Detailed results of RPR324_R3Cons_em_bcr3 by PSVS
Output from PDBStat
Constraints analysis
table of NOE constraints
# -------------- SUMMARY OF RESTRAINTS ---------------
# TOTAL NUMBER OF NOE RESTRAINTS : 1792
# INTRA-RESIDUE RESTRAINTS (I=J) : 395
# SEQUENTIAL RESTRAINTS (I-J)=1 : 431
# BACKBONE-BACKBONE : 86
# BACKBONE-SIDE CHAIN : 47
# SIDE CHAIN-SIDE CHAIN : 298
# MEDIUM RANGE RESTRAINTS 1<(I-J)<5 : 486
# BACKBONE-BACKBONE : 93
# BACKBONE-SIDE CHAIN : 142
# SIDE CHAIN-SIDE CHAIN : 251
# LONG RANGE RESTRAINTS (I-J)>=5 : 480
# TOTAL HYDROGEN BOND RESTRAINTS : 0
# LONG RANGE H-BOND RESTR. (I-J)>=5 : 0
# DISULFIDE RESTRAINTS : 0
# INTRA-CHAIN RESTRAINTS : 1792
# 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
THR 2 1 3.5 0.0 1.5 2.0 0.0
SER 3 0 2.5 2.0 0.5 0.0 0.0
THR 4 2 14.5 3.5 3.0 8.0 0.0
PHE 5 4 29.0 2.0 7.5 19.5 0.0
ASP 6 0 7.0 2.0 3.0 2.0 0.0
ARG 7 9 14.5 2.5 4.5 7.5 0.0
VAL 8 5 25.5 4.5 8.0 13.0 0.0
ALA 9 1 20.0 6.5 8.5 5.0 0.0
THR 10 3 16.5 7.5 5.0 4.0 0.0
ILE 11 10 21.5 7.0 5.5 9.0 0.0
ILE 12 8 16.5 5.0 4.5 7.0 0.0
ALA 13 1 15.5 5.0 3.5 7.0 0.0
GLU 14 4 7.5 4.0 3.0 0.5 0.0
THR 15 3 13.0 3.0 3.0 7.0 0.0
CYS 16 0 7.5 3.0 4.5 0.0 0.0
ASP 17 0 3.5 2.5 1.0 0.0 0.0
ILE 18 10 18.0 6.0 6.5 5.5 0.0
PRO 19 0 13.0 7.0 5.5 0.5 0.0
ARG 20 10 20.5 4.5 5.0 11.0 0.0
GLU 21 4 11.5 8.0 3.5 0.0 0.0
THR 22 2 13.5 8.0 5.5 0.0 0.0
ILE 23 8 26.0 5.5 7.0 13.5 0.0
THR 24 2 14.5 8.0 3.5 3.0 0.0
PRO 25 0 17.0 7.0 0.5 9.5 0.0
GLU 26 6 10.0 4.5 1.5 4.0 0.0
SER 27 1 11.0 4.0 2.0 5.0 0.0
HIS 28 1 21.5 3.5 9.5 8.5 0.0
ALA 29 0 13.5 4.0 4.0 5.5 0.0
ILE 30 8 14.0 2.5 5.5 6.0 0.0
ASP 31 0 6.0 1.5 4.5 0.0 0.0
ASP 32 0 7.5 5.0 1.5 1.0 0.0
LEU 33 10 21.5 6.5 8.0 7.0 0.0
GLY 34 0 5.5 3.5 1.5 0.5 0.0
ILE 35 9 11.0 2.0 4.0 5.0 0.0
ASP 36 0 8.0 3.5 4.5 0.0 0.0
SER 37 0 9.0 6.5 2.0 0.5 0.0
LEU 38 8 11.0 4.0 7.0 0.0 0.0
ASP 39 0 0.0 0.0 0.0 0.0 0.0
PHE 40 7 23.5 1.5 10.5 11.5 0.0
LEU 41 10 9.5 4.0 3.5 2.0 0.0
ASP 42 0 9.0 5.0 1.5 2.5 0.0
ILE 43 7 25.5 5.5 11.5 8.5 0.0
ALA 44 0 17.0 5.0 5.5 6.5 0.0
PHE 45 4 16.5 5.5 10.5 0.5 0.0
ALA 46 0 12.5 4.5 6.5 1.5 0.0
ILE 47 7 32.0 3.0 15.5 13.5 0.0
ASP 48 1 13.5 4.0 6.5 3.0 0.0
LYS 49 16 13.0 4.5 8.5 0.0 0.0
ALA 50 1 15.5 6.5 6.0 3.0 0.0
PHE 51 6 39.5 6.0 14.5 19.0 0.0
GLY 52 0 7.5 4.5 2.0 1.0 0.0
ILE 53 8 39.5 6.5 10.0 23.0 0.0
LYS 54 10 6.0 5.0 0.0 1.0 0.0
LEU 55 7 21.0 4.0 3.0 14.0 0.0
PRO 56 0 7.0 4.0 2.5 0.5 0.0
LEU 57 7 19.5 4.0 5.0 10.5 0.0
GLU 58 3 7.0 6.0 1.0 0.0 0.0
LYS 59 8 11.0 8.5 2.5 0.0 0.0
TRP 60 2 31.0 8.0 6.0 17.0 0.0
THR 61 2 11.5 5.5 6.0 0.0 0.0
GLN 62 11 11.5 5.5 6.0 0.0 0.0
GLU 63 2 15.0 5.5 3.5 6.0 0.0
VAL 64 5 20.5 6.5 4.5 9.5 0.0
ASN 65 6 12.5 4.5 8.0 0.0 0.0
ASP 66 3 8.0 3.0 5.0 0.0 0.0
GLY 67 0 7.0 4.5 2.5 0.0 0.0
LYS 68 20 11.0 5.5 3.0 2.5 0.0
ALA 69 0 13.0 4.5 3.0 5.5 0.0
THR 70 2 8.5 3.5 3.5 1.5 0.0
THR 71 2 8.5 3.0 1.0 4.5 0.0
GLU 72 3 14.0 4.0 6.0 4.0 0.0
GLN 73 3 11.0 4.0 5.0 2.0 0.0
TYR 74 5 14.5 3.5 0.5 10.5 0.0
PHE 75 2 12.5 4.0 2.0 6.5 0.0
VAL 76 5 23.5 3.5 14.0 6.0 0.0
LEU 77 8 25.0 3.5 2.5 19.0 0.0
LYS 78 9 17.0 4.5 5.0 7.5 0.0
ASN 79 0 15.5 5.5 7.0 3.0 0.0
LEU 80 7 25.0 5.0 9.5 10.5 0.0
ALA 81 1 20.0 4.5 7.0 8.5 0.0
ALA 82 1 11.0 3.0 7.5 0.5 0.0
ARG 83 7 21.5 3.5 5.0 13.0 0.0
ILE 84 8 40.0 5.0 16.5 18.5 0.0
ASP 85 3 12.5 4.5 7.0 1.0 0.0
GLU 86 7 11.0 4.5 6.0 0.5 0.0
LEU 87 10 26.0 6.5 8.0 11.5 0.0
VAL 88 5 30.5 8.5 14.5 7.5 0.0
ALA 89 1 11.0 5.0 5.5 0.5 0.0
ALA 90 1 7.0 2.0 5.0 0.0 0.0
LYS 91 14 18.5 5.5 9.0 4.0 0.0
GLY 92 0 7.5 6.5 1.0 0.0 0.0
ALA 93 1 7.0 4.0 3.0 0.0 0.0
LEU 94 6 5.0 5.0 0.0 0.0 0.0
GLU 95 1 5.5 3.5 2.0 0.0 0.0
HIS 96 0 0.0 0.0 0.0 0.0 0.0
HIS 97 0 0.0 0.0 0.0 0.0 0.0
HIS 98 0 0.0 0.0 0.0 0.0 0.0
HIS 99 0 0.0 0.0 0.0 0.0 0.0
HIS 100 0 0.0 0.0 0.0 0.0 0.0
HIS 101 0 0.0 0.0 0.0 0.0 0.0
# TOTAL 395 1397.0 431.0 486.0 480.0 0.0
# TOTAL NUMBER OF RESTRAINTS (CHECKING): 1792.0
List of conformationally-resticting NOE constraints
assign ((resid 68 and name HN )) ( (resid 68 and name HE2 )) 5.50 3.70 0.83
assign ((resid 68 and name HN )) ( (resid 68 and name HE1 )) 5.50 3.70 0.83
assign ((resid 63 and name HA )) ( (resid 66 and name HB1 )) 4.72 2.92 0.71
assign ((resid 88 and name HN )) ( (resid 88 and name HG2* )) 3.63 1.83 0.54
assign ((resid 51 and name HD2 )) ( (resid 88 and name HG2* )) 4.29 2.49 0.64
assign ((resid 85 and name HA )) ( (resid 88 and name HG2* )) 3.94 2.14 0.59
assign ((resid 88 and name HG2* )) ( (resid 89 and name HA )) 3.82 2.02 0.57
assign ((resid 88 and name HA )) ( (resid 88 and name HG2* )) 3.39 1.59 0.51
assign ((resid 53 and name HG2* )) ( (resid 88 and name HG2* )) 4.18 2.38 0.63
assign ((resid 84 and name HG2* )) ( (resid 88 and name HG2* )) 4.42 2.62 0.66
assign ((resid 5 and name HD1 )) ( (resid 77 and name HB2 )) 4.46 2.66 0.67
assign ((resid 25 and name HA )) ( (resid 77 and name HB2 )) 4.28 2.48 0.64
assign ((resid 70 and name HB )) ( (resid 71 and name HN )) 4.18 2.38 0.63
assign ((resid 70 and name HB )) ( (resid 72 and name HN )) 4.71 2.91 0.71
assign ((resid 84 and name HG2* )) ( (resid 85 and name HN )) 3.52 1.72 0.53
assign ((resid 84 and name HG2* )) ( (resid 85 and name HA )) 4.09 2.29 0.61
assign ((resid 81 and name HA )) ( (resid 84 and name HG2* )) 4.30 2.50 0.65
assign ((resid 51 and name HB1 )) ( (resid 84 and name HG2* )) 4.39 2.59 0.66
assign ((resid 51 and name HB2 )) ( (resid 84 and name HG2* )) 4.53 2.73 0.68
assign ((resid 84 and name HG2* )) ( (resid 88 and name HB )) 4.46 2.66 0.67
assign ((resid 84 and name HG2* )) ( (resid 88 and name HG1* )) 3.18 1.38 0.48
assign ((resid 4 and name HG2* )) ( (resid 84 and name HG2* )) 3.21 1.41 0.48
assign ((resid 8 and name HG2* )) ( (resid 84 and name HG2* )) 3.76 1.96 0.56
assign ((resid 53 and name HD1* )) ( (resid 84 and name HG2* )) 3.11 1.31 0.47
assign ((resid 8 and name HN )) ( (resid 84 and name HD1* )) 5.08 3.28 0.76
assign ((resid 81 and name HN )) ( (resid 84 and name HD1* )) 5.34 3.54 0.80
assign ((resid 84 and name HN )) ( (resid 84 and name HD1* )) 3.64 1.84 0.55
assign ((resid 80 and name HA )) ( (resid 84 and name HD1* )) 4.99 3.19 0.75
assign ((resid 81 and name HA )) ( (resid 84 and name HD1* )) 3.53 1.73 0.53
assign ((resid 84 and name HA )) ( (resid 84 and name HD1* )) 4.01 2.21 0.60
assign ((resid 8 and name HB )) ( (resid 84 and name HD1* )) 4.04 2.24 0.61
assign ((resid 80 and name HD1* )) ( (resid 84 and name HD1* )) 3.53 1.73 0.53
assign ((resid 4 and name HG2* )) ( (resid 84 and name HD1* )) 3.47 1.67 0.52
assign ((resid 8 and name HG2* )) ( (resid 84 and name HD1* )) 2.90 1.10 0.44
assign ((resid 47 and name HD1* )) ( (resid 84 and name HD1* )) 3.15 1.35 0.47
assign ((resid 53 and name HD1* )) ( (resid 84 and name HG11 )) 4.18 2.38 0.63
assign ((resid 94 and name HD1* )) ( (resid 95 and name HN )) 4.85 3.05 0.73
assign ((resid 38 and name HN )) ( (resid 38 and name HD1* )) 4.13 2.33 0.62
assign ((resid 94 and name HN )) ( (resid 94 and name HD1* )) 4.37 2.57 0.66
assign ((resid 41 and name HN )) ( (resid 41 and name HD1* )) 3.99 2.19 0.60
assign ((resid 41 and name HD1* )) ( (resid 42 and name HN )) 4.57 2.77 0.69
assign ((resid 53 and name HG11 )) ( (resid 54 and name HA )) 4.64 2.84 0.70
assign ((resid 38 and name HA )) ( (resid 41 and name HD1* )) 3.21 1.41 0.48
assign ((resid 38 and name HB2 )) ( (resid 38 and name HD1* )) 3.36 1.56 0.50
assign ((resid 38 and name HB1 )) ( (resid 38 and name HD1* )) 3.13 1.33 0.47
assign ((resid 41 and name HB1 )) ( (resid 41 and name HD1* )) 3.57 1.77 0.54
assign ((resid 94 and name HB1 )) ( (resid 94 and name HD1* )) 3.56 1.76 0.53
assign ((resid 38 and name HD2* )) ( (resid 40 and name HN )) 5.50 3.70 0.83
assign ((resid 40 and name HN )) ( (resid 41 and name HD2* )) 5.50 3.70 0.83
assign ((resid 37 and name HN )) ( (resid 38 and name HD2* )) 4.71 2.91 0.71
assign ((resid 94 and name HD2* )) ( (resid 95 and name HN )) 4.71 2.91 0.71
assign ((resid 38 and name HN )) ( (resid 38 and name HD2* )) 3.95 2.15 0.59
assign ((resid 94 and name HN )) ( (resid 94 and name HD2* )) 4.36 2.56 0.65
assign ((resid 41 and name HN )) ( (resid 41 and name HD2* )) 3.96 2.16 0.59
assign ((resid 41 and name HD2* )) ( (resid 42 and name HN )) 4.74 2.94 0.71
assign ((resid 38 and name HA )) ( (resid 38 and name HD2* )) 2.99 1.19 0.45
assign ((resid 94 and name HA )) ( (resid 94 and name HD2* )) 3.21 1.41 0.48
assign ((resid 41 and name HA )) ( (resid 41 and name HD2* )) 3.13 1.33 0.47
assign ((resid 36 and name HB2 )) ( (resid 38 and name HD2* )) 5.50 3.70 0.83
assign ((resid 38 and name HB1 )) ( (resid 38 and name HD2* )) 3.20 1.40 0.48
assign ((resid 41 and name HB1 )) ( (resid 41 and name HD2* )) 3.52 1.72 0.53
assign ((resid 24 and name HA )) ( (resid 25 and name HA )) 4.82 3.02 0.72
assign ((resid 24 and name HA )) ( (resid 25 and name HG2 )) 4.72 2.92 0.71
assign ((resid 24 and name HA )) ( (resid 25 and name HG1 )) 4.76 2.96 0.71
assign ((resid 56 and name HA )) ( (resid 57 and name HA )) 4.73 2.93 0.71
assign ((resid 5 and name HD2 )) ( (resid 6 and name HA )) 4.78 2.98 0.72
assign ((resid 6 and name HA )) ( (resid 20 and name HH12 )) 5.00 3.20 0.75
assign ((resid 6 and name HA )) ( (resid 20 and name HH21 )) 5.02 3.22 0.75
assign ((resid 6 and name HA )) ( (resid 20 and name HH22 )) 5.02 3.22 0.75
assign ((resid 5 and name HE1 )) ( (resid 77 and name HA )) 4.54 2.74 0.68
assign ((resid 76 and name HA )) ( (resid 77 and name HA )) 4.77 2.97 0.72
assign ((resid 7 and name HA )) ( (resid 10 and name HB )) 4.70 2.90 0.70
assign ((resid 61 and name HB )) ( (resid 62 and name HA )) 5.05 3.25 0.76
assign ((resid 25 and name HA )) ( (resid 77 and name HA )) 5.36 3.56 0.80
assign ((resid 62 and name HA )) ( (resid 62 and name HG1 )) 3.61 1.81 0.54
assign ((resid 88 and name HA )) ( (resid 89 and name HA )) 5.50 3.70 0.83
assign ((resid 8 and name HA )) ( (resid 11 and name HA )) 4.99 3.19 0.75
assign ((resid 8 and name HA )) ( (resid 11 and name HB )) 3.50 1.70 0.53
assign ((resid 8 and name HA )) ( (resid 11 and name HG12 )) 4.04 2.24 0.61
assign ((resid 8 and name HA )) ( (resid 11 and name HG11 )) 3.41 1.61 0.51
assign ((resid 53 and name HG2* )) ( (resid 88 and name HA )) 3.24 1.44 0.49
assign ((resid 9 and name HA )) ( (resid 12 and name HN )) 4.41 2.61 0.66
assign ((resid 6 and name HA )) ( (resid 9 and name HA )) 5.15 3.35 0.77
assign ((resid 9 and name HA )) ( (resid 12 and name HB )) 4.00 2.20 0.60
assign ((resid 9 and name HA )) ( (resid 13 and name HB* )) 4.87 3.07 0.73
assign ((resid 9 and name HB* )) ( (resid 10 and name HA )) 5.02 3.22 0.75
assign ((resid 10 and name HA )) ( (resid 23 and name HD1* )) 5.39 3.59 0.81
assign ((resid 11 and name HA )) ( (resid 11 and name HG12 )) 3.69 1.89 0.55
assign ((resid 10 and name HG2* )) ( (resid 11 and name HA )) 4.23 2.43 0.63
assign ((resid 11 and name HA )) ( (resid 11 and name HG11 )) 3.89 2.09 0.58
assign ((resid 12 and name HA )) ( (resid 15 and name HB )) 4.45 2.65 0.67
assign ((resid 87 and name HA )) ( (resid 90 and name HN )) 4.33 2.53 0.65
assign ((resid 91 and name HA )) ( (resid 93 and name HN )) 4.84 3.04 0.73
assign ((resid 91 and name HA )) ( (resid 92 and name HA2 )) 4.91 3.11 0.74
assign ((resid 87 and name HA )) ( (resid 88 and name HA )) 4.87 3.07 0.73
assign ((resid 84 and name HA )) ( (resid 87 and name HA )) 5.33 3.53 0.80
assign ((resid 91 and name HA )) ( (resid 91 and name HG2 )) 3.92 2.12 0.59
assign ((resid 53 and name HD1* )) ( (resid 87 and name HA )) 5.00 3.20 0.75
assign ((resid 42 and name HA )) ( (resid 45 and name HN )) 5.00 3.20 0.75
assign ((resid 42 and name HA )) ( (resid 45 and name HB1 )) 3.98 2.18 0.60
assign ((resid 42 and name HA )) ( (resid 45 and name HB2 )) 4.34 2.54 0.65
assign ((resid 15 and name HG2* )) ( (resid 42 and name HA )) 4.59 2.79 0.69
assign ((resid 13 and name HB* )) ( (resid 19 and name HA )) 4.52 2.72 0.68
assign ((resid 18 and name HG2* )) ( (resid 19 and name HA )) 4.35 2.55 0.65
assign ((resid 19 and name HA )) ( (resid 20 and name HA )) 4.51 2.71 0.68
assign ((resid 20 and name HA )) ( (resid 20 and name HD1 )) 4.08 2.28 0.61
assign ((resid 20 and name HA )) ( (resid 23 and name HB )) 4.26 2.46 0.64
assign ((resid 20 and name HA )) ( (resid 23 and name HG11 )) 4.26 2.46 0.64
assign ((resid 13 and name HB* )) ( (resid 20 and name HA )) 3.90 2.10 0.59
assign ((resid 21 and name HA )) ( (resid 23 and name HN )) 4.55 2.75 0.68
assign ((resid 60 and name HH2 )) ( (resid 83 and name HA )) 5.30 3.50 0.80
assign ((resid 83 and name HA )) ( (resid 83 and name HD2 )) 4.59 2.79 0.69
assign ((resid 23 and name HA )) ( (resid 24 and name HG2* )) 4.65 2.85 0.70
assign ((resid 23 and name HA )) ( (resid 33 and name HD1* )) 4.77 2.97 0.72
assign ((resid 23 and name HA )) ( (resid 33 and name HD2* )) 3.99 2.19 0.60
assign ((resid 5 and name HD1 )) ( (resid 25 and name HA )) 5.04 3.24 0.76
assign ((resid 25 and name HA )) ( (resid 78 and name HA )) 4.74 2.94 0.71
assign ((resid 25 and name HA )) ( (resid 77 and name HB1 )) 4.28 2.48 0.64
assign ((resid 25 and name HA )) ( (resid 76 and name HG1* )) 4.86 3.06 0.73
assign ((resid 25 and name HA )) ( (resid 77 and name HD1* )) 5.12 3.32 0.77
assign ((resid 26 and name HA )) ( (resid 76 and name HG1* )) 4.17 2.37 0.63
assign ((resid 27 and name HA )) ( (resid 28 and name HB1 )) 4.81 3.01 0.72
assign ((resid 27 and name HA )) ( (resid 32 and name HB2 )) 5.07 3.27 0.76
assign ((resid 27 and name HA )) ( (resid 33 and name HD1* )) 5.48 3.68 0.82
assign ((resid 30 and name HA )) ( (resid 35 and name HB )) 4.59 2.79 0.69
assign ((resid 30 and name HA )) ( (resid 33 and name HB2 )) 4.67 2.87 0.70
assign ((resid 28 and name HB1 )) ( (resid 31 and name HA )) 4.50 2.70 0.68
assign ((resid 29 and name HA )) ( (resid 33 and name HA )) 4.74 2.94 0.71
assign ((resid 40 and name HA )) ( (resid 40 and name HD1 )) 4.96 3.16 0.74
assign ((resid 40 and name HA )) ( (resid 43 and name HB )) 4.16 2.36 0.62
assign ((resid 43 and name HA )) ( (resid 46 and name HN )) 4.65 2.85 0.70
assign ((resid 15 and name HB )) ( (resid 43 and name HA )) 4.69 2.89 0.70
assign ((resid 43 and name HA )) ( (resid 46 and name HB* )) 3.76 1.96 0.56
assign ((resid 44 and name HA )) ( (resid 47 and name HN )) 4.32 2.52 0.65
assign ((resid 81 and name HA )) ( (resid 82 and name HA )) 5.06 3.26 0.76
assign ((resid 44 and name HA )) ( (resid 47 and name HB )) 3.84 2.04 0.58
assign ((resid 81 and name HA )) ( (resid 84 and name HB )) 3.73 1.93 0.56
assign ((resid 44 and name HA )) ( (resid 55 and name HB2 )) 4.54 2.74 0.68
assign ((resid 80 and name HD1* )) ( (resid 81 and name HA )) 4.62 2.82 0.69
assign ((resid 8 and name HG2* )) ( (resid 81 and name HA )) 3.77 1.97 0.57
assign ((resid 45 and name HA )) ( (resid 49 and name HN )) 4.59 2.79 0.69
assign ((resid 45 and name HA )) ( (resid 48 and name HB2 )) 3.80 2.00 0.57
assign ((resid 44 and name HB* )) ( (resid 45 and name HA )) 4.56 2.76 0.68
assign ((resid 45 and name HB1 )) ( (resid 46 and name HA )) 4.75 2.95 0.71
assign ((resid 82 and name HA )) ( (resid 85 and name HB2 )) 4.31 2.51 0.65
assign ((resid 46 and name HA )) ( (resid 49 and name HB2 )) 3.51 1.71 0.53
assign ((resid 46 and name HA )) ( (resid 49 and name HG1 )) 4.39 2.59 0.66
assign ((resid 47 and name HA )) ( (resid 51 and name HN )) 4.80 3.00 0.72
assign ((resid 47 and name HA )) ( (resid 50 and name HN )) 4.49 2.69 0.67
assign ((resid 85 and name HA )) ( (resid 88 and name HN )) 4.07 2.27 0.61
assign ((resid 85 and name HA )) ( (resid 89 and name HN )) 4.37 2.57 0.66
assign ((resid 48 and name HA )) ( (resid 52 and name HA2 )) 4.76 2.96 0.71
assign ((resid 48 and name HA )) ( (resid 53 and name HG12 )) 4.03 2.23 0.60
assign ((resid 48 and name HA )) ( (resid 53 and name HD1* )) 4.50 2.70 0.68
assign ((resid 77 and name HA )) ( (resid 79 and name HN )) 4.34 2.54 0.65
assign ((resid 5 and name HD1 )) ( (resid 77 and name HA )) 5.07 3.27 0.76
assign ((resid 77 and name HA )) ( (resid 80 and name HB1 )) 3.44 1.64 0.52
assign ((resid 80 and name HA )) ( (resid 80 and name HD1* )) 3.30 1.50 0.50
assign ((resid 77 and name HA )) ( (resid 80 and name HD2* )) 3.57 1.77 0.54
assign ((resid 50 and name HA )) ( (resid 51 and name HD1 )) 4.79 2.99 0.72
assign ((resid 47 and name HA )) ( (resid 50 and name HA )) 5.29 3.49 0.79
assign ((resid 49 and name HB2 )) ( (resid 50 and name HA )) 4.98 3.18 0.75
assign ((resid 49 and name HB1 )) ( (resid 50 and name HA )) 5.32 3.52 0.80
assign ((resid 50 and name HB* )) ( (resid 51 and name HA )) 4.28 2.48 0.64
assign ((resid 51 and name HA )) ( (resid 88 and name HG1* )) 4.66 2.86 0.70
assign ((resid 51 and name HA )) ( (resid 53 and name HG2* )) 4.68 2.88 0.70
assign ((resid 48 and name HA )) ( (resid 53 and name HA )) 5.27 3.47 0.79
assign ((resid 55 and name HB1 )) ( (resid 56 and name HA )) 5.09 3.29 0.76
assign ((resid 57 and name HA )) ( (resid 60 and name HN )) 4.48 2.68 0.67
assign ((resid 57 and name HA )) ( (resid 60 and name HE3 )) 4.50 2.70 0.68
assign ((resid 57 and name HA )) ( (resid 60 and name HB2 )) 4.70 2.90 0.70
assign ((resid 57 and name HA )) ( (resid 60 and name HB1 )) 4.70 2.90 0.70
assign ((resid 58 and name HA )) ( (resid 58 and name HG2 )) 3.68 1.88 0.55
assign ((resid 86 and name HA )) ( (resid 86 and name HG1 )) 3.96 2.16 0.59
assign ((resid 59 and name HA )) ( (resid 62 and name HB1 )) 4.10 2.30 0.62
assign ((resid 86 and name HA )) ( (resid 89 and name HB* )) 3.19 1.39 0.48
assign ((resid 61 and name HA )) ( (resid 64 and name HN )) 4.36 2.56 0.65
assign ((resid 61 and name HA )) ( (resid 64 and name HB )) 3.98 2.18 0.60
assign ((resid 63 and name HA )) ( (resid 68 and name HB2 )) 3.84 2.04 0.58
assign ((resid 62 and name HA )) ( (resid 65 and name HA )) 5.33 3.53 0.80
assign ((resid 68 and name HA )) ( (resid 68 and name HG2 )) 3.43 1.63 0.51
assign ((resid 68 and name HA )) ( (resid 69 and name HA )) 4.60 2.80 0.69
assign ((resid 64 and name HG2* )) ( (resid 69 and name HA )) 4.82 3.02 0.72
assign ((resid 3 and name HB1 )) ( (resid 4 and name HN )) 4.57 2.77 0.69
assign ((resid 72 and name HA )) ( (resid 75 and name HN )) 4.66 2.86 0.70
assign ((resid 73 and name HA )) ( (resid 79 and name HD21 )) 3.60 1.80 0.54
assign ((resid 73 and name HA )) ( (resid 79 and name HD22 )) 4.19 2.39 0.63
assign ((resid 72 and name HA )) ( (resid 73 and name HA )) 4.85 3.05 0.73
assign ((resid 72 and name HB1 )) ( (resid 73 and name HA )) 5.29 3.49 0.79
assign ((resid 73 and name HA )) ( (resid 76 and name HB )) 5.50 3.70 0.83
assign ((resid 5 and name HE1 )) ( (resid 78 and name HA )) 4.93 3.13 0.74
assign ((resid 78 and name HA )) ( (resid 82 and name HN )) 5.50 3.70 0.83
assign ((resid 5 and name HA )) ( (resid 78 and name HA )) 4.85 3.05 0.73
assign ((resid 84 and name HA )) ( (resid 88 and name HN )) 4.71 2.91 0.71
assign ((resid 84 and name HA )) ( (resid 87 and name HN )) 4.28 2.48 0.64
assign ((resid 84 and name HA )) ( (resid 88 and name HG1* )) 4.31 2.51 0.65
assign ((resid 84 and name HA )) ( (resid 87 and name HD1* )) 3.66 1.86 0.55
assign ((resid 89 and name HA )) ( (resid 91 and name HN )) 4.79 2.99 0.72
assign ((resid 88 and name HB )) ( (resid 89 and name HA )) 4.75 2.95 0.71
assign ((resid 93 and name HA )) ( (resid 95 and name HN )) 4.80 3.00 0.72
assign ((resid 92 and name HA1 )) ( (resid 93 and name HA )) 4.87 3.07 0.73
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assign ((resid 26 and name HN )) ( (resid 26 and name HB* )) 3.19 1.39 0.48
assign ((resid 26 and name HN )) ( (resid 26 and name HG* )) 3.17 1.37 0.48
assign ((resid 26 and name HA )) ( (resid 78 and name HE* )) 4.09 2.29 0.61
assign ((resid 26 and name HB* )) ( (resid 27 and name HN )) 3.90 2.10 0.59
assign ((resid 26 and name HG* )) ( (resid 27 and name HN )) 4.11 2.31 0.62
assign ((resid 27 and name HN )) ( (resid 27 and name HB* )) 3.25 1.45 0.49
assign ((resid 27 and name HB* )) ( (resid 32 and name HB1 )) 5.34 3.54 0.80
assign ((resid 27 and name HB* )) ( (resid 33 and name HD1* )) 4.13 2.33 0.62
assign ((resid 27 and name HB* )) ( (resid 77 and name HD1* )) 4.54 2.74 0.68
assign ((resid 28 and name HB2 )) ( (resid 31 and name HB* )) 4.53 2.73 0.68
assign ((resid 28 and name HB1 )) ( (resid 31 and name HB* )) 4.04 2.24 0.61
assign ((resid 28 and name HE1 )) ( (resid 30 and name HG1* )) 3.44 1.64 0.52
assign ((resid 29 and name HB* )) ( (resid 30 and name HG1* )) 3.48 1.68 0.52
assign ((resid 29 and name HB* )) ( (resid 75 and name HB* )) 3.70 1.90 0.56
assign ((resid 30 and name HG2* )) ( (resid 30 and name HG1* )) 3.37 1.57 0.51
assign ((resid 30 and name HG1* )) ( (resid 75 and name HE2 )) 4.23 2.43 0.63
assign ((resid 30 and name HG1* )) ( (resid 75 and name HD2 )) 3.44 1.64 0.52
assign ((resid 36 and name HB* )) ( (resid 37 and name HN )) 3.48 1.68 0.52
assign ((resid 36 and name HB* )) ( (resid 37 and name HB* )) 5.18 3.38 0.78
assign ((resid 36 and name HB* )) ( (resid 38 and name HN )) 4.67 2.87 0.70
assign ((resid 36 and name HB* )) ( (resid 38 and name HB2 )) 3.39 1.59 0.51
assign ((resid 36 and name HB* )) ( (resid 38 and name HD1* )) 4.39 2.59 0.66
assign ((resid 36 and name HB* )) ( (resid 38 and name HD2* )) 4.65 2.85 0.70
assign ((resid 36 and name HB* )) ( (resid 40 and name HN )) 4.88 3.08 0.73
assign ((resid 37 and name HB* )) ( (resid 38 and name HN )) 4.42 2.62 0.66
assign ((resid 38 and name HA )) ( (resid 41 and name HB* )) 4.52 2.72 0.68
assign ((resid 41 and name HB* )) ( (resid 41 and name HD1* )) 3.02 1.22 0.45
assign ((resid 41 and name HB* )) ( (resid 42 and name HN )) 4.09 2.29 0.61
assign ((resid 41 and name HB* )) ( (resid 42 and name HA )) 4.18 2.38 0.63
assign ((resid 42 and name HB* )) ( (resid 43 and name HN )) 3.90 2.10 0.59
assign ((resid 45 and name HA )) ( (resid 49 and name HD* )) 5.34 3.54 0.80
assign ((resid 45 and name HD1 )) ( (resid 49 and name HD* )) 3.86 2.06 0.58
assign ((resid 45 and name HD1 )) ( (resid 49 and name HE* )) 5.30 3.50 0.80
assign ((resid 45 and name HE1 )) ( (resid 49 and name HD* )) 4.55 2.75 0.68
assign ((resid 45 and name HE1 )) ( (resid 49 and name HE* )) 5.34 3.54 0.80
assign ((resid 47 and name HG2* )) ( (resid 84 and name HG1* )) 3.75 1.95 0.56
assign ((resid 49 and name HA )) ( (resid 49 and name HD* )) 4.69 2.89 0.70
assign ((resid 49 and name HA )) ( (resid 49 and name HE* )) 4.83 3.03 0.72
assign ((resid 49 and name HB2 )) ( (resid 49 and name HD* )) 3.39 1.59 0.51
assign ((resid 49 and name HB1 )) ( (resid 49 and name HD* )) 3.47 1.67 0.52
assign ((resid 49 and name HB1 )) ( (resid 49 and name HE* )) 4.72 2.92 0.71
assign ((resid 51 and name HB1 )) ( (resid 91 and name HE* )) 5.20 3.40 0.78
assign ((resid 52 and name HA1 )) ( (resid 91 and name HE* )) 5.34 3.54 0.80
assign ((resid 53 and name HA )) ( (resid 54 and name HB* )) 4.59 2.79 0.69
assign ((resid 53 and name HB )) ( (resid 54 and name HB* )) 5.34 3.54 0.80
assign ((resid 53 and name HB )) ( (resid 87 and name HB* )) 4.03 2.23 0.60
assign ((resid 53 and name HG2* )) ( (resid 87 and name HB* )) 3.81 2.01 0.57
assign ((resid 53 and name HG2* )) ( (resid 91 and name HG* )) 4.72 2.92 0.71
assign ((resid 53 and name HG2* )) ( (resid 91 and name HD* )) 3.60 1.80 0.54
assign ((resid 53 and name HG2* )) ( (resid 91 and name HE* )) 3.87 2.07 0.58
assign ((resid 53 and name HD1* )) ( (resid 84 and name HG1* )) 3.37 1.57 0.51
assign ((resid 54 and name HN )) ( (resid 54 and name HB* )) 3.18 1.38 0.48
assign ((resid 54 and name HN )) ( (resid 54 and name HG* )) 4.30 2.50 0.65
assign ((resid 54 and name HA )) ( (resid 54 and name HG* )) 3.44 1.64 0.52
assign ((resid 54 and name HA )) ( (resid 54 and name HD* )) 4.78 2.98 0.72
assign ((resid 54 and name HB* )) ( (resid 55 and name HN )) 4.44 2.64 0.67
assign ((resid 55 and name HD1* )) ( (resid 84 and name HG1* )) 4.15 2.35 0.62
assign ((resid 56 and name HG1 )) ( (resid 59 and name HE* )) 5.23 3.43 0.78
assign ((resid 57 and name HA )) ( (resid 60 and name HB* )) 3.99 2.19 0.60
assign ((resid 57 and name HD1* )) ( (resid 60 and name HB* )) 4.58 2.78 0.69
assign ((resid 59 and name HA )) ( (resid 59 and name HD* )) 4.62 2.82 0.69
assign ((resid 59 and name HA )) ( (resid 59 and name HE* )) 5.34 3.54 0.80
assign ((resid 59 and name HB1 )) ( (resid 59 and name HD* )) 3.26 1.46 0.49
assign ((resid 59 and name HG* )) ( (resid 59 and name HE* )) 3.22 1.42 0.48
assign ((resid 59 and name HG* )) ( (resid 60 and name HN )) 4.94 3.14 0.74
assign ((resid 59 and name HG* )) ( (resid 60 and name HD1 )) 4.38 2.58 0.66
assign ((resid 59 and name HG* )) ( (resid 63 and name HG* )) 4.60 2.80 0.69
assign ((resid 59 and name HE* )) ( (resid 63 and name HG* )) 4.79 2.99 0.72
assign ((resid 60 and name HB* )) ( (resid 61 and name HN )) 3.88 2.08 0.58
assign ((resid 60 and name HZ2 )) ( (resid 83 and name HB* )) 3.70 1.90 0.56
assign ((resid 60 and name HZ2 )) ( (resid 83 and name HG* )) 4.68 2.88 0.70
assign ((resid 60 and name HH2 )) ( (resid 83 and name HB* )) 3.40 1.60 0.51
assign ((resid 60 and name HH2 )) ( (resid 83 and name HG* )) 4.02 2.22 0.60
assign ((resid 61 and name HG2* )) ( (resid 65 and name HD2* )) 3.23 1.43 0.48
assign ((resid 62 and name HA )) ( (resid 62 and name HE* )) 4.05 2.25 0.61
assign ((resid 62 and name HA )) ( (resid 65 and name HD2* )) 3.80 2.00 0.57
assign ((resid 62 and name HG1 )) ( (resid 62 and name HE* )) 3.41 1.61 0.51
assign ((resid 62 and name HE* )) ( (resid 65 and name HB2 )) 4.12 2.32 0.62
assign ((resid 63 and name HN )) ( (resid 63 and name HB* )) 3.15 1.35 0.47
assign ((resid 63 and name HN )) ( (resid 63 and name HG* )) 3.24 1.44 0.49
assign ((resid 63 and name HA )) ( (resid 66 and name HB* )) 3.95 2.15 0.59
assign ((resid 63 and name HA )) ( (resid 68 and name HE* )) 5.34 3.54 0.80
assign ((resid 63 and name HB* )) ( (resid 64 and name HG2* )) 4.38 2.58 0.66
assign ((resid 63 and name HB* )) ( (resid 65 and name HN )) 5.34 3.54 0.80
assign ((resid 63 and name HB* )) ( (resid 68 and name HN )) 4.63 2.83 0.69
assign ((resid 63 and name HB* )) ( (resid 69 and name HB* )) 3.26 1.46 0.49
assign ((resid 63 and name HB* )) ( (resid 74 and name HE2 )) 4.06 2.26 0.61
assign ((resid 63 and name HG* )) ( (resid 64 and name HN )) 4.40 2.60 0.66
assign ((resid 63 and name HG* )) ( (resid 68 and name HB2 )) 4.78 2.98 0.72
assign ((resid 63 and name HG* )) ( (resid 69 and name HB* )) 4.49 2.69 0.67
assign ((resid 65 and name HN )) ( (resid 65 and name HD2* )) 4.39 2.59 0.66
assign ((resid 65 and name HA )) ( (resid 65 and name HD2* )) 4.66 2.86 0.70
assign ((resid 65 and name HB2 )) ( (resid 65 and name HD2* )) 3.22 1.42 0.48
assign ((resid 65 and name HB1 )) ( (resid 65 and name HD2* )) 3.48 1.68 0.52
assign ((resid 66 and name HN )) ( (resid 66 and name HB* )) 2.96 1.16 0.44
assign ((resid 66 and name HB* )) ( (resid 67 and name HN )) 3.71 1.91 0.56
assign ((resid 66 and name HB* )) ( (resid 68 and name HB2 )) 4.29 2.49 0.64
assign ((resid 66 and name HB* )) ( (resid 68 and name HG2 )) 4.73 2.93 0.71
assign ((resid 66 and name HB* )) ( (resid 68 and name HG1 )) 4.42 2.62 0.66
assign ((resid 66 and name HB* )) ( (resid 68 and name HD* )) 4.62 2.82 0.69
assign ((resid 66 and name HB* )) ( (resid 68 and name HE* )) 4.72 2.92 0.71
assign ((resid 67 and name HA* )) ( (resid 68 and name HA )) 4.68 2.88 0.70
assign ((resid 67 and name HA* )) ( (resid 68 and name HD* )) 5.18 3.38 0.78
assign ((resid 67 and name HA* )) ( (resid 69 and name HN )) 4.67 2.87 0.70
assign ((resid 68 and name HN )) ( (resid 68 and name HD* )) 4.10 2.30 0.62
assign ((resid 68 and name HA )) ( (resid 68 and name HD* )) 3.49 1.69 0.52
assign ((resid 68 and name HA )) ( (resid 68 and name HE* )) 4.68 2.88 0.70
assign ((resid 68 and name HB1 )) ( (resid 68 and name HD* )) 3.59 1.79 0.54
assign ((resid 68 and name HB1 )) ( (resid 68 and name HE* )) 4.74 2.94 0.71
assign ((resid 68 and name HG1 )) ( (resid 68 and name HD* )) 2.58 0.78 0.39
assign ((resid 68 and name HG1 )) ( (resid 68 and name HE* )) 3.65 1.85 0.55
assign ((resid 69 and name HA )) ( (resid 73 and name HE* )) 4.54 2.74 0.68
assign ((resid 69 and name HB* )) ( (resid 73 and name HE* )) 3.58 1.78 0.54
assign ((resid 70 and name HN )) ( (resid 73 and name HB* )) 4.35 2.55 0.65
assign ((resid 70 and name HN )) ( (resid 73 and name HG* )) 5.34 3.54 0.80
assign ((resid 72 and name HA )) ( (resid 75 and name HB* )) 4.50 2.70 0.68
assign ((resid 73 and name HN )) ( (resid 73 and name HG* )) 4.35 2.55 0.65
assign ((resid 73 and name HA )) ( (resid 79 and name HB* )) 4.28 2.48 0.64
assign ((resid 73 and name HB* )) ( (resid 74 and name HN )) 4.17 2.37 0.63
assign ((resid 74 and name HA )) ( (resid 83 and name HG* )) 4.94 3.14 0.74
assign ((resid 74 and name HD1 )) ( (resid 83 and name HB* )) 4.80 3.00 0.72
assign ((resid 74 and name HD1 )) ( (resid 83 and name HG* )) 3.37 1.57 0.51
assign ((resid 74 and name HE1 )) ( (resid 83 and name HG* )) 4.56 2.76 0.68
assign ((resid 76 and name HN )) ( (resid 79 and name HB* )) 4.26 2.46 0.64
assign ((resid 76 and name HB )) ( (resid 79 and name HB* )) 4.60 2.80 0.69
assign ((resid 76 and name HG1* )) ( (resid 78 and name HB* )) 4.05 2.25 0.61
assign ((resid 76 and name HG1* )) ( (resid 78 and name HG* )) 2.91 1.11 0.44
assign ((resid 76 and name HG1* )) ( (resid 78 and name HE* )) 3.54 1.74 0.53
assign ((resid 76 and name HG1* )) ( (resid 79 and name HB* )) 4.59 2.79 0.69
assign ((resid 78 and name HN )) ( (resid 78 and name HG* )) 3.43 1.63 0.51
assign ((resid 78 and name HB* )) ( (resid 78 and name HD2 )) 3.56 1.76 0.53
assign ((resid 78 and name HB* )) ( (resid 78 and name HE* )) 4.53 2.73 0.68
assign ((resid 78 and name HB* )) ( (resid 79 and name HN )) 4.04 2.24 0.61
assign ((resid 78 and name HG* )) ( (resid 78 and name HE* )) 3.13 1.33 0.47
assign ((resid 78 and name HG* )) ( (resid 79 and name HN )) 3.95 2.15 0.59
assign ((resid 78 and name HE* )) ( (resid 79 and name HN )) 4.34 2.54 0.65
assign ((resid 78 and name HE* )) ( (resid 79 and name HD22 )) 4.51 2.71 0.68
assign ((resid 79 and name HB* )) ( (resid 80 and name HN )) 4.17 2.37 0.63
assign ((resid 79 and name HB* )) ( (resid 80 and name HA )) 5.08 3.28 0.76
assign ((resid 80 and name HA )) ( (resid 83 and name HG* )) 4.47 2.67 0.67
assign ((resid 80 and name HD1* )) ( (resid 83 and name HB* )) 3.75 1.95 0.56
assign ((resid 80 and name HD1* )) ( (resid 84 and name HG1* )) 3.68 1.88 0.55
assign ((resid 82 and name HA )) ( (resid 85 and name HB* )) 3.56 1.76 0.53
assign ((resid 83 and name HN )) ( (resid 83 and name HG* )) 3.44 1.64 0.52
assign ((resid 83 and name HB* )) ( (resid 83 and name HD2 )) 3.66 1.86 0.55
assign ((resid 83 and name HB* )) ( (resid 83 and name HE )) 4.67 2.87 0.70
assign ((resid 83 and name HB* )) ( (resid 84 and name HN )) 3.86 2.06 0.58
assign ((resid 83 and name HB* )) ( (resid 84 and name HA )) 4.63 2.83 0.69
assign ((resid 84 and name HN )) ( (resid 84 and name HG1* )) 3.38 1.58 0.51
assign ((resid 84 and name HA )) ( (resid 84 and name HG1* )) 3.36 1.56 0.50
assign ((resid 84 and name HG2* )) ( (resid 87 and name HB* )) 4.61 2.81 0.69
assign ((resid 84 and name HG1* )) ( (resid 85 and name HN )) 4.65 2.85 0.70
assign ((resid 84 and name HG1* )) ( (resid 87 and name HD1* )) 4.09 2.29 0.61
assign ((resid 85 and name HN )) ( (resid 85 and name HB* )) 3.16 1.36 0.47
assign ((resid 85 and name HB* )) ( (resid 86 and name HN )) 3.69 1.89 0.55
assign ((resid 86 and name HA )) ( (resid 86 and name HG* )) 3.46 1.66 0.52
assign ((resid 86 and name HG* )) ( (resid 87 and name HN )) 4.66 2.86 0.70
assign ((resid 86 and name HG* )) ( (resid 89 and name HB* )) 4.96 3.16 0.74
assign ((resid 87 and name HB* )) ( (resid 87 and name HD1* )) 3.30 1.50 0.50
assign ((resid 87 and name HB* )) ( (resid 88 and name HN )) 3.91 2.11 0.59
assign ((resid 87 and name HB* )) ( (resid 88 and name HG1* )) 4.70 2.90 0.70
assign ((resid 88 and name HA )) ( (resid 91 and name HG* )) 4.29 2.49 0.64
assign ((resid 88 and name HA )) ( (resid 91 and name HD* )) 4.17 2.37 0.63
assign ((resid 88 and name HA )) ( (resid 91 and name HE* )) 4.10 2.30 0.62
assign ((resid 88 and name HG1* )) ( (resid 91 and name HE* )) 4.28 2.48 0.64
assign ((resid 89 and name HA )) ( (resid 91 and name HE* )) 5.34 3.54 0.80
assign ((resid 91 and name HN )) ( (resid 91 and name HG* )) 3.31 1.51 0.50
assign ((resid 91 and name HB2 )) ( (resid 91 and name HD* )) 3.72 1.92 0.56
assign ((resid 91 and name HB2 )) ( (resid 91 and name HE* )) 4.82 3.02 0.72
assign ((resid 91 and name HB1 )) ( (resid 91 and name HE* )) 4.43 2.63 0.66
assign ((resid 91 and name HG* )) ( (resid 91 and name HE* )) 3.15 1.35 0.47
assign ((resid 91 and name HG* )) ( (resid 92 and name HN )) 3.64 1.84 0.55
assign ((resid 91 and name HG* )) ( (resid 92 and name HA1 )) 5.34 3.54 0.80
assign ((resid 92 and name HA2 )) ( (resid 95 and name HB* )) 4.55 2.75 0.68
assign ((resid 93 and name HA )) ( (resid 95 and name HB* )) 5.25 3.45 0.79
assign ((resid 94 and name HB* )) ( (resid 95 and name HN )) 3.63 1.83 0.54
assign ((resid 95 and name HN )) ( (resid 95 and name HB* )) 2.95 1.15 0.44
list of removed NOE constraints
18-> ILE 84 HA - ILE 84 HG2* 1.80 4.01 # NoRestrctn I [2.63 3.78] -- intra
33-> ILE 84 HB - ILE 84 HD1* 1.80 3.85 # NoRestrctn I [2.63 3.78] -- intra
65-> THR 24 HA - PRO 25 HD1 1.80 4.36 # NoRestrctn S [2.00 3.95] -- sequential
66-> THR 24 HA - PRO 25 HD2 1.80 4.14 # NoRestrctn S [2.00 3.95] -- sequential
96-> ILE 12 HA - ILE 12 HG2* 1.80 3.82 # NoRestrctn I [2.63 3.78] -- intra
118-> GLU 21 HA - GLU 21 HG1 1.80 4.62 # NoRestrctn I [2.06 4.60] -- intra
133-> ILE 30 HA - ILE 30 HG12 1.80 4.74 # NoRestrctn I [2.06 4.60] -- intra
134-> ILE 30 HA - ILE 30 HG11 1.80 4.74 # NoRestrctn I [2.06 4.60] -- intra
142-> ILE 43 HA - ILE 43 HG2* 1.80 4.15 # NoRestrctn I [2.63 3.78] -- intra
152-> PHE 45 HA - ALA 46 HB* 1.80 6.33 # NoRestrctn S [2.00 6.01] -- sequential
160-> ILE 47 HA - ILE 47 HG11 1.80 4.69 # NoRestrctn I [2.06 4.60] -- intra
193-> LYS 68 HN - ALA 69 HA 1.80 5.91 # NoRestrctn S [2.00 3.99] -- sequential
221-> ILE 18 HA - ILE 18 HG2* 1.80 3.96 # NoRestrctn I [2.63 3.78] -- intra
257-> THR 22 HN - THR 22 HB 1.80 4.84 # NoRestrctn I [2.00 4.30] -- intra
264-> ALA 29 HN - ALA 29 HB* 1.80 3.94 # NoRestrctn I [2.66 3.68] -- intra
280-> ILE 43 HB - ILE 43 HD1* 1.80 4.22 # NoRestrctn I [2.63 3.78] -- intra
281-> ALA 44 HN - ALA 44 HB* 1.80 3.73 # NoRestrctn I [2.66 3.68] -- intra
292-> ALA 46 HN - ALA 46 HB* 1.80 3.69 # NoRestrctn I [2.66 3.68] -- intra
375-> LYS 68 HN - LYS 68 HB1 1.80 4.76 # NoRestrctn I [2.00 4.30] -- intra
384-> LEU 94 HN - LEU 94 HB2 1.80 4.45 # NoRestrctn I [2.00 4.30] -- intra
386-> GLU 14 HN - GLU 14 HB1 1.80 4.43 # NoRestrctn I [2.00 4.30] -- intra
388-> ASP 17 HN - ASP 17 HB1 1.80 4.76 # NoRestrctn I [2.00 4.30] -- intra
419-> LEU 87 HN - LEU 87 HB1 1.80 4.70 # NoRestrctn I [2.00 4.30] -- intra
424-> LYS 91 HN - LYS 91 HB2 1.80 4.34 # NoRestrctn I [2.00 4.30] -- intra
427-> LEU 94 HN - LEU 94 HB1 1.80 4.45 # NoRestrctn I [2.00 4.30] -- intra
506-> ILE 11 HA - ILE 11 HG2* 1.80 3.97 # NoRestrctn I [2.63 3.78] -- intra
540-> ILE 23 HA - ILE 23 HG2* 1.80 3.90 # NoRestrctn I [2.63 3.78] -- intra
561-> ILE 35 HA - ILE 35 HG2* 1.80 4.08 # NoRestrctn I [2.63 3.78] -- intra
579-> ILE 47 HA - ILE 47 HG2* 1.80 4.01 # NoRestrctn I [2.63 3.78] -- intra
591-> ILE 53 HA - ILE 53 HG2* 1.80 3.83 # NoRestrctn I [2.63 3.78] -- intra
625-> GLU 21 HB2 - GLU 21 HG1 1.80 3.31 # NoRestrctn I [1.99 3.26] -- intra
634-> GLU 72 HA - GLU 72 HG1 1.80 4.61 # NoRestrctn I [2.06 4.60] -- intra
654-> GLN 62 HA - GLN 62 HG2 1.80 4.63 # NoRestrctn I [2.06 4.60] -- intra
716-> ILE 30 HB - ILE 30 HD1* 1.80 4.27 # NoRestrctn I [2.63 3.78] -- intra
814-> ILE 18 HA - PRO 19 HD2 1.80 4.01 # NoRestrctn S [2.00 3.95] -- sequential
829-> ILE 18 HA - PRO 19 HD1 1.80 4.01 # NoRestrctn S [2.00 3.95] -- sequential
879-> SER 37 HN - LEU 38 HA 1.80 6.24 # NoRestrctn S [2.00 3.99] -- sequential
882-> LEU 38 HA - LEU 38 HG 1.80 4.84 # NoRestrctn I [2.06 4.26] -- intra
925-> ILE 11 HB - ILE 11 HD1* 1.80 3.96 # NoRestrctn I [2.63 3.78] -- intra
1168-> GLU 63 HN - GLU 63 HB2 1.80 4.30 # NoRestrctn I [2.00 4.30] -- intra
1170-> GLU 63 HN - GLU 63 HB1 1.80 4.30 # NoRestrctn I [2.00 4.30] -- intra
1197-> THR 4 HN - THR 4 HB 1.80 4.77 # NoRestrctn I [2.00 4.30] -- intra
1207-> LEU 55 HN - LEU 55 HB2 1.80 4.31 # NoRestrctn I [2.00 4.30] -- intra
1211-> SER 27 HA - HIS 28 HN 1.80 4.07 # NoRestrctn S [2.00 3.99] -- sequential
1212-> HIS 28 HN - HIS 28 HB2 1.80 4.31 # NoRestrctn I [2.00 4.30] -- intra
1213-> HIS 28 HN - HIS 28 HB1 1.80 4.66 # NoRestrctn I [2.00 4.30] -- intra
1225-> ILE 35 HA - ASP 36 HN 1.80 4.11 # NoRestrctn S [2.00 3.99] -- sequential
1228-> PHE 51 HN - PHE 51 HB2 1.80 4.68 # NoRestrctn I [2.00 4.30] -- intra
1233-> ILE 30 HN - ILE 30 HB 1.80 4.42 # NoRestrctn I [2.00 4.30] -- intra
1236-> THR 61 HN - THR 61 HB 1.80 4.40 # NoRestrctn I [2.00 4.30] -- intra
1241-> ASP 32 HN - ASP 32 HB1 1.80 4.34 # NoRestrctn I [2.00 4.30] -- intra
1242-> ASP 32 HN - ASP 32 HB2 1.80 4.76 # NoRestrctn I [2.00 4.30] -- intra
1257-> GLU 14 HN - GLU 14 HB2 1.80 4.43 # NoRestrctn I [2.00 4.30] -- intra
1261-> CYS 16 HN - ASP 17 HA 1.80 5.57 # NoRestrctn S [2.00 3.99] -- sequential
1263-> CYS 16 HN - CYS 16 HB2 1.80 4.76 # NoRestrctn I [2.00 4.30] -- intra
1264-> CYS 16 HN - CYS 16 HB1 1.80 4.76 # NoRestrctn I [2.00 4.30] -- intra
1269-> SER 27 HN - SER 27 HB1 1.80 4.43 # NoRestrctn I [2.00 4.30] -- intra
1270-> SER 27 HN - SER 27 HB2 1.80 4.43 # NoRestrctn I [2.00 4.30] -- intra
1311-> LEU 33 HN - LEU 33 HB1 1.80 4.52 # NoRestrctn I [2.00 4.30] -- intra
1366-> ASP 17 HA - ILE 18 HN 1.80 4.01 # NoRestrctn S [2.00 3.99] -- sequential
1378-> ASP 17 HN - ASP 17 HB2 1.80 4.76 # NoRestrctn I [2.00 4.30] -- intra
1381-> LYS 91 HN - GLY 92 HA1 1.80 6.33 # NoRestrctn S [2.00 3.99] -- sequential
1382-> LYS 91 HN - GLY 92 HA2 1.80 6.33 # NoRestrctn S [2.00 3.99] -- sequential
1390-> LYS 54 HN - LYS 54 HB1 1.80 4.38 # NoRestrctn I [2.00 4.30] -- intra
1395-> ARG 7 HN - ARG 7 HB2 1.80 4.34 # NoRestrctn I [2.00 4.30] -- intra
1396-> ARG 7 HN - ARG 7 HB1 1.80 4.43 # NoRestrctn I [2.00 4.30] -- intra
1422-> ALA 69 HN - ALA 69 HB* 1.80 3.88 # NoRestrctn I [2.66 3.68] -- intra
1480-> LEU 87 HN - LEU 87 HB2 1.80 4.70 # NoRestrctn I [2.00 4.30] -- intra
1493-> ILE 84 HN - ASP 85 HA 1.80 6.29 # NoRestrctn S [2.00 3.99] -- sequential
1520-> LEU 80 HN - LEU 80 HB1 1.80 4.31 # NoRestrctn I [2.00 4.30] -- intra
1528-> LEU 41 HN - LEU 41 HB1 1.80 4.60 # NoRestrctn I [2.00 4.30] -- intra
1547-> GLU 72 HN - GLU 72 HB1 1.80 4.35 # NoRestrctn I [2.00 4.30] -- intra
1549-> GLU 72 HN - GLU 72 HB2 1.80 4.44 # NoRestrctn I [2.00 4.30] -- intra
1559-> PHE 5 HN - PHE 5 HB2 1.80 4.43 # NoRestrctn I [2.00 4.30] -- intra
1560-> PHE 5 HN - PHE 5 HB1 1.80 4.35 # NoRestrctn I [2.00 4.30] -- intra
1582-> LEU 41 HN - LEU 41 HB2 1.80 4.60 # NoRestrctn I [2.00 4.30] -- intra
1600-> LYS 54 HN - LYS 54 HB2 1.80 4.38 # NoRestrctn I [2.00 4.30] -- intra
1631-> ASN 79 HN - ASN 79 HB2 1.80 4.34 # NoRestrctn I [2.00 4.30] -- intra
1632-> ASN 79 HN - ASN 79 HB1 1.80 4.34 # NoRestrctn I [2.00 4.30] -- intra
1655-> ILE 12 HA - ILE 12 HG1* 1.80 4.21 # NoRestrctn I [2.23 4.01] -- intra
1665-> GLU 14 HA - GLU 14 HG* 1.80 4.08 # NoRestrctn I [2.23 4.01] -- intra
1669-> CYS 16 HN - CYS 16 HB* 1.80 4.07 # NoRestrctn I [2.29 3.93] -- intra
1674-> ASP 17 HN - ASP 17 HB* 1.80 4.17 # NoRestrctn I [2.29 3.93] -- intra
1688-> ARG 20 HB* - ARG 20 HD* 1.80 3.82 # NoRestrctn I [2.53 3.73] -- intra
1714-> ILE 30 HA - ILE 30 HG1* 1.80 4.11 # NoRestrctn I [2.23 4.01] -- intra
1727-> LEU 41 HN - LEU 41 HB* 1.80 3.97 # NoRestrctn I [2.29 3.93] -- intra
1758-> LYS 54 HG* - LYS 54 HE* 1.80 3.81 # NoRestrctn I [2.52 3.73] -- intra
1783-> GLU 63 HA - GLU 63 HG* 1.80 4.13 # NoRestrctn I [2.23 4.01] -- intra
1827-> PHE 75 HN - PHE 75 HB* 1.80 4.24 # NoRestrctn I [2.29 3.93] -- intra
1848-> ARG 83 HN - ARG 83 HB* 1.80 4.19 # NoRestrctn I [2.29 3.93] -- intra
1864-> LEU 87 HN - LEU 87 HB* 1.80 4.12 # NoRestrctn I [2.29 3.93] -- intra
====== TOTAL ======: 91
table of distance constraints violations
Residual Violations greater than 0.10
61-> ASP 36 HB2 - LEU 38 HD2* [ 1.80 6.33] 0.15 0.12 0.00 0.14 0.00 0.00 0.00 0.16 0.00 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.10 - 6 [ 0.10 .. 0.16]
71-> ASP 6 HA - ARG 20 HH12 [ 1.80 5.75] 0.00 0.00 0.00 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.38 0.00 0.00 0.00 0.29 0.00 0.00 0.22 0.00 - 4 [ 0.13 .. 0.38]
686-> THR 10 HG2* - ILE 11 HD1* [ 1.80 3.89] 0.77 0.74 0.59 0.00 0.70 0.00 0.63 0.73 0.71 0.50 0.63 0.00 0.74 0.66 0.00 0.71 0.00 0.00 0.76 0.57 - 14 [ 0.50 .. 0.77]
705-> ARG 20 HD3 - ILE 23 HD1* [ 1.80 5.05] 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.00 0.11 0.06 0.14 0.00 0.00 0.00 0.00 0.08 0.00 0.00 0.06 0.00 - 7 [ 0.03 .. 0.14]
884-> THR 2 HG2* - ASP 6 HB2 [ 1.80 4.76] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.12 .. 0.12]
928-> ILE 12 HD1* - LEU 80 HB2 [ 1.80 5.04] 0.05 0.04 0.13 0.13 0.12 0.34 0.14 0.12 0.10 0.14 0.11 0.05 0.04 0.26 0.08 0.11 0.07 0.01 0.10 0.25 - 20 [ 0.01 .. 0.34]
1091-> HIS 28 HD2 - VAL 76 HA [ 1.80 4.13] 0.20 0.18 0.07 0.13 0.25 0.00 0.06 0.18 0.23 0.26 0.20 0.26 0.25 0.21 0.17 0.00 0.00 0.25 0.21 0.03 - 18 [ 0.00 .. 0.26]
1161-> ARG 83 HN - ARG 83 HG2 [ 1.80 4.53] 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.12 0.00 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 3 [ 0.10 .. 0.12]
1577-> TRP 60 HH2 - ARG 83 HE [ 1.80 4.99] 0.00 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.07 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 - 4 [ 0.07 .. 0.11]
1579-> ARG 83 HA - ARG 83 HE [ 1.80 4.55] 0.00 0.00 0.00 0.00 0.24 0.25 0.00 0.25 0.00 0.00 0.00 0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 4 [ 0.24 .. 0.26]
1626-> ARG 20 HH11 - ILE 23 HB [ 1.80 6.33] 0.00 1.61 0.47 0.00 1.73 0.00 0.25 0.24 1.22 1.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.62 - 8 [ 0.24 .. 1.73]
1627-> THR 10 HB - ARG 20 HH11 [ 1.80 6.33] 0.92 0.00 0.00 1.07 0.00 0.78 0.00 0.00 0.00 0.00 0.71 1.22 0.73 1.69 1.13 2.14 1.07 1.07 1.94 0.00 - 12 [ 0.71 .. 2.14]
1628-> THR 10 HB - ARG 20 HH12 [ 1.80 6.33] 1.37 0.00 0.00 2.11 0.00 1.77 0.00 0.00 0.11 0.00 0.64 2.14 1.07 2.45 2.12 2.98 2.06 2.06 2.83 0.00 - 13 [ 0.11 .. 2.98]
1635-> THR 2 HG2* - ARG 7 HD* [ 1.80 5.14] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.22 .. 0.22]
1642-> ARG 7 HD* - THR 10 HG2* [ 1.80 6.14] 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.16 0.00 0.16 0.00 0.00 0.18 0.00 0.14 0.00 0.00 0.00 0.00 - 5 [ 0.14 .. 0.18]
1648-> THR 10 HB - ARG 20 HD* [ 1.80 5.18] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.43 0.00 0.04 0.00 0.00 0.00 0.00 0.08 0.00 0.00 0.00 0.00 - 3 [ 0.04 .. 0.43]
1649-> THR 10 HB - ARG 20 HH2* [ 1.80 6.14] 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.20 0.09 0.83 0.04 0.05 0.87 0.00 - 9 [ 0.04 .. 0.87]
1849-> ARG 83 HN - ARG 83 HG* [ 1.80 3.96] 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.12 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 3 [ 0.10 .. 0.12]
-------------------------------------------
Number of Violations greater than 0.10 6 4 3 6 7 6 3 9 8 4 7 7 5 7 3 7 2 3 7 3
-------------------------------------------
---- 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: 3 2 1 4 3 2 1 6 3 1 3 2 1 1 1 2 0 0 1 0 1.85
0.2 - 0.5 ang: 0 0 1 0 2 2 1 2 3 1 1 3 1 3 0 1 0 1 2 1 1.25
> 0.5 ang: 3 2 1 2 2 2 1 1 2 2 3 2 3 3 2 4 2 2 4 2 2.25
Total : 15 13 8 15 18 20 13 20 18 20 21 16 14 18 13 16 12 13 20 12 15.75
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 : 1.374 1.613 0.591 2.105 1.735 1.773 0.633 0.726 1.216 1.657 0.711 2.137 1.066 2.449 2.121 2.977 2.055 2.057 2.825 0.624 2.977
Max Intra Viol : 0.000 0.017 0.000 0.000 0.240 0.246 0.000 0.250 0.000 0.052 0.000 0.260 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.260
Max Seque Viol : 0.767 0.738 0.591 0.021 0.701 0.064 0.633 0.726 0.707 0.503 0.627 0.059 0.741 0.657 0.089 0.706 0.048 0.058 0.763 0.573 0.767
Max Medium Viol : 0.152 1.613 0.473 0.140 1.735 0.077 0.255 0.238 1.216 1.657 0.164 0.064 0.111 0.180 0.068 0.140 0.057 0.052 0.068 0.624 1.735
Max Long Viol : 1.374 0.182 0.128 2.105 0.251 1.773 0.142 0.176 0.429 0.262 0.711 2.137 1.066 2.449 2.121 2.977 2.055 2.057 2.825 0.254 2.977
Average Violation : 0.002 0.002 0.001 0.002 0.002 0.002 0.001 0.001 0.002 0.002 0.002 0.003 0.002 0.003 0.002 0.004 0.002 0.002 0.004 0.001 0.00198
Avge Intra Viol : 0.000 0.000 0.000 0.000 0.001 0.001 0.000 0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.00019
Avge Seque Viol : 0.001 0.004 0.001 0.001 0.004 0.000 0.001 0.001 0.004 0.004 0.001 0.000 0.001 0.001 0.000 0.001 0.000 0.000 0.000 0.002 0.00143
Avge Mediu Viol : 0.002 0.002 0.001 0.000 0.002 0.000 0.001 0.002 0.002 0.001 0.001 0.000 0.002 0.002 0.000 0.001 0.000 0.000 0.002 0.001 0.00111
Avge Long Viol : 0.005 0.000 0.000 0.008 0.001 0.006 0.001 0.001 0.003 0.001 0.004 0.009 0.004 0.010 0.008 0.013 0.007 0.007 0.013 0.001 0.00515
RMS Violation : 0.043 0.041 0.018 0.055 0.044 0.046 0.016 0.020 0.035 0.041 0.028 0.058 0.035 0.071 0.056 0.089 0.054 0.054 0.084 0.021 0.04951
RMS Intra : 0.000 0.001 0.000 0.000 0.011 0.013 0.000 0.014 0.000 0.002 0.000 0.014 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.00587
RMS Sequential : 0.010 0.077 0.023 0.008 0.082 0.005 0.012 0.015 0.059 0.079 0.011 0.004 0.007 0.010 0.004 0.009 0.003 0.003 0.005 0.030 0.03514
RMS Medium range : 0.035 0.033 0.027 0.001 0.032 0.003 0.029 0.033 0.032 0.023 0.028 0.003 0.034 0.030 0.004 0.032 0.003 0.003 0.035 0.026 0.02586
RMS Long range : 0.076 0.008 0.007 0.108 0.015 0.090 0.007 0.011 0.026 0.014 0.045 0.114 0.060 0.137 0.110 0.172 0.106 0.106 0.162 0.012 0.08809
Final --global-- Summary for 20 models, 1883 NOEs/model, 37660 NOEs total
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Summ of viol : 74.711
Summ sq. viol : 92.313
Maximum viol : 2.977
Average viol : 0.00198
RMSD viol : 0.04951
Std. Dev. viol : 0.04947
RMS Intra : 0.00587
RMS Seque : 0.03514
RMS Medi : 0.02586
RMS Long : 0.08809
table of dihedral angle constraints violations
2-> [THR A 2] PSI 103.5 155.4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 13.4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 1 [ 0.0 .. 13.4]
97-> [PRO A 56] PSI 86.9 -168.4 15.1 14.0 8.5 15.4 10.8 13.7 12.6 11.4 12.6 10.9 11.1 10.8 16.7 13.0 13.4 14.4 13.0 15.1 14.4 12.2 - 20 [ 8.5 .. 16.7]
---- 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.05
> 10. degrees : 1 1 0 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1.00
Total : 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1.05
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 : 15.1 14.0 8.5 15.4 10.8 13.7 12.6 11.4 12.6 13.4 11.1 10.8 16.7 13.0 13.4 14.4 13.0 15.1 14.4 12.2 16.71
Max PHI Viol : 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00
Max PSI Viol : 15.1 14.0 8.5 15.4 10.8 13.7 12.6 11.4 12.6 13.4 11.1 10.8 16.7 13.0 13.4 14.4 13.0 15.1 14.4 12.2 16.71
Average Violation : 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.1 0.083
Avge PHI Viol : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Avge PSI Viol : 0.424 0.409 0.319 0.428 0.358 0.404 0.387 0.369 0.388 0.538 0.364 0.359 0.446 0.393 0.399 0.414 0.394 0.424 0.414 0.381 0.403
RMS Violation : 1.178 1.094 0.663 1.200 0.837 1.069 0.979 0.888 0.984 1.343 0.868 0.841 1.301 1.010 1.040 1.122 1.014 1.177 1.122 0.951 1.047
RMS PHI Viol : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
RMS PSI Viol : 1.651 1.533 0.930 1.682 1.173 1.498 1.372 1.245 1.380 1.882 1.216 1.178 1.823 1.416 1.457 1.573 1.421 1.650 1.572 1.333 1.467
Final --global-- Summary for 20 models, 165 ACOs/model, 3300 ACOs total
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Summ. Viol. : 272.66
Summ. Sq. Viol. : 3616.07
Max. Viol. : 16.707
Avg. Viol. : 0.08263
RMS Viol. : 1.04680
Std. Dev. Viol. : 1.04353
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 0.231 0.738 0.527 0.343
THR A 2 0.929 0.974 0.851 2 2
SER A 3 0.975 0.986 0.889 3 3
THR A 4 1.000 0.999 1.000 4 4
PHE A 5 1.000 0.999 0.999 0.999 5 5
ASP A 6 1.000 1.000 0.940 0.931 6 6
ARG A 7 1.000 1.000 0.999 0.929 0.056 0.319 1.000 7 7
VAL A 8 0.999 1.000 1.000 8 8
ALA A 9 1.000 1.000 9 9
THR A 10 0.997 0.994 0.724 10 10
ILE A 11 1.000 0.999 1.000 1.000 11 11
ILE A 12 1.000 1.000 1.000 1.000 12 12
ALA A 13 1.000 1.000 13 13
GLU A 14 1.000 1.000 1.000 1.000 1.000 14 14
THR A 15 1.000 1.000 1.000 15 15
CYS A 16 1.000 0.999 1.000 16 16
ASP A 17 1.000 0.989 0.644 0.854 17 17
ILE A 18 0.988 0.998 1.000 0.919 18 18
PRO A 19 0.996 0.997 0.919 0.836 19 19
ARG A 20 0.999 0.999 0.637 0.282 0.472 0.104 1.000 20 20
GLU A 21 0.999 1.000 1.000 1.000 1.000 21 21
THR A 22 1.000 1.000 1.000 22 22
ILE A 23 0.996 0.998 1.000 1.000 23 23
THR A 24 0.999 1.000 1.000 24 24
PRO A 25 0.998 0.999 0.919 0.818 25 25
GLU A 26 1.000 1.000 0.998 0.748 0.967 26 26
SER A 27 0.999 0.996 0.999 27 27
HIS A 28 0.997 0.999 1.000 0.998 28 28
ALA A 29 1.000 1.000 29 29
ILE A 30 1.000 0.999 1.000 1.000 30 30
ASP A 31 0.997 0.997 0.999 0.981 31 31
ASP A 32 0.996 0.998 0.998 0.952 32 32
LEU A 33 0.998 0.995 1.000 1.000 33 33
GLY A 34 0.996 0.999 34 34
ILE A 35 0.997 0.999 1.000 1.000 35 35
ASP A 36 0.999 0.996 0.787 0.999 36 36
SER A 37 0.999 0.998 0.530 37 37
LEU A 38 0.998 0.999 0.999 1.000 38 38
ASP A 39 1.000 1.000 1.000 1.000 39 39
PHE A 40 0.999 0.999 0.999 0.802 40 40
LEU A 41 0.999 0.999 0.933 0.992 41 41
ASP A 42 1.000 1.000 1.000 1.000 42 42
ILE A 43 1.000 0.999 1.000 1.000 43 43
ALA A 44 0.999 1.000 44 44
PHE A 45 0.999 0.999 0.991 0.788 45 45
ALA A 46 1.000 1.000 46 46
ILE A 47 1.000 1.000 1.000 1.000 47 47
ASP A 48 1.000 1.000 1.000 1.000 48 48
LYS A 49 1.000 0.999 1.000 1.000 1.000 1.000 49 49
ALA A 50 1.000 0.999 50 50
PHE A 51 0.997 1.000 0.999 0.999 51 51
GLY A 52 1.000 1.000 52 52
ILE A 53 1.000 1.000 1.000 1.000 53 53
LYS A 54 0.999 0.999 1.000 1.000 1.000 1.000 54 54
LEU A 55 0.999 0.999 1.000 0.995 55 55
PRO A 56 0.999 0.999 1.000 1.000 56 56
LEU A 57 0.999 1.000 0.999 1.000 57 57
GLU A 58 0.999 1.000 1.000 1.000 1.000 58 58
LYS A 59 0.999 1.000 1.000 0.999 0.999 0.436 59 59
TRP A 60 1.000 1.000 0.999 0.997 60 60
THR A 61 1.000 1.000 1.000 61 61
GLN A 62 1.000 1.000 0.999 1.000 0.998 62 62
GLU A 63 1.000 0.999 1.000 1.000 1.000 63 63
VAL A 64 1.000 1.000 1.000 64 64
ASN A 65 1.000 1.000 1.000 1.000 65 65
ASP A 66 1.000 1.000 0.998 0.966 66 66
GLY A 67 1.000 0.999 67 67
LYS A 68 0.995 0.997 0.999 1.000 1.000 1.000 68 68
ALA A 69 0.998 1.000 69 69
THR A 70 0.999 1.000 0.999 70 70
THR A 71 0.999 1.000 1.000 71 71
GLU A 72 0.999 0.999 1.000 1.000 1.000 72 72
GLN A 73 0.996 0.994 0.575 0.991 0.662 73 73
TYR A 74 0.997 0.948 0.999 0.997 74 74
PHE A 75 0.954 0.999 1.000 0.999 75 75
VAL A 76 0.999 0.999 1.000 76 76
LEU A 77 0.999 0.999 1.000 1.000 77 77
LYS A 78 1.000 1.000 0.999 0.997 0.999 0.928 78 78
ASN A 79 1.000 1.000 1.000 0.999 79 79
LEU A 80 1.000 0.999 0.999 1.000 80 80
ALA A 81 1.000 1.000 81 81
ALA A 82 1.000 0.999 82 82
ARG A 83 1.000 1.000 0.823 0.766 0.465 0.847 1.000 83 83
ILE A 84 1.000 1.000 1.000 1.000 84 84
ASP A 85 1.000 1.000 0.817 0.834 85 85
GLU A 86 1.000 1.000 0.820 0.999 0.999 86 86
LEU A 87 1.000 1.000 1.000 1.000 87 87
VAL A 88 1.000 1.000 1.000 88 88
ALA A 89 1.000 1.000 89 89
ALA A 90 1.000 1.000 90 90
LYS A 91 1.000 1.000 0.999 0.997 0.993 0.579 91 91
GLY A 92 1.000 1.000 92 92
ALA A 93 1.000 1.000 93 93
LEU A 94 0.998 0.995 1.000 1.000 94 94
GLU A 95 0.803 0.392 0.581 0.998 0.980
HIS A 96 0.789 0.724 0.376 0.517
HIS A 97 0.488 0.524 0.564 0.541
HIS A 98 0.577 0.538 0.348 0.377
HIS A 99 0.886 0.656 0.409 0.655
HIS A 100 0.685 0.505 0.631 0.731
HIS A 101 0.716 0.604 0.498
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 `RPR324_R3Cons_em_bcr3.pdb'
>
> Kabsch RMSD of backbone atoms in res. A[2..94],for model 1 is: 0.360
> Kabsch RMSD of backbone atoms in res. A[2..94],for model 2 is: 0.377
> Kabsch RMSD of backbone atoms in res. A[2..94],for model 3 is: 0.349
> Kabsch RMSD of backbone atoms in res. A[2..94],for model 4 is: 0.465
> Kabsch RMSD of backbone atoms in res. A[2..94],for model 5 is: 0.280
> Kabsch RMSD of backbone atoms in res. A[2..94],for model 6 is: 0.408
> Kabsch RMSD of backbone atoms in res. A[2..94],for model 7 is: 0.268
> Kabsch RMSD of backbone atoms in res. A[2..94],for model 8 is: 0.463
> Kabsch RMSD of backbone atoms in res. A[2..94],for model 9 is: 0.226
> Kabsch RMSD of backbone atoms in res. A[2..94],for model 10 is: 0.312
> Kabsch RMSD of backbone atoms in res. A[2..94],for model 11 is: 0.249
> Kabsch RMSD of backbone atoms in res. A[2..94],for model 12 is: 0.369
> Kabsch RMSD of backbone atoms in res. A[2..94],for model 13 is: 0.434
> Kabsch RMSD of backbone atoms in res. A[2..94],for model 14 is: 0.268
> Kabsch RMSD of backbone atoms in res. A[2..94],for model 15 is: 0.238
> Kabsch RMSD of backbone atoms in res. A[2..94],for model 16 is: 0.202 (*)
> Kabsch RMSD of backbone atoms in res. A[2..94],for model 17 is: 0.214
> Kabsch RMSD of backbone atoms in res. A[2..94],for model 18 is: 0.343
> Kabsch RMSD of backbone atoms in res. A[2..94],for model 19 is: 0.219
> Kabsch RMSD of backbone atoms in res. A[2..94],for model 20 is: 0.253
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[2..94], is: 0.315
> Range of RMSD values to reference struct. is 0.202 to 0.465
> Kabsch RMSD of heavy atoms in res. A[2..94],for model 1 is: 0.514
> Kabsch RMSD of heavy atoms in res. A[2..94],for model 2 is: 0.546
> Kabsch RMSD of heavy atoms in res. A[2..94],for model 3 is: 0.491
> Kabsch RMSD of heavy atoms in res. A[2..94],for model 4 is: 0.634
> Kabsch RMSD of heavy atoms in res. A[2..94],for model 5 is: 0.571
> Kabsch RMSD of heavy atoms in res. A[2..94],for model 6 is: 0.607
> Kabsch RMSD of heavy atoms in res. A[2..94],for model 7 is: 0.432
> Kabsch RMSD of heavy atoms in res. A[2..94],for model 8 is: 0.758
> Kabsch RMSD of heavy atoms in res. A[2..94],for model 9 is: 0.406
> Kabsch RMSD of heavy atoms in res. A[2..94],for model 10 is: 0.555
> Kabsch RMSD of heavy atoms in res. A[2..94],for model 11 is: 0.505
> Kabsch RMSD of heavy atoms in res. A[2..94],for model 12 is: 0.554
> Kabsch RMSD of heavy atoms in res. A[2..94],for model 13 is: 0.556
> Kabsch RMSD of heavy atoms in res. A[2..94],for model 14 is: 0.417
> Kabsch RMSD of heavy atoms in res. A[2..94],for model 15 is: 0.399
> Kabsch RMSD of heavy atoms in res. A[2..94],for model 16 is: 0.389 (*)
> Kabsch RMSD of heavy atoms in res. A[2..94],for model 17 is: 0.411
> Kabsch RMSD of heavy atoms in res. A[2..94],for model 18 is: 0.486
> Kabsch RMSD of heavy atoms in res. A[2..94],for model 19 is: 0.484
> Kabsch RMSD of heavy atoms in res. A[2..94],for model 20 is: 0.460
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[2..94], is: 0.509
> Range of RMSD values to reference struct. is 0.389 to 0.758
Text report of backbone RMSD for entire protein
> Kabsch RMSD of backb atoms in res. *[1..101],for model 1 is: 2.009
> Kabsch RMSD of backb atoms in res. *[1..101],for model 2 is: 1.314 (*)
> Kabsch RMSD of backb atoms in res. *[1..101],for model 3 is: 1.677
> Kabsch RMSD of backb atoms in res. *[1..101],for model 4 is: 1.539
> Kabsch RMSD of backb atoms in res. *[1..101],for model 5 is: 1.423
> Kabsch RMSD of backb atoms in res. *[1..101],for model 6 is: 3.110
> Kabsch RMSD of backb atoms in res. *[1..101],for model 7 is: 1.895
> Kabsch RMSD of backb atoms in res. *[1..101],for model 8 is: 1.576
> Kabsch RMSD of backb atoms in res. *[1..101],for model 9 is: 2.365
> Kabsch RMSD of backb atoms in res. *[1..101],for model 10 is: 1.735
> Kabsch RMSD of backb atoms in res. *[1..101],for model 11 is: 1.369
> Kabsch RMSD of backb atoms in res. *[1..101],for model 12 is: 1.902
> Kabsch RMSD of backb atoms in res. *[1..101],for model 13 is: 1.762
> Kabsch RMSD of backb atoms in res. *[1..101],for model 14 is: 2.420
> Kabsch RMSD of backb atoms in res. *[1..101],for model 15 is: 2.042
> Kabsch RMSD of backb atoms in res. *[1..101],for model 16 is: 1.829
> Kabsch RMSD of backb atoms in res. *[1..101],for model 17 is: 1.773
> Kabsch RMSD of backb atoms in res. *[1..101],for model 18 is: 1.689
> Kabsch RMSD of backb atoms in res. *[1..101],for model 19 is: 2.963
> Kabsch RMSD of backb atoms in res. *[1..101],for model 20 is: 1.516
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[1..101], is: 1.895
> Range of RMSD values to reference struct. is 1.314 to 3.110
Text report of heavy atom RMSD for entire protein
> Kabsch RMSD of heavy atoms in res. *[1..101],for model 1 is: 2.490
> Kabsch RMSD of heavy atoms in res. *[1..101],for model 2 is: 1.799 (*)
> Kabsch RMSD of heavy atoms in res. *[1..101],for model 3 is: 2.137
> Kabsch RMSD of heavy atoms in res. *[1..101],for model 4 is: 1.980
> Kabsch RMSD of heavy atoms in res. *[1..101],for model 5 is: 1.891
> Kabsch RMSD of heavy atoms in res. *[1..101],for model 6 is: 3.529
> Kabsch RMSD of heavy atoms in res. *[1..101],for model 7 is: 2.505
> Kabsch RMSD of heavy atoms in res. *[1..101],for model 8 is: 1.910
> Kabsch RMSD of heavy atoms in res. *[1..101],for model 9 is: 2.878
> Kabsch RMSD of heavy atoms in res. *[1..101],for model 10 is: 2.303
> Kabsch RMSD of heavy atoms in res. *[1..101],for model 11 is: 1.881
> Kabsch RMSD of heavy atoms in res. *[1..101],for model 12 is: 2.410
> Kabsch RMSD of heavy atoms in res. *[1..101],for model 13 is: 2.203
> Kabsch RMSD of heavy atoms in res. *[1..101],for model 14 is: 2.875
> Kabsch RMSD of heavy atoms in res. *[1..101],for model 15 is: 2.502
> Kabsch RMSD of heavy atoms in res. *[1..101],for model 16 is: 2.300
> Kabsch RMSD of heavy atoms in res. *[1..101],for model 17 is: 2.161
> Kabsch RMSD of heavy atoms in res. *[1..101],for model 18 is: 2.038
> Kabsch RMSD of heavy atoms in res. *[1..101],for model 19 is: 3.388
> Kabsch RMSD of heavy atoms in res. *[1..101],for model 20 is: 1.866
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[1..101], is: 2.352
> Range of RMSD values to reference struct. is 1.799 to 3.529
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 1.9 0.3 0.3
All heavy atoms 2.4 0.5 0.5
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 >>>----------+
| |
| RPR324_R3Cons_em_bcr3_020.rin 0.0 1860 residues |
| |
| Ramachandran plot: 97.6% core 2.4% allow 0.0% gener 0.0% disall |
| |
+| All Ramachandrans: 4 labelled residues (out of1860) |
+| Chi1-chi2 plots: 2 labelled residues (out of1140) |
JPEG image for all model Ramachandran Plot
Residue Properties for all models
JPEG for all model Residue Properties - page $num_n
JPEG for all model Residue Properties - page $num_n
Model Secondary Structures from Procheck
JPEG for Model Secondary Structures - page $num_n
JPEG for Model Secondary Structures - page $num_n
JPEG for Model Secondary Structures - page $num_n
JPEG for Model Secondary Structures - page $num_n
JPEG for Model Secondary Structures - page $num_n
JPEG for Model Secondary Structures - page $num_n
Ramachandran Plots for each residue
JPEG for residue Ramachandran Plots - page $num_n
JPEG for residue Ramachandran Plots - page $num_n
JPEG for residue Ramachandran Plots - page $num_n
JPEG for residue Ramachandran Plots - page $num_n
JPEG for residue Ramachandran Plots - page $num_n
Ramachandran analysis for each residue from Molprobity
Chi1-Chi2 Plots for each residue
JPEG for residue Chi1-Chi2 Plots - page $num_n
JPEG for residue Chi1-Chi2 Plots - page $num_n
JPEG for residue Chi1-Chi2 Plots - page $num_n
Procheck G-factors for phi-psi for each residue
JPEG image for residue phi-psi G-factors
Table of Procheck G-factors for phi-psi for ordered residues
#phipsi_gfactor
#Residue\Model average
2 -0.32
3 -0.37
4 0.93
5 1.20
6 1.02
7 1.12
8 0.88
9 0.92
10 0.97
11 1.01
12 0.80
13 0.67
14 0.78
15 0.85
16 -1.42
17 -0.92
18 0.23
19 0.21
20 0.74
21 0.03
22 -0.03
23 -0.08
24 0.21
25 0.40
26 -0.44
27 -0.48
28 -0.38
29 0.66
30 -0.45
31 -0.23
32 -0.95
33 -0.36
34 0.77
35 -0.17
36 -0.34
37 1.07
38 0.94
39 1.08
40 0.67
41 0.66
42 1.25
43 0.93
44 0.97
45 1.18
46 0.86
47 1.01
48 1.01
49 0.85
50 0.99
51 -0.71
52 0.13
53 -0.98
54 -0.62
55 -0.86
56 -2.02
57 1.00
58 0.92
59 0.95
60 1.24
61 1.22
62 1.23
63 0.91
64 0.79
65 1.08
66 0.14
67 0.90
68 -0.52
69 -0.61
70 -0.41
71 0.77
72 0.80
73 0.42
74 -2.10
75 -0.66
76 -0.42
77 0.88
78 0.92
79 0.31
80 0.96
81 0.97
82 0.93
83 1.12
84 1.01
85 1.23
86 0.90
87 0.92
88 0.31
89 0.84
90 0.91
91 0.95
92 0.88
93 0.94
94 0.60
#Reported_Model_Average 0.420
#Overall_Average_Reported 0.420
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
2 0.20
3 0.00
4 0.83
5 0.70
6 0.98
7 1.10
8 0.82
9 0.92
10 0.35
11 0.94
12 0.85
13 0.67
14 1.01
15 0.50
16 -0.30
17 -0.31
18 0.53
19 0.21
20 0.53
21 -0.11
22 0.15
23 0.39
24 0.34
25 0.40
26 0.14
27 -0.18
28 -0.38
29 0.66
30 0.21
31 0.42
32 -0.06
33 0.26
34 0.77
35 0.33
36 0.18
37 0.83
38 0.92
39 1.11
40 -0.35
41 0.34
42 1.19
43 0.92
44 0.97
45 0.10
46 0.86
47 0.96
48 1.07
49 1.03
50 0.99
51 0.06
52 0.13
53 -0.44
54 0.11
55 -0.98
56 -2.02
57 0.75
58 0.32
59 0.88
60 0.65
61 0.93
62 0.69
63 1.07
64 0.76
65 1.11
66 0.52
67 0.90
68 -0.10
69 -0.61
70 -0.04
71 0.64
72 0.82
73 0.60
74 -0.77
75 -0.09
76 0.15
77 0.87
78 0.46
79 0.73
80 0.73
81 0.97
82 0.93
83 0.50
84 0.95
85 0.85
86 1.02
87 0.83
88 0.03
89 0.84
90 0.91
91 0.24
92 0.88
93 0.94
94 0.75
#Reported_Model_Average 0.478
#Overall_Average_Reported 0.478
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
2 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.55 0.08 0.08 0.08 0.08 0.08 0.55 0.08
3 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 0.17 0.34 0.17 0.34 0.34 0.34
4 0.39 0.39 0.39 0.39 0.39 0.39 0.39 0.39 0.39 0.39 0.39 0.39 0.39 0.39 0.39 0.39 0.39 -0.13 0.39 0.39
5 0.87 -0.22 0.87 -0.22 -0.22 -0.22 0.87 0.87 -0.22 0.87 -0.22 -0.22 -0.22 0.87 -0.22 -0.22 -0.22 0.87 -0.22 0.87
6 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29
7 0.56 1.10 0.56 0.56 0.56 0.56 0.56 0.56 0.56 -0.11 0.56 0.56 0.56 1.10 -0.51 0.56 0.56 0.56 1.10 0.56
8 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74
9 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
10 -0.13 -0.13 -0.13 -0.13 -0.13 -0.13 -0.13 -0.13 -0.13 -0.13 -0.13 -0.13 -0.13 -0.13 -0.13 -0.13 -0.20 -0.13 -0.13 -0.13
11 0.55 1.11 1.11 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 1.11 0.55 0.55 1.11 0.55 0.55 0.55 0.55 0.55
12 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11
13 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 -0.02 0.76 0.76 -0.02 0.76 0.76 -0.02 0.76 0.76 0.76 -0.02 0.76
14 0.62 0.60 0.62 0.60 0.62 0.62 0.62 0.62 0.60 0.62 0.60 0.60 0.62 0.62 0.60 0.62 0.60 0.60 0.60 0.60
15 0.39 0.39 0.39 0.39 -0.13 -0.13 0.39 -0.13 0.39 -0.13 0.39 0.39 0.39 0.39 0.39 -0.13 0.39 0.39 0.39 0.39
16 -0.17 -0.17 -0.17 -0.17 -0.17 -0.17 -0.17 -0.17 -0.17 -0.17 -0.17 -0.17 -0.17 0.95 -0.17 -0.17 -0.17 -0.17 -0.17 0.95
17 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23
18 0.81 -0.54 0.81 0.81 -0.54 -0.54 0.81 -0.54 0.81 0.81 0.81 0.81 0.81 0.81 0.81 -0.54 0.81 0.81 0.81 0.81
19 0.44 0.44 0.44 0.25 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.25 0.44 0.44 0.44 0.44 0.44 0.44 0.44
20 0.71 0.24 0.24 0.71 0.24 0.71 0.71 0.71 0.24 0.24 0.24 0.24 0.71 0.24 0.24 0.24 0.24 0.24 0.24 0.24
21 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04
22 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08
23 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93
24 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08
25 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.44 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64
26 0.04 0.28 0.28 0.28 0.28 0.28 0.04 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28
27 0.59 0.59 0.17 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59
28 1.04 0.54 0.54 1.04 1.04 0.54 1.04 1.04 0.54 0.54 0.54 1.04 1.04 1.04 1.04 1.04 1.04 0.54 0.54 0.54
29 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
30 -0.94 -0.28 -0.94 -0.28 -0.94 -0.94 -0.94 -0.28 -0.28 -0.94 -0.28 -0.28 -0.28 -0.94 -0.28 -0.28 -0.28 -0.94 -0.28 -0.94
31 0.23 0.51 0.23 0.23 0.23 0.23 0.23 0.23 0.51 0.51 0.23 0.51 0.23 0.23 0.23 0.23 0.51 0.23 0.51 0.51
32 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
33 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06
34 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
35 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93
36 0.23 0.51 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.51
37 0.47 0.16 0.47 0.16 0.47 0.16 0.16 0.47 0.47 0.47 0.47 0.47 0.16 0.16 0.16 0.47 0.16 0.47 0.47 0.47
38 -1.37 -0.46 -1.37 -1.37 -1.37 -1.37 -1.37 -1.37 -1.37 -1.37 -1.37 -1.37 -1.37 -1.37 -1.37 -0.46 -1.37 -1.37 -0.46 -1.37
39 0.29 0.29 0.29 0.29 0.29 0.44 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29
40 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28
41 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.30 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.30 -0.46 -0.46
42 0.44 0.29 0.44 0.44 0.44 0.44 0.29 0.44 0.44 0.29 0.29 0.44 0.44 0.29 0.44 0.29 0.29 0.44 0.29 0.44
43 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11
44 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
45 -1.35 -1.35 -1.35 -1.35 -1.35 -1.35 -1.35 -1.35 -1.35 -1.35 -1.35 -1.35 -1.35 -1.35 -1.35 -1.35 -1.35 -1.35 -1.35 -1.35
46 0.76 0.76 -0.02 -0.02 0.76 0.44 0.44 0.76 -0.02 -0.02 -0.02 -0.02 -0.02 0.76 -0.02 0.76 -0.02 -0.02 -0.02 -0.02
47 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11
48 -0.28 0.29 -0.28 -0.28 -0.28 -0.28 -0.28 -0.28 -0.28 -0.28 -0.28 -0.28 -0.28 -0.28 0.29 0.29 0.29 -0.28 0.29 -0.28
49 0.66 0.07 0.66 0.66 0.07 0.66 0.66 0.66 0.66 0.66 0.66 0.07 0.66 0.66 0.07 0.07 0.07 0.66 0.66 0.66
50 0.76 0.76 0.44 0.44 0.76 -0.02 0.76 0.76 0.76 -0.02 0.76 -0.02 0.44 0.76 0.76 0.76 0.76 0.44 0.76 0.44
51 1.28 0.87 1.28 1.28 0.87 1.28 1.28 0.87 1.28 1.28 1.28 1.28 1.28 1.28 1.28 0.87 0.87 1.28 0.87 1.28
52 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
53 0.93 0.81 0.93 0.81 0.93 0.81 0.93 0.81 0.81 0.81 0.81 0.81 0.81 0.93 0.81 0.81 0.93 0.81 0.81 0.81
54 -0.10 -0.10 -0.10 -0.10 0.47 -0.10 -0.10 -0.10 0.47 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 0.47 -0.10 -0.10 -0.10
55 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06
56 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64
57 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
58 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60
59 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66
60 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11
61 -0.13 0.39 -0.13 0.39 0.39 -0.13 -0.13 -0.13 0.39 0.39 0.39 -0.13 -0.13 0.39 -0.13 -0.13 0.39 0.39 0.39 0.39
62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62
63 0.09 0.62 0.62 -0.43 0.09 -0.43 -0.43 -0.58 0.62 -0.43 0.62 0.62 0.62 -0.43 0.62 0.62 -0.43 -0.43 0.62 -0.43
64 -0.62 0.30 0.30 -0.62 0.30 0.30 0.30 -0.62 0.30 0.30 0.30 0.30 -0.62 0.30 0.30 0.30 0.30 0.30 0.30 0.30
65 -0.02 0.32 -0.02 -0.02 0.32 -0.02 -0.02 0.32 0.32 -0.02 -0.02 -0.02 -0.02 -0.02 0.32 0.32 0.32 -0.02 0.32 -0.02
66 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
67 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
68 -0.10 -0.10 0.47 -0.10 -0.10 0.47 -0.10 -0.10 -0.10 0.47 -0.10 -0.10 0.47 0.47 0.47 -0.10 -0.10 0.47 -0.10 0.47
69 -0.25 -0.25 -0.25 -0.25 -0.25 -0.25 -0.25 -0.25 -0.25 -0.25 -0.25 -0.25 -0.25 -0.25 -0.25 -0.25 -0.25 -0.25 -0.25 -0.25
70 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08
71 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
72 0.62 0.62 0.62 0.60 0.62 0.60 0.62 0.62 0.62 0.62 0.60 0.62 0.60 0.62 0.62 0.62 0.62 0.62 0.62 0.62
73 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62
74 0.86 0.50 0.86 0.50 0.50 0.50 0.86 0.50 0.50 0.86 0.50 0.50 0.50 0.86 0.50 0.86 0.86 0.86 0.50 0.86
75 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28
76 0.66 0.66 0.66 -0.40 0.66 0.66 0.66 -0.09 0.66 0.66 -0.40 0.66 0.66 0.66 0.66 0.66 -0.40 0.66 0.66 0.66
77 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
78 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66
79 -0.02 -0.58 -0.02 -0.58 -0.58 -0.58 -0.02 -0.02 -0.58 -0.58 -0.58 -0.58 -0.02 -0.02 -0.58 -0.58 -0.58 -0.02 -0.58 -0.02
80 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
81 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
82 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44
83 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
84 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11
85 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29
86 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62
87 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 1.30 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71
88 0.30 0.30 0.30 0.30 0.30 0.30 0.30 0.30 0.41 0.30 0.30 0.30 0.30 0.30 0.30 0.30 0.30 0.30 0.30 0.30
89 0.44 0.44 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
90 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
91 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66
92 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63
93 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
94 -1.37 -1.37 -1.37 -1.37 -1.37 -1.37 -1.37 -1.37 -1.37 -1.37 -1.37 -0.46 -0.46 -0.46 -0.46 -1.37 -0.46 -1.37 -0.46 -1.37
#Reported_Model_Average 0.482 0.485 0.486 0.440 0.452 0.433 0.480 0.451 0.472 0.455 0.462 0.467 0.484 0.518 0.471 0.470 0.469 0.473 0.500 0.495
#Overall_Average_Reported 0.472
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
2 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.55 0.08 0.08 0.08 0.08 0.08 0.55 0.08
3 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 0.17 0.34 0.17 0.34 0.34 0.34
4 0.39 0.39 0.39 0.39 0.39 0.39 0.39 0.39 0.39 0.39 0.39 0.39 0.39 0.39 0.39 0.39 0.39 -0.13 0.39 0.39
5 0.87 -0.22 0.87 -0.22 -0.22 -0.22 0.87 0.87 -0.22 0.87 -0.22 -0.22 -0.22 0.87 -0.22 -0.22 -0.22 0.87 -0.22 0.87
6 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29
7 0.56 1.10 0.56 0.56 0.56 0.56 0.56 0.56 0.56 -0.11 0.56 0.56 0.56 1.10 -0.51 0.56 0.56 0.56 1.10 0.56
8 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74 0.74
9 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
10 -0.13 -0.13 -0.13 -0.13 -0.13 -0.13 -0.13 -0.13 -0.13 -0.13 -0.13 -0.13 -0.13 -0.13 -0.13 -0.13 -0.20 -0.13 -0.13 -0.13
11 0.55 1.11 1.11 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 1.11 0.55 0.55 1.11 0.55 0.55 0.55 0.55 0.55
12 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11
13 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 -0.02 0.76 0.76 -0.02 0.76 0.76 -0.02 0.76 0.76 0.76 -0.02 0.76
14 0.62 0.60 0.62 0.60 0.62 0.62 0.62 0.62 0.60 0.62 0.60 0.60 0.62 0.62 0.60 0.62 0.60 0.60 0.60 0.60
15 0.39 0.39 0.39 0.39 -0.13 -0.13 0.39 -0.13 0.39 -0.13 0.39 0.39 0.39 0.39 0.39 -0.13 0.39 0.39 0.39 0.39
16 -0.17 -0.17 -0.17 -0.17 -0.17 -0.17 -0.17 -0.17 -0.17 -0.17 -0.17 -0.17 -0.17 0.95 -0.17 -0.17 -0.17 -0.17 -0.17 0.95
17 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23
18 0.81 -0.54 0.81 0.81 -0.54 -0.54 0.81 -0.54 0.81 0.81 0.81 0.81 0.81 0.81 0.81 -0.54 0.81 0.81 0.81 0.81
19 0.44 0.44 0.44 0.25 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.25 0.44 0.44 0.44 0.44 0.44 0.44 0.44
20 0.71 0.24 0.24 0.71 0.24 0.71 0.71 0.71 0.24 0.24 0.24 0.24 0.71 0.24 0.24 0.24 0.24 0.24 0.24 0.24
21 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04
22 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08
23 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93
24 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08
25 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.44 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64
26 0.04 0.28 0.28 0.28 0.28 0.28 0.04 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28 0.28
27 0.59 0.59 0.17 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59
28 1.04 0.54 0.54 1.04 1.04 0.54 1.04 1.04 0.54 0.54 0.54 1.04 1.04 1.04 1.04 1.04 1.04 0.54 0.54 0.54
29 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
30 -0.94 -0.28 -0.94 -0.28 -0.94 -0.94 -0.94 -0.28 -0.28 -0.94 -0.28 -0.28 -0.28 -0.94 -0.28 -0.28 -0.28 -0.94 -0.28 -0.94
31 0.23 0.51 0.23 0.23 0.23 0.23 0.23 0.23 0.51 0.51 0.23 0.51 0.23 0.23 0.23 0.23 0.51 0.23 0.51 0.51
32 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
33 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06
34 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
35 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93 0.93
36 0.23 0.51 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.51
37 0.47 0.16 0.47 0.16 0.47 0.16 0.16 0.47 0.47 0.47 0.47 0.47 0.16 0.16 0.16 0.47 0.16 0.47 0.47 0.47
38 -1.37 -0.46 -1.37 -1.37 -1.37 -1.37 -1.37 -1.37 -1.37 -1.37 -1.37 -1.37 -1.37 -1.37 -1.37 -0.46 -1.37 -1.37 -0.46 -1.37
39 0.29 0.29 0.29 0.29 0.29 0.44 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29
40 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28
41 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.30 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.30 -0.46 -0.46
42 0.44 0.29 0.44 0.44 0.44 0.44 0.29 0.44 0.44 0.29 0.29 0.44 0.44 0.29 0.44 0.29 0.29 0.44 0.29 0.44
43 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11
44 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
45 -1.35 -1.35 -1.35 -1.35 -1.35 -1.35 -1.35 -1.35 -1.35 -1.35 -1.35 -1.35 -1.35 -1.35 -1.35 -1.35 -1.35 -1.35 -1.35 -1.35
46 0.76 0.76 -0.02 -0.02 0.76 0.44 0.44 0.76 -0.02 -0.02 -0.02 -0.02 -0.02 0.76 -0.02 0.76 -0.02 -0.02 -0.02 -0.02
47 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11
48 -0.28 0.29 -0.28 -0.28 -0.28 -0.28 -0.28 -0.28 -0.28 -0.28 -0.28 -0.28 -0.28 -0.28 0.29 0.29 0.29 -0.28 0.29 -0.28
49 0.66 0.07 0.66 0.66 0.07 0.66 0.66 0.66 0.66 0.66 0.66 0.07 0.66 0.66 0.07 0.07 0.07 0.66 0.66 0.66
50 0.76 0.76 0.44 0.44 0.76 -0.02 0.76 0.76 0.76 -0.02 0.76 -0.02 0.44 0.76 0.76 0.76 0.76 0.44 0.76 0.44
51 1.28 0.87 1.28 1.28 0.87 1.28 1.28 0.87 1.28 1.28 1.28 1.28 1.28 1.28 1.28 0.87 0.87 1.28 0.87 1.28
52 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
53 0.93 0.81 0.93 0.81 0.93 0.81 0.93 0.81 0.81 0.81 0.81 0.81 0.81 0.93 0.81 0.81 0.93 0.81 0.81 0.81
54 -0.10 -0.10 -0.10 -0.10 0.47 -0.10 -0.10 -0.10 0.47 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10 0.47 -0.10 -0.10 -0.10
55 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06
56 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64
57 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
58 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60
59 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66
60 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11
61 -0.13 0.39 -0.13 0.39 0.39 -0.13 -0.13 -0.13 0.39 0.39 0.39 -0.13 -0.13 0.39 -0.13 -0.13 0.39 0.39 0.39 0.39
62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62
63 0.09 0.62 0.62 -0.43 0.09 -0.43 -0.43 -0.58 0.62 -0.43 0.62 0.62 0.62 -0.43 0.62 0.62 -0.43 -0.43 0.62 -0.43
64 -0.62 0.30 0.30 -0.62 0.30 0.30 0.30 -0.62 0.30 0.30 0.30 0.30 -0.62 0.30 0.30 0.30 0.30 0.30 0.30 0.30
65 -0.02 0.32 -0.02 -0.02 0.32 -0.02 -0.02 0.32 0.32 -0.02 -0.02 -0.02 -0.02 -0.02 0.32 0.32 0.32 -0.02 0.32 -0.02
66 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
67 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
68 -0.10 -0.10 0.47 -0.10 -0.10 0.47 -0.10 -0.10 -0.10 0.47 -0.10 -0.10 0.47 0.47 0.47 -0.10 -0.10 0.47 -0.10 0.47
69 -0.25 -0.25 -0.25 -0.25 -0.25 -0.25 -0.25 -0.25 -0.25 -0.25 -0.25 -0.25 -0.25 -0.25 -0.25 -0.25 -0.25 -0.25 -0.25 -0.25
70 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08
71 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
72 0.62 0.62 0.62 0.60 0.62 0.60 0.62 0.62 0.62 0.62 0.60 0.62 0.60 0.62 0.62 0.62 0.62 0.62 0.62 0.62
73 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62
74 0.86 0.50 0.86 0.50 0.50 0.50 0.86 0.50 0.50 0.86 0.50 0.50 0.50 0.86 0.50 0.86 0.86 0.86 0.50 0.86
75 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28
76 0.66 0.66 0.66 -0.40 0.66 0.66 0.66 -0.09 0.66 0.66 -0.40 0.66 0.66 0.66 0.66 0.66 -0.40 0.66 0.66 0.66
77 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
78 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66
79 -0.02 -0.58 -0.02 -0.58 -0.58 -0.58 -0.02 -0.02 -0.58 -0.58 -0.58 -0.58 -0.02 -0.02 -0.58 -0.58 -0.58 -0.02 -0.58 -0.02
80 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
81 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
82 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44
83 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
84 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11
85 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29
86 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62
87 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 1.30 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71
88 0.30 0.30 0.30 0.30 0.30 0.30 0.30 0.30 0.41 0.30 0.30 0.30 0.30 0.30 0.30 0.30 0.30 0.30 0.30 0.30
89 0.44 0.44 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
90 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
91 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66
92 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63
93 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
94 -1.37 -1.37 -1.37 -1.37 -1.37 -1.37 -1.37 -1.37 -1.37 -1.37 -1.37 -0.46 -0.46 -0.46 -0.46 -1.37 -0.46 -1.37 -0.46 -1.37
#Reported_Model_Average 0.482 0.485 0.486 0.440 0.452 0.433 0.480 0.451 0.472 0.455 0.462 0.467 0.484 0.518 0.471 0.470 0.469 0.473 0.500 0.495
#Overall_Average_Reported 0.472
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
2.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
3.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
4.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
5.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
6.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
7.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
8.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
9.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
10.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
11.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
12.000 0 0 1 1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1
13.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
14.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
15.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
16.000 1 0 0 1 0 1 0 1 1 1 1 1 1 1 1 1 0 1 1 0
17.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
18.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
19.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
20.000 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 1 0
21.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
22.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
23.000 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 2 0 0 1 0
24.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
25.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
26.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
27.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
28.000 0 0 0 2 0 3 1 0 1 1 0 1 0 0 0 0 1 1 1 0
29.000 0 0 0 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0
30.000 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 1 0 0 0
31.000 0 0 0 1 0 1 1 0 1 1 0 0 0 0 0 0 0 0 0 0
32.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
33.000 0 0 1 3 1 3 2 0 0 0 0 0 1 1 0 0 0 1 1 0
34.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
35.000 0 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0
37.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
38.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0
39.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
40.000 1 1 1 2 1 2 3 2 1 1 1 0 1 1 1 1 1 1 1 1
41.000 0 1 0 0 0 0 0 4 0 2 0 0 0 0 1 0 0 2 0 0
42.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
43.000 2 1 2 1 2 1 2 4 3 3 3 1 2 3 3 3 2 3 3 2
44.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
45.000 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0
46.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
47.000 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0
48.000 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0
49.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
50.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
51.000 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
52.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
53.000 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2 2 2 0 2 1 2 2 2 2 2 2 2 4 2 2 2 2 2 2
56.000 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
57.000 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0
58.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
59.000 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
60.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
61.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
62.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
63.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
64.000 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
65.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
66.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
67.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
68.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
69.000 0 0 0 1 0 0 0 0 0 0 0 0 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
73.000 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
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 0 1 0 1 0 1 0 0 0 0 0 1 0 0 0 1 1 0
77.000 0 0 1 1 1 1 1 0 0 0 0 0 1 1 0 1 0 1 1 0
78.000 0 0 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0
79.000 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
80.000 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
81.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
82.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
83.000 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
84.000 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0
85.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
86.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
87.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
88.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
89.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
90.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
91.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
92.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
93.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
94.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0
#Reported_Model_Average 0.108 0.129 0.108 0.237 0.129 0.194 0.172 0.194 0.151 0.151 0.108 0.086 0.129 0.172 0.140 0.151 0.108 0.215 0.172 0.065
#Overall_Average_Reported 0.146
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1568:A 55 LEU 3HD2 :A 55 LEU C : -0.529: 0
: 1568:A 84 ILE 1HD1 :A 47 ILE 3HD1 : -0.440: 0
: 1568:A 48 ASP 1HB :A 45 PHE O : -0.429: 0
: 1568:A 43 ILE 2HD1 :A 40 PHE HA : -0.425: 0
: 1568:A 16 CYS SG :A 43 ILE 1HD1 : -0.412: 0
#sum2 ::3.19 clashscore : 3.19 clashscore B<40
#summary::1568 atoms:1568 atoms B<40:178303 potential dots:11140.0 A^2:5 bumps:5 bumps B<40:639.9 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1568:A 55 LEU 3HD2 :A 55 LEU C : -0.511: 0
: 1568:A 43 ILE 2HD1 :A 40 PHE HA : -0.469: 0
: 1568:A 48 ASP 1HB :A 45 PHE O : -0.426: 0
: 1568:A 84 ILE 1HD1 :A 47 ILE 3HD1 : -0.420: 0
: 1568:A 73 GLN O :A 79 ASN 2HB : -0.409: 0
: 1568:A 57 LEU 3HD2 :A 41 LEU 3HD2 : -0.407: 0
#sum2 ::3.83 clashscore : 3.83 clashscore B<40
#summary::1568 atoms:1568 atoms B<40:178262 potential dots:11140.0 A^2:6 bumps:6 bumps B<40:625.9 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1568:A 55 LEU 3HD2 :A 55 LEU C : -0.517: 0
: 1568:A 48 ASP 1HB :A 45 PHE O : -0.464: 0
: 1568:A 12 ILE 1HG1 :A 43 ILE 3HD1 : -0.456: 0
: 1568:A 43 ILE 2HD1 :A 40 PHE HA : -0.445: 0
: 1568:A 33 LEU 1HD1 :A 77 LEU 1HD1 : -0.403: 0
#sum2 ::3.19 clashscore : 3.19 clashscore B<40
#summary::1568 atoms:1568 atoms B<40:177986 potential dots:11120.0 A^2:5 bumps:5 bumps B<40:619.3 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1568:A 40 PHE O :A 40 PHE HD2 : -0.514: 0
: 1568:A 33 LEU 2HD1 :A 29 ALA HA : -0.460: 0
: 1568:A 33 LEU 1HD1 :A 77 LEU 1HD1 : -0.450: 0
: 1568:A 33 LEU 3HD1 :A 12 ILE 1HG2 : -0.413: 0
: 1568:A 48 ASP 1HB :A 45 PHE O : -0.452: 0
: 1568:A 59 LYS 2HB :A 56 PRO 1HB : -0.430: 0
: 1568:A 28 HIS 2HB :A 31 ASP 1HB : -0.423: 0
: 1568:A 76 VAL HA :A 28 HIS HA : -0.419: 0
: 1568:A 16 CYS SG :A 43 ILE 1HD1 : -0.412: 0
: 1568:A 69 ALA O :A 64 VAL HA : -0.410: 0
: 1568:A 53 ILE 1HG1 :A 51 PHE 1HB : -0.408: 0
#sum2 ::7.02 clashscore : 7.02 clashscore B<40
#summary::1568 atoms:1568 atoms B<40:178240 potential dots:11140.0 A^2:11 bumps:11 bumps B<40:619.8 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1568:A 55 LEU 3HD2 :A 55 LEU C : -0.501: 0
: 1568:A 43 ILE 2HD1 :A 40 PHE HA : -0.432: 0
: 1568:A 12 ILE 1HG1 :A 43 ILE 3HD1 : -0.407: 0
: 1568:A 83 ARG 1HG :A 79 ASN O : -0.430: 0
: 1568:A 48 ASP 1HB :A 45 PHE O : -0.409: 0
: 1568:A 33 LEU 1HD1 :A 77 LEU 1HD1 : -0.401: 0
#sum2 ::3.83 clashscore : 3.83 clashscore B<40
#summary::1568 atoms:1568 atoms B<40:178302 potential dots:11140.0 A^2:6 bumps:6 bumps B<40:640.3 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1568:A 40 PHE O :A 40 PHE HD2 : -0.581: 0
: 1568:A 33 LEU 2HD1 :A 29 ALA HA : -0.453: 0
: 1568:A 33 LEU 1HD1 :A 77 LEU 1HD1 : -0.423: 0
: 1568:A 33 LEU 3HD1 :A 12 ILE 1HG2 : -0.414: 0
: 1568:A 76 VAL HA :A 28 HIS HA : -0.419: 0
: 1568:A 28 HIS 2HB :A 31 ASP 1HB : -0.403: 0
: 1568:A 30 ILE HB :A 28 HIS CE1 : -0.402: 0
: 1568:A 16 CYS SG :A 43 ILE 1HD1 : -0.415: 0
: 1568:A 80 LEU 1HD1 :A 55 LEU 1HD1 : -0.411: 0
#sum2 ::5.74 clashscore : 5.74 clashscore B<40
#summary::1568 atoms:1568 atoms B<40:178181 potential dots:11140.0 A^2:9 bumps:9 bumps B<40:634.8 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1568:A 40 PHE O :A 40 PHE HD1 : -0.747: 0
: 1568:A 43 ILE 2HD1 :A 40 PHE HA : -0.516: 0
: 1568:A 12 ILE 1HG1 :A 43 ILE 3HD1 : -0.504: 0
: 1568:A 55 LEU 3HD2 :A 55 LEU C : -0.540: 0
: 1568:A 29 ALA HA :A 33 LEU 1HB : -0.444: 0
: 1568:A 33 LEU 1HD1 :A 77 LEU 1HD1 : -0.431: 0
: 1568:A 48 ASP 1HB :A 45 PHE O : -0.429: 0
: 1568:A 28 HIS 2HB :A 31 ASP 1HB : -0.420: 0
#sum2 ::5.10 clashscore : 5.10 clashscore B<40
#summary::1568 atoms:1568 atoms B<40:178249 potential dots:11140.0 A^2:8 bumps:8 bumps B<40:600.8 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1568:A 55 LEU 3HD2 :A 55 LEU C : -0.529: 0
: 1568:A 48 ASP 1HB :A 45 PHE O : -0.479: 0
: 1568:A 16 CYS SG :A 43 ILE 1HD1 : -0.438: 0
: 1568:A 43 ILE 2HD1 :A 40 PHE HA : -0.425: 0
: 1568:A 12 ILE 1HG1 :A 43 ILE 3HD1 : -0.410: 0
: 1568:A 43 ILE HB :A 40 PHE O : -0.403: 0
: 1568:A 76 VAL 2HG1 :A 78 LYS 1HG : -0.430: 0
: 1568:A 41 LEU CD2 :A 41 LEU O : -0.420: 0
: 1568:A 41 LEU 3HD2 :A 41 LEU O : -0.413: 0
#sum2 ::5.74 clashscore : 5.74 clashscore B<40
#summary::1568 atoms:1568 atoms B<40:178094 potential dots:11130.0 A^2:9 bumps:9 bumps B<40:657.3 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1568:A 55 LEU 3HD2 :A 55 LEU C : -0.548: 0
: 1568:A 48 ASP 1HB :A 45 PHE O : -0.472: 0
: 1568:A 43 ILE 2HD1 :A 40 PHE HA : -0.468: 0
: 1568:A 12 ILE 1HG1 :A 43 ILE 3HD1 : -0.463: 0
: 1568:A 16 CYS SG :A 43 ILE 1HD1 : -0.421: 0
: 1568:A 20 ARG HA :A 23 ILE 2HD1 : -0.449: 0
: 1568:A 28 HIS 2HB :A 31 ASP 1HB : -0.424: 0
#sum2 ::4.46 clashscore : 4.46 clashscore B<40
#summary::1568 atoms:1568 atoms B<40:178145 potential dots:11130.0 A^2:7 bumps:7 bumps B<40:613.4 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1568:A 55 LEU 3HD2 :A 55 LEU C : -0.510: 0
: 1568:A 12 ILE 1HG1 :A 43 ILE 3HD1 : -0.508: 0
: 1568:A 43 ILE 2HD1 :A 40 PHE HA : -0.493: 0
: 1568:A 16 CYS SG :A 43 ILE 1HD1 : -0.408: 0
: 1568:A 41 LEU 3HD2 :A 41 LEU O : -0.481: 0
: 1568:A 48 ASP 1HB :A 45 PHE O : -0.456: 0
: 1568:A 28 HIS 2HB :A 31 ASP 1HB : -0.422: 0
#sum2 ::4.46 clashscore : 4.46 clashscore B<40
#summary::1568 atoms:1568 atoms B<40:178235 potential dots:11140.0 A^2:7 bumps:7 bumps B<40:627.4 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1568:A 55 LEU 3HD2 :A 55 LEU C : -0.491: 0
: 1568:A 43 ILE 2HD1 :A 40 PHE HA : -0.467: 0
: 1568:A 12 ILE 1HG1 :A 43 ILE 3HD1 : -0.438: 0
: 1568:A 16 CYS SG :A 43 ILE 1HD1 : -0.428: 0
: 1568:A 48 ASP 1HB :A 45 PHE O : -0.465: 0
#sum2 ::3.19 clashscore : 3.19 clashscore B<40
#summary::1568 atoms:1568 atoms B<40:177953 potential dots:11120.0 A^2:5 bumps:5 bumps B<40:640.3 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1568:A 55 LEU 3HD2 :A 55 LEU C : -0.548: 0
: 1568:A 16 CYS SG :A 43 ILE 1HD1 : -0.497: 0
: 1568:A 48 ASP 1HB :A 45 PHE O : -0.433: 0
: 1568:A 30 ILE HB :A 28 HIS CE1 : -0.406: 0
#sum2 ::2.55 clashscore : 2.55 clashscore B<40
#summary::1568 atoms:1568 atoms B<40:178028 potential dots:11130.0 A^2:4 bumps:4 bumps B<40:625 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1568:A 55 LEU 3HD2 :A 55 LEU C : -0.474: 0
: 1568:A 16 CYS SG :A 43 ILE 1HD1 : -0.451: 0
: 1568:A 43 ILE 2HD1 :A 40 PHE HA : -0.431: 0
: 1568:A 33 LEU 1HD1 :A 77 LEU 1HD1 : -0.444: 0
: 1568:A 48 ASP 1HB :A 45 PHE O : -0.424: 0
: 1568:A 84 ILE 1HD1 :A 47 ILE 3HD1 : -0.408: 0
#sum2 ::3.83 clashscore : 3.83 clashscore B<40
#summary::1568 atoms:1568 atoms B<40:178358 potential dots:11150.0 A^2:6 bumps:6 bumps B<40:639.8 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1568:A 55 LEU 3HD2 :A 55 LEU C : -0.582: 0
: 1568:A 55 LEU C :A 55 LEU CD2 : -0.415: 0
: 1568:A 12 ILE 1HG1 :A 43 ILE 3HD1 : -0.473: 0
: 1568:A 43 ILE 2HD1 :A 40 PHE HA : -0.468: 0
: 1568:A 16 CYS SG :A 43 ILE 1HD1 : -0.430: 0
: 1568:A 48 ASP 1HB :A 45 PHE O : -0.455: 0
: 1568:A 33 LEU 1HD1 :A 77 LEU 1HD1 : -0.435: 0
: 1568:A 76 VAL 2HG1 :A 78 LYS 1HG : -0.426: 0
#sum2 ::5.10 clashscore : 5.10 clashscore B<40
#summary::1568 atoms:1568 atoms B<40:178162 potential dots:11140.0 A^2:8 bumps:8 bumps B<40:608.9 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1568:A 55 LEU 3HD2 :A 55 LEU C : -0.536: 0
: 1568:A 43 ILE 2HD1 :A 40 PHE HA : -0.484: 0
: 1568:A 12 ILE 1HG1 :A 43 ILE 3HD1 : -0.448: 0
: 1568:A 16 CYS SG :A 43 ILE 1HD1 : -0.448: 0
: 1568:A 48 ASP 1HB :A 45 PHE O : -0.479: 0
: 1568:A 98 HIS 1HB :A 94 LEU HA : -0.425: 0
: 1568:A 38 LEU HA :A 41 LEU 2HD1 : -0.404: 0
#sum2 ::4.46 clashscore : 4.46 clashscore B<40
#summary::1568 atoms:1568 atoms B<40:178104 potential dots:11130.0 A^2:7 bumps:7 bumps B<40:628.5 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1568:A 55 LEU 3HD2 :A 55 LEU C : -0.490: 0
: 1568:A 43 ILE 2HD1 :A 40 PHE HA : -0.469: 0
: 1568:A 16 CYS SG :A 43 ILE 1HD1 : -0.431: 0
: 1568:A 12 ILE 1HG1 :A 43 ILE 3HD1 : -0.422: 0
: 1568:A 48 ASP 1HB :A 45 PHE O : -0.455: 0
: 1568:A 20 ARG HA :A 23 ILE 2HD1 : -0.444: 0
: 1568:A 23 ILE 3HG2 :A 77 LEU CD1 : -0.402: 0
#sum2 ::4.46 clashscore : 4.46 clashscore B<40
#summary::1568 atoms:1568 atoms B<40:178085 potential dots:11130.0 A^2:7 bumps:7 bumps B<40:603.6 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1568:A 55 LEU 3HD2 :A 55 LEU C : -0.521: 0
: 1568:A 43 ILE 2HD1 :A 40 PHE HA : -0.480: 0
: 1568:A 12 ILE 1HG1 :A 43 ILE 3HD1 : -0.434: 0
: 1568:A 48 ASP 1HB :A 45 PHE O : -0.452: 0
: 1568:A 30 ILE HB :A 28 HIS CE1 : -0.411: 0
#sum2 ::3.19 clashscore : 3.19 clashscore B<40
#summary::1568 atoms:1568 atoms B<40:177974 potential dots:11120.0 A^2:5 bumps:5 bumps B<40:652.7 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1568:A 55 LEU 3HD2 :A 55 LEU C : -0.505: 0
: 1568:A 43 ILE 2HD1 :A 40 PHE HA : -0.449: 0
: 1568:A 16 CYS SG :A 43 ILE 1HD1 : -0.443: 0
: 1568:A 12 ILE 1HG1 :A 43 ILE 3HD1 : -0.414: 0
: 1568:A 33 LEU 1HD1 :A 77 LEU 1HD1 : -0.445: 0
: 1568:A 84 ILE 1HD1 :A 47 ILE 3HD1 : -0.429: 0
: 1568:A 48 ASP 1HB :A 45 PHE O : -0.429: 0
: 1568:A 38 LEU HA :A 41 LEU 2HD1 : -0.421: 0
: 1568:A 57 LEU 3HD2 :A 41 LEU 3HD2 : -0.409: 0
: 1568:A 76 VAL HA :A 28 HIS HA : -0.415: 0
#sum2 ::6.38 clashscore : 6.38 clashscore B<40
#summary::1568 atoms:1568 atoms B<40:178362 potential dots:11150.0 A^2:10 bumps:10 bumps B<40:617.8 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1568:A 55 LEU 3HD2 :A 55 LEU C : -0.528: 0
: 1568:A 48 ASP 1HB :A 45 PHE O : -0.467: 0
: 1568:A 16 CYS SG :A 43 ILE 1HD1 : -0.444: 0
: 1568:A 43 ILE 2HD1 :A 40 PHE HA : -0.444: 0
: 1568:A 12 ILE 1HG1 :A 43 ILE 3HD1 : -0.405: 0
: 1568:A 20 ARG HA :A 23 ILE 2HD1 : -0.440: 0
: 1568:A 76 VAL HA :A 28 HIS HA : -0.424: 0
: 1568:A 33 LEU 1HD1 :A 77 LEU 1HD1 : -0.409: 0
#sum2 ::5.10 clashscore : 5.10 clashscore B<40
#summary::1568 atoms:1568 atoms B<40:178039 potential dots:11130.0 A^2:8 bumps:8 bumps B<40:622.4 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1568:A 55 LEU 3HD2 :A 55 LEU C : -0.541: 0
: 1568:A 43 ILE 2HD1 :A 40 PHE HA : -0.433: 0
: 1568:A 12 ILE 1HG1 :A 43 ILE 3HD1 : -0.430: 0
#sum2 ::1.91 clashscore : 1.91 clashscore B<40
#summary::1568 atoms:1568 atoms B<40:178168 potential dots:11140.0 A^2:3 bumps:3 bumps B<40:636.9 score
Output from PDB validation software
Summary from PDB validation
May. 10, 16:20:26 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.
none
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 0.016 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 1.0 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
--------------------------------------------------------------------------------
-8.3 CYS A 16 1 N - CA - CB 102.2 110.5
-8.1 CYS A 16 2 N - CA - CB 102.4 110.5
-7.9 CYS A 16 3 N - CA - CB 102.6 110.5
-8.1 CYS A 16 4 N - CA - CB 102.4 110.5
-8.3 CYS A 16 5 N - CA - CB 102.2 110.5
-8.0 CYS A 16 6 N - CA - CB 102.5 110.5
-8.1 CYS A 16 7 N - CA - CB 102.4 110.5
-8.0 CYS A 16 8 N - CA - CB 102.5 110.5
-7.9 CYS A 16 9 N - CA - CB 102.6 110.5
-8.0 CYS A 16 10 N - CA - CB 102.5 110.5
-8.6 CYS A 16 11 N - CA - CB 101.9 110.5
-8.2 CYS A 16 12 N - CA - CB 102.3 110.5
-8.1 CYS A 16 13 N - CA - CB 102.4 110.5
-8.1 CYS A 16 14 N - CA - CB 102.4 110.5
-8.0 CYS A 16 15 N - CA - CB 102.5 110.5
-8.1 CYS A 16 16 N - CA - CB 102.4 110.5
-8.1 CYS A 16 17 N - CA - CB 102.4 110.5
-8.1 CYS A 16 18 N - CA - CB 102.4 110.5
-8.0 CYS A 16 19 N - CA - CB 102.5 110.5
-8.3 CYS A 16 20 N - CA - CB 102.2 110.5
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 GLN 62 1HE2
1 A GLN 62 2HE2
1 A ASN 65 1HD2
1 A ASN 65 2HD2
1 A GLN 73 1HE2
1 A GLN 73 2HE2
1 A ASN 79 1HD2
1 A ASN 79 2HD2
2 A GLN 62 1HE2
2 A GLN 62 2HE2
2 A ASN 65 1HD2
2 A ASN 65 2HD2
2 A GLN 73 1HE2
2 A GLN 73 2HE2
2 A ASN 79 1HD2
2 A ASN 79 2HD2
3 A GLN 62 1HE2
3 A GLN 62 2HE2
3 A ASN 65 1HD2
3 A ASN 65 2HD2
3 A GLN 73 1HE2
3 A GLN 73 2HE2
3 A ASN 79 1HD2
3 A ASN 79 2HD2
4 A GLN 62 1HE2
4 A GLN 62 2HE2
4 A ASN 65 1HD2
4 A ASN 65 2HD2
4 A GLN 73 1HE2
4 A GLN 73 2HE2
4 A ASN 79 1HD2
4 A ASN 79 2HD2
5 A GLN 62 1HE2
5 A GLN 62 2HE2
5 A ASN 65 1HD2
5 A ASN 65 2HD2
5 A GLN 73 1HE2
5 A GLN 73 2HE2
5 A ASN 79 1HD2
5 A ASN 79 2HD2
6 A GLN 62 1HE2
6 A GLN 62 2HE2
6 A ASN 65 1HD2
6 A ASN 65 2HD2
6 A GLN 73 1HE2
6 A GLN 73 2HE2
6 A ASN 79 1HD2
6 A ASN 79 2HD2
7 A GLN 62 1HE2
7 A GLN 62 2HE2
7 A ASN 65 1HD2
7 A ASN 65 2HD2
7 A GLN 73 1HE2
7 A GLN 73 2HE2
7 A ASN 79 1HD2
7 A ASN 79 2HD2
8 A GLN 62 1HE2
8 A GLN 62 2HE2
8 A ASN 65 1HD2
8 A ASN 65 2HD2
8 A GLN 73 1HE2
8 A GLN 73 2HE2
8 A ASN 79 1HD2
8 A ASN 79 2HD2
9 A GLN 62 1HE2
9 A GLN 62 2HE2
9 A ASN 65 1HD2
9 A ASN 65 2HD2
9 A GLN 73 1HE2
9 A GLN 73 2HE2
9 A ASN 79 1HD2
9 A ASN 79 2HD2
10 A GLN 62 1HE2
10 A GLN 62 2HE2
10 A ASN 65 1HD2
10 A ASN 65 2HD2
10 A GLN 73 1HE2
10 A GLN 73 2HE2
10 A ASN 79 1HD2
10 A ASN 79 2HD2
11 A GLN 62 1HE2
11 A GLN 62 2HE2
11 A ASN 65 1HD2
11 A ASN 65 2HD2
11 A GLN 73 1HE2
11 A GLN 73 2HE2
11 A ASN 79 1HD2
11 A ASN 79 2HD2
12 A GLN 62 1HE2
12 A GLN 62 2HE2
12 A ASN 65 1HD2
12 A ASN 65 2HD2
12 A GLN 73 1HE2
12 A GLN 73 2HE2
12 A ASN 79 1HD2
12 A ASN 79 2HD2
13 A GLN 62 1HE2
13 A GLN 62 2HE2
13 A ASN 65 1HD2
13 A ASN 65 2HD2
13 A GLN 73 1HE2
13 A GLN 73 2HE2
13 A ASN 79 1HD2
13 A ASN 79 2HD2
14 A GLN 62 1HE2
14 A GLN 62 2HE2
14 A ASN 65 1HD2
14 A ASN 65 2HD2
14 A GLN 73 1HE2
14 A GLN 73 2HE2
14 A ASN 79 1HD2
14 A ASN 79 2HD2
15 A GLN 62 1HE2
15 A GLN 62 2HE2
15 A ASN 65 1HD2
15 A ASN 65 2HD2
15 A GLN 73 1HE2
15 A GLN 73 2HE2
15 A ASN 79 1HD2
15 A ASN 79 2HD2
16 A GLN 62 1HE2
16 A GLN 62 2HE2
16 A ASN 65 1HD2
16 A ASN 65 2HD2
16 A GLN 73 1HE2
16 A GLN 73 2HE2
16 A ASN 79 1HD2
16 A ASN 79 2HD2
17 A GLN 62 1HE2
17 A GLN 62 2HE2
17 A ASN 65 1HD2
17 A ASN 65 2HD2
17 A GLN 73 1HE2
17 A GLN 73 2HE2
17 A ASN 79 1HD2
17 A ASN 79 2HD2
18 A GLN 62 1HE2
18 A GLN 62 2HE2
18 A ASN 65 1HD2
18 A ASN 65 2HD2
18 A GLN 73 1HE2
18 A GLN 73 2HE2
18 A ASN 79 1HD2
18 A ASN 79 2HD2
19 A GLN 62 1HE2
19 A GLN 62 2HE2
19 A ASN 65 1HD2
19 A ASN 65 2HD2
19 A GLN 73 1HE2
19 A GLN 73 2HE2
19 A ASN 79 1HD2
19 A ASN 79 2HD2
20 A GLN 62 1HE2
20 A GLN 62 2HE2
20 A ASN 65 1HD2
20 A ASN 65 2HD2
20 A GLN 73 1HE2
20 A GLN 73 2HE2
20 A ASN 79 1HD2
20 A ASN 79 2HD2
OTHER IMPORTANT ISSUES
==> The following residues have missing atoms:
RES MOD#C SEQ ATOMS
ASP( 1 A 6) HD2
GLU( 1 A 14) HE2
ASP( 1 A 17) HD2
GLU( 1 A 21) HE2
GLU( 1 A 26) HE2
HIS( 1 A 28) HD1
ASP( 1 A 31) HD2
ASP( 1 A 32) HD2
ASP( 1 A 36) HD2
ASP( 1 A 39) HD2
ASP( 1 A 42) HD2
ASP( 1 A 48) HD2
GLU( 1 A 58) HE2
GLU( 1 A 63) HE2
ASP( 1 A 66) HD2
GLU( 1 A 72) HE2
ASP( 1 A 85) HD2
GLU( 1 A 86) HE2
GLU( 1 A 95) HE2
HIS( 1 A 96) HE2
HIS( 1 A 97) HD1
HIS( 1 A 98) HD1
HIS( 1 A 99) HD1
HIS( 1 A 100) HE2
HIS( 1 A 101) HE2
ASP( 2 A 6) HD2
GLU( 2 A 14) HE2
ASP( 2 A 17) HD2
GLU( 2 A 21) HE2
GLU( 2 A 26) HE2
HIS( 2 A 28) HD1
ASP( 2 A 31) HD2
ASP( 2 A 32) HD2
ASP( 2 A 36) HD2
ASP( 2 A 39) HD2
ASP( 2 A 42) HD2
ASP( 2 A 48) HD2
GLU( 2 A 58) HE2
GLU( 2 A 63) HE2
ASP( 2 A 66) HD2
GLU( 2 A 72) HE2
ASP( 2 A 85) HD2
GLU( 2 A 86) HE2
GLU( 2 A 95) HE2
HIS( 2 A 96) HE2
HIS( 2 A 97) HD1
HIS( 2 A 98) HE2
HIS( 2 A 99) HD1
HIS( 2 A 100) HE2
HIS( 2 A 101) HE2
ASP( 3 A 6) HD2
GLU( 3 A 14) HE2
ASP( 3 A 17) HD2
GLU( 3 A 21) HE2
GLU( 3 A 26) HE2
HIS( 3 A 28) HD1
ASP( 3 A 31) HD2
ASP( 3 A 32) HD2
ASP( 3 A 36) HD2
ASP( 3 A 39) HD2
ASP( 3 A 42) HD2
ASP( 3 A 48) HD2
GLU( 3 A 58) HE2
GLU( 3 A 63) HE2
ASP( 3 A 66) HD2
GLU( 3 A 72) HE2
ASP( 3 A 85) HD2
GLU( 3 A 86) HE2
GLU( 3 A 95) HE2
HIS( 3 A 96) HD1
HIS( 3 A 97) HE2
HIS( 3 A 98) HE2
HIS( 3 A 99) HD1
HIS( 3 A 100) HE2
HIS( 3 A 101) HE2
ASP( 4 A 6) HD2
GLU( 4 A 14) HE2
ASP( 4 A 17) HD2
GLU( 4 A 21) HE2
GLU( 4 A 26) HE2
HIS( 4 A 28) HD1
ASP( 4 A 31) HD2
ASP( 4 A 32) HD2
ASP( 4 A 36) HD2
ASP( 4 A 39) HD2
ASP( 4 A 42) HD2
ASP( 4 A 48) HD2
GLU( 4 A 58) HE2
GLU( 4 A 63) HE2
ASP( 4 A 66) HD2
GLU( 4 A 72) HE2
ASP( 4 A 85) HD2
GLU( 4 A 86) HE2
GLU( 4 A 95) HE2
HIS( 4 A 96) HD1
HIS( 4 A 97) HD1
HIS( 4 A 98) HE2
HIS( 4 A 99) HE2
HIS( 4 A 100) HE2
HIS( 4 A 101) HE2
ASP( 5 A 6) HD2
GLU( 5 A 14) HE2
ASP( 5 A 17) HD2
GLU( 5 A 21) HE2
GLU( 5 A 26) HE2
HIS( 5 A 28) HD1
ASP( 5 A 31) HD2
ASP( 5 A 32) HD2
ASP( 5 A 36) HD2
ASP( 5 A 39) HD2
ASP( 5 A 42) HD2
ASP( 5 A 48) HD2
GLU( 5 A 58) HE2
GLU( 5 A 63) HE2
ASP( 5 A 66) HD2
GLU( 5 A 72) HE2
ASP( 5 A 85) HD2
GLU( 5 A 86) HE2
GLU( 5 A 95) HE2
HIS( 5 A 96) HE2
HIS( 5 A 97) HD1
HIS( 5 A 98) HD1
HIS( 5 A 99) HD1
HIS( 5 A 100) HE2
HIS( 5 A 101) HD1
ASP( 6 A 6) HD2
GLU( 6 A 14) HE2
ASP( 6 A 17) HD2
GLU( 6 A 21) HE2
GLU( 6 A 26) HE2
HIS( 6 A 28) HD1
ASP( 6 A 31) HD2
ASP( 6 A 32) HD2
ASP( 6 A 36) HD2
ASP( 6 A 39) HD2
ASP( 6 A 42) HD2
ASP( 6 A 48) HD2
GLU( 6 A 58) HE2
GLU( 6 A 63) HE2
ASP( 6 A 66) HD2
GLU( 6 A 72) HE2
ASP( 6 A 85) HD2
GLU( 6 A 86) HE2
GLU( 6 A 95) HE2
HIS( 6 A 96) HE2
HIS( 6 A 97) HD1
HIS( 6 A 98) HD1
HIS( 6 A 99) HE2
HIS( 6 A 100) HE2
HIS( 6 A 101) HE2
ASP( 7 A 6) HD2
GLU( 7 A 14) HE2
ASP( 7 A 17) HD2
GLU( 7 A 21) HE2
GLU( 7 A 26) HE2
HIS( 7 A 28) HD1
ASP( 7 A 31) HD2
ASP( 7 A 32) HD2
ASP( 7 A 36) HD2
ASP( 7 A 39) HD2
ASP( 7 A 42) HD2
ASP( 7 A 48) HD2
GLU( 7 A 58) HE2
GLU( 7 A 63) HE2
ASP( 7 A 66) HD2
GLU( 7 A 72) HE2
ASP( 7 A 85) HD2
GLU( 7 A 86) HE2
GLU( 7 A 95) HE2
HIS( 7 A 96) HD1
HIS( 7 A 97) HD1
HIS( 7 A 98) HE2
HIS( 7 A 99) HE2
HIS( 7 A 100) HE2
HIS( 7 A 101) HD1
ASP( 8 A 6) HD2
GLU( 8 A 14) HE2
ASP( 8 A 17) HD2
GLU( 8 A 21) HE2
GLU( 8 A 26) HE2
HIS( 8 A 28) HD1
ASP( 8 A 31) HD2
ASP( 8 A 32) HD2
ASP( 8 A 36) HD2
ASP( 8 A 39) HD2
ASP( 8 A 42) HD2
ASP( 8 A 48) HD2
GLU( 8 A 58) HE2
GLU( 8 A 63) HE2
ASP( 8 A 66) HD2
GLU( 8 A 72) HE2
ASP( 8 A 85) HD2
GLU( 8 A 86) HE2
GLU( 8 A 95) HE2
HIS( 8 A 96) HD1
HIS( 8 A 97) HD1
HIS( 8 A 98) HE2
HIS( 8 A 99) HD1
HIS( 8 A 100) HE2
HIS( 8 A 101) HE2
ASP( 9 A 6) HD2
GLU( 9 A 14) HE2
ASP( 9 A 17) HD2
GLU( 9 A 21) HE2
GLU( 9 A 26) HE2
HIS( 9 A 28) HD1
ASP( 9 A 31) HD2
ASP( 9 A 32) HD2
ASP( 9 A 36) HD2
ASP( 9 A 39) HD2
ASP( 9 A 42) HD2
ASP( 9 A 48) HD2
GLU( 9 A 58) HE2
GLU( 9 A 63) HE2
ASP( 9 A 66) HD2
GLU( 9 A 72) HE2
ASP( 9 A 85) HD2
GLU( 9 A 86) HE2
GLU( 9 A 95) HE2
HIS( 9 A 96) HD1
HIS( 9 A 97) HE2
HIS( 9 A 98) HE2
HIS( 9 A 99) HD1
HIS( 9 A 100) HD1
HIS( 9 A 101) HE2
ASP( 10 A 6) HD2
GLU( 10 A 14) HE2
ASP( 10 A 17) HD2
GLU( 10 A 21) HE2
GLU( 10 A 26) HE2
HIS( 10 A 28) HD1
ASP( 10 A 31) HD2
ASP( 10 A 32) HD2
ASP( 10 A 36) HD2
ASP( 10 A 39) HD2
ASP( 10 A 42) HD2
ASP( 10 A 48) HD2
GLU( 10 A 58) HE2
GLU( 10 A 63) HE2
ASP( 10 A 66) HD2
GLU( 10 A 72) HE2
ASP( 10 A 85) HD2
GLU( 10 A 86) HE2
GLU( 10 A 95) HE2
HIS( 10 A 96) HE2
HIS( 10 A 97) HD1
HIS( 10 A 98) HE2
HIS( 10 A 99) HE2
HIS( 10 A 100) HD1
HIS( 10 A 101) HD1
ASP( 11 A 6) HD2
GLU( 11 A 14) HE2
ASP( 11 A 17) HD2
GLU( 11 A 21) HE2
GLU( 11 A 26) HE2
HIS( 11 A 28) HD1
ASP( 11 A 31) HD2
ASP( 11 A 32) HD2
ASP( 11 A 36) HD2
ASP( 11 A 39) HD2
ASP( 11 A 42) HD2
ASP( 11 A 48) HD2
GLU( 11 A 58) HE2
GLU( 11 A 63) HE2
ASP( 11 A 66) HD2
GLU( 11 A 72) HE2
ASP( 11 A 85) HD2
GLU( 11 A 86) HE2
GLU( 11 A 95) HE2
HIS( 11 A 96) HD1
HIS( 11 A 97) HE2
HIS( 11 A 98) HE2
HIS( 11 A 99) HD1
HIS( 11 A 100) HE2
HIS( 11 A 101) HD1
ASP( 12 A 6) HD2
GLU( 12 A 14) HE2
ASP( 12 A 17) HD2
GLU( 12 A 21) HE2
GLU( 12 A 26) HE2
HIS( 12 A 28) HD1
ASP( 12 A 31) HD2
ASP( 12 A 32) HD2
ASP( 12 A 36) HD2
ASP( 12 A 39) HD2
ASP( 12 A 42) HD2
ASP( 12 A 48) HD2
GLU( 12 A 58) HE2
GLU( 12 A 63) HE2
ASP( 12 A 66) HD2
GLU( 12 A 72) HE2
ASP( 12 A 85) HD2
GLU( 12 A 86) HE2
GLU( 12 A 95) HE2
HIS( 12 A 96) HE2
HIS( 12 A 97) HD1
HIS( 12 A 98) HE2
HIS( 12 A 99) HD1
HIS( 12 A 100) HD1
HIS( 12 A 101) HE2
ASP( 13 A 6) HD2
GLU( 13 A 14) HE2
ASP( 13 A 17) HD2
GLU( 13 A 21) HE2
GLU( 13 A 26) HE2
HIS( 13 A 28) HD1
ASP( 13 A 31) HD2
ASP( 13 A 32) HD2
ASP( 13 A 36) HD2
ASP( 13 A 39) HD2
ASP( 13 A 42) HD2
ASP( 13 A 48) HD2
GLU( 13 A 58) HE2
GLU( 13 A 63) HE2
ASP( 13 A 66) HD2
GLU( 13 A 72) HE2
ASP( 13 A 85) HD2
GLU( 13 A 86) HE2
GLU( 13 A 95) HE2
HIS( 13 A 96) HE2
HIS( 13 A 97) HD1
HIS( 13 A 98) HE2
HIS( 13 A 99) HD1
HIS( 13 A 100) HE2
HIS( 13 A 101) HD1
ASP( 14 A 6) HD2
GLU( 14 A 14) HE2
ASP( 14 A 17) HD2
GLU( 14 A 21) HE2
GLU( 14 A 26) HE2
HIS( 14 A 28) HD1
ASP( 14 A 31) HD2
ASP( 14 A 32) HD2
ASP( 14 A 36) HD2
ASP( 14 A 39) HD2
ASP( 14 A 42) HD2
ASP( 14 A 48) HD2
GLU( 14 A 58) HE2
GLU( 14 A 63) HE2
ASP( 14 A 66) HD2
GLU( 14 A 72) HE2
ASP( 14 A 85) HD2
GLU( 14 A 86) HE2
GLU( 14 A 95) HE2
HIS( 14 A 96) HE2
HIS( 14 A 97) HD1
HIS( 14 A 98) HD1
HIS( 14 A 99) HE2
HIS( 14 A 100) HE2
HIS( 14 A 101) HD1
ASP( 15 A 6) HD2
GLU( 15 A 14) HE2
ASP( 15 A 17) HD2
GLU( 15 A 21) HE2
GLU( 15 A 26) HE2
HIS( 15 A 28) HD1
ASP( 15 A 31) HD2
ASP( 15 A 32) HD2
ASP( 15 A 36) HD2
ASP( 15 A 39) HD2
ASP( 15 A 42) HD2
ASP( 15 A 48) HD2
GLU( 15 A 58) HE2
GLU( 15 A 63) HE2
ASP( 15 A 66) HD2
GLU( 15 A 72) HE2
ASP( 15 A 85) HD2
GLU( 15 A 86) HE2
GLU( 15 A 95) HE2
HIS( 15 A 96) HE2
HIS( 15 A 97) HD1
HIS( 15 A 98) HE2
HIS( 15 A 99) HD1
HIS( 15 A 100) HD1
HIS( 15 A 101) HD1
ASP( 16 A 6) HD2
GLU( 16 A 14) HE2
ASP( 16 A 17) HD2
GLU( 16 A 21) HE2
GLU( 16 A 26) HE2
HIS( 16 A 28) HD1
ASP( 16 A 31) HD2
ASP( 16 A 32) HD2
ASP( 16 A 36) HD2
ASP( 16 A 39) HD2
ASP( 16 A 42) HD2
ASP( 16 A 48) HD2
GLU( 16 A 58) HE2
GLU( 16 A 63) HE2
ASP( 16 A 66) HD2
GLU( 16 A 72) HE2
ASP( 16 A 85) HD2
GLU( 16 A 86) HE2
GLU( 16 A 95) HE2
HIS( 16 A 96) HD1
HIS( 16 A 97) HD1
HIS( 16 A 98) HE2
HIS( 16 A 99) HD1
HIS( 16 A 100) HE2
HIS( 16 A 101) HD1
ASP( 17 A 6) HD2
GLU( 17 A 14) HE2
ASP( 17 A 17) HD2
GLU( 17 A 21) HE2
GLU( 17 A 26) HE2
HIS( 17 A 28) HD1
ASP( 17 A 31) HD2
ASP( 17 A 32) HD2
ASP( 17 A 36) HD2
ASP( 17 A 39) HD2
ASP( 17 A 42) HD2
ASP( 17 A 48) HD2
GLU( 17 A 58) HE2
GLU( 17 A 63) HE2
ASP( 17 A 66) HD2
GLU( 17 A 72) HE2
ASP( 17 A 85) HD2
GLU( 17 A 86) HE2
GLU( 17 A 95) HE2
HIS( 17 A 96) HE2
HIS( 17 A 97) HE2
HIS( 17 A 98) HE2
HIS( 17 A 99) HD1
HIS( 17 A 100) HE2
HIS( 17 A 101) HE2
ASP( 18 A 6) HD2
GLU( 18 A 14) HE2
ASP( 18 A 17) HD2
GLU( 18 A 21) HE2
GLU( 18 A 26) HE2
HIS( 18 A 28) HD1
ASP( 18 A 31) HD2
ASP( 18 A 32) HD2
ASP( 18 A 36) HD2
ASP( 18 A 39) HD2
ASP( 18 A 42) HD2
ASP( 18 A 48) HD2
GLU( 18 A 58) HE2
GLU( 18 A 63) HE2
ASP( 18 A 66) HD2
GLU( 18 A 72) HE2
ASP( 18 A 85) HD2
GLU( 18 A 86) HE2
GLU( 18 A 95) HE2
HIS( 18 A 96) HE2
HIS( 18 A 97) HD1
HIS( 18 A 98) HD1
HIS( 18 A 99) HE2
HIS( 18 A 100) HE2
HIS( 18 A 101) HE2
ASP( 19 A 6) HD2
GLU( 19 A 14) HE2
ASP( 19 A 17) HD2
GLU( 19 A 21) HE2
GLU( 19 A 26) HE2
HIS( 19 A 28) HD1
ASP( 19 A 31) HD2
ASP( 19 A 32) HD2
ASP( 19 A 36) HD2
ASP( 19 A 39) HD2
ASP( 19 A 42) HD2
ASP( 19 A 48) HD2
GLU( 19 A 58) HE2
GLU( 19 A 63) HE2
ASP( 19 A 66) HD2
GLU( 19 A 72) HE2
ASP( 19 A 85) HD2
GLU( 19 A 86) HE2
GLU( 19 A 95) HE2
HIS( 19 A 96) HE2
HIS( 19 A 97) HE2
HIS( 19 A 98) HD1
HIS( 19 A 99) HD1
HIS( 19 A 100) HD1
HIS( 19 A 101) HE2
ASP( 20 A 6) HD2
GLU( 20 A 14) HE2
ASP( 20 A 17) HD2
GLU( 20 A 21) HE2
GLU( 20 A 26) HE2
HIS( 20 A 28) HD1
ASP( 20 A 31) HD2
ASP( 20 A 32) HD2
ASP( 20 A 36) HD2
ASP( 20 A 39) HD2
ASP( 20 A 42) HD2
ASP( 20 A 48) HD2
GLU( 20 A 58) HE2
GLU( 20 A 63) HE2
ASP( 20 A 66) HD2
GLU( 20 A 72) HE2
ASP( 20 A 85) HD2
GLU( 20 A 86) HE2
GLU( 20 A 95) HE2
HIS( 20 A 96) HD1
HIS( 20 A 97) HD1
HIS( 20 A 98) HE2
HIS( 20 A 99) HE2
HIS( 20 A 100) HE2
HIS( 20 A 101) HE2
==> The following residues have extra atoms:
RES MOD#C SEQ ATOMS
HIS( 1 A 101) O2
HIS( 2 A 101) O2
HIS( 3 A 101) O2
HIS( 4 A 101) O2
HIS( 5 A 101) O2
HIS( 6 A 101) O2
HIS( 7 A 101) O2
HIS( 8 A 101) O2
HIS( 9 A 101) O2
HIS( 10 A 101) O2
HIS( 11 A 101) O2
HIS( 12 A 101) O2
HIS( 13 A 101) O2
HIS( 14 A 101) O2
HIS( 15 A 101) O2
HIS( 16 A 101) O2
HIS( 17 A 101) O2
HIS( 18 A 101) O2
HIS( 19 A 101) O2
HIS( 20 A 101) O2
RPR324_R3Cons_em_bcr3.pdb: Missing KEYWDS records
RPR324_R3Cons_em_bcr3.pdb: Missing TITLE record