Detailed results of DHR29B_R3Cons_em_bcr3 by PSVS
Output from PDBStat
Constraints analysis
table of NOE constraints
# -------------- SUMMARY OF RESTRAINTS ---------------
# TOTAL NUMBER OF NOE RESTRAINTS : 793
# INTRA-RESIDUE RESTRAINTS (I=J) : 157
# SEQUENTIAL RESTRAINTS (I-J)=1 : 225
# BACKBONE-BACKBONE : 83
# BACKBONE-SIDE CHAIN : 30
# SIDE CHAIN-SIDE CHAIN : 112
# MEDIUM RANGE RESTRAINTS 1<(I-J)<5 : 75
# BACKBONE-BACKBONE : 14
# BACKBONE-SIDE CHAIN : 7
# SIDE CHAIN-SIDE CHAIN : 54
# LONG RANGE RESTRAINTS (I-J)>=5 : 336
# TOTAL HYDROGEN BOND RESTRAINTS : 0
# LONG RANGE H-BOND RESTR. (I-J)>=5 : 0
# DISULFIDE RESTRAINTS : 0
# INTRA-CHAIN RESTRAINTS : 793
# INTER-CHAIN RESTRAINTS : 0
# AMBIGUOUS RESTRAINTS : 0
# -----------------------------------------------------
# -----------------------------------------------------
# -----------------------------------------------------
# RES # INTRA INTER seq med lng InterChain
SER 1 0 0.0 0.0 0.0 0.0 0.0
SER 2 0 0.0 0.0 0.0 0.0 0.0
GLN 3 0 0.0 0.0 0.0 0.0 0.0
THR 4 0 0.0 0.0 0.0 0.0 0.0
LEU 5 0 0.0 0.0 0.0 0.0 0.0
ASP 6 0 0.0 0.0 0.0 0.0 0.0
ARG 7 0 0.5 0.0 0.0 0.5 0.0
ASP 8 0 1.5 0.5 0.0 1.0 0.0
PRO 9 0 2.5 1.0 0.0 1.5 0.0
THR 10 2 8.0 1.5 0.5 6.0 0.0
LEU 11 6 7.5 2.5 0.0 5.0 0.0
THR 12 2 6.5 3.0 0.5 3.0 0.0
LEU 13 4 12.5 3.0 0.0 9.5 0.0
SER 14 0 4.5 2.5 0.0 2.0 0.0
LEU 15 6 15.5 3.5 0.0 12.0 0.0
ILE 16 4 12.0 5.5 0.5 6.0 0.0
ALA 17 0 12.0 3.0 1.5 7.5 0.0
LYS 18 4 7.0 1.0 1.0 5.0 0.0
ASN 19 1 2.5 1.5 0.0 1.0 0.0
THR 20 1 10.5 1.0 3.5 6.0 0.0
PRO 21 0 3.5 1.5 0.0 2.0 0.0
ALA 22 0 3.0 2.0 1.0 0.0 0.0
ASN 23 1 3.0 2.0 0.0 1.0 0.0
SER 24 0 7.0 2.0 2.5 2.5 0.0
MET 25 2 7.5 2.5 0.5 4.5 0.0
ILE 26 6 18.5 4.5 4.0 10.0 0.0
MET 27 4 6.0 4.0 0.5 1.5 0.0
THR 28 2 9.5 3.0 2.0 4.5 0.0
LYS 29 1 3.0 3.0 0.0 0.0 0.0
LEU 30 6 10.5 2.5 2.0 6.0 0.0
PRO 31 0 7.0 2.5 0.0 4.5 0.0
SER 32 0 3.0 1.5 0.0 1.5 0.0
VAL 33 2 11.5 3.5 0.0 8.0 0.0
ARG 34 3 11.5 5.0 0.0 6.5 0.0
VAL 35 2 11.5 3.0 0.0 8.5 0.0
LYS 36 2 10.5 2.5 0.0 8.0 0.0
THR 37 1 12.5 3.5 0.0 9.0 0.0
GLU 38 0 8.0 2.5 0.0 5.5 0.0
GLY 39 0 2.5 1.0 0.0 1.5 0.0
TYR 40 2 4.5 2.0 0.0 2.5 0.0
ASN 41 1 6.0 2.0 2.0 2.0 0.0
PRO 42 0 1.5 1.5 0.0 0.0 0.0
SER 43 0 3.0 2.5 0.5 0.0 0.0
ILE 44 4 9.0 4.0 3.0 2.0 0.0
ASN 45 2 4.5 3.0 1.5 0.0 0.0
VAL 46 4 9.5 2.5 6.5 0.5 0.0
ASN 47 2 4.5 2.5 2.0 0.0 0.0
GLU 48 1 4.0 2.5 1.5 0.0 0.0
LEU 49 7 10.5 3.5 5.0 2.0 0.0
PHE 50 2 8.0 2.0 0.0 6.0 0.0
ALA 51 0 9.0 0.5 0.0 8.5 0.0
TYR 52 2 11.0 2.5 0.0 8.5 0.0
VAL 53 2 14.5 4.5 2.0 8.0 0.0
ASP 54 0 5.0 3.0 0.5 1.5 0.0
LEU 55 6 15.5 1.5 2.0 12.0 0.0
SER 56 0 3.5 1.5 0.5 1.5 0.0
GLY 57 0 1.5 1.5 0.0 0.0 0.0
SER 58 0 3.0 1.5 0.0 1.5 0.0
GLU 59 1 1.5 1.5 0.0 0.0 0.0
PRO 60 0 3.0 1.0 0.0 2.0 0.0
GLY 61 0 3.0 1.0 0.0 2.0 0.0
GLU 62 1 5.0 1.5 0.0 3.5 0.0
HIS 63 0 5.0 1.5 1.0 2.5 0.0
ASP 64 0 3.5 1.0 0.0 2.5 0.0
TYR 65 3 11.5 1.0 1.0 9.5 0.0
GLU 66 2 5.5 2.0 0.0 3.5 0.0
VAL 67 1 10.5 4.0 0.5 6.0 0.0
LYS 68 3 5.5 4.0 0.0 1.5 0.0
VAL 69 2 9.0 3.5 0.5 5.0 0.0
GLU 70 1 5.5 3.0 0.0 2.5 0.0
PRO 71 0 3.0 2.0 0.0 1.0 0.0
ILE 72 3 7.0 1.5 4.0 1.5 0.0
PRO 73 0 1.5 1.0 0.5 0.0 0.0
ASN 74 1 1.0 1.0 0.0 0.0 0.0
ILE 75 5 14.5 2.5 4.5 7.5 0.0
LYS 76 3 7.5 4.0 1.0 2.5 0.0
ILE 77 4 13.5 5.5 1.5 6.5 0.0
VAL 78 2 16.5 6.0 1.0 9.5 0.0
GLU 79 1 7.5 4.0 1.5 2.0 0.0
ILE 80 3 5.5 3.5 0.5 1.5 0.0
SER 81 0 4.5 3.0 0.5 1.0 0.0
PRO 82 0 7.0 2.5 2.5 2.0 0.0
ARG 83 4 6.5 5.0 1.0 0.5 0.0
VAL 84 1 15.0 7.0 2.0 6.0 0.0
VAL 85 2 14.0 6.5 2.5 5.0 0.0
THR 86 2 9.0 4.5 1.0 3.5 0.0
LEU 87 6 14.0 3.0 1.0 10.0 0.0
GLN 88 2 8.0 2.5 0.0 5.5 0.0
LEU 89 6 19.0 3.5 0.0 15.5 0.0
GLU 90 0 6.5 3.0 0.0 3.5 0.0
HIS 91 1 2.5 1.5 0.0 1.0 0.0
HIS 92 0 3.5 1.0 0.0 2.5 0.0
HIS 93 0 0.0 0.0 0.0 0.0 0.0
HIS 94 0 0.0 0.0 0.0 0.0 0.0
HIS 95 0 0.0 0.0 0.0 0.0 0.0
HIS 96 0 0.0 0.0 0.0 0.0 0.0
# TOTAL 157 636.0 225.0 75.0 336.0 0.0
# TOTAL NUMBER OF RESTRAINTS (CHECKING): 793.0
List of conformationally-resticting NOE constraints
assign ((resid 19 and name HN )) ( (resid 20 and name HN )) 1.80 0.00 1.70
assign ((resid 23 and name HN )) ( (resid 24 and name HN )) 1.80 0.00 3.20
assign ((resid 27 and name HN )) ( (resid 28 and name HN )) 1.80 0.00 1.70
assign ((resid 28 and name HN )) ( (resid 29 and name HN )) 1.80 0.00 3.20
assign ((resid 39 and name HN )) ( (resid 40 and name HN )) 1.80 0.00 3.20
assign ((resid 40 and name HN )) ( (resid 41 and name HN )) 1.80 0.00 3.20
assign ((resid 43 and name HN )) ( (resid 44 and name HN )) 1.80 0.00 1.70
assign ((resid 44 and name HN )) ( (resid 45 and name HN )) 1.80 0.00 3.20
assign ((resid 46 and name HN )) ( (resid 47 and name HN )) 1.80 0.00 1.70
assign ((resid 47 and name HN )) ( (resid 48 and name HN )) 1.80 0.00 1.70
assign ((resid 48 and name HN )) ( (resid 49 and name HN )) 1.80 0.00 1.70
assign ((resid 54 and name HN )) ( (resid 55 and name HN )) 1.80 0.00 3.20
assign ((resid 55 and name HN )) ( (resid 56 and name HN )) 1.80 0.00 3.20
assign ((resid 56 and name HN )) ( (resid 57 and name HN )) 1.80 0.00 3.20
assign ((resid 57 and name HN )) ( (resid 58 and name HN )) 1.80 0.00 3.20
assign ((resid 58 and name HN )) ( (resid 59 and name HN )) 1.80 0.00 3.20
assign ((resid 69 and name HN )) ( (resid 70 and name HN )) 1.80 0.00 3.20
assign ((resid 74 and name HN )) ( (resid 75 and name HN )) 1.80 0.00 3.20
assign ((resid 79 and name HN )) ( (resid 80 and name HN )) 1.80 0.00 3.20
assign ((resid 83 and name HN )) ( (resid 84 and name HN )) 1.80 0.00 1.20
assign ((resid 90 and name HN )) ( (resid 91 and name HN )) 1.80 0.00 3.20
assign ((resid 91 and name HN )) ( (resid 92 and name HN )) 1.80 0.00 3.20
assign ((resid 78 and name HN )) ( (resid 79 and name HN )) 1.80 0.00 1.20
assign ((resid 46 and name HN )) ( (resid 48 and name HN )) 1.80 0.00 3.20
assign ((resid 47 and name HN )) ( (resid 49 and name HN )) 1.80 0.00 3.20
assign ((resid 9 and name HA )) ( (resid 10 and name HN )) 1.80 0.00 1.10
assign ((resid 10 and name HA )) ( (resid 11 and name HN )) 1.80 0.00 1.70
assign ((resid 11 and name HA )) ( (resid 12 and name HN )) 1.80 0.00 1.70
assign ((resid 12 and name HA )) ( (resid 13 and name HN )) 1.80 0.00 1.70
assign ((resid 13 and name HA )) ( (resid 14 and name HN )) 1.80 0.00 1.10
assign ((resid 14 and name HA )) ( (resid 15 and name HN )) 1.80 0.00 1.10
assign ((resid 15 and name HA )) ( (resid 16 and name HN )) 1.80 0.00 1.70
assign ((resid 16 and name HA )) ( (resid 17 and name HN )) 1.80 0.00 1.10
assign ((resid 18 and name HA )) ( (resid 19 and name HN )) 1.80 0.00 1.70
assign ((resid 21 and name HA )) ( (resid 22 and name HN )) 1.80 0.00 1.10
assign ((resid 23 and name HA )) ( (resid 24 and name HN )) 1.80 0.00 1.70
assign ((resid 24 and name HA )) ( (resid 25 and name HN )) 1.80 0.00 1.70
assign ((resid 25 and name HA )) ( (resid 26 and name HN )) 1.80 0.00 1.10
assign ((resid 26 and name HA )) ( (resid 27 and name HN )) 1.80 0.00 1.70
assign ((resid 28 and name HA )) ( (resid 29 and name HN )) 1.80 0.00 1.10
assign ((resid 29 and name HA )) ( (resid 30 and name HN )) 1.80 0.00 1.10
assign ((resid 31 and name HA )) ( (resid 32 and name HN )) 1.80 0.00 1.10
assign ((resid 32 and name HA )) ( (resid 33 and name HN )) 1.80 0.00 1.70
assign ((resid 33 and name HA )) ( (resid 34 and name HN )) 1.80 0.00 1.70
assign ((resid 34 and name HA )) ( (resid 35 and name HN )) 1.80 0.00 1.10
assign ((resid 35 and name HA )) ( (resid 36 and name HN )) 1.80 0.00 1.70
assign ((resid 36 and name HA )) ( (resid 37 and name HN )) 1.80 0.00 1.10
assign ((resid 37 and name HA )) ( (resid 38 and name HN )) 1.80 0.00 1.70
assign ((resid 38 and name HA )) ( (resid 39 and name HN )) 1.80 0.00 1.10
assign ((resid 40 and name HA )) ( (resid 41 and name HN )) 1.80 0.00 1.10
assign ((resid 44 and name HA )) ( (resid 45 and name HN )) 1.80 0.00 1.10
assign ((resid 45 and name HA )) ( (resid 46 and name HN )) 1.80 0.00 1.70
assign ((resid 49 and name HA )) ( (resid 50 and name HN )) 1.80 0.00 1.10
assign ((resid 50 and name HA )) ( (resid 51 and name HN )) 1.80 0.00 1.70
assign ((resid 52 and name HA )) ( (resid 53 and name HN )) 1.80 0.00 1.70
assign ((resid 53 and name HA )) ( (resid 54 and name HN )) 1.80 0.00 1.70
assign ((resid 54 and name HA )) ( (resid 55 and name HN )) 1.80 0.00 1.70
assign ((resid 56 and name HA )) ( (resid 57 and name HN )) 1.80 0.00 1.70
assign ((resid 58 and name HA )) ( (resid 59 and name HN )) 1.80 0.00 1.70
assign ((resid 60 and name HA )) ( (resid 61 and name HN )) 1.80 0.00 1.70
assign ((resid 61 and name HA# )) ( (resid 62 and name HN )) 1.80 0.00 1.70
assign ((resid 62 and name HA )) ( (resid 63 and name HN )) 1.80 0.00 1.70
assign ((resid 63 and name HA )) ( (resid 64 and name HN )) 1.80 0.00 1.10
assign ((resid 64 and name HA )) ( (resid 65 and name HN )) 1.80 0.00 1.10
assign ((resid 65 and name HA )) ( (resid 66 and name HN )) 1.80 0.00 1.70
assign ((resid 66 and name HA )) ( (resid 67 and name HN )) 1.80 0.00 1.70
assign ((resid 67 and name HA )) ( (resid 68 and name HN )) 1.80 0.00 1.70
assign ((resid 68 and name HA )) ( (resid 69 and name HN )) 1.80 0.00 1.70
assign ((resid 69 and name HA )) ( (resid 70 and name HN )) 1.80 0.00 1.10
assign ((resid 71 and name HA )) ( (resid 72 and name HN )) 1.80 0.00 1.70
assign ((resid 73 and name HA )) ( (resid 74 and name HN )) 1.80 0.00 1.10
assign ((resid 75 and name HA )) ( (resid 76 and name HN )) 1.80 0.00 1.70
assign ((resid 76 and name HA )) ( (resid 77 and name HN )) 1.80 0.00 1.10
assign ((resid 77 and name HA )) ( (resid 78 and name HN )) 1.80 0.00 1.70
assign ((resid 79 and name HA )) ( (resid 80 and name HN )) 1.80 0.00 1.10
assign ((resid 80 and name HA )) ( (resid 81 and name HN )) 1.80 0.00 1.70
assign ((resid 82 and name HA )) ( (resid 83 and name HN )) 1.80 0.00 1.70
assign ((resid 84 and name HA )) ( (resid 85 and name HN )) 1.80 0.00 1.10
assign ((resid 85 and name HA )) ( (resid 86 and name HN )) 1.80 0.00 1.70
assign ((resid 86 and name HA )) ( (resid 87 and name HN )) 1.80 0.00 1.10
assign ((resid 87 and name HA )) ( (resid 88 and name HN )) 1.80 0.00 1.70
assign ((resid 88 and name HA )) ( (resid 89 and name HN )) 1.80 0.00 1.70
assign ((resid 89 and name HA )) ( (resid 90 and name HN )) 1.80 0.00 1.70
assign ((resid 91 and name HA )) ( (resid 92 and name HN )) 1.80 0.00 1.70
assign ((resid 18 and name HA )) ( (resid 20 and name HN )) 1.80 0.00 3.20
assign ((resid 22 and name HA )) ( (resid 24 and name HN )) 1.80 0.00 3.20
assign ((resid 41 and name HA )) ( (resid 43 and name HN )) 1.80 0.00 3.20
assign ((resid 45 and name HA )) ( (resid 47 and name HN )) 1.80 0.00 3.20
assign ((resid 46 and name HA )) ( (resid 48 and name HN )) 1.80 0.00 3.20
assign ((resid 47 and name HA )) ( (resid 49 and name HN )) 1.80 0.00 3.20
assign ((resid 54 and name HA )) ( (resid 56 and name HN )) 1.80 0.00 3.20
assign ((resid 73 and name HA )) ( (resid 75 and name HN )) 1.80 0.00 3.20
assign ((resid 77 and name HA )) ( (resid 79 and name HN )) 1.80 0.00 3.20
assign ((resid 81 and name HA )) ( (resid 83 and name HN )) 1.80 0.00 3.20
assign ((resid 82 and name HA )) ( (resid 84 and name HN )) 1.80 0.00 3.20
assign ((resid 46 and name HA )) ( (resid 49 and name HN )) 1.80 0.00 3.20
assign ((resid 16 and name HB )) ( (resid 17 and name HN )) 1.80 0.00 1.70
assign ((resid 26 and name HB )) ( (resid 27 and name HN )) 1.80 0.00 3.20
assign ((resid 28 and name HB )) ( (resid 29 and name HN )) 1.80 0.00 3.20
assign ((resid 33 and name HB )) ( (resid 34 and name HN )) 1.80 0.00 3.20
assign ((resid 37 and name HB )) ( (resid 38 and name HN )) 1.80 0.00 1.70
assign ((resid 44 and name HB )) ( (resid 45 and name HN )) 1.80 0.00 3.20
assign ((resid 46 and name HB )) ( (resid 47 and name HN )) 1.80 0.00 3.20
assign ((resid 53 and name HB )) ( (resid 54 and name HN )) 1.80 0.00 3.20
assign ((resid 77 and name HB )) ( (resid 78 and name HN )) 1.80 0.00 3.20
assign ((resid 78 and name HB )) ( (resid 79 and name HN )) 1.80 0.00 3.20
assign ((resid 80 and name HB )) ( (resid 81 and name HN )) 1.80 0.00 3.20
assign ((resid 83 and name HB# )) ( (resid 84 and name HN )) 1.80 0.00 1.70
assign ((resid 84 and name HB )) ( (resid 85 and name HN )) 1.80 0.00 3.20
assign ((resid 85 and name HB )) ( (resid 86 and name HN )) 1.80 0.00 3.20
assign ((resid 86 and name HB )) ( (resid 87 and name HN )) 1.80 0.00 3.20
assign ((resid 10 and name HG2# )) ( (resid 11 and name HN )) 1.80 0.00 3.20
assign ((resid 11 and name HG )) ( (resid 12 and name HN )) 1.80 0.00 3.20
assign ((resid 11 and name HD2# )) ( (resid 12 and name HN )) 1.80 0.00 3.20
assign ((resid 12 and name HG2# )) ( (resid 13 and name HN )) 1.80 0.00 3.20
assign ((resid 13 and name HD2# )) ( (resid 14 and name HN )) 1.80 0.00 3.20
assign ((resid 15 and name HG )) ( (resid 16 and name HN )) 1.80 0.00 3.20
assign ((resid 15 and name HD1# )) ( (resid 16 and name HN )) 1.80 0.00 3.20
assign ((resid 16 and name HG1# )) ( (resid 17 and name HN )) 1.80 0.00 3.20
assign ((resid 16 and name HG2# )) ( (resid 17 and name HN )) 1.80 0.00 3.20
assign ((resid 16 and name HD1# )) ( (resid 17 and name HN )) 1.80 0.00 3.20
assign ((resid 18 and name HG# )) ( (resid 19 and name HN )) 1.80 0.00 3.20
assign ((resid 25 and name HG# )) ( (resid 26 and name HN )) 1.80 0.00 3.20
assign ((resid 26 and name HG1# )) ( (resid 27 and name HN )) 1.80 0.00 3.20
assign ((resid 26 and name HG2# )) ( (resid 27 and name HN )) 1.80 0.00 3.20
assign ((resid 28 and name HG2# )) ( (resid 29 and name HN )) 1.80 0.00 3.20
assign ((resid 29 and name HG# )) ( (resid 30 and name HN )) 1.80 0.00 3.20
assign ((resid 31 and name HG# )) ( (resid 32 and name HN )) 1.80 0.00 3.20
assign ((resid 33 and name HG1# )) ( (resid 34 and name HN )) 1.80 0.00 3.20
assign ((resid 33 and name HG2# )) ( (resid 34 and name HN )) 1.80 0.00 3.20
assign ((resid 34 and name HG# )) ( (resid 35 and name HN )) 1.80 0.00 3.20
assign ((resid 35 and name HG1# )) ( (resid 36 and name HN )) 1.80 0.00 3.20
assign ((resid 36 and name HG# )) ( (resid 37 and name HN )) 1.80 0.00 3.20
assign ((resid 36 and name HD# )) ( (resid 37 and name HN )) 1.80 0.00 3.20
assign ((resid 37 and name HG2# )) ( (resid 38 and name HN )) 1.80 0.00 3.20
assign ((resid 40 and name HD# )) ( (resid 41 and name HN )) 1.80 0.00 3.20
assign ((resid 42 and name HG# )) ( (resid 43 and name HN )) 1.80 0.00 3.20
assign ((resid 42 and name HD# )) ( (resid 43 and name HN )) 1.80 0.00 3.20
assign ((resid 44 and name HG1# )) ( (resid 45 and name HN )) 1.80 0.00 3.20
assign ((resid 44 and name HG2# )) ( (resid 45 and name HN )) 1.80 0.00 3.20
assign ((resid 46 and name HG1# )) ( (resid 47 and name HN )) 1.80 0.00 3.20
assign ((resid 46 and name HG2# )) ( (resid 47 and name HN )) 1.80 0.00 3.20
assign ((resid 48 and name HG# )) ( (resid 49 and name HN )) 1.80 0.00 3.20
assign ((resid 49 and name HD1# )) ( (resid 50 and name HN )) 1.80 0.00 3.20
assign ((resid 49 and name HD2# )) ( (resid 50 and name HN )) 1.80 0.00 3.20
assign ((resid 52 and name HD# )) ( (resid 53 and name HN )) 1.80 0.00 3.20
assign ((resid 53 and name HG1# )) ( (resid 54 and name HN )) 1.80 0.00 3.20
assign ((resid 53 and name HG2# )) ( (resid 54 and name HN )) 1.80 0.00 3.20
assign ((resid 62 and name HG# )) ( (resid 63 and name HN )) 1.80 0.00 3.20
assign ((resid 66 and name HG# )) ( (resid 67 and name HN )) 1.80 0.00 3.20
assign ((resid 67 and name HG1# )) ( (resid 68 and name HN )) 1.80 0.00 3.20
assign ((resid 67 and name HG2# )) ( (resid 68 and name HN )) 1.80 0.00 3.20
assign ((resid 68 and name HG# )) ( (resid 69 and name HN )) 1.80 0.00 3.20
assign ((resid 69 and name HG1# )) ( (resid 70 and name HN )) 1.80 0.00 3.20
assign ((resid 69 and name HG2# )) ( (resid 70 and name HN )) 1.80 0.00 3.20
assign ((resid 75 and name HG2# )) ( (resid 76 and name HN )) 1.80 0.00 3.20
assign ((resid 75 and name HD1# )) ( (resid 76 and name HN )) 1.80 0.00 3.20
assign ((resid 76 and name HG# )) ( (resid 77 and name HN )) 1.80 0.00 3.20
assign ((resid 76 and name HD# )) ( (resid 77 and name HN )) 1.80 0.00 3.20
assign ((resid 77 and name HG1# )) ( (resid 78 and name HN )) 1.80 0.00 3.20
assign ((resid 77 and name HG2# )) ( (resid 78 and name HN )) 1.80 0.00 3.20
assign ((resid 77 and name HD1# )) ( (resid 78 and name HN )) 1.80 0.00 3.20
assign ((resid 78 and name HG1# )) ( (resid 79 and name HN )) 1.80 0.00 3.20
assign ((resid 78 and name HG2# )) ( (resid 79 and name HN )) 1.80 0.00 3.20
assign ((resid 79 and name HG# )) ( (resid 80 and name HN )) 1.80 0.00 3.20
assign ((resid 80 and name HG2# )) ( (resid 81 and name HN )) 1.80 0.00 3.20
assign ((resid 84 and name HG1# )) ( (resid 85 and name HN )) 1.80 0.00 3.20
assign ((resid 84 and name HG2# )) ( (resid 85 and name HN )) 1.80 0.00 3.20
assign ((resid 85 and name HG1# )) ( (resid 86 and name HN )) 1.80 0.00 3.20
assign ((resid 85 and name HG2# )) ( (resid 86 and name HN )) 1.80 0.00 3.20
assign ((resid 86 and name HG2# )) ( (resid 87 and name HN )) 1.80 0.00 3.20
assign ((resid 87 and name HD2# )) ( (resid 88 and name HN )) 1.80 0.00 3.20
assign ((resid 88 and name HG# )) ( (resid 89 and name HN )) 1.80 0.00 3.20
assign ((resid 89 and name HG )) ( (resid 90 and name HN )) 1.80 0.00 3.20
assign ((resid 89 and name HD1# )) ( (resid 90 and name HN )) 1.80 0.00 3.20
assign ((resid 89 and name HD2# )) ( (resid 90 and name HN )) 1.80 0.00 3.20
assign ((resid 8 and name HN )) ( (resid 9 and name HD# )) 1.80 0.00 3.20
assign ((resid 15 and name HN )) ( (resid 16 and name HG2# )) 1.80 0.00 3.20
assign ((resid 24 and name HN )) ( (resid 25 and name HB# )) 1.80 0.00 3.20
assign ((resid 41 and name HN )) ( (resid 42 and name HD# )) 1.80 0.00 3.20
assign ((resid 43 and name HN )) ( (resid 44 and name HB )) 1.80 0.00 3.20
assign ((resid 43 and name HN )) ( (resid 44 and name HG1# )) 1.80 0.00 3.20
assign ((resid 48 and name HN )) ( (resid 49 and name HG )) 1.80 0.00 3.20
assign ((resid 48 and name HN )) ( (resid 49 and name HD2# )) 1.80 0.00 3.20
assign ((resid 52 and name HN )) ( (resid 53 and name HG1# )) 1.80 0.00 3.20
assign ((resid 83 and name HN )) ( (resid 84 and name HG2# )) 1.80 0.00 3.20
assign ((resid 84 and name HN )) ( (resid 85 and name HG1# )) 1.80 0.00 3.20
assign ((resid 22 and name HB# )) ( (resid 24 and name HN )) 1.80 0.00 3.20
assign ((resid 26 and name HB )) ( (resid 28 and name HN )) 1.80 0.00 3.20
assign ((resid 45 and name HB# )) ( (resid 47 and name HN )) 1.80 0.00 3.20
assign ((resid 82 and name HB# )) ( (resid 84 and name HN )) 1.80 0.00 3.20
assign ((resid 10 and name HG2# )) ( (resid 12 and name HN )) 1.80 0.00 3.20
assign ((resid 26 and name HG2# )) ( (resid 28 and name HN )) 1.80 0.00 3.20
assign ((resid 44 and name HG2# )) ( (resid 46 and name HN )) 1.80 0.00 3.20
assign ((resid 67 and name HG1# )) ( (resid 69 and name HN )) 1.80 0.00 3.20
assign ((resid 77 and name HG2# )) ( (resid 79 and name HN )) 1.80 0.00 3.20
assign ((resid 77 and name HD1# )) ( (resid 79 and name HN )) 1.80 0.00 3.20
assign ((resid 84 and name HG1# )) ( (resid 86 and name HN )) 1.80 0.00 3.20
assign ((resid 17 and name HB# )) ( (resid 20 and name HN )) 1.80 0.00 3.20
assign ((resid 45 and name HB# )) ( (resid 48 and name HN )) 1.80 0.00 3.20
assign ((resid 72 and name HB )) ( (resid 75 and name HN )) 1.80 0.00 3.20
assign ((resid 72 and name HG2# )) ( (resid 75 and name HN )) 1.80 0.00 3.20
assign ((resid 20 and name HG2# )) ( (resid 24 and name HN )) 1.80 0.00 3.20
assign ((resid 17 and name HA )) ( (resid 20 and name HB )) 1.80 0.00 3.20
assign ((resid 46 and name HA )) ( (resid 49 and name HB# )) 1.80 0.00 3.20
assign ((resid 46 and name HA )) ( (resid 49 and name HG )) 1.80 0.00 3.20
assign ((resid 46 and name HA )) ( (resid 49 and name HD1# )) 1.80 0.00 3.20
assign ((resid 46 and name HA )) ( (resid 49 and name HD2# )) 1.80 0.00 3.20
assign ((resid 11 and name HN )) ( (resid 35 and name HN )) 1.80 0.00 3.20
assign ((resid 13 and name HN )) ( (resid 33 and name HN )) 1.80 0.00 3.20
assign ((resid 15 and name HN )) ( (resid 33 and name HN )) 1.80 0.00 3.20
assign ((resid 16 and name HN )) ( (resid 53 and name HN )) 1.80 0.00 3.20
assign ((resid 18 and name HN )) ( (resid 53 and name HN )) 1.80 0.00 3.20
assign ((resid 18 and name HN )) ( (resid 55 and name HN )) 1.80 0.00 3.20
assign ((resid 25 and name HN )) ( (resid 92 and name HN )) 1.80 0.00 3.20
assign ((resid 28 and name HN )) ( (resid 88 and name HN )) 1.80 0.00 3.20
assign ((resid 36 and name HN )) ( (resid 79 and name HN )) 1.80 0.00 3.20
assign ((resid 52 and name HN )) ( (resid 68 and name HN )) 1.80 0.00 3.20
assign ((resid 54 and name HN )) ( (resid 66 and name HN )) 1.80 0.00 3.20
assign ((resid 63 and name HN )) ( (resid 87 and name HN )) 1.80 0.00 3.20
assign ((resid 65 and name HN )) ( (resid 85 and name HN )) 1.80 0.00 1.70
assign ((resid 65 and name HN )) ( (resid 86 and name HN )) 1.80 0.00 3.20
assign ((resid 67 and name HN )) ( (resid 85 and name HN )) 1.80 0.00 3.20
assign ((resid 10 and name HA )) ( (resid 35 and name HN )) 1.80 0.00 3.20
assign ((resid 10 and name HA )) ( (resid 37 and name HN )) 1.80 0.00 3.20
assign ((resid 12 and name HA )) ( (resid 35 and name HN )) 1.80 0.00 3.20
assign ((resid 14 and name HA )) ( (resid 32 and name HN )) 1.80 0.00 3.20
assign ((resid 14 and name HA )) ( (resid 33 and name HN )) 1.80 0.00 3.20
assign ((resid 15 and name HA )) ( (resid 51 and name HN )) 1.80 0.00 3.20
assign ((resid 17 and name HA )) ( (resid 53 and name HN )) 1.80 0.00 3.20
assign ((resid 24 and name HA )) ( (resid 92 and name HN )) 1.80 0.00 3.20
assign ((resid 26 and name HA )) ( (resid 90 and name HN )) 1.80 0.00 3.20
assign ((resid 37 and name HA )) ( (resid 78 and name HN )) 1.80 0.00 1.70
assign ((resid 39 and name HA# )) ( (resid 76 and name HN )) 1.80 0.00 3.20
assign ((resid 51 and name HA )) ( (resid 70 and name HN )) 1.80 0.00 3.20
assign ((resid 62 and name HA )) ( (resid 87 and name HN )) 1.80 0.00 3.20
assign ((resid 62 and name HA )) ( (resid 89 and name HN )) 1.80 0.00 3.20
assign ((resid 63 and name HA )) ( (resid 87 and name HN )) 1.80 0.00 3.20
assign ((resid 64 and name HA )) ( (resid 85 and name HN )) 1.80 0.00 3.20
assign ((resid 64 and name HA )) ( (resid 87 and name HN )) 1.80 0.00 3.20
assign ((resid 66 and name HA )) ( (resid 85 and name HN )) 1.80 0.00 3.20
assign ((resid 11 and name HN )) ( (resid 34 and name HA )) 1.80 0.00 3.20
assign ((resid 11 and name HN )) ( (resid 36 and name HA )) 1.80 0.00 3.20
assign ((resid 13 and name HN )) ( (resid 34 and name HA )) 1.80 0.00 3.20
assign ((resid 15 and name HN )) ( (resid 32 and name HA )) 1.80 0.00 3.20
assign ((resid 16 and name HN )) ( (resid 52 and name HA )) 1.80 0.00 3.20
assign ((resid 18 and name HN )) ( (resid 54 and name HA )) 1.80 0.00 3.20
assign ((resid 25 and name HN )) ( (resid 89 and name HA )) 1.80 0.00 3.20
assign ((resid 25 and name HN )) ( (resid 91 and name HA )) 1.80 0.00 3.20
assign ((resid 27 and name HN )) ( (resid 89 and name HA )) 1.80 0.00 3.20
assign ((resid 36 and name HN )) ( (resid 79 and name HA )) 1.80 0.00 3.20
assign ((resid 38 and name HN )) ( (resid 77 and name HA )) 1.80 0.00 3.20
assign ((resid 40 and name HN )) ( (resid 75 and name HA )) 1.80 0.00 3.20
assign ((resid 52 and name HN )) ( (resid 69 and name HA )) 1.80 0.00 3.20
assign ((resid 61 and name HN )) ( (resid 90 and name HA )) 1.80 0.00 3.20
assign ((resid 63 and name HN )) ( (resid 86 and name HA )) 1.80 0.00 3.20
assign ((resid 63 and name HN )) ( (resid 88 and name HA )) 1.80 0.00 3.20
assign ((resid 65 and name HN )) ( (resid 84 and name HA )) 1.80 0.00 3.20
assign ((resid 65 and name HN )) ( (resid 86 and name HA )) 1.80 0.00 3.20
assign ((resid 67 and name HN )) ( (resid 83 and name HA )) 1.80 0.00 3.20
assign ((resid 67 and name HN )) ( (resid 84 and name HA )) 1.80 0.00 1.70
assign ((resid 8 and name HA )) ( (resid 38 and name HA )) 1.80 0.00 3.20
assign ((resid 10 and name HA )) ( (resid 36 and name HA )) 1.80 0.00 1.70
assign ((resid 12 and name HA )) ( (resid 34 and name HA )) 1.80 0.00 3.20
assign ((resid 24 and name HA )) ( (resid 91 and name HA )) 1.80 0.00 3.20
assign ((resid 26 and name HA )) ( (resid 89 and name HA )) 1.80 0.00 3.20
assign ((resid 37 and name HA )) ( (resid 77 and name HA )) 1.80 0.00 3.20
assign ((resid 39 and name HA# )) ( (resid 75 and name HA )) 1.80 0.00 3.20
assign ((resid 51 and name HA )) ( (resid 69 and name HA )) 1.80 0.00 3.20
assign ((resid 62 and name HA )) ( (resid 88 and name HA )) 1.80 0.00 1.70
assign ((resid 64 and name HA )) ( (resid 86 and name HA )) 1.80 0.00 1.70
assign ((resid 66 and name HA )) ( (resid 84 and name HA )) 1.80 0.00 3.20
assign ((resid 35 and name HA )) ( (resid 80 and name HA )) 1.80 0.00 3.20
assign ((resid 10 and name HG2# )) ( (resid 35 and name HN )) 1.80 0.00 3.20
assign ((resid 10 and name HG2# )) ( (resid 37 and name HN )) 1.80 0.00 3.20
assign ((resid 12 and name HG2# )) ( (resid 33 and name HN )) 1.80 0.00 3.20
assign ((resid 13 and name HB# )) ( (resid 33 and name HN )) 1.80 0.00 3.20
assign ((resid 13 and name HB# )) ( (resid 51 and name HN )) 1.80 0.00 3.20
assign ((resid 13 and name HD1# )) ( (resid 50 and name HN )) 1.80 0.00 3.20
assign ((resid 13 and name HD1# )) ( (resid 51 and name HN )) 1.80 0.00 3.20
assign ((resid 13 and name HD2# )) ( (resid 51 and name HN )) 1.80 0.00 3.20
assign ((resid 15 and name HB# )) ( (resid 33 and name HN )) 1.80 0.00 3.20
assign ((resid 15 and name HD1# )) ( (resid 52 and name HN )) 1.80 0.00 3.20
assign ((resid 15 and name HD1# )) ( (resid 53 and name HN )) 1.80 0.00 3.20
assign ((resid 16 and name HG1# )) ( (resid 53 and name HN )) 1.80 0.00 3.20
assign ((resid 18 and name HB# )) ( (resid 55 and name HN )) 1.80 0.00 3.20
assign ((resid 19 and name HB# )) ( (resid 56 and name HN )) 1.80 0.00 3.20
assign ((resid 20 and name HG2# )) ( (resid 26 and name HN )) 1.80 0.00 3.20
assign ((resid 21 and name HG# )) ( (resid 58 and name HN )) 1.80 0.00 3.20
assign ((resid 23 and name HB# )) ( (resid 92 and name HN )) 1.80 0.00 3.20
assign ((resid 25 and name HB# )) ( (resid 90 and name HN )) 1.80 0.00 3.20
assign ((resid 25 and name HG# )) ( (resid 90 and name HN )) 1.80 0.00 3.20
assign ((resid 26 and name HG1# )) ( (resid 90 and name HN )) 1.80 0.00 3.20
assign ((resid 26 and name HG2# )) ( (resid 88 and name HN )) 1.80 0.00 3.20
assign ((resid 28 and name HB )) ( (resid 88 and name HN )) 1.80 0.00 3.20
assign ((resid 28 and name HG2# )) ( (resid 88 and name HN )) 1.80 0.00 3.20
assign ((resid 35 and name HG1# )) ( (resid 79 and name HN )) 1.80 0.00 3.20
assign ((resid 36 and name HB# )) ( (resid 78 and name HN )) 1.80 0.00 3.20
assign ((resid 37 and name HB )) ( (resid 76 and name HN )) 1.80 0.00 3.20
assign ((resid 37 and name HB )) ( (resid 78 and name HN )) 1.80 0.00 3.20
assign ((resid 37 and name HG2# )) ( (resid 78 and name HN )) 1.80 0.00 3.20
assign ((resid 38 and name HB# )) ( (resid 76 and name HN )) 1.80 0.00 3.20
assign ((resid 52 and name HD# )) ( (resid 70 and name HN )) 1.80 0.00 3.20
assign ((resid 52 and name HE# )) ( (resid 70 and name HN )) 1.80 0.00 3.20
assign ((resid 53 and name HG1# )) ( (resid 66 and name HN )) 1.80 0.00 3.20
assign ((resid 53 and name HG1# )) ( (resid 68 and name HN )) 1.80 0.00 3.20
assign ((resid 65 and name HD# )) ( (resid 87 and name HN )) 1.80 0.00 3.20
assign ((resid 65 and name HE# )) ( (resid 87 and name HN )) 1.80 0.00 3.20
assign ((resid 67 and name HG2# )) ( (resid 84 and name HN )) 1.80 0.00 3.20
assign ((resid 67 and name HG2# )) ( (resid 85 and name HN )) 1.80 0.00 3.20
assign ((resid 11 and name HN )) ( (resid 35 and name HB )) 1.80 0.00 3.20
assign ((resid 11 and name HN )) ( (resid 35 and name HG2# )) 1.80 0.00 3.20
assign ((resid 11 and name HN )) ( (resid 37 and name HG2# )) 1.80 0.00 3.20
assign ((resid 13 and name HN )) ( (resid 33 and name HB )) 1.80 0.00 3.20
assign ((resid 17 and name HN )) ( (resid 26 and name HD1# )) 1.80 0.00 3.20
assign ((resid 17 and name HN )) ( (resid 30 and name HD1# )) 1.80 0.00 3.20
assign ((resid 17 and name HN )) ( (resid 30 and name HD2# )) 1.80 0.00 3.20
assign ((resid 18 and name HN )) ( (resid 52 and name HB# )) 1.80 0.00 3.20
assign ((resid 18 and name HN )) ( (resid 53 and name HG2# )) 1.80 0.00 3.20
assign ((resid 18 and name HN )) ( (resid 55 and name HD1# )) 1.80 0.00 3.20
assign ((resid 20 and name HN )) ( (resid 55 and name HB# )) 1.80 0.00 3.20
assign ((resid 23 and name HN )) ( (resid 92 and name HB# )) 1.80 0.00 3.20
assign ((resid 25 and name HN )) ( (resid 89 and name HD1# )) 1.80 0.00 3.20
assign ((resid 25 and name HN )) ( (resid 89 and name HD2# )) 1.80 0.00 3.20
assign ((resid 27 and name HN )) ( (resid 88 and name HB# )) 1.80 0.00 3.20
assign ((resid 28 and name HN )) ( (resid 88 and name HB# )) 1.80 0.00 3.20
assign ((resid 34 and name HN )) ( (resid 81 and name HB# )) 1.80 0.00 3.20
assign ((resid 34 and name HN )) ( (resid 82 and name HD# )) 1.80 0.00 3.20
assign ((resid 36 and name HN )) ( (resid 78 and name HG1# )) 1.80 0.00 3.20
assign ((resid 36 and name HN )) ( (resid 78 and name HG2# )) 1.80 0.00 3.20
assign ((resid 37 and name HN )) ( (resid 78 and name HG2# )) 1.80 0.00 3.20
assign ((resid 38 and name HN )) ( (resid 75 and name HG2# )) 1.80 0.00 3.20
assign ((resid 38 and name HN )) ( (resid 78 and name HG2# )) 1.80 0.00 3.20
assign ((resid 40 and name HN )) ( (resid 75 and name HG1# )) 1.80 0.00 3.20
assign ((resid 40 and name HN )) ( (resid 75 and name HD1# )) 1.80 0.00 3.20
assign ((resid 41 and name HN )) ( (resid 75 and name HD1# )) 1.80 0.00 3.20
assign ((resid 50 and name HN )) ( (resid 70 and name HB# )) 1.80 0.00 3.20
assign ((resid 52 and name HN )) ( (resid 67 and name HG1# )) 1.80 0.00 3.20
assign ((resid 52 and name HN )) ( (resid 69 and name HG2# )) 1.80 0.00 3.20
assign ((resid 61 and name HN )) ( (resid 89 and name HB# )) 1.80 0.00 2.70
assign ((resid 61 and name HN )) ( (resid 89 and name HG )) 1.80 0.00 3.20
assign ((resid 61 and name HN )) ( (resid 89 and name HD1# )) 1.80 0.00 3.20
assign ((resid 63 and name HN )) ( (resid 65 and name HE# )) 1.80 0.00 3.20
assign ((resid 63 and name HN )) ( (resid 86 and name HG2# )) 1.80 0.00 3.20
assign ((resid 65 and name HN )) ( (resid 84 and name HG1# )) 1.80 0.00 3.20
assign ((resid 65 and name HN )) ( (resid 85 and name HG2# )) 1.80 0.00 3.20
assign ((resid 40 and name HD# )) ( (resid 7 and name HA )) 1.80 0.00 3.20
assign ((resid 38 and name HA )) ( (resid 9 and name HD# )) 1.80 0.00 3.20
assign ((resid 10 and name HA )) ( (resid 36 and name HG# )) 1.80 0.00 3.20
assign ((resid 10 and name HG2# )) ( (resid 34 and name HA )) 1.80 0.00 3.20
assign ((resid 12 and name HG2# )) ( (resid 34 and name HA )) 1.80 0.00 3.20
assign ((resid 13 and name HB# )) ( (resid 50 and name HA )) 1.80 0.00 3.20
assign ((resid 13 and name HD1# )) ( (resid 50 and name HA )) 1.80 0.00 3.20
assign ((resid 13 and name HD2# )) ( (resid 50 and name HA )) 1.80 0.00 3.20
assign ((resid 15 and name HA )) ( (resid 51 and name HB# )) 1.80 0.00 3.20
assign ((resid 15 and name HD2# )) ( (resid 30 and name HA )) 1.80 0.00 3.20
assign ((resid 15 and name HD1# )) ( (resid 52 and name HA )) 1.80 0.00 3.20
assign ((resid 16 and name HA )) ( (resid 30 and name HD1# )) 1.80 0.00 3.20
assign ((resid 16 and name HG1# )) ( (resid 52 and name HA )) 1.80 0.00 3.20
assign ((resid 17 and name HA )) ( (resid 53 and name HG2# )) 1.80 0.00 3.20
assign ((resid 17 and name HA )) ( (resid 55 and name HD1# )) 1.80 0.00 3.20
assign ((resid 17 and name HA )) ( (resid 55 and name HD2# )) 1.80 0.00 3.20
assign ((resid 17 and name HA )) ( (resid 87 and name HD1# )) 1.80 0.00 3.20
assign ((resid 18 and name HB# )) ( (resid 54 and name HA )) 1.80 0.00 3.20
assign ((resid 19 and name HB# )) ( (resid 56 and name HA )) 1.80 0.00 3.20
assign ((resid 20 and name HA )) ( (resid 24 and name HG )) 1.80 0.00 3.20
assign ((resid 20 and name HA )) ( (resid 55 and name HB# )) 1.80 0.00 3.20
assign ((resid 20 and name HA )) ( (resid 55 and name HD1# )) 1.80 0.00 3.20
assign ((resid 20 and name HA )) ( (resid 55 and name HD2# )) 1.80 0.00 3.20
assign ((resid 20 and name HG2# )) ( (resid 25 and name HA )) 1.80 0.00 3.20
assign ((resid 21 and name HG# )) ( (resid 56 and name HA )) 1.80 0.00 3.20
assign ((resid 25 and name HE# )) ( (resid 27 and name HA )) 1.80 0.00 3.20
assign ((resid 25 and name HE# )) ( (resid 92 and name HA )) 1.80 0.00 3.20
assign ((resid 26 and name HA )) ( (resid 89 and name HG )) 1.80 0.00 3.20
assign ((resid 26 and name HA )) ( (resid 89 and name HD2# )) 1.80 0.00 3.20
assign ((resid 26 and name HG1# )) ( (resid 89 and name HA )) 1.80 0.00 3.20
assign ((resid 26 and name HG2# )) ( (resid 89 and name HA )) 1.80 0.00 3.20
assign ((resid 28 and name HB )) ( (resid 87 and name HA )) 1.80 0.00 3.20
assign ((resid 28 and name HG2# )) ( (resid 87 and name HA )) 1.80 0.00 3.20
assign ((resid 33 and name HA )) ( (resid 67 and name HG1# )) 1.80 0.00 3.20
assign ((resid 33 and name HA )) ( (resid 82 and name HD# )) 1.80 0.00 3.20
assign ((resid 33 and name HG1# )) ( (resid 51 and name HA )) 1.80 0.00 3.20
assign ((resid 35 and name HG1# )) ( (resid 80 and name HA )) 1.80 0.00 3.20
assign ((resid 37 and name HA )) ( (resid 78 and name HG1# )) 1.80 0.00 3.20
assign ((resid 37 and name HA )) ( (resid 78 and name HG2# )) 1.80 0.00 3.20
assign ((resid 37 and name HG2# )) ( (resid 77 and name HA )) 1.80 0.00 3.20
assign ((resid 39 and name HA# )) ( (resid 75 and name HD1# )) 1.80 0.00 3.20
assign ((resid 40 and name HA )) ( (resid 75 and name HD1# )) 1.80 0.00 3.20
assign ((resid 44 and name HG2# )) ( (resid 46 and name HA )) 1.80 0.00 3.20
assign ((resid 51 and name HA )) ( (resid 69 and name HG1# )) 1.80 0.00 3.20
assign ((resid 51 and name HA )) ( (resid 69 and name HG2# )) 1.80 0.00 3.20
assign ((resid 53 and name HG1# )) ( (resid 67 and name HA )) 1.80 0.00 3.20
assign ((resid 55 and name HA )) ( (resid 65 and name HE# )) 1.80 0.00 3.20
assign ((resid 58 and name HA )) ( (resid 89 and name HD1# )) 1.80 0.00 3.20
assign ((resid 60 and name HA )) ( (resid 89 and name HB# )) 1.80 0.00 2.70
assign ((resid 60 and name HA )) ( (resid 89 and name HD2# )) 1.80 0.00 3.20
assign ((resid 60 and name HB# )) ( (resid 90 and name HA )) 1.80 0.00 3.20
assign ((resid 62 and name HA )) ( (resid 88 and name HG# )) 1.80 0.00 3.20
assign ((resid 62 and name HB# )) ( (resid 88 and name HA )) 1.80 0.00 3.20
assign ((resid 64 and name HA )) ( (resid 84 and name HG1# )) 1.80 0.00 3.20
assign ((resid 65 and name HA )) ( (resid 84 and name HG1# )) 1.80 0.00 3.20
assign ((resid 66 and name HA )) ( (resid 84 and name HG2# )) 1.80 0.00 3.20
assign ((resid 67 and name HG2# )) ( (resid 84 and name HA )) 1.80 0.00 3.20
assign ((resid 71 and name HA )) ( (resid 77 and name HG2# )) 1.80 0.00 3.20
assign ((resid 71 and name HA )) ( (resid 77 and name HD1# )) 1.80 0.00 3.20
assign ((resid 80 and name HG2# )) ( (resid 83 and name HA )) 1.80 0.00 3.20
assign ((resid 84 and name HG1# )) ( (resid 86 and name HA )) 1.80 0.00 3.20
assign ((resid 8 and name HB# )) ( (resid 36 and name HD# )) 1.80 0.00 3.20
assign ((resid 9 and name HD# )) ( (resid 41 and name HD2# )) 1.80 0.00 3.20
assign ((resid 9 and name HD# )) ( (resid 75 and name HD1# )) 1.80 0.00 3.20
assign ((resid 10 and name HG2# )) ( (resid 34 and name HB# )) 1.80 0.00 3.20
assign ((resid 10 and name HG2# )) ( (resid 34 and name HG# )) 1.80 0.00 3.20
assign ((resid 10 and name HG2# )) ( (resid 34 and name HD# )) 1.80 0.00 3.20
assign ((resid 10 and name HG2# )) ( (resid 34 and name HE )) 1.80 0.00 3.20
assign ((resid 10 and name HG2# )) ( (resid 36 and name HG# )) 1.80 0.00 3.20
assign ((resid 11 and name HB# )) ( (resid 35 and name HG2# )) 1.80 0.00 3.20
assign ((resid 11 and name HB# )) ( (resid 37 and name HG2# )) 1.80 0.00 3.20
assign ((resid 11 and name HD1# )) ( (resid 37 and name HG2# )) 1.80 0.00 3.20
assign ((resid 11 and name HD2# )) ( (resid 46 and name HB )) 1.80 0.00 3.20
assign ((resid 12 and name HG2# )) ( (resid 32 and name HB# )) 1.80 0.00 3.20
assign ((resid 12 and name HG2# )) ( (resid 34 and name HG# )) 1.80 0.00 3.20
assign ((resid 13 and name HB# )) ( (resid 33 and name HG1# )) 1.80 0.00 3.20
assign ((resid 13 and name HB# )) ( (resid 35 and name HG2# )) 1.80 0.00 3.20
assign ((resid 13 and name HG )) ( (resid 35 and name HG2# )) 1.80 0.00 3.20
assign ((resid 13 and name HD2# )) ( (resid 49 and name HB# )) 1.80 0.00 3.20
assign ((resid 13 and name HD1# )) ( (resid 35 and name HG2# )) 1.80 0.00 3.20
assign ((resid 13 and name HD1# )) ( (resid 49 and name HB# )) 1.80 0.00 3.20
assign ((resid 13 and name HD1# )) ( (resid 51 and name HB# )) 1.80 0.00 3.20
assign ((resid 13 and name HD1# )) ( (resid 69 and name HG1# )) 1.80 0.00 3.20
assign ((resid 14 and name HB# )) ( (resid 50 and name HD# )) 1.80 0.00 3.20
assign ((resid 14 and name HB# )) ( (resid 50 and name HE# )) 1.80 0.00 3.20
assign ((resid 15 and name HB# )) ( (resid 30 and name HD1# )) 1.80 0.00 3.20
assign ((resid 15 and name HB# )) ( (resid 30 and name HD2# )) 1.80 0.00 3.20
assign ((resid 15 and name HB# )) ( (resid 31 and name HD# )) 1.80 0.00 3.20
assign ((resid 15 and name HB# )) ( (resid 33 and name HG2# )) 1.80 0.00 3.20
assign ((resid 15 and name HB# )) ( (resid 33 and name HG1# )) 1.80 0.00 3.20
assign ((resid 15 and name HG )) ( (resid 53 and name HG2# )) 1.80 0.00 3.20
assign ((resid 15 and name HG )) ( (resid 30 and name HD1# )) 1.80 0.00 3.20
assign ((resid 15 and name HG )) ( (resid 30 and name HD2# )) 1.80 0.00 3.20
assign ((resid 15 and name HD2# )) ( (resid 30 and name HD1# )) 1.80 0.00 3.20
assign ((resid 15 and name HD2# )) ( (resid 31 and name HB# )) 1.80 0.00 3.20
assign ((resid 15 and name HD2# )) ( (resid 31 and name HG# )) 1.80 0.00 3.20
assign ((resid 15 and name HD1# )) ( (resid 31 and name HD# )) 1.80 0.00 3.20
assign ((resid 15 and name HD2# )) ( (resid 31 and name HD# )) 1.80 0.00 3.20
assign ((resid 15 and name HD1# )) ( (resid 51 and name HB# )) 1.80 0.00 3.20
assign ((resid 15 and name HD1# )) ( (resid 53 and name HG2# )) 1.80 0.00 3.20
assign ((resid 16 and name HG1# )) ( (resid 50 and name HB# )) 1.80 0.00 3.20
assign ((resid 16 and name HG1# )) ( (resid 52 and name HB# )) 1.80 0.00 3.20
assign ((resid 16 and name HG2# )) ( (resid 50 and name HB# )) 1.80 0.00 3.20
assign ((resid 16 and name HG2# )) ( (resid 50 and name HD# )) 1.80 0.00 3.20
assign ((resid 16 and name HD1# )) ( (resid 18 and name HE# )) 1.80 0.00 3.20
assign ((resid 16 and name HD1# )) ( (resid 50 and name HB# )) 1.80 0.00 3.20
assign ((resid 16 and name HD1# )) ( (resid 50 and name HD# )) 1.80 0.00 3.20
assign ((resid 16 and name HD1# )) ( (resid 52 and name HB# )) 1.80 0.00 3.20
assign ((resid 17 and name HB# )) ( (resid 20 and name HB )) 1.80 0.00 3.20
assign ((resid 17 and name HB# )) ( (resid 26 and name HD1# )) 1.80 0.00 3.20
assign ((resid 17 and name HB# )) ( (resid 30 and name HD1# )) 1.80 0.00 3.20
assign ((resid 17 and name HB# )) ( (resid 30 and name HD2# )) 1.80 0.00 3.20
assign ((resid 17 and name HB# )) ( (resid 53 and name HG2# )) 1.80 0.00 3.20
assign ((resid 17 and name HB# )) ( (resid 55 and name HD1# )) 1.80 0.00 3.20
assign ((resid 17 and name HB# )) ( (resid 55 and name HD2# )) 1.80 0.00 3.20
assign ((resid 17 and name HB# )) ( (resid 89 and name HD2# )) 1.80 0.00 3.20
assign ((resid 18 and name HG# )) ( (resid 52 and name HB# )) 1.80 0.00 3.20
assign ((resid 18 and name HG# )) ( (resid 52 and name HD# )) 1.80 0.00 3.20
assign ((resid 20 and name HG2# )) ( (resid 24 and name HB# )) 1.80 0.00 3.20
assign ((resid 20 and name HG2# )) ( (resid 26 and name HD1# )) 1.80 0.00 3.20
assign ((resid 20 and name HG2# )) ( (resid 26 and name HG1# )) 1.80 0.00 3.20
assign ((resid 20 and name HG2# )) ( (resid 55 and name HD1# )) 1.80 0.00 3.20
assign ((resid 20 and name HG2# )) ( (resid 55 and name HD2# )) 1.80 0.00 3.20
assign ((resid 20 and name HG2# )) ( (resid 89 and name HD1# )) 1.80 0.00 3.20
assign ((resid 20 and name HG2# )) ( (resid 89 and name HD2# )) 1.80 0.00 3.20
assign ((resid 21 and name HD# )) ( (resid 55 and name HB# )) 1.80 0.00 3.20
assign ((resid 21 and name HD# )) ( (resid 89 and name HD2# )) 1.80 0.00 3.20
assign ((resid 24 and name HB# )) ( (resid 89 and name HD1# )) 1.80 0.00 3.20
assign ((resid 24 and name HB# )) ( (resid 89 and name HD2# )) 1.80 0.00 3.20
assign ((resid 24 and name HG )) ( (resid 89 and name HD2# )) 1.80 0.00 3.20
assign ((resid 26 and name HB )) ( (resid 30 and name HD1# )) 1.80 0.00 3.20
assign ((resid 26 and name HG1# )) ( (resid 55 and name HD2# )) 1.80 0.00 3.20
assign ((resid 26 and name HG1# )) ( (resid 89 and name HD2# )) 1.80 0.00 3.20
assign ((resid 26 and name HG2# )) ( (resid 28 and name HB )) 1.80 0.00 3.20
assign ((resid 26 and name HG2# )) ( (resid 28 and name HG2# )) 1.80 0.00 3.20
assign ((resid 26 and name HG2# )) ( (resid 30 and name HD2# )) 1.80 0.00 3.20
assign ((resid 26 and name HG2# )) ( (resid 30 and name HD1# )) 1.80 0.00 3.20
assign ((resid 26 and name HG2# )) ( (resid 87 and name HB# )) 1.80 0.00 3.20
assign ((resid 26 and name HG2# )) ( (resid 87 and name HD1# )) 1.80 0.00 3.20
assign ((resid 26 and name HG2# )) ( (resid 89 and name HD2# )) 1.80 0.00 3.20
assign ((resid 26 and name HD1# )) ( (resid 30 and name HD1# )) 1.80 0.00 3.20
assign ((resid 26 and name HD1# )) ( (resid 55 and name HD1# )) 1.80 0.00 3.20
assign ((resid 26 and name HD1# )) ( (resid 55 and name HD2# )) 1.80 0.00 3.20
assign ((resid 27 and name HG# )) ( (resid 90 and name HB# )) 1.80 0.00 3.20
assign ((resid 28 and name HB )) ( (resid 87 and name HD2# )) 1.80 0.00 3.20
assign ((resid 28 and name HG2# )) ( (resid 87 and name HD2# )) 1.80 0.00 3.20
assign ((resid 28 and name HG2# )) ( (resid 88 and name HB# )) 1.80 0.00 3.20
assign ((resid 30 and name HD1# )) ( (resid 53 and name HG1# )) 1.80 0.00 3.20
assign ((resid 31 and name HG# )) ( (resid 85 and name HG1# )) 1.80 0.00 3.20
assign ((resid 31 and name HG# )) ( (resid 85 and name HG2# )) 1.80 0.00 3.20
assign ((resid 31 and name HG# )) ( (resid 87 and name HD2# )) 1.80 0.00 3.20
assign ((resid 31 and name HD# )) ( (resid 87 and name HD2# )) 1.80 0.00 3.20
assign ((resid 33 and name HG2# )) ( (resid 51 and name HB# )) 1.80 0.00 3.20
assign ((resid 33 and name HB )) ( (resid 51 and name HB# )) 1.80 0.00 3.20
assign ((resid 33 and name HG1# )) ( (resid 82 and name HD# )) 1.80 0.00 3.20
assign ((resid 34 and name HB# )) ( (resid 81 and name HB# )) 1.80 0.00 3.20
assign ((resid 35 and name HB )) ( (resid 77 and name HD1# )) 1.80 0.00 3.20
assign ((resid 35 and name HG1# )) ( (resid 77 and name HG1# )) 1.80 0.00 3.20
assign ((resid 35 and name HG1# )) ( (resid 79 and name HB# )) 1.80 0.00 3.20
assign ((resid 36 and name HB# )) ( (resid 78 and name HB )) 1.80 0.00 3.20
assign ((resid 36 and name HB# )) ( (resid 78 and name HG1# )) 1.80 0.00 3.20
assign ((resid 36 and name HB# )) ( (resid 78 and name HG2# )) 1.80 0.00 3.20
assign ((resid 36 and name HG# )) ( (resid 78 and name HG1# )) 1.80 0.00 3.20
assign ((resid 36 and name HE# )) ( (resid 78 and name HG1# )) 1.80 0.00 3.20
assign ((resid 36 and name HE# )) ( (resid 78 and name HG2# )) 1.80 0.00 3.20
assign ((resid 37 and name HB )) ( (resid 75 and name HG2# )) 1.80 0.00 3.20
assign ((resid 37 and name HG2# )) ( (resid 77 and name HG1# )) 1.80 0.00 3.20
assign ((resid 37 and name HG2# )) ( (resid 77 and name HG2# )) 1.80 0.00 3.20
assign ((resid 37 and name HG2# )) ( (resid 77 and name HD1# )) 1.80 0.00 3.20
assign ((resid 38 and name HB# )) ( (resid 76 and name HD# )) 1.80 0.00 3.20
assign ((resid 38 and name HB# )) ( (resid 78 and name HG2# )) 1.80 0.00 3.20
assign ((resid 38 and name HG# )) ( (resid 76 and name HB# )) 1.80 0.00 3.20
assign ((resid 38 and name HG# )) ( (resid 78 and name HG2# )) 1.80 0.00 3.20
assign ((resid 38 and name HG# )) ( (resid 78 and name HG1# )) 1.80 0.00 3.20
assign ((resid 41 and name HB# )) ( (resid 44 and name HG1# )) 1.80 0.00 3.20
assign ((resid 41 and name HB# )) ( (resid 44 and name HD1# )) 1.80 0.00 3.20
assign ((resid 41 and name HB# )) ( (resid 75 and name HG1# )) 1.80 0.00 3.20
assign ((resid 41 and name HB# )) ( (resid 75 and name HD1# )) 1.80 0.00 3.20
assign ((resid 41 and name HD2# )) ( (resid 44 and name HD1# )) 1.80 0.00 3.20
assign ((resid 44 and name HG1# )) ( (resid 72 and name HG2# )) 1.80 0.00 3.20
assign ((resid 44 and name HG1# )) ( (resid 75 and name HG1# )) 1.80 0.00 3.20
assign ((resid 44 and name HG2# )) ( (resid 46 and name HG1# )) 1.80 0.00 3.20
assign ((resid 44 and name HG2# )) ( (resid 75 and name HG1# )) 1.80 0.00 3.20
assign ((resid 44 and name HD1# )) ( (resid 75 and name HG1# )) 1.80 0.00 3.20
assign ((resid 46 and name HG1# )) ( (resid 49 and name HG )) 1.80 0.00 3.20
assign ((resid 46 and name HG1# )) ( (resid 49 and name HD1# )) 1.80 0.00 3.20
assign ((resid 46 and name HG2# )) ( (resid 49 and name HD1# )) 1.80 0.00 3.20
assign ((resid 49 and name HD1# )) ( (resid 72 and name HD1# )) 1.80 0.00 3.20
assign ((resid 49 and name HD2# )) ( (resid 72 and name HD1# )) 1.80 0.00 3.20
assign ((resid 51 and name HB# )) ( (resid 67 and name HG1# )) 1.80 0.00 3.20
assign ((resid 51 and name HB# )) ( (resid 69 and name HG1# )) 1.80 0.00 3.20
assign ((resid 51 and name HB# )) ( (resid 69 and name HG2# )) 1.80 0.00 3.20
assign ((resid 52 and name HB# )) ( (resid 68 and name HD# )) 1.80 0.00 3.20
assign ((resid 52 and name HE# )) ( (resid 70 and name HG# )) 1.80 0.00 3.20
assign ((resid 53 and name HB )) ( (resid 55 and name HD2# )) 1.80 0.00 3.20
assign ((resid 53 and name HB )) ( (resid 65 and name HB# )) 1.80 0.00 3.20
assign ((resid 53 and name HG1# )) ( (resid 55 and name HD1# )) 1.80 0.00 3.20
assign ((resid 53 and name HG2# )) ( (resid 55 and name HD2# )) 1.80 0.00 3.20
assign ((resid 53 and name HG1# )) ( (resid 65 and name HB# )) 1.80 0.00 3.20
assign ((resid 55 and name HD2# )) ( (resid 65 and name HE# )) 1.80 0.00 3.20
assign ((resid 55 and name HD2# )) ( (resid 87 and name HD1# )) 1.80 0.00 3.20
assign ((resid 55 and name HD1# )) ( (resid 89 and name HG )) 1.80 0.00 3.20
assign ((resid 55 and name HD1# )) ( (resid 89 and name HD2# )) 1.80 0.00 3.20
assign ((resid 55 and name HD2# )) ( (resid 89 and name HD1# )) 1.80 0.00 3.20
assign ((resid 55 and name HD2# )) ( (resid 89 and name HD2# )) 1.80 0.00 3.20
assign ((resid 58 and name HB# )) ( (resid 89 and name HD1# )) 1.80 0.00 3.20
assign ((resid 60 and name HB# )) ( (resid 89 and name HB# )) 1.80 0.00 3.20
assign ((resid 62 and name HB# )) ( (resid 86 and name HG2# )) 1.80 0.00 3.20
assign ((resid 62 and name HG# )) ( (resid 86 and name HG2# )) 1.80 0.00 3.20
assign ((resid 63 and name HB# )) ( (resid 65 and name HE# )) 1.80 0.00 3.20
assign ((resid 64 and name HB# )) ( (resid 84 and name HG1# )) 1.80 0.00 3.20
assign ((resid 65 and name HB# )) ( (resid 85 and name HG2# )) 1.80 0.00 3.20
assign ((resid 65 and name HD# )) ( (resid 85 and name HG2# )) 1.80 0.00 3.20
assign ((resid 65 and name HD# )) ( (resid 87 and name HG )) 1.80 0.00 3.20
assign ((resid 65 and name HD# )) ( (resid 87 and name HD1# )) 1.80 0.00 3.20
assign ((resid 65 and name HE# )) ( (resid 87 and name HB# )) 1.80 0.00 3.20
assign ((resid 65 and name HE# )) ( (resid 87 and name HD1# )) 1.80 0.00 3.20
assign ((resid 66 and name HB# )) ( (resid 84 and name HG2# )) 1.80 0.00 3.20
assign ((resid 66 and name HG# )) ( (resid 84 and name HG2# )) 1.80 0.00 3.20
assign ((resid 67 and name HB )) ( (resid 80 and name HG2# )) 1.80 0.00 3.20
assign ((resid 67 and name HG2# )) ( (resid 82 and name HD# )) 1.80 0.00 3.20
assign ((resid 69 and name HB )) ( (resid 77 and name HD1# )) 1.80 0.00 3.20
assign ((resid 69 and name HG2# )) ( (resid 77 and name HG1# )) 1.80 0.00 3.20
assign ((resid 72 and name HB )) ( (resid 75 and name HB )) 1.80 0.00 1.70
assign ((resid 72 and name HB )) ( (resid 75 and name HG2# )) 1.80 0.00 3.20
assign ((resid 72 and name HG2# )) ( (resid 75 and name HB )) 1.80 0.00 3.20
assign ((resid 72 and name HG2# )) ( (resid 75 and name HG1# )) 1.80 0.00 3.20
assign ((resid 72 and name HG2# )) ( (resid 75 and name HG2# )) 1.80 0.00 3.20
assign ((resid 76 and name HB# )) ( (resid 78 and name HG2# )) 1.80 0.00 3.20
assign ((resid 76 and name HD# )) ( (resid 78 and name HG2# )) 1.80 0.00 3.20
assign ((resid 82 and name HB# )) ( (resid 85 and name HG1# )) 1.80 0.00 3.20
assign ((resid 82 and name HG# )) ( (resid 85 and name HG1# )) 1.80 0.00 3.20
assign ((resid 82 and name HD# )) ( (resid 85 and name HG1# )) 1.80 0.00 3.20
assign ((resid 85 and name HB )) ( (resid 87 and name HD2# )) 1.80 0.00 3.20
assign ((resid 85 and name HG2# )) ( (resid 87 and name HG )) 1.80 0.00 3.20
assign ((resid 53 and name HG2# )) ( (resid 55 and name HD1# )) 1.80 0.00 3.20
assign ((resid 72 and name HG2# )) ( (resid 75 and name HD1# )) 1.80 0.00 3.20
assign ((resid 35 and name HG1# )) ( (resid 77 and name HD1# )) 1.80 0.00 3.20
assign ((resid 10 and name HN )) ( (resid 10 and name HB )) 1.80 0.00 1.70
assign ((resid 10 and name HN )) ( (resid 10 and name HG2# )) 1.80 0.00 3.20
assign ((resid 11 and name HN )) ( (resid 11 and name HG )) 1.80 0.00 3.20
assign ((resid 11 and name HN )) ( (resid 11 and name HD1# )) 1.80 0.00 3.20
assign ((resid 11 and name HN )) ( (resid 11 and name HD2# )) 1.80 0.00 3.20
assign ((resid 11 and name HA )) ( (resid 11 and name HD2# )) 1.80 0.00 3.20
assign ((resid 11 and name HB# )) ( (resid 11 and name HD1# )) 1.80 0.00 3.20
assign ((resid 11 and name HB# )) ( (resid 11 and name HD2# )) 1.80 0.00 3.20
assign ((resid 12 and name HN )) ( (resid 12 and name HB )) 1.80 0.00 1.70
assign ((resid 12 and name HN )) ( (resid 12 and name HG2# )) 1.80 0.00 3.20
assign ((resid 13 and name HN )) ( (resid 13 and name HG )) 1.80 0.00 3.20
assign ((resid 13 and name HN )) ( (resid 13 and name HD2# )) 1.80 0.00 3.20
assign ((resid 13 and name HA )) ( (resid 13 and name HD2# )) 1.80 0.00 2.20
assign ((resid 13 and name HB# )) ( (resid 13 and name HD1# )) 1.80 0.00 3.20
assign ((resid 15 and name HN )) ( (resid 15 and name HG )) 1.80 0.00 3.20
assign ((resid 15 and name HN )) ( (resid 15 and name HD1# )) 1.80 0.00 3.20
assign ((resid 15 and name HN )) ( (resid 15 and name HD2# )) 1.80 0.00 3.20
assign ((resid 15 and name HA )) ( (resid 15 and name HD1# )) 1.80 0.00 3.20
assign ((resid 15 and name HB# )) ( (resid 15 and name HD1# )) 1.80 0.00 3.20
assign ((resid 15 and name HB# )) ( (resid 15 and name HD2# )) 1.80 0.00 3.20
assign ((resid 16 and name HN )) ( (resid 16 and name HG1# )) 1.80 0.00 3.20
assign ((resid 16 and name HA )) ( (resid 16 and name HD1# )) 1.80 0.00 3.20
assign ((resid 16 and name HG1# )) ( (resid 16 and name HG2# )) 1.80 0.00 3.20
assign ((resid 16 and name HG2# )) ( (resid 16 and name HD1# )) 1.80 0.00 3.20
assign ((resid 18 and name HN )) ( (resid 18 and name HG# )) 1.80 0.00 3.20
assign ((resid 18 and name HN )) ( (resid 18 and name HD# )) 1.80 0.00 3.20
assign ((resid 18 and name HB# )) ( (resid 18 and name HD# )) 1.80 0.00 3.20
assign ((resid 18 and name HB# )) ( (resid 18 and name HE# )) 1.80 0.00 3.20
assign ((resid 19 and name HB# )) ( (resid 19 and name HD2# )) 1.80 0.00 3.20
assign ((resid 20 and name HN )) ( (resid 20 and name HG2# )) 1.80 0.00 3.20
assign ((resid 23 and name HB# )) ( (resid 23 and name HD2# )) 1.80 0.00 3.20
assign ((resid 25 and name HN )) ( (resid 25 and name HG# )) 1.80 0.00 3.20
assign ((resid 25 and name HG# )) ( (resid 25 and name HE# )) 1.80 0.00 3.20
assign ((resid 26 and name HN )) ( (resid 26 and name HB )) 1.80 0.00 1.70
assign ((resid 26 and name HN )) ( (resid 26 and name HG1# )) 1.80 0.00 3.20
assign ((resid 26 and name HN )) ( (resid 26 and name HD1# )) 1.80 0.00 3.20
assign ((resid 26 and name HA )) ( (resid 26 and name HD1# )) 1.80 0.00 3.20
assign ((resid 26 and name HG1# )) ( (resid 26 and name HG2# )) 1.80 0.00 3.20
assign ((resid 26 and name HG2# )) ( (resid 26 and name HD1# )) 1.80 0.00 3.20
assign ((resid 27 and name HN )) ( (resid 27 and name HG# )) 1.80 0.00 3.20
assign ((resid 27 and name HA )) ( (resid 27 and name HE# )) 1.80 0.00 3.20
assign ((resid 27 and name HB# )) ( (resid 27 and name HE# )) 1.80 0.00 3.20
assign ((resid 27 and name HG# )) ( (resid 27 and name HE# )) 1.80 0.00 3.20
assign ((resid 28 and name HN )) ( (resid 28 and name HB )) 1.80 0.00 1.70
assign ((resid 28 and name HN )) ( (resid 28 and name HG2# )) 1.80 0.00 3.20
assign ((resid 29 and name HN )) ( (resid 29 and name HG# )) 1.80 0.00 3.20
assign ((resid 30 and name HN )) ( (resid 30 and name HG )) 1.80 0.00 3.20
assign ((resid 30 and name HN )) ( (resid 30 and name HD1# )) 1.80 0.00 3.20
assign ((resid 30 and name HN )) ( (resid 30 and name HD2# )) 1.80 0.00 3.20
assign ((resid 30 and name HA )) ( (resid 30 and name HD2# )) 1.80 0.00 3.20
assign ((resid 30 and name HB# )) ( (resid 30 and name HD1# )) 1.80 0.00 3.20
assign ((resid 30 and name HB# )) ( (resid 30 and name HD2# )) 1.80 0.00 3.20
assign ((resid 33 and name HN )) ( (resid 33 and name HG1# )) 1.80 0.00 3.20
assign ((resid 33 and name HN )) ( (resid 33 and name HG2# )) 1.80 0.00 3.20
assign ((resid 34 and name HA )) ( (resid 34 and name HD# )) 1.80 0.00 3.20
assign ((resid 34 and name HB# )) ( (resid 34 and name HE )) 1.80 0.00 3.20
assign ((resid 34 and name HG# )) ( (resid 34 and name HE )) 1.80 0.00 3.20
assign ((resid 35 and name HN )) ( (resid 35 and name HG1# )) 1.80 0.00 3.20
assign ((resid 35 and name HN )) ( (resid 35 and name HG2# )) 1.80 0.00 3.20
assign ((resid 36 and name HN )) ( (resid 36 and name HG# )) 1.80 0.00 3.20
assign ((resid 36 and name HB# )) ( (resid 36 and name HD# )) 1.80 0.00 3.20
assign ((resid 37 and name HN )) ( (resid 37 and name HG2# )) 1.80 0.00 3.20
assign ((resid 40 and name HN )) ( (resid 40 and name HD# )) 1.80 0.00 3.20
assign ((resid 40 and name HB# )) ( (resid 40 and name HD# )) 1.80 0.00 3.20
assign ((resid 41 and name HB# )) ( (resid 41 and name HD2# )) 1.80 0.00 3.20
assign ((resid 44 and name HN )) ( (resid 44 and name HB )) 1.80 0.00 1.70
assign ((resid 44 and name HN )) ( (resid 44 and name HG1# )) 1.80 0.00 3.20
assign ((resid 44 and name HN )) ( (resid 44 and name HD1# )) 1.80 0.00 3.20
assign ((resid 44 and name HA )) ( (resid 44 and name HD1# )) 1.80 0.00 3.20
assign ((resid 45 and name HN )) ( (resid 45 and name HB# )) 1.80 0.00 1.70
assign ((resid 45 and name HB# )) ( (resid 45 and name HD2# )) 1.80 0.00 3.20
assign ((resid 46 and name HN )) ( (resid 46 and name HG1# )) 1.80 0.00 3.20
assign ((resid 46 and name HN )) ( (resid 46 and name HG2# )) 1.80 0.00 3.20
assign ((resid 46 and name HA )) ( (resid 46 and name HG1# )) 1.80 0.00 1.70
assign ((resid 46 and name HA )) ( (resid 46 and name HG2# )) 1.80 0.00 1.70
assign ((resid 47 and name HN )) ( (resid 47 and name HD2# )) 1.80 0.00 3.20
assign ((resid 47 and name HB# )) ( (resid 47 and name HD2# )) 1.80 0.00 3.20
assign ((resid 48 and name HN )) ( (resid 48 and name HG# )) 1.80 0.00 3.20
assign ((resid 49 and name HN )) ( (resid 49 and name HG )) 1.80 0.00 3.20
assign ((resid 49 and name HN )) ( (resid 49 and name HD1# )) 1.80 0.00 3.20
assign ((resid 49 and name HN )) ( (resid 49 and name HD2# )) 1.80 0.00 3.20
assign ((resid 49 and name HA )) ( (resid 49 and name HD1# )) 1.80 0.00 3.20
assign ((resid 49 and name HA )) ( (resid 49 and name HD2# )) 1.80 0.00 2.20
assign ((resid 49 and name HB# )) ( (resid 49 and name HD1# )) 1.80 0.00 3.20
assign ((resid 49 and name HB# )) ( (resid 49 and name HD2# )) 1.80 0.00 3.20
assign ((resid 50 and name HN )) ( (resid 50 and name HD# )) 1.80 0.00 3.20
assign ((resid 50 and name HB# )) ( (resid 50 and name HD# )) 1.80 0.00 3.20
assign ((resid 52 and name HN )) ( (resid 52 and name HD# )) 1.80 0.00 3.20
assign ((resid 52 and name HB# )) ( (resid 52 and name HD# )) 1.80 0.00 3.20
assign ((resid 53 and name HN )) ( (resid 53 and name HG1# )) 1.80 0.00 3.20
assign ((resid 53 and name HN )) ( (resid 53 and name HG2# )) 1.80 0.00 3.20
assign ((resid 55 and name HN )) ( (resid 55 and name HG )) 1.80 0.00 3.20
assign ((resid 55 and name HN )) ( (resid 55 and name HD1# )) 1.80 0.00 3.20
assign ((resid 55 and name HA )) ( (resid 55 and name HD1# )) 1.80 0.00 3.20
assign ((resid 55 and name HA )) ( (resid 55 and name HD2# )) 1.80 0.00 3.20
assign ((resid 55 and name HB# )) ( (resid 55 and name HD1# )) 1.80 0.00 3.20
assign ((resid 55 and name HB# )) ( (resid 55 and name HD2# )) 1.80 0.00 3.20
assign ((resid 59 and name HN )) ( (resid 59 and name HG# )) 1.80 0.00 3.20
assign ((resid 62 and name HN )) ( (resid 62 and name HG# )) 1.80 0.00 3.20
assign ((resid 65 and name HN )) ( (resid 65 and name HD# )) 1.80 0.00 3.20
assign ((resid 65 and name HA )) ( (resid 65 and name HD# )) 1.80 0.00 3.20
assign ((resid 65 and name HB# )) ( (resid 65 and name HD# )) 1.80 0.00 3.20
assign ((resid 66 and name HN )) ( (resid 66 and name HB# )) 1.80 0.00 1.70
assign ((resid 66 and name HN )) ( (resid 66 and name HG# )) 1.80 0.00 3.20
assign ((resid 67 and name HN )) ( (resid 67 and name HG2# )) 1.80 0.00 3.20
assign ((resid 68 and name HN )) ( (resid 68 and name HG# )) 1.80 0.00 3.20
assign ((resid 68 and name HA )) ( (resid 68 and name HD# )) 1.80 0.00 3.20
assign ((resid 68 and name HB# )) ( (resid 68 and name HD# )) 1.80 0.00 3.20
assign ((resid 69 and name HN )) ( (resid 69 and name HG1# )) 1.80 0.00 3.20
assign ((resid 69 and name HN )) ( (resid 69 and name HG2# )) 1.80 0.00 3.20
assign ((resid 70 and name HN )) ( (resid 70 and name HG# )) 1.80 0.00 3.20
assign ((resid 72 and name HN )) ( (resid 72 and name HG1# )) 1.80 0.00 3.20
assign ((resid 72 and name HG1# )) ( (resid 72 and name HG2# )) 1.80 0.00 3.20
assign ((resid 72 and name HG2# )) ( (resid 72 and name HD1# )) 1.80 0.00 3.20
assign ((resid 74 and name HB# )) ( (resid 74 and name HD2# )) 1.80 0.00 3.20
assign ((resid 75 and name HN )) ( (resid 75 and name HB )) 1.80 0.00 1.70
assign ((resid 75 and name HN )) ( (resid 75 and name HG1# )) 1.80 0.00 3.20
assign ((resid 75 and name HN )) ( (resid 75 and name HD1# )) 1.80 0.00 3.20
assign ((resid 75 and name HA )) ( (resid 75 and name HD1# )) 1.80 0.00 3.20
assign ((resid 75 and name HG1# )) ( (resid 75 and name HG2# )) 1.80 0.00 3.20
assign ((resid 76 and name HN )) ( (resid 76 and name HB# )) 1.80 0.00 1.70
assign ((resid 76 and name HN )) ( (resid 76 and name HG# )) 1.80 0.00 3.20
assign ((resid 76 and name HA )) ( (resid 76 and name HD# )) 1.80 0.00 3.20
assign ((resid 77 and name HN )) ( (resid 77 and name HG1# )) 1.80 0.00 3.20
assign ((resid 77 and name HN )) ( (resid 77 and name HD1# )) 1.80 0.00 3.20
assign ((resid 77 and name HA )) ( (resid 77 and name HD1# )) 1.80 0.00 3.20
assign ((resid 77 and name HG1# )) ( (resid 77 and name HG2# )) 1.80 0.00 3.20
assign ((resid 78 and name HN )) ( (resid 78 and name HG1# )) 1.80 0.00 3.20
assign ((resid 78 and name HN )) ( (resid 78 and name HG2# )) 1.80 0.00 3.20
assign ((resid 79 and name HN )) ( (resid 79 and name HG# )) 1.80 0.00 3.20
assign ((resid 80 and name HN )) ( (resid 80 and name HD1# )) 1.80 0.00 3.20
assign ((resid 80 and name HA )) ( (resid 80 and name HD1# )) 1.80 0.00 3.20
assign ((resid 80 and name HG1# )) ( (resid 80 and name HG2# )) 1.80 0.00 3.20
assign ((resid 83 and name HN )) ( (resid 83 and name HG# )) 1.80 0.00 3.20
assign ((resid 83 and name HA )) ( (resid 83 and name HD# )) 1.80 0.00 3.20
assign ((resid 83 and name HB# )) ( (resid 83 and name HE )) 1.80 0.00 3.20
assign ((resid 83 and name HG# )) ( (resid 83 and name HE )) 1.80 0.00 3.20
assign ((resid 84 and name HN )) ( (resid 84 and name HG2# )) 1.80 0.00 3.20
assign ((resid 85 and name HN )) ( (resid 85 and name HG1# )) 1.80 0.00 3.20
assign ((resid 85 and name HN )) ( (resid 85 and name HG2# )) 1.80 0.00 3.20
assign ((resid 86 and name HN )) ( (resid 86 and name HB )) 1.80 0.00 1.70
assign ((resid 86 and name HN )) ( (resid 86 and name HG2# )) 1.80 0.00 3.20
assign ((resid 87 and name HN )) ( (resid 87 and name HG )) 1.80 0.00 3.20
assign ((resid 87 and name HN )) ( (resid 87 and name HD1# )) 1.80 0.00 3.20
assign ((resid 87 and name HN )) ( (resid 87 and name HD2# )) 1.80 0.00 3.20
assign ((resid 87 and name HA )) ( (resid 87 and name HD2# )) 1.80 0.00 2.20
assign ((resid 87 and name HB# )) ( (resid 87 and name HD1# )) 1.80 0.00 3.20
assign ((resid 87 and name HB# )) ( (resid 87 and name HD2# )) 1.80 0.00 3.20
assign ((resid 88 and name HN )) ( (resid 88 and name HG# )) 1.80 0.00 3.20
assign ((resid 88 and name HG# )) ( (resid 88 and name HE2# )) 1.80 0.00 3.20
assign ((resid 89 and name HN )) ( (resid 89 and name HG )) 1.80 0.00 3.20
assign ((resid 89 and name HN )) ( (resid 89 and name HD1# )) 1.80 0.00 3.20
assign ((resid 89 and name HA )) ( (resid 89 and name HD1# )) 1.80 0.00 3.20
assign ((resid 89 and name HA )) ( (resid 89 and name HD2# )) 1.80 0.00 3.20
assign ((resid 89 and name HB# )) ( (resid 89 and name HD1# )) 1.80 0.00 3.20
assign ((resid 89 and name HB# )) ( (resid 89 and name HD2# )) 1.80 0.00 3.20
assign ((resid 91 and name HN )) ( (resid 91 and name HB# )) 1.80 0.00 1.70
assign ((resid 12 and name HG2# )) ( (resid 13 and name HA )) 1.80 0.00 3.20
assign ((resid 13 and name HA )) ( (resid 14 and name HB# )) 1.80 0.00 3.20
assign ((resid 14 and name HB# )) ( (resid 15 and name HA )) 1.80 0.00 3.20
assign ((resid 15 and name HA )) ( (resid 16 and name HG2# )) 1.80 0.00 3.20
assign ((resid 16 and name HA )) ( (resid 17 and name HB# )) 1.80 0.00 3.20
assign ((resid 20 and name HG2# )) ( (resid 21 and name HD# )) 1.80 0.00 3.20
assign ((resid 21 and name HA )) ( (resid 22 and name HB# )) 1.80 0.00 3.20
assign ((resid 22 and name HB# )) ( (resid 23 and name HB# )) 1.80 0.00 3.20
assign ((resid 22 and name HB# )) ( (resid 23 and name HD2# )) 1.80 0.00 3.20
assign ((resid 25 and name HG# )) ( (resid 26 and name HA )) 1.80 0.00 3.20
assign ((resid 26 and name HA )) ( (resid 27 and name HB# )) 1.80 0.00 3.20
assign ((resid 26 and name HG2# )) ( (resid 27 and name HB# )) 1.80 0.00 3.20
assign ((resid 27 and name HB# )) ( (resid 28 and name HA )) 1.80 0.00 3.20
assign ((resid 30 and name HB# )) ( (resid 31 and name HD# )) 1.80 0.00 3.20
assign ((resid 30 and name HD2# )) ( (resid 31 and name HD2 )) 1.80 0.00 3.20
assign ((resid 30 and name HD2# )) ( (resid 31 and name HD1 )) 1.80 0.00 3.20
assign ((resid 33 and name HG2# )) ( (resid 34 and name HA )) 1.80 0.00 3.20
assign ((resid 33 and name HG2# )) ( (resid 34 and name HB# )) 1.80 0.00 3.20
assign ((resid 34 and name HA )) ( (resid 35 and name HG1# )) 1.80 0.00 3.20
assign ((resid 34 and name HA )) ( (resid 35 and name HG2# )) 1.80 0.00 3.20
assign ((resid 37 and name HB )) ( (resid 38 and name HA )) 1.80 0.00 3.20
assign ((resid 52 and name HA )) ( (resid 53 and name HG1# )) 1.80 0.00 3.20
assign ((resid 52 and name HA )) ( (resid 53 and name HG2# )) 1.80 0.00 3.20
assign ((resid 59 and name HB# )) ( (resid 60 and name HD# )) 1.80 0.00 3.20
assign ((resid 66 and name HA )) ( (resid 67 and name HG2# )) 1.80 0.00 3.20
assign ((resid 67 and name HA )) ( (resid 68 and name HA )) 1.80 0.00 3.20
assign ((resid 67 and name HG1# )) ( (resid 68 and name HB# )) 1.80 0.00 3.20
assign ((resid 68 and name HA )) ( (resid 69 and name HG2# )) 1.80 0.00 3.20
assign ((resid 70 and name HB# )) ( (resid 71 and name HD# )) 1.80 0.00 3.20
assign ((resid 70 and name HG# )) ( (resid 71 and name HD# )) 1.80 0.00 3.20
assign ((resid 71 and name HA )) ( (resid 72 and name HG1# )) 1.80 0.00 3.20
assign ((resid 72 and name HG2# )) ( (resid 73 and name HD# )) 1.80 0.00 3.20
assign ((resid 75 and name HG2# )) ( (resid 76 and name HA )) 1.80 0.00 3.20
assign ((resid 76 and name HA )) ( (resid 77 and name HG2# )) 1.80 0.00 3.20
assign ((resid 77 and name HA )) ( (resid 78 and name HG2# )) 1.80 0.00 3.20
assign ((resid 77 and name HG1# )) ( (resid 78 and name HA )) 1.80 0.00 3.20
assign ((resid 80 and name HG2# )) ( (resid 81 and name HA )) 1.80 0.00 3.20
assign ((resid 81 and name HA )) ( (resid 82 and name HA )) 1.80 0.00 1.70
assign ((resid 81 and name HB# )) ( (resid 82 and name HA )) 1.80 0.00 3.20
assign ((resid 82 and name HA )) ( (resid 83 and name HE )) 1.80 0.00 3.20
assign ((resid 82 and name HB# )) ( (resid 83 and name HB# )) 1.80 0.00 3.20
assign ((resid 83 and name HA )) ( (resid 84 and name HG2# )) 1.80 0.00 3.20
assign ((resid 83 and name HB# )) ( (resid 84 and name HB )) 1.80 0.00 3.20
assign ((resid 83 and name HB# )) ( (resid 84 and name HG2# )) 1.80 0.00 3.20
assign ((resid 83 and name HG# )) ( (resid 84 and name HG2# )) 1.80 0.00 3.20
assign ((resid 84 and name HA )) ( (resid 85 and name HG1# )) 1.80 0.00 3.20
assign ((resid 84 and name HG1# )) ( (resid 85 and name HA )) 1.80 0.00 3.20
assign ((resid 85 and name HA )) ( (resid 86 and name HB )) 1.80 0.00 3.20
assign ((resid 85 and name HG2# )) ( (resid 86 and name HA )) 1.80 0.00 3.20
assign ((resid 87 and name HA )) ( (resid 88 and name HB# )) 1.80 0.00 3.20
assign ((resid 89 and name HB# )) ( (resid 90 and name HA )) 1.80 0.00 3.20
assign ((resid 78 and name HG1# )) ( (resid 79 and name HB# )) 1.80 0.00 3.20
list of removed NOE constraints
====== TOTAL ======: 0
table of distance constraints violations
Residual Violations greater than 0.10
18-> ASN 74 HN - ILE 75 HN [ 1.80 5.00] 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 0.00 0.00 0.14 0.00 0.00 - 2 [ 0.06 .. 0.14]
71-> PRO 73 HA - ASN 74 HN [ 1.80 2.90] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.34 0.00 0.00 0.00 0.00 0.32 0.39 0.00 0.00 0.28 0.00 0.00 - 4 [ 0.28 .. 0.39]
113-> LEU 11 HG - THR 12 HN [ 1.80 5.00] 0.11 0.07 0.11 0.05 0.03 0.07 0.00 0.00 0.00 0.03 0.05 0.00 0.00 0.08 0.07 0.01 0.09 0.08 0.10 0.04 - 16 [ 0.00 .. 0.11]
179-> SER 24 HN - MET 25 HB* [ 1.80 5.00] 0.14 0.12 0.05 0.14 0.12 0.11 0.03 0.09 0.13 0.00 0.13 0.00 0.09 0.16 0.13 0.10 0.07 0.13 0.08 0.02 - 18 [ 0.02 .. 0.16]
204-> ALA 17 HA - THR 20 HB [ 1.80 5.00] 0.04 0.00 0.06 0.10 0.09 0.03 0.22 0.05 0.11 0.00 1.22 0.03 0.06 0.07 0.10 0.11 0.06 0.02 0.10 0.82 - 18 [ 0.02 .. 1.22]
224-> THR 10 HA - VAL 35 HN [ 1.80 5.00] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.11 .. 0.11]
253-> TYR 40 HN - ILE 75 HA [ 1.80 5.00] 0.00 0.00 0.00 0.17 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 0.00 0.03 0.01 - 4 [ 0.01 .. 0.17]
286-> LYS 18 HB* - LEU 55 HN [ 1.80 5.00] 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.00 - 3 [ 0.05 .. 0.14]
314-> LEU 13 HN - VAL 33 HB [ 1.80 5.00] 0.02 0.03 0.09 0.10 0.00 0.05 0.00 0.02 0.06 0.14 0.04 0.03 0.00 0.02 0.09 0.03 0.07 0.00 0.00 0.00 - 15 [ 0.00 .. 0.14]
330-> LYS 36 HN - VAL 78 HG2* [ 1.80 5.00] 0.14 0.09 0.11 0.13 0.14 0.11 0.09 0.19 0.10 0.14 0.11 0.08 0.06 0.12 0.36 0.19 0.14 0.16 0.11 0.15 - 20 [ 0.06 .. 0.36]
347-> TYR 40 HD* - ARG 7 HA [ 1.80 5.00] 0.00 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.13 0.00 0.00 0.42 0.00 0.00 0.02 0.00 0.00 0.00 0.00 - 5 [ 0.00 .. 0.42]
368-> THR 20 HA - LEU 55 HD1* [ 1.80 5.00] 0.00 0.05 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.40 0.04 0.00 - 4 [ 0.04 .. 0.40]
369-> THR 20 HA - LEU 55 HD2* [ 1.80 5.00] 0.00 0.00 0.00 0.06 0.10 0.00 0.00 0.00 0.24 0.00 0.00 0.00 0.00 0.16 0.12 0.11 0.06 0.00 0.00 0.00 - 7 [ 0.06 .. 0.24]
382-> VAL 33 HG1* - ALA 51 HA [ 1.80 5.00] 0.01 0.04 0.11 0.09 0.03 0.00 0.07 0.07 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.05 0.00 - 9 [ 0.01 .. 0.11]
408-> ASP 8 HB* - LYS 36 HD* [ 1.80 5.00] 0.00 0.00 0.00 0.00 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 - 1 [ 0.15 .. 0.15]
409-> PRO 9 HD* - ASN 41 HD2* [ 1.80 5.00] 0.00 0.24 0.01 0.00 0.00 0.00 0.00 0.08 0.13 0.00 0.05 0.00 0.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 6 [ 0.01 .. 0.34]
410-> PRO 9 HD* - ILE 75 HD1* [ 1.80 5.00] 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 0.11 0.00 0.00 0.00 0.00 - 2 [ 0.11 .. 0.17]
462-> ALA 17 HB* - LEU 89 HD2* [ 1.80 5.00] 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.10 0.00 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 0.00 - 5 [ 0.00 .. 0.10]
473-> PRO 21 HD* - LEU 89 HD2* [ 1.80 5.00] 0.14 0.11 0.00 0.10 0.00 0.00 0.00 0.29 0.23 0.35 0.00 0.21 0.20 0.04 0.12 0.00 0.00 0.05 0.00 0.00 - 11 [ 0.04 .. 0.35]
505-> VAL 35 HG1* - GLU 79 HB* [ 1.80 5.00] 0.00 0.00 0.18 0.00 0.00 0.12 0.10 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.14 0.00 0.00 - 5 [ 0.04 .. 0.18]
520-> GLU 38 HG* - VAL 78 HG1* [ 1.80 5.00] 0.29 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.12 0.00 0.00 0.14 0.72 0.00 0.33 0.07 0.26 0.36 0.00 0.10 - 10 [ 0.07 .. 0.72]
523-> ASN 41 HB* - ILE 75 HG1* [ 1.80 5.00] 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.20 0.02 0.00 0.00 0.11 0.04 0.00 - 6 [ 0.02 .. 0.20]
525-> ASN 41 HD2* - ILE 44 HD1* [ 1.80 5.00] 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.01 0.03 - 5 [ 0.01 .. 0.11]
539-> TYR 52 HB* - LYS 68 HD* [ 1.80 5.00] 0.00 0.25 0.42 0.66 0.00 0.32 0.36 0.37 0.38 0.61 0.35 0.16 0.53 0.43 0.16 0.39 0.33 0.36 0.42 0.44 - 18 [ 0.16 .. 0.66]
628-> THR 28 HN - THR 28 HB [ 1.80 3.50] 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 0.15 0.00 0.00 0.00 0.00 - 1 [ 0.15 .. 0.15]
760-> ARG 34 HA - VAL 35 HG1* [ 1.80 5.00] 0.00 0.44 0.00 0.43 0.00 0.00 0.00 0.44 0.44 0.00 0.00 0.00 0.00 0.40 0.40 0.00 0.41 0.00 0.00 0.00 - 7 [ 0.40 .. 0.44]
778-> ILE 80 HG2* - SER 81 HA [ 1.80 5.00] 0.00 0.45 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 [ 0.45 .. 0.45]
781-> PRO 82 HA - ARG 83 HE [ 1.80 5.00] 0.01 0.02 0.06 0.04 0.03 0.03 0.04 0.00 0.02 0.83 0.01 0.02 0.05 0.00 0.05 0.01 0.01 0.04 0.01 0.03 - 18 [ 0.01 .. 0.83]
818-> ASN 45 O - LEU 49 HN [ 1.60 2.30] 0.02 0.00 0.13 0.00 0.05 0.02 0.05 0.10 0.06 0.10 0.00 0.03 0.06 0.03 0.05 0.01 0.06 0.04 0.05 0.02 - 18 [ 0.00 .. 0.13]
-------------------------------------------
Number of Violations greater than 0.10 5 7 6 7 5 4 3 4 10 7 4 3 7 7 9 6 4 9 3 4
-------------------------------------------
---- 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: 4 3 5 5 5 3 1 1 5 4 2 2 3 4 5 5 1 5 2 2 3.35
0.2 - 0.5 ang: 1 4 1 1 0 1 2 3 5 1 1 1 2 3 4 1 3 4 1 1 2.00
> 0.5 ang: 0 0 0 1 0 0 0 0 0 2 1 0 2 0 0 0 0 0 0 1 0.35
Total : 26 24 19 25 27 22 29 23 27 19 29 25 23 27 28 32 28 29 27 20 25.45
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 : 0.292 0.452 0.420 0.662 0.154 0.318 0.357 0.441 0.439 0.831 1.217 0.210 0.717 0.427 0.405 0.389 0.409 0.396 0.423 0.825 1.217
Max Intra Viol : 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 0.148 0.000 0.000 0.000 0.090 0.148
Max Seque Viol : 0.139 0.452 0.113 0.428 0.124 0.109 0.099 0.441 0.439 0.831 0.134 0.032 0.086 0.402 0.405 0.096 0.409 0.284 0.104 0.050 0.831
Max Medium Viol : 0.063 0.112 0.130 0.102 0.092 0.034 0.223 0.095 0.107 0.099 1.217 0.028 0.060 0.070 0.104 0.114 0.063 0.071 0.097 0.825 1.217
Max Long Viol : 0.292 0.251 0.420 0.662 0.154 0.318 0.357 0.373 0.384 0.614 0.349 0.210 0.717 0.427 0.358 0.389 0.329 0.396 0.423 0.435 0.717
Average Violation : 0.002 0.003 0.002 0.003 0.002 0.002 0.002 0.003 0.004 0.003 0.003 0.002 0.004 0.003 0.003 0.002 0.002 0.003 0.002 0.003 0.00259
Avge Intra Viol : 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 0.001 0.000 0.000 0.000 0.001 0.00010
Avge Seque Viol : 0.001 0.001 0.001 0.000 0.002 0.000 0.002 0.001 0.001 0.001 0.006 0.000 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.004 0.00126
Avge Mediu Viol : 0.005 0.017 0.003 0.011 0.004 0.005 0.004 0.009 0.015 0.013 0.004 0.002 0.003 0.013 0.014 0.003 0.010 0.009 0.004 0.003 0.00759
Avge Long Viol : 0.002 0.002 0.003 0.004 0.002 0.002 0.003 0.003 0.004 0.004 0.002 0.003 0.007 0.003 0.004 0.003 0.003 0.005 0.003 0.002 0.00338
RMS Violation : 0.015 0.026 0.019 0.030 0.013 0.014 0.018 0.025 0.029 0.039 0.045 0.012 0.038 0.026 0.028 0.019 0.022 0.027 0.017 0.033 0.02633
RMS Intra : 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 0.013 0.000 0.000 0.000 0.007 0.00334
RMS Sequential : 0.006 0.008 0.009 0.007 0.011 0.003 0.017 0.009 0.010 0.008 0.081 0.003 0.006 0.005 0.008 0.008 0.006 0.006 0.008 0.055 0.02330
RMS Medium range : 0.022 0.075 0.016 0.053 0.017 0.019 0.015 0.053 0.067 0.096 0.018 0.006 0.014 0.062 0.066 0.014 0.050 0.041 0.017 0.012 0.04466
RMS Long range : 0.019 0.020 0.026 0.037 0.015 0.019 0.023 0.027 0.029 0.039 0.020 0.018 0.056 0.027 0.029 0.025 0.024 0.035 0.024 0.025 0.02829
Final --global-- Summary for 20 models, 841 NOEs/model, 16820 NOEs total
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Summ of viol : 43.507
Summ sq. viol : 11.663
Maximum viol : 1.217
Average viol : 0.00259
RMSD viol : 0.02633
Std. Dev. viol : 0.02620
RMS Intra : 0.00334
RMS Seque : 0.02330
RMS Medi : 0.04466
RMS Long : 0.02829
table of dihedral angle constraints violations
---- 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 : 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.00
> 10. degrees : 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.00
Total : 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.00
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 : 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
Max PHI Viol : 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
Max PSI Viol : 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
Average 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 0.000
Avge PHI Viol : 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
Avge PSI Viol : 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
RMS 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
RMS PHI Viol : 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
RMS PSI Viol : 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
Final --global-- Summary for 20 models, 66 ACOs/model, 1320 ACOs total
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Summ. Viol. : 0.00
Summ. Sq. Viol. : 0.00
Max. Viol. : 0.000
Avg. Viol. : 0.00000
RMS Viol. : 0.00000
Std. Dev. Viol. : 0.00000
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
# -----------------------------------------------------------------------------------
SER A 1 0.186 0.406
SER A 2 0.882 0.148 0.288
GLN A 3 0.591 0.177 0.415 0.155 0.782
THR A 4 0.824 0.224 0.372
LEU A 5 0.927 0.234 0.816 0.867
ASP A 6 0.801 0.346 0.434 0.899
ARG A 7 0.768 0.466 0.378 0.993 0.374 0.773 1.000
ASP A 8 0.658 0.970 0.529 0.892
PRO A 9 0.992 0.989 0.940 0.887 9 9
THR A 10 0.995 0.998 1.000 10 10
LEU A 11 0.997 0.996 0.907 0.741 11 11
THR A 12 0.997 0.996 1.000 12 12
LEU A 13 0.999 0.985 0.999 1.000 13 13
SER A 14 0.988 0.998 0.571 14 14
LEU A 15 0.998 0.998 0.999 0.957 15 15
ILE A 16 0.999 0.998 1.000 1.000 16 16
ALA A 17 0.990 0.987 17 17
LYS A 18 0.961 0.515 0.936 0.601 0.994 0.689
ASN A 19 0.512 0.878 0.675 0.906
THR A 20 0.872 0.991 0.870 20
PRO A 21 0.987 0.992 0.898 0.822 21 21
ALA A 22 0.993 0.520
ASN A 23 0.524 0.952 0.947 0.881
SER A 24 0.978 0.974 0.322 24 24
MET A 25 0.992 0.999 1.000 0.999 0.929 25 25
ILE A 26 0.999 0.997 1.000 1.000 26 26
MET A 27 0.992 0.987 0.603 0.488 0.393 27 27
THR A 28 0.992 0.978 0.930 28 28
LYS A 29 0.988 0.992 0.871 1.000 1.000 1.000 29 29
LEU A 30 0.993 0.998 0.992 0.858 30 30
PRO A 31 0.993 0.988 0.939 0.892 31 31
SER A 32 0.983 0.988 0.509 32 32
VAL A 33 0.982 0.996 0.495 33 33
ARG A 34 0.994 0.985 0.712 0.996 0.552 0.943 1.000 34 34
VAL A 35 0.995 0.971 0.556 35 35
LYS A 36 0.992 0.999 0.932 0.994 0.466 0.999 36 36
THR A 37 0.997 0.994 1.000 37 37
GLU A 38 0.988 0.991 0.575 0.999 0.956 38 38
GLY A 39 0.989 0.973 39 39
TYR A 40 0.968 0.974 0.588 0.988 40 40
ASN A 41 0.939 0.946 0.492 0.485 41 41
PRO A 42 0.997 0.953 0.979 0.950 42 42
SER A 43 0.928 0.702 0.557
ILE A 44 0.758 0.990 0.999 0.563
ASN A 45 0.975 0.870 0.621 0.944 45
VAL A 46 0.993 0.990 0.395 46 46
ASN A 47 0.998 0.996 1.000 1.000 47 47
GLU A 48 0.992 0.993 0.931 0.707 0.894 48 48
LEU A 49 0.998 0.996 1.000 1.000 49 49
PHE A 50 0.999 0.989 1.000 0.999 50 50
ALA A 51 0.999 0.997 51 51
TYR A 52 0.994 0.997 0.860 1.000 52 52
VAL A 53 0.997 0.994 0.997 53 53
ASP A 54 0.994 0.997 0.935 0.964 54 54
LEU A 55 0.993 0.926 0.956 0.453 55 55
SER A 56 0.990 0.457 0.070
GLY A 57 0.379 0.535
SER A 58 0.746 0.635 0.319
GLU A 59 0.912 0.980 0.593 0.999 0.976 59 59
PRO A 60 0.988 0.969 0.905 0.835 60 60
GLY A 61 0.924 0.995 61 61
GLU A 62 0.997 0.995 0.702 0.999 1.000 62 62
HIS A 63 0.997 0.994 0.934 0.899 63 63
ASP A 64 0.998 0.999 1.000 1.000 64 64
TYR A 65 0.998 0.994 0.999 0.999 65 65
GLU A 66 0.994 0.997 0.930 1.000 1.000 66 66
VAL A 67 0.997 0.995 1.000 67 67
LYS A 68 0.997 0.967 1.000 0.999 0.999 0.999 68 68
VAL A 69 0.983 0.998 1.000 69 69
GLU A 70 0.996 0.993 0.637 0.935 0.871 70 70
PRO A 71 0.991 0.988 0.939 0.889 71 71
ILE A 72 0.992 0.998 0.999 0.957 72 72
PRO A 73 0.983 0.693 0.897 0.826
ASN A 74 0.614 0.951 0.937 0.906
ILE A 75 0.984 0.999 0.999 0.466 75 75
LYS A 76 0.998 0.987 0.863 1.000 1.000 1.000 76 76
ILE A 77 0.979 0.999 0.999 0.999 77 77
VAL A 78 0.999 0.999 1.000 78 78
GLU A 79 0.980 0.987 0.581 0.926 0.974 79 79
ILE A 80 0.977 0.808 0.858 0.955 80
SER A 81 0.860 0.996 1.000 81
PRO A 82 0.999 0.987 1.000 1.000 82 82
ARG A 83 0.985 0.990 0.942 0.999 0.995 0.997 1.000 83 83
VAL A 84 0.999 1.000 1.000 84 84
VAL A 85 1.000 0.999 1.000 85 85
THR A 86 0.999 0.999 1.000 86 86
LEU A 87 0.999 0.998 1.000 1.000 87 87
GLN A 88 0.999 0.998 1.000 1.000 0.999 88 88
LEU A 89 0.997 0.994 0.997 0.999 89 89
GLU A 90 0.996 0.988 0.926 0.870 0.966 90 90
HIS A 91 0.994 0.979 0.585 0.743 91 91
HIS A 92 0.951 0.307 0.860 0.189
HIS A 93 0.915 0.547 0.507 0.543
HIS A 94 0.686 0.244 0.437 0.672
HIS A 95 0.864 0.164 0.409 0.357
HIS A 96 0.619 0.632 0.399
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 `DHR29B_R3Cons_em_bcr3.pdb'
>
> Kabsch RMSD of backbone atoms in res. A[9..17],A[24..42],A[46..55],A[59..72],A[75..79],A[82..91],for model 1 is: 0.486
> Kabsch RMSD of backbone atoms in res. A[9..17],A[24..42],A[46..55],A[59..72],A[75..79],A[82..91],for model 2 is: 0.435
> Kabsch RMSD of backbone atoms in res. A[9..17],A[24..42],A[46..55],A[59..72],A[75..79],A[82..91],for model 3 is: 0.492
> Kabsch RMSD of backbone atoms in res. A[9..17],A[24..42],A[46..55],A[59..72],A[75..79],A[82..91],for model 4 is: 0.512
> Kabsch RMSD of backbone atoms in res. A[9..17],A[24..42],A[46..55],A[59..72],A[75..79],A[82..91],for model 5 is: 0.560
> Kabsch RMSD of backbone atoms in res. A[9..17],A[24..42],A[46..55],A[59..72],A[75..79],A[82..91],for model 6 is: 0.574
> Kabsch RMSD of backbone atoms in res. A[9..17],A[24..42],A[46..55],A[59..72],A[75..79],A[82..91],for model 7 is: 0.475
> Kabsch RMSD of backbone atoms in res. A[9..17],A[24..42],A[46..55],A[59..72],A[75..79],A[82..91],for model 8 is: 0.478
> Kabsch RMSD of backbone atoms in res. A[9..17],A[24..42],A[46..55],A[59..72],A[75..79],A[82..91],for model 9 is: 0.385
> Kabsch RMSD of backbone atoms in res. A[9..17],A[24..42],A[46..55],A[59..72],A[75..79],A[82..91],for model 10 is: 0.498
> Kabsch RMSD of backbone atoms in res. A[9..17],A[24..42],A[46..55],A[59..72],A[75..79],A[82..91],for model 11 is: 0.379 (*)
> Kabsch RMSD of backbone atoms in res. A[9..17],A[24..42],A[46..55],A[59..72],A[75..79],A[82..91],for model 12 is: 0.437
> Kabsch RMSD of backbone atoms in res. A[9..17],A[24..42],A[46..55],A[59..72],A[75..79],A[82..91],for model 13 is: 0.452
> Kabsch RMSD of backbone atoms in res. A[9..17],A[24..42],A[46..55],A[59..72],A[75..79],A[82..91],for model 14 is: 0.504
> Kabsch RMSD of backbone atoms in res. A[9..17],A[24..42],A[46..55],A[59..72],A[75..79],A[82..91],for model 15 is: 0.586
> Kabsch RMSD of backbone atoms in res. A[9..17],A[24..42],A[46..55],A[59..72],A[75..79],A[82..91],for model 16 is: 0.842
> Kabsch RMSD of backbone atoms in res. A[9..17],A[24..42],A[46..55],A[59..72],A[75..79],A[82..91],for model 17 is: 0.391
> Kabsch RMSD of backbone atoms in res. A[9..17],A[24..42],A[46..55],A[59..72],A[75..79],A[82..91],for model 18 is: 0.520
> Kabsch RMSD of backbone atoms in res. A[9..17],A[24..42],A[46..55],A[59..72],A[75..79],A[82..91],for model 19 is: 0.399
> Kabsch RMSD of backbone atoms in res. A[9..17],A[24..42],A[46..55],A[59..72],A[75..79],A[82..91],for model 20 is: 0.461
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[9..17],[24..42],[46..55],[59..72],[75..79],[82..91], is: 0.493
> Range of RMSD values to reference struct. is 0.379 to 0.842
> Kabsch RMSD of heavy atoms in res. A[9..17],A[24..42],A[46..55],A[59..72],A[75..79],A[82..91],for model 1 is: 0.967
> Kabsch RMSD of heavy atoms in res. A[9..17],A[24..42],A[46..55],A[59..72],A[75..79],A[82..91],for model 2 is: 0.903
> Kabsch RMSD of heavy atoms in res. A[9..17],A[24..42],A[46..55],A[59..72],A[75..79],A[82..91],for model 3 is: 0.751
> Kabsch RMSD of heavy atoms in res. A[9..17],A[24..42],A[46..55],A[59..72],A[75..79],A[82..91],for model 4 is: 0.777
> Kabsch RMSD of heavy atoms in res. A[9..17],A[24..42],A[46..55],A[59..72],A[75..79],A[82..91],for model 5 is: 0.912
> Kabsch RMSD of heavy atoms in res. A[9..17],A[24..42],A[46..55],A[59..72],A[75..79],A[82..91],for model 6 is: 0.970
> Kabsch RMSD of heavy atoms in res. A[9..17],A[24..42],A[46..55],A[59..72],A[75..79],A[82..91],for model 7 is: 0.814
> Kabsch RMSD of heavy atoms in res. A[9..17],A[24..42],A[46..55],A[59..72],A[75..79],A[82..91],for model 8 is: 0.813
> Kabsch RMSD of heavy atoms in res. A[9..17],A[24..42],A[46..55],A[59..72],A[75..79],A[82..91],for model 9 is: 0.747
> Kabsch RMSD of heavy atoms in res. A[9..17],A[24..42],A[46..55],A[59..72],A[75..79],A[82..91],for model 10 is: 0.956
> Kabsch RMSD of heavy atoms in res. A[9..17],A[24..42],A[46..55],A[59..72],A[75..79],A[82..91],for model 11 is: 0.747
> Kabsch RMSD of heavy atoms in res. A[9..17],A[24..42],A[46..55],A[59..72],A[75..79],A[82..91],for model 12 is: 0.902
> Kabsch RMSD of heavy atoms in res. A[9..17],A[24..42],A[46..55],A[59..72],A[75..79],A[82..91],for model 13 is: 0.780
> Kabsch RMSD of heavy atoms in res. A[9..17],A[24..42],A[46..55],A[59..72],A[75..79],A[82..91],for model 14 is: 0.827
> Kabsch RMSD of heavy atoms in res. A[9..17],A[24..42],A[46..55],A[59..72],A[75..79],A[82..91],for model 15 is: 0.777
> Kabsch RMSD of heavy atoms in res. A[9..17],A[24..42],A[46..55],A[59..72],A[75..79],A[82..91],for model 16 is: 1.076
> Kabsch RMSD of heavy atoms in res. A[9..17],A[24..42],A[46..55],A[59..72],A[75..79],A[82..91],for model 17 is: 0.669 (*)
> Kabsch RMSD of heavy atoms in res. A[9..17],A[24..42],A[46..55],A[59..72],A[75..79],A[82..91],for model 18 is: 0.875
> Kabsch RMSD of heavy atoms in res. A[9..17],A[24..42],A[46..55],A[59..72],A[75..79],A[82..91],for model 19 is: 0.754
> Kabsch RMSD of heavy atoms in res. A[9..17],A[24..42],A[46..55],A[59..72],A[75..79],A[82..91],for model 20 is: 0.786
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[9..17],[24..42],[46..55],[59..72],[75..79],[82..91], is: 0.840
> Range of RMSD values to reference struct. is 0.669 to 1.076
Text report of backbone RMSD for entire protein
> Kabsch RMSD of backb atoms in res. *[1..96],for model 1 is: 2.984
> Kabsch RMSD of backb atoms in res. *[1..96],for model 2 is: 2.244
> Kabsch RMSD of backb atoms in res. *[1..96],for model 3 is: 2.724
> Kabsch RMSD of backb atoms in res. *[1..96],for model 4 is: 1.969
> Kabsch RMSD of backb atoms in res. *[1..96],for model 5 is: 3.382
> Kabsch RMSD of backb atoms in res. *[1..96],for model 6 is: 1.948
> Kabsch RMSD of backb atoms in res. *[1..96],for model 7 is: 2.186
> Kabsch RMSD of backb atoms in res. *[1..96],for model 8 is: 1.945
> Kabsch RMSD of backb atoms in res. *[1..96],for model 9 is: 1.440 (*)
> Kabsch RMSD of backb atoms in res. *[1..96],for model 10 is: 2.475
> Kabsch RMSD of backb atoms in res. *[1..96],for model 11 is: 1.942
> Kabsch RMSD of backb atoms in res. *[1..96],for model 12 is: 1.723
> Kabsch RMSD of backb atoms in res. *[1..96],for model 13 is: 2.156
> Kabsch RMSD of backb atoms in res. *[1..96],for model 14 is: 2.206
> Kabsch RMSD of backb atoms in res. *[1..96],for model 15 is: 2.119
> Kabsch RMSD of backb atoms in res. *[1..96],for model 16 is: 2.572
> Kabsch RMSD of backb atoms in res. *[1..96],for model 17 is: 1.698
> Kabsch RMSD of backb atoms in res. *[1..96],for model 18 is: 1.550
> Kabsch RMSD of backb atoms in res. *[1..96],for model 19 is: 1.756
> Kabsch RMSD of backb atoms in res. *[1..96],for model 20 is: 2.042
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[1..96], is: 2.153
> Range of RMSD values to reference struct. is 1.440 to 3.382
Text report of heavy atom RMSD for entire protein
> Kabsch RMSD of heavy atoms in res. *[1..96],for model 1 is: 3.311
> Kabsch RMSD of heavy atoms in res. *[1..96],for model 2 is: 2.679
> Kabsch RMSD of heavy atoms in res. *[1..96],for model 3 is: 2.865
> Kabsch RMSD of heavy atoms in res. *[1..96],for model 4 is: 2.367
> Kabsch RMSD of heavy atoms in res. *[1..96],for model 5 is: 3.476
> Kabsch RMSD of heavy atoms in res. *[1..96],for model 6 is: 2.373
> Kabsch RMSD of heavy atoms in res. *[1..96],for model 7 is: 2.528
> Kabsch RMSD of heavy atoms in res. *[1..96],for model 8 is: 2.442
> Kabsch RMSD of heavy atoms in res. *[1..96],for model 9 is: 1.769 (*)
> Kabsch RMSD of heavy atoms in res. *[1..96],for model 10 is: 2.787
> Kabsch RMSD of heavy atoms in res. *[1..96],for model 11 is: 2.309
> Kabsch RMSD of heavy atoms in res. *[1..96],for model 12 is: 2.171
> Kabsch RMSD of heavy atoms in res. *[1..96],for model 13 is: 2.506
> Kabsch RMSD of heavy atoms in res. *[1..96],for model 14 is: 2.845
> Kabsch RMSD of heavy atoms in res. *[1..96],for model 15 is: 2.349
> Kabsch RMSD of heavy atoms in res. *[1..96],for model 16 is: 2.927
> Kabsch RMSD of heavy atoms in res. *[1..96],for model 17 is: 2.116
> Kabsch RMSD of heavy atoms in res. *[1..96],for model 18 is: 1.895
> Kabsch RMSD of heavy atoms in res. *[1..96],for model 19 is: 2.119
> Kabsch RMSD of heavy atoms in res. *[1..96],for model 20 is: 2.424
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[1..96], is: 2.513
> Range of RMSD values to reference struct. is 1.769 to 3.476
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 2.2 0.5 0.5
All heavy atoms 2.5 0.9 0.9
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 >>>----------+
| |
| DHR29B_R3Cons_em_bcr3_020.rin 0.0 1400 residues |
| |
| Ramachandran plot: 94.0% core 6.0% allow 0.0% gener 0.0% disall |
| |
+| All Ramachandrans: 23 labelled residues (out of1400) |
+| Chi1-chi2 plots: 1 labelled residues (out of 840) |
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
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
9 -0.12
10 0.31
11 -0.08
12 -0.16
13 -0.43
14 -0.06
15 -0.16
16 -0.54
17 -1.17
24 -0.50
25 -0.30
26 -0.13
27 -0.17
28 -0.80
29 -0.75
30 -0.65
31 -2.42
32 -0.34
33 -0.12
34 -0.63
35 0.04
36 -0.32
37 0.21
38 -0.86
39 -0.93
40 0.13
41 -1.30
42 -1.95
45 -0.58
46 -0.36
47 0.62
48 -0.48
49 -0.20
50 -0.49
51 -0.95
52 0.18
53 0.12
54 0.00
55 -1.99
59 -0.67
60 -0.04
61 -0.87
62 -0.92
63 -0.27
64 -0.49
65 0.47
66 -0.38
67 -0.48
68 -0.35
69 0.14
70 -0.78
71 0.05
72 0.27
75 0.13
76 -0.36
77 -0.48
78 -2.26
79 -0.58
80 -0.59
81 -1.00
82 -0.24
83 -0.70
84 0.16
85 -0.03
86 -0.14
87 -0.20
88 -0.35
89 -0.09
90 -0.96
91 -0.41
#Reported_Model_Average -0.439
#Overall_Average_Reported -0.439
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
9 -0.12
10 0.52
11 0.17
12 0.29
13 0.06
14 -0.17
15 0.00
16 -0.22
17 -1.17
24 -0.10
25 -0.01
26 0.36
27 0.14
28 0.00
29 0.06
30 0.02
31 -2.42
32 0.19
33 -0.37
34 0.10
35 -0.03
36 0.23
37 0.37
38 0.06
39 -0.93
40 0.40
41 -0.58
42 -1.95
45 0.03
46 -0.24
47 0.91
48 0.26
49 0.34
50 0.18
51 -0.95
52 -0.16
53 -0.23
54 0.09
55 -1.10
59 0.16
60 -0.04
61 -0.87
62 0.10
63 0.47
64 0.32
65 0.60
66 0.21
67 0.12
68 0.38
69 0.46
70 0.09
71 0.05
72 0.34
75 0.26
76 0.26
77 -0.45
78 -1.04
79 0.19
80 0.01
81 -0.60
82 -0.24
83 0.11
84 0.43
85 -0.11
86 0.23
87 0.27
88 0.16
89 0.36
90 -0.17
91 0.17
#Reported_Model_Average -0.053
#Overall_Average_Reported -0.053
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
9 -0.11 0.44 0.44 0.44 -0.07 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 -0.11 0.44 0.44 0.44 0.44
10 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79
11 1.07 0.36 0.36 0.36 1.07 0.36 0.36 1.07 1.07 1.07 1.07 0.36 0.36 1.07 1.07 0.36 0.36 0.36 1.07 0.36
12 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79
13 1.07 1.07 0.36 1.07 1.07 1.07 0.36 1.07 0.36 0.36 1.07 0.36 1.07 1.07 0.36 0.36 0.36 0.36 1.07 1.07
14 0.65 0.65 0.49 0.65 0.65 0.65 0.65 0.65 0.49 0.49 0.65 0.49 0.65 0.65 0.65 0.65 0.65 0.49 0.49 0.65
15 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07
16 -0.35 0.09 0.09 -0.35 0.09 -0.35 -0.35 0.09 -0.35 -0.35 -0.35 -0.35 0.09 0.09 -0.35 -0.35 -0.35 -0.35 -0.35 0.09
17 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
24 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49
25 -0.76 -0.76 -0.76 -0.76 -0.76 -0.76 -0.68 -0.68 -0.68 -0.76 -0.76 -0.76 -0.76 -0.76 -0.76 -0.76 -0.76 -0.68 -0.68 -0.76
26 1.50 1.07 1.50 1.50 1.07 1.07 1.07 1.07 1.50 1.50 1.50 1.07 1.50 1.50 1.50 1.07 1.07 1.07 1.07 1.50
27 -0.83 -0.83 -0.83 -0.83 -0.83 -0.83 -0.83 0.23 -0.83 -0.83 -0.83 -0.83 -0.83 -0.83 -0.83 -0.83 -0.83 -0.83 -0.83 -0.83
28 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 0.08 0.08
29 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10
30 1.06 0.77 0.77 0.77 0.77 0.77 0.77 1.06 1.06 1.06 0.77 0.77 1.06 0.77 0.77 0.77 1.06 0.77 0.77 0.77
31 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 0.64 0.44 0.44 0.44 0.44
32 0.49 0.65 0.49 0.49 0.65 0.49 0.65 0.49 0.49 0.49 0.65 0.49 0.49 0.49 0.49 0.65 0.49 0.49 0.49 0.49
33 1.18 1.18 1.18 1.18 1.18 0.71 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 0.71 1.18 1.18 1.18 1.18
34 0.19 -1.12 0.19 -1.12 -1.12 -1.12 0.19 -1.12 0.19 0.19 0.19 0.19 -1.12 -1.12 -1.12 0.19 0.19 0.19 -1.12 -1.12
35 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18
36 0.35 0.55 0.55 0.35 0.55 0.55 0.55 0.35 0.35 0.35 0.55 0.35 0.35 0.55 0.55 0.55 0.35 0.55 0.35 0.55
37 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95
38 0.41 0.41 0.41 -0.42 0.41 0.41 0.41 0.41 -0.42 -0.42 -0.42 0.41 -0.42 0.41 0.41 0.41 -0.42 -0.42 -0.20 0.41
39 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
40 -0.43 -0.43 -0.43 -0.43 -0.43 1.25 -0.43 -0.43 -0.43 -0.43 -0.43 -0.43 -0.43 1.25 1.25 -0.43 -0.43 -0.43 -1.04 -0.43
41 -0.56 -0.26 -0.26 -2.61 -0.26 -0.26 -0.26 -0.26 -0.26 -0.26 -0.26 -0.26 -0.26 -0.26 -0.26 -2.61 -0.26 -0.26 -0.26 -0.26
42 0.44 0.44 0.44 0.25 0.44 0.44 0.25 0.25 0.44 0.44 0.44 0.25 0.44 0.44 0.44 0.44 0.25 0.25 0.44 0.44
45 0.51 0.51 0.51 0.51 0.41 0.51 0.41 0.51 0.51 0.41 0.51 0.41 0.51 0.51 0.51 0.51 0.51 0.41 0.51 0.51
46 -0.74 -0.74 -0.09 -0.74 -0.09 1.00 1.00 -0.74 -0.74 -0.09 -0.74 -0.09 -0.74 -0.74 -0.74 -0.09 -0.74 0.66 -0.09 -0.09
47 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41
48 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.04 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.04
49 1.06 1.06 0.77 1.06 1.06 0.29 0.29 0.77 1.06 0.77 1.06 -0.33 0.77 0.77 1.06 0.77 0.77 -0.68 1.06 1.06
50 -0.84 0.71 -0.84 -0.84 0.71 0.71 0.71 -0.84 -0.84 -0.84 -0.84 0.71 0.71 -0.84 -0.84 0.71 -0.84 0.71 -0.84 0.71
51 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
52 1.30 1.09 1.09 1.30 1.30 1.09 1.09 1.30 1.09 1.30 1.30 1.09 1.30 1.30 1.30 1.30 1.09 1.09 1.30 1.30
53 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18
54 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.61 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03
55 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 1.06 1.06 1.06 1.06 1.06 1.06 1.06
59 0.28 0.28 0.28 0.28 0.28 0.04 0.28 0.04 0.28 0.28 0.28 0.04 0.28 0.28 0.28 0.28 0.28 0.04 0.28 0.28
60 0.44 0.44 0.44 0.44 0.44 -0.07 0.44 0.64 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.25 0.44 0.44 0.44
61 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75
62 0.41 0.41 0.41 0.41 0.41 -0.37 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41
63 -0.49 -0.49 -0.49 -0.49 -0.49 -0.49 -0.49 -0.49 0.80 0.80 0.80 0.80 0.80 0.80 0.80 -0.49 0.80 0.80 0.80 -0.49
64 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03
65 1.30 1.09 1.09 1.09 1.09 1.30 1.09 1.30 1.09 1.09 1.09 1.09 1.09 1.09 1.30 1.09 1.09 1.30 1.30 1.30
66 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41
67 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 0.71 1.18
68 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.35 0.55 0.55 0.55 0.55 0.35 0.55 0.55 0.55
69 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18
70 0.28 -0.59 -0.59 -0.59 -0.46 -0.46 -0.59 0.28 0.28 -0.59 -0.59 -0.59 -0.59 -0.59 0.28 0.28 0.28 -0.59 -0.59 -0.59
71 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.44 0.25 0.25 0.25 0.25 0.25 0.25
72 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93
75 -0.54 -0.54 -0.54 -0.54 0.81 0.81 -0.54 0.81 0.81 -0.54 0.81 -0.54 -0.54 0.81 -0.54 -0.54 -0.54 0.81 0.81 -0.54
76 0.55 -1.54 0.55 -1.54 0.55 -1.54 0.55 -1.54 0.55 0.55 -1.54 -1.54 -1.54 -1.54 -1.54 0.55 -1.54 -1.54 0.55 0.55
77 0.09 0.09 0.09 0.09 1.50 0.09 0.09 0.09 0.09 0.09 0.09 0.09 0.09 0.09 0.09 0.09 0.09 0.09 1.07 0.09
78 0.08 0.44 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.44 0.44 0.08 0.08 0.08 0.08 0.08 0.08
79 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41
80 1.07 0.26 0.09 1.07 1.07 1.07 1.07 1.07 0.26 0.26 1.07 1.07 0.09 0.26 1.07 0.09 0.26 1.07 1.07 0.09
81 0.65 0.65 0.65 0.65 0.65 0.65 0.65 0.65 0.65 0.65 0.65 0.65 0.49 0.65 0.65 0.65 0.65 0.65 0.49 0.65
82 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
83 0.24 -0.41 -0.41 0.24 -0.41 0.24 0.24 -0.41 -0.41 0.24 -0.41 -0.41 -0.41 -0.41 0.24 -0.41 -0.41 -0.41 0.24 0.24
84 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 0.08 0.08
85 1.18 1.18 0.44 0.44 1.18 1.18 0.44 1.18 1.18 0.44 0.44 1.18 0.44 1.18 1.18 1.18 1.18 1.18 1.18 0.44
86 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79
87 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07
88 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 -2.38 0.10 0.10 0.10 -2.38
89 0.36 0.36 0.14 0.36 0.14 0.36 0.14 1.07 0.36 0.36 0.14 0.14 0.14 1.07 0.36 0.14 0.14 0.36 0.36 0.36
90 0.41 0.41 0.41 -0.42 -0.68 0.41 -0.68 -0.42 0.41 0.41 -0.68 -0.68 -0.68 0.41 -0.42 -0.68 0.41 0.41 0.41 -0.20
91 -0.49 -0.49 -0.49 -0.49 -0.49 0.80 -0.49 -0.49 -0.49 0.80 0.80 -0.49 -0.49 -0.49 -0.49 -0.49 -0.49 -0.49 -0.49 -0.49
#Reported_Model_Average 0.464 0.406 0.408 0.327 0.479 0.465 0.436 0.445 0.460 0.455 0.437 0.386 0.383 0.463 0.449 0.352 0.384 0.428 0.468 0.402
#Overall_Average_Reported 0.425
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
9 -0.11 0.44 0.44 0.44 -0.07 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 -0.11 0.44 0.44 0.44 0.44
10 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79
11 1.07 0.36 0.36 0.36 1.07 0.36 0.36 1.07 1.07 1.07 1.07 0.36 0.36 1.07 1.07 0.36 0.36 0.36 1.07 0.36
12 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79
13 1.07 1.07 0.36 1.07 1.07 1.07 0.36 1.07 0.36 0.36 1.07 0.36 1.07 1.07 0.36 0.36 0.36 0.36 1.07 1.07
14 0.65 0.65 0.49 0.65 0.65 0.65 0.65 0.65 0.49 0.49 0.65 0.49 0.65 0.65 0.65 0.65 0.65 0.49 0.49 0.65
15 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07
16 -0.35 0.09 0.09 -0.35 0.09 -0.35 -0.35 0.09 -0.35 -0.35 -0.35 -0.35 0.09 0.09 -0.35 -0.35 -0.35 -0.35 -0.35 0.09
17 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
24 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49
25 -0.76 -0.76 -0.76 -0.76 -0.76 -0.76 -0.68 -0.68 -0.68 -0.76 -0.76 -0.76 -0.76 -0.76 -0.76 -0.76 -0.76 -0.68 -0.68 -0.76
26 1.50 1.07 1.50 1.50 1.07 1.07 1.07 1.07 1.50 1.50 1.50 1.07 1.50 1.50 1.50 1.07 1.07 1.07 1.07 1.50
27 -0.83 -0.83 -0.83 -0.83 -0.83 -0.83 -0.83 0.23 -0.83 -0.83 -0.83 -0.83 -0.83 -0.83 -0.83 -0.83 -0.83 -0.83 -0.83 -0.83
28 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 0.08 0.08
29 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10
30 1.06 0.77 0.77 0.77 0.77 0.77 0.77 1.06 1.06 1.06 0.77 0.77 1.06 0.77 0.77 0.77 1.06 0.77 0.77 0.77
31 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 0.64 0.44 0.44 0.44 0.44
32 0.49 0.65 0.49 0.49 0.65 0.49 0.65 0.49 0.49 0.49 0.65 0.49 0.49 0.49 0.49 0.65 0.49 0.49 0.49 0.49
33 1.18 1.18 1.18 1.18 1.18 0.71 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 0.71 1.18 1.18 1.18 1.18
34 0.19 -1.12 0.19 -1.12 -1.12 -1.12 0.19 -1.12 0.19 0.19 0.19 0.19 -1.12 -1.12 -1.12 0.19 0.19 0.19 -1.12 -1.12
35 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18
36 0.35 0.55 0.55 0.35 0.55 0.55 0.55 0.35 0.35 0.35 0.55 0.35 0.35 0.55 0.55 0.55 0.35 0.55 0.35 0.55
37 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95
38 0.41 0.41 0.41 -0.42 0.41 0.41 0.41 0.41 -0.42 -0.42 -0.42 0.41 -0.42 0.41 0.41 0.41 -0.42 -0.42 -0.20 0.41
39 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
40 -0.43 -0.43 -0.43 -0.43 -0.43 1.25 -0.43 -0.43 -0.43 -0.43 -0.43 -0.43 -0.43 1.25 1.25 -0.43 -0.43 -0.43 -1.04 -0.43
41 -0.56 -0.26 -0.26 -2.61 -0.26 -0.26 -0.26 -0.26 -0.26 -0.26 -0.26 -0.26 -0.26 -0.26 -0.26 -2.61 -0.26 -0.26 -0.26 -0.26
42 0.44 0.44 0.44 0.25 0.44 0.44 0.25 0.25 0.44 0.44 0.44 0.25 0.44 0.44 0.44 0.44 0.25 0.25 0.44 0.44
45 0.51 0.51 0.51 0.51 0.41 0.51 0.41 0.51 0.51 0.41 0.51 0.41 0.51 0.51 0.51 0.51 0.51 0.41 0.51 0.51
46 -0.74 -0.74 -0.09 -0.74 -0.09 1.00 1.00 -0.74 -0.74 -0.09 -0.74 -0.09 -0.74 -0.74 -0.74 -0.09 -0.74 0.66 -0.09 -0.09
47 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41
48 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.04 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.04
49 1.06 1.06 0.77 1.06 1.06 0.29 0.29 0.77 1.06 0.77 1.06 -0.33 0.77 0.77 1.06 0.77 0.77 -0.68 1.06 1.06
50 -0.84 0.71 -0.84 -0.84 0.71 0.71 0.71 -0.84 -0.84 -0.84 -0.84 0.71 0.71 -0.84 -0.84 0.71 -0.84 0.71 -0.84 0.71
51 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
52 1.30 1.09 1.09 1.30 1.30 1.09 1.09 1.30 1.09 1.30 1.30 1.09 1.30 1.30 1.30 1.30 1.09 1.09 1.30 1.30
53 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18
54 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.61 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03
55 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 1.06 1.06 1.06 1.06 1.06 1.06 1.06
59 0.28 0.28 0.28 0.28 0.28 0.04 0.28 0.04 0.28 0.28 0.28 0.04 0.28 0.28 0.28 0.28 0.28 0.04 0.28 0.28
60 0.44 0.44 0.44 0.44 0.44 -0.07 0.44 0.64 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.25 0.44 0.44 0.44
61 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75
62 0.41 0.41 0.41 0.41 0.41 -0.37 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41
63 -0.49 -0.49 -0.49 -0.49 -0.49 -0.49 -0.49 -0.49 0.80 0.80 0.80 0.80 0.80 0.80 0.80 -0.49 0.80 0.80 0.80 -0.49
64 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03
65 1.30 1.09 1.09 1.09 1.09 1.30 1.09 1.30 1.09 1.09 1.09 1.09 1.09 1.09 1.30 1.09 1.09 1.30 1.30 1.30
66 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41
67 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 0.71 1.18
68 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.35 0.55 0.55 0.55 0.55 0.35 0.55 0.55 0.55
69 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18
70 0.28 -0.59 -0.59 -0.59 -0.46 -0.46 -0.59 0.28 0.28 -0.59 -0.59 -0.59 -0.59 -0.59 0.28 0.28 0.28 -0.59 -0.59 -0.59
71 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.44 0.25 0.25 0.25 0.25 0.25 0.25
72 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93
75 -0.54 -0.54 -0.54 -0.54 0.81 0.81 -0.54 0.81 0.81 -0.54 0.81 -0.54 -0.54 0.81 -0.54 -0.54 -0.54 0.81 0.81 -0.54
76 0.55 -1.54 0.55 -1.54 0.55 -1.54 0.55 -1.54 0.55 0.55 -1.54 -1.54 -1.54 -1.54 -1.54 0.55 -1.54 -1.54 0.55 0.55
77 0.09 0.09 0.09 0.09 1.50 0.09 0.09 0.09 0.09 0.09 0.09 0.09 0.09 0.09 0.09 0.09 0.09 0.09 1.07 0.09
78 0.08 0.44 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.44 0.44 0.08 0.08 0.08 0.08 0.08 0.08
79 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41
80 1.07 0.26 0.09 1.07 1.07 1.07 1.07 1.07 0.26 0.26 1.07 1.07 0.09 0.26 1.07 0.09 0.26 1.07 1.07 0.09
81 0.65 0.65 0.65 0.65 0.65 0.65 0.65 0.65 0.65 0.65 0.65 0.65 0.49 0.65 0.65 0.65 0.65 0.65 0.49 0.65
82 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
83 0.24 -0.41 -0.41 0.24 -0.41 0.24 0.24 -0.41 -0.41 0.24 -0.41 -0.41 -0.41 -0.41 0.24 -0.41 -0.41 -0.41 0.24 0.24
84 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 0.08 0.08
85 1.18 1.18 0.44 0.44 1.18 1.18 0.44 1.18 1.18 0.44 0.44 1.18 0.44 1.18 1.18 1.18 1.18 1.18 1.18 0.44
86 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79
87 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07
88 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 -2.38 0.10 0.10 0.10 -2.38
89 0.36 0.36 0.14 0.36 0.14 0.36 0.14 1.07 0.36 0.36 0.14 0.14 0.14 1.07 0.36 0.14 0.14 0.36 0.36 0.36
90 0.41 0.41 0.41 -0.42 -0.68 0.41 -0.68 -0.42 0.41 0.41 -0.68 -0.68 -0.68 0.41 -0.42 -0.68 0.41 0.41 0.41 -0.20
91 -0.49 -0.49 -0.49 -0.49 -0.49 0.80 -0.49 -0.49 -0.49 0.80 0.80 -0.49 -0.49 -0.49 -0.49 -0.49 -0.49 -0.49 -0.49 -0.49
#Reported_Model_Average 0.464 0.406 0.408 0.327 0.479 0.465 0.436 0.445 0.460 0.455 0.437 0.386 0.383 0.463 0.449 0.352 0.384 0.428 0.468 0.402
#Overall_Average_Reported 0.425
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
9.000 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0
10.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0
11.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
12.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
13.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
14.000 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
15.000 1 1 1 1 1 2 0 1 1 1 1 0 1 1 0 2 0 1 1 0
16.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
17.000 0 0 0 0 0 0 1 0 1 0 0 0 0 0 1 1 1 0 0 1
24.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
25.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0
26.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
27.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
28.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
29.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
30.000 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 1 0 0 0 0
31.000 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0
32.000 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
33.000 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0
34.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
35.000 0 0 1 0 0 1 1 0 0 0 0 1 0 0 0 0 0 2 1 0
36.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
37.000 0 0 0 0 2 0 0 0 0 1 1 0 0 0 1 0 0 0 0 0
38.000 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0
39.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
40.000 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0
41.000 0 1 1 0 0 1 0 1 0 0 0 0 0 0 0 0 2 0 0 1
42.000 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1
45.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0
46.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
47.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0
48.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
49.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
50.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
51.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
52.000 0 0 1 2 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0
53.000 1 1 1 1 1 1 0 1 1 1 1 0 1 1 0 1 0 1 1 0
54.000 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0
55.000 0 0 1 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0
59.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
60.000 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0
61.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
62.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
63.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
64.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
65.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
66.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
67.000 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0
68.000 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
69.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0
70.000 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
71.000 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
72.000 0 0 0 1 0 0 1 0 1 1 0 1 0 1 1 0 0 1 0 0
75.000 0 0 0 1 2 0 1 0 0 1 1 1 0 0 1 0 0 0 0 0
76.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
77.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
78.000 1 0 0 1 1 0 0 0 1 0 1 1 0 0 0 0 0 0 0 1
79.000 1 0 0 0 1 0 0 0 1 0 1 1 0 0 0 0 0 0 0 1
80.000 0 0 1 0 0 1 1 0 0 0 0 1 0 0 0 0 0 1 5 0
81.000 0 1 0 0 0 0 1 0 0 1 0 1 0 1 0 0 0 0 0 0
82.000 0 1 0 0 0 0 1 0 0 1 0 1 0 1 0 0 0 0 0 0
83.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
84.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
85.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
86.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
87.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
88.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
89.000 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0
90.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
91.000 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
#Reported_Model_Average 0.057 0.071 0.171 0.143 0.129 0.157 0.129 0.086 0.129 0.114 0.100 0.114 0.086 0.071 0.057 0.129 0.057 0.100 0.114 0.071
#Overall_Average_Reported 0.104
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1508:A 53 VAL 3HG1 :A 15 LEU 1HD1 : -0.405: 0
: 1508:A 79 GLU 2HG :A 78 VAL 2HG1 : -0.405: 0
#sum2 ::1.33 clashscore : 1.33 clashscore B<40
#summary::1508 atoms:1508 atoms B<40:168486 potential dots:10530.0 A^2:2 bumps:2 bumps B<40:501 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1508:A 44 ILE HB :A 41 ASN 2HB : -0.514: 0
: 1508:A 53 VAL 3HG1 :A 15 LEU 1HD1 : -0.453: 0
: 1508:A 82 PRO C :A 81 SER HA : -0.405: 0
#sum2 ::1.99 clashscore : 1.99 clashscore B<40
#summary::1508 atoms:1508 atoms B<40:168425 potential dots:10530.0 A^2:3 bumps:3 bumps B<40:488.8 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1508:A 41 ASN N :A 42 PRO CD : -0.534: 0
: 1508:A 67 VAL 1HG1 :A 33 VAL 1HG1 : -0.507: 0
: 1508:A 6 ASP C :A 5 LEU O : -0.473: 0
: 1508:A 53 VAL 3HG1 :A 15 LEU 1HD1 : -0.463: 0
: 1508:A 3 GLN 1HB :A 2 SER O : -0.445: 0
: 1508:A 18 LYS 1HB :A 52 TYR 1HB : -0.440: 0
: 1508:A 35 VAL 2HG1 :A 80 ILE HA : -0.432: 0
: 1508:A 74 ASN 1HB :A 73 PRO O : -0.425: 0
: 1508:A 20 THR OG1 :A 55 LEU 1HB : -0.424: 0
: 1508:A 32 SER HA :A 14 SER HA : -0.400: 0
#sum2 ::6.63 clashscore : 6.63 clashscore B<40
#summary::1508 atoms:1508 atoms B<40:168430 potential dots:10530.0 A^2:10 bumps:10 bumps B<40:409.6 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1508:A 75 ILE HB :A 72 ILE HB : -0.444: 0
: 1508:A 4 THR 2HG2 :A 8 ASP 2HB : -0.440: 0
: 1508:A 38 GLU 2HG :A 78 VAL CG2 : -0.437: 0
: 1508:A 68 LYS 1HB :A 52 TYR CE1 : -0.424: 0
: 1508:A 18 LYS 1HB :A 52 TYR 1HB : -0.400: 0
: 1508:A 95 HIS HA :A 91 HIS 1HB : -0.419: 0
: 1508:A 53 VAL 3HG1 :A 15 LEU 1HD1 : -0.411: 0
#sum2 ::4.64 clashscore : 4.64 clashscore B<40
#summary::1508 atoms:1508 atoms B<40:168378 potential dots:10520.0 A^2:7 bumps:7 bumps B<40:447.9 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1508:A 74 ASN 1HB :A 73 PRO O : -0.477: 0
: 1508:A 53 VAL 3HG1 :A 15 LEU 1HD1 : -0.475: 0
: 1508:A 79 GLU 2HG :A 78 VAL 2HG1 : -0.467: 0
: 1508:A 37 THR HB :A 75 ILE 2HG2 : -0.435: 0
: 1508:A 75 ILE CG2 :A 37 THR HB : -0.401: 0
: 1508:A 20 THR OG1 :A 55 LEU 1HB : -0.419: 0
: 1508:A 18 LYS HA :A 18 LYS 1HD : -0.409: 0
#sum2 ::4.64 clashscore : 4.64 clashscore B<40
#summary::1508 atoms:1508 atoms B<40:168373 potential dots:10520.0 A^2:7 bumps:7 bumps B<40:494 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1508:A 89 LEU 1HB :A 60 PRO HA : -0.543: 0
: 1508:A 35 VAL 2HG1 :A 80 ILE HA : -0.470: 0
: 1508:A 53 VAL 3HG1 :A 15 LEU 1HD1 : -0.435: 0
: 1508:A 15 LEU 2HB :A 30 LEU 2HB : -0.411: 0
: 1508:A 44 ILE 2HD1 :A 41 ASN HA : -0.418: 0
: 1508:A 71 PRO 2HD :A 70 GLU HA : -0.416: 0
#sum2 ::3.98 clashscore : 3.98 clashscore B<40
#summary::1508 atoms:1508 atoms B<40:168396 potential dots:10520.0 A^2:6 bumps:6 bumps B<40:461.7 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1508:A 9 PRO CD :A 8 ASP N : -0.518: 0
: 1508:A 54 ASP HA :A 19 ASN 2HB : -0.471: 0
: 1508:A 74 ASN 1HB :A 73 PRO O : -0.447: 0
: 1508:A 82 PRO HA :A 81 SER HA : -0.425: 0
: 1508:A 35 VAL 2HG1 :A 80 ILE HA : -0.413: 0
: 1508:A 75 ILE HB :A 72 ILE HB : -0.410: 0
: 1508:A 20 THR OG1 :A 17 ALA 1HB : -0.402: 0
#sum2 ::4.64 clashscore : 4.64 clashscore B<40
#summary::1508 atoms:1508 atoms B<40:168516 potential dots:10530.0 A^2:7 bumps:7 bumps B<40:422.9 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1508:A 89 LEU 1HB :A 60 PRO HA : -0.470: 0
: 1508:A 53 VAL 3HG1 :A 15 LEU 1HD1 : -0.451: 0
: 1508:A 74 ASN 1HB :A 73 PRO O : -0.434: 0
: 1508:A 41 ASN N :A 42 PRO CD : -0.416: 0
#sum2 ::2.65 clashscore : 2.65 clashscore B<40
#summary::1508 atoms:1508 atoms B<40:168561 potential dots:10540.0 A^2:4 bumps:4 bumps B<40:470.3 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1508:A 53 VAL 3HG1 :A 15 LEU 1HD1 : -0.491: 0
: 1508:A 79 GLU 2HG :A 78 VAL 2HG1 : -0.490: 0
: 1508:A 20 THR OG1 :A 55 LEU 1HB : -0.486: 0
: 1508:A 17 ALA 1HB :A 20 THR OG1 : -0.409: 0
: 1508:A 74 ASN H :A 72 ILE 2HG2 : -0.484: 0
: 1508:A 31 PRO 2HD :A 30 LEU HA : -0.430: 0
#sum2 ::3.98 clashscore : 3.98 clashscore B<40
#summary::1508 atoms:1508 atoms B<40:168507 potential dots:10530.0 A^2:6 bumps:6 bumps B<40:485.9 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1508:A 74 ASN 1HB :A 73 PRO O : -0.502: 0
: 1508:A 53 VAL 3HG1 :A 15 LEU 1HD1 : -0.480: 0
: 1508:A 75 ILE HB :A 72 ILE HB : -0.464: 0
: 1508:A 37 THR O :A 8 ASP HA : -0.437: 0
: 1508:A 82 PRO HA :A 81 SER HA : -0.420: 0
: 1508:A 7 ARG 2HD :A 40 TYR 1HB : -0.407: 0
#sum2 ::3.98 clashscore : 3.98 clashscore B<40
#summary::1508 atoms:1508 atoms B<40:168585 potential dots:10540.0 A^2:6 bumps:6 bumps B<40:465.1 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1508:A 19 ASN 1HB :A 18 LYS O : -0.516: 0
: 1508:A 18 LYS 1HB :A 52 TYR 1HB : -0.424: 0
: 1508:A 53 VAL 3HG1 :A 15 LEU 1HD1 : -0.494: 0
: 1508:A 79 GLU 2HG :A 78 VAL 2HG1 : -0.491: 0
: 1508:A 37 THR HB :A 75 ILE CG2 : -0.408: 0
#sum2 ::3.32 clashscore : 3.32 clashscore B<40
#summary::1508 atoms:1508 atoms B<40:168643 potential dots:10540.0 A^2:5 bumps:5 bumps B<40:467.9 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1508:A 3 GLN C :A 2 SER O : -0.497: 0
: 1508:A 4 THR O :A 4 THR 2HG2 : -0.491: 0
: 1508:A 79 GLU 2HG :A 78 VAL 2HG1 : -0.450: 0
: 1508:A 35 VAL 2HG1 :A 80 ILE HA : -0.430: 0
: 1508:A 82 PRO HA :A 81 SER HA : -0.429: 0
: 1508:A 75 ILE HB :A 72 ILE HB : -0.414: 0
: 1508:A 92 HIS O :A 23 ASN HA : -0.407: 0
#sum2 ::4.64 clashscore : 4.64 clashscore B<40
#summary::1508 atoms:1508 atoms B<40:168562 potential dots:10540.0 A^2:7 bumps:7 bumps B<40:472.3 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1508:A 5 LEU CD2 :A 5 LEU O : -0.646: 0
: 1508:A 5 LEU 3HD2 :A 5 LEU C : -0.625: 0
: 1508:A 5 LEU O :A 5 LEU 3HD2 : -0.594: 0
: 1508:A 5 LEU C :A 5 LEU CD2 : -0.485: 0
: 1508:A 23 ASN 1HB :A 22 ALA O : -0.564: 0
: 1508:A 22 ALA O :A 23 ASN CB : -0.412: 0
: 1508:A 20 THR OG1 :A 55 LEU 1HB : -0.451: 0
: 1508:A 38 GLU HA :A 7 ARG O : -0.450: 0
: 1508:A 67 VAL 1HG1 :A 33 VAL 1HG1 : -0.441: 0
: 1508:A 53 VAL 3HG1 :A 15 LEU 1HD1 : -0.414: 0
#sum2 ::6.63 clashscore : 6.63 clashscore B<40
#summary::1508 atoms:1508 atoms B<40:168574 potential dots:10540.0 A^2:10 bumps:10 bumps B<40:398 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1508:A 74 ASN H :A 72 ILE 2HG2 : -0.523: 0
: 1508:A 2 SER C :A 1 SER O : -0.470: 0
: 1508:A 1 SER O :A 3 GLN 1HG : -0.409: 0
: 1508:A 82 PRO HA :A 81 SER HA : -0.426: 0
: 1508:A 53 VAL 3HG1 :A 15 LEU 1HD1 : -0.421: 0
#sum2 ::3.32 clashscore : 3.32 clashscore B<40
#summary::1508 atoms:1508 atoms B<40:168561 potential dots:10540.0 A^2:5 bumps:5 bumps B<40:487.7 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1508:A 37 THR HB :A 75 ILE CG2 : -0.483: 0
: 1508:A 74 ASN H :A 72 ILE 2HG2 : -0.481: 0
: 1508:A 44 ILE N :A 44 ILE 2HD1 : -0.459: 0
: 1508:A 4 THR 2HG2 :A 6 ASP H : -0.439: 0
: 1508:A 17 ALA 1HB :A 20 THR OG1 : -0.434: 0
: 1508:A 19 ASN 1HB :A 18 LYS O : -0.430: 0
#sum2 ::3.98 clashscore : 3.98 clashscore B<40
#summary::1508 atoms:1508 atoms B<40:168409 potential dots:10530.0 A^2:6 bumps:6 bumps B<40:488.7 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1508:A 3 GLN 1HE2 :A 10 THR HB : -0.693: 0
: 1508:A 74 ASN 1HB :A 73 PRO O : -0.490: 0
: 1508:A 15 LEU 2HB :A 30 LEU 2HB : -0.487: 0
: 1508:A 53 VAL 3HG1 :A 15 LEU 1HD1 : -0.424: 0
: 1508:A 17 ALA 1HB :A 20 THR OG1 : -0.437: 0
: 1508:A 19 ASN 2HB :A 56 SER 2HB : -0.433: 0
: 1508:A 18 LYS 1HB :A 52 TYR 1HB : -0.420: 0
: 1508:A 45 ASN OD1 :A 47 ASN 1HB : -0.416: 0
: 1508:A 6 ASP O :A 8 ASP N : -0.400: 0
#sum2 ::5.97 clashscore : 5.97 clashscore B<40
#summary::1508 atoms:1508 atoms B<40:168548 potential dots:10530.0 A^2:9 bumps:9 bumps B<40:423.9 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1508:A 74 ASN 1HB :A 73 PRO O : -0.467: 0
: 1508:A 41 ASN CG :A 41 ASN O : -0.429: 0
: 1508:A 22 ALA O :A 23 ASN CB : -0.417: 0
: 1508:A 92 HIS 1HB :A 25 MET 1HB : -0.402: 0
: 1508:A 17 ALA 1HB :A 20 THR OG1 : -0.402: 0
#sum2 ::3.32 clashscore : 3.32 clashscore B<40
#summary::1508 atoms:1508 atoms B<40:168665 potential dots:10540.0 A^2:5 bumps:5 bumps B<40:482.2 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1508:A 7 ARG O :A 7 ARG 2HG : -0.615: 0
: 1508:A 35 VAL 2HG1 :A 80 ILE HA : -0.510: 0
: 1508:A 69 VAL 1HG2 :A 35 VAL 1HG1 : -0.418: 0
: 1508:A 53 VAL 3HG1 :A 15 LEU 1HD1 : -0.503: 0
: 1508:A 74 ASN H :A 72 ILE 2HG2 : -0.488: 0
: 1508:A 21 PRO 2HD :A 56 SER HA : -0.469: 0
#sum2 ::3.98 clashscore : 3.98 clashscore B<40
#summary::1508 atoms:1508 atoms B<40:168563 potential dots:10540.0 A^2:6 bumps:6 bumps B<40:482.6 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1508:A 80 ILE 2HG2 :A 80 ILE O : -0.817: 0
: 1508:A 80 ILE O :A 80 ILE CG2 : -0.596: 0
: 1508:A 35 VAL 2HG1 :A 80 ILE HA : -0.488: 0
: 1508:A 3 GLN C :A 2 SER O : -0.461: 0
: 1508:A 53 VAL 3HG1 :A 15 LEU 1HD1 : -0.414: 0
#sum2 ::3.32 clashscore : 3.32 clashscore B<40
#summary::1508 atoms:1508 atoms B<40:168439 potential dots:10530.0 A^2:5 bumps:5 bumps B<40:447.2 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1508:A 6 ASP C :A 5 LEU O : -0.526: 0
: 1508:A 74 ASN 1HB :A 73 PRO O : -0.492: 0
: 1508:A 17 ALA 1HB :A 20 THR OG1 : -0.434: 0
: 1508:A 21 PRO 2HD :A 20 THR HA : -0.403: 0
: 1508:A 79 GLU 2HG :A 78 VAL 2HG1 : -0.420: 0
: 1508:A 42 PRO 1HD :A 41 ASN HA : -0.405: 0
#sum2 ::3.98 clashscore : 3.98 clashscore B<40
#summary::1508 atoms:1508 atoms B<40:168341 potential dots:10520.0 A^2:6 bumps:6 bumps B<40:452 score
Output from PDB validation software
Summary from PDB validation
May. 10, 01:05:07 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 1HE2 GLN 3 - A HB THR 10 16 Dist = 1.48
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 0.010 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
------------------------------------------------------------------------
0.068 PRO A 9 12 CD - N 1.541 1.473
*** Covalent Angle Values:
The RMS deviation for covalent angles relative to the standard
dictionary is 0.7 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
--------------------------------------------------------------------------------
-4.0 HIS A 93 5 N - CA - C 107.2 111.2
-4.2 PRO A 9 12 CA - N - CD 107.8 112.0
-4.2 HIS A 95 17 N - CA - C 107.0 111.2
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 3 1HE2
1 A GLN 3 2HE2
1 A ASN 19 1HD2
1 A ASN 19 2HD2
1 A ASN 23 1HD2
1 A ASN 23 2HD2
1 A ASN 41 1HD2
1 A ASN 41 2HD2
1 A ASN 45 1HD2
1 A ASN 45 2HD2
1 A ASN 47 1HD2
1 A ASN 47 2HD2
1 A ASN 74 1HD2
1 A ASN 74 2HD2
1 A GLN 88 1HE2
1 A GLN 88 2HE2
2 A GLN 3 1HE2
2 A GLN 3 2HE2
2 A ASN 19 1HD2
2 A ASN 19 2HD2
2 A ASN 23 1HD2
2 A ASN 23 2HD2
2 A ASN 41 1HD2
2 A ASN 41 2HD2
2 A ASN 45 1HD2
2 A ASN 45 2HD2
2 A ASN 47 1HD2
2 A ASN 47 2HD2
2 A ASN 74 1HD2
2 A ASN 74 2HD2
2 A GLN 88 1HE2
2 A GLN 88 2HE2
3 A GLN 3 1HE2
3 A GLN 3 2HE2
3 A ASN 19 1HD2
3 A ASN 19 2HD2
3 A ASN 23 1HD2
3 A ASN 23 2HD2
3 A ASN 41 1HD2
3 A ASN 41 2HD2
3 A ASN 45 1HD2
3 A ASN 45 2HD2
3 A ASN 47 1HD2
3 A ASN 47 2HD2
3 A ASN 74 1HD2
3 A ASN 74 2HD2
3 A GLN 88 1HE2
3 A GLN 88 2HE2
4 A GLN 3 1HE2
4 A GLN 3 2HE2
4 A ASN 19 1HD2
4 A ASN 19 2HD2
4 A ASN 23 1HD2
4 A ASN 23 2HD2
4 A ASN 41 1HD2
4 A ASN 41 2HD2
4 A ASN 45 1HD2
4 A ASN 45 2HD2
4 A ASN 47 1HD2
4 A ASN 47 2HD2
4 A ASN 74 1HD2
4 A ASN 74 2HD2
4 A GLN 88 1HE2
4 A GLN 88 2HE2
5 A GLN 3 1HE2
5 A GLN 3 2HE2
5 A ASN 19 1HD2
5 A ASN 19 2HD2
5 A ASN 23 1HD2
5 A ASN 23 2HD2
5 A ASN 41 1HD2
5 A ASN 41 2HD2
5 A ASN 45 1HD2
5 A ASN 45 2HD2
5 A ASN 47 1HD2
5 A ASN 47 2HD2
5 A ASN 74 1HD2
5 A ASN 74 2HD2
5 A GLN 88 1HE2
5 A GLN 88 2HE2
6 A GLN 3 1HE2
6 A GLN 3 2HE2
6 A ASN 19 1HD2
6 A ASN 19 2HD2
6 A ASN 23 1HD2
6 A ASN 23 2HD2
6 A ASN 41 1HD2
6 A ASN 41 2HD2
6 A ASN 45 1HD2
6 A ASN 45 2HD2
6 A ASN 47 1HD2
6 A ASN 47 2HD2
6 A ASN 74 1HD2
6 A ASN 74 2HD2
6 A GLN 88 1HE2
6 A GLN 88 2HE2
7 A GLN 3 1HE2
7 A GLN 3 2HE2
7 A ASN 19 1HD2
7 A ASN 19 2HD2
7 A ASN 23 1HD2
7 A ASN 23 2HD2
7 A ASN 41 1HD2
7 A ASN 41 2HD2
7 A ASN 45 1HD2
7 A ASN 45 2HD2
7 A ASN 47 1HD2
7 A ASN 47 2HD2
7 A ASN 74 1HD2
7 A ASN 74 2HD2
7 A GLN 88 1HE2
7 A GLN 88 2HE2
8 A GLN 3 1HE2
8 A GLN 3 2HE2
8 A ASN 19 1HD2
8 A ASN 19 2HD2
8 A ASN 23 1HD2
8 A ASN 23 2HD2
8 A ASN 41 1HD2
8 A ASN 41 2HD2
8 A ASN 45 1HD2
8 A ASN 45 2HD2
8 A ASN 47 1HD2
8 A ASN 47 2HD2
8 A ASN 74 1HD2
8 A ASN 74 2HD2
8 A GLN 88 1HE2
8 A GLN 88 2HE2
9 A GLN 3 1HE2
9 A GLN 3 2HE2
9 A ASN 19 1HD2
9 A ASN 19 2HD2
9 A ASN 23 1HD2
9 A ASN 23 2HD2
9 A ASN 41 1HD2
9 A ASN 41 2HD2
9 A ASN 45 1HD2
9 A ASN 45 2HD2
9 A ASN 47 1HD2
9 A ASN 47 2HD2
9 A ASN 74 1HD2
9 A ASN 74 2HD2
9 A GLN 88 1HE2
9 A GLN 88 2HE2
10 A GLN 3 1HE2
10 A GLN 3 2HE2
10 A ASN 19 1HD2
10 A ASN 19 2HD2
10 A ASN 23 1HD2
10 A ASN 23 2HD2
10 A ASN 41 1HD2
10 A ASN 41 2HD2
10 A ASN 45 1HD2
10 A ASN 45 2HD2
10 A ASN 47 1HD2
10 A ASN 47 2HD2
10 A ASN 74 1HD2
10 A ASN 74 2HD2
10 A GLN 88 1HE2
10 A GLN 88 2HE2
11 A GLN 3 1HE2
11 A GLN 3 2HE2
11 A ASN 19 1HD2
11 A ASN 19 2HD2
11 A ASN 23 1HD2
11 A ASN 23 2HD2
11 A ASN 41 1HD2
11 A ASN 41 2HD2
11 A ASN 45 1HD2
11 A ASN 45 2HD2
11 A ASN 47 1HD2
11 A ASN 47 2HD2
11 A ASN 74 1HD2
11 A ASN 74 2HD2
11 A GLN 88 1HE2
11 A GLN 88 2HE2
12 A GLN 3 1HE2
12 A GLN 3 2HE2
12 A ASN 19 1HD2
12 A ASN 19 2HD2
12 A ASN 23 1HD2
12 A ASN 23 2HD2
12 A ASN 41 1HD2
12 A ASN 41 2HD2
12 A ASN 45 1HD2
12 A ASN 45 2HD2
12 A ASN 47 1HD2
12 A ASN 47 2HD2
12 A ASN 74 1HD2
12 A ASN 74 2HD2
12 A GLN 88 1HE2
12 A GLN 88 2HE2
13 A GLN 3 1HE2
13 A GLN 3 2HE2
13 A ASN 19 1HD2
13 A ASN 19 2HD2
13 A ASN 23 1HD2
13 A ASN 23 2HD2
13 A ASN 41 1HD2
13 A ASN 41 2HD2
13 A ASN 45 1HD2
13 A ASN 45 2HD2
13 A ASN 47 1HD2
13 A ASN 47 2HD2
13 A ASN 74 1HD2
13 A ASN 74 2HD2
13 A GLN 88 1HE2
13 A GLN 88 2HE2
14 A GLN 3 1HE2
14 A GLN 3 2HE2
14 A ASN 19 1HD2
14 A ASN 19 2HD2
14 A ASN 23 1HD2
14 A ASN 23 2HD2
14 A ASN 41 1HD2
14 A ASN 41 2HD2
14 A ASN 45 1HD2
14 A ASN 45 2HD2
14 A ASN 47 1HD2
14 A ASN 47 2HD2
14 A ASN 74 1HD2
14 A ASN 74 2HD2
14 A GLN 88 1HE2
14 A GLN 88 2HE2
15 A GLN 3 1HE2
15 A GLN 3 2HE2
15 A ASN 19 1HD2
15 A ASN 19 2HD2
15 A ASN 23 1HD2
15 A ASN 23 2HD2
15 A ASN 41 1HD2
15 A ASN 41 2HD2
15 A ASN 45 1HD2
15 A ASN 45 2HD2
15 A ASN 47 1HD2
15 A ASN 47 2HD2
15 A ASN 74 1HD2
15 A ASN 74 2HD2
15 A GLN 88 1HE2
15 A GLN 88 2HE2
16 A GLN 3 1HE2
16 A GLN 3 2HE2
16 A ASN 19 1HD2
16 A ASN 19 2HD2
16 A ASN 23 1HD2
16 A ASN 23 2HD2
16 A ASN 41 1HD2
16 A ASN 41 2HD2
16 A ASN 45 1HD2
16 A ASN 45 2HD2
16 A ASN 47 1HD2
16 A ASN 47 2HD2
16 A ASN 74 1HD2
16 A ASN 74 2HD2
16 A GLN 88 1HE2
16 A GLN 88 2HE2
17 A GLN 3 1HE2
17 A GLN 3 2HE2
17 A ASN 19 1HD2
17 A ASN 19 2HD2
17 A ASN 23 1HD2
17 A ASN 23 2HD2
17 A ASN 41 1HD2
17 A ASN 41 2HD2
17 A ASN 45 1HD2
17 A ASN 45 2HD2
17 A ASN 47 1HD2
17 A ASN 47 2HD2
17 A ASN 74 1HD2
17 A ASN 74 2HD2
17 A GLN 88 1HE2
17 A GLN 88 2HE2
18 A GLN 3 1HE2
18 A GLN 3 2HE2
18 A ASN 19 1HD2
18 A ASN 19 2HD2
18 A ASN 23 1HD2
18 A ASN 23 2HD2
18 A ASN 41 1HD2
18 A ASN 41 2HD2
18 A ASN 45 1HD2
18 A ASN 45 2HD2
18 A ASN 47 1HD2
18 A ASN 47 2HD2
18 A ASN 74 1HD2
18 A ASN 74 2HD2
18 A GLN 88 1HE2
18 A GLN 88 2HE2
19 A GLN 3 1HE2
19 A GLN 3 2HE2
19 A ASN 19 1HD2
19 A ASN 19 2HD2
19 A ASN 23 1HD2
19 A ASN 23 2HD2
19 A ASN 41 1HD2
19 A ASN 41 2HD2
19 A ASN 45 1HD2
19 A ASN 45 2HD2
19 A ASN 47 1HD2
19 A ASN 47 2HD2
19 A ASN 74 1HD2
19 A ASN 74 2HD2
19 A GLN 88 1HE2
19 A GLN 88 2HE2
20 A GLN 3 1HE2
20 A GLN 3 2HE2
20 A ASN 19 1HD2
20 A ASN 19 2HD2
20 A ASN 23 1HD2
20 A ASN 23 2HD2
20 A ASN 41 1HD2
20 A ASN 41 2HD2
20 A ASN 45 1HD2
20 A ASN 45 2HD2
20 A ASN 47 1HD2
20 A ASN 47 2HD2
20 A ASN 74 1HD2
20 A ASN 74 2HD2
20 A GLN 88 1HE2
20 A GLN 88 2HE2
OTHER IMPORTANT ISSUES
==> The following residues have missing atoms:
RES MOD#C SEQ ATOMS
ASP( 1 A 6) HD2
ASP( 1 A 8) HD2
GLU( 1 A 38) HE2
GLU( 1 A 48) HE2
ASP( 1 A 54) HD2
GLU( 1 A 59) HE2
GLU( 1 A 62) HE2
HIS( 1 A 63) HD1
ASP( 1 A 64) HD2
GLU( 1 A 66) HE2
GLU( 1 A 70) HE2
GLU( 1 A 79) HE2
GLU( 1 A 90) HE2
HIS( 1 A 91) HD1
HIS( 1 A 92) HD1
HIS( 1 A 93) HE2
HIS( 1 A 94) HD1
HIS( 1 A 95) HE2
HIS( 1 A 96) HD1
ASP( 2 A 6) HD2
ASP( 2 A 8) HD2
GLU( 2 A 38) HE2
GLU( 2 A 48) HE2
ASP( 2 A 54) HD2
GLU( 2 A 59) HE2
GLU( 2 A 62) HE2
HIS( 2 A 63) HD1
ASP( 2 A 64) HD2
GLU( 2 A 66) HE2
GLU( 2 A 70) HE2
GLU( 2 A 79) HE2
GLU( 2 A 90) HE2
HIS( 2 A 91) HE2
HIS( 2 A 92) HD1
HIS( 2 A 93) HE2
HIS( 2 A 94) HE2
HIS( 2 A 95) HE2
HIS( 2 A 96) HD1
ASP( 3 A 6) HD2
ASP( 3 A 8) HD2
GLU( 3 A 38) HE2
GLU( 3 A 48) HE2
ASP( 3 A 54) HD2
GLU( 3 A 59) HE2
GLU( 3 A 62) HE2
HIS( 3 A 63) HD1
ASP( 3 A 64) HD2
GLU( 3 A 66) HE2
GLU( 3 A 70) HE2
GLU( 3 A 79) HE2
GLU( 3 A 90) HE2
HIS( 3 A 91) HE2
HIS( 3 A 92) HD1
HIS( 3 A 93) HE2
HIS( 3 A 94) HD1
HIS( 3 A 95) HD1
HIS( 3 A 96) HD1
ASP( 4 A 6) HD2
ASP( 4 A 8) HD2
GLU( 4 A 38) HE2
GLU( 4 A 48) HE2
ASP( 4 A 54) HD2
GLU( 4 A 59) HE2
GLU( 4 A 62) HE2
HIS( 4 A 63) HD1
ASP( 4 A 64) HD2
GLU( 4 A 66) HE2
GLU( 4 A 70) HE2
GLU( 4 A 79) HE2
GLU( 4 A 90) HE2
HIS( 4 A 91) HD1
HIS( 4 A 92) HD1
HIS( 4 A 93) HE2
HIS( 4 A 94) HE2
HIS( 4 A 95) HD1
HIS( 4 A 96) HD1
ASP( 5 A 6) HD2
ASP( 5 A 8) HD2
GLU( 5 A 38) HE2
GLU( 5 A 48) HE2
ASP( 5 A 54) HD2
GLU( 5 A 59) HE2
GLU( 5 A 62) HE2
HIS( 5 A 63) HD1
ASP( 5 A 64) HD2
GLU( 5 A 66) HE2
GLU( 5 A 70) HE2
GLU( 5 A 79) HE2
GLU( 5 A 90) HE2
HIS( 5 A 91) HE2
HIS( 5 A 92) HE2
HIS( 5 A 93) HD1
HIS( 5 A 94) HD1
HIS( 5 A 95) HE2
HIS( 5 A 96) HD1
ASP( 6 A 6) HD2
ASP( 6 A 8) HD2
GLU( 6 A 38) HE2
GLU( 6 A 48) HE2
ASP( 6 A 54) HD2
GLU( 6 A 59) HE2
GLU( 6 A 62) HE2
HIS( 6 A 63) HD1
ASP( 6 A 64) HD2
GLU( 6 A 66) HE2
GLU( 6 A 70) HE2
GLU( 6 A 79) HE2
GLU( 6 A 90) HE2
HIS( 6 A 91) HD1
HIS( 6 A 92) HE2
HIS( 6 A 93) HE2
HIS( 6 A 94) HD1
HIS( 6 A 95) HE2
HIS( 6 A 96) HD1
ASP( 7 A 6) HD2
ASP( 7 A 8) HD2
GLU( 7 A 38) HE2
GLU( 7 A 48) HE2
ASP( 7 A 54) HD2
GLU( 7 A 59) HE2
GLU( 7 A 62) HE2
HIS( 7 A 63) HD1
ASP( 7 A 64) HD2
GLU( 7 A 66) HE2
GLU( 7 A 70) HE2
GLU( 7 A 79) HE2
GLU( 7 A 90) HE2
HIS( 7 A 91) HD1
HIS( 7 A 92) HD1
HIS( 7 A 93) HE2
HIS( 7 A 94) HD1
HIS( 7 A 95) HE2
HIS( 7 A 96) HD1
ASP( 8 A 6) HD2
ASP( 8 A 8) HD2
GLU( 8 A 38) HE2
GLU( 8 A 48) HE2
ASP( 8 A 54) HD2
GLU( 8 A 59) HE2
GLU( 8 A 62) HE2
HIS( 8 A 63) HD1
ASP( 8 A 64) HD2
GLU( 8 A 66) HE2
GLU( 8 A 70) HE2
GLU( 8 A 79) HE2
GLU( 8 A 90) HE2
HIS( 8 A 91) HD1
HIS( 8 A 92) HD1
HIS( 8 A 93) HE2
HIS( 8 A 94) HE2
HIS( 8 A 95) HD1
HIS( 8 A 96) HE2
ASP( 9 A 6) HD2
ASP( 9 A 8) HD2
GLU( 9 A 38) HE2
GLU( 9 A 48) HE2
ASP( 9 A 54) HD2
GLU( 9 A 59) HE2
GLU( 9 A 62) HE2
HIS( 9 A 63) HD1
ASP( 9 A 64) HD2
GLU( 9 A 66) HE2
GLU( 9 A 70) HE2
GLU( 9 A 79) HE2
GLU( 9 A 90) HE2
HIS( 9 A 91) HE2
HIS( 9 A 92) HD1
HIS( 9 A 93) HD1
HIS( 9 A 94) HE2
HIS( 9 A 95) HE2
HIS( 9 A 96) HE2
ASP( 10 A 6) HD2
ASP( 10 A 8) HD2
GLU( 10 A 38) HE2
GLU( 10 A 48) HE2
ASP( 10 A 54) HD2
GLU( 10 A 59) HE2
GLU( 10 A 62) HE2
HIS( 10 A 63) HD1
ASP( 10 A 64) HD2
GLU( 10 A 66) HE2
GLU( 10 A 70) HE2
GLU( 10 A 79) HE2
GLU( 10 A 90) HE2
HIS( 10 A 91) HE2
HIS( 10 A 92) HD1
HIS( 10 A 93) HE2
HIS( 10 A 94) HD1
HIS( 10 A 95) HE2
HIS( 10 A 96) HD1
ASP( 11 A 6) HD2
ASP( 11 A 8) HD2
GLU( 11 A 38) HE2
GLU( 11 A 48) HE2
ASP( 11 A 54) HD2
GLU( 11 A 59) HE2
GLU( 11 A 62) HE2
HIS( 11 A 63) HD1
ASP( 11 A 64) HD2
GLU( 11 A 66) HE2
GLU( 11 A 70) HE2
GLU( 11 A 79) HE2
GLU( 11 A 90) HE2
HIS( 11 A 91) HE2
HIS( 11 A 92) HD1
HIS( 11 A 93) HE2
HIS( 11 A 94) HD1
HIS( 11 A 95) HE2
HIS( 11 A 96) HE2
ASP( 12 A 6) HD2
ASP( 12 A 8) HD2
GLU( 12 A 38) HE2
GLU( 12 A 48) HE2
ASP( 12 A 54) HD2
GLU( 12 A 59) HE2
GLU( 12 A 62) HE2
HIS( 12 A 63) HD1
ASP( 12 A 64) HD2
GLU( 12 A 66) HE2
GLU( 12 A 70) HE2
GLU( 12 A 79) HE2
GLU( 12 A 90) HE2
HIS( 12 A 91) HD1
HIS( 12 A 92) HD1
HIS( 12 A 93) HE2
HIS( 12 A 94) HD1
HIS( 12 A 95) HD1
HIS( 12 A 96) HE2
ASP( 13 A 6) HD2
ASP( 13 A 8) HD2
GLU( 13 A 38) HE2
GLU( 13 A 48) HE2
ASP( 13 A 54) HD2
GLU( 13 A 59) HE2
GLU( 13 A 62) HE2
HIS( 13 A 63) HD1
ASP( 13 A 64) HD2
GLU( 13 A 66) HE2
GLU( 13 A 70) HE2
GLU( 13 A 79) HE2
GLU( 13 A 90) HE2
HIS( 13 A 91) HE2
HIS( 13 A 92) HD1
HIS( 13 A 93) HE2
HIS( 13 A 94) HD1
HIS( 13 A 95) HE2
HIS( 13 A 96) HE2
ASP( 14 A 6) HD2
ASP( 14 A 8) HD2
GLU( 14 A 38) HE2
GLU( 14 A 48) HE2
ASP( 14 A 54) HD2
GLU( 14 A 59) HE2
GLU( 14 A 62) HE2
HIS( 14 A 63) HD1
ASP( 14 A 64) HD2
GLU( 14 A 66) HE2
GLU( 14 A 70) HE2
GLU( 14 A 79) HE2
GLU( 14 A 90) HE2
HIS( 14 A 91) HD1
HIS( 14 A 92) HE2
HIS( 14 A 93) HD1
HIS( 14 A 94) HD1
HIS( 14 A 95) HD1
HIS( 14 A 96) HD1
ASP( 15 A 6) HD2
ASP( 15 A 8) HD2
GLU( 15 A 38) HE2
GLU( 15 A 48) HE2
ASP( 15 A 54) HD2
GLU( 15 A 59) HE2
GLU( 15 A 62) HE2
HIS( 15 A 63) HD1
ASP( 15 A 64) HD2
GLU( 15 A 66) HE2
GLU( 15 A 70) HE2
GLU( 15 A 79) HE2
GLU( 15 A 90) HE2
HIS( 15 A 91) HD1
HIS( 15 A 92) HD1
HIS( 15 A 93) HE2
HIS( 15 A 94) HE2
HIS( 15 A 95) HD1
HIS( 15 A 96) HE2
ASP( 16 A 6) HD2
ASP( 16 A 8) HD2
GLU( 16 A 38) HE2
GLU( 16 A 48) HE2
ASP( 16 A 54) HD2
GLU( 16 A 59) HE2
GLU( 16 A 62) HE2
HIS( 16 A 63) HD1
ASP( 16 A 64) HD2
GLU( 16 A 66) HE2
GLU( 16 A 70) HE2
GLU( 16 A 79) HE2
GLU( 16 A 90) HE2
HIS( 16 A 91) HD1
HIS( 16 A 92) HD1
HIS( 16 A 93) HE2
HIS( 16 A 94) HE2
HIS( 16 A 95) HE2
HIS( 16 A 96) HD1
ASP( 17 A 6) HD2
ASP( 17 A 8) HD2
GLU( 17 A 38) HE2
GLU( 17 A 48) HE2
ASP( 17 A 54) HD2
GLU( 17 A 59) HE2
GLU( 17 A 62) HE2
HIS( 17 A 63) HD1
ASP( 17 A 64) HD2
GLU( 17 A 66) HE2
GLU( 17 A 70) HE2
GLU( 17 A 79) HE2
GLU( 17 A 90) HE2
HIS( 17 A 91) HD1
HIS( 17 A 92) HD1
HIS( 17 A 93) HD1
HIS( 17 A 94) HE2
HIS( 17 A 95) HE2
HIS( 17 A 96) HE2
ASP( 18 A 6) HD2
ASP( 18 A 8) HD2
GLU( 18 A 38) HE2
GLU( 18 A 48) HE2
ASP( 18 A 54) HD2
GLU( 18 A 59) HE2
GLU( 18 A 62) HE2
HIS( 18 A 63) HD1
ASP( 18 A 64) HD2
GLU( 18 A 66) HE2
GLU( 18 A 70) HE2
GLU( 18 A 79) HE2
GLU( 18 A 90) HE2
HIS( 18 A 91) HD1
HIS( 18 A 92) HD1
HIS( 18 A 93) HE2
HIS( 18 A 94) HD1
HIS( 18 A 95) HD1
HIS( 18 A 96) HD1
ASP( 19 A 6) HD2
ASP( 19 A 8) HD2
GLU( 19 A 38) HE2
GLU( 19 A 48) HE2
ASP( 19 A 54) HD2
GLU( 19 A 59) HE2
GLU( 19 A 62) HE2
HIS( 19 A 63) HD1
ASP( 19 A 64) HD2
GLU( 19 A 66) HE2
GLU( 19 A 70) HE2
GLU( 19 A 79) HE2
GLU( 19 A 90) HE2
HIS( 19 A 91) HD1
HIS( 19 A 92) HD1
HIS( 19 A 93) HE2
HIS( 19 A 94) HD1
HIS( 19 A 95) HD1
HIS( 19 A 96) HD1
ASP( 20 A 6) HD2
ASP( 20 A 8) HD2
GLU( 20 A 38) HE2
GLU( 20 A 48) HE2
ASP( 20 A 54) HD2
GLU( 20 A 59) HE2
GLU( 20 A 62) HE2
HIS( 20 A 63) HD1
ASP( 20 A 64) HD2
GLU( 20 A 66) HE2
GLU( 20 A 70) HE2
GLU( 20 A 79) HE2
GLU( 20 A 90) HE2
HIS( 20 A 91) HD1
HIS( 20 A 92) HE2
HIS( 20 A 93) HE2
HIS( 20 A 94) HE2
HIS( 20 A 95) HD1
HIS( 20 A 96) HD1
==> The following residues have extra atoms:
RES MOD#C SEQ ATOMS
HIS( 1 A 96) O2
HIS( 2 A 96) O2
HIS( 3 A 96) O2
HIS( 4 A 96) O2
HIS( 5 A 96) O2
HIS( 6 A 96) O2
HIS( 7 A 96) O2
HIS( 8 A 96) O2
HIS( 9 A 96) O2
HIS( 10 A 96) O2
HIS( 11 A 96) O2
HIS( 12 A 96) O2
HIS( 13 A 96) O2
HIS( 14 A 96) O2
HIS( 15 A 96) O2
HIS( 16 A 96) O2
HIS( 17 A 96) O2
HIS( 18 A 96) O2
HIS( 19 A 96) O2
HIS( 20 A 96) O2
DHR29B_R3Cons_em_bcr3.pdb: Missing KEYWDS records
DHR29B_R3Cons_em_bcr3.pdb: Missing TITLE record