Detailed results of STR70_R3Cons_em_bcr3 by PSVS
Output from PDBStat
Constraints analysis
table of NOE constraints
# -------------- SUMMARY OF RESTRAINTS ---------------
# TOTAL NUMBER OF NOE RESTRAINTS : 1513
# INTRA-RESIDUE RESTRAINTS (I=J) : 373
# SEQUENTIAL RESTRAINTS (I-J)=1 : 424
# BACKBONE-BACKBONE : 107
# BACKBONE-SIDE CHAIN : 30
# SIDE CHAIN-SIDE CHAIN : 287
# MEDIUM RANGE RESTRAINTS 1<(I-J)<5 : 206
# BACKBONE-BACKBONE : 42
# BACKBONE-SIDE CHAIN : 50
# SIDE CHAIN-SIDE CHAIN : 114
# LONG RANGE RESTRAINTS (I-J)>=5 : 510
# TOTAL HYDROGEN BOND RESTRAINTS : 0
# LONG RANGE H-BOND RESTR. (I-J)>=5 : 0
# DISULFIDE RESTRAINTS : 0
# INTRA-CHAIN RESTRAINTS : 1513
# 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
ALA 2 0 0.0 0.0 0.0 0.0 0.0
ASN 3 0 0.0 0.0 0.0 0.0 0.0
ASP 4 0 0.0 0.0 0.0 0.0 0.0
THR 5 0 0.0 0.0 0.0 0.0 0.0
PRO 6 0 0.0 0.0 0.0 0.0 0.0
PHE 7 0 0.0 0.0 0.0 0.0 0.0
SER 8 0 0.0 0.0 0.0 0.0 0.0
ALA 9 0 0.0 0.0 0.0 0.0 0.0
LEU 10 0 0.0 0.0 0.0 0.0 0.0
TRP 11 5 15.5 3.0 3.0 9.5 0.0
GLN 12 7 10.0 5.0 5.0 0.0 0.0
ARG 13 9 4.0 3.0 1.0 0.0 0.0
LEU 14 8 7.0 4.0 1.0 2.0 0.0
LEU 15 7 15.5 5.5 6.5 3.5 0.0
THR 16 1 5.0 3.5 1.5 0.0 0.0
ARG 17 0 1.5 1.0 0.0 0.5 0.0
GLY 18 0 0.0 0.0 0.0 0.0 0.0
TRP 19 5 19.0 1.5 0.0 17.5 0.0
GLN 20 7 7.5 1.5 1.0 5.0 0.0
PRO 21 0 13.5 3.5 0.0 10.0 0.0
VAL 22 2 22.0 7.0 1.0 14.0 0.0
GLU 23 6 17.5 7.0 5.0 5.5 0.0
ALA 24 1 12.5 3.5 2.0 7.0 0.0
SER 25 0 0.5 0.0 0.5 0.0 0.0
THR 26 1 6.0 0.5 5.5 0.0 0.0
VAL 27 3 21.5 3.5 9.5 8.5 0.0
ASP 28 3 6.5 5.0 1.5 0.0 0.0
ASP 29 3 9.0 4.0 5.0 0.0 0.0
TRP 30 6 26.5 8.0 7.0 11.5 0.0
ILE 31 7 25.5 10.0 7.0 8.5 0.0
LYS 32 12 10.5 7.0 3.5 0.0 0.0
ARG 33 7 9.0 7.5 1.5 0.0 0.0
VAL 34 3 24.0 7.0 8.0 9.0 0.0
GLY 35 0 8.0 4.0 1.5 2.5 0.0
ASP 36 2 11.0 4.5 2.0 4.5 0.0
GLY 37 0 16.5 5.5 1.5 9.5 0.0
VAL 38 1 22.5 5.5 0.5 16.5 0.0
ILE 39 5 25.0 6.0 1.5 17.5 0.0
LEU 40 7 24.0 6.5 0.5 17.0 0.0
LEU 41 4 17.5 5.5 1.5 10.5 0.0
SER 42 3 6.0 2.0 0.0 4.0 0.0
SER 43 0 0.0 0.0 0.0 0.0 0.0
ASP 44 0 0.0 0.0 0.0 0.0 0.0
PRO 45 0 0.0 0.0 0.0 0.0 0.0
ARG 46 0 0.0 0.0 0.0 0.0 0.0
ARG 47 0 0.0 0.0 0.0 0.0 0.0
THR 48 0 0.0 0.0 0.0 0.0 0.0
PRO 49 0 0.0 0.0 0.0 0.0 0.0
GLU 50 0 0.0 0.0 0.0 0.0 0.0
VAL 51 0 0.0 0.0 0.0 0.0 0.0
SER 52 0 0.0 0.0 0.0 0.0 0.0
ASP 53 0 0.0 0.0 0.0 0.0 0.0
ASN 54 0 0.0 0.0 0.0 0.0 0.0
PRO 55 0 10.5 2.5 2.5 5.5 0.0
VAL 56 1 6.5 4.5 1.5 0.5 0.0
MET 57 2 5.0 3.5 1.0 0.5 0.0
ILE 58 4 16.0 5.0 6.5 4.5 0.0
ALA 59 1 11.0 4.5 3.5 3.0 0.0
GLU 60 10 6.0 3.5 2.0 0.5 0.0
LEU 61 7 22.0 5.0 10.5 6.5 0.0
LEU 62 5 19.5 5.5 1.5 12.5 0.0
ARG 63 6 6.0 4.0 2.0 0.0 0.0
GLU 64 4 11.5 4.0 6.0 1.5 0.0
PHE 65 5 14.0 4.0 2.5 7.5 0.0
PRO 66 0 1.0 1.0 0.0 0.0 0.0
GLN 67 9 4.5 3.5 1.0 0.0 0.0
PHE 68 6 12.5 6.5 3.5 2.5 0.0
ASP 69 3 4.0 4.0 0.0 0.0 0.0
TRP 70 8 31.0 4.0 2.5 24.5 0.0
GLN 71 5 20.0 5.5 0.0 14.5 0.0
VAL 72 2 21.0 5.5 1.0 14.5 0.0
ALA 73 0 15.0 5.0 0.0 10.0 0.0
VAL 74 2 20.5 5.0 0.5 15.0 0.0
ALA 75 0 12.5 4.0 1.0 7.5 0.0
ASP 76 0 3.5 2.0 0.0 1.5 0.0
LEU 77 4 5.5 5.0 0.0 0.5 0.0
GLU 78 5 6.0 6.0 0.0 0.0 0.0
GLN 79 9 10.5 3.5 1.5 5.5 0.0
SER 80 1 10.0 2.0 3.0 5.0 0.0
GLU 81 6 2.0 2.0 0.0 0.0 0.0
ALA 82 1 6.5 3.0 3.5 0.0 0.0
ILE 83 6 20.0 5.0 5.0 10.0 0.0
GLY 84 1 12.0 4.5 1.5 6.0 0.0
ASP 85 3 6.0 2.5 3.5 0.0 0.0
ARG 86 9 7.5 6.0 1.0 0.5 0.0
PHE 87 6 23.0 7.5 6.5 9.0 0.0
ASN 88 2 6.5 5.5 1.0 0.0 0.0
VAL 89 4 17.5 2.5 3.5 11.5 0.0
ARG 90 0 0.0 0.0 0.0 0.0 0.0
ARG 91 0 0.0 0.0 0.0 0.0 0.0
PHE 92 0 0.0 0.0 0.0 0.0 0.0
PRO 93 0 1.0 1.0 0.0 0.0 0.0
ALA 94 0 12.0 3.5 0.5 8.0 0.0
THR 95 2 17.0 6.0 0.0 11.0 0.0
LEU 96 9 22.5 6.5 2.5 13.5 0.0
VAL 97 2 15.0 6.0 0.5 8.5 0.0
PHE 98 7 23.0 5.5 2.0 15.5 0.0
THR 99 1 11.5 4.5 1.5 5.5 0.0
ASP 100 4 7.5 4.5 2.5 0.5 0.0
GLY 101 0 9.0 4.0 0.5 4.5 0.0
LYS 102 17 6.5 3.0 3.0 0.5 0.0
LEU 103 4 19.0 4.5 3.0 11.5 0.0
ARG 104 6 12.5 6.0 0.0 6.5 0.0
GLY 105 0 11.5 5.0 3.0 3.5 0.0
ALA 106 0 11.0 3.0 0.0 8.0 0.0
LEU 107 5 13.5 1.0 0.0 12.5 0.0
SER 108 0 0.0 0.0 0.0 0.0 0.0
GLY 109 0 0.0 0.0 0.0 0.0 0.0
ILE 110 1 0.0 0.0 0.0 0.0 0.0
HIS 111 0 0.0 0.0 0.0 0.0 0.0
PRO 112 0 0.0 0.0 0.0 0.0 0.0
TRP 113 3 14.5 3.0 3.5 8.0 0.0
ALA 114 0 5.0 4.5 0.5 0.0 0.0
GLU 115 4 5.5 4.5 1.0 0.0 0.0
LEU 116 7 12.5 6.5 4.0 2.0 0.0
LEU 117 7 8.5 6.5 1.5 0.5 0.0
THR 118 2 5.5 4.5 1.0 0.0 0.0
LEU 119 6 7.0 5.0 1.5 0.5 0.0
MET 120 2 12.0 6.0 3.0 3.0 0.0
ARG 121 7 10.5 5.5 2.5 2.5 0.0
SER 122 3 4.0 4.0 0.0 0.0 0.0
ILE 123 6 12.5 4.5 2.5 5.5 0.0
VAL 124 3 11.0 5.5 1.5 4.0 0.0
ASP 125 3 4.5 4.0 0.5 0.0 0.0
THR 126 0 5.0 5.0 0.0 0.0 0.0
PRO 127 0 3.0 3.0 0.0 0.0 0.0
ALA 128 0 0.0 0.0 0.0 0.0 0.0
ALA 129 0 0.0 0.0 0.0 0.0 0.0
GLN 130 0 0.0 0.0 0.0 0.0 0.0
GLU 131 0 0.0 0.0 0.0 0.0 0.0
THR 132 0 0.0 0.0 0.0 0.0 0.0
VAL 133 0 0.0 0.0 0.0 0.0 0.0
GLN 134 0 0.0 0.0 0.0 0.0 0.0
LEU 135 0 0.0 0.0 0.0 0.0 0.0
GLU 136 0 0.0 0.0 0.0 0.0 0.0
HIS 137 0 0.0 0.0 0.0 0.0 0.0
HIS 138 0 0.0 0.0 0.0 0.0 0.0
HIS 139 0 0.0 0.0 0.0 0.0 0.0
HIS 140 0 0.0 0.0 0.0 0.0 0.0
HIS 141 0 0.0 0.0 0.0 0.0 0.0
HIS 142 0 0.0 0.0 0.0 0.0 0.0
# TOTAL 373 1140.0 424.0 206.0 510.0 0.0
# TOTAL NUMBER OF RESTRAINTS (CHECKING): 1513.0
List of conformationally-resticting NOE constraints
assign ((resid 11 and name HN )) ( (resid 11 and name HB2 )) 2.73 0.94 0.94
assign ((resid 11 and name HN )) ( (resid 11 and name HB1 )) 2.73 0.94 0.94
assign ((resid 11 and name HN )) ( (resid 12 and name HN )) 2.84 1.05 1.05
assign ((resid 11 and name HA )) ( (resid 11 and name HE3 )) 3.32 1.53 1.53
assign ((resid 11 and name HA )) ( (resid 11 and name HZ3 )) 3.65 1.85 1.85
assign ((resid 11 and name HA )) ( (resid 14 and name HD2* )) 3.31 1.51 1.51
assign ((resid 11 and name HB2 )) ( (resid 12 and name HN )) 2.81 1.02 1.02
assign ((resid 11 and name HB1 )) ( (resid 12 and name HN )) 2.81 1.02 1.02
assign ((resid 11 and name HB* )) ( (resid 11 and name HZ3 )) 3.86 2.06 2.06
assign ((resid 11 and name HD1 )) ( (resid 12 and name HN )) 3.65 1.85 1.85
assign ((resid 11 and name HD1 )) ( (resid 12 and name HB* )) 4.09 2.29 2.29
assign ((resid 11 and name HD1 )) ( (resid 15 and name HD1* )) 4.16 2.37 2.37
assign ((resid 11 and name HE3 )) ( (resid 14 and name HD2* )) 3.90 2.10 2.10
assign ((resid 11 and name HE1 )) ( (resid 12 and name HN )) 3.65 1.85 1.85
assign ((resid 11 and name HE1 )) ( (resid 15 and name HD1* )) 2.81 1.02 1.02
assign ((resid 11 and name HE1 )) ( (resid 15 and name HD2* )) 2.83 1.03 1.03
assign ((resid 11 and name HE1 )) ( (resid 21 and name HB* )) 4.09 2.29 2.29
assign ((resid 11 and name HZ3 )) ( (resid 74 and name HB )) 3.65 1.85 1.85
assign ((resid 11 and name HZ3 )) ( (resid 74 and name HG1* )) 4.16 2.37 2.37
assign ((resid 11 and name HZ3 )) ( (resid 74 and name HG2* )) 3.91 2.12 2.12
assign ((resid 11 and name HZ2 )) ( (resid 15 and name HD1* )) 3.63 1.84 1.84
assign ((resid 11 and name HZ2 )) ( (resid 21 and name HA )) 3.65 1.85 1.85
assign ((resid 11 and name HZ2 )) ( (resid 21 and name HB2 )) 3.59 1.79 1.79
assign ((resid 11 and name HZ2 )) ( (resid 21 and name HB1 )) 3.59 1.79 1.79
assign ((resid 11 and name HZ2 )) ( (resid 21 and name HG2 )) 3.65 1.85 1.85
assign ((resid 11 and name HZ2 )) ( (resid 21 and name HG1 )) 3.65 1.85 1.85
assign ((resid 11 and name HZ2 )) ( (resid 76 and name HN )) 3.65 1.85 1.85
assign ((resid 11 and name HH2 )) ( (resid 21 and name HA )) 3.65 1.85 1.85
assign ((resid 11 and name HH2 )) ( (resid 21 and name HB2 )) 3.65 1.85 1.85
assign ((resid 11 and name HH2 )) ( (resid 21 and name HB1 )) 3.65 1.85 1.85
assign ((resid 11 and name HH2 )) ( (resid 21 and name HG* )) 4.09 2.29 2.29
assign ((resid 11 and name HH2 )) ( (resid 74 and name HG1* )) 3.31 1.51 1.51
assign ((resid 11 and name HH2 )) ( (resid 74 and name HG2* )) 3.85 2.06 2.06
assign ((resid 11 and name HH2 )) ( (resid 75 and name HA )) 3.65 1.85 1.85
assign ((resid 11 and name HH2 )) ( (resid 76 and name HN )) 3.65 1.85 1.85
assign ((resid 11 and name HH2 )) ( (resid 76 and name HA )) 3.65 1.85 1.85
assign ((resid 12 and name HN )) ( (resid 12 and name HB2 )) 2.59 0.80 0.80
assign ((resid 12 and name HN )) ( (resid 12 and name HB1 )) 2.59 0.80 0.80
assign ((resid 12 and name HN )) ( (resid 12 and name HB* )) 2.40 0.60 0.60
assign ((resid 12 and name HN )) ( (resid 12 and name HG2 )) 3.46 1.67 1.67
assign ((resid 12 and name HN )) ( (resid 12 and name HG1 )) 3.46 1.67 1.67
assign ((resid 12 and name HN )) ( (resid 12 and name HG* )) 3.20 1.41 1.41
assign ((resid 12 and name HN )) ( (resid 13 and name HN )) 2.73 0.94 0.94
assign ((resid 12 and name HA )) ( (resid 12 and name HE2* )) 4.08 2.29 2.29
assign ((resid 12 and name HA )) ( (resid 15 and name HN )) 2.90 1.11 1.11
assign ((resid 12 and name HA )) ( (resid 15 and name HB2 )) 3.09 1.29 1.29
assign ((resid 12 and name HA )) ( (resid 15 and name HB1 )) 3.09 1.29 1.29
assign ((resid 12 and name HA )) ( (resid 15 and name HB* )) 2.73 0.94 0.94
assign ((resid 12 and name HA )) ( (resid 15 and name HG )) 3.65 1.85 1.85
assign ((resid 12 and name HA )) ( (resid 15 and name HD1* )) 3.42 1.62 1.62
assign ((resid 12 and name HB2 )) ( (resid 13 and name HN )) 3.09 1.29 1.29
assign ((resid 12 and name HB1 )) ( (resid 13 and name HN )) 3.09 1.29 1.29
assign ((resid 12 and name HB* )) ( (resid 13 and name HN )) 2.70 0.90 0.90
assign ((resid 12 and name HG2 )) ( (resid 15 and name HD2* )) 4.16 2.37 2.37
assign ((resid 12 and name HG1 )) ( (resid 15 and name HD2* )) 4.16 2.37 2.37
assign ((resid 12 and name HG* )) ( (resid 15 and name HD1* )) 4.60 2.81 2.81
assign ((resid 12 and name HG* )) ( (resid 16 and name HB )) 4.09 2.29 2.29
assign ((resid 13 and name HN )) ( (resid 13 and name HB2 )) 2.81 1.02 1.02
assign ((resid 13 and name HN )) ( (resid 13 and name HB1 )) 2.81 1.02 1.02
assign ((resid 13 and name HN )) ( (resid 13 and name HB* )) 2.63 0.84 0.84
assign ((resid 13 and name HN )) ( (resid 13 and name HG2 )) 3.65 1.85 1.85
assign ((resid 13 and name HN )) ( (resid 13 and name HG1 )) 3.65 1.85 1.85
assign ((resid 13 and name HN )) ( (resid 13 and name HG* )) 3.30 1.51 1.51
assign ((resid 13 and name HN )) ( (resid 13 and name HD2 )) 3.65 1.85 1.85
assign ((resid 13 and name HN )) ( (resid 13 and name HD1 )) 3.65 1.85 1.85
assign ((resid 13 and name HN )) ( (resid 14 and name HN )) 3.00 1.20 1.20
assign ((resid 13 and name HA )) ( (resid 16 and name HB )) 2.67 0.88 0.88
assign ((resid 13 and name HA )) ( (resid 16 and name HG2* )) 4.13 2.34 2.34
assign ((resid 13 and name HB* )) ( (resid 13 and name HG* )) 2.14 0.34 0.34
assign ((resid 13 and name HG* )) ( (resid 14 and name HG )) 3.58 1.78 1.78
assign ((resid 14 and name HN )) ( (resid 14 and name HB2 )) 2.89 1.09 1.09
assign ((resid 14 and name HN )) ( (resid 14 and name HB1 )) 2.89 1.09 1.09
assign ((resid 14 and name HN )) ( (resid 14 and name HB* )) 2.76 0.97 0.97
assign ((resid 14 and name HN )) ( (resid 14 and name HG )) 3.65 1.85 1.85
assign ((resid 14 and name HN )) ( (resid 14 and name HD1* )) 3.36 1.56 1.56
assign ((resid 14 and name HN )) ( (resid 14 and name HD2* )) 3.59 1.79 1.79
assign ((resid 14 and name HN )) ( (resid 15 and name HN )) 2.72 0.92 0.92
assign ((resid 14 and name HA )) ( (resid 14 and name HD1* )) 3.00 1.20 1.20
assign ((resid 14 and name HA )) ( (resid 14 and name HD2* )) 3.18 1.39 1.39
assign ((resid 14 and name HB2 )) ( (resid 15 and name HN )) 2.80 1.00 1.00
assign ((resid 14 and name HB1 )) ( (resid 15 and name HN )) 2.80 1.00 1.00
assign ((resid 14 and name HB* )) ( (resid 15 and name HN )) 2.67 0.87 0.87
assign ((resid 14 and name HB* )) ( (resid 74 and name HG2* )) 4.60 2.81 2.81
assign ((resid 14 and name HG )) ( (resid 55 and name HG* )) 4.09 2.29 2.29
assign ((resid 14 and name HD1* )) ( (resid 15 and name HN )) 4.04 2.24 2.24
assign ((resid 14 and name HD1* )) ( (resid 19 and name HE3 )) 3.22 1.42 1.42
assign ((resid 14 and name HD1* )) ( (resid 19 and name HZ3 )) 3.29 1.50 1.50
assign ((resid 14 and name HD2* )) ( (resid 15 and name HN )) 4.16 2.37 2.37
assign ((resid 15 and name HN )) ( (resid 15 and name HB2 )) 2.75 0.95 0.95
assign ((resid 15 and name HN )) ( (resid 15 and name HB1 )) 2.75 0.95 0.95
assign ((resid 15 and name HN )) ( (resid 15 and name HB* )) 2.56 0.77 0.77
assign ((resid 15 and name HN )) ( (resid 15 and name HG )) 2.81 1.02 1.02
assign ((resid 15 and name HN )) ( (resid 15 and name HD2* )) 2.92 1.13 1.13
assign ((resid 15 and name HN )) ( (resid 16 and name HN )) 2.64 0.85 0.85
assign ((resid 15 and name HA )) ( (resid 15 and name HD1* )) 3.49 1.70 1.70
assign ((resid 15 and name HA )) ( (resid 15 and name HD2* )) 2.89 1.10 1.10
assign ((resid 15 and name HB2 )) ( (resid 16 and name HN )) 3.62 1.82 1.82
assign ((resid 15 and name HB1 )) ( (resid 16 and name HN )) 3.62 1.82 1.82
assign ((resid 15 and name HB* )) ( (resid 16 and name HN )) 3.50 1.70 1.70
assign ((resid 15 and name HG )) ( (resid 16 and name HN )) 3.65 1.85 1.85
assign ((resid 15 and name HD1* )) ( (resid 21 and name HG* )) 3.59 1.80 1.80
assign ((resid 15 and name HD2* )) ( (resid 20 and name HE2* )) 4.60 2.80 2.80
assign ((resid 15 and name HD2* )) ( (resid 21 and name HG2 )) 3.67 1.87 1.87
assign ((resid 15 and name HD2* )) ( (resid 21 and name HG1 )) 3.67 1.87 1.87
assign ((resid 15 and name HD2* )) ( (resid 21 and name HG* )) 3.52 1.72 1.72
assign ((resid 15 and name HD2* )) ( (resid 21 and name HD2 )) 4.10 2.30 2.30
assign ((resid 15 and name HD2* )) ( (resid 21 and name HD1 )) 4.10 2.30 2.30
assign ((resid 16 and name HN )) ( (resid 16 and name HB )) 2.89 1.09 1.09
assign ((resid 16 and name HN )) ( (resid 17 and name HN )) 3.43 1.64 1.64
assign ((resid 16 and name HB )) ( (resid 17 and name HN )) 3.24 1.45 1.45
assign ((resid 17 and name HD* )) ( (resid 57 and name HN )) 4.09 2.29 2.29
assign ((resid 19 and name HN )) ( (resid 19 and name HD1 )) 3.65 1.85 1.85
assign ((resid 19 and name HN )) ( (resid 19 and name HE3 )) 3.65 1.85 1.85
assign ((resid 19 and name HN )) ( (resid 19 and name HE1 )) 3.41 1.62 1.62
assign ((resid 19 and name HA )) ( (resid 19 and name HD1 )) 3.12 1.33 1.33
assign ((resid 19 and name HA )) ( (resid 19 and name HE1 )) 3.65 1.85 1.85
assign ((resid 19 and name HA )) ( (resid 20 and name HN )) 2.59 0.80 0.80
assign ((resid 19 and name HA )) ( (resid 72 and name HG2* )) 3.68 1.89 1.89
assign ((resid 19 and name HA )) ( (resid 73 and name HA )) 2.84 1.05 1.05
assign ((resid 19 and name HB2 )) ( (resid 20 and name HN )) 2.97 1.17 1.17
assign ((resid 19 and name HB2 )) ( (resid 74 and name HG1* )) 4.15 2.35 2.35
assign ((resid 19 and name HB2 )) ( (resid 74 and name HG2* )) 4.16 2.37 2.37
assign ((resid 19 and name HB1 )) ( (resid 20 and name HN )) 2.64 0.85 0.85
assign ((resid 19 and name HB1 )) ( (resid 74 and name HG1* )) 4.16 2.37 2.37
assign ((resid 19 and name HB1 )) ( (resid 74 and name HG2* )) 4.16 2.37 2.37
assign ((resid 19 and name HD1 )) ( (resid 72 and name HB )) 2.75 0.95 0.95
assign ((resid 19 and name HD1 )) ( (resid 72 and name HG1* )) 4.16 2.37 2.37
assign ((resid 19 and name HD1 )) ( (resid 72 and name HG2* )) 4.16 2.37 2.37
assign ((resid 19 and name HE3 )) ( (resid 74 and name HG1* )) 4.16 2.37 2.37
assign ((resid 19 and name HE1 )) ( (resid 58 and name HG2* )) 3.23 1.44 1.44
assign ((resid 19 and name HE1 )) ( (resid 59 and name HB* )) 3.63 1.84 1.84
assign ((resid 19 and name HE1 )) ( (resid 72 and name HN )) 3.65 1.85 1.85
assign ((resid 19 and name HE1 )) ( (resid 72 and name HG2* )) 3.28 1.48 1.48
assign ((resid 19 and name HZ3 )) ( (resid 40 and name HD1* )) 3.91 2.12 2.12
assign ((resid 19 and name HZ3 )) ( (resid 40 and name HD2* )) 4.15 2.35 2.35
assign ((resid 19 and name HZ3 )) ( (resid 55 and name HB2 )) 3.65 1.85 1.85
assign ((resid 19 and name HZ3 )) ( (resid 55 and name HB1 )) 3.65 1.85 1.85
assign ((resid 19 and name HZ3 )) ( (resid 74 and name HG1* )) 4.16 2.37 2.37
assign ((resid 19 and name HZ2 )) ( (resid 58 and name HB )) 3.65 1.85 1.85
assign ((resid 19 and name HZ2 )) ( (resid 58 and name HG2* )) 4.16 2.37 2.37
assign ((resid 19 and name HZ2 )) ( (resid 59 and name HN )) 3.65 1.85 1.85
assign ((resid 19 and name HZ2 )) ( (resid 59 and name HA )) 3.65 1.85 1.85
assign ((resid 19 and name HZ2 )) ( (resid 59 and name HB* )) 3.43 1.64 1.64
assign ((resid 19 and name HZ2 )) ( (resid 72 and name HG2* )) 4.16 2.37 2.37
assign ((resid 19 and name HH2 )) ( (resid 40 and name HG )) 3.65 1.85 1.85
assign ((resid 19 and name HH2 )) ( (resid 40 and name HD1* )) 4.11 2.32 2.32
assign ((resid 19 and name HH2 )) ( (resid 40 and name HD2* )) 3.90 2.10 2.10
assign ((resid 19 and name HH2 )) ( (resid 55 and name HB2 )) 3.65 1.85 1.85
assign ((resid 19 and name HH2 )) ( (resid 55 and name HG* )) 4.09 2.29 2.29
assign ((resid 19 and name HH2 )) ( (resid 56 and name HA )) 3.65 1.85 1.85
assign ((resid 19 and name HH2 )) ( (resid 59 and name HN )) 3.65 1.85 1.85
assign ((resid 19 and name HH2 )) ( (resid 59 and name HB* )) 3.96 2.16 2.16
assign ((resid 20 and name HN )) ( (resid 20 and name HB2 )) 2.58 0.78 0.78
assign ((resid 20 and name HN )) ( (resid 20 and name HB1 )) 2.58 0.78 0.78
assign ((resid 20 and name HN )) ( (resid 20 and name HB* )) 2.47 0.68 0.68
assign ((resid 20 and name HN )) ( (resid 20 and name HG2 )) 3.65 1.85 1.85
assign ((resid 20 and name HN )) ( (resid 20 and name HG1 )) 3.65 1.85 1.85
assign ((resid 20 and name HN )) ( (resid 20 and name HG* )) 3.47 1.67 1.67
assign ((resid 20 and name HN )) ( (resid 73 and name HA )) 2.52 0.72 0.72
assign ((resid 20 and name HA )) ( (resid 20 and name HE2* )) 4.08 2.29 2.29
assign ((resid 20 and name HB2 )) ( (resid 30 and name HE1 )) 3.65 1.85 1.85
assign ((resid 20 and name HB2 )) ( (resid 73 and name HA )) 3.65 1.85 1.85
assign ((resid 20 and name HB2 )) ( (resid 73 and name HB* )) 4.16 2.37 2.37
assign ((resid 20 and name HB1 )) ( (resid 30 and name HE1 )) 3.65 1.85 1.85
assign ((resid 20 and name HB1 )) ( (resid 73 and name HA )) 3.65 1.85 1.85
assign ((resid 20 and name HB1 )) ( (resid 73 and name HB* )) 4.16 2.37 2.37
assign ((resid 20 and name HB* )) ( (resid 30 and name HE1 )) 3.52 1.73 1.73
assign ((resid 20 and name HG2 )) ( (resid 22 and name HG1* )) 4.16 2.37 2.37
assign ((resid 20 and name HG1 )) ( (resid 22 and name HG1* )) 4.16 2.37 2.37
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assign ((resid 103 and name HN )) ( (resid 103 and name HB* )) 2.77 0.98 0.98
assign ((resid 103 and name HN )) ( (resid 103 and name HG )) 3.65 1.85 1.85
assign ((resid 103 and name HA )) ( (resid 103 and name HD1* )) 3.01 1.22 1.22
assign ((resid 103 and name HA )) ( (resid 103 and name HD2* )) 3.79 1.99 1.99
assign ((resid 103 and name HA )) ( (resid 104 and name HN )) 2.31 0.52 0.52
assign ((resid 103 and name HA )) ( (resid 105 and name HN )) 2.90 1.11 1.11
assign ((resid 103 and name HB* )) ( (resid 104 and name HN )) 3.61 1.81 1.81
assign ((resid 103 and name HG )) ( (resid 104 and name HN )) 3.65 1.85 1.85
assign ((resid 103 and name HG )) ( (resid 105 and name HN )) 3.63 1.84 1.84
assign ((resid 103 and name HD1* )) ( (resid 104 and name HN )) 3.01 1.22 1.22
assign ((resid 103 and name HD1* )) ( (resid 104 and name HA )) 4.16 2.37 2.37
assign ((resid 103 and name HD1* )) ( (resid 105 and name HN )) 2.74 0.94 0.94
assign ((resid 103 and name HD1* )) ( (resid 105 and name HA* )) 4.60 2.81 2.81
assign ((resid 103 and name HD2* )) ( (resid 104 and name HN )) 4.16 2.37 2.37
assign ((resid 103 and name HD2* )) ( (resid 105 and name HN )) 3.94 2.15 2.15
assign ((resid 103 and name HD2* )) ( (resid 105 and name HA* )) 4.60 2.81 2.81
assign ((resid 104 and name HN )) ( (resid 104 and name HB2 )) 2.97 1.17 1.17
assign ((resid 104 and name HN )) ( (resid 104 and name HB1 )) 2.97 1.17 1.17
assign ((resid 104 and name HN )) ( (resid 104 and name HB* )) 2.76 0.97 0.97
assign ((resid 104 and name HN )) ( (resid 104 and name HG2 )) 3.65 1.85 1.85
assign ((resid 104 and name HN )) ( (resid 104 and name HG1 )) 3.65 1.85 1.85
assign ((resid 104 and name HN )) ( (resid 105 and name HN )) 2.28 0.49 0.49
assign ((resid 104 and name HA )) ( (resid 104 and name HD* )) 3.27 1.47 1.47
assign ((resid 104 and name HB2 )) ( (resid 105 and name HN )) 2.83 1.03 1.03
assign ((resid 104 and name HB2 )) ( (resid 123 and name HG2* )) 3.76 1.96 1.96
assign ((resid 104 and name HB2 )) ( (resid 123 and name HD1* )) 3.74 1.95 1.95
assign ((resid 104 and name HB1 )) ( (resid 105 and name HN )) 2.83 1.03 1.03
assign ((resid 104 and name HB1 )) ( (resid 123 and name HG2* )) 3.76 1.96 1.96
assign ((resid 104 and name HB1 )) ( (resid 123 and name HD1* )) 3.74 1.95 1.95
assign ((resid 104 and name HB* )) ( (resid 105 and name HN )) 2.71 0.92 0.92
assign ((resid 104 and name HB* )) ( (resid 123 and name HG2* )) 3.65 1.85 1.85
assign ((resid 104 and name HB* )) ( (resid 123 and name HD1* )) 3.56 1.77 1.77
assign ((resid 104 and name HG2 )) ( (resid 105 and name HN )) 3.65 1.85 1.85
assign ((resid 104 and name HG1 )) ( (resid 105 and name HN )) 3.65 1.85 1.85
assign ((resid 104 and name HG* )) ( (resid 123 and name HG2* )) 4.60 2.81 2.81
assign ((resid 104 and name HD* )) ( (resid 123 and name HG2* )) 4.60 2.81 2.81
assign ((resid 105 and name HN )) ( (resid 106 and name HN )) 3.31 1.51 1.51
assign ((resid 105 and name HN )) ( (resid 123 and name HG2* )) 3.31 1.51 1.51
assign ((resid 105 and name HA2 )) ( (resid 106 and name HN )) 2.59 0.80 0.80
assign ((resid 105 and name HA1 )) ( (resid 106 and name HN )) 2.59 0.80 0.80
assign ((resid 105 and name HA* )) ( (resid 106 and name HB* )) 4.14 2.34 2.34
assign ((resid 105 and name HA* )) ( (resid 123 and name HD1* )) 4.23 2.43 2.43
assign ((resid 106 and name HA )) ( (resid 107 and name HN )) 2.28 0.49 0.49
assign ((resid 106 and name HB* )) ( (resid 107 and name HN )) 2.74 0.94 0.94
assign ((resid 107 and name HN )) ( (resid 107 and name HB2 )) 2.55 0.75 0.75
assign ((resid 107 and name HN )) ( (resid 107 and name HB1 )) 2.64 0.85 0.85
assign ((resid 107 and name HN )) ( (resid 107 and name HD* )) 3.60 1.80 1.80
assign ((resid 107 and name HB2 )) ( (resid 107 and name HG )) 2.38 0.58 0.58
assign ((resid 107 and name HB1 )) ( (resid 107 and name HG )) 2.10 0.30 0.30
assign ((resid 107 and name HD1* )) ( (resid 116 and name HA )) 4.16 2.37 2.37
assign ((resid 107 and name HD1* )) ( (resid 120 and name HA )) 3.56 1.76 1.76
assign ((resid 107 and name HD2* )) ( (resid 116 and name HA )) 4.16 2.37 2.37
assign ((resid 107 and name HD2* )) ( (resid 120 and name HA )) 3.56 1.76 1.76
assign ((resid 107 and name HD* )) ( (resid 116 and name HA )) 3.85 2.06 2.06
assign ((resid 107 and name HD* )) ( (resid 119 and name HG )) 4.17 2.38 2.38
assign ((resid 107 and name HD* )) ( (resid 120 and name HN )) 3.58 1.79 1.79
assign ((resid 107 and name HD* )) ( (resid 120 and name HA )) 3.36 1.56 1.56
assign ((resid 107 and name HD* )) ( (resid 120 and name HB* )) 5.39 3.59 3.59
assign ((resid 110 and name HG2* )) ( (resid 110 and name HD1* )) 3.13 1.33 1.33
assign ((resid 113 and name HA )) ( (resid 113 and name HD1 )) 3.65 1.85 1.85
assign ((resid 113 and name HA )) ( (resid 113 and name HE3 )) 3.54 1.74 1.74
assign ((resid 113 and name HA )) ( (resid 113 and name HE1 )) 3.65 1.85 1.85
assign ((resid 113 and name HA )) ( (resid 116 and name HN )) 3.24 1.45 1.45
assign ((resid 113 and name HB2 )) ( (resid 114 and name HN )) 3.41 1.62 1.62
assign ((resid 113 and name HB1 )) ( (resid 114 and name HN )) 3.41 1.62 1.62
assign ((resid 113 and name HB* )) ( (resid 114 and name HN )) 3.12 1.32 1.32
assign ((resid 113 and name HD1 )) ( (resid 114 and name HN )) 3.65 1.85 1.85
assign ((resid 113 and name HD1 )) ( (resid 114 and name HB* )) 4.11 2.32 2.32
assign ((resid 113 and name HD1 )) ( (resid 115 and name HN )) 3.65 1.85 1.85
assign ((resid 113 and name HE3 )) ( (resid 114 and name HN )) 3.65 1.85 1.85
assign ((resid 113 and name HE3 )) ( (resid 116 and name HD2* )) 4.16 2.37 2.37
assign ((resid 113 and name HE1 )) ( (resid 117 and name HD2* )) 2.75 0.96 0.96
assign ((resid 113 and name HZ2 )) ( (resid 116 and name HD2* )) 3.49 1.70 1.70
assign ((resid 113 and name HZ2 )) ( (resid 117 and name HD2* )) 3.31 1.51 1.51
assign ((resid 113 and name HH2 )) ( (resid 116 and name HD2* )) 3.98 2.18 2.18
assign ((resid 114 and name HN )) ( (resid 115 and name HN )) 3.10 1.31 1.31
assign ((resid 114 and name HA )) ( (resid 117 and name HB* )) 3.28 1.49 1.49
assign ((resid 114 and name HB* )) ( (resid 115 and name HN )) 3.05 1.25 1.25
assign ((resid 114 and name HB* )) ( (resid 115 and name HG* )) 4.12 2.33 2.33
assign ((resid 115 and name HN )) ( (resid 115 and name HB2 )) 2.98 1.19 1.19
assign ((resid 115 and name HN )) ( (resid 115 and name HB1 )) 2.98 1.19 1.19
assign ((resid 115 and name HN )) ( (resid 115 and name HG* )) 3.14 1.35 1.35
assign ((resid 115 and name HN )) ( (resid 116 and name HN )) 2.39 0.60 0.60
assign ((resid 115 and name HA )) ( (resid 115 and name HG* )) 2.87 1.08 1.08
assign ((resid 115 and name HB2 )) ( (resid 116 and name HN )) 3.65 1.85 1.85
assign ((resid 115 and name HB1 )) ( (resid 116 and name HN )) 3.65 1.85 1.85
assign ((resid 115 and name HB* )) ( (resid 119 and name HD1* )) 4.60 2.81 2.81
assign ((resid 115 and name HG2 )) ( (resid 116 and name HN )) 3.65 1.85 1.85
assign ((resid 115 and name HG1 )) ( (resid 116 and name HN )) 3.65 1.85 1.85
assign ((resid 115 and name HG* )) ( (resid 116 and name HN )) 3.22 1.43 1.43
assign ((resid 116 and name HN )) ( (resid 116 and name HB2 )) 2.56 0.77 0.77
assign ((resid 116 and name HN )) ( (resid 116 and name HB1 )) 2.56 0.77 0.77
assign ((resid 116 and name HN )) ( (resid 116 and name HB* )) 2.46 0.66 0.66
assign ((resid 116 and name HN )) ( (resid 116 and name HG )) 3.24 1.45 1.45
assign ((resid 116 and name HN )) ( (resid 116 and name HD1* )) 3.54 1.75 1.75
assign ((resid 116 and name HN )) ( (resid 117 and name HN )) 2.45 0.66 0.66
assign ((resid 116 and name HN )) ( (resid 117 and name HB* )) 3.64 1.84 1.84
assign ((resid 116 and name HA )) ( (resid 116 and name HD1* )) 3.23 1.44 1.44
assign ((resid 116 and name HA )) ( (resid 116 and name HD2* )) 3.26 1.47 1.47
assign ((resid 116 and name HA )) ( (resid 119 and name HN )) 2.84 1.05 1.05
assign ((resid 116 and name HA )) ( (resid 120 and name HN )) 2.66 0.86 0.86
assign ((resid 116 and name HB2 )) ( (resid 117 and name HN )) 2.76 0.97 0.97
assign ((resid 116 and name HB1 )) ( (resid 117 and name HN )) 2.76 0.97 0.97
assign ((resid 116 and name HB* )) ( (resid 117 and name HN )) 2.60 0.80 0.80
assign ((resid 116 and name HG )) ( (resid 117 and name HN )) 3.65 1.85 1.85
assign ((resid 116 and name HD2* )) ( (resid 117 and name HN )) 4.16 2.37 2.37
assign ((resid 116 and name HD2* )) ( (resid 120 and name HB* )) 4.35 2.56 2.56
assign ((resid 116 and name HD2* )) ( (resid 120 and name HG* )) 4.60 2.81 2.81
assign ((resid 117 and name HN )) ( (resid 117 and name HB2 )) 2.69 0.89 0.89
assign ((resid 117 and name HN )) ( (resid 117 and name HB1 )) 2.69 0.89 0.89
assign ((resid 117 and name HN )) ( (resid 117 and name HB* )) 2.52 0.72 0.72
assign ((resid 117 and name HN )) ( (resid 117 and name HG )) 2.83 1.03 1.03
assign ((resid 117 and name HN )) ( (resid 117 and name HD2* )) 2.92 1.13 1.13
assign ((resid 117 and name HN )) ( (resid 118 and name HN )) 2.52 0.72 0.72
assign ((resid 117 and name HA )) ( (resid 117 and name HD1* )) 3.26 1.47 1.47
assign ((resid 117 and name HA )) ( (resid 117 and name HD2* )) 2.92 1.13 1.13
assign ((resid 117 and name HB2 )) ( (resid 118 and name HN )) 2.70 0.91 0.91
assign ((resid 117 and name HB1 )) ( (resid 118 and name HN )) 2.70 0.91 0.91
assign ((resid 117 and name HG )) ( (resid 118 and name HN )) 3.65 1.85 1.85
assign ((resid 117 and name HD1* )) ( (resid 118 and name HN )) 4.01 2.21 2.21
assign ((resid 117 and name HD2* )) ( (resid 118 and name HN )) 3.77 1.98 1.98
assign ((resid 118 and name HN )) ( (resid 118 and name HB )) 2.36 0.57 0.57
assign ((resid 118 and name HN )) ( (resid 118 and name HG2* )) 3.26 1.47 1.47
assign ((resid 118 and name HN )) ( (resid 119 and name HN )) 2.48 0.69 0.69
assign ((resid 118 and name HA )) ( (resid 121 and name HN )) 2.92 1.12 1.12
assign ((resid 118 and name HA )) ( (resid 121 and name HB* )) 2.97 1.18 1.18
assign ((resid 118 and name HB )) ( (resid 119 and name HN )) 2.53 0.74 0.74
assign ((resid 118 and name HG2* )) ( (resid 119 and name HN )) 3.45 1.65 1.65
assign ((resid 119 and name HN )) ( (resid 119 and name HB* )) 2.67 0.87 0.87
assign ((resid 119 and name HN )) ( (resid 119 and name HG )) 3.65 1.85 1.85
assign ((resid 119 and name HN )) ( (resid 119 and name HD1* )) 3.77 1.98 1.98
assign ((resid 119 and name HN )) ( (resid 119 and name HD2* )) 3.09 1.30 1.30
assign ((resid 119 and name HN )) ( (resid 120 and name HN )) 2.45 0.66 0.66
assign ((resid 119 and name HA )) ( (resid 119 and name HD1* )) 3.23 1.44 1.44
assign ((resid 119 and name HA )) ( (resid 119 and name HD2* )) 2.95 1.16 1.16
assign ((resid 119 and name HB2 )) ( (resid 120 and name HN )) 2.64 0.85 0.85
assign ((resid 119 and name HB1 )) ( (resid 120 and name HN )) 2.64 0.85 0.85
assign ((resid 119 and name HB* )) ( (resid 120 and name HN )) 2.40 0.60 0.60
assign ((resid 119 and name HG )) ( (resid 120 and name HN )) 3.65 1.85 1.85
assign ((resid 119 and name HD1* )) ( (resid 120 and name HN )) 4.16 2.37 2.37
assign ((resid 119 and name HD1* )) ( (resid 123 and name HD1* )) 3.62 1.83 1.83
assign ((resid 119 and name HD2* )) ( (resid 120 and name HN )) 4.16 2.37 2.37
assign ((resid 120 and name HN )) ( (resid 120 and name HG2 )) 3.65 1.85 1.85
assign ((resid 120 and name HN )) ( (resid 120 and name HG1 )) 3.65 1.85 1.85
assign ((resid 120 and name HN )) ( (resid 121 and name HN )) 2.55 0.75 0.75
assign ((resid 120 and name HA )) ( (resid 121 and name HN )) 2.70 0.91 0.91
assign ((resid 120 and name HA )) ( (resid 123 and name HB )) 3.01 1.22 1.22
assign ((resid 120 and name HA )) ( (resid 123 and name HG1* )) 4.09 2.29 2.29
assign ((resid 120 and name HA )) ( (resid 123 and name HD1* )) 3.49 1.70 1.70
assign ((resid 120 and name HG2 )) ( (resid 121 and name HN )) 3.65 1.85 1.85
assign ((resid 120 and name HG1 )) ( (resid 121 and name HN )) 3.65 1.85 1.85
assign ((resid 120 and name HG* )) ( (resid 121 and name HN )) 3.58 1.79 1.79
assign ((resid 121 and name HN )) ( (resid 121 and name HB2 )) 2.53 0.74 0.74
assign ((resid 121 and name HN )) ( (resid 121 and name HB1 )) 2.53 0.74 0.74
assign ((resid 121 and name HN )) ( (resid 121 and name HB* )) 2.33 0.53 0.53
assign ((resid 121 and name HN )) ( (resid 121 and name HG2 )) 3.65 1.85 1.85
assign ((resid 121 and name HN )) ( (resid 121 and name HG1 )) 3.65 1.85 1.85
assign ((resid 121 and name HN )) ( (resid 122 and name HN )) 2.45 0.66 0.66
assign ((resid 121 and name HA )) ( (resid 121 and name HD2 )) 3.65 1.85 1.85
assign ((resid 121 and name HA )) ( (resid 121 and name HD1 )) 3.65 1.85 1.85
assign ((resid 121 and name HA )) ( (resid 124 and name HN )) 2.97 1.17 1.17
assign ((resid 121 and name HA )) ( (resid 124 and name HG1* )) 4.16 2.37 2.37
assign ((resid 121 and name HA )) ( (resid 124 and name HG2* )) 3.88 2.09 2.09
assign ((resid 121 and name HB* )) ( (resid 122 and name HN )) 2.91 1.11 1.11
assign ((resid 121 and name HG2 )) ( (resid 122 and name HN )) 3.65 1.85 1.85
assign ((resid 121 and name HG1 )) ( (resid 122 and name HN )) 3.65 1.85 1.85
assign ((resid 121 and name HD2 )) ( (resid 122 and name HN )) 3.65 1.85 1.85
assign ((resid 121 and name HD1 )) ( (resid 122 and name HN )) 3.65 1.85 1.85
assign ((resid 122 and name HN )) ( (resid 122 and name HB2 )) 2.45 0.66 0.66
assign ((resid 122 and name HN )) ( (resid 122 and name HB1 )) 2.45 0.66 0.66
assign ((resid 122 and name HN )) ( (resid 122 and name HB* )) 2.27 0.48 0.48
assign ((resid 122 and name HN )) ( (resid 123 and name HN )) 2.53 0.74 0.74
assign ((resid 122 and name HB* )) ( (resid 123 and name HN )) 3.03 1.24 1.24
assign ((resid 123 and name HN )) ( (resid 123 and name HB )) 2.35 0.55 0.55
assign ((resid 123 and name HN )) ( (resid 123 and name HG12 )) 3.21 1.42 1.42
assign ((resid 123 and name HN )) ( (resid 123 and name HG11 )) 3.21 1.42 1.42
assign ((resid 123 and name HN )) ( (resid 123 and name HG1* )) 2.91 1.12 1.12
assign ((resid 123 and name HN )) ( (resid 123 and name HD1* )) 3.05 1.25 1.25
assign ((resid 123 and name HN )) ( (resid 124 and name HN )) 2.41 0.61 0.61
assign ((resid 123 and name HN )) ( (resid 124 and name HG1* )) 4.16 2.37 2.37
assign ((resid 123 and name HN )) ( (resid 124 and name HG2* )) 3.59 1.79 1.79
assign ((resid 123 and name HN )) ( (resid 125 and name HN )) 3.60 1.81 1.81
assign ((resid 123 and name HA )) ( (resid 123 and name HD1* )) 3.25 1.45 1.45
assign ((resid 123 and name HA )) ( (resid 124 and name HN )) 2.70 0.91 0.91
assign ((resid 123 and name HB )) ( (resid 124 and name HN )) 2.55 0.75 0.75
assign ((resid 123 and name HG2* )) ( (resid 124 and name HN )) 3.28 1.48 1.48
assign ((resid 123 and name HG1* )) ( (resid 124 and name HN )) 4.09 2.29 2.29
assign ((resid 124 and name HN )) ( (resid 124 and name HB )) 2.84 1.05 1.05
assign ((resid 124 and name HN )) ( (resid 124 and name HG1* )) 2.83 1.03 1.03
assign ((resid 124 and name HN )) ( (resid 124 and name HG2* )) 2.87 1.08 1.08
assign ((resid 124 and name HN )) ( (resid 125 and name HN )) 2.52 0.72 0.72
assign ((resid 124 and name HA )) ( (resid 125 and name HN )) 2.56 0.77 0.77
assign ((resid 124 and name HB )) ( (resid 125 and name HN )) 3.37 1.57 1.57
assign ((resid 124 and name HG2* )) ( (resid 125 and name HN )) 3.11 1.31 1.31
assign ((resid 125 and name HN )) ( (resid 125 and name HB2 )) 2.58 0.78 0.78
assign ((resid 125 and name HN )) ( (resid 125 and name HB1 )) 2.58 0.78 0.78
assign ((resid 125 and name HN )) ( (resid 125 and name HB* )) 2.46 0.67 0.67
assign ((resid 125 and name HN )) ( (resid 126 and name HN )) 2.64 0.85 0.85
assign ((resid 125 and name HB2 )) ( (resid 126 and name HN )) 3.46 1.67 1.67
assign ((resid 125 and name HB1 )) ( (resid 126 and name HN )) 3.46 1.67 1.67
assign ((resid 125 and name HB* )) ( (resid 126 and name HN )) 3.03 1.24 1.24
assign ((resid 126 and name HA )) ( (resid 127 and name HD2 )) 2.67 0.88 0.88
assign ((resid 126 and name HA )) ( (resid 127 and name HD1 )) 2.67 0.88 0.88
assign ((resid 126 and name HB )) ( (resid 127 and name HD* )) 4.09 2.29 2.29
assign ((resid 126 and name HG2* )) ( (resid 127 and name HD2 )) 3.87 2.07 2.07
assign ((resid 126 and name HG2* )) ( (resid 127 and name HD1 )) 3.87 2.07 2.07
assign ((resid 126 and name HG2* )) ( (resid 127 and name HD* )) 3.78 1.98 1.98
list of removed NOE constraints
93-> LEU 15 HN - LEU 15 HD1* 1.80 6.50 # NoRestrctn I [2.29 6.01] -- intra
111-> THR 16 HA - THR 16 HB 1.79 3.05 # NoRestrctn I [2.22 3.02] -- intra
436-> ARG 33 HN - ARG 33 HD* 1.80 6.38 # NoRestrctn I [2.29 6.01] -- intra
440-> ARG 33 HA - ARG 33 HB2 1.79 3.05 # NoRestrctn I [2.22 3.02] -- intra
441-> ARG 33 HA - ARG 33 HB1 1.79 3.05 # NoRestrctn I [2.22 3.02] -- intra
615-> LEU 40 HA - LEU 40 HD2* 1.80 6.28 # NoRestrctn I [2.11 5.99] -- intra
650-> LEU 41 HN - LEU 41 HD1* 1.80 6.40 # NoRestrctn I [2.29 6.01] -- intra
654-> LEU 41 HA - LEU 41 HD1* 1.79 6.53 # NoRestrctn I [2.11 5.99] -- intra
718-> ILE 58 HN - ILE 58 HD1* 1.80 6.22 # NoRestrctn I [2.29 6.01] -- intra
749-> GLU 60 HA - GLU 60 HB2 1.79 3.05 # NoRestrctn I [2.22 3.02] -- intra
766-> LEU 61 HN - LEU 61 HD1* 1.79 6.53 # NoRestrctn I [2.29 6.01] -- intra
767-> LEU 61 HN - LEU 61 HD2* 1.79 6.53 # NoRestrctn I [2.29 6.01] -- intra
807-> LEU 62 HN - LEU 62 HD1* 1.79 6.53 # NoRestrctn I [2.29 6.01] -- intra
808-> LEU 62 HN - LEU 62 HD2* 1.79 6.53 # NoRestrctn I [2.29 6.01] -- intra
811-> LEU 62 HA - LEU 62 HD1* 1.79 6.53 # NoRestrctn I [2.11 5.99] -- intra
812-> LEU 62 HA - LEU 62 HD2* 1.79 6.53 # NoRestrctn I [2.11 5.99] -- intra
844-> ARG 63 HA - ARG 63 HG* 1.80 4.02 # NoRestrctn I [2.23 4.01] -- intra
909-> PHE 68 HN - ASP 69 HA 1.80 5.44 # NoRestrctn S [2.00 3.99] -- sequential
977-> ALA 73 HB* - VAL 74 HA 1.79 6.53 # NoRestrctn S [2.00 6.01] -- sequential
981-> VAL 74 HA - ALA 75 HB* 1.79 6.09 # NoRestrctn S [2.00 6.01] -- sequential
1015-> GLU 78 HA - GLU 78 HB1 1.79 3.05 # NoRestrctn I [2.22 3.02] -- intra
1045-> GLU 81 HN - ALA 82 HB* 1.79 6.09 # NoRestrctn S [2.00 6.01] -- sequential
1094-> ASP 85 HA - ASP 85 HB2 1.79 3.05 # NoRestrctn I [2.22 3.02] -- intra
1332-> LEU 103 HN - LEU 103 HD1* 1.80 6.22 # NoRestrctn I [2.29 6.01] -- intra
1333-> LEU 103 HN - LEU 103 HD2* 1.79 6.09 # NoRestrctn I [2.29 6.01] -- intra
1390-> ILE 110 HN - ILE 110 HG1* 1.80 6.38 # NoRestrctn I [2.29 6.01] -- intra
1428-> LEU 116 HN - LEU 116 HD2* 1.79 6.03 # NoRestrctn I [2.29 6.01] -- intra
1491-> ARG 121 HN - ARG 121 HD* 1.80 6.38 # NoRestrctn I [2.29 6.01] -- intra
====== TOTAL ======: 28
table of distance constraints violations
Residual Violations greater than 0.10
14-> TRP 11 HE1 - GLN 12 HN [ 1.80 5.50] 0.54 0.09 0.16 0.15 0.12 0.36 0.04 0.25 0.14 0.15 0.05 0.13 0.27 0.14 0.07 0.14 0.01 0.03 0.41 0.11 - 20 [ 0.01 .. 0.54]
32-> TRP 11 HH2 - VAL 74 HG1* [ 1.80 4.82] 0.25 0.01 0.06 0.00 0.18 0.00 0.00 0.19 0.00 0.00 0.00 0.08 0.02 0.02 0.00 0.06 0.00 0.04 0.00 0.05 - 11 [ 0.01 .. 0.25]
54-> GLN 12 HG2 - LEU 15 HD2* [ 1.79 6.53] 0.09 0.08 0.05 0.06 0.04 0.07 0.06 0.14 0.00 0.11 0.00 0.06 0.06 0.04 0.09 0.06 0.00 0.04 0.07 0.00 - 16 [ 0.04 .. 0.14]
70-> ARG 13 HG* - LEU 14 HG [ 1.80 5.36] 0.10 0.07 0.14 0.07 0.19 0.17 0.22 0.07 0.11 0.26 0.14 0.05 0.21 0.00 0.11 0.08 0.04 0.15 0.05 0.13 - 19 [ 0.04 .. 0.26]
92-> LEU 15 HN - LEU 15 HG [ 1.79 3.83] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.33 0.00 0.00 0.00 0.00 0.00 0.33 0.00 0.00 0.00 - 2 [ 0.33 .. 0.33]
102-> LEU 15 HD1* - PRO 21 HG* [ 1.79 5.39] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.13 .. 0.13]
113-> ARG 17 HD* - MET 57 HN [ 1.80 6.38] 0.00 0.05 0.00 0.54 0.00 0.00 0.00 0.70 0.00 0.28 0.00 0.00 0.00 0.13 0.00 0.00 0.11 0.03 0.30 0.08 - 9 [ 0.03 .. 0.70]
115-> TRP 19 HN - TRP 19 HE3 [ 1.80 5.50] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.19 .. 0.19]
116-> TRP 19 HN - TRP 19 HE1 [ 1.79 5.03] 0.12 0.02 0.12 0.05 0.03 0.31 0.00 0.00 0.00 0.00 0.01 0.09 0.24 0.05 0.00 0.11 0.08 0.03 0.00 0.05 - 14 [ 0.01 .. 0.31]
121-> TRP 19 HA - ALA 73 HA [ 1.79 3.89] 0.59 0.24 0.48 0.60 0.23 0.05 0.33 0.49 0.23 0.39 0.34 0.22 0.32 0.26 0.15 0.29 0.25 0.09 0.39 0.09 - 20 [ 0.05 .. 0.60]
147-> TRP 19 HH2 - LEU 40 HG [ 1.80 5.50] 0.42 0.10 0.14 0.14 0.11 0.10 0.11 0.41 0.23 0.11 0.22 0.31 0.19 0.14 0.34 0.31 0.25 0.04 0.28 0.06 - 20 [ 0.04 .. 0.42]
156-> GLN 20 HN - GLN 20 HB3 [ 1.80 3.36] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.27 0.00 0.26 - 3 [ 0.23 .. 0.27]
193-> VAL 22 HA - GLU 23 HG2 [ 1.80 5.50] 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.97 .. 0.97]
229-> GLU 23 HN - VAL 27 HB [ 1.79 3.61] 0.10 0.03 0.00 0.06 0.07 0.04 0.03 0.17 0.01 0.00 0.00 0.09 0.03 0.02 0.00 0.09 0.12 0.02 0.01 0.10 - 16 [ 0.01 .. 0.17]
236-> GLU 23 HB2 - ALA 24 HN [ 1.79 3.45] 0.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.45 .. 0.45]
288-> VAL 27 HA - ILE 39 HG1* [ 1.79 4.99] 0.16 0.15 0.26 0.29 0.00 0.12 0.13 0.19 0.12 0.23 0.20 0.32 0.38 0.00 0.44 0.33 0.23 0.30 0.16 0.18 - 18 [ 0.12 .. 0.44]
323-> ASP 29 HN - ASP 29 HB3 [ 1.80 3.24] 0.32 0.32 0.31 0.32 0.32 0.32 0.33 0.33 0.32 0.32 0.32 0.32 0.32 0.00 0.32 0.31 0.31 0.00 0.31 0.31 - 18 [ 0.31 .. 0.33]
428-> LYS 32 HG3 - LYS 32 HD2 [ 1.79 2.93] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.00 - 1 [ 0.11 .. 0.11]
429-> LYS 32 HG3 - LYS 32 HD3 [ 1.79 2.93] 0.11 0.11 0.11 0.11 0.11 0.11 0.11 0.11 0.11 0.11 0.11 0.11 0.11 0.07 0.11 0.11 0.11 0.00 0.11 0.11 - 19 [ 0.07 .. 0.11]
430-> LYS 32 HG3 - ARG 33 HN [ 1.79 4.79] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 - 2 [ 0.00 .. 0.16]
431-> LYS 32 HD* - ARG 33 HN [ 1.80 4.24] 0.52 0.52 0.48 0.47 0.48 0.48 0.15 0.54 0.15 0.12 0.49 0.52 0.47 0.00 0.57 0.52 0.54 0.25 0.53 0.48 - 19 [ 0.12 .. 0.57]
446-> ARG 33 HB2 - VAL 34 HN [ 1.79 3.55] 0.48 0.45 0.42 0.38 0.24 0.48 0.43 0.43 0.49 0.39 0.49 0.47 0.46 0.50 0.45 0.38 0.43 0.47 0.45 0.45 - 20 [ 0.24 .. 0.50]
451-> ARG 33 HD2 - VAL 34 HN [ 1.80 5.50] 0.00 0.00 0.23 0.17 0.06 0.00 0.18 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.19 0.00 0.00 0.00 0.00 - 6 [ 0.06 .. 0.23]
452-> ARG 33 HD3 - VAL 34 HN [ 1.80 5.50] 0.13 0.12 0.00 0.00 0.00 0.13 0.00 0.11 0.13 0.00 0.13 0.11 0.10 0.11 0.12 0.00 0.11 0.11 0.12 0.12 - 14 [ 0.10 .. 0.13]
457-> VAL 34 HA - GLN 71 HE21 [ 1.80 5.50] 0.02 0.02 0.03 0.01 0.05 0.00 0.04 0.03 0.00 0.04 0.03 0.00 0.00 0.02 0.00 0.04 0.01 0.00 0.01 0.11 - 14 [ 0.01 .. 0.11]
486-> GLY 35 HN - ASP 36 HN [ 1.80 3.30] 0.15 0.16 0.15 0.14 0.12 0.23 0.17 0.10 0.13 0.17 0.16 0.13 0.14 0.16 0.17 0.00 0.11 0.15 0.16 0.17 - 19 [ 0.10 .. 0.23]
495-> ASP 36 HN - ASP 36 HB3 [ 1.80 3.58] 0.13 0.14 0.12 0.14 0.15 0.11 0.14 0.14 0.15 0.15 0.15 0.15 0.16 0.16 0.15 0.22 0.14 0.15 0.11 0.16 - 20 [ 0.11 .. 0.22]
652-> LEU 41 HN - ALA 94 HN [ 1.79 3.61] 0.00 0.00 0.00 0.59 0.05 0.00 0.01 0.64 0.01 0.00 0.31 0.07 0.04 0.03 0.01 0.04 0.00 0.07 0.00 0.00 - 12 [ 0.01 .. 0.64]
662-> LEU 41 HB3 - ALA 94 HN [ 1.80 4.54] 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 0.00 0.00 0.00 0.00 - 1 [ 0.12 .. 0.12]
685-> SER 42 HB2 - SER 80 HA [ 1.80 5.50] 0.00 0.00 0.00 0.00 0.00 0.14 0.04 0.00 0.00 0.00 0.02 0.00 0.85 0.01 0.06 0.00 0.00 0.00 0.00 0.00 - 6 [ 0.01 .. 0.85]
686-> SER 42 HB3 - SER 80 HA [ 1.80 5.50] 0.04 0.08 0.10 0.00 0.28 0.00 0.01 0.02 0.02 0.00 0.00 0.10 0.00 0.03 0.00 0.00 0.00 0.00 0.02 0.03 - 12 [ 0.00 .. 0.28]
690-> PRO 55 HA - ILE 58 HN [ 1.80 4.88] 0.10 0.00 0.00 0.00 0.00 0.12 0.09 0.00 0.00 0.00 0.09 0.13 0.00 0.00 0.00 0.22 0.00 0.00 0.00 0.00 - 6 [ 0.09 .. 0.22]
691-> PRO 55 HA - ILE 58 HB [ 1.79 4.45] 0.00 0.00 0.00 0.00 0.00 0.65 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.06 0.00 0.04 0.00 0.00 0.00 0.00 - 4 [ 0.04 .. 0.65]
702-> VAL 56 HN - ILE 58 HB [ 1.79 5.25] 0.03 0.03 0.00 0.11 0.47 0.00 0.03 0.00 0.00 0.00 0.14 0.00 0.16 0.00 0.04 0.00 0.10 0.03 0.00 0.00 - 11 [ 0.00 .. 0.47]
703-> VAL 56 HA - ALA 59 HB* [ 1.79 5.19] 0.02 0.00 0.00 0.00 0.00 0.06 0.00 0.05 0.00 0.00 0.06 0.14 0.00 0.00 0.00 0.08 0.00 0.00 0.05 0.00 - 7 [ 0.02 .. 0.14]
704-> VAL 56 HB - MET 57 HN [ 1.79 3.49] 0.00 0.60 0.00 0.00 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.59 0.00 0.00 0.00 0.00 0.00 0.00 - 3 [ 0.59 .. 0.94]
735-> ILE 58 HD1* - ALA 94 HA [ 1.79 6.53] 0.14 0.03 0.09 0.00 0.02 0.05 0.09 0.60 0.11 0.10 0.35 0.17 0.05 0.09 0.20 0.35 0.04 0.06 0.03 0.00 - 18 [ 0.02 .. 0.60]
755-> GLU 60 HB2 - GLU 60 HG2 [ 1.79 2.77] 0.31 0.31 0.00 0.31 0.31 0.00 0.00 0.31 0.00 0.31 0.00 0.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 7 [ 0.31 .. 0.31]
756-> GLU 60 HB2 - GLU 60 HG3 [ 1.79 2.77] 0.00 0.00 0.21 0.00 0.00 0.21 0.21 0.00 0.22 0.00 0.22 0.00 0.21 0.21 0.21 0.22 0.21 0.21 0.21 0.21 - 13 [ 0.21 .. 0.22]
758-> GLU 60 HB2 - TRP 113 HZ2 [ 1.80 5.50] 0.09 0.08 0.00 0.03 0.03 0.00 0.08 0.35 0.00 0.00 0.00 0.00 0.09 0.01 0.00 0.00 0.00 0.00 0.00 0.01 - 9 [ 0.01 .. 0.35]
779-> LEU 61 HB2 - LEU 62 HN [ 1.79 3.33] 0.38 0.38 0.42 0.00 0.46 0.40 0.34 0.00 0.40 0.37 0.41 0.39 0.39 0.43 0.36 0.42 0.45 0.00 0.43 0.42 - 17 [ 0.34 .. 0.46]
781-> LEU 61 HB3 - LEU 62 HN [ 1.79 2.83] 0.00 0.00 0.00 0.44 0.00 0.00 0.00 0.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.39 0.00 0.00 - 3 [ 0.39 .. 0.44]
848-> GLU 64 HN - GLU 64 HB3 [ 1.80 3.42] 0.20 0.19 0.17 0.15 0.17 0.15 0.17 0.16 0.19 0.17 0.17 0.20 0.20 0.18 0.18 0.16 0.18 0.16 0.19 0.17 - 20 [ 0.15 .. 0.20]
878-> PHE 65 HZ - LEU 116 HD2* [ 1.80 4.54] 0.00 0.03 0.00 0.38 0.00 0.13 0.74 0.17 0.10 0.07 0.14 0.08 0.06 0.11 0.40 0.03 0.07 0.00 0.14 0.16 - 16 [ 0.03 .. 0.74]
907-> PHE 68 HN - PHE 68 HZ [ 1.80 5.50] 0.08 0.29 0.30 0.36 0.37 0.29 0.05 0.46 0.34 0.33 0.32 0.32 0.00 0.44 0.38 0.36 0.40 0.30 0.39 0.28 - 19 [ 0.05 .. 0.46]
919-> PHE 68 HE* - TRP 70 HH2 [ 1.80 3.70] 0.00 0.38 0.56 0.70 0.73 0.39 0.02 0.47 0.37 0.56 0.50 0.36 0.00 0.46 0.64 0.46 0.53 0.58 0.37 0.69 - 18 [ 0.02 .. 0.73]
934-> TRP 70 HN - TRP 70 HE1 [ 1.80 4.66] 0.02 0.07 0.09 0.05 0.09 0.10 0.06 0.05 0.10 0.07 0.09 0.06 0.06 0.00 0.12 0.06 0.06 0.07 0.08 0.06 - 19 [ 0.02 .. 0.12]
940-> TRP 70 HB2 - GLN 71 HN [ 1.80 3.86] 0.09 0.10 0.02 0.07 0.12 0.05 0.00 0.04 0.07 0.04 0.06 0.05 0.05 0.00 0.08 0.07 0.01 0.01 0.08 0.03 - 18 [ 0.01 .. 0.12]
958-> GLN 71 HA - GLN 71 HE22 [ 1.80 5.50] 0.05 0.07 0.38 0.11 0.09 0.00 0.08 0.07 0.00 0.06 0.10 0.00 0.00 0.01 0.00 0.41 0.10 0.00 0.05 0.11 - 14 [ 0.01 .. 0.41]
979-> VAL 74 HN - VAL 74 HG2* [ 1.79 3.49] 0.00 0.00 0.00 0.00 0.00 0.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.42 .. 0.42]
999-> LEU 77 HN - GLU 78 HN [ 1.79 3.33] 0.00 0.00 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 - 1 [ 0.22 .. 0.22]
1016-> GLU 78 HB2 - GLN 79 HN [ 1.80 3.76] 0.02 0.12 0.01 0.08 0.08 0.02 0.06 0.00 0.09 0.03 0.01 0.04 0.03 0.07 0.15 0.02 0.07 0.06 0.06 0.06 - 19 [ 0.01 .. 0.15]
1105-> ARG 86 HN - ARG 86 HD2 [ 1.80 5.50] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.29 0.00 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.29 .. 0.29]
1106-> ARG 86 HN - ARG 86 HD3 [ 1.80 5.50] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.47 - 1 [ 0.47 .. 0.47]
1126-> PHE 87 HN - ASN 88 HD22 [ 1.80 5.50] 0.09 0.08 0.09 0.06 0.06 0.03 0.05 0.12 0.11 0.08 0.05 0.07 0.04 0.12 0.12 0.05 0.06 0.00 0.07 0.03 - 20 [ 0.00 .. 0.12]
1157-> ASN 88 HB2 - VAL 89 HN [ 1.79 4.35] 0.07 0.13 0.14 0.06 0.17 0.14 0.00 0.02 0.01 0.03 0.17 0.06 0.09 0.09 0.11 0.08 0.08 0.05 0.00 0.05 - 18 [ 0.01 .. 0.17]
1159-> VAL 89 HN - VAL 89 HB [ 1.79 2.77] 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.90 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 1.00 - 4 [ 0.02 .. 1.00]
1174-> PRO 93 HB2 - ALA 94 HN [ 1.80 3.92] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.15 0.00 0.00 0.00 0.00 0.00 - 2 [ 0.08 .. 0.15]
1175-> PRO 93 HB3 - ALA 94 HN [ 1.80 3.98] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.13 .. 0.13]
1179-> ALA 94 HA - LEU 107 HN [ 1.80 4.14] 0.10 0.10 0.05 0.48 0.11 0.15 0.09 0.01 0.10 0.36 0.15 0.01 0.09 0.19 0.11 0.00 0.11 0.12 0.12 0.16 - 19 [ 0.01 .. 0.48]
1198-> THR 95 HA - LEU 107 HB3 [ 1.80 5.50] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 2 [ 0.03 .. 0.19]
1276-> PHE 98 HZ - LEU 103 HG [ 1.80 5.50] 0.07 0.07 0.02 0.04 0.06 0.07 0.04 0.12 0.05 0.01 0.00 0.10 0.09 0.01 0.09 0.10 0.07 0.06 0.02 0.11 - 19 [ 0.01 .. 0.12]
1278-> PHE 98 HE* - THR 99 HN [ 1.80 5.50] 0.53 0.49 0.41 0.36 0.48 0.39 0.41 0.47 0.30 0.59 0.43 0.45 0.50 0.43 0.46 0.53 0.45 0.48 0.43 0.47 - 20 [ 0.30 .. 0.59]
1284-> THR 99 HN - LYS 102 HN [ 1.79 3.11] 0.00 0.02 0.02 0.03 0.08 0.05 0.03 0.00 0.01 0.05 0.03 0.04 0.00 0.00 0.04 0.00 0.10 0.05 0.00 0.03 - 15 [ 0.00 .. 0.10]
1380-> LEU 107 HB3 - LEU 107 HG [ 1.80 2.40] 0.02 0.11 0.10 0.12 0.14 0.12 0.12 0.12 0.08 0.00 0.14 0.09 0.16 0.13 0.12 0.12 0.09 0.14 0.13 0.10 - 19 [ 0.02 .. 0.16]
1394-> TRP 113 HA - TRP 113 HE1 [ 1.80 5.50] 0.00 0.00 0.00 0.06 0.00 0.12 0.00 0.00 0.00 0.16 0.02 0.00 0.00 0.00 0.00 0.05 0.00 0.01 0.00 0.00 - 6 [ 0.01 .. 0.16]
1397-> TRP 113 HB3 - ALA 114 HN [ 1.79 5.03] 0.00 0.00 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.16 .. 0.16]
1398-> TRP 113 HB* - ALA 114 HN [ 1.80 4.44] 0.00 0.00 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.17 .. 0.17]
1401-> TRP 113 HD1 - GLU 115 HN [ 1.80 5.50] 0.55 0.77 0.46 0.02 0.31 0.10 0.32 0.22 0.26 0.12 0.12 0.02 0.13 0.13 0.30 0.18 0.11 0.13 0.26 0.13 - 20 [ 0.02 .. 0.77]
1402-> TRP 113 HE3 - ALA 114 HN [ 1.80 5.50] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.00 0.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.29 0.00 0.02 - 4 [ 0.02 .. 0.30]
1409-> ALA 114 HA - LEU 117 HB* [ 1.79 4.77] 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.00 - 3 [ 0.07 .. 0.12]
1434-> LEU 116 HA - MET 120 HN [ 1.80 3.52] 0.52 0.72 0.15 0.12 0.61 0.25 0.40 0.18 0.13 0.06 0.06 0.18 0.39 0.36 0.19 0.20 0.14 0.14 0.06 0.02 - 20 [ 0.02 .. 0.72]
1435-> LEU 116 HB2 - LEU 117 HN [ 1.79 3.73] 0.03 0.03 0.08 0.15 0.00 0.11 0.11 0.05 0.02 0.15 0.01 0.11 0.03 0.08 0.14 0.11 0.16 0.08 0.12 0.19 - 19 [ 0.01 .. 0.19]
1445-> LEU 117 HN - LEU 117 HG [ 1.80 3.86] 0.00 0.59 0.00 0.59 0.00 0.59 0.60 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 5 [ 0.59 .. 0.62]
1446-> LEU 117 HN - LEU 117 HD2* [ 1.79 4.05] 0.00 0.19 0.00 0.18 0.00 0.18 0.18 0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 5 [ 0.18 .. 0.19]
1450-> LEU 117 HB2 - THR 118 HN [ 1.79 3.61] 0.00 0.27 0.00 0.25 0.00 0.25 0.24 0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 5 [ 0.22 .. 0.27]
1469-> LEU 119 HB2 - MET 120 HN [ 1.79 3.49] 0.42 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.33 0.00 0.00 0.00 0.00 0.00 0.00 0.39 0.00 0.36 0.00 0.00 - 5 [ 0.13 .. 0.42]
1487-> ARG 121 HN - ARG 121 HB3 [ 1.79 3.27] 0.30 0.30 0.00 0.29 0.29 0.00 0.32 0.33 0.00 0.00 0.00 0.00 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.32 - 8 [ 0.28 .. 0.33]
1501-> ARG 121 HD2 - SER 122 HN [ 1.80 5.50] 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.09 0.06 0.13 0.09 0.00 0.03 0.04 0.07 0.10 0.05 0.05 0.00 - 11 [ 0.03 .. 0.13]
1502-> ARG 121 HD3 - SER 122 HN [ 1.80 5.50] 0.04 0.05 0.00 0.10 0.07 0.06 0.03 0.17 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.12 - 9 [ 0.03 .. 0.17]
1529-> ASP 125 HN - ASP 125 HB2 [ 1.80 3.36] 0.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.32 .. 0.32]
1530-> ASP 125 HN - ASP 125 HB3 [ 1.80 3.36] 0.00 0.00 0.00 0.00 0.00 0.00 0.18 0.00 0.00 0.22 0.17 0.00 0.19 0.00 0.00 0.00 0.19 0.21 0.00 0.00 - 6 [ 0.17 .. 0.22]
-------------------------------------------
Number of Violations greater than 0.10 27 28 24 34 27 32 25 36 25 27 32 25 24 23 29 26 27 22 24 28
-------------------------------------------
---- 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: 9 13 11 17 12 16 12 17 13 13 16 13 10 13 16 10 15 10 11 16 13.15
0.2 - 0.5 ang: 11 10 12 12 12 14 11 14 12 12 14 11 12 8 11 14 10 11 12 10 11.65
> 0.5 ang: 7 5 1 5 3 2 2 5 0 2 2 1 2 2 2 2 2 1 1 2 2.45
Total : 68 67 55 69 54 74 71 58 65 65 66 62 63 64 66 59 61 69 60 61 63.85
Minimum Violation : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Maximum Violation : 0.969 0.774 0.562 0.701 0.941 0.650 0.737 0.704 0.492 0.587 0.902 0.523 0.846 0.593 0.638 0.530 0.542 0.583 0.530 1.003 1.003
Max Intra Viol : 0.315 0.593 0.376 0.590 0.367 0.591 0.598 0.624 0.336 0.329 0.902 0.323 0.320 0.445 0.381 0.414 0.397 0.295 0.388 1.003 1.003
Max Seque Viol : 0.969 0.601 0.479 0.474 0.941 0.483 0.430 0.537 0.492 0.587 0.487 0.523 0.502 0.593 0.574 0.530 0.542 0.483 0.530 0.475 0.969
Max Medium Viol : 0.548 0.774 0.562 0.701 0.733 0.650 0.405 0.469 0.371 0.557 0.503 0.355 0.395 0.462 0.638 0.457 0.535 0.583 0.370 0.691 0.774
Max Long Viol : 0.594 0.245 0.479 0.602 0.277 0.151 0.737 0.704 0.235 0.387 0.351 0.325 0.846 0.261 0.440 0.352 0.254 0.301 0.390 0.179 0.846
Average Violation : 0.007 0.007 0.005 0.007 0.006 0.007 0.006 0.008 0.005 0.005 0.006 0.005 0.006 0.005 0.006 0.006 0.005 0.005 0.005 0.006 0.00574
Avge Intra Viol : 0.005 0.007 0.005 0.007 0.005 0.008 0.007 0.008 0.005 0.005 0.008 0.005 0.005 0.005 0.004 0.006 0.006 0.005 0.004 0.009 0.00597
Avge Seque Viol : 0.004 0.005 0.003 0.003 0.006 0.005 0.003 0.003 0.002 0.003 0.003 0.003 0.002 0.003 0.003 0.003 0.003 0.003 0.003 0.003 0.00331
Avge Mediu Viol : 0.025 0.019 0.014 0.017 0.018 0.017 0.012 0.015 0.013 0.015 0.015 0.014 0.014 0.015 0.016 0.015 0.014 0.015 0.015 0.015 0.01555
Avge Long Viol : 0.004 0.002 0.003 0.006 0.002 0.003 0.004 0.008 0.003 0.004 0.004 0.004 0.005 0.003 0.004 0.003 0.003 0.002 0.004 0.002 0.00365
RMS Violation : 0.053 0.049 0.039 0.050 0.049 0.043 0.040 0.053 0.032 0.038 0.045 0.035 0.042 0.037 0.041 0.040 0.037 0.034 0.037 0.047 0.04255
RMS Intra : 0.035 0.046 0.034 0.047 0.036 0.049 0.044 0.051 0.034 0.034 0.058 0.032 0.033 0.033 0.031 0.038 0.037 0.029 0.031 0.066 0.04112
RMS Sequential : 0.038 0.055 0.036 0.035 0.054 0.040 0.026 0.029 0.023 0.029 0.028 0.022 0.022 0.030 0.036 0.029 0.029 0.030 0.023 0.035 0.03368
RMS Medium range : 0.113 0.083 0.066 0.068 0.092 0.073 0.058 0.072 0.060 0.067 0.069 0.068 0.070 0.073 0.071 0.074 0.069 0.068 0.073 0.069 0.07370
RMS Long range : 0.036 0.016 0.026 0.054 0.020 0.016 0.037 0.062 0.018 0.030 0.031 0.026 0.046 0.019 0.034 0.029 0.021 0.016 0.028 0.017 0.03176
Final --global-- Summary for 20 models, 1541 NOEs/model, 30820 NOEs total
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Summ of viol : 177.015
Summ sq. viol : 55.799
Maximum viol : 1.003
Average viol : 0.00574
RMSD viol : 0.04255
Std. Dev. viol : 0.04216
RMS Intra : 0.04112
RMS Seque : 0.03368
RMS Medi : 0.07370
RMS Long : 0.03176
table of dihedral angle constraints violations
11-> [THR A 5] PSI 55.0 -45.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 25.4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 1 [ 0.0 .. 25.4]
13-> [PRO A 6] PSI 45.0 15.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.8 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 1 [ 0.0 .. 4.8]
16-> [PHE A 7] PHI 155.0 85.0 0.0 0.0 4.9 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.3 0.0 0.0 0.0 15.3 0.0 0.0 0.0 0.0 0.0 - 3 [ 0.0 .. 15.3]
17-> [PHE A 7] PSI -105.0 -135.0 0.0 0.0 0.0 0.0 0.0 9.8 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 1 [ 0.0 .. 9.8]
19-> [SER A 8] PHI 145.0 95.0 0.0 0.0 0.0 0.0 0.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 1 [ 0.0 .. 2.0]
111-> [ARG A 47] PSI -105.0 -135.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10.0 0.0 0.0 0.0 0.0 0.0 9.6 0.0 2.6 0.0 0.0 0.0 - 3 [ 0.0 .. 10.0]
127-> [ASP A 53] PSI -105.0 -145.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 15.3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 1 [ 0.0 .. 15.3]
136-> [VAL A 56] PSI 75.0 35.0 0.0 1.8 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 - 1 [ 0.0 .. 1.8]
189-> [ASP A 76] PSI -105.0 -145.0 0.0 10.7 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 17.6 0.0 0.0 14.3 0.0 0.0 11.0 0.0 - 4 [ 0.0 .. 17.6]
225-> [ARG A 91] PSI -105.0 -135.0 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 3.0 0.0 0.0 0.0 - 1 [ 0.0 .. 3.0]
227-> [PHE A 92] PHI 155.0 85.0 0.0 0.0 0.0 0.0 0.0 3.4 0.0 0.0 0.0 0.0 0.0 7.5 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 2 [ 0.0 .. 7.5]
230-> [PRO A 93] PSI 115.0 -35.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 1 [ 0.0 .. 3.0]
276-> [HIS A 111] PSI 55.0 -45.0 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 5.1 0.0 0.0 0.0 0.0 - 1 [ 0.0 .. 5.1]
280-> [TRP A 113] PHI 35.0 -35.0 0.0 0.0 0.0 3.2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 1 [ 0.0 .. 3.2]
306-> [VAL A 124] PSI -115.0 35.0 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 4.1 0.0 - 1 [ 0.0 .. 4.1]
309-> [ASP A 125] PSI -95.0 5.0 1.2 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 - 1 [ 0.0 .. 1.2]
341-> [THR A 5] PSI 55.0 -45.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 25.4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 1 [ 0.0 .. 25.4]
343-> [PRO A 6] PSI 45.0 15.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 4.8 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 1 [ 0.0 .. 4.8]
346-> [PHE A 7] PHI 155.0 85.0 0.0 0.0 4.9 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.3 0.0 0.0 0.0 15.3 0.0 0.0 0.0 0.0 0.0 - 3 [ 0.0 .. 15.3]
347-> [PHE A 7] PSI -105.0 -135.0 0.0 0.0 0.0 0.0 0.0 9.8 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 1 [ 0.0 .. 9.8]
349-> [SER A 8] PHI 145.0 95.0 0.0 0.0 0.0 0.0 0.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 1 [ 0.0 .. 2.0]
441-> [ARG A 47] PSI -105.0 -135.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10.0 0.0 0.0 0.0 0.0 0.0 9.6 0.0 2.6 0.0 0.0 0.0 - 3 [ 0.0 .. 10.0]
457-> [ASP A 53] PSI -105.0 -145.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 15.3 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 1 [ 0.0 .. 15.3]
466-> [VAL A 56] PSI 115.0 5.0 0.0 41.8 0.0 0.0 37.6 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 - 2 [ 0.0 .. 41.8]
519-> [ASP A 76] PSI -105.0 -145.0 0.0 10.7 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 17.6 0.0 0.0 14.3 0.0 0.0 11.0 0.0 - 4 [ 0.0 .. 17.6]
555-> [ARG A 91] PSI -105.0 -135.0 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 3.0 0.0 0.0 0.0 - 1 [ 0.0 .. 3.0]
557-> [PHE A 92] PHI 155.0 85.0 0.0 0.0 0.0 0.0 0.0 3.4 0.0 0.0 0.0 0.0 0.0 7.5 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 2 [ 0.0 .. 7.5]
560-> [PRO A 93] PSI 115.0 -35.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 1 [ 0.0 .. 3.0]
606-> [HIS A 111] PSI 55.0 -45.0 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 5.1 0.0 0.0 0.0 0.0 - 1 [ 0.0 .. 5.1]
610-> [TRP A 113] PHI 35.0 -35.0 0.0 0.0 0.0 3.2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 1 [ 0.0 .. 3.2]
636-> [VAL A 124] PSI -115.0 35.0 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 4.1 0.0 - 1 [ 0.0 .. 4.1]
639-> [ASP A 125] PSI -95.0 5.0 1.2 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 - 1 [ 0.0 .. 1.2]
---- 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 : 2 1 2 2 0 6 0 0 0 0 2 4 2 0 2 2 4 0 2 0 1.55
> 10. degrees : 0 3 0 0 1 0 0 2 2 2 0 0 2 0 2 2 0 0 2 0 0.90
Total : 2 4 2 2 1 6 0 2 2 2 2 6 4 0 4 4 4 0 4 0 2.55
Minimum Violation : 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00
Maximum Violation : 1.2 41.8 4.9 3.2 37.6 9.8 0.0 25.4 10.0 15.3 2.3 7.5 17.6 0.0 15.3 14.3 3.0 0.0 11.0 0.0 41.75
Max PHI Viol : 0.0 0.0 4.9 3.2 0.0 3.4 0.0 0.0 0.0 0.0 2.3 7.5 0.0 0.0 15.3 0.0 0.0 0.0 0.0 0.0 15.34
Max PSI Viol : 1.2 41.8 0.0 0.0 37.6 9.8 0.0 25.4 10.0 15.3 0.0 3.0 17.6 0.0 9.6 14.3 3.0 0.0 11.0 0.0 41.75
Average Violation : 0.0 0.1 0.0 0.0 0.1 0.0 0.0 0.1 0.0 0.0 0.0 0.0 0.1 0.0 0.1 0.1 0.0 0.0 0.0 0.0 0.034
Avge PHI Viol : 0.000 0.000 0.159 0.128 0.000 0.166 0.000 0.000 0.000 0.000 0.110 0.199 0.000 0.000 0.281 0.000 0.000 0.000 0.000 0.000 0.100
Avge PSI Viol : 0.095 0.490 0.000 0.000 0.373 0.270 0.000 0.434 0.273 0.337 0.000 0.150 0.407 0.000 0.267 0.379 0.204 0.000 0.335 0.000 0.264
RMS Violation : 0.067 1.729 0.272 0.175 1.464 0.583 0.000 1.397 0.553 0.844 0.129 0.446 1.004 0.000 0.997 0.835 0.219 0.000 0.649 0.000 0.772
RMS PHI Viol : 0.000 0.000 0.354 0.228 0.000 0.281 0.000 0.000 0.000 0.000 0.168 0.538 0.000 0.000 1.099 0.000 0.000 0.000 0.000 0.000 0.298
RMS PSI Viol : 0.105 2.704 0.000 0.000 2.288 0.847 0.000 2.184 0.864 1.319 0.000 0.262 1.569 0.000 0.827 1.305 0.342 0.000 1.014 0.000 1.153
Final --global-- Summary for 20 models, 660 ACOs/model, 13200 ACOs total
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Summ. Viol. : 454.21
Summ. Sq. Viol. : 7875.77
Max. Viol. : 41.755
Avg. Viol. : 0.03441
RMS Viol. : 0.77243
Std. Dev. Viol. : 0.77166
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 0.245 0.618 0.292 0.421
ALA A 2 0.352 0.297
ASN A 3 0.550 0.272 0.504 0.774
ASP A 4 0.352 0.397 0.652 0.946
THR A 5 0.296 0.834 0.601
PRO A 6 0.980 0.137 0.904 0.830
PHE A 7 0.423 0.247 0.918 0.641
SER A 8 0.490 0.413 0.460
ALA A 9 0.999 0.999 9 9
LEU A 10 0.999 1.000 0.865 0.866 10 10
TRP A 11 0.998 1.000 0.998 0.988 11 11
GLN A 12 0.999 0.999 0.999 1.000 0.952 12 12
ARG A 13 1.000 1.000 0.803 0.930 1.000 0.999 1.000 13 13
LEU A 14 1.000 1.000 0.988 0.823 14 14
LEU A 15 1.000 1.000 0.991 0.847 15 15
THR A 16 1.000 1.000 1.000 16 16
ARG A 17 0.995 0.880 0.879 0.637 0.566 0.686 1.000 17
GLY A 18 0.870 0.609
TRP A 19 0.611 0.991 0.999 0.972
GLN A 20 0.983 0.996 0.789 0.765 0.807 20 20
PRO A 21 0.998 0.996 0.986 0.971 21 21
VAL A 22 0.998 0.998 1.000 22 22
GLU A 23 0.994 0.999 0.952 0.870 0.886 23 23
ALA A 24 0.998 0.994 24 24
SER A 25 0.997 0.984 0.922 25 25
THR A 26 0.953 0.987 0.770 26 26
VAL A 27 1.000 1.000 0.999 27 27
ASP A 28 1.000 1.000 0.862 0.967 28 28
ASP A 29 1.000 1.000 0.903 0.926 29 29
TRP A 30 1.000 1.000 1.000 1.000 30 30
ILE A 31 1.000 0.999 1.000 1.000 31 31
LYS A 32 1.000 0.999 0.595 0.950 0.934 0.999 32 32
ARG A 33 1.000 1.000 0.999 0.592 0.993 0.995 1.000 33 33
VAL A 34 0.999 1.000 1.000 34 34
GLY A 35 1.000 0.996 35 35
ASP A 36 0.997 0.998 0.999 0.963 36 36
GLY A 37 0.996 0.998 37 37
VAL A 38 1.000 0.999 1.000 38 38
ILE A 39 0.999 1.000 0.999 0.931 39 39
LEU A 40 0.998 0.996 0.999 0.999 40 40
LEU A 41 0.995 0.990 0.993 0.934 41 41
SER A 42 0.973 0.366 0.929
SER A 43 0.369 0.382 0.358
ASP A 44 0.361 0.733 0.749 0.991
PRO A 45 0.985 0.349 0.925 0.888
ARG A 46 0.611 0.303 0.320 0.783 0.503 0.705 1.000
ARG A 47 0.633 0.090 0.518 0.730 0.861 0.785 1.000
THR A 48 0.184 0.688 0.687
PRO A 49 0.993 0.176 0.979 0.968
GLU A 50 0.178 0.187 0.758 0.752 0.963
VAL A 51 0.354 0.374 0.581
SER A 52 0.385 0.216 0.226
ASP A 53 0.658 0.318 0.509 0.785
ASN A 54 0.228 0.886 0.685 0.877
PRO A 55 0.983 0.608 0.910 0.852
VAL A 56 0.811 0.265 0.516
MET A 57 0.304 0.981 0.841 0.569 0.344
ILE A 58 1.000 0.997 0.758 0.622 58 58
ALA A 59 0.999 1.000 59 59
GLU A 60 1.000 1.000 1.000 0.622 0.995 60 60
LEU A 61 1.000 1.000 0.823 0.810 61 61
LEU A 62 0.999 0.998 0.972 0.299 62 62
ARG A 63 0.997 0.991 0.999 0.996 0.669 0.839 1.000 63 63
GLU A 64 0.998 0.998 0.999 0.999 1.000 64 64
PHE A 65 1.000 0.998 0.999 0.895 65 65
PRO A 66 0.999 0.853 0.999 1.000 66
GLN A 67 0.869 0.994 0.695 0.271 0.694 67
PHE A 68 0.965 0.895 0.879 0.997 68
ASP A 69 0.904 0.988 0.999 0.999 69 69
TRP A 70 0.998 0.999 0.998 0.989 70 70
GLN A 71 0.991 0.996 0.925 0.771 0.252 71 71
VAL A 72 0.996 0.999 1.000 72 72
ALA A 73 0.998 0.995 73 73
VAL A 74 1.000 0.992 0.674 74 74
ALA A 75 0.948 0.716
ASP A 76 0.688 0.504 0.570 0.740
LEU A 77 0.628 0.992 0.820 0.866
GLU A 78 1.000 1.000 0.999 0.804 0.939 78 78
GLN A 79 1.000 0.999 0.997 0.583 0.966 79 79
SER A 80 0.999 0.999 0.479 80 80
GLU A 81 1.000 1.000 1.000 0.932 0.999 81 81
ALA A 82 1.000 1.000 82 82
ILE A 83 1.000 1.000 1.000 1.000 83 83
GLY A 84 1.000 1.000 84 84
ASP A 85 1.000 1.000 0.999 0.999 85 85
ARG A 86 0.999 0.999 0.998 0.667 0.866 0.711 1.000 86 86
PHE A 87 0.996 0.997 0.999 0.504 87 87
ASN A 88 0.998 0.995 0.999 0.998 88 88
VAL A 89 0.961 0.348 0.776
ARG A 90 0.048 0.255 0.562 0.744 0.510 0.775 1.000
ARG A 91 0.469 0.415 0.488 0.927 0.711 0.714 1.000
PHE A 92 0.513 0.966 0.075 0.824
PRO A 93 0.996 0.879 0.934 0.860 93
ALA A 94 0.911 0.996 94 94
THR A 95 0.993 0.999 1.000 95 95
LEU A 96 1.000 1.000 0.997 0.999 96 96
VAL A 97 1.000 0.999 1.000 97 97
PHE A 98 0.999 0.999 0.998 0.998 98 98
THR A 99 0.999 0.998 0.999 99 99
ASP A 100 0.998 0.999 0.996 0.946 100 100
GLY A 101 0.997 0.995 101 101
LYS A 102 0.996 0.998 0.914 0.860 0.944 0.998 102 102
LEU A 103 0.998 0.998 1.000 0.999 103 103
ARG A 104 0.992 0.998 0.947 0.841 0.189 0.623 1.000 104 104
GLY A 105 0.989 0.994 105 105
ALA A 106 0.949 0.997 106 106
LEU A 107 0.938 0.744 0.908 0.904
SER A 108 0.683 0.728 0.205
GLY A 109 0.485 0.521
ILE A 110 0.889 0.280 0.498 0.767
HIS A 111 0.570 0.387 0.519 0.290
PRO A 112 0.979 0.352 0.879 0.813
TRP A 113 0.403 0.561 0.959 0.960
ALA A 114 0.458 0.971
GLU A 115 0.983 0.983 0.842 0.527 0.906 115 115
LEU A 116 1.000 0.999 0.995 0.922 116 116
LEU A 117 1.000 1.000 0.713 0.698 117 117
THR A 118 0.999 1.000 1.000 118 118
LEU A 119 1.000 1.000 0.730 0.751 119 119
MET A 120 0.999 0.999 0.447 0.075 0.232 120 120
ARG A 121 0.994 0.999 0.636 0.918 0.922 0.588 1.000 121 121
SER A 122 1.000 1.000 1.000 122 122
ILE A 123 0.999 1.000 1.000 1.000 123 123
VAL A 124 0.981 0.963 0.922 124 124
ASP A 125 0.984 0.971 0.635 0.823 125 125
THR A 126 0.357 0.946 0.857
PRO A 127 0.997 0.207 0.981 0.969
ALA A 128 0.510 0.187
ALA A 129 0.582 0.226
GLN A 130 0.409 0.414 0.501 0.510 0.780
GLU A 131 0.398 0.621 0.473 0.932 0.946
THR A 132 0.540 0.246 0.445
VAL A 133 0.749 0.588 0.708
GLN A 134 0.389 0.616 0.648 0.268 0.804
LEU A 135 0.698 0.547 0.851 0.787
GLU A 136 0.668 0.606 0.649 0.750 0.964
HIS A 137 0.616 0.476 0.446 0.712
HIS A 138 0.545 0.547 0.481 0.442
HIS A 139 0.653 0.609 0.485 0.240
HIS A 140 0.716 0.619 0.423 0.602
HIS A 141 0.830 0.270 0.382 0.449
HIS A 142 0.926 0.625 0.378
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 `STR70_R3Cons_em_bcr3.pdb'
>
> Kabsch RMSD of backbone atoms in res. A[9..16],A[20..41],A[58..65],A[69..74],A[78..88],A[94..106],A[115..125],for model 1 is: 0.507
> Kabsch RMSD of backbone atoms in res. A[9..16],A[20..41],A[58..65],A[69..74],A[78..88],A[94..106],A[115..125],for model 2 is: 0.478
> Kabsch RMSD of backbone atoms in res. A[9..16],A[20..41],A[58..65],A[69..74],A[78..88],A[94..106],A[115..125],for model 3 is: 0.423 (*)
> Kabsch RMSD of backbone atoms in res. A[9..16],A[20..41],A[58..65],A[69..74],A[78..88],A[94..106],A[115..125],for model 4 is: 0.688
> Kabsch RMSD of backbone atoms in res. A[9..16],A[20..41],A[58..65],A[69..74],A[78..88],A[94..106],A[115..125],for model 5 is: 0.554
> Kabsch RMSD of backbone atoms in res. A[9..16],A[20..41],A[58..65],A[69..74],A[78..88],A[94..106],A[115..125],for model 6 is: 0.705
> Kabsch RMSD of backbone atoms in res. A[9..16],A[20..41],A[58..65],A[69..74],A[78..88],A[94..106],A[115..125],for model 7 is: 0.896
> Kabsch RMSD of backbone atoms in res. A[9..16],A[20..41],A[58..65],A[69..74],A[78..88],A[94..106],A[115..125],for model 8 is: 0.919
> Kabsch RMSD of backbone atoms in res. A[9..16],A[20..41],A[58..65],A[69..74],A[78..88],A[94..106],A[115..125],for model 9 is: 0.812
> Kabsch RMSD of backbone atoms in res. A[9..16],A[20..41],A[58..65],A[69..74],A[78..88],A[94..106],A[115..125],for model 10 is: 1.060
> Kabsch RMSD of backbone atoms in res. A[9..16],A[20..41],A[58..65],A[69..74],A[78..88],A[94..106],A[115..125],for model 11 is: 0.686
> Kabsch RMSD of backbone atoms in res. A[9..16],A[20..41],A[58..65],A[69..74],A[78..88],A[94..106],A[115..125],for model 12 is: 0.919
> Kabsch RMSD of backbone atoms in res. A[9..16],A[20..41],A[58..65],A[69..74],A[78..88],A[94..106],A[115..125],for model 13 is: 0.575
> Kabsch RMSD of backbone atoms in res. A[9..16],A[20..41],A[58..65],A[69..74],A[78..88],A[94..106],A[115..125],for model 14 is: 0.763
> Kabsch RMSD of backbone atoms in res. A[9..16],A[20..41],A[58..65],A[69..74],A[78..88],A[94..106],A[115..125],for model 15 is: 0.901
> Kabsch RMSD of backbone atoms in res. A[9..16],A[20..41],A[58..65],A[69..74],A[78..88],A[94..106],A[115..125],for model 16 is: 0.444
> Kabsch RMSD of backbone atoms in res. A[9..16],A[20..41],A[58..65],A[69..74],A[78..88],A[94..106],A[115..125],for model 17 is: 0.489
> Kabsch RMSD of backbone atoms in res. A[9..16],A[20..41],A[58..65],A[69..74],A[78..88],A[94..106],A[115..125],for model 18 is: 0.493
> Kabsch RMSD of backbone atoms in res. A[9..16],A[20..41],A[58..65],A[69..74],A[78..88],A[94..106],A[115..125],for model 19 is: 1.082
> Kabsch RMSD of backbone atoms in res. A[9..16],A[20..41],A[58..65],A[69..74],A[78..88],A[94..106],A[115..125],for model 20 is: 0.838
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[9..16],[20..41],[58..65],[69..74],[78..88],[94..106],[115..125], is: 0.712
> Range of RMSD values to reference struct. is 0.423 to 1.082
> Kabsch RMSD of heavy atoms in res. A[9..16],A[20..41],A[58..65],A[69..74],A[78..88],A[94..106],A[115..125],for model 1 is: 0.836
> Kabsch RMSD of heavy atoms in res. A[9..16],A[20..41],A[58..65],A[69..74],A[78..88],A[94..106],A[115..125],for model 2 is: 0.746
> Kabsch RMSD of heavy atoms in res. A[9..16],A[20..41],A[58..65],A[69..74],A[78..88],A[94..106],A[115..125],for model 3 is: 0.708
> Kabsch RMSD of heavy atoms in res. A[9..16],A[20..41],A[58..65],A[69..74],A[78..88],A[94..106],A[115..125],for model 4 is: 1.028
> Kabsch RMSD of heavy atoms in res. A[9..16],A[20..41],A[58..65],A[69..74],A[78..88],A[94..106],A[115..125],for model 5 is: 0.825
> Kabsch RMSD of heavy atoms in res. A[9..16],A[20..41],A[58..65],A[69..74],A[78..88],A[94..106],A[115..125],for model 6 is: 1.027
> Kabsch RMSD of heavy atoms in res. A[9..16],A[20..41],A[58..65],A[69..74],A[78..88],A[94..106],A[115..125],for model 7 is: 1.202
> Kabsch RMSD of heavy atoms in res. A[9..16],A[20..41],A[58..65],A[69..74],A[78..88],A[94..106],A[115..125],for model 8 is: 1.180
> Kabsch RMSD of heavy atoms in res. A[9..16],A[20..41],A[58..65],A[69..74],A[78..88],A[94..106],A[115..125],for model 9 is: 1.139
> Kabsch RMSD of heavy atoms in res. A[9..16],A[20..41],A[58..65],A[69..74],A[78..88],A[94..106],A[115..125],for model 10 is: 1.363
> Kabsch RMSD of heavy atoms in res. A[9..16],A[20..41],A[58..65],A[69..74],A[78..88],A[94..106],A[115..125],for model 11 is: 0.997
> Kabsch RMSD of heavy atoms in res. A[9..16],A[20..41],A[58..65],A[69..74],A[78..88],A[94..106],A[115..125],for model 12 is: 1.122
> Kabsch RMSD of heavy atoms in res. A[9..16],A[20..41],A[58..65],A[69..74],A[78..88],A[94..106],A[115..125],for model 13 is: 0.885
> Kabsch RMSD of heavy atoms in res. A[9..16],A[20..41],A[58..65],A[69..74],A[78..88],A[94..106],A[115..125],for model 14 is: 1.155
> Kabsch RMSD of heavy atoms in res. A[9..16],A[20..41],A[58..65],A[69..74],A[78..88],A[94..106],A[115..125],for model 15 is: 1.128
> Kabsch RMSD of heavy atoms in res. A[9..16],A[20..41],A[58..65],A[69..74],A[78..88],A[94..106],A[115..125],for model 16 is: 0.704 (*)
> Kabsch RMSD of heavy atoms in res. A[9..16],A[20..41],A[58..65],A[69..74],A[78..88],A[94..106],A[115..125],for model 17 is: 0.848
> Kabsch RMSD of heavy atoms in res. A[9..16],A[20..41],A[58..65],A[69..74],A[78..88],A[94..106],A[115..125],for model 18 is: 0.867
> Kabsch RMSD of heavy atoms in res. A[9..16],A[20..41],A[58..65],A[69..74],A[78..88],A[94..106],A[115..125],for model 19 is: 1.420
> Kabsch RMSD of heavy atoms in res. A[9..16],A[20..41],A[58..65],A[69..74],A[78..88],A[94..106],A[115..125],for model 20 is: 1.152
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[9..16],[20..41],[58..65],[69..74],[78..88],[94..106],[115..125], is: 1.017
> Range of RMSD values to reference struct. is 0.704 to 1.420
Text report of backbone RMSD for entire protein
> Kabsch RMSD of backb atoms in res. *[1..142],for model 1 is: 3.988
> Kabsch RMSD of backb atoms in res. *[1..142],for model 2 is: 6.005
> Kabsch RMSD of backb atoms in res. *[1..142],for model 3 is: 4.322
> Kabsch RMSD of backb atoms in res. *[1..142],for model 4 is: 5.207
> Kabsch RMSD of backb atoms in res. *[1..142],for model 5 is: 5.415
> Kabsch RMSD of backb atoms in res. *[1..142],for model 6 is: 5.793
> Kabsch RMSD of backb atoms in res. *[1..142],for model 7 is: 5.533
> Kabsch RMSD of backb atoms in res. *[1..142],for model 8 is: 6.658
> Kabsch RMSD of backb atoms in res. *[1..142],for model 9 is: 6.650
> Kabsch RMSD of backb atoms in res. *[1..142],for model 10 is: 5.905
> Kabsch RMSD of backb atoms in res. *[1..142],for model 11 is: 6.694
> Kabsch RMSD of backb atoms in res. *[1..142],for model 12 is: 6.424
> Kabsch RMSD of backb atoms in res. *[1..142],for model 13 is: 6.085
> Kabsch RMSD of backb atoms in res. *[1..142],for model 14 is: 5.195
> Kabsch RMSD of backb atoms in res. *[1..142],for model 15 is: 4.806
> Kabsch RMSD of backb atoms in res. *[1..142],for model 16 is: 4.419
> Kabsch RMSD of backb atoms in res. *[1..142],for model 17 is: 5.564
> Kabsch RMSD of backb atoms in res. *[1..142],for model 18 is: 3.507 (*)
> Kabsch RMSD of backb atoms in res. *[1..142],for model 19 is: 4.413
> Kabsch RMSD of backb atoms in res. *[1..142],for model 20 is: 5.804
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[1..142], is: 5.419
> Range of RMSD values to reference struct. is 3.507 to 6.694
Text report of heavy atom RMSD for entire protein
> Kabsch RMSD of heavy atoms in res. *[1..142],for model 1 is: 4.507
> Kabsch RMSD of heavy atoms in res. *[1..142],for model 2 is: 6.721
> Kabsch RMSD of heavy atoms in res. *[1..142],for model 3 is: 5.155
> Kabsch RMSD of heavy atoms in res. *[1..142],for model 4 is: 5.953
> Kabsch RMSD of heavy atoms in res. *[1..142],for model 5 is: 6.126
> Kabsch RMSD of heavy atoms in res. *[1..142],for model 6 is: 6.522
> Kabsch RMSD of heavy atoms in res. *[1..142],for model 7 is: 6.452
> Kabsch RMSD of heavy atoms in res. *[1..142],for model 8 is: 7.324
> Kabsch RMSD of heavy atoms in res. *[1..142],for model 9 is: 7.203
> Kabsch RMSD of heavy atoms in res. *[1..142],for model 10 is: 6.488
> Kabsch RMSD of heavy atoms in res. *[1..142],for model 11 is: 7.286
> Kabsch RMSD of heavy atoms in res. *[1..142],for model 12 is: 7.307
> Kabsch RMSD of heavy atoms in res. *[1..142],for model 13 is: 6.810
> Kabsch RMSD of heavy atoms in res. *[1..142],for model 14 is: 5.658
> Kabsch RMSD of heavy atoms in res. *[1..142],for model 15 is: 5.531
> Kabsch RMSD of heavy atoms in res. *[1..142],for model 16 is: 5.045
> Kabsch RMSD of heavy atoms in res. *[1..142],for model 17 is: 6.332
> Kabsch RMSD of heavy atoms in res. *[1..142],for model 18 is: 4.140 (*)
> Kabsch RMSD of heavy atoms in res. *[1..142],for model 19 is: 4.829
> Kabsch RMSD of heavy atoms in res. *[1..142],for model 20 is: 6.449
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[1..142], is: 6.092
> Range of RMSD values to reference struct. is 4.140 to 7.324
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 5.4 0.7 0.7
All heavy atoms 6.1 1.0 1.0
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 >>>----------+
| |
| STR70_R3Cons_em_bcr3_020.rin 0.0 1680 residues |
| |
+| Ramachandran plot: 94.9% core 5.0% allow 0.1% gener 0.0% disall |
| |
+| All Ramachandrans: 3 labelled residues (out of1680) |
+| Chi1-chi2 plots: 3 labelled residues (out of1060) |
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
9 0.84
10 1.12
11 0.81
12 0.57
13 1.14
14 1.13
15 1.09
16 1.15
17 -0.24
20 -0.38
21 -0.55
22 -0.90
23 -1.93
24 0.41
25 -0.64
26 -0.25
27 0.85
28 1.19
29 0.99
30 1.16
31 1.01
32 1.18
33 1.11
34 -1.59
35 -2.22
36 -0.99
37 -0.56
38 -0.06
39 0.29
40 -0.11
41 -0.69
58 0.34
59 0.96
60 1.08
61 0.95
62 0.50
63 -0.12
64 -0.37
65 -1.18
66 -1.47
67 -1.16
68 -0.82
69 -0.51
70 -0.34
71 -0.41
72 0.44
73 -1.28
74 0.04
78 1.01
79 1.04
80 1.10
81 0.95
82 0.99
83 0.99
84 1.24
85 1.32
86 0.90
87 -0.64
88 0.12
93 -0.33
94 -0.83
95 0.26
96 0.07
97 0.40
98 0.07
99 -0.07
100 -0.84
101 0.97
102 -0.87
103 -0.16
104 -0.37
105 -0.47
106 -0.90
115 -0.07
116 0.86
117 0.95
118 1.02
119 1.13
120 0.80
121 0.91
122 1.14
123 0.95
124 -2.22
125 0.61
#Reported_Model_Average 0.162
#Overall_Average_Reported 0.162
Procheck G-factors for all dihedral angles for each residue
JPEG image for residue all dihedral G-factors
Table of Procheck G-factors for all dihedrals for ordered residues
#alldih_gfactor
#Residue\Model average
9 0.84
10 0.84
11 0.56
12 0.61
13 1.06
14 0.93
15 0.90
16 0.88
17 0.19
20 -0.07
21 -0.55
22 -0.61
23 -0.48
24 0.41
25 0.06
26 0.11
27 -0.03
28 1.08
29 0.96
30 1.04
31 0.94
32 1.04
33 0.59
34 -1.12
35 -2.22
36 -0.24
37 -0.56
38 -0.14
39 0.43
40 0.38
41 0.04
58 -0.43
59 0.96
60 0.55
61 0.71
62 0.18
63 0.45
64 0.11
65 -0.82
66 -1.47
67 -0.29
68 -1.04
69 -0.07
70 0.11
71 0.02
72 0.51
73 -1.28
74 -0.21
78 0.82
79 0.73
80 0.57
81 0.84
82 0.99
83 0.94
84 1.24
85 0.45
86 0.48
87 -0.05
88 0.28
93 -0.33
94 -0.83
95 0.43
96 0.41
97 0.54
98 0.24
99 0.14
100 -0.02
101 0.97
102 0.04
103 0.13
104 -0.15
105 -0.47
106 -0.90
115 0.39
116 -0.37
117 0.84
118 0.77
119 0.91
120 0.50
121 0.78
122 0.79
123 0.93
124 -1.29
125 0.39
#Reported_Model_Average 0.214
#Overall_Average_Reported 0.214
Output from Verify3D
Verify3D Score over a window of $winsize_s residues
JPEG image for Verify3D Score
Table of Verify3D scores for ordered residues across all models
#verify3d
#Residue\Model 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
9 0.44 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 0.44
10 -0.46 -0.30 -0.46 -0.46 -0.46 -0.46 -0.46 0.16 0.16 -0.46 0.16 0.16 0.16 0.16 -0.30 -0.30 -0.30 -0.30 0.71 -0.46
11 0.86 1.01 1.11 0.86 1.11 1.01 1.01 1.11 1.01 1.01 1.01 1.01 1.01 0.86 1.01 1.11 0.86 1.01 0.86 1.01
12 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.62 -0.32 0.62 0.29 0.29 0.29 0.29 0.29 0.29 0.62 0.29 0.62
13 0.56 0.56 0.56 0.56 0.56 0.56 -0.20 0.56 0.56 0.56 -0.20 0.56 0.56 0.56 -0.20 0.56 0.56 0.56 0.56 0.56
14 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 0.71 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 -0.30
15 -0.30 -0.30 -0.30 -0.46 -0.30 -0.46 -0.30 -0.46 0.71 1.30 -0.30 -0.46 -0.30 -0.46 -0.46 -0.46 0.16 -0.30 -0.46 0.16
16 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 0.39 -0.13 -0.20 -0.20 -0.13 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.13
17 -0.88 0.71 -0.44 0.24 0.71 0.71 0.24 0.24 0.71 0.24 0.71 0.24 0.24 0.24 -0.88 0.71 0.24 0.24 0.71 0.71
20 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10
21 -0.65 -0.65 -0.65 -1.01 -0.65 -1.01 -1.01 -1.01 -0.01 -0.65 -0.65 -1.01 -1.01 -1.01 -1.01 -0.65 -0.65 -0.65 -1.01 -0.65
22 1.00 0.66 0.66 1.00 0.66 1.00 1.00 0.66 1.00 1.00 1.00 0.66 0.66 0.66 1.00 1.00 1.00 1.00 0.66 1.00
23 0.28 0.28 0.28 0.28 -0.46 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 0.28 0.28
24 -0.25 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.14 0.49 0.49 0.49 0.49 -0.25 0.49 0.49 0.49 0.49 0.49
25 0.34 0.34 0.34 0.34 0.34 0.34 0.17 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34
26 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
27 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
28 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 -0.28 0.29 0.29 0.29 -0.28 0.29 0.29 0.29 0.29 0.29 0.29
29 0.44 0.44 0.44 0.44 0.44 0.29 0.29 0.44 0.29 0.29 0.44 0.44 0.44 -0.28 0.44 0.29 0.44 -0.28 0.44 0.44
30 1.01 1.01 1.01 1.01 1.01 1.11 1.11 1.01 1.11 1.11 1.11 1.01 1.01 0.86 1.01 1.01 1.01 1.01 1.01 1.01
31 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
32 0.07 0.66 0.66 0.07 0.07 0.07 0.66 0.66 0.66 0.66 0.07 0.66 0.66 0.56 0.66 0.66 0.07 0.56 0.07 0.07
33 -0.20 0.56 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20
34 -0.29 0.30 0.41 -0.29 0.41 0.30 -0.29 0.30 0.30 0.41 0.30 0.30 0.30 -0.29 -0.29 0.41 0.30 -0.29 0.30 0.30
35 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
36 0.51 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.51 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.51 0.34 0.34 0.51
37 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75
38 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18
39 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50
40 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 0.36 0.36 1.07 1.07 1.07 1.07 1.07 1.07 1.07 0.36
41 0.77 0.77 0.77 0.77 0.77 1.06 0.77 0.77 1.06 0.29 0.77 0.77 0.77 0.77 1.06 0.77 1.06 1.06 0.77 0.77
58 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 0.55
59 0.44 0.44 -0.02 0.44 0.44 0.44 -0.02 0.44 0.44 -0.02 0.44 0.44 0.44 -0.02 0.44 0.44 0.44 -0.02 -0.02 0.44
60 0.62 0.62 0.62 0.62 0.62 -0.43 -0.43 -0.43 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62
61 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
62 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
63 -0.41 -0.41 0.24 -0.41 -0.41 0.24 0.24 -0.41 0.24 -0.41 -0.41 -0.41 -0.41 0.24 0.24 -0.41 0.24 0.24 -0.41 0.24
64 0.28 -0.59 0.28 0.28 0.28 -0.59 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 0.28
65 1.40 1.40 1.40 1.40 1.40 1.40 1.40 1.40 1.40 1.40 1.04 1.40 1.40 1.04 1.40 1.40 1.04 1.40 1.04 1.40
66 0.44 0.25 0.44 0.25 0.25 0.44 0.25 0.44 0.25 0.25 0.25 0.44 0.25 0.25 0.44 0.25 0.25 0.25 0.25 0.25
67 -0.87 0.25 -0.57 -0.03 -0.03 -0.87 0.25 -0.57 -0.03 0.25 -0.03 0.10 -0.03 -0.03 0.25 0.25 0.25 0.25 0.10 -0.03
68 1.04 1.04 0.71 0.71 0.71 0.71 0.71 1.04 0.71 0.71 1.04 1.04 1.04 0.71 0.71 0.71 0.71 0.71 1.04 1.04
69 0.23 0.23 0.23 0.23 0.23 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
70 0.96 0.96 0.96 0.96 1.62 0.96 0.96 1.62 0.96 1.62 0.96 1.62 1.62 0.96 0.96 0.96 0.96 0.96 1.62 0.96
71 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25
72 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 0.44 1.18 1.18 0.71 1.18 1.18 1.18 1.18 1.18
73 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59
74 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 0.71 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18
78 0.60 0.62 0.62 0.60 0.60 0.62 0.62 0.62 0.60 0.60 0.60 0.60 0.09 0.60 0.62 0.62 0.60 0.60 0.60 0.60
79 0.16 -0.32 0.16 0.16 0.62 0.16 0.16 0.16 0.16 0.62 0.62 0.62 0.16 0.62 0.62 0.62 0.16 0.16 0.62 -0.32
80 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47
81 0.60 0.62 0.62 0.62 0.62 0.62 0.62 0.60 0.62 0.60 0.60 0.62 0.62 0.62 0.62 0.60 0.62 0.62 0.62 0.62
82 -0.02 0.44 0.44 0.76 0.44 0.76 0.76 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.76
83 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
84 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
85 0.44 0.44 0.44 0.29 0.44 0.44 0.29 0.44 0.44 0.29 0.44 0.44 0.44 0.44 0.29 0.44 0.29 0.44 0.29 0.29
86 0.56 0.56 0.56 -0.20 0.56 0.56 -0.20 0.56 -0.20 1.10 0.56 0.56 0.56 0.56 1.10 0.56 0.56 1.10 -0.20 1.10
87 0.87 0.87 0.87 0.87 0.87 0.87 1.28 1.28 0.87 1.28 1.28 1.28 1.28 1.28 1.28 1.28 0.87 1.28 1.28 0.87
88 0.41 0.41 0.41 0.51 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41
93 -0.11 0.64 0.44 0.64 0.44 0.64 0.64 0.44 0.44 0.44 0.44 -0.11 0.44 0.64 0.64 -0.07 -0.07 0.44 0.64 -0.11
94 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 -0.25 0.49 -0.25 0.49 0.49 0.49 0.49 0.49 0.49 0.49
95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95
96 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07
97 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18
98 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96
99 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95
100 0.23 0.23 0.51 0.23 0.23 0.23 0.51 0.23 0.51 0.51 0.23 0.23 0.23 0.23 0.34 0.51 0.23 0.51 0.23 0.23
101 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10
102 -1.54 -1.54 0.55 -1.54 -1.54 -1.54 -1.54 -1.54 0.35 0.35 -1.54 -1.54 -1.54 0.55 0.55 0.55 0.35 0.55 -1.54 0.55
103 -0.81 0.14 0.36 1.07 0.36 0.36 1.07 -0.81 0.36 -0.81 -0.81 0.14 0.14 0.36 -0.81 0.36 0.36 0.36 0.36 0.36
104 0.84 0.19 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 -0.41 0.84 -0.41 0.19 0.84
105 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75
106 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59
115 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.60 0.62 0.62 0.62 -0.43 0.60 0.62 0.62 0.62 0.60 0.62 0.62
116 1.30 1.30 1.30 1.30 1.30 0.71 0.71 1.30 1.30 1.30 0.71 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30
117 0.16 0.16 -0.30 0.16 0.16 -0.30 0.16 -0.46 -0.30 -0.30 -0.30 -0.30 -0.30 0.16 -0.30 -0.30 0.71 -0.30 -0.30 -0.46
118 -0.13 -0.13 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.13 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20
119 -0.46 -0.46 -0.30 -0.46 -0.46 -0.30 -0.46 -0.46 -0.30 -0.46 0.71 -0.30 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46
120 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26
121 0.56 0.56 0.56 0.56 0.56 1.10 0.56 0.56 0.56 0.56 1.10 0.56 0.56 0.56 0.56 0.56 0.56 0.56 -0.20 0.56
122 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.47 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16
123 0.55 0.55 -0.02 0.55 -0.02 -0.02 0.55 -0.02 0.55 -0.02 0.55 -0.02 0.55 -0.02 0.55 0.55 -0.02 0.55 -0.02 0.55
124 1.00 1.00 1.00 1.00 1.00 1.00 -0.09 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
125 0.51 0.23 0.51 0.51 0.23 0.51 0.51 0.23 0.51 0.51 0.51 0.23 0.51 0.23 0.23 0.23 0.51 0.23 0.23 0.23
#Reported_Model_Average 0.519 0.578 0.591 0.567 0.576 0.552 0.550 0.546 0.646 0.601 0.572 0.567 0.565 0.580 0.574 0.603 0.610 0.598 0.558 0.583
#Overall_Average_Reported 0.577
Output from ProsaII
ProsaII Score over a window of $winsize_s residues
JPEG image for ProsaII Score
Table of Verify3D scores for ordered residues across all models
#verify3d
#Residue\Model 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
9 0.44 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 0.44
10 -0.46 -0.30 -0.46 -0.46 -0.46 -0.46 -0.46 0.16 0.16 -0.46 0.16 0.16 0.16 0.16 -0.30 -0.30 -0.30 -0.30 0.71 -0.46
11 0.86 1.01 1.11 0.86 1.11 1.01 1.01 1.11 1.01 1.01 1.01 1.01 1.01 0.86 1.01 1.11 0.86 1.01 0.86 1.01
12 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.62 -0.32 0.62 0.29 0.29 0.29 0.29 0.29 0.29 0.62 0.29 0.62
13 0.56 0.56 0.56 0.56 0.56 0.56 -0.20 0.56 0.56 0.56 -0.20 0.56 0.56 0.56 -0.20 0.56 0.56 0.56 0.56 0.56
14 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 0.71 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 -0.30
15 -0.30 -0.30 -0.30 -0.46 -0.30 -0.46 -0.30 -0.46 0.71 1.30 -0.30 -0.46 -0.30 -0.46 -0.46 -0.46 0.16 -0.30 -0.46 0.16
16 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 0.39 -0.13 -0.20 -0.20 -0.13 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.13
17 -0.88 0.71 -0.44 0.24 0.71 0.71 0.24 0.24 0.71 0.24 0.71 0.24 0.24 0.24 -0.88 0.71 0.24 0.24 0.71 0.71
20 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10
21 -0.65 -0.65 -0.65 -1.01 -0.65 -1.01 -1.01 -1.01 -0.01 -0.65 -0.65 -1.01 -1.01 -1.01 -1.01 -0.65 -0.65 -0.65 -1.01 -0.65
22 1.00 0.66 0.66 1.00 0.66 1.00 1.00 0.66 1.00 1.00 1.00 0.66 0.66 0.66 1.00 1.00 1.00 1.00 0.66 1.00
23 0.28 0.28 0.28 0.28 -0.46 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 0.28 0.28
24 -0.25 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.14 0.49 0.49 0.49 0.49 -0.25 0.49 0.49 0.49 0.49 0.49
25 0.34 0.34 0.34 0.34 0.34 0.34 0.17 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34
26 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
27 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
28 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 -0.28 0.29 0.29 0.29 -0.28 0.29 0.29 0.29 0.29 0.29 0.29
29 0.44 0.44 0.44 0.44 0.44 0.29 0.29 0.44 0.29 0.29 0.44 0.44 0.44 -0.28 0.44 0.29 0.44 -0.28 0.44 0.44
30 1.01 1.01 1.01 1.01 1.01 1.11 1.11 1.01 1.11 1.11 1.11 1.01 1.01 0.86 1.01 1.01 1.01 1.01 1.01 1.01
31 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
32 0.07 0.66 0.66 0.07 0.07 0.07 0.66 0.66 0.66 0.66 0.07 0.66 0.66 0.56 0.66 0.66 0.07 0.56 0.07 0.07
33 -0.20 0.56 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20
34 -0.29 0.30 0.41 -0.29 0.41 0.30 -0.29 0.30 0.30 0.41 0.30 0.30 0.30 -0.29 -0.29 0.41 0.30 -0.29 0.30 0.30
35 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
36 0.51 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.51 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.51 0.34 0.34 0.51
37 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75
38 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18
39 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50 1.50
40 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 0.36 0.36 1.07 1.07 1.07 1.07 1.07 1.07 1.07 0.36
41 0.77 0.77 0.77 0.77 0.77 1.06 0.77 0.77 1.06 0.29 0.77 0.77 0.77 0.77 1.06 0.77 1.06 1.06 0.77 0.77
58 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 0.55
59 0.44 0.44 -0.02 0.44 0.44 0.44 -0.02 0.44 0.44 -0.02 0.44 0.44 0.44 -0.02 0.44 0.44 0.44 -0.02 -0.02 0.44
60 0.62 0.62 0.62 0.62 0.62 -0.43 -0.43 -0.43 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62
61 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
62 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
63 -0.41 -0.41 0.24 -0.41 -0.41 0.24 0.24 -0.41 0.24 -0.41 -0.41 -0.41 -0.41 0.24 0.24 -0.41 0.24 0.24 -0.41 0.24
64 0.28 -0.59 0.28 0.28 0.28 -0.59 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 0.28
65 1.40 1.40 1.40 1.40 1.40 1.40 1.40 1.40 1.40 1.40 1.04 1.40 1.40 1.04 1.40 1.40 1.04 1.40 1.04 1.40
66 0.44 0.25 0.44 0.25 0.25 0.44 0.25 0.44 0.25 0.25 0.25 0.44 0.25 0.25 0.44 0.25 0.25 0.25 0.25 0.25
67 -0.87 0.25 -0.57 -0.03 -0.03 -0.87 0.25 -0.57 -0.03 0.25 -0.03 0.10 -0.03 -0.03 0.25 0.25 0.25 0.25 0.10 -0.03
68 1.04 1.04 0.71 0.71 0.71 0.71 0.71 1.04 0.71 0.71 1.04 1.04 1.04 0.71 0.71 0.71 0.71 0.71 1.04 1.04
69 0.23 0.23 0.23 0.23 0.23 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
70 0.96 0.96 0.96 0.96 1.62 0.96 0.96 1.62 0.96 1.62 0.96 1.62 1.62 0.96 0.96 0.96 0.96 0.96 1.62 0.96
71 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25
72 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 0.44 1.18 1.18 0.71 1.18 1.18 1.18 1.18 1.18
73 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59
74 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 0.71 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18
78 0.60 0.62 0.62 0.60 0.60 0.62 0.62 0.62 0.60 0.60 0.60 0.60 0.09 0.60 0.62 0.62 0.60 0.60 0.60 0.60
79 0.16 -0.32 0.16 0.16 0.62 0.16 0.16 0.16 0.16 0.62 0.62 0.62 0.16 0.62 0.62 0.62 0.16 0.16 0.62 -0.32
80 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47
81 0.60 0.62 0.62 0.62 0.62 0.62 0.62 0.60 0.62 0.60 0.60 0.62 0.62 0.62 0.62 0.60 0.62 0.62 0.62 0.62
82 -0.02 0.44 0.44 0.76 0.44 0.76 0.76 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.76
83 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
84 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
85 0.44 0.44 0.44 0.29 0.44 0.44 0.29 0.44 0.44 0.29 0.44 0.44 0.44 0.44 0.29 0.44 0.29 0.44 0.29 0.29
86 0.56 0.56 0.56 -0.20 0.56 0.56 -0.20 0.56 -0.20 1.10 0.56 0.56 0.56 0.56 1.10 0.56 0.56 1.10 -0.20 1.10
87 0.87 0.87 0.87 0.87 0.87 0.87 1.28 1.28 0.87 1.28 1.28 1.28 1.28 1.28 1.28 1.28 0.87 1.28 1.28 0.87
88 0.41 0.41 0.41 0.51 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41
93 -0.11 0.64 0.44 0.64 0.44 0.64 0.64 0.44 0.44 0.44 0.44 -0.11 0.44 0.64 0.64 -0.07 -0.07 0.44 0.64 -0.11
94 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 -0.25 0.49 -0.25 0.49 0.49 0.49 0.49 0.49 0.49 0.49
95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95
96 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07
97 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18
98 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96
99 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95
100 0.23 0.23 0.51 0.23 0.23 0.23 0.51 0.23 0.51 0.51 0.23 0.23 0.23 0.23 0.34 0.51 0.23 0.51 0.23 0.23
101 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10
102 -1.54 -1.54 0.55 -1.54 -1.54 -1.54 -1.54 -1.54 0.35 0.35 -1.54 -1.54 -1.54 0.55 0.55 0.55 0.35 0.55 -1.54 0.55
103 -0.81 0.14 0.36 1.07 0.36 0.36 1.07 -0.81 0.36 -0.81 -0.81 0.14 0.14 0.36 -0.81 0.36 0.36 0.36 0.36 0.36
104 0.84 0.19 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 0.84 -0.41 0.84 -0.41 0.19 0.84
105 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75
106 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59
115 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.60 0.62 0.62 0.62 -0.43 0.60 0.62 0.62 0.62 0.60 0.62 0.62
116 1.30 1.30 1.30 1.30 1.30 0.71 0.71 1.30 1.30 1.30 0.71 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30
117 0.16 0.16 -0.30 0.16 0.16 -0.30 0.16 -0.46 -0.30 -0.30 -0.30 -0.30 -0.30 0.16 -0.30 -0.30 0.71 -0.30 -0.30 -0.46
118 -0.13 -0.13 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.13 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20 -0.20
119 -0.46 -0.46 -0.30 -0.46 -0.46 -0.30 -0.46 -0.46 -0.30 -0.46 0.71 -0.30 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46
120 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26 1.26
121 0.56 0.56 0.56 0.56 0.56 1.10 0.56 0.56 0.56 0.56 1.10 0.56 0.56 0.56 0.56 0.56 0.56 0.56 -0.20 0.56
122 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.47 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16
123 0.55 0.55 -0.02 0.55 -0.02 -0.02 0.55 -0.02 0.55 -0.02 0.55 -0.02 0.55 -0.02 0.55 0.55 -0.02 0.55 -0.02 0.55
124 1.00 1.00 1.00 1.00 1.00 1.00 -0.09 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
125 0.51 0.23 0.51 0.51 0.23 0.51 0.51 0.23 0.51 0.51 0.51 0.23 0.51 0.23 0.23 0.23 0.51 0.23 0.23 0.23
#Reported_Model_Average 0.519 0.578 0.591 0.567 0.576 0.552 0.550 0.546 0.646 0.601 0.572 0.567 0.565 0.580 0.574 0.603 0.610 0.598 0.558 0.583
#Overall_Average_Reported 0.577
Output from MolProbity
VdW violations from MAGE
JPEG image for MAGE VdW violation
Table of MAGE VdW violations for ordered residues across all models
#mage_clash
#Residue\Model 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
9.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0
10.000 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0
11.000 0 1 0 0 0 0 0 2 0 0 0 1 1 0 0 0 0 1 0 0
12.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1
13.000 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
14.000 0 0 0 1 0 0 1 1 0 0 0 0 1 0 0 0 0 0 0 0
15.000 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0
16.000 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
17.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
20.000 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0
21.000 0 0 0 0 0 0 0 0 1 1 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 1 0 0 2 1 0 1 1 0 1 1 1 0 0 0 1 1 0 0 1
24.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
25.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
26.000 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0
27.000 2 1 0 0 1 1 0 2 0 0 1 1 0 0 0 1 1 0 0 2
28.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
29.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
30.000 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0
31.000 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 1
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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
34.000 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 0 0 1 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 1 0 0 0 0 0 0
38.000 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0
39.000 1 2 0 0 0 1 0 1 0 0 0 0 1 0 0 1 0 1 0 2
40.000 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0
41.000 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
58.000 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0
59.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
60.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
61.000 1 1 0 1 0 0 1 1 0 0 0 1 1 1 0 0 2 0 0 0
62.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0
63.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
64.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
65.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
66.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
67.000 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0
68.000 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 0 1 0
69.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
70.000 0 0 0 0 0 0 0 0 0 0 1 1 0 2 0 0 0 1 1 0
71.000 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 0 0 1 0 0
72.000 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 1 0
73.000 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 1 0 1
74.000 0 0 0 1 0 0 0 0 0 1 0 0 1 0 1 0 0 0 0 0
78.000 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
79.000 1 0 0 1 0 2 0 0 0 0 0 0 1 0 0 0 0 0 0 0
80.000 0 1 0 0 2 0 0 0 1 0 0 0 0 0 1 0 0 0 1 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
83.000 0 0 0 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0
84.000 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0
85.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
86.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
87.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
88.000 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0
93.000 0 0 1 2 1 0 0 0 0 0 1 1 1 0 0 1 3 0 0 1
94.000 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0
95.000 0 0 1 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 1
96.000 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0
97.000 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0
98.000 1 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 0 0 1
99.000 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0
100.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
101.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
102.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
103.000 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0
104.000 0 1 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0
105.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
106.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
115.000 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0
116.000 6 7 6 6 4 6 3 6 0 6 6 4 6 6 2 2 5 7 7 0
117.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
118.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
119.000 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
120.000 2 2 1 0 0 0 0 0 0 0 0 1 2 1 1 1 1 0 0 0
121.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
122.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
123.000 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0
124.000 0 1 0 0 0 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0
125.000 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0
#Reported_Model_Average 0.226 0.274 0.131 0.262 0.143 0.155 0.107 0.238 0.071 0.167 0.179 0.179 0.262 0.167 0.143 0.131 0.155 0.179 0.167 0.131
#Overall_Average_Reported 0.173
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 2242:A 116 LEU 3HD2 :A 116 LEU O : -0.887: 0
: 2242:A 116 LEU 3HD2 :A 116 LEU C : -0.792: 0
: 2242:A 116 LEU C :A 116 LEU CD2 : -0.699: 0
: 2242:A 54 ASN 1HB :A 53 ASP O : -0.501: 0
: 2242:A 79 GLN 2HG :A 1 MET 1HG : -0.470: 0
: 2242:A 120 MET 2HG :A 61 LEU 1HD1 : -0.468: 0
: 2242:A 120 MET SD :A 97 VAL 1HG2 : -0.422: 0
: 2242:A 27 VAL HB :A 23 GLU O : -0.458: 0
: 2242:A 27 VAL 3HG2 :A 39 ILE 3HD1 : -0.449: 0
: 2242:A 57 MET 1HB :A 56 VAL O : -0.441: 0
: 2242:A 110 ILE O :A 111 HIS 2HB : -0.429: 0
: 2242:A 110 ILE O :A 111 HIS CB : -0.412: 0
: 2242:A 20 GLN O :A 73 ALA HA : -0.424: 0
: 2242:A 44 ASP N :A 45 PRO CD : -0.408: 0
: 2242:A 44 ASP N :A 45 PRO 1HD : -0.407: 0
: 2242:A 31 ILE 3HD1 :A 98 PHE CE2 : -0.406: 0
#sum2 ::7.14 clashscore : 7.14 clashscore B<40
#summary::2242 atoms:2242 atoms B<40:250922 potential dots:15680.0 A^2:16 bumps:16 bumps B<40:726.6 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 2242:A 116 LEU 3HD2 :A 116 LEU C : -0.723: 0
: 2242:A 116 LEU C :A 116 LEU CD2 : -0.489: 0
: 2242:A 116 LEU 3HD2 :A 116 LEU O : -0.449: 0
: 2242:A 107 LEU 1HD2 :A 116 LEU HG : -0.400: 0
: 2242:A 89 VAL 2HG1 :A 89 VAL O : -0.608: 0
: 2242:A 89 VAL CG1 :A 89 VAL O : -0.506: 0
: 2242:A 119 LEU O :A 119 LEU 3HD2 : -0.537: 0
: 2242:A 119 LEU 3HD2 :A 119 LEU C : -0.402: 0
: 2242:A 120 MET SD :A 61 LEU 1HD2 : -0.498: 0
: 2242:A 120 MET O :A 124 VAL 2HG2 : -0.425: 0
: 2242:A 110 ILE O :A 111 HIS 1HB : -0.482: 0
: 2242:A 123 ILE 3HG2 :A 104 ARG 2HB : -0.478: 0
: 2242:A 39 ILE 1HG1 :A 73 ALA 3HB : -0.419: 0
: 2242:A 27 VAL 3HG2 :A 39 ILE 3HD1 : -0.418: 0
: 2242:A 11 TRP CZ3 :A 76 ASP HA : -0.416: 0
: 2242:A 56 VAL O :A 56 VAL 3HG2 : -0.415: 0
: 2242:A 80 SER HA :A 75 ALA 1HB : -0.402: 0
#sum2 ::7.58 clashscore : 7.58 clashscore B<40
#summary::2242 atoms:2242 atoms B<40:251014 potential dots:15690.0 A^2:17 bumps:17 bumps B<40:740.3 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 2242:A 89 VAL 2HG1 :A 89 VAL O : -0.723: 0
: 2242:A 89 VAL O :A 89 VAL CG1 : -0.464: 0
: 2242:A 116 LEU 3HD2 :A 116 LEU C : -0.658: 0
: 2242:A 116 LEU 3HD2 :A 116 LEU O : -0.537: 0
: 2242:A 116 LEU C :A 116 LEU CD2 : -0.456: 0
: 2242:A 7 PHE CB :A 6 PRO O : -0.630: 0
: 2242:A 7 PHE O :A 7 PHE CD2 : -0.594: 0
: 2242:A 6 PRO O :A 7 PHE 1HB : -0.554: 0
: 2242:A 7 PHE O :A 7 PHE CG : -0.492: 0
: 2242:A 6 PRO 2HD :A 5 THR HA : -0.422: 0
: 2242:A 2 ALA C :A 1 MET O : -0.445: 0
: 2242:A 126 THR HB :A 125 ASP O : -0.432: 0
: 2242:A 58 ILE 1HD1 :A 95 THR 1HG2 : -0.426: 0
: 2242:A 43 SER HA :A 93 PRO 2HB : -0.424: 0
: 2242:A 51 VAL HB :A 50 GLU O : -0.405: 0
: 2242:A 107 LEU 1HB :A 120 MET SD : -0.401: 0
#sum2 ::7.14 clashscore : 7.14 clashscore B<40
#summary::2242 atoms:2242 atoms B<40:251026 potential dots:15690.0 A^2:16 bumps:16 bumps B<40:753.7 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 2242:A 116 LEU 3HD2 :A 116 LEU C : -0.897: 0
: 2242:A 116 LEU 3HD2 :A 116 LEU O : -0.883: 0
: 2242:A 116 LEU C :A 116 LEU CD2 : -0.731: 0
: 2242:A 2 ALA O :A 1 MET O : -0.567: 0
: 2242:A 1 MET O :A 2 ALA C : -0.562: 0
: 2242:A 4 ASP N :A 2 ALA O : -0.493: 0
: 2242:A 4 ASP H :A 2 ALA C : -0.421: 0
: 2242:A 79 GLN 1HG :A 23 GLU HA : -0.541: 0
: 2242:A 26 THR HB :A 23 GLU H : -0.430: 0
: 2242:A 92 PHE 2HB :A 91 ARG O : -0.482: 0
: 2242:A 91 ARG O :A 92 PHE CB : -0.419: 0
: 2242:A 58 ILE HA :A 61 LEU 2HD1 : -0.474: 0
: 2242:A 95 THR HB :A 107 LEU 2HB : -0.470: 0
: 2242:A 113 TRP C :A 112 PRO O : -0.459: 0
: 2242:A 115 GLU N :A 113 TRP O : -0.423: 0
: 2242:A 74 VAL 2HG1 :A 40 LEU 1HB : -0.446: 0
: 2242:A 16 THR HB :A 13 ARG O : -0.445: 0
: 2242:A 43 SER HA :A 93 PRO 2HG : -0.445: 0
: 2242:A 93 PRO O :A 94 ALA 3HB : -0.434: 0
: 2242:A 19 TRP CZ3 :A 14 LEU 2HD2 : -0.444: 0
: 2242:A 126 THR 3HG2 :A 134 GLN 2HG : -0.443: 0
: 2242:A 127 PRO O :A 128 ALA 3HB : -0.438: 0
: 2242:A 128 ALA H :A 126 THR 2HG2 : -0.412: 0
#sum2 ::10.26 clashscore : 10.26 clashscore B<40
#summary::2242 atoms:2242 atoms B<40:251219 potential dots:15700.0 A^2:23 bumps:23 bumps B<40:706.4 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 2242:A 116 LEU 3HD2 :A 116 LEU O : -0.579: 0
: 2242:A 116 LEU 3HD2 :A 116 LEU C : -0.500: 0
: 2242:A 90 ARG 2HG :A 92 PHE H : -0.568: 0
: 2242:A 89 VAL 2HG1 :A 90 ARG 1HG : -0.424: 0
: 2242:A 80 SER 2HB :A 41 LEU HA : -0.477: 0
: 2242:A 83 ILE 2HD1 :A 80 SER HA : -0.408: 0
: 2242:A 5 THR 3HG2 :A 2 ALA 3HB : -0.472: 0
: 2242:A 2 ALA 3HB :A 5 THR CG2 : -0.423: 0
: 2242:A 130 GLN O :A 131 GLU 1HB : -0.467: 0
: 2242:A 132 THR HB :A 131 GLU O : -0.402: 0
: 2242:A 43 SER HA :A 93 PRO 2HB : -0.454: 0
: 2242:A 112 PRO 2HD :A 111 HIS 2HB : -0.435: 0
: 2242:A 47 ARG O :A 48 THR HB : -0.432: 0
: 2242:A 138 HIS 2HB :A 137 HIS O : -0.431: 0
: 2242:A 27 VAL HB :A 23 GLU O : -0.430: 0
: 2242:A 126 THR HB :A 125 ASP O : -0.427: 0
: 2242:A 57 MET 2HB :A 56 VAL O : -0.414: 0
#sum2 ::7.58 clashscore : 7.58 clashscore B<40
#summary::2242 atoms:2242 atoms B<40:251276 potential dots:15700.0 A^2:17 bumps:17 bumps B<40:720.3 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 2242:A 116 LEU 3HD2 :A 116 LEU C : -0.688: 0
: 2242:A 116 LEU C :A 116 LEU CD2 : -0.505: 0
: 2242:A 116 LEU 3HD2 :A 116 LEU O : -0.490: 0
: 2242:A 7 PHE O :A 8 SER CB : -0.621: 0
: 2242:A 7 PHE O :A 8 SER 1HB : -0.518: 0
: 2242:A 7 PHE H :A 5 THR 2HG2 : -0.456: 0
: 2242:A 4 ASP O :A 5 THR HB : -0.445: 0
: 2242:A 132 THR 2HG2 :A 132 THR O : -0.524: 0
: 2242:A 91 ARG O :A 92 PHE 1HB : -0.518: 0
: 2242:A 91 ARG O :A 92 PHE CB : -0.500: 0
: 2242:A 49 PRO O :A 50 GLU 1HB : -0.477: 0
: 2242:A 52 SER 2HB :A 51 VAL O : -0.465: 0
: 2242:A 51 VAL 2HG1 :A 51 VAL O : -0.431: 0
: 2242:A 1 MET SD :A 78 GLU 1HG : -0.464: 0
: 2242:A 1 MET SD :A 79 GLN HA : -0.464: 0
: 2242:A 76 ASP 2HB :A 79 GLN CG : -0.437: 0
: 2242:A 82 ALA 2HB :A 1 MET 2HG : -0.402: 0
: 2242:A 67 GLN HA :A 133 VAL HB : -0.428: 0
: 2242:A 27 VAL 3HG2 :A 39 ILE 3HD1 : -0.425: 0
: 2242:A 113 TRP O :A 114 ALA 3HB : -0.415: 0
: 2242:A 43 SER O :A 44 ASP CB : -0.411: 0
: 2242:A 43 SER 2HB :A 42 SER O : -0.407: 0
#sum2 ::9.81 clashscore : 9.81 clashscore B<40
#summary::2242 atoms:2242 atoms B<40:251210 potential dots:15700.0 A^2:22 bumps:22 bumps B<40:760.3 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 2242:A 1 MET SD :A 23 GLU 2HB : -0.544: 0
: 2242:A 57 MET 1HB :A 56 VAL O : -0.514: 0
: 2242:A 116 LEU 1HD2 :A 61 LEU 2HD2 : -0.462: 0
: 2242:A 116 LEU 3HD2 :A 116 LEU C : -0.426: 0
: 2242:A 84 GLY O :A 88 ASN N : -0.452: 0
: 2242:A 10 LEU O :A 14 LEU HG : -0.417: 0
: 2242:A 54 ASN 1HB :A 53 ASP O : -0.414: 0
#sum2 ::3.12 clashscore : 3.12 clashscore B<40
#summary::2242 atoms:2242 atoms B<40:250834 potential dots:15680.0 A^2:7 bumps:7 bumps B<40:758.7 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 2242:A 116 LEU 3HD2 :A 116 LEU O : -0.881: 0
: 2242:A 116 LEU 3HD2 :A 116 LEU C : -0.680: 0
: 2242:A 116 LEU C :A 116 LEU CD2 : -0.630: 0
: 2242:A 5 THR N :A 6 PRO CD : -0.732: 0
: 2242:A 5 THR N :A 6 PRO 2HD : -0.559: 0
: 2242:A 6 PRO 2HD :A 5 THR H : -0.402: 0
: 2242:A 7 PHE O :A 8 SER 2HB : -0.639: 0
: 2242:A 7 PHE O :A 8 SER CB : -0.614: 0
: 2242:A 8 SER 1HB :A 11 TRP 1HB : -0.504: 0
: 2242:A 11 TRP CB :A 8 SER 1HB : -0.436: 0
: 2242:A 8 SER 2HB :A 77 LEU 1HB : -0.435: 0
: 2242:A 133 VAL HB :A 132 THR O : -0.539: 0
: 2242:A 135 LEU H :A 133 VAL 2HG1 : -0.438: 0
: 2242:A 132 THR O :A 133 VAL CB : -0.409: 0
: 2242:A 44 ASP 1HB :A 45 PRO 1HD : -0.529: 0
: 2242:A 97 VAL HA :A 38 VAL 2HG1 : -0.480: 0
: 2242:A 23 GLU O :A 27 VAL HB : -0.468: 0
: 2242:A 27 VAL 3HG2 :A 39 ILE 3HD1 : -0.428: 0
: 2242:A 111 HIS 1HB :A 53 ASP HA : -0.443: 0
: 2242:A 72 VAL HB :A 19 TRP CD1 : -0.434: 0
: 2242:A 14 LEU HG :A 10 LEU HG : -0.418: 0
: 2242:A 96 LEU 1HD2 :A 89 VAL CG2 : -0.412: 0
: 2242:A 58 ILE HA :A 61 LEU 2HD1 : -0.408: 0
#sum2 ::10.26 clashscore : 10.26 clashscore B<40
#summary::2242 atoms:2242 atoms B<40:251188 potential dots:15700.0 A^2:23 bumps:23 bumps B<40:689.8 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 2242:A 48 THR HB :A 49 PRO 2HD : -0.537: 0
: 2242:A 48 THR H :A 49 PRO CD : -0.498: 0
: 2242:A 48 THR H :A 49 PRO 1HD : -0.495: 0
: 2242:A 34 VAL HB :A 71 GLN 2HG : -0.497: 0
: 2242:A 83 ILE 2HD1 :A 75 ALA 1HB : -0.489: 0
: 2242:A 91 ARG 2HB :A 90 ARG O : -0.484: 0
: 2242:A 19 TRP CD1 :A 72 VAL HB : -0.460: 0
: 2242:A 89 VAL O :A 89 VAL CG1 : -0.443: 0
: 2242:A 89 VAL 2HG1 :A 89 VAL O : -0.432: 0
: 2242:A 80 SER CB :A 42 SER H : -0.436: 0
: 2242:A 3 ASN 1HB :A 21 PRO 1HD : -0.407: 0
#sum2 ::4.91 clashscore : 4.91 clashscore B<40
#summary::2242 atoms:2242 atoms B<40:250787 potential dots:15670.0 A^2:11 bumps:11 bumps B<40:751.9 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 2242:A 116 LEU 3HD2 :A 116 LEU C : -0.738: 0
: 2242:A 116 LEU 3HD2 :A 116 LEU O : -0.581: 0
: 2242:A 116 LEU C :A 116 LEU CD2 : -0.495: 0
: 2242:A 48 THR HB :A 49 PRO 1HD : -0.571: 0
: 2242:A 48 THR N :A 46 ARG O : -0.409: 0
: 2242:A 131 GLU 2HG :A 130 GLN 1HG : -0.520: 0
: 2242:A 131 GLU 1HB :A 130 GLN O : -0.401: 0
: 2242:A 56 VAL HB :A 55 PRO O : -0.503: 0
: 2242:A 107 LEU 2HD1 :A 107 LEU HA : -0.486: 0
: 2242:A 15 LEU 2HD2 :A 21 PRO 2HD : -0.456: 0
: 2242:A 15 LEU HA :A 19 TRP 1HB : -0.421: 0
: 2242:A 19 TRP CE3 :A 74 VAL 1HG1 : -0.402: 0
: 2242:A 104 ARG HE :A 99 THR HG1 : -0.420: 0
: 2242:A 23 GLU H :A 26 THR HB : -0.401: 0
#sum2 ::6.24 clashscore : 6.24 clashscore B<40
#summary::2242 atoms:2242 atoms B<40:251147 potential dots:15700.0 A^2:14 bumps:14 bumps B<40:748.5 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 2242:A 116 LEU 3HD2 :A 116 LEU O : -0.841: 0
: 2242:A 116 LEU 3HD2 :A 116 LEU C : -0.600: 0
: 2242:A 116 LEU C :A 116 LEU CD2 : -0.556: 0
: 2242:A 6 PRO O :A 7 PHE 1HB : -0.573: 0
: 2242:A 6 PRO O :A 7 PHE CB : -0.430: 0
: 2242:A 30 TRP CD1 :A 20 GLN 1HG : -0.528: 0
: 2242:A 2 ALA O :A 3 ASN C : -0.486: 0
: 2242:A 2 ALA 3HB :A 55 PRO CA : -0.439: 0
: 2242:A 92 PHE 2HB :A 91 ARG O : -0.479: 0
: 2242:A 91 ARG O :A 92 PHE CB : -0.441: 0
: 2242:A 76 ASP O :A 77 LEU 2HB : -0.477: 0
: 2242:A 94 ALA HA :A 1 MET SD : -0.466: 0
: 2242:A 93 PRO 1HG :A 43 SER HA : -0.444: 0
: 2242:A 110 ILE O :A 111 HIS 1HB : -0.441: 0
: 2242:A 135 LEU O :A 136 GLU 1HB : -0.435: 0
: 2242:A 115 GLU N :A 113 TRP O : -0.430: 0
: 2242:A 70 TRP CZ2 :A 68 PHE CD1 : -0.411: 0
: 2242:A 142 HIS O :A 142 HIS CG : -0.410: 0
: 2242:A 27 VAL HB :A 23 GLU O : -0.403: 0
#sum2 ::8.47 clashscore : 8.47 clashscore B<40
#summary::2242 atoms:2242 atoms B<40:250897 potential dots:15680.0 A^2:19 bumps:19 bumps B<40:783.7 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 2242:A 92 PHE 2HB :A 91 ARG O : -0.575: 0
: 2242:A 91 ARG O :A 92 PHE CB : -0.529: 0
: 2242:A 93 PRO 1HD :A 92 PHE CD1 : -0.412: 0
: 2242:A 116 LEU 3HD2 :A 116 LEU C : -0.569: 0
: 2242:A 116 LEU 3HD2 :A 116 LEU O : -0.415: 0
: 2242:A 132 THR HB :A 67 GLN HA : -0.507: 0
: 2242:A 114 ALA 2HB :A 113 TRP O : -0.467: 0
: 2242:A 120 MET 2HG :A 61 LEU 1HD2 : -0.459: 0
: 2242:A 51 VAL O :A 52 SER 1HB : -0.452: 0
: 2242:A 70 TRP CZ2 :A 68 PHE CD1 : -0.448: 0
: 2242:A 4 ASP O :A 5 THR HB : -0.443: 0
: 2242:A 7 PHE H :A 5 THR 2HG2 : -0.443: 0
: 2242:A 3 ASN O :A 4 ASP C : -0.419: 0
: 2242:A 27 VAL HB :A 23 GLU O : -0.434: 0
: 2242:A 76 ASP HA :A 11 TRP CE3 : -0.430: 0
: 2242:A 112 PRO 2HD :A 111 HIS HA : -0.403: 0
: 2242:A 98 PHE CE2 :A 31 ILE 3HD1 : -0.400: 0
#sum2 ::7.58 clashscore : 7.58 clashscore B<40
#summary::2242 atoms:2242 atoms B<40:250944 potential dots:15680.0 A^2:17 bumps:17 bumps B<40:713.6 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 2242:A 124 VAL O :A 124 VAL 2HG1 : -0.827: 0
: 2242:A 124 VAL O :A 124 VAL CG1 : -0.620: 0
: 2242:A 116 LEU 3HD2 :A 116 LEU C : -0.715: 0
: 2242:A 116 LEU 3HD2 :A 116 LEU O : -0.646: 0
: 2242:A 116 LEU C :A 116 LEU CD2 : -0.548: 0
: 2242:A 89 VAL 2HG2 :A 89 VAL O : -0.518: 0
: 2242:A 120 MET SD :A 107 LEU 1HD1 : -0.496: 0
: 2242:A 120 MET 2HG :A 61 LEU 1HD1 : -0.463: 0
: 2242:A 95 THR HB :A 107 LEU 2HD2 : -0.450: 0
: 2242:A 43 SER HA :A 93 PRO 2HB : -0.489: 0
: 2242:A 74 VAL 1HG1 :A 14 LEU 2HB : -0.458: 0
: 2242:A 76 ASP HA :A 11 TRP CE3 : -0.447: 0
: 2242:A 75 ALA O :A 79 GLN 1HB : -0.435: 0
: 2242:A 83 ILE 2HD1 :A 75 ALA 1HB : -0.420: 0
: 2242:A 39 ILE 1HG1 :A 73 ALA 3HB : -0.433: 0
: 2242:A 126 THR 2HG2 :A 128 ALA H : -0.408: 0
#sum2 ::7.14 clashscore : 7.14 clashscore B<40
#summary::2242 atoms:2242 atoms B<40:250803 potential dots:15680.0 A^2:16 bumps:16 bumps B<40:736.5 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 2242:A 116 LEU 3HD2 :A 116 LEU C : -0.615: 0
: 2242:A 116 LEU 3HD2 :A 116 LEU O : -0.472: 0
: 2242:A 116 LEU C :A 116 LEU CD2 : -0.415: 0
: 2242:A 136 GLU 1HG :A 134 GLN 2HG : -0.577: 0
: 2242:A 111 HIS H :A 112 PRO 1HD : -0.576: 0
: 2242:A 112 PRO CD :A 111 HIS H : -0.523: 0
: 2242:A 112 PRO 2HD :A 111 HIS 2HB : -0.455: 0
: 2242:A 89 VAL 2HG1 :A 89 VAL O : -0.570: 0
: 2242:A 89 VAL CG1 :A 89 VAL O : -0.505: 0
: 2242:A 89 VAL O :A 90 ARG 1HB : -0.416: 0
: 2242:A 37 GLY 1HA :A 70 TRP 2HB : -0.467: 0
: 2242:A 70 TRP CZ2 :A 68 PHE CD1 : -0.436: 0
: 2242:A 51 VAL HB :A 50 GLU O : -0.465: 0
: 2242:A 49 PRO O :A 50 GLU 2HB : -0.422: 0
: 2242:A 47 ARG O :A 48 THR HB : -0.456: 0
: 2242:A 120 MET SD :A 61 LEU 1HD2 : -0.449: 0
: 2242:A 139 HIS 1HB :A 138 HIS O : -0.449: 0
: 2242:A 113 TRP O :A 114 ALA 3HB : -0.416: 0
: 2242:A 98 PHE CZ :A 103 LEU 3HD1 : -0.414: 0
#sum2 ::8.47 clashscore : 8.47 clashscore B<40
#summary::2242 atoms:2242 atoms B<40:250795 potential dots:15670.0 A^2:19 bumps:19 bumps B<40:809.1 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 2242:A 48 THR HB :A 49 PRO 2HD : -0.601: 0
: 2242:A 48 THR H :A 49 PRO 1HD : -0.576: 0
: 2242:A 49 PRO CD :A 48 THR HB : -0.474: 0
: 2242:A 48 THR H :A 49 PRO CD : -0.402: 0
: 2242:A 6 PRO O :A 7 PHE 1HB : -0.594: 0
: 2242:A 6 PRO O :A 7 PHE CB : -0.574: 0
: 2242:A 2 ALA C :A 1 MET O : -0.582: 0
: 2242:A 3 ASN O :A 4 ASP 1HB : -0.437: 0
: 2242:A 2 ALA O :A 3 ASN CB : -0.408: 0
: 2242:A 34 VAL HB :A 71 GLN 2HG : -0.456: 0
: 2242:A 75 ALA 1HB :A 80 SER HA : -0.456: 0
: 2242:A 40 LEU 1HB :A 74 VAL 2HG1 : -0.447: 0
: 2242:A 107 LEU 2HD2 :A 120 MET SD : -0.442: 0
: 2242:A 123 ILE 3HG2 :A 104 ARG 2HB : -0.429: 0
: 2242:A 116 LEU 3HD2 :A 116 LEU C : -0.421: 0
: 2242:A 98 PHE CZ :A 103 LEU 3HD1 : -0.410: 0
#sum2 ::7.14 clashscore : 7.14 clashscore B<40
#summary::2242 atoms:2242 atoms B<40:251003 potential dots:15690.0 A^2:16 bumps:16 bumps B<40:780.5 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 2242:A 112 PRO CD :A 111 HIS H : -0.654: 0
: 2242:A 111 HIS N :A 112 PRO CD : -0.492: 0
: 2242:A 111 HIS H :A 112 PRO 1HD : -0.429: 0
: 2242:A 2 ALA 3HB :A 6 PRO HA : -0.623: 0
: 2242:A 3 ASN O :A 4 ASP 1HB : -0.557: 0
: 2242:A 116 LEU 3HD2 :A 116 LEU C : -0.541: 0
: 2242:A 131 GLU 2HG :A 134 GLN 2HG : -0.534: 0
: 2242:A 43 SER HA :A 93 PRO 2HB : -0.495: 0
: 2242:A 49 PRO O :A 50 GLU 1HB : -0.485: 0
: 2242:A 57 MET 1HB :A 56 VAL O : -0.479: 0
: 2242:A 113 TRP O :A 114 ALA 3HB : -0.467: 0
: 2242:A 107 LEU 3HD1 :A 120 MET SD : -0.464: 0
: 2242:A 126 THR HB :A 125 ASP O : -0.461: 0
: 2242:A 27 VAL HB :A 23 GLU O : -0.458: 0
: 2242:A 39 ILE 1HG1 :A 73 ALA 3HB : -0.441: 0
: 2242:A 77 LEU H :A 76 ASP CG : -0.431: 0
: 2242:A 7 PHE O :A 8 SER 2HB : -0.414: 0
: 2242:A 31 ILE 3HD1 :A 98 PHE CE2 : -0.411: 0
#sum2 ::8.03 clashscore : 8.03 clashscore B<40
#summary::2242 atoms:2242 atoms B<40:251340 potential dots:15710.0 A^2:18 bumps:18 bumps B<40:702 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 2242:A 116 LEU 3HD2 :A 116 LEU C : -0.671: 0
: 2242:A 116 LEU C :A 116 LEU CD2 : -0.463: 0
: 2242:A 120 MET SD :A 61 LEU CD2 : -0.405: 0
: 2242:A 116 LEU 1HD2 :A 61 LEU 2HD2 : -0.402: 0
: 2242:A 107 LEU O :A 108 SER 1HB : -0.551: 0
: 2242:A 108 SER CB :A 107 LEU O : -0.482: 0
: 2242:A 2 ALA 2HB :A 1 MET O : -0.495: 0
: 2242:A 113 TRP O :A 114 ALA 3HB : -0.468: 0
: 2242:A 138 HIS O :A 139 HIS 2HB : -0.454: 0
: 2242:A 93 PRO O :A 109 GLY N : -0.434: 0
: 2242:A 93 PRO 1HG :A 50 GLU 1HB : -0.425: 0
: 2242:A 93 PRO 2HG :A 45 PRO 2HD : -0.414: 0
: 2242:A 23 GLU O :A 27 VAL HB : -0.418: 0
#sum2 ::5.80 clashscore : 5.80 clashscore B<40
#summary::2242 atoms:2242 atoms B<40:251079 potential dots:15690.0 A^2:13 bumps:13 bumps B<40:767.7 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 2242:A 116 LEU 3HD2 :A 116 LEU O : -0.796: 0
: 2242:A 116 LEU 3HD2 :A 116 LEU C : -0.641: 0
: 2242:A 116 LEU C :A 116 LEU CD2 : -0.597: 0
: 2242:A 107 LEU 1HD2 :A 116 LEU 1HD2 : -0.418: 0
: 2242:A 7 PHE H :A 5 THR 2HG2 : -0.541: 0
: 2242:A 43 SER 2HB :A 42 SER O : -0.514: 0
: 2242:A 42 SER O :A 43 SER CB : -0.422: 0
: 2242:A 48 THR O :A 48 THR 2HG2 : -0.475: 0
: 2242:A 48 THR N :A 49 PRO CD : -0.405: 0
: 2242:A 8 SER 2HB :A 11 TRP 2HB : -0.442: 0
: 2242:A 34 VAL HB :A 71 GLN 2HG : -0.436: 0
: 2242:A 133 VAL O :A 134 GLN 2HB : -0.419: 0
: 2242:A 39 ILE 1HG1 :A 73 ALA 3HB : -0.417: 0
: 2242:A 70 TRP CD2 :A 62 LEU 2HD2 : -0.414: 0
: 2242:A 126 THR HB :A 125 ASP O : -0.403: 0
#sum2 ::6.69 clashscore : 6.69 clashscore B<40
#summary::2242 atoms:2242 atoms B<40:251083 potential dots:15690.0 A^2:15 bumps:15 bumps B<40:761.7 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 2242:A 116 LEU 3HD2 :A 116 LEU C : -0.713: 0
: 2242:A 116 LEU 3HD2 :A 116 LEU O : -0.512: 0
: 2242:A 116 LEU C :A 116 LEU CD2 : -0.502: 0
: 2242:A 107 LEU 1HD2 :A 116 LEU HG : -0.413: 0
: 2242:A 3 ASN 1HB :A 2 ALA O : -0.526: 0
: 2242:A 126 THR HB :A 127 PRO 1HD : -0.479: 0
: 2242:A 125 ASP O :A 126 THR OG1 : -0.473: 0
: 2242:A 70 TRP CZ2 :A 68 PHE CD1 : -0.439: 0
: 2242:A 55 PRO 1HB :A 40 LEU 3HD1 : -0.429: 0
: 2242:A 75 ALA 1HB :A 80 SER HA : -0.424: 0
: 2242:A 6 PRO 1HB :A 9 ALA 3HB : -0.409: 0
: 2242:A 4 ASP O :A 5 THR C : -0.401: 0
: 2242:A 19 TRP CD1 :A 72 VAL HB : -0.400: 0
#sum2 ::5.80 clashscore : 5.80 clashscore B<40
#summary::2242 atoms:2242 atoms B<40:250905 potential dots:15680.0 A^2:13 bumps:13 bumps B<40:769 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 2242:A 51 VAL HB :A 50 GLU O : -0.568: 0
: 2242:A 50 GLU O :A 51 VAL CB : -0.453: 0
: 2242:A 50 GLU H :A 48 THR 2HG2 : -0.406: 0
: 2242:A 129 ALA O :A 130 GLN 2HB : -0.516: 0
: 2242:A 129 ALA O :A 130 GLN CB : -0.460: 0
: 2242:A 12 GLN 2HE2 :A 5 THR H : -0.515: 0
: 2242:A 39 ILE 1HG1 :A 73 ALA 3HB : -0.486: 0
: 2242:A 27 VAL 3HG2 :A 39 ILE 3HD1 : -0.443: 0
: 2242:A 27 VAL HB :A 23 GLU O : -0.425: 0
: 2242:A 107 LEU 3HD1 :A 107 LEU C : -0.452: 0
: 2242:A 95 THR HB :A 107 LEU 2HB : -0.405: 0
: 2242:A 1 MET 2HG :A 4 ASP CA : -0.451: 0
: 2242:A 93 PRO 1HD :A 92 PHE 1HB : -0.425: 0
: 2242:A 31 ILE 3HD1 :A 98 PHE CE2 : -0.411: 0
: 2242:A 77 LEU HA :A 42 SER CB : -0.402: 0
#sum2 ::6.69 clashscore : 6.69 clashscore B<40
#summary::2242 atoms:2242 atoms B<40:250816 potential dots:15680.0 A^2:15 bumps:15 bumps B<40:697.2 score
Output from PDB validation software
Summary from PDB validation
May. 11, 02:03:02 2013
[ Text modified to reflect that this was run under PSVS - Aneerban Bhattacharya: Dec 2005 ]
The following checks were made on :
-----------------------------------------
CLOSE CONTACTS
==> Distances smaller than 2.2 Angstroms are considered as close contacts
for heavy atoms, 1.6 Angstroms for hydrogens.
Chain Atom Res Seq Chain Atom Res Seq Mol_ID Distance
-------------------------------------------------------------------------
A H THR 5 - A 2HE2 GLN 12 20 Dist = 1.54
A O LEU 116 - A H MET 120 20 Dist = 1.58
DISTANCES AND ANGLES
We have checked your intra and intermolecular distances and angles with the
procedures currently in place at PDB:
==> Bond and angle checks are performed by first computing the average rms
error for all bonds and angles relative to standard values for nucleotide
units [L. Clowney et al., Geometric Parameters in Nucleic Acids: Nitrogenous
Bases, J.Am.Chem.Soc. 1996, 118, 509-518; A. Gelbin et al., Geometric
Parameters in Nucleic Acids: Sugar and Phosphate Constituents, J.Am.Chem.Soc.
1996, 118, 519-529] and amino acid units [R.A. Engh and R. Huber, Accurate
Bond and Angle Parameters for X-ray protein structure refinement, Acta
Crystallogr. 1991, A47, 392-400]. Any bond or angle which deviates from the
dictionary values by more than six times this computed rms error is
identified as an outlier.
*** Covalent Bond Lengths:
The RMS deviation for covalent bonds relative to the standard
dictionary is 0.010 Angstroms
The following table contains a list of the covalent bonds
greater than 6.0*RMSD.
Deviation Residue Chain Sequence Model AT1 - AT2 Bond Dictionary
Name ID Number Distance Value
------------------------------------------------------------------------
0.074 PRO A 112 1 CD - N 1.547 1.473
0.063 PRO A 66 5 CD - N 1.536 1.473
0.064 PRO A 93 5 CD - N 1.537 1.473
0.094 PRO A 6 8 CD - N 1.567 1.473
0.065 PRO A 66 8 CD - N 1.538 1.473
0.096 PRO A 49 9 CD - N 1.569 1.473
0.064 PRO A 45 14 CD - N 1.537 1.473
0.083 PRO A 112 14 CD - N 1.556 1.473
0.100 PRO A 49 15 CD - N 1.573 1.473
*** Covalent Angle Values:
The RMS deviation for covalent angles relative to the standard
dictionary is 0.7 degrees.
The following table contains a list of the covalent bond angles
greater than 6.0*RMSD.
Deviation Residue Chain Sequence Model AT1 - AT2 - AT3 Bond Dictionary
Name ID Number Angle Value
--------------------------------------------------------------------------------
4.4 ALA A 114 4 N - CA - C 115.6 111.2
-5.0 PRO A 49 9 CA - N - CD 107.0 112.0
TORSION ANGLES
The torsion angle distributions have been checked. The postscript file of the
conformation rings showing the torsion angle distributions will be sent in a
separate E-mail message.
CHIRALITY
The chirality has been checked. O1P, O2P, and hydrogen atoms which do not
follow the convention defined in the IUBMB (Liebecq, C. Compendium of
Biochemical Nomenclature and Related Documents, 2nd ed.; Portland Press:
London and Chapel Hill, 1992) and IUPAC nomenclature (J.L. Markley, A. Bax,
Y. Arata, C.W. Hilbers, R. Kaptein, B.D. Sykes, P.E. Wright and K. Wüthrich,
Recommendations for the Presentation of NMR Structures of Proteins and
Nucleic Acids, Pure & Appl. Chem., Vol. 70, pp. 117-142, 1998) have been
standardized. Any other stereochemical violations are listed below.
E/Z NOMENCLATURE
E/Z nomenclature of hydrogens and/or nitrogens on Arg, Asn or Gln residues needs
to be corrected to conform with the standard for E/Z orientation presented in
[J.L. Markley, et al., Recommendations for the Presentation of NMR Structures of
Proteins and Nucleic Acids, Pure & Appl. Chem., 1998, 70, 117-142].
Model Chain Residue Residue Atom Name Original
Name Number Atom Name
----- ----- ------- ------- -------- ---------
1 A ASN 3 1HD2
1 A ASN 3 2HD2
1 A GLN 12 1HE2
1 A GLN 12 2HE2
1 A GLN 20 1HE2
1 A GLN 20 2HE2
1 A ASN 54 1HD2
1 A ASN 54 2HD2
1 A GLN 67 1HE2
1 A GLN 67 2HE2
1 A GLN 71 1HE2
1 A GLN 71 2HE2
1 A GLN 79 1HE2
1 A GLN 79 2HE2
1 A ASN 88 1HD2
1 A ASN 88 2HD2
1 A GLN 130 1HE2
1 A GLN 130 2HE2
1 A GLN 134 1HE2
1 A GLN 134 2HE2
2 A ASN 3 1HD2
2 A ASN 3 2HD2
2 A GLN 12 1HE2
2 A GLN 12 2HE2
2 A GLN 20 1HE2
2 A GLN 20 2HE2
2 A ASN 54 1HD2
2 A ASN 54 2HD2
2 A GLN 67 1HE2
2 A GLN 67 2HE2
2 A GLN 71 1HE2
2 A GLN 71 2HE2
2 A GLN 79 1HE2
2 A GLN 79 2HE2
2 A ASN 88 1HD2
2 A ASN 88 2HD2
2 A GLN 130 1HE2
2 A GLN 130 2HE2
2 A GLN 134 1HE2
2 A GLN 134 2HE2
3 A ASN 3 1HD2
3 A ASN 3 2HD2
3 A GLN 12 1HE2
3 A GLN 12 2HE2
3 A GLN 20 1HE2
3 A GLN 20 2HE2
3 A ASN 54 1HD2
3 A ASN 54 2HD2
3 A GLN 67 1HE2
3 A GLN 67 2HE2
3 A GLN 71 1HE2
3 A GLN 71 2HE2
3 A GLN 79 1HE2
3 A GLN 79 2HE2
3 A ASN 88 1HD2
3 A ASN 88 2HD2
3 A GLN 130 1HE2
3 A GLN 130 2HE2
3 A GLN 134 1HE2
3 A GLN 134 2HE2
4 A ASN 3 1HD2
4 A ASN 3 2HD2
4 A GLN 12 1HE2
4 A GLN 12 2HE2
4 A GLN 20 1HE2
4 A GLN 20 2HE2
4 A ASN 54 1HD2
4 A ASN 54 2HD2
4 A GLN 67 1HE2
4 A GLN 67 2HE2
4 A GLN 71 1HE2
4 A GLN 71 2HE2
4 A GLN 79 1HE2
4 A GLN 79 2HE2
4 A ASN 88 1HD2
4 A ASN 88 2HD2
4 A GLN 130 1HE2
4 A GLN 130 2HE2
4 A GLN 134 1HE2
4 A GLN 134 2HE2
5 A ASN 3 1HD2
5 A ASN 3 2HD2
5 A GLN 12 1HE2
5 A GLN 12 2HE2
5 A GLN 20 1HE2
5 A GLN 20 2HE2
5 A ASN 54 1HD2
5 A ASN 54 2HD2
5 A GLN 67 1HE2
5 A GLN 67 2HE2
5 A GLN 71 1HE2
5 A GLN 71 2HE2
5 A GLN 79 1HE2
5 A GLN 79 2HE2
5 A ASN 88 1HD2
5 A ASN 88 2HD2
5 A GLN 130 1HE2
5 A GLN 130 2HE2
5 A GLN 134 1HE2
5 A GLN 134 2HE2
6 A ASN 3 1HD2
6 A ASN 3 2HD2
6 A GLN 12 1HE2
6 A GLN 12 2HE2
6 A GLN 20 1HE2
6 A GLN 20 2HE2
6 A ASN 54 1HD2
6 A ASN 54 2HD2
6 A GLN 67 1HE2
6 A GLN 67 2HE2
6 A GLN 71 1HE2
6 A GLN 71 2HE2
6 A GLN 79 1HE2
6 A GLN 79 2HE2
6 A ASN 88 1HD2
6 A ASN 88 2HD2
6 A GLN 130 1HE2
6 A GLN 130 2HE2
6 A GLN 134 1HE2
6 A GLN 134 2HE2
7 A ASN 3 1HD2
7 A ASN 3 2HD2
7 A GLN 12 1HE2
7 A GLN 12 2HE2
7 A GLN 20 1HE2
7 A GLN 20 2HE2
7 A ASN 54 1HD2
7 A ASN 54 2HD2
7 A GLN 67 1HE2
7 A GLN 67 2HE2
7 A GLN 71 1HE2
7 A GLN 71 2HE2
7 A GLN 79 1HE2
7 A GLN 79 2HE2
7 A ASN 88 1HD2
7 A ASN 88 2HD2
7 A GLN 130 1HE2
7 A GLN 130 2HE2
7 A GLN 134 1HE2
7 A GLN 134 2HE2
8 A ASN 3 1HD2
8 A ASN 3 2HD2
8 A GLN 12 1HE2
8 A GLN 12 2HE2
8 A GLN 20 1HE2
8 A GLN 20 2HE2
8 A ASN 54 1HD2
8 A ASN 54 2HD2
8 A GLN 67 1HE2
8 A GLN 67 2HE2
8 A GLN 71 1HE2
8 A GLN 71 2HE2
8 A GLN 79 1HE2
8 A GLN 79 2HE2
8 A ASN 88 1HD2
8 A ASN 88 2HD2
8 A GLN 130 1HE2
8 A GLN 130 2HE2
8 A GLN 134 1HE2
8 A GLN 134 2HE2
9 A ASN 3 1HD2
9 A ASN 3 2HD2
9 A GLN 12 1HE2
9 A GLN 12 2HE2
9 A GLN 20 1HE2
9 A GLN 20 2HE2
9 A ASN 54 1HD2
9 A ASN 54 2HD2
9 A GLN 67 1HE2
9 A GLN 67 2HE2
9 A GLN 71 1HE2
9 A GLN 71 2HE2
9 A GLN 79 1HE2
9 A GLN 79 2HE2
9 A ASN 88 1HD2
9 A ASN 88 2HD2
9 A GLN 130 1HE2
9 A GLN 130 2HE2
9 A GLN 134 1HE2
9 A GLN 134 2HE2
10 A ASN 3 1HD2
10 A ASN 3 2HD2
10 A GLN 12 1HE2
10 A GLN 12 2HE2
10 A GLN 20 1HE2
10 A GLN 20 2HE2
10 A ASN 54 1HD2
10 A ASN 54 2HD2
10 A GLN 67 1HE2
10 A GLN 67 2HE2
10 A GLN 71 1HE2
10 A GLN 71 2HE2
10 A GLN 79 1HE2
10 A GLN 79 2HE2
10 A ASN 88 1HD2
10 A ASN 88 2HD2
10 A GLN 130 1HE2
10 A GLN 130 2HE2
10 A GLN 134 1HE2
10 A GLN 134 2HE2
11 A ASN 3 1HD2
11 A ASN 3 2HD2
11 A GLN 12 1HE2
11 A GLN 12 2HE2
11 A GLN 20 1HE2
11 A GLN 20 2HE2
11 A ASN 54 1HD2
11 A ASN 54 2HD2
11 A GLN 67 1HE2
11 A GLN 67 2HE2
11 A GLN 71 1HE2
11 A GLN 71 2HE2
11 A GLN 79 1HE2
11 A GLN 79 2HE2
11 A ASN 88 1HD2
11 A ASN 88 2HD2
11 A GLN 130 1HE2
11 A GLN 130 2HE2
11 A GLN 134 1HE2
11 A GLN 134 2HE2
12 A ASN 3 1HD2
12 A ASN 3 2HD2
12 A GLN 12 1HE2
12 A GLN 12 2HE2
12 A GLN 20 1HE2
12 A GLN 20 2HE2
12 A ASN 54 1HD2
12 A ASN 54 2HD2
12 A GLN 67 1HE2
12 A GLN 67 2HE2
12 A GLN 71 1HE2
12 A GLN 71 2HE2
12 A GLN 79 1HE2
12 A GLN 79 2HE2
12 A ASN 88 1HD2
12 A ASN 88 2HD2
12 A GLN 130 1HE2
12 A GLN 130 2HE2
12 A GLN 134 1HE2
12 A GLN 134 2HE2
13 A ASN 3 1HD2
13 A ASN 3 2HD2
13 A GLN 12 1HE2
13 A GLN 12 2HE2
13 A GLN 20 1HE2
13 A GLN 20 2HE2
13 A ASN 54 1HD2
13 A ASN 54 2HD2
13 A GLN 67 1HE2
13 A GLN 67 2HE2
13 A GLN 71 1HE2
13 A GLN 71 2HE2
13 A GLN 79 1HE2
13 A GLN 79 2HE2
13 A ASN 88 1HD2
13 A ASN 88 2HD2
13 A GLN 130 1HE2
13 A GLN 130 2HE2
13 A GLN 134 1HE2
13 A GLN 134 2HE2
14 A ASN 3 1HD2
14 A ASN 3 2HD2
14 A GLN 12 1HE2
14 A GLN 12 2HE2
14 A GLN 20 1HE2
14 A GLN 20 2HE2
14 A ASN 54 1HD2
14 A ASN 54 2HD2
14 A GLN 67 1HE2
14 A GLN 67 2HE2
14 A GLN 71 1HE2
14 A GLN 71 2HE2
14 A GLN 79 1HE2
14 A GLN 79 2HE2
14 A ASN 88 1HD2
14 A ASN 88 2HD2
14 A GLN 130 1HE2
14 A GLN 130 2HE2
14 A GLN 134 1HE2
14 A GLN 134 2HE2
15 A ASN 3 1HD2
15 A ASN 3 2HD2
15 A GLN 12 1HE2
15 A GLN 12 2HE2
15 A GLN 20 1HE2
15 A GLN 20 2HE2
15 A ASN 54 1HD2
15 A ASN 54 2HD2
15 A GLN 67 1HE2
15 A GLN 67 2HE2
15 A GLN 71 1HE2
15 A GLN 71 2HE2
15 A GLN 79 1HE2
15 A GLN 79 2HE2
15 A ASN 88 1HD2
15 A ASN 88 2HD2
15 A GLN 130 1HE2
15 A GLN 130 2HE2
15 A GLN 134 1HE2
15 A GLN 134 2HE2
16 A ASN 3 1HD2
16 A ASN 3 2HD2
16 A GLN 12 1HE2
16 A GLN 12 2HE2
16 A GLN 20 1HE2
16 A GLN 20 2HE2
16 A ASN 54 1HD2
16 A ASN 54 2HD2
16 A GLN 67 1HE2
16 A GLN 67 2HE2
16 A GLN 71 1HE2
16 A GLN 71 2HE2
16 A GLN 79 1HE2
16 A GLN 79 2HE2
16 A ASN 88 1HD2
16 A ASN 88 2HD2
16 A GLN 130 1HE2
16 A GLN 130 2HE2
16 A GLN 134 1HE2
16 A GLN 134 2HE2
17 A ASN 3 1HD2
17 A ASN 3 2HD2
17 A GLN 12 1HE2
17 A GLN 12 2HE2
17 A GLN 20 1HE2
17 A GLN 20 2HE2
17 A ASN 54 1HD2
17 A ASN 54 2HD2
17 A GLN 67 1HE2
17 A GLN 67 2HE2
17 A GLN 71 1HE2
17 A GLN 71 2HE2
17 A GLN 79 1HE2
17 A GLN 79 2HE2
17 A ASN 88 1HD2
17 A ASN 88 2HD2
17 A GLN 130 1HE2
17 A GLN 130 2HE2
17 A GLN 134 1HE2
17 A GLN 134 2HE2
18 A ASN 3 1HD2
18 A ASN 3 2HD2
18 A GLN 12 1HE2
18 A GLN 12 2HE2
18 A GLN 20 1HE2
18 A GLN 20 2HE2
18 A ASN 54 1HD2
18 A ASN 54 2HD2
18 A GLN 67 1HE2
18 A GLN 67 2HE2
18 A GLN 71 1HE2
18 A GLN 71 2HE2
18 A GLN 79 1HE2
18 A GLN 79 2HE2
18 A ASN 88 1HD2
18 A ASN 88 2HD2
18 A GLN 130 1HE2
18 A GLN 130 2HE2
18 A GLN 134 1HE2
18 A GLN 134 2HE2
19 A ASN 3 1HD2
19 A ASN 3 2HD2
19 A GLN 12 1HE2
19 A GLN 12 2HE2
19 A GLN 20 1HE2
19 A GLN 20 2HE2
19 A ASN 54 1HD2
19 A ASN 54 2HD2
19 A GLN 67 1HE2
19 A GLN 67 2HE2
19 A GLN 71 1HE2
19 A GLN 71 2HE2
19 A GLN 79 1HE2
19 A GLN 79 2HE2
19 A ASN 88 1HD2
19 A ASN 88 2HD2
19 A GLN 130 1HE2
19 A GLN 130 2HE2
19 A GLN 134 1HE2
19 A GLN 134 2HE2
20 A ASN 3 1HD2
20 A ASN 3 2HD2
20 A GLN 12 1HE2
20 A GLN 12 2HE2
20 A GLN 20 1HE2
20 A GLN 20 2HE2
20 A ASN 54 1HD2
20 A ASN 54 2HD2
20 A GLN 67 1HE2
20 A GLN 67 2HE2
20 A GLN 71 1HE2
20 A GLN 71 2HE2
20 A GLN 79 1HE2
20 A GLN 79 2HE2
20 A ASN 88 1HD2
20 A ASN 88 2HD2
20 A GLN 130 1HE2
20 A GLN 130 2HE2
20 A GLN 134 1HE2
20 A GLN 134 2HE2
OTHER IMPORTANT ISSUES
==> The following residues have missing atoms:
RES MOD#C SEQ ATOMS
ASP( 1 A 4) HD2
GLU( 1 A 23) HE2
ASP( 1 A 28) HD2
ASP( 1 A 29) HD2
ASP( 1 A 36) HD2
ASP( 1 A 44) HD2
GLU( 1 A 50) HE2
ASP( 1 A 53) HD2
GLU( 1 A 60) HE2
GLU( 1 A 64) HE2
ASP( 1 A 69) HD2
ASP( 1 A 76) HD2
GLU( 1 A 78) HE2
GLU( 1 A 81) HE2
ASP( 1 A 85) HD2
ASP( 1 A 100) HD2
HIS( 1 A 111) HD1
GLU( 1 A 115) HE2
ASP( 1 A 125) HD2
GLU( 1 A 131) HE2
GLU( 1 A 136) HE2
HIS( 1 A 137) HD1
HIS( 1 A 138) HE2
HIS( 1 A 139) HE2
HIS( 1 A 140) HD1
HIS( 1 A 141) HE2
HIS( 1 A 142) HE2
ASP( 2 A 4) HD2
GLU( 2 A 23) HE2
ASP( 2 A 28) HD2
ASP( 2 A 29) HD2
ASP( 2 A 36) HD2
ASP( 2 A 44) HD2
GLU( 2 A 50) HE2
ASP( 2 A 53) HD2
GLU( 2 A 60) HE2
GLU( 2 A 64) HE2
ASP( 2 A 69) HD2
ASP( 2 A 76) HD2
GLU( 2 A 78) HE2
GLU( 2 A 81) HE2
ASP( 2 A 85) HD2
ASP( 2 A 100) HD2
HIS( 2 A 111) HD1
GLU( 2 A 115) HE2
ASP( 2 A 125) HD2
GLU( 2 A 131) HE2
GLU( 2 A 136) HE2
HIS( 2 A 137) HD1
HIS( 2 A 138) HD1
HIS( 2 A 139) HE2
HIS( 2 A 140) HE2
HIS( 2 A 141) HD1
HIS( 2 A 142) HD1
ASP( 3 A 4) HD2
GLU( 3 A 23) HE2
ASP( 3 A 28) HD2
ASP( 3 A 29) HD2
ASP( 3 A 36) HD2
ASP( 3 A 44) HD2
GLU( 3 A 50) HE2
ASP( 3 A 53) HD2
GLU( 3 A 60) HE2
GLU( 3 A 64) HE2
ASP( 3 A 69) HD2
ASP( 3 A 76) HD2
GLU( 3 A 78) HE2
GLU( 3 A 81) HE2
ASP( 3 A 85) HD2
ASP( 3 A 100) HD2
HIS( 3 A 111) HD1
GLU( 3 A 115) HE2
ASP( 3 A 125) HD2
GLU( 3 A 131) HE2
GLU( 3 A 136) HE2
HIS( 3 A 137) HD1
HIS( 3 A 138) HE2
HIS( 3 A 139) HD1
HIS( 3 A 140) HE2
HIS( 3 A 141) HD1
HIS( 3 A 142) HD1
ASP( 4 A 4) HD2
GLU( 4 A 23) HE2
ASP( 4 A 28) HD2
ASP( 4 A 29) HD2
ASP( 4 A 36) HD2
ASP( 4 A 44) HD2
GLU( 4 A 50) HE2
ASP( 4 A 53) HD2
GLU( 4 A 60) HE2
GLU( 4 A 64) HE2
ASP( 4 A 69) HD2
ASP( 4 A 76) HD2
GLU( 4 A 78) HE2
GLU( 4 A 81) HE2
ASP( 4 A 85) HD2
ASP( 4 A 100) HD2
HIS( 4 A 111) HD1
GLU( 4 A 115) HE2
ASP( 4 A 125) HD2
GLU( 4 A 131) HE2
GLU( 4 A 136) HE2
HIS( 4 A 137) HD1
HIS( 4 A 138) HD1
HIS( 4 A 139) HE2
HIS( 4 A 140) HE2
HIS( 4 A 141) HD1
HIS( 4 A 142) HE2
ASP( 5 A 4) HD2
GLU( 5 A 23) HE2
ASP( 5 A 28) HD2
ASP( 5 A 29) HD2
ASP( 5 A 36) HD2
ASP( 5 A 44) HD2
GLU( 5 A 50) HE2
ASP( 5 A 53) HD2
GLU( 5 A 60) HE2
GLU( 5 A 64) HE2
ASP( 5 A 69) HD2
ASP( 5 A 76) HD2
GLU( 5 A 78) HE2
GLU( 5 A 81) HE2
ASP( 5 A 85) HD2
ASP( 5 A 100) HD2
HIS( 5 A 111) HD1
GLU( 5 A 115) HE2
ASP( 5 A 125) HD2
GLU( 5 A 131) HE2
GLU( 5 A 136) HE2
HIS( 5 A 137) HE2
HIS( 5 A 138) HE2
HIS( 5 A 139) HE2
HIS( 5 A 140) HE2
HIS( 5 A 141) HD1
HIS( 5 A 142) HD1
ASP( 6 A 4) HD2
GLU( 6 A 23) HE2
ASP( 6 A 28) HD2
ASP( 6 A 29) HD2
ASP( 6 A 36) HD2
ASP( 6 A 44) HD2
GLU( 6 A 50) HE2
ASP( 6 A 53) HD2
GLU( 6 A 60) HE2
GLU( 6 A 64) HE2
ASP( 6 A 69) HD2
ASP( 6 A 76) HD2
GLU( 6 A 78) HE2
GLU( 6 A 81) HE2
ASP( 6 A 85) HD2
ASP( 6 A 100) HD2
HIS( 6 A 111) HD1
GLU( 6 A 115) HE2
ASP( 6 A 125) HD2
GLU( 6 A 131) HE2
GLU( 6 A 136) HE2
HIS( 6 A 137) HE2
HIS( 6 A 138) HD1
HIS( 6 A 139) HE2
HIS( 6 A 140) HE2
HIS( 6 A 141) HD1
HIS( 6 A 142) HD1
ASP( 7 A 4) HD2
GLU( 7 A 23) HE2
ASP( 7 A 28) HD2
ASP( 7 A 29) HD2
ASP( 7 A 36) HD2
ASP( 7 A 44) HD2
GLU( 7 A 50) HE2
ASP( 7 A 53) HD2
GLU( 7 A 60) HE2
GLU( 7 A 64) HE2
ASP( 7 A 69) HD2
ASP( 7 A 76) HD2
GLU( 7 A 78) HE2
GLU( 7 A 81) HE2
ASP( 7 A 85) HD2
ASP( 7 A 100) HD2
HIS( 7 A 111) HD1
GLU( 7 A 115) HE2
ASP( 7 A 125) HD2
GLU( 7 A 131) HE2
GLU( 7 A 136) HE2
HIS( 7 A 137) HE2
HIS( 7 A 138) HE2
HIS( 7 A 139) HE2
HIS( 7 A 140) HE2
HIS( 7 A 141) HD1
HIS( 7 A 142) HD1
ASP( 8 A 4) HD2
GLU( 8 A 23) HE2
ASP( 8 A 28) HD2
ASP( 8 A 29) HD2
ASP( 8 A 36) HD2
ASP( 8 A 44) HD2
GLU( 8 A 50) HE2
ASP( 8 A 53) HD2
GLU( 8 A 60) HE2
GLU( 8 A 64) HE2
ASP( 8 A 69) HD2
ASP( 8 A 76) HD2
GLU( 8 A 78) HE2
GLU( 8 A 81) HE2
ASP( 8 A 85) HD2
ASP( 8 A 100) HD2
HIS( 8 A 111) HD1
GLU( 8 A 115) HE2
ASP( 8 A 125) HD2
GLU( 8 A 131) HE2
GLU( 8 A 136) HE2
HIS( 8 A 137) HD1
HIS( 8 A 138) HE2
HIS( 8 A 139) HE2
HIS( 8 A 140) HE2
HIS( 8 A 141) HD1
HIS( 8 A 142) HE2
ASP( 9 A 4) HD2
GLU( 9 A 23) HE2
ASP( 9 A 28) HD2
ASP( 9 A 29) HD2
ASP( 9 A 36) HD2
ASP( 9 A 44) HD2
GLU( 9 A 50) HE2
ASP( 9 A 53) HD2
GLU( 9 A 60) HE2
GLU( 9 A 64) HE2
ASP( 9 A 69) HD2
ASP( 9 A 76) HD2
GLU( 9 A 78) HE2
GLU( 9 A 81) HE2
ASP( 9 A 85) HD2
ASP( 9 A 100) HD2
HIS( 9 A 111) HD1
GLU( 9 A 115) HE2
ASP( 9 A 125) HD2
GLU( 9 A 131) HE2
GLU( 9 A 136) HE2
HIS( 9 A 137) HE2
HIS( 9 A 138) HE2
HIS( 9 A 139) HD1
HIS( 9 A 140) HD1
HIS( 9 A 141) HD1
HIS( 9 A 142) HD1
ASP( 10 A 4) HD2
GLU( 10 A 23) HE2
ASP( 10 A 28) HD2
ASP( 10 A 29) HD2
ASP( 10 A 36) HD2
ASP( 10 A 44) HD2
GLU( 10 A 50) HE2
ASP( 10 A 53) HD2
GLU( 10 A 60) HE2
GLU( 10 A 64) HE2
ASP( 10 A 69) HD2
ASP( 10 A 76) HD2
GLU( 10 A 78) HE2
GLU( 10 A 81) HE2
ASP( 10 A 85) HD2
ASP( 10 A 100) HD2
HIS( 10 A 111) HD1
GLU( 10 A 115) HE2
ASP( 10 A 125) HD2
GLU( 10 A 131) HE2
GLU( 10 A 136) HE2
HIS( 10 A 137) HD1
HIS( 10 A 138) HD1
HIS( 10 A 139) HE2
HIS( 10 A 140) HD1
HIS( 10 A 141) HE2
HIS( 10 A 142) HE2
ASP( 11 A 4) HD2
GLU( 11 A 23) HE2
ASP( 11 A 28) HD2
ASP( 11 A 29) HD2
ASP( 11 A 36) HD2
ASP( 11 A 44) HD2
GLU( 11 A 50) HE2
ASP( 11 A 53) HD2
GLU( 11 A 60) HE2
GLU( 11 A 64) HE2
ASP( 11 A 69) HD2
ASP( 11 A 76) HD2
GLU( 11 A 78) HE2
GLU( 11 A 81) HE2
ASP( 11 A 85) HD2
ASP( 11 A 100) HD2
HIS( 11 A 111) HD1
GLU( 11 A 115) HE2
ASP( 11 A 125) HD2
GLU( 11 A 131) HE2
GLU( 11 A 136) HE2
HIS( 11 A 137) HE2
HIS( 11 A 138) HD1
HIS( 11 A 139) HE2
HIS( 11 A 140) HE2
HIS( 11 A 141) HD1
HIS( 11 A 142) HD1
ASP( 12 A 4) HD2
GLU( 12 A 23) HE2
ASP( 12 A 28) HD2
ASP( 12 A 29) HD2
ASP( 12 A 36) HD2
ASP( 12 A 44) HD2
GLU( 12 A 50) HE2
ASP( 12 A 53) HD2
GLU( 12 A 60) HE2
GLU( 12 A 64) HE2
ASP( 12 A 69) HD2
ASP( 12 A 76) HD2
GLU( 12 A 78) HE2
GLU( 12 A 81) HE2
ASP( 12 A 85) HD2
ASP( 12 A 100) HD2
HIS( 12 A 111) HD1
GLU( 12 A 115) HE2
ASP( 12 A 125) HD2
GLU( 12 A 131) HE2
GLU( 12 A 136) HE2
HIS( 12 A 137) HE2
HIS( 12 A 138) HE2
HIS( 12 A 139) HE2
HIS( 12 A 140) HD1
HIS( 12 A 141) HE2
HIS( 12 A 142) HD1
ASP( 13 A 4) HD2
GLU( 13 A 23) HE2
ASP( 13 A 28) HD2
ASP( 13 A 29) HD2
ASP( 13 A 36) HD2
ASP( 13 A 44) HD2
GLU( 13 A 50) HE2
ASP( 13 A 53) HD2
GLU( 13 A 60) HE2
GLU( 13 A 64) HE2
ASP( 13 A 69) HD2
ASP( 13 A 76) HD2
GLU( 13 A 78) HE2
GLU( 13 A 81) HE2
ASP( 13 A 85) HD2
ASP( 13 A 100) HD2
HIS( 13 A 111) HD1
GLU( 13 A 115) HE2
ASP( 13 A 125) HD2
GLU( 13 A 131) HE2
GLU( 13 A 136) HE2
HIS( 13 A 137) HE2
HIS( 13 A 138) HE2
HIS( 13 A 139) HD1
HIS( 13 A 140) HE2
HIS( 13 A 141) HD1
HIS( 13 A 142) HD1
ASP( 14 A 4) HD2
GLU( 14 A 23) HE2
ASP( 14 A 28) HD2
ASP( 14 A 29) HD2
ASP( 14 A 36) HD2
ASP( 14 A 44) HD2
GLU( 14 A 50) HE2
ASP( 14 A 53) HD2
GLU( 14 A 60) HE2
GLU( 14 A 64) HE2
ASP( 14 A 69) HD2
ASP( 14 A 76) HD2
GLU( 14 A 78) HE2
GLU( 14 A 81) HE2
ASP( 14 A 85) HD2
ASP( 14 A 100) HD2
HIS( 14 A 111) HD1
GLU( 14 A 115) HE2
ASP( 14 A 125) HD2
GLU( 14 A 131) HE2
GLU( 14 A 136) HE2
HIS( 14 A 137) HD1
HIS( 14 A 138) HE2
HIS( 14 A 139) HD1
HIS( 14 A 140) HE2
HIS( 14 A 141) HD1
HIS( 14 A 142) HD1
ASP( 15 A 4) HD2
GLU( 15 A 23) HE2
ASP( 15 A 28) HD2
ASP( 15 A 29) HD2
ASP( 15 A 36) HD2
ASP( 15 A 44) HD2
GLU( 15 A 50) HE2
ASP( 15 A 53) HD2
GLU( 15 A 60) HE2
GLU( 15 A 64) HE2
ASP( 15 A 69) HD2
ASP( 15 A 76) HD2
GLU( 15 A 78) HE2
GLU( 15 A 81) HE2
ASP( 15 A 85) HD2
ASP( 15 A 100) HD2
HIS( 15 A 111) HD1
GLU( 15 A 115) HE2
ASP( 15 A 125) HD2
GLU( 15 A 131) HE2
GLU( 15 A 136) HE2
HIS( 15 A 137) HD1
HIS( 15 A 138) HD1
HIS( 15 A 139) HD1
HIS( 15 A 140) HE2
HIS( 15 A 141) HD1
HIS( 15 A 142) HE2
ASP( 16 A 4) HD2
GLU( 16 A 23) HE2
ASP( 16 A 28) HD2
ASP( 16 A 29) HD2
ASP( 16 A 36) HD2
ASP( 16 A 44) HD2
GLU( 16 A 50) HE2
ASP( 16 A 53) HD2
GLU( 16 A 60) HE2
GLU( 16 A 64) HE2
ASP( 16 A 69) HD2
ASP( 16 A 76) HD2
GLU( 16 A 78) HE2
GLU( 16 A 81) HE2
ASP( 16 A 85) HD2
ASP( 16 A 100) HD2
HIS( 16 A 111) HD1
GLU( 16 A 115) HE2
ASP( 16 A 125) HD2
GLU( 16 A 131) HE2
GLU( 16 A 136) HE2
HIS( 16 A 137) HD1
HIS( 16 A 138) HD1
HIS( 16 A 139) HE2
HIS( 16 A 140) HD1
HIS( 16 A 141) HE2
HIS( 16 A 142) HE2
ASP( 17 A 4) HD2
GLU( 17 A 23) HE2
ASP( 17 A 28) HD2
ASP( 17 A 29) HD2
ASP( 17 A 36) HD2
ASP( 17 A 44) HD2
GLU( 17 A 50) HE2
ASP( 17 A 53) HD2
GLU( 17 A 60) HE2
GLU( 17 A 64) HE2
ASP( 17 A 69) HD2
ASP( 17 A 76) HD2
GLU( 17 A 78) HE2
GLU( 17 A 81) HE2
ASP( 17 A 85) HD2
ASP( 17 A 100) HD2
HIS( 17 A 111) HD1
GLU( 17 A 115) HE2
ASP( 17 A 125) HD2
GLU( 17 A 131) HE2
GLU( 17 A 136) HE2
HIS( 17 A 137) HE2
HIS( 17 A 138) HE2
HIS( 17 A 139) HE2
HIS( 17 A 140) HD1
HIS( 17 A 141) HD1
HIS( 17 A 142) HE2
ASP( 18 A 4) HD2
GLU( 18 A 23) HE2
ASP( 18 A 28) HD2
ASP( 18 A 29) HD2
ASP( 18 A 36) HD2
ASP( 18 A 44) HD2
GLU( 18 A 50) HE2
ASP( 18 A 53) HD2
GLU( 18 A 60) HE2
GLU( 18 A 64) HE2
ASP( 18 A 69) HD2
ASP( 18 A 76) HD2
GLU( 18 A 78) HE2
GLU( 18 A 81) HE2
ASP( 18 A 85) HD2
ASP( 18 A 100) HD2
HIS( 18 A 111) HD1
GLU( 18 A 115) HE2
ASP( 18 A 125) HD2
GLU( 18 A 131) HE2
GLU( 18 A 136) HE2
HIS( 18 A 137) HE2
HIS( 18 A 138) HD1
HIS( 18 A 139) HE2
HIS( 18 A 140) HD1
HIS( 18 A 141) HD1
HIS( 18 A 142) HE2
ASP( 19 A 4) HD2
GLU( 19 A 23) HE2
ASP( 19 A 28) HD2
ASP( 19 A 29) HD2
ASP( 19 A 36) HD2
ASP( 19 A 44) HD2
GLU( 19 A 50) HE2
ASP( 19 A 53) HD2
GLU( 19 A 60) HE2
GLU( 19 A 64) HE2
ASP( 19 A 69) HD2
ASP( 19 A 76) HD2
GLU( 19 A 78) HE2
GLU( 19 A 81) HE2
ASP( 19 A 85) HD2
ASP( 19 A 100) HD2
HIS( 19 A 111) HD1
GLU( 19 A 115) HE2
ASP( 19 A 125) HD2
GLU( 19 A 131) HE2
GLU( 19 A 136) HE2
HIS( 19 A 137) HE2
HIS( 19 A 138) HE2
HIS( 19 A 139) HD1
HIS( 19 A 140) HD1
HIS( 19 A 141) HE2
HIS( 19 A 142) HE2
ASP( 20 A 4) HD2
GLU( 20 A 23) HE2
ASP( 20 A 28) HD2
ASP( 20 A 29) HD2
ASP( 20 A 36) HD2
ASP( 20 A 44) HD2
GLU( 20 A 50) HE2
ASP( 20 A 53) HD2
GLU( 20 A 60) HE2
GLU( 20 A 64) HE2
ASP( 20 A 69) HD2
ASP( 20 A 76) HD2
GLU( 20 A 78) HE2
GLU( 20 A 81) HE2
ASP( 20 A 85) HD2
ASP( 20 A 100) HD2
HIS( 20 A 111) HD1
GLU( 20 A 115) HE2
ASP( 20 A 125) HD2
GLU( 20 A 131) HE2
GLU( 20 A 136) HE2
HIS( 20 A 137) HE2
HIS( 20 A 138) HD1
HIS( 20 A 139) HE2
HIS( 20 A 140) HE2
HIS( 20 A 141) HE2
HIS( 20 A 142) HD1
==> The following residues have extra atoms:
RES MOD#C SEQ ATOMS
HIS( 1 A 142) O2
HIS( 2 A 142) O2
HIS( 3 A 142) O2
HIS( 4 A 142) O2
HIS( 5 A 142) O2
HIS( 6 A 142) O2
HIS( 7 A 142) O2
HIS( 8 A 142) O2
HIS( 9 A 142) O2
HIS( 10 A 142) O2
HIS( 11 A 142) O2
HIS( 12 A 142) O2
HIS( 13 A 142) O2
HIS( 14 A 142) O2
HIS( 15 A 142) O2
HIS( 16 A 142) O2
HIS( 17 A 142) O2
HIS( 18 A 142) O2
HIS( 19 A 142) O2
HIS( 20 A 142) O2
STR70_R3Cons_em_bcr3.pdb: Missing KEYWDS records
STR70_R3Cons_em_bcr3.pdb: Missing TITLE record