Detailed results of HR3646E_NMR_em_bcr3 by PSVS
Output from PDBStat
Constraints analysis
table of NOE constraints
# -------------- SUMMARY OF RESTRAINTS ---------------
# TOTAL NUMBER OF NOE RESTRAINTS : 1571
# INTRA-RESIDUE RESTRAINTS (I=J) : 333
# SEQUENTIAL RESTRAINTS (I-J)=1 : 481
# BACKBONE-BACKBONE : 106
# BACKBONE-SIDE CHAIN : 29
# SIDE CHAIN-SIDE CHAIN : 346
# MEDIUM RANGE RESTRAINTS 1<(I-J)<5 : 425
# BACKBONE-BACKBONE : 104
# BACKBONE-SIDE CHAIN : 110
# SIDE CHAIN-SIDE CHAIN : 211
# LONG RANGE RESTRAINTS (I-J)>=5 : 332
# TOTAL HYDROGEN BOND RESTRAINTS : 0
# LONG RANGE H-BOND RESTR. (I-J)>=5 : 0
# DISULFIDE RESTRAINTS : 0
# INTRA-CHAIN RESTRAINTS : 1571
# INTER-CHAIN RESTRAINTS : 0
# AMBIGUOUS RESTRAINTS : 0
# -----------------------------------------------------
# -----------------------------------------------------
# -----------------------------------------------------
# RES # INTRA INTER seq med lng InterChain
MET 1 0 0.0 0.0 0.0 0.0 0.0
GLY 2 0 0.0 0.0 0.0 0.0 0.0
HIS 3 0 0.0 0.0 0.0 0.0 0.0
HIS 4 0 0.0 0.0 0.0 0.0 0.0
HIS 5 0 0.0 0.0 0.0 0.0 0.0
HIS 6 0 0.0 0.0 0.0 0.0 0.0
HIS 7 0 0.0 0.0 0.0 0.0 0.0
HIS 8 0 0.0 0.0 0.0 0.0 0.0
SER 9 0 0.0 0.0 0.0 0.0 0.0
HIS 10 0 0.0 0.0 0.0 0.0 0.0
MET 11 0 0.0 0.0 0.0 0.0 0.0
ALA 12 0 0.0 0.0 0.0 0.0 0.0
GLN 13 0 0.0 0.0 0.0 0.0 0.0
PHE 14 0 0.0 0.0 0.0 0.0 0.0
PRO 15 0 2.0 2.0 0.0 0.0 0.0
THR 16 1 5.0 5.0 0.0 0.0 0.0
PRO 17 0 6.0 6.0 0.0 0.0 0.0
PHE 18 3 3.0 3.0 0.0 0.0 0.0
GLY 19 0 0.5 0.5 0.0 0.0 0.0
GLY 20 0 1.0 1.0 0.0 0.0 0.0
SER 21 0 2.5 2.5 0.0 0.0 0.0
LEU 22 6 5.5 5.5 0.0 0.0 0.0
ASP 23 2 8.5 5.5 3.0 0.0 0.0
THR 24 1 10.5 6.5 2.0 2.0 0.0
TRP 25 4 15.0 6.0 0.5 8.5 0.0
ALA 26 1 12.0 2.5 6.0 3.5 0.0
ILE 27 4 20.0 4.0 10.5 5.5 0.0
THR 28 1 14.0 4.0 10.0 0.0 0.0
VAL 29 1 7.5 3.5 4.0 0.0 0.0
GLU 30 6 9.5 5.5 4.0 0.0 0.0
GLU 31 3 27.5 6.0 20.5 1.0 0.0
ARG 32 0 8.0 4.5 2.5 1.0 0.0
ALA 33 0 10.5 2.0 8.5 0.0 0.0
LYS 34 18 9.0 4.5 4.5 0.0 0.0
HIS 35 0 5.5 5.5 0.0 0.0 0.0
ASP 36 3 8.0 3.5 4.5 0.0 0.0
GLN 37 5 7.5 5.0 2.5 0.0 0.0
GLN 38 9 6.5 4.0 2.5 0.0 0.0
PHE 39 1 15.5 3.5 4.0 8.0 0.0
HIS 40 2 10.0 4.5 5.5 0.0 0.0
SER 41 3 7.0 4.0 3.0 0.0 0.0
LEU 42 7 21.5 5.0 3.0 13.5 0.0
LYS 43 12 7.5 5.5 1.5 0.5 0.0
PRO 44 0 18.5 5.5 6.5 6.5 0.0
ILE 45 3 8.5 5.5 3.0 0.0 0.0
SER 46 0 4.5 3.5 1.0 0.0 0.0
GLY 47 0 3.0 1.5 1.5 0.0 0.0
PHE 48 5 9.0 3.5 4.5 1.0 0.0
ILE 49 3 25.5 5.5 4.0 16.0 0.0
THR 50 1 11.0 4.5 5.5 1.0 0.0
GLY 51 0 6.0 2.5 2.0 1.5 0.0
ASP 52 3 5.0 2.0 3.0 0.0 0.0
GLN 53 9 14.5 4.5 8.5 1.5 0.0
ALA 54 0 11.5 3.5 4.5 3.5 0.0
ARG 55 9 7.5 4.0 3.5 0.0 0.0
ASN 56 2 10.0 5.0 5.0 0.0 0.0
PHE 57 5 11.0 4.0 2.0 5.0 0.0
PHE 58 4 14.0 4.5 3.0 6.5 0.0
PHE 59 5 12.5 4.5 4.0 4.0 0.0
GLN 60 7 6.0 4.5 0.5 1.0 0.0
SER 61 2 12.0 4.0 3.0 5.0 0.0
GLY 62 0 4.5 3.0 0.5 1.0 0.0
LEU 63 7 31.5 9.0 6.0 16.5 0.0
PRO 64 0 21.0 10.0 11.0 0.0 0.0
GLN 65 4 11.0 5.5 5.5 0.0 0.0
PRO 66 0 14.0 10.0 4.0 0.0 0.0
VAL 67 2 35.5 8.5 19.5 7.5 0.0
LEU 68 6 23.0 5.0 8.0 10.0 0.0
ALA 69 0 12.5 4.0 8.5 0.0 0.0
GLN 70 5 23.5 5.5 18.0 0.0 0.0
ILE 71 4 40.0 8.0 14.0 18.0 0.0
TRP 72 3 22.5 7.0 6.5 9.0 0.0
ALA 73 1 16.0 5.5 9.0 1.5 0.0
LEU 74 6 22.5 5.5 10.5 6.5 0.0
ALA 75 0 17.0 4.0 6.0 7.0 0.0
ASP 76 3 10.0 2.5 5.0 2.5 0.0
MET 77 5 15.0 5.5 1.5 8.0 0.0
ASN 78 2 6.5 4.0 2.0 0.5 0.0
ASN 79 4 6.0 2.0 2.5 1.5 0.0
ASP 80 3 6.0 3.0 3.0 0.0 0.0
GLY 81 0 5.0 2.0 0.5 2.5 0.0
ARG 82 5 5.5 4.5 0.5 0.5 0.0
MET 83 9 24.5 8.5 4.5 11.5 0.0
ASP 84 2 12.5 7.0 4.5 1.0 0.0
GLN 85 12 13.5 5.5 4.0 4.0 0.0
VAL 86 1 11.5 5.0 6.5 0.0 0.0
GLU 87 3 15.5 4.5 7.0 4.0 0.0
PHE 88 4 11.5 5.0 4.5 2.0 0.0
SER 89 0 6.5 3.0 3.5 0.0 0.0
ILE 90 3 25.5 2.5 4.5 18.5 0.0
ALA 91 0 3.5 2.0 0.5 1.0 0.0
MET 92 0 1.5 1.0 0.5 0.0 0.0
LYS 93 0 1.5 1.5 0.0 0.0 0.0
LEU 94 3 22.0 7.0 4.5 10.5 0.0
ILE 95 4 28.0 10.5 5.0 12.5 0.0
LYS 96 8 11.0 8.0 3.0 0.0 0.0
LEU 97 5 26.0 5.5 7.0 13.5 0.0
LYS 98 10 29.0 4.5 4.0 20.5 0.0
LEU 99 5 17.0 5.5 4.5 7.0 0.0
GLN 100 3 11.5 4.5 7.0 0.0 0.0
GLY 101 0 3.0 3.0 0.0 0.0 0.0
TYR 102 4 20.0 4.5 3.5 12.0 0.0
GLN 103 0 3.5 3.5 0.0 0.0 0.0
LEU 104 0 0.0 0.0 0.0 0.0 0.0
PRO 105 0 5.0 2.5 2.0 0.5 0.0
SER 106 3 6.0 4.5 0.0 1.5 0.0
ALA 107 0 6.5 3.0 2.0 1.5 0.0
LEU 108 4 8.0 1.0 3.5 3.5 0.0
PRO 109 0 0.0 0.0 0.0 0.0 0.0
PRO 110 0 7.5 3.5 4.0 0.0 0.0
VAL 111 2 23.0 7.5 8.5 7.0 0.0
MET 112 9 18.0 7.0 4.0 7.0 0.0
LYS 113 14 20.0 8.0 7.5 4.5 0.0
GLN 114 5 14.0 8.5 5.5 0.0 0.0
GLN 115 4 7.5 7.5 0.0 0.0 0.0
PRO 116 0 7.0 7.0 0.0 0.0 0.0
VAL 117 1 5.5 5.5 0.0 0.0 0.0
ALA 118 0 3.0 3.0 0.0 0.0 0.0
ILE 119 4 1.5 1.5 0.0 0.0 0.0
SER 120 0 1.5 1.5 0.0 0.0 0.0
SER 121 0 0.5 0.5 0.0 0.0 0.0
# TOTAL 333 1238.0 481.0 425.0 332.0 0.0
# TOTAL NUMBER OF RESTRAINTS (CHECKING): 1571.0
List of conformationally-resticting NOE constraints
assign ((resid 15 and name HA )) ( (resid 16 and name HN )) 2.99 2.99 0.00
assign ((resid 17 and name HA )) ( (resid 18 and name HN )) 3.52 3.52 0.00
assign ((resid 19 and name HN )) ( (resid 20 and name HN )) 5.00 5.00 0.00
assign ((resid 21 and name HN )) ( (resid 22 and name HN )) 4.94 4.94 0.00
assign ((resid 21 and name HA )) ( (resid 22 and name HN )) 3.14 3.14 0.00
assign ((resid 21 and name HB2 )) ( (resid 22 and name HN )) 4.60 4.60 0.00
assign ((resid 21 and name HB1 )) ( (resid 22 and name HN )) 4.60 4.60 0.00
assign ((resid 22 and name HA )) ( (resid 23 and name HN )) 3.33 3.33 0.00
assign ((resid 22 and name HB2 )) ( (resid 23 and name HN )) 4.07 4.07 0.00
assign ((resid 22 and name HB1 )) ( (resid 23 and name HN )) 4.07 4.07 0.00
assign ((resid 23 and name HN )) ( (resid 24 and name HN )) 4.07 4.07 0.00
assign ((resid 23 and name HA )) ( (resid 24 and name HN )) 3.17 3.17 0.00
assign ((resid 23 and name HB2 )) ( (resid 24 and name HN )) 5.19 5.19 0.00
assign ((resid 23 and name HB1 )) ( (resid 24 and name HN )) 5.19 5.19 0.00
assign ((resid 24 and name HN )) ( (resid 25 and name HN )) 3.67 3.67 0.00
assign ((resid 24 and name HB )) ( (resid 25 and name HN )) 3.64 3.64 0.00
assign ((resid 25 and name HN )) ( (resid 26 and name HN )) 2.96 2.96 0.00
assign ((resid 25 and name HB2 )) ( (resid 26 and name HN )) 4.82 4.82 0.00
assign ((resid 25 and name HB1 )) ( (resid 26 and name HN )) 3.92 3.92 0.00
assign ((resid 26 and name HA )) ( (resid 27 and name HN )) 2.80 2.80 0.00
assign ((resid 27 and name HA )) ( (resid 28 and name HN )) 3.17 3.17 0.00
assign ((resid 27 and name HB )) ( (resid 28 and name HN )) 4.38 4.38 0.00
assign ((resid 28 and name HN )) ( (resid 29 and name HN )) 4.79 4.79 0.00
assign ((resid 30 and name HB2 )) ( (resid 31 and name HN )) 3.83 3.83 0.00
assign ((resid 30 and name HB1 )) ( (resid 31 and name HN )) 3.83 3.83 0.00
assign ((resid 32 and name HN )) ( (resid 33 and name HN )) 3.39 3.39 0.00
assign ((resid 32 and name HB2 )) ( (resid 33 and name HN )) 3.70 3.70 0.00
assign ((resid 32 and name HB1 )) ( (resid 33 and name HN )) 3.95 3.95 0.00
assign ((resid 34 and name HB2 )) ( (resid 35 and name HN )) 4.20 4.20 0.00
assign ((resid 35 and name HB2 )) ( (resid 36 and name HN )) 3.95 3.95 0.00
assign ((resid 35 and name HB1 )) ( (resid 36 and name HN )) 3.95 3.95 0.00
assign ((resid 36 and name HN )) ( (resid 37 and name HN )) 3.55 3.55 0.00
assign ((resid 36 and name HB2 )) ( (resid 37 and name HN )) 4.17 4.17 0.00
assign ((resid 39 and name HN )) ( (resid 40 and name HN )) 3.79 3.79 0.00
assign ((resid 39 and name HB2 )) ( (resid 40 and name HN )) 3.98 3.98 0.00
assign ((resid 39 and name HB1 )) ( (resid 40 and name HN )) 3.98 3.98 0.00
assign ((resid 41 and name HB2 )) ( (resid 42 and name HN )) 4.45 4.45 0.00
assign ((resid 41 and name HB1 )) ( (resid 42 and name HN )) 4.45 4.45 0.00
assign ((resid 42 and name HN )) ( (resid 43 and name HN )) 3.21 3.21 0.00
assign ((resid 42 and name HB2 )) ( (resid 43 and name HN )) 4.45 4.45 0.00
assign ((resid 42 and name HB1 )) ( (resid 43 and name HN )) 4.35 4.35 0.00
assign ((resid 44 and name HA )) ( (resid 45 and name HN )) 2.90 2.90 0.00
assign ((resid 44 and name HB2 )) ( (resid 45 and name HN )) 3.73 3.73 0.00
assign ((resid 44 and name HB1 )) ( (resid 45 and name HN )) 4.11 4.11 0.00
assign ((resid 46 and name HB2 )) ( (resid 47 and name HN )) 5.50 5.50 0.00
assign ((resid 47 and name HN )) ( (resid 48 and name HN )) 3.27 3.27 0.00
assign ((resid 48 and name HA )) ( (resid 49 and name HN )) 3.11 3.11 0.00
assign ((resid 48 and name HB2 )) ( (resid 49 and name HN )) 4.51 4.51 0.00
assign ((resid 48 and name HB1 )) ( (resid 49 and name HN )) 4.51 4.51 0.00
assign ((resid 49 and name HA )) ( (resid 50 and name HN )) 3.11 3.11 0.00
assign ((resid 49 and name HB )) ( (resid 50 and name HN )) 3.36 3.36 0.00
assign ((resid 50 and name HA )) ( (resid 51 and name HN )) 2.99 2.99 0.00
assign ((resid 50 and name HB )) ( (resid 51 and name HN )) 3.79 3.79 0.00
assign ((resid 52 and name HN )) ( (resid 53 and name HN )) 3.79 3.79 0.00
assign ((resid 53 and name HN )) ( (resid 54 and name HN )) 3.36 3.36 0.00
assign ((resid 53 and name HB1 )) ( (resid 54 and name HN )) 4.11 4.11 0.00
assign ((resid 55 and name HN )) ( (resid 56 and name HN )) 3.42 3.42 0.00
assign ((resid 55 and name HB2 )) ( (resid 56 and name HN )) 4.14 4.14 0.00
assign ((resid 55 and name HB1 )) ( (resid 56 and name HN )) 4.14 4.14 0.00
assign ((resid 56 and name HB1 )) ( (resid 57 and name HN )) 3.86 3.86 0.00
assign ((resid 57 and name HN )) ( (resid 58 and name HN )) 3.27 3.27 0.00
assign ((resid 57 and name HB2 )) ( (resid 58 and name HN )) 4.01 4.01 0.00
assign ((resid 57 and name HB1 )) ( (resid 58 and name HN )) 3.70 3.70 0.00
assign ((resid 58 and name HN )) ( (resid 59 and name HN )) 3.39 3.39 0.00
assign ((resid 58 and name HB2 )) ( (resid 59 and name HN )) 5.50 5.50 0.00
assign ((resid 59 and name HB2 )) ( (resid 60 and name HN )) 4.35 4.35 0.00
assign ((resid 59 and name HB1 )) ( (resid 60 and name HN )) 4.35 4.35 0.00
assign ((resid 60 and name HN )) ( (resid 61 and name HN )) 3.45 3.45 0.00
assign ((resid 60 and name HB2 )) ( (resid 61 and name HN )) 5.28 5.28 0.00
assign ((resid 60 and name HB1 )) ( (resid 61 and name HN )) 5.28 5.28 0.00
assign ((resid 61 and name HN )) ( (resid 62 and name HN )) 3.27 3.27 0.00
assign ((resid 61 and name HB2 )) ( (resid 62 and name HN )) 4.23 4.23 0.00
assign ((resid 61 and name HB1 )) ( (resid 62 and name HN )) 4.23 4.23 0.00
assign ((resid 64 and name HA )) ( (resid 65 and name HN )) 3.21 3.21 0.00
assign ((resid 64 and name HB1 )) ( (resid 65 and name HN )) 4.23 4.23 0.00
assign ((resid 66 and name HB2 )) ( (resid 67 and name HN )) 4.63 4.63 0.00
assign ((resid 66 and name HB1 )) ( (resid 67 and name HN )) 4.63 4.63 0.00
assign ((resid 67 and name HB )) ( (resid 68 and name HN )) 3.48 3.48 0.00
assign ((resid 68 and name HN )) ( (resid 69 and name HN )) 3.27 3.27 0.00
assign ((resid 68 and name HB2 )) ( (resid 69 and name HN )) 3.79 3.79 0.00
assign ((resid 68 and name HB1 )) ( (resid 69 and name HN )) 3.39 3.39 0.00
assign ((resid 70 and name HB1 )) ( (resid 71 and name HN )) 4.23 4.23 0.00
assign ((resid 71 and name HN )) ( (resid 72 and name HN )) 3.30 3.30 0.00
assign ((resid 71 and name HB )) ( (resid 72 and name HN )) 3.33 3.33 0.00
assign ((resid 72 and name HN )) ( (resid 73 and name HN )) 3.11 3.11 0.00
assign ((resid 72 and name HB1 )) ( (resid 73 and name HN )) 3.02 3.02 0.00
assign ((resid 74 and name HN )) ( (resid 75 and name HN )) 2.93 2.93 0.00
assign ((resid 74 and name HB2 )) ( (resid 75 and name HN )) 3.30 3.30 0.00
assign ((resid 74 and name HB1 )) ( (resid 75 and name HN )) 3.48 3.48 0.00
assign ((resid 75 and name HN )) ( (resid 76 and name HN )) 2.99 2.99 0.00
assign ((resid 76 and name HA )) ( (resid 77 and name HN )) 3.02 3.02 0.00
assign ((resid 76 and name HB2 )) ( (resid 77 and name HN )) 5.07 5.07 0.00
assign ((resid 76 and name HB1 )) ( (resid 77 and name HN )) 5.07 5.07 0.00
assign ((resid 77 and name HB2 )) ( (resid 78 and name HN )) 3.64 3.64 0.00
assign ((resid 77 and name HB1 )) ( (resid 78 and name HN )) 3.92 3.92 0.00
assign ((resid 78 and name HN )) ( (resid 79 and name HN )) 3.17 3.17 0.00
assign ((resid 79 and name HA )) ( (resid 80 and name HN )) 2.71 2.71 0.00
assign ((resid 79 and name HB2 )) ( (resid 80 and name HN )) 4.66 4.66 0.00
assign ((resid 79 and name HB1 )) ( (resid 80 and name HN )) 4.66 4.66 0.00
assign ((resid 80 and name HB2 )) ( (resid 81 and name HN )) 5.28 5.28 0.00
assign ((resid 80 and name HB1 )) ( (resid 81 and name HN )) 5.28 5.28 0.00
assign ((resid 81 and name HN )) ( (resid 82 and name HN )) 3.36 3.36 0.00
assign ((resid 82 and name HA )) ( (resid 83 and name HN )) 3.36 3.36 0.00
assign ((resid 82 and name HB2 )) ( (resid 83 and name HN )) 3.67 3.67 0.00
assign ((resid 82 and name HB1 )) ( (resid 83 and name HN )) 3.67 3.67 0.00
assign ((resid 83 and name HN )) ( (resid 84 and name HN )) 4.91 4.91 0.00
assign ((resid 83 and name HA )) ( (resid 84 and name HN )) 2.90 2.90 0.00
assign ((resid 83 and name HB2 )) ( (resid 84 and name HN )) 4.54 4.54 0.00
assign ((resid 83 and name HB1 )) ( (resid 84 and name HN )) 4.54 4.54 0.00
assign ((resid 84 and name HA )) ( (resid 85 and name HN )) 3.42 3.42 0.00
assign ((resid 84 and name HB2 )) ( (resid 85 and name HN )) 3.70 3.70 0.00
assign ((resid 84 and name HB1 )) ( (resid 85 and name HN )) 3.70 3.70 0.00
assign ((resid 85 and name HB1 )) ( (resid 86 and name HN )) 4.63 4.63 0.00
assign ((resid 87 and name HN )) ( (resid 88 and name HN )) 3.70 3.70 0.00
assign ((resid 88 and name HN )) ( (resid 89 and name HN )) 3.86 3.86 0.00
assign ((resid 88 and name HA )) ( (resid 89 and name HN )) 3.48 3.48 0.00
assign ((resid 88 and name HB2 )) ( (resid 89 and name HN )) 4.48 4.48 0.00
assign ((resid 88 and name HB1 )) ( (resid 89 and name HN )) 4.48 4.48 0.00
assign ((resid 94 and name HA )) ( (resid 95 and name HN )) 3.55 3.55 0.00
assign ((resid 94 and name HB2 )) ( (resid 95 and name HN )) 3.55 3.55 0.00
assign ((resid 94 and name HB1 )) ( (resid 95 and name HN )) 3.55 3.55 0.00
assign ((resid 95 and name HB )) ( (resid 96 and name HN )) 3.55 3.55 0.00
assign ((resid 96 and name HN )) ( (resid 97 and name HN )) 4.04 4.04 0.00
assign ((resid 97 and name HN )) ( (resid 98 and name HN )) 3.70 3.70 0.00
assign ((resid 98 and name HB2 )) ( (resid 99 and name HN )) 4.23 4.23 0.00
assign ((resid 98 and name HB1 )) ( (resid 99 and name HN )) 4.23 4.23 0.00
assign ((resid 99 and name HB2 )) ( (resid 100 and name HN )) 4.88 4.88 0.00
assign ((resid 99 and name HB1 )) ( (resid 100 and name HN )) 5.19 5.19 0.00
assign ((resid 100 and name HB2 )) ( (resid 101 and name HN )) 5.50 5.50 0.00
assign ((resid 100 and name HB1 )) ( (resid 101 and name HN )) 5.50 5.50 0.00
assign ((resid 101 and name HN )) ( (resid 102 and name HN )) 3.24 3.24 0.00
assign ((resid 102 and name HA )) ( (resid 103 and name HN )) 3.17 3.17 0.00
assign ((resid 102 and name HB2 )) ( (resid 103 and name HN )) 3.61 3.61 0.00
assign ((resid 102 and name HB1 )) ( (resid 103 and name HN )) 3.61 3.61 0.00
assign ((resid 105 and name HA )) ( (resid 106 and name HN )) 3.02 3.02 0.00
assign ((resid 105 and name HB2 )) ( (resid 106 and name HN )) 3.86 3.86 0.00
assign ((resid 106 and name HN )) ( (resid 107 and name HN )) 3.11 3.11 0.00
assign ((resid 106 and name HB2 )) ( (resid 107 and name HN )) 4.20 4.20 0.00
assign ((resid 106 and name HB1 )) ( (resid 107 and name HN )) 4.20 4.20 0.00
assign ((resid 107 and name HA )) ( (resid 108 and name HN )) 2.96 2.96 0.00
assign ((resid 110 and name HB1 )) ( (resid 111 and name HN )) 4.35 4.35 0.00
assign ((resid 111 and name HN )) ( (resid 112 and name HN )) 3.45 3.45 0.00
assign ((resid 111 and name HB )) ( (resid 112 and name HN )) 3.95 3.95 0.00
assign ((resid 113 and name HB2 )) ( (resid 114 and name HN )) 5.04 5.04 0.00
assign ((resid 113 and name HB1 )) ( (resid 114 and name HN )) 5.04 5.04 0.00
assign ((resid 114 and name HN )) ( (resid 115 and name HN )) 5.25 5.25 0.00
assign ((resid 114 and name HA )) ( (resid 115 and name HN )) 2.96 2.96 0.00
assign ((resid 114 and name HB2 )) ( (resid 115 and name HN )) 3.70 3.70 0.00
assign ((resid 114 and name HB1 )) ( (resid 115 and name HN )) 3.70 3.70 0.00
assign ((resid 116 and name HA )) ( (resid 117 and name HN )) 2.93 2.93 0.00
assign ((resid 116 and name HB1 )) ( (resid 117 and name HN )) 4.54 4.54 0.00
assign ((resid 117 and name HA )) ( (resid 118 and name HN )) 2.74 2.74 0.00
assign ((resid 117 and name HB )) ( (resid 118 and name HN )) 3.64 3.64 0.00
assign ((resid 118 and name HN )) ( (resid 119 and name HN )) 4.04 4.04 0.00
assign ((resid 16 and name HN )) ( (resid 16 and name HB )) 3.92 3.92 0.00
assign ((resid 22 and name HN )) ( (resid 22 and name HB2 )) 3.86 3.86 0.00
assign ((resid 22 and name HN )) ( (resid 22 and name HB1 )) 3.86 3.86 0.00
assign ((resid 23 and name HN )) ( (resid 23 and name HB2 )) 3.70 3.70 0.00
assign ((resid 24 and name HN )) ( (resid 24 and name HB )) 3.58 3.58 0.00
assign ((resid 25 and name HN )) ( (resid 25 and name HB2 )) 3.67 3.67 0.00
assign ((resid 25 and name HN )) ( (resid 25 and name HB1 )) 3.58 3.58 0.00
assign ((resid 27 and name HN )) ( (resid 27 and name HB )) 3.08 3.08 0.00
assign ((resid 29 and name HN )) ( (resid 29 and name HB )) 2.99 2.99 0.00
assign ((resid 30 and name HN )) ( (resid 30 and name HB1 )) 3.39 3.39 0.00
assign ((resid 34 and name HN )) ( (resid 34 and name HB1 )) 3.64 3.64 0.00
assign ((resid 36 and name HN )) ( (resid 36 and name HB2 )) 3.70 3.70 0.00
assign ((resid 36 and name HN )) ( (resid 36 and name HB1 )) 3.70 3.70 0.00
assign ((resid 38 and name HN )) ( (resid 38 and name HB2 )) 3.27 3.27 0.00
assign ((resid 38 and name HN )) ( (resid 38 and name HB1 )) 3.89 3.89 0.00
assign ((resid 41 and name HN )) ( (resid 41 and name HB2 )) 3.48 3.48 0.00
assign ((resid 41 and name HN )) ( (resid 41 and name HB1 )) 3.48 3.48 0.00
assign ((resid 42 and name HN )) ( (resid 42 and name HB2 )) 3.52 3.52 0.00
assign ((resid 42 and name HN )) ( (resid 42 and name HB1 )) 3.58 3.58 0.00
assign ((resid 43 and name HN )) ( (resid 43 and name HA )) 2.65 2.65 0.00
assign ((resid 45 and name HN )) ( (resid 45 and name HB )) 3.21 3.21 0.00
assign ((resid 48 and name HN )) ( (resid 48 and name HB2 )) 3.86 3.86 0.00
assign ((resid 48 and name HN )) ( (resid 48 and name HB1 )) 3.86 3.86 0.00
assign ((resid 52 and name HN )) ( (resid 52 and name HB2 )) 3.48 3.48 0.00
assign ((resid 52 and name HN )) ( (resid 52 and name HB1 )) 3.48 3.48 0.00
assign ((resid 55 and name HN )) ( (resid 55 and name HB2 )) 3.76 3.76 0.00
assign ((resid 55 and name HN )) ( (resid 55 and name HB1 )) 3.76 3.76 0.00
assign ((resid 56 and name HN )) ( (resid 56 and name HB2 )) 2.86 2.86 0.00
assign ((resid 57 and name HN )) ( (resid 57 and name HB2 )) 3.61 3.61 0.00
assign ((resid 57 and name HN )) ( (resid 57 and name HB1 )) 3.61 3.61 0.00
assign ((resid 58 and name HN )) ( (resid 58 and name HB2 )) 4.04 4.04 0.00
assign ((resid 58 and name HN )) ( (resid 58 and name HB1 )) 4.04 4.04 0.00
assign ((resid 60 and name HN )) ( (resid 60 and name HB1 )) 3.89 3.89 0.00
assign ((resid 61 and name HN )) ( (resid 61 and name HB2 )) 3.89 3.89 0.00
assign ((resid 61 and name HN )) ( (resid 61 and name HB1 )) 3.89 3.89 0.00
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assign ((resid 48 and name HN )) ( (resid 48 and name HB* )) 3.62 3.62 0.00
assign ((resid 48 and name HB* )) ( (resid 49 and name HN )) 4.18 4.18 0.00
assign ((resid 49 and name HN )) ( (resid 49 and name HG1* )) 4.52 4.52 0.00
assign ((resid 49 and name HN )) ( (resid 85 and name HE2* )) 6.36 6.36 0.00
assign ((resid 49 and name HB )) ( (resid 53 and name HB* )) 6.38 6.38 0.00
assign ((resid 49 and name HG2* )) ( (resid 53 and name HB* )) 7.40 7.40 0.00
assign ((resid 49 and name HG2* )) ( (resid 53 and name HG* )) 7.40 7.40 0.00
assign ((resid 49 and name HG2* )) ( (resid 53 and name HE2* )) 7.38 7.38 0.00
assign ((resid 49 and name HG1* )) ( (resid 50 and name HN )) 6.38 6.38 0.00
assign ((resid 49 and name HG1* )) ( (resid 51 and name HA* )) 7.26 7.26 0.00
assign ((resid 49 and name HG1* )) ( (resid 85 and name HE2* )) 6.32 6.32 0.00
assign ((resid 49 and name HG11 )) ( (resid 85 and name HE21 )) 7.26 7.26 0.00
assign ((resid 49 and name HG11 )) ( (resid 85 and name HE22 )) 7.26 7.26 0.00
assign ((resid 49 and name HD1* )) ( (resid 53 and name HB* )) 7.40 7.40 0.00
assign ((resid 50 and name HN )) ( (resid 53 and name HB* )) 4.12 4.12 0.00
assign ((resid 50 and name HN )) ( (resid 53 and name HG* )) 6.38 6.38 0.00
assign ((resid 50 and name HA )) ( (resid 85 and name HE2* )) 6.36 6.36 0.00
assign ((resid 50 and name HB )) ( (resid 52 and name HB* )) 6.38 6.38 0.00
assign ((resid 50 and name HG2* )) ( (resid 53 and name HG* )) 7.40 7.40 0.00
assign ((resid 51 and name HA* )) ( (resid 54 and name HN )) 5.42 5.42 0.00
assign ((resid 51 and name HA* )) ( (resid 54 and name HB* )) 7.40 7.40 0.00
assign ((resid 51 and name HA* )) ( (resid 72 and name HZ3 )) 6.38 6.38 0.00
assign ((resid 52 and name HN )) ( (resid 52 and name HB* )) 3.18 3.18 0.00
assign ((resid 52 and name HA )) ( (resid 55 and name HB* )) 5.73 5.73 0.00
assign ((resid 53 and name HN )) ( (resid 53 and name HB* )) 3.81 3.81 0.00
assign ((resid 53 and name HN )) ( (resid 53 and name HG* )) 5.22 5.22 0.00
assign ((resid 53 and name HA )) ( (resid 53 and name HE2* )) 6.36 6.36 0.00
assign ((resid 53 and name HA )) ( (resid 56 and name HD2* )) 6.36 6.36 0.00
assign ((resid 53 and name HB1 )) ( (resid 53 and name HE21 )) 7.26 7.26 0.00
assign ((resid 53 and name HB1 )) ( (resid 53 and name HE22 )) 7.26 7.26 0.00
assign ((resid 53 and name HB* )) ( (resid 54 and name HN )) 3.89 3.89 0.00
assign ((resid 55 and name HN )) ( (resid 55 and name HG* )) 4.70 4.70 0.00
assign ((resid 55 and name HA )) ( (resid 58 and name HB* )) 6.29 6.29 0.00
assign ((resid 55 and name HB* )) ( (resid 56 and name HN )) 3.81 3.81 0.00
assign ((resid 55 and name HG* )) ( (resid 56 and name HN )) 6.38 6.38 0.00
assign ((resid 58 and name HB* )) ( (resid 68 and name HD1* )) 7.40 7.40 0.00
assign ((resid 58 and name HB* )) ( (resid 68 and name HD2* )) 5.78 5.78 0.00
assign ((resid 58 and name HB* )) ( (resid 95 and name HG2* )) 7.40 7.40 0.00
assign ((resid 58 and name HB* )) ( (resid 95 and name HD1* )) 6.10 6.10 0.00
assign ((resid 59 and name HN )) ( (resid 59 and name HB* )) 3.10 3.10 0.00
assign ((resid 59 and name HB* )) ( (resid 60 and name HN )) 4.14 4.14 0.00
assign ((resid 59 and name HB* )) ( (resid 68 and name HD1* )) 7.40 7.40 0.00
assign ((resid 60 and name HN )) ( (resid 60 and name HB* )) 3.63 3.63 0.00
assign ((resid 60 and name HN )) ( (resid 60 and name HE2* )) 6.36 6.36 0.00
assign ((resid 60 and name HA )) ( (resid 60 and name HE2* )) 6.36 6.36 0.00
assign ((resid 60 and name HE2* )) ( (resid 61 and name HN )) 6.36 6.36 0.00
assign ((resid 61 and name HB* )) ( (resid 62 and name HN )) 4.03 4.03 0.00
assign ((resid 61 and name HB* )) ( (resid 63 and name HN )) 6.26 6.26 0.00
assign ((resid 61 and name HB* )) ( (resid 63 and name HD1* )) 6.97 6.97 0.00
assign ((resid 61 and name HB* )) ( (resid 68 and name HD2* )) 7.40 7.40 0.00
assign ((resid 61 and name HB* )) ( (resid 95 and name HG2* )) 5.17 5.17 0.00
assign ((resid 61 and name HB* )) ( (resid 99 and name HD* )) 7.24 7.24 0.00
assign ((resid 61 and name HB2 )) ( (resid 99 and name HD1* )) 8.28 8.28 0.00
assign ((resid 61 and name HB2 )) ( (resid 99 and name HD2* )) 8.28 8.28 0.00
assign ((resid 62 and name HA* )) ( (resid 99 and name HD* )) 8.94 8.94 0.00
assign ((resid 63 and name HN )) ( (resid 63 and name HB* )) 3.85 3.85 0.00
assign ((resid 63 and name HA )) ( (resid 64 and name HD* )) 3.48 3.48 0.00
assign ((resid 63 and name HA )) ( (resid 99 and name HD* )) 8.07 8.07 0.00
assign ((resid 63 and name HB* )) ( (resid 64 and name HD* )) 5.24 5.24 0.00
assign ((resid 63 and name HB* )) ( (resid 67 and name HB )) 6.04 6.04 0.00
assign ((resid 63 and name HB* )) ( (resid 67 and name HG1* )) 6.10 6.10 0.00
assign ((resid 63 and name HB* )) ( (resid 67 and name HG2* )) 7.40 7.40 0.00
assign ((resid 63 and name HB* )) ( (resid 68 and name HN )) 5.23 5.23 0.00
assign ((resid 63 and name HB* )) ( (resid 68 and name HA )) 6.38 6.38 0.00
assign ((resid 63 and name HB* )) ( (resid 68 and name HD2* )) 7.40 7.40 0.00
assign ((resid 63 and name HB* )) ( (resid 71 and name HD1* )) 7.40 7.40 0.00
assign ((resid 63 and name HB* )) ( (resid 95 and name HG2* )) 7.40 7.40 0.00
assign ((resid 63 and name HD1* )) ( (resid 98 and name HB* )) 5.80 5.80 0.00
assign ((resid 63 and name HD1* )) ( (resid 98 and name HD* )) 7.40 7.40 0.00
assign ((resid 63 and name HD2* )) ( (resid 64 and name HG* )) 7.19 7.19 0.00
assign ((resid 63 and name HD2* )) ( (resid 64 and name HD* )) 5.27 5.27 0.00
assign ((resid 63 and name HD2* )) ( (resid 98 and name HB* )) 5.71 5.71 0.00
assign ((resid 63 and name HD2* )) ( (resid 98 and name HG* )) 6.08 6.08 0.00
assign ((resid 63 and name HD2* )) ( (resid 98 and name HE* )) 5.77 5.77 0.00
assign ((resid 64 and name HB2 )) ( (resid 66 and name HD* )) 4.94 4.94 0.00
assign ((resid 64 and name HB1 )) ( (resid 66 and name HD* )) 4.91 4.91 0.00
assign ((resid 64 and name HG* )) ( (resid 67 and name HN )) 6.39 6.39 0.00
assign ((resid 64 and name HG* )) ( (resid 67 and name HG2* )) 5.52 5.52 0.00
assign ((resid 64 and name HD* )) ( (resid 67 and name HB )) 5.93 5.93 0.00
assign ((resid 64 and name HD* )) ( (resid 67 and name HG1* )) 6.39 6.39 0.00
assign ((resid 64 and name HD* )) ( (resid 67 and name HG2* )) 5.85 5.85 0.00
assign ((resid 64 and name HD* )) ( (resid 68 and name HD2* )) 7.41 7.41 0.00
assign ((resid 65 and name HB* )) ( (resid 67 and name HN )) 6.38 6.38 0.00
assign ((resid 65 and name HG* )) ( (resid 66 and name HD* )) 7.27 7.27 0.00
assign ((resid 65 and name HG* )) ( (resid 67 and name HN )) 6.38 6.38 0.00
assign ((resid 65 and name HG* )) ( (resid 69 and name HB* )) 6.38 6.38 0.00
assign ((resid 66 and name HB* )) ( (resid 67 and name HN )) 4.42 4.42 0.00
assign ((resid 66 and name HB* )) ( (resid 67 and name HA )) 5.92 5.92 0.00
assign ((resid 66 and name HB* )) ( (resid 67 and name HG2* )) 5.76 5.76 0.00
assign ((resid 66 and name HG* )) ( (resid 67 and name HN )) 5.11 5.11 0.00
assign ((resid 66 and name HG* )) ( (resid 67 and name HG2* )) 7.41 7.41 0.00
assign ((resid 66 and name HD* )) ( (resid 67 and name HN )) 5.09 5.09 0.00
assign ((resid 66 and name HD* )) ( (resid 67 and name HG2* )) 7.41 7.41 0.00
assign ((resid 67 and name HN )) ( (resid 70 and name HG* )) 6.38 6.38 0.00
assign ((resid 67 and name HA )) ( (resid 70 and name HB* )) 4.06 4.06 0.00
assign ((resid 67 and name HG1* )) ( (resid 70 and name HG* )) 7.40 7.40 0.00
assign ((resid 67 and name HG1* )) ( (resid 98 and name HB* )) 6.81 6.81 0.00
assign ((resid 67 and name HG1* )) ( (resid 98 and name HD* )) 6.11 6.11 0.00
assign ((resid 67 and name HG1* )) ( (resid 98 and name HE* )) 5.49 5.49 0.00
assign ((resid 67 and name HG2* )) ( (resid 70 and name HG* )) 7.40 7.40 0.00
assign ((resid 67 and name HG2* )) ( (resid 98 and name HD* )) 7.40 7.40 0.00
assign ((resid 67 and name HG2* )) ( (resid 98 and name HE* )) 5.95 5.95 0.00
assign ((resid 70 and name HN )) ( (resid 70 and name HB* )) 3.02 3.02 0.00
assign ((resid 70 and name HN )) ( (resid 71 and name HG1* )) 6.38 6.38 0.00
assign ((resid 70 and name HB* )) ( (resid 71 and name HN )) 3.89 3.89 0.00
assign ((resid 70 and name HB* )) ( (resid 71 and name HG1* )) 7.26 7.26 0.00
assign ((resid 70 and name HB* )) ( (resid 73 and name HN )) 6.38 6.38 0.00
assign ((resid 70 and name HB* )) ( (resid 74 and name HD1* )) 5.90 5.90 0.00
assign ((resid 70 and name HG* )) ( (resid 73 and name HN )) 6.38 6.38 0.00
assign ((resid 70 and name HG* )) ( (resid 73 and name HB* )) 6.32 6.32 0.00
assign ((resid 70 and name HG* )) ( (resid 74 and name HG )) 6.38 6.38 0.00
assign ((resid 70 and name HG* )) ( (resid 74 and name HD1* )) 6.11 6.11 0.00
assign ((resid 70 and name HE2* )) ( (resid 73 and name HN )) 6.36 6.36 0.00
assign ((resid 70 and name HE2* )) ( (resid 73 and name HB* )) 7.38 7.38 0.00
assign ((resid 70 and name HE2* )) ( (resid 74 and name HD2* )) 7.38 7.38 0.00
assign ((resid 71 and name HA )) ( (resid 94 and name HB* )) 6.38 6.38 0.00
assign ((resid 71 and name HB )) ( (resid 94 and name HD* )) 8.07 8.07 0.00
assign ((resid 71 and name HG2* )) ( (resid 94 and name HB* )) 5.54 5.54 0.00
assign ((resid 71 and name HG2* )) ( (resid 94 and name HD* )) 9.09 9.09 0.00
assign ((resid 71 and name HG1* )) ( (resid 74 and name HB2 )) 6.38 6.38 0.00
assign ((resid 71 and name HG1* )) ( (resid 95 and name HB )) 6.38 6.38 0.00
assign ((resid 71 and name HG1* )) ( (resid 95 and name HD1* )) 5.79 5.79 0.00
assign ((resid 71 and name HG1* )) ( (resid 98 and name HB* )) 6.32 6.32 0.00
assign ((resid 71 and name HG12 )) ( (resid 98 and name HB2 )) 7.26 7.26 0.00
assign ((resid 71 and name HG11 )) ( (resid 98 and name HB2 )) 7.26 7.26 0.00
assign ((resid 71 and name HD1* )) ( (resid 94 and name HB* )) 7.40 7.40 0.00
assign ((resid 71 and name HD1* )) ( (resid 94 and name HD* )) 8.16 8.16 0.00
assign ((resid 72 and name HD1 )) ( (resid 76 and name HB* )) 6.38 6.38 0.00
assign ((resid 72 and name HZ2 )) ( (resid 76 and name HB* )) 6.38 6.38 0.00
assign ((resid 73 and name HN )) ( (resid 94 and name HD* )) 8.07 8.07 0.00
assign ((resid 73 and name HB* )) ( (resid 79 and name HD2* )) 7.38 7.38 0.00
assign ((resid 74 and name HN )) ( (resid 106 and name HB* )) 6.38 6.38 0.00
assign ((resid 74 and name HD2* )) ( (resid 108 and name HB* )) 6.37 6.37 0.00
assign ((resid 75 and name HA )) ( (resid 90 and name HG1* )) 6.38 6.38 0.00
assign ((resid 75 and name HA )) ( (resid 94 and name HB* )) 6.38 6.38 0.00
assign ((resid 76 and name HN )) ( (resid 76 and name HB* )) 3.13 3.13 0.00
assign ((resid 76 and name HB* )) ( (resid 79 and name HN )) 6.38 6.38 0.00
assign ((resid 76 and name HB* )) ( (resid 80 and name HN )) 6.38 6.38 0.00
assign ((resid 76 and name HB* )) ( (resid 83 and name HE* )) 7.21 7.21 0.00
assign ((resid 77 and name HN )) ( (resid 79 and name HB* )) 6.38 6.38 0.00
assign ((resid 77 and name HG* )) ( (resid 78 and name HN )) 5.32 5.32 0.00
assign ((resid 77 and name HG* )) ( (resid 90 and name HG2* )) 7.40 7.40 0.00
assign ((resid 77 and name HG* )) ( (resid 90 and name HD1* )) 6.34 6.34 0.00
assign ((resid 77 and name HE* )) ( (resid 90 and name HG1* )) 5.14 5.14 0.00
assign ((resid 78 and name HN )) ( (resid 87 and name HG* )) 6.38 6.38 0.00
assign ((resid 78 and name HD2* )) ( (resid 80 and name HA )) 6.36 6.36 0.00
assign ((resid 79 and name HN )) ( (resid 79 and name HB* )) 3.53 3.53 0.00
assign ((resid 79 and name HA )) ( (resid 87 and name HG* )) 6.38 6.38 0.00
assign ((resid 79 and name HD2* )) ( (resid 83 and name HN )) 6.36 6.36 0.00
assign ((resid 80 and name HN )) ( (resid 80 and name HB* )) 3.60 3.60 0.00
assign ((resid 82 and name HN )) ( (resid 82 and name HG* )) 5.17 5.17 0.00
assign ((resid 82 and name HB* )) ( (resid 83 and name HN )) 3.44 3.44 0.00
assign ((resid 82 and name HD* )) ( (resid 83 and name HN )) 6.38 6.38 0.00
assign ((resid 83 and name HN )) ( (resid 83 and name HB* )) 3.82 3.82 0.00
assign ((resid 83 and name HB* )) ( (resid 84 and name HN )) 4.28 4.28 0.00
assign ((resid 83 and name HB* )) ( (resid 87 and name HB* )) 6.32 6.32 0.00
assign ((resid 83 and name HB1 )) ( (resid 87 and name HB2 )) 7.26 7.26 0.00
assign ((resid 83 and name HB1 )) ( (resid 87 and name HB1 )) 7.26 7.26 0.00
assign ((resid 83 and name HG* )) ( (resid 84 and name HN )) 5.14 5.14 0.00
assign ((resid 83 and name HE* )) ( (resid 87 and name HB* )) 6.28 6.28 0.00
assign ((resid 84 and name HN )) ( (resid 87 and name HB* )) 4.15 4.15 0.00
assign ((resid 84 and name HB* )) ( (resid 85 and name HN )) 3.50 3.50 0.00
assign ((resid 84 and name HB* )) ( (resid 86 and name HN )) 5.54 5.54 0.00
assign ((resid 84 and name HB* )) ( (resid 86 and name HG* )) 7.24 7.24 0.00
assign ((resid 84 and name HB1 )) ( (resid 86 and name HG1* )) 8.28 8.28 0.00
assign ((resid 84 and name HB1 )) ( (resid 86 and name HG2* )) 8.28 8.28 0.00
assign ((resid 85 and name HN )) ( (resid 85 and name HB* )) 3.62 3.62 0.00
assign ((resid 85 and name HN )) ( (resid 85 and name HG* )) 4.82 4.82 0.00
assign ((resid 85 and name HN )) ( (resid 86 and name HG* )) 8.07 8.07 0.00
assign ((resid 85 and name HA )) ( (resid 88 and name HB* )) 4.50 4.50 0.00
assign ((resid 85 and name HB* )) ( (resid 89 and name HA )) 6.38 6.38 0.00
assign ((resid 86 and name HG* )) ( (resid 90 and name HN )) 8.07 8.07 0.00
assign ((resid 87 and name HN )) ( (resid 87 and name HG* )) 5.02 5.02 0.00
assign ((resid 87 and name HB* )) ( (resid 90 and name HG2* )) 7.40 7.40 0.00
assign ((resid 88 and name HB* )) ( (resid 89 and name HN )) 4.16 4.16 0.00
assign ((resid 90 and name HG1* )) ( (resid 94 and name HN )) 6.38 6.38 0.00
assign ((resid 90 and name HG1* )) ( (resid 112 and name HE* )) 7.40 7.40 0.00
assign ((resid 90 and name HG1* )) ( (resid 113 and name HA )) 5.70 5.70 0.00
assign ((resid 90 and name HD1* )) ( (resid 113 and name HB* )) 7.40 7.40 0.00
assign ((resid 94 and name HA )) ( (resid 97 and name HB* )) 4.83 4.83 0.00
assign ((resid 94 and name HB* )) ( (resid 95 and name HN )) 3.22 3.22 0.00
assign ((resid 94 and name HB* )) ( (resid 95 and name HA )) 5.20 5.20 0.00
assign ((resid 94 and name HB* )) ( (resid 95 and name HG1* )) 7.26 7.26 0.00
assign ((resid 94 and name HB* )) ( (resid 95 and name HD1* )) 7.40 7.40 0.00
assign ((resid 94 and name HD* )) ( (resid 95 and name HA )) 8.07 8.07 0.00
assign ((resid 94 and name HD* )) ( (resid 97 and name HD2* )) 9.09 9.09 0.00
assign ((resid 95 and name HA )) ( (resid 98 and name HB* )) 5.23 5.23 0.00
assign ((resid 95 and name HG2* )) ( (resid 98 and name HB* )) 7.40 7.40 0.00
assign ((resid 96 and name HA )) ( (resid 99 and name HD* )) 8.07 8.07 0.00
assign ((resid 96 and name HB* )) ( (resid 97 and name HN )) 4.36 4.36 0.00
assign ((resid 97 and name HA )) ( (resid 100 and name HB* )) 4.52 4.52 0.00
assign ((resid 97 and name HA )) ( (resid 100 and name HG* )) 6.38 6.38 0.00
assign ((resid 97 and name HB* )) ( (resid 102 and name HN )) 6.38 6.38 0.00
assign ((resid 97 and name HB* )) ( (resid 102 and name HB* )) 5.83 5.83 0.00
assign ((resid 97 and name HB2 )) ( (resid 102 and name HB2 )) 7.20 7.20 0.00
assign ((resid 97 and name HB* )) ( (resid 102 and name HE* )) 8.51 8.51 0.00
assign ((resid 97 and name HG )) ( (resid 100 and name HG* )) 6.38 6.38 0.00
assign ((resid 97 and name HD1* )) ( (resid 100 and name HG* )) 7.40 7.40 0.00
assign ((resid 97 and name HD2* )) ( (resid 100 and name HG* )) 7.40 7.40 0.00
assign ((resid 98 and name HA )) ( (resid 98 and name HD* )) 6.38 6.38 0.00
assign ((resid 98 and name HB* )) ( (resid 98 and name HE* )) 5.28 5.28 0.00
assign ((resid 98 and name HB* )) ( (resid 99 and name HN )) 3.68 3.68 0.00
assign ((resid 98 and name HD* )) ( (resid 99 and name HN )) 6.38 6.38 0.00
assign ((resid 100 and name HN )) ( (resid 100 and name HG* )) 5.02 5.02 0.00
assign ((resid 100 and name HB* )) ( (resid 102 and name HD* )) 8.51 8.51 0.00
assign ((resid 100 and name HG* )) ( (resid 101 and name HN )) 6.38 6.38 0.00
assign ((resid 100 and name HG* )) ( (resid 102 and name HE* )) 8.51 8.51 0.00
assign ((resid 102 and name HN )) ( (resid 102 and name HB* )) 3.36 3.36 0.00
assign ((resid 102 and name HA )) ( (resid 103 and name HB* )) 5.64 5.64 0.00
assign ((resid 102 and name HB* )) ( (resid 103 and name HN )) 3.42 3.42 0.00
assign ((resid 105 and name HG* )) ( (resid 107 and name HN )) 5.43 5.43 0.00
assign ((resid 106 and name HN )) ( (resid 106 and name HB* )) 3.66 3.66 0.00
assign ((resid 106 and name HB* )) ( (resid 107 and name HN )) 4.04 4.04 0.00
assign ((resid 108 and name HD1* )) ( (resid 112 and name HB* )) 7.40 7.40 0.00
assign ((resid 108 and name HD1* )) ( (resid 112 and name HG* )) 7.40 7.40 0.00
assign ((resid 110 and name HB* )) ( (resid 111 and name HN )) 3.97 3.97 0.00
assign ((resid 110 and name HB* )) ( (resid 113 and name HD* )) 7.27 7.27 0.00
assign ((resid 111 and name HN )) ( (resid 113 and name HD* )) 6.38 6.38 0.00
assign ((resid 111 and name HA )) ( (resid 113 and name HD* )) 6.38 6.38 0.00
assign ((resid 111 and name HA )) ( (resid 114 and name HB* )) 5.17 5.17 0.00
assign ((resid 111 and name HA )) ( (resid 114 and name HG* )) 4.73 4.73 0.00
assign ((resid 111 and name HG1* )) ( (resid 114 and name HB* )) 7.40 7.40 0.00
assign ((resid 111 and name HG2* )) ( (resid 112 and name HB* )) 7.40 7.40 0.00
assign ((resid 112 and name HN )) ( (resid 112 and name HB* )) 3.42 3.42 0.00
assign ((resid 112 and name HN )) ( (resid 112 and name HG* )) 4.11 4.11 0.00
assign ((resid 112 and name HN )) ( (resid 113 and name HG* )) 6.07 6.07 0.00
assign ((resid 112 and name HN )) ( (resid 113 and name HD* )) 6.38 6.38 0.00
assign ((resid 112 and name HG* )) ( (resid 113 and name HN )) 5.33 5.33 0.00
assign ((resid 113 and name HN )) ( (resid 113 and name HB* )) 3.63 3.63 0.00
assign ((resid 113 and name HN )) ( (resid 113 and name HG* )) 5.27 5.27 0.00
assign ((resid 113 and name HN )) ( (resid 114 and name HB* )) 5.73 5.73 0.00
assign ((resid 114 and name HN )) ( (resid 114 and name HB* )) 3.73 3.73 0.00
assign ((resid 114 and name HB* )) ( (resid 115 and name HN )) 3.53 3.53 0.00
assign ((resid 115 and name HA )) ( (resid 116 and name HD* )) 3.62 3.62 0.00
assign ((resid 115 and name HB2 )) ( (resid 116 and name HD* )) 6.39 6.39 0.00
assign ((resid 116 and name HB* )) ( (resid 117 and name HN )) 4.36 4.36 0.00
assign ((resid 117 and name HG* )) ( (resid 118 and name HA )) 6.83 6.83 0.00
assign ((resid 119 and name HN )) ( (resid 119 and name HG1* )) 4.55 4.55 0.00
list of removed NOE constraints
350-> ASP 80 HN - GLY 81 HA1 0.00 4.97 # NoRestrctn S [2.00 3.99] -- sequential
355-> SER 106 HN - ALA 107 HA 0.00 5.04 # NoRestrctn S [2.00 3.99] -- sequential
539-> LEU 22 HN - LEU 22 HD1* 0.00 6.52 # NoRestrctn I [2.29 6.01] -- intra
540-> LEU 22 HN - LEU 22 HD2* 0.00 6.52 # NoRestrctn I [2.29 6.01] -- intra
548-> LEU 68 HN - LEU 68 HD2* 0.00 6.12 # NoRestrctn I [2.29 6.01] -- intra
551-> LEU 74 HN - LEU 74 HD1* 0.00 6.52 # NoRestrctn I [2.29 6.01] -- intra
553-> LEU 94 HN - LEU 94 HD1* 0.00 6.52 # NoRestrctn I [2.29 6.01] -- intra
554-> LEU 94 HN - LEU 94 HD2* 0.00 6.52 # NoRestrctn I [2.29 6.01] -- intra
556-> LEU 108 HN - LEU 108 HD1* 0.00 6.33 # NoRestrctn I [2.29 6.01] -- intra
557-> LEU 108 HN - LEU 108 HD2* 0.00 6.12 # NoRestrctn I [2.29 6.01] -- intra
588-> LEU 74 HN - ALA 75 HB* 0.00 6.43 # NoRestrctn S [2.00 6.01] -- sequential
596-> SER 106 HN - ALA 107 HB* 0.00 6.52 # NoRestrctn S [2.00 6.01] -- sequential
890-> GLN 115 HA - PRO 116 HD2 0.00 3.98 # NoRestrctn S [2.00 3.95] -- sequential
891-> GLN 115 HA - PRO 116 HD1 0.00 3.98 # NoRestrctn S [2.00 3.95] -- sequential
939-> ILE 27 HN - ILE 27 HD1* 0.00 6.52 # NoRestrctn I [2.29 6.01] -- intra
943-> ILE 45 HN - ILE 45 HD1* 0.00 6.52 # NoRestrctn I [2.29 6.01] -- intra
944-> ILE 49 HN - ILE 49 HD1* 0.00 6.52 # NoRestrctn I [2.29 6.01] -- intra
946-> LEU 63 HA - LEU 63 HD1* 0.00 6.52 # NoRestrctn I [2.11 5.99] -- intra
952-> ILE 90 HN - ILE 90 HD1* 0.00 6.52 # NoRestrctn I [2.29 6.01] -- intra
955-> LEU 97 HN - LEU 97 HD1* 0.00 6.52 # NoRestrctn I [2.29 6.01] -- intra
957-> LEU 97 HN - LEU 97 HD2* 0.00 6.15 # NoRestrctn I [2.29 6.01] -- intra
959-> LEU 99 HN - LEU 99 HD1* 0.00 6.52 # NoRestrctn I [2.29 6.01] -- intra
961-> LEU 99 HN - LEU 99 HD2* 0.00 6.52 # NoRestrctn I [2.29 6.01] -- intra
964-> LEU 108 HA - LEU 108 HD2* 0.00 6.49 # NoRestrctn I [2.11 5.99] -- intra
965-> ILE 119 HN - ILE 119 HD1* 0.00 6.52 # NoRestrctn I [2.29 6.01] -- intra
989-> TRP 25 HN - ALA 26 HB* 0.00 6.52 # NoRestrctn S [2.00 6.01] -- sequential
1006-> TRP 72 HN - ALA 73 HB* 0.00 6.52 # NoRestrctn S [2.00 6.01] -- sequential
1014-> VAL 117 HN - ALA 118 HB* 0.00 6.52 # NoRestrctn S [2.00 6.01] -- sequential
1131-> ALA 73 HB* - LEU 74 HA 0.00 6.52 # NoRestrctn S [2.00 6.01] -- sequential
1229-> ALA 54 HB* - ARG 55 HA 0.00 6.52 # NoRestrctn S [2.00 6.01] -- sequential
1265-> VAL 117 HA - ALA 118 HB* 0.00 6.52 # NoRestrctn S [2.00 6.01] -- sequential
1400-> ASN 56 HN - ASN 56 HD2* 0.00 6.36 # NoRestrctn I [2.29 6.01] -- intra
1591-> MET 112 HN - LYS 113 HB* 0.00 6.38 # NoRestrctn S [2.00 6.01] -- sequential
====== TOTAL ======: 33
table of distance constraints violations
Residual Violations greater than 0.10
5-> SER 21 HA - LEU 22 HN [ 0.00 3.14] 0.02 0.00 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 - 3 [ 0.02 .. 0.17]
9-> LEU 22 HB2 - ASP 23 HN [ 0.00 4.07] 0.00 0.11 0.00 0.00 0.00 0.01 0.00 0.36 0.00 0.00 0.08 0.02 0.00 0.07 0.00 0.00 0.00 0.00 0.06 0.00 - 8 [ 0.00 .. 0.36]
10-> LEU 22 HB3 - ASP 23 HN [ 0.00 4.07] 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.11 0.00 0.00 0.02 0.00 0.00 0.08 0.05 0.00 0.00 0.00 0.00 0.00 - 5 [ 0.02 .. 0.11]
11-> ASP 23 HN - THR 24 HN [ 0.00 4.07] 0.00 0.00 0.05 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.00 - 4 [ 0.05 .. 0.18]
19-> TRP 25 HB3 - ALA 26 HN [ 0.00 3.92] 0.34 0.23 0.33 0.01 0.23 0.02 0.19 0.05 0.02 0.25 0.24 0.08 0.00 0.08 0.18 0.00 0.09 0.00 0.00 0.00 - 16 [ 0.00 .. 0.34]
27-> ARG 32 HB2 - ALA 33 HN [ 0.00 3.70] 0.07 0.23 0.03 0.06 0.20 0.08 0.04 0.10 0.13 0.01 0.12 0.00 0.09 0.09 0.06 0.05 0.01 0.05 0.10 0.05 - 20 [ 0.00 .. 0.23]
30-> HIS 35 HB2 - ASP 36 HN [ 0.00 3.95] 0.12 0.01 0.11 0.11 0.00 0.13 0.00 0.10 0.16 0.15 0.05 0.12 0.10 0.15 0.13 0.16 0.11 0.07 0.00 0.13 - 17 [ 0.01 .. 0.16]
31-> HIS 35 HB3 - ASP 36 HN [ 0.00 3.95] 0.12 0.16 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 0.14 0.00 0.00 0.00 0.00 0.00 0.14 0.00 0.00 - 6 [ 0.04 .. 0.16]
81-> LEU 68 HB3 - ALA 69 HN [ 0.00 3.39] 0.00 0.01 0.07 0.06 0.10 0.05 0.08 0.04 0.08 0.09 0.02 0.07 0.10 0.12 0.05 0.03 0.05 0.06 0.05 0.09 - 19 [ 0.01 .. 0.12]
89-> LEU 74 HB3 - ALA 75 HN [ 0.00 3.48] 0.00 0.09 0.04 0.00 0.00 0.02 0.00 0.00 0.00 0.11 0.00 0.00 0.08 0.14 0.00 0.00 0.01 0.10 0.07 0.10 - 10 [ 0.01 .. 0.14]
95-> MET 77 HB3 - ASN 78 HN [ 0.00 3.92] 0.00 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 0.00 - 2 [ 0.12 .. 0.14]
103-> ARG 82 HA - MET 83 HN [ 0.00 3.36] 0.11 0.11 0.13 0.14 0.11 0.13 0.13 0.07 0.02 0.12 0.00 0.07 0.14 0.11 0.13 0.06 0.09 0.04 0.05 0.08 - 19 [ 0.02 .. 0.14]
105-> ARG 82 HB3 - MET 83 HN [ 0.00 3.67] 0.00 0.16 0.13 0.00 0.00 0.00 0.00 0.05 0.02 0.00 0.16 0.05 0.00 0.00 0.12 0.08 0.01 0.02 0.11 0.00 - 11 [ 0.01 .. 0.16]
111-> ASP 84 HB2 - GLN 85 HN [ 0.00 3.70] 0.07 0.03 0.02 0.00 0.00 0.00 0.00 0.08 0.05 0.03 0.02 0.00 0.08 0.13 0.03 0.01 0.02 0.04 0.07 0.06 - 15 [ 0.01 .. 0.13]
120-> LEU 94 HB2 - ILE 95 HN [ 0.00 3.55] 0.00 0.04 0.00 0.00 0.10 0.09 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 5 [ 0.00 .. 0.10]
133-> TYR 102 HB2 - GLN 103 HN [ 0.00 3.61] 0.09 0.01 0.15 0.05 0.06 0.24 0.00 0.07 0.12 0.06 0.08 0.00 0.12 0.00 0.06 0.09 0.08 0.22 0.00 0.12 - 16 [ 0.01 .. 0.24]
134-> TYR 102 HB3 - GLN 103 HN [ 0.00 3.61] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.00 0.00 0.00 0.00 0.19 0.00 - 2 [ 0.17 .. 0.19]
139-> SER 106 HB3 - ALA 107 HN [ 0.00 4.20] 0.20 0.13 0.13 0.09 0.17 0.12 0.20 0.07 0.14 0.10 0.05 0.15 0.17 0.00 0.14 0.23 0.20 0.22 0.00 0.13 - 18 [ 0.05 .. 0.23]
143-> VAL 111 HB - MET 112 HN [ 0.00 3.95] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 0.00 - 1 [ 0.10 .. 0.10]
147-> GLN 114 HA - GLN 115 HN [ 0.00 2.96] 0.43 0.00 0.00 0.00 0.00 0.00 0.41 0.00 0.00 0.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 3 [ 0.38 .. 0.43]
149-> GLN 114 HB3 - GLN 115 HN [ 0.00 3.70] 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 3 [ 0.03 .. 0.13]
153-> VAL 117 HB - ALA 118 HN [ 0.00 3.64] 0.00 0.00 0.23 0.19 0.09 0.27 0.00 0.23 0.06 0.00 0.00 0.22 0.00 0.00 0.10 0.00 0.00 0.00 0.15 0.00 - 9 [ 0.06 .. 0.27]
157-> LEU 22 HN - LEU 22 HB3 [ 0.00 3.86] 0.00 0.00 0.00 0.00 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.19 .. 0.19]
158-> ASP 23 HN - ASP 23 HB2 [ 0.00 3.70] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 - 2 [ 0.11 .. 0.19]
164-> GLU 30 HN - GLU 30 HB3 [ 0.00 3.39] 0.17 0.14 0.00 0.16 0.00 0.00 0.00 0.15 0.15 0.00 0.00 0.05 0.15 0.17 0.00 0.00 0.00 0.14 0.14 0.00 - 10 [ 0.05 .. 0.17]
171-> SER 41 HN - SER 41 HB3 [ 0.00 3.48] 0.08 0.08 0.00 0.00 0.09 0.08 0.09 0.00 0.08 0.00 0.00 0.09 0.10 0.09 0.09 0.08 0.09 0.00 0.08 0.09 - 14 [ 0.08 .. 0.10]
179-> ASP 52 HN - ASP 52 HB3 [ 0.00 3.48] 0.00 0.09 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 - 3 [ 0.06 .. 0.10]
196-> GLN 70 HN - GLN 70 HB3 [ 0.00 3.24] 0.00 0.00 0.00 0.00 0.00 0.18 0.11 0.00 0.00 0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.18 0.16 0.00 - 5 [ 0.11 .. 0.18]
201-> ASP 76 HN - ASP 76 HB2 [ 0.00 3.42] 0.18 0.13 0.21 0.23 0.00 0.22 0.17 0.00 0.00 0.20 0.00 0.00 0.16 0.23 0.22 0.24 0.18 0.19 0.00 0.22 - 14 [ 0.13 .. 0.24]
224-> LYS 96 HN - LYS 96 HB3 [ 0.00 3.30] 0.00 0.00 0.00 0.16 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.17 0.00 0.00 0.00 0.00 0.18 0.09 0.00 0.00 - 5 [ 0.01 .. 0.18]
240-> GLN 115 HN - GLN 115 HB3 [ 0.00 3.21] 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.29 0.00 - 2 [ 0.12 .. 0.29]
241-> ILE 119 HN - ILE 119 HB [ 0.00 3.33] 0.00 0.20 0.00 0.00 0.00 0.00 0.06 0.03 0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 4 [ 0.03 .. 0.21]
299-> ASP 80 HN - ARG 82 HN [ 0.00 3.95] 0.01 0.07 0.00 0.10 0.06 0.00 0.20 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.16 0.00 0.00 0.05 0.00 - 8 [ 0.01 .. 0.20]
311-> THR 24 HB - ALA 26 HN [ 0.00 4.69] 0.00 0.06 0.03 0.00 0.03 0.12 0.08 0.01 0.17 0.04 0.03 0.11 0.00 0.03 0.04 0.00 0.10 0.02 0.00 0.00 - 14 [ 0.01 .. 0.17]
313-> VAL 29 HN - ARG 32 HB3 [ 0.00 5.04] 0.03 0.18 0.09 0.03 0.13 0.04 0.09 0.06 0.10 0.12 0.14 0.03 0.03 0.05 0.06 0.10 0.09 0.00 0.04 0.01 - 19 [ 0.01 .. 0.18]
326-> ILE 45 HB - PHE 48 HN [ 0.00 5.50] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.06 0.00 0.11 0.00 0.05 0.00 0.00 0.00 - 4 [ 0.03 .. 0.11]
332-> ARG 55 HA - PHE 58 HN [ 0.00 3.98] 0.00 0.07 0.03 0.00 0.00 0.00 0.04 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 - 5 [ 0.01 .. 0.10]
343-> GLN 70 HA - ALA 73 HN [ 0.00 3.61] 0.00 0.00 0.01 0.03 0.08 0.01 0.00 0.04 0.10 0.02 0.02 0.12 0.04 0.07 0.10 0.00 0.04 0.00 0.00 0.11 - 14 [ 0.01 .. 0.12]
344-> ASN 56 HA - GLN 60 HN [ 0.00 4.17] 0.00 0.00 0.04 0.11 0.00 0.04 0.00 0.00 0.06 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 5 [ 0.03 .. 0.11]
349-> ALA 75 HA - MET 77 HN [ 0.00 4.79] 0.12 0.07 0.04 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.11 0.02 0.02 0.00 0.00 0.03 0.00 0.07 - 9 [ 0.02 .. 0.12]
363-> LEU 74 HN - SER 106 HA [ 0.00 5.50] 0.10 0.06 0.04 0.02 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.01 0.11 0.00 0.07 0.05 0.04 0.02 0.00 0.04 - 14 [ 0.00 .. 0.11]
366-> ASN 78 HB2 - ASP 80 HN [ 0.00 5.50] 0.04 0.07 0.03 0.00 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.05 0.00 0.05 0.00 0.00 - 7 [ 0.03 .. 0.10]
367-> ASN 78 HB3 - ASP 80 HN [ 0.00 5.50] 0.00 0.00 0.00 0.11 0.02 0.00 0.00 0.07 0.05 0.00 0.07 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 - 6 [ 0.02 .. 0.11]
384-> PRO 15 HG2 - THR 16 HN [ 0.00 5.50] 0.00 0.04 0.00 0.00 0.00 0.00 0.05 0.00 0.18 0.02 0.11 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.21 0.12 - 8 [ 0.01 .. 0.21]
385-> PRO 15 HG3 - THR 16 HN [ 0.00 5.50] 0.00 0.00 0.00 0.05 0.00 0.00 0.00 0.12 0.00 0.00 0.03 0.10 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.03 - 7 [ 0.01 .. 0.12]
386-> PRO 17 HD2 - PHE 18 HN [ 0.00 5.50] 0.00 0.00 0.09 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.06 0.00 0.00 0.00 0.00 0.00 0.03 0.00 - 5 [ 0.03 .. 0.11]
387-> PRO 17 HD3 - PHE 18 HN [ 0.00 5.50] 0.00 0.15 0.03 0.00 0.03 0.00 0.00 0.14 0.08 0.15 0.08 0.00 0.07 0.04 0.00 0.13 0.05 0.06 0.03 0.20 - 14 [ 0.03 .. 0.20]
397-> LYS 34 HD2 - HIS 35 HN [ 0.00 5.50] 0.01 0.00 0.00 0.00 0.00 0.09 0.11 0.00 0.00 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.18 0.04 0.00 0.00 - 7 [ 0.00 .. 0.18]
398-> LYS 34 HD3 - HIS 35 HN [ 0.00 5.50] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.10 0.00 0.15 0.00 0.00 0.00 0.00 0.01 0.00 0.03 - 5 [ 0.01 .. 0.15]
405-> ARG 55 HD2 - ASN 56 HN [ 0.00 5.50] 0.00 0.00 0.00 0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 2 [ 0.04 .. 0.18]
444-> LYS 113 HD3 - GLN 114 HN [ 0.00 5.50] 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 2 [ 0.05 .. 0.19]
445-> PRO 116 HG2 - VAL 117 HN [ 0.00 5.50] 0.06 0.07 0.00 0.00 0.17 0.00 0.06 0.01 0.13 0.00 0.07 0.19 0.00 0.00 0.00 0.19 0.04 0.00 0.00 0.16 - 11 [ 0.01 .. 0.19]
446-> PRO 116 HG3 - VAL 117 HN [ 0.00 5.50] 0.00 0.00 0.00 0.00 0.00 0.16 0.00 0.06 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 - 4 [ 0.03 .. 0.16]
464-> ARG 55 HN - ARG 55 HD3 [ 0.00 5.50] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.27 .. 0.27]
469-> GLN 70 HN - GLN 70 HG2 [ 0.00 4.32] 0.00 0.06 0.19 0.20 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.20 0.00 0.00 0.00 - 6 [ 0.01 .. 0.20]
470-> GLN 70 HN - GLN 70 HG3 [ 0.00 4.32] 0.08 0.00 0.09 0.10 0.03 0.00 0.00 0.12 0.09 0.00 0.08 0.10 0.10 0.13 0.11 0.08 0.02 0.00 0.00 0.08 - 14 [ 0.02 .. 0.13]
471-> LEU 74 HN - LEU 74 HG [ 0.00 3.76] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.17 0.00 0.00 0.00 0.00 0.02 0.00 - 4 [ 0.00 .. 0.17]
472-> MET 77 HN - MET 77 HG2 [ 0.00 3.98] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.12 .. 0.12]
484-> LEU 94 HN - LEU 94 HG [ 0.00 4.32] 0.00 0.17 0.20 0.01 0.17 0.14 0.18 0.00 0.01 0.15 0.00 0.03 0.04 0.01 0.08 0.01 0.03 0.08 0.01 0.05 - 18 [ 0.00 .. 0.20]
490-> LEU 108 HN - LEU 108 HG [ 0.00 4.26] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.16 0.00 0.00 0.00 0.00 0.22 0.00 0.00 0.00 0.00 0.03 - 3 [ 0.03 .. 0.22]
505-> GLN 38 HB3 - GLN 38 HE22 [ 0.00 5.00] 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.07 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.06 0.00 0.00 0.00 0.00 - 4 [ 0.06 .. 0.11]
518-> LYS 34 HE3 - GLN 38 HE21 [ 0.00 5.50] 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 - 3 [ 0.02 .. 0.10]
607-> GLN 60 HN - ILE 95 HG2* [ 0.00 6.52] 0.03 0.00 0.09 0.07 0.06 0.11 0.00 0.00 0.00 0.09 0.00 0.01 0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.02 - 10 [ 0.01 .. 0.11]
611-> ASP 23 HN - ASP 23 HB3 [ 0.00 3.70] 0.00 0.00 0.00 0.00 0.00 0.00 0.27 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.24 0.31 0.27 0.00 0.24 - 7 [ 0.01 .. 0.31]
659-> GLU 31 HB2 - LYS 34 HN [ 0.00 5.50] 0.00 0.00 0.00 0.01 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 0.00 0.00 - 3 [ 0.01 .. 0.10]
676-> VAL 29 HA - ARG 32 HB2 [ 0.00 4.11] 0.00 0.02 0.00 0.00 0.14 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 3 [ 0.02 .. 0.14]
679-> ALA 33 HA - ASP 36 HB3 [ 0.00 4.32] 0.00 0.00 0.06 0.00 0.00 0.04 0.12 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.02 0.06 0.00 0.03 0.00 0.00 - 8 [ 0.00 .. 0.12]
708-> GLU 30 HA - ALA 33 HA [ 0.00 5.50] 0.03 0.01 0.03 0.06 0.13 0.05 0.17 0.00 0.08 0.06 0.07 0.12 0.02 0.00 0.04 0.06 0.01 0.06 0.02 0.05 - 18 [ 0.01 .. 0.17]
711-> GLN 85 HA - SER 89 HA [ 0.00 5.50] 0.06 0.13 0.15 0.13 0.00 0.25 0.11 0.07 0.09 0.07 0.10 0.14 0.11 0.06 0.05 0.17 0.14 0.07 0.02 0.06 - 19 [ 0.02 .. 0.25]
731-> LYS 34 HN - LYS 34 HD2 [ 0.00 5.50] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.25 0.00 0.00 0.00 - 1 [ 0.25 .. 0.25]
748-> LYS 43 HN - LYS 43 HD3 [ 0.00 5.50] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.19 0.00 0.00 - 3 [ 0.01 .. 0.19]
784-> LYS 98 HA - LYS 98 HE2 [ 0.00 5.50] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.18 0.00 0.00 0.00 0.17 0.00 0.00 0.00 0.00 - 3 [ 0.08 .. 0.18]
787-> LYS 98 HA - LYS 98 HE3 [ 0.00 5.50] 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.25 0.00 0.20 - 4 [ 0.01 .. 0.25]
805-> LEU 42 HG - LYS 43 HN [ 0.00 5.50] 0.00 0.00 0.03 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.20 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 4 [ 0.03 .. 0.20]
806-> PRO 44 HG3 - ILE 45 HN [ 0.00 5.50] 0.00 0.06 0.00 0.00 0.00 0.00 0.04 0.05 0.03 0.06 0.16 0.10 0.00 0.00 0.04 0.08 0.00 0.00 0.00 0.11 - 10 [ 0.03 .. 0.16]
830-> GLY 51 HA2 - TRP 72 HH2 [ 0.00 5.50] 0.00 0.12 0.03 0.00 0.08 0.00 0.04 0.04 0.01 0.00 0.09 0.00 0.03 0.00 0.07 0.01 0.00 0.03 0.00 0.05 - 12 [ 0.01 .. 0.12]
832-> TRP 72 HE3 - ALA 73 HA [ 0.00 5.19] 0.03 0.24 0.04 0.04 0.16 0.11 0.13 0.00 0.06 0.09 0.15 0.05 0.09 0.08 0.19 0.07 0.04 0.20 0.06 0.15 - 19 [ 0.03 .. 0.24]
833-> TRP 72 HE1 - ASN 79 HA [ 0.00 5.50] 0.03 0.13 0.00 0.04 0.02 0.03 0.05 0.00 0.02 0.06 0.00 0.00 0.05 0.02 0.11 0.08 0.04 0.12 0.00 0.07 - 16 [ 0.00 .. 0.13]
836-> TRP 25 HH2 - LEU 94 HG [ 0.00 5.04] 0.06 0.05 0.05 0.05 0.05 0.05 0.02 0.00 0.04 0.00 0.06 0.05 0.06 0.01 0.03 0.11 0.07 0.07 0.03 0.00 - 17 [ 0.01 .. 0.11]
841-> THR 16 HB - PRO 17 HD3 [ 0.00 4.69] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 2 [ 0.00 .. 0.11]
842-> THR 16 HB - PRO 17 HD2 [ 0.00 4.69] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.16 .. 0.16]
875-> LEU 94 HG - ILE 95 HA [ 0.00 5.50] 0.08 0.00 0.00 0.06 0.00 0.00 0.00 0.08 0.09 0.00 0.11 0.05 0.07 0.08 0.09 0.08 0.07 0.10 0.10 0.05 - 14 [ 0.05 .. 0.11]
904-> VAL 67 HA - LYS 98 HD3 [ 0.00 5.50] 0.00 0.00 0.00 0.02 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 - 3 [ 0.02 .. 0.12]
909-> ILE 71 HG13 - LEU 94 HB2 [ 0.00 5.50] 0.07 0.15 0.10 0.08 0.10 0.09 0.12 0.10 0.04 0.06 0.11 0.05 0.10 0.10 0.11 0.11 0.00 0.06 0.10 0.05 - 19 [ 0.04 .. 0.15]
920-> GLN 115 HG2 - PRO 116 HD2 [ 0.00 5.50] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.16 .. 0.16]
923-> THR 28 HB - GLU 31 HB3 [ 0.00 5.50] 0.12 0.05 0.03 0.00 0.00 0.06 0.10 0.00 0.02 0.00 0.08 0.01 0.00 0.07 0.00 0.04 0.00 0.05 0.00 0.00 - 11 [ 0.01 .. 0.12]
928-> SER 41 HA - PRO 44 HD2 [ 0.00 5.50] 0.06 0.05 0.15 0.02 0.10 0.07 0.05 0.02 0.05 0.03 0.00 0.05 0.11 0.01 0.06 0.04 0.06 0.04 0.08 0.08 - 19 [ 0.01 .. 0.15]
930-> LEU 74 HG - PRO 105 HA [ 0.00 5.50] 0.02 0.20 0.05 0.07 0.02 0.09 0.02 0.00 0.14 0.03 0.15 0.10 0.02 0.08 0.07 0.07 0.12 0.06 0.10 0.11 - 19 [ 0.02 .. 0.20]
931-> ALA 75 HA - LEU 108 HG [ 0.00 5.50] 0.01 0.01 0.10 0.01 0.03 0.00 0.00 0.08 0.03 0.00 0.03 0.02 0.12 0.05 0.15 0.09 0.16 0.14 0.00 0.10 - 16 [ 0.01 .. 0.16]
932-> LEU 63 HG - LEU 99 HB2 [ 0.00 5.50] 0.08 0.00 0.09 0.09 0.07 0.06 0.08 0.07 0.01 0.00 0.06 0.07 0.08 0.08 0.07 0.07 0.06 0.00 0.04 0.16 - 17 [ 0.01 .. 0.16]
936-> PHE 39 HZ - GLN 85 HN [ 0.00 5.50] 0.13 0.15 0.04 0.02 0.18 0.04 0.05 0.14 0.00 0.08 0.00 0.01 0.06 0.20 0.00 0.00 0.01 0.01 0.16 0.07 - 16 [ 0.01 .. 0.20]
1051-> LEU 42 HD1* - PHE 57 HA [ 0.00 6.52] 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.15 .. 0.15]
1125-> ALA 54 HB* - TRP 72 HZ3 [ 0.00 6.43] 0.06 0.00 0.03 0.03 0.04 0.13 0.03 0.00 0.04 0.08 0.02 0.08 0.06 0.07 0.00 0.00 0.11 0.05 0.04 0.05 - 17 [ 0.00 .. 0.13]
1259-> VAL 111 HG2* - MET 112 HG2 [ 0.00 6.52] 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.13 .. 0.13]
1276-> GLU 31 HB2 - MET 112 HE* [ 0.00 6.52] 0.04 0.08 0.05 0.00 0.00 0.08 0.00 0.00 0.09 0.00 0.00 0.04 0.04 0.11 0.03 0.10 0.00 0.06 0.06 0.07 - 13 [ 0.03 .. 0.11]
1381-> THR 50 HA - GLN 85 HE2* [ 0.00 6.36] 0.13 0.13 0.06 0.06 0.05 0.22 0.04 0.01 0.00 0.09 0.02 0.19 0.00 0.21 0.19 0.06 0.23 0.06 0.06 0.02 - 18 [ 0.01 .. 0.23]
1494-> TRP 72 HZ2 - ASP 76 HB* [ 0.00 6.38] 0.03 0.00 0.10 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 - 4 [ 0.01 .. 0.10]
1584-> VAL 111 HA - LYS 113 HD* [ 0.00 6.38] 0.07 0.04 0.01 0.00 0.04 0.00 0.00 0.01 0.11 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.04 0.04 0.00 0.00 - 9 [ 0.01 .. 0.11]
-------------------------------------------
Number of Violations greater than 0.10 14 21 15 15 14 18 19 11 15 16 13 16 17 15 15 12 15 13 11 15
-------------------------------------------
---- Summary Of Residual Distance Constraint Violations ----
Mod 1 Mod 2 Mod 3 Mod 4 Mod 5 Mod 6 Mod 7 Mod 8 Mod 9 Mod 10 Mod 11 Mod 12 Mod 13 Mod 14 Mod 15 Mod 16 Mod 17 Mod 18 Mod 19 Mod 20 Averages
~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~~~~~~
0.1 - 0.2 ang: 12 18 12 13 13 13 16 9 14 13 11 14 17 12 13 9 11 8 9 11 12.40
0.2 - 0.5 ang: 2 3 3 2 1 5 3 2 1 3 2 2 0 3 2 3 4 5 2 4 2.60
> 0.5 ang: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.00
Total : 85 85 83 68 80 73 77 69 72 66 73 81 86 83 81 76 80 78 77 75 77.40
Minimum Violation : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Maximum Violation : 0.431 0.243 0.335 0.226 0.226 0.274 0.407 0.363 0.211 0.380 0.242 0.268 0.189 0.231 0.221 0.240 0.309 0.272 0.290 0.245 0.431
Max Intra Viol : 0.181 0.195 0.209 0.226 0.174 0.218 0.269 0.146 0.211 0.204 0.084 0.268 0.159 0.231 0.221 0.240 0.309 0.272 0.290 0.245 0.309
Max Seque Viol : 0.431 0.243 0.335 0.186 0.226 0.274 0.407 0.363 0.180 0.380 0.242 0.217 0.189 0.173 0.193 0.234 0.204 0.220 0.207 0.200 0.431
Max Medium Viol : 0.123 0.178 0.153 0.127 0.136 0.251 0.200 0.126 0.165 0.122 0.142 0.136 0.110 0.074 0.113 0.171 0.145 0.082 0.095 0.108 0.251
Max Long Viol : 0.148 0.195 0.101 0.090 0.179 0.224 0.124 0.139 0.138 0.093 0.146 0.190 0.120 0.213 0.190 0.110 0.229 0.137 0.157 0.158 0.229
Average Violation : 0.003 0.004 0.003 0.003 0.003 0.003 0.003 0.003 0.003 0.003 0.003 0.003 0.003 0.003 0.003 0.003 0.003 0.003 0.003 0.003 0.00312
Avge Intra Viol : 0.002 0.004 0.003 0.003 0.002 0.002 0.003 0.003 0.002 0.004 0.002 0.003 0.003 0.003 0.003 0.004 0.004 0.005 0.003 0.003 0.00298
Avge Seque Viol : 0.002 0.003 0.002 0.002 0.003 0.002 0.004 0.002 0.003 0.001 0.002 0.002 0.002 0.002 0.002 0.002 0.002 0.002 0.001 0.002 0.00215
Avge Mediu Viol : 0.006 0.005 0.005 0.004 0.005 0.004 0.004 0.005 0.004 0.005 0.005 0.006 0.006 0.005 0.004 0.003 0.004 0.004 0.004 0.004 0.00463
Avge Long Viol : 0.003 0.004 0.003 0.002 0.003 0.003 0.002 0.002 0.002 0.002 0.002 0.003 0.003 0.003 0.004 0.003 0.003 0.003 0.002 0.003 0.00275
RMS Violation : 0.021 0.021 0.019 0.017 0.018 0.020 0.021 0.017 0.017 0.020 0.017 0.020 0.017 0.019 0.018 0.018 0.020 0.020 0.017 0.018 0.01881
RMS Intra : 0.016 0.020 0.021 0.022 0.013 0.019 0.024 0.015 0.016 0.023 0.010 0.022 0.017 0.020 0.019 0.023 0.028 0.028 0.022 0.023 0.02051
RMS Sequential : 0.012 0.014 0.013 0.011 0.015 0.015 0.019 0.010 0.015 0.010 0.012 0.012 0.013 0.011 0.011 0.014 0.013 0.009 0.009 0.010 0.01270
RMS Medium range : 0.032 0.027 0.027 0.021 0.025 0.025 0.027 0.027 0.022 0.029 0.025 0.026 0.024 0.023 0.021 0.020 0.019 0.023 0.022 0.022 0.02463
RMS Long range : 0.017 0.022 0.013 0.012 0.014 0.019 0.011 0.012 0.012 0.012 0.013 0.016 0.014 0.020 0.021 0.015 0.020 0.015 0.014 0.015 0.01567
Final --global-- Summary for 20 models, 1604 NOEs/model, 32080 NOEs total
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Summ of viol : 99.965
Summ sq. viol : 11.353
Maximum viol : 0.431
Average viol : 0.00312
RMSD viol : 0.01881
Std. Dev. viol : 0.01855
RMS Intra : 0.02051
RMS Seque : 0.01270
RMS Medi : 0.02463
RMS Long : 0.01567
table of dihedral angle constraints violations
6-> [GLU A 31] PSI -53.0 -33.0 0.0 0.0 0.0 1.3 0.0 0.0 0.0 2.5 0.1 0.0 0.0 0.0 0.0 0.0 0.0 0.1 0.0 2.3 0.0 0.1 - 7 [ 0.0 .. 2.5]
12-> [LYS A 34] PSI -51.0 -27.0 0.0 0.0 1.1 0.3 0.0 1.1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.2 1.8 0.9 0.0 0.3 0.0 - 7 [ 0.0 .. 1.8]
25-> [SER A 41] PHI -75.0 -55.0 1.2 0.8 1.5 0.3 1.6 0.0 1.3 0.9 0.2 0.3 2.5 1.2 0.6 0.3 0.9 0.0 0.3 2.2 0.6 1.4 - 18 [ 0.0 .. 2.5]
26-> [SER A 41] PSI -63.0 -19.0 1.9 2.8 0.9 0.0 1.8 0.0 0.0 0.2 2.6 1.1 0.1 0.8 0.0 0.0 1.5 1.2 0.7 0.0 0.0 0.8 - 14 [ 0.0 .. 2.8]
33-> [GLN A 53] PHI -75.0 -53.0 0.0 0.0 0.0 0.0 0.0 1.4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 1.8 0.0 - 3 [ 0.0 .. 1.8]
38-> [ARG A 55] PSI -55.0 -35.0 0.0 0.0 0.0 0.0 0.0 1.8 0.0 1.0 0.0 0.0 0.0 0.1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 3 [ 0.0 .. 1.8]
65-> [ALA A 75] PHI -89.0 -65.0 0.0 0.4 2.0 0.4 0.0 0.3 2.1 0.0 0.0 1.0 0.0 0.5 1.8 2.3 1.1 0.0 0.0 1.5 0.0 0.8 - 13 [ 0.0 .. 2.3]
68-> [MET A 77] PSI -53.0 -31.0 0.0 0.9 0.0 0.2 0.0 2.3 0.9 0.2 0.0 0.7 0.0 0.8 1.5 0.3 1.2 1.7 1.6 0.2 0.4 0.0 - 14 [ 0.0 .. 2.3]
70-> [ASN A 78] PSI -11.0 39.0 1.7 0.0 0.9 0.0 0.0 1.5 0.0 0.0 1.6 1.0 3.8 0.0 0.1 2.0 0.0 0.4 2.7 1.2 0.7 2.3 - 13 [ 0.0 .. 3.8]
72-> [GLN A 85] PSI -49.0 -21.0 1.5 0.0 0.0 0.0 1.1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.1 0.0 0.0 0.0 0.0 0.0 - 3 [ 0.0 .. 2.1]
80-> [SER A 89] PSI -49.0 -9.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 1 [ 0.0 .. 1.0]
84-> [ALA A 91] PSI -35.0 21.0 1.7 0.0 1.3 0.1 0.0 0.0 0.0 0.0 1.7 1.8 0.0 0.6 0.0 2.3 0.0 0.0 0.0 0.0 1.5 1.3 - 9 [ 0.0 .. 2.3]
96-> [LYS A 98] PSI -49.0 -29.0 0.4 0.2 1.1 0.3 0.3 0.0 0.0 0.0 1.7 2.2 0.0 0.2 0.6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 9 [ 0.0 .. 2.2]
100-> [GLN A 100] PSI -25.0 9.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.1 0.0 0.0 2.0 0.0 0.0 0.0 0.0 0.8 1.2 1.7 - 6 [ 0.0 .. 2.0]
102-> [VAL A 111] PSI -56.0 -20.0 0.0 0.0 0.0 0.3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 2 [ 0.0 .. 1.1]
104-> [MET A 112] PSI -51.0 -23.0 0.0 0.0 0.0 0.0 0.0 0.4 0.0 0.0 0.0 0.0 0.0 0.0 1.9 0.0 0.0 0.0 0.0 0.0 1.3 0.0 - 3 [ 0.0 .. 1.9]
118-> [LEU A 22] PSI -45.0 -155.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.5 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 1 [ 0.0 .. 1.5]
156-> [ARG A 32] CHI1 155.0 75.0 0.0 0.0 0.0 0.0 1.5 0.0 0.0 0.0 0.3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 2 [ 0.0 .. 1.5]
162-> [HIS A 35] CHI1 155.0 85.0 0.0 0.0 1.4 0.9 0.0 3.0 0.0 0.0 0.0 1.7 0.0 0.0 0.0 3.3 2.7 1.3 0.0 0.0 0.0 0.0 - 7 [ 0.0 .. 3.3]
210-> [ILE A 49] CHI21 -65.0 -165.0 0.0 0.0 1.7 0.0 0.0 0.0 0.0 0.0 0.0 0.9 1.8 1.4 0.0 0.5 0.0 1.0 0.0 0.0 0.0 0.8 - 7 [ 0.0 .. 1.8]
229-> [PHE A 57] CHI2 -105.0 -65.0 0.0 0.0 0.0 0.0 154.0 0.0 146.4 0.0 151.6 150.4 151.2 152.5 0.0 153.9 0.0 150.0 0.0 0.0 144.0 0.0 - 9 [ 0.0 .. 154.0]
232-> [PHE A 58] CHI2 25.0 -25.0 0.0 0.0 0.0 0.0 1.8 0.0 0.0 1.5 0.0 0.0 0.0 1.2 0.0 1.4 0.0 0.0 0.0 0.0 0.0 1.8 - 5 [ 0.0 .. 1.8]
247-> [LEU A 63] PSI 145.0 85.0 0.8 0.0 1.5 0.1 1.2 0.5 0.0 2.4 0.0 1.2 0.0 0.1 0.0 1.1 0.7 0.0 0.0 0.6 0.0 1.2 - 12 [ 0.0 .. 2.4]
260-> [GLN A 70] CHI1 155.0 -95.0 0.0 0.0 0.0 0.0 0.0 0.9 0.0 0.0 0.0 0.7 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.8 0.0 0.0 - 3 [ 0.0 .. 1.8]
263-> [ILE A 71] CHI1 -75.0 -35.0 0.0 0.7 0.0 0.0 0.0 0.1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.5 0.0 0.0 0.0 - 3 [ 0.0 .. 1.5]
274-> [ASP A 76] CHI1 145.0 55.0 0.0 0.0 0.0 1.4 0.0 0.0 0.0 0.0 0.0 1.5 0.0 0.0 0.0 2.0 0.7 2.5 0.0 0.0 0.0 0.0 - 5 [ 0.0 .. 2.5]
281-> [ASN A 79] PHI 45.0 -45.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.1 0.0 0.0 0.0 0.0 0.0 0.1 0.0 0.0 0.0 - 2 [ 0.0 .. 2.1]
285-> [ASN A 79] CHI2 -145.0 145.0 0.2 0.1 0.0 0.6 1.7 1.3 0.1 1.0 1.4 0.2 1.5 0.3 1.4 0.2 1.2 0.2 0.0 0.2 0.7 1.9 - 18 [ 0.0 .. 1.9]
300-> [MET A 83] PHI 45.0 -45.0 0.0 0.0 1.9 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.1 - 2 [ 0.0 .. 1.9]
303-> [MET A 83] CHI1 155.0 95.0 0.0 0.0 0.0 0.0 1.3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 1 [ 0.0 .. 1.3]
343-> [LYS A 96] CHI1 155.0 -85.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.2 0.0 0.0 0.0 0.0 2.8 0.0 0.0 0.0 - 2 [ 0.0 .. 3.2]
379-> [LEU A 104] PSI 55.0 165.0 0.0 0.4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 2 [ 0.0 .. 2.1]
380-> [LEU A 104] PSI 145.0 85.0 0.0 0.0 2.4 0.0 0.1 0.0 1.2 0.0 0.0 0.3 0.0 2.9 0.0 0.8 0.3 0.0 3.4 0.0 0.0 0.0 - 8 [ 0.0 .. 3.4]
381-> [PRO A 105] PSI 125.0 -165.0 0.0 1.0 0.0 1.8 0.0 1.4 0.0 0.0 0.6 0.2 0.0 1.3 0.3 0.0 0.0 1.3 2.0 2.8 0.0 0.0 - 10 [ 0.0 .. 2.8]
396-> [LEU A 108] PSI 145.0 85.0 0.0 0.0 0.4 0.0 0.9 0.0 0.0 0.0 0.0 5.5 0.0 0.4 0.6 0.0 3.5 0.0 1.5 1.4 0.0 5.8 - 9 [ 0.0 .. 5.8]
397-> [PRO A 109] PSI 155.0 175.0 3.4 2.2 2.7 2.6 1.6 1.4 3.0 1.2 1.4 2.9 2.2 2.8 3.1 2.7 4.1 1.2 1.5 2.7 2.5 4.8 - 20 [ 1.2 .. 4.8]
---- ACOSummary Of Residual ACO Constraint Violations ----
Mod 1 Mod 2 Mod 3 Mod 4 Mod 5 Mod 6 Mod 7 Mod 8 Mod 9 Mod 10 Mod 11 Mod 12 Mod 13 Mod 14 Mod 15 Mod 16 Mod 17 Mod 18 Mod 19 Mod 20 Averages
~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~~~~~~
1 - 10. degrees : 6 3 12 4 9 9 4 6 6 10 7 7 7 8 8 9 8 8 5 9 7.25
> 10. degrees : 0 0 0 0 1 0 1 0 1 1 1 1 0 1 0 1 0 0 1 0 0.45
Total : 13 17 21 19 22 18 16 15 19 22 18 21 16 14 15 17 16 19 15 18 17.55
Minimum Violation : 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00
Maximum Violation : 3.4 2.8 2.7 2.6 154.0 3.0 146.4 2.5 151.6 150.4 151.2 152.5 3.1 153.9 4.1 150.0 3.4 2.8 144.0 5.8 153.95
Max PHI Viol : 1.2 0.9 2.0 0.8 1.6 1.4 2.1 0.9 0.9 1.0 2.5 1.2 1.8 2.3 1.1 1.0 0.3 2.2 1.8 1.4 2.48
Max PSI Viol : 3.4 2.8 2.7 2.6 1.8 2.3 3.0 2.5 2.6 5.5 3.8 2.9 3.1 2.7 4.1 1.8 3.4 2.8 2.5 5.8 5.84
Max CHI1 Viol : 0.0 0.7 1.4 1.4 1.5 3.0 0.0 0.0 0.3 1.7 0.0 3.2 0.0 3.3 2.7 2.5 2.8 1.8 0.0 0.0 3.34
Max CHI2 Viol : 0.2 0.1 0.0 0.6 154.0 1.3 146.4 1.5 151.6 150.4 151.2 152.5 1.4 153.9 1.2 150.0 0.0 0.2 144.0 1.9 153.95
Average Violation : 0.0 0.0 0.1 0.0 0.4 0.0 0.4 0.0 0.4 0.4 0.4 0.4 0.0 0.4 0.1 0.4 0.1 0.1 0.4 0.1 0.214
Avge PHI Viol : 0.104 0.157 0.227 0.118 0.204 0.132 0.219 0.093 0.157 0.141 0.249 0.126 0.166 0.150 0.135 0.095 0.059 0.208 0.161 0.156 0.160
Avge PSI Viol : 0.351 0.289 0.382 0.270 0.299 0.338 0.246 0.298 0.336 0.431 0.331 0.324 0.352 0.303 0.378 0.294 0.386 0.378 0.281 0.435 0.339
Avge CHI1 Viol : 0.000 0.095 0.119 0.143 0.157 0.187 0.000 0.000 0.047 0.185 0.000 0.169 0.000 0.218 0.174 0.184 0.208 0.128 0.000 0.000 0.130
Avge CHI2 Viol : 0.083 0.038 0.000 0.098 1.607 0.148 1.551 0.203 1.584 1.571 1.582 1.589 0.150 1.597 0.141 1.569 0.000 0.062 1.540 0.243 1.062
RMS Violation : 0.257 0.211 0.307 0.200 7.711 0.275 7.332 0.223 7.591 7.539 7.575 7.639 0.263 7.711 0.352 7.511 0.324 0.305 7.212 0.446 5.061
RMS PHI Viol : 0.116 0.135 0.297 0.093 0.201 0.137 0.252 0.087 0.125 0.125 0.325 0.123 0.192 0.215 0.137 0.097 0.030 0.259 0.181 0.159 0.180
RMS PSI Viol : 0.496 0.389 0.478 0.345 0.326 0.410 0.340 0.397 0.426 0.730 0.508 0.445 0.465 0.433 0.617 0.338 0.559 0.511 0.352 0.833 0.487
RMS CHI1 Viol : 0.000 0.070 0.132 0.156 0.186 0.291 0.000 0.000 0.024 0.223 0.000 0.302 0.000 0.368 0.262 0.266 0.304 0.174 0.000 0.000 0.188
RMS CHI2 Viol : 0.038 0.011 0.000 0.075 19.714 0.171 18.745 0.231 19.406 19.254 19.356 19.523 0.175 19.704 0.156 19.200 0.000 0.030 18.437 0.327 12.923
Final --global-- Summary for 20 models, 399 ACOs/model, 7980 ACOs total
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Summ. Viol. : 1710.54
Summ. Sq. Viol. : 204393.89
Max. Viol. : 153.950
Avg. Viol. : 0.21435
RMS Viol. : 5.06096
Std. Dev. Viol. : 5.05641
JPEG image for inter-residue distance constraints per residue plot
S(phi)|S(psi) V/S Residue number
Text output from PDBStat of phi psi order
# CHAIN .GT. SUM.GT.
# RES ID DIH S(phi) S(psi) S(chi1) S(chi2) S(chi3) S(chi4) S(chi5) 0.90 1.6
# -----------------------------------------------------------------------------------
MET A 1 0.660 0.410 0.505 0.299
GLY A 2 0.423 0.233
HIS A 3 0.561 0.620 0.618 0.352
HIS A 4 0.662 0.661 0.447 0.266
HIS A 5 0.792 0.707 0.294 0.134
HIS A 6 0.601 0.645 0.404 0.249
HIS A 7 0.767 0.657 0.398 0.522
HIS A 8 0.486 0.731 0.254 0.413
SER A 9 0.815 0.813 0.463 9
HIS A 10 0.933 0.703 0.663 0.554
MET A 11 0.624 0.762 0.280 0.536 0.334
ALA A 12 0.734 0.615
GLN A 13 0.735 0.647 0.531 0.483 0.347
PHE A 14 0.843 0.920 0.091 0.185 14
PRO A 15 0.985 0.929 0.951 0.891 15 15
THR A 16 0.898 0.744 0.159
PRO A 17 0.977 0.756 0.925 0.879
PHE A 18 0.562 0.712 0.456 0.606
GLY A 19 0.423 0.251
GLY A 20 0.337 0.302
SER A 21 0.831 0.493 0.750
LEU A 22 0.538 0.253 0.544 0.609
ASP A 23 0.303 0.781 0.318 0.584
THR A 24 0.921 0.982 0.962 24 24
TRP A 25 0.978 0.959 0.992 0.980 25 25
ALA A 26 0.933 0.951 26 26
ILE A 27 0.978 0.982 0.997 0.921 27 27
THR A 28 0.971 0.988 0.887 28 28
VAL A 29 0.996 0.991 0.537 29 29
GLU A 30 0.997 0.993 0.546 0.704 0.289 30 30
GLU A 31 0.994 0.996 0.983 0.746 0.199 31 31
ARG A 32 0.997 0.994 0.790 0.407 0.219 0.744 0.999 32 32
ALA A 33 0.991 0.991 33 33
LYS A 34 0.998 0.988 0.637 0.384 0.757 0.457 34 34
HIS A 35 0.993 0.993 0.759 0.396 35 35
ASP A 36 0.996 0.997 0.843 0.357 36 36
GLN A 37 0.996 0.995 0.577 0.592 0.359 37 37
GLN A 38 0.996 0.995 0.877 0.189 0.427 38 38
PHE A 39 0.998 0.998 0.969 0.506 39 39
HIS A 40 0.996 0.998 0.903 0.624 40 40
SER A 41 1.000 1.000 0.612 41 41
LEU A 42 0.994 0.990 0.783 0.630 42 42
LYS A 43 0.998 0.995 0.849 0.354 0.730 0.373 43 43
PRO A 44 0.993 0.986 0.960 0.931 44 44
ILE A 45 0.967 0.400 0.665 0.439
SER A 46 0.383 0.654 0.484
GLY A 47 0.613 0.959
PHE A 48 0.980 0.988 0.702 0.250 48 48
ILE A 49 0.984 0.990 0.987 0.366 49 49
THR A 50 0.985 0.992 0.395 50 50
GLY A 51 0.997 0.993 51 51
ASP A 52 0.998 0.995 0.822 0.529 52 52
GLN A 53 0.996 0.996 0.776 0.179 0.197 53 53
ALA A 54 0.998 0.995 54 54
ARG A 55 0.998 0.995 0.074 0.671 0.578 0.786 0.998 55 55
ASN A 56 0.994 0.992 0.834 0.359 56 56
PHE A 57 0.998 0.997 0.999 0.115 57 57
PHE A 58 0.987 0.983 0.693 0.715 58 58
PHE A 59 0.999 0.996 0.968 0.905 59 59
GLN A 60 0.995 0.980 0.676 0.336 0.214 60 60
SER A 61 0.991 0.976 0.549 61 61
GLY A 62 0.987 0.966 62 62
LEU A 63 0.962 0.997 0.998 0.999 63 63
PRO A 64 0.993 0.995 0.952 0.900 64 64
GLN A 65 0.999 0.999 0.663 0.588 0.477 65 65
PRO A 66 0.999 0.992 0.942 0.857 66 66
VAL A 67 0.987 0.998 0.997 67 67
LEU A 68 0.998 0.999 0.919 0.947 68 68
ALA A 69 0.999 0.998 69 69
GLN A 70 0.998 0.998 0.873 0.688 0.400 70 70
ILE A 71 0.997 0.998 0.996 0.938 71 71
TRP A 72 0.999 0.997 0.997 0.999 72 72
ALA A 73 0.998 0.990 73 73
LEU A 74 0.992 0.993 0.970 0.884 74 74
ALA A 75 0.996 0.975 75 75
ASP A 76 0.997 0.990 0.454 0.776 76 76
MET A 77 0.995 0.993 0.839 0.870 0.672 77 77
ASN A 78 0.994 0.999 0.473 0.564 78 78
ASN A 79 0.997 0.989 0.997 0.832 79 79
ASP A 80 0.988 0.990 0.791 0.547 80 80
GLY A 81 0.983 0.943 81 81
ARG A 82 0.945 0.889 0.578 0.609 0.124 0.659 0.998 82
MET A 83 0.899 0.843 0.486 0.989 0.485 83
ASP A 84 0.901 0.988 0.868 0.586 84 84
GLN A 85 0.994 0.993 0.855 0.387 0.189 85 85
VAL A 86 0.998 0.993 0.709 86 86
GLU A 87 0.999 0.997 0.976 0.650 0.419 87 87
PHE A 88 0.998 0.997 0.984 0.811 88 88
SER A 89 0.997 0.987 0.535 89 89
ILE A 90 0.981 0.993 0.996 0.998 90 90
ALA A 91 0.986 0.991 91 91
MET A 92 0.994 0.988 0.340 0.170 0.524 92 92
LYS A 93 0.976 0.978 0.281 0.388 0.463 0.034 93 93
LEU A 94 0.995 0.995 0.940 0.999 94 94
ILE A 95 0.998 0.997 0.993 0.444 95 95
LYS A 96 0.996 0.995 0.813 0.508 0.995 0.780 96 96
LEU A 97 0.989 0.989 0.566 0.563 97 97
LYS A 98 0.997 0.993 0.767 0.548 0.502 0.104 98 98
LEU A 99 0.997 0.991 0.998 0.999 99 99
GLN A 100 0.994 0.987 0.554 0.091 0.352 100 100
GLY A 101 0.969 0.915 101 101
TYR A 102 0.923 0.991 0.798 0.247 102 102
GLN A 103 0.923 0.572 0.185 0.539 0.431
LEU A 104 0.606 0.940 0.461 0.378
PRO A 105 0.985 0.988 0.946 0.914 105 105
SER A 106 0.979 0.990 0.611 106 106
ALA A 107 0.958 0.971 107 107
LEU A 108 0.990 0.994 0.515 0.422 108 108
PRO A 109 0.995 1.000 0.959 0.896 109 109
PRO A 110 0.995 0.990 0.942 0.864 110 110
VAL A 111 0.993 0.994 0.914 111 111
MET A 112 0.987 0.986 0.932 0.773 0.711 112 112
LYS A 113 0.980 0.982 0.894 0.753 0.160 0.441 113 113
GLN A 114 0.924 0.753 0.924 0.867 0.378
GLN A 115 0.604 0.796 0.672 0.751 0.260
PRO A 116 0.978 0.877 0.930 0.881 116
VAL A 117 0.952 0.937 0.656 117 117
ALA A 118 0.560 0.565
ILE A 119 0.730 0.505 0.488 0.510
SER A 120 0.877 0.406 0.599
SER A 121 0.790 0.279
JPEG image of S(phi)~Residue_number Plot
JPEG image of S(psi)~Residue_number Plot
Table of Backbone and Heavy Atom RMSD
Text report of backbone and heavy atom RMSD for ordered regions
>
> Kabsch RMSD data for family `HR3646E_NMR_em_bcr3.pdb'
>
> Kabsch RMSD of backbone atoms in res. A[24..44],A[48..81],A[84..102],A[105..113],for model 1 is: 0.733
> Kabsch RMSD of backbone atoms in res. A[24..44],A[48..81],A[84..102],A[105..113],for model 2 is: 1.312
> Kabsch RMSD of backbone atoms in res. A[24..44],A[48..81],A[84..102],A[105..113],for model 3 is: 0.724
> Kabsch RMSD of backbone atoms in res. A[24..44],A[48..81],A[84..102],A[105..113],for model 4 is: 0.701
> Kabsch RMSD of backbone atoms in res. A[24..44],A[48..81],A[84..102],A[105..113],for model 5 is: 0.892
> Kabsch RMSD of backbone atoms in res. A[24..44],A[48..81],A[84..102],A[105..113],for model 6 is: 0.822
> Kabsch RMSD of backbone atoms in res. A[24..44],A[48..81],A[84..102],A[105..113],for model 7 is: 1.211
> Kabsch RMSD of backbone atoms in res. A[24..44],A[48..81],A[84..102],A[105..113],for model 8 is: 0.690
> Kabsch RMSD of backbone atoms in res. A[24..44],A[48..81],A[84..102],A[105..113],for model 9 is: 0.814
> Kabsch RMSD of backbone atoms in res. A[24..44],A[48..81],A[84..102],A[105..113],for model 10 is: 0.758
> Kabsch RMSD of backbone atoms in res. A[24..44],A[48..81],A[84..102],A[105..113],for model 11 is: 0.907
> Kabsch RMSD of backbone atoms in res. A[24..44],A[48..81],A[84..102],A[105..113],for model 12 is: 0.611 (*)
> Kabsch RMSD of backbone atoms in res. A[24..44],A[48..81],A[84..102],A[105..113],for model 13 is: 0.617
> Kabsch RMSD of backbone atoms in res. A[24..44],A[48..81],A[84..102],A[105..113],for model 14 is: 0.936
> Kabsch RMSD of backbone atoms in res. A[24..44],A[48..81],A[84..102],A[105..113],for model 15 is: 0.935
> Kabsch RMSD of backbone atoms in res. A[24..44],A[48..81],A[84..102],A[105..113],for model 16 is: 0.785
> Kabsch RMSD of backbone atoms in res. A[24..44],A[48..81],A[84..102],A[105..113],for model 17 is: 1.006
> Kabsch RMSD of backbone atoms in res. A[24..44],A[48..81],A[84..102],A[105..113],for model 18 is: 0.871
> Kabsch RMSD of backbone atoms in res. A[24..44],A[48..81],A[84..102],A[105..113],for model 19 is: 0.855
> Kabsch RMSD of backbone atoms in res. A[24..44],A[48..81],A[84..102],A[105..113],for model 20 is: 0.655
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[24..44],[48..81],[84..102],[105..113], is: 0.842
> Range of RMSD values to reference struct. is 0.611 to 1.312
> Kabsch RMSD of heavy atoms in res. A[24..44],A[48..81],A[84..102],A[105..113],for model 1 is: 1.109
> Kabsch RMSD of heavy atoms in res. A[24..44],A[48..81],A[84..102],A[105..113],for model 2 is: 1.627
> Kabsch RMSD of heavy atoms in res. A[24..44],A[48..81],A[84..102],A[105..113],for model 3 is: 1.217
> Kabsch RMSD of heavy atoms in res. A[24..44],A[48..81],A[84..102],A[105..113],for model 4 is: 1.194
> Kabsch RMSD of heavy atoms in res. A[24..44],A[48..81],A[84..102],A[105..113],for model 5 is: 1.320
> Kabsch RMSD of heavy atoms in res. A[24..44],A[48..81],A[84..102],A[105..113],for model 6 is: 1.217
> Kabsch RMSD of heavy atoms in res. A[24..44],A[48..81],A[84..102],A[105..113],for model 7 is: 1.629
> Kabsch RMSD of heavy atoms in res. A[24..44],A[48..81],A[84..102],A[105..113],for model 8 is: 1.174
> Kabsch RMSD of heavy atoms in res. A[24..44],A[48..81],A[84..102],A[105..113],for model 9 is: 1.276
> Kabsch RMSD of heavy atoms in res. A[24..44],A[48..81],A[84..102],A[105..113],for model 10 is: 1.145
> Kabsch RMSD of heavy atoms in res. A[24..44],A[48..81],A[84..102],A[105..113],for model 11 is: 1.390
> Kabsch RMSD of heavy atoms in res. A[24..44],A[48..81],A[84..102],A[105..113],for model 12 is: 1.035
> Kabsch RMSD of heavy atoms in res. A[24..44],A[48..81],A[84..102],A[105..113],for model 13 is: 0.995 (*)
> Kabsch RMSD of heavy atoms in res. A[24..44],A[48..81],A[84..102],A[105..113],for model 14 is: 1.357
> Kabsch RMSD of heavy atoms in res. A[24..44],A[48..81],A[84..102],A[105..113],for model 15 is: 1.239
> Kabsch RMSD of heavy atoms in res. A[24..44],A[48..81],A[84..102],A[105..113],for model 16 is: 1.228
> Kabsch RMSD of heavy atoms in res. A[24..44],A[48..81],A[84..102],A[105..113],for model 17 is: 1.408
> Kabsch RMSD of heavy atoms in res. A[24..44],A[48..81],A[84..102],A[105..113],for model 18 is: 1.285
> Kabsch RMSD of heavy atoms in res. A[24..44],A[48..81],A[84..102],A[105..113],for model 19 is: 1.361
> Kabsch RMSD of heavy atoms in res. A[24..44],A[48..81],A[84..102],A[105..113],for model 20 is: 1.004
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[24..44],[48..81],[84..102],[105..113], is: 1.261
> Range of RMSD values to reference struct. is 0.995 to 1.629
Text report of backbone RMSD for entire protein
> Kabsch RMSD of backb atoms in res. *[1..121],for model 1 is: 7.136
> Kabsch RMSD of backb atoms in res. *[1..121],for model 2 is: 9.576
> Kabsch RMSD of backb atoms in res. *[1..121],for model 3 is: 9.411
> Kabsch RMSD of backb atoms in res. *[1..121],for model 4 is: 10.080
> Kabsch RMSD of backb atoms in res. *[1..121],for model 5 is: 8.921
> Kabsch RMSD of backb atoms in res. *[1..121],for model 6 is: 9.688
> Kabsch RMSD of backb atoms in res. *[1..121],for model 7 is: 5.877
> Kabsch RMSD of backb atoms in res. *[1..121],for model 8 is: 6.673
> Kabsch RMSD of backb atoms in res. *[1..121],for model 9 is: 7.470
> Kabsch RMSD of backb atoms in res. *[1..121],for model 10 is: 12.172
> Kabsch RMSD of backb atoms in res. *[1..121],for model 11 is: 9.997
> Kabsch RMSD of backb atoms in res. *[1..121],for model 12 is: 5.761 (*)
> Kabsch RMSD of backb atoms in res. *[1..121],for model 13 is: 13.986
> Kabsch RMSD of backb atoms in res. *[1..121],for model 14 is: 11.618
> Kabsch RMSD of backb atoms in res. *[1..121],for model 15 is: 8.990
> Kabsch RMSD of backb atoms in res. *[1..121],for model 16 is: 14.272
> Kabsch RMSD of backb atoms in res. *[1..121],for model 17 is: 9.437
> Kabsch RMSD of backb atoms in res. *[1..121],for model 18 is: 11.729
> Kabsch RMSD of backb atoms in res. *[1..121],for model 19 is: 8.499
> Kabsch RMSD of backb atoms in res. *[1..121],for model 20 is: 8.155
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[1..121], is: 9.472
> Range of RMSD values to reference struct. is 5.761 to 14.272
Text report of heavy atom RMSD for entire protein
> Kabsch RMSD of heavy atoms in res. *[1..121],for model 1 is: 7.517
> Kabsch RMSD of heavy atoms in res. *[1..121],for model 2 is: 9.848
> Kabsch RMSD of heavy atoms in res. *[1..121],for model 3 is: 9.895
> Kabsch RMSD of heavy atoms in res. *[1..121],for model 4 is: 10.622
> Kabsch RMSD of heavy atoms in res. *[1..121],for model 5 is: 9.357
> Kabsch RMSD of heavy atoms in res. *[1..121],for model 6 is: 10.115
> Kabsch RMSD of heavy atoms in res. *[1..121],for model 7 is: 6.245
> Kabsch RMSD of heavy atoms in res. *[1..121],for model 8 is: 6.848
> Kabsch RMSD of heavy atoms in res. *[1..121],for model 9 is: 7.731
> Kabsch RMSD of heavy atoms in res. *[1..121],for model 10 is: 12.474
> Kabsch RMSD of heavy atoms in res. *[1..121],for model 11 is: 10.376
> Kabsch RMSD of heavy atoms in res. *[1..121],for model 12 is: 6.075 (*)
> Kabsch RMSD of heavy atoms in res. *[1..121],for model 13 is: 14.565
> Kabsch RMSD of heavy atoms in res. *[1..121],for model 14 is: 12.012
> Kabsch RMSD of heavy atoms in res. *[1..121],for model 15 is: 9.279
> Kabsch RMSD of heavy atoms in res. *[1..121],for model 16 is: 14.681
> Kabsch RMSD of heavy atoms in res. *[1..121],for model 17 is: 9.839
> Kabsch RMSD of heavy atoms in res. *[1..121],for model 18 is: 12.042
> Kabsch RMSD of heavy atoms in res. *[1..121],for model 19 is: 8.932
> Kabsch RMSD of heavy atoms in res. *[1..121],for model 20 is: 8.696
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[1..121], is: 9.857
> Range of RMSD values to reference struct. is 6.075 to 14.681
Summary of heavy atom and backbone RMSDs over the whole protein and ordered residues
RMSD Values
all residues ordered residues selected residues
All backbone atoms 9.5 0.8 0.8
All heavy atoms 9.9 1.3 1.3
Contact Map (constraints list and 3D Coordinates)
JPEG image of Contact Map for Constraints
JPEG image of Contact Map for Coordinates
Output from PROCHECK
Ramachandran Plot for all models
Text summary of Ramachandran Plot
+----------<<< P R O C H E C K S U M M A R Y >>>----------+
| |
| HR3646E_NMR_em_bcr3_020.rin 0.0 1680 residues |
| |
+| Ramachandran plot: 90.6% core 9.3% allow 0.1% gener 0.0% disall |
| |
+| All Ramachandrans: 31 labelled residues (out of1680) |
+| Chi1-chi2 plots: 33 labelled residues (out of1100) |
JPEG image for all model Ramachandran Plot
Residue Properties for all models
JPEG for all model Residue Properties - page $num_n
JPEG for all model Residue Properties - page $num_n
Model Secondary Structures from Procheck
JPEG for Model Secondary Structures - page $num_n
JPEG for Model Secondary Structures - page $num_n
JPEG for Model Secondary Structures - page $num_n
JPEG for Model Secondary Structures - page $num_n
JPEG for Model Secondary Structures - page $num_n
JPEG for Model Secondary Structures - page $num_n
Ramachandran Plots for each residue
JPEG for residue Ramachandran Plots - page $num_n
JPEG for residue Ramachandran Plots - page $num_n
JPEG for residue Ramachandran Plots - page $num_n
JPEG for residue Ramachandran Plots - page $num_n
JPEG for residue Ramachandran Plots - page $num_n
Ramachandran analysis for each residue from Molprobity
Chi1-Chi2 Plots for each residue
JPEG for residue Chi1-Chi2 Plots - page $num_n
JPEG for residue Chi1-Chi2 Plots - page $num_n
JPEG for residue Chi1-Chi2 Plots - page $num_n
Procheck G-factors for phi-psi for each residue
JPEG image for residue phi-psi G-factors
Table of Procheck G-factors for phi-psi for ordered residues
#phipsi_gfactor
#Residue\Model average
24 -0.43
25 -0.78
26 -0.97
27 -1.63
28 -0.75
29 0.29
30 0.76
31 0.80
32 0.95
33 0.27
34 0.74
35 0.64
36 0.86
37 0.92
38 0.84
39 1.02
40 1.11
41 0.59
42 -0.49
43 -2.88
44 0.11
48 -0.23
49 -2.80
50 -0.96
51 0.85
52 1.07
53 0.82
54 0.52
55 0.92
56 1.00
57 1.06
58 0.77
59 0.97
60 -0.05
61 0.41
62 -0.57
63 -0.35
64 0.22
65 0.54
66 0.35
67 0.23
68 0.78
69 0.76
70 1.07
71 0.82
72 1.15
73 0.40
74 -0.46
75 -0.93
76 -0.42
77 0.46
78 0.22
79 -1.50
80 -0.21
81 0.40
82 -2.35
84 -0.98
85 0.43
86 0.37
87 0.93
88 0.74
89 0.88
90 -1.33
91 0.11
92 0.48
93 0.12
94 0.75
95 0.79
96 0.98
97 0.39
98 0.78
99 0.23
100 -0.15
101 -1.74
102 -0.37
105 -2.78
106 -0.23
107 -1.66
108 -0.35
109 0.41
110 -0.22
111 -0.16
112 -0.01
113 -0.12
#Reported_Model_Average 0.062
#Overall_Average_Reported 0.062
Procheck G-factors for all dihedral angles for each residue
JPEG image for residue all dihedral G-factors
Table of Procheck G-factors for all dihedrals for ordered residues
#alldih_gfactor
#Residue\Model average
24 -0.35
25 -0.11
26 -0.97
27 -0.54
28 -0.78
29 0.02
30 0.55
31 0.45
32 0.05
33 0.27
34 -0.21
35 -0.29
36 -0.07
37 0.57
38 0.22
39 -0.27
40 -0.07
41 0.17
42 -0.75
43 -1.59
44 0.11
48 -0.22
49 -2.23
50 -0.81
51 0.85
52 0.18
53 0.41
54 0.52
55 0.45
56 0.35
57 0.55
58 -0.42
59 0.58
60 -0.41
61 0.21
62 -0.57
63 0.17
64 0.22
65 0.42
66 0.35
67 0.41
68 0.62
69 0.76
70 -0.34
71 0.60
72 0.19
73 0.40
74 -0.73
75 -0.93
76 -0.74
77 0.39
78 -0.25
79 -1.15
80 -0.57
81 0.40
82 -1.65
84 -1.09
85 -0.25
86 0.24
87 0.16
88 0.51
89 0.40
90 -0.96
91 0.11
92 -0.35
93 -0.18
94 -0.47
95 0.36
96 0.13
97 -0.15
98 0.44
99 0.41
100 0.12
101 -1.74
102 -0.23
105 -2.78
106 -0.16
107 -1.66
108 -0.61
109 0.41
110 -0.22
111 -0.28
112 0.14
113 -0.54
#Reported_Model_Average -0.165
#Overall_Average_Reported -0.165
Output from Verify3D
Verify3D Score over a window of $winsize_s residues
JPEG image for Verify3D Score
Table of Verify3D scores for ordered residues across all models
#verify3d
#Residue\Model 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
24 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.55 0.08 0.08 0.55 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08
25 1.62 1.62 1.62 0.96 1.62 0.96 1.62 0.96 1.62 1.62 1.62 1.62 0.96 1.62 -1.25 0.96 1.12 0.96 1.62 0.96
26 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 -0.25 0.49 0.49 -0.25 0.49 -0.25 0.49 0.49 -0.25 0.49 0.49 0.49
27 -0.54 0.81 -0.54 -0.54 -0.94 0.81 -0.54 -0.54 -0.54 -0.54 -0.54 -0.54 -0.54 0.81 -0.54 -0.54 -0.28 -0.54 -0.54 -0.54
28 0.08 0.55 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08
29 -1.25 -0.62 -0.62 -0.62 0.30 -0.62 -0.62 -1.25 -1.25 -1.25 -1.25 0.30 -1.25 -1.25 -1.25 -1.25 -1.25 -1.25 -0.62 -1.25
30 -0.43 0.60 0.60 0.60 -0.43 0.62 0.62 0.60 0.62 0.62 0.60 0.62 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60
31 0.09 0.09 0.09 0.09 -0.58 0.09 -0.58 0.09 0.62 0.09 -0.58 -0.43 0.09 0.09 0.62 0.09 0.09 0.09 -0.43 0.62
32 0.56 1.10 -0.11 1.10 0.56 1.10 -0.20 0.56 0.56 0.56 -0.20 1.10 0.56 0.56 0.56 -0.20 0.56 0.56 -0.20 0.56
33 0.76 0.44 0.44 0.44 0.76 0.44 -0.02 0.44 -0.02 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44
34 0.56 0.56 0.66 0.56 0.66 0.66 0.66 0.66 0.66 0.66 0.56 0.56 0.66 0.66 0.66 0.56 0.66 0.66 0.66 0.56
35 0.61 0.82 0.61 0.61 0.82 0.61 0.61 0.61 0.61 0.61 0.17 0.61 0.61 0.82 0.17 0.17 0.82 0.17 0.82 0.61
36 0.29 0.29 0.44 0.44 -0.28 0.44 0.29 0.29 0.29 0.29 0.44 0.44 0.29 0.29 0.44 0.44 0.44 0.29 0.44 0.44
37 0.62 0.29 0.62 0.29 0.29 0.62 0.29 0.29 0.62 0.29 0.62 0.62 0.62 0.29 0.62 0.62 0.29 0.29 0.29 0.62
38 -0.32 0.16 -1.38 0.16 -0.32 -0.32 -0.32 -0.32 0.16 -0.32 0.16 -0.32 -0.32 -0.32 -0.32 -0.32 -0.32 0.16 -0.32 -0.32
39 0.87 1.28 0.87 0.87 0.87 0.87 0.87 0.87 1.28 0.87 0.87 0.87 0.87 0.87 0.87 0.87 0.87 0.87 0.87 1.28
40 -0.06 -0.06 -0.06 -0.06 0.17 0.17 0.17 -0.06 0.17 -0.06 -0.06 -0.06 0.17 0.17 0.17 -0.06 0.17 0.17 0.17 0.17
41 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16
42 1.06 1.06 1.06 1.06 1.06 1.06 0.29 1.06 1.06 1.06 1.06 1.06 1.06 0.77 1.06 0.77 1.06 1.06 0.77 1.06
43 -0.10 0.47 0.47 -0.10 -0.10 0.47 0.47 0.47 0.47 -0.10 0.47 0.47 -0.10 -0.10 0.47 -0.10 0.47 -0.10 0.47 -0.10
44 0.64 0.64 0.64 0.64 0.64 0.64 -0.07 0.64 0.64 0.64 0.44 0.64 0.64 0.64 0.64 0.64 0.44 0.64 0.64 0.64
48 -0.84 0.71 -0.84 -0.84 0.71 -0.84 -0.84 -0.84 0.71 -0.84 -0.84 -0.84 -0.84 0.71 -0.84 -0.84 -0.84 -0.84 -0.84 -0.84
49 0.93 0.93 0.93 0.81 0.93 0.81 0.93 0.81 0.93 0.81 0.81 0.93 0.81 0.93 0.93 0.81 0.81 0.81 0.93 0.81
50 0.55 0.08 0.55 0.08 0.08 0.08 0.08 0.08 0.55 0.08 0.08 0.55 0.08 0.55 0.08 0.08 0.08 0.08 0.08 0.08
51 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63
52 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.29 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44
53 0.16 0.62 0.16 0.62 0.62 0.16 0.62 -0.32 0.62 0.16 0.16 0.62 0.62 0.62 0.16 -0.32 0.16 -0.32 -0.32 0.16
54 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76
55 0.56 -0.20 0.56 1.10 0.56 0.56 -0.51 0.56 0.56 -0.20 0.56 0.56 0.56 0.56 0.56 0.56 0.56 -0.20 0.56 0.56
56 -0.02 -0.02 -0.02 -0.02 -0.02 0.32 -0.02 0.32 -0.02 -0.02 -0.02 -0.02 -0.02 -0.02 -0.02 -0.02 -0.02 0.32 -0.02 0.32
57 -0.22 1.28 -0.22 -0.22 -0.22 0.87 0.87 0.87 1.28 -0.22 -0.22 -0.22 0.87 1.28 0.87 1.28 0.87 -0.22 0.87 0.87
58 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28
59 -1.35 -1.35 -1.35 -1.35 -1.35 -1.35 -1.35 -1.35 -1.81 -1.35 -1.35 -1.35 -1.81 -1.35 -1.81 -1.35 -1.81 -1.35 -1.35 -1.35
60 0.62 0.29 0.29 0.62 0.62 0.29 0.62 0.62 0.62 0.62 0.62 0.29 0.62 0.62 0.62 0.62 0.29 0.62 0.29 0.62
61 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59
62 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10
63 1.06 1.06 0.77 1.06 0.77 1.06 0.77 0.77 0.77 1.06 0.77 1.06 1.06 1.06 1.06 0.77 1.06 0.77 0.77 0.77
64 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.64
65 0.29 0.62 0.29 0.62 0.29 0.62 0.62 0.62 0.62 0.29 0.29 0.29 0.62 0.29 0.29 0.62 0.29 0.62 0.29 0.62
66 0.05 0.05 0.05 0.05 0.05 0.05 0.05 0.05 0.05 0.05 0.05 0.05 0.05 0.05 0.05 0.05 0.05 0.05 0.05 0.05
67 0.30 0.30 0.30 0.30 0.30 0.30 0.30 0.30 0.30 0.30 0.30 0.30 0.30 0.30 0.30 0.30 0.30 0.30 0.30 0.30
68 1.30 1.30 0.71 0.71 1.30 0.71 0.71 0.71 0.71 0.71 1.30 1.30 0.71 0.71 0.71 0.71 0.71 0.71 0.71 1.30
69 0.44 0.44 0.44 -0.02 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44
70 0.62 0.16 0.16 0.62 0.62 0.62 -0.32 0.62 0.62 0.62 0.16 0.62 0.62 0.62 0.62 0.16 -0.32 0.62 0.62 0.62
71 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11
72 0.86 0.86 0.86 0.86 0.86 0.86 0.86 0.86 0.86 0.86 0.86 0.86 0.86 0.86 0.86 0.86 0.86 0.86 0.86 0.86
73 0.44 -0.02 -0.02 -0.02 0.44 -0.02 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 -0.02 0.44 0.44
74 0.71 0.16 0.16 0.16 0.16 0.71 0.71 0.16 0.71 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16
75 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76
76 -0.83 0.34 0.34 -0.83 -0.83 -0.83 0.34 -0.83 -0.83 -0.83 -0.83 -1.97 -0.83 -0.83 -0.83 -1.97 -0.83 0.34 -1.97 0.34
77 -0.83 -0.83 0.23 0.23 0.23 0.23 -0.83 0.23 0.23 -0.83 0.23 0.23 -0.83 -0.90 -0.83 -0.83 0.23 -0.83 -0.83 -0.83
78 0.51 0.41 0.41 0.51 0.51 0.41 0.41 0.51 0.51 0.51 0.51 0.51 0.41 0.41 0.51 0.41 0.51 0.41 0.41 0.41
79 0.51 0.51 0.51 0.51 0.41 0.51 0.51 0.51 0.51 0.51 0.51 0.41 0.51 0.41 0.51 0.41 0.51 0.51 0.41 0.51
80 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51
81 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10
82 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.71 0.24 0.24 0.24 0.24 0.24 0.24 0.24
84 0.34 0.34 0.51 0.51 0.51 0.51 0.51 0.23 0.51 0.51 0.51 0.51 0.51 0.23 0.51 0.51 0.51 0.51 0.51 0.51
85 -1.38 -1.38 -0.32 -0.32 -1.38 0.16 0.16 0.16 0.16 0.16 -0.32 -0.32 0.16 0.16 -0.32 0.62 -0.32 -0.32 0.16 0.16
86 -0.62 -0.62 -0.62 -0.62 -1.25 -0.62 -1.25 -1.25 -1.25 -0.62 -0.62 -1.25 -0.62 -0.62 -1.25 -1.25 -0.62 -1.25 -0.62 -1.25
87 -0.58 -0.43 0.09 0.09 0.09 0.09 0.09 0.09 0.09 0.09 -0.58 0.09 -0.58 -0.58 -0.58 0.09 0.09 -0.43 0.09 0.09
88 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28
89 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 -0.38 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47
90 1.11 0.55 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 0.55 1.11 0.55 0.55 1.11 0.55 1.11 1.11
91 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76
92 1.02 1.26 1.26 1.26 1.26 0.87 1.26 1.26 1.02 1.26 1.26 1.26 1.02 1.26 1.02 1.02 1.26 1.02 0.87 1.26
93 0.56 -0.94 -0.94 0.56 -0.94 0.56 -0.94 -0.94 0.56 -0.94 -0.94 0.56 0.56 0.56 0.56 -0.94 0.56 0.56 -0.94 -0.94
94 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30
95 1.11 1.11 1.11 1.11 1.11 1.11 0.55 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11
96 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66
97 1.30 0.71 0.71 1.30 0.71 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 0.71 1.30 1.30 1.30 1.30 0.71 1.30
98 -0.94 -0.94 -1.37 -1.37 -0.94 -1.37 -1.37 -0.94 0.56 -0.94 -1.37 0.56 0.56 0.56 0.56 -1.37 0.56 0.56 0.56 -0.94
99 -0.68 -0.68 -0.68 -0.68 -0.33 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 0.29 -0.68 -0.68 -0.68
100 0.25 0.25 -0.03 0.25 0.25 0.25 -0.57 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 -0.03 0.25
101 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10
102 -0.43 -0.43 -0.43 -0.43 -0.43 -0.43 -0.43 -0.43 -0.43 -0.43 -0.43 -0.43 -0.43 1.14 -0.43 -0.43 -0.43 -0.43 1.14 -0.43
105 0.25 0.25 0.44 0.44 0.25 0.44 0.44 0.25 0.44 0.25 0.25 0.25 0.44 0.25 0.25 0.25 0.44 0.44 0.44 0.44
106 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34
107 0.14 0.14 0.14 0.14 0.14 0.49 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.14
108 1.06 1.06 1.06 1.06 1.06 1.06 0.77 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06
109 0.64 0.64 0.64 0.64 0.64 0.59 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64
110 0.05 0.05 0.05 -0.41 0.05 -0.25 0.05 0.05 0.05 -0.41 0.05 0.05 0.05 0.05 0.05 0.05 0.05 0.05 0.05 0.05
111 -1.25 -0.62 -0.62 0.30 -0.62 0.30 -0.62 -0.62 -0.62 -0.62 0.30 -0.62 -0.62 -0.62 -0.62 -0.62 0.30 -0.62 -0.62 -0.62
112 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26
113 0.56 0.66 0.56 -0.94 0.66 0.56 0.66 0.66 0.66 0.56 0.66 0.66 0.66 -0.50 0.66 0.66 0.56 -0.94 0.66 0.66
#Reported_Model_Average 0.360 0.424 0.361 0.393 0.375 0.455 0.330 0.385 0.474 0.350 0.358 0.425 0.408 0.444 0.363 0.321 0.426 0.350 0.379 0.412
#Overall_Average_Reported 0.390
Output from ProsaII
ProsaII Score over a window of $winsize_s residues
JPEG image for ProsaII Score
Table of Verify3D scores for ordered residues across all models
#verify3d
#Residue\Model 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
24 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.55 0.08 0.08 0.55 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08
25 1.62 1.62 1.62 0.96 1.62 0.96 1.62 0.96 1.62 1.62 1.62 1.62 0.96 1.62 -1.25 0.96 1.12 0.96 1.62 0.96
26 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 -0.25 0.49 0.49 -0.25 0.49 -0.25 0.49 0.49 -0.25 0.49 0.49 0.49
27 -0.54 0.81 -0.54 -0.54 -0.94 0.81 -0.54 -0.54 -0.54 -0.54 -0.54 -0.54 -0.54 0.81 -0.54 -0.54 -0.28 -0.54 -0.54 -0.54
28 0.08 0.55 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08
29 -1.25 -0.62 -0.62 -0.62 0.30 -0.62 -0.62 -1.25 -1.25 -1.25 -1.25 0.30 -1.25 -1.25 -1.25 -1.25 -1.25 -1.25 -0.62 -1.25
30 -0.43 0.60 0.60 0.60 -0.43 0.62 0.62 0.60 0.62 0.62 0.60 0.62 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60
31 0.09 0.09 0.09 0.09 -0.58 0.09 -0.58 0.09 0.62 0.09 -0.58 -0.43 0.09 0.09 0.62 0.09 0.09 0.09 -0.43 0.62
32 0.56 1.10 -0.11 1.10 0.56 1.10 -0.20 0.56 0.56 0.56 -0.20 1.10 0.56 0.56 0.56 -0.20 0.56 0.56 -0.20 0.56
33 0.76 0.44 0.44 0.44 0.76 0.44 -0.02 0.44 -0.02 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44
34 0.56 0.56 0.66 0.56 0.66 0.66 0.66 0.66 0.66 0.66 0.56 0.56 0.66 0.66 0.66 0.56 0.66 0.66 0.66 0.56
35 0.61 0.82 0.61 0.61 0.82 0.61 0.61 0.61 0.61 0.61 0.17 0.61 0.61 0.82 0.17 0.17 0.82 0.17 0.82 0.61
36 0.29 0.29 0.44 0.44 -0.28 0.44 0.29 0.29 0.29 0.29 0.44 0.44 0.29 0.29 0.44 0.44 0.44 0.29 0.44 0.44
37 0.62 0.29 0.62 0.29 0.29 0.62 0.29 0.29 0.62 0.29 0.62 0.62 0.62 0.29 0.62 0.62 0.29 0.29 0.29 0.62
38 -0.32 0.16 -1.38 0.16 -0.32 -0.32 -0.32 -0.32 0.16 -0.32 0.16 -0.32 -0.32 -0.32 -0.32 -0.32 -0.32 0.16 -0.32 -0.32
39 0.87 1.28 0.87 0.87 0.87 0.87 0.87 0.87 1.28 0.87 0.87 0.87 0.87 0.87 0.87 0.87 0.87 0.87 0.87 1.28
40 -0.06 -0.06 -0.06 -0.06 0.17 0.17 0.17 -0.06 0.17 -0.06 -0.06 -0.06 0.17 0.17 0.17 -0.06 0.17 0.17 0.17 0.17
41 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16
42 1.06 1.06 1.06 1.06 1.06 1.06 0.29 1.06 1.06 1.06 1.06 1.06 1.06 0.77 1.06 0.77 1.06 1.06 0.77 1.06
43 -0.10 0.47 0.47 -0.10 -0.10 0.47 0.47 0.47 0.47 -0.10 0.47 0.47 -0.10 -0.10 0.47 -0.10 0.47 -0.10 0.47 -0.10
44 0.64 0.64 0.64 0.64 0.64 0.64 -0.07 0.64 0.64 0.64 0.44 0.64 0.64 0.64 0.64 0.64 0.44 0.64 0.64 0.64
48 -0.84 0.71 -0.84 -0.84 0.71 -0.84 -0.84 -0.84 0.71 -0.84 -0.84 -0.84 -0.84 0.71 -0.84 -0.84 -0.84 -0.84 -0.84 -0.84
49 0.93 0.93 0.93 0.81 0.93 0.81 0.93 0.81 0.93 0.81 0.81 0.93 0.81 0.93 0.93 0.81 0.81 0.81 0.93 0.81
50 0.55 0.08 0.55 0.08 0.08 0.08 0.08 0.08 0.55 0.08 0.08 0.55 0.08 0.55 0.08 0.08 0.08 0.08 0.08 0.08
51 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63
52 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.29 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44
53 0.16 0.62 0.16 0.62 0.62 0.16 0.62 -0.32 0.62 0.16 0.16 0.62 0.62 0.62 0.16 -0.32 0.16 -0.32 -0.32 0.16
54 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76
55 0.56 -0.20 0.56 1.10 0.56 0.56 -0.51 0.56 0.56 -0.20 0.56 0.56 0.56 0.56 0.56 0.56 0.56 -0.20 0.56 0.56
56 -0.02 -0.02 -0.02 -0.02 -0.02 0.32 -0.02 0.32 -0.02 -0.02 -0.02 -0.02 -0.02 -0.02 -0.02 -0.02 -0.02 0.32 -0.02 0.32
57 -0.22 1.28 -0.22 -0.22 -0.22 0.87 0.87 0.87 1.28 -0.22 -0.22 -0.22 0.87 1.28 0.87 1.28 0.87 -0.22 0.87 0.87
58 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28
59 -1.35 -1.35 -1.35 -1.35 -1.35 -1.35 -1.35 -1.35 -1.81 -1.35 -1.35 -1.35 -1.81 -1.35 -1.81 -1.35 -1.81 -1.35 -1.35 -1.35
60 0.62 0.29 0.29 0.62 0.62 0.29 0.62 0.62 0.62 0.62 0.62 0.29 0.62 0.62 0.62 0.62 0.29 0.62 0.29 0.62
61 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59
62 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10
63 1.06 1.06 0.77 1.06 0.77 1.06 0.77 0.77 0.77 1.06 0.77 1.06 1.06 1.06 1.06 0.77 1.06 0.77 0.77 0.77
64 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.64
65 0.29 0.62 0.29 0.62 0.29 0.62 0.62 0.62 0.62 0.29 0.29 0.29 0.62 0.29 0.29 0.62 0.29 0.62 0.29 0.62
66 0.05 0.05 0.05 0.05 0.05 0.05 0.05 0.05 0.05 0.05 0.05 0.05 0.05 0.05 0.05 0.05 0.05 0.05 0.05 0.05
67 0.30 0.30 0.30 0.30 0.30 0.30 0.30 0.30 0.30 0.30 0.30 0.30 0.30 0.30 0.30 0.30 0.30 0.30 0.30 0.30
68 1.30 1.30 0.71 0.71 1.30 0.71 0.71 0.71 0.71 0.71 1.30 1.30 0.71 0.71 0.71 0.71 0.71 0.71 0.71 1.30
69 0.44 0.44 0.44 -0.02 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44
70 0.62 0.16 0.16 0.62 0.62 0.62 -0.32 0.62 0.62 0.62 0.16 0.62 0.62 0.62 0.62 0.16 -0.32 0.62 0.62 0.62
71 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11
72 0.86 0.86 0.86 0.86 0.86 0.86 0.86 0.86 0.86 0.86 0.86 0.86 0.86 0.86 0.86 0.86 0.86 0.86 0.86 0.86
73 0.44 -0.02 -0.02 -0.02 0.44 -0.02 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 -0.02 0.44 0.44
74 0.71 0.16 0.16 0.16 0.16 0.71 0.71 0.16 0.71 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16
75 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76
76 -0.83 0.34 0.34 -0.83 -0.83 -0.83 0.34 -0.83 -0.83 -0.83 -0.83 -1.97 -0.83 -0.83 -0.83 -1.97 -0.83 0.34 -1.97 0.34
77 -0.83 -0.83 0.23 0.23 0.23 0.23 -0.83 0.23 0.23 -0.83 0.23 0.23 -0.83 -0.90 -0.83 -0.83 0.23 -0.83 -0.83 -0.83
78 0.51 0.41 0.41 0.51 0.51 0.41 0.41 0.51 0.51 0.51 0.51 0.51 0.41 0.41 0.51 0.41 0.51 0.41 0.41 0.41
79 0.51 0.51 0.51 0.51 0.41 0.51 0.51 0.51 0.51 0.51 0.51 0.41 0.51 0.41 0.51 0.41 0.51 0.51 0.41 0.51
80 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51
81 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10
82 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.71 0.24 0.24 0.24 0.24 0.24 0.24 0.24
84 0.34 0.34 0.51 0.51 0.51 0.51 0.51 0.23 0.51 0.51 0.51 0.51 0.51 0.23 0.51 0.51 0.51 0.51 0.51 0.51
85 -1.38 -1.38 -0.32 -0.32 -1.38 0.16 0.16 0.16 0.16 0.16 -0.32 -0.32 0.16 0.16 -0.32 0.62 -0.32 -0.32 0.16 0.16
86 -0.62 -0.62 -0.62 -0.62 -1.25 -0.62 -1.25 -1.25 -1.25 -0.62 -0.62 -1.25 -0.62 -0.62 -1.25 -1.25 -0.62 -1.25 -0.62 -1.25
87 -0.58 -0.43 0.09 0.09 0.09 0.09 0.09 0.09 0.09 0.09 -0.58 0.09 -0.58 -0.58 -0.58 0.09 0.09 -0.43 0.09 0.09
88 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28
89 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 -0.38 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47
90 1.11 0.55 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 0.55 1.11 0.55 0.55 1.11 0.55 1.11 1.11
91 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76
92 1.02 1.26 1.26 1.26 1.26 0.87 1.26 1.26 1.02 1.26 1.26 1.26 1.02 1.26 1.02 1.02 1.26 1.02 0.87 1.26
93 0.56 -0.94 -0.94 0.56 -0.94 0.56 -0.94 -0.94 0.56 -0.94 -0.94 0.56 0.56 0.56 0.56 -0.94 0.56 0.56 -0.94 -0.94
94 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30
95 1.11 1.11 1.11 1.11 1.11 1.11 0.55 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11
96 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66
97 1.30 0.71 0.71 1.30 0.71 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 0.71 1.30 1.30 1.30 1.30 0.71 1.30
98 -0.94 -0.94 -1.37 -1.37 -0.94 -1.37 -1.37 -0.94 0.56 -0.94 -1.37 0.56 0.56 0.56 0.56 -1.37 0.56 0.56 0.56 -0.94
99 -0.68 -0.68 -0.68 -0.68 -0.33 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 0.29 -0.68 -0.68 -0.68
100 0.25 0.25 -0.03 0.25 0.25 0.25 -0.57 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 -0.03 0.25
101 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10
102 -0.43 -0.43 -0.43 -0.43 -0.43 -0.43 -0.43 -0.43 -0.43 -0.43 -0.43 -0.43 -0.43 1.14 -0.43 -0.43 -0.43 -0.43 1.14 -0.43
105 0.25 0.25 0.44 0.44 0.25 0.44 0.44 0.25 0.44 0.25 0.25 0.25 0.44 0.25 0.25 0.25 0.44 0.44 0.44 0.44
106 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34
107 0.14 0.14 0.14 0.14 0.14 0.49 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.14
108 1.06 1.06 1.06 1.06 1.06 1.06 0.77 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06
109 0.64 0.64 0.64 0.64 0.64 0.59 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64
110 0.05 0.05 0.05 -0.41 0.05 -0.25 0.05 0.05 0.05 -0.41 0.05 0.05 0.05 0.05 0.05 0.05 0.05 0.05 0.05 0.05
111 -1.25 -0.62 -0.62 0.30 -0.62 0.30 -0.62 -0.62 -0.62 -0.62 0.30 -0.62 -0.62 -0.62 -0.62 -0.62 0.30 -0.62 -0.62 -0.62
112 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26
113 0.56 0.66 0.56 -0.94 0.66 0.56 0.66 0.66 0.66 0.56 0.66 0.66 0.66 -0.50 0.66 0.66 0.56 -0.94 0.66 0.66
#Reported_Model_Average 0.360 0.424 0.361 0.393 0.375 0.455 0.330 0.385 0.474 0.350 0.358 0.425 0.408 0.444 0.363 0.321 0.426 0.350 0.379 0.412
#Overall_Average_Reported 0.390
Output from MolProbity
VdW violations from MAGE
JPEG image for MAGE VdW violation
Table of MAGE VdW violations for ordered residues across all models
#mage_clash
#Residue\Model 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
24.000 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
25.000 0 1 1 3 0 2 0 0 3 0 1 0 1 2 0 4 1 0 1 1
26.000 0 0 0 1 1 0 2 1 0 1 0 0 1 0 0 0 0 0 0 0
27.000 2 2 0 0 0 3 0 0 1 0 0 0 0 0 0 0 0 0 0 0
28.000 1 0 1 0 0 1 1 0 1 0 2 1 0 0 0 0 0 1 0 1
29.000 0 6 1 0 1 0 1 1 3 0 0 1 0 0 0 0 0 1 0 1
30.000 1 0 0 0 2 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0
31.000 2 0 0 3 0 4 1 1 0 0 2 0 0 1 1 2 1 1 0 0
32.000 0 7 1 0 1 3 0 1 5 4 0 0 3 1 0 0 1 0 1 0
33.000 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0
34.000 1 2 0 2 1 2 0 1 1 1 1 0 0 0 1 3 0 1 1 0
35.000 0 1 0 1 1 2 2 1 3 0 1 2 1 1 1 1 1 0 1 0
36.000 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0
37.000 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0
38.000 2 0 0 4 0 0 1 0 1 1 0 0 0 1 1 1 1 1 2 0
39.000 3 2 1 2 2 4 5 2 1 2 1 3 2 2 6 2 4 0 1 1
40.000 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0
41.000 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0
42.000 5 3 1 7 4 4 3 1 2 2 0 1 2 3 2 1 2 0 3 1
43.000 1 0 1 0 1 0 2 1 0 0 0 0 0 0 0 0 0 0 4 0
44.000 1 0 0 0 1 0 4 1 1 0 0 1 0 0 2 1 0 1 1 0
48.000 2 1 0 0 2 0 0 1 0 0 0 0 2 0 2 0 1 0 0 1
49.000 2 7 5 0 0 3 2 1 0 7 4 5 0 7 5 4 4 1 0 4
50.000 0 1 0 1 1 0 1 0 1 1 0 0 1 2 0 1 1 1 0 0
51.000 0 1 1 2 2 0 1 0 0 0 0 1 0 2 1 1 1 0 0 0
52.000 0 0 0 0 0 1 0 0 0 0 0 0 1 1 0 3 0 0 0 0
53.000 0 4 3 2 0 0 3 0 1 1 0 0 0 2 0 0 0 2 0 0
54.000 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0
55.000 3 2 1 1 1 1 4 1 0 0 2 4 0 2 1 3 1 0 1 2
56.000 0 1 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0
57.000 0 2 1 0 0 3 3 1 0 1 0 0 2 2 0 3 1 0 5 0
58.000 2 4 3 4 3 2 6 3 1 1 5 3 6 3 3 2 2 1 3 3
59.000 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 1 0 0
60.000 0 1 0 0 0 0 1 2 0 0 0 0 0 1 0 0 0 0 0 0
61.000 0 0 0 0 1 0 0 1 0 0 1 0 0 0 0 0 0 1 1 1
62.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
63.000 1 4 1 1 2 0 2 2 0 3 3 0 2 1 3 1 1 3 0 1
64.000 1 2 2 2 3 1 1 4 2 2 2 2 2 2 0 1 1 2 1 2
65.000 1 1 3 1 3 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1
66.000 1 1 2 2 1 1 1 2 2 1 2 1 0 1 1 1 1 1 1 1
67.000 0 3 3 4 4 1 2 2 3 4 2 3 1 3 2 1 1 1 0 2
68.000 5 5 3 4 6 4 4 3 0 3 5 3 7 4 5 3 4 6 4 4
69.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
70.000 0 0 0 0 1 0 1 3 0 0 2 0 1 2 0 0 1 0 0 0
71.000 0 4 1 0 7 5 3 0 4 3 4 1 3 3 4 5 1 3 0 3
72.000 0 1 3 2 0 2 2 1 0 2 1 2 4 1 1 0 0 0 3 3
73.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
74.000 2 3 4 2 2 3 2 5 3 5 3 5 4 4 4 0 3 7 4 2
75.000 0 1 2 2 2 0 2 1 1 2 1 2 1 2 0 0 2 2 0 1
76.000 2 0 0 0 2 2 2 2 2 6 1 0 1 2 2 1 2 1 2 4
77.000 0 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0
78.000 0 0 0 0 0 0 0 0 0 0 2 0 0 1 0 0 1 0 0 0
79.000 1 2 0 0 2 2 2 2 2 2 1 0 0 0 1 2 1 1 0 0
80.000 0 0 0 1 1 0 2 1 0 0 0 0 0 1 0 1 3 0 1 0
81.000 0 1 3 0 0 2 2 1 0 1 1 2 2 1 1 0 1 0 3 3
82.000 0 1 1 1 2 0 1 1 0 0 0 1 0 2 2 1 4 0 1 2
84.000 2 1 0 0 0 1 2 1 1 0 1 1 0 0 1 0 1 1 0 0
85.000 0 3 0 1 2 1 2 1 0 0 1 1 0 2 0 0 0 2 1 0
86.000 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0
87.000 3 2 2 4 1 3 1 2 3 2 1 0 1 4 1 2 2 2 2 4
88.000 4 0 0 3 3 1 0 0 0 0 0 1 0 1 1 0 0 0 1 0
89.000 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1
90.000 2 1 1 0 3 3 5 2 1 1 3 0 3 3 1 1 3 1 0 1
91.000 0 1 2 1 2 0 2 1 1 3 1 2 1 2 0 0 2 2 0 1
92.000 0 0 0 0 4 2 1 5 0 0 2 0 1 1 2 1 1 1 3 1
93.000 0 3 0 1 2 2 1 2 1 0 1 0 3 0 0 1 1 2 0 0
94.000 1 4 2 1 4 1 1 1 2 3 1 2 1 1 0 1 0 0 0 1
95.000 4 3 1 1 2 2 4 1 2 1 1 1 1 3 2 3 1 1 0 1
96.000 1 0 0 0 0 1 0 1 0 0 0 1 2 2 1 1 4 0 1 0
97.000 0 0 0 2 1 0 2 2 1 0 0 1 0 0 0 3 1 1 1 0
98.000 0 7 3 4 6 1 8 2 5 3 6 2 8 6 3 4 2 3 4 3
99.000 0 2 0 0 1 0 0 1 0 1 0 0 0 0 0 1 1 1 1 1
100.000 1 0 0 0 0 1 0 1 0 0 0 1 0 0 1 1 1 0 1 0
101.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
102.000 0 0 0 1 1 0 0 2 1 0 0 1 0 1 0 0 1 1 3 0
105.000 1 1 1 0 1 1 1 0 1 1 0 2 1 0 2 0 0 2 1 2
106.000 0 0 3 0 1 0 0 1 0 2 0 0 2 2 0 0 2 3 4 0
107.000 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0
108.000 1 2 1 1 2 2 7 3 2 5 0 2 3 4 3 0 1 2 0 4
109.000 1 0 1 2 1 1 2 0 0 2 1 2 0 0 2 0 1 2 1 4
110.000 2 0 0 3 0 2 1 0 0 0 1 1 0 2 1 2 0 1 1 1
111.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
112.000 1 0 1 0 4 2 2 4 1 0 4 1 2 2 0 0 8 2 1 1
113.000 5 0 2 4 0 3 0 0 0 1 0 0 0 2 0 2 0 0 1 2
#Reported_Model_Average 0.845 1.286 0.833 1.036 1.238 1.071 1.393 1.060 0.845 0.976 0.893 0.810 0.976 1.238 0.881 0.881 1.000 0.869 0.881 0.869
#Overall_Average_Reported 0.994
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1885:A 42 LEU 3HD1 :A 49 ILE 3HD1 : -0.874: 40
: 1885:A 39 PHE HA :A 42 LEU 2HD1 : -0.839: 45
: 1885:A 42 LEU 1HD1 :A 88 PHE CE1 : -0.511: 41
: 1885:A 39 PHE CE1 :A 49 ILE 3HG2 : -0.499: 64
: 1885:A 38 GLN 1HB :A 88 PHE HE2 : -0.459: 72
: 1885:A 39 PHE HA :A 42 LEU CD1 : -0.454: 45
: 1885:A 38 GLN 1HB :A 88 PHE CE2 : -0.423: 72
: 1885:A 42 LEU 1HD1 :A 88 PHE CZ : -0.418: 40
: 1885:A 58 PHE 1HB :A 68 LEU 3HD2 : -0.743: 54
: 1885:A 55 ARG HA :A 68 LEU 1HD2 : -0.680: 44
: 1885:A 68 LEU CD2 :A 58 PHE 1HB : -0.680: 54
: 1885:A 68 LEU 1HD1 :A 55 ARG 1HB : -0.627: 30
: 1885:A 55 ARG CB :A 68 LEU 1HD1 : -0.492: 30
: 1885:A 94 LEU 1HD2 :A 74 LEU 3HD1 : -0.678: 72
: 1885:A 74 LEU 1HD2 :A 105 PRO O : -0.463: 21
: 1885:A 76 ASP OD2 :A 79 ASN HA : -0.650: 71
: 1885:A 87 GLU O :A 90 ILE 2HG2 : -0.474: 41
: 1885:A 87 GLU 1HG :A 76 ASP HA : -0.474: 61
: 1885:A 90 ILE 2HG1 :A 112 MET 1HG : -0.450: 74
: 1885:A 87 GLU OE1 :A 84 ASP 2HB : -0.440: 71
: 1885:A 5 HIS HA :A 84 ASP CG : -0.437: 74
: 1885:A 15 PRO O :A 17 PRO 2HD : -0.631: 62
: 1885:A 13 GLN O :A 15 PRO 2HD : -0.493: 70
: 1885:A 96 LYS O :A 100 GLN 1HG : -0.622: 53
: 1885:A 27 ILE HB :A 114 GLN NE2 : -0.608: 15
: 1885:A 28 THR OG1 :A 31 GLU 1HG : -0.568: 4
: 1885:A 31 GLU 1HB :A 27 ILE 3HG2 : -0.481: 25
: 1885:A 14 PHE CZ :A 34 LYS 1HE : -0.589: 71
: 1885:A 14 PHE HE1 :A 30 GLU 2HB : -0.462: 31
: 1885:A 65 GLN N :A 66 PRO 1HD : -0.558: 31
: 1885:A 95 ILE H :A 95 ILE 2HD1 : -0.521: 31
: 1885:A 95 ILE N :A 95 ILE 2HD1 : -0.431: 31
: 1885:A 113 LYS CG :A 110 PRO HA : -0.517: 63
: 1885:A 109 PRO O :A 113 LYS 1HG : -0.510: 74
: 1885:A 115 GLN H :A 113 LYS C : -0.494: 74
: 1885:A 108 LEU 1HB :A 113 LYS 2HD : -0.461: 53
: 1885:A 110 PRO HA :A 113 LYS 1HG : -0.438: 63
: 1885:A 48 PHE HE1 :A 46 SER 2HB : -0.480: 63
: 1885:A 48 PHE CE1 :A 46 SER 2HB : -0.433: 63
: 1885:A 64 PRO 2HD :A 63 LEU HA : -0.433: 52
: 1885:A 45 ILE 2HD1 :A 45 ILE N : -0.432: 54
: 1885:A 43 LYS N :A 44 PRO 2HD : -0.423: 71
: 1885:A 104 LEU N :A 104 LEU 3HD2 : -0.418: 73
#sum2 ::22.81 clashscore : 10.22 clashscore B<40
#summary::1885 atoms:978 atoms B<40:211976 potential dots:13250.0 A^2:43 bumps:10 bumps B<40:405 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1885:A 71 ILE 3HD1 :A 95 ILE 1HG1 : -0.900: 62
: 1885:A 98 LYS 1HE :A 67 VAL 3HG1 : -0.863: 51
: 1885:A 103 GLN HA :A 98 LYS 2HE : -0.823: 21
: 1885:A 58 PHE 1HB :A 68 LEU 2HD2 : -0.750: 50
: 1885:A 94 LEU 3HD2 :A 71 ILE 1HG1 : -0.720: 52
: 1885:A 98 LYS CE :A 67 VAL 3HG1 : -0.643: 51
: 1885:A 68 LEU HG :A 64 PRO O : -0.601: 52
: 1885:A 63 LEU 1HB :A 68 LEU 1HD2 : -0.582: 50
: 1885:A 71 ILE 1HD1 :A 98 LYS 2HD : -0.561: 65
: 1885:A 58 PHE CE1 :A 55 ARG HA : -0.556: 32
: 1885:A 58 PHE CD1 :A 68 LEU 2HB : -0.528: 13
: 1885:A 98 LYS 1HB :A 94 LEU O : -0.524: 62
: 1885:A 104 LEU 1HD1 :A 25 TRP HH2 : -0.518: 20
: 1885:A 63 LEU 1HB :A 68 LEU CD2 : -0.515: 50
: 1885:A 104 LEU 2HD2 :A 94 LEU 1HD1 : -0.492: 75
: 1885:A 98 LYS 2HE :A 103 GLN CA : -0.477: 21
: 1885:A 67 VAL HB :A 64 PRO O : -0.463: 52
: 1885:A 95 ILE O :A 99 LEU HG : -0.452: 43
: 1885:A 99 LEU HA :A 63 LEU 1HD2 : -0.450: 44
: 1885:A 58 PHE CZ :A 55 ARG HA : -0.446: 14
: 1885:A 103 GLN HA :A 98 LYS CE : -0.413: 21
: 1885:A 63 LEU 2HD1 :A 95 ILE 3HG2 : -0.409: 50
: 1885:A 94 LEU 3HD2 :A 71 ILE CG1 : -0.402: 52
: 1885:A 74 LEU 2HD2 :A 108 LEU HG : -0.841: 34
: 1885:A 105 PRO O :A 74 LEU 1HD1 : -0.478: 42
: 1885:A 74 LEU 2HD2 :A 108 LEU CG : -0.449: 34
: 1885:A 32 ARG 2HG :A 29 VAL O : -0.782: 52
: 1885:A 32 ARG CG :A 29 VAL HA : -0.574: 64
: 1885:A 17 PRO 2HG :A 29 VAL 3HG2 : -0.554: 53
: 1885:A 32 ARG 2HD :A 32 ARG C : -0.478: 46
: 1885:A 32 ARG 2HG :A 29 VAL C : -0.461: 61
: 1885:A 32 ARG 2HG :A 29 VAL HA : -0.424: 64
: 1885:A 29 VAL HA :A 32 ARG 1HG : -0.407: 64
: 1885:A 51 GLY H :A 50 THR 2HG2 : -0.673: 74
: 1885:A 39 PHE HZ :A 49 ILE 2HD1 : -0.654: 33
: 1885:A 42 LEU 1HD1 :A 57 PHE HD2 : -0.604: 63
: 1885:A 11 MET 1HG :A 85 GLN 1HB : -0.595: 35
: 1885:A 85 GLN 1HE2 :A 49 ILE 2HD1 : -0.550: 33
: 1885:A 39 PHE 1HB :A 35 HIS O : -0.528: 12
: 1885:A 49 ILE H :A 49 ILE 3HD1 : -0.522: 55
: 1885:A 53 GLN 2HB :A 42 LEU 3HD1 : -0.501: 22
: 1885:A 57 PHE CD2 :A 42 LEU 1HD1 : -0.496: 63
: 1885:A 49 ILE HB :A 53 GLN CG : -0.486: 73
: 1885:A 11 MET 1HG :A 85 GLN CB : -0.439: 35
: 1885:A 49 ILE HB :A 53 GLN 1HG : -0.423: 73
: 1885:A 53 GLN CB :A 49 ILE HB : -0.402: 73
: 1885:A 24 THR O :A 93 LYS 1HE : -0.628: 61
: 1885:A 93 LYS O :A 93 LYS 2HD : -0.495: 24
: 1885:A 5 HIS HE1 :A 84 ASP HA : -0.571: 43
: 1885:A 48 PHE 1HB :A 5 HIS CD2 : -0.459: 72
: 1885:A 34 LYS 2HD :A 34 LYS C : -0.554: 31
: 1885:A 65 GLN N :A 66 PRO 1HD : -0.535: 73
: 1885:A 87 GLU 1HB :A 83 MET 1HB : -0.532: 24
: 1885:A 87 GLU CB :A 83 MET 1HB : -0.461: 24
: 1885:A 83 MET 1HG :A 82 ARG O : -0.431: 32
: 1885:A 15 PRO 1HG :A 27 ILE 2HG2 : -0.505: 25
: 1885:A 15 PRO 2HD :A 14 PHE HA : -0.445: 14
: 1885:A 27 ILE 1HD1 :A 90 ILE 2HG1 : -0.433: 62
: 1885:A 79 ASN C :A 79 ASN 2HD2 : -0.486: 43
: 1885:A 56 ASN O :A 60 GLN 1HB : -0.442: 31
: 1885:A 91 ALA 2HB :A 75 ALA CB : -0.436: 34
: 1885:A 72 TRP CZ2 :A 81 GLY 1HA : -0.434: 4
#sum2 ::32.89 clashscore : 24.98 clashscore B<40
#summary::1885 atoms:1001 atoms B<40:212086 potential dots:13260.0 A^2:62 bumps:25 bumps B<40:331.7 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1885:A 74 LEU 2HD2 :A 108 LEU HG : -0.912: 32
: 1885:A 74 LEU 1HD2 :A 106 SER HA : -0.680: 23
: 1885:A 106 SER HA :A 74 LEU CD2 : -0.500: 23
: 1885:A 106 SER CA :A 74 LEU 1HD2 : -0.464: 23
: 1885:A 58 PHE 2HB :A 68 LEU 2HD2 : -0.876: 30
: 1885:A 66 PRO 2HD :A 65 GLN 1HB : -0.643: 65
: 1885:A 68 LEU HG :A 64 PRO O : -0.612: 75
: 1885:A 66 PRO 1HD :A 64 PRO 1HB : -0.476: 24
: 1885:A 65 GLN H :A 65 GLN CD : -0.467: 61
: 1885:A 68 LEU 2HD2 :A 58 PHE CB : -0.446: 30
: 1885:A 95 ILE 1HD1 :A 58 PHE CZ : -0.405: 54
: 1885:A 94 LEU 3HD2 :A 71 ILE 1HG1 : -0.808: 61
: 1885:A 67 VAL 1HG1 :A 63 LEU 2HD2 : -0.536: 71
: 1885:A 98 LYS 2HG :A 94 LEU O : -0.486: 44
: 1885:A 67 VAL 3HG1 :A 98 LYS NZ : -0.431: 52
: 1885:A 98 LYS 2HZ :A 67 VAL 3HG1 : -0.427: 52
: 1885:A 32 ARG HE :A 14 PHE HD1 : -0.798: 51
: 1885:A 81 GLY 1HA :A 72 TRP HZ2 : -0.796: 73
: 1885:A 72 TRP CZ2 :A 81 GLY 1HA : -0.781: 73
: 1885:A 72 TRP HZ2 :A 81 GLY CA : -0.581: 73
: 1885:A 16 THR H :A 17 PRO 1HD : -0.762: 61
: 1885:A 16 THR H :A 17 PRO CD : -0.446: 61
: 1885:A 17 PRO 2HD :A 16 THR HB : -0.413: 61
: 1885:A 49 ILE H :A 49 ILE 3HD1 : -0.714: 63
: 1885:A 39 PHE HE1 :A 49 ILE 2HD1 : -0.565: 63
: 1885:A 49 ILE 3HD1 :A 49 ILE N : -0.500: 63
: 1885:A 112 MET 2HG :A 25 TRP O : -0.645: 74
: 1885:A 87 GLU 1HB :A 83 MET HA : -0.597: 65
: 1885:A 87 GLU O :A 90 ILE 2HG2 : -0.509: 50
: 1885:A 83 MET 2HG :A 83 MET O : -0.446: 51
: 1885:A 82 ARG 2HG :A 83 MET N : -0.426: 42
: 1885:A 53 GLN HA :A 53 GLN OE1 : -0.567: 14
: 1885:A 43 LYS 1HD :A 53 GLN NE2 : -0.407: 74
: 1885:A 29 VAL H :A 28 THR 2HG2 : -0.543: 54
: 1885:A 91 ALA 2HB :A 75 ALA CB : -0.528: 71
: 1885:A 91 ALA 2HB :A 75 ALA 1HB : -0.406: 71
: 1885:A 22 LEU O :A 22 LEU 3HD2 : -0.513: 52
: 1885:A 77 MET SD :A 113 LYS 2HE : -0.501: 14
: 1885:A 109 PRO O :A 113 LYS 1HG : -0.406: 42
: 1885:A 116 PRO 1HD :A 115 GLN 1HB : -0.488: 61
: 1885:A 57 PHE CG :A 42 LEU 2HD2 : -0.463: 75
: 1885:A 104 LEU HA :A 105 PRO 2HD : -0.412: 55
: 1885:A 55 ARG 1HG :A 51 GLY O : -0.405: 73
#sum2 ::22.81 clashscore : 10.27 clashscore B<40
#summary::1885 atoms:876 atoms B<40:211758 potential dots:13230.0 A^2:43 bumps:9 bumps B<40:373.1 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1885:A 31 GLU HA :A 34 LYS 1HD : -0.821: 71
: 1885:A 34 LYS 1HG :A 31 GLU O : -0.550: 71
: 1885:A 31 GLU OE2 :A 93 LYS 2HG : -0.471: 74
: 1885:A 87 GLU 1HB :A 83 MET 2HG : -0.770: 60
: 1885:A 72 TRP HD1 :A 83 MET CE : -0.508: 71
: 1885:A 91 ALA 2HB :A 75 ALA CB : -0.508: 72
: 1885:A 83 MET 3HE :A 72 TRP HD1 : -0.457: 71
: 1885:A 87 GLU OE1 :A 86 VAL HB : -0.443: 45
: 1885:A 75 ALA 3HB :A 83 MET CE : -0.435: 60
: 1885:A 87 GLU H :A 87 GLU CD : -0.419: 31
: 1885:A 67 VAL 1HG1 :A 63 LEU 2HD2 : -0.751: 35
: 1885:A 98 LYS 1HE :A 67 VAL 3HG1 : -0.575: 44
: 1885:A 98 LYS CE :A 67 VAL 3HG1 : -0.525: 44
: 1885:A 98 LYS HA :A 102 TYR O : -0.504: 70
: 1885:A 67 VAL CG1 :A 98 LYS 1HG : -0.441: 23
: 1885:A 104 LEU 1HD1 :A 25 TRP HH2 : -0.733: 64
: 1885:A 24 THR 2HG2 :A 97 LEU 1HD1 : -0.587: 32
: 1885:A 25 TRP CZ3 :A 97 LEU HG : -0.462: 23
: 1885:A 104 LEU 1HD1 :A 25 TRP CH2 : -0.420: 64
: 1885:A 58 PHE CB :A 68 LEU 2HD2 : -0.675: 73
: 1885:A 66 PRO 2HD :A 65 GLN 1HB : -0.659: 30
: 1885:A 68 LEU HG :A 64 PRO O : -0.644: 33
: 1885:A 58 PHE 2HB :A 68 LEU 2HD2 : -0.501: 73
: 1885:A 58 PHE CE1 :A 95 ILE 1HD1 : -0.432: 74
: 1885:A 66 PRO 1HD :A 64 PRO 1HB : -0.409: 43
: 1885:A 68 LEU 2HD2 :A 58 PHE 1HB : -0.405: 73
: 1885:A 26 ALA 3HB :A 23 ASP 2HB : -0.668: 12
: 1885:A 20 GLY 2HA :A 23 ASP OD1 : -0.400: 42
: 1885:A 38 GLN 2HE2 :A 38 GLN N : -0.660: 74
: 1885:A 38 GLN 2HE2 :A 38 GLN CA : -0.451: 74
: 1885:A 53 GLN 2HB :A 42 LEU 1HD2 : -0.627: 61
: 1885:A 42 LEU 3HD1 :A 88 PHE HZ : -0.620: 61
: 1885:A 42 LEU 3HD2 :A 42 LEU O : -0.604: 61
: 1885:A 53 GLN 2HB :A 42 LEU CD2 : -0.574: 61
: 1885:A 88 PHE HZ :A 42 LEU CD1 : -0.523: 61
: 1885:A 42 LEU 3HD1 :A 88 PHE CZ : -0.403: 61
: 1885:A 51 GLY H :A 50 THR 2HG2 : -0.608: 34
: 1885:A 51 GLY O :A 55 ARG 2HG : -0.553: 75
: 1885:A 12 ALA 3HB :A 116 PRO 1HD : -0.600: 54
: 1885:A 12 ALA 3HB :A 115 GLN HA : -0.545: 54
: 1885:A 116 PRO 2HD :A 14 PHE HD2 : -0.493: 13
: 1885:A 116 PRO 1HD :A 12 ALA CB : -0.471: 54
: 1885:A 14 PHE CE2 :A 114 GLN 2HB : -0.463: 62
: 1885:A 116 PRO 2HG :A 14 PHE 2HB : -0.452: 2
: 1885:A 39 PHE 1HB :A 35 HIS O : -0.524: 24
: 1885:A 94 LEU 1HD2 :A 74 LEU 3HD1 : -0.524: 23
: 1885:A 108 LEU 2HB :A 74 LEU 2HD2 : -0.486: 16
: 1885:A 39 PHE CE2 :A 85 GLN 2HG : -0.407: 73
: 1885:A 80 ASP OD2 :A 82 ARG 1HB : -0.508: 70
: 1885:A 110 PRO HA :A 113 LYS 1HG : -0.500: 40
: 1885:A 113 LYS CG :A 110 PRO HA : -0.498: 40
: 1885:A 8 HIS O :A 113 LYS 1HE : -0.442: 75
: 1885:A 113 LYS CE :A 9 SER HA : -0.426: 44
: 1885:A 109 PRO HA :A 6 HIS HD2 : -0.413: 61
: 1885:A 6 HIS CB :A 107 ALA 1HB : -0.405: 44
: 1885:A 109 PRO HA :A 110 PRO 2HD : -0.401: 72
#sum2 ::29.71 clashscore : 14.77 clashscore B<40
#summary::1885 atoms:948 atoms B<40:211956 potential dots:13250.0 A^2:56 bumps:14 bumps B<40:356.7 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1885:A 91 ALA 2HB :A 75 ALA 2HB : -0.772: 41
: 1885:A 91 ALA 2HB :A 75 ALA CB : -0.645: 41
: 1885:A 58 PHE CB :A 68 LEU 2HD2 : -0.763: 71
: 1885:A 67 VAL 1HG1 :A 63 LEU 2HD2 : -0.685: 71
: 1885:A 67 VAL 3HG1 :A 98 LYS 2HE : -0.654: 71
: 1885:A 65 GLN HA :A 68 LEU HG : -0.631: 53
: 1885:A 58 PHE 2HB :A 68 LEU 2HD2 : -0.594: 71
: 1885:A 94 LEU 3HD2 :A 71 ILE HA : -0.575: 53
: 1885:A 98 LYS CE :A 67 VAL 3HG1 : -0.545: 71
: 1885:A 71 ILE CG1 :A 98 LYS 2HD : -0.510: 52
: 1885:A 68 LEU HG :A 64 PRO O : -0.508: 70
: 1885:A 58 PHE 1HB :A 68 LEU 2HD2 : -0.505: 71
: 1885:A 71 ILE HA :A 94 LEU CD2 : -0.496: 53
: 1885:A 65 GLN HA :A 68 LEU CG : -0.473: 53
: 1885:A 64 PRO 2HD :A 63 LEU HA : -0.464: 24
: 1885:A 71 ILE 3HD1 :A 95 ILE 3HD1 : -0.458: 65
: 1885:A 71 ILE 3HD1 :A 95 ILE CD1 : -0.454: 65
: 1885:A 98 LYS 1HE :A 70 GLN 2HB : -0.430: 54
: 1885:A 98 LYS 2HG :A 94 LEU HG : -0.422: 21
: 1885:A 66 PRO 2HD :A 65 GLN 1HB : -0.416: 74
: 1885:A 94 LEU 3HD2 :A 71 ILE 1HG1 : -0.415: 52
: 1885:A 98 LYS 2HD :A 71 ILE 2HG1 : -0.415: 52
: 1885:A 64 PRO 1HD :A 67 VAL CG2 : -0.409: 63
: 1885:A 26 ALA 3HB :A 23 ASP 1HB : -0.713: 64
: 1885:A 32 ARG 1HG :A 29 VAL O : -0.683: 44
: 1885:A 85 GLN NE2 :A 48 PHE HA : -0.682: 64
: 1885:A 85 GLN 2HE2 :A 48 PHE HA : -0.596: 64
: 1885:A 76 ASP OD2 :A 79 ASN HA : -0.629: 41
: 1885:A 76 ASP CG :A 79 ASN HA : -0.620: 41
: 1885:A 92 MET CE :A 92 MET HA : -0.619: 60
: 1885:A 92 MET HA :A 92 MET 2HE : -0.476: 60
: 1885:A 74 LEU 1HD2 :A 105 PRO O : -0.618: 31
: 1885:A 106 SER HA :A 74 LEU CD2 : -0.449: 31
: 1885:A 90 ILE 2HG1 :A 112 MET 2HE : -0.611: 4
: 1885:A 87 GLU O :A 90 ILE 2HG2 : -0.610: 65
: 1885:A 93 LYS 1HE :A 112 MET SD : -0.524: 70
: 1885:A 112 MET 1HG :A 109 PRO 1HG : -0.494: 54
: 1885:A 93 LYS 2HB :A 35 HIS NE2 : -0.448: 2
: 1885:A 90 ILE 2HG1 :A 112 MET CE : -0.432: 4
: 1885:A 99 LEU 1HD1 :A 61 SER 1HB : -0.609: 74
: 1885:A 42 LEU 3HD2 :A 39 PHE HA : -0.606: 61
: 1885:A 83 MET 1HG :A 82 ARG O : -0.551: 35
: 1885:A 88 PHE CZ :A 42 LEU HG : -0.504: 51
: 1885:A 83 MET SD :A 88 PHE HD1 : -0.459: 35
: 1885:A 42 LEU HG :A 88 PHE CE2 : -0.440: 51
: 1885:A 80 ASP OD2 :A 82 ARG 1HB : -0.431: 34
: 1885:A 39 PHE O :A 42 LEU 1HB : -0.424: 63
: 1885:A 51 GLY O :A 55 ARG 2HG : -0.593: 22
: 1885:A 51 GLY H :A 50 THR 2HG2 : -0.491: 51
: 1885:A 102 TYR 1HB :A 97 LEU HG : -0.518: 12
: 1885:A 47 GLY 2HA :A 9 SER 2HB : -0.450: 32
: 1885:A 43 LYS N :A 44 PRO 2HD : -0.436: 36
: 1885:A 30 GLU O :A 34 LYS 1HB : -0.413: 53
: 1885:A 108 LEU 3HD1 :A 108 LEU HA : -0.413: 71
: 1885:A 17 PRO 2HB :A 30 GLU HA : -0.404: 44
#sum2 ::29.18 clashscore : 14.77 clashscore B<40
#summary::1885 atoms:948 atoms B<40:211901 potential dots:13240.0 A^2:55 bumps:14 bumps B<40:350.9 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1885:A 74 LEU 2HD2 :A 108 LEU HG : -1.028: 21
: 1885:A 74 LEU 2HD2 :A 108 LEU CG : -0.575: 21
: 1885:A 74 LEU 1HD2 :A 105 PRO O : -0.490: 22
: 1885:A 87 GLU 1HG :A 76 ASP HA : -0.790: 24
: 1885:A 27 ILE 1HD1 :A 90 ILE 2HG1 : -0.742: 42
: 1885:A 31 GLU 1HG :A 93 LYS 2HE : -0.588: 74
: 1885:A 87 GLU O :A 90 ILE 2HG2 : -0.587: 55
: 1885:A 31 GLU 1HB :A 27 ILE 3HG2 : -0.545: 13
: 1885:A 87 GLU 1HG :A 76 ASP CA : -0.524: 24
: 1885:A 90 ILE 2HG1 :A 27 ILE CD1 : -0.466: 42
: 1885:A 28 THR HB :A 31 GLU OE1 : -0.459: 72
: 1885:A 93 LYS 2HE :A 31 GLU CG : -0.403: 74
: 1885:A 95 ILE 1HD1 :A 71 ILE 1HG2 : -0.737: 64
: 1885:A 94 LEU 3HD2 :A 71 ILE 3HG2 : -0.598: 64
: 1885:A 95 ILE CD1 :A 71 ILE 1HG2 : -0.497: 64
: 1885:A 67 VAL O :A 71 ILE 2HD1 : -0.435: 35
: 1885:A 98 LYS 2HG :A 71 ILE 1HD1 : -0.414: 30
: 1885:A 113 LYS 1HD :A 110 PRO HA : -0.723: 22
: 1885:A 9 SER OG :A 113 LYS 2HE : -0.532: 65
: 1885:A 116 PRO 2HD :A 9 SER 2HB : -0.509: 70
: 1885:A 110 PRO HA :A 113 LYS CD : -0.485: 22
: 1885:A 81 GLY 1HA :A 72 TRP HZ2 : -0.676: 42
: 1885:A 72 TRP CZ2 :A 81 GLY 1HA : -0.644: 42
: 1885:A 96 LYS O :A 100 GLN 1HG : -0.594: 61
: 1885:A 39 PHE 1HB :A 35 HIS O : -0.589: 71
: 1885:A 13 GLN 1HG :A 32 ARG 2HH1 : -0.586: 74
: 1885:A 32 ARG O :A 35 HIS HD2 : -0.562: 75
: 1885:A 42 LEU HG :A 57 PHE 1HB : -0.540: 61
: 1885:A 49 ILE 1HG1 :A 39 PHE CZ : -0.516: 73
: 1885:A 42 LEU HG :A 57 PHE CD2 : -0.455: 13
: 1885:A 88 PHE CD2 :A 39 PHE HD2 : -0.429: 24
: 1885:A 49 ILE 1HG1 :A 39 PHE HZ : -0.419: 73
: 1885:A 49 ILE 1HG2 :A 42 LEU 3HD1 : -0.410: 74
: 1885:A 13 GLN 1HG :A 32 ARG NH1 : -0.402: 74
: 1885:A 57 PHE 1HB :A 42 LEU CG : -0.401: 61
: 1885:A 68 LEU HG :A 64 PRO O : -0.559: 42
: 1885:A 66 PRO 2HD :A 65 GLN 1HB : -0.559: 14
: 1885:A 59 PHE HD1 :A 68 LEU 1HD1 : -0.479: 73
: 1885:A 58 PHE 1HB :A 68 LEU 2HD2 : -0.443: 75
: 1885:A 58 PHE CB :A 68 LEU 2HD2 : -0.422: 75
: 1885:A 15 PRO 1HD :A 14 PHE 2HB : -0.544: 64
: 1885:A 112 MET CG :A 25 TRP 2HB : -0.507: 41
: 1885:A 112 MET 2HG :A 109 PRO 1HG : -0.469: 22
: 1885:A 25 TRP HD1 :A 1 MET SD : -0.444: 44
: 1885:A 34 LYS HA :A 34 LYS 2HD : -0.474: 61
: 1885:A 92 MET CE :A 92 MET HA : -0.467: 4
: 1885:A 79 ASN C :A 79 ASN 2HD2 : -0.460: 51
: 1885:A 45 ILE 2HD1 :A 45 ILE N : -0.443: 55
: 1885:A 52 ASP O :A 55 ARG 1HG : -0.436: 65
: 1885:A 85 GLN H :A 84 ASP 2HB : -0.427: 24
: 1885:A 17 PRO 2HD :A 16 THR HA : -0.418: 46
#sum2 ::27.06 clashscore : 16.68 clashscore B<40
#summary::1885 atoms:959 atoms B<40:211987 potential dots:13250.0 A^2:51 bumps:16 bumps B<40:415.8 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1885:A 108 LEU 3HD1 :A 90 ILE 3HD1 : -0.862: 25
: 1885:A 90 ILE CD1 :A 108 LEU 3HD1 : -0.598: 25
: 1885:A 90 ILE HA :A 112 MET 2HE : -0.531: 43
: 1885:A 90 ILE HA :A 112 MET CE : -0.507: 43
: 1885:A 110 PRO 2HD :A 109 PRO HA : -0.464: 11
: 1885:A 74 LEU 2HD2 :A 108 LEU CD2 : -0.458: 12
: 1885:A 74 LEU 1HB :A 70 GLN O : -0.441: 62
: 1885:A 109 PRO 2HD :A 108 LEU HA : -0.429: 43
: 1885:A 77 MET 2HG :A 108 LEU 2HD1 : -0.425: 72
: 1885:A 90 ILE 1HG1 :A 108 LEU 2HD2 : -0.416: 44
: 1885:A 77 MET CG :A 108 LEU 2HD1 : -0.414: 72
: 1885:A 26 ALA 3HB :A 23 ASP 2HB : -0.834: 25
: 1885:A 26 ALA CB :A 23 ASP 2HB : -0.622: 25
: 1885:A 42 LEU 1HD1 :A 57 PHE HD1 : -0.731: 15
: 1885:A 60 GLN 1HG :A 57 PHE O : -0.456: 73
: 1885:A 42 LEU 1HD1 :A 57 PHE CD1 : -0.438: 15
: 1885:A 42 LEU HG :A 38 GLN O : -0.414: 34
: 1885:A 91 ALA 2HB :A 75 ALA 2HB : -0.716: 44
: 1885:A 67 VAL 3HG1 :A 98 LYS 2HD : -0.716: 35
: 1885:A 71 ILE 3HD1 :A 95 ILE 1HG1 : -0.620: 52
: 1885:A 104 LEU H :A 104 LEU 2HD2 : -0.600: 71
: 1885:A 94 LEU 3HD2 :A 71 ILE HA : -0.568: 42
: 1885:A 55 ARG 1HD :A 58 PHE HE1 : -0.558: 76
: 1885:A 91 ALA 2HB :A 75 ALA CB : -0.546: 44
: 1885:A 63 LEU 2HD1 :A 95 ILE 3HG2 : -0.516: 63
: 1885:A 68 LEU HG :A 64 PRO O : -0.511: 74
: 1885:A 58 PHE 1HB :A 68 LEU 2HD2 : -0.509: 24
: 1885:A 104 LEU N :A 104 LEU 3HD1 : -0.502: 71
: 1885:A 63 LEU 1HB :A 68 LEU 1HD2 : -0.482: 75
: 1885:A 55 ARG 1HD :A 58 PHE CE1 : -0.460: 76
: 1885:A 58 PHE CZ :A 55 ARG HA : -0.455: 62
: 1885:A 58 PHE CE1 :A 55 ARG HA : -0.447: 76
: 1885:A 58 PHE CD1 :A 68 LEU 2HB : -0.445: 42
: 1885:A 98 LYS 2HG :A 71 ILE 1HD1 : -0.425: 50
: 1885:A 98 LYS 2HD :A 67 VAL CG1 : -0.421: 35
: 1885:A 98 LYS CE :A 98 LYS HA : -0.416: 42
: 1885:A 98 LYS HA :A 98 LYS NZ : -0.413: 41
: 1885:A 95 ILE H :A 95 ILE 2HG1 : -0.406: 52
: 1885:A 98 LYS 1HE :A 104 LEU 2HD1 : -0.404: 42
: 1885:A 51 GLY H :A 50 THR 2HG2 : -0.702: 61
: 1885:A 80 ASP OD2 :A 82 ARG 1HB : -0.604: 55
: 1885:A 76 ASP 2HB :A 87 GLU 1HG : -0.530: 55
: 1885:A 76 ASP CG :A 80 ASP H : -0.404: 42
: 1885:A 49 ILE HB :A 53 GLN 1HB : -0.602: 52
: 1885:A 44 PRO 2HB :A 39 PHE CE1 : -0.522: 72
: 1885:A 39 PHE 1HB :A 35 HIS O : -0.518: 74
: 1885:A 39 PHE O :A 44 PRO 2HD : -0.512: 70
: 1885:A 39 PHE HE1 :A 44 PRO 2HB : -0.511: 72
: 1885:A 49 ILE 1HG1 :A 39 PHE CZ : -0.498: 75
: 1885:A 92 MET SD :A 35 HIS 1HB : -0.479: 60
: 1885:A 53 GLN HA :A 53 GLN OE1 : -0.470: 74
: 1885:A 44 PRO 1HD :A 1 MET SD : -0.418: 43
: 1885:A 66 PRO 2HD :A 65 GLN 1HB : -0.600: 10
: 1885:A 93 LYS 2HB :A 31 GLU 2HG : -0.589: 41
: 1885:A 81 GLY 1HA :A 72 TRP HZ2 : -0.576: 53
: 1885:A 72 TRP CZ2 :A 81 GLY 1HA : -0.540: 53
: 1885:A 43 LYS 1HB :A 43 LYS NZ : -0.532: 20
: 1885:A 29 VAL H :A 28 THR 2HG2 : -0.497: 32
: 1885:A 79 ASN C :A 79 ASN 2HD2 : -0.496: 61
: 1885:A 116 PRO 2HD :A 115 GLN HA : -0.439: 45
: 1885:A 103 GLN O :A 105 PRO 2HD : -0.432: 41
: 1885:A 18 PHE HD1 :A 16 THR O : -0.432: 13
: 1885:A 84 ASP CG :A 85 GLN H : -0.425: 63
: 1885:A 84 ASP CG :A 85 GLN N : -0.418: 63
: 1885:A 4 HIS 1HB :A 3 HIS O : -0.407: 35
: 1885:A 97 LEU 3HD1 :A 97 LEU HA : -0.405: 75
#sum2 ::35.01 clashscore : 17.67 clashscore B<40
#summary::1885 atoms:962 atoms B<40:211700 potential dots:13230.0 A^2:66 bumps:17 bumps B<40:377.3 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1885:A 90 ILE 1HD1 :A 112 MET 2HB : -0.953: 74
: 1885:A 102 TYR 1HB :A 97 LEU HG : -0.690: 42
: 1885:A 87 GLU O :A 90 ILE 2HG2 : -0.674: 53
: 1885:A 106 SER HA :A 74 LEU HG : -0.669: 43
: 1885:A 98 LYS HA :A 102 TYR O : -0.642: 13
: 1885:A 94 LEU 1HD2 :A 74 LEU 3HD1 : -0.637: 75
: 1885:A 70 GLN NE2 :A 74 LEU 2HD1 : -0.499: 75
: 1885:A 112 MET HA :A 112 MET CE : -0.486: 31
: 1885:A 112 MET SD :A 93 LYS 1HD : -0.464: 53
: 1885:A 98 LYS 2HE :A 70 GLN OE1 : -0.440: 74
: 1885:A 108 LEU 3HD2 :A 74 LEU 2HD2 : -0.439: 42
: 1885:A 87 GLU OE1 :A 84 ASP 2HB : -0.437: 44
: 1885:A 93 LYS O :A 97 LEU 1HB : -0.422: 72
: 1885:A 108 LEU O :A 108 LEU 2HD1 : -0.420: 72
: 1885:A 74 LEU 1HB :A 70 GLN O : -0.417: 13
: 1885:A 99 LEU 1HD1 :A 61 SER 2HB : -0.786: 44
: 1885:A 26 ALA 3HB :A 23 ASP 2HB : -0.766: 53
: 1885:A 85 GLN NE2 :A 48 PHE HA : -0.682: 44
: 1885:A 58 PHE 2HB :A 68 LEU 2HD2 : -0.671: 62
: 1885:A 58 PHE CB :A 68 LEU 2HD2 : -0.656: 62
: 1885:A 67 VAL 1HG1 :A 63 LEU 2HD2 : -0.611: 75
: 1885:A 66 PRO 1HD :A 64 PRO 1HB : -0.606: 55
: 1885:A 68 LEU HG :A 64 PRO O : -0.602: 71
: 1885:A 66 PRO 2HD :A 65 GLN 1HB : -0.542: 51
: 1885:A 64 PRO 1HD :A 67 VAL CG2 : -0.446: 72
: 1885:A 64 PRO 2HD :A 63 LEU HA : -0.427: 72
: 1885:A 58 PHE CE1 :A 95 ILE 1HD1 : -0.421: 22
: 1885:A 76 ASP CG :A 79 ASN HA : -0.663: 53
: 1885:A 79 ASN HA :A 76 ASP OD2 : -0.435: 53
: 1885:A 92 MET CE :A 92 MET HA : -0.627: 51
: 1885:A 92 MET HA :A 92 MET 2HE : -0.464: 51
: 1885:A 92 MET 2HG :A 35 HIS HA : -0.433: 63
: 1885:A 31 GLU O :A 34 LYS 1HB : -0.592: 43
: 1885:A 91 ALA 2HB :A 75 ALA CB : -0.565: 61
: 1885:A 39 PHE HE1 :A 49 ILE 3HG2 : -0.542: 64
: 1885:A 44 PRO 2HB :A 39 PHE CE1 : -0.428: 64
: 1885:A 96 LYS O :A 100 GLN 2HG : -0.530: 21
: 1885:A 81 GLY 1HA :A 72 TRP HZ2 : -0.509: 75
: 1885:A 80 ASP OD2 :A 82 ARG 1HB : -0.478: 51
: 1885:A 42 LEU 1HD2 :A 57 PHE 1HB : -0.440: 61
: 1885:A 55 ARG 2HD :A 56 ASN N : -0.437: 64
: 1885:A 43 LYS 1HD :A 41 SER O : -0.420: 72
: 1885:A 86 VAL O :A 89 SER 2HB : -0.420: 44
: 1885:A 60 GLN 2HE2 :A 60 GLN 2HB : -0.415: 32
: 1885:A 32 ARG 2HB :A 29 VAL O : -0.414: 50
#sum2 ::23.87 clashscore : 6.82 clashscore B<40
#summary::1885 atoms:880 atoms B<40:211849 potential dots:13240.0 A^2:45 bumps:6 bumps B<40:346.1 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1885:A 32 ARG 1HG :A 29 VAL HA : -0.955: 33
: 1885:A 33 ALA N :A 32 ARG 2HG : -0.563: 75
: 1885:A 32 ARG HA :A 35 HIS CE1 : -0.540: 33
: 1885:A 29 VAL H :A 28 THR 2HG2 : -0.480: 75
: 1885:A 35 HIS ND1 :A 32 ARG HA : -0.474: 31
: 1885:A 38 GLN 2HE2 :A 35 HIS HA : -0.460: 55
: 1885:A 32 ARG 1HG :A 29 VAL CA : -0.437: 33
: 1885:A 74 LEU 2HD2 :A 108 LEU HG : -0.877: 75
: 1885:A 105 PRO O :A 74 LEU 1HD1 : -0.509: 75
: 1885:A 108 LEU HG :A 74 LEU CD2 : -0.494: 75
: 1885:A 104 LEU 1HD1 :A 25 TRP HH2 : -0.773: 61
: 1885:A 71 ILE 3HD1 :A 95 ILE 3HD1 : -0.614: 42
: 1885:A 112 MET 1HG :A 25 TRP O : -0.565: 15
: 1885:A 98 LYS 1HE :A 67 VAL 3HG1 : -0.513: 24
: 1885:A 94 LEU 1HD1 :A 104 LEU HG : -0.500: 41
: 1885:A 71 ILE 1HD1 :A 98 LYS 2HD : -0.499: 43
: 1885:A 104 LEU 2HD2 :A 103 GLN C : -0.492: 34
: 1885:A 67 VAL CG2 :A 64 PRO 1HG : -0.489: 74
: 1885:A 104 LEU 1HD1 :A 25 TRP CH2 : -0.468: 61
: 1885:A 98 LYS CE :A 67 VAL 3HG1 : -0.437: 24
: 1885:A 95 ILE 3HD1 :A 71 ILE CD1 : -0.431: 42
: 1885:A 66 PRO 1HD :A 64 PRO 1HB : -0.417: 72
: 1885:A 94 LEU 3HD2 :A 71 ILE 1HG1 : -0.411: 75
: 1885:A 98 LYS 2HE :A 98 LYS 2HB : -0.411: 65
: 1885:A 66 PRO 2HD :A 65 GLN 2HB : -0.401: 72
: 1885:A 76 ASP OD2 :A 79 ASN HA : -0.708: 63
: 1885:A 79 ASN HA :A 76 ASP CG : -0.416: 72
: 1885:A 53 GLN 1HB :A 50 THR H : -0.637: 64
: 1885:A 75 ALA 1HB :A 91 ALA 2HB : -0.538: 41
: 1885:A 37 GLN 2HG :A 13 GLN HA : -0.535: 74
: 1885:A 102 TYR 1HB :A 97 LEU HG : -0.488: 52
: 1885:A 27 ILE 1HG1 :A 93 LYS 2HE : -0.486: 72
: 1885:A 42 LEU 3HD2 :A 42 LEU O : -0.485: 64
: 1885:A 58 PHE HD1 :A 54 ALA O : -0.481: 61
: 1885:A 87 GLU 1HB :A 83 MET 2HG : -0.480: 72
: 1885:A 87 GLU 1HG :A 84 ASP 2HB : -0.446: 35
: 1885:A 87 GLU O :A 90 ILE 2HG2 : -0.418: 73
: 1885:A 30 GLU O :A 34 LYS 1HB : -0.478: 52
: 1885:A 46 SER OG :A 5 HIS HA : -0.433: 73
: 1885:A 7 HIS 2HB :A 46 SER HA : -0.420: 72
: 1885:A 119 ILE HB :A 118 ALA O : -0.413: 64
: 1885:A 39 PHE HE1 :A 44 PRO 2HB : -0.409: 73
#sum2 ::22.28 clashscore : 9.61 clashscore B<40
#summary::1885 atoms:937 atoms B<40:211895 potential dots:13240.0 A^2:42 bumps:9 bumps B<40:433.9 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1885:A 58 PHE 2HB :A 68 LEU 2HD2 : -0.977: 73
: 1885:A 98 LYS 1HE :A 67 VAL 3HG1 : -0.780: 55
: 1885:A 94 LEU 3HD2 :A 71 ILE HA : -0.738: 74
: 1885:A 98 LYS CE :A 67 VAL 3HG1 : -0.563: 55
: 1885:A 68 LEU HG :A 64 PRO O : -0.555: 72
: 1885:A 99 LEU HA :A 63 LEU 1HD2 : -0.552: 50
: 1885:A 94 LEU 2HB :A 71 ILE 3HG2 : -0.533: 12
: 1885:A 63 LEU 1HB :A 68 LEU 1HD2 : -0.435: 73
: 1885:A 71 ILE CG1 :A 98 LYS 2HD : -0.432: 55
: 1885:A 67 VAL 1HG1 :A 63 LEU 2HD2 : -0.426: 50
: 1885:A 67 VAL HB :A 64 PRO O : -0.415: 72
: 1885:A 104 LEU 2HD2 :A 94 LEU 1HD1 : -0.403: 43
: 1885:A 83 MET 1HG :A 76 ASP 2HB : -0.878: 62
: 1885:A 87 GLU CG :A 76 ASP HA : -0.615: 72
: 1885:A 76 ASP CG :A 79 ASN HA : -0.610: 40
: 1885:A 87 GLU 1HG :A 76 ASP HA : -0.504: 72
: 1885:A 76 ASP OD2 :A 79 ASN HA : -0.475: 40
: 1885:A 72 TRP HD1 :A 83 MET SD : -0.455: 72
: 1885:A 72 TRP CZ2 :A 81 GLY 1HA : -0.404: 64
: 1885:A 76 ASP 2HB :A 83 MET CG : -0.401: 62
: 1885:A 26 ALA 3HB :A 23 ASP 1HB : -0.818: 53
: 1885:A 108 LEU 3HD2 :A 74 LEU 3HD1 : -0.786: 31
: 1885:A 74 LEU 1HD2 :A 106 SER HA : -0.681: 60
: 1885:A 74 LEU 2HD2 :A 108 LEU 1HB : -0.602: 33
: 1885:A 109 PRO 1HD :A 108 LEU 3HD1 : -0.589: 63
: 1885:A 105 PRO O :A 74 LEU 1HD1 : -0.575: 53
: 1885:A 106 SER CA :A 74 LEU 1HD2 : -0.524: 60
: 1885:A 109 PRO CD :A 108 LEU 3HD1 : -0.506: 63
: 1885:A 108 LEU 1HD1 :A 90 ILE 1HD1 : -0.448: 44
: 1885:A 49 ILE 1HG2 :A 42 LEU 3HD1 : -0.700: 25
: 1885:A 49 ILE H :A 49 ILE 3HD1 : -0.678: 51
: 1885:A 39 PHE HE1 :A 49 ILE 2HD1 : -0.550: 51
: 1885:A 42 LEU HA :A 57 PHE CD1 : -0.539: 32
: 1885:A 49 ILE 3HD1 :A 49 ILE N : -0.442: 51
: 1885:A 39 PHE HE1 :A 49 ILE 3HG2 : -0.406: 40
: 1885:A 75 ALA 1HB :A 91 ALA 2HB : -0.631: 11
: 1885:A 95 ILE 2HG1 :A 91 ALA O : -0.512: 42
: 1885:A 91 ALA 2HB :A 75 ALA CB : -0.487: 11
: 1885:A 65 GLN N :A 66 PRO 1HD : -0.534: 64
: 1885:A 32 ARG 2HD :A 32 ARG C : -0.515: 40
: 1885:A 32 ARG O :A 32 ARG 2HD : -0.501: 44
: 1885:A 115 GLN H :A 113 LYS C : -0.496: 13
: 1885:A 34 LYS O :A 38 GLN 1HG : -0.453: 71
: 1885:A 21 SER C :A 22 LEU 2HD1 : -0.417: 73
: 1885:A 50 THR H :A 53 GLN 1HB : -0.414: 54
: 1885:A 17 PRO 2HD :A 16 THR HA : -0.407: 72
: 1885:A 103 GLN OE1 :A 103 GLN HA : -0.400: 73
#sum2 ::24.93 clashscore : 8.57 clashscore B<40
#summary::1885 atoms:934 atoms B<40:211867 potential dots:13240.0 A^2:47 bumps:8 bumps B<40:336.9 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1885:A 31 GLU 1HG :A 28 THR 2HG2 : -0.857: 60
: 1885:A 31 GLU CG :A 28 THR 2HG2 : -0.552: 60
: 1885:A 71 ILE 2HG1 :A 98 LYS 1HD : -0.840: 60
: 1885:A 98 LYS 1HE :A 70 GLN 2HB : -0.743: 53
: 1885:A 71 ILE 3HD1 :A 95 ILE 1HG1 : -0.739: 73
: 1885:A 74 LEU 1HD1 :A 104 LEU 1HB : -0.724: 61
: 1885:A 104 LEU 1HD2 :A 25 TRP CH2 : -0.711: 30
: 1885:A 71 ILE CG1 :A 98 LYS 1HD : -0.611: 60
: 1885:A 98 LYS 2HD :A 67 VAL CG1 : -0.581: 60
: 1885:A 67 VAL 3HG1 :A 98 LYS 2HD : -0.528: 60
: 1885:A 74 LEU CD1 :A 104 LEU 1HB : -0.517: 61
: 1885:A 65 GLN N :A 66 PRO 1HD : -0.513: 53
: 1885:A 94 LEU 3HD2 :A 71 ILE HA : -0.507: 60
: 1885:A 104 LEU 2HD1 :A 103 GLN C : -0.501: 73
: 1885:A 104 LEU CB :A 74 LEU 1HD1 : -0.491: 61
: 1885:A 103 GLN HA :A 98 LYS 2HE : -0.454: 74
: 1885:A 70 GLN 1HB :A 66 PRO O : -0.436: 63
: 1885:A 90 ILE 1HD1 :A 112 MET 2HB : -0.771: 42
: 1885:A 87 GLU O :A 90 ILE 2HG2 : -0.634: 75
: 1885:A 112 MET 2HB :A 90 ILE CD1 : -0.488: 42
: 1885:A 112 MET HA :A 112 MET CE : -0.432: 4
: 1885:A 76 ASP OD2 :A 79 ASN HA : -0.731: 24
: 1885:A 58 PHE CE1 :A 55 ARG HA : -0.704: 72
: 1885:A 58 PHE CZ :A 55 ARG HA : -0.591: 72
: 1885:A 63 LEU 1HB :A 68 LEU CD2 : -0.582: 42
: 1885:A 68 LEU HG :A 64 PRO O : -0.559: 70
: 1885:A 63 LEU 1HB :A 68 LEU 1HD2 : -0.552: 42
: 1885:A 68 LEU 2HD2 :A 58 PHE CD1 : -0.518: 42
: 1885:A 58 PHE CE1 :A 68 LEU 2HB : -0.515: 73
: 1885:A 61 SER OG :A 58 PHE HA : -0.472: 23
: 1885:A 64 PRO 2HD :A 63 LEU HA : -0.407: 71
: 1885:A 78 ASN O :A 5 HIS HA : -0.574: 76
: 1885:A 78 ASN 1HB :A 6 HIS O : -0.420: 73
: 1885:A 39 PHE 1HB :A 35 HIS O : -0.532: 35
: 1885:A 49 ILE H :A 49 ILE 3HD1 : -0.525: 35
: 1885:A 49 ILE 3HD1 :A 49 ILE N : -0.507: 35
: 1885:A 75 ALA 1HB :A 91 ALA 2HB : -0.471: 53
: 1885:A 15 PRO 2HD :A 14 PHE HA : -0.439: 70
: 1885:A 34 LYS 2HB :A 92 MET SD : -0.435: 72
: 1885:A 92 MET 2HG :A 93 LYS N : -0.400: 44
: 1885:A 72 TRP HZ2 :A 81 GLY C : -0.427: 71
: 1885:A 110 PRO 2HD :A 109 PRO HA : -0.409: 41
: 1885:A 84 ASP CG :A 85 GLN H : -0.407: 34
: 1885:A 19 GLY 1HA :A 23 ASP 2HB : -0.405: 61
#sum2 ::23.34 clashscore : 8.52 clashscore B<40
#summary::1885 atoms:939 atoms B<40:211868 potential dots:13240.0 A^2:44 bumps:8 bumps B<40:404.8 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1885:A 58 PHE 2HB :A 68 LEU 2HD2 : -0.940: 64
: 1885:A 68 LEU HG :A 64 PRO O : -0.611: 54
: 1885:A 67 VAL 3HG1 :A 98 LYS 2HD : -0.597: 31
: 1885:A 68 LEU 2HD2 :A 58 PHE CB : -0.577: 64
: 1885:A 67 VAL CG2 :A 64 PRO 1HG : -0.554: 33
: 1885:A 58 PHE CE1 :A 95 ILE 1HD1 : -0.512: 51
: 1885:A 67 VAL 3HG1 :A 98 LYS CD : -0.403: 31
: 1885:A 74 LEU 2HD2 :A 108 LEU HG : -0.807: 51
: 1885:A 94 LEU 3HD2 :A 71 ILE HA : -0.555: 63
: 1885:A 108 LEU 3HD2 :A 104 LEU 1HD2 : -0.527: 72
: 1885:A 105 PRO O :A 74 LEU 1HD1 : -0.445: 43
: 1885:A 94 LEU 1HD2 :A 74 LEU CD1 : -0.438: 10
: 1885:A 104 LEU HA :A 105 PRO 2HD : -0.438: 43
: 1885:A 74 LEU 3HD2 :A 74 LEU HA : -0.427: 71
: 1885:A 49 ILE H :A 49 ILE 3HD1 : -0.675: 31
: 1885:A 39 PHE 1HB :A 35 HIS O : -0.614: 13
: 1885:A 35 HIS HD2 :A 36 ASP N : -0.502: 53
: 1885:A 39 PHE CE1 :A 49 ILE 3HG2 : -0.486: 62
: 1885:A 49 ILE 3HD1 :A 49 ILE N : -0.470: 31
: 1885:A 39 PHE HE1 :A 44 PRO 2HB : -0.410: 62
: 1885:A 75 ALA 1HB :A 91 ALA 2HB : -0.572: 40
: 1885:A 91 ALA 2HB :A 75 ALA CB : -0.447: 40
: 1885:A 102 TYR 1HB :A 97 LEU HG : -0.564: 74
: 1885:A 65 GLN N :A 66 PRO 1HD : -0.506: 14
: 1885:A 112 MET 2HG :A 109 PRO 1HG : -0.495: 25
: 1885:A 110 PRO 2HD :A 109 PRO HA : -0.437: 72
: 1885:A 42 LEU HG :A 88 PHE CE2 : -0.494: 55
: 1885:A 96 LYS O :A 100 GLN 1HG : -0.483: 72
: 1885:A 72 TRP CZ2 :A 81 GLY 1HA : -0.468: 73
: 1885:A 81 GLY 1HA :A 72 TRP HZ2 : -0.447: 73
: 1885:A 82 ARG 1HG :A 51 GLY H : -0.458: 64
: 1885:A 55 ARG O :A 55 ARG 1HD : -0.457: 42
: 1885:A 55 ARG 1HD :A 55 ARG C : -0.428: 62
: 1885:A 29 VAL N :A 28 THR 2HG2 : -0.455: 14
: 1885:A 85 GLN H :A 84 ASP CG : -0.444: 65
#sum2 ::18.57 clashscore : 10.60 clashscore B<40
#summary::1885 atoms:943 atoms B<40:211857 potential dots:13240.0 A^2:35 bumps:10 bumps B<40:412.4 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1885:A 71 ILE 3HD1 :A 95 ILE 1HG1 : -1.042: 73
: 1885:A 98 LYS 2HG :A 71 ILE 1HD1 : -0.690: 74
: 1885:A 103 GLN HA :A 98 LYS NZ : -0.635: 75
: 1885:A 104 LEU N :A 103 GLN 2HG : -0.595: 73
: 1885:A 98 LYS 2HE :A 98 LYS HA : -0.551: 13
: 1885:A 103 GLN HA :A 98 LYS 1HZ : -0.524: 75
: 1885:A 98 LYS 2HD :A 67 VAL CG1 : -0.469: 65
: 1885:A 103 GLN 2HG :A 104 LEU H : -0.438: 73
: 1885:A 104 LEU 1HB :A 103 GLN O : -0.431: 62
: 1885:A 98 LYS 2HG :A 71 ILE CD1 : -0.414: 74
: 1885:A 94 LEU O :A 98 LYS 1HG : -0.413: 74
: 1885:A 105 PRO 2HD :A 104 LEU HA : -0.404: 34
: 1885:A 58 PHE 2HB :A 68 LEU 2HD2 : -0.964: 23
: 1885:A 58 PHE 2HB :A 68 LEU CD2 : -0.670: 23
: 1885:A 68 LEU HG :A 64 PRO O : -0.632: 71
: 1885:A 72 TRP 1HB :A 58 PHE CE2 : -0.621: 74
: 1885:A 58 PHE HE2 :A 72 TRP 1HB : -0.574: 74
: 1885:A 81 GLY 1HA :A 72 TRP HZ2 : -0.570: 32
: 1885:A 72 TRP CZ2 :A 81 GLY 1HA : -0.569: 32
: 1885:A 65 GLN HA :A 68 LEU 2HD1 : -0.535: 71
: 1885:A 63 LEU 1HB :A 68 LEU 1HD2 : -0.513: 21
: 1885:A 68 LEU 2HD2 :A 58 PHE CB : -0.494: 23
: 1885:A 68 LEU 3HD1 :A 58 PHE CB : -0.413: 23
: 1885:A 64 PRO 2HD :A 63 LEU HA : -0.411: 45
: 1885:A 42 LEU 1HD2 :A 57 PHE HD2 : -0.848: 52
: 1885:A 42 LEU 1HD2 :A 57 PHE CD2 : -0.600: 52
: 1885:A 74 LEU 2HD2 :A 108 LEU HG : -0.820: 63
: 1885:A 108 LEU 3HD1 :A 90 ILE 3HD1 : -0.647: 51
: 1885:A 90 ILE CD1 :A 108 LEU 3HD1 : -0.540: 51
: 1885:A 74 LEU 1HD2 :A 106 SER HA : -0.539: 45
: 1885:A 112 MET 1HG :A 25 TRP O : -0.471: 64
: 1885:A 70 GLN 1HE2 :A 74 LEU 2HD1 : -0.465: 20
: 1885:A 112 MET 2HB :A 90 ILE 2HG1 : -0.436: 61
: 1885:A 74 LEU 1HD2 :A 106 SER CA : -0.423: 45
: 1885:A 115 GLN 2HB :A 116 PRO 2HD : -0.675: 32
: 1885:A 115 GLN H :A 116 PRO 1HD : -0.586: 43
: 1885:A 115 GLN 2HB :A 116 PRO CD : -0.468: 32
: 1885:A 115 GLN H :A 116 PRO CD : -0.426: 43
: 1885:A 39 PHE HZ :A 48 PHE HA : -0.645: 63
: 1885:A 39 PHE CZ :A 48 PHE HA : -0.518: 63
: 1885:A 23 ASP HA :A 26 ALA 3HB : -0.548: 64
: 1885:A 93 LYS HA :A 96 LYS 2HB : -0.543: 35
: 1885:A 92 MET 2HG :A 93 LYS N : -0.443: 34
: 1885:A 96 LYS 2HB :A 93 LYS CA : -0.402: 35
: 1885:A 91 ALA 2HB :A 75 ALA CB : -0.482: 71
: 1885:A 50 THR 3HG2 :A 52 ASP H : -0.482: 60
: 1885:A 32 ARG O :A 32 ARG 2HD : -0.453: 3
: 1885:A 32 ARG O :A 35 HIS HD2 : -0.423: 33
: 1885:A 40 HIS 1HB :A 36 ASP O : -0.449: 61
: 1885:A 76 ASP 2HB :A 87 GLU 2HG : -0.410: 73
#sum2 ::26.53 clashscore : 18.66 clashscore B<40
#summary::1885 atoms:911 atoms B<40:211939 potential dots:13250.0 A^2:50 bumps:17 bumps B<40:344.1 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1885:A 39 PHE HE1 :A 49 ILE 3HG2 : -0.849: 61
: 1885:A 49 ILE HB :A 53 GLN 1HB : -0.684: 74
: 1885:A 49 ILE H :A 49 ILE 3HD1 : -0.635: 64
: 1885:A 53 GLN CB :A 49 ILE HB : -0.566: 74
: 1885:A 49 ILE 3HG2 :A 39 PHE CE1 : -0.565: 61
: 1885:A 85 GLN HA :A 88 PHE 2HB : -0.537: 62
: 1885:A 85 GLN 1HE2 :A 49 ILE 2HD1 : -0.516: 62
: 1885:A 87 GLU 1HG :A 76 ASP HA : -0.796: 45
: 1885:A 51 GLY H :A 50 THR 2HG2 : -0.733: 30
: 1885:A 55 ARG 1HD :A 52 ASP HA : -0.699: 12
: 1885:A 87 GLU 1HB :A 83 MET 1HB : -0.605: 44
: 1885:A 76 ASP HA :A 87 GLU CG : -0.510: 45
: 1885:A 82 ARG 2HG :A 50 THR 3HG2 : -0.505: 30
: 1885:A 87 GLU HA :A 90 ILE 2HG2 : -0.493: 64
: 1885:A 51 GLY O :A 55 ARG 2HG : -0.450: 74
: 1885:A 83 MET 1HG :A 82 ARG O : -0.448: 72
: 1885:A 90 ILE CD1 :A 108 LEU 2HD2 : -0.431: 72
: 1885:A 90 ILE 1HD1 :A 108 LEU 2HD2 : -0.414: 72
: 1885:A 108 LEU HG :A 108 LEU H : -0.404: 23
: 1885:A 98 LYS 1HG :A 71 ILE 1HD1 : -0.794: 64
: 1885:A 71 ILE 3HD1 :A 95 ILE 3HD1 : -0.755: 61
: 1885:A 98 LYS 2HE :A 98 LYS HA : -0.658: 31
: 1885:A 58 PHE CB :A 68 LEU 2HD2 : -0.612: 63
: 1885:A 58 PHE CD1 :A 95 ILE 1HD1 : -0.601: 61
: 1885:A 71 ILE 3HD1 :A 95 ILE CD1 : -0.599: 61
: 1885:A 68 LEU HG :A 64 PRO O : -0.584: 21
: 1885:A 67 VAL 3HG1 :A 98 LYS 2HD : -0.572: 63
: 1885:A 67 VAL 1HG1 :A 63 LEU 2HD2 : -0.560: 63
: 1885:A 67 VAL CG2 :A 64 PRO 1HG : -0.504: 64
: 1885:A 59 PHE HD1 :A 68 LEU 1HD1 : -0.480: 31
: 1885:A 58 PHE 2HB :A 68 LEU 2HD2 : -0.477: 63
: 1885:A 98 LYS HA :A 98 LYS CE : -0.442: 31
: 1885:A 106 SER HA :A 74 LEU HG : -0.752: 5
: 1885:A 106 SER HA :A 74 LEU CG : -0.591: 5
: 1885:A 70 GLN 2HE2 :A 74 LEU 3HD1 : -0.521: 60
: 1885:A 70 GLN O :A 74 LEU 3HD1 : -0.421: 74
: 1885:A 66 PRO 2HD :A 65 GLN 2HB : -0.728: 55
: 1885:A 80 ASP 1HB :A 78 ASN 2HD2 : -0.597: 73
: 1885:A 42 LEU HG :A 38 GLN O : -0.568: 31
: 1885:A 42 LEU 1HD2 :A 57 PHE HD1 : -0.530: 72
: 1885:A 42 LEU 1HD1 :A 57 PHE CD1 : -0.529: 62
: 1885:A 22 LEU H :A 22 LEU 3HD2 : -0.554: 44
: 1885:A 22 LEU 3HD2 :A 22 LEU N : -0.435: 44
: 1885:A 75 ALA 1HB :A 91 ALA 2HB : -0.533: 64
: 1885:A 91 ALA 2HB :A 75 ALA CB : -0.406: 64
: 1885:A 25 TRP HE3 :A 112 MET SD : -0.482: 70
: 1885:A 113 LYS CG :A 110 PRO HA : -0.482: 65
: 1885:A 112 MET 1HG :A 25 TRP O : -0.477: 70
: 1885:A 110 PRO HA :A 113 LYS 1HG : -0.404: 65
: 1885:A 96 LYS O :A 96 LYS 2HD : -0.452: 41
: 1885:A 32 ARG HA :A 35 HIS HD2 : -0.447: 10
: 1885:A 17 PRO 2HD :A 16 THR HA : -0.441: 34
: 1885:A 31 GLU O :A 92 MET 1HE : -0.439: 74
: 1885:A 56 ASN O :A 60 GLN 1HB : -0.429: 71
: 1885:A 102 TYR OH :A 94 LEU HG : -0.427: 43
: 1885:A 72 TRP HZ2 :A 81 GLY 1HA : -0.404: 64
#sum2 ::29.71 clashscore : 13.53 clashscore B<40
#summary::1885 atoms:961 atoms B<40:211860 potential dots:13240.0 A^2:56 bumps:13 bumps B<40:313.5 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1885:A 39 PHE HE1 :A 49 ILE 3HG2 : -0.810: 23
: 1885:A 49 ILE CG2 :A 39 PHE HE1 : -0.571: 23
: 1885:A 39 PHE O :A 44 PRO 2HD : -0.476: 74
: 1885:A 49 ILE 3HG2 :A 39 PHE CE1 : -0.474: 23
: 1885:A 39 PHE CZ :A 44 PRO 2HB : -0.431: 64
: 1885:A 39 PHE CE1 :A 49 ILE 1HG1 : -0.426: 64
: 1885:A 88 PHE 1HB :A 49 ILE 1HD1 : -0.403: 14
: 1885:A 76 ASP 2HB :A 87 GLU 1HG : -0.699: 70
: 1885:A 76 ASP OD2 :A 79 ASN HA : -0.475: 52
: 1885:A 63 LEU 1HB :A 68 LEU 1HD2 : -0.656: 33
: 1885:A 68 LEU 3HD1 :A 58 PHE 2HB : -0.608: 61
: 1885:A 67 VAL 3HG1 :A 98 LYS 1HD : -0.596: 32
: 1885:A 58 PHE HD2 :A 68 LEU 2HB : -0.558: 33
: 1885:A 95 ILE 3HD1 :A 71 ILE CD1 : -0.554: 30
: 1885:A 71 ILE 3HD1 :A 95 ILE 3HD1 : -0.519: 30
: 1885:A 58 PHE 2HB :A 68 LEU 2HD2 : -0.511: 61
: 1885:A 71 ILE 1HD1 :A 98 LYS 1HB : -0.496: 75
: 1885:A 63 LEU 1HB :A 68 LEU CD2 : -0.495: 33
: 1885:A 67 VAL 1HG1 :A 63 LEU 2HD2 : -0.451: 64
: 1885:A 98 LYS CB :A 71 ILE 1HD1 : -0.434: 75
: 1885:A 48 PHE CE1 :A 46 SER 1HB : -0.650: 53
: 1885:A 48 PHE HE1 :A 46 SER 1HB : -0.499: 53
: 1885:A 108 LEU 3HD1 :A 74 LEU 2HB : -0.647: 71
: 1885:A 108 LEU 1HD2 :A 90 ILE 3HD1 : -0.470: 33
: 1885:A 105 PRO O :A 74 LEU 1HD1 : -0.457: 33
: 1885:A 110 PRO 2HD :A 109 PRO HA : -0.445: 71
: 1885:A 109 PRO 2HD :A 108 LEU HA : -0.415: 15
: 1885:A 74 LEU 3HD2 :A 74 LEU HA : -0.408: 33
: 1885:A 104 LEU HA :A 105 PRO 2HD : -0.406: 11
: 1885:A 104 LEU 3HD2 :A 104 LEU N : -0.403: 71
: 1885:A 42 LEU 3HD2 :A 42 LEU O : -0.629: 64
: 1885:A 96 LYS O :A 100 GLN 1HG : -0.561: 34
: 1885:A 17 PRO 1HD :A 16 THR HB : -0.542: 24
: 1885:A 16 THR HB :A 17 PRO CD : -0.447: 24
: 1885:A 92 MET SD :A 35 HIS HA : -0.494: 22
: 1885:A 38 GLN 1HG :A 92 MET 1HB : -0.474: 64
: 1885:A 72 TRP CZ2 :A 81 GLY 1HA : -0.472: 64
: 1885:A 82 ARG HE :A 84 ASP 1HB : -0.463: 51
: 1885:A 82 ARG 2HG :A 83 MET N : -0.447: 52
: 1885:A 65 GLN N :A 66 PRO 1HD : -0.459: 30
: 1885:A 51 GLY O :A 55 ARG 1HG : -0.453: 45
: 1885:A 15 PRO 2HD :A 14 PHE HA : -0.452: 42
: 1885:A 31 GLU HA :A 34 LYS 1HB : -0.445: 53
: 1885:A 119 ILE N :A 119 ILE 2HD1 : -0.436: 54
#sum2 ::23.34 clashscore : 21.57 clashscore B<40
#summary::1885 atoms:927 atoms B<40:212039 potential dots:13250.0 A^2:44 bumps:20 bumps B<40:412.5 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1885:A 31 GLU HA :A 34 LYS 1HD : -0.906: 51
: 1885:A 34 LYS 1HG :A 31 GLU O : -0.433: 53
: 1885:A 34 LYS 2HD :A 92 MET 2HB : -0.401: 64
: 1885:A 93 LYS 1HG :A 97 LEU 3HD2 : -0.833: 73
: 1885:A 38 GLN 2HB :A 57 PHE HE1 : -0.753: 73
: 1885:A 104 LEU 1HD1 :A 25 TRP HH2 : -0.717: 34
: 1885:A 58 PHE CZ :A 55 ARG HA : -0.626: 34
: 1885:A 58 PHE CD1 :A 68 LEU 2HB : -0.583: 72
: 1885:A 94 LEU 3HD2 :A 71 ILE HA : -0.574: 34
: 1885:A 103 GLN HA :A 98 LYS 2HE : -0.544: 31
: 1885:A 50 THR 3HG2 :A 52 ASP H : -0.541: 73
: 1885:A 95 ILE 2HG1 :A 57 PHE HE2 : -0.528: 23
: 1885:A 98 LYS 2HD :A 67 VAL CG1 : -0.525: 31
: 1885:A 71 ILE CG1 :A 98 LYS 1HD : -0.522: 71
: 1885:A 52 ASP O :A 55 ARG 1HG : -0.519: 71
: 1885:A 104 LEU 1HD2 :A 25 TRP CH2 : -0.507: 34
: 1885:A 57 PHE 1HB :A 42 LEU 1HD1 : -0.503: 23
: 1885:A 71 ILE 2HD1 :A 68 LEU HA : -0.498: 42
: 1885:A 104 LEU 1HB :A 103 GLN O : -0.490: 72
: 1885:A 68 LEU HG :A 64 PRO O : -0.480: 74
: 1885:A 71 ILE 3HD1 :A 95 ILE 3HD1 : -0.479: 65
: 1885:A 25 TRP CZ3 :A 97 LEU 2HD2 : -0.474: 73
: 1885:A 25 TRP CZ3 :A 104 LEU 1HD2 : -0.444: 65
: 1885:A 97 LEU 2HD1 :A 98 LYS N : -0.427: 72
: 1885:A 55 ARG HE :A 52 ASP HA : -0.421: 23
: 1885:A 71 ILE 3HD1 :A 95 ILE CD1 : -0.400: 65
: 1885:A 115 GLN HA :A 115 GLN 2HE2 : -0.660: 31
: 1885:A 115 GLN 2HE2 :A 115 GLN CA : -0.411: 31
: 1885:A 87 GLU CG :A 76 ASP HA : -0.641: 51
: 1885:A 87 GLU O :A 90 ILE 2HG2 : -0.559: 30
: 1885:A 66 PRO 2HD :A 65 GLN 1HB : -0.563: 14
: 1885:A 49 ILE H :A 49 ILE 3HD1 : -0.545: 54
: 1885:A 49 ILE 3HD1 :A 49 ILE N : -0.442: 54
: 1885:A 80 ASP OD2 :A 82 ARG 1HB : -0.515: 54
: 1885:A 110 PRO HA :A 113 LYS 1HG : -0.499: 35
: 1885:A 110 PRO HA :A 113 LYS CG : -0.426: 35
: 1885:A 96 LYS O :A 100 GLN 1HG : -0.496: 55
: 1885:A 45 ILE 2HD1 :A 45 ILE H : -0.479: 50
: 1885:A 45 ILE 2HD1 :A 45 ILE N : -0.441: 50
: 1885:A 51 GLY 1HA :A 54 ALA 3HB : -0.451: 45
: 1885:A 44 PRO 2HB :A 39 PHE CE1 : -0.437: 20
: 1885:A 39 PHE 1HB :A 35 HIS O : -0.408: 15
: 1885:A 79 ASN 2HD2 :A 79 ASN HA : -0.405: 75
: 1885:A 63 LEU 1HD2 :A 99 LEU 3HD2 : -0.403: 24
#sum2 ::23.34 clashscore : 20.02 clashscore B<40
#summary::1885 atoms:899 atoms B<40:211904 potential dots:13240.0 A^2:44 bumps:18 bumps B<40:375.3 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1885:A 76 ASP OD2 :A 79 ASN HA : -0.782: 62
: 1885:A 76 ASP HA :A 87 GLU 2HB : -0.613: 72
: 1885:A 112 MET SD :A 93 LYS 1HD : -0.593: 41
: 1885:A 112 MET HA :A 112 MET CE : -0.587: 71
: 1885:A 87 GLU O :A 90 ILE 2HG2 : -0.548: 43
: 1885:A 90 ILE 1HD1 :A 112 MET 2HB : -0.526: 63
: 1885:A 112 MET 2HB :A 90 ILE CD1 : -0.514: 63
: 1885:A 112 MET 1HB :A 109 PRO 1HD : -0.438: 63
: 1885:A 112 MET HA :A 112 MET 3HE : -0.403: 71
: 1885:A 74 LEU 1HD2 :A 106 SER HA : -0.736: 44
: 1885:A 106 SER CA :A 74 LEU 1HD2 : -0.563: 44
: 1885:A 108 LEU 1HD1 :A 74 LEU O : -0.496: 32
: 1885:A 114 GLN O :A 115 GLN 1HG : -0.680: 64
: 1885:A 58 PHE 2HB :A 68 LEU 2HD2 : -0.643: 33
: 1885:A 68 LEU HG :A 64 PRO O : -0.545: 71
: 1885:A 63 LEU 1HB :A 68 LEU CD2 : -0.476: 71
: 1885:A 68 LEU 2HD2 :A 58 PHE CB : -0.455: 33
: 1885:A 96 LYS 2HD :A 99 LEU 2HD1 : -0.612: 71
: 1885:A 96 LYS O :A 100 GLN 1HG : -0.471: 31
: 1885:A 96 LYS 2HD :A 96 LYS HA : -0.414: 73
: 1885:A 42 LEU 1HD2 :A 57 PHE HD2 : -0.594: 62
: 1885:A 42 LEU HG :A 38 GLN O : -0.476: 62
: 1885:A 104 LEU 3HD2 :A 25 TRP HH2 : -0.593: 64
: 1885:A 104 LEU 2HD2 :A 104 LEU HA : -0.441: 64
: 1885:A 32 ARG HA :A 35 HIS CD2 : -0.578: 36
: 1885:A 39 PHE CZ :A 49 ILE 3HG2 : -0.542: 22
: 1885:A 49 ILE H :A 39 PHE HZ : -0.475: 22
: 1885:A 49 ILE 1HG1 :A 39 PHE CZ : -0.451: 14
: 1885:A 39 PHE CE1 :A 49 ILE 3HG2 : -0.432: 44
: 1885:A 80 ASP 2HB :A 78 ASN OD1 : -0.540: 45
: 1885:A 50 THR HA :A 82 ARG HA : -0.535: 74
: 1885:A 82 ARG 1HH2 :A 80 ASP 1HB : -0.478: 45
: 1885:A 82 ARG 2HD :A 81 GLY C : -0.412: 64
: 1885:A 80 ASP OD2 :A 82 ARG 1HB : -0.405: 44
: 1885:A 91 ALA 2HB :A 75 ALA CB : -0.518: 51
: 1885:A 91 ALA 2HB :A 75 ALA 2HB : -0.400: 51
: 1885:A 48 PHE O :A 45 ILE 2HG2 : -0.497: 46
: 1885:A 51 GLY O :A 55 ARG 2HG : -0.488: 34
: 1885:A 65 GLN N :A 66 PRO 1HD : -0.485: 22
: 1885:A 71 ILE 1HG2 :A 95 ILE 1HG1 : -0.463: 24
: 1885:A 84 ASP OD2 :A 86 VAL 2HG1 : -0.462: 2
: 1885:A 102 TYR 1HB :A 97 LEU HG : -0.448: 70
: 1885:A 67 VAL O :A 70 GLN 2HB : -0.443: 43
: 1885:A 98 LYS HA :A 98 LYS NZ : -0.443: 45
: 1885:A 31 GLU 2HB :A 92 MET 1HE : -0.437: 44
: 1885:A 22 LEU 2HB :A 21 SER O : -0.434: 25
#sum2 ::24.40 clashscore : 13.08 clashscore B<40
#summary::1885 atoms:994 atoms B<40:211923 potential dots:13250.0 A^2:46 bumps:13 bumps B<40:432.2 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1885:A 74 LEU 2HD2 :A 108 LEU HG : -0.933: 74
: 1885:A 74 LEU 1HD2 :A 106 SER HA : -0.535: 74
: 1885:A 74 LEU 1HD2 :A 106 SER C : -0.515: 74
: 1885:A 105 PRO O :A 74 LEU 1HD1 : -0.474: 72
: 1885:A 106 SER CA :A 74 LEU 1HD2 : -0.459: 74
: 1885:A 109 PRO 2HD :A 108 LEU HA : -0.432: 73
: 1885:A 105 PRO C :A 107 ALA H : -0.427: 31
: 1885:A 74 LEU 3HD2 :A 74 LEU HA : -0.411: 74
: 1885:A 109 PRO HA :A 110 PRO 2HD : -0.406: 32
: 1885:A 71 ILE 3HD1 :A 95 ILE 3HD1 : -0.795: 53
: 1885:A 71 ILE 1HD1 :A 98 LYS 1HD : -0.638: 54
: 1885:A 98 LYS 2HD :A 67 VAL CG1 : -0.513: 62
: 1885:A 98 LYS 1HD :A 71 ILE CD1 : -0.424: 54
: 1885:A 102 TYR 1HB :A 97 LEU HG : -0.752: 74
: 1885:A 23 ASP H :A 22 LEU HG : -0.722: 52
: 1885:A 58 PHE 2HB :A 68 LEU 2HD2 : -0.718: 12
: 1885:A 63 LEU 1HB :A 68 LEU 1HD2 : -0.613: 21
: 1885:A 59 PHE HA :A 68 LEU 1HD1 : -0.590: 61
: 1885:A 63 LEU 1HB :A 68 LEU CD2 : -0.474: 21
: 1885:A 66 PRO 2HD :A 65 GLN 1HB : -0.470: 65
: 1885:A 65 GLN HA :A 68 LEU 2HD1 : -0.454: 71
: 1885:A 68 LEU HG :A 64 PRO O : -0.454: 31
: 1885:A 64 PRO 2HD :A 63 LEU HA : -0.426: 75
: 1885:A 49 ILE HB :A 53 GLN OE1 : -0.638: 33
: 1885:A 53 GLN 2HG :A 50 THR O : -0.473: 52
: 1885:A 29 VAL H :A 28 THR 2HG2 : -0.576: 51
: 1885:A 76 ASP OD2 :A 79 ASN HA : -0.575: 52
: 1885:A 114 GLN O :A 115 GLN 1HG : -0.567: 63
: 1885:A 116 PRO CD :A 115 GLN 1HB : -0.420: 24
: 1885:A 112 MET CE :A 93 LYS 2HD : -0.530: 61
: 1885:A 112 MET 1HE :A 93 LYS 2HD : -0.410: 61
: 1885:A 87 GLU O :A 90 ILE 2HG2 : -0.529: 33
: 1885:A 87 GLU OE1 :A 84 ASP 2HB : -0.462: 32
: 1885:A 99 LEU 1HD1 :A 61 SER 2HB : -0.485: 74
: 1885:A 85 GLN NE2 :A 85 GLN H : -0.467: 61
: 1885:A 44 PRO 1HB :A 47 GLY H : -0.460: 60
: 1885:A 92 MET SD :A 38 GLN 2HG : -0.452: 42
: 1885:A 91 ALA 2HB :A 75 ALA CB : -0.435: 51
: 1885:A 91 ALA 2HB :A 75 ALA 2HB : -0.404: 51
: 1885:A 31 GLU HA :A 34 LYS 1HB : -0.423: 52
#sum2 ::21.22 clashscore : 10.19 clashscore B<40
#summary::1885 atoms:981 atoms B<40:211777 potential dots:13240.0 A^2:40 bumps:10 bumps B<40:403.1 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1885:A 106 SER HA :A 74 LEU HG : -0.860: 61
: 1885:A 106 SER HA :A 74 LEU CG : -0.705: 61
: 1885:A 74 LEU HG :A 106 SER CA : -0.577: 61
: 1885:A 106 SER HA :A 74 LEU CD2 : -0.507: 43
: 1885:A 81 GLY 1HA :A 72 TRP HZ2 : -0.845: 13
: 1885:A 81 GLY 1HA :A 72 TRP CZ2 : -0.515: 13
: 1885:A 72 TRP HZ2 :A 81 GLY CA : -0.477: 13
: 1885:A 43 LYS 2HE :A 43 LYS HA : -0.774: 11
: 1885:A 43 LYS HA :A 43 LYS CE : -0.428: 11
: 1885:A 58 PHE CZ :A 55 ARG HA : -0.765: 65
: 1885:A 68 LEU HG :A 64 PRO O : -0.570: 31
: 1885:A 58 PHE CD1 :A 68 LEU 2HB : -0.470: 73
: 1885:A 66 PRO 2HD :A 65 GLN 1HB : -0.455: 50
: 1885:A 65 GLN HA :A 68 LEU 2HD1 : -0.429: 71
: 1885:A 68 LEU 2HB :A 58 PHE CE1 : -0.404: 73
: 1885:A 87 GLU 1HG :A 76 ASP HA : -0.711: 63
: 1885:A 76 ASP HA :A 87 GLU CG : -0.490: 63
: 1885:A 17 PRO 2HD :A 16 THR HB : -0.656: 63
: 1885:A 16 THR H :A 17 PRO 1HD : -0.557: 63
: 1885:A 17 PRO CD :A 16 THR H : -0.497: 63
: 1885:A 42 LEU 1HD2 :A 57 PHE HD1 : -0.591: 44
: 1885:A 42 LEU 1HD1 :A 57 PHE CD1 : -0.547: 44
: 1885:A 42 LEU HG :A 38 GLN O : -0.523: 72
: 1885:A 38 GLN 2HB :A 57 PHE HE1 : -0.520: 54
: 1885:A 34 LYS 2HD :A 92 MET SD : -0.514: 22
: 1885:A 92 MET 2HG :A 57 PHE HZ : -0.479: 62
: 1885:A 92 MET 2HG :A 57 PHE CZ : -0.404: 62
: 1885:A 102 TYR CE1 :A 98 LYS 1HE : -0.564: 64
: 1885:A 98 LYS 1HG :A 102 TYR HE1 : -0.510: 64
: 1885:A 98 LYS HA :A 98 LYS NZ : -0.477: 32
: 1885:A 102 TYR CD1 :A 97 LEU 2HB : -0.452: 62
: 1885:A 113 LYS 1HD :A 114 GLN O : -0.562: 73
: 1885:A 39 PHE O :A 44 PRO 2HD : -0.511: 53
: 1885:A 32 ARG HA :A 35 HIS CD2 : -0.485: 74
: 1885:A 85 GLN HA :A 88 PHE 2HB : -0.474: 40
: 1885:A 80 ASP OD2 :A 82 ARG 1HB : -0.471: 63
: 1885:A 45 ILE 2HD1 :A 45 ILE N : -0.461: 33
: 1885:A 110 PRO 2HD :A 109 PRO HA : -0.460: 73
: 1885:A 61 SER 2HB :A 99 LEU 1HD2 : -0.456: 44
: 1885:A 104 LEU HG :A 105 PRO 1HD : -0.428: 52
: 1885:A 25 TRP HE3 :A 112 MET SD : -0.417: 71
: 1885:A 100 GLN 2HG :A 96 LYS O : -0.404: 44
: 1885:A 119 ILE N :A 119 ILE 2HD1 : -0.402: 24
#sum2 ::22.81 clashscore : 10.76 clashscore B<40
#summary::1885 atoms:929 atoms B<40:212137 potential dots:13260.0 A^2:43 bumps:10 bumps B<40:404.3 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1885:A 58 PHE 2HB :A 68 LEU 2HD2 : -1.017: 74
: 1885:A 68 LEU HG :A 64 PRO O : -0.628: 40
: 1885:A 58 PHE HE1 :A 95 ILE 1HD1 : -0.467: 52
: 1885:A 64 PRO C :A 68 LEU HG : -0.426: 33
: 1885:A 68 LEU 2HD2 :A 58 PHE CB : -0.414: 74
: 1885:A 109 PRO 2HD :A 104 LEU 1HD2 : -0.848: 34
: 1885:A 109 PRO 1HD :A 108 LEU 3HD2 : -0.746: 11
: 1885:A 108 LEU 3HD2 :A 109 PRO CD : -0.665: 11
: 1885:A 104 LEU 3HD2 :A 74 LEU 3HD1 : -0.575: 74
: 1885:A 105 PRO O :A 74 LEU 1HD1 : -0.548: 74
: 1885:A 90 ILE 1HD1 :A 108 LEU 1HD2 : -0.539: 35
: 1885:A 104 LEU HG :A 105 PRO 1HD : -0.410: 44
: 1885:A 109 PRO 2HD :A 108 LEU HA : -0.401: 12
: 1885:A 99 LEU 1HD1 :A 61 SER 1HB : -0.839: 11
: 1885:A 94 LEU 3HD2 :A 71 ILE HA : -0.768: 23
: 1885:A 71 ILE 1HD1 :A 98 LYS 1HD : -0.549: 64
: 1885:A 71 ILE CD1 :A 98 LYS 1HD : -0.441: 64
: 1885:A 98 LYS 2HD :A 67 VAL CG1 : -0.422: 64
: 1885:A 67 VAL 1HG1 :A 63 LEU 2HD2 : -0.401: 71
: 1885:A 87 GLU CG :A 76 ASP HA : -0.706: 51
: 1885:A 87 GLU 1HG :A 76 ASP HA : -0.562: 51
: 1885:A 87 GLU 1HG :A 76 ASP CB : -0.448: 23
: 1885:A 76 ASP HA :A 87 GLU 2HG : -0.417: 51
: 1885:A 49 ILE H :A 49 ILE 3HD1 : -0.701: 72
: 1885:A 39 PHE HE1 :A 49 ILE 2HD1 : -0.606: 42
: 1885:A 49 ILE 1HG2 :A 42 LEU 3HD1 : -0.551: 35
: 1885:A 72 TRP CZ2 :A 81 GLY 1HA : -0.652: 63
: 1885:A 81 GLY 1HA :A 72 TRP HZ2 : -0.590: 63
: 1885:A 72 TRP HZ2 :A 81 GLY CA : -0.455: 63
: 1885:A 75 ALA 1HB :A 91 ALA 2HB : -0.604: 53
: 1885:A 112 MET 1HG :A 25 TRP O : -0.572: 42
: 1885:A 65 GLN N :A 66 PRO 1HD : -0.516: 52
: 1885:A 113 LYS 1HD :A 114 GLN O : -0.465: 75
: 1885:A 110 PRO HA :A 113 LYS 2HE : -0.410: 65
: 1885:A 48 PHE CE1 :A 46 SER 2HB : -0.460: 35
: 1885:A 4 HIS O :A 6 HIS HD2 : -0.456: 73
: 1885:A 45 ILE 2HD1 :A 45 ILE H : -0.447: 74
: 1885:A 45 ILE 2HD1 :A 45 ILE N : -0.421: 74
: 1885:A 29 VAL H :A 28 THR 2HG2 : -0.446: 41
: 1885:A 92 MET 3HE :A 89 SER O : -0.429: 32
: 1885:A 17 PRO 2HD :A 16 THR HA : -0.413: 52
: 1885:A 82 ARG 1HH1 :A 82 ARG 2HD : -0.412: 53
: 1885:A 55 ARG 1HH1 :A 55 ARG 2HD : -0.404: 41
#sum2 ::22.81 clashscore : 12.24 clashscore B<40
#summary::1885 atoms:980 atoms B<40:212080 potential dots:13260.0 A^2:43 bumps:12 bumps B<40:364.3 score
Output from PDB validation software
Summary from PDB validation
May. 10, 06:46:47 2013
[ Text modified to reflect that this was run under PSVS - Aneerban Bhattacharya: Dec 2005 ]
The following checks were made on :
-----------------------------------------
CLOSE CONTACTS
==> Distances smaller than 2.2 Angstroms are considered as close contacts
for heavy atoms, 1.6 Angstroms for hydrogens.
Chain Atom Res Seq Chain Atom Res Seq Mol_ID Distance
-------------------------------------------------------------------------
A 2HB PHE 58 - A 1HD2 LEU 68 20 Dist = 1.19
A HD1 PHE 14 - A HE ARG 32 3 Dist = 1.20
A 1HZ LYS 98 - A HA GLN 103 13 Dist = 1.28
A 2HD1 ILE 71 - A 1HG1 ILE 95 13 Dist = 1.32
A 1HD2 LEU 74 - A HG LEU 108 6 Dist = 1.33
A HZ2 TRP 72 - A 1HA GLY 81 19 Dist = 1.35
A 2HD2 LEU 42 - A HD2 PHE 57 13 Dist = 1.35
A 2HB PHE 58 - A 1HD2 LEU 68 10 Dist = 1.36
A HE1 PHE 39 - A 1HG2 ILE 49 14 Dist = 1.36
A HE1 PHE 39 - A 2HG2 ILE 49 15 Dist = 1.36
A HA VAL 29 - A 1HG ARG 32 9 Dist = 1.38
A 2HB PHE 58 - A 1HD2 LEU 68 13 Dist = 1.38
A 3HD1 ILE 90 - A 2HB MET 112 8 Dist = 1.38
A 1HD2 LEU 74 - A HG LEU 108 18 Dist = 1.39
A HH2 TRP 25 - A 1HD1 LEU 104 9 Dist = 1.39
A HZ2 TRP 72 - A 1HA GLY 81 3 Dist = 1.40
A HA GLU 31 - A 1HD LYS 34 16 Dist = 1.41
A 2HB PHE 58 - A 2HD2 LEU 68 12 Dist = 1.44
A 2HB GLN 38 - A HE1 PHE 57 16 Dist = 1.45
A HZ PHE 58 - A 3HE MET 83 13 Dist = 1.45
A HH2 TRP 25 - A 2HD1 LEU 104 4 Dist = 1.45
A 2HD1 LEU 42 - A HD1 PHE 57 7 Dist = 1.46
A 2HD2 LEU 74 - A HG LEU 108 3 Dist = 1.46
A HG LEU 74 - A HA SER 106 19 Dist = 1.47
A 2HG GLU 31 - A 3HZ LYS 93 4 Dist = 1.47
A HH2 TRP 25 - A 1HD1 LEU 104 16 Dist = 1.47
A 2HD LYS 93 - A 1HE MET 112 18 Dist = 1.47
A 2HD1 ILE 71 - A 1HG1 ILE 95 2 Dist = 1.47
A 1HG1 VAL 67 - A 1HE LYS 98 2 Dist = 1.47
A 1HD1 ILE 90 - A 1HD1 LEU 108 7 Dist = 1.49
A HE3 TRP 25 - A 3HE MET 112 4 Dist = 1.49
A 2HB ASP 76 - A 1HG MET 83 10 Dist = 1.49
A 2HB PHE 58 - A 1HD2 LEU 68 3 Dist = 1.49
A 1HD2 LEU 74 - A HG LEU 108 9 Dist = 1.50
A 3HE MET 77 - A 2HG GLU 87 8 Dist = 1.50
A 3HD1 LEU 42 - A 3HD1 ILE 49 1 Dist = 1.51
A 2HD2 LEU 104 - A 2HD PRO 109 20 Dist = 1.51
A 2HG2 THR 28 - A 1HG GLU 31 11 Dist = 1.51
A 2HB SER 61 - A 2HD1 LEU 99 20 Dist = 1.52
A HZ2 TRP 72 - A 1HA GLY 81 6 Dist = 1.52
A 1HG LYS 93 - A 3HD2 LEU 97 16 Dist = 1.52
A 1HD1 ILE 71 - A 3HD1 ILE 95 18 Dist = 1.52
A 2HG1 ILE 71 - A 1HD LYS 98 11 Dist = 1.53
A HA PHE 39 - A 1HD1 LEU 42 1 Dist = 1.53
A 3HE MET 83 - A HD1 PHE 88 8 Dist = 1.53
A HZ PHE 39 - A HA PHE 48 13 Dist = 1.54
A 1HD2 LEU 74 - A HG LEU 108 12 Dist = 1.54
A 1HD2 LEU 74 - A HG LEU 108 2 Dist = 1.54
A HZ PHE 39 - A H ILE 49 17 Dist = 1.54
A 2HG1 VAL 67 - A 1HE LYS 98 10 Dist = 1.55
A HA GLU 31 - A 1HD LYS 34 4 Dist = 1.55
A 3HD2 LEU 74 - A HG LEU 108 13 Dist = 1.55
A 2HE LYS 98 - A HA GLN 103 2 Dist = 1.55
A 3HD1 LEU 42 - A HZ PHE 88 4 Dist = 1.56
A 2HD1 LEU 74 - A 3HD2 LEU 108 10 Dist = 1.56
A OE1 GLU 31 - A 1HZ LYS 93 9 Dist = 1.56
A 2HG1 VAL 67 - A 2HZ LYS 98 3 Dist = 1.56
A OE2 GLU 31 - A 2HZ LYS 93 11 Dist = 1.56
A HZ PHE 39 - A 1HD1 ILE 49 2 Dist = 1.56
A 1HG1 ILE 71 - A 3HD2 LEU 94 3 Dist = 1.56
A 1HB SER 61 - A 3HD1 LEU 99 8 Dist = 1.56
A 3HZ LYS 98 - A O GLN 103 4 Dist = 1.57
A 3HD1 ILE 71 - A 1HG LYS 98 14 Dist = 1.57
A HA ILE 71 - A 3HD2 LEU 94 20 Dist = 1.57
A HZ PHE 58 - A 3HE MET 83 20 Dist = 1.57
A HE1 PHE 39 - A 2HD1 ILE 49 20 Dist = 1.57
A 1HB ASP 23 - A 1HB ALA 26 10 Dist = 1.58
A H THR 50 - A 1HB GLN 53 9 Dist = 1.58
A OE1 GLU 31 - A 2HZ LYS 34 16 Dist = 1.58
A 2HB ASP 23 - A 2HB ALA 26 7 Dist = 1.58
A 3HD1 ILE 90 - A 2HB MET 112 11 Dist = 1.58
A OE2 GLU 31 - A 2HZ LYS 93 15 Dist = 1.58
A 2HD1 LEU 42 - A HD2 PHE 57 2 Dist = 1.59
A 1HD1 ILE 71 - A 2HD1 ILE 95 14 Dist = 1.59
A HA ASP 76 - A 1HG GLU 87 6 Dist = 1.59
A OE2 GLU 31 - A 2HZ LYS 93 16 Dist = 1.59
A HG LEU 74 - A HA SER 106 14 Dist = 1.59
A 2HG MET 83 - A 1HB GLU 87 4 Dist = 1.59
A O GLN 85 - A HG SER 89 6 Dist = 1.59
A 1HB PHE 58 - A 3HD2 LEU 68 2 Dist = 1.59
A 1HD2 LEU 42 - A HD2 PHE 57 17 Dist = 1.59
A HZ2 TRP 72 - A 1HA GLY 81 20 Dist = 1.59
A HA PHE 48 - A 2HE2 GLN 85 5 Dist = 1.59
A 3HD2 LEU 42 - A HD1 PHE 57 19 Dist = 1.60
A 2HG2 ILE 71 - A 3HD1 ILE 95 6 Dist = 1.60
DISTANCES AND ANGLES
We have checked your intra and intermolecular distances and angles with the
procedures currently in place at PDB:
==> Bond and angle checks are performed by first computing the average rms
error for all bonds and angles relative to standard values for nucleotide
units [L. Clowney et al., Geometric Parameters in Nucleic Acids: Nitrogenous
Bases, J.Am.Chem.Soc. 1996, 118, 509-518; A. Gelbin et al., Geometric
Parameters in Nucleic Acids: Sugar and Phosphate Constituents, J.Am.Chem.Soc.
1996, 118, 519-529] and amino acid units [R.A. Engh and R. Huber, Accurate
Bond and Angle Parameters for X-ray protein structure refinement, Acta
Crystallogr. 1991, A47, 392-400]. Any bond or angle which deviates from the
dictionary values by more than six times this computed rms error is
identified as an outlier.
*** Covalent Bond Lengths:
The RMS deviation for covalent bonds relative to the standard
dictionary is 0.004 Angstroms
The following table contains a list of the covalent bonds
greater than 6.0*RMSD.
Deviation Residue Chain Sequence Model AT1 - AT2 Bond Dictionary
Name ID Number Distance Value
------------------------------------------------------------------------
-0.029 GLN A 115 1 C - N 1.300 1.329
0.025 LEU A 104 7 CA - CB 1.555 1.530
-0.030 ASP A 23 8 C - N 1.299 1.329
-0.028 GLN A 115 10 C - N 1.301 1.329
*** Covalent Angle Values:
The RMS deviation for covalent angles relative to the standard
dictionary is 0.6 degrees.
The following table contains a list of the covalent bond angles
greater than 6.0*RMSD.
Deviation Residue Chain Sequence Model AT1 - AT2 - AT3 Bond Dictionary
Name ID Number Angle Value
--------------------------------------------------------------------------------
3.9 HIS A 35 1 CA - CB - CG 117.7 113.8
4.4 HIS A 35 12 CA - CB - CG 118.2 113.8
TORSION ANGLES
The torsion angle distributions have been checked. The postscript file of the
conformation rings showing the torsion angle distributions will be sent in a
separate E-mail message.
CHIRALITY
The chirality has been checked. O1P, O2P, and hydrogen atoms which do not
follow the convention defined in the IUBMB (Liebecq, C. Compendium of
Biochemical Nomenclature and Related Documents, 2nd ed.; Portland Press:
London and Chapel Hill, 1992) and IUPAC nomenclature (J.L. Markley, A. Bax,
Y. Arata, C.W. Hilbers, R. Kaptein, B.D. Sykes, P.E. Wright and K. Wüthrich,
Recommendations for the Presentation of NMR Structures of Proteins and
Nucleic Acids, Pure & Appl. Chem., Vol. 70, pp. 117-142, 1998) have been
standardized. Any other stereochemical violations are listed below.
E/Z NOMENCLATURE
E/Z nomenclature of hydrogens and/or nitrogens on Arg, Asn or Gln residues needs
to be corrected to conform with the standard for E/Z orientation presented in
[J.L. Markley, et al., Recommendations for the Presentation of NMR Structures of
Proteins and Nucleic Acids, Pure & Appl. Chem., 1998, 70, 117-142].
Model Chain Residue Residue Atom Name Original
Name Number Atom Name
----- ----- ------- ------- -------- ---------
1 A GLN 13 1HE2
1 A GLN 13 2HE2
1 A GLN 37 1HE2
1 A GLN 37 2HE2
1 A GLN 38 1HE2
1 A GLN 38 2HE2
1 A GLN 53 1HE2
1 A GLN 53 2HE2
1 A ASN 56 1HD2
1 A ASN 56 2HD2
1 A GLN 60 1HE2
1 A GLN 60 2HE2
1 A GLN 65 1HE2
1 A GLN 65 2HE2
1 A GLN 70 1HE2
1 A GLN 70 2HE2
1 A ASN 78 1HD2
1 A ASN 78 2HD2
1 A ASN 79 1HD2
1 A ASN 79 2HD2
1 A GLN 85 1HE2
1 A GLN 85 2HE2
1 A GLN 100 1HE2
1 A GLN 100 2HE2
1 A GLN 103 1HE2
1 A GLN 103 2HE2
1 A GLN 114 1HE2
1 A GLN 114 2HE2
1 A GLN 115 1HE2
1 A GLN 115 2HE2
2 A GLN 13 1HE2
2 A GLN 13 2HE2
2 A GLN 37 1HE2
2 A GLN 37 2HE2
2 A GLN 38 1HE2
2 A GLN 38 2HE2
2 A GLN 53 1HE2
2 A GLN 53 2HE2
2 A ASN 56 1HD2
2 A ASN 56 2HD2
2 A GLN 60 1HE2
2 A GLN 60 2HE2
2 A GLN 65 1HE2
2 A GLN 65 2HE2
2 A GLN 70 1HE2
2 A GLN 70 2HE2
2 A ASN 78 1HD2
2 A ASN 78 2HD2
2 A ASN 79 1HD2
2 A ASN 79 2HD2
2 A GLN 85 1HE2
2 A GLN 85 2HE2
2 A GLN 100 1HE2
2 A GLN 100 2HE2
2 A GLN 103 1HE2
2 A GLN 103 2HE2
2 A GLN 114 1HE2
2 A GLN 114 2HE2
2 A GLN 115 1HE2
2 A GLN 115 2HE2
3 A GLN 13 1HE2
3 A GLN 13 2HE2
3 A GLN 37 1HE2
3 A GLN 37 2HE2
3 A GLN 38 1HE2
3 A GLN 38 2HE2
3 A GLN 53 1HE2
3 A GLN 53 2HE2
3 A ASN 56 1HD2
3 A ASN 56 2HD2
3 A GLN 60 1HE2
3 A GLN 60 2HE2
3 A GLN 65 1HE2
3 A GLN 65 2HE2
3 A GLN 70 1HE2
3 A GLN 70 2HE2
3 A ASN 78 1HD2
3 A ASN 78 2HD2
3 A ASN 79 1HD2
3 A ASN 79 2HD2
3 A GLN 85 1HE2
3 A GLN 85 2HE2
3 A GLN 100 1HE2
3 A GLN 100 2HE2
3 A GLN 103 1HE2
3 A GLN 103 2HE2
3 A GLN 114 1HE2
3 A GLN 114 2HE2
3 A GLN 115 1HE2
3 A GLN 115 2HE2
4 A GLN 13 1HE2
4 A GLN 13 2HE2
4 A GLN 37 1HE2
4 A GLN 37 2HE2
4 A GLN 38 1HE2
4 A GLN 38 2HE2
4 A GLN 53 1HE2
4 A GLN 53 2HE2
4 A ASN 56 1HD2
4 A ASN 56 2HD2
4 A GLN 60 1HE2
4 A GLN 60 2HE2
4 A GLN 65 1HE2
4 A GLN 65 2HE2
4 A GLN 70 1HE2
4 A GLN 70 2HE2
4 A ASN 78 1HD2
4 A ASN 78 2HD2
4 A ASN 79 1HD2
4 A ASN 79 2HD2
4 A GLN 85 1HE2
4 A GLN 85 2HE2
4 A GLN 100 1HE2
4 A GLN 100 2HE2
4 A GLN 103 1HE2
4 A GLN 103 2HE2
4 A GLN 114 1HE2
4 A GLN 114 2HE2
4 A GLN 115 1HE2
4 A GLN 115 2HE2
5 A GLN 13 1HE2
5 A GLN 13 2HE2
5 A GLN 37 1HE2
5 A GLN 37 2HE2
5 A GLN 38 1HE2
5 A GLN 38 2HE2
5 A GLN 53 1HE2
5 A GLN 53 2HE2
5 A ASN 56 1HD2
5 A ASN 56 2HD2
5 A GLN 60 1HE2
5 A GLN 60 2HE2
5 A GLN 65 1HE2
5 A GLN 65 2HE2
5 A GLN 70 1HE2
5 A GLN 70 2HE2
5 A ASN 78 1HD2
5 A ASN 78 2HD2
5 A ASN 79 1HD2
5 A ASN 79 2HD2
5 A GLN 85 1HE2
5 A GLN 85 2HE2
5 A GLN 100 1HE2
5 A GLN 100 2HE2
5 A GLN 103 1HE2
5 A GLN 103 2HE2
5 A GLN 114 1HE2
5 A GLN 114 2HE2
5 A GLN 115 1HE2
5 A GLN 115 2HE2
6 A GLN 13 1HE2
6 A GLN 13 2HE2
6 A GLN 37 1HE2
6 A GLN 37 2HE2
6 A GLN 38 1HE2
6 A GLN 38 2HE2
6 A GLN 53 1HE2
6 A GLN 53 2HE2
6 A ASN 56 1HD2
6 A ASN 56 2HD2
6 A GLN 60 1HE2
6 A GLN 60 2HE2
6 A GLN 65 1HE2
6 A GLN 65 2HE2
6 A GLN 70 1HE2
6 A GLN 70 2HE2
6 A ASN 78 1HD2
6 A ASN 78 2HD2
6 A ASN 79 1HD2
6 A ASN 79 2HD2
6 A GLN 85 1HE2
6 A GLN 85 2HE2
6 A GLN 100 1HE2
6 A GLN 100 2HE2
6 A GLN 103 1HE2
6 A GLN 103 2HE2
6 A GLN 114 1HE2
6 A GLN 114 2HE2
6 A GLN 115 1HE2
6 A GLN 115 2HE2
7 A GLN 13 1HE2
7 A GLN 13 2HE2
7 A GLN 37 1HE2
7 A GLN 37 2HE2
7 A GLN 38 1HE2
7 A GLN 38 2HE2
7 A GLN 53 1HE2
7 A GLN 53 2HE2
7 A ASN 56 1HD2
7 A ASN 56 2HD2
7 A GLN 60 1HE2
7 A GLN 60 2HE2
7 A GLN 65 1HE2
7 A GLN 65 2HE2
7 A GLN 70 1HE2
7 A GLN 70 2HE2
7 A ASN 78 1HD2
7 A ASN 78 2HD2
7 A ASN 79 1HD2
7 A ASN 79 2HD2
7 A GLN 85 1HE2
7 A GLN 85 2HE2
7 A GLN 100 1HE2
7 A GLN 100 2HE2
7 A GLN 103 1HE2
7 A GLN 103 2HE2
7 A GLN 114 1HE2
7 A GLN 114 2HE2
7 A GLN 115 1HE2
7 A GLN 115 2HE2
8 A GLN 13 1HE2
8 A GLN 13 2HE2
8 A GLN 37 1HE2
8 A GLN 37 2HE2
8 A GLN 38 1HE2
8 A GLN 38 2HE2
8 A GLN 53 1HE2
8 A GLN 53 2HE2
8 A ASN 56 1HD2
8 A ASN 56 2HD2
8 A GLN 60 1HE2
8 A GLN 60 2HE2
8 A GLN 65 1HE2
8 A GLN 65 2HE2
8 A GLN 70 1HE2
8 A GLN 70 2HE2
8 A ASN 78 1HD2
8 A ASN 78 2HD2
8 A ASN 79 1HD2
8 A ASN 79 2HD2
8 A GLN 85 1HE2
8 A GLN 85 2HE2
8 A GLN 100 1HE2
8 A GLN 100 2HE2
8 A GLN 103 1HE2
8 A GLN 103 2HE2
8 A GLN 114 1HE2
8 A GLN 114 2HE2
8 A GLN 115 1HE2
8 A GLN 115 2HE2
9 A GLN 13 1HE2
9 A GLN 13 2HE2
9 A GLN 37 1HE2
9 A GLN 37 2HE2
9 A GLN 38 1HE2
9 A GLN 38 2HE2
9 A GLN 53 1HE2
9 A GLN 53 2HE2
9 A ASN 56 1HD2
9 A ASN 56 2HD2
9 A GLN 60 1HE2
9 A GLN 60 2HE2
9 A GLN 65 1HE2
9 A GLN 65 2HE2
9 A GLN 70 1HE2
9 A GLN 70 2HE2
9 A ASN 78 1HD2
9 A ASN 78 2HD2
9 A ASN 79 1HD2
9 A ASN 79 2HD2
9 A GLN 85 1HE2
9 A GLN 85 2HE2
9 A GLN 100 1HE2
9 A GLN 100 2HE2
9 A GLN 103 1HE2
9 A GLN 103 2HE2
9 A GLN 114 1HE2
9 A GLN 114 2HE2
9 A GLN 115 1HE2
9 A GLN 115 2HE2
10 A GLN 13 1HE2
10 A GLN 13 2HE2
10 A GLN 37 1HE2
10 A GLN 37 2HE2
10 A GLN 38 1HE2
10 A GLN 38 2HE2
10 A GLN 53 1HE2
10 A GLN 53 2HE2
10 A ASN 56 1HD2
10 A ASN 56 2HD2
10 A GLN 60 1HE2
10 A GLN 60 2HE2
10 A GLN 65 1HE2
10 A GLN 65 2HE2
10 A GLN 70 1HE2
10 A GLN 70 2HE2
10 A ASN 78 1HD2
10 A ASN 78 2HD2
10 A ASN 79 1HD2
10 A ASN 79 2HD2
10 A GLN 85 1HE2
10 A GLN 85 2HE2
10 A GLN 100 1HE2
10 A GLN 100 2HE2
10 A GLN 103 1HE2
10 A GLN 103 2HE2
10 A GLN 114 1HE2
10 A GLN 114 2HE2
10 A GLN 115 1HE2
10 A GLN 115 2HE2
11 A GLN 13 1HE2
11 A GLN 13 2HE2
11 A GLN 37 1HE2
11 A GLN 37 2HE2
11 A GLN 38 1HE2
11 A GLN 38 2HE2
11 A GLN 53 1HE2
11 A GLN 53 2HE2
11 A ASN 56 1HD2
11 A ASN 56 2HD2
11 A GLN 60 1HE2
11 A GLN 60 2HE2
11 A GLN 65 1HE2
11 A GLN 65 2HE2
11 A GLN 70 1HE2
11 A GLN 70 2HE2
11 A ASN 78 1HD2
11 A ASN 78 2HD2
11 A ASN 79 1HD2
11 A ASN 79 2HD2
11 A GLN 85 1HE2
11 A GLN 85 2HE2
11 A GLN 100 1HE2
11 A GLN 100 2HE2
11 A GLN 103 1HE2
11 A GLN 103 2HE2
11 A GLN 114 1HE2
11 A GLN 114 2HE2
11 A GLN 115 1HE2
11 A GLN 115 2HE2
12 A GLN 13 1HE2
12 A GLN 13 2HE2
12 A GLN 37 1HE2
12 A GLN 37 2HE2
12 A GLN 38 1HE2
12 A GLN 38 2HE2
12 A GLN 53 1HE2
12 A GLN 53 2HE2
12 A ASN 56 1HD2
12 A ASN 56 2HD2
12 A GLN 60 1HE2
12 A GLN 60 2HE2
12 A GLN 65 1HE2
12 A GLN 65 2HE2
12 A GLN 70 1HE2
12 A GLN 70 2HE2
12 A ASN 78 1HD2
12 A ASN 78 2HD2
12 A ASN 79 1HD2
12 A ASN 79 2HD2
12 A GLN 85 1HE2
12 A GLN 85 2HE2
12 A GLN 100 1HE2
12 A GLN 100 2HE2
12 A GLN 103 1HE2
12 A GLN 103 2HE2
12 A GLN 114 1HE2
12 A GLN 114 2HE2
12 A GLN 115 1HE2
12 A GLN 115 2HE2
13 A GLN 13 1HE2
13 A GLN 13 2HE2
13 A GLN 37 1HE2
13 A GLN 37 2HE2
13 A GLN 38 1HE2
13 A GLN 38 2HE2
13 A GLN 53 1HE2
13 A GLN 53 2HE2
13 A ASN 56 1HD2
13 A ASN 56 2HD2
13 A GLN 60 1HE2
13 A GLN 60 2HE2
13 A GLN 65 1HE2
13 A GLN 65 2HE2
13 A GLN 70 1HE2
13 A GLN 70 2HE2
13 A ASN 78 1HD2
13 A ASN 78 2HD2
13 A ASN 79 1HD2
13 A ASN 79 2HD2
13 A GLN 85 1HE2
13 A GLN 85 2HE2
13 A GLN 100 1HE2
13 A GLN 100 2HE2
13 A GLN 103 1HE2
13 A GLN 103 2HE2
13 A GLN 114 1HE2
13 A GLN 114 2HE2
13 A GLN 115 1HE2
13 A GLN 115 2HE2
14 A GLN 13 1HE2
14 A GLN 13 2HE2
14 A GLN 37 1HE2
14 A GLN 37 2HE2
14 A GLN 38 1HE2
14 A GLN 38 2HE2
14 A GLN 53 1HE2
14 A GLN 53 2HE2
14 A ASN 56 1HD2
14 A ASN 56 2HD2
14 A GLN 60 1HE2
14 A GLN 60 2HE2
14 A GLN 65 1HE2
14 A GLN 65 2HE2
14 A GLN 70 1HE2
14 A GLN 70 2HE2
14 A ASN 78 1HD2
14 A ASN 78 2HD2
14 A ASN 79 1HD2
14 A ASN 79 2HD2
14 A GLN 85 1HE2
14 A GLN 85 2HE2
14 A GLN 100 1HE2
14 A GLN 100 2HE2
14 A GLN 103 1HE2
14 A GLN 103 2HE2
14 A GLN 114 1HE2
14 A GLN 114 2HE2
14 A GLN 115 1HE2
14 A GLN 115 2HE2
15 A GLN 13 1HE2
15 A GLN 13 2HE2
15 A GLN 37 1HE2
15 A GLN 37 2HE2
15 A GLN 38 1HE2
15 A GLN 38 2HE2
15 A GLN 53 1HE2
15 A GLN 53 2HE2
15 A ASN 56 1HD2
15 A ASN 56 2HD2
15 A GLN 60 1HE2
15 A GLN 60 2HE2
15 A GLN 65 1HE2
15 A GLN 65 2HE2
15 A GLN 70 1HE2
15 A GLN 70 2HE2
15 A ASN 78 1HD2
15 A ASN 78 2HD2
15 A ASN 79 1HD2
15 A ASN 79 2HD2
15 A GLN 85 1HE2
15 A GLN 85 2HE2
15 A GLN 100 1HE2
15 A GLN 100 2HE2
15 A GLN 103 1HE2
15 A GLN 103 2HE2
15 A GLN 114 1HE2
15 A GLN 114 2HE2
15 A GLN 115 1HE2
15 A GLN 115 2HE2
16 A GLN 13 1HE2
16 A GLN 13 2HE2
16 A GLN 37 1HE2
16 A GLN 37 2HE2
16 A GLN 38 1HE2
16 A GLN 38 2HE2
16 A GLN 53 1HE2
16 A GLN 53 2HE2
16 A ASN 56 1HD2
16 A ASN 56 2HD2
16 A GLN 60 1HE2
16 A GLN 60 2HE2
16 A GLN 65 1HE2
16 A GLN 65 2HE2
16 A GLN 70 1HE2
16 A GLN 70 2HE2
16 A ASN 78 1HD2
16 A ASN 78 2HD2
16 A ASN 79 1HD2
16 A ASN 79 2HD2
16 A GLN 85 1HE2
16 A GLN 85 2HE2
16 A GLN 100 1HE2
16 A GLN 100 2HE2
16 A GLN 103 1HE2
16 A GLN 103 2HE2
16 A GLN 114 1HE2
16 A GLN 114 2HE2
16 A GLN 115 1HE2
16 A GLN 115 2HE2
17 A GLN 13 1HE2
17 A GLN 13 2HE2
17 A GLN 37 1HE2
17 A GLN 37 2HE2
17 A GLN 38 1HE2
17 A GLN 38 2HE2
17 A GLN 53 1HE2
17 A GLN 53 2HE2
17 A ASN 56 1HD2
17 A ASN 56 2HD2
17 A GLN 60 1HE2
17 A GLN 60 2HE2
17 A GLN 65 1HE2
17 A GLN 65 2HE2
17 A GLN 70 1HE2
17 A GLN 70 2HE2
17 A ASN 78 1HD2
17 A ASN 78 2HD2
17 A ASN 79 1HD2
17 A ASN 79 2HD2
17 A GLN 85 1HE2
17 A GLN 85 2HE2
17 A GLN 100 1HE2
17 A GLN 100 2HE2
17 A GLN 103 1HE2
17 A GLN 103 2HE2
17 A GLN 114 1HE2
17 A GLN 114 2HE2
17 A GLN 115 1HE2
17 A GLN 115 2HE2
18 A GLN 13 1HE2
18 A GLN 13 2HE2
18 A GLN 37 1HE2
18 A GLN 37 2HE2
18 A GLN 38 1HE2
18 A GLN 38 2HE2
18 A GLN 53 1HE2
18 A GLN 53 2HE2
18 A ASN 56 1HD2
18 A ASN 56 2HD2
18 A GLN 60 1HE2
18 A GLN 60 2HE2
18 A GLN 65 1HE2
18 A GLN 65 2HE2
18 A GLN 70 1HE2
18 A GLN 70 2HE2
18 A ASN 78 1HD2
18 A ASN 78 2HD2
18 A ASN 79 1HD2
18 A ASN 79 2HD2
18 A GLN 85 1HE2
18 A GLN 85 2HE2
18 A GLN 100 1HE2
18 A GLN 100 2HE2
18 A GLN 103 1HE2
18 A GLN 103 2HE2
18 A GLN 114 1HE2
18 A GLN 114 2HE2
18 A GLN 115 1HE2
18 A GLN 115 2HE2
19 A GLN 13 1HE2
19 A GLN 13 2HE2
19 A GLN 37 1HE2
19 A GLN 37 2HE2
19 A GLN 38 1HE2
19 A GLN 38 2HE2
19 A GLN 53 1HE2
19 A GLN 53 2HE2
19 A ASN 56 1HD2
19 A ASN 56 2HD2
19 A GLN 60 1HE2
19 A GLN 60 2HE2
19 A GLN 65 1HE2
19 A GLN 65 2HE2
19 A GLN 70 1HE2
19 A GLN 70 2HE2
19 A ASN 78 1HD2
19 A ASN 78 2HD2
19 A ASN 79 1HD2
19 A ASN 79 2HD2
19 A GLN 85 1HE2
19 A GLN 85 2HE2
19 A GLN 100 1HE2
19 A GLN 100 2HE2
19 A GLN 103 1HE2
19 A GLN 103 2HE2
19 A GLN 114 1HE2
19 A GLN 114 2HE2
19 A GLN 115 1HE2
19 A GLN 115 2HE2
20 A GLN 13 1HE2
20 A GLN 13 2HE2
20 A GLN 37 1HE2
20 A GLN 37 2HE2
20 A GLN 38 1HE2
20 A GLN 38 2HE2
20 A GLN 53 1HE2
20 A GLN 53 2HE2
20 A ASN 56 1HD2
20 A ASN 56 2HD2
20 A GLN 60 1HE2
20 A GLN 60 2HE2
20 A GLN 65 1HE2
20 A GLN 65 2HE2
20 A GLN 70 1HE2
20 A GLN 70 2HE2
20 A ASN 78 1HD2
20 A ASN 78 2HD2
20 A ASN 79 1HD2
20 A ASN 79 2HD2
20 A GLN 85 1HE2
20 A GLN 85 2HE2
20 A GLN 100 1HE2
20 A GLN 100 2HE2
20 A GLN 103 1HE2
20 A GLN 103 2HE2
20 A GLN 114 1HE2
20 A GLN 114 2HE2
20 A GLN 115 1HE2
20 A GLN 115 2HE2
OTHER IMPORTANT ISSUES
==> The following residues are missing:
(Note: The SEQ number starts from 1 for each chain according to SEQRES
sequence record.)
RES MOD#C SEQ
MET( 1 A-120 )
GLY( 1 A-119 )
HIS( 1 A-118 )
HIS( 1 A-117 )
HIS( 1 A-116 )
HIS( 1 A-115 )
HIS( 1 A-114 )
HIS( 1 A-113 )
SER( 1 A-112 )
HIS( 1 A-111 )
MET( 1 A-110 )
ALA( 1 A-109 )
GLN( 1 A-108 )
PHE( 1 A-107 )
PRO( 1 A-106 )
THR( 1 A-105 )
PRO( 1 A-104 )
PHE( 1 A-103 )
GLY( 1 A-102 )
GLY( 1 A-101 )
SER( 1 A-100 )
LEU( 1 A -99 )
ASP( 1 A -98 )
THR( 1 A -97 )
TRP( 1 A -96 )
ALA( 1 A -95 )
ILE( 1 A -94 )
THR( 1 A -93 )
VAL( 1 A -92 )
GLU( 1 A -91 )
GLU( 1 A -90 )
ARG( 1 A -89 )
ALA( 1 A -88 )
LYS( 1 A -87 )
HIS( 1 A -86 )
ASP( 1 A -85 )
GLN( 1 A -84 )
GLN( 1 A -83 )
PHE( 1 A -82 )
HIS( 1 A -81 )
SER( 1 A -80 )
LEU( 1 A -79 )
LYS( 1 A -78 )
PRO( 1 A -77 )
ILE( 1 A -76 )
SER( 1 A -75 )
GLY( 1 A -74 )
PHE( 1 A -73 )
ILE( 1 A -72 )
THR( 1 A -71 )
GLY( 1 A -70 )
ASP( 1 A -69 )
GLN( 1 A -68 )
ALA( 1 A -67 )
ARG( 1 A -66 )
ASN( 1 A -65 )
PHE( 1 A -64 )
PHE( 1 A -63 )
PHE( 1 A -62 )
GLN( 1 A -61 )
SER( 1 A -60 )
GLY( 1 A -59 )
LEU( 1 A -58 )
PRO( 1 A -57 )
GLN( 1 A -56 )
PRO( 1 A -55 )
VAL( 1 A -54 )
LEU( 1 A -53 )
ALA( 1 A -52 )
GLN( 1 A -51 )
ILE( 1 A -50 )
TRP( 1 A -49 )
ALA( 1 A -48 )
LEU( 1 A -47 )
ALA( 1 A -46 )
ASP( 1 A -45 )
MET( 1 A -44 )
ASN( 1 A -43 )
ASN( 1 A -42 )
ASP( 1 A -41 )
GLY( 1 A -40 )
ARG( 1 A -39 )
MET( 1 A -38 )
ASP( 1 A -37 )
GLN( 1 A -36 )
VAL( 1 A -35 )
GLU( 1 A -34 )
PHE( 1 A -33 )
SER( 1 A -32 )
ILE( 1 A -31 )
ALA( 1 A -30 )
MET( 1 A -29 )
LYS( 1 A -28 )
LEU( 1 A -27 )
ILE( 1 A -26 )
LYS( 1 A -25 )
LEU( 1 A -24 )
LYS( 1 A -23 )
LEU( 1 A -22 )
GLN( 1 A -21 )
GLY( 1 A -20 )
TYR( 1 A -19 )
GLN( 1 A -18 )
LEU( 1 A -17 )
PRO( 1 A -16 )
SER( 1 A -15 )
ALA( 1 A -14 )
LEU( 1 A -13 )
PRO( 1 A -12 )
PRO( 1 A -11 )
VAL( 1 A -10 )
MET( 1 A -9 )
LYS( 1 A -8 )
GLN( 1 A -7 )
GLN( 1 A -6 )
PRO( 1 A -5 )
VAL( 1 A -4 )
ALA( 1 A -3 )
ILE( 1 A -2 )
SER( 1 A -1 )
SER( 1 A 0 )
MET( 2 A-120 )
GLY( 2 A-119 )
HIS( 2 A-118 )
HIS( 2 A-117 )
HIS( 2 A-116 )
HIS( 2 A-115 )
HIS( 2 A-114 )
HIS( 2 A-113 )
SER( 2 A-112 )
HIS( 2 A-111 )
MET( 2 A-110 )
ALA( 2 A-109 )
GLN( 2 A-108 )
PHE( 2 A-107 )
PRO( 2 A-106 )
THR( 2 A-105 )
PRO( 2 A-104 )
PHE( 2 A-103 )
GLY( 2 A-102 )
GLY( 2 A-101 )
SER( 2 A-100 )
LEU( 2 A -99 )
ASP( 2 A -98 )
THR( 2 A -97 )
TRP( 2 A -96 )
ALA( 2 A -95 )
ILE( 2 A -94 )
THR( 2 A -93 )
VAL( 2 A -92 )
GLU( 2 A -91 )
GLU( 2 A -90 )
ARG( 2 A -89 )
ALA( 2 A -88 )
LYS( 2 A -87 )
HIS( 2 A -86 )
ASP( 2 A -85 )
GLN( 2 A -84 )
GLN( 2 A -83 )
PHE( 2 A -82 )
HIS( 2 A -81 )
SER( 2 A -80 )
LEU( 2 A -79 )
LYS( 2 A -78 )
PRO( 2 A -77 )
ILE( 2 A -76 )
SER( 2 A -75 )
GLY( 2 A -74 )
PHE( 2 A -73 )
ILE( 2 A -72 )
THR( 2 A -71 )
GLY( 2 A -70 )
ASP( 2 A -69 )
GLN( 2 A -68 )
ALA( 2 A -67 )
ARG( 2 A -66 )
ASN( 2 A -65 )
PHE( 2 A -64 )
PHE( 2 A -63 )
PHE( 2 A -62 )
GLN( 2 A -61 )
SER( 2 A -60 )
GLY( 2 A -59 )
LEU( 2 A -58 )
PRO( 2 A -57 )
GLN( 2 A -56 )
PRO( 2 A -55 )
VAL( 2 A -54 )
LEU( 2 A -53 )
ALA( 2 A -52 )
GLN( 2 A -51 )
ILE( 2 A -50 )
TRP( 2 A -49 )
ALA( 2 A -48 )
LEU( 2 A -47 )
ALA( 2 A -46 )
ASP( 2 A -45 )
MET( 2 A -44 )
ASN( 2 A -43 )
ASN( 2 A -42 )
ASP( 2 A -41 )
GLY( 2 A -40 )
ARG( 2 A -39 )
MET( 2 A -38 )
ASP( 2 A -37 )
GLN( 2 A -36 )
VAL( 2 A -35 )
GLU( 2 A -34 )
PHE( 2 A -33 )
SER( 2 A -32 )
ILE( 2 A -31 )
ALA( 2 A -30 )
MET( 2 A -29 )
LYS( 2 A -28 )
LEU( 2 A -27 )
ILE( 2 A -26 )
LYS( 2 A -25 )
LEU( 2 A -24 )
LYS( 2 A -23 )
LEU( 2 A -22 )
GLN( 2 A -21 )
GLY( 2 A -20 )
TYR( 2 A -19 )
GLN( 2 A -18 )
LEU( 2 A -17 )
PRO( 2 A -16 )
SER( 2 A -15 )
ALA( 2 A -14 )
LEU( 2 A -13 )
PRO( 2 A -12 )
PRO( 2 A -11 )
VAL( 2 A -10 )
MET( 2 A -9 )
LYS( 2 A -8 )
GLN( 2 A -7 )
GLN( 2 A -6 )
PRO( 2 A -5 )
VAL( 2 A -4 )
ALA( 2 A -3 )
ILE( 2 A -2 )
SER( 2 A -1 )
SER( 2 A 0 )
MET( 3 A-120 )
GLY( 3 A-119 )
HIS( 3 A-118 )
HIS( 3 A-117 )
HIS( 3 A-116 )
HIS( 3 A-115 )
HIS( 3 A-114 )
HIS( 3 A-113 )
SER( 3 A-112 )
HIS( 3 A-111 )
MET( 3 A-110 )
ALA( 3 A-109 )
GLN( 3 A-108 )
PHE( 3 A-107 )
PRO( 3 A-106 )
THR( 3 A-105 )
PRO( 3 A-104 )
PHE( 3 A-103 )
GLY( 3 A-102 )
GLY( 3 A-101 )
SER( 3 A-100 )
LEU( 3 A -99 )
ASP( 3 A -98 )
THR( 3 A -97 )
TRP( 3 A -96 )
ALA( 3 A -95 )
ILE( 3 A -94 )
THR( 3 A -93 )
VAL( 3 A -92 )
GLU( 3 A -91 )
GLU( 3 A -90 )
ARG( 3 A -89 )
ALA( 3 A -88 )
LYS( 3 A -87 )
HIS( 3 A -86 )
ASP( 3 A -85 )
GLN( 3 A -84 )
GLN( 3 A -83 )
PHE( 3 A -82 )
HIS( 3 A -81 )
SER( 3 A -80 )
LEU( 3 A -79 )
LYS( 3 A -78 )
PRO( 3 A -77 )
ILE( 3 A -76 )
SER( 3 A -75 )
GLY( 3 A -74 )
PHE( 3 A -73 )
ILE( 3 A -72 )
THR( 3 A -71 )
GLY( 3 A -70 )
ASP( 3 A -69 )
GLN( 3 A -68 )
ALA( 3 A -67 )
ARG( 3 A -66 )
ASN( 3 A -65 )
PHE( 3 A -64 )
PHE( 3 A -63 )
PHE( 3 A -62 )
GLN( 3 A -61 )
SER( 3 A -60 )
GLY( 3 A -59 )
LEU( 3 A -58 )
PRO( 3 A -57 )
GLN( 3 A -56 )
PRO( 3 A -55 )
VAL( 3 A -54 )
LEU( 3 A -53 )
ALA( 3 A -52 )
GLN( 3 A -51 )
ILE( 3 A -50 )
TRP( 3 A -49 )
ALA( 3 A -48 )
LEU( 3 A -47 )
ALA( 3 A -46 )
ASP( 3 A -45 )
MET( 3 A -44 )
ASN( 3 A -43 )
ASN( 3 A -42 )
ASP( 3 A -41 )
GLY( 3 A -40 )
ARG( 3 A -39 )
MET( 3 A -38 )
ASP( 3 A -37 )
GLN( 3 A -36 )
VAL( 3 A -35 )
GLU( 3 A -34 )
PHE( 3 A -33 )
SER( 3 A -32 )
ILE( 3 A -31 )
ALA( 3 A -30 )
MET( 3 A -29 )
LYS( 3 A -28 )
LEU( 3 A -27 )
ILE( 3 A -26 )
LYS( 3 A -25 )
LEU( 3 A -24 )
LYS( 3 A -23 )
LEU( 3 A -22 )
GLN( 3 A -21 )
GLY( 3 A -20 )
TYR( 3 A -19 )
GLN( 3 A -18 )
LEU( 3 A -17 )
PRO( 3 A -16 )
SER( 3 A -15 )
ALA( 3 A -14 )
LEU( 3 A -13 )
PRO( 3 A -12 )
PRO( 3 A -11 )
VAL( 3 A -10 )
MET( 3 A -9 )
LYS( 3 A -8 )
GLN( 3 A -7 )
GLN( 3 A -6 )
PRO( 3 A -5 )
VAL( 3 A -4 )
ALA( 3 A -3 )
ILE( 3 A -2 )
SER( 3 A -1 )
SER( 3 A 0 )
MET( 4 A-120 )
GLY( 4 A-119 )
HIS( 4 A-118 )
HIS( 4 A-117 )
HIS( 4 A-116 )
HIS( 4 A-115 )
HIS( 4 A-114 )
HIS( 4 A-113 )
SER( 4 A-112 )
HIS( 4 A-111 )
MET( 4 A-110 )
ALA( 4 A-109 )
GLN( 4 A-108 )
PHE( 4 A-107 )
PRO( 4 A-106 )
THR( 4 A-105 )
PRO( 4 A-104 )
PHE( 4 A-103 )
GLY( 4 A-102 )
GLY( 4 A-101 )
SER( 4 A-100 )
LEU( 4 A -99 )
ASP( 4 A -98 )
THR( 4 A -97 )
TRP( 4 A -96 )
ALA( 4 A -95 )
ILE( 4 A -94 )
THR( 4 A -93 )
VAL( 4 A -92 )
GLU( 4 A -91 )
GLU( 4 A -90 )
ARG( 4 A -89 )
ALA( 4 A -88 )
LYS( 4 A -87 )
HIS( 4 A -86 )
ASP( 4 A -85 )
GLN( 4 A -84 )
GLN( 4 A -83 )
PHE( 4 A -82 )
HIS( 4 A -81 )
SER( 4 A -80 )
LEU( 4 A -79 )
LYS( 4 A -78 )
PRO( 4 A -77 )
ILE( 4 A -76 )
SER( 4 A -75 )
GLY( 4 A -74 )
PHE( 4 A -73 )
ILE( 4 A -72 )
THR( 4 A -71 )
GLY( 4 A -70 )
ASP( 4 A -69 )
GLN( 4 A -68 )
ALA( 4 A -67 )
ARG( 4 A -66 )
ASN( 4 A -65 )
PHE( 4 A -64 )
PHE( 4 A -63 )
PHE( 4 A -62 )
GLN( 4 A -61 )
SER( 4 A -60 )
GLY( 4 A -59 )
LEU( 4 A -58 )
PRO( 4 A -57 )
GLN( 4 A -56 )
PRO( 4 A -55 )
VAL( 4 A -54 )
LEU( 4 A -53 )
ALA( 4 A -52 )
GLN( 4 A -51 )
ILE( 4 A -50 )
TRP( 4 A -49 )
ALA( 4 A -48 )
LEU( 4 A -47 )
ALA( 4 A -46 )
ASP( 4 A -45 )
MET( 4 A -44 )
ASN( 4 A -43 )
ASN( 4 A -42 )
ASP( 4 A -41 )
GLY( 4 A -40 )
ARG( 4 A -39 )
MET( 4 A -38 )
ASP( 4 A -37 )
GLN( 4 A -36 )
VAL( 4 A -35 )
GLU( 4 A -34 )
PHE( 4 A -33 )
SER( 4 A -32 )
ILE( 4 A -31 )
ALA( 4 A -30 )
MET( 4 A -29 )
LYS( 4 A -28 )
LEU( 4 A -27 )
ILE( 4 A -26 )
LYS( 4 A -25 )
LEU( 4 A -24 )
LYS( 4 A -23 )
LEU( 4 A -22 )
GLN( 4 A -21 )
GLY( 4 A -20 )
TYR( 4 A -19 )
GLN( 4 A -18 )
LEU( 4 A -17 )
PRO( 4 A -16 )
SER( 4 A -15 )
ALA( 4 A -14 )
LEU( 4 A -13 )
PRO( 4 A -12 )
PRO( 4 A -11 )
VAL( 4 A -10 )
MET( 4 A -9 )
LYS( 4 A -8 )
GLN( 4 A -7 )
GLN( 4 A -6 )
PRO( 4 A -5 )
VAL( 4 A -4 )
ALA( 4 A -3 )
ILE( 4 A -2 )
SER( 4 A -1 )
SER( 4 A 0 )
MET( 5 A-120 )
GLY( 5 A-119 )
HIS( 5 A-118 )
HIS( 5 A-117 )
HIS( 5 A-116 )
HIS( 5 A-115 )
HIS( 5 A-114 )
HIS( 5 A-113 )
SER( 5 A-112 )
HIS( 5 A-111 )
MET( 5 A-110 )
ALA( 5 A-109 )
GLN( 5 A-108 )
PHE( 5 A-107 )
PRO( 5 A-106 )
THR( 5 A-105 )
PRO( 5 A-104 )
PHE( 5 A-103 )
GLY( 5 A-102 )
GLY( 5 A-101 )
SER( 5 A-100 )
LEU( 5 A -99 )
ASP( 5 A -98 )
THR( 5 A -97 )
TRP( 5 A -96 )
ALA( 5 A -95 )
ILE( 5 A -94 )
THR( 5 A -93 )
VAL( 5 A -92 )
GLU( 5 A -91 )
GLU( 5 A -90 )
ARG( 5 A -89 )
ALA( 5 A -88 )
LYS( 5 A -87 )
HIS( 5 A -86 )
ASP( 5 A -85 )
GLN( 5 A -84 )
GLN( 5 A -83 )
PHE( 5 A -82 )
HIS( 5 A -81 )
SER( 5 A -80 )
LEU( 5 A -79 )
LYS( 5 A -78 )
PRO( 5 A -77 )
ILE( 5 A -76 )
SER( 5 A -75 )
GLY( 5 A -74 )
PHE( 5 A -73 )
ILE( 5 A -72 )
THR( 5 A -71 )
GLY( 5 A -70 )
ASP( 5 A -69 )
GLN( 5 A -68 )
ALA( 5 A -67 )
ARG( 5 A -66 )
ASN( 5 A -65 )
PHE( 5 A -64 )
PHE( 5 A -63 )
PHE( 5 A -62 )
GLN( 5 A -61 )
SER( 5 A -60 )
GLY( 5 A -59 )
LEU( 5 A -58 )
PRO( 5 A -57 )
GLN( 5 A -56 )
PRO( 5 A -55 )
VAL( 5 A -54 )
LEU( 5 A -53 )
ALA( 5 A -52 )
GLN( 5 A -51 )
ILE( 5 A -50 )
TRP( 5 A -49 )
ALA( 5 A -48 )
LEU( 5 A -47 )
ALA( 5 A -46 )
ASP( 5 A -45 )
MET( 5 A -44 )
ASN( 5 A -43 )
ASN( 5 A -42 )
ASP( 5 A -41 )
GLY( 5 A -40 )
ARG( 5 A -39 )
MET( 5 A -38 )
ASP( 5 A -37 )
GLN( 5 A -36 )
VAL( 5 A -35 )
GLU( 5 A -34 )
PHE( 5 A -33 )
SER( 5 A -32 )
ILE( 5 A -31 )
ALA( 5 A -30 )
MET( 5 A -29 )
LYS( 5 A -28 )
LEU( 5 A -27 )
ILE( 5 A -26 )
LYS( 5 A -25 )
LEU( 5 A -24 )
LYS( 5 A -23 )
LEU( 5 A -22 )
GLN( 5 A -21 )
GLY( 5 A -20 )
TYR( 5 A -19 )
GLN( 5 A -18 )
LEU( 5 A -17 )
PRO( 5 A -16 )
SER( 5 A -15 )
ALA( 5 A -14 )
LEU( 5 A -13 )
PRO( 5 A -12 )
PRO( 5 A -11 )
VAL( 5 A -10 )
MET( 5 A -9 )
LYS( 5 A -8 )
GLN( 5 A -7 )
GLN( 5 A -6 )
PRO( 5 A -5 )
VAL( 5 A -4 )
ALA( 5 A -3 )
ILE( 5 A -2 )
SER( 5 A -1 )
SER( 5 A 0 )
MET( 6 A-120 )
GLY( 6 A-119 )
HIS( 6 A-118 )
HIS( 6 A-117 )
HIS( 6 A-116 )
HIS( 6 A-115 )
HIS( 6 A-114 )
HIS( 6 A-113 )
SER( 6 A-112 )
HIS( 6 A-111 )
MET( 6 A-110 )
ALA( 6 A-109 )
GLN( 6 A-108 )
PHE( 6 A-107 )
PRO( 6 A-106 )
THR( 6 A-105 )
PRO( 6 A-104 )
PHE( 6 A-103 )
GLY( 6 A-102 )
GLY( 6 A-101 )
SER( 6 A-100 )
LEU( 6 A -99 )
ASP( 6 A -98 )
THR( 6 A -97 )
TRP( 6 A -96 )
ALA( 6 A -95 )
ILE( 6 A -94 )
THR( 6 A -93 )
VAL( 6 A -92 )
GLU( 6 A -91 )
GLU( 6 A -90 )
ARG( 6 A -89 )
ALA( 6 A -88 )
LYS( 6 A -87 )
HIS( 6 A -86 )
ASP( 6 A -85 )
GLN( 6 A -84 )
GLN( 6 A -83 )
PHE( 6 A -82 )
HIS( 6 A -81 )
SER( 6 A -80 )
LEU( 6 A -79 )
LYS( 6 A -78 )
PRO( 6 A -77 )
ILE( 6 A -76 )
SER( 6 A -75 )
GLY( 6 A -74 )
PHE( 6 A -73 )
ILE( 6 A -72 )
THR( 6 A -71 )
GLY( 6 A -70 )
ASP( 6 A -69 )
GLN( 6 A -68 )
ALA( 6 A -67 )
ARG( 6 A -66 )
ASN( 6 A -65 )
PHE( 6 A -64 )
PHE( 6 A -63 )
PHE( 6 A -62 )
GLN( 6 A -61 )
SER( 6 A -60 )
GLY( 6 A -59 )
LEU( 6 A -58 )
PRO( 6 A -57 )
GLN( 6 A -56 )
PRO( 6 A -55 )
VAL( 6 A -54 )
LEU( 6 A -53 )
ALA( 6 A -52 )
GLN( 6 A -51 )
ILE( 6 A -50 )
TRP( 6 A -49 )
ALA( 6 A -48 )
LEU( 6 A -47 )
ALA( 6 A -46 )
ASP( 6 A -45 )
MET( 6 A -44 )
ASN( 6 A -43 )
ASN( 6 A -42 )
ASP( 6 A -41 )
GLY( 6 A -40 )
ARG( 6 A -39 )
MET( 6 A -38 )
ASP( 6 A -37 )
GLN( 6 A -36 )
VAL( 6 A -35 )
GLU( 6 A -34 )
PHE( 6 A -33 )
SER( 6 A -32 )
ILE( 6 A -31 )
ALA( 6 A -30 )
MET( 6 A -29 )
LYS( 6 A -28 )
LEU( 6 A -27 )
ILE( 6 A -26 )
LYS( 6 A -25 )
LEU( 6 A -24 )
LYS( 6 A -23 )
LEU( 6 A -22 )
GLN( 6 A -21 )
GLY( 6 A -20 )
TYR( 6 A -19 )
GLN( 6 A -18 )
LEU( 6 A -17 )
PRO( 6 A -16 )
SER( 6 A -15 )
ALA( 6 A -14 )
LEU( 6 A -13 )
PRO( 6 A -12 )
PRO( 6 A -11 )
VAL( 6 A -10 )
MET( 6 A -9 )
LYS( 6 A -8 )
GLN( 6 A -7 )
GLN( 6 A -6 )
PRO( 6 A -5 )
VAL( 6 A -4 )
ALA( 6 A -3 )
ILE( 6 A -2 )
SER( 6 A -1 )
SER( 6 A 0 )
MET( 7 A-120 )
GLY( 7 A-119 )
HIS( 7 A-118 )
HIS( 7 A-117 )
HIS( 7 A-116 )
HIS( 7 A-115 )
HIS( 7 A-114 )
HIS( 7 A-113 )
SER( 7 A-112 )
HIS( 7 A-111 )
MET( 7 A-110 )
ALA( 7 A-109 )
GLN( 7 A-108 )
PHE( 7 A-107 )
PRO( 7 A-106 )
THR( 7 A-105 )
PRO( 7 A-104 )
PHE( 7 A-103 )
GLY( 7 A-102 )
GLY( 7 A-101 )
SER( 7 A-100 )
LEU( 7 A -99 )
ASP( 7 A -98 )
THR( 7 A -97 )
TRP( 7 A -96 )
ALA( 7 A -95 )
ILE( 7 A -94 )
THR( 7 A -93 )
VAL( 7 A -92 )
GLU( 7 A -91 )
GLU( 7 A -90 )
ARG( 7 A -89 )
ALA( 7 A -88 )
LYS( 7 A -87 )
HIS( 7 A -86 )
ASP( 7 A -85 )
GLN( 7 A -84 )
GLN( 7 A -83 )
PHE( 7 A -82 )
HIS( 7 A -81 )
SER( 7 A -80 )
LEU( 7 A -79 )
LYS( 7 A -78 )
PRO( 7 A -77 )
ILE( 7 A -76 )
SER( 7 A -75 )
GLY( 7 A -74 )
PHE( 7 A -73 )
ILE( 7 A -72 )
THR( 7 A -71 )
GLY( 7 A -70 )
ASP( 7 A -69 )
GLN( 7 A -68 )
ALA( 7 A -67 )
ARG( 7 A -66 )
ASN( 7 A -65 )
PHE( 7 A -64 )
PHE( 7 A -63 )
PHE( 7 A -62 )
GLN( 7 A -61 )
SER( 7 A -60 )
GLY( 7 A -59 )
LEU( 7 A -58 )
PRO( 7 A -57 )
GLN( 7 A -56 )
PRO( 7 A -55 )
VAL( 7 A -54 )
LEU( 7 A -53 )
ALA( 7 A -52 )
GLN( 7 A -51 )
ILE( 7 A -50 )
TRP( 7 A -49 )
ALA( 7 A -48 )
LEU( 7 A -47 )
ALA( 7 A -46 )
ASP( 7 A -45 )
MET( 7 A -44 )
ASN( 7 A -43 )
ASN( 7 A -42 )
ASP( 7 A -41 )
GLY( 7 A -40 )
ARG( 7 A -39 )
MET( 7 A -38 )
ASP( 7 A -37 )
GLN( 7 A -36 )
VAL( 7 A -35 )
GLU( 7 A -34 )
PHE( 7 A -33 )
SER( 7 A -32 )
ILE( 7 A -31 )
ALA( 7 A -30 )
MET( 7 A -29 )
LYS( 7 A -28 )
LEU( 7 A -27 )
ILE( 7 A -26 )
LYS( 7 A -25 )
LEU( 7 A -24 )
LYS( 7 A -23 )
LEU( 7 A -22 )
GLN( 7 A -21 )
GLY( 7 A -20 )
TYR( 7 A -19 )
GLN( 7 A -18 )
LEU( 7 A -17 )
PRO( 7 A -16 )
SER( 7 A -15 )
ALA( 7 A -14 )
LEU( 7 A -13 )
PRO( 7 A -12 )
PRO( 7 A -11 )
VAL( 7 A -10 )
MET( 7 A -9 )
LYS( 7 A -8 )
GLN( 7 A -7 )
GLN( 7 A -6 )
PRO( 7 A -5 )
VAL( 7 A -4 )
ALA( 7 A -3 )
ILE( 7 A -2 )
SER( 7 A -1 )
SER( 7 A 0 )
MET( 8 A-120 )
GLY( 8 A-119 )
HIS( 8 A-118 )
HIS( 8 A-117 )
HIS( 8 A-116 )
HIS( 8 A-115 )
HIS( 8 A-114 )
HIS( 8 A-113 )
SER( 8 A-112 )
HIS( 8 A-111 )
MET( 8 A-110 )
ALA( 8 A-109 )
GLN( 8 A-108 )
PHE( 8 A-107 )
PRO( 8 A-106 )
THR( 8 A-105 )
PRO( 8 A-104 )
PHE( 8 A-103 )
GLY( 8 A-102 )
GLY( 8 A-101 )
SER( 8 A-100 )
LEU( 8 A -99 )
ASP( 8 A -98 )
THR( 8 A -97 )
TRP( 8 A -96 )
ALA( 8 A -95 )
ILE( 8 A -94 )
THR( 8 A -93 )
VAL( 8 A -92 )
GLU( 8 A -91 )
GLU( 8 A -90 )
ARG( 8 A -89 )
ALA( 8 A -88 )
LYS( 8 A -87 )
HIS( 8 A -86 )
ASP( 8 A -85 )
GLN( 8 A -84 )
GLN( 8 A -83 )
PHE( 8 A -82 )
HIS( 8 A -81 )
SER( 8 A -80 )
LEU( 8 A -79 )
LYS( 8 A -78 )
PRO( 8 A -77 )
ILE( 8 A -76 )
SER( 8 A -75 )
GLY( 8 A -74 )
PHE( 8 A -73 )
ILE( 8 A -72 )
THR( 8 A -71 )
GLY( 8 A -70 )
ASP( 8 A -69 )
GLN( 8 A -68 )
ALA( 8 A -67 )
ARG( 8 A -66 )
ASN( 8 A -65 )
PHE( 8 A -64 )
PHE( 8 A -63 )
PHE( 8 A -62 )
GLN( 8 A -61 )
SER( 8 A -60 )
GLY( 8 A -59 )
LEU( 8 A -58 )
PRO( 8 A -57 )
GLN( 8 A -56 )
PRO( 8 A -55 )
VAL( 8 A -54 )
LEU( 8 A -53 )
ALA( 8 A -52 )
GLN( 8 A -51 )
ILE( 8 A -50 )
TRP( 8 A -49 )
ALA( 8 A -48 )
LEU( 8 A -47 )
ALA( 8 A -46 )
ASP( 8 A -45 )
MET( 8 A -44 )
ASN( 8 A -43 )
ASN( 8 A -42 )
ASP( 8 A -41 )
GLY( 8 A -40 )
ARG( 8 A -39 )
MET( 8 A -38 )
ASP( 8 A -37 )
GLN( 8 A -36 )
VAL( 8 A -35 )
GLU( 8 A -34 )
PHE( 8 A -33 )
SER( 8 A -32 )
ILE( 8 A -31 )
ALA( 8 A -30 )
MET( 8 A -29 )
LYS( 8 A -28 )
LEU( 8 A -27 )
ILE( 8 A -26 )
LYS( 8 A -25 )
LEU( 8 A -24 )
LYS( 8 A -23 )
LEU( 8 A -22 )
GLN( 8 A -21 )
GLY( 8 A -20 )
TYR( 8 A -19 )
GLN( 8 A -18 )
LEU( 8 A -17 )
PRO( 8 A -16 )
SER( 8 A -15 )
ALA( 8 A -14 )
LEU( 8 A -13 )
PRO( 8 A -12 )
PRO( 8 A -11 )
VAL( 8 A -10 )
MET( 8 A -9 )
LYS( 8 A -8 )
GLN( 8 A -7 )
GLN( 8 A -6 )
PRO( 8 A -5 )
VAL( 8 A -4 )
ALA( 8 A -3 )
ILE( 8 A -2 )
SER( 8 A -1 )
SER( 8 A 0 )
MET( 9 A-120 )
GLY( 9 A-119 )
HIS( 9 A-118 )
HIS( 9 A-117 )
HIS( 9 A-116 )
HIS( 9 A-115 )
HIS( 9 A-114 )
HIS( 9 A-113 )
SER( 9 A-112 )
HIS( 9 A-111 )
MET( 9 A-110 )
ALA( 9 A-109 )
GLN( 9 A-108 )
PHE( 9 A-107 )
PRO( 9 A-106 )
THR( 9 A-105 )
PRO( 9 A-104 )
PHE( 9 A-103 )
GLY( 9 A-102 )
GLY( 9 A-101 )
SER( 9 A-100 )
LEU( 9 A -99 )
ASP( 9 A -98 )
THR( 9 A -97 )
TRP( 9 A -96 )
ALA( 9 A -95 )
ILE( 9 A -94 )
THR( 9 A -93 )
VAL( 9 A -92 )
GLU( 9 A -91 )
GLU( 9 A -90 )
ARG( 9 A -89 )
ALA( 9 A -88 )
LYS( 9 A -87 )
HIS( 9 A -86 )
ASP( 9 A -85 )
GLN( 9 A -84 )
GLN( 9 A -83 )
PHE( 9 A -82 )
HIS( 9 A -81 )
SER( 9 A -80 )
LEU( 9 A -79 )
LYS( 9 A -78 )
PRO( 9 A -77 )
ILE( 9 A -76 )
SER( 9 A -75 )
GLY( 9 A -74 )
PHE( 9 A -73 )
ILE( 9 A -72 )
THR( 9 A -71 )
GLY( 9 A -70 )
ASP( 9 A -69 )
GLN( 9 A -68 )
ALA( 9 A -67 )
ARG( 9 A -66 )
ASN( 9 A -65 )
PHE( 9 A -64 )
PHE( 9 A -63 )
PHE( 9 A -62 )
GLN( 9 A -61 )
SER( 9 A -60 )
GLY( 9 A -59 )
LEU( 9 A -58 )
PRO( 9 A -57 )
GLN( 9 A -56 )
PRO( 9 A -55 )
VAL( 9 A -54 )
LEU( 9 A -53 )
ALA( 9 A -52 )
GLN( 9 A -51 )
ILE( 9 A -50 )
TRP( 9 A -49 )
ALA( 9 A -48 )
LEU( 9 A -47 )
ALA( 9 A -46 )
ASP( 9 A -45 )
MET( 9 A -44 )
ASN( 9 A -43 )
ASN( 9 A -42 )
ASP( 9 A -41 )
GLY( 9 A -40 )
ARG( 9 A -39 )
MET( 9 A -38 )
ASP( 9 A -37 )
GLN( 9 A -36 )
VAL( 9 A -35 )
GLU( 9 A -34 )
PHE( 9 A -33 )
SER( 9 A -32 )
ILE( 9 A -31 )
ALA( 9 A -30 )
MET( 9 A -29 )
LYS( 9 A -28 )
LEU( 9 A -27 )
ILE( 9 A -26 )
LYS( 9 A -25 )
LEU( 9 A -24 )
LYS( 9 A -23 )
LEU( 9 A -22 )
GLN( 9 A -21 )
GLY( 9 A -20 )
TYR( 9 A -19 )
GLN( 9 A -18 )
LEU( 9 A -17 )
PRO( 9 A -16 )
SER( 9 A -15 )
ALA( 9 A -14 )
LEU( 9 A -13 )
PRO( 9 A -12 )
PRO( 9 A -11 )
VAL( 9 A -10 )
MET( 9 A -9 )
LYS( 9 A -8 )
GLN( 9 A -7 )
GLN( 9 A -6 )
PRO( 9 A -5 )
VAL( 9 A -4 )
ALA( 9 A -3 )
ILE( 9 A -2 )
SER( 9 A -1 )
SER( 9 A 0 )
MET( 10 A-120 )
GLY( 10 A-119 )
HIS( 10 A-118 )
HIS( 10 A-117 )
HIS( 10 A-116 )
HIS( 10 A-115 )
HIS( 10 A-114 )
HIS( 10 A-113 )
SER( 10 A-112 )
HIS( 10 A-111 )
MET( 10 A-110 )
ALA( 10 A-109 )
GLN( 10 A-108 )
PHE( 10 A-107 )
PRO( 10 A-106 )
THR( 10 A-105 )
PRO( 10 A-104 )
PHE( 10 A-103 )
GLY( 10 A-102 )
GLY( 10 A-101 )
SER( 10 A-100 )
LEU( 10 A -99 )
ASP( 10 A -98 )
THR( 10 A -97 )
TRP( 10 A -96 )
ALA( 10 A -95 )
ILE( 10 A -94 )
THR( 10 A -93 )
VAL( 10 A -92 )
GLU( 10 A -91 )
GLU( 10 A -90 )
ARG( 10 A -89 )
ALA( 10 A -88 )
LYS( 10 A -87 )
HIS( 10 A -86 )
ASP( 10 A -85 )
GLN( 10 A -84 )
GLN( 10 A -83 )
PHE( 10 A -82 )
HIS( 10 A -81 )
SER( 10 A -80 )
LEU( 10 A -79 )
LYS( 10 A -78 )
PRO( 10 A -77 )
ILE( 10 A -76 )
SER( 10 A -75 )
GLY( 10 A -74 )
PHE( 10 A -73 )
ILE( 10 A -72 )
THR( 10 A -71 )
GLY( 10 A -70 )
ASP( 10 A -69 )
GLN( 10 A -68 )
ALA( 10 A -67 )
ARG( 10 A -66 )
ASN( 10 A -65 )
PHE( 10 A -64 )
PHE( 10 A -63 )
PHE( 10 A -62 )
GLN( 10 A -61 )
SER( 10 A -60 )
GLY( 10 A -59 )
LEU( 10 A -58 )
PRO( 10 A -57 )
GLN( 10 A -56 )
PRO( 10 A -55 )
VAL( 10 A -54 )
LEU( 10 A -53 )
ALA( 10 A -52 )
GLN( 10 A -51 )
ILE( 10 A -50 )
TRP( 10 A -49 )
ALA( 10 A -48 )
LEU( 10 A -47 )
ALA( 10 A -46 )
ASP( 10 A -45 )
MET( 10 A -44 )
ASN( 10 A -43 )
ASN( 10 A -42 )
ASP( 10 A -41 )
GLY( 10 A -40 )
ARG( 10 A -39 )
MET( 10 A -38 )
ASP( 10 A -37 )
GLN( 10 A -36 )
VAL( 10 A -35 )
GLU( 10 A -34 )
PHE( 10 A -33 )
SER( 10 A -32 )
ILE( 10 A -31 )
ALA( 10 A -30 )
MET( 10 A -29 )
LYS( 10 A -28 )
LEU( 10 A -27 )
ILE( 10 A -26 )
LYS( 10 A -25 )
LEU( 10 A -24 )
LYS( 10 A -23 )
LEU( 10 A -22 )
GLN( 10 A -21 )
GLY( 10 A -20 )
TYR( 10 A -19 )
GLN( 10 A -18 )
LEU( 10 A -17 )
PRO( 10 A -16 )
SER( 10 A -15 )
ALA( 10 A -14 )
LEU( 10 A -13 )
PRO( 10 A -12 )
PRO( 10 A -11 )
VAL( 10 A -10 )
MET( 10 A -9 )
LYS( 10 A -8 )
GLN( 10 A -7 )
GLN( 10 A -6 )
PRO( 10 A -5 )
VAL( 10 A -4 )
ALA( 10 A -3 )
ILE( 10 A -2 )
SER( 10 A -1 )
SER( 10 A 0 )
MET( 11 A-120 )
GLY( 11 A-119 )
HIS( 11 A-118 )
HIS( 11 A-117 )
HIS( 11 A-116 )
HIS( 11 A-115 )
HIS( 11 A-114 )
HIS( 11 A-113 )
SER( 11 A-112 )
HIS( 11 A-111 )
MET( 11 A-110 )
ALA( 11 A-109 )
GLN( 11 A-108 )
PHE( 11 A-107 )
PRO( 11 A-106 )
THR( 11 A-105 )
PRO( 11 A-104 )
PHE( 11 A-103 )
GLY( 11 A-102 )
GLY( 11 A-101 )
SER( 11 A-100 )
LEU( 11 A -99 )
ASP( 11 A -98 )
THR( 11 A -97 )
TRP( 11 A -96 )
ALA( 11 A -95 )
ILE( 11 A -94 )
THR( 11 A -93 )
VAL( 11 A -92 )
GLU( 11 A -91 )
GLU( 11 A -90 )
ARG( 11 A -89 )
ALA( 11 A -88 )
LYS( 11 A -87 )
HIS( 11 A -86 )
ASP( 11 A -85 )
GLN( 11 A -84 )
GLN( 11 A -83 )
PHE( 11 A -82 )
HIS( 11 A -81 )
SER( 11 A -80 )
LEU( 11 A -79 )
LYS( 11 A -78 )
PRO( 11 A -77 )
ILE( 11 A -76 )
SER( 11 A -75 )
GLY( 11 A -74 )
PHE( 11 A -73 )
ILE( 11 A -72 )
THR( 11 A -71 )
GLY( 11 A -70 )
ASP( 11 A -69 )
GLN( 11 A -68 )
ALA( 11 A -67 )
ARG( 11 A -66 )
ASN( 11 A -65 )
PHE( 11 A -64 )
PHE( 11 A -63 )
PHE( 11 A -62 )
GLN( 11 A -61 )
SER( 11 A -60 )
GLY( 11 A -59 )
LEU( 11 A -58 )
PRO( 11 A -57 )
GLN( 11 A -56 )
PRO( 11 A -55 )
VAL( 11 A -54 )
LEU( 11 A -53 )
ALA( 11 A -52 )
GLN( 11 A -51 )
ILE( 11 A -50 )
TRP( 11 A -49 )
ALA( 11 A -48 )
LEU( 11 A -47 )
ALA( 11 A -46 )
ASP( 11 A -45 )
MET( 11 A -44 )
ASN( 11 A -43 )
ASN( 11 A -42 )
ASP( 11 A -41 )
GLY( 11 A -40 )
ARG( 11 A -39 )
MET( 11 A -38 )
ASP( 11 A -37 )
GLN( 11 A -36 )
VAL( 11 A -35 )
GLU( 11 A -34 )
PHE( 11 A -33 )
SER( 11 A -32 )
ILE( 11 A -31 )
ALA( 11 A -30 )
MET( 11 A -29 )
LYS( 11 A -28 )
LEU( 11 A -27 )
ILE( 11 A -26 )
LYS( 11 A -25 )
LEU( 11 A -24 )
LYS( 11 A -23 )
LEU( 11 A -22 )
GLN( 11 A -21 )
GLY( 11 A -20 )
TYR( 11 A -19 )
GLN( 11 A -18 )
LEU( 11 A -17 )
PRO( 11 A -16 )
SER( 11 A -15 )
ALA( 11 A -14 )
LEU( 11 A -13 )
PRO( 11 A -12 )
PRO( 11 A -11 )
VAL( 11 A -10 )
MET( 11 A -9 )
LYS( 11 A -8 )
GLN( 11 A -7 )
GLN( 11 A -6 )
PRO( 11 A -5 )
VAL( 11 A -4 )
ALA( 11 A -3 )
ILE( 11 A -2 )
SER( 11 A -1 )
SER( 11 A 0 )
MET( 12 A-120 )
GLY( 12 A-119 )
HIS( 12 A-118 )
HIS( 12 A-117 )
HIS( 12 A-116 )
HIS( 12 A-115 )
HIS( 12 A-114 )
HIS( 12 A-113 )
SER( 12 A-112 )
HIS( 12 A-111 )
MET( 12 A-110 )
ALA( 12 A-109 )
GLN( 12 A-108 )
PHE( 12 A-107 )
PRO( 12 A-106 )
THR( 12 A-105 )
PRO( 12 A-104 )
PHE( 12 A-103 )
GLY( 12 A-102 )
GLY( 12 A-101 )
SER( 12 A-100 )
LEU( 12 A -99 )
ASP( 12 A -98 )
THR( 12 A -97 )
TRP( 12 A -96 )
ALA( 12 A -95 )
ILE( 12 A -94 )
THR( 12 A -93 )
VAL( 12 A -92 )
GLU( 12 A -91 )
GLU( 12 A -90 )
ARG( 12 A -89 )
ALA( 12 A -88 )
LYS( 12 A -87 )
HIS( 12 A -86 )
ASP( 12 A -85 )
GLN( 12 A -84 )
GLN( 12 A -83 )
PHE( 12 A -82 )
HIS( 12 A -81 )
SER( 12 A -80 )
LEU( 12 A -79 )
LYS( 12 A -78 )
PRO( 12 A -77 )
ILE( 12 A -76 )
SER( 12 A -75 )
GLY( 12 A -74 )
PHE( 12 A -73 )
ILE( 12 A -72 )
THR( 12 A -71 )
GLY( 12 A -70 )
ASP( 12 A -69 )
GLN( 12 A -68 )
ALA( 12 A -67 )
ARG( 12 A -66 )
ASN( 12 A -65 )
PHE( 12 A -64 )
PHE( 12 A -63 )
PHE( 12 A -62 )
GLN( 12 A -61 )
SER( 12 A -60 )
GLY( 12 A -59 )
LEU( 12 A -58 )
PRO( 12 A -57 )
GLN( 12 A -56 )
PRO( 12 A -55 )
VAL( 12 A -54 )
LEU( 12 A -53 )
ALA( 12 A -52 )
GLN( 12 A -51 )
ILE( 12 A -50 )
TRP( 12 A -49 )
ALA( 12 A -48 )
LEU( 12 A -47 )
ALA( 12 A -46 )
ASP( 12 A -45 )
MET( 12 A -44 )
ASN( 12 A -43 )
ASN( 12 A -42 )
ASP( 12 A -41 )
GLY( 12 A -40 )
ARG( 12 A -39 )
MET( 12 A -38 )
ASP( 12 A -37 )
GLN( 12 A -36 )
VAL( 12 A -35 )
GLU( 12 A -34 )
PHE( 12 A -33 )
SER( 12 A -32 )
ILE( 12 A -31 )
ALA( 12 A -30 )
MET( 12 A -29 )
LYS( 12 A -28 )
LEU( 12 A -27 )
ILE( 12 A -26 )
LYS( 12 A -25 )
LEU( 12 A -24 )
LYS( 12 A -23 )
LEU( 12 A -22 )
GLN( 12 A -21 )
GLY( 12 A -20 )
TYR( 12 A -19 )
GLN( 12 A -18 )
LEU( 12 A -17 )
PRO( 12 A -16 )
SER( 12 A -15 )
ALA( 12 A -14 )
LEU( 12 A -13 )
PRO( 12 A -12 )
PRO( 12 A -11 )
VAL( 12 A -10 )
MET( 12 A -9 )
LYS( 12 A -8 )
GLN( 12 A -7 )
GLN( 12 A -6 )
PRO( 12 A -5 )
VAL( 12 A -4 )
ALA( 12 A -3 )
ILE( 12 A -2 )
SER( 12 A -1 )
SER( 12 A 0 )
MET( 13 A-120 )
GLY( 13 A-119 )
HIS( 13 A-118 )
HIS( 13 A-117 )
HIS( 13 A-116 )
HIS( 13 A-115 )
HIS( 13 A-114 )
HIS( 13 A-113 )
SER( 13 A-112 )
HIS( 13 A-111 )
MET( 13 A-110 )
ALA( 13 A-109 )
GLN( 13 A-108 )
PHE( 13 A-107 )
PRO( 13 A-106 )
THR( 13 A-105 )
PRO( 13 A-104 )
PHE( 13 A-103 )
GLY( 13 A-102 )
GLY( 13 A-101 )
SER( 13 A-100 )
LEU( 13 A -99 )
ASP( 13 A -98 )
THR( 13 A -97 )
TRP( 13 A -96 )
ALA( 13 A -95 )
ILE( 13 A -94 )
THR( 13 A -93 )
VAL( 13 A -92 )
GLU( 13 A -91 )
GLU( 13 A -90 )
ARG( 13 A -89 )
ALA( 13 A -88 )
LYS( 13 A -87 )
HIS( 13 A -86 )
ASP( 13 A -85 )
GLN( 13 A -84 )
GLN( 13 A -83 )
PHE( 13 A -82 )
HIS( 13 A -81 )
SER( 13 A -80 )
LEU( 13 A -79 )
LYS( 13 A -78 )
PRO( 13 A -77 )
ILE( 13 A -76 )
SER( 13 A -75 )
GLY( 13 A -74 )
PHE( 13 A -73 )
ILE( 13 A -72 )
THR( 13 A -71 )
GLY( 13 A -70 )
ASP( 13 A -69 )
GLN( 13 A -68 )
ALA( 13 A -67 )
ARG( 13 A -66 )
ASN( 13 A -65 )
PHE( 13 A -64 )
PHE( 13 A -63 )
PHE( 13 A -62 )
GLN( 13 A -61 )
SER( 13 A -60 )
GLY( 13 A -59 )
LEU( 13 A -58 )
PRO( 13 A -57 )
GLN( 13 A -56 )
PRO( 13 A -55 )
VAL( 13 A -54 )
LEU( 13 A -53 )
ALA( 13 A -52 )
GLN( 13 A -51 )
ILE( 13 A -50 )
TRP( 13 A -49 )
ALA( 13 A -48 )
LEU( 13 A -47 )
ALA( 13 A -46 )
ASP( 13 A -45 )
MET( 13 A -44 )
ASN( 13 A -43 )
ASN( 13 A -42 )
ASP( 13 A -41 )
GLY( 13 A -40 )
ARG( 13 A -39 )
MET( 13 A -38 )
ASP( 13 A -37 )
GLN( 13 A -36 )
VAL( 13 A -35 )
GLU( 13 A -34 )
PHE( 13 A -33 )
SER( 13 A -32 )
ILE( 13 A -31 )
ALA( 13 A -30 )
MET( 13 A -29 )
LYS( 13 A -28 )
LEU( 13 A -27 )
ILE( 13 A -26 )
LYS( 13 A -25 )
LEU( 13 A -24 )
LYS( 13 A -23 )
LEU( 13 A -22 )
GLN( 13 A -21 )
GLY( 13 A -20 )
TYR( 13 A -19 )
GLN( 13 A -18 )
LEU( 13 A -17 )
PRO( 13 A -16 )
SER( 13 A -15 )
ALA( 13 A -14 )
LEU( 13 A -13 )
PRO( 13 A -12 )
PRO( 13 A -11 )
VAL( 13 A -10 )
MET( 13 A -9 )
LYS( 13 A -8 )
GLN( 13 A -7 )
GLN( 13 A -6 )
PRO( 13 A -5 )
VAL( 13 A -4 )
ALA( 13 A -3 )
ILE( 13 A -2 )
SER( 13 A -1 )
SER( 13 A 0 )
MET( 14 A-120 )
GLY( 14 A-119 )
HIS( 14 A-118 )
HIS( 14 A-117 )
HIS( 14 A-116 )
HIS( 14 A-115 )
HIS( 14 A-114 )
HIS( 14 A-113 )
SER( 14 A-112 )
HIS( 14 A-111 )
MET( 14 A-110 )
ALA( 14 A-109 )
GLN( 14 A-108 )
PHE( 14 A-107 )
PRO( 14 A-106 )
THR( 14 A-105 )
PRO( 14 A-104 )
PHE( 14 A-103 )
GLY( 14 A-102 )
GLY( 14 A-101 )
SER( 14 A-100 )
LEU( 14 A -99 )
ASP( 14 A -98 )
THR( 14 A -97 )
TRP( 14 A -96 )
ALA( 14 A -95 )
ILE( 14 A -94 )
THR( 14 A -93 )
VAL( 14 A -92 )
GLU( 14 A -91 )
GLU( 14 A -90 )
ARG( 14 A -89 )
ALA( 14 A -88 )
LYS( 14 A -87 )
HIS( 14 A -86 )
ASP( 14 A -85 )
GLN( 14 A -84 )
GLN( 14 A -83 )
PHE( 14 A -82 )
HIS( 14 A -81 )
SER( 14 A -80 )
LEU( 14 A -79 )
LYS( 14 A -78 )
PRO( 14 A -77 )
ILE( 14 A -76 )
SER( 14 A -75 )
GLY( 14 A -74 )
PHE( 14 A -73 )
ILE( 14 A -72 )
THR( 14 A -71 )
GLY( 14 A -70 )
ASP( 14 A -69 )
GLN( 14 A -68 )
ALA( 14 A -67 )
ARG( 14 A -66 )
ASN( 14 A -65 )
PHE( 14 A -64 )
PHE( 14 A -63 )
PHE( 14 A -62 )
GLN( 14 A -61 )
SER( 14 A -60 )
GLY( 14 A -59 )
LEU( 14 A -58 )
PRO( 14 A -57 )
GLN( 14 A -56 )
PRO( 14 A -55 )
VAL( 14 A -54 )
LEU( 14 A -53 )
ALA( 14 A -52 )
GLN( 14 A -51 )
ILE( 14 A -50 )
TRP( 14 A -49 )
ALA( 14 A -48 )
LEU( 14 A -47 )
ALA( 14 A -46 )
ASP( 14 A -45 )
MET( 14 A -44 )
ASN( 14 A -43 )
ASN( 14 A -42 )
ASP( 14 A -41 )
GLY( 14 A -40 )
ARG( 14 A -39 )
MET( 14 A -38 )
ASP( 14 A -37 )
GLN( 14 A -36 )
VAL( 14 A -35 )
GLU( 14 A -34 )
PHE( 14 A -33 )
SER( 14 A -32 )
ILE( 14 A -31 )
ALA( 14 A -30 )
MET( 14 A -29 )
LYS( 14 A -28 )
LEU( 14 A -27 )
ILE( 14 A -26 )
LYS( 14 A -25 )
LEU( 14 A -24 )
LYS( 14 A -23 )
LEU( 14 A -22 )
GLN( 14 A -21 )
GLY( 14 A -20 )
TYR( 14 A -19 )
GLN( 14 A -18 )
LEU( 14 A -17 )
PRO( 14 A -16 )
SER( 14 A -15 )
ALA( 14 A -14 )
LEU( 14 A -13 )
PRO( 14 A -12 )
PRO( 14 A -11 )
VAL( 14 A -10 )
MET( 14 A -9 )
LYS( 14 A -8 )
GLN( 14 A -7 )
GLN( 14 A -6 )
PRO( 14 A -5 )
VAL( 14 A -4 )
ALA( 14 A -3 )
ILE( 14 A -2 )
SER( 14 A -1 )
SER( 14 A 0 )
MET( 15 A-120 )
GLY( 15 A-119 )
HIS( 15 A-118 )
HIS( 15 A-117 )
HIS( 15 A-116 )
HIS( 15 A-115 )
HIS( 15 A-114 )
HIS( 15 A-113 )
SER( 15 A-112 )
HIS( 15 A-111 )
MET( 15 A-110 )
ALA( 15 A-109 )
GLN( 15 A-108 )
PHE( 15 A-107 )
PRO( 15 A-106 )
THR( 15 A-105 )
PRO( 15 A-104 )
PHE( 15 A-103 )
GLY( 15 A-102 )
GLY( 15 A-101 )
SER( 15 A-100 )
LEU( 15 A -99 )
ASP( 15 A -98 )
THR( 15 A -97 )
TRP( 15 A -96 )
ALA( 15 A -95 )
ILE( 15 A -94 )
THR( 15 A -93 )
VAL( 15 A -92 )
GLU( 15 A -91 )
GLU( 15 A -90 )
ARG( 15 A -89 )
ALA( 15 A -88 )
LYS( 15 A -87 )
HIS( 15 A -86 )
ASP( 15 A -85 )
GLN( 15 A -84 )
GLN( 15 A -83 )
PHE( 15 A -82 )
HIS( 15 A -81 )
SER( 15 A -80 )
LEU( 15 A -79 )
LYS( 15 A -78 )
PRO( 15 A -77 )
ILE( 15 A -76 )
SER( 15 A -75 )
GLY( 15 A -74 )
PHE( 15 A -73 )
ILE( 15 A -72 )
THR( 15 A -71 )
GLY( 15 A -70 )
ASP( 15 A -69 )
GLN( 15 A -68 )
ALA( 15 A -67 )
ARG( 15 A -66 )
ASN( 15 A -65 )
PHE( 15 A -64 )
PHE( 15 A -63 )
PHE( 15 A -62 )
GLN( 15 A -61 )
SER( 15 A -60 )
GLY( 15 A -59 )
LEU( 15 A -58 )
PRO( 15 A -57 )
GLN( 15 A -56 )
PRO( 15 A -55 )
VAL( 15 A -54 )
LEU( 15 A -53 )
ALA( 15 A -52 )
GLN( 15 A -51 )
ILE( 15 A -50 )
TRP( 15 A -49 )
ALA( 15 A -48 )
LEU( 15 A -47 )
ALA( 15 A -46 )
ASP( 15 A -45 )
MET( 15 A -44 )
ASN( 15 A -43 )
ASN( 15 A -42 )
ASP( 15 A -41 )
GLY( 15 A -40 )
ARG( 15 A -39 )
MET( 15 A -38 )
ASP( 15 A -37 )
GLN( 15 A -36 )
VAL( 15 A -35 )
GLU( 15 A -34 )
PHE( 15 A -33 )
SER( 15 A -32 )
ILE( 15 A -31 )
ALA( 15 A -30 )
MET( 15 A -29 )
LYS( 15 A -28 )
LEU( 15 A -27 )
ILE( 15 A -26 )
LYS( 15 A -25 )
LEU( 15 A -24 )
LYS( 15 A -23 )
LEU( 15 A -22 )
GLN( 15 A -21 )
GLY( 15 A -20 )
TYR( 15 A -19 )
GLN( 15 A -18 )
LEU( 15 A -17 )
PRO( 15 A -16 )
SER( 15 A -15 )
ALA( 15 A -14 )
LEU( 15 A -13 )
PRO( 15 A -12 )
PRO( 15 A -11 )
VAL( 15 A -10 )
MET( 15 A -9 )
LYS( 15 A -8 )
GLN( 15 A -7 )
GLN( 15 A -6 )
PRO( 15 A -5 )
VAL( 15 A -4 )
ALA( 15 A -3 )
ILE( 15 A -2 )
SER( 15 A -1 )
SER( 15 A 0 )
MET( 16 A-120 )
GLY( 16 A-119 )
HIS( 16 A-118 )
HIS( 16 A-117 )
HIS( 16 A-116 )
HIS( 16 A-115 )
HIS( 16 A-114 )
HIS( 16 A-113 )
SER( 16 A-112 )
HIS( 16 A-111 )
MET( 16 A-110 )
ALA( 16 A-109 )
GLN( 16 A-108 )
PHE( 16 A-107 )
PRO( 16 A-106 )
THR( 16 A-105 )
PRO( 16 A-104 )
PHE( 16 A-103 )
GLY( 16 A-102 )
GLY( 16 A-101 )
SER( 16 A-100 )
LEU( 16 A -99 )
ASP( 16 A -98 )
THR( 16 A -97 )
TRP( 16 A -96 )
ALA( 16 A -95 )
ILE( 16 A -94 )
THR( 16 A -93 )
VAL( 16 A -92 )
GLU( 16 A -91 )
GLU( 16 A -90 )
ARG( 16 A -89 )
ALA( 16 A -88 )
LYS( 16 A -87 )
HIS( 16 A -86 )
ASP( 16 A -85 )
GLN( 16 A -84 )
GLN( 16 A -83 )
PHE( 16 A -82 )
HIS( 16 A -81 )
SER( 16 A -80 )
LEU( 16 A -79 )
LYS( 16 A -78 )
PRO( 16 A -77 )
ILE( 16 A -76 )
SER( 16 A -75 )
GLY( 16 A -74 )
PHE( 16 A -73 )
ILE( 16 A -72 )
THR( 16 A -71 )
GLY( 16 A -70 )
ASP( 16 A -69 )
GLN( 16 A -68 )
ALA( 16 A -67 )
ARG( 16 A -66 )
ASN( 16 A -65 )
PHE( 16 A -64 )
PHE( 16 A -63 )
PHE( 16 A -62 )
GLN( 16 A -61 )
SER( 16 A -60 )
GLY( 16 A -59 )
LEU( 16 A -58 )
PRO( 16 A -57 )
GLN( 16 A -56 )
PRO( 16 A -55 )
VAL( 16 A -54 )
LEU( 16 A -53 )
ALA( 16 A -52 )
GLN( 16 A -51 )
ILE( 16 A -50 )
TRP( 16 A -49 )
ALA( 16 A -48 )
LEU( 16 A -47 )
ALA( 16 A -46 )
ASP( 16 A -45 )
MET( 16 A -44 )
ASN( 16 A -43 )
ASN( 16 A -42 )
ASP( 16 A -41 )
GLY( 16 A -40 )
ARG( 16 A -39 )
MET( 16 A -38 )
ASP( 16 A -37 )
GLN( 16 A -36 )
VAL( 16 A -35 )
GLU( 16 A -34 )
PHE( 16 A -33 )
SER( 16 A -32 )
ILE( 16 A -31 )
ALA( 16 A -30 )
MET( 16 A -29 )
LYS( 16 A -28 )
LEU( 16 A -27 )
ILE( 16 A -26 )
LYS( 16 A -25 )
LEU( 16 A -24 )
LYS( 16 A -23 )
LEU( 16 A -22 )
GLN( 16 A -21 )
GLY( 16 A -20 )
TYR( 16 A -19 )
GLN( 16 A -18 )
LEU( 16 A -17 )
PRO( 16 A -16 )
SER( 16 A -15 )
ALA( 16 A -14 )
LEU( 16 A -13 )
PRO( 16 A -12 )
PRO( 16 A -11 )
VAL( 16 A -10 )
MET( 16 A -9 )
LYS( 16 A -8 )
GLN( 16 A -7 )
GLN( 16 A -6 )
PRO( 16 A -5 )
VAL( 16 A -4 )
ALA( 16 A -3 )
ILE( 16 A -2 )
SER( 16 A -1 )
SER( 16 A 0 )
MET( 17 A-120 )
GLY( 17 A-119 )
HIS( 17 A-118 )
HIS( 17 A-117 )
HIS( 17 A-116 )
HIS( 17 A-115 )
HIS( 17 A-114 )
HIS( 17 A-113 )
SER( 17 A-112 )
HIS( 17 A-111 )
MET( 17 A-110 )
ALA( 17 A-109 )
GLN( 17 A-108 )
PHE( 17 A-107 )
PRO( 17 A-106 )
THR( 17 A-105 )
PRO( 17 A-104 )
PHE( 17 A-103 )
GLY( 17 A-102 )
GLY( 17 A-101 )
SER( 17 A-100 )
LEU( 17 A -99 )
ASP( 17 A -98 )
THR( 17 A -97 )
TRP( 17 A -96 )
ALA( 17 A -95 )
ILE( 17 A -94 )
THR( 17 A -93 )
VAL( 17 A -92 )
GLU( 17 A -91 )
GLU( 17 A -90 )
ARG( 17 A -89 )
ALA( 17 A -88 )
LYS( 17 A -87 )
HIS( 17 A -86 )
ASP( 17 A -85 )
GLN( 17 A -84 )
GLN( 17 A -83 )
PHE( 17 A -82 )
HIS( 17 A -81 )
SER( 17 A -80 )
LEU( 17 A -79 )
LYS( 17 A -78 )
PRO( 17 A -77 )
ILE( 17 A -76 )
SER( 17 A -75 )
GLY( 17 A -74 )
PHE( 17 A -73 )
ILE( 17 A -72 )
THR( 17 A -71 )
GLY( 17 A -70 )
ASP( 17 A -69 )
GLN( 17 A -68 )
ALA( 17 A -67 )
ARG( 17 A -66 )
ASN( 17 A -65 )
PHE( 17 A -64 )
PHE( 17 A -63 )
PHE( 17 A -62 )
GLN( 17 A -61 )
SER( 17 A -60 )
GLY( 17 A -59 )
LEU( 17 A -58 )
PRO( 17 A -57 )
GLN( 17 A -56 )
PRO( 17 A -55 )
VAL( 17 A -54 )
LEU( 17 A -53 )
ALA( 17 A -52 )
GLN( 17 A -51 )
ILE( 17 A -50 )
TRP( 17 A -49 )
ALA( 17 A -48 )
LEU( 17 A -47 )
ALA( 17 A -46 )
ASP( 17 A -45 )
MET( 17 A -44 )
ASN( 17 A -43 )
ASN( 17 A -42 )
ASP( 17 A -41 )
GLY( 17 A -40 )
ARG( 17 A -39 )
MET( 17 A -38 )
ASP( 17 A -37 )
GLN( 17 A -36 )
VAL( 17 A -35 )
GLU( 17 A -34 )
PHE( 17 A -33 )
SER( 17 A -32 )
ILE( 17 A -31 )
ALA( 17 A -30 )
MET( 17 A -29 )
LYS( 17 A -28 )
LEU( 17 A -27 )
ILE( 17 A -26 )
LYS( 17 A -25 )
LEU( 17 A -24 )
LYS( 17 A -23 )
LEU( 17 A -22 )
GLN( 17 A -21 )
GLY( 17 A -20 )
TYR( 17 A -19 )
GLN( 17 A -18 )
LEU( 17 A -17 )
PRO( 17 A -16 )
SER( 17 A -15 )
ALA( 17 A -14 )
LEU( 17 A -13 )
PRO( 17 A -12 )
PRO( 17 A -11 )
VAL( 17 A -10 )
MET( 17 A -9 )
LYS( 17 A -8 )
GLN( 17 A -7 )
GLN( 17 A -6 )
PRO( 17 A -5 )
VAL( 17 A -4 )
ALA( 17 A -3 )
ILE( 17 A -2 )
SER( 17 A -1 )
SER( 17 A 0 )
MET( 18 A-120 )
GLY( 18 A-119 )
HIS( 18 A-118 )
HIS( 18 A-117 )
HIS( 18 A-116 )
HIS( 18 A-115 )
HIS( 18 A-114 )
HIS( 18 A-113 )
SER( 18 A-112 )
HIS( 18 A-111 )
MET( 18 A-110 )
ALA( 18 A-109 )
GLN( 18 A-108 )
PHE( 18 A-107 )
PRO( 18 A-106 )
THR( 18 A-105 )
PRO( 18 A-104 )
PHE( 18 A-103 )
GLY( 18 A-102 )
GLY( 18 A-101 )
SER( 18 A-100 )
LEU( 18 A -99 )
ASP( 18 A -98 )
THR( 18 A -97 )
TRP( 18 A -96 )
ALA( 18 A -95 )
ILE( 18 A -94 )
THR( 18 A -93 )
VAL( 18 A -92 )
GLU( 18 A -91 )
GLU( 18 A -90 )
ARG( 18 A -89 )
ALA( 18 A -88 )
LYS( 18 A -87 )
HIS( 18 A -86 )
ASP( 18 A -85 )
GLN( 18 A -84 )
GLN( 18 A -83 )
PHE( 18 A -82 )
HIS( 18 A -81 )
SER( 18 A -80 )
LEU( 18 A -79 )
LYS( 18 A -78 )
PRO( 18 A -77 )
ILE( 18 A -76 )
SER( 18 A -75 )
GLY( 18 A -74 )
PHE( 18 A -73 )
ILE( 18 A -72 )
THR( 18 A -71 )
GLY( 18 A -70 )
ASP( 18 A -69 )
GLN( 18 A -68 )
ALA( 18 A -67 )
ARG( 18 A -66 )
ASN( 18 A -65 )
PHE( 18 A -64 )
PHE( 18 A -63 )
PHE( 18 A -62 )
GLN( 18 A -61 )
SER( 18 A -60 )
GLY( 18 A -59 )
LEU( 18 A -58 )
PRO( 18 A -57 )
GLN( 18 A -56 )
PRO( 18 A -55 )
VAL( 18 A -54 )
LEU( 18 A -53 )
ALA( 18 A -52 )
GLN( 18 A -51 )
ILE( 18 A -50 )
TRP( 18 A -49 )
ALA( 18 A -48 )
LEU( 18 A -47 )
ALA( 18 A -46 )
ASP( 18 A -45 )
MET( 18 A -44 )
ASN( 18 A -43 )
ASN( 18 A -42 )
ASP( 18 A -41 )
GLY( 18 A -40 )
ARG( 18 A -39 )
MET( 18 A -38 )
ASP( 18 A -37 )
GLN( 18 A -36 )
VAL( 18 A -35 )
GLU( 18 A -34 )
PHE( 18 A -33 )
SER( 18 A -32 )
ILE( 18 A -31 )
ALA( 18 A -30 )
MET( 18 A -29 )
LYS( 18 A -28 )
LEU( 18 A -27 )
ILE( 18 A -26 )
LYS( 18 A -25 )
LEU( 18 A -24 )
LYS( 18 A -23 )
LEU( 18 A -22 )
GLN( 18 A -21 )
GLY( 18 A -20 )
TYR( 18 A -19 )
GLN( 18 A -18 )
LEU( 18 A -17 )
PRO( 18 A -16 )
SER( 18 A -15 )
ALA( 18 A -14 )
LEU( 18 A -13 )
PRO( 18 A -12 )
PRO( 18 A -11 )
VAL( 18 A -10 )
MET( 18 A -9 )
LYS( 18 A -8 )
GLN( 18 A -7 )
GLN( 18 A -6 )
PRO( 18 A -5 )
VAL( 18 A -4 )
ALA( 18 A -3 )
ILE( 18 A -2 )
SER( 18 A -1 )
SER( 18 A 0 )
MET( 19 A-120 )
GLY( 19 A-119 )
HIS( 19 A-118 )
HIS( 19 A-117 )
HIS( 19 A-116 )
HIS( 19 A-115 )
HIS( 19 A-114 )
HIS( 19 A-113 )
SER( 19 A-112 )
HIS( 19 A-111 )
MET( 19 A-110 )
ALA( 19 A-109 )
GLN( 19 A-108 )
PHE( 19 A-107 )
PRO( 19 A-106 )
THR( 19 A-105 )
PRO( 19 A-104 )
PHE( 19 A-103 )
GLY( 19 A-102 )
GLY( 19 A-101 )
SER( 19 A-100 )
LEU( 19 A -99 )
ASP( 19 A -98 )
THR( 19 A -97 )
TRP( 19 A -96 )
ALA( 19 A -95 )
ILE( 19 A -94 )
THR( 19 A -93 )
VAL( 19 A -92 )
GLU( 19 A -91 )
GLU( 19 A -90 )
ARG( 19 A -89 )
ALA( 19 A -88 )
LYS( 19 A -87 )
HIS( 19 A -86 )
ASP( 19 A -85 )
GLN( 19 A -84 )
GLN( 19 A -83 )
PHE( 19 A -82 )
HIS( 19 A -81 )
SER( 19 A -80 )
LEU( 19 A -79 )
LYS( 19 A -78 )
PRO( 19 A -77 )
ILE( 19 A -76 )
SER( 19 A -75 )
GLY( 19 A -74 )
PHE( 19 A -73 )
ILE( 19 A -72 )
THR( 19 A -71 )
GLY( 19 A -70 )
ASP( 19 A -69 )
GLN( 19 A -68 )
ALA( 19 A -67 )
ARG( 19 A -66 )
ASN( 19 A -65 )
PHE( 19 A -64 )
PHE( 19 A -63 )
PHE( 19 A -62 )
GLN( 19 A -61 )
SER( 19 A -60 )
GLY( 19 A -59 )
LEU( 19 A -58 )
PRO( 19 A -57 )
GLN( 19 A -56 )
PRO( 19 A -55 )
VAL( 19 A -54 )
LEU( 19 A -53 )
ALA( 19 A -52 )
GLN( 19 A -51 )
ILE( 19 A -50 )
TRP( 19 A -49 )
ALA( 19 A -48 )
LEU( 19 A -47 )
ALA( 19 A -46 )
ASP( 19 A -45 )
MET( 19 A -44 )
ASN( 19 A -43 )
ASN( 19 A -42 )
ASP( 19 A -41 )
GLY( 19 A -40 )
ARG( 19 A -39 )
MET( 19 A -38 )
ASP( 19 A -37 )
GLN( 19 A -36 )
VAL( 19 A -35 )
GLU( 19 A -34 )
PHE( 19 A -33 )
SER( 19 A -32 )
ILE( 19 A -31 )
ALA( 19 A -30 )
MET( 19 A -29 )
LYS( 19 A -28 )
LEU( 19 A -27 )
ILE( 19 A -26 )
LYS( 19 A -25 )
LEU( 19 A -24 )
LYS( 19 A -23 )
LEU( 19 A -22 )
GLN( 19 A -21 )
GLY( 19 A -20 )
TYR( 19 A -19 )
GLN( 19 A -18 )
LEU( 19 A -17 )
PRO( 19 A -16 )
SER( 19 A -15 )
ALA( 19 A -14 )
LEU( 19 A -13 )
PRO( 19 A -12 )
PRO( 19 A -11 )
VAL( 19 A -10 )
MET( 19 A -9 )
LYS( 19 A -8 )
GLN( 19 A -7 )
GLN( 19 A -6 )
PRO( 19 A -5 )
VAL( 19 A -4 )
ALA( 19 A -3 )
ILE( 19 A -2 )
SER( 19 A -1 )
SER( 19 A 0 )
MET( 20 A-120 )
GLY( 20 A-119 )
HIS( 20 A-118 )
HIS( 20 A-117 )
HIS( 20 A-116 )
HIS( 20 A-115 )
HIS( 20 A-114 )
HIS( 20 A-113 )
SER( 20 A-112 )
HIS( 20 A-111 )
MET( 20 A-110 )
ALA( 20 A-109 )
GLN( 20 A-108 )
PHE( 20 A-107 )
PRO( 20 A-106 )
THR( 20 A-105 )
PRO( 20 A-104 )
PHE( 20 A-103 )
GLY( 20 A-102 )
GLY( 20 A-101 )
SER( 20 A-100 )
LEU( 20 A -99 )
ASP( 20 A -98 )
THR( 20 A -97 )
TRP( 20 A -96 )
ALA( 20 A -95 )
ILE( 20 A -94 )
THR( 20 A -93 )
VAL( 20 A -92 )
GLU( 20 A -91 )
GLU( 20 A -90 )
ARG( 20 A -89 )
ALA( 20 A -88 )
LYS( 20 A -87 )
HIS( 20 A -86 )
ASP( 20 A -85 )
GLN( 20 A -84 )
GLN( 20 A -83 )
PHE( 20 A -82 )
HIS( 20 A -81 )
SER( 20 A -80 )
LEU( 20 A -79 )
LYS( 20 A -78 )
PRO( 20 A -77 )
ILE( 20 A -76 )
SER( 20 A -75 )
GLY( 20 A -74 )
PHE( 20 A -73 )
ILE( 20 A -72 )
THR( 20 A -71 )
GLY( 20 A -70 )
ASP( 20 A -69 )
GLN( 20 A -68 )
ALA( 20 A -67 )
ARG( 20 A -66 )
ASN( 20 A -65 )
PHE( 20 A -64 )
PHE( 20 A -63 )
PHE( 20 A -62 )
GLN( 20 A -61 )
SER( 20 A -60 )
GLY( 20 A -59 )
LEU( 20 A -58 )
PRO( 20 A -57 )
GLN( 20 A -56 )
PRO( 20 A -55 )
VAL( 20 A -54 )
LEU( 20 A -53 )
ALA( 20 A -52 )
GLN( 20 A -51 )
ILE( 20 A -50 )
TRP( 20 A -49 )
ALA( 20 A -48 )
LEU( 20 A -47 )
ALA( 20 A -46 )
ASP( 20 A -45 )
MET( 20 A -44 )
ASN( 20 A -43 )
ASN( 20 A -42 )
ASP( 20 A -41 )
GLY( 20 A -40 )
ARG( 20 A -39 )
MET( 20 A -38 )
ASP( 20 A -37 )
GLN( 20 A -36 )
VAL( 20 A -35 )
GLU( 20 A -34 )
PHE( 20 A -33 )
SER( 20 A -32 )
ILE( 20 A -31 )
ALA( 20 A -30 )
MET( 20 A -29 )
LYS( 20 A -28 )
LEU( 20 A -27 )
ILE( 20 A -26 )
LYS( 20 A -25 )
LEU( 20 A -24 )
LYS( 20 A -23 )
LEU( 20 A -22 )
GLN( 20 A -21 )
GLY( 20 A -20 )
TYR( 20 A -19 )
GLN( 20 A -18 )
LEU( 20 A -17 )
PRO( 20 A -16 )
SER( 20 A -15 )
ALA( 20 A -14 )
LEU( 20 A -13 )
PRO( 20 A -12 )
PRO( 20 A -11 )
VAL( 20 A -10 )
MET( 20 A -9 )
LYS( 20 A -8 )
GLN( 20 A -7 )
GLN( 20 A -6 )
PRO( 20 A -5 )
VAL( 20 A -4 )
ALA( 20 A -3 )
ILE( 20 A -2 )
SER( 20 A -1 )
SER( 20 A 0 )
PDB Chain_ID: A
1 15
SEQRES: MET GLY HIS HIS HIS HIS HIS HIS SER HIS MET ALA GLN PHE PRO
COORDS: ... ... ... ... ... ... ... ... ... ... ... ... ... ... ...
16 30
SEQRES: THR PRO PHE GLY GLY SER LEU ASP THR TRP ALA ILE THR VAL GLU
COORDS: ... ... ... ... ... ... ... ... ... ... ... ... ... ... ...
31 45
SEQRES: GLU ARG ALA LYS HIS ASP GLN GLN PHE HIS SER LEU LYS PRO ILE
COORDS: ... ... ... ... ... ... ... ... ... ... ... ... ... ... ...
46 60
SEQRES: SER GLY PHE ILE THR GLY ASP GLN ALA ARG ASN PHE PHE PHE GLN
COORDS: ... ... ... ... ... ... ... ... ... ... ... ... ... ... ...
61 75
SEQRES: SER GLY LEU PRO GLN PRO VAL LEU ALA GLN ILE TRP ALA LEU ALA
COORDS: ... ... ... ... ... ... ... ... ... ... ... ... ... ... ...
76 90
SEQRES: ASP MET ASN ASN ASP GLY ARG MET ASP GLN VAL GLU PHE SER ILE
COORDS: ... ... ... ... ... ... ... ... ... ... ... ... ... ... ...
91 105
SEQRES: ALA MET LYS LEU ILE LYS LEU LYS LEU GLN GLY TYR GLN LEU PRO
COORDS: ... ... ... ... ... ... ... ... ... ... ... ... ... ... ...
106 120
SEQRES: SER ALA LEU PRO PRO VAL MET LYS GLN GLN PRO VAL ALA ILE SER
COORDS: ... ... ... ... ... ... ... ... ... ... ... ... ... ... ...
121 135
SEQRES: SER MET GLY HIS HIS HIS HIS HIS HIS SER HIS MET ALA GLN PHE
COORDS: ... MET GLY HIS HIS HIS HIS HIS HIS SER HIS MET ALA GLN PHE
1 14
136 150
SEQRES: PRO THR PRO PHE GLY GLY SER LEU ASP THR TRP ALA ILE THR VAL
COORDS: PRO THR PRO PHE GLY GLY SER LEU ASP THR TRP ALA ILE THR VAL
15 29
151 165
SEQRES: GLU GLU ARG ALA LYS HIS ASP GLN GLN PHE HIS SER LEU LYS PRO
COORDS: GLU GLU ARG ALA LYS HIS ASP GLN GLN PHE HIS SER LEU LYS PRO
30 44
166 180
SEQRES: ILE SER GLY PHE ILE THR GLY ASP GLN ALA ARG ASN PHE PHE PHE
COORDS: ILE SER GLY PHE ILE THR GLY ASP GLN ALA ARG ASN PHE PHE PHE
45 59
181 195
SEQRES: GLN SER GLY LEU PRO GLN PRO VAL LEU ALA GLN ILE TRP ALA LEU
COORDS: GLN SER GLY LEU PRO GLN PRO VAL LEU ALA GLN ILE TRP ALA LEU
60 74
196 210
SEQRES: ALA ASP MET ASN ASN ASP GLY ARG MET ASP GLN VAL GLU PHE SER
COORDS: ALA ASP MET ASN ASN ASP GLY ARG MET ASP GLN VAL GLU PHE SER
75 89
211 225
SEQRES: ILE ALA MET LYS LEU ILE LYS LEU LYS LEU GLN GLY TYR GLN LEU
COORDS: ILE ALA MET LYS LEU ILE LYS LEU LYS LEU GLN GLY TYR GLN LEU
90 104
226 240
SEQRES: PRO SER ALA LEU PRO PRO VAL MET LYS GLN GLN PRO VAL ALA ILE
COORDS: PRO SER ALA LEU PRO PRO VAL MET LYS GLN GLN PRO VAL ALA ILE
105 119
241 242
SEQRES: SER SER
COORDS: SER SER
120 121
==> The following residues have missing atoms:
RES MOD#C SEQ ATOMS
ASP( 1 A 23) HD2
GLU( 1 A 30) HE2
GLU( 1 A 31) HE2
ASP( 1 A 36) HD2
ASP( 1 A 52) HD2
ASP( 1 A 76) HD2
ASP( 1 A 80) HD2
ASP( 1 A 84) HD2
GLU( 1 A 87) HE2
ASP( 2 A 23) HD2
GLU( 2 A 30) HE2
GLU( 2 A 31) HE2
ASP( 2 A 36) HD2
ASP( 2 A 52) HD2
ASP( 2 A 76) HD2
ASP( 2 A 80) HD2
ASP( 2 A 84) HD2
GLU( 2 A 87) HE2
ASP( 3 A 23) HD2
GLU( 3 A 30) HE2
GLU( 3 A 31) HE2
ASP( 3 A 36) HD2
ASP( 3 A 52) HD2
ASP( 3 A 76) HD2
ASP( 3 A 80) HD2
ASP( 3 A 84) HD2
GLU( 3 A 87) HE2
ASP( 4 A 23) HD2
GLU( 4 A 30) HE2
GLU( 4 A 31) HE2
ASP( 4 A 36) HD2
ASP( 4 A 52) HD2
ASP( 4 A 76) HD2
ASP( 4 A 80) HD2
ASP( 4 A 84) HD2
GLU( 4 A 87) HE2
ASP( 5 A 23) HD2
GLU( 5 A 30) HE2
GLU( 5 A 31) HE2
ASP( 5 A 36) HD2
ASP( 5 A 52) HD2
ASP( 5 A 76) HD2
ASP( 5 A 80) HD2
ASP( 5 A 84) HD2
GLU( 5 A 87) HE2
ASP( 6 A 23) HD2
GLU( 6 A 30) HE2
GLU( 6 A 31) HE2
ASP( 6 A 36) HD2
ASP( 6 A 52) HD2
ASP( 6 A 76) HD2
ASP( 6 A 80) HD2
ASP( 6 A 84) HD2
GLU( 6 A 87) HE2
ASP( 7 A 23) HD2
GLU( 7 A 30) HE2
GLU( 7 A 31) HE2
ASP( 7 A 36) HD2
ASP( 7 A 52) HD2
ASP( 7 A 76) HD2
ASP( 7 A 80) HD2
ASP( 7 A 84) HD2
GLU( 7 A 87) HE2
ASP( 8 A 23) HD2
GLU( 8 A 30) HE2
GLU( 8 A 31) HE2
ASP( 8 A 36) HD2
ASP( 8 A 52) HD2
ASP( 8 A 76) HD2
ASP( 8 A 80) HD2
ASP( 8 A 84) HD2
GLU( 8 A 87) HE2
ASP( 9 A 23) HD2
GLU( 9 A 30) HE2
GLU( 9 A 31) HE2
ASP( 9 A 36) HD2
ASP( 9 A 52) HD2
ASP( 9 A 76) HD2
ASP( 9 A 80) HD2
ASP( 9 A 84) HD2
GLU( 9 A 87) HE2
ASP( 10 A 23) HD2
GLU( 10 A 30) HE2
GLU( 10 A 31) HE2
ASP( 10 A 36) HD2
ASP( 10 A 52) HD2
ASP( 10 A 76) HD2
ASP( 10 A 80) HD2
ASP( 10 A 84) HD2
GLU( 10 A 87) HE2
ASP( 11 A 23) HD2
GLU( 11 A 30) HE2
GLU( 11 A 31) HE2
ASP( 11 A 36) HD2
ASP( 11 A 52) HD2
ASP( 11 A 76) HD2
ASP( 11 A 80) HD2
ASP( 11 A 84) HD2
GLU( 11 A 87) HE2
ASP( 12 A 23) HD2
GLU( 12 A 30) HE2
GLU( 12 A 31) HE2
ASP( 12 A 36) HD2
ASP( 12 A 52) HD2
ASP( 12 A 76) HD2
ASP( 12 A 80) HD2
ASP( 12 A 84) HD2
GLU( 12 A 87) HE2
ASP( 13 A 23) HD2
GLU( 13 A 30) HE2
GLU( 13 A 31) HE2
ASP( 13 A 36) HD2
ASP( 13 A 52) HD2
ASP( 13 A 76) HD2
ASP( 13 A 80) HD2
ASP( 13 A 84) HD2
GLU( 13 A 87) HE2
ASP( 14 A 23) HD2
GLU( 14 A 30) HE2
GLU( 14 A 31) HE2
ASP( 14 A 36) HD2
ASP( 14 A 52) HD2
ASP( 14 A 76) HD2
ASP( 14 A 80) HD2
ASP( 14 A 84) HD2
GLU( 14 A 87) HE2
ASP( 15 A 23) HD2
GLU( 15 A 30) HE2
GLU( 15 A 31) HE2
ASP( 15 A 36) HD2
ASP( 15 A 52) HD2
ASP( 15 A 76) HD2
ASP( 15 A 80) HD2
ASP( 15 A 84) HD2
GLU( 15 A 87) HE2
ASP( 16 A 23) HD2
GLU( 16 A 30) HE2
GLU( 16 A 31) HE2
ASP( 16 A 36) HD2
ASP( 16 A 52) HD2
ASP( 16 A 76) HD2
ASP( 16 A 80) HD2
ASP( 16 A 84) HD2
GLU( 16 A 87) HE2
ASP( 17 A 23) HD2
GLU( 17 A 30) HE2
GLU( 17 A 31) HE2
ASP( 17 A 36) HD2
ASP( 17 A 52) HD2
ASP( 17 A 76) HD2
ASP( 17 A 80) HD2
ASP( 17 A 84) HD2
GLU( 17 A 87) HE2
ASP( 18 A 23) HD2
GLU( 18 A 30) HE2
GLU( 18 A 31) HE2
ASP( 18 A 36) HD2
ASP( 18 A 52) HD2
ASP( 18 A 76) HD2
ASP( 18 A 80) HD2
ASP( 18 A 84) HD2
GLU( 18 A 87) HE2
ASP( 19 A 23) HD2
GLU( 19 A 30) HE2
GLU( 19 A 31) HE2
ASP( 19 A 36) HD2
ASP( 19 A 52) HD2
ASP( 19 A 76) HD2
ASP( 19 A 80) HD2
ASP( 19 A 84) HD2
GLU( 19 A 87) HE2
ASP( 20 A 23) HD2
GLU( 20 A 30) HE2
GLU( 20 A 31) HE2
ASP( 20 A 36) HD2
ASP( 20 A 52) HD2
ASP( 20 A 76) HD2
ASP( 20 A 80) HD2
ASP( 20 A 84) HD2
GLU( 20 A 87) HE2
==> The following residues have extra atoms:
RES MOD#C SEQ ATOMS
SER( 1 A 121) O2
SER( 2 A 121) O2
SER( 3 A 121) O2
SER( 4 A 121) O2
SER( 5 A 121) O2
SER( 6 A 121) O2
SER( 7 A 121) O2
SER( 8 A 121) O2
SER( 9 A 121) O2
SER( 10 A 121) O2
SER( 11 A 121) O2
SER( 12 A 121) O2
SER( 13 A 121) O2
SER( 14 A 121) O2
SER( 15 A 121) O2
SER( 16 A 121) O2
SER( 17 A 121) O2
SER( 18 A 121) O2
SER( 19 A 121) O2
SER( 20 A 121) O2
CHECK TERMINAL ATOMS
--------------------
Terminal atom(s) showed in middle of sequence will be deleted:
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A