Detailed results of GMR137_R3Cons_em_bcr3 by PSVS
Output from PDBStat
Constraints analysis
table of NOE constraints
# -------------- SUMMARY OF RESTRAINTS ---------------
# TOTAL NUMBER OF NOE RESTRAINTS : 979
# INTRA-RESIDUE RESTRAINTS (I=J) : 144
# SEQUENTIAL RESTRAINTS (I-J)=1 : 359
# BACKBONE-BACKBONE : 93
# BACKBONE-SIDE CHAIN : 57
# SIDE CHAIN-SIDE CHAIN : 209
# MEDIUM RANGE RESTRAINTS 1<(I-J)<5 : 207
# BACKBONE-BACKBONE : 52
# BACKBONE-SIDE CHAIN : 33
# SIDE CHAIN-SIDE CHAIN : 122
# LONG RANGE RESTRAINTS (I-J)>=5 : 269
# TOTAL HYDROGEN BOND RESTRAINTS : 0
# LONG RANGE H-BOND RESTR. (I-J)>=5 : 0
# DISULFIDE RESTRAINTS : 0
# INTRA-CHAIN RESTRAINTS : 979
# INTER-CHAIN RESTRAINTS : 0
# AMBIGUOUS RESTRAINTS : 0
# -----------------------------------------------------
# -----------------------------------------------------
# -----------------------------------------------------
# RES # INTRA INTER seq med lng InterChain
MET 1 0 18.5 3.0 4.0 11.5 0.0
ASN 2 4 11.0 5.5 0.0 5.5 0.0
LEU 3 5 24.5 5.5 4.5 14.5 0.0
THR 4 2 14.0 4.5 4.0 5.5 0.0
VAL 5 0 9.5 3.5 2.5 3.5 0.0
ASN 6 3 13.0 3.5 3.0 6.5 0.0
GLY 7 0 5.0 2.0 2.0 1.0 0.0
LYS 8 3 13.0 7.0 6.0 0.0 0.0
PRO 9 0 9.0 8.5 0.0 0.5 0.0
SER 10 1 8.5 3.5 0.0 5.0 0.0
THR 11 2 10.0 5.5 1.0 3.5 0.0
VAL 12 1 15.0 7.5 1.0 6.5 0.0
ASP 13 2 7.5 6.0 1.5 0.0 0.0
GLY 14 0 3.0 3.0 0.0 0.0 0.0
ALA 15 0 6.5 2.5 3.5 0.5 0.0
GLU 16 0 4.0 4.0 0.0 0.0 0.0
SER 17 0 7.0 5.5 1.0 0.5 0.0
LEU 18 4 19.0 6.5 5.0 7.5 0.0
ASN 19 6 20.0 5.5 7.0 7.5 0.0
VAL 20 2 28.0 5.0 6.0 17.0 0.0
THR 21 2 16.5 6.0 6.5 4.0 0.0
GLU 22 4 16.0 5.5 10.5 0.0 0.0
LEU 23 5 17.0 4.0 6.0 7.0 0.0
LEU 24 5 19.5 6.0 7.0 6.5 0.0
SER 25 1 11.5 6.5 5.0 0.0 0.0
ALA 26 0 8.5 4.0 4.0 0.5 0.0
LEU 27 8 7.5 3.5 3.5 0.5 0.0
LYS 28 1 7.0 4.5 2.5 0.0 0.0
VAL 29 3 15.5 7.0 4.0 4.5 0.0
ALA 30 0 9.0 9.0 0.0 0.0 0.0
GLN 31 2 17.0 8.0 9.0 0.0 0.0
ALA 32 0 11.0 4.5 4.5 2.0 0.0
GLU 33 2 6.5 6.0 0.5 0.0 0.0
TYR 34 4 17.0 7.5 9.5 0.0 0.0
VAL 35 0 14.5 5.0 4.0 5.5 0.0
THR 36 1 10.5 6.0 0.0 4.5 0.0
VAL 37 2 13.5 5.5 3.0 5.0 0.0
GLU 38 2 18.0 4.5 5.0 8.5 0.0
LEU 39 5 13.5 8.0 3.0 2.5 0.0
ASN 40 4 14.0 7.0 1.0 6.0 0.0
GLY 41 0 5.5 2.0 3.0 0.5 0.0
GLU 42 4 9.5 4.0 5.5 0.0 0.0
VAL 43 3 15.0 6.5 0.5 8.0 0.0
LEU 44 2 19.0 5.0 1.5 12.5 0.0
GLU 45 3 12.5 5.0 7.5 0.0 0.0
ARG 46 3 8.5 6.0 2.5 0.0 0.0
GLU 47 3 10.0 6.0 4.0 0.0 0.0
ALA 48 0 14.5 6.0 8.5 0.0 0.0
PHE 49 4 31.5 5.5 6.0 20.0 0.0
ASP 50 1 8.5 5.0 1.0 2.5 0.0
ALA 51 0 7.0 4.5 2.5 0.0 0.0
THR 52 2 13.0 4.0 2.5 6.5 0.0
THR 53 2 10.5 5.0 0.0 5.5 0.0
VAL 54 2 17.0 6.5 2.0 8.5 0.0
LYS 55 4 11.0 8.0 1.5 1.5 0.0
ASP 56 2 16.0 7.0 0.5 8.5 0.0
GLY 57 0 7.5 4.0 0.0 3.5 0.0
ASP 58 0 13.5 4.0 3.5 6.0 0.0
ALA 59 0 13.0 3.5 0.0 9.5 0.0
VAL 60 2 9.0 3.0 3.0 3.0 0.0
GLU 61 0 10.5 4.5 2.0 4.0 0.0
PHE 62 4 19.0 5.5 3.0 10.5 0.0
LEU 63 4 13.0 7.5 3.5 2.0 0.0
TYR 64 4 6.5 6.5 0.0 0.0 0.0
PHE 65 2 9.0 4.5 1.5 3.0 0.0
MET 66 2 4.5 4.5 0.0 0.0 0.0
GLY 67 0 2.5 2.5 0.0 0.0 0.0
GLY 68 0 1.0 0.5 0.5 0.0 0.0
GLY 69 0 0.0 0.0 0.0 0.0 0.0
LYS 70 2 2.5 2.0 0.5 0.0 0.0
LEU 71 3 3.0 3.0 0.0 0.0 0.0
GLU 72 0 1.0 1.0 0.0 0.0 0.0
HIS 73 0 0.5 0.5 0.0 0.0 0.0
HIS 74 0 0.5 0.5 0.0 0.0 0.0
HIS 75 0 0.0 0.0 0.0 0.0 0.0
HIS 76 0 0.0 0.0 0.0 0.0 0.0
HIS 77 0 0.0 0.0 0.0 0.0 0.0
HIS 78 0 0.0 0.0 0.0 0.0 0.0
# TOTAL 144 835.0 359.0 207.0 269.0 0.0
# TOTAL NUMBER OF RESTRAINTS (CHECKING): 979.0
List of conformationally-resticting NOE constraints
assign ((resid 1 and name HA )) ( (resid 2 and name HN )) 2.90 1.10 0.29
assign ((resid 1 and name HA )) ( (resid 2 and name HB* )) 5.00 3.20 0.50
assign ((resid 1 and name HA )) ( (resid 56 and name HB2 )) 5.00 3.20 0.50
assign ((resid 1 and name HA )) ( (resid 56 and name HB1 )) 5.00 3.20 0.50
assign ((resid 1 and name HB2 )) ( (resid 2 and name HN )) 5.00 3.20 0.50
assign ((resid 1 and name HB1 )) ( (resid 2 and name HN )) 5.00 3.20 0.50
assign ((resid 1 and name HB2 )) ( (resid 3 and name HD1* )) 5.00 3.20 0.50
assign ((resid 1 and name HB2 )) ( (resid 3 and name HD2* )) 5.00 3.20 0.50
assign ((resid 1 and name HB1 )) ( (resid 3 and name HD1* )) 5.00 3.20 0.50
assign ((resid 1 and name HB1 )) ( (resid 3 and name HD2* )) 5.00 3.20 0.50
assign ((resid 1 and name HB* )) ( (resid 55 and name HA )) 5.00 3.20 0.50
assign ((resid 1 and name HB2 )) ( (resid 56 and name HN )) 5.00 3.20 0.50
assign ((resid 1 and name HB1 )) ( (resid 56 and name HN )) 5.00 3.20 0.50
assign ((resid 1 and name HB2 )) ( (resid 56 and name HA )) 5.00 3.20 0.50
assign ((resid 1 and name HB1 )) ( (resid 56 and name HA )) 5.00 3.20 0.50
assign ((resid 1 and name HB2 )) ( (resid 56 and name HB2 )) 5.00 3.20 0.50
assign ((resid 1 and name HB2 )) ( (resid 56 and name HB1 )) 5.00 3.20 0.50
assign ((resid 1 and name HB1 )) ( (resid 56 and name HB2 )) 5.00 3.20 0.50
assign ((resid 1 and name HB1 )) ( (resid 56 and name HB1 )) 5.00 3.20 0.50
assign ((resid 1 and name HB* )) ( (resid 57 and name HN )) 5.00 3.20 0.50
assign ((resid 1 and name HG2 )) ( (resid 2 and name HN )) 5.00 3.20 0.50
assign ((resid 1 and name HG1 )) ( (resid 2 and name HN )) 5.00 3.20 0.50
assign ((resid 1 and name HG2 )) ( (resid 3 and name HG )) 5.00 3.20 0.50
assign ((resid 1 and name HG1 )) ( (resid 3 and name HG )) 5.00 3.20 0.50
assign ((resid 1 and name HG* )) ( (resid 3 and name HD1* )) 5.00 3.20 0.50
assign ((resid 1 and name HG* )) ( (resid 3 and name HD2* )) 5.00 3.20 0.50
assign ((resid 1 and name HG2 )) ( (resid 12 and name HN )) 5.00 3.20 0.50
assign ((resid 1 and name HG1 )) ( (resid 12 and name HN )) 5.00 3.20 0.50
assign ((resid 1 and name HG* )) ( (resid 12 and name HB )) 5.00 3.20 0.50
assign ((resid 1 and name HG2 )) ( (resid 12 and name HG1* )) 5.00 3.20 0.50
assign ((resid 1 and name HG2 )) ( (resid 12 and name HG2* )) 5.00 3.20 0.50
assign ((resid 1 and name HG1 )) ( (resid 12 and name HG1* )) 5.00 3.20 0.50
assign ((resid 1 and name HG1 )) ( (resid 12 and name HG2* )) 5.00 3.20 0.50
assign ((resid 1 and name HG* )) ( (resid 15 and name HB* )) 5.00 3.20 0.50
assign ((resid 1 and name HG2 )) ( (resid 55 and name HA )) 5.00 3.20 0.50
assign ((resid 1 and name HG1 )) ( (resid 55 and name HA )) 5.00 3.20 0.50
assign ((resid 1 and name HG* )) ( (resid 57 and name HN )) 5.00 3.20 0.50
assign ((resid 2 and name HN )) ( (resid 2 and name HB* )) 3.50 1.70 0.35
assign ((resid 2 and name HN )) ( (resid 2 and name HD21 )) 5.00 3.20 0.50
assign ((resid 2 and name HN )) ( (resid 2 and name HD22 )) 5.00 3.20 0.50
assign ((resid 2 and name HN )) ( (resid 3 and name HN )) 5.00 3.20 0.50
assign ((resid 2 and name HN )) ( (resid 3 and name HD* )) 5.00 3.20 0.50
assign ((resid 2 and name HN )) ( (resid 56 and name HN )) 5.00 3.20 0.50
assign ((resid 2 and name HN )) ( (resid 56 and name HA )) 5.00 3.20 0.50
assign ((resid 2 and name HN )) ( (resid 56 and name HB2 )) 5.00 3.20 0.50
assign ((resid 2 and name HN )) ( (resid 56 and name HB1 )) 5.00 3.20 0.50
assign ((resid 2 and name HN )) ( (resid 57 and name HN )) 5.00 3.20 0.50
assign ((resid 2 and name HA )) ( (resid 2 and name HD2* )) 5.00 3.20 0.50
assign ((resid 2 and name HA )) ( (resid 3 and name HN )) 2.90 1.10 0.29
assign ((resid 2 and name HA )) ( (resid 3 and name HD* )) 5.00 3.20 0.50
assign ((resid 2 and name HA )) ( (resid 11 and name HA )) 3.50 1.70 0.35
assign ((resid 2 and name HA )) ( (resid 11 and name HG2* )) 5.00 3.20 0.50
assign ((resid 2 and name HA )) ( (resid 12 and name HN )) 5.00 3.20 0.50
assign ((resid 2 and name HB* )) ( (resid 3 and name HN )) 3.50 1.70 0.35
assign ((resid 2 and name HB* )) ( (resid 57 and name HN )) 5.00 3.20 0.50
assign ((resid 2 and name HD21 )) ( (resid 11 and name HG2* )) 5.00 3.20 0.50
assign ((resid 2 and name HD22 )) ( (resid 11 and name HG2* )) 5.00 3.20 0.50
assign ((resid 3 and name HN )) ( (resid 3 and name HG )) 5.00 3.20 0.50
assign ((resid 3 and name HN )) ( (resid 3 and name HD1* )) 5.00 3.20 0.50
assign ((resid 3 and name HN )) ( (resid 3 and name HD* )) 5.00 3.20 0.50
assign ((resid 3 and name HN )) ( (resid 10 and name HN )) 5.00 3.20 0.50
assign ((resid 3 and name HN )) ( (resid 10 and name HB* )) 5.00 3.20 0.50
assign ((resid 3 and name HN )) ( (resid 11 and name HA )) 5.00 3.20 0.50
assign ((resid 3 and name HN )) ( (resid 11 and name HG2* )) 5.00 3.20 0.50
assign ((resid 3 and name HN )) ( (resid 12 and name HN )) 5.00 3.20 0.50
assign ((resid 3 and name HA )) ( (resid 3 and name HD1* )) 5.00 3.20 0.50
assign ((resid 3 and name HA )) ( (resid 3 and name HD2* )) 5.00 3.20 0.50
assign ((resid 3 and name HA )) ( (resid 4 and name HN )) 3.50 1.70 0.35
assign ((resid 3 and name HA )) ( (resid 57 and name HN )) 5.00 3.20 0.50
assign ((resid 3 and name HA )) ( (resid 58 and name HN )) 5.00 3.20 0.50
assign ((resid 3 and name HB2 )) ( (resid 4 and name HN )) 5.00 3.20 0.50
assign ((resid 3 and name HB1 )) ( (resid 4 and name HN )) 5.00 3.20 0.50
assign ((resid 3 and name HB* )) ( (resid 5 and name HG* )) 5.00 3.20 0.50
assign ((resid 3 and name HB2 )) ( (resid 10 and name HB* )) 5.00 3.20 0.50
assign ((resid 3 and name HB1 )) ( (resid 10 and name HB* )) 5.00 3.20 0.50
assign ((resid 3 and name HB2 )) ( (resid 12 and name HG* )) 5.00 3.20 0.50
assign ((resid 3 and name HB1 )) ( (resid 12 and name HG* )) 5.00 3.20 0.50
assign ((resid 3 and name HB* )) ( (resid 57 and name HN )) 5.00 3.20 0.50
assign ((resid 3 and name HB2 )) ( (resid 58 and name HN )) 5.00 3.20 0.50
assign ((resid 3 and name HB1 )) ( (resid 58 and name HN )) 5.00 3.20 0.50
assign ((resid 3 and name HB* )) ( (resid 60 and name HN )) 3.50 1.70 0.35
assign ((resid 3 and name HB* )) ( (resid 60 and name HG1* )) 5.00 3.20 0.50
assign ((resid 3 and name HG )) ( (resid 4 and name HN )) 5.00 3.20 0.50
assign ((resid 3 and name HG )) ( (resid 12 and name HG1* )) 5.00 3.20 0.50
assign ((resid 3 and name HG )) ( (resid 12 and name HG2* )) 5.00 3.20 0.50
assign ((resid 3 and name HG )) ( (resid 58 and name HN )) 5.00 3.20 0.50
assign ((resid 3 and name HD1* )) ( (resid 4 and name HN )) 5.00 3.20 0.50
assign ((resid 3 and name HD* )) ( (resid 4 and name HN )) 5.00 3.20 0.50
assign ((resid 3 and name HD* )) ( (resid 11 and name HA )) 5.00 3.20 0.50
assign ((resid 3 and name HD* )) ( (resid 54 and name HG* )) 5.00 3.20 0.50
assign ((resid 3 and name HD* )) ( (resid 56 and name HN )) 5.00 3.20 0.50
assign ((resid 3 and name HD1* )) ( (resid 56 and name HA )) 5.00 3.20 0.50
assign ((resid 3 and name HD2* )) ( (resid 56 and name HA )) 5.00 3.20 0.50
assign ((resid 3 and name HD* )) ( (resid 57 and name HN )) 5.00 3.20 0.50
assign ((resid 3 and name HD1* )) ( (resid 58 and name HN )) 5.00 3.20 0.50
assign ((resid 3 and name HD2* )) ( (resid 58 and name HN )) 5.00 3.20 0.50
assign ((resid 3 and name HD* )) ( (resid 58 and name HB2 )) 5.00 3.20 0.50
assign ((resid 3 and name HD* )) ( (resid 58 and name HB1 )) 5.00 3.20 0.50
assign ((resid 4 and name HN )) ( (resid 4 and name HB )) 3.50 1.70 0.35
assign ((resid 4 and name HN )) ( (resid 4 and name HG2* )) 5.00 3.20 0.50
assign ((resid 4 and name HN )) ( (resid 58 and name HN )) 5.00 3.20 0.50
assign ((resid 4 and name HN )) ( (resid 59 and name HA )) 5.00 3.20 0.50
assign ((resid 4 and name HN )) ( (resid 60 and name HN )) 5.00 3.20 0.50
assign ((resid 4 and name HA )) ( (resid 5 and name HN )) 2.90 1.10 0.29
assign ((resid 4 and name HA )) ( (resid 10 and name HN )) 3.50 1.70 0.35
assign ((resid 4 and name HB )) ( (resid 5 and name HN )) 5.00 3.20 0.50
assign ((resid 4 and name HB )) ( (resid 7 and name HN )) 5.00 3.20 0.50
assign ((resid 4 and name HB )) ( (resid 8 and name HN )) 5.00 3.20 0.50
assign ((resid 4 and name HB )) ( (resid 59 and name HA )) 5.00 3.20 0.50
assign ((resid 4 and name HB )) ( (resid 59 and name HB* )) 5.00 3.20 0.50
assign ((resid 4 and name HB )) ( (resid 60 and name HN )) 5.00 3.20 0.50
assign ((resid 4 and name HG2* )) ( (resid 5 and name HN )) 5.00 3.20 0.50
assign ((resid 4 and name HG2* )) ( (resid 6 and name HN )) 5.00 3.20 0.50
assign ((resid 4 and name HG2* )) ( (resid 7 and name HN )) 5.00 3.20 0.50
assign ((resid 4 and name HG2* )) ( (resid 7 and name HA2 )) 5.00 3.20 0.50
assign ((resid 4 and name HG2* )) ( (resid 7 and name HA1 )) 5.00 3.20 0.50
assign ((resid 4 and name HG2* )) ( (resid 8 and name HN )) 5.00 3.20 0.50
assign ((resid 4 and name HG2* )) ( (resid 8 and name HA )) 5.00 3.20 0.50
assign ((resid 4 and name HG2* )) ( (resid 9 and name HA )) 5.00 3.20 0.50
assign ((resid 4 and name HG2* )) ( (resid 10 and name HN )) 5.00 3.20 0.50
assign ((resid 4 and name HG2* )) ( (resid 59 and name HA )) 5.00 3.20 0.50
assign ((resid 4 and name HG2* )) ( (resid 59 and name HB* )) 5.00 3.20 0.50
assign ((resid 5 and name HN )) ( (resid 6 and name HN )) 5.00 3.20 0.50
assign ((resid 5 and name HN )) ( (resid 8 and name HN )) 3.50 1.70 0.35
assign ((resid 5 and name HN )) ( (resid 8 and name HB2 )) 5.00 3.20 0.50
assign ((resid 5 and name HN )) ( (resid 8 and name HB1 )) 5.00 3.20 0.50
assign ((resid 5 and name HN )) ( (resid 10 and name HB* )) 5.00 3.20 0.50
assign ((resid 5 and name HA )) ( (resid 6 and name HN )) 3.50 1.70 0.35
assign ((resid 5 and name HA )) ( (resid 60 and name HN )) 5.00 3.20 0.50
assign ((resid 5 and name HA )) ( (resid 60 and name HG1* )) 5.00 3.20 0.50
assign ((resid 5 and name HA )) ( (resid 62 and name HN )) 5.00 3.20 0.50
assign ((resid 5 and name HB )) ( (resid 6 and name HN )) 5.00 3.20 0.50
assign ((resid 5 and name HB )) ( (resid 10 and name HB* )) 5.00 3.20 0.50
assign ((resid 5 and name HG* )) ( (resid 6 and name HN )) 5.00 3.20 0.50
assign ((resid 5 and name HG* )) ( (resid 8 and name HN )) 5.00 3.20 0.50
assign ((resid 5 and name HG* )) ( (resid 10 and name HN )) 5.00 3.20 0.50
assign ((resid 5 and name HG* )) ( (resid 10 and name HB* )) 5.00 3.20 0.50
assign ((resid 6 and name HN )) ( (resid 7 and name HN )) 5.00 3.20 0.50
assign ((resid 6 and name HN )) ( (resid 8 and name HN )) 5.00 3.20 0.50
assign ((resid 6 and name HN )) ( (resid 61 and name HA )) 5.00 3.20 0.50
assign ((resid 6 and name HN )) ( (resid 61 and name HG* )) 5.00 3.20 0.50
assign ((resid 6 and name HN )) ( (resid 62 and name HN )) 5.00 3.20 0.50
assign ((resid 6 and name HA )) ( (resid 6 and name HD2* )) 5.00 3.20 0.50
assign ((resid 6 and name HA )) ( (resid 7 and name HN )) 3.50 1.70 0.35
assign ((resid 6 and name HB2 )) ( (resid 6 and name HD22 )) 5.00 3.20 0.50
assign ((resid 6 and name HB1 )) ( (resid 6 and name HD22 )) 5.00 3.20 0.50
assign ((resid 6 and name HB* )) ( (resid 7 and name HN )) 5.00 3.20 0.50
assign ((resid 6 and name HB* )) ( (resid 8 and name HN )) 5.00 3.20 0.50
assign ((resid 6 and name HB* )) ( (resid 8 and name HG2 )) 5.00 3.20 0.50
assign ((resid 6 and name HB* )) ( (resid 8 and name HG1 )) 5.00 3.20 0.50
assign ((resid 6 and name HB* )) ( (resid 8 and name HD* )) 5.00 3.20 0.50
assign ((resid 6 and name HD21 )) ( (resid 62 and name HN )) 5.00 3.20 0.50
assign ((resid 6 and name HD22 )) ( (resid 62 and name HN )) 5.00 3.20 0.50
assign ((resid 6 and name HD21 )) ( (resid 62 and name HB2 )) 5.00 3.20 0.50
assign ((resid 6 and name HD21 )) ( (resid 62 and name HB1 )) 5.00 3.20 0.50
assign ((resid 6 and name HD22 )) ( (resid 62 and name HB2 )) 5.00 3.20 0.50
assign ((resid 6 and name HD22 )) ( (resid 62 and name HB1 )) 5.00 3.20 0.50
assign ((resid 6 and name HD21 )) ( (resid 62 and name HD* )) 5.00 3.20 0.50
assign ((resid 6 and name HD22 )) ( (resid 62 and name HD* )) 5.00 3.20 0.50
assign ((resid 6 and name HD21 )) ( (resid 63 and name HD* )) 5.00 3.20 0.50
assign ((resid 6 and name HD22 )) ( (resid 63 and name HD* )) 5.00 3.20 0.50
assign ((resid 7 and name HN )) ( (resid 8 and name HN )) 3.50 1.70 0.35
assign ((resid 7 and name HN )) ( (resid 61 and name HG2 )) 5.00 3.20 0.50
assign ((resid 7 and name HN )) ( (resid 61 and name HG1 )) 5.00 3.20 0.50
assign ((resid 8 and name HN )) ( (resid 8 and name HG2 )) 5.00 3.20 0.50
assign ((resid 8 and name HN )) ( (resid 8 and name HG1 )) 5.00 3.20 0.50
assign ((resid 8 and name HN )) ( (resid 9 and name HD2 )) 5.00 3.20 0.50
assign ((resid 8 and name HN )) ( (resid 9 and name HD1 )) 5.00 3.20 0.50
assign ((resid 8 and name HA )) ( (resid 8 and name HD* )) 5.00 3.20 0.50
assign ((resid 8 and name HA )) ( (resid 9 and name HG2 )) 5.00 3.20 0.50
assign ((resid 8 and name HA )) ( (resid 9 and name HG1 )) 5.00 3.20 0.50
assign ((resid 8 and name HB2 )) ( (resid 9 and name HD2 )) 5.00 3.20 0.50
assign ((resid 8 and name HB2 )) ( (resid 9 and name HD1 )) 5.00 3.20 0.50
assign ((resid 8 and name HB1 )) ( (resid 9 and name HD2 )) 5.00 3.20 0.50
assign ((resid 8 and name HB1 )) ( (resid 9 and name HD1 )) 5.00 3.20 0.50
assign ((resid 8 and name HG2 )) ( (resid 9 and name HD2 )) 5.00 3.20 0.50
assign ((resid 8 and name HG2 )) ( (resid 9 and name HD1 )) 5.00 3.20 0.50
assign ((resid 8 and name HG1 )) ( (resid 9 and name HD2 )) 5.00 3.20 0.50
assign ((resid 8 and name HG1 )) ( (resid 9 and name HD1 )) 5.00 3.20 0.50
assign ((resid 8 and name HD* )) ( (resid 9 and name HD* )) 5.00 3.20 0.50
assign ((resid 9 and name HA )) ( (resid 10 and name HN )) 2.90 1.10 0.29
assign ((resid 9 and name HA )) ( (resid 10 and name HB* )) 5.00 3.20 0.50
assign ((resid 9 and name HB2 )) ( (resid 10 and name HN )) 5.00 3.20 0.50
assign ((resid 9 and name HB1 )) ( (resid 10 and name HN )) 5.00 3.20 0.50
assign ((resid 10 and name HN )) ( (resid 10 and name HB* )) 3.50 1.70 0.35
assign ((resid 10 and name HA )) ( (resid 11 and name HN )) 3.50 1.70 0.35
assign ((resid 10 and name HA )) ( (resid 11 and name HB )) 5.00 3.20 0.50
assign ((resid 10 and name HB* )) ( (resid 11 and name HN )) 3.50 1.70 0.35
assign ((resid 11 and name HN )) ( (resid 11 and name HB )) 3.50 1.70 0.35
assign ((resid 11 and name HN )) ( (resid 11 and name HG2* )) 5.00 3.20 0.50
assign ((resid 11 and name HN )) ( (resid 12 and name HG1* )) 5.00 3.20 0.50
assign ((resid 11 and name HN )) ( (resid 12 and name HG2* )) 5.00 3.20 0.50
assign ((resid 11 and name HA )) ( (resid 12 and name HN )) 2.90 1.10 0.29
assign ((resid 11 and name HA )) ( (resid 12 and name HA )) 5.00 3.20 0.50
assign ((resid 11 and name HA )) ( (resid 12 and name HG* )) 5.00 3.20 0.50
assign ((resid 11 and name HB )) ( (resid 12 and name HN )) 5.00 3.20 0.50
assign ((resid 11 and name HG2* )) ( (resid 12 and name HN )) 5.00 3.20 0.50
assign ((resid 11 and name HG2* )) ( (resid 12 and name HA )) 5.00 3.20 0.50
assign ((resid 11 and name HG2* )) ( (resid 13 and name HN )) 5.00 3.20 0.50
assign ((resid 11 and name HG2* )) ( (resid 13 and name HA )) 5.00 3.20 0.50
assign ((resid 12 and name HN )) ( (resid 12 and name HG1* )) 5.00 3.20 0.50
assign ((resid 12 and name HN )) ( (resid 13 and name HN )) 5.00 3.20 0.50
assign ((resid 12 and name HA )) ( (resid 13 and name HN )) 2.90 1.10 0.29
assign ((resid 12 and name HA )) ( (resid 13 and name HB2 )) 5.00 3.20 0.50
assign ((resid 12 and name HA )) ( (resid 13 and name HB1 )) 5.00 3.20 0.50
assign ((resid 12 and name HB )) ( (resid 13 and name HN )) 5.00 3.20 0.50
assign ((resid 12 and name HG1* )) ( (resid 13 and name HN )) 5.00 3.20 0.50
assign ((resid 12 and name HG* )) ( (resid 13 and name HN )) 5.00 3.20 0.50
assign ((resid 12 and name HG1* )) ( (resid 15 and name HB* )) 5.00 3.20 0.50
assign ((resid 12 and name HG2* )) ( (resid 15 and name HB* )) 5.00 3.20 0.50
assign ((resid 13 and name HN )) ( (resid 13 and name HB2 )) 3.50 1.70 0.35
assign ((resid 13 and name HN )) ( (resid 13 and name HB1 )) 3.50 1.70 0.35
assign ((resid 13 and name HN )) ( (resid 14 and name HN )) 5.00 3.20 0.50
assign ((resid 13 and name HA )) ( (resid 14 and name HN )) 2.90 1.10 0.29
assign ((resid 13 and name HA )) ( (resid 14 and name HA* )) 5.00 3.20 0.50
assign ((resid 13 and name HA )) ( (resid 15 and name HN )) 5.00 3.20 0.50
assign ((resid 13 and name HB2 )) ( (resid 14 and name HN )) 5.00 3.20 0.50
assign ((resid 13 and name HB1 )) ( (resid 14 and name HN )) 5.00 3.20 0.50
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assign ((resid 47 and name HN )) ( (resid 48 and name HN )) 5.00 3.20 0.50
assign ((resid 47 and name HN )) ( (resid 48 and name HB* )) 5.00 3.20 0.50
assign ((resid 47 and name HN )) ( (resid 49 and name HN )) 5.00 3.20 0.50
assign ((resid 47 and name HA )) ( (resid 49 and name HN )) 5.00 3.20 0.50
assign ((resid 47 and name HB* )) ( (resid 48 and name HN )) 5.00 3.20 0.50
assign ((resid 47 and name HB* )) ( (resid 48 and name HB* )) 5.00 3.20 0.50
assign ((resid 47 and name HB* )) ( (resid 49 and name HN )) 5.00 3.20 0.50
assign ((resid 47 and name HG2 )) ( (resid 48 and name HN )) 5.00 3.20 0.50
assign ((resid 47 and name HG1 )) ( (resid 48 and name HN )) 5.00 3.20 0.50
assign ((resid 48 and name HN )) ( (resid 49 and name HN )) 2.90 1.10 0.29
assign ((resid 48 and name HN )) ( (resid 49 and name HD* )) 5.00 3.20 0.50
assign ((resid 48 and name HA )) ( (resid 50 and name HN )) 5.00 3.20 0.50
assign ((resid 48 and name HA )) ( (resid 51 and name HN )) 5.00 3.20 0.50
assign ((resid 48 and name HA )) ( (resid 51 and name HB* )) 5.00 3.20 0.50
assign ((resid 48 and name HB* )) ( (resid 49 and name HN )) 5.00 3.20 0.50
assign ((resid 48 and name HB* )) ( (resid 49 and name HA )) 5.00 3.20 0.50
assign ((resid 48 and name HB* )) ( (resid 49 and name HD* )) 5.00 3.20 0.50
assign ((resid 48 and name HB* )) ( (resid 49 and name HE* )) 5.00 3.20 0.50
assign ((resid 48 and name HB* )) ( (resid 51 and name HN )) 5.00 3.20 0.50
assign ((resid 49 and name HN )) ( (resid 49 and name HD* )) 5.00 3.20 0.50
assign ((resid 49 and name HN )) ( (resid 49 and name HE* )) 5.00 3.20 0.50
assign ((resid 49 and name HN )) ( (resid 50 and name HN )) 3.50 1.70 0.35
assign ((resid 49 and name HN )) ( (resid 50 and name HB* )) 5.00 3.20 0.50
assign ((resid 49 and name HN )) ( (resid 51 and name HN )) 5.00 3.20 0.50
assign ((resid 49 and name HA )) ( (resid 49 and name HD* )) 5.00 3.20 0.50
assign ((resid 49 and name HA )) ( (resid 49 and name HE* )) 5.00 3.20 0.50
assign ((resid 49 and name HA )) ( (resid 51 and name HN )) 5.00 3.20 0.50
assign ((resid 49 and name HA )) ( (resid 52 and name HN )) 5.00 3.20 0.50
assign ((resid 49 and name HA )) ( (resid 52 and name HB )) 5.00 3.20 0.50
assign ((resid 49 and name HA )) ( (resid 52 and name HG2* )) 5.00 3.20 0.50
assign ((resid 49 and name HB2 )) ( (resid 50 and name HN )) 5.00 3.20 0.50
assign ((resid 49 and name HB1 )) ( (resid 50 and name HN )) 5.00 3.20 0.50
assign ((resid 49 and name HD* )) ( (resid 50 and name HN )) 5.00 3.20 0.50
assign ((resid 50 and name HN )) ( (resid 50 and name HB* )) 3.50 1.70 0.35
assign ((resid 50 and name HN )) ( (resid 51 and name HN )) 3.50 1.70 0.35
assign ((resid 50 and name HN )) ( (resid 51 and name HB* )) 5.00 3.20 0.50
assign ((resid 50 and name HN )) ( (resid 52 and name HN )) 5.00 3.20 0.50
assign ((resid 50 and name HB* )) ( (resid 51 and name HN )) 3.50 1.70 0.35
assign ((resid 50 and name HB* )) ( (resid 51 and name HA )) 5.00 3.20 0.50
assign ((resid 50 and name HB* )) ( (resid 51 and name HB* )) 5.00 3.20 0.50
assign ((resid 51 and name HN )) ( (resid 52 and name HN )) 2.90 1.10 0.29
assign ((resid 51 and name HN )) ( (resid 52 and name HB )) 5.00 3.20 0.50
assign ((resid 51 and name HB* )) ( (resid 52 and name HN )) 5.00 3.20 0.50
assign ((resid 51 and name HB* )) ( (resid 52 and name HA )) 5.00 3.20 0.50
assign ((resid 52 and name HN )) ( (resid 52 and name HB )) 3.50 1.70 0.35
assign ((resid 52 and name HN )) ( (resid 52 and name HG2* )) 5.00 3.20 0.50
assign ((resid 52 and name HN )) ( (resid 53 and name HN )) 5.00 3.20 0.50
assign ((resid 52 and name HA )) ( (resid 53 and name HN )) 2.90 1.10 0.29
assign ((resid 52 and name HB )) ( (resid 53 and name HN )) 5.00 3.20 0.50
assign ((resid 52 and name HG2* )) ( (resid 53 and name HN )) 5.00 3.20 0.50
assign ((resid 52 and name HG2* )) ( (resid 54 and name HA )) 5.00 3.20 0.50
assign ((resid 53 and name HN )) ( (resid 53 and name HB )) 3.50 1.70 0.35
assign ((resid 53 and name HN )) ( (resid 53 and name HG2* )) 5.00 3.20 0.50
assign ((resid 53 and name HN )) ( (resid 54 and name HG* )) 5.00 3.20 0.50
assign ((resid 53 and name HA )) ( (resid 54 and name HN )) 2.90 1.10 0.29
assign ((resid 53 and name HA )) ( (resid 54 and name HB )) 5.00 3.20 0.50
assign ((resid 53 and name HA )) ( (resid 54 and name HG* )) 5.00 3.20 0.50
assign ((resid 53 and name HB )) ( (resid 54 and name HN )) 5.00 3.20 0.50
assign ((resid 53 and name HG2* )) ( (resid 54 and name HN )) 5.00 3.20 0.50
assign ((resid 54 and name HN )) ( (resid 54 and name HG1* )) 5.00 3.20 0.50
assign ((resid 54 and name HN )) ( (resid 54 and name HG2* )) 5.00 3.20 0.50
assign ((resid 54 and name HN )) ( (resid 55 and name HG* )) 5.00 3.20 0.50
assign ((resid 54 and name HA )) ( (resid 55 and name HN )) 2.90 1.10 0.29
assign ((resid 54 and name HA )) ( (resid 55 and name HG* )) 5.00 3.20 0.50
assign ((resid 54 and name HB )) ( (resid 55 and name HN )) 5.00 3.20 0.50
assign ((resid 54 and name HG1* )) ( (resid 55 and name HN )) 5.00 3.20 0.50
assign ((resid 54 and name HG* )) ( (resid 55 and name HN )) 5.00 3.20 0.50
assign ((resid 54 and name HG* )) ( (resid 55 and name HG* )) 5.00 3.20 0.50
assign ((resid 54 and name HG* )) ( (resid 58 and name HN )) 5.00 3.20 0.50
assign ((resid 54 and name HG* )) ( (resid 58 and name HB2 )) 5.00 3.20 0.50
assign ((resid 54 and name HG* )) ( (resid 58 and name HB1 )) 5.00 3.20 0.50
assign ((resid 55 and name HN )) ( (resid 55 and name HG2 )) 5.00 3.20 0.50
assign ((resid 55 and name HN )) ( (resid 55 and name HG1 )) 5.00 3.20 0.50
assign ((resid 55 and name HN )) ( (resid 56 and name HN )) 5.00 3.20 0.50
assign ((resid 55 and name HN )) ( (resid 58 and name HN )) 5.00 3.20 0.50
assign ((resid 55 and name HN )) ( (resid 58 and name HB2 )) 5.00 3.20 0.50
assign ((resid 55 and name HN )) ( (resid 58 and name HB1 )) 5.00 3.20 0.50
assign ((resid 55 and name HA )) ( (resid 56 and name HB2 )) 5.00 3.20 0.50
assign ((resid 55 and name HA )) ( (resid 56 and name HB1 )) 5.00 3.20 0.50
assign ((resid 55 and name HB2 )) ( (resid 56 and name HN )) 5.00 3.20 0.50
assign ((resid 55 and name HB1 )) ( (resid 56 and name HN )) 5.00 3.20 0.50
assign ((resid 55 and name HB2 )) ( (resid 56 and name HB* )) 5.00 3.20 0.50
assign ((resid 55 and name HB1 )) ( (resid 56 and name HB* )) 5.00 3.20 0.50
assign ((resid 55 and name HG2 )) ( (resid 55 and name HE* )) 5.00 3.20 0.50
assign ((resid 55 and name HG1 )) ( (resid 55 and name HE* )) 5.00 3.20 0.50
assign ((resid 55 and name HG2 )) ( (resid 56 and name HN )) 5.00 3.20 0.50
assign ((resid 55 and name HG1 )) ( (resid 56 and name HN )) 5.00 3.20 0.50
assign ((resid 56 and name HN )) ( (resid 56 and name HB2 )) 3.50 1.70 0.35
assign ((resid 56 and name HN )) ( (resid 56 and name HB1 )) 3.50 1.70 0.35
assign ((resid 56 and name HN )) ( (resid 57 and name HN )) 5.00 3.20 0.50
assign ((resid 56 and name HA )) ( (resid 57 and name HN )) 3.50 1.70 0.35
assign ((resid 56 and name HA )) ( (resid 57 and name HA* )) 5.00 3.20 0.50
assign ((resid 56 and name HA )) ( (resid 58 and name HN )) 5.00 3.20 0.50
assign ((resid 56 and name HB2 )) ( (resid 57 and name HN )) 5.00 3.20 0.50
assign ((resid 56 and name HB1 )) ( (resid 57 and name HN )) 5.00 3.20 0.50
assign ((resid 57 and name HN )) ( (resid 58 and name HN )) 5.00 3.20 0.50
assign ((resid 57 and name HN )) ( (resid 58 and name HB2 )) 5.00 3.20 0.50
assign ((resid 57 and name HN )) ( (resid 58 and name HB1 )) 5.00 3.20 0.50
assign ((resid 58 and name HN )) ( (resid 59 and name HN )) 5.00 3.20 0.50
assign ((resid 58 and name HA )) ( (resid 59 and name HN )) 2.90 1.10 0.29
assign ((resid 58 and name HA )) ( (resid 59 and name HB* )) 5.00 3.20 0.50
assign ((resid 58 and name HB2 )) ( (resid 59 and name HN )) 5.00 3.20 0.50
assign ((resid 58 and name HB1 )) ( (resid 59 and name HN )) 5.00 3.20 0.50
assign ((resid 59 and name HA )) ( (resid 60 and name HG1* )) 5.00 3.20 0.50
assign ((resid 59 and name HB* )) ( (resid 60 and name HN )) 5.00 3.20 0.50
assign ((resid 60 and name HN )) ( (resid 60 and name HG1* )) 5.00 3.20 0.50
assign ((resid 60 and name HN )) ( (resid 60 and name HG2* )) 5.00 3.20 0.50
assign ((resid 60 and name HA )) ( (resid 61 and name HA )) 5.00 3.20 0.50
assign ((resid 60 and name HB )) ( (resid 61 and name HN )) 5.00 3.20 0.50
assign ((resid 60 and name HG1* )) ( (resid 61 and name HN )) 5.00 3.20 0.50
assign ((resid 60 and name HG2* )) ( (resid 61 and name HN )) 5.00 3.20 0.50
assign ((resid 60 and name HG2* )) ( (resid 62 and name HA )) 5.00 3.20 0.50
assign ((resid 60 and name HG2* )) ( (resid 62 and name HB2 )) 5.00 3.20 0.50
assign ((resid 60 and name HG2* )) ( (resid 62 and name HB1 )) 5.00 3.20 0.50
assign ((resid 60 and name HG1* )) ( (resid 62 and name HD* )) 5.00 3.20 0.50
assign ((resid 60 and name HG2* )) ( (resid 62 and name HD* )) 5.00 3.20 0.50
assign ((resid 60 and name HG2* )) ( (resid 62 and name HE* )) 5.00 3.20 0.50
assign ((resid 61 and name HA )) ( (resid 62 and name HN )) 2.90 1.10 0.29
assign ((resid 61 and name HB2 )) ( (resid 62 and name HN )) 5.00 3.20 0.50
assign ((resid 61 and name HB1 )) ( (resid 62 and name HN )) 5.00 3.20 0.50
assign ((resid 61 and name HB* )) ( (resid 63 and name HD1* )) 5.00 3.20 0.50
assign ((resid 61 and name HB* )) ( (resid 63 and name HD2* )) 5.00 3.20 0.50
assign ((resid 61 and name HG2 )) ( (resid 62 and name HN )) 5.00 3.20 0.50
assign ((resid 61 and name HG1 )) ( (resid 62 and name HN )) 5.00 3.20 0.50
assign ((resid 61 and name HG2 )) ( (resid 63 and name HD* )) 5.00 3.20 0.50
assign ((resid 61 and name HG1 )) ( (resid 63 and name HD* )) 5.00 3.20 0.50
assign ((resid 62 and name HN )) ( (resid 62 and name HD* )) 5.00 3.20 0.50
assign ((resid 62 and name HA )) ( (resid 62 and name HD* )) 5.00 3.20 0.50
assign ((resid 62 and name HA )) ( (resid 62 and name HE* )) 5.00 3.20 0.50
assign ((resid 62 and name HA )) ( (resid 63 and name HN )) 3.50 1.70 0.35
assign ((resid 62 and name HA )) ( (resid 63 and name HG )) 5.00 3.20 0.50
assign ((resid 62 and name HB* )) ( (resid 62 and name HE* )) 5.00 3.20 0.50
assign ((resid 62 and name HB2 )) ( (resid 63 and name HN )) 5.00 3.20 0.50
assign ((resid 62 and name HB1 )) ( (resid 63 and name HN )) 5.00 3.20 0.50
assign ((resid 62 and name HD* )) ( (resid 63 and name HN )) 5.00 3.20 0.50
assign ((resid 62 and name HD* )) ( (resid 63 and name HA )) 5.00 3.20 0.50
assign ((resid 63 and name HN )) ( (resid 63 and name HG )) 5.00 3.20 0.50
assign ((resid 63 and name HN )) ( (resid 63 and name HD* )) 5.00 3.20 0.50
assign ((resid 63 and name HA )) ( (resid 63 and name HD1* )) 5.00 3.20 0.50
assign ((resid 63 and name HA )) ( (resid 63 and name HD2* )) 5.00 3.20 0.50
assign ((resid 63 and name HA )) ( (resid 64 and name HN )) 3.50 1.70 0.35
assign ((resid 63 and name HA )) ( (resid 64 and name HD* )) 5.00 3.20 0.50
assign ((resid 63 and name HB2 )) ( (resid 64 and name HN )) 5.00 3.20 0.50
assign ((resid 63 and name HB1 )) ( (resid 64 and name HN )) 5.00 3.20 0.50
assign ((resid 63 and name HB* )) ( (resid 64 and name HD* )) 5.00 3.20 0.50
assign ((resid 63 and name HB* )) ( (resid 65 and name HD* )) 5.00 3.20 0.50
assign ((resid 63 and name HG )) ( (resid 64 and name HN )) 5.00 3.20 0.50
assign ((resid 63 and name HG )) ( (resid 65 and name HN )) 5.00 3.20 0.50
assign ((resid 63 and name HD* )) ( (resid 64 and name HN )) 5.00 3.20 0.50
assign ((resid 63 and name HD* )) ( (resid 64 and name HD* )) 5.00 3.20 0.50
assign ((resid 63 and name HD* )) ( (resid 64 and name HE* )) 5.00 3.20 0.50
assign ((resid 63 and name HD* )) ( (resid 65 and name HN )) 5.00 3.20 0.50
assign ((resid 64 and name HN )) ( (resid 64 and name HD* )) 5.00 3.20 0.50
assign ((resid 64 and name HN )) ( (resid 64 and name HE* )) 5.00 3.20 0.50
assign ((resid 64 and name HN )) ( (resid 65 and name HN )) 2.90 1.10 0.29
assign ((resid 64 and name HA )) ( (resid 64 and name HD* )) 5.00 3.20 0.50
assign ((resid 64 and name HB* )) ( (resid 64 and name HE* )) 5.00 3.20 0.50
assign ((resid 64 and name HB2 )) ( (resid 65 and name HN )) 5.00 3.20 0.50
assign ((resid 64 and name HB1 )) ( (resid 65 and name HN )) 5.00 3.20 0.50
assign ((resid 64 and name HD* )) ( (resid 65 and name HN )) 5.00 3.20 0.50
assign ((resid 65 and name HN )) ( (resid 65 and name HD* )) 5.00 3.20 0.50
assign ((resid 65 and name HA )) ( (resid 65 and name HD* )) 5.00 3.20 0.50
assign ((resid 65 and name HA )) ( (resid 66 and name HN )) 3.50 1.70 0.35
assign ((resid 65 and name HA )) ( (resid 66 and name HA )) 5.00 3.20 0.50
assign ((resid 65 and name HB2 )) ( (resid 66 and name HN )) 5.00 3.20 0.50
assign ((resid 65 and name HB1 )) ( (resid 66 and name HN )) 5.00 3.20 0.50
assign ((resid 65 and name HD* )) ( (resid 66 and name HN )) 5.00 3.20 0.50
assign ((resid 66 and name HN )) ( (resid 66 and name HG2 )) 5.00 3.20 0.50
assign ((resid 66 and name HN )) ( (resid 66 and name HG1 )) 5.00 3.20 0.50
assign ((resid 66 and name HN )) ( (resid 67 and name HN )) 5.00 3.20 0.50
assign ((resid 66 and name HA )) ( (resid 67 and name HA* )) 5.00 3.20 0.50
assign ((resid 66 and name HB2 )) ( (resid 67 and name HN )) 5.00 3.20 0.50
assign ((resid 66 and name HB1 )) ( (resid 67 and name HN )) 5.00 3.20 0.50
assign ((resid 67 and name HA* )) ( (resid 68 and name HN )) 2.90 1.10 0.29
assign ((resid 68 and name HA* )) ( (resid 70 and name HN )) 5.00 3.20 0.50
assign ((resid 70 and name HN )) ( (resid 70 and name HG* )) 5.00 3.20 0.50
assign ((resid 70 and name HA )) ( (resid 70 and name HD* )) 5.00 3.20 0.50
assign ((resid 70 and name HA )) ( (resid 71 and name HN )) 2.90 1.10 0.29
assign ((resid 70 and name HA )) ( (resid 71 and name HD* )) 5.00 3.20 0.50
assign ((resid 70 and name HB2 )) ( (resid 71 and name HN )) 5.00 3.20 0.50
assign ((resid 70 and name HB1 )) ( (resid 71 and name HN )) 5.00 3.20 0.50
assign ((resid 71 and name HN )) ( (resid 71 and name HG )) 5.00 3.20 0.50
assign ((resid 71 and name HA )) ( (resid 72 and name HN )) 2.90 1.10 0.29
assign ((resid 71 and name HB* )) ( (resid 71 and name HD1* )) 5.00 3.20 0.50
assign ((resid 71 and name HB* )) ( (resid 71 and name HD2* )) 5.00 3.20 0.50
assign ((resid 71 and name HB* )) ( (resid 72 and name HN )) 5.00 3.20 0.50
assign ((resid 73 and name HN )) ( (resid 74 and name HN )) 5.00 3.20 0.50
list of removed NOE constraints
1-> MET 1 HA - MET 1 HG2 1.80 5.50 # NoRestrctn I [2.06 4.60] -- intra
2-> MET 1 HA - MET 1 HG1 1.80 5.50 # NoRestrctn I [2.06 4.60] -- intra
28-> MET 1 HG* - LEU 3 HD1* 1.80 5.50 # Duplicated ( 27)
41-> ASN 2 HN - ASN 2 HA 1.80 5.50 # NoRestrctn I [2.22 2.95] -- intra
58-> ASN 2 HB* - ASN 2 HD21 1.80 5.50 # NoRestrctn I [2.38 3.90] -- intra
59-> ASN 2 HB* - ASN 2 HD22 1.80 5.50 # NoRestrctn I [2.38 3.90] -- intra
64-> LEU 3 HN - LEU 3 HA 1.80 5.50 # NoRestrctn I [2.22 2.95] -- intra
65-> LEU 3 HN - LEU 3 HB2 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
66-> LEU 3 HN - LEU 3 HB1 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
75-> LEU 3 HA - LEU 3 HG 1.80 5.50 # NoRestrctn I [2.06 4.26] -- intra
81-> LEU 3 HB2 - LEU 3 HD1* 1.80 5.50 # NoRestrctn I [2.00 4.90] -- intra
82-> LEU 3 HB2 - LEU 3 HD2* 1.80 5.50 # NoRestrctn I [2.00 4.90] -- intra
83-> LEU 3 HB1 - LEU 3 HD1* 1.80 5.50 # NoRestrctn I [2.00 4.90] -- intra
84-> LEU 3 HB1 - LEU 3 HD2* 1.80 5.50 # NoRestrctn I [2.00 4.90] -- intra
113-> THR 4 HN - THR 4 HA 1.80 5.50 # NoRestrctn I [2.22 2.95] -- intra
119-> THR 4 HA - THR 4 HG2* 1.80 5.50 # NoRestrctn I [2.00 4.50] -- intra
139-> VAL 5 HN - VAL 5 HA 1.80 5.50 # NoRestrctn I [2.22 2.95] -- intra
140-> VAL 5 HN - VAL 5 HB 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
141-> VAL 5 HN - VAL 5 HG* 1.80 5.50 # NoRestrctn I [2.35 4.35] -- intra
147-> VAL 5 HA - VAL 5 HG* 1.80 5.50 # NoRestrctn I [2.46 4.44] -- intra
158-> ASN 6 HN - ASN 6 HA 1.80 3.85 # NoRestrctn I [2.22 2.95] -- intra
159-> ASN 6 HN - ASN 6 HB2 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
160-> ASN 6 HN - ASN 6 HB1 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
168-> ASN 6 HB2 - ASN 6 HD21 1.80 5.50 # NoRestrctn I [2.10 3.57] -- intra
170-> ASN 6 HB1 - ASN 6 HD21 1.80 5.50 # NoRestrctn I [2.10 3.57] -- intra
173-> ASN 6 HB* - GLY 7 HN 1.80 5.50 # Duplicated ( 172)
188-> GLY 7 HN - GLY 7 HA2 1.80 3.85 # NoRestrctn I [2.00 2.99] -- intra
189-> GLY 7 HN - GLY 7 HA1 1.80 5.50 # NoRestrctn I [2.00 2.99] -- intra
193-> GLY 7 HA2 - LYS 8 HN 1.80 5.50 # NoRestrctn S [2.00 3.99] -- sequential
194-> GLY 7 HA1 - LYS 8 HN 1.80 5.50 # NoRestrctn S [2.00 3.99] -- sequential
195-> LYS 8 HN - LYS 8 HA 1.80 5.50 # NoRestrctn I [2.22 2.95] -- intra
196-> LYS 8 HN - LYS 8 HB2 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
197-> LYS 8 HN - LYS 8 HB1 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
202-> LYS 8 HA - LYS 8 HG2 1.80 5.50 # NoRestrctn I [2.06 4.60] -- intra
203-> LYS 8 HA - LYS 8 HG1 1.80 5.50 # NoRestrctn I [2.06 4.60] -- intra
207-> LYS 8 HA - PRO 9 HD2 1.80 5.50 # NoRestrctn S [2.00 3.95] -- sequential
208-> LYS 8 HA - PRO 9 HD1 1.80 5.50 # NoRestrctn S [2.00 3.95] -- sequential
213-> LYS 8 HG* - LYS 8 HE* 1.80 5.50 # NoRestrctn I [2.52 3.73] -- intra
223-> SER 10 HN - SER 10 HA 1.80 5.50 # NoRestrctn I [2.22 2.95] -- intra
228-> THR 11 HN - THR 11 HA 1.80 3.85 # NoRestrctn I [2.22 2.95] -- intra
233-> THR 11 HA - THR 11 HG2* 1.80 5.50 # NoRestrctn I [2.00 4.50] -- intra
242-> VAL 12 HN - VAL 12 HA 1.80 5.50 # NoRestrctn I [2.22 2.95] -- intra
243-> VAL 12 HN - VAL 12 HB 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
245-> VAL 12 HN - VAL 12 HG* 1.80 5.50 # NoRestrctn I [2.35 4.35] -- intra
247-> VAL 12 HA - VAL 12 HG1* 1.80 5.50 # NoRestrctn I [2.23 4.90] -- intra
248-> VAL 12 HA - VAL 12 HG2* 1.80 5.50 # NoRestrctn I [2.00 4.50] -- intra
257-> ASP 13 HN - ASP 13 HA 1.80 5.50 # NoRestrctn I [2.22 2.95] -- intra
266-> GLY 14 HN - GLY 14 HA2 1.80 5.50 # NoRestrctn I [2.00 2.99] -- intra
267-> GLY 14 HN - GLY 14 HA1 1.80 5.50 # NoRestrctn I [2.00 2.99] -- intra
269-> GLY 14 HA2 - ALA 15 HN 1.80 5.50 # NoRestrctn S [2.00 3.99] -- sequential
270-> GLY 14 HA1 - ALA 15 HN 1.80 5.50 # NoRestrctn S [2.00 3.99] -- sequential
271-> ALA 15 HN - ALA 15 HA 1.80 5.50 # NoRestrctn I [2.22 2.95] -- intra
272-> ALA 15 HN - ALA 15 HB* 1.80 5.50 # NoRestrctn I [2.66 3.68] -- intra
274-> ALA 15 HA - GLU 16 HN 1.80 5.50 # NoRestrctn S [2.00 3.99] -- sequential
282-> GLU 16 HN - GLU 16 HA 1.80 5.50 # NoRestrctn I [2.22 2.95] -- intra
283-> GLU 16 HN - GLU 16 HB2 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
284-> GLU 16 HN - GLU 16 HB1 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
286-> GLU 16 HA - GLU 16 HG2 1.80 5.50 # NoRestrctn I [2.06 4.60] -- intra
287-> GLU 16 HA - GLU 16 HG1 1.80 5.50 # NoRestrctn I [2.06 4.60] -- intra
288-> GLU 16 HA - SER 17 HN 1.80 5.50 # NoRestrctn S [2.00 3.99] -- sequential
292-> SER 17 HN - SER 17 HA 1.80 5.50 # NoRestrctn I [2.22 2.95] -- intra
293-> SER 17 HN - SER 17 HB* 1.80 5.50 # NoRestrctn I [2.29 3.93] -- intra
302-> LEU 18 HN - LEU 18 HA 1.80 5.50 # NoRestrctn I [2.22 2.95] -- intra
303-> LEU 18 HN - LEU 18 HB2 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
304-> LEU 18 HN - LEU 18 HB1 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
311-> LEU 18 HA - LEU 18 HG 1.80 5.50 # NoRestrctn I [2.06 4.26] -- intra
316-> LEU 18 HB2 - LEU 18 HD1* 1.80 5.50 # NoRestrctn I [2.00 4.90] -- intra
317-> LEU 18 HB2 - LEU 18 HD2* 1.80 5.50 # NoRestrctn I [2.00 4.90] -- intra
318-> LEU 18 HB1 - LEU 18 HD1* 1.80 5.50 # NoRestrctn I [2.00 4.90] -- intra
319-> LEU 18 HB1 - LEU 18 HD2* 1.80 5.50 # NoRestrctn I [2.00 4.90] -- intra
325-> LEU 18 HB1 - GLU 22 HB* 1.80 5.50 # Duplicated ( 324)
334-> LEU 18 HD1* - GLU 22 HB* 1.80 5.50 # Duplicated ( 333)
345-> ASN 19 HN - ASN 19 HA 1.80 5.50 # NoRestrctn I [2.22 2.95] -- intra
346-> ASN 19 HN - ASN 19 HB2 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
347-> ASN 19 HN - ASN 19 HB1 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
368-> ASN 19 HB2 - ASN 19 HD21 1.80 5.50 # NoRestrctn I [2.10 3.57] -- intra
370-> ASN 19 HB1 - ASN 19 HD21 1.80 5.50 # NoRestrctn I [2.10 3.57] -- intra
390-> VAL 20 HN - VAL 20 HA 1.80 5.50 # NoRestrctn I [2.22 2.95] -- intra
391-> VAL 20 HN - VAL 20 HB 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
401-> VAL 20 HA - VAL 20 HG1* 1.80 5.50 # NoRestrctn I [2.23 4.90] -- intra
402-> VAL 20 HA - VAL 20 HG2* 1.80 5.50 # NoRestrctn I [2.00 4.50] -- intra
403-> VAL 20 HA - THR 21 HN 1.80 5.50 # NoRestrctn S [2.00 3.99] -- sequential
448-> THR 21 HN - THR 21 HA 1.80 3.85 # NoRestrctn I [2.22 2.95] -- intra
458-> THR 21 HA - THR 21 HG2* 1.80 5.50 # NoRestrctn I [2.00 4.50] -- intra
459-> THR 21 HA - GLU 22 HN 1.80 5.50 # NoRestrctn S [2.00 3.99] -- sequential
476-> GLU 22 HN - GLU 22 HA 1.80 3.85 # NoRestrctn I [2.22 2.95] -- intra
483-> GLU 22 HA - GLU 22 HG2 1.80 5.50 # NoRestrctn I [2.06 4.60] -- intra
484-> GLU 22 HA - GLU 22 HG1 1.80 5.50 # NoRestrctn I [2.06 4.60] -- intra
485-> GLU 22 HA - LEU 23 HN 1.80 5.50 # NoRestrctn S [2.00 3.99] -- sequential
492-> LEU 23 HN - LEU 23 HA 1.80 3.85 # NoRestrctn I [2.22 2.95] -- intra
493-> LEU 23 HN - LEU 23 HB2 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
494-> LEU 23 HN - LEU 23 HB1 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
499-> LEU 23 HA - LEU 23 HG 1.80 5.50 # NoRestrctn I [2.06 4.26] -- intra
500-> LEU 23 HA - LEU 23 HD* 1.80 5.50 # NoRestrctn I [2.46 4.44] -- intra
501-> LEU 23 HA - LEU 24 HN 1.80 5.50 # NoRestrctn S [2.00 3.99] -- sequential
508-> LEU 23 HB* - LEU 23 HD1* 1.80 5.50 # Duplicated ( 506)
517-> LEU 24 HN - LEU 24 HA 1.80 5.50 # NoRestrctn I [2.22 2.95] -- intra
518-> LEU 24 HN - LEU 24 HB2 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
519-> LEU 24 HN - LEU 24 HB1 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
526-> LEU 24 HA - LEU 24 HG 1.80 5.50 # NoRestrctn I [2.06 4.26] -- intra
529-> LEU 24 HA - SER 25 HN 1.80 5.50 # NoRestrctn S [2.00 3.99] -- sequential
536-> LEU 24 HB2 - LEU 24 HD1* 1.80 5.50 # NoRestrctn I [2.00 4.90] -- intra
537-> LEU 24 HB2 - LEU 24 HD2* 1.80 5.50 # NoRestrctn I [2.00 4.90] -- intra
538-> LEU 24 HB1 - LEU 24 HD1* 1.80 5.50 # NoRestrctn I [2.00 4.90] -- intra
539-> LEU 24 HB1 - LEU 24 HD2* 1.80 5.50 # NoRestrctn I [2.00 4.90] -- intra
556-> SER 25 HN - SER 25 HA 1.80 3.85 # NoRestrctn I [2.22 2.95] -- intra
561-> SER 25 HA - ALA 26 HN 1.80 5.50 # NoRestrctn S [2.00 3.99] -- sequential
568-> ALA 26 HN - ALA 26 HA 1.80 5.50 # NoRestrctn I [2.22 2.95] -- intra
569-> ALA 26 HN - ALA 26 HB* 1.80 5.50 # NoRestrctn I [2.66 3.68] -- intra
573-> ALA 26 HA - LEU 27 HN 1.80 5.50 # NoRestrctn S [2.00 3.99] -- sequential
577-> LEU 27 HN - LEU 27 HA 1.80 5.50 # NoRestrctn I [2.22 2.95] -- intra
583-> LEU 27 HN - LYS 28 HA 1.80 5.50 # NoRestrctn S [2.00 3.99] -- sequential
585-> LEU 27 HA - LEU 27 HG 1.80 5.50 # NoRestrctn I [2.06 4.26] -- intra
588-> LEU 27 HA - LYS 28 HN 1.80 5.50 # NoRestrctn S [2.00 3.99] -- sequential
597-> LEU 27 HD* - PHE 62 HE* 1.80 5.50 # Duplicated ( 596)
598-> LYS 28 HN - LYS 28 HA 1.80 3.19 # NoRestrctn I [2.22 2.95] -- intra
599-> LYS 28 HN - LYS 28 HB2 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
600-> LYS 28 HN - LYS 28 HB1 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
603-> LYS 28 HA - LYS 28 HG* 1.80 5.50 # NoRestrctn I [2.23 4.01] -- intra
607-> LYS 28 HG* - LYS 28 HE* 1.80 5.50 # NoRestrctn I [2.52 3.73] -- intra
609-> VAL 29 HN - VAL 29 HA 1.80 5.50 # NoRestrctn I [2.22 2.95] -- intra
614-> VAL 29 HA - VAL 29 HG1* 1.80 5.50 # NoRestrctn I [2.23 4.90] -- intra
615-> VAL 29 HA - VAL 29 HG2* 1.80 5.50 # NoRestrctn I [2.00 4.50] -- intra
633-> ALA 30 HN - ALA 30 HA 1.80 5.50 # NoRestrctn I [2.22 2.95] -- intra
634-> ALA 30 HN - ALA 30 HB* 1.80 5.50 # NoRestrctn I [2.66 3.68] -- intra
636-> ALA 30 HA - GLN 31 HN 1.80 5.50 # NoRestrctn S [2.00 3.99] -- sequential
645-> GLN 31 HN - GLN 31 HA 1.80 3.85 # NoRestrctn I [2.22 2.95] -- intra
646-> GLN 31 HN - GLN 31 HB2 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
647-> GLN 31 HN - GLN 31 HB1 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
650-> GLN 31 HA - GLN 31 HG* 1.80 5.50 # NoRestrctn I [2.23 4.01] -- intra
670-> GLN 31 HG* - GLN 31 HE21 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
671-> GLN 31 HG* - GLN 31 HE22 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
677-> ALA 32 HN - ALA 32 HA 1.80 5.50 # NoRestrctn I [2.22 2.95] -- intra
678-> ALA 32 HN - ALA 32 HB* 1.80 5.50 # NoRestrctn I [2.66 3.68] -- intra
682-> ALA 32 HA - GLU 33 HN 1.80 5.50 # NoRestrctn S [2.00 3.99] -- sequential
688-> GLU 33 HN - GLU 33 HA 1.80 5.50 # NoRestrctn I [2.22 2.95] -- intra
689-> GLU 33 HN - GLU 33 HB* 1.80 5.50 # NoRestrctn I [2.29 3.93] -- intra
693-> GLU 33 HA - GLU 33 HG2 1.80 5.50 # NoRestrctn I [2.06 4.60] -- intra
694-> GLU 33 HA - GLU 33 HG1 1.80 5.50 # NoRestrctn I [2.06 4.60] -- intra
695-> GLU 33 HA - TYR 34 HN 1.80 5.50 # NoRestrctn S [2.00 3.99] -- sequential
705-> TYR 34 HN - TYR 34 HA 1.80 5.50 # NoRestrctn I [2.22 2.95] -- intra
706-> TYR 34 HN - TYR 34 HB2 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
707-> TYR 34 HN - TYR 34 HB1 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
714-> TYR 34 HA - VAL 35 HN 1.80 5.50 # NoRestrctn S [2.00 3.99] -- sequential
716-> TYR 34 HB2 - TYR 34 HD* 1.80 5.50 # FixedDistn I [0.00 0.00] -- intra
717-> TYR 34 HB1 - TYR 34 HD* 1.80 5.50 # FixedDistn I [0.00 0.00] -- intra
719-> TYR 34 HB* - TYR 34 HE* 1.80 5.50 # Duplicated ( 718)
721-> VAL 35 HN - VAL 35 HB 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
722-> VAL 35 HN - VAL 35 HG* 1.80 5.50 # NoRestrctn I [2.35 4.35] -- intra
723-> VAL 35 HN - THR 36 HA 1.80 5.50 # NoRestrctn S [2.00 3.99] -- sequential
724-> VAL 35 HA - VAL 35 HG1* 1.80 5.50 # NoRestrctn I [2.23 4.90] -- intra
725-> VAL 35 HA - VAL 35 HG2* 1.80 5.50 # NoRestrctn I [2.00 4.50] -- intra
741-> VAL 35 HG* - PHE 62 HE* 1.80 5.50 # Duplicated ( 740)
744-> THR 36 HN - THR 36 HA 1.80 5.50 # NoRestrctn I [2.22 2.95] -- intra
745-> THR 36 HN - THR 36 HB 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
750-> THR 36 HA - THR 36 HG2* 1.80 5.50 # NoRestrctn I [2.00 4.50] -- intra
768-> VAL 37 HA - VAL 37 HG1* 1.80 5.50 # NoRestrctn I [2.23 4.90] -- intra
769-> VAL 37 HA - VAL 37 HG2* 1.80 5.50 # NoRestrctn I [2.00 4.50] -- intra
782-> GLU 38 HN - GLU 38 HA 1.80 5.50 # NoRestrctn I [2.22 2.95] -- intra
783-> GLU 38 HN - GLU 38 HB2 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
784-> GLU 38 HN - GLU 38 HB1 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
791-> GLU 38 HA - GLU 38 HG2 1.80 5.50 # NoRestrctn I [2.06 4.60] -- intra
792-> GLU 38 HA - GLU 38 HG1 1.80 5.50 # NoRestrctn I [2.06 4.60] -- intra
819-> GLU 38 HG1 - GLY 41 HA* 1.80 5.50 # Duplicated ( 818)
822-> LEU 39 HN - LEU 39 HA 1.80 5.50 # NoRestrctn I [2.22 2.95] -- intra
823-> LEU 39 HN - LEU 39 HB2 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
824-> LEU 39 HN - LEU 39 HB1 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
851-> ASN 40 HN - ASN 40 HA 1.80 3.85 # NoRestrctn I [2.22 2.95] -- intra
852-> ASN 40 HN - ASN 40 HB2 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
853-> ASN 40 HN - ASN 40 HB1 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
864-> ASN 40 HB2 - ASN 40 HD21 1.80 5.50 # NoRestrctn I [2.10 3.57] -- intra
866-> ASN 40 HB1 - ASN 40 HD21 1.80 5.50 # NoRestrctn I [2.10 3.57] -- intra
877-> GLY 41 HN - GLY 41 HA2 1.80 5.50 # NoRestrctn I [2.00 2.99] -- intra
878-> GLY 41 HN - GLY 41 HA1 1.80 5.50 # NoRestrctn I [2.00 2.99] -- intra
881-> GLY 41 HA2 - GLU 42 HN 1.80 5.50 # NoRestrctn S [2.00 3.99] -- sequential
882-> GLY 41 HA1 - GLU 42 HN 1.80 5.50 # NoRestrctn S [2.00 3.99] -- sequential
883-> GLU 42 HN - GLU 42 HA 1.80 5.50 # NoRestrctn I [2.22 2.95] -- intra
889-> GLU 42 HA - GLU 42 HG2 1.80 5.50 # NoRestrctn I [2.06 4.60] -- intra
890-> GLU 42 HA - GLU 42 HG1 1.80 5.50 # NoRestrctn I [2.06 4.60] -- intra
898-> VAL 43 HN - VAL 43 HA 1.80 3.85 # NoRestrctn I [2.22 2.95] -- intra
902-> VAL 43 HA - VAL 43 HG1* 1.80 5.50 # NoRestrctn I [2.23 4.90] -- intra
903-> VAL 43 HA - VAL 43 HG2* 1.80 5.50 # NoRestrctn I [2.00 4.50] -- intra
910-> LEU 44 HN - LEU 44 HA 1.80 5.50 # NoRestrctn I [2.22 2.95] -- intra
911-> LEU 44 HN - LEU 44 HB2 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
912-> LEU 44 HN - LEU 44 HB1 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
915-> LEU 44 HA - LEU 44 HG 1.80 5.50 # NoRestrctn I [2.06 4.26] -- intra
916-> LEU 44 HA - LEU 44 HD* 1.80 5.50 # NoRestrctn I [2.46 4.44] -- intra
918-> LEU 44 HB2 - LEU 44 HD* 1.80 5.50 # NoRestrctn I [2.00 3.20] -- intra
919-> LEU 44 HB1 - LEU 44 HD* 1.80 5.50 # NoRestrctn I [2.00 3.20] -- intra
941-> GLU 45 HN - GLU 45 HA 1.80 3.85 # NoRestrctn I [2.22 2.95] -- intra
943-> GLU 45 HN - GLU 45 HB1 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
948-> GLU 45 HA - GLU 45 HG2 1.80 5.50 # NoRestrctn I [2.06 4.60] -- intra
949-> GLU 45 HA - GLU 45 HG1 1.80 5.50 # NoRestrctn I [2.06 4.60] -- intra
969-> ARG 46 HN - ARG 46 HA 1.80 3.85 # NoRestrctn I [2.22 2.95] -- intra
970-> ARG 46 HN - ARG 46 HB2 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
971-> ARG 46 HN - ARG 46 HB1 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
977-> ARG 46 HA - ARG 46 HG* 1.80 5.50 # NoRestrctn I [2.23 4.01] -- intra
979-> ARG 46 HA - GLU 47 HN 1.80 5.50 # NoRestrctn S [2.00 3.99] -- sequential
984-> ARG 46 HB2 - ARG 46 HD* 1.80 5.50 # NoRestrctn I [2.00 4.90] -- intra
985-> ARG 46 HB1 - ARG 46 HD* 1.80 5.50 # NoRestrctn I [2.00 4.90] -- intra
990-> GLU 47 HN - GLU 47 HA 1.80 3.85 # NoRestrctn I [2.22 2.95] -- intra
995-> GLU 47 HN - ALA 48 HA 1.80 5.50 # NoRestrctn S [2.00 3.99] -- sequential
998-> GLU 47 HA - GLU 47 HG2 1.80 5.50 # NoRestrctn I [2.06 4.60] -- intra
999-> GLU 47 HA - GLU 47 HG1 1.80 5.50 # NoRestrctn I [2.06 4.60] -- intra
1000-> GLU 47 HA - ALA 48 HN 1.80 5.50 # NoRestrctn S [2.00 3.99] -- sequential
1007-> ALA 48 HN - ALA 48 HA 1.80 5.50 # NoRestrctn I [2.22 2.95] -- intra
1008-> ALA 48 HN - ALA 48 HB* 1.80 5.50 # NoRestrctn I [2.66 3.68] -- intra
1011-> ALA 48 HA - PHE 49 HN 1.80 5.50 # NoRestrctn S [2.00 3.99] -- sequential
1020-> PHE 49 HN - PHE 49 HA 1.80 5.50 # NoRestrctn I [2.22 2.95] -- intra
1021-> PHE 49 HN - PHE 49 HB2 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
1022-> PHE 49 HN - PHE 49 HB1 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
1030-> PHE 49 HA - ASP 50 HN 1.80 5.50 # NoRestrctn S [2.00 3.99] -- sequential
1035-> PHE 49 HB2 - PHE 49 HD* 1.80 5.50 # FixedDistn I [0.00 0.00] -- intra
1036-> PHE 49 HB1 - PHE 49 HD* 1.80 5.50 # FixedDistn I [0.00 0.00] -- intra
1037-> PHE 49 HB2 - PHE 49 HE* 1.80 5.50 # FixedDistn I [0.00 0.00] -- intra
1041-> ASP 50 HN - ASP 50 HA 1.80 5.50 # NoRestrctn I [2.22 2.95] -- intra
1046-> ASP 50 HA - ALA 51 HN 1.80 5.50 # NoRestrctn S [2.00 3.99] -- sequential
1050-> ALA 51 HN - ALA 51 HA 1.80 5.50 # NoRestrctn I [2.22 2.95] -- intra
1051-> ALA 51 HN - ALA 51 HB* 1.80 5.50 # NoRestrctn I [2.66 3.68] -- intra
1054-> ALA 51 HA - THR 52 HN 1.80 5.50 # NoRestrctn S [2.00 3.99] -- sequential
1057-> THR 52 HN - THR 52 HA 1.80 5.50 # NoRestrctn I [2.22 2.95] -- intra
1061-> THR 52 HA - THR 52 HG2* 1.80 5.50 # NoRestrctn I [2.00 4.50] -- intra
1066-> THR 53 HN - THR 53 HA 1.80 5.50 # NoRestrctn I [2.22 2.95] -- intra
1070-> THR 53 HA - THR 53 HG2* 1.80 5.50 # NoRestrctn I [2.00 4.50] -- intra
1076-> VAL 54 HN - VAL 54 HA 1.80 5.50 # NoRestrctn I [2.22 2.95] -- intra
1077-> VAL 54 HN - VAL 54 HB 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
1081-> VAL 54 HA - VAL 54 HG1* 1.80 5.50 # NoRestrctn I [2.23 4.90] -- intra
1082-> VAL 54 HA - VAL 54 HG2* 1.80 5.50 # NoRestrctn I [2.00 4.50] -- intra
1092-> LYS 55 HN - LYS 55 HA 1.80 5.50 # NoRestrctn I [2.22 2.95] -- intra
1093-> LYS 55 HN - LYS 55 HB2 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
1094-> LYS 55 HN - LYS 55 HB1 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
1101-> LYS 55 HA - LYS 55 HG2 1.80 5.50 # NoRestrctn I [2.06 4.60] -- intra
1102-> LYS 55 HA - LYS 55 HG1 1.80 5.50 # NoRestrctn I [2.06 4.60] -- intra
1103-> LYS 55 HA - ASP 56 HN 1.80 5.50 # NoRestrctn S [2.00 3.99] -- sequential
1110-> LYS 55 HB1 - ASP 56 HB* 1.80 5.50 # Duplicated (1109)
1115-> ASP 56 HN - ASP 56 HA 1.80 3.85 # NoRestrctn I [2.22 2.95] -- intra
1124-> GLY 57 HN - GLY 57 HA2 1.80 3.85 # NoRestrctn I [2.00 2.99] -- intra
1125-> GLY 57 HN - GLY 57 HA1 1.80 3.85 # NoRestrctn I [2.00 2.99] -- intra
1129-> GLY 57 HA2 - ASP 58 HN 1.80 5.50 # NoRestrctn S [2.00 3.99] -- sequential
1130-> GLY 57 HA1 - ASP 58 HN 1.80 5.50 # NoRestrctn S [2.00 3.99] -- sequential
1131-> ASP 58 HN - ASP 58 HA 1.80 5.50 # NoRestrctn I [2.22 2.95] -- intra
1132-> ASP 58 HN - ASP 58 HB2 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
1133-> ASP 58 HN - ASP 58 HB1 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
1139-> ALA 59 HN - ALA 59 HA 1.80 5.50 # NoRestrctn I [2.22 2.95] -- intra
1140-> ALA 59 HN - ALA 59 HB* 1.80 5.50 # NoRestrctn I [2.66 3.68] -- intra
1141-> ALA 59 HA - VAL 60 HN 1.80 5.50 # NoRestrctn S [2.00 3.99] -- sequential
1144-> VAL 60 HN - VAL 60 HA 1.80 5.50 # NoRestrctn I [2.22 2.95] -- intra
1145-> VAL 60 HN - VAL 60 HB 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
1148-> VAL 60 HA - VAL 60 HG1* 1.80 5.50 # NoRestrctn I [2.23 4.90] -- intra
1149-> VAL 60 HA - VAL 60 HG2* 1.80 5.50 # NoRestrctn I [2.00 4.50] -- intra
1150-> VAL 60 HA - GLU 61 HN 1.80 5.50 # NoRestrctn S [2.00 3.99] -- sequential
1161-> GLU 61 HN - GLU 61 HA 1.80 5.50 # NoRestrctn I [2.22 2.95] -- intra
1162-> GLU 61 HN - GLU 61 HB2 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
1163-> GLU 61 HN - GLU 61 HB1 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
1164-> GLU 61 HA - GLU 61 HG2 1.80 5.50 # NoRestrctn I [2.06 4.60] -- intra
1165-> GLU 61 HA - GLU 61 HG1 1.80 5.50 # NoRestrctn I [2.06 4.60] -- intra
1175-> PHE 62 HN - PHE 62 HA 1.80 5.50 # NoRestrctn I [2.22 2.95] -- intra
1176-> PHE 62 HN - PHE 62 HB2 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
1177-> PHE 62 HN - PHE 62 HB1 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
1183-> PHE 62 HB2 - PHE 62 HD* 1.80 5.50 # FixedDistn I [0.00 0.00] -- intra
1184-> PHE 62 HB1 - PHE 62 HD* 1.80 5.50 # FixedDistn I [0.00 0.00] -- intra
1190-> LEU 63 HN - LEU 63 HA 1.80 5.50 # NoRestrctn I [2.22 2.95] -- intra
1191-> LEU 63 HN - LEU 63 HB2 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
1192-> LEU 63 HN - LEU 63 HB1 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
1195-> LEU 63 HN - LEU 63 HD* 1.80 5.50 # Duplicated (1194)
1196-> LEU 63 HA - LEU 63 HG 1.80 5.50 # NoRestrctn I [2.06 4.26] -- intra
1201-> LEU 63 HB2 - LEU 63 HD1* 1.80 5.50 # NoRestrctn I [2.00 4.90] -- intra
1202-> LEU 63 HB2 - LEU 63 HD2* 1.80 5.50 # NoRestrctn I [2.00 4.90] -- intra
1203-> LEU 63 HB1 - LEU 63 HD1* 1.80 5.50 # NoRestrctn I [2.00 4.90] -- intra
1204-> LEU 63 HB1 - LEU 63 HD2* 1.80 5.50 # NoRestrctn I [2.00 4.90] -- intra
1213-> LEU 63 HD* - TYR 64 HD* 1.80 5.50 # Duplicated (1212)
1216-> TYR 64 HN - TYR 64 HA 1.80 5.50 # NoRestrctn I [2.22 2.95] -- intra
1217-> TYR 64 HN - TYR 64 HB2 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
1218-> TYR 64 HN - TYR 64 HB1 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
1223-> TYR 64 HA - PHE 65 HN 1.80 5.50 # NoRestrctn S [2.00 3.99] -- sequential
1224-> TYR 64 HB2 - TYR 64 HD* 1.80 5.50 # FixedDistn I [0.00 0.00] -- intra
1225-> TYR 64 HB1 - TYR 64 HD* 1.80 5.50 # FixedDistn I [0.00 0.00] -- intra
1230-> PHE 65 HN - PHE 65 HA 1.80 5.50 # NoRestrctn I [2.22 2.95] -- intra
1231-> PHE 65 HN - PHE 65 HB2 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
1232-> PHE 65 HN - PHE 65 HB1 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
1237-> PHE 65 HB2 - PHE 65 HD* 1.80 5.50 # FixedDistn I [0.00 0.00] -- intra
1238-> PHE 65 HB1 - PHE 65 HD* 1.80 5.50 # FixedDistn I [0.00 0.00] -- intra
1242-> MET 66 HN - MET 66 HA 1.80 5.50 # NoRestrctn I [2.22 2.95] -- intra
1243-> MET 66 HN - MET 66 HB2 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
1244-> MET 66 HN - MET 66 HB1 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
1248-> MET 66 HA - MET 66 HG2 1.80 5.50 # NoRestrctn I [2.06 4.60] -- intra
1249-> MET 66 HA - MET 66 HG1 1.80 5.50 # NoRestrctn I [2.06 4.60] -- intra
1250-> MET 66 HA - GLY 67 HN 1.80 5.50 # NoRestrctn S [2.00 3.99] -- sequential
1254-> GLY 67 HN - GLY 67 HA* 1.80 3.85 # NoRestrctn I [2.00 2.99] -- intra
1255-> GLY 67 HN - GLY 68 HA* 1.80 3.85 # NoRestrctn S [2.00 3.55] -- sequential
1257-> GLY 68 HN - GLY 68 HA* 1.80 3.85 # NoRestrctn I [2.00 2.99] -- intra
1258-> GLY 68 HA* - GLY 69 HN 1.80 3.85 # NoRestrctn S [2.00 3.55] -- sequential
1260-> GLY 69 HN - GLY 69 HA* 1.80 3.19 # NoRestrctn I [2.00 2.99] -- intra
1261-> GLY 69 HA* - LYS 70 HN 1.80 3.85 # NoRestrctn S [2.00 3.55] -- sequential
1262-> LYS 70 HN - LYS 70 HA 1.80 5.50 # NoRestrctn I [2.22 2.95] -- intra
1263-> LYS 70 HN - LYS 70 HB2 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
1264-> LYS 70 HN - LYS 70 HB1 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
1266-> LYS 70 HA - LYS 70 HG* 1.80 5.50 # NoRestrctn I [2.23 4.01] -- intra
1272-> LYS 70 HG* - LYS 70 HE* 1.80 5.50 # NoRestrctn I [2.52 3.73] -- intra
1273-> LEU 71 HN - LEU 71 HA 1.80 5.50 # NoRestrctn I [2.22 2.95] -- intra
1274-> LEU 71 HN - LEU 71 HB2 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
1275-> LEU 71 HN - LEU 71 HB1 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
1277-> LEU 71 HA - LEU 71 HG 1.80 5.50 # NoRestrctn I [2.06 4.26] -- intra
1278-> LEU 71 HA - LEU 71 HD* 1.80 5.50 # NoRestrctn I [2.46 4.44] -- intra
1282-> LEU 71 HB* - LEU 71 HD1* 1.80 5.50 # Duplicated (1280)
1284-> LEU 71 HB* - GLU 72 HN 1.80 5.50 # Duplicated (1283)
1285-> GLU 72 HN - GLU 72 HA 1.80 5.50 # NoRestrctn I [2.22 2.95] -- intra
1286-> GLU 72 HN - GLU 72 HB2 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
1287-> GLU 72 HN - GLU 72 HB1 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
1288-> GLU 72 HA - GLU 72 HG2 1.80 5.50 # NoRestrctn I [2.06 4.60] -- intra
1289-> GLU 72 HA - GLU 72 HG1 1.80 5.50 # NoRestrctn I [2.06 4.60] -- intra
1290-> GLU 72 HA - HIS 73 HN 1.80 5.50 # NoRestrctn S [2.00 3.99] -- sequential
1291-> HIS 73 HN - HIS 73 HA 1.80 5.50 # NoRestrctn I [2.22 2.95] -- intra
1292-> HIS 73 HN - HIS 73 HB2 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
1293-> HIS 73 HN - HIS 73 HB1 1.80 5.50 # NoRestrctn I [2.00 4.30] -- intra
1295-> HIS 73 HA - HIS 74 HN 1.80 5.50 # NoRestrctn S [2.00 3.99] -- sequential
====== TOTAL ======: 316
table of distance constraints violations
Residual Violations greater than 0.10
44-> ASN 2 HN - ASN 2 HD22 [ 1.80 5.50] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.32 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]
93-> LEU 3 HB2 - ASP 58 HN [ 1.80 5.50] 0.00 0.04 0.07 0.10 0.04 0.01 0.08 0.00 0.03 0.00 0.07 0.00 0.00 0.12 0.10 0.00 0.12 0.11 0.04 0.00 - 14 [ 0.00 .. 0.12]
95-> LEU 3 HB* - VAL 60 HN [ 1.80 3.85] 0.02 0.00 0.07 0.08 0.00 0.00 0.00 0.05 0.00 0.07 0.00 0.10 0.00 0.00 0.04 0.05 0.17 0.00 0.00 0.00 - 9 [ 0.02 .. 0.17]
99-> LEU 3 HG - VAL 12 HG2* [ 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 0.15 0.00 0.00 0.00 - 1 [ 0.15 .. 0.15]
184-> ASN 6 HD21 - PHE 62 HD* [ 1.80 5.50] 0.00 0.00 0.09 0.00 0.00 0.09 0.14 0.00 0.01 0.00 0.00 0.00 0.00 0.09 0.03 0.00 0.00 0.04 0.00 0.00 - 8 [ 0.00 .. 0.14]
231-> THR 11 HN - VAL 12 HG1* [ 1.80 5.50] 0.59 0.66 0.00 0.68 0.73 0.82 0.63 0.75 0.92 0.58 0.00 0.74 0.00 0.81 0.85 0.00 0.00 0.80 0.67 0.67 - 15 [ 0.58 .. 0.92]
232-> THR 11 HN - VAL 12 HG2* [ 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 0.01 0.00 0.00 0.00 0.58 0.00 0.00 0.00 - 2 [ 0.01 .. 0.58]
250-> VAL 12 HA - ASP 13 HB2 [ 1.80 5.50] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.13 .. 0.13]
251-> VAL 12 HA - ASP 13 HB3 [ 1.80 5.50] 0.00 0.00 0.00 0.14 0.00 0.00 0.00 0.19 0.10 0.00 0.00 0.16 0.11 0.15 0.13 0.00 0.00 0.15 0.17 0.00 - 9 [ 0.10 .. 0.19]
256-> VAL 12 HG2* - ALA 15 HB* [ 1.80 5.50] 0.86 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 [ 0.86 .. 0.86]
296-> SER 17 HN - LEU 18 HG [ 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 0.12 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.12 .. 0.12]
300-> SER 17 HB* - LEU 18 HN [ 1.80 3.85] 0.00 0.01 0.00 0.00 0.11 0.00 0.04 0.00 0.01 0.09 0.09 0.00 0.03 0.04 0.04 0.04 0.00 0.02 0.02 0.00 - 13 [ 0.00 .. 0.11]
328-> LEU 18 HB3 - LEU 23 HN [ 1.80 5.50] 0.00 0.10 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.11 0.04 0.05 0.05 0.09 0.00 0.02 - 9 [ 0.02 .. 0.11]
378-> ASN 19 HB2 - THR 52 HN [ 1.80 5.50] 0.14 0.08 0.20 0.00 0.00 0.05 0.00 0.00 0.13 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.09 0.00 0.00 - 7 [ 0.01 .. 0.20]
385-> ASN 19 HD22 - GLU 22 HN [ 1.80 5.50] 0.11 0.30 0.10 0.00 0.00 0.15 0.00 0.00 0.05 0.00 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.26 0.00 0.00 - 7 [ 0.05 .. 0.30]
428-> VAL 20 HG* - VAL 35 HG2* [ 1.80 5.50] 0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.08 0.00 0.13 0.04 0.00 0.00 0.04 0.01 - 8 [ 0.01 .. 0.13]
731-> VAL 35 HB - PHE 62 HZ [ 1.80 5.50] 0.24 0.00 0.14 0.00 0.05 0.00 0.31 0.00 0.00 0.00 0.28 0.00 0.00 0.12 0.00 0.13 0.52 0.29 0.00 0.00 - 9 [ 0.05 .. 0.52]
754-> THR 36 HA - PHE 65 HZ [ 1.80 5.50] 0.01 0.00 0.00 0.00 0.04 0.00 0.06 0.26 0.16 0.00 0.88 0.00 0.00 0.08 0.00 0.00 0.07 0.84 0.07 0.00 - 10 [ 0.01 .. 0.88]
774-> VAL 37 HB - GLU 61 HN [ 1.80 5.50] 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 0.00 0.00 0.00 - 1 [ 0.12 .. 0.12]
787-> GLU 38 HN - LEU 39 HD* [ 1.80 5.50] 0.34 0.08 0.03 0.02 0.00 0.02 0.00 0.04 0.23 0.00 0.01 0.00 0.02 0.10 0.01 0.00 0.05 0.00 0.00 0.00 - 12 [ 0.01 .. 0.34]
805-> GLU 38 HB2 - VAL 43 HN [ 1.80 5.50] 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 2 [ 0.05 .. 0.11]
806-> GLU 38 HB3 - VAL 43 HN [ 1.80 5.50] 0.00 0.00 0.09 0.10 0.10 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.12 0.00 0.12 0.11 0.00 0.00 0.13 0.12 - 9 [ 0.09 .. 0.13]
809-> GLU 38 HB2 - VAL 43 HG1* [ 1.80 5.50] 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 2 [ 0.14 .. 0.15]
814-> GLU 38 HB3 - LEU 44 HN [ 1.80 5.50] 0.00 0.00 0.08 0.07 0.09 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.06 0.00 0.04 0.07 0.00 0.00 0.04 0.06 - 9 [ 0.04 .. 0.11]
846-> LEU 39 HD* - ASN 40 HB3 [ 1.80 5.50] 0.00 0.00 0.00 0.00 0.28 0.00 0.50 0.00 0.00 0.00 0.00 0.30 0.00 0.00 0.00 0.25 0.00 0.25 0.00 0.00 - 5 [ 0.25 .. 0.50]
871-> ASN 40 HD21 - ASP 58 HA [ 1.80 5.50] 0.09 0.03 0.00 0.00 0.00 0.04 0.00 0.07 0.00 0.10 0.00 0.02 0.00 0.00 0.00 0.04 0.00 0.02 0.00 0.00 - 9 [ 0.00 .. 0.10]
909-> VAL 43 HG2* - LEU 44 HA [ 1.80 5.50] 0.15 0.10 0.11 0.16 0.13 0.11 0.13 0.12 0.16 0.11 0.13 0.10 0.15 0.12 0.10 0.16 0.12 0.13 0.14 0.15 - 20 [ 0.10 .. 0.16]
928-> LEU 44 HG - PHE 49 HA [ 1.80 5.50] 0.64 0.15 0.84 0.65 0.25 0.00 0.00 1.00 0.68 0.23 0.53 0.61 0.66 0.71 0.26 0.02 0.39 0.00 0.72 0.51 - 17 [ 0.02 .. 1.00]
1080-> VAL 54 HN - LYS 55 HG* [ 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 0.11 0.00 0.03 0.00 0.00 0.00 0.00 - 3 [ 0.00 .. 0.11]
1128-> GLY 57 HN - ASP 58 HB3 [ 1.80 5.50] 0.00 0.20 0.21 0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.57 0.00 0.16 0.12 0.12 0.00 0.11 0.00 0.23 0.11 - 10 [ 0.11 .. 0.57]
1157-> VAL 60 HG2* - PHE 62 HB3 [ 1.80 5.50] 0.07 0.00 0.04 0.00 0.00 0.00 0.07 0.00 0.00 0.00 0.05 0.00 0.00 0.04 0.00 0.00 0.04 0.13 0.00 0.00 - 7 [ 0.04 .. 0.13]
1160-> VAL 60 HG2* - PHE 62 HE* [ 1.80 5.50] 0.00 0.19 0.00 0.04 0.00 0.12 0.00 0.11 0.04 0.06 0.00 0.06 0.11 0.00 0.00 0.00 0.00 0.00 0.13 0.00 - 9 [ 0.04 .. 0.19]
1174-> GLU 61 HG3 - LEU 63 HD* [ 1.80 5.50] 0.00 0.07 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.11 0.00 0.09 0.06 0.04 0.03 0.01 0.00 0.00 0.06 0.04 - 12 [ 0.00 .. 0.11]
1182-> PHE 62 HA - LEU 63 HG [ 1.80 5.50] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.00 - 2 [ 0.06 .. 0.13]
1189-> PHE 62 HD* - LEU 63 HA [ 1.80 5.50] 0.26 0.00 0.19 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.10 0.00 0.00 0.08 0.00 0.37 0.44 0.13 0.00 0.00 - 8 [ 0.08 .. 0.44]
1210-> LEU 63 HG - PHE 65 HN [ 1.80 5.50] 0.01 0.24 0.05 0.00 0.00 0.07 0.00 0.00 0.00 0.15 0.00 0.11 0.17 0.00 0.09 0.31 0.13 0.00 0.16 0.25 - 13 [ 0.00 .. 0.31]
1221-> TYR 64 HN - PHE 65 HN [ 1.80 3.19] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.27 0.00 - 2 [ 0.07 .. 0.27]
1255-> GLY 67 HN - GLY 68 HA* [ 1.80 3.85] 0.04 0.15 0.35 0.00 0.00 0.00 0.04 0.04 0.00 0.25 0.07 0.13 0.14 0.00 0.27 0.00 0.00 0.21 0.12 0.00 - 13 [ 0.00 .. 0.35]
1279-> LEU 71 HA - GLU 72 HN [ 1.80 3.19] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.30 0.00 - 2 [ 0.05 .. 0.30]
1318-> PHE 49 O - THR 21 HN [ 1.80 2.53] 0.00 0.00 0.00 0.00 0.09 0.01 0.00 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.05 0.00 0.05 0.00 0.00 0.00 - 5 [ 0.01 .. 0.11]
1320-> THR 52 O - VAL 20 HN [ 1.80 2.53] 0.00 0.00 0.00 0.06 0.10 0.00 0.10 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.09 0.08 0.13 0.00 0.06 0.13 - 10 [ 0.00 .. 0.13]
1322-> VAL 54 O - LEU 18 HN [ 1.80 2.53] 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.14 0.00 0.00 0.00 0.00 - 4 [ 0.01 .. 0.14]
-------------------------------------------
Number of Violations greater than 0.10 12 7 7 6 6 4 7 6 9 7 10 6 9 10 10 7 11 11 12 7
-------------------------------------------
---- 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: 6 4 4 4 3 3 4 3 5 4 6 3 8 8 7 4 7 5 7 4 4.95
0.2 - 0.5 ang: 3 2 2 0 2 0 1 1 2 2 1 1 0 0 2 3 2 4 3 1 1.60
> 0.5 ang: 3 1 1 2 1 1 2 2 2 1 3 2 1 2 1 0 2 2 2 2 1.65
Total : 43 27 30 36 30 26 33 29 37 36 26 27 23 33 31 28 28 33 33 21 30.50
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 : 0.856 0.659 0.840 0.680 0.730 0.818 0.630 1.000 0.919 0.576 0.883 0.740 0.663 0.813 0.847 0.367 0.577 0.836 0.720 0.670 1.000
Max Intra Viol : 0.005 0.000 0.000 0.019 0.011 0.029 0.000 0.029 0.316 0.084 0.039 0.018 0.000 0.019 0.051 0.000 0.000 0.031 0.000 0.000 0.316
Max Seque Viol : 0.588 0.659 0.346 0.680 0.730 0.818 0.630 0.749 0.919 0.576 0.573 0.740 0.160 0.813 0.847 0.367 0.577 0.797 0.670 0.670 0.919
Max Medium Viol : 0.856 0.296 0.097 0.054 0.059 0.150 0.078 0.109 0.082 0.150 0.052 0.108 0.166 0.054 0.091 0.306 0.128 0.259 0.165 0.253 0.856
Max Long Viol : 0.637 0.147 0.840 0.649 0.253 0.092 0.310 1.000 0.678 0.234 0.883 0.607 0.663 0.713 0.262 0.137 0.516 0.836 0.720 0.507 1.000
Average Violation : 0.003 0.002 0.002 0.002 0.002 0.001 0.002 0.002 0.003 0.002 0.003 0.002 0.002 0.003 0.002 0.002 0.003 0.003 0.003 0.002 0.00229
Avge Intra Viol : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.00010
Avge Seque Viol : 0.003 0.002 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.000 0.001 0.001 0.001 0.001 0.001 0.001 0.002 0.001 0.001 0.00111
Avge Mediu Viol : 0.006 0.005 0.004 0.005 0.006 0.005 0.007 0.005 0.006 0.005 0.005 0.007 0.003 0.007 0.007 0.004 0.006 0.008 0.009 0.004 0.00581
Avge Long Viol : 0.006 0.002 0.006 0.005 0.003 0.001 0.004 0.006 0.005 0.003 0.007 0.003 0.004 0.005 0.004 0.003 0.006 0.005 0.004 0.004 0.00430
RMS Violation : 0.038 0.024 0.028 0.028 0.024 0.024 0.026 0.036 0.035 0.021 0.035 0.029 0.022 0.032 0.027 0.018 0.029 0.036 0.032 0.026 0.02882
RMS Intra : 0.000 0.000 0.000 0.001 0.001 0.002 0.000 0.001 0.016 0.004 0.002 0.001 0.000 0.001 0.003 0.000 0.000 0.002 0.000 0.000 0.00379
RMS Sequential : 0.043 0.022 0.008 0.005 0.005 0.011 0.006 0.006 0.007 0.011 0.004 0.008 0.013 0.006 0.006 0.016 0.007 0.015 0.011 0.013 0.01409
RMS Medium range : 0.050 0.048 0.031 0.049 0.054 0.055 0.056 0.053 0.065 0.043 0.042 0.055 0.019 0.058 0.062 0.032 0.050 0.060 0.058 0.047 0.05050
RMS Long range : 0.044 0.013 0.053 0.040 0.020 0.008 0.024 0.061 0.043 0.017 0.064 0.036 0.040 0.045 0.021 0.016 0.042 0.053 0.044 0.033 0.03921
Final --global-- Summary for 20 models, 1326 NOEs/model, 26520 NOEs total
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Summ of viol : 60.689
Summ sq. viol : 22.021
Maximum viol : 1.000
Average viol : 0.00229
RMSD viol : 0.02882
Std. Dev. viol : 0.02872
RMS Intra : 0.00379
RMS Seque : 0.01409
RMS Medi : 0.05050
RMS Long : 0.03921
table of dihedral angle constraints violations
14-> [SER A 10] PSI 81.4 -178.6 0.0 0.0 0.0 0.0 0.0 0.0 2.1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 1 [ 0.0 .. 2.1]
19-> [LEU A 18] PHI -176.0 -96.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.1 0.0 0.0 0.0 0.0 - 1 [ 0.0 .. 1.1]
45-> [VAL A 35] PHI -152.4 -72.4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.3 0.0 6.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 2 [ 0.0 .. 6.0]
73-> [GLU A 61] PHI -164.1 -84.0 0.0 0.0 0.0 0.0 5.1 0.0 7.8 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.9 0.0 - 3 [ 0.0 .. 7.8]
---- ACOSummary Of Residual ACO Constraint Violations ----
Mod 1 Mod 2 Mod 3 Mod 4 Mod 5 Mod 6 Mod 7 Mod 8 Mod 9 Mod 10 Mod 11 Mod 12 Mod 13 Mod 14 Mod 15 Mod 16 Mod 17 Mod 18 Mod 19 Mod 20 Averages
~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~~~~~~
1 - 10. degrees : 0 0 0 0 1 0 2 0 0 0 1 0 1 0 0 1 0 0 1 0 0.35
> 10. degrees : 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.00
Total : 0 0 0 1 1 0 2 0 0 0 1 0 1 0 0 1 1 0 1 0 0.45
Minimum Violation : 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00
Maximum Violation : 0.0 0.0 0.0 0.5 5.1 0.0 7.8 0.0 0.0 0.0 3.3 0.0 6.0 0.0 0.0 1.1 0.6 0.0 3.9 0.0 7.85
Max PHI Viol : 0.0 0.0 0.0 0.5 5.1 0.0 7.8 0.0 0.0 0.0 3.3 0.0 6.0 0.0 0.0 1.1 0.0 0.0 3.9 0.0 7.85
Max PSI Viol : 0.0 0.0 0.0 0.0 0.0 0.0 2.1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.6 0.0 0.0 0.0 2.13
Average Violation : 0.0 0.0 0.0 0.0 0.1 0.0 0.1 0.0 0.0 0.0 0.0 0.0 0.1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.019
Avge PHI Viol : 0.000 0.000 0.000 0.116 0.353 0.000 0.438 0.000 0.000 0.000 0.282 0.000 0.381 0.000 0.000 0.161 0.000 0.000 0.308 0.000 0.184
Avge PSI Viol : 0.000 0.000 0.000 0.000 0.000 0.000 0.231 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.118 0.000 0.000 0.000 0.058
RMS Violation : 0.000 0.000 0.000 0.061 0.566 0.000 0.904 0.000 0.000 0.000 0.362 0.000 0.662 0.000 0.000 0.118 0.062 0.000 0.431 0.000 0.309
RMS PHI Viol : 0.000 0.000 0.000 0.086 0.796 0.000 1.226 0.000 0.000 0.000 0.508 0.000 0.930 0.000 0.000 0.166 0.000 0.000 0.606 0.000 0.428
RMS PSI Viol : 0.000 0.000 0.000 0.000 0.000 0.000 0.336 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.089 0.000 0.000 0.000 0.078
Final --global-- Summary for 20 models, 81 ACOs/model, 1620 ACOs total
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Summ. Viol. : 30.33
Summ. Sq. Viol. : 154.96
Max. Viol. : 7.849
Avg. Viol. : 0.01872
RMS Viol. : 0.30928
Std. Dev. Viol. : 0.30872
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 0.964 0.999 0.998 0.695
ASN A 2 0.991 0.996 0.930 0.944 2 2
LEU A 3 0.997 0.991 0.999 0.999 3 3
THR A 4 0.997 0.996 1.000 4 4
VAL A 5 0.997 0.997 1.000 5 5
ASN A 6 0.999 1.000 0.947 0.213 6 6
GLY A 7 0.998 0.999 7 7
LYS A 8 0.997 0.946 1.000 1.000 1.000 1.000 8 8
PRO A 9 0.991 0.996 0.903 0.819 9 9
SER A 10 0.992 0.965 0.674 10 10
THR A 11 0.986 0.998 1.000 11 11
VAL A 12 0.993 0.967 0.659 12 12
ASP A 13 0.888 0.934 0.586 0.964 13
GLY A 14 0.881 0.801 14
ALA A 15 0.703 0.883
GLU A 16 0.954 0.619 0.930 0.999 0.999
SER A 17 0.512 0.941 0.784
LEU A 18 0.964 0.995 0.555 0.587 18 18
ASN A 19 0.995 0.995 0.493 0.957 19 19
VAL A 20 0.998 0.999 1.000 20 20
THR A 21 0.999 0.999 1.000 21 21
GLU A 22 0.998 0.999 1.000 0.465 0.939 22 22
LEU A 23 0.997 0.994 0.815 0.737 23 23
LEU A 24 0.999 0.998 0.894 0.714 24 24
SER A 25 0.999 0.998 0.832 25 25
ALA A 26 0.999 0.999 26 26
LEU A 27 0.998 0.997 0.936 0.926 27 27
LYS A 28 0.999 0.998 0.999 0.928 1.000 0.999 28 28
VAL A 29 0.992 0.992 0.933 29 29
ALA A 30 0.981 0.367
GLN A 31 0.417 0.858 0.999 0.584 0.737
ALA A 32 0.979 0.981 32 32
GLU A 33 0.990 0.986 0.070 0.632 0.885 33 33
TYR A 34 0.991 0.958 0.995 0.102 34 34
VAL A 35 0.947 0.986 0.600 35 35
THR A 36 0.977 0.989 1.000 36 36
VAL A 37 0.993 0.992 0.925 37 37
GLU A 38 0.987 0.973 0.380 0.999 0.975 38 38
LEU A 39 0.998 0.997 0.717 0.743 39 39
ASN A 40 0.999 0.999 0.999 0.874 40 40
GLY A 41 0.999 0.995 41 41
GLU A 42 0.981 0.998 0.808 0.999 1.000 42 42
VAL A 43 0.997 0.999 1.000 43 43
LEU A 44 0.995 0.996 0.923 0.687 44 44
GLU A 45 0.978 0.982 0.866 1.000 0.984 45 45
ARG A 46 0.995 0.993 0.156 0.997 0.719 0.754 1.000 46 46
GLU A 47 0.996 0.997 1.000 1.000 1.000 47 47
ALA A 48 0.994 0.995 48 48
PHE A 49 0.999 0.993 0.998 0.992 49 49
ASP A 50 0.992 0.998 0.939 0.887 50 50
ALA A 51 0.991 0.926 51 51
THR A 52 0.920 0.997 1.000 52 52
THR A 53 0.996 0.999 1.000 53 53
VAL A 54 0.996 0.997 1.000 54 54
LYS A 55 0.987 0.949 0.495 0.998 0.999 0.926 55 55
ASP A 56 0.909 0.963 0.997 0.689 56 56
GLY A 57 0.947 0.967 57 57
ASP A 58 0.959 0.986 0.772 0.944 58 58
ALA A 59 0.984 0.949 59 59
VAL A 60 0.975 0.953 0.926 60 60
GLU A 61 0.970 0.983 0.999 0.748 0.931 61 61
PHE A 62 0.956 0.989 0.717 0.594 62 62
LEU A 63 0.935 0.934 0.597 0.865 63 63
TYR A 64 0.063 0.918 0.919 0.834
PHE A 65 0.594 0.270 0.614 0.989
MET A 66 0.427 0.567 0.242 0.124 0.261
GLY A 67 0.623 0.740
GLY A 68 0.081 0.073
GLY A 69 0.390 0.540
LYS A 70 0.439 0.844 0.574 0.937 0.936 0.930
LEU A 71 0.685 0.604 0.725 0.653
GLU A 72 0.725 0.420 0.577 0.723 0.951
HIS A 73 0.550 0.358 0.309 0.157
HIS A 74 0.561 0.538 0.319 0.553
HIS A 75 0.606 0.828 0.564 0.567
HIS A 76 0.672 0.773 0.579 0.301
HIS A 77 0.974 0.988 0.416 0.816 77 77
HIS A 78 0.989 0.871 0.902
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 `GMR137_R3Cons_em_bcr3.pdb'
>
> Kabsch RMSD of backbone atoms in res. A[2..12],A[18..29],A[32..63],for model 1 is: 0.743
> Kabsch RMSD of backbone atoms in res. A[2..12],A[18..29],A[32..63],for model 2 is: 0.467
> Kabsch RMSD of backbone atoms in res. A[2..12],A[18..29],A[32..63],for model 3 is: 0.677
> Kabsch RMSD of backbone atoms in res. A[2..12],A[18..29],A[32..63],for model 4 is: 0.469
> Kabsch RMSD of backbone atoms in res. A[2..12],A[18..29],A[32..63],for model 5 is: 0.617
> Kabsch RMSD of backbone atoms in res. A[2..12],A[18..29],A[32..63],for model 6 is: 0.577
> Kabsch RMSD of backbone atoms in res. A[2..12],A[18..29],A[32..63],for model 7 is: 0.585
> Kabsch RMSD of backbone atoms in res. A[2..12],A[18..29],A[32..63],for model 8 is: 0.838
> Kabsch RMSD of backbone atoms in res. A[2..12],A[18..29],A[32..63],for model 9 is: 0.782
> Kabsch RMSD of backbone atoms in res. A[2..12],A[18..29],A[32..63],for model 10 is: 0.779
> Kabsch RMSD of backbone atoms in res. A[2..12],A[18..29],A[32..63],for model 11 is: 0.556
> Kabsch RMSD of backbone atoms in res. A[2..12],A[18..29],A[32..63],for model 12 is: 0.531
> Kabsch RMSD of backbone atoms in res. A[2..12],A[18..29],A[32..63],for model 13 is: 0.566
> Kabsch RMSD of backbone atoms in res. A[2..12],A[18..29],A[32..63],for model 14 is: 0.596
> Kabsch RMSD of backbone atoms in res. A[2..12],A[18..29],A[32..63],for model 15 is: 0.667
> Kabsch RMSD of backbone atoms in res. A[2..12],A[18..29],A[32..63],for model 16 is: 0.767
> Kabsch RMSD of backbone atoms in res. A[2..12],A[18..29],A[32..63],for model 17 is: 0.725
> Kabsch RMSD of backbone atoms in res. A[2..12],A[18..29],A[32..63],for model 18 is: 0.407 (*)
> Kabsch RMSD of backbone atoms in res. A[2..12],A[18..29],A[32..63],for model 19 is: 0.450
> Kabsch RMSD of backbone atoms in res. A[2..12],A[18..29],A[32..63],for model 20 is: 0.887
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[2..12],[18..29],[32..63], is: 0.634
> Range of RMSD values to reference struct. is 0.407 to 0.887
> Kabsch RMSD of heavy atoms in res. A[2..12],A[18..29],A[32..63],for model 1 is: 1.028
> Kabsch RMSD of heavy atoms in res. A[2..12],A[18..29],A[32..63],for model 2 is: 0.715
> Kabsch RMSD of heavy atoms in res. A[2..12],A[18..29],A[32..63],for model 3 is: 0.871
> Kabsch RMSD of heavy atoms in res. A[2..12],A[18..29],A[32..63],for model 4 is: 0.790
> Kabsch RMSD of heavy atoms in res. A[2..12],A[18..29],A[32..63],for model 5 is: 0.888
> Kabsch RMSD of heavy atoms in res. A[2..12],A[18..29],A[32..63],for model 6 is: 0.894
> Kabsch RMSD of heavy atoms in res. A[2..12],A[18..29],A[32..63],for model 7 is: 1.177
> Kabsch RMSD of heavy atoms in res. A[2..12],A[18..29],A[32..63],for model 8 is: 1.289
> Kabsch RMSD of heavy atoms in res. A[2..12],A[18..29],A[32..63],for model 9 is: 1.176
> Kabsch RMSD of heavy atoms in res. A[2..12],A[18..29],A[32..63],for model 10 is: 1.107
> Kabsch RMSD of heavy atoms in res. A[2..12],A[18..29],A[32..63],for model 11 is: 0.901
> Kabsch RMSD of heavy atoms in res. A[2..12],A[18..29],A[32..63],for model 12 is: 0.852
> Kabsch RMSD of heavy atoms in res. A[2..12],A[18..29],A[32..63],for model 13 is: 0.850
> Kabsch RMSD of heavy atoms in res. A[2..12],A[18..29],A[32..63],for model 14 is: 0.945
> Kabsch RMSD of heavy atoms in res. A[2..12],A[18..29],A[32..63],for model 15 is: 0.895
> Kabsch RMSD of heavy atoms in res. A[2..12],A[18..29],A[32..63],for model 16 is: 1.153
> Kabsch RMSD of heavy atoms in res. A[2..12],A[18..29],A[32..63],for model 17 is: 0.980
> Kabsch RMSD of heavy atoms in res. A[2..12],A[18..29],A[32..63],for model 18 is: 0.701
> Kabsch RMSD of heavy atoms in res. A[2..12],A[18..29],A[32..63],for model 19 is: 0.691 (*)
> Kabsch RMSD of heavy atoms in res. A[2..12],A[18..29],A[32..63],for model 20 is: 1.130
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[2..12],[18..29],[32..63], is: 0.952
> Range of RMSD values to reference struct. is 0.691 to 1.289
Text report of backbone RMSD for entire protein
> Kabsch RMSD of backb atoms in res. *[1..78],for model 1 is: 6.172
> Kabsch RMSD of backb atoms in res. *[1..78],for model 2 is: 4.188
> Kabsch RMSD of backb atoms in res. *[1..78],for model 3 is: 5.897
> Kabsch RMSD of backb atoms in res. *[1..78],for model 4 is: 6.146
> Kabsch RMSD of backb atoms in res. *[1..78],for model 5 is: 5.068
> Kabsch RMSD of backb atoms in res. *[1..78],for model 6 is: 3.935
> Kabsch RMSD of backb atoms in res. *[1..78],for model 7 is: 4.230
> Kabsch RMSD of backb atoms in res. *[1..78],for model 8 is: 4.419
> Kabsch RMSD of backb atoms in res. *[1..78],for model 9 is: 5.115
> Kabsch RMSD of backb atoms in res. *[1..78],for model 10 is: 6.299
> Kabsch RMSD of backb atoms in res. *[1..78],for model 11 is: 3.164
> Kabsch RMSD of backb atoms in res. *[1..78],for model 12 is: 5.931
> Kabsch RMSD of backb atoms in res. *[1..78],for model 13 is: 5.277
> Kabsch RMSD of backb atoms in res. *[1..78],for model 14 is: 5.258
> Kabsch RMSD of backb atoms in res. *[1..78],for model 15 is: 3.730
> Kabsch RMSD of backb atoms in res. *[1..78],for model 16 is: 5.504
> Kabsch RMSD of backb atoms in res. *[1..78],for model 17 is: 5.700
> Kabsch RMSD of backb atoms in res. *[1..78],for model 18 is: 3.800
> Kabsch RMSD of backb atoms in res. *[1..78],for model 19 is: 3.591
> Kabsch RMSD of backb atoms in res. *[1..78],for model 20 is: 2.892 (*)
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[1..78], is: 4.816
> Range of RMSD values to reference struct. is 2.892 to 6.299
Text report of heavy atom RMSD for entire protein
> Kabsch RMSD of heavy atoms in res. *[1..78],for model 1 is: 6.844
> Kabsch RMSD of heavy atoms in res. *[1..78],for model 2 is: 4.881
> Kabsch RMSD of heavy atoms in res. *[1..78],for model 3 is: 6.512
> Kabsch RMSD of heavy atoms in res. *[1..78],for model 4 is: 6.862
> Kabsch RMSD of heavy atoms in res. *[1..78],for model 5 is: 5.732
> Kabsch RMSD of heavy atoms in res. *[1..78],for model 6 is: 4.804
> Kabsch RMSD of heavy atoms in res. *[1..78],for model 7 is: 4.933
> Kabsch RMSD of heavy atoms in res. *[1..78],for model 8 is: 5.086
> Kabsch RMSD of heavy atoms in res. *[1..78],for model 9 is: 5.943
> Kabsch RMSD of heavy atoms in res. *[1..78],for model 10 is: 7.092
> Kabsch RMSD of heavy atoms in res. *[1..78],for model 11 is: 3.727
> Kabsch RMSD of heavy atoms in res. *[1..78],for model 12 is: 6.520
> Kabsch RMSD of heavy atoms in res. *[1..78],for model 13 is: 5.787
> Kabsch RMSD of heavy atoms in res. *[1..78],for model 14 is: 5.841
> Kabsch RMSD of heavy atoms in res. *[1..78],for model 15 is: 4.386
> Kabsch RMSD of heavy atoms in res. *[1..78],for model 16 is: 6.491
> Kabsch RMSD of heavy atoms in res. *[1..78],for model 17 is: 6.462
> Kabsch RMSD of heavy atoms in res. *[1..78],for model 18 is: 4.304
> Kabsch RMSD of heavy atoms in res. *[1..78],for model 19 is: 4.144
> Kabsch RMSD of heavy atoms in res. *[1..78],for model 20 is: 3.494 (*)
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[1..78], is: 5.492
> Range of RMSD values to reference struct. is 3.494 to 7.092
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 4.8 0.7 0.7
All heavy atoms 5.5 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 >>>----------+
| |
| GMR137_R3Cons_em_bcr3_020.rin 0.0 1140 residues |
| |
*| Ramachandran plot: 95.0% core 4.8% allow 0.1% gener 0.1% disall |
| |
+| All Ramachandrans: 12 labelled residues (out of1120) |
+| Chi1-chi2 plots: 6 labelled residues (out of 620) |
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
Ramachandran analysis for each residue from Molprobity
Chi1-Chi2 Plots for each residue
JPEG for residue Chi1-Chi2 Plots - page $num_n
JPEG for residue Chi1-Chi2 Plots - page $num_n
Procheck G-factors for phi-psi for each residue
JPEG image for residue phi-psi G-factors
Table of Procheck G-factors for phi-psi for ordered residues
#phipsi_gfactor
#Residue\Model average
2 -0.11
3 -0.68
4 -0.45
5 0.04
6 0.48
7 1.07
8 -0.55
9 -0.65
10 -0.10
11 0.33
12 -0.26
13 -0.46
18 -1.00
19 -0.70
20 0.86
21 0.82
22 0.77
23 0.89
24 0.95
25 1.08
26 0.81
27 -0.52
28 -1.08
29 -0.46
32 0.26
33 0.03
34 -0.92
35 -0.44
36 -0.10
37 -0.13
38 -0.68
39 -0.32
40 0.48
41 1.00
42 -1.16
43 -0.71
44 -0.23
45 -1.23
46 0.24
47 0.08
48 -0.30
49 0.44
50 -0.03
51 -0.46
52 -0.03
53 0.32
54 0.38
55 -1.09
56 -1.79
57 -0.75
58 -1.04
59 -1.70
60 -0.45
61 -0.71
62 -0.32
63 -0.73
#Reported_Model_Average -0.197
#Overall_Average_Reported -0.197
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
1 -0.17
2 0.32
3 0.05
4 0.15
5 0.32
6 0.54
7 1.07
8 0.33
9 -0.65
10 0.02
11 0.37
12 0.04
13 0.01
18 -0.92
19 -0.06
20 0.81
21 0.62
22 0.83
23 0.67
24 0.70
25 0.83
26 0.81
27 0.16
28 0.00
29 0.10
32 0.26
33 0.19
34 -0.38
35 -0.39
36 0.31
37 -0.19
38 -0.17
39 0.07
40 0.83
41 1.00
42 -0.15
43 0.02
44 0.10
45 -0.04
46 0.37
47 0.67
48 -0.30
49 -0.35
50 0.24
51 -0.46
52 0.29
53 0.62
54 0.52
55 -0.27
56 -1.02
57 -0.75
58 -0.45
59 -1.70
60 -0.74
61 0.14
62 -0.32
63 -0.81
#Reported_Model_Average 0.072
#Overall_Average_Reported 0.072
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
1 1.00 0.91 1.00 1.00 1.00 1.00 1.00 1.00 0.91 1.00 1.00 1.00 1.00 0.91 1.00 1.00 1.00 0.91 1.00 0.91
2 0.01 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
3 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
4 0.79 0.79 0.79 0.79 0.95 0.79 0.79 0.79 0.79 0.79 0.95 0.79 0.79 0.79 0.95 0.95 0.95 0.79 0.79 0.95
5 0.44 0.16 0.44 0.44 0.08 0.44 0.44 0.44 0.08 0.71 0.44 0.44 0.08 0.16 0.44 0.44 0.44 0.44 0.44 0.08
6 -0.26 -0.26 -0.26 0.51 0.51 -0.26 0.51 0.51 0.51 0.51 0.51 -0.26 -0.26 0.51 0.51 0.51 0.51 0.51 0.51 -0.26
7 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
8 -1.54 0.55 -1.54 0.55 -1.54 0.55 -1.54 -1.54 0.55 0.55 0.55 -1.54 -1.54 0.55 0.55 -1.54 -1.54 0.55 0.55 -1.54
9 -0.88 -0.88 -0.88 -0.88 -0.88 -0.88 -0.88 -0.88 -0.88 -0.88 -1.01 -0.88 -0.88 -0.88 -0.88 -0.88 -0.88 -0.88 -0.88 -0.88
10 0.49 0.49 0.49 0.49 0.49 0.49 0.65 0.49 0.49 0.49 0.65 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.65
11 0.79 0.79 0.79 0.79 -0.17 0.79 0.79 0.79 0.79 -0.17 -0.17 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79
12 1.00 1.00 1.00 1.00 1.00 1.00 -0.09 1.00 -0.09 -0.09 -0.09 -0.09 -0.09 1.00 1.00 1.00 0.66 1.00 0.66 -0.09
13 0.34 0.34 0.23 0.23 0.51 0.51 0.23 0.23 0.51 0.23 0.23 0.23 0.23 0.23 0.51 0.51 0.51 0.23 0.23 0.23
18 0.14 0.36 0.36 -0.81 0.14 0.36 0.14 0.36 0.36 -0.81 1.07 1.07 0.36 0.36 0.14 0.36 0.36 0.36 -0.81 0.36
19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
20 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
21 -0.13 0.39 0.39 -0.13 -0.13 0.39 -0.13 -0.13 -0.13 -0.13 -0.13 -0.13 -0.13 -0.13 -0.13 -0.13 -0.13 -0.13 -0.13 -0.13
22 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62
23 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30
24 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
25 0.16 0.16 0.16 0.16 0.16 0.16 0.16 -0.38 0.16 0.16 -0.38 -0.38 0.16 0.16 0.16 -0.38 0.16 0.16 -0.38 0.16
26 -0.02 0.76 0.76 0.76 -0.02 0.76 0.76 0.76 -0.02 0.76 0.44 0.76 0.44 0.76 -0.02 0.76 0.44 0.76 0.76 0.44
27 -0.30 1.30 1.30 -0.30 0.71 -0.30 1.30 0.71 0.16 1.30 1.30 -0.30 -0.30 1.30 1.30 1.30 1.30 -0.30 -0.30 -0.30
28 -0.10 0.47 0.47 0.47 0.47 -0.10 0.47 -0.10 -0.10 -0.10 0.47 -0.10 -0.10 -0.10 0.47 0.47 0.47 0.47 0.47 0.47
29 -0.09 -0.09 -0.09 1.00 1.00 -0.09 1.00 -0.09 0.66 1.00 1.00 -0.09 -0.09 1.00 1.00 1.00 1.00 0.66 1.00 0.66
32 -0.25 0.14 0.14 0.49 -0.25 0.49 -0.25 -0.25 0.49 0.14 -0.25 0.49 0.49 -0.25 0.49 0.14 -0.25 -0.25 -0.25 0.14
33 0.28 0.28 0.28 0.28 0.28 0.28 0.04 0.04 0.28 0.04 0.28 0.28 0.28 0.28 0.28 0.04 0.04 0.28 0.28 0.28
34 -0.43 -0.43 -0.43 -0.43 -0.43 -0.43 -0.43 -0.43 -0.43 -0.43 -0.43 -0.43 -0.43 -1.04 -0.43 -0.43 -0.43 -0.43 -0.43 -1.04
35 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.66 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
36 0.55 0.55 0.55 0.08 0.08 0.55 0.08 0.55 0.55 0.08 0.55 0.55 0.55 0.08 0.55 0.55 0.08 0.55 0.55 0.55
37 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
38 -0.42 -0.42 0.41 0.41 0.41 -0.42 -0.68 -0.42 -0.20 -0.68 0.41 -0.42 0.41 0.41 0.41 -0.42 -0.20 -0.42 0.41 0.41
39 0.36 0.14 0.36 0.36 1.07 0.14 0.36 0.14 -1.33 0.36 0.36 0.36 0.36 0.14 1.07 1.07 0.36 0.14 0.36 0.36
40 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.41 0.51 0.51
41 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
42 -0.37 0.41 -0.37 0.41 -0.37 0.41 -0.37 -0.37 -0.37 -0.37 -0.37 -0.37 0.41 -0.37 0.41 -0.37 -0.37 -0.37 0.41 -0.37
43 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
44 1.07 0.36 0.36 0.36 0.36 0.14 0.36 0.36 0.36 0.36 0.36 0.36 0.36 0.36 0.36 0.36 0.36 0.36 0.36 0.36
45 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.28 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04
46 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 -0.41 0.24 0.24 0.24 0.24 0.24 -0.41 0.24 0.24 0.24 0.24
47 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04
48 0.76 0.44 0.44 0.76 0.44 -0.02 -0.02 -0.02 0.76 0.44 0.44 -0.02 0.76 0.44 0.44 0.76 0.76 0.76 -0.02 0.76
49 -0.22 0.87 0.87 -0.22 -0.22 0.87 0.87 0.87 -0.22 -0.22 -0.22 -0.22 -0.22 0.87 0.87 -0.22 -0.22 -0.22 -0.22 -0.22
50 0.44 0.29 0.44 0.29 0.29 0.29 0.29 0.44 0.44 0.29 0.29 0.29 0.44 0.29 0.44 0.44 0.44 0.44 0.44 0.29
51 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44
52 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55
53 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79
54 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
55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55
56 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51
57 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
58 -0.03 -0.61 -0.03 -0.61 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.61 -0.61 -0.03 -0.03 -0.03 -0.03 -0.61 -0.61
59 -0.52 -0.52 -0.52 0.14 0.14 -0.52 -0.52 -0.52 -0.52 -0.52 -0.52 -0.52 -0.52 -0.52 0.14 -0.52 -0.52 -0.52 -0.52 0.14
60 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
61 0.41 0.41 -0.42 0.41 0.41 0.41 -0.42 0.41 -0.42 -0.42 0.41 0.41 0.41 0.41 0.41 0.41 -0.42 0.41 0.41 0.41
62 0.96 0.96 0.96 1.32 1.32 0.96 0.96 0.96 1.32 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96
63 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.33 0.29 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.33 -0.68 -0.68
#Reported_Model_Average 0.357 0.457 0.428 0.457 0.416 0.433 0.382 0.390 0.392 0.362 0.439 0.335 0.360 0.444 0.537 0.433 0.404 0.433 0.408 0.366
#Overall_Average_Reported 0.412
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
1 1.00 0.91 1.00 1.00 1.00 1.00 1.00 1.00 0.91 1.00 1.00 1.00 1.00 0.91 1.00 1.00 1.00 0.91 1.00 0.91
2 0.01 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
3 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
4 0.79 0.79 0.79 0.79 0.95 0.79 0.79 0.79 0.79 0.79 0.95 0.79 0.79 0.79 0.95 0.95 0.95 0.79 0.79 0.95
5 0.44 0.16 0.44 0.44 0.08 0.44 0.44 0.44 0.08 0.71 0.44 0.44 0.08 0.16 0.44 0.44 0.44 0.44 0.44 0.08
6 -0.26 -0.26 -0.26 0.51 0.51 -0.26 0.51 0.51 0.51 0.51 0.51 -0.26 -0.26 0.51 0.51 0.51 0.51 0.51 0.51 -0.26
7 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
8 -1.54 0.55 -1.54 0.55 -1.54 0.55 -1.54 -1.54 0.55 0.55 0.55 -1.54 -1.54 0.55 0.55 -1.54 -1.54 0.55 0.55 -1.54
9 -0.88 -0.88 -0.88 -0.88 -0.88 -0.88 -0.88 -0.88 -0.88 -0.88 -1.01 -0.88 -0.88 -0.88 -0.88 -0.88 -0.88 -0.88 -0.88 -0.88
10 0.49 0.49 0.49 0.49 0.49 0.49 0.65 0.49 0.49 0.49 0.65 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.65
11 0.79 0.79 0.79 0.79 -0.17 0.79 0.79 0.79 0.79 -0.17 -0.17 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79
12 1.00 1.00 1.00 1.00 1.00 1.00 -0.09 1.00 -0.09 -0.09 -0.09 -0.09 -0.09 1.00 1.00 1.00 0.66 1.00 0.66 -0.09
13 0.34 0.34 0.23 0.23 0.51 0.51 0.23 0.23 0.51 0.23 0.23 0.23 0.23 0.23 0.51 0.51 0.51 0.23 0.23 0.23
18 0.14 0.36 0.36 -0.81 0.14 0.36 0.14 0.36 0.36 -0.81 1.07 1.07 0.36 0.36 0.14 0.36 0.36 0.36 -0.81 0.36
19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
20 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
21 -0.13 0.39 0.39 -0.13 -0.13 0.39 -0.13 -0.13 -0.13 -0.13 -0.13 -0.13 -0.13 -0.13 -0.13 -0.13 -0.13 -0.13 -0.13 -0.13
22 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62
23 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30
24 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
25 0.16 0.16 0.16 0.16 0.16 0.16 0.16 -0.38 0.16 0.16 -0.38 -0.38 0.16 0.16 0.16 -0.38 0.16 0.16 -0.38 0.16
26 -0.02 0.76 0.76 0.76 -0.02 0.76 0.76 0.76 -0.02 0.76 0.44 0.76 0.44 0.76 -0.02 0.76 0.44 0.76 0.76 0.44
27 -0.30 1.30 1.30 -0.30 0.71 -0.30 1.30 0.71 0.16 1.30 1.30 -0.30 -0.30 1.30 1.30 1.30 1.30 -0.30 -0.30 -0.30
28 -0.10 0.47 0.47 0.47 0.47 -0.10 0.47 -0.10 -0.10 -0.10 0.47 -0.10 -0.10 -0.10 0.47 0.47 0.47 0.47 0.47 0.47
29 -0.09 -0.09 -0.09 1.00 1.00 -0.09 1.00 -0.09 0.66 1.00 1.00 -0.09 -0.09 1.00 1.00 1.00 1.00 0.66 1.00 0.66
32 -0.25 0.14 0.14 0.49 -0.25 0.49 -0.25 -0.25 0.49 0.14 -0.25 0.49 0.49 -0.25 0.49 0.14 -0.25 -0.25 -0.25 0.14
33 0.28 0.28 0.28 0.28 0.28 0.28 0.04 0.04 0.28 0.04 0.28 0.28 0.28 0.28 0.28 0.04 0.04 0.28 0.28 0.28
34 -0.43 -0.43 -0.43 -0.43 -0.43 -0.43 -0.43 -0.43 -0.43 -0.43 -0.43 -0.43 -0.43 -1.04 -0.43 -0.43 -0.43 -0.43 -0.43 -1.04
35 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 0.66 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
36 0.55 0.55 0.55 0.08 0.08 0.55 0.08 0.55 0.55 0.08 0.55 0.55 0.55 0.08 0.55 0.55 0.08 0.55 0.55 0.55
37 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
38 -0.42 -0.42 0.41 0.41 0.41 -0.42 -0.68 -0.42 -0.20 -0.68 0.41 -0.42 0.41 0.41 0.41 -0.42 -0.20 -0.42 0.41 0.41
39 0.36 0.14 0.36 0.36 1.07 0.14 0.36 0.14 -1.33 0.36 0.36 0.36 0.36 0.14 1.07 1.07 0.36 0.14 0.36 0.36
40 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.41 0.51 0.51
41 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
42 -0.37 0.41 -0.37 0.41 -0.37 0.41 -0.37 -0.37 -0.37 -0.37 -0.37 -0.37 0.41 -0.37 0.41 -0.37 -0.37 -0.37 0.41 -0.37
43 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
44 1.07 0.36 0.36 0.36 0.36 0.14 0.36 0.36 0.36 0.36 0.36 0.36 0.36 0.36 0.36 0.36 0.36 0.36 0.36 0.36
45 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.28 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04
46 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 -0.41 0.24 0.24 0.24 0.24 0.24 -0.41 0.24 0.24 0.24 0.24
47 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04 0.04
48 0.76 0.44 0.44 0.76 0.44 -0.02 -0.02 -0.02 0.76 0.44 0.44 -0.02 0.76 0.44 0.44 0.76 0.76 0.76 -0.02 0.76
49 -0.22 0.87 0.87 -0.22 -0.22 0.87 0.87 0.87 -0.22 -0.22 -0.22 -0.22 -0.22 0.87 0.87 -0.22 -0.22 -0.22 -0.22 -0.22
50 0.44 0.29 0.44 0.29 0.29 0.29 0.29 0.44 0.44 0.29 0.29 0.29 0.44 0.29 0.44 0.44 0.44 0.44 0.44 0.29
51 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44
52 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55
53 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79 0.79
54 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
55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55
56 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51
57 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
58 -0.03 -0.61 -0.03 -0.61 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.61 -0.61 -0.03 -0.03 -0.03 -0.03 -0.61 -0.61
59 -0.52 -0.52 -0.52 0.14 0.14 -0.52 -0.52 -0.52 -0.52 -0.52 -0.52 -0.52 -0.52 -0.52 0.14 -0.52 -0.52 -0.52 -0.52 0.14
60 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
61 0.41 0.41 -0.42 0.41 0.41 0.41 -0.42 0.41 -0.42 -0.42 0.41 0.41 0.41 0.41 0.41 0.41 -0.42 0.41 0.41 0.41
62 0.96 0.96 0.96 1.32 1.32 0.96 0.96 0.96 1.32 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96 0.96
63 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.33 0.29 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.33 -0.68 -0.68
#Reported_Model_Average 0.357 0.457 0.428 0.457 0.416 0.433 0.382 0.390 0.392 0.362 0.439 0.335 0.360 0.444 0.537 0.433 0.404 0.433 0.408 0.366
#Overall_Average_Reported 0.412
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
1.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 2 0 0 0
2.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
3.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0
4.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
5.000 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0
6.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
7.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
8.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
9.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
10.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
11.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
12.000 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0
13.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
18.000 0 4 0 0 5 0 1 0 0 1 6 6 0 6 6 0 2 4 0 2
19.000 1 1 1 1 0 0 0 0 0 1 0 0 1 1 1 0 1 1 1 1
20.000 1 0 0 2 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 1
21.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
22.000 0 0 0 0 1 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0
23.000 6 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
24.000 0 0 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0
25.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
26.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
27.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
28.000 0 0 0 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
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 1 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 1 0 0 0
35.000 0 0 1 0 0 0 1 1 0 0 0 0 0 2 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 1 0 0 0 1 0 0 0 0 0 0 3 0 0 0 0 0 0
38.000 0 0 0 0 1 0 0 0 2 2 1 1 1 0 0 0 0 0 0 0
39.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0
40.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
41.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
42.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
43.000 0 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 0 0 0
44.000 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 2 0 0
45.000 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
46.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
47.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
48.000 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
49.000 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1
50.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
51.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
52.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
53.000 1 1 1 1 0 0 0 0 0 1 0 0 1 1 1 0 1 1 1 1
54.000 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0
55.000 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0
56.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0
57.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
58.000 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 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 2 5 0 2 0 0 0 2 0 0 0 0 1 2 2
61.000 0 0 0 0 0 0 0 0 1 2 0 1 0 0 0 0 0 0 0 0
62.000 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0
63.000 0 0 2 6 2 0 1 0 4 0 3 0 0 2 0 0 0 3 0 0
#Reported_Model_Average 0.228 0.105 0.140 0.211 0.175 0.088 0.193 0.018 0.211 0.175 0.228 0.140 0.140 0.281 0.158 0.070 0.175 0.228 0.105 0.140
#Overall_Average_Reported 0.160
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1168:A 23 LEU O :A 23 LEU 3HD2 : -0.756: 0
: 1168:A 23 LEU C :A 23 LEU 3HD2 : -0.750: 0
: 1168:A 23 LEU CD2 :A 23 LEU C : -0.595: 0
: 1168:A 19 ASN HA :A 53 THR HA : -0.488: 0
: 1168:A 70 LYS 1HB :A 69 GLY O : -0.468: 0
: 1168:A 44 LEU 3HD1 :A 20 VAL 1HG2 : -0.442: 0
: 1168:A 34 TYR 1HB :A 31 GLN 2HB : -0.406: 0
: 1168:A 48 ALA 3HB :A 45 GLU H : -0.400: 0
#sum2 ::6.85 clashscore : 6.85 clashscore B<40
#summary::1168 atoms:1168 atoms B<40:133013 potential dots:8313.0 A^2:8 bumps:8 bumps B<40:408.1 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1168:A 18 LEU 2HD1 :A 18 LEU C : -0.532: 0
: 1168:A 18 LEU O :A 18 LEU 2HD1 : -0.527: 0
: 1168:A 19 ASN HA :A 53 THR HA : -0.438: 0
: 1168:A 74 HIS O :A 75 HIS 1HB : -0.427: 0
#sum2 ::3.42 clashscore : 3.42 clashscore B<40
#summary::1168 atoms:1168 atoms B<40:132912 potential dots:8307.0 A^2:4 bumps:4 bumps B<40:427.6 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1168:A 63 LEU N :A 63 LEU 3HD2 : -0.527: 0
: 1168:A 19 ASN HA :A 53 THR HA : -0.471: 0
: 1168:A 37 VAL 3HG1 :A 35 VAL 2HG1 : -0.455: 0
: 1168:A 12 VAL O :A 12 VAL 3HG2 : -0.443: 0
#sum2 ::3.42 clashscore : 3.42 clashscore B<40
#summary::1168 atoms:1168 atoms B<40:132923 potential dots:8308.0 A^2:4 bumps:4 bumps B<40:406.4 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1168:A 63 LEU N :A 63 LEU 3HD2 : -0.567: 0
: 1168:A 63 LEU 3HD2 :A 63 LEU H : -0.408: 0
: 1168:A 63 LEU N :A 63 LEU CD2 : -0.406: 0
: 1168:A 19 ASN HA :A 53 THR HA : -0.465: 0
: 1168:A 20 VAL O :A 24 LEU HG : -0.417: 0
: 1168:A 49 PHE HA :A 20 VAL HB : -0.404: 0
#sum2 ::5.14 clashscore : 5.14 clashscore B<40
#summary::1168 atoms:1168 atoms B<40:133029 potential dots:8314.0 A^2:6 bumps:6 bumps B<40:364.8 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1168:A 18 LEU O :A 18 LEU 2HD1 : -0.602: 0
: 1168:A 18 LEU 2HD1 :A 18 LEU C : -0.472: 0
: 1168:A 22 GLU 1HB :A 18 LEU 1HB : -0.419: 0
: 1168:A 63 LEU N :A 63 LEU 3HD2 : -0.546: 0
: 1168:A 43 VAL HA :A 38 GLU HA : -0.438: 0
#sum2 ::4.28 clashscore : 4.28 clashscore B<40
#summary::1168 atoms:1168 atoms B<40:132974 potential dots:8311.0 A^2:5 bumps:5 bumps B<40:376.1 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1168:A 31 GLN 2HB :A 34 TYR 1HB : -0.452: 0
: 1168:A 23 LEU 1HD1 :A 54 VAL HB : -0.444: 0
: 1168:A 71 LEU N :A 71 LEU 2HD1 : -0.421: 0
: 1168:A 71 LEU CD1 :A 71 LEU N : -0.411: 0
: 1168:A 60 VAL O :A 60 VAL 3HG1 : -0.410: 0
#sum2 ::4.28 clashscore : 4.28 clashscore B<40
#summary::1168 atoms:1168 atoms B<40:132829 potential dots:8302.0 A^2:5 bumps:5 bumps B<40:448.9 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1168:A 60 VAL O :A 60 VAL 3HG2 : -0.725: 0
: 1168:A 60 VAL O :A 60 VAL CG2 : -0.458: 0
: 1168:A 5 VAL 2HG2 :A 60 VAL 3HG2 : -0.429: 0
: 1168:A 18 LEU 2HB :A 22 GLU 1HB : -0.488: 0
: 1168:A 64 TYR 1HB :A 63 LEU O : -0.448: 0
: 1168:A 37 VAL 3HG1 :A 35 VAL 2HG1 : -0.405: 0
#sum2 ::5.14 clashscore : 5.14 clashscore B<40
#summary::1168 atoms:1168 atoms B<40:133041 potential dots:8315.0 A^2:6 bumps:6 bumps B<40:385.1 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1168:A 65 PHE 1HB :A 35 VAL 3HG2 : -0.403: 0
#sum2 ::0.86 clashscore : 0.86 clashscore B<40
#summary::1168 atoms:1168 atoms B<40:133013 potential dots:8313.0 A^2:1 bumps:1 bumps B<40:407.9 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1168:A 63 LEU N :A 63 LEU 3HD2 : -0.534: 0
: 1168:A 63 LEU H :A 63 LEU 3HD2 : -0.407: 0
: 1168:A 43 VAL HA :A 38 GLU 1HG : -0.452: 0
: 1168:A 61 GLU 1HB :A 38 GLU 1HB : -0.421: 0
: 1168:A 54 VAL 3HG1 :A 58 ASP 2HB : -0.443: 0
: 1168:A 60 VAL O :A 60 VAL 3HG1 : -0.426: 0
#sum2 ::5.14 clashscore : 5.14 clashscore B<40
#summary::1168 atoms:1168 atoms B<40:133054 potential dots:8316.0 A^2:6 bumps:6 bumps B<40:419.3 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1168:A 65 PHE O :A 66 MET 1HB : -0.496: 0
: 1168:A 38 GLU 2HG :A 61 GLU 1HB : -0.435: 0
: 1168:A 24 LEU 2HD1 :A 24 LEU HA : -0.435: 0
: 1168:A 61 GLU 1HB :A 38 GLU CG : -0.433: 0
: 1168:A 73 HIS O :A 74 HIS 2HB : -0.422: 0
: 1168:A 19 ASN HA :A 53 THR HA : -0.422: 0
: 1168:A 18 LEU 2HB :A 22 GLU 1HB : -0.403: 0
#sum2 ::5.99 clashscore : 5.99 clashscore B<40
#summary::1168 atoms:1168 atoms B<40:132940 potential dots:8309.0 A^2:7 bumps:7 bumps B<40:398.2 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1168:A 18 LEU O :A 18 LEU 2HD1 : -0.694: 0
: 1168:A 18 LEU 2HD1 :A 18 LEU C : -0.453: 0
: 1168:A 18 LEU C :A 18 LEU CD1 : -0.418: 0
: 1168:A 55 LYS O :A 55 LYS 2HG : -0.602: 0
: 1168:A 63 LEU N :A 63 LEU 3HD2 : -0.554: 0
: 1168:A 64 TYR 1HB :A 63 LEU O : -0.409: 0
: 1168:A 43 VAL HA :A 38 GLU HA : -0.437: 0
: 1168:A 70 LYS 1HB :A 69 GLY O : -0.426: 0
#sum2 ::6.85 clashscore : 6.85 clashscore B<40
#summary::1168 atoms:1168 atoms B<40:132989 potential dots:8312.0 A^2:8 bumps:8 bumps B<40:343.3 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1168:A 18 LEU O :A 18 LEU 2HD1 : -0.789: 0
: 1168:A 18 LEU 2HD1 :A 18 LEU C : -0.562: 0
: 1168:A 18 LEU C :A 18 LEU CD1 : -0.446: 0
: 1168:A 61 GLU 1HB :A 38 GLU CG : -0.415: 0
#sum2 ::3.42 clashscore : 3.42 clashscore B<40
#summary::1168 atoms:1168 atoms B<40:133048 potential dots:8316.0 A^2:4 bumps:4 bumps B<40:361.6 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1168:A 19 ASN HA :A 53 THR HA : -0.486: 0
: 1168:A 60 VAL O :A 60 VAL 3HG1 : -0.486: 0
: 1168:A 73 HIS 2HB :A 72 GLU O : -0.467: 0
: 1168:A 43 VAL HA :A 38 GLU HA : -0.433: 0
: 1168:A 20 VAL 1HG2 :A 44 LEU CD1 : -0.404: 0
#sum2 ::4.28 clashscore : 4.28 clashscore B<40
#summary::1168 atoms:1168 atoms B<40:133190 potential dots:8324.0 A^2:5 bumps:5 bumps B<40:396.9 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1168:A 18 LEU O :A 18 LEU 2HD1 : -0.679: 0
: 1168:A 18 LEU 2HD1 :A 18 LEU C : -0.569: 0
: 1168:A 18 LEU C :A 18 LEU CD1 : -0.415: 0
: 1168:A 63 LEU N :A 63 LEU 3HD2 : -0.526: 0
: 1168:A 76 HIS 2HB :A 75 HIS O : -0.465: 0
: 1168:A 19 ASN HA :A 53 THR HA : -0.438: 0
: 1168:A 65 PHE O :A 66 MET 2HB : -0.432: 0
: 1168:A 62 PHE HA :A 37 VAL 2HG1 : -0.420: 0
: 1168:A 37 VAL 3HG1 :A 35 VAL CG1 : -0.416: 0
: 1168:A 37 VAL 3HG1 :A 35 VAL 2HG1 : -0.400: 0
#sum2 ::8.56 clashscore : 8.56 clashscore B<40
#summary::1168 atoms:1168 atoms B<40:133010 potential dots:8313.0 A^2:10 bumps:10 bumps B<40:360.7 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1168:A 18 LEU N :A 18 LEU 3HD2 : -0.602: 0
: 1168:A 18 LEU CD2 :A 18 LEU N : -0.481: 0
: 1168:A 18 LEU 3HD2 :A 18 LEU H : -0.408: 0
: 1168:A 19 ASN HA :A 53 THR HA : -0.467: 0
: 1168:A 74 HIS O :A 75 HIS 1HB : -0.413: 0
: 1168:A 66 MET 1HG :A 34 TYR 1HB : -0.408: 0
#sum2 ::5.14 clashscore : 5.14 clashscore B<40
#summary::1168 atoms:1168 atoms B<40:132865 potential dots:8304.0 A^2:6 bumps:6 bumps B<40:389.8 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1168:A 49 PHE HA :A 20 VAL HB : -0.441: 0
: 1168:A 1 MET 2HG :A 3 LEU HG : -0.400: 0
#sum2 ::1.71 clashscore : 1.71 clashscore B<40
#summary::1168 atoms:1168 atoms B<40:132969 potential dots:8311.0 A^2:2 bumps:2 bumps B<40:410 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1168:A 18 LEU O :A 18 LEU 2HD1 : -0.638: 0
: 1168:A 69 GLY O :A 70 LYS CB : -0.487: 0
: 1168:A 71 LEU 2HB :A 12 VAL HB : -0.460: 0
: 1168:A 56 ASP HA :A 1 MET 1HB : -0.445: 0
: 1168:A 12 VAL O :A 1 MET N : -0.420: 0
: 1168:A 19 ASN HA :A 53 THR HA : -0.409: 0
: 1168:A 34 TYR 1HB :A 31 GLN 2HB : -0.404: 0
#sum2 ::5.99 clashscore : 5.99 clashscore B<40
#summary::1168 atoms:1168 atoms B<40:133007 potential dots:8313.0 A^2:7 bumps:7 bumps B<40:375.4 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1168:A 63 LEU N :A 63 LEU 3HD2 : -0.537: 0
: 1168:A 64 TYR 1HB :A 63 LEU O : -0.450: 0
: 1168:A 18 LEU 2HD1 :A 18 LEU C : -0.522: 0
: 1168:A 18 LEU O :A 18 LEU 2HD1 : -0.509: 0
: 1168:A 19 ASN HA :A 53 THR HA : -0.504: 0
: 1168:A 39 LEU 3HD2 :A 60 VAL HA : -0.412: 0
: 1168:A 44 LEU N :A 44 LEU 2HD2 : -0.404: 0
#sum2 ::5.99 clashscore : 5.99 clashscore B<40
#summary::1168 atoms:1168 atoms B<40:132995 potential dots:8312.0 A^2:7 bumps:7 bumps B<40:393.1 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1168:A 60 VAL O :A 60 VAL 3HG1 : -0.471: 0
: 1168:A 19 ASN HA :A 53 THR HA : -0.427: 0
: 1168:A 39 LEU 1HD1 :A 58 ASP 2HB : -0.418: 0
#sum2 ::2.57 clashscore : 2.57 clashscore B<40
#summary::1168 atoms:1168 atoms B<40:133046 potential dots:8315.0 A^2:3 bumps:3 bumps B<40:410.6 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1168:A 60 VAL O :A 60 VAL 3HG1 : -0.585: 0
: 1168:A 18 LEU O :A 18 LEU 2HD1 : -0.561: 0
: 1168:A 19 ASN HA :A 53 THR HA : -0.487: 0
: 1168:A 17 SER 1HB :A 16 GLU O : -0.430: 0
: 1168:A 49 PHE HA :A 20 VAL HB : -0.402: 0
#sum2 ::4.28 clashscore : 4.28 clashscore B<40
#summary::1168 atoms:1168 atoms B<40:132812 potential dots:8301.0 A^2:5 bumps:5 bumps B<40:350.7 score
Output from PDB validation software
Summary from PDB validation
May. 10, 04:12:29 2013
[ Text modified to reflect that this was run under PSVS - Aneerban Bhattacharya: Dec 2005 ]
The following checks were made on :
-----------------------------------------
CLOSE CONTACTS
==> Distances smaller than 2.2 Angstroms are considered as close contacts
for heavy atoms, 1.6 Angstroms for hydrogens.
none
DISTANCES AND ANGLES
We have checked your intra and intermolecular distances and angles with the
procedures currently in place at PDB:
==> Bond and angle checks are performed by first computing the average rms
error for all bonds and angles relative to standard values for nucleotide
units [L. Clowney et al., Geometric Parameters in Nucleic Acids: Nitrogenous
Bases, J.Am.Chem.Soc. 1996, 118, 509-518; A. Gelbin et al., Geometric
Parameters in Nucleic Acids: Sugar and Phosphate Constituents, J.Am.Chem.Soc.
1996, 118, 519-529] and amino acid units [R.A. Engh and R. Huber, Accurate
Bond and Angle Parameters for X-ray protein structure refinement, Acta
Crystallogr. 1991, A47, 392-400]. Any bond or angle which deviates from the
dictionary values by more than six times this computed rms error is
identified as an outlier.
*** Covalent Bond Lengths:
The RMS deviation for covalent bonds relative to the standard
dictionary is 0.011 Angstroms
All covalent bonds lie within a 6.0*RMSD range about the
standard dictionary values.
*** Covalent Angle Values:
The RMS deviation for covalent angles relative to the standard
dictionary is 0.6 degrees.
The following table contains a list of the covalent bond angles
greater than 6.0*RMSD.
Deviation Residue Chain Sequence Model AT1 - AT2 - AT3 Bond Dictionary
Name ID Number Angle Value
--------------------------------------------------------------------------------
3.8 TYR A 64 8 N - CA - C 115.0 111.2
3.6 LEU A 71 19 N - CA - C 114.8 111.2
TORSION ANGLES
The torsion angle distributions have been checked. The postscript file of the
conformation rings showing the torsion angle distributions will be sent in a
separate E-mail message.
CHIRALITY
The chirality has been checked. O1P, O2P, and hydrogen atoms which do not
follow the convention defined in the IUBMB (Liebecq, C. Compendium of
Biochemical Nomenclature and Related Documents, 2nd ed.; Portland Press:
London and Chapel Hill, 1992) and IUPAC nomenclature (J.L. Markley, A. Bax,
Y. Arata, C.W. Hilbers, R. Kaptein, B.D. Sykes, P.E. Wright and K. Wüthrich,
Recommendations for the Presentation of NMR Structures of Proteins and
Nucleic Acids, Pure & Appl. Chem., Vol. 70, pp. 117-142, 1998) have been
standardized. Any other stereochemical violations are listed below.
E/Z NOMENCLATURE
E/Z nomenclature of hydrogens and/or nitrogens on Arg, Asn or Gln residues needs
to be corrected to conform with the standard for E/Z orientation presented in
[J.L. Markley, et al., Recommendations for the Presentation of NMR Structures of
Proteins and Nucleic Acids, Pure & Appl. Chem., 1998, 70, 117-142].
Model Chain Residue Residue Atom Name Original
Name Number Atom Name
----- ----- ------- ------- -------- ---------
1 A ASN 2 1HD2
1 A ASN 2 2HD2
1 A ASN 6 1HD2
1 A ASN 6 2HD2
1 A ASN 19 1HD2
1 A ASN 19 2HD2
1 A GLN 31 1HE2
1 A GLN 31 2HE2
1 A ASN 40 1HD2
1 A ASN 40 2HD2
2 A ASN 2 1HD2
2 A ASN 2 2HD2
2 A ASN 6 1HD2
2 A ASN 6 2HD2
2 A ASN 19 1HD2
2 A ASN 19 2HD2
2 A GLN 31 1HE2
2 A GLN 31 2HE2
2 A ASN 40 1HD2
2 A ASN 40 2HD2
3 A ASN 2 1HD2
3 A ASN 2 2HD2
3 A ASN 6 1HD2
3 A ASN 6 2HD2
3 A ASN 19 1HD2
3 A ASN 19 2HD2
3 A GLN 31 1HE2
3 A GLN 31 2HE2
3 A ASN 40 1HD2
3 A ASN 40 2HD2
4 A ASN 2 1HD2
4 A ASN 2 2HD2
4 A ASN 6 1HD2
4 A ASN 6 2HD2
4 A ASN 19 1HD2
4 A ASN 19 2HD2
4 A GLN 31 1HE2
4 A GLN 31 2HE2
4 A ASN 40 1HD2
4 A ASN 40 2HD2
5 A ASN 2 1HD2
5 A ASN 2 2HD2
5 A ASN 6 1HD2
5 A ASN 6 2HD2
5 A ASN 19 1HD2
5 A ASN 19 2HD2
5 A GLN 31 1HE2
5 A GLN 31 2HE2
5 A ASN 40 1HD2
5 A ASN 40 2HD2
6 A ASN 2 1HD2
6 A ASN 2 2HD2
6 A ASN 6 1HD2
6 A ASN 6 2HD2
6 A ASN 19 1HD2
6 A ASN 19 2HD2
6 A GLN 31 1HE2
6 A GLN 31 2HE2
6 A ASN 40 1HD2
6 A ASN 40 2HD2
7 A ASN 2 1HD2
7 A ASN 2 2HD2
7 A ASN 6 1HD2
7 A ASN 6 2HD2
7 A ASN 19 1HD2
7 A ASN 19 2HD2
7 A GLN 31 1HE2
7 A GLN 31 2HE2
7 A ASN 40 1HD2
7 A ASN 40 2HD2
8 A ASN 2 1HD2
8 A ASN 2 2HD2
8 A ASN 6 1HD2
8 A ASN 6 2HD2
8 A ASN 19 1HD2
8 A ASN 19 2HD2
8 A GLN 31 1HE2
8 A GLN 31 2HE2
8 A ASN 40 1HD2
8 A ASN 40 2HD2
9 A ASN 2 1HD2
9 A ASN 2 2HD2
9 A ASN 6 1HD2
9 A ASN 6 2HD2
9 A ASN 19 1HD2
9 A ASN 19 2HD2
9 A GLN 31 1HE2
9 A GLN 31 2HE2
9 A ASN 40 1HD2
9 A ASN 40 2HD2
10 A ASN 2 1HD2
10 A ASN 2 2HD2
10 A ASN 6 1HD2
10 A ASN 6 2HD2
10 A ASN 19 1HD2
10 A ASN 19 2HD2
10 A GLN 31 1HE2
10 A GLN 31 2HE2
10 A ASN 40 1HD2
10 A ASN 40 2HD2
11 A ASN 2 1HD2
11 A ASN 2 2HD2
11 A ASN 6 1HD2
11 A ASN 6 2HD2
11 A ASN 19 1HD2
11 A ASN 19 2HD2
11 A GLN 31 1HE2
11 A GLN 31 2HE2
11 A ASN 40 1HD2
11 A ASN 40 2HD2
12 A ASN 2 1HD2
12 A ASN 2 2HD2
12 A ASN 6 1HD2
12 A ASN 6 2HD2
12 A ASN 19 1HD2
12 A ASN 19 2HD2
12 A GLN 31 1HE2
12 A GLN 31 2HE2
12 A ASN 40 1HD2
12 A ASN 40 2HD2
13 A ASN 2 1HD2
13 A ASN 2 2HD2
13 A ASN 6 1HD2
13 A ASN 6 2HD2
13 A ASN 19 1HD2
13 A ASN 19 2HD2
13 A GLN 31 1HE2
13 A GLN 31 2HE2
13 A ASN 40 1HD2
13 A ASN 40 2HD2
14 A ASN 2 1HD2
14 A ASN 2 2HD2
14 A ASN 6 1HD2
14 A ASN 6 2HD2
14 A ASN 19 1HD2
14 A ASN 19 2HD2
14 A GLN 31 1HE2
14 A GLN 31 2HE2
14 A ASN 40 1HD2
14 A ASN 40 2HD2
15 A ASN 2 1HD2
15 A ASN 2 2HD2
15 A ASN 6 1HD2
15 A ASN 6 2HD2
15 A ASN 19 1HD2
15 A ASN 19 2HD2
15 A GLN 31 1HE2
15 A GLN 31 2HE2
15 A ASN 40 1HD2
15 A ASN 40 2HD2
16 A ASN 2 1HD2
16 A ASN 2 2HD2
16 A ASN 6 1HD2
16 A ASN 6 2HD2
16 A ASN 19 1HD2
16 A ASN 19 2HD2
16 A GLN 31 1HE2
16 A GLN 31 2HE2
16 A ASN 40 1HD2
16 A ASN 40 2HD2
17 A ASN 2 1HD2
17 A ASN 2 2HD2
17 A ASN 6 1HD2
17 A ASN 6 2HD2
17 A ASN 19 1HD2
17 A ASN 19 2HD2
17 A GLN 31 1HE2
17 A GLN 31 2HE2
17 A ASN 40 1HD2
17 A ASN 40 2HD2
18 A ASN 2 1HD2
18 A ASN 2 2HD2
18 A ASN 6 1HD2
18 A ASN 6 2HD2
18 A ASN 19 1HD2
18 A ASN 19 2HD2
18 A GLN 31 1HE2
18 A GLN 31 2HE2
18 A ASN 40 1HD2
18 A ASN 40 2HD2
19 A ASN 2 1HD2
19 A ASN 2 2HD2
19 A ASN 6 1HD2
19 A ASN 6 2HD2
19 A ASN 19 1HD2
19 A ASN 19 2HD2
19 A GLN 31 1HE2
19 A GLN 31 2HE2
19 A ASN 40 1HD2
19 A ASN 40 2HD2
20 A ASN 2 1HD2
20 A ASN 2 2HD2
20 A ASN 6 1HD2
20 A ASN 6 2HD2
20 A ASN 19 1HD2
20 A ASN 19 2HD2
20 A GLN 31 1HE2
20 A GLN 31 2HE2
20 A ASN 40 1HD2
20 A ASN 40 2HD2
OTHER IMPORTANT ISSUES
==> The following residues have missing atoms:
RES MOD#C SEQ ATOMS
ASP( 1 A 13) HD2
GLU( 1 A 16) HE2
GLU( 1 A 22) HE2
GLU( 1 A 33) HE2
GLU( 1 A 38) HE2
GLU( 1 A 42) HE2
GLU( 1 A 45) HE2
GLU( 1 A 47) HE2
ASP( 1 A 50) HD2
ASP( 1 A 56) HD2
ASP( 1 A 58) HD2
GLU( 1 A 61) HE2
GLU( 1 A 72) HE2
HIS( 1 A 73) HD1
HIS( 1 A 74) HE2
HIS( 1 A 75) HE2
HIS( 1 A 76) HE2
HIS( 1 A 77) HD1
HIS( 1 A 78) HD1
ASP( 2 A 13) HD2
GLU( 2 A 16) HE2
GLU( 2 A 22) HE2
GLU( 2 A 33) HE2
GLU( 2 A 38) HE2
GLU( 2 A 42) HE2
GLU( 2 A 45) HE2
GLU( 2 A 47) HE2
ASP( 2 A 50) HD2
ASP( 2 A 56) HD2
ASP( 2 A 58) HD2
GLU( 2 A 61) HE2
GLU( 2 A 72) HE2
HIS( 2 A 73) HD1
HIS( 2 A 74) HE2
HIS( 2 A 75) HE2
HIS( 2 A 76) HD1
HIS( 2 A 77) HD1
HIS( 2 A 78) HE2
ASP( 3 A 13) HD2
GLU( 3 A 16) HE2
GLU( 3 A 22) HE2
GLU( 3 A 33) HE2
GLU( 3 A 38) HE2
GLU( 3 A 42) HE2
GLU( 3 A 45) HE2
GLU( 3 A 47) HE2
ASP( 3 A 50) HD2
ASP( 3 A 56) HD2
ASP( 3 A 58) HD2
GLU( 3 A 61) HE2
GLU( 3 A 72) HE2
HIS( 3 A 73) HD1
HIS( 3 A 74) HE2
HIS( 3 A 75) HE2
HIS( 3 A 76) HE2
HIS( 3 A 77) HE2
HIS( 3 A 78) HD1
ASP( 4 A 13) HD2
GLU( 4 A 16) HE2
GLU( 4 A 22) HE2
GLU( 4 A 33) HE2
GLU( 4 A 38) HE2
GLU( 4 A 42) HE2
GLU( 4 A 45) HE2
GLU( 4 A 47) HE2
ASP( 4 A 50) HD2
ASP( 4 A 56) HD2
ASP( 4 A 58) HD2
GLU( 4 A 61) HE2
GLU( 4 A 72) HE2
HIS( 4 A 73) HE2
HIS( 4 A 74) HE2
HIS( 4 A 75) HE2
HIS( 4 A 76) HE2
HIS( 4 A 77) HE2
HIS( 4 A 78) HE2
ASP( 5 A 13) HD2
GLU( 5 A 16) HE2
GLU( 5 A 22) HE2
GLU( 5 A 33) HE2
GLU( 5 A 38) HE2
GLU( 5 A 42) HE2
GLU( 5 A 45) HE2
GLU( 5 A 47) HE2
ASP( 5 A 50) HD2
ASP( 5 A 56) HD2
ASP( 5 A 58) HD2
GLU( 5 A 61) HE2
GLU( 5 A 72) HE2
HIS( 5 A 73) HE2
HIS( 5 A 74) HD1
HIS( 5 A 75) HD1
HIS( 5 A 76) HE2
HIS( 5 A 77) HE2
HIS( 5 A 78) HD1
ASP( 6 A 13) HD2
GLU( 6 A 16) HE2
GLU( 6 A 22) HE2
GLU( 6 A 33) HE2
GLU( 6 A 38) HE2
GLU( 6 A 42) HE2
GLU( 6 A 45) HE2
GLU( 6 A 47) HE2
ASP( 6 A 50) HD2
ASP( 6 A 56) HD2
ASP( 6 A 58) HD2
GLU( 6 A 61) HE2
GLU( 6 A 72) HE2
HIS( 6 A 73) HE2
HIS( 6 A 74) HD1
HIS( 6 A 75) HE2
HIS( 6 A 76) HD1
HIS( 6 A 77) HE2
HIS( 6 A 78) HD1
ASP( 7 A 13) HD2
GLU( 7 A 16) HE2
GLU( 7 A 22) HE2
GLU( 7 A 33) HE2
GLU( 7 A 38) HE2
GLU( 7 A 42) HE2
GLU( 7 A 45) HE2
GLU( 7 A 47) HE2
ASP( 7 A 50) HD2
ASP( 7 A 56) HD2
ASP( 7 A 58) HD2
GLU( 7 A 61) HE2
GLU( 7 A 72) HE2
HIS( 7 A 73) HD1
HIS( 7 A 74) HE2
HIS( 7 A 75) HD1
HIS( 7 A 76) HD1
HIS( 7 A 77) HE2
HIS( 7 A 78) HE2
ASP( 8 A 13) HD2
GLU( 8 A 16) HE2
GLU( 8 A 22) HE2
GLU( 8 A 33) HE2
GLU( 8 A 38) HE2
GLU( 8 A 42) HE2
GLU( 8 A 45) HE2
GLU( 8 A 47) HE2
ASP( 8 A 50) HD2
ASP( 8 A 56) HD2
ASP( 8 A 58) HD2
GLU( 8 A 61) HE2
GLU( 8 A 72) HE2
HIS( 8 A 73) HE2
HIS( 8 A 74) HD1
HIS( 8 A 75) HD1
HIS( 8 A 76) HD1
HIS( 8 A 77) HD1
HIS( 8 A 78) HE2
ASP( 9 A 13) HD2
GLU( 9 A 16) HE2
GLU( 9 A 22) HE2
GLU( 9 A 33) HE2
GLU( 9 A 38) HE2
GLU( 9 A 42) HE2
GLU( 9 A 45) HE2
GLU( 9 A 47) HE2
ASP( 9 A 50) HD2
ASP( 9 A 56) HD2
ASP( 9 A 58) HD2
GLU( 9 A 61) HE2
GLU( 9 A 72) HE2
HIS( 9 A 73) HD1
HIS( 9 A 74) HE2
HIS( 9 A 75) HE2
HIS( 9 A 76) HE2
HIS( 9 A 77) HE2
HIS( 9 A 78) HE2
ASP( 10 A 13) HD2
GLU( 10 A 16) HE2
GLU( 10 A 22) HE2
GLU( 10 A 33) HE2
GLU( 10 A 38) HE2
GLU( 10 A 42) HE2
GLU( 10 A 45) HE2
GLU( 10 A 47) HE2
ASP( 10 A 50) HD2
ASP( 10 A 56) HD2
ASP( 10 A 58) HD2
GLU( 10 A 61) HE2
GLU( 10 A 72) HE2
HIS( 10 A 73) HE2
HIS( 10 A 74) HD1
HIS( 10 A 75) HD1
HIS( 10 A 76) HD1
HIS( 10 A 77) HE2
HIS( 10 A 78) HE2
ASP( 11 A 13) HD2
GLU( 11 A 16) HE2
GLU( 11 A 22) HE2
GLU( 11 A 33) HE2
GLU( 11 A 38) HE2
GLU( 11 A 42) HE2
GLU( 11 A 45) HE2
GLU( 11 A 47) HE2
ASP( 11 A 50) HD2
ASP( 11 A 56) HD2
ASP( 11 A 58) HD2
GLU( 11 A 61) HE2
GLU( 11 A 72) HE2
HIS( 11 A 73) HE2
HIS( 11 A 74) HD1
HIS( 11 A 75) HE2
HIS( 11 A 76) HE2
HIS( 11 A 77) HD1
HIS( 11 A 78) HD1
ASP( 12 A 13) HD2
GLU( 12 A 16) HE2
GLU( 12 A 22) HE2
GLU( 12 A 33) HE2
GLU( 12 A 38) HE2
GLU( 12 A 42) HE2
GLU( 12 A 45) HE2
GLU( 12 A 47) HE2
ASP( 12 A 50) HD2
ASP( 12 A 56) HD2
ASP( 12 A 58) HD2
GLU( 12 A 61) HE2
GLU( 12 A 72) HE2
HIS( 12 A 73) HE2
HIS( 12 A 74) HE2
HIS( 12 A 75) HD1
HIS( 12 A 76) HD1
HIS( 12 A 77) HE2
HIS( 12 A 78) HE2
ASP( 13 A 13) HD2
GLU( 13 A 16) HE2
GLU( 13 A 22) HE2
GLU( 13 A 33) HE2
GLU( 13 A 38) HE2
GLU( 13 A 42) HE2
GLU( 13 A 45) HE2
GLU( 13 A 47) HE2
ASP( 13 A 50) HD2
ASP( 13 A 56) HD2
ASP( 13 A 58) HD2
GLU( 13 A 61) HE2
GLU( 13 A 72) HE2
HIS( 13 A 73) HE2
HIS( 13 A 74) HD1
HIS( 13 A 75) HD1
HIS( 13 A 76) HD1
HIS( 13 A 77) HE2
HIS( 13 A 78) HE2
ASP( 14 A 13) HD2
GLU( 14 A 16) HE2
GLU( 14 A 22) HE2
GLU( 14 A 33) HE2
GLU( 14 A 38) HE2
GLU( 14 A 42) HE2
GLU( 14 A 45) HE2
GLU( 14 A 47) HE2
ASP( 14 A 50) HD2
ASP( 14 A 56) HD2
ASP( 14 A 58) HD2
GLU( 14 A 61) HE2
GLU( 14 A 72) HE2
HIS( 14 A 73) HE2
HIS( 14 A 74) HD1
HIS( 14 A 75) HE2
HIS( 14 A 76) HE2
HIS( 14 A 77) HE2
HIS( 14 A 78) HD1
ASP( 15 A 13) HD2
GLU( 15 A 16) HE2
GLU( 15 A 22) HE2
GLU( 15 A 33) HE2
GLU( 15 A 38) HE2
GLU( 15 A 42) HE2
GLU( 15 A 45) HE2
GLU( 15 A 47) HE2
ASP( 15 A 50) HD2
ASP( 15 A 56) HD2
ASP( 15 A 58) HD2
GLU( 15 A 61) HE2
GLU( 15 A 72) HE2
HIS( 15 A 73) HE2
HIS( 15 A 74) HE2
HIS( 15 A 75) HD1
HIS( 15 A 76) HE2
HIS( 15 A 77) HE2
HIS( 15 A 78) HE2
ASP( 16 A 13) HD2
GLU( 16 A 16) HE2
GLU( 16 A 22) HE2
GLU( 16 A 33) HE2
GLU( 16 A 38) HE2
GLU( 16 A 42) HE2
GLU( 16 A 45) HE2
GLU( 16 A 47) HE2
ASP( 16 A 50) HD2
ASP( 16 A 56) HD2
ASP( 16 A 58) HD2
GLU( 16 A 61) HE2
GLU( 16 A 72) HE2
HIS( 16 A 73) HD1
HIS( 16 A 74) HE2
HIS( 16 A 75) HE2
HIS( 16 A 76) HD1
HIS( 16 A 77) HD1
HIS( 16 A 78) HE2
ASP( 17 A 13) HD2
GLU( 17 A 16) HE2
GLU( 17 A 22) HE2
GLU( 17 A 33) HE2
GLU( 17 A 38) HE2
GLU( 17 A 42) HE2
GLU( 17 A 45) HE2
GLU( 17 A 47) HE2
ASP( 17 A 50) HD2
ASP( 17 A 56) HD2
ASP( 17 A 58) HD2
GLU( 17 A 61) HE2
GLU( 17 A 72) HE2
HIS( 17 A 73) HD1
HIS( 17 A 74) HD1
HIS( 17 A 75) HE2
HIS( 17 A 76) HD1
HIS( 17 A 77) HE2
HIS( 17 A 78) HE2
ASP( 18 A 13) HD2
GLU( 18 A 16) HE2
GLU( 18 A 22) HE2
GLU( 18 A 33) HE2
GLU( 18 A 38) HE2
GLU( 18 A 42) HE2
GLU( 18 A 45) HE2
GLU( 18 A 47) HE2
ASP( 18 A 50) HD2
ASP( 18 A 56) HD2
ASP( 18 A 58) HD2
GLU( 18 A 61) HE2
GLU( 18 A 72) HE2
HIS( 18 A 73) HD1
HIS( 18 A 74) HE2
HIS( 18 A 75) HD1
HIS( 18 A 76) HE2
HIS( 18 A 77) HD1
HIS( 18 A 78) HD1
ASP( 19 A 13) HD2
GLU( 19 A 16) HE2
GLU( 19 A 22) HE2
GLU( 19 A 33) HE2
GLU( 19 A 38) HE2
GLU( 19 A 42) HE2
GLU( 19 A 45) HE2
GLU( 19 A 47) HE2
ASP( 19 A 50) HD2
ASP( 19 A 56) HD2
ASP( 19 A 58) HD2
GLU( 19 A 61) HE2
GLU( 19 A 72) HE2
HIS( 19 A 73) HE2
HIS( 19 A 74) HD1
HIS( 19 A 75) HD1
HIS( 19 A 76) HE2
HIS( 19 A 77) HE2
HIS( 19 A 78) HE2
ASP( 20 A 13) HD2
GLU( 20 A 16) HE2
GLU( 20 A 22) HE2
GLU( 20 A 33) HE2
GLU( 20 A 38) HE2
GLU( 20 A 42) HE2
GLU( 20 A 45) HE2
GLU( 20 A 47) HE2
ASP( 20 A 50) HD2
ASP( 20 A 56) HD2
ASP( 20 A 58) HD2
GLU( 20 A 61) HE2
GLU( 20 A 72) HE2
HIS( 20 A 73) HD1
HIS( 20 A 74) HE2
HIS( 20 A 75) HE2
HIS( 20 A 76) HD1
HIS( 20 A 77) HD1
HIS( 20 A 78) HE2
==> The following residues have extra atoms:
RES MOD#C SEQ ATOMS
HIS( 1 A 78) O2
HIS( 2 A 78) O2
HIS( 3 A 78) O2
HIS( 4 A 78) O2
HIS( 5 A 78) O2
HIS( 6 A 78) O2
HIS( 7 A 78) O2
HIS( 8 A 78) O2
HIS( 9 A 78) O2
HIS( 10 A 78) O2
HIS( 11 A 78) O2
HIS( 12 A 78) O2
HIS( 13 A 78) O2
HIS( 14 A 78) O2
HIS( 15 A 78) O2
HIS( 16 A 78) O2
HIS( 17 A 78) O2
HIS( 18 A 78) O2
HIS( 19 A 78) O2
HIS( 20 A 78) O2
GMR137_R3Cons_em_bcr3.pdb: Missing KEYWDS records
GMR137_R3Cons_em_bcr3.pdb: Missing TITLE record