Detailed results of HR4527E_NMR_em_bcr3 by PSVS
Output from PDBStat
Constraints analysis
table of NOE constraints
# -------------- SUMMARY OF RESTRAINTS ---------------
# TOTAL NUMBER OF NOE RESTRAINTS : 2481
# INTRA-RESIDUE RESTRAINTS (I=J) : 559
# SEQUENTIAL RESTRAINTS (I-J)=1 : 599
# BACKBONE-BACKBONE : 108
# BACKBONE-SIDE CHAIN : 104
# SIDE CHAIN-SIDE CHAIN : 387
# MEDIUM RANGE RESTRAINTS 1<(I-J)<5 : 469
# BACKBONE-BACKBONE : 105
# BACKBONE-SIDE CHAIN : 101
# SIDE CHAIN-SIDE CHAIN : 263
# LONG RANGE RESTRAINTS (I-J)>=5 : 854
# TOTAL HYDROGEN BOND RESTRAINTS : 0
# LONG RANGE H-BOND RESTR. (I-J)>=5 : 0
# DISULFIDE RESTRAINTS : 0
# INTRA-CHAIN RESTRAINTS : 2481
# INTER-CHAIN RESTRAINTS : 0
# AMBIGUOUS RESTRAINTS : 0
# -----------------------------------------------------
# -----------------------------------------------------
# -----------------------------------------------------
# RES # INTRA INTER seq med lng InterChain
MET 1 0 0.0 0.0 0.0 0.0 0.0
GLY 2 0 0.0 0.0 0.0 0.0 0.0
HIS 3 0 0.0 0.0 0.0 0.0 0.0
HIS 4 0 0.0 0.0 0.0 0.0 0.0
HIS 5 0 0.0 0.0 0.0 0.0 0.0
HIS 6 0 0.0 0.0 0.0 0.0 0.0
HIS 7 0 0.0 0.0 0.0 0.0 0.0
HIS 8 0 0.0 0.0 0.0 0.0 0.0
SER 9 0 0.0 0.0 0.0 0.0 0.0
HIS 10 1 5.0 2.0 3.0 0.0 0.0
MET 11 10 14.0 7.5 0.0 6.5 0.0
LEU 12 10 26.5 11.0 8.0 7.5 0.0
THR 13 2 18.5 6.5 1.5 10.5 0.0
LYS 14 13 4.0 4.0 0.0 0.0 0.0
HIS 15 1 6.5 4.5 2.0 0.0 0.0
GLY 16 0 8.0 3.0 5.0 0.0 0.0
LYS 17 23 16.0 6.5 4.5 5.0 0.0
ASN 18 5 23.5 9.5 11.0 3.0 0.0
PRO 19 0 41.5 9.0 4.5 28.0 0.0
VAL 20 5 40.0 12.0 11.5 16.5 0.0
MET 21 10 26.0 11.5 14.5 0.0 0.0
GLU 22 8 32.5 7.0 13.0 12.5 0.0
LEU 23 12 35.5 6.5 12.5 16.5 0.0
ASN 24 7 19.0 6.5 9.0 3.5 0.0
GLU 25 7 14.0 8.5 5.5 0.0 0.0
LYS 26 29 28.5 8.5 9.5 10.5 0.0
ARG 27 12 30.0 8.5 7.5 14.0 0.0
ARG 28 8 13.0 11.0 2.0 0.0 0.0
GLY 29 0 9.0 9.0 0.0 0.0 0.0
LEU 30 8 31.5 9.0 9.0 13.5 0.0
LYS 31 15 18.5 11.5 4.0 3.0 0.0
TYR 32 6 47.0 10.0 2.5 34.5 0.0
GLU 33 5 21.0 9.0 7.0 5.0 0.0
LEU 34 11 38.5 12.5 7.0 19.0 0.0
ILE 35 11 46.5 14.0 3.0 29.5 0.0
SER 36 1 19.0 9.5 3.0 6.5 0.0
GLU 37 5 15.5 7.5 3.5 4.5 0.0
THR 38 2 13.5 7.0 0.5 6.0 0.0
GLY 39 0 3.5 3.0 0.0 0.5 0.0
GLY 40 0 2.0 0.5 1.5 0.0 0.0
SER 41 0 0.0 0.0 0.0 0.0 0.0
HIS 42 1 2.5 2.5 0.0 0.0 0.0
ASP 43 0 5.5 5.0 0.5 0.0 0.0
LYS 44 29 14.0 2.5 8.5 3.0 0.0
ARG 45 4 6.5 0.0 1.0 5.5 0.0
PHE 46 2 35.0 3.0 8.0 24.0 0.0
VAL 47 4 35.0 6.5 2.0 26.5 0.0
MET 48 11 61.5 7.0 0.5 54.0 0.0
GLU 49 6 46.5 10.5 1.0 35.0 0.0
VAL 50 5 48.5 11.0 3.5 34.0 0.0
GLU 51 9 40.5 10.0 6.5 24.0 0.0
VAL 52 4 41.0 9.5 11.5 20.0 0.0
ASP 53 2 17.0 6.0 5.0 6.0 0.0
GLY 54 0 12.0 5.5 6.5 0.0 0.0
GLN 55 14 29.5 8.0 16.0 5.5 0.0
LYS 56 20 37.5 10.0 4.0 23.5 0.0
PHE 57 5 58.5 8.5 5.5 44.5 0.0
GLN 58 15 39.0 7.5 2.0 29.5 0.0
GLY 59 0 21.5 8.0 0.0 13.5 0.0
ALA 60 1 20.5 7.5 0.5 12.5 0.0
GLY 61 0 16.0 4.0 1.5 10.5 0.0
SER 62 0 4.0 1.5 1.5 1.0 0.0
ASN 63 4 20.5 3.0 14.0 3.5 0.0
LYS 64 20 27.5 6.0 2.5 19.0 0.0
LYS 65 31 20.0 10.5 8.0 1.5 0.0
VAL 66 5 34.5 10.5 19.5 4.5 0.0
ALA 67 1 31.0 5.5 9.0 16.5 0.0
LYS 68 23 47.5 4.5 9.5 33.5 0.0
ALA 69 1 25.0 6.5 9.5 9.0 0.0
TYR 70 6 38.0 8.0 18.0 12.0 0.0
ALA 71 1 39.0 6.0 10.0 23.0 0.0
ALA 72 1 30.5 3.5 9.5 17.5 0.0
LEU 73 11 37.5 6.0 20.0 11.5 0.0
ALA 74 1 24.0 7.0 12.0 5.0 0.0
ALA 75 1 27.5 7.0 11.0 9.5 0.0
LEU 76 12 44.0 8.5 18.0 17.5 0.0
GLU 77 6 19.0 7.0 11.5 0.5 0.0
LYS 78 19 30.5 14.5 7.0 9.0 0.0
LEU 79 12 44.5 21.5 6.0 17.0 0.0
PHE 80 6 42.0 14.0 12.5 15.5 0.0
PRO 81 0 14.0 9.0 5.0 0.0 0.0
ASP 82 2 7.5 7.0 0.5 0.0 0.0
THR 83 3 12.5 9.5 3.0 0.0 0.0
PRO 84 0 11.0 11.0 0.0 0.0 0.0
LEU 85 10 9.0 8.0 1.0 0.0 0.0
ALA 86 1 6.5 6.0 0.5 0.0 0.0
LEU 87 11 6.5 6.5 0.0 0.0 0.0
ASP 88 3 7.5 7.0 0.5 0.0 0.0
ALA 89 1 3.5 3.5 0.0 0.0 0.0
ASN 90 2 1.5 1.5 0.0 0.0 0.0
LYS 91 6 0.5 0.5 0.0 0.0 0.0
# TOTAL 559 1922.0 599.0 469.0 854.0 0.0
# TOTAL NUMBER OF RESTRAINTS (CHECKING): 2481.0
List of conformationally-resticting NOE constraints
assign ((resid 10 and name HA )) ( (resid 11 and name HN )) 3.54 1.74 0.35
assign ((resid 10 and name HB2 )) ( (resid 11 and name HN )) 5.65 3.85 0.56
assign ((resid 10 and name HB1 )) ( (resid 11 and name HN )) 5.65 3.85 0.56
assign ((resid 10 and name HD2 )) ( (resid 11 and name HN )) 6.02 4.22 0.60
assign ((resid 11 and name HA )) ( (resid 12 and name HN )) 3.18 1.38 0.32
assign ((resid 11 and name HB2 )) ( (resid 12 and name HN )) 5.14 3.34 0.51
assign ((resid 11 and name HB1 )) ( (resid 12 and name HN )) 5.14 3.34 0.51
assign ((resid 12 and name HB2 )) ( (resid 13 and name HN )) 4.84 3.04 0.48
assign ((resid 12 and name HB1 )) ( (resid 13 and name HN )) 4.35 2.55 0.44
assign ((resid 12 and name HG )) ( (resid 13 and name HN )) 6.20 4.40 0.62
assign ((resid 15 and name HN )) ( (resid 16 and name HN )) 5.73 3.93 0.57
assign ((resid 15 and name HB1 )) ( (resid 16 and name HN )) 5.25 3.45 0.53
assign ((resid 17 and name HN )) ( (resid 18 and name HN )) 5.38 3.58 0.54
assign ((resid 17 and name HA )) ( (resid 18 and name HN )) 3.47 1.67 0.35
assign ((resid 17 and name HG2 )) ( (resid 18 and name HN )) 5.64 3.84 0.56
assign ((resid 19 and name HG2 )) ( (resid 20 and name HN )) 2.93 1.13 0.29
assign ((resid 19 and name HG1 )) ( (resid 20 and name HN )) 3.76 1.96 0.38
assign ((resid 19 and name HD2 )) ( (resid 20 and name HN )) 4.22 2.42 0.42
assign ((resid 19 and name HD1 )) ( (resid 20 and name HN )) 4.22 2.42 0.42
assign ((resid 20 and name HB )) ( (resid 21 and name HN )) 3.16 1.36 0.32
assign ((resid 20 and name HG1* )) ( (resid 21 and name HN )) 3.38 1.58 0.34
assign ((resid 21 and name HN )) ( (resid 22 and name HN )) 3.14 1.34 0.31
assign ((resid 21 and name HB2 )) ( (resid 22 and name HN )) 3.47 1.67 0.35
assign ((resid 22 and name HN )) ( (resid 25 and name HG1 )) 6.20 4.40 0.62
assign ((resid 22 and name HB1 )) ( (resid 23 and name HN )) 3.46 1.66 0.35
assign ((resid 22 and name HB2 )) ( (resid 23 and name HN )) 3.80 2.00 0.38
assign ((resid 22 and name HG2 )) ( (resid 23 and name HN )) 4.05 2.25 0.41
assign ((resid 22 and name HG1 )) ( (resid 23 and name HN )) 4.05 2.25 0.41
assign ((resid 23 and name HN )) ( (resid 24 and name HN )) 3.27 1.47 0.33
assign ((resid 23 and name HB1 )) ( (resid 24 and name HN )) 3.55 1.75 0.35
assign ((resid 23 and name HB2 )) ( (resid 24 and name HN )) 4.20 2.40 0.42
assign ((resid 23 and name HG )) ( (resid 24 and name HN )) 4.58 2.78 0.46
assign ((resid 23 and name HD2* )) ( (resid 24 and name HN )) 4.61 2.81 0.46
assign ((resid 24 and name HB1 )) ( (resid 25 and name HN )) 3.64 1.84 0.36
assign ((resid 24 and name HB2 )) ( (resid 25 and name HN )) 3.80 2.00 0.38
assign ((resid 25 and name HN )) ( (resid 26 and name HN )) 3.07 1.27 0.31
assign ((resid 25 and name HB2 )) ( (resid 26 and name HN )) 3.82 2.02 0.38
assign ((resid 25 and name HB1 )) ( (resid 26 and name HN )) 3.93 2.13 0.39
assign ((resid 25 and name HG1 )) ( (resid 26 and name HN )) 4.81 3.01 0.48
assign ((resid 26 and name HN )) ( (resid 27 and name HN )) 2.85 1.05 0.28
assign ((resid 26 and name HB1 )) ( (resid 27 and name HN )) 3.75 1.95 0.38
assign ((resid 27 and name HN )) ( (resid 30 and name HD1* )) 3.66 1.86 0.37
assign ((resid 26 and name HG1 )) ( (resid 27 and name HN )) 4.78 2.98 0.48
assign ((resid 27 and name HN )) ( (resid 30 and name HD2* )) 4.31 2.51 0.43
assign ((resid 27 and name HN )) ( (resid 28 and name HN )) 4.43 2.63 0.44
assign ((resid 27 and name HA )) ( (resid 28 and name HN )) 2.81 1.01 0.28
assign ((resid 27 and name HB1 )) ( (resid 28 and name HN )) 3.52 1.72 0.35
assign ((resid 27 and name HG2 )) ( (resid 28 and name HN )) 5.04 3.24 0.50
assign ((resid 28 and name HN )) ( (resid 30 and name HG )) 5.04 3.24 0.50
assign ((resid 27 and name HD1 )) ( (resid 28 and name HN )) 4.50 2.70 0.45
assign ((resid 28 and name HA )) ( (resid 29 and name HN )) 2.95 1.15 0.30
assign ((resid 28 and name HD2 )) ( (resid 29 and name HN )) 5.82 4.02 0.58
assign ((resid 28 and name HD1 )) ( (resid 29 and name HN )) 5.82 4.02 0.58
assign ((resid 30 and name HA )) ( (resid 31 and name HN )) 2.65 0.85 0.27
assign ((resid 30 and name HB1 )) ( (resid 31 and name HN )) 3.00 1.20 0.30
assign ((resid 30 and name HG )) ( (resid 31 and name HN )) 5.06 3.26 0.51
assign ((resid 30 and name HD1* )) ( (resid 31 and name HN )) 4.48 2.68 0.45
assign ((resid 31 and name HN )) ( (resid 32 and name HN )) 4.13 2.33 0.41
assign ((resid 31 and name HA )) ( (resid 32 and name HN )) 2.54 0.74 0.25
assign ((resid 31 and name HB1 )) ( (resid 32 and name HN )) 4.50 2.70 0.45
assign ((resid 31 and name HG2 )) ( (resid 32 and name HN )) 4.19 2.39 0.42
assign ((resid 31 and name HG1 )) ( (resid 32 and name HN )) 3.94 2.14 0.39
assign ((resid 32 and name HA )) ( (resid 33 and name HN )) 2.75 0.95 0.28
assign ((resid 32 and name HB2 )) ( (resid 33 and name HN )) 4.68 2.88 0.47
assign ((resid 32 and name HB1 )) ( (resid 33 and name HN )) 4.27 2.47 0.43
assign ((resid 32 and name HD* )) ( (resid 33 and name HN )) 4.84 3.04 0.48
assign ((resid 33 and name HA )) ( (resid 34 and name HN )) 2.67 0.87 0.27
assign ((resid 33 and name HB2 )) ( (resid 34 and name HN )) 3.06 1.26 0.31
assign ((resid 33 and name HB1 )) ( (resid 34 and name HN )) 3.85 2.05 0.38
assign ((resid 33 and name HG1 )) ( (resid 34 and name HN )) 4.13 2.33 0.41
assign ((resid 33 and name HG2 )) ( (resid 34 and name HN )) 4.05 2.25 0.41
assign ((resid 34 and name HA )) ( (resid 35 and name HN )) 2.91 1.11 0.29
assign ((resid 34 and name HB1 )) ( (resid 35 and name HN )) 4.47 2.67 0.45
assign ((resid 34 and name HB2 )) ( (resid 35 and name HN )) 4.39 2.59 0.44
assign ((resid 34 and name HG )) ( (resid 35 and name HN )) 3.97 2.17 0.40
assign ((resid 34 and name HD2* )) ( (resid 35 and name HN )) 4.52 2.72 0.45
assign ((resid 34 and name HD1* )) ( (resid 35 and name HN )) 3.31 1.51 0.33
assign ((resid 35 and name HN )) ( (resid 35 and name HG12 )) 3.50 1.70 0.35
assign ((resid 35 and name HN )) ( (resid 36 and name HN )) 2.90 1.10 0.29
assign ((resid 35 and name HB )) ( (resid 36 and name HN )) 3.14 1.34 0.31
assign ((resid 36 and name HN )) ( (resid 47 and name HG2* )) 4.81 3.01 0.48
assign ((resid 35 and name HG11 )) ( (resid 36 and name HN )) 4.64 2.84 0.46
assign ((resid 34 and name HD1* )) ( (resid 36 and name HN )) 3.30 1.50 0.33
assign ((resid 36 and name HB2 )) ( (resid 37 and name HN )) 4.23 2.43 0.42
assign ((resid 37 and name HA )) ( (resid 38 and name HN )) 2.98 1.18 0.30
assign ((resid 37 and name HB1 )) ( (resid 38 and name HN )) 4.59 2.79 0.46
assign ((resid 37 and name HG2 )) ( (resid 38 and name HN )) 5.23 3.43 0.52
assign ((resid 37 and name HB2 )) ( (resid 38 and name HN )) 4.59 2.79 0.46
assign ((resid 37 and name HG1 )) ( (resid 38 and name HN )) 5.23 3.43 0.52
assign ((resid 43 and name HA )) ( (resid 44 and name HN )) 3.56 1.76 0.36
assign ((resid 43 and name HB2 )) ( (resid 44 and name HN )) 4.93 3.13 0.49
assign ((resid 46 and name HA )) ( (resid 47 and name HN )) 2.81 1.01 0.28
assign ((resid 46 and name HB1 )) ( (resid 47 and name HN )) 3.59 1.79 0.36
assign ((resid 46 and name HB2 )) ( (resid 47 and name HN )) 4.18 2.38 0.42
assign ((resid 46 and name HD* )) ( (resid 47 and name HN )) 4.44 2.64 0.44
assign ((resid 47 and name HN )) ( (resid 48 and name HN )) 4.49 2.69 0.45
assign ((resid 47 and name HA )) ( (resid 48 and name HN )) 2.75 0.95 0.28
assign ((resid 47 and name HG1* )) ( (resid 48 and name HN )) 3.15 1.35 0.32
assign ((resid 48 and name HA )) ( (resid 49 and name HN )) 2.91 1.11 0.29
assign ((resid 48 and name HB1 )) ( (resid 49 and name HN )) 3.40 1.60 0.34
assign ((resid 48 and name HB2 )) ( (resid 49 and name HN )) 3.63 1.83 0.36
assign ((resid 48 and name HG1 )) ( (resid 49 and name HN )) 5.14 3.34 0.51
assign ((resid 48 and name HG2 )) ( (resid 49 and name HN )) 4.99 3.19 0.50
assign ((resid 49 and name HN )) ( (resid 50 and name HN )) 4.61 2.81 0.46
assign ((resid 49 and name HA )) ( (resid 50 and name HN )) 2.78 0.98 0.28
assign ((resid 49 and name HB1 )) ( (resid 50 and name HN )) 4.23 2.43 0.42
assign ((resid 49 and name HG1 )) ( (resid 50 and name HN )) 3.30 1.50 0.33
assign ((resid 49 and name HG2 )) ( (resid 50 and name HN )) 3.46 1.66 0.35
assign ((resid 50 and name HN )) ( (resid 51 and name HN )) 4.38 2.58 0.44
assign ((resid 50 and name HA )) ( (resid 51 and name HN )) 2.70 0.90 0.27
assign ((resid 50 and name HB )) ( (resid 51 and name HN )) 4.39 2.59 0.44
assign ((resid 50 and name HG1* )) ( (resid 51 and name HN )) 4.17 2.37 0.42
assign ((resid 50 and name HG2* )) ( (resid 51 and name HN )) 2.90 1.10 0.29
assign ((resid 51 and name HA )) ( (resid 52 and name HN )) 2.74 0.94 0.27
assign ((resid 51 and name HB2 )) ( (resid 52 and name HN )) 4.54 2.74 0.45
assign ((resid 51 and name HB1 )) ( (resid 52 and name HN )) 4.54 2.74 0.45
assign ((resid 51 and name HG2 )) ( (resid 52 and name HN )) 4.23 2.43 0.42
assign ((resid 51 and name HG1 )) ( (resid 52 and name HN )) 4.23 2.43 0.42
assign ((resid 52 and name HN )) ( (resid 53 and name HN )) 4.25 2.45 0.43
assign ((resid 52 and name HA )) ( (resid 53 and name HN )) 2.54 0.74 0.25
assign ((resid 52 and name HB )) ( (resid 53 and name HN )) 4.55 2.75 0.46
assign ((resid 52 and name HG1* )) ( (resid 53 and name HN )) 3.01 1.21 0.30
assign ((resid 53 and name HA )) ( (resid 54 and name HN )) 3.19 1.39 0.32
assign ((resid 53 and name HB2 )) ( (resid 54 and name HN )) 4.72 2.92 0.47
assign ((resid 53 and name HB1 )) ( (resid 54 and name HN )) 4.72 2.92 0.47
assign ((resid 55 and name HA )) ( (resid 56 and name HN )) 2.59 0.79 0.26
assign ((resid 55 and name HB1 )) ( (resid 56 and name HN )) 3.66 1.86 0.37
assign ((resid 21 and name HB1 )) ( (resid 22 and name HN )) 4.09 2.29 0.41
assign ((resid 56 and name HN )) ( (resid 57 and name HN )) 4.62 2.82 0.46
assign ((resid 56 and name HB2 )) ( (resid 57 and name HN )) 4.36 2.56 0.44
assign ((resid 12 and name HB1 )) ( (resid 18 and name HN )) 3.93 2.13 0.39
assign ((resid 56 and name HB1 )) ( (resid 57 and name HN )) 4.34 2.54 0.43
assign ((resid 56 and name HG1 )) ( (resid 57 and name HN )) 4.60 2.80 0.46
assign ((resid 56 and name HG2 )) ( (resid 57 and name HN )) 5.26 3.46 0.53
assign ((resid 57 and name HN )) ( (resid 71 and name HB* )) 4.90 3.10 0.49
assign ((resid 57 and name HB1 )) ( (resid 58 and name HN )) 4.05 2.25 0.41
assign ((resid 57 and name HB2 )) ( (resid 58 and name HN )) 4.45 2.65 0.44
assign ((resid 57 and name HD* )) ( (resid 58 and name HN )) 4.39 2.59 0.44
assign ((resid 58 and name HA )) ( (resid 59 and name HN )) 2.77 0.97 0.28
assign ((resid 58 and name HB1 )) ( (resid 59 and name HN )) 3.33 1.53 0.33
assign ((resid 58 and name HG1 )) ( (resid 59 and name HN )) 4.37 2.57 0.44
assign ((resid 58 and name HG2 )) ( (resid 59 and name HN )) 4.21 2.41 0.42
assign ((resid 59 and name HA1 )) ( (resid 60 and name HN )) 3.16 1.36 0.32
assign ((resid 59 and name HA2 )) ( (resid 60 and name HN )) 2.86 1.06 0.29
assign ((resid 60 and name HA )) ( (resid 61 and name HN )) 3.06 1.26 0.31
assign ((resid 62 and name HN )) ( (resid 63 and name HN )) 4.00 2.20 0.40
assign ((resid 63 and name HB2 )) ( (resid 64 and name HN )) 4.41 2.61 0.44
assign ((resid 64 and name HB2 )) ( (resid 65 and name HN )) 3.67 1.87 0.37
assign ((resid 65 and name HN )) ( (resid 66 and name HN )) 2.99 1.19 0.30
assign ((resid 65 and name HB2 )) ( (resid 66 and name HN )) 3.06 1.26 0.31
assign ((resid 65 and name HB1 )) ( (resid 66 and name HN )) 3.62 1.82 0.36
assign ((resid 65 and name HG2 )) ( (resid 66 and name HN )) 4.81 3.01 0.48
assign ((resid 65 and name HG1 )) ( (resid 66 and name HN )) 4.81 3.01 0.48
assign ((resid 87 and name HB2 )) ( (resid 88 and name HN )) 4.28 2.48 0.43
assign ((resid 63 and name HB1 )) ( (resid 66 and name HN )) 5.40 3.60 0.54
assign ((resid 63 and name HB2 )) ( (resid 66 and name HN )) 5.40 3.60 0.54
assign ((resid 67 and name HN )) ( (resid 68 and name HN )) 3.13 1.33 0.31
assign ((resid 68 and name HB2 )) ( (resid 69 and name HN )) 3.39 1.59 0.34
assign ((resid 68 and name HB1 )) ( (resid 69 and name HN )) 3.51 1.71 0.35
assign ((resid 69 and name HN )) ( (resid 70 and name HN )) 3.13 1.33 0.31
assign ((resid 69 and name HB* )) ( (resid 70 and name HN )) 2.94 1.14 0.29
assign ((resid 70 and name HB2 )) ( (resid 71 and name HN )) 3.74 1.94 0.37
assign ((resid 70 and name HB1 )) ( (resid 71 and name HN )) 3.82 2.02 0.38
assign ((resid 70 and name HD* )) ( (resid 71 and name HN )) 4.96 3.16 0.50
assign ((resid 71 and name HN )) ( (resid 72 and name HN )) 3.02 1.22 0.30
assign ((resid 72 and name HN )) ( (resid 72 and name HB* )) 2.63 0.83 0.26
assign ((resid 72 and name HB* )) ( (resid 73 and name HN )) 3.18 1.38 0.32
assign ((resid 73 and name HN )) ( (resid 74 and name HN )) 3.20 1.40 0.32
assign ((resid 74 and name HN )) ( (resid 74 and name HB* )) 2.63 0.83 0.26
assign ((resid 73 and name HB2 )) ( (resid 74 and name HN )) 3.48 1.68 0.35
assign ((resid 73 and name HD1* )) ( (resid 74 and name HN )) 4.83 3.03 0.48
assign ((resid 73 and name HD2* )) ( (resid 74 and name HN )) 4.83 3.03 0.48
assign ((resid 74 and name HN )) ( (resid 75 and name HN )) 3.00 1.20 0.30
assign ((resid 74 and name HB* )) ( (resid 75 and name HN )) 2.92 1.12 0.29
assign ((resid 76 and name HN )) ( (resid 77 and name HN )) 3.46 1.66 0.35
assign ((resid 73 and name HA )) ( (resid 77 and name HN )) 4.42 2.62 0.44
assign ((resid 76 and name HB1 )) ( (resid 77 and name HN )) 3.84 2.04 0.38
assign ((resid 76 and name HG )) ( (resid 77 and name HN )) 5.03 3.23 0.50
assign ((resid 76 and name HD1* )) ( (resid 77 and name HN )) 4.69 2.89 0.47
assign ((resid 77 and name HN )) ( (resid 78 and name HN )) 3.33 1.53 0.33
assign ((resid 77 and name HB2 )) ( (resid 78 and name HN )) 3.39 1.59 0.34
assign ((resid 78 and name HN )) ( (resid 79 and name HN )) 2.90 1.10 0.29
assign ((resid 78 and name HB2 )) ( (resid 79 and name HN )) 3.78 1.98 0.38
assign ((resid 78 and name HB1 )) ( (resid 79 and name HN )) 3.29 1.49 0.33
assign ((resid 78 and name HD2 )) ( (resid 79 and name HN )) 3.90 2.10 0.39
assign ((resid 78 and name HD1 )) ( (resid 79 and name HN )) 4.63 2.83 0.46
assign ((resid 79 and name HN )) ( (resid 80 and name HN )) 2.95 1.15 0.30
assign ((resid 79 and name HB2 )) ( (resid 80 and name HN )) 3.75 1.95 0.38
assign ((resid 79 and name HB1 )) ( (resid 80 and name HN )) 4.08 2.28 0.41
assign ((resid 79 and name HG )) ( (resid 80 and name HN )) 4.42 2.62 0.44
assign ((resid 81 and name HB2 )) ( (resid 82 and name HN )) 4.07 2.27 0.41
assign ((resid 81 and name HB1 )) ( (resid 82 and name HN )) 4.07 2.27 0.41
assign ((resid 81 and name HG2 )) ( (resid 82 and name HN )) 4.14 2.34 0.41
assign ((resid 81 and name HG1 )) ( (resid 82 and name HN )) 4.14 2.34 0.41
assign ((resid 81 and name HD1 )) ( (resid 82 and name HN )) 4.91 3.11 0.49
assign ((resid 81 and name HD2 )) ( (resid 82 and name HN )) 4.95 3.15 0.49
assign ((resid 82 and name HN )) ( (resid 83 and name HN )) 3.50 1.70 0.35
assign ((resid 82 and name HA )) ( (resid 83 and name HN )) 3.09 1.29 0.31
assign ((resid 84 and name HA )) ( (resid 85 and name HN )) 2.83 1.03 0.28
assign ((resid 84 and name HB2 )) ( (resid 85 and name HN )) 4.56 2.76 0.46
assign ((resid 85 and name HA )) ( (resid 86 and name HN )) 2.66 0.86 0.27
assign ((resid 85 and name HB2 )) ( (resid 86 and name HN )) 4.19 2.39 0.42
assign ((resid 85 and name HB1 )) ( (resid 86 and name HN )) 4.19 2.39 0.42
assign ((resid 85 and name HD1* )) ( (resid 86 and name HN )) 4.66 2.86 0.47
assign ((resid 85 and name HD2* )) ( (resid 86 and name HN )) 4.86 3.06 0.49
assign ((resid 86 and name HA )) ( (resid 87 and name HN )) 2.80 1.00 0.28
assign ((resid 86 and name HB* )) ( (resid 87 and name HN )) 3.78 1.98 0.38
assign ((resid 87 and name HA )) ( (resid 88 and name HN )) 3.50 1.70 0.35
assign ((resid 87 and name HB1 )) ( (resid 88 and name HN )) 4.28 2.48 0.43
assign ((resid 22 and name HN )) ( (resid 76 and name HD1* )) 5.03 3.23 0.50
assign ((resid 87 and name HD2* )) ( (resid 88 and name HN )) 5.54 3.74 0.55
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assign ((resid 17 and name HB* )) ( (resid 18 and name HN )) 4.15 2.35 0.42
assign ((resid 17 and name HB* )) ( (resid 21 and name HE* )) 4.26 2.46 0.43
assign ((resid 17 and name HB* )) ( (resid 22 and name HN )) 5.25 3.45 0.53
assign ((resid 17 and name HB* )) ( (resid 22 and name HA )) 5.12 3.32 0.51
assign ((resid 17 and name HB* )) ( (resid 22 and name HB2 )) 4.13 2.33 0.41
assign ((resid 17 and name HG* )) ( (resid 17 and name HE* )) 3.22 1.42 0.32
assign ((resid 17 and name HG* )) ( (resid 18 and name HN )) 4.77 2.97 0.48
assign ((resid 17 and name HD* )) ( (resid 18 and name HN )) 6.00 4.20 0.60
assign ((resid 17 and name HD* )) ( (resid 21 and name HE* )) 5.01 3.21 0.50
assign ((resid 18 and name HN )) ( (resid 19 and name HD* )) 4.79 2.99 0.48
assign ((resid 18 and name HA )) ( (resid 18 and name HD2* )) 4.27 2.47 0.43
assign ((resid 18 and name HA )) ( (resid 19 and name HD* )) 3.10 1.30 0.31
assign ((resid 18 and name HB2 )) ( (resid 18 and name HD2* )) 3.54 1.74 0.35
assign ((resid 18 and name HB2 )) ( (resid 19 and name HD* )) 5.34 3.54 0.53
assign ((resid 18 and name HB2 )) ( (resid 21 and name HG* )) 4.36 2.56 0.44
assign ((resid 18 and name HB1 )) ( (resid 19 and name HD* )) 4.60 2.80 0.46
assign ((resid 18 and name HD2* )) ( (resid 19 and name HD* )) 4.93 3.13 0.49
assign ((resid 18 and name HD2* )) ( (resid 20 and name HN )) 5.69 3.89 0.57
assign ((resid 18 and name HD2* )) ( (resid 20 and name HG2* )) 4.25 2.45 0.43
assign ((resid 18 and name HD2* )) ( (resid 21 and name HG* )) 5.08 3.28 0.51
assign ((resid 18 and name HD2* )) ( (resid 69 and name HB* )) 5.80 4.00 0.58
assign ((resid 19 and name HA )) ( (resid 22 and name HG* )) 4.55 2.75 0.46
assign ((resid 19 and name HD* )) ( (resid 20 and name HN )) 3.63 1.83 0.36
assign ((resid 19 and name HD* )) ( (resid 20 and name HG2* )) 4.51 2.71 0.45
assign ((resid 19 and name HD* )) ( (resid 69 and name HB* )) 3.46 1.66 0.35
assign ((resid 19 and name HD* )) ( (resid 73 and name HD2* )) 5.16 3.36 0.52
assign ((resid 19 and name HD* )) ( (resid 76 and name HD1* )) 5.46 3.66 0.55
assign ((resid 20 and name HN )) ( (resid 21 and name HG* )) 5.00 3.20 0.50
assign ((resid 20 and name HG1* )) ( (resid 21 and name HG* )) 4.19 2.39 0.42
assign ((resid 20 and name HG2* )) ( (resid 21 and name HG* )) 5.25 3.45 0.53
assign ((resid 21 and name HG* )) ( (resid 21 and name HE* )) 2.96 1.16 0.30
assign ((resid 21 and name HG* )) ( (resid 22 and name HN )) 4.06 2.26 0.41
assign ((resid 22 and name HN )) ( (resid 22 and name HG* )) 4.07 2.27 0.41
assign ((resid 22 and name HA )) ( (resid 22 and name HG* )) 3.05 1.25 0.31
assign ((resid 22 and name HG* )) ( (resid 23 and name HN )) 3.51 1.71 0.35
assign ((resid 22 and name HG* )) ( (resid 26 and name HB2 )) 4.32 2.52 0.43
assign ((resid 22 and name HG* )) ( (resid 26 and name HG2 )) 5.99 4.19 0.60
assign ((resid 22 and name HG* )) ( (resid 26 and name HG1 )) 5.12 3.32 0.51
assign ((resid 22 and name HG* )) ( (resid 26 and name HD* )) 4.06 2.26 0.41
assign ((resid 22 and name HG* )) ( (resid 26 and name HE* )) 4.87 3.07 0.49
assign ((resid 22 and name HG* )) ( (resid 76 and name HD1* )) 3.84 2.04 0.38
assign ((resid 22 and name HG* )) ( (resid 76 and name HD2* )) 3.39 1.59 0.34
assign ((resid 23 and name HA )) ( (resid 26 and name HD* )) 4.78 2.98 0.48
assign ((resid 23 and name HD1* )) ( (resid 27 and name HD* )) 6.00 4.20 0.60
assign ((resid 25 and name HN )) ( (resid 26 and name HD* )) 6.00 4.20 0.60
assign ((resid 26 and name HN )) ( (resid 26 and name HD* )) 3.82 2.02 0.38
assign ((resid 26 and name HA )) ( (resid 26 and name HD* )) 3.13 1.33 0.31
assign ((resid 26 and name HA )) ( (resid 26 and name HE* )) 4.99 3.19 0.50
assign ((resid 26 and name HB2 )) ( (resid 26 and name HE* )) 5.44 3.64 0.54
assign ((resid 26 and name HG2 )) ( (resid 26 and name HD* )) 2.51 0.71 0.25
assign ((resid 26 and name HG2 )) ( (resid 26 and name HE* )) 3.71 1.91 0.37
assign ((resid 26 and name HG1 )) ( (resid 26 and name HE* )) 3.58 1.78 0.36
assign ((resid 26 and name HD* )) ( (resid 80 and name HB1 )) 6.00 4.20 0.60
assign ((resid 26 and name HE* )) ( (resid 76 and name HD2* )) 4.13 2.33 0.41
assign ((resid 26 and name HE* )) ( (resid 80 and name HB2 )) 5.12 3.32 0.51
assign ((resid 26 and name HE* )) ( (resid 80 and name HB1 )) 4.39 2.59 0.44
assign ((resid 26 and name HE* )) ( (resid 80 and name HD* )) 4.38 2.58 0.44
assign ((resid 26 and name HE* )) ( (resid 80 and name HE* )) 4.90 3.10 0.49
assign ((resid 27 and name HN )) ( (resid 27 and name HD* )) 4.98 3.18 0.50
assign ((resid 27 and name HA )) ( (resid 27 and name HD* )) 3.45 1.65 0.34
assign ((resid 27 and name HB2 )) ( (resid 27 and name HD* )) 3.52 1.72 0.35
assign ((resid 27 and name HB1 )) ( (resid 27 and name HD* )) 3.43 1.63 0.34
assign ((resid 27 and name HD* )) ( (resid 28 and name HN )) 3.75 1.95 0.38
assign ((resid 27 and name HD* )) ( (resid 30 and name HD1* )) 6.00 4.20 0.60
assign ((resid 27 and name HD* )) ( (resid 30 and name HD2* )) 4.45 2.65 0.44
assign ((resid 27 and name HD* )) ( (resid 52 and name HG1* )) 4.01 2.21 0.40
assign ((resid 27 and name HD* )) ( (resid 79 and name HD1* )) 5.61 3.81 0.56
assign ((resid 27 and name HD* )) ( (resid 80 and name HZ )) 5.22 3.42 0.52
assign ((resid 27 and name HE )) ( (resid 53 and name HB* )) 4.32 2.52 0.43
assign ((resid 28 and name HN )) ( (resid 28 and name HB* )) 2.71 0.91 0.27
assign ((resid 28 and name HN )) ( (resid 28 and name HG* )) 2.98 1.18 0.30
assign ((resid 28 and name HA )) ( (resid 28 and name HG* )) 3.56 1.76 0.36
assign ((resid 28 and name HB* )) ( (resid 28 and name HD* )) 3.34 1.54 0.33
assign ((resid 28 and name HB* )) ( (resid 29 and name HN )) 3.38 1.58 0.34
assign ((resid 28 and name HB* )) ( (resid 29 and name HA* )) 3.96 2.16 0.40
assign ((resid 28 and name HG* )) ( (resid 29 and name HN )) 4.69 2.89 0.47
assign ((resid 28 and name HG* )) ( (resid 29 and name HA* )) 5.79 3.99 0.58
assign ((resid 28 and name HD* )) ( (resid 29 and name HN )) 5.01 3.21 0.50
assign ((resid 29 and name HA* )) ( (resid 30 and name HB2 )) 5.99 4.19 0.60
assign ((resid 29 and name HA* )) ( (resid 30 and name HD2* )) 5.09 3.29 0.51
assign ((resid 31 and name HA )) ( (resid 31 and name HD* )) 4.58 2.78 0.46
assign ((resid 31 and name HA )) ( (resid 31 and name HE* )) 5.41 3.61 0.54
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assign ((resid 31 and name HB1 )) ( (resid 31 and name HE* )) 4.63 2.83 0.46
assign ((resid 31 and name HG1 )) ( (resid 31 and name HE* )) 3.56 1.76 0.36
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assign ((resid 34 and name HD1* )) ( (resid 36 and name HB* )) 4.73 2.93 0.47
assign ((resid 34 and name HD1* )) ( (resid 37 and name HB* )) 3.89 2.09 0.39
assign ((resid 34 and name HD1* )) ( (resid 37 and name HG* )) 4.70 2.90 0.47
assign ((resid 34 and name HD1* )) ( (resid 64 and name HG* )) 3.90 2.10 0.39
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assign ((resid 34 and name HD2* )) ( (resid 37 and name HB* )) 3.27 1.47 0.33
assign ((resid 34 and name HD2* )) ( (resid 37 and name HG* )) 4.78 2.98 0.48
assign ((resid 34 and name HD2* )) ( (resid 64 and name HE* )) 4.40 2.60 0.44
assign ((resid 35 and name HB )) ( (resid 36 and name HB* )) 4.95 3.15 0.49
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assign ((resid 36 and name HN )) ( (resid 36 and name HB* )) 3.39 1.59 0.34
assign ((resid 36 and name HB* )) ( (resid 37 and name HN )) 3.67 1.87 0.37
assign ((resid 36 and name HB* )) ( (resid 37 and name HB* )) 5.34 3.54 0.53
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assign ((resid 36 and name HB* )) ( (resid 47 and name HB )) 3.21 1.41 0.32
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assign ((resid 37 and name HA )) ( (resid 37 and name HG* )) 3.59 1.79 0.36
assign ((resid 37 and name HB* )) ( (resid 38 and name HN )) 3.96 2.16 0.40
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assign ((resid 38 and name HN )) ( (resid 44 and name HD* )) 5.09 3.29 0.51
assign ((resid 38 and name HN )) ( (resid 45 and name HB* )) 5.16 3.36 0.52
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assign ((resid 38 and name HB )) ( (resid 39 and name HA* )) 5.73 3.93 0.57
assign ((resid 38 and name HB )) ( (resid 44 and name HD* )) 6.00 4.20 0.60
assign ((resid 38 and name HB )) ( (resid 45 and name HB* )) 6.00 4.20 0.60
assign ((resid 38 and name HG2* )) ( (resid 45 and name HB* )) 4.07 2.27 0.41
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assign ((resid 39 and name HA* )) ( (resid 40 and name HN )) 2.96 1.16 0.30
assign ((resid 39 and name HA* )) ( (resid 44 and name HA )) 4.02 2.22 0.40
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assign ((resid 43 and name HB* )) ( (resid 44 and name HN )) 4.34 2.54 0.43
assign ((resid 44 and name HN )) ( (resid 44 and name HB* )) 3.15 1.35 0.32
assign ((resid 44 and name HN )) ( (resid 44 and name HG* )) 3.70 1.90 0.37
assign ((resid 44 and name HN )) ( (resid 44 and name HD* )) 4.34 2.54 0.43
assign ((resid 44 and name HA )) ( (resid 44 and name HG* )) 3.41 1.61 0.34
assign ((resid 44 and name HA )) ( (resid 44 and name HD* )) 3.20 1.40 0.32
assign ((resid 44 and name HA )) ( (resid 44 and name HE* )) 4.70 2.90 0.47
assign ((resid 44 and name HB* )) ( (resid 44 and name HD* )) 3.04 1.24 0.30
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assign ((resid 44 and name HB* )) ( (resid 46 and name HD* )) 4.95 3.15 0.49
assign ((resid 44 and name HB* )) ( (resid 46 and name HE* )) 4.28 2.48 0.43
assign ((resid 44 and name HB* )) ( (resid 46 and name HZ )) 5.52 3.72 0.55
assign ((resid 44 and name HB* )) ( (resid 62 and name HA )) 6.00 4.20 0.60
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assign ((resid 44 and name HG* )) ( (resid 44 and name HE* )) 3.15 1.35 0.32
assign ((resid 44 and name HG* )) ( (resid 46 and name HE* )) 3.93 2.13 0.39
assign ((resid 44 and name HG* )) ( (resid 46 and name HZ )) 5.35 3.55 0.54
assign ((resid 44 and name HD* )) ( (resid 46 and name HE* )) 4.27 2.47 0.43
assign ((resid 44 and name HD* )) ( (resid 46 and name HZ )) 4.30 2.50 0.43
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assign ((resid 44 and name HE* )) ( (resid 46 and name HZ )) 4.53 2.73 0.45
assign ((resid 45 and name HA )) ( (resid 45 and name HD* )) 4.94 3.14 0.49
assign ((resid 45 and name HB* )) ( (resid 45 and name HD* )) 3.01 1.21 0.30
assign ((resid 45 and name HG* )) ( (resid 47 and name HG2* )) 3.45 1.65 0.34
assign ((resid 45 and name HD* )) ( (resid 47 and name HG2* )) 4.72 2.92 0.47
assign ((resid 45 and name HD* )) ( (resid 60 and name HB* )) 4.25 2.45 0.43
assign ((resid 46 and name HB2 )) ( (resid 64 and name HG* )) 4.86 3.06 0.49
assign ((resid 46 and name HB1 )) ( (resid 64 and name HG* )) 5.24 3.44 0.52
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assign ((resid 46 and name HE* )) ( (resid 64 and name HG* )) 5.76 3.96 0.58
assign ((resid 46 and name HE* )) ( (resid 64 and name HD* )) 5.25 3.45 0.53
assign ((resid 46 and name HZ )) ( (resid 64 and name HG* )) 5.92 4.12 0.59
assign ((resid 47 and name HN )) ( (resid 64 and name HG* )) 6.00 4.20 0.60
assign ((resid 48 and name HG2 )) ( (resid 64 and name HG* )) 5.39 3.59 0.54
assign ((resid 48 and name HG1 )) ( (resid 64 and name HG* )) 5.38 3.58 0.54
assign ((resid 48 and name HE* )) ( (resid 64 and name HB* )) 3.94 2.14 0.39
assign ((resid 48 and name HE* )) ( (resid 64 and name HG* )) 3.53 1.73 0.35
assign ((resid 48 and name HE* )) ( (resid 64 and name HD* )) 3.81 2.01 0.38
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assign ((resid 51 and name HN )) ( (resid 51 and name HB* )) 2.82 1.02 0.28
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assign ((resid 51 and name HA )) ( (resid 51 and name HG* )) 3.44 1.64 0.34
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assign ((resid 51 and name HB* )) ( (resid 56 and name HB1 )) 5.44 3.64 0.54
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assign ((resid 51 and name HB* )) ( (resid 56 and name HG1 )) 3.86 2.06 0.39
assign ((resid 51 and name HB* )) ( (resid 56 and name HD2 )) 4.19 2.39 0.42
assign ((resid 51 and name HB* )) ( (resid 56 and name HD1 )) 5.04 3.24 0.50
assign ((resid 51 and name HB* )) ( (resid 56 and name HE* )) 4.02 2.22 0.40
assign ((resid 51 and name HG* )) ( (resid 52 and name HN )) 3.60 1.80 0.36
assign ((resid 51 and name HG* )) ( (resid 52 and name HA )) 5.11 3.31 0.51
assign ((resid 51 and name HG* )) ( (resid 53 and name HN )) 4.69 2.89 0.47
assign ((resid 51 and name HG* )) ( (resid 54 and name HN )) 3.38 1.58 0.34
assign ((resid 51 and name HG* )) ( (resid 54 and name HA2 )) 4.47 2.67 0.45
assign ((resid 51 and name HG* )) ( (resid 54 and name HA1 )) 5.01 3.21 0.50
assign ((resid 51 and name HG* )) ( (resid 55 and name HN )) 4.57 2.77 0.46
assign ((resid 51 and name HG* )) ( (resid 56 and name HA )) 5.47 3.67 0.55
assign ((resid 51 and name HG* )) ( (resid 56 and name HG2 )) 4.59 2.79 0.46
assign ((resid 51 and name HG* )) ( (resid 56 and name HG1 )) 4.11 2.31 0.41
assign ((resid 51 and name HG* )) ( (resid 56 and name HD2 )) 4.43 2.63 0.44
assign ((resid 51 and name HG* )) ( (resid 56 and name HD1 )) 4.98 3.18 0.50
assign ((resid 51 and name HG* )) ( (resid 56 and name HE* )) 3.67 1.87 0.37
assign ((resid 52 and name HG1* )) ( (resid 53 and name HB* )) 3.74 1.94 0.37
assign ((resid 53 and name HN )) ( (resid 53 and name HB* )) 3.54 1.74 0.35
assign ((resid 53 and name HB* )) ( (resid 54 and name HN )) 4.02 2.22 0.40
assign ((resid 53 and name HB* )) ( (resid 55 and name HN )) 4.47 2.67 0.45
assign ((resid 53 and name HB* )) ( (resid 55 and name HE21 )) 4.35 2.55 0.44
assign ((resid 53 and name HB* )) ( (resid 55 and name HE22 )) 4.24 2.44 0.42
assign ((resid 53 and name HB* )) ( (resid 79 and name HD1* )) 3.41 1.61 0.34
assign ((resid 55 and name HE21 )) ( (resid 78 and name HE* )) 5.82 4.02 0.58
assign ((resid 55 and name HE22 )) ( (resid 78 and name HE* )) 4.71 2.91 0.47
assign ((resid 56 and name HN )) ( (resid 56 and name HE* )) 4.76 2.96 0.48
assign ((resid 56 and name HB2 )) ( (resid 56 and name HE* )) 4.52 2.72 0.45
assign ((resid 56 and name HB1 )) ( (resid 56 and name HE* )) 5.22 3.42 0.52
assign ((resid 56 and name HG2 )) ( (resid 56 and name HE* )) 3.34 1.54 0.33
assign ((resid 56 and name HG1 )) ( (resid 56 and name HE* )) 3.63 1.83 0.36
assign ((resid 57 and name HE* )) ( (resid 78 and name HE* )) 4.39 2.59 0.44
assign ((resid 57 and name HZ )) ( (resid 78 and name HE* )) 5.00 3.20 0.50
assign ((resid 62 and name HB* )) ( (resid 63 and name HN )) 3.59 1.79 0.36
assign ((resid 62 and name HB* )) ( (resid 66 and name HG1* )) 5.57 3.77 0.56
assign ((resid 63 and name HB* )) ( (resid 63 and name HD22 )) 3.35 1.55 0.34
assign ((resid 63 and name HB* )) ( (resid 64 and name HN )) 3.81 2.01 0.38
assign ((resid 63 and name HB* )) ( (resid 65 and name HN )) 4.19 2.39 0.42
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assign ((resid 63 and name HB* )) ( (resid 66 and name HN )) 4.58 2.78 0.46
assign ((resid 63 and name HB* )) ( (resid 66 and name HG2* )) 4.32 2.52 0.43
assign ((resid 64 and name HN )) ( (resid 64 and name HG* )) 4.09 2.29 0.41
assign ((resid 64 and name HN )) ( (resid 65 and name HG* )) 5.23 3.43 0.52
assign ((resid 64 and name HA )) ( (resid 64 and name HG* )) 3.22 1.42 0.32
assign ((resid 64 and name HA )) ( (resid 64 and name HD* )) 4.27 2.47 0.43
assign ((resid 64 and name HB* )) ( (resid 64 and name HD* )) 3.04 1.24 0.30
assign ((resid 64 and name HB* )) ( (resid 64 and name HE* )) 4.21 2.41 0.42
assign ((resid 64 and name HB* )) ( (resid 65 and name HN )) 3.19 1.39 0.32
assign ((resid 64 and name HB* )) ( (resid 65 and name HA )) 4.40 2.60 0.44
assign ((resid 64 and name HG* )) ( (resid 64 and name HE* )) 3.27 1.47 0.33
assign ((resid 64 and name HG* )) ( (resid 65 and name HN )) 4.98 3.18 0.50
assign ((resid 65 and name HN )) ( (resid 65 and name HG* )) 3.40 1.60 0.34
assign ((resid 65 and name HN )) ( (resid 65 and name HD* )) 4.67 2.87 0.47
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assign ((resid 65 and name HA )) ( (resid 65 and name HG* )) 3.11 1.31 0.31
assign ((resid 65 and name HA )) ( (resid 65 and name HD* )) 4.60 2.80 0.46
assign ((resid 65 and name HA )) ( (resid 65 and name HE* )) 4.79 2.99 0.48
assign ((resid 65 and name HB2 )) ( (resid 65 and name HD* )) 3.64 1.84 0.36
assign ((resid 65 and name HB2 )) ( (resid 65 and name HE* )) 4.62 2.82 0.46
assign ((resid 65 and name HB1 )) ( (resid 65 and name HD* )) 3.44 1.64 0.34
assign ((resid 65 and name HB1 )) ( (resid 65 and name HE* )) 4.68 2.88 0.47
assign ((resid 65 and name HG* )) ( (resid 65 and name HE* )) 3.23 1.43 0.32
assign ((resid 65 and name HG* )) ( (resid 66 and name HN )) 4.23 2.43 0.42
assign ((resid 73 and name HG )) ( (resid 77 and name HG* )) 5.37 3.57 0.54
assign ((resid 73 and name HD1* )) ( (resid 77 and name HG* )) 4.04 2.24 0.40
assign ((resid 73 and name HD2* )) ( (resid 77 and name HG* )) 4.14 2.34 0.41
assign ((resid 74 and name HN )) ( (resid 77 and name HG* )) 5.20 3.40 0.52
assign ((resid 74 and name HA )) ( (resid 77 and name HG* )) 4.18 2.38 0.42
assign ((resid 76 and name HB1 )) ( (resid 77 and name HG* )) 5.28 3.48 0.53
assign ((resid 77 and name HN )) ( (resid 77 and name HG* )) 3.21 1.41 0.32
assign ((resid 77 and name HA )) ( (resid 77 and name HG* )) 3.16 1.36 0.32
assign ((resid 77 and name HG* )) ( (resid 78 and name HN )) 4.30 2.50 0.43
assign ((resid 77 and name HG* )) ( (resid 78 and name HA )) 6.00 4.20 0.60
assign ((resid 78 and name HA )) ( (resid 78 and name HE* )) 5.17 3.37 0.52
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assign ((resid 78 and name HB1 )) ( (resid 78 and name HE* )) 4.32 2.52 0.43
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assign ((resid 81 and name HB* )) ( (resid 82 and name HN )) 3.38 1.58 0.34
assign ((resid 81 and name HB* )) ( (resid 83 and name HN )) 4.14 2.34 0.41
assign ((resid 81 and name HB* )) ( (resid 83 and name HB )) 6.00 4.20 0.60
assign ((resid 81 and name HG* )) ( (resid 82 and name HN )) 3.51 1.71 0.35
assign ((resid 81 and name HG* )) ( (resid 83 and name HN )) 5.19 3.39 0.52
assign ((resid 83 and name HA )) ( (resid 84 and name HG* )) 4.27 2.47 0.43
assign ((resid 83 and name HB )) ( (resid 84 and name HG* )) 6.00 4.20 0.60
assign ((resid 83 and name HB )) ( (resid 84 and name HD* )) 3.30 1.50 0.33
assign ((resid 83 and name HG2* )) ( (resid 84 and name HD* )) 3.37 1.57 0.34
assign ((resid 84 and name HB* )) ( (resid 85 and name HN )) 3.96 2.16 0.40
assign ((resid 84 and name HB* )) ( (resid 85 and name HD1* )) 4.69 2.89 0.47
assign ((resid 84 and name HG* )) ( (resid 85 and name HN )) 5.07 3.27 0.51
assign ((resid 85 and name HN )) ( (resid 85 and name HB* )) 3.45 1.65 0.34
assign ((resid 85 and name HB* )) ( (resid 85 and name HD2* )) 3.12 1.32 0.31
assign ((resid 85 and name HB* )) ( (resid 86 and name HN )) 3.55 1.75 0.35
assign ((resid 86 and name HN )) ( (resid 87 and name HD* )) 5.36 3.56 0.54
assign ((resid 87 and name HN )) ( (resid 87 and name HB* )) 3.02 1.22 0.30
assign ((resid 87 and name HN )) ( (resid 87 and name HD* )) 4.25 2.45 0.43
assign ((resid 87 and name HA )) ( (resid 87 and name HD* )) 2.87 1.07 0.29
assign ((resid 87 and name HB* )) ( (resid 87 and name HG )) 2.31 0.51 0.23
assign ((resid 87 and name HB* )) ( (resid 88 and name HN )) 3.68 1.88 0.37
assign ((resid 87 and name HD* )) ( (resid 88 and name HN )) 4.60 2.80 0.46
assign ((resid 88 and name HN )) ( (resid 88 and name HB* )) 3.15 1.35 0.32
assign ((resid 88 and name HB* )) ( (resid 89 and name HN )) 3.95 2.15 0.40
assign ((resid 91 and name HN )) ( (resid 91 and name HG* )) 4.62 2.82 0.46
assign ((resid 91 and name HB* )) ( (resid 91 and name HD* )) 2.34 0.54 0.23
list of removed NOE constraints
217-> ASN 24 HB1 - ASN 24 HD21 1.80 3.70 # NoRestrctn I [2.10 3.57] -- intra
222-> ASN 63 HB2 - ASN 63 HD21 1.80 3.88 # NoRestrctn I [2.10 3.57] -- intra
223-> ASN 63 HB1 - ASN 63 HD21 1.80 3.88 # NoRestrctn I [2.10 3.57] -- intra
242-> GLN 58 HG1 - GLN 58 HE22 1.80 4.15 # NoRestrctn I [3.46 4.15] -- intra
245-> LEU 12 HN - LEU 12 HB1 1.80 4.41 # NoRestrctn I [2.00 4.30] -- intra
249-> LYS 14 HN - LYS 14 HG1 1.80 6.80 # NoRestrctn I [2.35 6.01] -- intra
311-> SER 36 HN - SER 36 HB2 1.80 4.31 # NoRestrctn I [2.00 4.30] -- intra
312-> SER 36 HN - SER 36 HB1 1.80 4.31 # NoRestrctn I [2.00 4.30] -- intra
313-> GLU 37 HN - GLU 37 HB2 1.80 4.53 # NoRestrctn I [2.00 4.30] -- intra
341-> ASP 53 HN - ASP 53 HB2 1.80 4.44 # NoRestrctn I [2.00 4.30] -- intra
342-> ASP 53 HN - ASP 53 HB1 1.80 4.44 # NoRestrctn I [2.00 4.30] -- intra
343-> GLY 54 HN - GLY 54 HA2 1.80 3.17 # NoRestrctn I [2.00 2.99] -- intra
353-> PHE 57 HN - PHE 57 HB1 1.80 4.41 # NoRestrctn I [2.00 4.30] -- intra
361-> ASN 63 HN - ASN 63 HB2 1.80 4.39 # NoRestrctn I [2.00 4.30] -- intra
362-> ASN 63 HN - ASN 63 HB1 1.80 4.39 # NoRestrctn I [2.00 4.30] -- intra
410-> PHE 80 HN - PHE 80 HB1 1.80 4.35 # NoRestrctn I [2.00 4.30] -- intra
569-> ARG 27 HN - ARG 28 HA 1.80 5.22 # NoRestrctn S [2.00 3.99] -- sequential
675-> PHE 57 HN - GLN 58 HA 1.80 5.79 # NoRestrctn S [2.00 3.99] -- sequential
792-> LYS 78 HN - LEU 79 HA 1.80 5.85 # NoRestrctn S [2.00 3.99] -- sequential
794-> LEU 79 HN - PHE 80 HA 1.80 5.60 # NoRestrctn S [2.00 3.99] -- sequential
844-> LYS 14 HN - LYS 14 HG2 1.80 6.80 # NoRestrctn I [2.35 6.01] -- intra
903-> LEU 30 HA - LEU 30 HG 1.80 4.48 # NoRestrctn I [2.06 4.26] -- intra
922-> GLU 33 HN - GLU 33 HB2 1.80 4.38 # NoRestrctn I [2.00 4.30] -- intra
925-> LEU 34 HA - LEU 34 HG 1.80 4.70 # NoRestrctn I [2.06 4.26] -- intra
936-> ILE 35 HB - ILE 35 HD1* 1.80 3.83 # NoRestrctn I [2.63 3.78] -- intra
942-> ILE 35 HG2* - ILE 35 HD1* 1.80 2.84 # TooRestrct I [2.92 5.00] -- intra
943-> GLU 37 HN - GLU 37 HB1 1.80 4.53 # NoRestrctn I [2.00 4.30] -- intra
996-> LYS 56 HA - LYS 56 HG2 1.80 4.62 # NoRestrctn I [2.06 4.60] -- intra
1058-> LEU 73 HA - LEU 73 HG 1.80 4.33 # NoRestrctn I [2.06 4.26] -- intra
1114-> LEU 85 HN - LEU 85 HB2 1.80 4.36 # NoRestrctn I [2.00 4.30] -- intra
1115-> LEU 85 HN - LEU 85 HB1 1.80 4.36 # NoRestrctn I [2.00 4.30] -- intra
1122-> LEU 85 HA - LEU 85 HG 1.80 4.53 # NoRestrctn I [2.06 4.26] -- intra
1284-> ASN 18 HA - PRO 19 HD2 1.80 3.98 # NoRestrctn S [2.00 3.95] -- sequential
1286-> ASN 18 HA - PRO 19 HD1 1.80 3.98 # NoRestrctn S [2.00 3.95] -- sequential
1321-> VAL 20 HN - MET 21 HA 1.80 6.08 # NoRestrctn S [2.00 3.99] -- sequential
1881-> ALA 74 HA - ALA 75 HB* 1.80 6.50 # NoRestrctn S [2.00 6.01] -- sequential
2059-> GLU 49 HN - VAL 50 HA 1.80 6.82 # NoRestrctn S [2.00 3.99] -- sequential
2235-> GLY 16 HN - LYS 17 HB* 1.80 6.60 # NoRestrctn S [2.00 6.01] -- sequential
2255-> ASN 18 HN - ASN 18 HD2* 1.80 6.57 # NoRestrctn I [2.29 6.01] -- intra
2327-> LYS 31 HN - LYS 31 HD* 1.80 6.20 # NoRestrctn I [2.29 6.01] -- intra
2480-> LYS 65 HD* - LYS 65 HE* 1.80 2.58 # NoRestrctn I [2.27 2.51] -- intra
2497-> PHE 80 HN - PRO 81 HB* 1.80 6.56 # NoRestrctn S [2.00 6.01] -- sequential
2507-> PRO 84 HA - LEU 85 HB* 1.80 6.08 # NoRestrctn S [2.00 6.01] -- sequential
2514-> LEU 85 HB* - ALA 86 HA 1.80 6.45 # NoRestrctn S [2.00 6.01] -- sequential
2516-> ALA 86 HA - LEU 87 HB* 1.80 6.60 # NoRestrctn S [2.00 6.01] -- sequential
2525-> ASN 90 HN - ASN 90 HB* 1.80 3.99 # NoRestrctn I [2.29 3.93] -- intra
2526-> ASN 90 HN - ASN 90 HD2* 1.80 6.59 # NoRestrctn I [2.29 6.01] -- intra
2527-> LYS 91 HN - LYS 91 HB* 1.80 3.99 # NoRestrctn I [2.29 3.93] -- intra
====== TOTAL ======: 48
table of distance constraints violations
Residual Violations greater than 0.10
198-> ASP 82 HA - THR 83 HN [ 1.80 3.40] 0.00 0.00 0.13 0.00 0.12 0.14 0.00 0.08 0.00 0.14 0.04 0.00 0.00 0.14 0.14 0.00 0.11 0.00 0.00 0.00 - 9 [ 0.04 .. 0.14]
248-> THR 13 HG2* - LYS 14 HN [ 1.80 6.12] 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.06 - 3 [ 0.06 .. 0.12]
294-> LEU 30 HB2 - LYS 31 HN [ 1.80 3.53] 0.00 0.09 0.04 0.00 0.00 0.04 0.01 0.02 0.00 0.00 0.05 0.11 0.04 0.06 0.01 0.00 0.06 0.00 0.01 0.02 - 14 [ 0.00 .. 0.11]
320-> LYS 44 HN - LYS 44 HD2 [ 1.80 5.47] 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 0.12 0.00 0.00 0.00 - 1 [ 0.12 .. 0.12]
422-> LEU 87 HN - LEU 87 HG [ 1.80 3.69] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.13 .. 0.13]
831-> LEU 12 HA - LEU 12 HD2* [ 1.80 3.89] 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 0.14 0.00 0.00 0.00 - 1 [ 0.14 .. 0.14]
842-> LYS 14 HA - LYS 14 HD2 [ 1.80 4.39] 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 0.21 0.00 0.00 0.07 0.00 0.00 - 2 [ 0.07 .. 0.21]
843-> LYS 14 HA - LYS 14 HD3 [ 1.80 4.39] 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.00 0.00 - 2 [ 0.03 .. 0.17]
950-> LYS 44 HA - LYS 44 HD3 [ 1.80 4.06] 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 0.27 0.00 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.27 .. 0.27]
955-> LYS 44 HB2 - LYS 44 HE2 [ 1.80 5.38] 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 2 [ 0.12 .. 0.12]
959-> LYS 44 HB2 - LYS 44 HE3 [ 1.80 5.38] 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.11 .. 0.11]
1173-> LYS 65 HE2 - VAL 66 HN [ 1.80 6.82] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.05 0.00 - 2 [ 0.05 .. 0.17]
1204-> MET 21 HA - ASN 24 HB3 [ 1.80 3.99] 0.00 0.09 0.00 0.03 0.05 0.06 0.02 0.00 0.11 0.00 0.07 0.00 0.14 0.04 0.02 0.05 0.00 0.06 0.00 0.00 - 13 [ 0.00 .. 0.14]
2054-> GLU 22 HG2 - LYS 26 HB2 [ 1.80 5.49] 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.06 0.00 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 - 4 [ 0.06 .. 0.11]
2226-> LYS 14 HA - LYS 14 HD* [ 1.80 3.79] 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 0.18 0.00 0.00 0.23 0.00 0.00 - 2 [ 0.18 .. 0.23]
2232-> LYS 14 HG* - HIS 15 HD2 [ 1.80 5.20] 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 - 3 [ 0.04 .. 0.11]
2360-> THR 38 HN - LYS 44 HD* [ 1.80 5.60] 0.00 0.08 0.01 0.00 0.03 0.00 0.00 0.06 0.02 0.00 0.00 0.01 0.00 0.00 0.02 0.05 0.00 0.13 0.05 0.00 - 10 [ 0.01 .. 0.13]
2364-> THR 38 HB - LYS 44 HD* [ 1.80 6.60] 0.10 0.00 0.00 0.00 0.03 0.03 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 5 [ 0.01 .. 0.10]
2509-> PRO 84 HB* - LEU 85 HD1* [ 1.80 5.16] 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.10 0.00 0.06 0.00 0.06 0.08 0.04 0.01 0.03 0.00 0.06 0.00 - 9 [ 0.01 .. 0.10]
2529-> LYS 91 HB* - LYS 91 HD* [ 1.80 2.57] 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 0.11 0.08 0.00 0.00 0.00 0.00 0.00 - 3 [ 0.08 .. 0.11]
-------------------------------------------
Number of Violations greater than 0.10 1 0 2 1 1 1 0 2 2 2 0 2 3 3 4 0 3 4 0 0
-------------------------------------------
---- 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: 1 0 2 1 1 1 0 2 2 2 0 2 3 2 3 0 3 3 0 0 1.40
0.2 - 0.5 ang: 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 0 0.15
> 0.5 ang: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.00
Total : 35 42 43 39 48 34 40 52 39 38 38 40 47 38 43 41 41 44 47 35 41.20
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 : 0.102 0.099 0.134 0.110 0.122 0.136 0.085 0.114 0.108 0.145 0.096 0.113 0.172 0.268 0.210 0.074 0.139 0.227 0.096 0.075 0.268
Max Intra Viol : 0.000 0.083 0.117 0.110 0.097 0.051 0.045 0.015 0.043 0.135 0.026 0.113 0.122 0.268 0.210 0.070 0.139 0.227 0.054 0.048 0.268
Max Seque Viol : 0.074 0.099 0.134 0.065 0.122 0.136 0.085 0.114 0.101 0.145 0.089 0.105 0.172 0.135 0.143 0.074 0.115 0.119 0.096 0.065 0.172
Max Medium Viol : 0.087 0.095 0.052 0.075 0.087 0.077 0.035 0.107 0.108 0.057 0.070 0.091 0.136 0.043 0.109 0.066 0.062 0.064 0.067 0.075 0.136
Max Long Viol : 0.102 0.077 0.076 0.087 0.048 0.063 0.054 0.064 0.091 0.079 0.096 0.042 0.088 0.062 0.063 0.051 0.062 0.130 0.096 0.074 0.130
Average Violation : 0.000 0.001 0.001 0.000 0.001 0.000 0.000 0.001 0.000 0.001 0.000 0.000 0.001 0.001 0.001 0.000 0.001 0.001 0.001 0.000 0.00051
Avge Intra Viol : 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 0.001 0.000 0.001 0.001 0.000 0.000 0.00031
Avge Seque Viol : 0.000 0.001 0.001 0.000 0.001 0.001 0.000 0.001 0.001 0.000 0.000 0.001 0.001 0.000 0.001 0.000 0.001 0.001 0.001 0.001 0.00054
Avge Mediu Viol : 0.000 0.001 0.001 0.000 0.001 0.001 0.001 0.001 0.000 0.001 0.001 0.000 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.00067
Avge Long Viol : 0.001 0.001 0.001 0.001 0.001 0.000 0.001 0.001 0.000 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.000 0.001 0.001 0.000 0.00053
RMS Violation : 0.004 0.006 0.005 0.005 0.006 0.005 0.004 0.005 0.005 0.006 0.004 0.005 0.007 0.008 0.008 0.004 0.006 0.008 0.005 0.004 0.00560
RMS Intra : 0.000 0.004 0.005 0.005 0.005 0.002 0.002 0.001 0.002 0.007 0.001 0.005 0.005 0.013 0.012 0.003 0.008 0.012 0.003 0.002 0.00610
RMS Sequential : 0.004 0.006 0.005 0.004 0.007 0.005 0.002 0.006 0.006 0.004 0.003 0.006 0.006 0.002 0.006 0.005 0.005 0.005 0.005 0.006 0.00509
RMS Medium range : 0.004 0.007 0.007 0.005 0.008 0.007 0.006 0.008 0.006 0.007 0.006 0.006 0.010 0.009 0.008 0.005 0.007 0.007 0.007 0.006 0.00701
RMS Long range : 0.006 0.005 0.005 0.006 0.004 0.003 0.004 0.004 0.004 0.005 0.005 0.004 0.005 0.004 0.005 0.004 0.004 0.005 0.005 0.004 0.00458
Final --global-- Summary for 20 models, 2577 NOEs/model, 51540 NOEs total
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Summ of viol : 26.274
Summ sq. viol : 1.617
Maximum viol : 0.268
Average viol : 0.00051
RMSD viol : 0.00560
Std. Dev. viol : 0.00558
RMS Intra : 0.00610
RMS Seque : 0.00509
RMS Medi : 0.00701
RMS Long : 0.00458
table of dihedral angle constraints violations
15-> [TYR A 32] PHI -125.8 -56.1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.1 0.0 0.0 0.0 - 2 [ 0.0 .. 2.6]
25-> [THR A 38] PHI -163.0 -85.4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 1 [ 0.0 .. 1.3]
26-> [THR A 38] PSI 130.6 -172.6 0.0 0.8 0.8 0.8 0.2 0.0 0.0 0.8 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.3 0.0 0.0 0.0 0.0 - 6 [ 0.0 .. 1.3]
28-> [PHE A 46] PSI 115.0 -173.9 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.6 0.0 0.0 - 2 [ 0.0 .. 1.0]
44-> [LYS A 56] PSI 122.3 162.3 0.0 0.0 0.0 0.3 0.0 0.0 0.5 0.9 0.0 0.0 0.3 1.0 1.1 0.8 0.0 0.1 0.0 0.0 0.0 0.0 - 8 [ 0.0 .. 1.1]
---- 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 1 0 0 0 1 0 0 1 0 1 0 0 1 1 0 0 0 0.30
> 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 : 2 4 6 8 6 3 3 11 4 5 4 4 5 4 8 10 6 7 4 1 5.25
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 : 0.8 0.9 0.8 1.0 0.6 0.7 0.6 2.6 0.8 1.0 1.3 1.0 1.1 0.8 0.7 1.3 1.1 0.8 1.0 0.1 2.56
Max PHI Viol : 0.8 0.2 0.0 0.7 0.6 0.7 0.2 2.6 0.5 0.9 1.3 0.7 0.3 0.7 0.3 0.8 1.1 0.8 0.8 0.0 2.56
Max PSI Viol : 0.5 0.9 0.8 1.0 0.4 0.0 0.6 1.0 0.8 1.0 0.3 1.0 1.1 0.8 0.7 1.3 0.2 0.6 1.0 0.1 1.34
Average Violation : 0.0 0.0 0.0 0.1 0.0 0.0 0.0 0.1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.1 0.0 0.0 0.0 0.0 0.033
Avge PHI Viol : 0.141 0.062 0.000 0.180 0.168 0.162 0.070 0.303 0.112 0.167 0.212 0.171 0.106 0.125 0.109 0.228 0.203 0.159 0.134 0.000 0.158
Avge PSI Viol : 0.107 0.238 0.223 0.278 0.123 0.024 0.162 0.340 0.181 0.223 0.083 0.179 0.235 0.212 0.225 0.337 0.090 0.184 0.169 0.048 0.201
RMS Violation : 0.106 0.152 0.112 0.195 0.095 0.089 0.090 0.369 0.121 0.176 0.153 0.149 0.156 0.147 0.123 0.261 0.130 0.122 0.137 0.011 0.161
RMS PHI Viol : 0.129 0.025 0.000 0.131 0.112 0.126 0.032 0.425 0.075 0.141 0.212 0.136 0.056 0.101 0.056 0.195 0.181 0.133 0.117 0.000 0.150
RMS PSI Viol : 0.075 0.213 0.158 0.243 0.074 0.004 0.123 0.303 0.153 0.205 0.045 0.161 0.213 0.182 0.165 0.313 0.034 0.109 0.155 0.015 0.171
Final --global-- Summary for 20 models, 84 ACOs/model, 1680 ACOs total
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Summ. Viol. : 54.94
Summ. Sq. Viol. : 43.42
Max. Viol. : 2.562
Avg. Viol. : 0.03270
RMS Viol. : 0.16077
Std. Dev. Viol. : 0.15741
JPEG image for inter-residue distance constraints per residue plot
S(phi)|S(psi) V/S Residue number
Text output from PDBStat of phi psi order
# CHAIN .GT. SUM.GT.
# RES ID DIH S(phi) S(psi) S(chi1) S(chi2) S(chi3) S(chi4) S(chi5) 0.90 1.6
# -----------------------------------------------------------------------------------
MET A 1 0.537 0.369 0.319 0.617
GLY A 2 0.234 0.364
HIS A 3 0.515 0.355 0.187 0.146
HIS A 4 0.704 0.496 0.390 0.279
HIS A 5 0.850 0.536 0.478 0.210
HIS A 6 0.683 0.603 0.427 0.462
HIS A 7 0.679 0.331 0.398 0.379
HIS A 8 0.594 0.380 0.296 0.195
SER A 9 0.536 0.307 0.296
HIS A 10 0.726 0.749 0.223 0.665
MET A 11 0.813 0.861 0.077 0.572 0.337 11
LEU A 12 0.971 0.829 0.940 0.772 12
THR A 13 0.782 0.485 0.570
LYS A 14 0.714 0.321 0.572 0.416 0.568 0.264
HIS A 15 0.633 0.275 0.861 0.361
GLY A 16 0.253 0.871
LYS A 17 0.956 0.702 0.990 0.697 0.427 0.193
ASN A 18 0.786 0.991 0.813 0.437
PRO A 19 0.997 0.998 0.998 0.999 19 19
VAL A 20 0.999 0.998 0.999 20 20
MET A 21 0.997 0.995 0.999 0.998 0.999 21 21
GLU A 22 0.993 0.997 0.998 0.799 0.605 22 22
LEU A 23 0.999 0.998 0.999 1.000 23 23
ASN A 24 0.995 0.995 0.832 0.755 24 24
GLU A 25 0.994 0.990 0.997 0.877 0.771 25 25
LYS A 26 0.996 0.995 0.992 0.997 0.751 0.479 26 26
ARG A 27 0.994 0.936 0.992 0.998 0.916 0.858 0.999 27 27
ARG A 28 0.936 0.969 0.626 0.658 0.654 0.875 0.998 28 28
GLY A 29 0.978 0.979 29 29
LEU A 30 0.986 0.997 0.998 1.000 30 30
LYS A 31 0.974 0.986 0.993 0.980 0.289 0.178 31 31
TYR A 32 0.979 0.993 0.998 0.797 32 32
GLU A 33 0.990 1.000 0.998 0.990 0.701 33 33
LEU A 34 0.998 0.990 0.999 0.999 34 34
ILE A 35 0.988 0.995 1.000 1.000 35 35
SER A 36 0.980 0.990 0.999 36 36
GLU A 37 0.977 0.922 0.389 0.646 0.322 37 37
THR A 38 0.973 0.958 0.147 38 38
GLY A 39 0.782 0.512
GLY A 40 0.272 0.329
SER A 41 0.529 0.762 0.475
HIS A 42 0.554 0.311 0.607 0.104
ASP A 43 0.444 0.807 0.134 0.371
LYS A 44 0.887 0.930 0.925 0.486 0.394 0.365 44
ARG A 45 0.955 0.981 0.991 0.727 0.055 0.734 0.999 45 45
PHE A 46 0.988 0.982 0.998 0.802 46 46
VAL A 47 0.992 0.998 0.999 47 47
MET A 48 0.997 0.996 0.999 1.000 1.000 48 48
GLU A 49 0.992 0.995 1.000 0.998 0.318 49 49
VAL A 50 0.991 0.997 1.000 50 50
GLU A 51 0.995 0.995 0.997 0.828 0.673 51 51
VAL A 52 0.991 0.991 1.000 52 52
ASP A 53 0.998 0.984 0.705 0.575 53 53
GLY A 54 0.985 0.978 54 54
GLN A 55 0.977 0.994 0.999 0.998 1.000 55 55
LYS A 56 0.994 0.995 0.996 0.998 0.997 0.849 56 56
PHE A 57 0.993 0.992 1.000 0.800 57 57
GLN A 58 0.995 0.996 0.999 0.999 1.000 58 58
GLY A 59 0.995 0.996 59 59
ALA A 60 0.999 0.993 60 60
GLY A 61 0.994 0.949 61 61
SER A 62 0.920 0.949 0.401 62 62
ASN A 63 0.969 0.990 0.998 0.338 63 63
LYS A 64 0.997 0.990 0.887 0.997 0.548 0.338 64 64
LYS A 65 0.996 0.996 0.996 0.439 0.245 0.561 65 65
VAL A 66 0.998 0.998 0.998 66 66
ALA A 67 1.000 0.998 67 67
LYS A 68 1.000 0.999 0.999 0.999 1.000 0.998 68 68
ALA A 69 1.000 0.999 69 69
TYR A 70 0.999 0.997 0.997 0.897 70 70
ALA A 71 0.999 0.999 71 71
ALA A 72 0.999 0.999 72 72
LEU A 73 0.999 0.997 0.997 1.000 73 73
ALA A 74 0.999 0.997 74 74
ALA A 75 0.997 0.998 75 75
LEU A 76 0.998 0.991 0.999 0.999 76 76
GLU A 77 0.993 0.989 0.996 0.929 0.520 77 77
LYS A 78 0.996 0.995 0.998 0.998 0.998 0.557 78 78
LEU A 79 0.992 0.981 0.999 1.000 79 79
PHE A 80 0.995 0.991 0.995 0.999 80 80
PRO A 81 0.986 0.990 0.968 0.947 81 81
ASP A 82 0.994 0.779 0.894 0.900
THR A 83 0.936 0.969 0.998 83 83
PRO A 84 0.993 0.812 0.923 0.847 84
LEU A 85 0.813 0.909 0.594 0.940 85
ALA A 86 0.802 0.803 86
LEU A 87 0.892 0.920 0.998 0.728 87
ASP A 88 0.697 0.451 0.249 0.315
ALA A 89 0.670 0.573
ASN A 90 0.725 0.549 0.325 0.422
LYS A 91 0.816 0.116 0.429 0.251 0.246
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 `HR4527E_NMR_em_bcr3.pdb'
>
> Kabsch RMSD of backbone atoms in res. A[19..38],A[45..81],for model 1 is: 0.278
> Kabsch RMSD of backbone atoms in res. A[19..38],A[45..81],for model 2 is: 0.397
> Kabsch RMSD of backbone atoms in res. A[19..38],A[45..81],for model 3 is: 0.338
> Kabsch RMSD of backbone atoms in res. A[19..38],A[45..81],for model 4 is: 0.324
> Kabsch RMSD of backbone atoms in res. A[19..38],A[45..81],for model 5 is: 0.384
> Kabsch RMSD of backbone atoms in res. A[19..38],A[45..81],for model 6 is: 0.257 (*)
> Kabsch RMSD of backbone atoms in res. A[19..38],A[45..81],for model 7 is: 0.357
> Kabsch RMSD of backbone atoms in res. A[19..38],A[45..81],for model 8 is: 0.332
> Kabsch RMSD of backbone atoms in res. A[19..38],A[45..81],for model 9 is: 0.449
> Kabsch RMSD of backbone atoms in res. A[19..38],A[45..81],for model 10 is: 0.400
> Kabsch RMSD of backbone atoms in res. A[19..38],A[45..81],for model 11 is: 0.328
> Kabsch RMSD of backbone atoms in res. A[19..38],A[45..81],for model 12 is: 0.356
> Kabsch RMSD of backbone atoms in res. A[19..38],A[45..81],for model 13 is: 0.302
> Kabsch RMSD of backbone atoms in res. A[19..38],A[45..81],for model 14 is: 0.352
> Kabsch RMSD of backbone atoms in res. A[19..38],A[45..81],for model 15 is: 0.325
> Kabsch RMSD of backbone atoms in res. A[19..38],A[45..81],for model 16 is: 0.405
> Kabsch RMSD of backbone atoms in res. A[19..38],A[45..81],for model 17 is: 0.423
> Kabsch RMSD of backbone atoms in res. A[19..38],A[45..81],for model 18 is: 0.376
> Kabsch RMSD of backbone atoms in res. A[19..38],A[45..81],for model 19 is: 0.358
> Kabsch RMSD of backbone atoms in res. A[19..38],A[45..81],for model 20 is: 0.339
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[19..38],[45..81], is: 0.354
> Range of RMSD values to reference struct. is 0.257 to 0.449
> Kabsch RMSD of heavy atoms in res. A[19..38],A[45..81],for model 1 is: 0.823
> Kabsch RMSD of heavy atoms in res. A[19..38],A[45..81],for model 2 is: 0.777
> Kabsch RMSD of heavy atoms in res. A[19..38],A[45..81],for model 3 is: 0.660
> Kabsch RMSD of heavy atoms in res. A[19..38],A[45..81],for model 4 is: 0.820
> Kabsch RMSD of heavy atoms in res. A[19..38],A[45..81],for model 5 is: 0.726
> Kabsch RMSD of heavy atoms in res. A[19..38],A[45..81],for model 6 is: 0.614 (*)
> Kabsch RMSD of heavy atoms in res. A[19..38],A[45..81],for model 7 is: 0.789
> Kabsch RMSD of heavy atoms in res. A[19..38],A[45..81],for model 8 is: 0.813
> Kabsch RMSD of heavy atoms in res. A[19..38],A[45..81],for model 9 is: 0.747
> Kabsch RMSD of heavy atoms in res. A[19..38],A[45..81],for model 10 is: 0.913
> Kabsch RMSD of heavy atoms in res. A[19..38],A[45..81],for model 11 is: 0.832
> Kabsch RMSD of heavy atoms in res. A[19..38],A[45..81],for model 12 is: 0.792
> Kabsch RMSD of heavy atoms in res. A[19..38],A[45..81],for model 13 is: 0.628
> Kabsch RMSD of heavy atoms in res. A[19..38],A[45..81],for model 14 is: 0.861
> Kabsch RMSD of heavy atoms in res. A[19..38],A[45..81],for model 15 is: 0.838
> Kabsch RMSD of heavy atoms in res. A[19..38],A[45..81],for model 16 is: 0.834
> Kabsch RMSD of heavy atoms in res. A[19..38],A[45..81],for model 17 is: 0.855
> Kabsch RMSD of heavy atoms in res. A[19..38],A[45..81],for model 18 is: 0.772
> Kabsch RMSD of heavy atoms in res. A[19..38],A[45..81],for model 19 is: 0.699
> Kabsch RMSD of heavy atoms in res. A[19..38],A[45..81],for model 20 is: 0.808
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[19..38],[45..81], is: 0.780
> Range of RMSD values to reference struct. is 0.614 to 0.913
Text report of backbone RMSD for entire protein
> Kabsch RMSD of backb atoms in res. *[1..91],for model 1 is: 2.626
> Kabsch RMSD of backb atoms in res. *[1..91],for model 2 is: 3.501
> Kabsch RMSD of backb atoms in res. *[1..91],for model 3 is: 2.899
> Kabsch RMSD of backb atoms in res. *[1..91],for model 4 is: 3.425
> Kabsch RMSD of backb atoms in res. *[1..91],for model 5 is: 4.393
> Kabsch RMSD of backb atoms in res. *[1..91],for model 6 is: 4.053
> Kabsch RMSD of backb atoms in res. *[1..91],for model 7 is: 4.115
> Kabsch RMSD of backb atoms in res. *[1..91],for model 8 is: 3.208
> Kabsch RMSD of backb atoms in res. *[1..91],for model 9 is: 3.052
> Kabsch RMSD of backb atoms in res. *[1..91],for model 10 is: 2.613
> Kabsch RMSD of backb atoms in res. *[1..91],for model 11 is: 2.852
> Kabsch RMSD of backb atoms in res. *[1..91],for model 12 is: 3.621
> Kabsch RMSD of backb atoms in res. *[1..91],for model 13 is: 7.469
> Kabsch RMSD of backb atoms in res. *[1..91],for model 14 is: 2.596 (*)
> Kabsch RMSD of backb atoms in res. *[1..91],for model 15 is: 2.982
> Kabsch RMSD of backb atoms in res. *[1..91],for model 16 is: 5.493
> Kabsch RMSD of backb atoms in res. *[1..91],for model 17 is: 3.772
> Kabsch RMSD of backb atoms in res. *[1..91],for model 18 is: 5.432
> Kabsch RMSD of backb atoms in res. *[1..91],for model 19 is: 5.261
> Kabsch RMSD of backb atoms in res. *[1..91],for model 20 is: 3.298
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[1..91], is: 3.833
> Range of RMSD values to reference struct. is 2.596 to 7.469
Text report of heavy atom RMSD for entire protein
> Kabsch RMSD of heavy atoms in res. *[1..91],for model 1 is: 3.210
> Kabsch RMSD of heavy atoms in res. *[1..91],for model 2 is: 3.864
> Kabsch RMSD of heavy atoms in res. *[1..91],for model 3 is: 3.364
> Kabsch RMSD of heavy atoms in res. *[1..91],for model 4 is: 3.684
> Kabsch RMSD of heavy atoms in res. *[1..91],for model 5 is: 5.002
> Kabsch RMSD of heavy atoms in res. *[1..91],for model 6 is: 4.364
> Kabsch RMSD of heavy atoms in res. *[1..91],for model 7 is: 4.386
> Kabsch RMSD of heavy atoms in res. *[1..91],for model 8 is: 3.615
> Kabsch RMSD of heavy atoms in res. *[1..91],for model 9 is: 3.627
> Kabsch RMSD of heavy atoms in res. *[1..91],for model 10 is: 3.171
> Kabsch RMSD of heavy atoms in res. *[1..91],for model 11 is: 3.252
> Kabsch RMSD of heavy atoms in res. *[1..91],for model 12 is: 4.015
> Kabsch RMSD of heavy atoms in res. *[1..91],for model 13 is: 7.651
> Kabsch RMSD of heavy atoms in res. *[1..91],for model 14 is: 3.098 (*)
> Kabsch RMSD of heavy atoms in res. *[1..91],for model 15 is: 3.544
> Kabsch RMSD of heavy atoms in res. *[1..91],for model 16 is: 5.892
> Kabsch RMSD of heavy atoms in res. *[1..91],for model 17 is: 4.132
> Kabsch RMSD of heavy atoms in res. *[1..91],for model 18 is: 5.961
> Kabsch RMSD of heavy atoms in res. *[1..91],for model 19 is: 5.653
> Kabsch RMSD of heavy atoms in res. *[1..91],for model 20 is: 3.749
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[1..91], is: 4.262
> Range of RMSD values to reference struct. is 3.098 to 7.651
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 3.8 0.4 0.4
All heavy atoms 4.3 0.8 0.8
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 >>>----------+
| |
| HR4527E_NMR_em_bcr3_020.rin 0.0 1160 residues |
| |
*| Ramachandran plot: 91.9% core 7.9% allow 0.1% gener 0.1% disall |
| |
+| All Ramachandrans: 6 labelled residues (out of1160) |
| Chi1-chi2 plots: 0 labelled residues (out of 740) |
JPEG image for all model Ramachandran Plot
Residue Properties for all models
JPEG for all model Residue Properties
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
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
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
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
19 -0.01
20 0.31
21 0.82
22 0.33
23 0.79
24 0.58
25 -0.56
26 0.51
27 -0.71
28 -0.45
29 -1.66
30 -0.84
31 -1.11
32 -0.52
33 -1.14
34 -0.12
35 -1.69
36 -0.07
37 -1.42
38 -0.36
44 -1.02
45 -1.32
46 -0.07
47 -0.05
48 -0.51
49 -0.47
50 0.16
51 -0.96
52 0.02
53 -0.99
54 0.30
55 -0.34
56 -0.39
57 -0.04
58 -0.52
59 -1.19
60 -0.89
61 -0.50
62 0.44
63 -0.59
64 0.59
65 0.60
66 0.78
67 0.87
68 0.99
69 0.77
70 1.10
71 0.77
72 0.87
73 0.88
74 0.73
75 -0.06
76 0.42
77 0.12
78 -1.27
79 -1.02
80 -1.78
81 -0.58
#Reported_Model_Average -0.198
#Overall_Average_Reported -0.198
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
19 -0.01
20 0.27
21 0.82
22 0.31
23 0.59
24 0.12
25 0.10
26 0.30
27 -0.51
28 -0.79
29 -1.66
30 -0.10
31 -0.39
32 -0.11
33 -0.76
34 0.20
35 -0.86
36 0.07
37 -0.87
38 -0.09
44 -0.66
45 -0.49
46 -0.11
47 0.07
48 0.10
49 0.16
50 -0.44
51 -0.35
52 0.02
53 -0.89
54 0.30
55 0.13
56 -1.12
57 0.25
58 0.25
59 -1.19
60 -0.89
61 -0.50
62 0.33
63 -1.09
64 0.84
65 0.51
66 0.75
67 0.87
68 1.11
69 0.77
70 0.59
71 0.77
72 0.87
73 0.64
74 0.73
75 -0.06
76 0.65
77 0.28
78 -1.68
79 -0.07
80 -0.84
81 -0.58
#Reported_Model_Average -0.058
#Overall_Average_Reported -0.058
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
19 -0.97 -0.97 -1.56 -0.97 -1.56 -1.56 -1.56 -1.56 -1.56 -1.56 -1.56 -0.97 -1.56 -1.56 -1.56 -1.56 -1.56 -0.97 -1.56 -1.56
20 0.30 0.30 0.30 -0.29 -0.29 -0.29 0.30 0.30 -0.29 0.30 -0.29 0.30 0.41 0.30 0.30 -0.29 0.30 -0.29 0.30 0.30
21 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27
22 -0.58 -0.58 -0.58 -0.58 -0.43 -2.15 -0.58 -0.58 -0.58 -0.58 0.09 -0.58 0.09 -0.58 0.09 -0.58 -0.58 -0.58 -2.15 -0.58
23 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30
24 -0.02 -0.02 -0.02 -0.58 -0.58 -0.58 -0.02 -0.02 -0.58 -0.02 -0.58 -0.02 -0.02 -0.02 -0.02 -0.02 -0.02 -0.02 -0.02 -0.02
25 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.60 0.62 0.62 0.60 0.62 0.60 0.62 0.62 0.62 0.62
26 -0.50 0.56 -0.50 0.66 -0.50 -0.50 -0.50 -0.50 0.56 -0.50 -0.50 0.56 -0.94 -0.50 -0.50 -0.94 -0.50 -0.50 0.56 -0.50
27 0.24 0.24 0.24 0.71 0.24 0.71 0.71 0.24 0.71 0.71 0.71 0.24 0.71 0.71 0.71 0.71 0.71 0.24 0.24 0.71
28 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 -0.41 -0.41 0.24 0.24 -0.41 -0.41 -0.41 0.24 0.24 -0.41 -0.41
29 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
30 0.29 0.29 0.77 0.77 0.77 0.77 0.77 0.77 0.29 0.77 0.77 0.77 0.77 0.77 0.77 0.77 0.77 0.77 0.77 0.77
31 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55
32 1.09 1.09 1.09 1.30 1.09 1.30 1.30 1.09 1.30 1.30 1.09 1.30 1.09 1.30 1.09 1.30 1.30 1.30 1.30 1.30
33 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
34 -1.33 -0.81 -1.33 -1.33 -1.33 -0.81 -1.33 -0.81 -0.81 -0.81 -0.81 -0.81 -0.81 -0.81 -1.33 0.14 -0.81 -1.33 0.14 -0.81
35 -0.35 -0.35 -0.35 -0.35 -0.35 -0.35 -0.35 -0.35 -0.35 -0.35 -0.35 -0.35 -0.35 -0.35 -0.35 -0.35 -0.35 -0.35 -0.35 -0.35
36 0.65 0.65 0.65 0.49 0.65 0.65 0.65 0.65 0.65 0.65 0.65 0.65 0.65 0.65 0.49 0.65 0.49 0.49 0.65 0.49
37 -0.68 -0.68 -0.68 0.41 -0.68 -0.68 0.41 0.41 -0.68 0.41 0.41 -0.68 0.41 -0.68 -0.68 0.41 0.41 -0.68 0.41 0.41
38 -0.17 0.79 -0.17 0.79 0.79 -0.17 -0.17 0.79 -0.17 0.79 -0.17 0.79 0.79 0.79 -0.17 0.79 0.79 -0.17 0.79 -0.17
44 0.55 0.55 0.55 0.55 0.55 0.55 0.35 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55
45 0.19 0.19 0.19 0.19 -1.12 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19
46 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 1.32 0.37 0.37 0.37 1.32 0.37 0.37 0.37 1.32
47 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 0.08 0.44 0.44 0.44 0.44
48 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
49 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.68 -0.42 -0.42
50 0.71 0.71 0.71 0.71 1.18 1.18 0.71 0.71 1.18 0.71 0.71 0.71 0.71 0.71 1.18 0.71 0.71 0.71 0.71 0.71
51 0.41 0.41 0.41 -0.42 -0.68 -0.68 -0.42 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 -0.68 0.41 0.41 -0.68
52 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
53 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51
54 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
55 -2.38 -2.38 0.10 0.10 -2.38 0.10 0.10 -2.38 -2.38 0.10 -2.38 0.10 0.10 0.10 0.10 -2.38 0.10 0.10 0.10 -2.38
56 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55
57 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 1.32
58 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
59 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
60 0.14 0.14 -0.52 0.14 0.14 0.14 0.14 0.14 0.59 0.59 0.59 -0.52 0.59 0.14 -0.52 -0.52 0.14 0.14 0.14 0.14
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 0.34 0.17 0.17 0.34 0.17 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34
63 -0.26 -0.26 -0.26 -0.26 -0.26 -0.26 -0.26 -0.26 -0.26 -0.26 -0.26 -0.26 -0.26 -0.26 -0.26 -0.26 -0.26 -0.26 -0.26 -0.26
64 -0.50 -0.50 -0.50 -0.50 -0.50 0.66 -0.50 -0.50 -0.50 -0.50 -0.94 -0.50 -0.50 -0.50 -0.50 -0.50 -0.50 0.66 -0.50 -0.50
65 0.07 0.07 0.07 0.07 0.66 0.07 0.66 0.66 0.07 0.07 0.07 0.66 0.66 0.66 0.66 0.07 0.66 0.66 0.07 0.66
66 -0.62 -0.62 0.30 -0.62 -0.29 -0.62 0.30 -0.62 -0.62 -0.62 0.30 -0.62 0.30 0.30 0.30 0.30 -0.62 0.41 0.30 0.30
67 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76
68 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -1.37 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94
69 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76
70 -0.88 -0.55 -0.55 0.50 -0.55 -0.55 -0.55 -0.55 -0.55 -0.55 -0.55 -0.55 -0.55 -0.55 -0.55 -0.55 -0.88 -0.55 -0.55 -0.55
71 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76
72 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76
73 -0.30 0.71 0.71 0.71 -0.30 -0.30 0.71 -0.30 -0.30 -0.30 -0.30 -0.30 0.71 -0.30 0.71 -0.30 -0.30 -0.30 -0.30 0.71
74 0.44 0.44 0.44 0.44 0.44 0.44 -0.02 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44
75 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76
76 0.71 1.30 0.71 0.71 0.71 0.71 0.71 1.30 0.71 0.71 0.71 0.71 1.30 0.71 1.30 0.71 0.71 0.71 0.16 0.71
77 0.62 0.62 0.62 0.62 0.60 0.62 0.60 0.62 0.62 0.60 0.62 0.62 0.62 0.62 0.62 0.62 0.60 0.60 0.60 0.62
78 0.56 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.56 0.66 0.56 0.66 0.66 0.56 0.66 0.66 0.66 0.66 0.66 0.66
79 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.16 0.16 0.71 0.71 0.71 0.16 0.16 0.71 0.16 0.71 0.71 0.71 0.71
80 0.71 1.04 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 1.04 0.71 0.71 0.71 0.71 0.71
81 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 0.44
#Reported_Model_Average 0.252 0.334 0.319 0.376 0.236 0.284 0.348 0.306 0.273 0.353 0.288 0.373 0.411 0.341 0.362 0.306 0.339 0.344 0.351 0.341
#Overall_Average_Reported 0.327
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
19 -0.97 -0.97 -1.56 -0.97 -1.56 -1.56 -1.56 -1.56 -1.56 -1.56 -1.56 -0.97 -1.56 -1.56 -1.56 -1.56 -1.56 -0.97 -1.56 -1.56
20 0.30 0.30 0.30 -0.29 -0.29 -0.29 0.30 0.30 -0.29 0.30 -0.29 0.30 0.41 0.30 0.30 -0.29 0.30 -0.29 0.30 0.30
21 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27
22 -0.58 -0.58 -0.58 -0.58 -0.43 -2.15 -0.58 -0.58 -0.58 -0.58 0.09 -0.58 0.09 -0.58 0.09 -0.58 -0.58 -0.58 -2.15 -0.58
23 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30
24 -0.02 -0.02 -0.02 -0.58 -0.58 -0.58 -0.02 -0.02 -0.58 -0.02 -0.58 -0.02 -0.02 -0.02 -0.02 -0.02 -0.02 -0.02 -0.02 -0.02
25 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.60 0.62 0.62 0.60 0.62 0.60 0.62 0.62 0.62 0.62
26 -0.50 0.56 -0.50 0.66 -0.50 -0.50 -0.50 -0.50 0.56 -0.50 -0.50 0.56 -0.94 -0.50 -0.50 -0.94 -0.50 -0.50 0.56 -0.50
27 0.24 0.24 0.24 0.71 0.24 0.71 0.71 0.24 0.71 0.71 0.71 0.24 0.71 0.71 0.71 0.71 0.71 0.24 0.24 0.71
28 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 -0.41 -0.41 0.24 0.24 -0.41 -0.41 -0.41 0.24 0.24 -0.41 -0.41
29 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
30 0.29 0.29 0.77 0.77 0.77 0.77 0.77 0.77 0.29 0.77 0.77 0.77 0.77 0.77 0.77 0.77 0.77 0.77 0.77 0.77
31 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55
32 1.09 1.09 1.09 1.30 1.09 1.30 1.30 1.09 1.30 1.30 1.09 1.30 1.09 1.30 1.09 1.30 1.30 1.30 1.30 1.30
33 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
34 -1.33 -0.81 -1.33 -1.33 -1.33 -0.81 -1.33 -0.81 -0.81 -0.81 -0.81 -0.81 -0.81 -0.81 -1.33 0.14 -0.81 -1.33 0.14 -0.81
35 -0.35 -0.35 -0.35 -0.35 -0.35 -0.35 -0.35 -0.35 -0.35 -0.35 -0.35 -0.35 -0.35 -0.35 -0.35 -0.35 -0.35 -0.35 -0.35 -0.35
36 0.65 0.65 0.65 0.49 0.65 0.65 0.65 0.65 0.65 0.65 0.65 0.65 0.65 0.65 0.49 0.65 0.49 0.49 0.65 0.49
37 -0.68 -0.68 -0.68 0.41 -0.68 -0.68 0.41 0.41 -0.68 0.41 0.41 -0.68 0.41 -0.68 -0.68 0.41 0.41 -0.68 0.41 0.41
38 -0.17 0.79 -0.17 0.79 0.79 -0.17 -0.17 0.79 -0.17 0.79 -0.17 0.79 0.79 0.79 -0.17 0.79 0.79 -0.17 0.79 -0.17
44 0.55 0.55 0.55 0.55 0.55 0.55 0.35 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55
45 0.19 0.19 0.19 0.19 -1.12 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19 0.19
46 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 1.32 0.37 0.37 0.37 1.32 0.37 0.37 0.37 1.32
47 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 0.08 0.44 0.44 0.44 0.44
48 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
49 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.68 -0.42 -0.42
50 0.71 0.71 0.71 0.71 1.18 1.18 0.71 0.71 1.18 0.71 0.71 0.71 0.71 0.71 1.18 0.71 0.71 0.71 0.71 0.71
51 0.41 0.41 0.41 -0.42 -0.68 -0.68 -0.42 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 -0.68 0.41 0.41 -0.68
52 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
53 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51
54 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
55 -2.38 -2.38 0.10 0.10 -2.38 0.10 0.10 -2.38 -2.38 0.10 -2.38 0.10 0.10 0.10 0.10 -2.38 0.10 0.10 0.10 -2.38
56 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55
57 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 0.37 1.32
58 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
59 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
60 0.14 0.14 -0.52 0.14 0.14 0.14 0.14 0.14 0.59 0.59 0.59 -0.52 0.59 0.14 -0.52 -0.52 0.14 0.14 0.14 0.14
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 0.34 0.17 0.17 0.34 0.17 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34
63 -0.26 -0.26 -0.26 -0.26 -0.26 -0.26 -0.26 -0.26 -0.26 -0.26 -0.26 -0.26 -0.26 -0.26 -0.26 -0.26 -0.26 -0.26 -0.26 -0.26
64 -0.50 -0.50 -0.50 -0.50 -0.50 0.66 -0.50 -0.50 -0.50 -0.50 -0.94 -0.50 -0.50 -0.50 -0.50 -0.50 -0.50 0.66 -0.50 -0.50
65 0.07 0.07 0.07 0.07 0.66 0.07 0.66 0.66 0.07 0.07 0.07 0.66 0.66 0.66 0.66 0.07 0.66 0.66 0.07 0.66
66 -0.62 -0.62 0.30 -0.62 -0.29 -0.62 0.30 -0.62 -0.62 -0.62 0.30 -0.62 0.30 0.30 0.30 0.30 -0.62 0.41 0.30 0.30
67 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76
68 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -1.37 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94
69 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76
70 -0.88 -0.55 -0.55 0.50 -0.55 -0.55 -0.55 -0.55 -0.55 -0.55 -0.55 -0.55 -0.55 -0.55 -0.55 -0.55 -0.88 -0.55 -0.55 -0.55
71 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76
72 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76
73 -0.30 0.71 0.71 0.71 -0.30 -0.30 0.71 -0.30 -0.30 -0.30 -0.30 -0.30 0.71 -0.30 0.71 -0.30 -0.30 -0.30 -0.30 0.71
74 0.44 0.44 0.44 0.44 0.44 0.44 -0.02 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44
75 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76
76 0.71 1.30 0.71 0.71 0.71 0.71 0.71 1.30 0.71 0.71 0.71 0.71 1.30 0.71 1.30 0.71 0.71 0.71 0.16 0.71
77 0.62 0.62 0.62 0.62 0.60 0.62 0.60 0.62 0.62 0.60 0.62 0.62 0.62 0.62 0.62 0.62 0.60 0.60 0.60 0.62
78 0.56 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.56 0.66 0.56 0.66 0.66 0.56 0.66 0.66 0.66 0.66 0.66 0.66
79 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.16 0.16 0.71 0.71 0.71 0.16 0.16 0.71 0.16 0.71 0.71 0.71 0.71
80 0.71 1.04 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 1.04 0.71 0.71 0.71 0.71 0.71
81 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 0.44
#Reported_Model_Average 0.252 0.334 0.319 0.376 0.236 0.284 0.348 0.306 0.273 0.353 0.288 0.373 0.411 0.341 0.362 0.306 0.339 0.344 0.351 0.341
#Overall_Average_Reported 0.327
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
19.000 2 2 2 0 1 1 0 3 2 0 3 3 2 0 1 1 2 1 0 0
20.000 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0
21.000 0 0 0 1 1 1 1 2 0 1 1 2 1 0 0 0 0 0 2 1
22.000 2 0 1 0 0 1 1 1 1 0 1 2 0 1 0 1 0 0 1 1
23.000 2 2 3 2 3 2 2 2 2 3 6 3 0 0 2 0 3 2 3 0
24.000 0 1 3 0 1 0 0 0 0 0 0 2 0 0 0 2 0 0 0 0
25.000 0 0 0 2 1 1 0 1 0 0 1 0 1 0 0 0 0 0 1 0
26.000 1 0 0 0 0 1 1 1 1 1 1 1 0 1 0 1 0 0 1 1
27.000 0 1 3 0 0 1 0 0 2 0 1 2 1 0 0 0 1 0 0 0
28.000 0 1 0 1 0 2 0 0 0 2 4 0 0 4 0 0 2 0 2 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 3 2 2 1 2 0 0 5 1 2 2 0 1 0 1 1 1 1 1
31.000 2 1 2 2 2 2 4 3 0 1 2 2 1 1 1 1 2 3 1 2
32.000 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0
33.000 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0
34.000 2 1 2 1 0 2 1 1 0 1 0 1 2 2 1 4 1 1 0 1
35.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
36.000 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0
37.000 2 2 2 1 0 2 1 2 0 1 2 0 1 2 2 1 1 2 0 0
38.000 0 0 1 0 0 0 0 0 0 1 0 0 1 0 0 0 1 0 2 0
44.000 0 2 0 0 0 2 1 1 0 2 0 1 0 1 2 0 0 0 5 1
45.000 0 0 1 1 2 0 0 0 0 1 0 0 3 1 0 0 2 0 0 0
46.000 1 2 1 1 0 3 1 1 1 3 1 1 1 0 3 2 0 2 2 0
47.000 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 1
48.000 1 0 1 1 1 0 1 1 0 1 0 1 2 1 1 2 1 0 0 0
49.000 0 0 0 1 1 1 1 0 1 1 1 0 2 0 1 1 1 1 0 1
50.000 1 1 1 2 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1
51.000 1 0 1 1 1 1 1 2 0 2 1 0 0 0 0 0 1 0 0 1
52.000 2 1 3 1 2 3 1 2 3 2 3 3 1 1 2 1 5 1 1 1
53.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0
54.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
55.000 1 0 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 1 0
56.000 0 0 0 1 0 2 0 2 2 2 2 0 3 2 2 0 0 2 0 2
57.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
58.000 0 0 0 1 1 1 1 0 1 1 1 0 1 0 1 1 1 1 0 1
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 1 0 1 0 0 0 0 1 2 0 0 1 0 1 1 0 1 0 1
61.000 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
62.000 0 2 1 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 1
63.000 0 0 0 0 0 1 0 1 0 0 1 0 0 0 0 1 0 1 1 0
64.000 2 0 0 0 0 1 0 0 0 1 0 0 1 1 0 1 0 0 1 2
65.000 1 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0
66.000 0 0 1 1 0 0 0 1 1 0 0 1 0 0 0 1 0 2 0 0
67.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
68.000 3 0 1 0 1 0 0 1 0 1 0 0 2 1 1 0 1 0 1 1
69.000 0 0 0 1 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0
70.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
71.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
72.000 1 2 2 1 2 1 1 1 1 1 2 1 0 0 1 1 1 0 1 0
73.000 0 2 3 1 1 1 3 2 2 2 0 1 0 1 0 0 0 1 1 1
74.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
75.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
76.000 0 0 1 0 1 0 1 1 0 1 0 0 1 0 0 0 0 0 0 0
77.000 0 0 0 0 0 1 1 0 0 0 0 0 0 1 0 0 0 0 0 0
78.000 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 2 0 0 0
79.000 1 0 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0
80.000 0 0 0 0 0 0 2 0 0 1 1 0 0 0 0 1 0 0 0 0
81.000 0 0 0 1 0 0 3 1 1 0 1 0 0 0 0 1 0 1 1 0
#Reported_Model_Average 0.483 0.466 0.690 0.483 0.414 0.638 0.552 0.638 0.483 0.638 0.724 0.569 0.500 0.448 0.397 0.466 0.534 0.414 0.534 0.379
#Overall_Average_Reported 0.522
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1418:A 31 LYS O :A 50 VAL HA : -0.610: 74
: 1418:A 51 GLU 2HB :A 31 LYS 2HB : -0.414: 60
: 1418:A 3 HIS HE1 :A 1 MET SD : -0.580: 60
: 1418:A 1 MET SD :A 3 HIS CE1 : -0.480: 60
: 1418:A 34 LEU 2HD2 :A 64 LYS NZ : -0.553: 63
: 1418:A 34 LEU 1HD2 :A 37 GLU 1HB : -0.510: 63
: 1418:A 37 GLU 2HG :A 46 PHE CE2 : -0.505: 50
: 1418:A 68 LYS 2HG :A 48 MET 2HG : -0.445: 63
: 1418:A 68 LYS 2HG :A 64 LYS O : -0.411: 62
: 1418:A 68 LYS 2HD :A 65 LYS HA : -0.405: 61
: 1418:A 52 VAL CG2 :A 23 LEU 1HD2 : -0.498: 61
: 1418:A 52 VAL 1HG2 :A 23 LEU 1HD2 : -0.427: 61
: 1418:A 26 LYS 1HG :A 22 GLU O : -0.466: 32
: 1418:A 18 ASN 2HB :A 17 LYS O : -0.435: 51
: 1418:A 17 LYS 1HB :A 22 GLU 1HB : -0.414: 71
: 1418:A 19 PRO 1HB :A 72 ALA 3HB : -0.447: 62
: 1418:A 85 LEU O :A 85 LEU 2HD1 : -0.447: 52
: 1418:A 12 LEU C :A 19 PRO 2HD : -0.415: 42
: 1418:A 55 GLN 1HE2 :A 79 LEU 1HD2 : -0.420: 73
#sum2 ::13.40 clashscore : 1.49 clashscore B<40
#summary::1418 atoms:673 atoms B<40:160619 potential dots:10040.0 A^2:19 bumps:1 bumps B<40:380 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1418:A 11 MET N :A 11 MET SD : -0.620: 61
: 1418:A 13 THR 2HG2 :A 73 LEU CD2 : -0.470: 72
: 1418:A 11 MET 1HG :A 73 LEU 1HD1 : -0.416: 75
: 1418:A 31 LYS O :A 50 VAL HA : -0.583: 13
: 1418:A 37 GLU 2HG :A 46 PHE CE2 : -0.553: 73
: 1418:A 34 LEU 1HD2 :A 37 GLU 1HB : -0.541: 74
: 1418:A 60 ALA HA :A 46 PHE O : -0.514: 62
: 1418:A 72 ALA HA :A 23 LEU 2HD2 : -0.527: 23
: 1418:A 19 PRO 1HB :A 72 ALA 3HB : -0.496: 65
: 1418:A 52 VAL HA :A 30 LEU 2HD2 : -0.437: 50
: 1418:A 18 ASN 2HD2 :A 19 PRO 1HD : -0.430: 45
: 1418:A 30 LEU 1HD1 :A 27 ARG 1HB : -0.422: 64
: 1418:A 30 LEU CD1 :A 23 LEU HG : -0.421: 64
: 1418:A 44 LYS O :A 62 SER HA : -0.502: 72
: 1418:A 62 SER O :A 44 LYS 2HE : -0.443: 62
: 1418:A 82 ASP 2HB :A 14 LYS 1HG : -0.463: 70
: 1418:A 24 ASN O :A 28 ARG 2HD : -0.435: 54
: 1418:A 85 LEU N :A 85 LEU 2HD1 : -0.425: 73
#sum2 ::12.69 clashscore : 2.91 clashscore B<40
#summary::1418 atoms:687 atoms B<40:160600 potential dots:10040.0 A^2:18 bumps:2 bumps B<40:393 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1418:A 23 LEU 1HD2 :A 52 VAL 1HG2 : -0.675: 45
: 1418:A 52 VAL HA :A 30 LEU 2HD2 : -0.665: 50
: 1418:A 30 LEU 1HD2 :A 27 ARG 2HB : -0.583: 50
: 1418:A 13 THR 2HG2 :A 73 LEU 1HD2 : -0.531: 71
: 1418:A 72 ALA HA :A 23 LEU 2HD2 : -0.506: 12
: 1418:A 76 LEU 2HD1 :A 73 LEU 3HD2 : -0.481: 74
: 1418:A 19 PRO 2HB :A 73 LEU HG : -0.475: 75
: 1418:A 23 LEU 1HD2 :A 52 VAL CG2 : -0.465: 45
: 1418:A 19 PRO 1HB :A 72 ALA 3HB : -0.454: 75
: 1418:A 27 ARG 1HH1 :A 27 ARG 2HD : -0.405: 50
: 1418:A 31 LYS 2HB :A 51 GLU 2HB : -0.649: 33
: 1418:A 31 LYS O :A 50 VAL HA : -0.621: 72
: 1418:A 68 LYS 2HG :A 48 MET 2HG : -0.575: 53
: 1418:A 24 ASN N :A 24 ASN 2HD2 : -0.557: 22
: 1418:A 24 ASN 1HD2 :A 32 TYR HE1 : -0.457: 61
: 1418:A 45 ARG 2HB :A 38 THR HB : -0.554: 71
: 1418:A 66 VAL HB :A 61 GLY O : -0.531: 41
: 1418:A 17 LYS 2HB :A 17 LYS NZ : -0.514: 54
: 1418:A 17 LYS O :A 18 ASN 2HB : -0.481: 43
: 1418:A 22 GLU 1HB :A 17 LYS 1HB : -0.437: 31
: 1418:A 17 LYS 2HB :A 17 LYS 2HZ : -0.429: 54
: 1418:A 34 LEU 1HD2 :A 37 GLU 2HG : -0.467: 71
: 1418:A 37 GLU CG :A 34 LEU 1HD2 : -0.444: 71
: 1418:A 1 MET SD :A 1 MET N : -0.447: 65
: 1418:A 62 SER O :A 46 PHE HD1 : -0.410: 22
#sum2 ::17.63 clashscore : 6.50 clashscore B<40
#summary::1418 atoms:769 atoms B<40:160563 potential dots:10040.0 A^2:25 bumps:5 bumps B<40:371.8 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1418:A 51 GLU 2HB :A 31 LYS 2HB : -0.623: 74
: 1418:A 31 LYS O :A 50 VAL HA : -0.466: 11
: 1418:A 56 LYS HA :A 50 VAL O : -0.402: 52
: 1418:A 73 LEU 1HD2 :A 13 THR HB : -0.553: 53
: 1418:A 52 VAL HA :A 30 LEU 2HD2 : -0.545: 52
: 1418:A 30 LEU CD1 :A 23 LEU HG : -0.409: 22
: 1418:A 72 ALA HA :A 23 LEU 2HD2 : -0.406: 51
: 1418:A 60 ALA HA :A 46 PHE O : -0.537: 51
: 1418:A 12 LEU 3HD1 :A 16 GLY 1HA : -0.532: 34
: 1418:A 21 MET O :A 25 GLU 2HG : -0.525: 64
: 1418:A 28 ARG NH1 :A 25 GLU HA : -0.440: 55
: 1418:A 45 ARG O :A 37 GLU HA : -0.512: 63
: 1418:A 17 LYS 2HB :A 17 LYS NZ : -0.449: 34
: 1418:A 69 ALA 3HB :A 66 VAL O : -0.441: 62
: 1418:A 85 LEU N :A 85 LEU 2HD1 : -0.431: 66
: 1418:A 58 GLN 1HG :A 49 GLU 1HB : -0.421: 63
: 1418:A 48 MET SD :A 34 LEU CD1 : -0.408: 16
: 1418:A 81 PRO O :A 82 ASP 2HB : -0.405: 64
#sum2 ::12.69 clashscore : 7.26 clashscore B<40
#summary::1418 atoms:689 atoms B<40:160595 potential dots:10040.0 A^2:18 bumps:5 bumps B<40:396.2 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1418:A 51 GLU 2HB :A 31 LYS 2HB : -0.797: 12
: 1418:A 31 LYS O :A 50 VAL HA : -0.577: 62
: 1418:A 52 VAL 1HG2 :A 23 LEU 1HD2 : -0.592: 63
: 1418:A 72 ALA HA :A 23 LEU 2HD2 : -0.508: 62
: 1418:A 52 VAL CG2 :A 23 LEU 1HD2 : -0.494: 63
: 1418:A 19 PRO 1HB :A 72 ALA 3HB : -0.402: 63
: 1418:A 14 LYS 1HE :A 14 LYS HA : -0.585: 43
: 1418:A 68 LYS 2HG :A 48 MET 2HG : -0.559: 33
: 1418:A 86 ALA 1HB :A 89 ALA 3HB : -0.555: 5
: 1418:A 86 ALA CB :A 89 ALA 3HB : -0.464: 5
: 1418:A 12 LEU 3HD1 :A 16 GLY 1HA : -0.541: 73
: 1418:A 25 GLU 1HG :A 21 MET O : -0.540: 52
: 1418:A 58 GLN 1HG :A 49 GLU 1HB : -0.514: 72
: 1418:A 30 LEU 2HD1 :A 24 ASN OD1 : -0.485: 74
: 1418:A 76 LEU 2HD1 :A 73 LEU 3HD2 : -0.467: 65
: 1418:A 85 LEU 2HD1 :A 85 LEU H : -0.415: 63
: 1418:A 45 ARG 1HH1 :A 45 ARG 2HD : -0.403: 52
: 1418:A 91 LYS NZ :A 91 LYS 1HB : -0.402: 73
#sum2 ::12.69 clashscore : 5.87 clashscore B<40
#summary::1418 atoms:682 atoms B<40:160600 potential dots:10040.0 A^2:18 bumps:4 bumps B<40:370 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1418:A 23 LEU 1HD2 :A 52 VAL 1HG2 : -0.784: 74
: 1418:A 23 LEU 1HD1 :A 52 VAL 1HG1 : -0.593: 24
: 1418:A 30 LEU 1HD2 :A 27 ARG CB : -0.469: 21
: 1418:A 52 VAL HA :A 30 LEU 2HD2 : -0.437: 13
: 1418:A 39 GLY 2HA :A 44 LYS 1HD : -0.681: 41
: 1418:A 34 LEU 1HD2 :A 37 GLU 1HB : -0.550: 65
: 1418:A 64 LYS 1HE :A 34 LEU 2HD2 : -0.479: 24
: 1418:A 63 ASN HA :A 46 PHE CD1 : -0.435: 23
: 1418:A 37 GLU 2HG :A 46 PHE CE2 : -0.427: 54
: 1418:A 46 PHE HE1 :A 44 LYS 2HB : -0.405: 45
: 1418:A 31 LYS 2HB :A 51 GLU 2HB : -0.655: 21
: 1418:A 31 LYS O :A 50 VAL HA : -0.601: 32
: 1418:A 14 LYS H :A 14 LYS 1HD : -0.555: 74
: 1418:A 85 LEU 2HD1 :A 85 LEU N : -0.499: 71
: 1418:A 87 LEU N :A 87 LEU 2HD1 : -0.477: 31
: 1418:A 28 ARG 1HD :A 28 ARG N : -0.475: 41
: 1418:A 56 LYS 1HD :A 56 LYS N : -0.474: 61
: 1418:A 22 GLU O :A 26 LYS 1HG : -0.463: 72
: 1418:A 19 PRO 1HB :A 72 ALA 3HB : -0.452: 61
: 1418:A 16 GLY 1HA :A 12 LEU 2HB : -0.436: 11
: 1418:A 58 GLN 1HG :A 49 GLU 1HB : -0.424: 35
: 1418:A 77 GLU 1HG :A 73 LEU O : -0.421: 75
: 1418:A 21 MET O :A 25 GLU 2HG : -0.411: 33
#sum2 ::16.22 clashscore : 15.43 clashscore B<40
#summary::1418 atoms:713 atoms B<40:160633 potential dots:10040.0 A^2:23 bumps:11 bumps B<40:351 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1418:A 76 LEU 2HD1 :A 73 LEU 3HD2 : -0.616: 33
: 1418:A 17 LYS 2HG :A 14 LYS 1HB : -0.582: 60
: 1418:A 17 LYS HA :A 17 LYS 1HE : -0.562: 50
: 1418:A 14 LYS H :A 13 THR 3HG2 : -0.509: 73
: 1418:A 13 THR HB :A 73 LEU 1HD2 : -0.495: 51
: 1418:A 17 LYS HA :A 17 LYS CE : -0.445: 50
: 1418:A 77 GLU 2HG :A 73 LEU O : -0.422: 61
: 1418:A 31 LYS 2HB :A 51 GLU 2HB : -0.555: 34
: 1418:A 31 LYS O :A 50 VAL HA : -0.546: 75
: 1418:A 31 LYS 1HB :A 31 LYS NZ : -0.456: 45
: 1418:A 58 GLN 1HG :A 49 GLU 1HB : -0.531: 45
: 1418:A 39 GLY 2HA :A 44 LYS 1HD : -0.519: 73
: 1418:A 91 LYS 2HE :A 91 LYS HA : -0.503: 54
: 1418:A 88 ASP HA :A 91 LYS 1HB : -0.438: 55
: 1418:A 36 SER 1HB :A 47 VAL HB : -0.481: 53
: 1418:A 10 HIS HE1 :A 12 LEU 1HD2 : -0.478: 24
: 1418:A 72 ALA HA :A 23 LEU 2HD2 : -0.475: 51
: 1418:A 52 VAL CG2 :A 23 LEU 1HD2 : -0.462: 50
: 1418:A 80 PHE N :A 81 PRO 2HD : -0.449: 75
: 1418:A 80 PHE N :A 81 PRO CD : -0.423: 75
: 1418:A 81 PRO C :A 83 THR H : -0.411: 51
: 1418:A 22 GLU O :A 26 LYS 1HG : -0.432: 55
: 1418:A 46 PHE CE2 :A 37 GLU 1HG : -0.413: 62
: 1418:A 34 LEU CD1 :A 48 MET SD : -0.404: 63
: 1418:A 18 ASN 2HB :A 21 MET 2HE : -0.401: 35
#sum2 ::17.63 clashscore : 5.23 clashscore B<40
#summary::1418 atoms:765 atoms B<40:160685 potential dots:10040.0 A^2:25 bumps:4 bumps B<40:392.4 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1418:A 31 LYS O :A 50 VAL HA : -0.649: 51
: 1418:A 31 LYS 2HB :A 51 GLU 2HB : -0.445: 34
: 1418:A 31 LYS 2HB :A 51 GLU CB : -0.432: 34
: 1418:A 16 GLY 1HA :A 12 LEU 2HB : -0.581: 75
: 1418:A 16 GLY O :A 12 LEU 2HD2 : -0.433: 44
: 1418:A 21 MET 1HB :A 17 LYS O : -0.578: 53
: 1418:A 21 MET O :A 25 GLU 2HG : -0.478: 51
: 1418:A 23 LEU 1HD2 :A 52 VAL 1HG2 : -0.575: 61
: 1418:A 23 LEU 1HD2 :A 52 VAL CG2 : -0.431: 61
: 1418:A 34 LEU 1HD2 :A 37 GLU 1HB : -0.543: 74
: 1418:A 37 GLU 2HG :A 46 PHE CE2 : -0.489: 73
: 1418:A 19 PRO 1HB :A 72 ALA 3HB : -0.522: 24
: 1418:A 19 PRO 2HB :A 73 LEU HG : -0.522: 61
: 1418:A 76 LEU 2HD1 :A 73 LEU 3HD2 : -0.494: 55
: 1418:A 19 PRO HA :A 13 THR CG2 : -0.407: 64
: 1418:A 22 GLU O :A 26 LYS 1HG : -0.504: 72
: 1418:A 66 VAL 3HG2 :A 63 ASN 1HD2 : -0.486: 43
: 1418:A 85 LEU 2HD1 :A 85 LEU N : -0.465: 63
: 1418:A 14 LYS 1HE :A 14 LYS HA : -0.452: 62
: 1418:A 56 LYS 1HD :A 56 LYS N : -0.429: 24
: 1418:A 81 PRO C :A 83 THR H : -0.410: 54
: 1418:A 79 LEU 1HD2 :A 55 GLN 1HE2 : -0.410: 51
: 1418:A 68 LYS 2HG :A 48 MET 2HG : -0.406: 31
: 1418:A 62 SER HA :A 44 LYS O : -0.401: 62
#sum2 ::16.93 clashscore : 6.87 clashscore B<40
#summary::1418 atoms:728 atoms B<40:160698 potential dots:10040.0 A^2:24 bumps:5 bumps B<40:325.2 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1418:A 91 LYS 2HD :A 91 LYS H : -0.760: 73
: 1418:A 91 LYS 2HD :A 91 LYS N : -0.475: 73
: 1418:A 52 VAL HA :A 30 LEU 2HD2 : -0.687: 52
: 1418:A 30 LEU 1HD2 :A 27 ARG 2HB : -0.507: 41
: 1418:A 30 LEU 3HD1 :A 52 VAL 2HG2 : -0.487: 34
: 1418:A 23 LEU HG :A 30 LEU CD1 : -0.484: 34
: 1418:A 30 LEU 1HD1 :A 27 ARG 1HB : -0.469: 41
: 1418:A 23 LEU 1HD2 :A 52 VAL 1HG2 : -0.413: 15
: 1418:A 58 GLN 1HG :A 49 GLU 1HB : -0.539: 44
: 1418:A 87 LEU 2HD1 :A 81 PRO 2HB : -0.523: 52
: 1418:A 13 THR O :A 14 LYS 2HB : -0.513: 70
: 1418:A 19 PRO 1HB :A 72 ALA 3HB : -0.473: 72
: 1418:A 15 HIS H :A 13 THR C : -0.468: 54
: 1418:A 13 THR 2HG2 :A 73 LEU CD2 : -0.443: 13
: 1418:A 13 THR 3HG2 :A 19 PRO 2HD : -0.441: 25
: 1418:A 13 THR 2HG2 :A 73 LEU 1HD2 : -0.430: 13
: 1418:A 12 LEU 3HD1 :A 16 GLY 1HA : -0.509: 41
: 1418:A 22 GLU O :A 26 LYS 1HG : -0.502: 60
: 1418:A 60 ALA HA :A 46 PHE O : -0.466: 72
: 1418:A 56 LYS 1HD :A 56 LYS N : -0.462: 61
: 1418:A 69 ALA 3HB :A 66 VAL O : -0.431: 33
: 1418:A 11 MET C :A 11 MET SD : -0.406: 74
#sum2 ::15.51 clashscore : 10.10 clashscore B<40
#summary::1418 atoms:693 atoms B<40:160655 potential dots:10040.0 A^2:22 bumps:7 bumps B<40:381.2 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1418:A 39 GLY 2HA :A 44 LYS 2HD : -0.641: 41
: 1418:A 47 VAL 2HG2 :A 60 ALA 2HB : -0.511: 74
: 1418:A 37 GLU 2HG :A 46 PHE CE2 : -0.468: 23
: 1418:A 44 LYS 1HD :A 46 PHE HE1 : -0.416: 41
: 1418:A 60 ALA HA :A 46 PHE O : -0.413: 13
: 1418:A 21 MET 1HB :A 17 LYS O : -0.579: 33
: 1418:A 14 LYS 1HE :A 14 LYS HA : -0.560: 71
: 1418:A 14 LYS 1HE :A 14 LYS CA : -0.407: 71
: 1418:A 45 ARG 2HB :A 38 THR HB : -0.546: 44
: 1418:A 31 LYS 2HB :A 51 GLU 2HB : -0.522: 21
: 1418:A 51 GLU O :A 30 LEU HA : -0.466: 62
: 1418:A 13 THR HB :A 73 LEU 1HD2 : -0.521: 60
: 1418:A 76 LEU 2HD1 :A 73 LEU 3HD2 : -0.475: 63
: 1418:A 87 LEU N :A 87 LEU 2HD2 : -0.502: 12
: 1418:A 48 MET SD :A 34 LEU 3HD1 : -0.493: 43
: 1418:A 72 ALA HA :A 23 LEU 2HD2 : -0.488: 21
: 1418:A 52 VAL CG2 :A 23 LEU 1HD2 : -0.479: 46
: 1418:A 52 VAL 2HG2 :A 23 LEU 1HD2 : -0.457: 46
: 1418:A 12 LEU 3HD1 :A 16 GLY 1HA : -0.462: 73
: 1418:A 58 GLN 1HG :A 49 GLU 1HB : -0.439: 13
: 1418:A 64 LYS O :A 68 LYS 2HG : -0.432: 61
: 1418:A 26 LYS 2HB :A 80 PHE CE2 : -0.430: 36
: 1418:A 11 MET C :A 11 MET SD : -0.425: 42
: 1418:A 85 LEU 2HD1 :A 85 LEU N : -0.424: 40
: 1418:A 1 MET SD :A 1 MET N : -0.412: 22
: 1418:A 56 LYS 1HD :A 56 LYS N : -0.411: 71
: 1418:A 28 ARG 2HD :A 28 ARG H : -0.407: 63
#sum2 ::19.04 clashscore : 12.47 clashscore B<40
#summary::1418 atoms:722 atoms B<40:160799 potential dots:10050.0 A^2:27 bumps:9 bumps B<40:365.2 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1418:A 31 LYS 2HB :A 51 GLU 2HB : -0.741: 75
: 1418:A 31 LYS O :A 50 VAL HA : -0.544: 62
: 1418:A 23 LEU 1HD2 :A 52 VAL 1HG2 : -0.701: 60
: 1418:A 52 VAL CG2 :A 23 LEU 1HD2 : -0.500: 60
: 1418:A 72 ALA HA :A 23 LEU 2HD2 : -0.471: 51
: 1418:A 23 LEU HG :A 30 LEU 1HD1 : -0.469: 51
: 1418:A 23 LEU 1HD1 :A 52 VAL 1HG1 : -0.463: 71
: 1418:A 23 LEU HG :A 30 LEU CD1 : -0.436: 51
: 1418:A 18 ASN 2HD2 :A 19 PRO 1HD : -0.423: 72
: 1418:A 19 PRO 1HD :A 18 ASN HA : -0.406: 72
: 1418:A 19 PRO 1HB :A 72 ALA 3HB : -0.400: 44
: 1418:A 22 GLU O :A 26 LYS 1HG : -0.589: 53
: 1418:A 58 GLN 1HG :A 49 GLU 1HB : -0.522: 64
: 1418:A 65 LYS 1HD :A 65 LYS N : -0.476: 71
: 1418:A 28 ARG H :A 28 ARG 2HD : -0.470: 50
: 1418:A 88 ASP 2HB :A 78 LYS NZ : -0.470: 74
: 1418:A 28 ARG H :A 28 ARG CD : -0.411: 50
: 1418:A 37 GLU 2HG :A 37 GLU O : -0.469: 52
: 1418:A 84 PRO 1HD :A 83 THR HB : -0.463: 74
: 1418:A 81 PRO C :A 83 THR H : -0.449: 64
: 1418:A 14 LYS O :A 15 HIS 1HB : -0.453: 60
: 1418:A 14 LYS N :A 14 LYS 2HD : -0.401: 75
: 1418:A 63 ASN HA :A 46 PHE CD1 : -0.447: 34
: 1418:A 56 LYS 1HD :A 56 LYS N : -0.436: 14
: 1418:A 21 MET O :A 25 GLU 2HG : -0.436: 62
: 1418:A 80 PHE HZ :A 27 ARG 1HG : -0.432: 64
#sum2 ::18.34 clashscore : 2.98 clashscore B<40
#summary::1418 atoms:671 atoms B<40:160846 potential dots:10050.0 A^2:26 bumps:2 bumps B<40:378.8 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1418:A 52 VAL HA :A 30 LEU 2HD2 : -0.673: 43
: 1418:A 52 VAL 1HG2 :A 23 LEU 1HD2 : -0.504: 34
: 1418:A 30 LEU CD1 :A 23 LEU HG : -0.412: 52
: 1418:A 23 LEU 1HD2 :A 52 VAL CG2 : -0.401: 34
: 1418:A 19 PRO 2HD :A 13 THR 3HG2 : -0.544: 24
: 1418:A 19 PRO 1HB :A 72 ALA 3HB : -0.533: 34
: 1418:A 73 LEU 1HD2 :A 13 THR 2HG2 : -0.512: 33
: 1418:A 13 THR 1HG2 :A 19 PRO HA : -0.465: 62
: 1418:A 21 MET 1HB :A 17 LYS O : -0.536: 72
: 1418:A 26 LYS 1HG :A 22 GLU O : -0.491: 65
: 1418:A 24 ASN 1HB :A 20 VAL O : -0.483: 21
: 1418:A 17 LYS 1HB :A 22 GLU 1HB : -0.421: 41
: 1418:A 21 MET O :A 24 ASN 2HB : -0.409: 21
: 1418:A 31 LYS O :A 50 VAL HA : -0.493: 72
: 1418:A 46 PHE CE2 :A 44 LYS 2HB : -0.493: 41
: 1418:A 33 GLU OE1 :A 31 LYS NZ : -0.400: 61
: 1418:A 69 ALA 3HB :A 66 VAL O : -0.470: 42
: 1418:A 85 LEU N :A 85 LEU 2HD1 : -0.453: 74
: 1418:A 34 LEU 3HD1 :A 48 MET SD : -0.427: 71
: 1418:A 27 ARG 2HD :A 27 ARG HA : -0.401: 34
#sum2 ::14.10 clashscore : 10.81 clashscore B<40
#summary::1418 atoms:740 atoms B<40:160583 potential dots:10040.0 A^2:20 bumps:8 bumps B<40:351.4 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1418:A 45 ARG 2HB :A 38 THR HB : -0.585: 62
: 1418:A 45 ARG 1HH1 :A 45 ARG 1HD : -0.426: 62
: 1418:A 68 LYS 2HG :A 48 MET 2HG : -0.582: 72
: 1418:A 34 LEU 1HD2 :A 37 GLU 1HB : -0.576: 23
: 1418:A 34 LEU 3HD1 :A 48 MET SD : -0.485: 24
: 1418:A 68 LYS 2HG :A 64 LYS O : -0.430: 15
: 1418:A 12 LEU HA :A 19 PRO 2HD : -0.575: 64
: 1418:A 13 THR 2HG2 :A 76 LEU 3HD1 : -0.529: 31
: 1418:A 19 PRO HA :A 13 THR CG2 : -0.514: 13
: 1418:A 12 LEU 2HB :A 17 LYS O : -0.420: 35
: 1418:A 58 GLN 1HG :A 49 GLU 1HB : -0.560: 43
: 1418:A 56 LYS 1HD :A 56 LYS N : -0.410: 65
: 1418:A 49 GLU CD :A 56 LYS 2HB : -0.404: 32
: 1418:A 31 LYS O :A 50 VAL HA : -0.499: 43
: 1418:A 52 VAL 3HG1 :A 27 ARG 2HG : -0.478: 60
: 1418:A 60 ALA HA :A 46 PHE O : -0.473: 24
: 1418:A 21 MET O :A 25 GLU 2HG : -0.462: 74
#sum2 ::11.99 clashscore : 11.78 clashscore B<40
#summary::1418 atoms:679 atoms B<40:160382 potential dots:10020.0 A^2:17 bumps:8 bumps B<40:384.1 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1418:A 31 LYS O :A 50 VAL HA : -0.609: 54
: 1418:A 52 VAL 2HG2 :A 30 LEU 2HD2 : -0.582: 71
: 1418:A 10 HIS CE1 :A 12 LEU 1HD2 : -0.550: 16
: 1418:A 12 LEU 3HD1 :A 16 GLY 1HA : -0.548: 74
: 1418:A 64 LYS 1HE :A 34 LEU 3HD1 : -0.538: 43
: 1418:A 45 ARG O :A 37 GLU HA : -0.537: 62
: 1418:A 37 GLU 1HG :A 34 LEU 1HD2 : -0.481: 53
: 1418:A 73 LEU O :A 77 GLU 1HG : -0.537: 71
: 1418:A 26 LYS 1HG :A 22 GLU O : -0.526: 40
: 1418:A 28 ARG H :A 28 ARG 2HD : -0.492: 74
: 1418:A 28 ARG 2HD :A 28 ARG N : -0.418: 74
: 1418:A 44 LYS O :A 62 SER HA : -0.480: 51
: 1418:A 56 LYS 1HD :A 56 LYS N : -0.460: 72
: 1418:A 1 MET SD :A 1 MET C : -0.458: 54
: 1418:A 91 LYS NZ :A 91 LYS 1HB : -0.438: 63
: 1418:A 68 LYS 2HG :A 48 MET 2HG : -0.437: 40
: 1418:A 14 LYS 2HB :A 17 LYS 1HB : -0.424: 61
: 1418:A 14 LYS N :A 13 THR 3HG2 : -0.419: 72
: 1418:A 84 PRO 2HD :A 83 THR HA : -0.416: 62
: 1418:A 79 LEU 1HD2 :A 55 GLN 1HE2 : -0.410: 23
#sum2 ::14.10 clashscore : 2.83 clashscore B<40
#summary::1418 atoms:707 atoms B<40:160597 potential dots:10040.0 A^2:20 bumps:2 bumps B<40:378.2 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1418:A 44 LYS 1HD :A 39 GLY 2HA : -0.664: 60
: 1418:A 60 ALA HA :A 46 PHE O : -0.494: 43
: 1418:A 34 LEU 1HD2 :A 37 GLU 1HB : -0.491: 34
: 1418:A 37 GLU 2HG :A 46 PHE CE2 : -0.468: 25
: 1418:A 46 PHE CE1 :A 44 LYS 2HB : -0.439: 74
: 1418:A 31 LYS O :A 50 VAL HA : -0.540: 44
: 1418:A 91 LYS 2HB :A 91 LYS NZ : -0.519: 12
: 1418:A 91 LYS C :A 91 LYS 1HD : -0.445: 64
: 1418:A 17 LYS 1HB :A 13 THR OG1 : -0.512: 42
: 1418:A 19 PRO 1HB :A 72 ALA 3HB : -0.500: 63
: 1418:A 18 ASN H :A 12 LEU 2HB : -0.483: 55
: 1418:A 12 LEU 2HD1 :A 12 LEU N : -0.467: 13
: 1418:A 68 LYS 2HG :A 48 MET 2HG : -0.451: 40
: 1418:A 56 LYS 1HD :A 56 LYS N : -0.441: 43
: 1418:A 23 LEU 1HD2 :A 52 VAL 2HG2 : -0.428: 63
: 1418:A 52 VAL CG2 :A 23 LEU 1HD2 : -0.409: 63
: 1418:A 58 GLN 1HG :A 49 GLU 1HB : -0.408: 21
#sum2 ::11.99 clashscore : 6.93 clashscore B<40
#summary::1418 atoms:722 atoms B<40:160595 potential dots:10040.0 A^2:17 bumps:5 bumps B<40:369.5 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1418:A 11 MET SD :A 66 VAL 3HG1 : -0.689: 22
: 1418:A 34 LEU 3HD1 :A 48 MET SD : -0.649: 35
: 1418:A 34 LEU 1HD2 :A 37 GLU 2HB : -0.554: 75
: 1418:A 34 LEU 2HD2 :A 64 LYS 1HE : -0.506: 75
: 1418:A 48 MET SD :A 34 LEU CD1 : -0.422: 35
: 1418:A 31 LYS O :A 50 VAL HA : -0.598: 52
: 1418:A 52 VAL 2HG2 :A 30 LEU 2HD2 : -0.552: 73
: 1418:A 16 GLY 1HA :A 12 LEU 2HB : -0.551: 55
: 1418:A 18 ASN HA :A 12 LEU HA : -0.428: 64
: 1418:A 58 GLN 1HG :A 49 GLU 1HB : -0.532: 61
: 1418:A 26 LYS 1HG :A 22 GLU O : -0.526: 64
: 1418:A 19 PRO 1HB :A 72 ALA 3HB : -0.508: 52
: 1418:A 40 GLY 2HA :A 43 ASP 1HB : -0.506: 41
: 1418:A 87 LEU 1HD2 :A 84 PRO 1HB : -0.491: 42
: 1418:A 85 LEU O :A 85 LEU 2HD1 : -0.467: 63
: 1418:A 7 HIS O :A 8 HIS 1HB : -0.447: 51
: 1418:A 24 ASN 2HD2 :A 24 ASN N : -0.436: 34
: 1418:A 60 ALA HA :A 46 PHE O : -0.411: 74
: 1418:A 46 PHE CD1 :A 63 ASN HA : -0.405: 41
: 1418:A 81 PRO 2HD :A 80 PHE N : -0.403: 62
#sum2 ::14.10 clashscore : 5.79 clashscore B<40
#summary::1418 atoms:691 atoms B<40:160476 potential dots:10030.0 A^2:20 bumps:4 bumps B<40:358.9 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1418:A 51 GLU 2HB :A 31 LYS 2HB : -0.730: 54
: 1418:A 31 LYS O :A 50 VAL HA : -0.672: 72
: 1418:A 52 VAL 1HG2 :A 23 LEU 1HD2 : -0.616: 35
: 1418:A 52 VAL 1HG1 :A 23 LEU 1HD1 : -0.474: 14
: 1418:A 52 VAL CG2 :A 23 LEU 1HD2 : -0.460: 35
: 1418:A 52 VAL 2HG2 :A 30 LEU 2HD2 : -0.431: 22
: 1418:A 52 VAL CG1 :A 27 ARG 2HG : -0.402: 54
: 1418:A 85 LEU 3HD1 :A 87 LEU HG : -0.594: 74
: 1418:A 58 GLN 1HG :A 49 GLU 1HB : -0.492: 74
: 1418:A 28 ARG N :A 28 ARG 1HD : -0.487: 74
: 1418:A 10 HIS 1HB :A 12 LEU HG : -0.481: 40
: 1418:A 19 PRO 1HB :A 72 ALA 3HB : -0.444: 53
: 1418:A 12 LEU HA :A 19 PRO 2HD : -0.442: 53
: 1418:A 78 LYS 2HD :A 78 LYS C : -0.452: 33
: 1418:A 38 THR 2HG2 :A 45 ARG 2HB : -0.450: 34
: 1418:A 45 ARG O :A 37 GLU HA : -0.425: 34
: 1418:A 34 LEU 3HD1 :A 48 MET SD : -0.442: 61
: 1418:A 32 TYR CD2 :A 68 LYS 2HE : -0.438: 72
: 1418:A 11 MET SD :A 11 MET C : -0.418: 12
#sum2 ::13.40 clashscore : 10.77 clashscore B<40
#summary::1418 atoms:743 atoms B<40:160674 potential dots:10040.0 A^2:19 bumps:8 bumps B<40:397 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1418:A 11 MET SD :A 66 VAL 3HG1 : -0.774: 60
: 1418:A 63 ASN H :A 66 VAL HB : -0.429: 30
: 1418:A 52 VAL 1HG2 :A 23 LEU 1HD2 : -0.660: 71
: 1418:A 23 LEU HG :A 30 LEU 1HD1 : -0.523: 75
: 1418:A 60 ALA HA :A 46 PHE O : -0.642: 21
: 1418:A 34 LEU 1HD2 :A 37 GLU 1HB : -0.494: 54
: 1418:A 37 GLU 2HG :A 46 PHE CE2 : -0.473: 44
: 1418:A 58 GLN 1HG :A 49 GLU 1HB : -0.616: 63
: 1418:A 73 LEU 1HD2 :A 13 THR HB : -0.547: 62
: 1418:A 31 LYS O :A 50 VAL HA : -0.547: 44
: 1418:A 31 LYS NZ :A 31 LYS 1HB : -0.477: 42
: 1418:A 13 THR 3HG2 :A 14 LYS H : -0.475: 24
: 1418:A 13 THR 2HG2 :A 19 PRO 2HD : -0.412: 41
: 1418:A 85 LEU N :A 85 LEU 2HD1 : -0.487: 72
: 1418:A 87 LEU 2HD1 :A 87 LEU N : -0.475: 34
: 1418:A 1 MET SD :A 1 MET N : -0.445: 72
: 1418:A 56 LYS 1HD :A 56 LYS N : -0.430: 71
: 1418:A 83 THR 3HG2 :A 81 PRO 1HB : -0.410: 73
#sum2 ::12.69 clashscore : 5.75 clashscore B<40
#summary::1418 atoms:696 atoms B<40:160555 potential dots:10030.0 A^2:18 bumps:4 bumps B<40:377 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1418:A 23 LEU 1HD2 :A 52 VAL 1HG2 : -0.691: 63
: 1418:A 72 ALA HA :A 23 LEU 2HD2 : -0.463: 65
: 1418:A 23 LEU HG :A 30 LEU CD1 : -0.452: 15
: 1418:A 13 THR HB :A 73 LEU 1HD2 : -0.573: 54
: 1418:A 21 MET 1HB :A 17 LYS O : -0.573: 74
: 1418:A 18 ASN 1HB :A 17 LYS O : -0.509: 74
: 1418:A 21 MET O :A 25 GLU 2HG : -0.455: 72
: 1418:A 22 GLU O :A 26 LYS 1HG : -0.512: 74
: 1418:A 50 VAL HA :A 31 LYS O : -0.509: 43
: 1418:A 28 ARG 1HD :A 28 ARG N : -0.471: 44
: 1418:A 44 LYS 1HB :A 44 LYS NZ : -0.469: 53
: 1418:A 63 ASN HA :A 46 PHE CD1 : -0.445: 61
: 1418:A 44 LYS 2HB :A 46 PHE CE1 : -0.441: 53
: 1418:A 44 LYS HA :A 38 THR OG1 : -0.415: 71
: 1418:A 38 THR O :A 44 LYS 2HG : -0.410: 45
: 1418:A 87 LEU N :A 87 LEU 2HD1 : -0.446: 64
: 1418:A 11 MET SD :A 11 MET N : -0.436: 45
: 1418:A 64 LYS O :A 68 LYS 2HG : -0.433: 44
: 1418:A 53 ASP 2HB :A 55 GLN 2HE2 : -0.431: 52
: 1418:A 83 THR 3HG2 :A 81 PRO 1HB : -0.413: 52
#sum2 ::14.10 clashscore : 1.45 clashscore B<40
#summary::1418 atoms:692 atoms B<40:160632 potential dots:10040.0 A^2:20 bumps:1 bumps B<40:365.5 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1418:A 91 LYS 2HD :A 91 LYS H : -0.780: 31
: 1418:A 91 LYS H :A 91 LYS CD : -0.450: 31
: 1418:A 91 LYS 1HG :A 91 LYS O : -0.438: 71
: 1418:A 73 LEU 1HD2 :A 13 THR HB : -0.649: 24
: 1418:A 14 LYS N :A 13 THR 3HG2 : -0.456: 43
: 1418:A 13 THR 3HG2 :A 14 LYS H : -0.452: 43
: 1418:A 58 GLN 1HG :A 49 GLU 1HB : -0.580: 42
: 1418:A 21 MET 1HB :A 17 LYS O : -0.553: 50
: 1418:A 26 LYS 1HG :A 22 GLU O : -0.535: 53
: 1418:A 34 LEU 2HD2 :A 64 LYS 1HE : -0.494: 54
: 1418:A 68 LYS 2HG :A 64 LYS O : -0.423: 54
: 1418:A 31 LYS O :A 50 VAL HA : -0.464: 54
: 1418:A 51 GLU 2HB :A 31 LYS 2HB : -0.437: 63
: 1418:A 47 VAL 2HG2 :A 60 ALA 2HB : -0.462: 55
: 1418:A 85 LEU O :A 85 LEU 2HD1 : -0.451: 44
: 1418:A 52 VAL 2HG2 :A 30 LEU 2HD2 : -0.434: 13
: 1418:A 56 LYS N :A 56 LYS 1HD : -0.402: 14
: 1418:A 44 LYS O :A 62 SER HA : -0.401: 73
#sum2 ::12.69 clashscore : 6.90 clashscore B<40
#summary::1418 atoms:725 atoms B<40:160711 potential dots:10040.0 A^2:18 bumps:5 bumps B<40:373.9 score
Output from PDB validation software
Summary from PDB validation
May. 10, 09:11:55 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 1HD2 LEU 23 - A HH TYR 32 2 Dist = 1.48
A 1HD2 ASN 24 - A HE1 TYR 32 3 Dist = 1.54
A 2HD2 LEU 23 - A HH TYR 32 1 Dist = 1.54
A 2HB LYS 31 - A 2HB GLU 51 5 Dist = 1.55
A 1HD2 LEU 23 - A HH TYR 32 15 Dist = 1.56
A 2HD2 LEU 23 - A 1HG2 VAL 52 6 Dist = 1.56
A 1HD2 LEU 23 - A HH TYR 32 16 Dist = 1.57
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 0.009 Angstroms
All covalent bonds lie within a 6.0*RMSD range about the
standard dictionary values.
*** Covalent Angle Values:
The RMS deviation for covalent angles relative to the standard
dictionary is 0.6 degrees.
The following table contains a list of the covalent bond angles
greater than 6.0*RMSD.
Deviation Residue Chain Sequence Model AT1 - AT2 - AT3 Bond Dictionary
Name ID Number Angle Value
--------------------------------------------------------------------------------
3.8 SER A 9 15 N - CA - C 115.0 111.2
4.2 HIS A 7 20 N - CA - C 115.4 111.2
3.6 GLY A 16 20 N - CA - C 116.1 112.5
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 ASN 18 1HD2
1 A ASN 18 2HD2
1 A ASN 24 1HD2
1 A ASN 24 2HD2
1 A GLN 55 1HE2
1 A GLN 55 2HE2
1 A GLN 58 1HE2
1 A GLN 58 2HE2
1 A ASN 63 1HD2
1 A ASN 63 2HD2
1 A ASN 90 1HD2
1 A ASN 90 2HD2
2 A ASN 18 1HD2
2 A ASN 18 2HD2
2 A ASN 24 1HD2
2 A ASN 24 2HD2
2 A GLN 55 1HE2
2 A GLN 55 2HE2
2 A GLN 58 1HE2
2 A GLN 58 2HE2
2 A ASN 63 1HD2
2 A ASN 63 2HD2
2 A ASN 90 1HD2
2 A ASN 90 2HD2
3 A ASN 18 1HD2
3 A ASN 18 2HD2
3 A ASN 24 1HD2
3 A ASN 24 2HD2
3 A GLN 55 1HE2
3 A GLN 55 2HE2
3 A GLN 58 1HE2
3 A GLN 58 2HE2
3 A ASN 63 1HD2
3 A ASN 63 2HD2
3 A ASN 90 1HD2
3 A ASN 90 2HD2
4 A ASN 18 1HD2
4 A ASN 18 2HD2
4 A ASN 24 1HD2
4 A ASN 24 2HD2
4 A GLN 55 1HE2
4 A GLN 55 2HE2
4 A GLN 58 1HE2
4 A GLN 58 2HE2
4 A ASN 63 1HD2
4 A ASN 63 2HD2
4 A ASN 90 1HD2
4 A ASN 90 2HD2
5 A ASN 18 1HD2
5 A ASN 18 2HD2
5 A ASN 24 1HD2
5 A ASN 24 2HD2
5 A GLN 55 1HE2
5 A GLN 55 2HE2
5 A GLN 58 1HE2
5 A GLN 58 2HE2
5 A ASN 63 1HD2
5 A ASN 63 2HD2
5 A ASN 90 1HD2
5 A ASN 90 2HD2
6 A ASN 18 1HD2
6 A ASN 18 2HD2
6 A ASN 24 1HD2
6 A ASN 24 2HD2
6 A GLN 55 1HE2
6 A GLN 55 2HE2
6 A GLN 58 1HE2
6 A GLN 58 2HE2
6 A ASN 63 1HD2
6 A ASN 63 2HD2
6 A ASN 90 1HD2
6 A ASN 90 2HD2
7 A ASN 18 1HD2
7 A ASN 18 2HD2
7 A ASN 24 1HD2
7 A ASN 24 2HD2
7 A GLN 55 1HE2
7 A GLN 55 2HE2
7 A GLN 58 1HE2
7 A GLN 58 2HE2
7 A ASN 63 1HD2
7 A ASN 63 2HD2
7 A ASN 90 1HD2
7 A ASN 90 2HD2
8 A ASN 18 1HD2
8 A ASN 18 2HD2
8 A ASN 24 1HD2
8 A ASN 24 2HD2
8 A GLN 55 1HE2
8 A GLN 55 2HE2
8 A GLN 58 1HE2
8 A GLN 58 2HE2
8 A ASN 63 1HD2
8 A ASN 63 2HD2
8 A ASN 90 1HD2
8 A ASN 90 2HD2
9 A ASN 18 1HD2
9 A ASN 18 2HD2
9 A ASN 24 1HD2
9 A ASN 24 2HD2
9 A GLN 55 1HE2
9 A GLN 55 2HE2
9 A GLN 58 1HE2
9 A GLN 58 2HE2
9 A ASN 63 1HD2
9 A ASN 63 2HD2
9 A ASN 90 1HD2
9 A ASN 90 2HD2
10 A ASN 18 1HD2
10 A ASN 18 2HD2
10 A ASN 24 1HD2
10 A ASN 24 2HD2
10 A GLN 55 1HE2
10 A GLN 55 2HE2
10 A GLN 58 1HE2
10 A GLN 58 2HE2
10 A ASN 63 1HD2
10 A ASN 63 2HD2
10 A ASN 90 1HD2
10 A ASN 90 2HD2
11 A ASN 18 1HD2
11 A ASN 18 2HD2
11 A ASN 24 1HD2
11 A ASN 24 2HD2
11 A GLN 55 1HE2
11 A GLN 55 2HE2
11 A GLN 58 1HE2
11 A GLN 58 2HE2
11 A ASN 63 1HD2
11 A ASN 63 2HD2
11 A ASN 90 1HD2
11 A ASN 90 2HD2
12 A ASN 18 1HD2
12 A ASN 18 2HD2
12 A ASN 24 1HD2
12 A ASN 24 2HD2
12 A GLN 55 1HE2
12 A GLN 55 2HE2
12 A GLN 58 1HE2
12 A GLN 58 2HE2
12 A ASN 63 1HD2
12 A ASN 63 2HD2
12 A ASN 90 1HD2
12 A ASN 90 2HD2
13 A ASN 18 1HD2
13 A ASN 18 2HD2
13 A ASN 24 1HD2
13 A ASN 24 2HD2
13 A GLN 55 1HE2
13 A GLN 55 2HE2
13 A GLN 58 1HE2
13 A GLN 58 2HE2
13 A ASN 63 1HD2
13 A ASN 63 2HD2
13 A ASN 90 1HD2
13 A ASN 90 2HD2
14 A ASN 18 1HD2
14 A ASN 18 2HD2
14 A ASN 24 1HD2
14 A ASN 24 2HD2
14 A GLN 55 1HE2
14 A GLN 55 2HE2
14 A GLN 58 1HE2
14 A GLN 58 2HE2
14 A ASN 63 1HD2
14 A ASN 63 2HD2
14 A ASN 90 1HD2
14 A ASN 90 2HD2
15 A ASN 18 1HD2
15 A ASN 18 2HD2
15 A ASN 24 1HD2
15 A ASN 24 2HD2
15 A GLN 55 1HE2
15 A GLN 55 2HE2
15 A GLN 58 1HE2
15 A GLN 58 2HE2
15 A ASN 63 1HD2
15 A ASN 63 2HD2
15 A ASN 90 1HD2
15 A ASN 90 2HD2
16 A ASN 18 1HD2
16 A ASN 18 2HD2
16 A ASN 24 1HD2
16 A ASN 24 2HD2
16 A GLN 55 1HE2
16 A GLN 55 2HE2
16 A GLN 58 1HE2
16 A GLN 58 2HE2
16 A ASN 63 1HD2
16 A ASN 63 2HD2
16 A ASN 90 1HD2
16 A ASN 90 2HD2
17 A ASN 18 1HD2
17 A ASN 18 2HD2
17 A ASN 24 1HD2
17 A ASN 24 2HD2
17 A GLN 55 1HE2
17 A GLN 55 2HE2
17 A GLN 58 1HE2
17 A GLN 58 2HE2
17 A ASN 63 1HD2
17 A ASN 63 2HD2
17 A ASN 90 1HD2
17 A ASN 90 2HD2
18 A ASN 18 1HD2
18 A ASN 18 2HD2
18 A ASN 24 1HD2
18 A ASN 24 2HD2
18 A GLN 55 1HE2
18 A GLN 55 2HE2
18 A GLN 58 1HE2
18 A GLN 58 2HE2
18 A ASN 63 1HD2
18 A ASN 63 2HD2
18 A ASN 90 1HD2
18 A ASN 90 2HD2
19 A ASN 18 1HD2
19 A ASN 18 2HD2
19 A ASN 24 1HD2
19 A ASN 24 2HD2
19 A GLN 55 1HE2
19 A GLN 55 2HE2
19 A GLN 58 1HE2
19 A GLN 58 2HE2
19 A ASN 63 1HD2
19 A ASN 63 2HD2
19 A ASN 90 1HD2
19 A ASN 90 2HD2
20 A ASN 18 1HD2
20 A ASN 18 2HD2
20 A ASN 24 1HD2
20 A ASN 24 2HD2
20 A GLN 55 1HE2
20 A GLN 55 2HE2
20 A GLN 58 1HE2
20 A GLN 58 2HE2
20 A ASN 63 1HD2
20 A ASN 63 2HD2
20 A ASN 90 1HD2
20 A ASN 90 2HD2
OTHER IMPORTANT ISSUES
==> The following residues are missing:
(Note: The SEQ number starts from 1 for each chain according to SEQRES
sequence record.)
RES MOD#C SEQ
MET( 1 A -90 )
GLY( 1 A -89 )
HIS( 1 A -88 )
HIS( 1 A -87 )
HIS( 1 A -86 )
HIS( 1 A -85 )
HIS( 1 A -84 )
HIS( 1 A -83 )
SER( 1 A -82 )
HIS( 1 A -81 )
MET( 1 A -80 )
LEU( 1 A -79 )
THR( 1 A -78 )
LYS( 1 A -77 )
HIS( 1 A -76 )
GLY( 1 A -75 )
LYS( 1 A -74 )
ASN( 1 A -73 )
PRO( 1 A -72 )
VAL( 1 A -71 )
MET( 1 A -70 )
GLU( 1 A -69 )
LEU( 1 A -68 )
ASN( 1 A -67 )
GLU( 1 A -66 )
LYS( 1 A -65 )
ARG( 1 A -64 )
ARG( 1 A -63 )
GLY( 1 A -62 )
LEU( 1 A -61 )
LYS( 1 A -60 )
TYR( 1 A -59 )
GLU( 1 A -58 )
LEU( 1 A -57 )
ILE( 1 A -56 )
SER( 1 A -55 )
GLU( 1 A -54 )
THR( 1 A -53 )
GLY( 1 A -52 )
GLY( 1 A -51 )
SER( 1 A -50 )
HIS( 1 A -49 )
ASP( 1 A -48 )
LYS( 1 A -47 )
ARG( 1 A -46 )
PHE( 1 A -45 )
VAL( 1 A -44 )
MET( 1 A -43 )
GLU( 1 A -42 )
VAL( 1 A -41 )
GLU( 1 A -40 )
VAL( 1 A -39 )
ASP( 1 A -38 )
GLY( 1 A -37 )
GLN( 1 A -36 )
LYS( 1 A -35 )
PHE( 1 A -34 )
GLN( 1 A -33 )
GLY( 1 A -32 )
ALA( 1 A -31 )
GLY( 1 A -30 )
SER( 1 A -29 )
ASN( 1 A -28 )
LYS( 1 A -27 )
LYS( 1 A -26 )
VAL( 1 A -25 )
ALA( 1 A -24 )
LYS( 1 A -23 )
ALA( 1 A -22 )
TYR( 1 A -21 )
ALA( 1 A -20 )
ALA( 1 A -19 )
LEU( 1 A -18 )
ALA( 1 A -17 )
ALA( 1 A -16 )
LEU( 1 A -15 )
GLU( 1 A -14 )
LYS( 1 A -13 )
LEU( 1 A -12 )
PHE( 1 A -11 )
PRO( 1 A -10 )
ASP( 1 A -9 )
THR( 1 A -8 )
PRO( 1 A -7 )
LEU( 1 A -6 )
ALA( 1 A -5 )
LEU( 1 A -4 )
ASP( 1 A -3 )
ALA( 1 A -2 )
ASN( 1 A -1 )
LYS( 1 A 0 )
MET( 2 A -90 )
GLY( 2 A -89 )
HIS( 2 A -88 )
HIS( 2 A -87 )
HIS( 2 A -86 )
HIS( 2 A -85 )
HIS( 2 A -84 )
HIS( 2 A -83 )
SER( 2 A -82 )
HIS( 2 A -81 )
MET( 2 A -80 )
LEU( 2 A -79 )
THR( 2 A -78 )
LYS( 2 A -77 )
HIS( 2 A -76 )
GLY( 2 A -75 )
LYS( 2 A -74 )
ASN( 2 A -73 )
PRO( 2 A -72 )
VAL( 2 A -71 )
MET( 2 A -70 )
GLU( 2 A -69 )
LEU( 2 A -68 )
ASN( 2 A -67 )
GLU( 2 A -66 )
LYS( 2 A -65 )
ARG( 2 A -64 )
ARG( 2 A -63 )
GLY( 2 A -62 )
LEU( 2 A -61 )
LYS( 2 A -60 )
TYR( 2 A -59 )
GLU( 2 A -58 )
LEU( 2 A -57 )
ILE( 2 A -56 )
SER( 2 A -55 )
GLU( 2 A -54 )
THR( 2 A -53 )
GLY( 2 A -52 )
GLY( 2 A -51 )
SER( 2 A -50 )
HIS( 2 A -49 )
ASP( 2 A -48 )
LYS( 2 A -47 )
ARG( 2 A -46 )
PHE( 2 A -45 )
VAL( 2 A -44 )
MET( 2 A -43 )
GLU( 2 A -42 )
VAL( 2 A -41 )
GLU( 2 A -40 )
VAL( 2 A -39 )
ASP( 2 A -38 )
GLY( 2 A -37 )
GLN( 2 A -36 )
LYS( 2 A -35 )
PHE( 2 A -34 )
GLN( 2 A -33 )
GLY( 2 A -32 )
ALA( 2 A -31 )
GLY( 2 A -30 )
SER( 2 A -29 )
ASN( 2 A -28 )
LYS( 2 A -27 )
LYS( 2 A -26 )
VAL( 2 A -25 )
ALA( 2 A -24 )
LYS( 2 A -23 )
ALA( 2 A -22 )
TYR( 2 A -21 )
ALA( 2 A -20 )
ALA( 2 A -19 )
LEU( 2 A -18 )
ALA( 2 A -17 )
ALA( 2 A -16 )
LEU( 2 A -15 )
GLU( 2 A -14 )
LYS( 2 A -13 )
LEU( 2 A -12 )
PHE( 2 A -11 )
PRO( 2 A -10 )
ASP( 2 A -9 )
THR( 2 A -8 )
PRO( 2 A -7 )
LEU( 2 A -6 )
ALA( 2 A -5 )
LEU( 2 A -4 )
ASP( 2 A -3 )
ALA( 2 A -2 )
ASN( 2 A -1 )
LYS( 2 A 0 )
MET( 3 A -90 )
GLY( 3 A -89 )
HIS( 3 A -88 )
HIS( 3 A -87 )
HIS( 3 A -86 )
HIS( 3 A -85 )
HIS( 3 A -84 )
HIS( 3 A -83 )
SER( 3 A -82 )
HIS( 3 A -81 )
MET( 3 A -80 )
LEU( 3 A -79 )
THR( 3 A -78 )
LYS( 3 A -77 )
HIS( 3 A -76 )
GLY( 3 A -75 )
LYS( 3 A -74 )
ASN( 3 A -73 )
PRO( 3 A -72 )
VAL( 3 A -71 )
MET( 3 A -70 )
GLU( 3 A -69 )
LEU( 3 A -68 )
ASN( 3 A -67 )
GLU( 3 A -66 )
LYS( 3 A -65 )
ARG( 3 A -64 )
ARG( 3 A -63 )
GLY( 3 A -62 )
LEU( 3 A -61 )
LYS( 3 A -60 )
TYR( 3 A -59 )
GLU( 3 A -58 )
LEU( 3 A -57 )
ILE( 3 A -56 )
SER( 3 A -55 )
GLU( 3 A -54 )
THR( 3 A -53 )
GLY( 3 A -52 )
GLY( 3 A -51 )
SER( 3 A -50 )
HIS( 3 A -49 )
ASP( 3 A -48 )
LYS( 3 A -47 )
ARG( 3 A -46 )
PHE( 3 A -45 )
VAL( 3 A -44 )
MET( 3 A -43 )
GLU( 3 A -42 )
VAL( 3 A -41 )
GLU( 3 A -40 )
VAL( 3 A -39 )
ASP( 3 A -38 )
GLY( 3 A -37 )
GLN( 3 A -36 )
LYS( 3 A -35 )
PHE( 3 A -34 )
GLN( 3 A -33 )
GLY( 3 A -32 )
ALA( 3 A -31 )
GLY( 3 A -30 )
SER( 3 A -29 )
ASN( 3 A -28 )
LYS( 3 A -27 )
LYS( 3 A -26 )
VAL( 3 A -25 )
ALA( 3 A -24 )
LYS( 3 A -23 )
ALA( 3 A -22 )
TYR( 3 A -21 )
ALA( 3 A -20 )
ALA( 3 A -19 )
LEU( 3 A -18 )
ALA( 3 A -17 )
ALA( 3 A -16 )
LEU( 3 A -15 )
GLU( 3 A -14 )
LYS( 3 A -13 )
LEU( 3 A -12 )
PHE( 3 A -11 )
PRO( 3 A -10 )
ASP( 3 A -9 )
THR( 3 A -8 )
PRO( 3 A -7 )
LEU( 3 A -6 )
ALA( 3 A -5 )
LEU( 3 A -4 )
ASP( 3 A -3 )
ALA( 3 A -2 )
ASN( 3 A -1 )
LYS( 3 A 0 )
MET( 4 A -90 )
GLY( 4 A -89 )
HIS( 4 A -88 )
HIS( 4 A -87 )
HIS( 4 A -86 )
HIS( 4 A -85 )
HIS( 4 A -84 )
HIS( 4 A -83 )
SER( 4 A -82 )
HIS( 4 A -81 )
MET( 4 A -80 )
LEU( 4 A -79 )
THR( 4 A -78 )
LYS( 4 A -77 )
HIS( 4 A -76 )
GLY( 4 A -75 )
LYS( 4 A -74 )
ASN( 4 A -73 )
PRO( 4 A -72 )
VAL( 4 A -71 )
MET( 4 A -70 )
GLU( 4 A -69 )
LEU( 4 A -68 )
ASN( 4 A -67 )
GLU( 4 A -66 )
LYS( 4 A -65 )
ARG( 4 A -64 )
ARG( 4 A -63 )
GLY( 4 A -62 )
LEU( 4 A -61 )
LYS( 4 A -60 )
TYR( 4 A -59 )
GLU( 4 A -58 )
LEU( 4 A -57 )
ILE( 4 A -56 )
SER( 4 A -55 )
GLU( 4 A -54 )
THR( 4 A -53 )
GLY( 4 A -52 )
GLY( 4 A -51 )
SER( 4 A -50 )
HIS( 4 A -49 )
ASP( 4 A -48 )
LYS( 4 A -47 )
ARG( 4 A -46 )
PHE( 4 A -45 )
VAL( 4 A -44 )
MET( 4 A -43 )
GLU( 4 A -42 )
VAL( 4 A -41 )
GLU( 4 A -40 )
VAL( 4 A -39 )
ASP( 4 A -38 )
GLY( 4 A -37 )
GLN( 4 A -36 )
LYS( 4 A -35 )
PHE( 4 A -34 )
GLN( 4 A -33 )
GLY( 4 A -32 )
ALA( 4 A -31 )
GLY( 4 A -30 )
SER( 4 A -29 )
ASN( 4 A -28 )
LYS( 4 A -27 )
LYS( 4 A -26 )
VAL( 4 A -25 )
ALA( 4 A -24 )
LYS( 4 A -23 )
ALA( 4 A -22 )
TYR( 4 A -21 )
ALA( 4 A -20 )
ALA( 4 A -19 )
LEU( 4 A -18 )
ALA( 4 A -17 )
ALA( 4 A -16 )
LEU( 4 A -15 )
GLU( 4 A -14 )
LYS( 4 A -13 )
LEU( 4 A -12 )
PHE( 4 A -11 )
PRO( 4 A -10 )
ASP( 4 A -9 )
THR( 4 A -8 )
PRO( 4 A -7 )
LEU( 4 A -6 )
ALA( 4 A -5 )
LEU( 4 A -4 )
ASP( 4 A -3 )
ALA( 4 A -2 )
ASN( 4 A -1 )
LYS( 4 A 0 )
MET( 5 A -90 )
GLY( 5 A -89 )
HIS( 5 A -88 )
HIS( 5 A -87 )
HIS( 5 A -86 )
HIS( 5 A -85 )
HIS( 5 A -84 )
HIS( 5 A -83 )
SER( 5 A -82 )
HIS( 5 A -81 )
MET( 5 A -80 )
LEU( 5 A -79 )
THR( 5 A -78 )
LYS( 5 A -77 )
HIS( 5 A -76 )
GLY( 5 A -75 )
LYS( 5 A -74 )
ASN( 5 A -73 )
PRO( 5 A -72 )
VAL( 5 A -71 )
MET( 5 A -70 )
GLU( 5 A -69 )
LEU( 5 A -68 )
ASN( 5 A -67 )
GLU( 5 A -66 )
LYS( 5 A -65 )
ARG( 5 A -64 )
ARG( 5 A -63 )
GLY( 5 A -62 )
LEU( 5 A -61 )
LYS( 5 A -60 )
TYR( 5 A -59 )
GLU( 5 A -58 )
LEU( 5 A -57 )
ILE( 5 A -56 )
SER( 5 A -55 )
GLU( 5 A -54 )
THR( 5 A -53 )
GLY( 5 A -52 )
GLY( 5 A -51 )
SER( 5 A -50 )
HIS( 5 A -49 )
ASP( 5 A -48 )
LYS( 5 A -47 )
ARG( 5 A -46 )
PHE( 5 A -45 )
VAL( 5 A -44 )
MET( 5 A -43 )
GLU( 5 A -42 )
VAL( 5 A -41 )
GLU( 5 A -40 )
VAL( 5 A -39 )
ASP( 5 A -38 )
GLY( 5 A -37 )
GLN( 5 A -36 )
LYS( 5 A -35 )
PHE( 5 A -34 )
GLN( 5 A -33 )
GLY( 5 A -32 )
ALA( 5 A -31 )
GLY( 5 A -30 )
SER( 5 A -29 )
ASN( 5 A -28 )
LYS( 5 A -27 )
LYS( 5 A -26 )
VAL( 5 A -25 )
ALA( 5 A -24 )
LYS( 5 A -23 )
ALA( 5 A -22 )
TYR( 5 A -21 )
ALA( 5 A -20 )
ALA( 5 A -19 )
LEU( 5 A -18 )
ALA( 5 A -17 )
ALA( 5 A -16 )
LEU( 5 A -15 )
GLU( 5 A -14 )
LYS( 5 A -13 )
LEU( 5 A -12 )
PHE( 5 A -11 )
PRO( 5 A -10 )
ASP( 5 A -9 )
THR( 5 A -8 )
PRO( 5 A -7 )
LEU( 5 A -6 )
ALA( 5 A -5 )
LEU( 5 A -4 )
ASP( 5 A -3 )
ALA( 5 A -2 )
ASN( 5 A -1 )
LYS( 5 A 0 )
MET( 6 A -90 )
GLY( 6 A -89 )
HIS( 6 A -88 )
HIS( 6 A -87 )
HIS( 6 A -86 )
HIS( 6 A -85 )
HIS( 6 A -84 )
HIS( 6 A -83 )
SER( 6 A -82 )
HIS( 6 A -81 )
MET( 6 A -80 )
LEU( 6 A -79 )
THR( 6 A -78 )
LYS( 6 A -77 )
HIS( 6 A -76 )
GLY( 6 A -75 )
LYS( 6 A -74 )
ASN( 6 A -73 )
PRO( 6 A -72 )
VAL( 6 A -71 )
MET( 6 A -70 )
GLU( 6 A -69 )
LEU( 6 A -68 )
ASN( 6 A -67 )
GLU( 6 A -66 )
LYS( 6 A -65 )
ARG( 6 A -64 )
ARG( 6 A -63 )
GLY( 6 A -62 )
LEU( 6 A -61 )
LYS( 6 A -60 )
TYR( 6 A -59 )
GLU( 6 A -58 )
LEU( 6 A -57 )
ILE( 6 A -56 )
SER( 6 A -55 )
GLU( 6 A -54 )
THR( 6 A -53 )
GLY( 6 A -52 )
GLY( 6 A -51 )
SER( 6 A -50 )
HIS( 6 A -49 )
ASP( 6 A -48 )
LYS( 6 A -47 )
ARG( 6 A -46 )
PHE( 6 A -45 )
VAL( 6 A -44 )
MET( 6 A -43 )
GLU( 6 A -42 )
VAL( 6 A -41 )
GLU( 6 A -40 )
VAL( 6 A -39 )
ASP( 6 A -38 )
GLY( 6 A -37 )
GLN( 6 A -36 )
LYS( 6 A -35 )
PHE( 6 A -34 )
GLN( 6 A -33 )
GLY( 6 A -32 )
ALA( 6 A -31 )
GLY( 6 A -30 )
SER( 6 A -29 )
ASN( 6 A -28 )
LYS( 6 A -27 )
LYS( 6 A -26 )
VAL( 6 A -25 )
ALA( 6 A -24 )
LYS( 6 A -23 )
ALA( 6 A -22 )
TYR( 6 A -21 )
ALA( 6 A -20 )
ALA( 6 A -19 )
LEU( 6 A -18 )
ALA( 6 A -17 )
ALA( 6 A -16 )
LEU( 6 A -15 )
GLU( 6 A -14 )
LYS( 6 A -13 )
LEU( 6 A -12 )
PHE( 6 A -11 )
PRO( 6 A -10 )
ASP( 6 A -9 )
THR( 6 A -8 )
PRO( 6 A -7 )
LEU( 6 A -6 )
ALA( 6 A -5 )
LEU( 6 A -4 )
ASP( 6 A -3 )
ALA( 6 A -2 )
ASN( 6 A -1 )
LYS( 6 A 0 )
MET( 7 A -90 )
GLY( 7 A -89 )
HIS( 7 A -88 )
HIS( 7 A -87 )
HIS( 7 A -86 )
HIS( 7 A -85 )
HIS( 7 A -84 )
HIS( 7 A -83 )
SER( 7 A -82 )
HIS( 7 A -81 )
MET( 7 A -80 )
LEU( 7 A -79 )
THR( 7 A -78 )
LYS( 7 A -77 )
HIS( 7 A -76 )
GLY( 7 A -75 )
LYS( 7 A -74 )
ASN( 7 A -73 )
PRO( 7 A -72 )
VAL( 7 A -71 )
MET( 7 A -70 )
GLU( 7 A -69 )
LEU( 7 A -68 )
ASN( 7 A -67 )
GLU( 7 A -66 )
LYS( 7 A -65 )
ARG( 7 A -64 )
ARG( 7 A -63 )
GLY( 7 A -62 )
LEU( 7 A -61 )
LYS( 7 A -60 )
TYR( 7 A -59 )
GLU( 7 A -58 )
LEU( 7 A -57 )
ILE( 7 A -56 )
SER( 7 A -55 )
GLU( 7 A -54 )
THR( 7 A -53 )
GLY( 7 A -52 )
GLY( 7 A -51 )
SER( 7 A -50 )
HIS( 7 A -49 )
ASP( 7 A -48 )
LYS( 7 A -47 )
ARG( 7 A -46 )
PHE( 7 A -45 )
VAL( 7 A -44 )
MET( 7 A -43 )
GLU( 7 A -42 )
VAL( 7 A -41 )
GLU( 7 A -40 )
VAL( 7 A -39 )
ASP( 7 A -38 )
GLY( 7 A -37 )
GLN( 7 A -36 )
LYS( 7 A -35 )
PHE( 7 A -34 )
GLN( 7 A -33 )
GLY( 7 A -32 )
ALA( 7 A -31 )
GLY( 7 A -30 )
SER( 7 A -29 )
ASN( 7 A -28 )
LYS( 7 A -27 )
LYS( 7 A -26 )
VAL( 7 A -25 )
ALA( 7 A -24 )
LYS( 7 A -23 )
ALA( 7 A -22 )
TYR( 7 A -21 )
ALA( 7 A -20 )
ALA( 7 A -19 )
LEU( 7 A -18 )
ALA( 7 A -17 )
ALA( 7 A -16 )
LEU( 7 A -15 )
GLU( 7 A -14 )
LYS( 7 A -13 )
LEU( 7 A -12 )
PHE( 7 A -11 )
PRO( 7 A -10 )
ASP( 7 A -9 )
THR( 7 A -8 )
PRO( 7 A -7 )
LEU( 7 A -6 )
ALA( 7 A -5 )
LEU( 7 A -4 )
ASP( 7 A -3 )
ALA( 7 A -2 )
ASN( 7 A -1 )
LYS( 7 A 0 )
MET( 8 A -90 )
GLY( 8 A -89 )
HIS( 8 A -88 )
HIS( 8 A -87 )
HIS( 8 A -86 )
HIS( 8 A -85 )
HIS( 8 A -84 )
HIS( 8 A -83 )
SER( 8 A -82 )
HIS( 8 A -81 )
MET( 8 A -80 )
LEU( 8 A -79 )
THR( 8 A -78 )
LYS( 8 A -77 )
HIS( 8 A -76 )
GLY( 8 A -75 )
LYS( 8 A -74 )
ASN( 8 A -73 )
PRO( 8 A -72 )
VAL( 8 A -71 )
MET( 8 A -70 )
GLU( 8 A -69 )
LEU( 8 A -68 )
ASN( 8 A -67 )
GLU( 8 A -66 )
LYS( 8 A -65 )
ARG( 8 A -64 )
ARG( 8 A -63 )
GLY( 8 A -62 )
LEU( 8 A -61 )
LYS( 8 A -60 )
TYR( 8 A -59 )
GLU( 8 A -58 )
LEU( 8 A -57 )
ILE( 8 A -56 )
SER( 8 A -55 )
GLU( 8 A -54 )
THR( 8 A -53 )
GLY( 8 A -52 )
GLY( 8 A -51 )
SER( 8 A -50 )
HIS( 8 A -49 )
ASP( 8 A -48 )
LYS( 8 A -47 )
ARG( 8 A -46 )
PHE( 8 A -45 )
VAL( 8 A -44 )
MET( 8 A -43 )
GLU( 8 A -42 )
VAL( 8 A -41 )
GLU( 8 A -40 )
VAL( 8 A -39 )
ASP( 8 A -38 )
GLY( 8 A -37 )
GLN( 8 A -36 )
LYS( 8 A -35 )
PHE( 8 A -34 )
GLN( 8 A -33 )
GLY( 8 A -32 )
ALA( 8 A -31 )
GLY( 8 A -30 )
SER( 8 A -29 )
ASN( 8 A -28 )
LYS( 8 A -27 )
LYS( 8 A -26 )
VAL( 8 A -25 )
ALA( 8 A -24 )
LYS( 8 A -23 )
ALA( 8 A -22 )
TYR( 8 A -21 )
ALA( 8 A -20 )
ALA( 8 A -19 )
LEU( 8 A -18 )
ALA( 8 A -17 )
ALA( 8 A -16 )
LEU( 8 A -15 )
GLU( 8 A -14 )
LYS( 8 A -13 )
LEU( 8 A -12 )
PHE( 8 A -11 )
PRO( 8 A -10 )
ASP( 8 A -9 )
THR( 8 A -8 )
PRO( 8 A -7 )
LEU( 8 A -6 )
ALA( 8 A -5 )
LEU( 8 A -4 )
ASP( 8 A -3 )
ALA( 8 A -2 )
ASN( 8 A -1 )
LYS( 8 A 0 )
MET( 9 A -90 )
GLY( 9 A -89 )
HIS( 9 A -88 )
HIS( 9 A -87 )
HIS( 9 A -86 )
HIS( 9 A -85 )
HIS( 9 A -84 )
HIS( 9 A -83 )
SER( 9 A -82 )
HIS( 9 A -81 )
MET( 9 A -80 )
LEU( 9 A -79 )
THR( 9 A -78 )
LYS( 9 A -77 )
HIS( 9 A -76 )
GLY( 9 A -75 )
LYS( 9 A -74 )
ASN( 9 A -73 )
PRO( 9 A -72 )
VAL( 9 A -71 )
MET( 9 A -70 )
GLU( 9 A -69 )
LEU( 9 A -68 )
ASN( 9 A -67 )
GLU( 9 A -66 )
LYS( 9 A -65 )
ARG( 9 A -64 )
ARG( 9 A -63 )
GLY( 9 A -62 )
LEU( 9 A -61 )
LYS( 9 A -60 )
TYR( 9 A -59 )
GLU( 9 A -58 )
LEU( 9 A -57 )
ILE( 9 A -56 )
SER( 9 A -55 )
GLU( 9 A -54 )
THR( 9 A -53 )
GLY( 9 A -52 )
GLY( 9 A -51 )
SER( 9 A -50 )
HIS( 9 A -49 )
ASP( 9 A -48 )
LYS( 9 A -47 )
ARG( 9 A -46 )
PHE( 9 A -45 )
VAL( 9 A -44 )
MET( 9 A -43 )
GLU( 9 A -42 )
VAL( 9 A -41 )
GLU( 9 A -40 )
VAL( 9 A -39 )
ASP( 9 A -38 )
GLY( 9 A -37 )
GLN( 9 A -36 )
LYS( 9 A -35 )
PHE( 9 A -34 )
GLN( 9 A -33 )
GLY( 9 A -32 )
ALA( 9 A -31 )
GLY( 9 A -30 )
SER( 9 A -29 )
ASN( 9 A -28 )
LYS( 9 A -27 )
LYS( 9 A -26 )
VAL( 9 A -25 )
ALA( 9 A -24 )
LYS( 9 A -23 )
ALA( 9 A -22 )
TYR( 9 A -21 )
ALA( 9 A -20 )
ALA( 9 A -19 )
LEU( 9 A -18 )
ALA( 9 A -17 )
ALA( 9 A -16 )
LEU( 9 A -15 )
GLU( 9 A -14 )
LYS( 9 A -13 )
LEU( 9 A -12 )
PHE( 9 A -11 )
PRO( 9 A -10 )
ASP( 9 A -9 )
THR( 9 A -8 )
PRO( 9 A -7 )
LEU( 9 A -6 )
ALA( 9 A -5 )
LEU( 9 A -4 )
ASP( 9 A -3 )
ALA( 9 A -2 )
ASN( 9 A -1 )
LYS( 9 A 0 )
MET( 10 A -90 )
GLY( 10 A -89 )
HIS( 10 A -88 )
HIS( 10 A -87 )
HIS( 10 A -86 )
HIS( 10 A -85 )
HIS( 10 A -84 )
HIS( 10 A -83 )
SER( 10 A -82 )
HIS( 10 A -81 )
MET( 10 A -80 )
LEU( 10 A -79 )
THR( 10 A -78 )
LYS( 10 A -77 )
HIS( 10 A -76 )
GLY( 10 A -75 )
LYS( 10 A -74 )
ASN( 10 A -73 )
PRO( 10 A -72 )
VAL( 10 A -71 )
MET( 10 A -70 )
GLU( 10 A -69 )
LEU( 10 A -68 )
ASN( 10 A -67 )
GLU( 10 A -66 )
LYS( 10 A -65 )
ARG( 10 A -64 )
ARG( 10 A -63 )
GLY( 10 A -62 )
LEU( 10 A -61 )
LYS( 10 A -60 )
TYR( 10 A -59 )
GLU( 10 A -58 )
LEU( 10 A -57 )
ILE( 10 A -56 )
SER( 10 A -55 )
GLU( 10 A -54 )
THR( 10 A -53 )
GLY( 10 A -52 )
GLY( 10 A -51 )
SER( 10 A -50 )
HIS( 10 A -49 )
ASP( 10 A -48 )
LYS( 10 A -47 )
ARG( 10 A -46 )
PHE( 10 A -45 )
VAL( 10 A -44 )
MET( 10 A -43 )
GLU( 10 A -42 )
VAL( 10 A -41 )
GLU( 10 A -40 )
VAL( 10 A -39 )
ASP( 10 A -38 )
GLY( 10 A -37 )
GLN( 10 A -36 )
LYS( 10 A -35 )
PHE( 10 A -34 )
GLN( 10 A -33 )
GLY( 10 A -32 )
ALA( 10 A -31 )
GLY( 10 A -30 )
SER( 10 A -29 )
ASN( 10 A -28 )
LYS( 10 A -27 )
LYS( 10 A -26 )
VAL( 10 A -25 )
ALA( 10 A -24 )
LYS( 10 A -23 )
ALA( 10 A -22 )
TYR( 10 A -21 )
ALA( 10 A -20 )
ALA( 10 A -19 )
LEU( 10 A -18 )
ALA( 10 A -17 )
ALA( 10 A -16 )
LEU( 10 A -15 )
GLU( 10 A -14 )
LYS( 10 A -13 )
LEU( 10 A -12 )
PHE( 10 A -11 )
PRO( 10 A -10 )
ASP( 10 A -9 )
THR( 10 A -8 )
PRO( 10 A -7 )
LEU( 10 A -6 )
ALA( 10 A -5 )
LEU( 10 A -4 )
ASP( 10 A -3 )
ALA( 10 A -2 )
ASN( 10 A -1 )
LYS( 10 A 0 )
MET( 11 A -90 )
GLY( 11 A -89 )
HIS( 11 A -88 )
HIS( 11 A -87 )
HIS( 11 A -86 )
HIS( 11 A -85 )
HIS( 11 A -84 )
HIS( 11 A -83 )
SER( 11 A -82 )
HIS( 11 A -81 )
MET( 11 A -80 )
LEU( 11 A -79 )
THR( 11 A -78 )
LYS( 11 A -77 )
HIS( 11 A -76 )
GLY( 11 A -75 )
LYS( 11 A -74 )
ASN( 11 A -73 )
PRO( 11 A -72 )
VAL( 11 A -71 )
MET( 11 A -70 )
GLU( 11 A -69 )
LEU( 11 A -68 )
ASN( 11 A -67 )
GLU( 11 A -66 )
LYS( 11 A -65 )
ARG( 11 A -64 )
ARG( 11 A -63 )
GLY( 11 A -62 )
LEU( 11 A -61 )
LYS( 11 A -60 )
TYR( 11 A -59 )
GLU( 11 A -58 )
LEU( 11 A -57 )
ILE( 11 A -56 )
SER( 11 A -55 )
GLU( 11 A -54 )
THR( 11 A -53 )
GLY( 11 A -52 )
GLY( 11 A -51 )
SER( 11 A -50 )
HIS( 11 A -49 )
ASP( 11 A -48 )
LYS( 11 A -47 )
ARG( 11 A -46 )
PHE( 11 A -45 )
VAL( 11 A -44 )
MET( 11 A -43 )
GLU( 11 A -42 )
VAL( 11 A -41 )
GLU( 11 A -40 )
VAL( 11 A -39 )
ASP( 11 A -38 )
GLY( 11 A -37 )
GLN( 11 A -36 )
LYS( 11 A -35 )
PHE( 11 A -34 )
GLN( 11 A -33 )
GLY( 11 A -32 )
ALA( 11 A -31 )
GLY( 11 A -30 )
SER( 11 A -29 )
ASN( 11 A -28 )
LYS( 11 A -27 )
LYS( 11 A -26 )
VAL( 11 A -25 )
ALA( 11 A -24 )
LYS( 11 A -23 )
ALA( 11 A -22 )
TYR( 11 A -21 )
ALA( 11 A -20 )
ALA( 11 A -19 )
LEU( 11 A -18 )
ALA( 11 A -17 )
ALA( 11 A -16 )
LEU( 11 A -15 )
GLU( 11 A -14 )
LYS( 11 A -13 )
LEU( 11 A -12 )
PHE( 11 A -11 )
PRO( 11 A -10 )
ASP( 11 A -9 )
THR( 11 A -8 )
PRO( 11 A -7 )
LEU( 11 A -6 )
ALA( 11 A -5 )
LEU( 11 A -4 )
ASP( 11 A -3 )
ALA( 11 A -2 )
ASN( 11 A -1 )
LYS( 11 A 0 )
MET( 12 A -90 )
GLY( 12 A -89 )
HIS( 12 A -88 )
HIS( 12 A -87 )
HIS( 12 A -86 )
HIS( 12 A -85 )
HIS( 12 A -84 )
HIS( 12 A -83 )
SER( 12 A -82 )
HIS( 12 A -81 )
MET( 12 A -80 )
LEU( 12 A -79 )
THR( 12 A -78 )
LYS( 12 A -77 )
HIS( 12 A -76 )
GLY( 12 A -75 )
LYS( 12 A -74 )
ASN( 12 A -73 )
PRO( 12 A -72 )
VAL( 12 A -71 )
MET( 12 A -70 )
GLU( 12 A -69 )
LEU( 12 A -68 )
ASN( 12 A -67 )
GLU( 12 A -66 )
LYS( 12 A -65 )
ARG( 12 A -64 )
ARG( 12 A -63 )
GLY( 12 A -62 )
LEU( 12 A -61 )
LYS( 12 A -60 )
TYR( 12 A -59 )
GLU( 12 A -58 )
LEU( 12 A -57 )
ILE( 12 A -56 )
SER( 12 A -55 )
GLU( 12 A -54 )
THR( 12 A -53 )
GLY( 12 A -52 )
GLY( 12 A -51 )
SER( 12 A -50 )
HIS( 12 A -49 )
ASP( 12 A -48 )
LYS( 12 A -47 )
ARG( 12 A -46 )
PHE( 12 A -45 )
VAL( 12 A -44 )
MET( 12 A -43 )
GLU( 12 A -42 )
VAL( 12 A -41 )
GLU( 12 A -40 )
VAL( 12 A -39 )
ASP( 12 A -38 )
GLY( 12 A -37 )
GLN( 12 A -36 )
LYS( 12 A -35 )
PHE( 12 A -34 )
GLN( 12 A -33 )
GLY( 12 A -32 )
ALA( 12 A -31 )
GLY( 12 A -30 )
SER( 12 A -29 )
ASN( 12 A -28 )
LYS( 12 A -27 )
LYS( 12 A -26 )
VAL( 12 A -25 )
ALA( 12 A -24 )
LYS( 12 A -23 )
ALA( 12 A -22 )
TYR( 12 A -21 )
ALA( 12 A -20 )
ALA( 12 A -19 )
LEU( 12 A -18 )
ALA( 12 A -17 )
ALA( 12 A -16 )
LEU( 12 A -15 )
GLU( 12 A -14 )
LYS( 12 A -13 )
LEU( 12 A -12 )
PHE( 12 A -11 )
PRO( 12 A -10 )
ASP( 12 A -9 )
THR( 12 A -8 )
PRO( 12 A -7 )
LEU( 12 A -6 )
ALA( 12 A -5 )
LEU( 12 A -4 )
ASP( 12 A -3 )
ALA( 12 A -2 )
ASN( 12 A -1 )
LYS( 12 A 0 )
MET( 13 A -90 )
GLY( 13 A -89 )
HIS( 13 A -88 )
HIS( 13 A -87 )
HIS( 13 A -86 )
HIS( 13 A -85 )
HIS( 13 A -84 )
HIS( 13 A -83 )
SER( 13 A -82 )
HIS( 13 A -81 )
MET( 13 A -80 )
LEU( 13 A -79 )
THR( 13 A -78 )
LYS( 13 A -77 )
HIS( 13 A -76 )
GLY( 13 A -75 )
LYS( 13 A -74 )
ASN( 13 A -73 )
PRO( 13 A -72 )
VAL( 13 A -71 )
MET( 13 A -70 )
GLU( 13 A -69 )
LEU( 13 A -68 )
ASN( 13 A -67 )
GLU( 13 A -66 )
LYS( 13 A -65 )
ARG( 13 A -64 )
ARG( 13 A -63 )
GLY( 13 A -62 )
LEU( 13 A -61 )
LYS( 13 A -60 )
TYR( 13 A -59 )
GLU( 13 A -58 )
LEU( 13 A -57 )
ILE( 13 A -56 )
SER( 13 A -55 )
GLU( 13 A -54 )
THR( 13 A -53 )
GLY( 13 A -52 )
GLY( 13 A -51 )
SER( 13 A -50 )
HIS( 13 A -49 )
ASP( 13 A -48 )
LYS( 13 A -47 )
ARG( 13 A -46 )
PHE( 13 A -45 )
VAL( 13 A -44 )
MET( 13 A -43 )
GLU( 13 A -42 )
VAL( 13 A -41 )
GLU( 13 A -40 )
VAL( 13 A -39 )
ASP( 13 A -38 )
GLY( 13 A -37 )
GLN( 13 A -36 )
LYS( 13 A -35 )
PHE( 13 A -34 )
GLN( 13 A -33 )
GLY( 13 A -32 )
ALA( 13 A -31 )
GLY( 13 A -30 )
SER( 13 A -29 )
ASN( 13 A -28 )
LYS( 13 A -27 )
LYS( 13 A -26 )
VAL( 13 A -25 )
ALA( 13 A -24 )
LYS( 13 A -23 )
ALA( 13 A -22 )
TYR( 13 A -21 )
ALA( 13 A -20 )
ALA( 13 A -19 )
LEU( 13 A -18 )
ALA( 13 A -17 )
ALA( 13 A -16 )
LEU( 13 A -15 )
GLU( 13 A -14 )
LYS( 13 A -13 )
LEU( 13 A -12 )
PHE( 13 A -11 )
PRO( 13 A -10 )
ASP( 13 A -9 )
THR( 13 A -8 )
PRO( 13 A -7 )
LEU( 13 A -6 )
ALA( 13 A -5 )
LEU( 13 A -4 )
ASP( 13 A -3 )
ALA( 13 A -2 )
ASN( 13 A -1 )
LYS( 13 A 0 )
MET( 14 A -90 )
GLY( 14 A -89 )
HIS( 14 A -88 )
HIS( 14 A -87 )
HIS( 14 A -86 )
HIS( 14 A -85 )
HIS( 14 A -84 )
HIS( 14 A -83 )
SER( 14 A -82 )
HIS( 14 A -81 )
MET( 14 A -80 )
LEU( 14 A -79 )
THR( 14 A -78 )
LYS( 14 A -77 )
HIS( 14 A -76 )
GLY( 14 A -75 )
LYS( 14 A -74 )
ASN( 14 A -73 )
PRO( 14 A -72 )
VAL( 14 A -71 )
MET( 14 A -70 )
GLU( 14 A -69 )
LEU( 14 A -68 )
ASN( 14 A -67 )
GLU( 14 A -66 )
LYS( 14 A -65 )
ARG( 14 A -64 )
ARG( 14 A -63 )
GLY( 14 A -62 )
LEU( 14 A -61 )
LYS( 14 A -60 )
TYR( 14 A -59 )
GLU( 14 A -58 )
LEU( 14 A -57 )
ILE( 14 A -56 )
SER( 14 A -55 )
GLU( 14 A -54 )
THR( 14 A -53 )
GLY( 14 A -52 )
GLY( 14 A -51 )
SER( 14 A -50 )
HIS( 14 A -49 )
ASP( 14 A -48 )
LYS( 14 A -47 )
ARG( 14 A -46 )
PHE( 14 A -45 )
VAL( 14 A -44 )
MET( 14 A -43 )
GLU( 14 A -42 )
VAL( 14 A -41 )
GLU( 14 A -40 )
VAL( 14 A -39 )
ASP( 14 A -38 )
GLY( 14 A -37 )
GLN( 14 A -36 )
LYS( 14 A -35 )
PHE( 14 A -34 )
GLN( 14 A -33 )
GLY( 14 A -32 )
ALA( 14 A -31 )
GLY( 14 A -30 )
SER( 14 A -29 )
ASN( 14 A -28 )
LYS( 14 A -27 )
LYS( 14 A -26 )
VAL( 14 A -25 )
ALA( 14 A -24 )
LYS( 14 A -23 )
ALA( 14 A -22 )
TYR( 14 A -21 )
ALA( 14 A -20 )
ALA( 14 A -19 )
LEU( 14 A -18 )
ALA( 14 A -17 )
ALA( 14 A -16 )
LEU( 14 A -15 )
GLU( 14 A -14 )
LYS( 14 A -13 )
LEU( 14 A -12 )
PHE( 14 A -11 )
PRO( 14 A -10 )
ASP( 14 A -9 )
THR( 14 A -8 )
PRO( 14 A -7 )
LEU( 14 A -6 )
ALA( 14 A -5 )
LEU( 14 A -4 )
ASP( 14 A -3 )
ALA( 14 A -2 )
ASN( 14 A -1 )
LYS( 14 A 0 )
MET( 15 A -90 )
GLY( 15 A -89 )
HIS( 15 A -88 )
HIS( 15 A -87 )
HIS( 15 A -86 )
HIS( 15 A -85 )
HIS( 15 A -84 )
HIS( 15 A -83 )
SER( 15 A -82 )
HIS( 15 A -81 )
MET( 15 A -80 )
LEU( 15 A -79 )
THR( 15 A -78 )
LYS( 15 A -77 )
HIS( 15 A -76 )
GLY( 15 A -75 )
LYS( 15 A -74 )
ASN( 15 A -73 )
PRO( 15 A -72 )
VAL( 15 A -71 )
MET( 15 A -70 )
GLU( 15 A -69 )
LEU( 15 A -68 )
ASN( 15 A -67 )
GLU( 15 A -66 )
LYS( 15 A -65 )
ARG( 15 A -64 )
ARG( 15 A -63 )
GLY( 15 A -62 )
LEU( 15 A -61 )
LYS( 15 A -60 )
TYR( 15 A -59 )
GLU( 15 A -58 )
LEU( 15 A -57 )
ILE( 15 A -56 )
SER( 15 A -55 )
GLU( 15 A -54 )
THR( 15 A -53 )
GLY( 15 A -52 )
GLY( 15 A -51 )
SER( 15 A -50 )
HIS( 15 A -49 )
ASP( 15 A -48 )
LYS( 15 A -47 )
ARG( 15 A -46 )
PHE( 15 A -45 )
VAL( 15 A -44 )
MET( 15 A -43 )
GLU( 15 A -42 )
VAL( 15 A -41 )
GLU( 15 A -40 )
VAL( 15 A -39 )
ASP( 15 A -38 )
GLY( 15 A -37 )
GLN( 15 A -36 )
LYS( 15 A -35 )
PHE( 15 A -34 )
GLN( 15 A -33 )
GLY( 15 A -32 )
ALA( 15 A -31 )
GLY( 15 A -30 )
SER( 15 A -29 )
ASN( 15 A -28 )
LYS( 15 A -27 )
LYS( 15 A -26 )
VAL( 15 A -25 )
ALA( 15 A -24 )
LYS( 15 A -23 )
ALA( 15 A -22 )
TYR( 15 A -21 )
ALA( 15 A -20 )
ALA( 15 A -19 )
LEU( 15 A -18 )
ALA( 15 A -17 )
ALA( 15 A -16 )
LEU( 15 A -15 )
GLU( 15 A -14 )
LYS( 15 A -13 )
LEU( 15 A -12 )
PHE( 15 A -11 )
PRO( 15 A -10 )
ASP( 15 A -9 )
THR( 15 A -8 )
PRO( 15 A -7 )
LEU( 15 A -6 )
ALA( 15 A -5 )
LEU( 15 A -4 )
ASP( 15 A -3 )
ALA( 15 A -2 )
ASN( 15 A -1 )
LYS( 15 A 0 )
MET( 16 A -90 )
GLY( 16 A -89 )
HIS( 16 A -88 )
HIS( 16 A -87 )
HIS( 16 A -86 )
HIS( 16 A -85 )
HIS( 16 A -84 )
HIS( 16 A -83 )
SER( 16 A -82 )
HIS( 16 A -81 )
MET( 16 A -80 )
LEU( 16 A -79 )
THR( 16 A -78 )
LYS( 16 A -77 )
HIS( 16 A -76 )
GLY( 16 A -75 )
LYS( 16 A -74 )
ASN( 16 A -73 )
PRO( 16 A -72 )
VAL( 16 A -71 )
MET( 16 A -70 )
GLU( 16 A -69 )
LEU( 16 A -68 )
ASN( 16 A -67 )
GLU( 16 A -66 )
LYS( 16 A -65 )
ARG( 16 A -64 )
ARG( 16 A -63 )
GLY( 16 A -62 )
LEU( 16 A -61 )
LYS( 16 A -60 )
TYR( 16 A -59 )
GLU( 16 A -58 )
LEU( 16 A -57 )
ILE( 16 A -56 )
SER( 16 A -55 )
GLU( 16 A -54 )
THR( 16 A -53 )
GLY( 16 A -52 )
GLY( 16 A -51 )
SER( 16 A -50 )
HIS( 16 A -49 )
ASP( 16 A -48 )
LYS( 16 A -47 )
ARG( 16 A -46 )
PHE( 16 A -45 )
VAL( 16 A -44 )
MET( 16 A -43 )
GLU( 16 A -42 )
VAL( 16 A -41 )
GLU( 16 A -40 )
VAL( 16 A -39 )
ASP( 16 A -38 )
GLY( 16 A -37 )
GLN( 16 A -36 )
LYS( 16 A -35 )
PHE( 16 A -34 )
GLN( 16 A -33 )
GLY( 16 A -32 )
ALA( 16 A -31 )
GLY( 16 A -30 )
SER( 16 A -29 )
ASN( 16 A -28 )
LYS( 16 A -27 )
LYS( 16 A -26 )
VAL( 16 A -25 )
ALA( 16 A -24 )
LYS( 16 A -23 )
ALA( 16 A -22 )
TYR( 16 A -21 )
ALA( 16 A -20 )
ALA( 16 A -19 )
LEU( 16 A -18 )
ALA( 16 A -17 )
ALA( 16 A -16 )
LEU( 16 A -15 )
GLU( 16 A -14 )
LYS( 16 A -13 )
LEU( 16 A -12 )
PHE( 16 A -11 )
PRO( 16 A -10 )
ASP( 16 A -9 )
THR( 16 A -8 )
PRO( 16 A -7 )
LEU( 16 A -6 )
ALA( 16 A -5 )
LEU( 16 A -4 )
ASP( 16 A -3 )
ALA( 16 A -2 )
ASN( 16 A -1 )
LYS( 16 A 0 )
MET( 17 A -90 )
GLY( 17 A -89 )
HIS( 17 A -88 )
HIS( 17 A -87 )
HIS( 17 A -86 )
HIS( 17 A -85 )
HIS( 17 A -84 )
HIS( 17 A -83 )
SER( 17 A -82 )
HIS( 17 A -81 )
MET( 17 A -80 )
LEU( 17 A -79 )
THR( 17 A -78 )
LYS( 17 A -77 )
HIS( 17 A -76 )
GLY( 17 A -75 )
LYS( 17 A -74 )
ASN( 17 A -73 )
PRO( 17 A -72 )
VAL( 17 A -71 )
MET( 17 A -70 )
GLU( 17 A -69 )
LEU( 17 A -68 )
ASN( 17 A -67 )
GLU( 17 A -66 )
LYS( 17 A -65 )
ARG( 17 A -64 )
ARG( 17 A -63 )
GLY( 17 A -62 )
LEU( 17 A -61 )
LYS( 17 A -60 )
TYR( 17 A -59 )
GLU( 17 A -58 )
LEU( 17 A -57 )
ILE( 17 A -56 )
SER( 17 A -55 )
GLU( 17 A -54 )
THR( 17 A -53 )
GLY( 17 A -52 )
GLY( 17 A -51 )
SER( 17 A -50 )
HIS( 17 A -49 )
ASP( 17 A -48 )
LYS( 17 A -47 )
ARG( 17 A -46 )
PHE( 17 A -45 )
VAL( 17 A -44 )
MET( 17 A -43 )
GLU( 17 A -42 )
VAL( 17 A -41 )
GLU( 17 A -40 )
VAL( 17 A -39 )
ASP( 17 A -38 )
GLY( 17 A -37 )
GLN( 17 A -36 )
LYS( 17 A -35 )
PHE( 17 A -34 )
GLN( 17 A -33 )
GLY( 17 A -32 )
ALA( 17 A -31 )
GLY( 17 A -30 )
SER( 17 A -29 )
ASN( 17 A -28 )
LYS( 17 A -27 )
LYS( 17 A -26 )
VAL( 17 A -25 )
ALA( 17 A -24 )
LYS( 17 A -23 )
ALA( 17 A -22 )
TYR( 17 A -21 )
ALA( 17 A -20 )
ALA( 17 A -19 )
LEU( 17 A -18 )
ALA( 17 A -17 )
ALA( 17 A -16 )
LEU( 17 A -15 )
GLU( 17 A -14 )
LYS( 17 A -13 )
LEU( 17 A -12 )
PHE( 17 A -11 )
PRO( 17 A -10 )
ASP( 17 A -9 )
THR( 17 A -8 )
PRO( 17 A -7 )
LEU( 17 A -6 )
ALA( 17 A -5 )
LEU( 17 A -4 )
ASP( 17 A -3 )
ALA( 17 A -2 )
ASN( 17 A -1 )
LYS( 17 A 0 )
MET( 18 A -90 )
GLY( 18 A -89 )
HIS( 18 A -88 )
HIS( 18 A -87 )
HIS( 18 A -86 )
HIS( 18 A -85 )
HIS( 18 A -84 )
HIS( 18 A -83 )
SER( 18 A -82 )
HIS( 18 A -81 )
MET( 18 A -80 )
LEU( 18 A -79 )
THR( 18 A -78 )
LYS( 18 A -77 )
HIS( 18 A -76 )
GLY( 18 A -75 )
LYS( 18 A -74 )
ASN( 18 A -73 )
PRO( 18 A -72 )
VAL( 18 A -71 )
MET( 18 A -70 )
GLU( 18 A -69 )
LEU( 18 A -68 )
ASN( 18 A -67 )
GLU( 18 A -66 )
LYS( 18 A -65 )
ARG( 18 A -64 )
ARG( 18 A -63 )
GLY( 18 A -62 )
LEU( 18 A -61 )
LYS( 18 A -60 )
TYR( 18 A -59 )
GLU( 18 A -58 )
LEU( 18 A -57 )
ILE( 18 A -56 )
SER( 18 A -55 )
GLU( 18 A -54 )
THR( 18 A -53 )
GLY( 18 A -52 )
GLY( 18 A -51 )
SER( 18 A -50 )
HIS( 18 A -49 )
ASP( 18 A -48 )
LYS( 18 A -47 )
ARG( 18 A -46 )
PHE( 18 A -45 )
VAL( 18 A -44 )
MET( 18 A -43 )
GLU( 18 A -42 )
VAL( 18 A -41 )
GLU( 18 A -40 )
VAL( 18 A -39 )
ASP( 18 A -38 )
GLY( 18 A -37 )
GLN( 18 A -36 )
LYS( 18 A -35 )
PHE( 18 A -34 )
GLN( 18 A -33 )
GLY( 18 A -32 )
ALA( 18 A -31 )
GLY( 18 A -30 )
SER( 18 A -29 )
ASN( 18 A -28 )
LYS( 18 A -27 )
LYS( 18 A -26 )
VAL( 18 A -25 )
ALA( 18 A -24 )
LYS( 18 A -23 )
ALA( 18 A -22 )
TYR( 18 A -21 )
ALA( 18 A -20 )
ALA( 18 A -19 )
LEU( 18 A -18 )
ALA( 18 A -17 )
ALA( 18 A -16 )
LEU( 18 A -15 )
GLU( 18 A -14 )
LYS( 18 A -13 )
LEU( 18 A -12 )
PHE( 18 A -11 )
PRO( 18 A -10 )
ASP( 18 A -9 )
THR( 18 A -8 )
PRO( 18 A -7 )
LEU( 18 A -6 )
ALA( 18 A -5 )
LEU( 18 A -4 )
ASP( 18 A -3 )
ALA( 18 A -2 )
ASN( 18 A -1 )
LYS( 18 A 0 )
MET( 19 A -90 )
GLY( 19 A -89 )
HIS( 19 A -88 )
HIS( 19 A -87 )
HIS( 19 A -86 )
HIS( 19 A -85 )
HIS( 19 A -84 )
HIS( 19 A -83 )
SER( 19 A -82 )
HIS( 19 A -81 )
MET( 19 A -80 )
LEU( 19 A -79 )
THR( 19 A -78 )
LYS( 19 A -77 )
HIS( 19 A -76 )
GLY( 19 A -75 )
LYS( 19 A -74 )
ASN( 19 A -73 )
PRO( 19 A -72 )
VAL( 19 A -71 )
MET( 19 A -70 )
GLU( 19 A -69 )
LEU( 19 A -68 )
ASN( 19 A -67 )
GLU( 19 A -66 )
LYS( 19 A -65 )
ARG( 19 A -64 )
ARG( 19 A -63 )
GLY( 19 A -62 )
LEU( 19 A -61 )
LYS( 19 A -60 )
TYR( 19 A -59 )
GLU( 19 A -58 )
LEU( 19 A -57 )
ILE( 19 A -56 )
SER( 19 A -55 )
GLU( 19 A -54 )
THR( 19 A -53 )
GLY( 19 A -52 )
GLY( 19 A -51 )
SER( 19 A -50 )
HIS( 19 A -49 )
ASP( 19 A -48 )
LYS( 19 A -47 )
ARG( 19 A -46 )
PHE( 19 A -45 )
VAL( 19 A -44 )
MET( 19 A -43 )
GLU( 19 A -42 )
VAL( 19 A -41 )
GLU( 19 A -40 )
VAL( 19 A -39 )
ASP( 19 A -38 )
GLY( 19 A -37 )
GLN( 19 A -36 )
LYS( 19 A -35 )
PHE( 19 A -34 )
GLN( 19 A -33 )
GLY( 19 A -32 )
ALA( 19 A -31 )
GLY( 19 A -30 )
SER( 19 A -29 )
ASN( 19 A -28 )
LYS( 19 A -27 )
LYS( 19 A -26 )
VAL( 19 A -25 )
ALA( 19 A -24 )
LYS( 19 A -23 )
ALA( 19 A -22 )
TYR( 19 A -21 )
ALA( 19 A -20 )
ALA( 19 A -19 )
LEU( 19 A -18 )
ALA( 19 A -17 )
ALA( 19 A -16 )
LEU( 19 A -15 )
GLU( 19 A -14 )
LYS( 19 A -13 )
LEU( 19 A -12 )
PHE( 19 A -11 )
PRO( 19 A -10 )
ASP( 19 A -9 )
THR( 19 A -8 )
PRO( 19 A -7 )
LEU( 19 A -6 )
ALA( 19 A -5 )
LEU( 19 A -4 )
ASP( 19 A -3 )
ALA( 19 A -2 )
ASN( 19 A -1 )
LYS( 19 A 0 )
MET( 20 A -90 )
GLY( 20 A -89 )
HIS( 20 A -88 )
HIS( 20 A -87 )
HIS( 20 A -86 )
HIS( 20 A -85 )
HIS( 20 A -84 )
HIS( 20 A -83 )
SER( 20 A -82 )
HIS( 20 A -81 )
MET( 20 A -80 )
LEU( 20 A -79 )
THR( 20 A -78 )
LYS( 20 A -77 )
HIS( 20 A -76 )
GLY( 20 A -75 )
LYS( 20 A -74 )
ASN( 20 A -73 )
PRO( 20 A -72 )
VAL( 20 A -71 )
MET( 20 A -70 )
GLU( 20 A -69 )
LEU( 20 A -68 )
ASN( 20 A -67 )
GLU( 20 A -66 )
LYS( 20 A -65 )
ARG( 20 A -64 )
ARG( 20 A -63 )
GLY( 20 A -62 )
LEU( 20 A -61 )
LYS( 20 A -60 )
TYR( 20 A -59 )
GLU( 20 A -58 )
LEU( 20 A -57 )
ILE( 20 A -56 )
SER( 20 A -55 )
GLU( 20 A -54 )
THR( 20 A -53 )
GLY( 20 A -52 )
GLY( 20 A -51 )
SER( 20 A -50 )
HIS( 20 A -49 )
ASP( 20 A -48 )
LYS( 20 A -47 )
ARG( 20 A -46 )
PHE( 20 A -45 )
VAL( 20 A -44 )
MET( 20 A -43 )
GLU( 20 A -42 )
VAL( 20 A -41 )
GLU( 20 A -40 )
VAL( 20 A -39 )
ASP( 20 A -38 )
GLY( 20 A -37 )
GLN( 20 A -36 )
LYS( 20 A -35 )
PHE( 20 A -34 )
GLN( 20 A -33 )
GLY( 20 A -32 )
ALA( 20 A -31 )
GLY( 20 A -30 )
SER( 20 A -29 )
ASN( 20 A -28 )
LYS( 20 A -27 )
LYS( 20 A -26 )
VAL( 20 A -25 )
ALA( 20 A -24 )
LYS( 20 A -23 )
ALA( 20 A -22 )
TYR( 20 A -21 )
ALA( 20 A -20 )
ALA( 20 A -19 )
LEU( 20 A -18 )
ALA( 20 A -17 )
ALA( 20 A -16 )
LEU( 20 A -15 )
GLU( 20 A -14 )
LYS( 20 A -13 )
LEU( 20 A -12 )
PHE( 20 A -11 )
PRO( 20 A -10 )
ASP( 20 A -9 )
THR( 20 A -8 )
PRO( 20 A -7 )
LEU( 20 A -6 )
ALA( 20 A -5 )
LEU( 20 A -4 )
ASP( 20 A -3 )
ALA( 20 A -2 )
ASN( 20 A -1 )
LYS( 20 A 0 )
PDB Chain_ID: A
1 15
SEQRES: MET GLY HIS HIS HIS HIS HIS HIS SER HIS MET LEU THR LYS HIS
COORDS: ... ... ... ... ... ... ... ... ... ... ... ... ... ... ...
16 30
SEQRES: GLY LYS ASN PRO VAL MET GLU LEU ASN GLU LYS ARG ARG GLY LEU
COORDS: ... ... ... ... ... ... ... ... ... ... ... ... ... ... ...
31 45
SEQRES: LYS TYR GLU LEU ILE SER GLU THR GLY GLY SER HIS ASP LYS ARG
COORDS: ... ... ... ... ... ... ... ... ... ... ... ... ... ... ...
46 60
SEQRES: PHE VAL MET GLU VAL GLU VAL ASP GLY GLN LYS PHE GLN GLY ALA
COORDS: ... ... ... ... ... ... ... ... ... ... ... ... ... ... ...
61 75
SEQRES: GLY SER ASN LYS LYS VAL ALA LYS ALA TYR ALA ALA LEU ALA ALA
COORDS: ... ... ... ... ... ... ... ... ... ... ... ... ... ... ...
76 90
SEQRES: LEU GLU LYS LEU PHE PRO ASP THR PRO LEU ALA LEU ASP ALA ASN
COORDS: ... ... ... ... ... ... ... ... ... ... ... ... ... ... ...
91 105
SEQRES: LYS MET GLY HIS HIS HIS HIS HIS HIS SER HIS MET LEU THR LYS
COORDS: ... MET GLY HIS HIS HIS HIS HIS HIS SER HIS MET LEU THR LYS
1 14
106 120
SEQRES: HIS GLY LYS ASN PRO VAL MET GLU LEU ASN GLU LYS ARG ARG GLY
COORDS: HIS GLY LYS ASN PRO VAL MET GLU LEU ASN GLU LYS ARG ARG GLY
15 29
121 135
SEQRES: LEU LYS TYR GLU LEU ILE SER GLU THR GLY GLY SER HIS ASP LYS
COORDS: LEU LYS TYR GLU LEU ILE SER GLU THR GLY GLY SER HIS ASP LYS
30 44
136 150
SEQRES: ARG PHE VAL MET GLU VAL GLU VAL ASP GLY GLN LYS PHE GLN GLY
COORDS: ARG PHE VAL MET GLU VAL GLU VAL ASP GLY GLN LYS PHE GLN GLY
45 59
151 165
SEQRES: ALA GLY SER ASN LYS LYS VAL ALA LYS ALA TYR ALA ALA LEU ALA
COORDS: ALA GLY SER ASN LYS LYS VAL ALA LYS ALA TYR ALA ALA LEU ALA
60 74
166 180
SEQRES: ALA LEU GLU LYS LEU PHE PRO ASP THR PRO LEU ALA LEU ASP ALA
COORDS: ALA LEU GLU LYS LEU PHE PRO ASP THR PRO LEU ALA LEU ASP ALA
75 89
181 182
SEQRES: ASN LYS
COORDS: ASN LYS
90 91
==> The following residues have missing atoms:
RES MOD#C SEQ ATOMS
GLU( 1 A 22) HE2
GLU( 1 A 25) HE2
GLU( 1 A 33) HE2
GLU( 1 A 37) HE2
ASP( 1 A 43) HD2
GLU( 1 A 49) HE2
GLU( 1 A 51) HE2
ASP( 1 A 53) HD2
GLU( 1 A 77) HE2
ASP( 1 A 82) HD2
ASP( 1 A 88) HD2
GLU( 2 A 22) HE2
GLU( 2 A 25) HE2
GLU( 2 A 33) HE2
GLU( 2 A 37) HE2
ASP( 2 A 43) HD2
GLU( 2 A 49) HE2
GLU( 2 A 51) HE2
ASP( 2 A 53) HD2
GLU( 2 A 77) HE2
ASP( 2 A 82) HD2
ASP( 2 A 88) HD2
GLU( 3 A 22) HE2
GLU( 3 A 25) HE2
GLU( 3 A 33) HE2
GLU( 3 A 37) HE2
ASP( 3 A 43) HD2
GLU( 3 A 49) HE2
GLU( 3 A 51) HE2
ASP( 3 A 53) HD2
GLU( 3 A 77) HE2
ASP( 3 A 82) HD2
ASP( 3 A 88) HD2
GLU( 4 A 22) HE2
GLU( 4 A 25) HE2
GLU( 4 A 33) HE2
GLU( 4 A 37) HE2
ASP( 4 A 43) HD2
GLU( 4 A 49) HE2
GLU( 4 A 51) HE2
ASP( 4 A 53) HD2
GLU( 4 A 77) HE2
ASP( 4 A 82) HD2
ASP( 4 A 88) HD2
GLU( 5 A 22) HE2
GLU( 5 A 25) HE2
GLU( 5 A 33) HE2
GLU( 5 A 37) HE2
ASP( 5 A 43) HD2
GLU( 5 A 49) HE2
GLU( 5 A 51) HE2
ASP( 5 A 53) HD2
GLU( 5 A 77) HE2
ASP( 5 A 82) HD2
ASP( 5 A 88) HD2
GLU( 6 A 22) HE2
GLU( 6 A 25) HE2
GLU( 6 A 33) HE2
GLU( 6 A 37) HE2
ASP( 6 A 43) HD2
GLU( 6 A 49) HE2
GLU( 6 A 51) HE2
ASP( 6 A 53) HD2
GLU( 6 A 77) HE2
ASP( 6 A 82) HD2
ASP( 6 A 88) HD2
GLU( 7 A 22) HE2
GLU( 7 A 25) HE2
GLU( 7 A 33) HE2
GLU( 7 A 37) HE2
ASP( 7 A 43) HD2
GLU( 7 A 49) HE2
GLU( 7 A 51) HE2
ASP( 7 A 53) HD2
GLU( 7 A 77) HE2
ASP( 7 A 82) HD2
ASP( 7 A 88) HD2
GLU( 8 A 22) HE2
GLU( 8 A 25) HE2
GLU( 8 A 33) HE2
GLU( 8 A 37) HE2
ASP( 8 A 43) HD2
GLU( 8 A 49) HE2
GLU( 8 A 51) HE2
ASP( 8 A 53) HD2
GLU( 8 A 77) HE2
ASP( 8 A 82) HD2
ASP( 8 A 88) HD2
GLU( 9 A 22) HE2
GLU( 9 A 25) HE2
GLU( 9 A 33) HE2
GLU( 9 A 37) HE2
ASP( 9 A 43) HD2
GLU( 9 A 49) HE2
GLU( 9 A 51) HE2
ASP( 9 A 53) HD2
GLU( 9 A 77) HE2
ASP( 9 A 82) HD2
ASP( 9 A 88) HD2
GLU( 10 A 22) HE2
GLU( 10 A 25) HE2
GLU( 10 A 33) HE2
GLU( 10 A 37) HE2
ASP( 10 A 43) HD2
GLU( 10 A 49) HE2
GLU( 10 A 51) HE2
ASP( 10 A 53) HD2
GLU( 10 A 77) HE2
ASP( 10 A 82) HD2
ASP( 10 A 88) HD2
GLU( 11 A 22) HE2
GLU( 11 A 25) HE2
GLU( 11 A 33) HE2
GLU( 11 A 37) HE2
ASP( 11 A 43) HD2
GLU( 11 A 49) HE2
GLU( 11 A 51) HE2
ASP( 11 A 53) HD2
GLU( 11 A 77) HE2
ASP( 11 A 82) HD2
ASP( 11 A 88) HD2
GLU( 12 A 22) HE2
GLU( 12 A 25) HE2
GLU( 12 A 33) HE2
GLU( 12 A 37) HE2
ASP( 12 A 43) HD2
GLU( 12 A 49) HE2
GLU( 12 A 51) HE2
ASP( 12 A 53) HD2
GLU( 12 A 77) HE2
ASP( 12 A 82) HD2
ASP( 12 A 88) HD2
GLU( 13 A 22) HE2
GLU( 13 A 25) HE2
GLU( 13 A 33) HE2
GLU( 13 A 37) HE2
ASP( 13 A 43) HD2
GLU( 13 A 49) HE2
GLU( 13 A 51) HE2
ASP( 13 A 53) HD2
GLU( 13 A 77) HE2
ASP( 13 A 82) HD2
ASP( 13 A 88) HD2
GLU( 14 A 22) HE2
GLU( 14 A 25) HE2
GLU( 14 A 33) HE2
GLU( 14 A 37) HE2
ASP( 14 A 43) HD2
GLU( 14 A 49) HE2
GLU( 14 A 51) HE2
ASP( 14 A 53) HD2
GLU( 14 A 77) HE2
ASP( 14 A 82) HD2
ASP( 14 A 88) HD2
GLU( 15 A 22) HE2
GLU( 15 A 25) HE2
GLU( 15 A 33) HE2
GLU( 15 A 37) HE2
ASP( 15 A 43) HD2
GLU( 15 A 49) HE2
GLU( 15 A 51) HE2
ASP( 15 A 53) HD2
GLU( 15 A 77) HE2
ASP( 15 A 82) HD2
ASP( 15 A 88) HD2
GLU( 16 A 22) HE2
GLU( 16 A 25) HE2
GLU( 16 A 33) HE2
GLU( 16 A 37) HE2
ASP( 16 A 43) HD2
GLU( 16 A 49) HE2
GLU( 16 A 51) HE2
ASP( 16 A 53) HD2
GLU( 16 A 77) HE2
ASP( 16 A 82) HD2
ASP( 16 A 88) HD2
GLU( 17 A 22) HE2
GLU( 17 A 25) HE2
GLU( 17 A 33) HE2
GLU( 17 A 37) HE2
ASP( 17 A 43) HD2
GLU( 17 A 49) HE2
GLU( 17 A 51) HE2
ASP( 17 A 53) HD2
GLU( 17 A 77) HE2
ASP( 17 A 82) HD2
ASP( 17 A 88) HD2
GLU( 18 A 22) HE2
GLU( 18 A 25) HE2
GLU( 18 A 33) HE2
GLU( 18 A 37) HE2
ASP( 18 A 43) HD2
GLU( 18 A 49) HE2
GLU( 18 A 51) HE2
ASP( 18 A 53) HD2
GLU( 18 A 77) HE2
ASP( 18 A 82) HD2
ASP( 18 A 88) HD2
GLU( 19 A 22) HE2
GLU( 19 A 25) HE2
GLU( 19 A 33) HE2
GLU( 19 A 37) HE2
ASP( 19 A 43) HD2
GLU( 19 A 49) HE2
GLU( 19 A 51) HE2
ASP( 19 A 53) HD2
GLU( 19 A 77) HE2
ASP( 19 A 82) HD2
ASP( 19 A 88) HD2
GLU( 20 A 22) HE2
GLU( 20 A 25) HE2
GLU( 20 A 33) HE2
GLU( 20 A 37) HE2
ASP( 20 A 43) HD2
GLU( 20 A 49) HE2
GLU( 20 A 51) HE2
ASP( 20 A 53) HD2
GLU( 20 A 77) HE2
ASP( 20 A 82) HD2
ASP( 20 A 88) HD2
==> The following residues have extra atoms:
RES MOD#C SEQ ATOMS
LYS( 1 A 91) O2
LYS( 2 A 91) O2
LYS( 3 A 91) O2
LYS( 4 A 91) O2
LYS( 5 A 91) O2
LYS( 6 A 91) O2
LYS( 7 A 91) O2
LYS( 8 A 91) O2
LYS( 9 A 91) O2
LYS( 10 A 91) O2
LYS( 11 A 91) O2
LYS( 12 A 91) O2
LYS( 13 A 91) O2
LYS( 14 A 91) O2
LYS( 15 A 91) O2
LYS( 16 A 91) O2
LYS( 17 A 91) O2
LYS( 18 A 91) O2
LYS( 19 A 91) O2
LYS( 20 A 91) O2
CHECK TERMINAL ATOMS
--------------------
Terminal atom(s) showed in middle of sequence will be deleted:
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A
1H MET 1 A
2H MET 1 A
3H MET 1 A