Detailed results of HR4435B_R3Cons_em_bcr3 by PSVS
Output from PDBStat
Constraints analysis
table of NOE constraints
# -------------- SUMMARY OF RESTRAINTS ---------------
# TOTAL NUMBER OF NOE RESTRAINTS : 712
# INTRA-RESIDUE RESTRAINTS (I=J) : 80
# SEQUENTIAL RESTRAINTS (I-J)=1 : 245
# BACKBONE-BACKBONE : 62
# BACKBONE-SIDE CHAIN : 13
# SIDE CHAIN-SIDE CHAIN : 170
# MEDIUM RANGE RESTRAINTS 1<(I-J)<5 : 236
# BACKBONE-BACKBONE : 74
# BACKBONE-SIDE CHAIN : 73
# SIDE CHAIN-SIDE CHAIN : 89
# LONG RANGE RESTRAINTS (I-J)>=5 : 151
# TOTAL HYDROGEN BOND RESTRAINTS : 0
# LONG RANGE H-BOND RESTR. (I-J)>=5 : 0
# DISULFIDE RESTRAINTS : 0
# INTRA-CHAIN RESTRAINTS : 712
# INTER-CHAIN RESTRAINTS : 0
# AMBIGUOUS RESTRAINTS : 0
# -----------------------------------------------------
# -----------------------------------------------------
# -----------------------------------------------------
# RES # INTRA INTER seq med lng InterChain
MET 1 0 0.0 0.0 0.0 0.0 0.0
GLY 2 0 0.0 0.0 0.0 0.0 0.0
HIS 3 0 0.0 0.0 0.0 0.0 0.0
HIS 4 0 0.0 0.0 0.0 0.0 0.0
HIS 5 0 0.0 0.0 0.0 0.0 0.0
HIS 6 0 0.0 0.0 0.0 0.0 0.0
HIS 7 0 0.0 0.0 0.0 0.0 0.0
HIS 8 0 0.0 0.0 0.0 0.0 0.0
SER 9 0 0.0 0.0 0.0 0.0 0.0
HIS 10 0 0.0 0.0 0.0 0.0 0.0
MET 11 0 0.0 0.0 0.0 0.0 0.0
LEU 12 1 3.0 1.0 0.0 2.0 0.0
PRO 13 0 2.0 2.0 0.0 0.0 0.0
PRO 14 0 3.5 2.0 1.5 0.0 0.0
GLU 15 0 1.5 1.5 0.0 0.0 0.0
GLN 16 0 3.0 2.5 0.5 0.0 0.0
TRP 17 3 13.0 3.0 3.5 6.5 0.0
SER 18 0 4.0 1.0 3.0 0.0 0.0
HIS 19 1 3.0 1.0 1.0 1.0 0.0
THR 20 0 7.0 3.0 4.0 0.0 0.0
THR 21 0 10.0 4.0 6.0 0.0 0.0
VAL 22 0 21.0 4.5 5.5 11.0 0.0
ARG 23 1 13.0 4.5 5.5 3.0 0.0
ASN 24 1 6.5 3.0 3.5 0.0 0.0
ALA 25 0 8.5 2.0 4.5 2.0 0.0
LEU 26 0 25.5 3.5 12.5 9.5 0.0
LYS 27 2 9.0 5.0 4.0 0.0 0.0
ASP 28 0 7.5 4.0 3.5 0.0 0.0
LEU 29 1 12.5 3.5 6.5 2.5 0.0
LEU 30 1 15.0 3.5 5.5 6.0 0.0
LYS 31 6 5.5 2.5 3.0 0.0 0.0
ASP 32 0 5.0 4.0 1.0 0.0 0.0
MET 33 5 13.5 6.5 3.0 4.0 0.0
ASN 34 0 7.5 5.0 2.5 0.0 0.0
GLN 35 1 13.0 2.5 2.5 8.0 0.0
SER 36 0 5.5 2.0 2.5 1.0 0.0
SER 37 1 6.0 2.0 4.0 0.0 0.0
LEU 38 1 21.0 4.5 3.0 13.5 0.0
ALA 39 0 12.5 4.5 4.5 3.5 0.0
LYS 40 3 3.5 1.5 2.0 0.0 0.0
GLU 41 0 5.5 2.5 1.0 2.0 0.0
CYS 42 0 8.0 3.5 2.5 2.0 0.0
PRO 43 0 10.5 5.5 0.0 5.0 0.0
LEU 44 0 22.0 6.0 3.5 12.5 0.0
SER 45 0 6.5 3.0 3.0 0.5 0.0
GLN 46 0 12.5 3.0 5.0 4.5 0.0
SER 47 0 4.0 2.5 1.5 0.0 0.0
MET 48 4 14.5 3.5 11.0 0.0 0.0
ILE 49 2 23.5 6.5 8.0 9.0 0.0
SER 50 0 11.0 4.5 5.5 1.0 0.0
SER 51 0 9.5 4.0 5.5 0.0 0.0
ILE 52 0 15.0 6.0 4.0 5.0 0.0
VAL 53 0 12.5 6.0 6.0 0.5 0.0
ASN 54 0 6.0 4.0 2.0 0.0 0.0
SER 55 0 4.5 2.0 2.5 0.0 0.0
THR 56 0 3.5 3.0 0.5 0.0 0.0
TYR 57 2 5.5 4.5 1.0 0.0 0.0
TYR 58 2 4.5 3.5 0.5 0.5 0.0
ALA 59 0 1.5 1.5 0.0 0.0 0.0
ASN 60 2 2.5 2.5 0.0 0.0 0.0
VAL 61 0 9.5 3.5 3.5 2.5 0.0
SER 62 0 5.5 2.5 3.0 0.0 0.0
ALA 63 0 2.5 1.5 1.0 0.0 0.0
ALA 64 0 5.5 1.0 4.5 0.0 0.0
LYS 65 7 12.0 3.5 6.5 2.0 0.0
CYS 66 0 8.0 4.5 2.0 1.5 0.0
GLN 67 4 7.0 4.0 3.0 0.0 0.0
GLU 68 0 9.5 3.5 4.5 1.5 0.0
PHE 69 1 25.0 4.0 5.5 15.5 0.0
GLY 70 0 7.0 3.5 3.0 0.5 0.0
ARG 71 6 5.0 2.0 3.0 0.0 0.0
TRP 72 2 18.0 4.0 6.5 7.5 0.0
TYR 73 1 15.5 4.5 9.0 2.0 0.0
LYS 74 4 7.5 4.5 3.0 0.0 0.0
HIS 75 0 7.5 4.0 3.5 0.0 0.0
PHE 76 1 9.5 4.5 4.5 0.5 0.0
LYS 77 4 11.0 5.0 4.5 1.5 0.0
LYS 78 4 5.0 3.0 2.0 0.0 0.0
THR 79 0 3.0 2.5 0.5 0.0 0.0
LYS 80 1 5.0 4.0 1.0 0.0 0.0
ASP 81 0 4.0 4.0 0.0 0.0 0.0
MET 82 2 3.5 3.0 0.5 0.0 0.0
MET 83 3 1.5 1.5 0.0 0.0 0.0
# TOTAL 80 632.0 245.0 236.0 151.0 0.0
# TOTAL NUMBER OF RESTRAINTS (CHECKING): 712.0
List of conformationally-resticting NOE constraints
assign ((resid 12 and name HN )) ( (resid 12 and name HD* )) 5.00 3.20 1.25
assign ((resid 12 and name HA )) ( (resid 77 and name HD* )) 5.00 3.20 1.25
assign ((resid 12 and name HB* )) ( (resid 77 and name HD* )) 5.00 3.20 1.25
assign ((resid 12 and name HD* )) ( (resid 13 and name HD2 )) 5.00 3.20 1.25
assign ((resid 12 and name HD* )) ( (resid 13 and name HD1 )) 5.00 3.20 1.25
assign ((resid 12 and name HD* )) ( (resid 73 and name HE* )) 5.00 3.20 1.25
assign ((resid 12 and name HD* )) ( (resid 77 and name HD* )) 5.00 3.20 1.25
assign ((resid 13 and name HB2 )) ( (resid 14 and name HD* )) 5.00 3.20 1.25
assign ((resid 13 and name HB1 )) ( (resid 14 and name HD* )) 5.00 3.20 1.25
assign ((resid 14 and name HA )) ( (resid 16 and name HN )) 5.00 3.20 1.25
assign ((resid 14 and name HA )) ( (resid 17 and name HE1 )) 5.00 3.20 1.25
assign ((resid 14 and name HB2 )) ( (resid 15 and name HN )) 5.00 3.20 1.25
assign ((resid 14 and name HB1 )) ( (resid 15 and name HN )) 5.00 3.20 1.25
assign ((resid 14 and name HB* )) ( (resid 17 and name HE1 )) 5.00 3.20 1.25
assign ((resid 15 and name HN )) ( (resid 16 and name HN )) 5.00 3.20 1.25
assign ((resid 16 and name HN )) ( (resid 17 and name HE1 )) 5.00 3.20 1.25
assign ((resid 16 and name HB2 )) ( (resid 17 and name HN )) 5.00 3.20 1.25
assign ((resid 16 and name HB1 )) ( (resid 17 and name HN )) 5.00 3.20 1.25
assign ((resid 16 and name HG* )) ( (resid 17 and name HN )) 5.00 3.20 1.25
assign ((resid 17 and name HA )) ( (resid 17 and name HE3 )) 5.00 3.20 1.25
assign ((resid 17 and name HA )) ( (resid 21 and name HB )) 5.00 3.20 1.25
assign ((resid 17 and name HA )) ( (resid 21 and name HG2* )) 5.00 3.20 1.25
assign ((resid 17 and name HB2 )) ( (resid 17 and name HE3 )) 5.00 3.20 1.25
assign ((resid 17 and name HB1 )) ( (resid 17 and name HE3 )) 5.00 3.20 1.25
assign ((resid 17 and name HB2 )) ( (resid 18 and name HN )) 5.00 3.20 1.25
assign ((resid 17 and name HB1 )) ( (resid 18 and name HN )) 5.00 3.20 1.25
assign ((resid 17 and name HB* )) ( (resid 21 and name HB )) 5.00 3.20 1.25
assign ((resid 17 and name HB2 )) ( (resid 22 and name HG* )) 5.00 3.20 1.25
assign ((resid 17 and name HB1 )) ( (resid 22 and name HG* )) 5.00 3.20 1.25
assign ((resid 17 and name HZ2 )) ( (resid 25 and name HB* )) 5.00 3.20 1.25
assign ((resid 17 and name HZ2 )) ( (resid 73 and name HD* )) 5.00 3.20 1.25
assign ((resid 17 and name HE3 )) ( (resid 21 and name HB )) 5.00 3.20 1.25
assign ((resid 17 and name HE3 )) ( (resid 21 and name HG2* )) 5.00 3.20 1.25
assign ((resid 17 and name HE3 )) ( (resid 22 and name HN )) 5.00 3.20 1.25
assign ((resid 17 and name HE3 )) ( (resid 22 and name HA )) 5.00 3.20 1.25
assign ((resid 17 and name HZ3 )) ( (resid 22 and name HA )) 5.00 3.20 1.25
assign ((resid 17 and name HE3 )) ( (resid 22 and name HG1* )) 5.00 3.20 1.25
assign ((resid 17 and name HE3 )) ( (resid 22 and name HG2* )) 5.00 3.20 1.25
assign ((resid 17 and name HZ3 )) ( (resid 22 and name HG* )) 5.00 3.20 1.25
assign ((resid 17 and name HZ3 )) ( (resid 25 and name HB* )) 5.00 3.20 1.25
assign ((resid 17 and name HZ3 )) ( (resid 69 and name HE* )) 5.00 3.20 1.25
assign ((resid 17 and name HE3 )) ( (resid 70 and name HA* )) 5.00 3.20 1.25
assign ((resid 18 and name HN )) ( (resid 21 and name HB )) 5.00 3.20 1.25
assign ((resid 18 and name HN )) ( (resid 21 and name HG2* )) 5.00 3.20 1.25
assign ((resid 18 and name HN )) ( (resid 22 and name HG* )) 5.00 3.20 1.25
assign ((resid 18 and name HB2 )) ( (resid 20 and name HN )) 5.00 3.20 1.25
assign ((resid 18 and name HB1 )) ( (resid 20 and name HN )) 5.00 3.20 1.25
assign ((resid 18 and name HB* )) ( (resid 21 and name HN )) 5.00 3.20 1.25
assign ((resid 19 and name HA )) ( (resid 19 and name HD2 )) 5.00 3.20 1.25
assign ((resid 19 and name HA )) ( (resid 22 and name HN )) 5.00 3.20 1.25
assign ((resid 19 and name HA )) ( (resid 22 and name HG2* )) 5.00 3.20 1.25
assign ((resid 19 and name HB2 )) ( (resid 20 and name HN )) 5.00 3.20 1.25
assign ((resid 19 and name HB1 )) ( (resid 20 and name HN )) 5.00 3.20 1.25
assign ((resid 19 and name HB* )) ( (resid 61 and name HG* )) 5.00 3.20 1.25
assign ((resid 19 and name HD2 )) ( (resid 61 and name HG* )) 5.00 3.20 1.25
assign ((resid 20 and name HN )) ( (resid 21 and name HN )) 5.00 3.20 1.25
assign ((resid 20 and name HA )) ( (resid 23 and name HN )) 5.00 3.20 1.25
assign ((resid 20 and name HA )) ( (resid 23 and name HB2 )) 5.00 3.20 1.25
assign ((resid 20 and name HA )) ( (resid 23 and name HB1 )) 5.00 3.20 1.25
assign ((resid 20 and name HA )) ( (resid 24 and name HN )) 5.00 3.20 1.25
assign ((resid 20 and name HB )) ( (resid 21 and name HN )) 5.00 3.20 1.25
assign ((resid 20 and name HG2* )) ( (resid 21 and name HN )) 5.00 3.20 1.25
assign ((resid 20 and name HG2* )) ( (resid 21 and name HA )) 5.00 3.20 1.25
assign ((resid 20 and name HG2* )) ( (resid 23 and name HD* )) 5.00 3.20 1.25
assign ((resid 20 and name HG2* )) ( (resid 24 and name HN )) 5.00 3.20 1.25
assign ((resid 21 and name HN )) ( (resid 22 and name HN )) 3.50 1.70 0.88
assign ((resid 21 and name HN )) ( (resid 22 and name HG* )) 5.00 3.20 1.25
assign ((resid 21 and name HA )) ( (resid 24 and name HN )) 5.00 3.20 1.25
assign ((resid 21 and name HA )) ( (resid 24 and name HB* )) 5.00 3.20 1.25
assign ((resid 21 and name HA )) ( (resid 25 and name HN )) 5.00 3.20 1.25
assign ((resid 21 and name HB )) ( (resid 22 and name HN )) 5.00 3.20 1.25
assign ((resid 21 and name HB )) ( (resid 22 and name HG* )) 5.00 3.20 1.25
assign ((resid 21 and name HG2* )) ( (resid 25 and name HB* )) 5.00 3.20 1.25
assign ((resid 22 and name HN )) ( (resid 25 and name HN )) 5.00 3.20 1.25
assign ((resid 22 and name HA )) ( (resid 25 and name HN )) 5.00 3.20 1.25
assign ((resid 22 and name HA )) ( (resid 25 and name HB* )) 5.00 3.20 1.25
assign ((resid 22 and name HA )) ( (resid 26 and name HN )) 5.00 3.20 1.25
assign ((resid 22 and name HA )) ( (resid 26 and name HD* )) 5.00 3.20 1.25
assign ((resid 22 and name HA )) ( (resid 69 and name HE* )) 5.00 3.20 1.25
assign ((resid 22 and name HB )) ( (resid 23 and name HN )) 3.50 1.70 0.88
assign ((resid 22 and name HG1* )) ( (resid 23 and name HN )) 5.00 3.20 1.25
assign ((resid 22 and name HG* )) ( (resid 23 and name HN )) 5.00 3.20 1.25
assign ((resid 22 and name HG* )) ( (resid 23 and name HA )) 5.00 3.20 1.25
assign ((resid 22 and name HG* )) ( (resid 23 and name HB* )) 5.00 3.20 1.25
assign ((resid 22 and name HG* )) ( (resid 26 and name HN )) 5.00 3.20 1.25
assign ((resid 22 and name HG* )) ( (resid 26 and name HD1* )) 5.00 3.20 1.25
assign ((resid 22 and name HG* )) ( (resid 26 and name HD2* )) 5.00 3.20 1.25
assign ((resid 22 and name HG1* )) ( (resid 44 and name HD1* )) 5.00 3.20 1.25
assign ((resid 22 and name HG2* )) ( (resid 44 and name HD1* )) 5.00 3.20 1.25
assign ((resid 22 and name HG* )) ( (resid 52 and name HG2* )) 5.00 3.20 1.25
assign ((resid 22 and name HG1* )) ( (resid 52 and name HD1* )) 5.00 3.20 1.25
assign ((resid 22 and name HG* )) ( (resid 61 and name HG* )) 5.00 3.20 1.25
assign ((resid 22 and name HG* )) ( (resid 65 and name HD* )) 5.00 3.20 1.25
assign ((resid 22 and name HG2* )) ( (resid 66 and name HA )) 5.00 3.20 1.25
assign ((resid 22 and name HG* )) ( (resid 66 and name HB2 )) 5.00 3.20 1.25
assign ((resid 22 and name HG* )) ( (resid 69 and name HB2 )) 5.00 3.20 1.25
assign ((resid 22 and name HG* )) ( (resid 69 and name HB1 )) 5.00 3.20 1.25
assign ((resid 22 and name HG1* )) ( (resid 69 and name HD* )) 5.00 3.20 1.25
assign ((resid 22 and name HG2* )) ( (resid 69 and name HD* )) 5.00 3.20 1.25
assign ((resid 22 and name HG* )) ( (resid 69 and name HE* )) 5.00 3.20 1.25
assign ((resid 23 and name HN )) ( (resid 24 and name HN )) 3.50 1.70 0.88
assign ((resid 23 and name HN )) ( (resid 26 and name HD* )) 5.00 3.20 1.25
assign ((resid 23 and name HN )) ( (resid 52 and name HG2* )) 5.00 3.20 1.25
assign ((resid 23 and name HA )) ( (resid 23 and name HD* )) 5.00 3.20 1.25
assign ((resid 23 and name HA )) ( (resid 26 and name HN )) 5.00 3.20 1.25
assign ((resid 23 and name HA )) ( (resid 26 and name HB2 )) 5.00 3.20 1.25
assign ((resid 23 and name HA )) ( (resid 26 and name HB1 )) 5.00 3.20 1.25
assign ((resid 23 and name HA )) ( (resid 26 and name HD1* )) 5.00 3.20 1.25
assign ((resid 23 and name HA )) ( (resid 26 and name HD2* )) 5.00 3.20 1.25
assign ((resid 23 and name HA )) ( (resid 27 and name HN )) 5.00 3.20 1.25
assign ((resid 23 and name HA )) ( (resid 52 and name HG2* )) 5.00 3.20 1.25
assign ((resid 23 and name HB2 )) ( (resid 24 and name HN )) 5.00 3.20 1.25
assign ((resid 23 and name HB1 )) ( (resid 24 and name HN )) 5.00 3.20 1.25
assign ((resid 23 and name HB* )) ( (resid 52 and name HG2* )) 5.00 3.20 1.25
assign ((resid 23 and name HG* )) ( (resid 24 and name HN )) 5.00 3.20 1.25
assign ((resid 23 and name HG2 )) ( (resid 52 and name HG2* )) 5.00 3.20 1.25
assign ((resid 23 and name HG1 )) ( (resid 52 and name HG2* )) 5.00 3.20 1.25
assign ((resid 23 and name HD* )) ( (resid 52 and name HG2* )) 5.00 3.20 1.25
assign ((resid 24 and name HN )) ( (resid 24 and name HB* )) 2.90 1.10 0.73
assign ((resid 24 and name HN )) ( (resid 25 and name HN )) 3.50 1.70 0.88
assign ((resid 24 and name HA )) ( (resid 27 and name HN )) 5.00 3.20 1.25
assign ((resid 24 and name HA )) ( (resid 27 and name HG2 )) 5.00 3.20 1.25
assign ((resid 24 and name HA )) ( (resid 27 and name HD* )) 5.00 3.20 1.25
assign ((resid 24 and name HB* )) ( (resid 25 and name HN )) 3.50 1.70 0.88
assign ((resid 25 and name HN )) ( (resid 26 and name HN )) 3.50 1.70 0.88
assign ((resid 25 and name HA )) ( (resid 26 and name HA )) 5.00 3.20 1.25
assign ((resid 25 and name HA )) ( (resid 28 and name HN )) 5.00 3.20 1.25
assign ((resid 25 and name HA )) ( (resid 28 and name HB2 )) 5.00 3.20 1.25
assign ((resid 25 and name HA )) ( (resid 29 and name HN )) 5.00 3.20 1.25
assign ((resid 25 and name HB* )) ( (resid 28 and name HN )) 5.00 3.20 1.25
assign ((resid 25 and name HB* )) ( (resid 69 and name HE* )) 5.00 3.20 1.25
assign ((resid 25 and name HB* )) ( (resid 69 and name HZ )) 5.00 3.20 1.25
assign ((resid 26 and name HN )) ( (resid 27 and name HN )) 3.50 1.70 0.88
assign ((resid 26 and name HN )) ( (resid 29 and name HN )) 5.00 3.20 1.25
assign ((resid 26 and name HN )) ( (resid 29 and name HB* )) 5.00 3.20 1.25
assign ((resid 26 and name HN )) ( (resid 69 and name HE* )) 5.00 3.20 1.25
assign ((resid 26 and name HA )) ( (resid 28 and name HN )) 5.00 3.20 1.25
assign ((resid 26 and name HA )) ( (resid 29 and name HN )) 5.00 3.20 1.25
assign ((resid 26 and name HA )) ( (resid 29 and name HB2 )) 5.00 3.20 1.25
assign ((resid 26 and name HA )) ( (resid 29 and name HB1 )) 5.00 3.20 1.25
assign ((resid 26 and name HA )) ( (resid 29 and name HG )) 5.00 3.20 1.25
assign ((resid 26 and name HA )) ( (resid 29 and name HD* )) 5.00 3.20 1.25
assign ((resid 26 and name HA )) ( (resid 30 and name HN )) 5.00 3.20 1.25
assign ((resid 26 and name HA )) ( (resid 38 and name HD2* )) 5.00 3.20 1.25
assign ((resid 26 and name HA )) ( (resid 69 and name HE* )) 5.00 3.20 1.25
assign ((resid 26 and name HB2 )) ( (resid 27 and name HN )) 5.00 3.20 1.25
assign ((resid 26 and name HB1 )) ( (resid 27 and name HN )) 5.00 3.20 1.25
assign ((resid 26 and name HB* )) ( (resid 30 and name HD* )) 5.00 3.20 1.25
assign ((resid 26 and name HB* )) ( (resid 53 and name HG* )) 5.00 3.20 1.25
assign ((resid 26 and name HG )) ( (resid 29 and name HB2 )) 5.00 3.20 1.25
assign ((resid 26 and name HG )) ( (resid 29 and name HD* )) 5.00 3.20 1.25
assign ((resid 26 and name HG )) ( (resid 38 and name HD* )) 5.00 3.20 1.25
assign ((resid 26 and name HG )) ( (resid 69 and name HE* )) 5.00 3.20 1.25
assign ((resid 26 and name HD1* )) ( (resid 27 and name HN )) 5.00 3.20 1.25
assign ((resid 26 and name HD2* )) ( (resid 27 and name HN )) 5.00 3.20 1.25
assign ((resid 26 and name HD* )) ( (resid 29 and name HB2 )) 5.00 3.20 1.25
assign ((resid 26 and name HD* )) ( (resid 29 and name HB1 )) 5.00 3.20 1.25
assign ((resid 26 and name HD* )) ( (resid 38 and name HB1 )) 5.00 3.20 1.25
assign ((resid 26 and name HD2* )) ( (resid 38 and name HG )) 5.00 3.20 1.25
assign ((resid 26 and name HD1* )) ( (resid 38 and name HD* )) 5.00 3.20 1.25
assign ((resid 26 and name HD2* )) ( (resid 38 and name HD* )) 5.00 3.20 1.25
assign ((resid 26 and name HD1* )) ( (resid 44 and name HD* )) 5.00 3.20 1.25
assign ((resid 26 and name HD2* )) ( (resid 44 and name HD* )) 5.00 3.20 1.25
assign ((resid 26 and name HD1* )) ( (resid 49 and name HA )) 5.00 3.20 1.25
assign ((resid 26 and name HD1* )) ( (resid 49 and name HG1* )) 5.00 3.20 1.25
assign ((resid 26 and name HD2* )) ( (resid 49 and name HG1* )) 5.00 3.20 1.25
assign ((resid 26 and name HD* )) ( (resid 49 and name HD1* )) 5.00 3.20 1.25
assign ((resid 26 and name HD* )) ( (resid 69 and name HE* )) 5.00 3.20 1.25
assign ((resid 26 and name HD2* )) ( (resid 69 and name HE* )) 5.00 3.20 1.25
assign ((resid 26 and name HD* )) ( (resid 69 and name HZ )) 5.00 3.20 1.25
assign ((resid 27 and name HN )) ( (resid 28 and name HN )) 3.50 1.70 0.88
assign ((resid 27 and name HA )) ( (resid 27 and name HD* )) 5.00 3.20 1.25
assign ((resid 27 and name HA )) ( (resid 30 and name HN )) 5.00 3.20 1.25
assign ((resid 27 and name HA )) ( (resid 30 and name HB1 )) 5.00 3.20 1.25
assign ((resid 27 and name HA )) ( (resid 30 and name HD* )) 5.00 3.20 1.25
assign ((resid 27 and name HA )) ( (resid 31 and name HN )) 5.00 3.20 1.25
assign ((resid 27 and name HB* )) ( (resid 27 and name HD* )) 5.00 3.20 1.25
assign ((resid 27 and name HB* )) ( (resid 28 and name HN )) 3.50 1.70 0.88
assign ((resid 27 and name HG2 )) ( (resid 28 and name HN )) 5.00 3.20 1.25
assign ((resid 27 and name HG1 )) ( (resid 28 and name HN )) 5.00 3.20 1.25
assign ((resid 27 and name HD* )) ( (resid 28 and name HN )) 5.00 3.20 1.25
assign ((resid 28 and name HN )) ( (resid 29 and name HN )) 3.50 1.70 0.88
assign ((resid 28 and name HA )) ( (resid 31 and name HN )) 5.00 3.20 1.25
assign ((resid 28 and name HA )) ( (resid 31 and name HB* )) 5.00 3.20 1.25
assign ((resid 28 and name HA )) ( (resid 31 and name HG* )) 5.00 3.20 1.25
assign ((resid 28 and name HB2 )) ( (resid 29 and name HN )) 5.00 3.20 1.25
assign ((resid 28 and name HB1 )) ( (resid 29 and name HN )) 5.00 3.20 1.25
assign ((resid 29 and name HN )) ( (resid 29 and name HD* )) 5.00 3.20 1.25
assign ((resid 29 and name HN )) ( (resid 30 and name HN )) 3.50 1.70 0.88
assign ((resid 29 and name HA )) ( (resid 31 and name HN )) 5.00 3.20 1.25
assign ((resid 29 and name HB2 )) ( (resid 30 and name HN )) 5.00 3.20 1.25
assign ((resid 29 and name HB1 )) ( (resid 30 and name HN )) 5.00 3.20 1.25
assign ((resid 29 and name HB2 )) ( (resid 38 and name HD* )) 5.00 3.20 1.25
assign ((resid 29 and name HB1 )) ( (resid 38 and name HD* )) 5.00 3.20 1.25
assign ((resid 29 and name HG )) ( (resid 30 and name HN )) 5.00 3.20 1.25
assign ((resid 29 and name HD* )) ( (resid 73 and name HD* )) 5.00 3.20 1.25
assign ((resid 29 and name HD* )) ( (resid 73 and name HE* )) 5.00 3.20 1.25
assign ((resid 29 and name HD* )) ( (resid 76 and name HE* )) 5.00 3.20 1.25
assign ((resid 30 and name HN )) ( (resid 30 and name HD* )) 5.00 3.20 1.25
assign ((resid 30 and name HN )) ( (resid 31 and name HN )) 3.50 1.70 0.88
assign ((resid 30 and name HN )) ( (resid 32 and name HN )) 5.00 3.20 1.25
assign ((resid 30 and name HN )) ( (resid 33 and name HN )) 5.00 3.20 1.25
assign ((resid 30 and name HA )) ( (resid 32 and name HN )) 5.00 3.20 1.25
assign ((resid 30 and name HA )) ( (resid 33 and name HN )) 3.50 1.70 0.88
assign ((resid 30 and name HG )) ( (resid 31 and name HA )) 5.00 3.20 1.25
assign ((resid 30 and name HD* )) ( (resid 31 and name HN )) 5.00 3.20 1.25
assign ((resid 30 and name HD* )) ( (resid 33 and name HN )) 5.00 3.20 1.25
assign ((resid 30 and name HD1* )) ( (resid 34 and name HA )) 5.00 3.20 1.25
assign ((resid 30 and name HD* )) ( (resid 35 and name HN )) 5.00 3.20 1.25
assign ((resid 30 and name HD1* )) ( (resid 35 and name HB* )) 5.00 3.20 1.25
assign ((resid 30 and name HD2* )) ( (resid 35 and name HB* )) 5.00 3.20 1.25
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assign ((resid 56 and name HB )) ( (resid 57 and name HN )) 5.00 3.20 1.25
assign ((resid 56 and name HG2* )) ( (resid 57 and name HD* )) 5.00 3.20 1.25
assign ((resid 56 and name HG2* )) ( (resid 57 and name HE* )) 5.00 3.20 1.25
assign ((resid 57 and name HN )) ( (resid 58 and name HN )) 5.00 3.20 1.25
assign ((resid 57 and name HA )) ( (resid 57 and name HD* )) 5.00 3.20 1.25
assign ((resid 57 and name HB* )) ( (resid 57 and name HE* )) 5.00 3.20 1.25
assign ((resid 57 and name HB2 )) ( (resid 58 and name HN )) 5.00 3.20 1.25
assign ((resid 57 and name HB1 )) ( (resid 58 and name HN )) 5.00 3.20 1.25
assign ((resid 57 and name HD* )) ( (resid 58 and name HN )) 5.00 3.20 1.25
assign ((resid 57 and name HD* )) ( (resid 58 and name HA )) 5.00 3.20 1.25
assign ((resid 58 and name HN )) ( (resid 59 and name HN )) 5.00 3.20 1.25
assign ((resid 58 and name HA )) ( (resid 58 and name HD* )) 5.00 3.20 1.25
assign ((resid 58 and name HB* )) ( (resid 58 and name HD* )) 5.00 3.20 1.25
assign ((resid 58 and name HD* )) ( (resid 59 and name HN )) 5.00 3.20 1.25
assign ((resid 58 and name HD* )) ( (resid 61 and name HG* )) 5.00 3.20 1.25
assign ((resid 59 and name HN )) ( (resid 60 and name HN )) 5.00 3.20 1.25
assign ((resid 60 and name HN )) ( (resid 61 and name HN )) 5.00 3.20 1.25
assign ((resid 60 and name HA )) ( (resid 61 and name HG* )) 5.00 3.20 1.25
assign ((resid 60 and name HB2 )) ( (resid 60 and name HD22 )) 5.00 3.20 1.25
assign ((resid 60 and name HB1 )) ( (resid 60 and name HD22 )) 5.00 3.20 1.25
assign ((resid 60 and name HB2 )) ( (resid 61 and name HN )) 5.00 3.20 1.25
assign ((resid 60 and name HB1 )) ( (resid 61 and name HN )) 5.00 3.20 1.25
assign ((resid 61 and name HN )) ( (resid 62 and name HN )) 5.00 3.20 1.25
assign ((resid 61 and name HB )) ( (resid 62 and name HN )) 5.00 3.20 1.25
assign ((resid 61 and name HG* )) ( (resid 62 and name HN )) 5.00 3.20 1.25
assign ((resid 61 and name HG* )) ( (resid 65 and name HN )) 5.00 3.20 1.25
assign ((resid 61 and name HG* )) ( (resid 65 and name HB2 )) 5.00 3.20 1.25
assign ((resid 61 and name HG* )) ( (resid 65 and name HB1 )) 5.00 3.20 1.25
assign ((resid 61 and name HG* )) ( (resid 65 and name HG2 )) 5.00 3.20 1.25
assign ((resid 61 and name HG* )) ( (resid 65 and name HG1 )) 5.00 3.20 1.25
assign ((resid 61 and name HG* )) ( (resid 65 and name HE* )) 5.00 3.20 1.25
assign ((resid 61 and name HG* )) ( (resid 66 and name HN )) 5.00 3.20 1.25
assign ((resid 62 and name HN )) ( (resid 65 and name HN )) 5.00 3.20 1.25
assign ((resid 62 and name HB2 )) ( (resid 63 and name HN )) 5.00 3.20 1.25
assign ((resid 62 and name HB1 )) ( (resid 63 and name HN )) 5.00 3.20 1.25
assign ((resid 62 and name HB2 )) ( (resid 64 and name HN )) 5.00 3.20 1.25
assign ((resid 62 and name HB1 )) ( (resid 64 and name HN )) 5.00 3.20 1.25
assign ((resid 62 and name HB* )) ( (resid 64 and name HB* )) 5.00 3.20 1.25
assign ((resid 62 and name HB2 )) ( (resid 65 and name HN )) 5.00 3.20 1.25
assign ((resid 62 and name HB1 )) ( (resid 65 and name HN )) 5.00 3.20 1.25
assign ((resid 63 and name HN )) ( (resid 64 and name HN )) 5.00 3.20 1.25
assign ((resid 63 and name HA )) ( (resid 66 and name HN )) 5.00 3.20 1.25
assign ((resid 63 and name HA )) ( (resid 66 and name HB2 )) 5.00 3.20 1.25
assign ((resid 64 and name HN )) ( (resid 65 and name HN )) 3.50 1.70 0.88
assign ((resid 64 and name HA )) ( (resid 67 and name HN )) 5.00 3.20 1.25
assign ((resid 64 and name HA )) ( (resid 67 and name HB2 )) 5.00 3.20 1.25
assign ((resid 64 and name HA )) ( (resid 67 and name HG* )) 5.00 3.20 1.25
assign ((resid 64 and name HA )) ( (resid 68 and name HN )) 5.00 3.20 1.25
assign ((resid 64 and name HB* )) ( (resid 67 and name HB* )) 5.00 3.20 1.25
assign ((resid 64 and name HB* )) ( (resid 68 and name HN )) 5.00 3.20 1.25
assign ((resid 65 and name HN )) ( (resid 65 and name HE* )) 5.00 3.20 1.25
assign ((resid 65 and name HN )) ( (resid 66 and name HN )) 3.50 1.70 0.88
assign ((resid 65 and name HA )) ( (resid 65 and name HD* )) 5.00 3.20 1.25
assign ((resid 65 and name HA )) ( (resid 65 and name HE* )) 5.00 3.20 1.25
assign ((resid 65 and name HA )) ( (resid 68 and name HN )) 5.00 3.20 1.25
assign ((resid 65 and name HA )) ( (resid 68 and name HB* )) 5.00 3.20 1.25
assign ((resid 65 and name HA )) ( (resid 68 and name HG* )) 5.00 3.20 1.25
assign ((resid 65 and name HA )) ( (resid 69 and name HN )) 5.00 3.20 1.25
assign ((resid 65 and name HB2 )) ( (resid 65 and name HE* )) 5.00 3.20 1.25
assign ((resid 65 and name HB1 )) ( (resid 65 and name HE* )) 5.00 3.20 1.25
assign ((resid 65 and name HB2 )) ( (resid 66 and name HN )) 5.00 3.20 1.25
assign ((resid 65 and name HB1 )) ( (resid 66 and name HN )) 5.00 3.20 1.25
assign ((resid 65 and name HG2 )) ( (resid 65 and name HE* )) 5.00 3.20 1.25
assign ((resid 65 and name HG1 )) ( (resid 65 and name HE* )) 5.00 3.20 1.25
assign ((resid 65 and name HG2 )) ( (resid 66 and name HN )) 5.00 3.20 1.25
assign ((resid 65 and name HG1 )) ( (resid 66 and name HN )) 5.00 3.20 1.25
assign ((resid 65 and name HE* )) ( (resid 66 and name HN )) 5.00 3.20 1.25
assign ((resid 66 and name HN )) ( (resid 67 and name HN )) 5.00 3.20 1.25
assign ((resid 66 and name HA )) ( (resid 69 and name HN )) 5.00 3.20 1.25
assign ((resid 66 and name HA )) ( (resid 69 and name HB* )) 5.00 3.20 1.25
assign ((resid 66 and name HB2 )) ( (resid 67 and name HN )) 5.00 3.20 1.25
assign ((resid 66 and name HB1 )) ( (resid 67 and name HN )) 5.00 3.20 1.25
assign ((resid 67 and name HN )) ( (resid 67 and name HE* )) 5.00 3.20 1.25
assign ((resid 67 and name HN )) ( (resid 68 and name HN )) 5.00 3.20 1.25
assign ((resid 67 and name HA )) ( (resid 67 and name HE* )) 5.00 3.20 1.25
assign ((resid 67 and name HA )) ( (resid 68 and name HA )) 5.00 3.20 1.25
assign ((resid 67 and name HA )) ( (resid 70 and name HN )) 5.00 3.20 1.25
assign ((resid 67 and name HA )) ( (resid 71 and name HN )) 5.00 3.20 1.25
assign ((resid 67 and name HB2 )) ( (resid 67 and name HE* )) 5.00 3.20 1.25
assign ((resid 67 and name HB1 )) ( (resid 67 and name HE* )) 5.00 3.20 1.25
assign ((resid 67 and name HB2 )) ( (resid 68 and name HN )) 5.00 3.20 1.25
assign ((resid 67 and name HB1 )) ( (resid 68 and name HN )) 5.00 3.20 1.25
assign ((resid 67 and name HG* )) ( (resid 68 and name HN )) 5.00 3.20 1.25
assign ((resid 68 and name HN )) ( (resid 69 and name HN )) 5.00 3.20 1.25
assign ((resid 68 and name HA )) ( (resid 71 and name HN )) 5.00 3.20 1.25
assign ((resid 68 and name HA )) ( (resid 71 and name HB2 )) 5.00 3.20 1.25
assign ((resid 68 and name HA )) ( (resid 71 and name HB1 )) 5.00 3.20 1.25
assign ((resid 68 and name HA )) ( (resid 72 and name HN )) 5.00 3.20 1.25
assign ((resid 68 and name HG* )) ( (resid 69 and name HN )) 5.00 3.20 1.25
assign ((resid 69 and name HN )) ( (resid 70 and name HN )) 5.00 3.20 1.25
assign ((resid 69 and name HA )) ( (resid 69 and name HD* )) 5.00 3.20 1.25
assign ((resid 69 and name HA )) ( (resid 70 and name HA* )) 5.00 3.20 1.25
assign ((resid 69 and name HA )) ( (resid 72 and name HN )) 5.00 3.20 1.25
assign ((resid 69 and name HA )) ( (resid 72 and name HB* )) 5.00 3.20 1.25
assign ((resid 69 and name HA )) ( (resid 72 and name HE3 )) 5.00 3.20 1.25
assign ((resid 69 and name HA )) ( (resid 73 and name HN )) 5.00 3.20 1.25
assign ((resid 69 and name HB2 )) ( (resid 70 and name HN )) 5.00 3.20 1.25
assign ((resid 69 and name HB1 )) ( (resid 70 and name HN )) 5.00 3.20 1.25
assign ((resid 69 and name HD* )) ( (resid 70 and name HN )) 5.00 3.20 1.25
assign ((resid 69 and name HD* )) ( (resid 70 and name HA* )) 5.00 3.20 1.25
assign ((resid 69 and name HD* )) ( (resid 73 and name HN )) 5.00 3.20 1.25
assign ((resid 69 and name HE* )) ( (resid 72 and name HE3 )) 5.00 3.20 1.25
assign ((resid 69 and name HE* )) ( (resid 72 and name HZ3 )) 5.00 3.20 1.25
assign ((resid 69 and name HZ )) ( (resid 72 and name HZ3 )) 5.00 3.20 1.25
assign ((resid 70 and name HN )) ( (resid 71 and name HN )) 3.50 1.70 0.88
assign ((resid 70 and name HA* )) ( (resid 73 and name HN )) 5.00 3.20 1.25
assign ((resid 70 and name HA* )) ( (resid 73 and name HB2 )) 5.00 3.20 1.25
assign ((resid 70 and name HA* )) ( (resid 73 and name HB1 )) 5.00 3.20 1.25
assign ((resid 70 and name HA* )) ( (resid 73 and name HD* )) 5.00 3.20 1.25
assign ((resid 70 and name HA* )) ( (resid 74 and name HN )) 5.00 3.20 1.25
assign ((resid 71 and name HA )) ( (resid 71 and name HD2 )) 5.00 3.20 1.25
assign ((resid 71 and name HA )) ( (resid 71 and name HD1 )) 5.00 3.20 1.25
assign ((resid 71 and name HA )) ( (resid 74 and name HN )) 5.00 3.20 1.25
assign ((resid 71 and name HA )) ( (resid 74 and name HB* )) 5.00 3.20 1.25
assign ((resid 71 and name HB2 )) ( (resid 71 and name HD2 )) 5.00 3.20 1.25
assign ((resid 71 and name HB2 )) ( (resid 71 and name HD1 )) 5.00 3.20 1.25
assign ((resid 71 and name HB1 )) ( (resid 71 and name HD2 )) 5.00 3.20 1.25
assign ((resid 71 and name HB1 )) ( (resid 71 and name HD1 )) 5.00 3.20 1.25
assign ((resid 71 and name HB* )) ( (resid 72 and name HN )) 3.50 1.70 0.88
assign ((resid 71 and name HG* )) ( (resid 72 and name HN )) 5.00 3.20 1.25
assign ((resid 71 and name HD* )) ( (resid 72 and name HA )) 5.00 3.20 1.25
assign ((resid 72 and name HN )) ( (resid 72 and name HE3 )) 5.00 3.20 1.25
assign ((resid 72 and name HN )) ( (resid 73 and name HN )) 5.00 3.20 1.25
assign ((resid 72 and name HA )) ( (resid 75 and name HN )) 5.00 3.20 1.25
assign ((resid 72 and name HA )) ( (resid 75 and name HB2 )) 5.00 3.20 1.25
assign ((resid 72 and name HA )) ( (resid 75 and name HB1 )) 5.00 3.20 1.25
assign ((resid 72 and name HA )) ( (resid 76 and name HN )) 5.00 3.20 1.25
assign ((resid 72 and name HB* )) ( (resid 72 and name HE3 )) 5.00 3.20 1.25
assign ((resid 72 and name HE1 )) ( (resid 76 and name HB* )) 5.00 3.20 1.25
assign ((resid 72 and name HE1 )) ( (resid 76 and name HD* )) 5.00 3.20 1.25
assign ((resid 72 and name HE3 )) ( (resid 73 and name HN )) 5.00 3.20 1.25
assign ((resid 72 and name HE3 )) ( (resid 73 and name HA )) 5.00 3.20 1.25
assign ((resid 72 and name HE3 )) ( (resid 73 and name HB2 )) 5.00 3.20 1.25
assign ((resid 72 and name HE3 )) ( (resid 73 and name HB1 )) 5.00 3.20 1.25
assign ((resid 73 and name HN )) ( (resid 74 and name HN )) 5.00 3.20 1.25
assign ((resid 73 and name HA )) ( (resid 73 and name HD* )) 5.00 3.20 1.25
assign ((resid 73 and name HA )) ( (resid 75 and name HN )) 5.00 3.20 1.25
assign ((resid 73 and name HA )) ( (resid 76 and name HN )) 5.00 3.20 1.25
assign ((resid 73 and name HA )) ( (resid 76 and name HB2 )) 5.00 3.20 1.25
assign ((resid 73 and name HA )) ( (resid 76 and name HB1 )) 5.00 3.20 1.25
assign ((resid 73 and name HA )) ( (resid 76 and name HD* )) 5.00 3.20 1.25
assign ((resid 73 and name HA )) ( (resid 77 and name HN )) 5.00 3.20 1.25
assign ((resid 73 and name HB2 )) ( (resid 74 and name HN )) 5.00 3.20 1.25
assign ((resid 73 and name HB1 )) ( (resid 74 and name HN )) 5.00 3.20 1.25
assign ((resid 73 and name HD* )) ( (resid 74 and name HA )) 5.00 3.20 1.25
assign ((resid 73 and name HD* )) ( (resid 76 and name HB2 )) 5.00 3.20 1.25
assign ((resid 73 and name HD* )) ( (resid 76 and name HB1 )) 5.00 3.20 1.25
assign ((resid 73 and name HD* )) ( (resid 77 and name HG* )) 5.00 3.20 1.25
assign ((resid 73 and name HD* )) ( (resid 77 and name HD* )) 5.00 3.20 1.25
assign ((resid 73 and name HE* )) ( (resid 77 and name HG* )) 5.00 3.20 1.25
assign ((resid 73 and name HE* )) ( (resid 77 and name HE* )) 5.00 3.20 1.25
assign ((resid 74 and name HN )) ( (resid 74 and name HE* )) 5.00 3.20 1.25
assign ((resid 74 and name HN )) ( (resid 75 and name HN )) 3.50 1.70 0.88
assign ((resid 74 and name HN )) ( (resid 77 and name HN )) 5.00 3.20 1.25
assign ((resid 74 and name HA )) ( (resid 77 and name HN )) 5.00 3.20 1.25
assign ((resid 74 and name HA )) ( (resid 77 and name HB* )) 5.00 3.20 1.25
assign ((resid 74 and name HB* )) ( (resid 74 and name HE* )) 5.00 3.20 1.25
assign ((resid 74 and name HB2 )) ( (resid 75 and name HN )) 5.00 3.20 1.25
assign ((resid 74 and name HB1 )) ( (resid 75 and name HN )) 5.00 3.20 1.25
assign ((resid 74 and name HG2 )) ( (resid 74 and name HE* )) 5.00 3.20 1.25
assign ((resid 74 and name HG1 )) ( (resid 74 and name HE* )) 5.00 3.20 1.25
assign ((resid 74 and name HG2 )) ( (resid 75 and name HN )) 5.00 3.20 1.25
assign ((resid 74 and name HG1 )) ( (resid 75 and name HN )) 5.00 3.20 1.25
assign ((resid 75 and name HN )) ( (resid 76 and name HN )) 3.50 1.70 0.88
assign ((resid 75 and name HA )) ( (resid 78 and name HN )) 5.00 3.20 1.25
assign ((resid 75 and name HA )) ( (resid 78 and name HB* )) 5.00 3.20 1.25
assign ((resid 75 and name HA )) ( (resid 78 and name HG* )) 5.00 3.20 1.25
assign ((resid 75 and name HB2 )) ( (resid 76 and name HN )) 5.00 3.20 1.25
assign ((resid 75 and name HB1 )) ( (resid 76 and name HN )) 5.00 3.20 1.25
assign ((resid 76 and name HN )) ( (resid 77 and name HN )) 5.00 3.20 1.25
assign ((resid 76 and name HA )) ( (resid 76 and name HD* )) 5.00 3.20 1.25
assign ((resid 76 and name HB2 )) ( (resid 77 and name HN )) 5.00 3.20 1.25
assign ((resid 76 and name HB1 )) ( (resid 77 and name HN )) 5.00 3.20 1.25
assign ((resid 76 and name HD* )) ( (resid 77 and name HN )) 5.00 3.20 1.25
assign ((resid 76 and name HD* )) ( (resid 77 and name HA )) 5.00 3.20 1.25
assign ((resid 76 and name HD* )) ( (resid 77 and name HG* )) 5.00 3.20 1.25
assign ((resid 77 and name HN )) ( (resid 78 and name HN )) 3.50 1.70 0.88
assign ((resid 77 and name HA )) ( (resid 77 and name HD* )) 5.00 3.20 1.25
assign ((resid 77 and name HB2 )) ( (resid 77 and name HE* )) 5.00 3.20 1.25
assign ((resid 77 and name HB1 )) ( (resid 77 and name HE* )) 5.00 3.20 1.25
assign ((resid 77 and name HB2 )) ( (resid 78 and name HN )) 5.00 3.20 1.25
assign ((resid 77 and name HB1 )) ( (resid 78 and name HN )) 5.00 3.20 1.25
assign ((resid 77 and name HB* )) ( (resid 79 and name HN )) 5.00 3.20 1.25
assign ((resid 77 and name HG* )) ( (resid 77 and name HE1 )) 5.00 3.20 1.25
assign ((resid 77 and name HG* )) ( (resid 78 and name HN )) 5.00 3.20 1.25
assign ((resid 78 and name HN )) ( (resid 79 and name HN )) 3.50 1.70 0.88
assign ((resid 78 and name HA )) ( (resid 78 and name HD* )) 5.00 3.20 1.25
assign ((resid 78 and name HA )) ( (resid 80 and name HN )) 5.00 3.20 1.25
assign ((resid 78 and name HB* )) ( (resid 78 and name HE* )) 5.00 3.20 1.25
assign ((resid 78 and name HG2 )) ( (resid 78 and name HE* )) 5.00 3.20 1.25
assign ((resid 78 and name HG1 )) ( (resid 78 and name HE* )) 5.00 3.20 1.25
assign ((resid 78 and name HG* )) ( (resid 79 and name HN )) 5.00 3.20 1.25
assign ((resid 79 and name HN )) ( (resid 80 and name HN )) 5.00 3.20 1.25
assign ((resid 79 and name HB )) ( (resid 80 and name HN )) 5.00 3.20 1.25
assign ((resid 79 and name HG2* )) ( (resid 80 and name HN )) 5.00 3.20 1.25
assign ((resid 80 and name HN )) ( (resid 81 and name HN )) 5.00 3.20 1.25
assign ((resid 80 and name HA )) ( (resid 80 and name HD* )) 5.00 3.20 1.25
assign ((resid 80 and name HA )) ( (resid 81 and name HA )) 5.00 3.20 1.25
assign ((resid 80 and name HA )) ( (resid 82 and name HN )) 5.00 3.20 1.25
assign ((resid 80 and name HB2 )) ( (resid 81 and name HN )) 5.00 3.20 1.25
assign ((resid 80 and name HB1 )) ( (resid 81 and name HN )) 5.00 3.20 1.25
assign ((resid 80 and name HG* )) ( (resid 81 and name HN )) 5.00 3.20 1.25
assign ((resid 81 and name HN )) ( (resid 82 and name HN )) 5.00 3.20 1.25
assign ((resid 81 and name HB2 )) ( (resid 82 and name HN )) 5.00 3.20 1.25
assign ((resid 81 and name HB1 )) ( (resid 82 and name HN )) 5.00 3.20 1.25
assign ((resid 82 and name HB2 )) ( (resid 83 and name HN )) 5.00 3.20 1.25
assign ((resid 82 and name HB1 )) ( (resid 83 and name HN )) 5.00 3.20 1.25
assign ((resid 82 and name HG2 )) ( (resid 82 and name HE* )) 5.00 3.20 1.25
assign ((resid 82 and name HG1 )) ( (resid 82 and name HE* )) 5.00 3.20 1.25
assign ((resid 82 and name HG* )) ( (resid 83 and name HN )) 5.00 3.20 1.25
assign ((resid 83 and name HA )) ( (resid 83 and name HE* )) 5.00 3.20 1.25
assign ((resid 83 and name HG2 )) ( (resid 83 and name HE* )) 5.00 3.20 1.25
assign ((resid 83 and name HG1 )) ( (resid 83 and name HE* )) 5.00 3.20 1.25
list of removed NOE constraints
1-> LEU 12 HN - LEU 12 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
2-> LEU 12 HN - LEU 12 HB* 1.80 6.25 # NoRestrctn I [2.29 3.93] -- intra
3-> LEU 12 HN - LEU 12 HG 1.80 6.25 # NoRestrctn I [2.35 6.01] -- intra
5-> LEU 12 HA - LEU 12 HG 1.80 6.25 # NoRestrctn I [2.06 4.26] -- intra
6-> LEU 12 HA - LEU 12 HD* 1.80 6.25 # NoRestrctn I [2.46 4.44] -- intra
8-> LEU 12 HB* - LEU 12 HD* 1.80 6.25 # NoRestrctn I [2.57 2.89] -- intra
14-> PRO 13 HA - PRO 14 HD2 1.80 6.25 # NoRestrctn S [2.00 3.95] -- sequential
15-> PRO 13 HA - PRO 14 HD1 1.80 6.25 # NoRestrctn S [2.00 3.95] -- sequential
17-> PRO 13 HB2 - PRO 14 HD* 1.80 6.25 # Duplicated ( 16)
19-> PRO 14 HA - GLU 15 HN 1.80 6.25 # NoRestrctn S [2.00 3.99] -- sequential
25-> GLU 15 HN - GLU 15 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
26-> GLU 15 HN - GLU 15 HB* 1.80 6.25 # NoRestrctn I [2.29 3.93] -- intra
27-> GLU 15 HN - GLU 15 HG* 1.80 6.25 # NoRestrctn I [2.29 6.01] -- intra
29-> GLU 15 HA - GLU 15 HG* 1.80 6.25 # NoRestrctn I [2.23 4.01] -- intra
30-> GLU 15 HA - GLN 16 HN 1.80 4.38 # NoRestrctn S [2.00 3.99] -- sequential
31-> GLN 16 HN - GLN 16 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
32-> GLN 16 HN - GLN 16 HB2 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
33-> GLN 16 HN - GLN 16 HB1 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
34-> GLN 16 HN - GLN 16 HG* 1.80 6.25 # NoRestrctn I [2.29 6.01] -- intra
36-> GLN 16 HA - GLN 16 HG* 1.80 6.25 # NoRestrctn I [2.23 4.01] -- intra
37-> GLN 16 HA - TRP 17 HN 1.80 4.38 # NoRestrctn S [2.00 3.99] -- sequential
40-> GLN 16 HG* - GLN 16 HE21 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
41-> GLN 16 HG* - GLN 16 HE22 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
43-> TRP 17 HN - TRP 17 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
44-> TRP 17 HN - TRP 17 HB2 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
45-> TRP 17 HN - TRP 17 HB1 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
47-> TRP 17 HA - SER 18 HN 1.80 4.38 # NoRestrctn S [2.00 3.99] -- sequential
54-> TRP 17 HB* - SER 18 HA 1.80 6.25 # NoRestrctn S [2.00 6.01] -- sequential
71-> SER 18 HN - SER 18 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
72-> SER 18 HN - SER 18 HB2 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
73-> SER 18 HN - SER 18 HB1 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
83-> HIS 19 HB2 - HIS 19 HD2 1.80 6.25 # NoRestrctn I [2.72 4.00] -- intra
84-> HIS 19 HB1 - HIS 19 HD2 1.80 6.25 # NoRestrctn I [2.72 4.00] -- intra
89-> THR 20 HN - THR 20 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
90-> THR 20 HN - THR 20 HB 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
91-> THR 20 HN - THR 20 HG2* 1.80 6.25 # NoRestrctn I [2.04 5.99] -- intra
93-> THR 20 HA - THR 20 HG2* 1.80 6.25 # NoRestrctn I [2.00 4.50] -- intra
94-> THR 20 HA - THR 21 HN 1.80 6.25 # NoRestrctn S [2.00 3.99] -- sequential
104-> THR 21 HN - THR 21 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
105-> THR 21 HN - THR 21 HB 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
106-> THR 21 HN - THR 21 HG2* 1.80 6.25 # NoRestrctn I [2.04 5.99] -- intra
109-> THR 21 HA - THR 21 HG2* 1.80 6.25 # NoRestrctn I [2.00 4.50] -- intra
116-> VAL 22 HN - VAL 22 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
117-> VAL 22 HN - VAL 22 HB 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
118-> VAL 22 HN - VAL 22 HG1* 1.80 6.25 # NoRestrctn I [2.29 6.01] -- intra
119-> VAL 22 HN - VAL 22 HG2* 1.80 6.25 # NoRestrctn I [2.29 6.01] -- intra
121-> VAL 22 HA - VAL 22 HG1* 1.80 6.25 # NoRestrctn I [2.23 4.90] -- intra
122-> VAL 22 HA - VAL 22 HG2* 1.80 6.25 # NoRestrctn I [2.00 4.50] -- intra
123-> VAL 22 HA - ARG 23 HN 1.80 6.25 # NoRestrctn S [2.00 3.99] -- sequential
150-> ARG 23 HN - ARG 23 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
151-> ARG 23 HN - ARG 23 HB2 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
152-> ARG 23 HN - ARG 23 HB1 1.80 4.38 # NoRestrctn I [2.00 4.30] -- intra
153-> ARG 23 HN - ARG 23 HG2 1.80 6.25 # NoRestrctn I [2.35 6.01] -- intra
154-> ARG 23 HN - ARG 23 HG1 1.80 6.25 # NoRestrctn I [2.35 6.01] -- intra
155-> ARG 23 HN - ARG 23 HD* 1.80 6.25 # NoRestrctn I [2.29 6.01] -- intra
157-> ARG 23 HN - ASN 24 HB* 1.80 6.25 # NoRestrctn S [2.00 6.01] -- sequential
160-> ARG 23 HA - ARG 23 HG2 1.80 6.25 # NoRestrctn I [2.06 4.60] -- intra
161-> ARG 23 HA - ARG 23 HG1 1.80 6.25 # NoRestrctn I [2.06 4.60] -- intra
163-> ARG 23 HA - ASN 24 HN 1.80 6.25 # NoRestrctn S [2.00 3.99] -- sequential
171-> ARG 23 HB2 - ARG 23 HD* 1.80 6.25 # NoRestrctn I [2.00 4.90] -- intra
172-> ARG 23 HB1 - ARG 23 HD* 1.80 6.25 # NoRestrctn I [2.00 4.90] -- intra
180-> ASN 24 HN - ASN 24 HA 1.80 4.38 # NoRestrctn I [2.22 2.95] -- intra
182-> ASN 24 HN - ASN 24 HD2* 1.80 6.25 # NoRestrctn I [2.29 6.01] -- intra
184-> ASN 24 HN - ALA 25 HB* 1.80 6.25 # NoRestrctn S [2.00 6.01] -- sequential
185-> ASN 24 HA - ALA 25 HN 1.80 6.25 # NoRestrctn S [2.00 3.99] -- sequential
189-> ASN 24 HB* - ASN 24 HD21 1.80 6.25 # NoRestrctn I [2.38 3.90] -- intra
190-> ASN 24 HB* - ASN 24 HD22 1.80 6.25 # NoRestrctn I [2.38 3.90] -- intra
192-> ALA 25 HN - ALA 25 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
193-> ALA 25 HN - ALA 25 HB* 1.80 6.25 # NoRestrctn I [2.66 3.68] -- intra
195-> ALA 25 HN - LEU 26 HB* 1.80 6.25 # NoRestrctn S [2.00 6.01] -- sequential
196-> ALA 25 HA - LEU 26 HN 1.80 6.25 # NoRestrctn S [2.00 3.99] -- sequential
201-> ALA 25 HB* - LEU 26 HN 1.80 6.25 # NoRestrctn S [2.00 6.01] -- sequential
205-> LEU 26 HN - LEU 26 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
206-> LEU 26 HN - LEU 26 HB2 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
207-> LEU 26 HN - LEU 26 HB1 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
208-> LEU 26 HN - LEU 26 HD1* 1.80 6.25 # NoRestrctn I [2.29 6.01] -- intra
209-> LEU 26 HN - LEU 26 HD2* 1.80 6.25 # NoRestrctn I [2.29 6.01] -- intra
214-> LEU 26 HA - LEU 26 HG 1.80 6.25 # NoRestrctn I [2.06 4.26] -- intra
215-> LEU 26 HA - LEU 26 HD1* 1.80 6.25 # NoRestrctn I [2.11 5.99] -- intra
216-> LEU 26 HA - LEU 26 HD2* 1.80 6.25 # NoRestrctn I [2.11 5.99] -- intra
217-> LEU 26 HA - LYS 27 HN 1.80 6.25 # NoRestrctn S [2.00 3.99] -- sequential
227-> LEU 26 HB2 - LEU 26 HD1* 1.80 6.25 # NoRestrctn I [2.00 4.90] -- intra
228-> LEU 26 HB2 - LEU 26 HD2* 1.80 6.25 # NoRestrctn I [2.00 4.90] -- intra
229-> LEU 26 HB1 - LEU 26 HD1* 1.80 6.25 # NoRestrctn I [2.00 4.90] -- intra
230-> LEU 26 HB1 - LEU 26 HD2* 1.80 6.25 # NoRestrctn I [2.00 4.90] -- intra
247-> LEU 26 HD2* - LEU 38 HD* 1.80 6.25 # Duplicated ( 246)
252-> LEU 26 HD1* - ILE 49 HG1* 1.80 6.25 # Duplicated ( 251)
258-> LYS 27 HN - LYS 27 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
259-> LYS 27 HN - LYS 27 HB* 1.80 6.25 # NoRestrctn I [2.29 3.93] -- intra
260-> LYS 27 HN - LYS 27 HG2 1.80 6.25 # NoRestrctn I [2.35 6.01] -- intra
261-> LYS 27 HN - LYS 27 HG1 1.80 6.25 # NoRestrctn I [2.35 6.01] -- intra
262-> LYS 27 HN - LYS 27 HD* 1.80 6.25 # NoRestrctn I [2.29 6.01] -- intra
264-> LYS 27 HN - ASP 28 HB* 1.80 6.25 # NoRestrctn S [2.00 6.01] -- sequential
265-> LYS 27 HA - LYS 27 HG2 1.80 6.25 # NoRestrctn I [2.06 4.60] -- intra
266-> LYS 27 HA - LYS 27 HG1 1.80 6.25 # NoRestrctn I [2.06 4.60] -- intra
268-> LYS 27 HA - ASP 28 HN 1.80 6.25 # NoRestrctn S [2.00 3.99] -- sequential
278-> ASP 28 HN - ASP 28 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
279-> ASP 28 HN - ASP 28 HB2 1.80 4.38 # NoRestrctn I [2.00 4.30] -- intra
280-> ASP 28 HN - ASP 28 HB1 1.80 4.38 # NoRestrctn I [2.00 4.30] -- intra
282-> ASP 28 HA - LEU 29 HN 1.80 6.25 # NoRestrctn S [2.00 3.99] -- sequential
288-> ASP 28 HB* - LEU 29 HA 1.80 6.25 # NoRestrctn S [2.00 6.01] -- sequential
289-> LEU 29 HN - LEU 29 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
290-> LEU 29 HN - LEU 29 HB2 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
291-> LEU 29 HN - LEU 29 HB1 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
292-> LEU 29 HN - LEU 29 HG 1.80 6.25 # NoRestrctn I [2.35 6.01] -- intra
295-> LEU 29 HN - LEU 30 HB* 1.80 6.25 # NoRestrctn S [2.00 6.01] -- sequential
296-> LEU 29 HA - LEU 29 HG 1.80 6.25 # NoRestrctn I [2.06 4.26] -- intra
297-> LEU 29 HA - LEU 29 HD* 1.80 6.25 # NoRestrctn I [2.46 4.44] -- intra
298-> LEU 29 HA - LEU 30 HN 1.80 6.25 # NoRestrctn S [2.00 3.99] -- sequential
300-> LEU 29 HB2 - LEU 29 HD* 1.80 6.25 # NoRestrctn I [2.00 3.20] -- intra
301-> LEU 29 HB1 - LEU 29 HD* 1.80 6.25 # NoRestrctn I [2.00 3.20] -- intra
310-> LEU 30 HN - LEU 30 HA 1.80 4.38 # NoRestrctn I [2.22 2.95] -- intra
311-> LEU 30 HN - LEU 30 HB2 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
312-> LEU 30 HN - LEU 30 HB1 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
313-> LEU 30 HN - LEU 30 HG 1.80 6.25 # NoRestrctn I [2.35 6.01] -- intra
314-> LEU 30 HN - LEU 30 HD1* 1.80 6.25 # NoRestrctn I [2.29 6.01] -- intra
319-> LEU 30 HA - LEU 30 HG 1.80 6.25 # NoRestrctn I [2.06 4.26] -- intra
320-> LEU 30 HA - LEU 30 HD1* 1.80 6.25 # NoRestrctn I [2.11 5.99] -- intra
321-> LEU 30 HA - LEU 30 HD2* 1.80 6.25 # NoRestrctn I [2.11 5.99] -- intra
322-> LEU 30 HA - LYS 31 HN 1.80 6.25 # NoRestrctn S [2.00 3.99] -- sequential
325-> LEU 30 HB2 - LEU 30 HD1* 1.80 6.25 # NoRestrctn I [2.00 4.90] -- intra
326-> LEU 30 HB2 - LEU 30 HD2* 1.80 6.25 # NoRestrctn I [2.00 4.90] -- intra
327-> LEU 30 HB1 - LEU 30 HD1* 1.80 6.25 # NoRestrctn I [2.00 4.90] -- intra
328-> LEU 30 HB1 - LEU 30 HD2* 1.80 6.25 # NoRestrctn I [2.00 4.90] -- intra
345-> LYS 31 HN - LYS 31 HA 1.80 4.38 # NoRestrctn I [2.22 2.95] -- intra
346-> LYS 31 HN - LYS 31 HB* 1.80 4.38 # NoRestrctn I [2.29 3.93] -- intra
347-> LYS 31 HN - LYS 31 HG2 1.80 6.25 # NoRestrctn I [2.35 6.01] -- intra
348-> LYS 31 HN - LYS 31 HG1 1.80 6.25 # NoRestrctn I [2.35 6.01] -- intra
349-> LYS 31 HN - LYS 31 HD* 1.80 6.25 # NoRestrctn I [2.29 6.01] -- intra
352-> LYS 31 HA - LYS 31 HG2 1.80 6.25 # NoRestrctn I [2.06 4.60] -- intra
353-> LYS 31 HA - LYS 31 HG1 1.80 6.25 # NoRestrctn I [2.06 4.60] -- intra
355-> LYS 31 HA - ASP 32 HN 1.80 6.25 # NoRestrctn S [2.00 3.99] -- sequential
359-> LYS 31 HB* - ASP 32 HN 1.80 6.25 # NoRestrctn S [2.00 6.01] -- sequential
363-> ASP 32 HN - ASP 32 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
364-> ASP 32 HN - ASP 32 HB2 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
365-> ASP 32 HN - ASP 32 HB1 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
367-> ASP 32 HN - MET 33 HA 1.80 6.25 # NoRestrctn S [2.00 3.99] -- sequential
368-> ASP 32 HA - MET 33 HN 1.80 6.25 # NoRestrctn S [2.00 3.99] -- sequential
372-> ASP 32 HB* - MET 33 HA 1.80 6.25 # NoRestrctn S [2.00 6.01] -- sequential
375-> MET 33 HN - MET 33 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
376-> MET 33 HN - MET 33 HB2 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
377-> MET 33 HN - MET 33 HB1 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
378-> MET 33 HN - MET 33 HG2 1.80 6.25 # NoRestrctn I [2.35 6.01] -- intra
379-> MET 33 HN - MET 33 HG1 1.80 6.25 # NoRestrctn I [2.35 6.01] -- intra
381-> MET 33 HA - MET 33 HG2 1.80 6.25 # NoRestrctn I [2.06 4.60] -- intra
382-> MET 33 HA - MET 33 HG1 1.80 6.25 # NoRestrctn I [2.06 4.60] -- intra
384-> MET 33 HA - ASN 34 HN 1.80 4.38 # NoRestrctn S [2.00 3.99] -- sequential
390-> MET 33 HB* - ASN 34 HA 1.80 6.25 # NoRestrctn S [2.00 6.01] -- sequential
406-> ASN 34 HN - ASN 34 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
407-> ASN 34 HN - ASN 34 HB2 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
408-> ASN 34 HN - ASN 34 HB1 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
411-> ASN 34 HA - GLN 35 HN 1.80 6.25 # NoRestrctn S [2.00 3.99] -- sequential
412-> ASN 34 HA - GLN 35 HB* 1.80 6.25 # NoRestrctn S [2.00 6.01] -- sequential
414-> ASN 34 HB2 - ASN 34 HD2* 1.80 6.25 # NoRestrctn I [2.00 4.90] -- intra
415-> ASN 34 HB1 - ASN 34 HD2* 1.80 6.25 # NoRestrctn I [2.00 4.90] -- intra
416-> ASN 34 HB1 - ASN 34 HD2* 1.80 6.25 # Duplicated ( 415)
421-> GLN 35 HN - GLN 35 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
422-> GLN 35 HN - GLN 35 HB* 1.80 6.25 # NoRestrctn I [2.29 3.93] -- intra
423-> GLN 35 HN - GLN 35 HG* 1.80 6.25 # NoRestrctn I [2.29 6.01] -- intra
425-> GLN 35 HA - GLN 35 HG* 1.80 6.25 # NoRestrctn I [2.23 4.01] -- intra
426-> GLN 35 HA - SER 36 HN 1.80 6.25 # NoRestrctn S [2.00 3.99] -- sequential
435-> GLN 35 HB* - GLN 35 HE22 1.80 6.25 # NoRestrctn I [3.31 5.14] -- intra
436-> GLN 35 HB* - SER 36 HN 1.80 6.25 # NoRestrctn S [2.00 6.01] -- sequential
437-> GLN 35 HB* - SER 36 HA 1.80 6.25 # NoRestrctn S [2.00 6.01] -- sequential
440-> GLN 35 HG* - GLN 35 HE21 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
441-> GLN 35 HG* - GLN 35 HE22 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
449-> SER 36 HN - SER 36 HA 1.80 4.38 # NoRestrctn I [2.22 2.95] -- intra
450-> SER 36 HN - SER 36 HB* 1.80 6.25 # NoRestrctn I [2.29 3.93] -- intra
452-> SER 36 HA - SER 37 HN 1.80 6.25 # NoRestrctn S [2.00 3.99] -- sequential
458-> SER 37 HN - SER 37 HA 1.80 4.38 # NoRestrctn I [2.22 2.95] -- intra
461-> SER 37 HA - LEU 38 HN 1.80 6.25 # NoRestrctn S [2.00 3.99] -- sequential
467-> LEU 38 HN - LEU 38 HA 1.80 4.38 # NoRestrctn I [2.22 2.95] -- intra
468-> LEU 38 HN - LEU 38 HB2 1.80 4.38 # NoRestrctn I [2.00 4.30] -- intra
469-> LEU 38 HN - LEU 38 HB1 1.80 4.38 # NoRestrctn I [2.00 4.30] -- intra
471-> LEU 38 HN - LEU 38 HD2* 1.80 6.25 # NoRestrctn I [2.29 6.01] -- intra
473-> LEU 38 HA - LEU 38 HG 1.80 6.25 # NoRestrctn I [2.06 4.26] -- intra
474-> LEU 38 HA - LEU 38 HD1* 1.80 6.25 # NoRestrctn I [2.11 5.99] -- intra
475-> LEU 38 HA - LEU 38 HD2* 1.80 6.25 # NoRestrctn I [2.11 5.99] -- intra
476-> LEU 38 HA - ALA 39 HN 1.80 6.25 # NoRestrctn S [2.00 3.99] -- sequential
477-> LEU 38 HB2 - LEU 38 HD* 1.80 6.25 # NoRestrctn I [2.00 3.20] -- intra
478-> LEU 38 HB1 - LEU 38 HD* 1.80 6.25 # NoRestrctn I [2.00 3.20] -- intra
493-> ALA 39 HN - ALA 39 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
494-> ALA 39 HN - ALA 39 HB* 1.80 6.25 # NoRestrctn I [2.66 3.68] -- intra
496-> ALA 39 HN - LYS 40 HB* 1.80 6.25 # NoRestrctn S [2.00 6.01] -- sequential
497-> ALA 39 HA - LYS 40 HN 1.80 6.25 # NoRestrctn S [2.00 3.99] -- sequential
501-> ALA 39 HB* - LYS 40 HN 1.80 6.25 # NoRestrctn S [2.00 6.01] -- sequential
511-> LYS 40 HN - LYS 40 HA 1.80 4.38 # NoRestrctn I [2.22 2.95] -- intra
513-> LYS 40 HN - LYS 40 HG* 1.80 6.25 # NoRestrctn I [2.29 6.01] -- intra
515-> LYS 40 HA - LYS 40 HG* 1.80 6.25 # NoRestrctn I [2.23 4.01] -- intra
517-> LYS 40 HA - GLU 41 HN 1.80 4.38 # NoRestrctn S [2.00 3.99] -- sequential
520-> LYS 40 HG* - LYS 40 HE* 1.80 6.25 # NoRestrctn I [2.52 3.73] -- intra
521-> GLU 41 HN - GLU 41 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
522-> GLU 41 HN - GLU 41 HB2 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
523-> GLU 41 HN - GLU 41 HB1 1.80 4.38 # NoRestrctn I [2.00 4.30] -- intra
524-> GLU 41 HN - GLU 41 HG2 1.80 6.25 # NoRestrctn I [2.35 6.01] -- intra
525-> GLU 41 HN - GLU 41 HG1 1.80 6.25 # NoRestrctn I [2.35 6.01] -- intra
527-> GLU 41 HN - CYS 42 HB* 1.80 6.25 # NoRestrctn S [2.00 6.01] -- sequential
528-> GLU 41 HA - GLU 41 HG2 1.80 6.25 # NoRestrctn I [2.06 4.60] -- intra
529-> GLU 41 HA - GLU 41 HG1 1.80 6.25 # NoRestrctn I [2.06 4.60] -- intra
530-> GLU 41 HA - CYS 42 HN 1.80 6.25 # NoRestrctn S [2.00 3.99] -- sequential
538-> CYS 42 HN - CYS 42 HA 1.80 4.38 # NoRestrctn I [2.22 2.95] -- intra
539-> CYS 42 HN - CYS 42 HB* 1.80 6.25 # NoRestrctn I [2.29 3.93] -- intra
543-> CYS 42 HA - PRO 43 HD2 1.80 6.25 # NoRestrctn S [2.00 3.95] -- sequential
544-> CYS 42 HA - PRO 43 HD1 1.80 6.25 # NoRestrctn S [2.00 3.95] -- sequential
549-> PRO 43 HA - LEU 44 HN 1.80 6.25 # NoRestrctn S [2.00 3.99] -- sequential
552-> PRO 43 HB* - LEU 44 HA 1.80 6.25 # NoRestrctn S [2.00 6.01] -- sequential
569-> LEU 44 HN - LEU 44 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
570-> LEU 44 HN - LEU 44 HB2 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
571-> LEU 44 HN - LEU 44 HB1 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
572-> LEU 44 HN - LEU 44 HG 1.80 6.25 # NoRestrctn I [2.35 6.01] -- intra
573-> LEU 44 HN - LEU 44 HD1* 1.80 6.25 # NoRestrctn I [2.29 6.01] -- intra
574-> LEU 44 HN - LEU 44 HD2* 1.80 6.25 # NoRestrctn I [2.29 6.01] -- intra
577-> LEU 44 HA - LEU 44 HG 1.80 6.25 # NoRestrctn I [2.06 4.26] -- intra
578-> LEU 44 HA - LEU 44 HD1* 1.80 6.25 # NoRestrctn I [2.11 5.99] -- intra
579-> LEU 44 HA - LEU 44 HD2* 1.80 6.25 # NoRestrctn I [2.11 5.99] -- intra
580-> LEU 44 HA - SER 45 HN 1.80 4.38 # NoRestrctn S [2.00 3.99] -- sequential
581-> LEU 44 HB2 - LEU 44 HD1* 1.80 6.25 # NoRestrctn I [2.00 4.90] -- intra
582-> LEU 44 HB2 - LEU 44 HD2* 1.80 6.25 # NoRestrctn I [2.00 4.90] -- intra
583-> LEU 44 HB1 - LEU 44 HD1* 1.80 6.25 # NoRestrctn I [2.00 4.90] -- intra
584-> LEU 44 HB1 - LEU 44 HD2* 1.80 6.25 # NoRestrctn I [2.00 4.90] -- intra
605-> LEU 44 HD2* - LYS 65 HB* 1.80 6.25 # Duplicated ( 604)
616-> SER 45 HN - SER 45 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
617-> SER 45 HN - SER 45 HB2 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
618-> SER 45 HN - SER 45 HB1 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
623-> SER 45 HA - GLN 46 HN 1.80 4.38 # NoRestrctn S [2.00 3.99] -- sequential
624-> SER 45 HA - GLN 46 HB* 1.80 6.25 # NoRestrctn S [2.00 6.01] -- sequential
627-> SER 45 HB* - GLN 46 HA 1.80 6.25 # NoRestrctn S [2.00 6.01] -- sequential
630-> GLN 46 HN - GLN 46 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
631-> GLN 46 HN - GLN 46 HB* 1.80 6.25 # NoRestrctn I [2.29 3.93] -- intra
632-> GLN 46 HN - GLN 46 HG* 1.80 6.25 # NoRestrctn I [2.29 6.01] -- intra
634-> GLN 46 HA - GLN 46 HG* 1.80 6.25 # NoRestrctn I [2.23 4.01] -- intra
641-> GLN 46 HB* - GLN 46 HE22 1.80 6.25 # NoRestrctn I [3.31 5.14] -- intra
642-> GLN 46 HB* - SER 47 HN 1.80 6.25 # NoRestrctn S [2.00 6.01] -- sequential
643-> GLN 46 HB* - SER 47 HA 1.80 6.25 # NoRestrctn S [2.00 6.01] -- sequential
645-> GLN 46 HG* - GLN 46 HE21 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
646-> GLN 46 HG* - GLN 46 HE22 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
653-> SER 47 HN - SER 47 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
654-> SER 47 HN - SER 47 HB* 1.80 6.25 # NoRestrctn I [2.29 3.93] -- intra
656-> SER 47 HA - MET 48 HN 1.80 6.25 # NoRestrctn S [2.00 3.99] -- sequential
660-> SER 47 HB* - MET 48 HN 1.80 6.25 # NoRestrctn S [2.00 6.01] -- sequential
661-> MET 48 HN - MET 48 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
662-> MET 48 HN - MET 48 HB2 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
663-> MET 48 HN - MET 48 HB1 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
664-> MET 48 HN - MET 48 HG* 1.80 6.25 # NoRestrctn I [2.29 6.01] -- intra
668-> MET 48 HA - MET 48 HG* 1.80 6.25 # NoRestrctn I [2.23 4.01] -- intra
670-> MET 48 HA - ILE 49 HN 1.80 6.25 # NoRestrctn S [2.00 3.99] -- sequential
677-> MET 48 HB* - ILE 49 HN 1.80 6.25 # NoRestrctn S [2.00 6.01] -- sequential
687-> ILE 49 HN - ILE 49 HA 1.80 4.38 # NoRestrctn I [2.22 2.95] -- intra
688-> ILE 49 HN - ILE 49 HB 1.80 4.38 # NoRestrctn I [2.00 4.30] -- intra
689-> ILE 49 HN - ILE 49 HG12 1.80 6.25 # NoRestrctn I [2.35 6.01] -- intra
690-> ILE 49 HN - ILE 49 HG11 1.80 6.25 # NoRestrctn I [2.35 6.01] -- intra
691-> ILE 49 HN - ILE 49 HG2* 1.80 6.25 # NoRestrctn I [2.04 4.91] -- intra
692-> ILE 49 HN - ILE 49 HD1* 1.80 6.25 # NoRestrctn I [2.29 6.01] -- intra
694-> ILE 49 HA - ILE 49 HG12 1.80 6.25 # NoRestrctn I [2.06 4.60] -- intra
695-> ILE 49 HA - ILE 49 HG11 1.80 6.25 # NoRestrctn I [2.06 4.60] -- intra
696-> ILE 49 HA - ILE 49 HG2* 1.80 6.25 # NoRestrctn I [2.63 3.78] -- intra
697-> ILE 49 HA - ILE 49 HD1* 1.80 6.25 # NoRestrctn I [2.11 5.99] -- intra
698-> ILE 49 HA - SER 50 HN 1.80 6.25 # NoRestrctn S [2.00 3.99] -- sequential
702-> ILE 49 HB - ILE 49 HD1* 1.80 6.25 # NoRestrctn I [2.63 3.78] -- intra
709-> ILE 49 HG2* - ILE 49 HD1* 1.80 6.25 # NoRestrctn I [2.92 5.00] -- intra
718-> SER 50 HN - SER 50 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
719-> SER 50 HN - SER 50 HB* 1.80 4.38 # NoRestrctn I [2.29 3.93] -- intra
721-> SER 50 HA - SER 51 HN 1.80 6.25 # NoRestrctn S [2.00 3.99] -- sequential
728-> SER 50 HB* - SER 51 HN 1.80 6.25 # NoRestrctn S [2.00 6.01] -- sequential
730-> SER 51 HN - SER 51 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
731-> SER 51 HN - SER 51 HB2 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
732-> SER 51 HN - SER 51 HB1 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
738-> SER 51 HA - ILE 52 HN 1.80 6.25 # NoRestrctn S [2.00 3.99] -- sequential
744-> ILE 52 HN - ILE 52 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
745-> ILE 52 HN - ILE 52 HB 1.80 4.38 # NoRestrctn I [2.00 4.30] -- intra
746-> ILE 52 HN - ILE 52 HG12 1.80 6.25 # NoRestrctn I [2.35 6.01] -- intra
747-> ILE 52 HN - ILE 52 HG11 1.80 6.25 # NoRestrctn I [2.35 6.01] -- intra
748-> ILE 52 HN - ILE 52 HG2* 1.80 6.25 # NoRestrctn I [2.04 4.91] -- intra
749-> ILE 52 HN - ILE 52 HD1* 1.80 6.25 # NoRestrctn I [2.29 6.01] -- intra
752-> ILE 52 HA - ILE 52 HG12 1.80 6.25 # NoRestrctn I [2.06 4.60] -- intra
753-> ILE 52 HA - ILE 52 HG11 1.80 6.25 # NoRestrctn I [2.06 4.60] -- intra
754-> ILE 52 HA - ILE 52 HG2* 1.80 6.25 # NoRestrctn I [2.63 3.78] -- intra
755-> ILE 52 HA - ILE 52 HD1* 1.80 6.25 # NoRestrctn I [2.11 5.99] -- intra
756-> ILE 52 HA - VAL 53 HN 1.80 6.25 # NoRestrctn S [2.00 3.99] -- sequential
759-> ILE 52 HB - ILE 52 HD1* 1.80 6.25 # NoRestrctn I [2.63 3.78] -- intra
762-> ILE 52 HG1* - ILE 52 HG2* 1.80 6.25 # NoRestrctn I [2.00 5.00] -- intra
763-> ILE 52 HG2* - ILE 52 HD1* 1.80 6.25 # NoRestrctn I [2.92 5.00] -- intra
767-> VAL 53 HN - VAL 53 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
768-> VAL 53 HN - VAL 53 HB 1.80 4.38 # NoRestrctn I [2.00 4.30] -- intra
769-> VAL 53 HN - VAL 53 HG* 1.80 6.25 # NoRestrctn I [2.35 4.35] -- intra
770-> VAL 53 HN - VAL 53 HG2* 1.80 6.25 # NoRestrctn I [2.29 6.01] -- intra
772-> VAL 53 HN - ASN 54 HB* 1.80 6.25 # NoRestrctn S [2.00 6.01] -- sequential
773-> VAL 53 HA - VAL 53 HG1* 1.80 6.25 # NoRestrctn I [2.23 4.90] -- intra
774-> VAL 53 HA - VAL 53 HG2* 1.80 6.25 # NoRestrctn I [2.00 4.50] -- intra
775-> VAL 53 HA - ASN 54 HN 1.80 6.25 # NoRestrctn S [2.00 3.99] -- sequential
782-> ASN 54 HN - ASN 54 HA 1.80 4.38 # NoRestrctn I [2.22 2.95] -- intra
783-> ASN 54 HN - ASN 54 HB* 1.80 4.38 # NoRestrctn I [2.29 3.93] -- intra
784-> ASN 54 HN - ASN 54 HD2* 1.80 6.25 # NoRestrctn I [2.29 6.01] -- intra
786-> ASN 54 HN - SER 55 HA 1.80 6.25 # NoRestrctn S [2.00 3.99] -- sequential
787-> ASN 54 HN - SER 55 HB* 1.80 6.25 # NoRestrctn S [2.00 6.01] -- sequential
788-> ASN 54 HA - SER 55 HN 1.80 4.38 # NoRestrctn S [2.00 3.99] -- sequential
789-> ASN 54 HA - SER 55 HB* 1.80 6.25 # NoRestrctn S [2.00 6.01] -- sequential
790-> ASN 54 HB* - ASN 54 HD21 1.80 6.25 # NoRestrctn I [2.38 3.90] -- intra
791-> ASN 54 HB* - ASN 54 HD22 1.80 6.25 # NoRestrctn I [2.38 3.90] -- intra
792-> ASN 54 HB* - SER 55 HN 1.80 6.25 # NoRestrctn S [2.00 6.01] -- sequential
795-> SER 55 HN - SER 55 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
796-> SER 55 HN - SER 55 HB* 1.80 6.25 # NoRestrctn I [2.29 3.93] -- intra
798-> SER 55 HA - THR 56 HN 1.80 6.25 # NoRestrctn S [2.00 3.99] -- sequential
800-> SER 55 HB* - THR 56 HN 1.80 6.25 # NoRestrctn S [2.00 6.01] -- sequential
803-> THR 56 HN - THR 56 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
804-> THR 56 HN - THR 56 HB 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
805-> THR 56 HN - THR 56 HG2* 1.80 6.25 # NoRestrctn I [2.04 5.99] -- intra
807-> THR 56 HA - THR 56 HG2* 1.80 6.25 # NoRestrctn I [2.00 4.50] -- intra
808-> THR 56 HA - TYR 57 HN 1.80 6.25 # NoRestrctn S [2.00 3.99] -- sequential
812-> TYR 57 HN - TYR 57 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
813-> TYR 57 HN - TYR 57 HB2 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
814-> TYR 57 HN - TYR 57 HB1 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
815-> TYR 57 HN - TYR 57 HD* 1.80 6.25 # NoRestrctn I [2.29 6.01] -- intra
818-> TYR 57 HA - TYR 58 HN 1.80 4.38 # NoRestrctn S [2.00 3.99] -- sequential
819-> TYR 57 HB2 - TYR 57 HD* 1.80 6.25 # FixedDistn I [0.00 0.00] -- intra
820-> TYR 57 HB1 - TYR 57 HD* 1.80 6.25 # FixedDistn I [0.00 0.00] -- intra
826-> TYR 58 HN - TYR 58 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
827-> TYR 58 HN - TYR 58 HB* 1.80 6.25 # NoRestrctn I [2.15 3.88] -- intra
828-> TYR 58 HN - TYR 58 HD* 1.80 6.25 # NoRestrctn I [2.29 6.01] -- intra
830-> TYR 58 HN - ALA 59 HA 1.80 6.25 # NoRestrctn S [2.00 3.99] -- sequential
832-> TYR 58 HA - ALA 59 HN 1.80 4.38 # NoRestrctn S [2.00 3.99] -- sequential
836-> ALA 59 HN - ALA 59 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
837-> ALA 59 HN - ALA 59 HB* 1.80 6.25 # NoRestrctn I [2.66 3.68] -- intra
839-> ALA 59 HA - ASN 60 HN 1.80 6.25 # NoRestrctn S [2.00 3.99] -- sequential
840-> ALA 59 HB* - ASN 60 HN 1.80 6.25 # NoRestrctn S [2.00 6.01] -- sequential
841-> ASN 60 HN - ASN 60 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
842-> ASN 60 HN - ASN 60 HB2 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
843-> ASN 60 HN - ASN 60 HB1 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
845-> ASN 60 HA - VAL 61 HN 1.80 4.38 # NoRestrctn S [2.00 3.99] -- sequential
847-> ASN 60 HB2 - ASN 60 HD21 1.80 6.25 # NoRestrctn I [2.10 3.57] -- intra
849-> ASN 60 HB1 - ASN 60 HD21 1.80 6.25 # NoRestrctn I [2.10 3.57] -- intra
853-> VAL 61 HN - VAL 61 HA 1.80 4.38 # NoRestrctn I [2.22 2.95] -- intra
854-> VAL 61 HN - VAL 61 HB 1.80 4.38 # NoRestrctn I [2.00 4.30] -- intra
855-> VAL 61 HN - VAL 61 HG* 1.80 6.25 # NoRestrctn I [2.35 4.35] -- intra
857-> VAL 61 HA - VAL 61 HG* 1.80 6.25 # NoRestrctn I [2.46 4.44] -- intra
858-> VAL 61 HA - SER 62 HN 1.80 4.38 # NoRestrctn S [2.00 3.99] -- sequential
868-> SER 62 HN - SER 62 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
869-> SER 62 HN - SER 62 HB2 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
870-> SER 62 HN - SER 62 HB1 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
872-> SER 62 HA - ALA 63 HN 1.80 4.38 # NoRestrctn S [2.00 3.99] -- sequential
873-> SER 62 HA - ALA 63 HB* 1.80 6.25 # NoRestrctn S [2.00 6.01] -- sequential
881-> ALA 63 HN - ALA 63 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
882-> ALA 63 HN - ALA 63 HB* 1.80 6.25 # NoRestrctn I [2.66 3.68] -- intra
884-> ALA 63 HA - ALA 64 HN 1.80 6.25 # NoRestrctn S [2.00 3.99] -- sequential
887-> ALA 63 HB* - ALA 64 HN 1.80 6.25 # NoRestrctn S [2.00 6.01] -- sequential
888-> ALA 64 HN - ALA 64 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
889-> ALA 64 HN - ALA 64 HB* 1.80 6.25 # NoRestrctn I [2.66 3.68] -- intra
891-> ALA 64 HA - LYS 65 HN 1.80 6.25 # NoRestrctn S [2.00 3.99] -- sequential
896-> ALA 64 HB* - LYS 65 HN 1.80 6.25 # NoRestrctn S [2.00 6.01] -- sequential
899-> LYS 65 HN - LYS 65 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
900-> LYS 65 HN - LYS 65 HB2 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
901-> LYS 65 HN - LYS 65 HB1 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
902-> LYS 65 HN - LYS 65 HG2 1.80 6.25 # NoRestrctn I [2.35 6.01] -- intra
903-> LYS 65 HN - LYS 65 HG1 1.80 6.25 # NoRestrctn I [2.35 6.01] -- intra
906-> LYS 65 HA - LYS 65 HG2 1.80 6.25 # NoRestrctn I [2.06 4.60] -- intra
907-> LYS 65 HA - LYS 65 HG1 1.80 6.25 # NoRestrctn I [2.06 4.60] -- intra
910-> LYS 65 HA - CYS 66 HN 1.80 6.25 # NoRestrctn S [2.00 3.99] -- sequential
915-> LYS 65 HB2 - LYS 65 HD* 1.80 6.25 # NoRestrctn I [2.00 4.90] -- intra
916-> LYS 65 HB1 - LYS 65 HD* 1.80 6.25 # NoRestrctn I [2.00 4.90] -- intra
926-> CYS 66 HN - CYS 66 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
927-> CYS 66 HN - CYS 66 HB2 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
928-> CYS 66 HN - CYS 66 HB1 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
930-> CYS 66 HA - GLN 67 HN 1.80 6.25 # NoRestrctn S [2.00 3.99] -- sequential
935-> GLN 67 HN - GLN 67 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
936-> GLN 67 HN - GLN 67 HB2 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
937-> GLN 67 HN - GLN 67 HB1 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
938-> GLN 67 HN - GLN 67 HG* 1.80 6.25 # NoRestrctn I [2.29 6.01] -- intra
941-> GLN 67 HA - GLN 67 HG* 1.80 6.25 # NoRestrctn I [2.23 4.01] -- intra
943-> GLN 67 HA - GLU 68 HN 1.80 6.25 # NoRestrctn S [2.00 3.99] -- sequential
949-> GLN 67 HB1 - GLN 67 HE* 1.80 6.25 # Duplicated ( 948)
952-> GLN 67 HB* - GLU 68 HA 1.80 6.25 # NoRestrctn S [2.00 6.01] -- sequential
953-> GLN 67 HG* - GLN 67 HE21 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
954-> GLN 67 HG* - GLN 67 HE22 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
956-> GLU 68 HN - GLU 68 HA 1.80 4.38 # NoRestrctn I [2.22 2.95] -- intra
957-> GLU 68 HN - GLU 68 HB* 1.80 4.38 # NoRestrctn I [2.29 3.93] -- intra
959-> GLU 68 HA - GLU 68 HG* 1.80 6.25 # NoRestrctn I [2.23 4.01] -- intra
960-> GLU 68 HA - PHE 69 HN 1.80 6.25 # NoRestrctn S [2.00 3.99] -- sequential
965-> GLU 68 HB* - PHE 69 HN 1.80 6.25 # NoRestrctn S [2.00 6.01] -- sequential
967-> PHE 69 HN - PHE 69 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
968-> PHE 69 HN - PHE 69 HB2 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
969-> PHE 69 HN - PHE 69 HB1 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
970-> PHE 69 HN - PHE 69 HD* 1.80 6.25 # NoRestrctn I [2.29 6.01] -- intra
972-> PHE 69 HN - GLY 70 HA* 1.80 6.25 # NoRestrctn S [2.00 3.55] -- sequential
974-> PHE 69 HA - GLY 70 HN 1.80 6.25 # NoRestrctn S [2.00 3.99] -- sequential
980-> PHE 69 HB2 - PHE 69 HD* 1.80 6.25 # FixedDistn I [0.00 0.00] -- intra
981-> PHE 69 HB1 - PHE 69 HD* 1.80 6.25 # FixedDistn I [0.00 0.00] -- intra
990-> GLY 70 HN - GLY 70 HA* 1.80 6.25 # NoRestrctn I [2.00 2.99] -- intra
992-> GLY 70 HA* - ARG 71 HN 1.80 6.25 # NoRestrctn S [2.00 3.55] -- sequential
998-> ARG 71 HN - ARG 71 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
999-> ARG 71 HN - ARG 71 HB2 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
1000-> ARG 71 HN - ARG 71 HB1 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
1001-> ARG 71 HN - ARG 71 HG2 1.80 6.25 # NoRestrctn I [2.35 6.01] -- intra
1002-> ARG 71 HN - ARG 71 HG1 1.80 6.25 # NoRestrctn I [2.35 6.01] -- intra
1003-> ARG 71 HN - ARG 71 HD* 1.80 6.25 # NoRestrctn I [2.29 6.01] -- intra
1004-> ARG 71 HN - TRP 72 HB* 1.80 6.25 # NoRestrctn S [2.00 6.01] -- sequential
1005-> ARG 71 HA - ARG 71 HG2 1.80 6.25 # NoRestrctn I [2.06 4.60] -- intra
1006-> ARG 71 HA - ARG 71 HG1 1.80 6.25 # NoRestrctn I [2.06 4.60] -- intra
1009-> ARG 71 HA - TRP 72 HN 1.80 6.25 # NoRestrctn S [2.00 3.99] -- sequential
1019-> TRP 72 HN - TRP 72 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
1020-> TRP 72 HN - TRP 72 HB* 1.80 6.25 # NoRestrctn I [2.29 3.93] -- intra
1023-> TRP 72 HA - TYR 73 HN 1.80 6.25 # NoRestrctn S [2.00 3.99] -- sequential
1029-> TRP 72 HB* - TYR 73 HN 1.80 6.25 # NoRestrctn S [2.00 6.01] -- sequential
1036-> TYR 73 HN - TYR 73 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
1037-> TYR 73 HN - TYR 73 HB2 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
1038-> TYR 73 HN - TYR 73 HB1 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
1039-> TYR 73 HN - TYR 73 HD* 1.80 6.25 # NoRestrctn I [2.29 6.01] -- intra
1042-> TYR 73 HA - LYS 74 HN 1.80 6.25 # NoRestrctn S [2.00 3.99] -- sequential
1049-> TYR 73 HB2 - TYR 73 HD* 1.80 6.25 # FixedDistn I [0.00 0.00] -- intra
1050-> TYR 73 HB1 - TYR 73 HD* 1.80 6.25 # FixedDistn I [0.00 0.00] -- intra
1060-> LYS 74 HN - LYS 74 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
1061-> LYS 74 HN - LYS 74 HB2 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
1062-> LYS 74 HN - LYS 74 HB1 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
1063-> LYS 74 HN - LYS 74 HG2 1.80 6.25 # NoRestrctn I [2.35 6.01] -- intra
1064-> LYS 74 HN - LYS 74 HG1 1.80 6.25 # NoRestrctn I [2.35 6.01] -- intra
1067-> LYS 74 HN - HIS 75 HB* 1.80 6.25 # NoRestrctn S [2.00 6.01] -- sequential
1069-> LYS 74 HA - LYS 74 HG2 1.80 6.25 # NoRestrctn I [2.06 4.60] -- intra
1070-> LYS 74 HA - LYS 74 HG1 1.80 6.25 # NoRestrctn I [2.06 4.60] -- intra
1071-> LYS 74 HA - HIS 75 HN 1.80 6.25 # NoRestrctn S [2.00 3.99] -- sequential
1081-> HIS 75 HN - HIS 75 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
1082-> HIS 75 HN - HIS 75 HB2 1.80 4.38 # NoRestrctn I [2.00 4.30] -- intra
1083-> HIS 75 HN - HIS 75 HB1 1.80 4.38 # NoRestrctn I [2.00 4.30] -- intra
1085-> HIS 75 HA - PHE 76 HN 1.80 6.25 # NoRestrctn S [2.00 3.99] -- sequential
1091-> PHE 76 HN - PHE 76 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
1092-> PHE 76 HN - PHE 76 HB2 1.80 4.38 # NoRestrctn I [2.00 4.30] -- intra
1093-> PHE 76 HN - PHE 76 HB1 1.80 4.38 # NoRestrctn I [2.00 4.30] -- intra
1094-> PHE 76 HN - PHE 76 HD* 1.80 6.25 # NoRestrctn I [2.29 6.01] -- intra
1097-> PHE 76 HA - LYS 77 HN 1.80 6.25 # NoRestrctn S [2.00 3.99] -- sequential
1098-> PHE 76 HB2 - PHE 76 HD* 1.80 6.25 # FixedDistn I [0.00 0.00] -- intra
1099-> PHE 76 HB1 - PHE 76 HD* 1.80 6.25 # FixedDistn I [0.00 0.00] -- intra
1102-> PHE 76 HB* - LYS 77 HA 1.80 6.25 # NoRestrctn S [2.00 6.01] -- sequential
1106-> LYS 77 HN - LYS 77 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
1107-> LYS 77 HN - LYS 77 HB2 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
1108-> LYS 77 HN - LYS 77 HB1 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
1109-> LYS 77 HN - LYS 77 HG* 1.80 6.25 # NoRestrctn I [2.29 6.01] -- intra
1110-> LYS 77 HN - LYS 77 HD* 1.80 6.25 # NoRestrctn I [2.29 6.01] -- intra
1112-> LYS 77 HA - LYS 77 HG* 1.80 6.25 # NoRestrctn I [2.23 4.01] -- intra
1114-> LYS 77 HA - LYS 78 HN 1.80 6.25 # NoRestrctn S [2.00 3.99] -- sequential
1115-> LYS 77 HB2 - LYS 77 HD* 1.80 6.25 # NoRestrctn I [2.00 4.90] -- intra
1116-> LYS 77 HB1 - LYS 77 HD* 1.80 6.25 # NoRestrctn I [2.00 4.90] -- intra
1122-> LYS 77 HG* - LYS 77 HE2 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
1125-> LYS 78 HN - LYS 78 HA 1.80 4.38 # NoRestrctn I [2.22 2.95] -- intra
1126-> LYS 78 HN - LYS 78 HB* 1.80 4.38 # NoRestrctn I [2.29 3.93] -- intra
1127-> LYS 78 HN - LYS 78 HG2 1.80 6.25 # NoRestrctn I [2.35 6.01] -- intra
1128-> LYS 78 HN - LYS 78 HG1 1.80 6.25 # NoRestrctn I [2.35 6.01] -- intra
1130-> LYS 78 HA - LYS 78 HG2 1.80 6.25 # NoRestrctn I [2.06 4.60] -- intra
1131-> LYS 78 HA - LYS 78 HG1 1.80 6.25 # NoRestrctn I [2.06 4.60] -- intra
1133-> LYS 78 HA - THR 79 HN 1.80 6.25 # NoRestrctn S [2.00 3.99] -- sequential
1136-> LYS 78 HB* - THR 79 HN 1.80 6.25 # NoRestrctn S [2.00 6.01] -- sequential
1140-> THR 79 HN - THR 79 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
1141-> THR 79 HN - THR 79 HB 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
1142-> THR 79 HN - THR 79 HG2* 1.80 6.25 # NoRestrctn I [2.04 5.99] -- intra
1144-> THR 79 HA - THR 79 HG2* 1.80 6.25 # NoRestrctn I [2.00 4.50] -- intra
1145-> THR 79 HA - LYS 80 HN 1.80 6.25 # NoRestrctn S [2.00 3.99] -- sequential
1148-> LYS 80 HN - LYS 80 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
1149-> LYS 80 HN - LYS 80 HB2 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
1150-> LYS 80 HN - LYS 80 HB1 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
1151-> LYS 80 HN - LYS 80 HG* 1.80 6.25 # NoRestrctn I [2.29 6.01] -- intra
1153-> LYS 80 HA - LYS 80 HG* 1.80 6.25 # NoRestrctn I [2.23 4.01] -- intra
1155-> LYS 80 HA - ASP 81 HN 1.80 6.25 # NoRestrctn S [2.00 3.99] -- sequential
1157-> LYS 80 HA - ASP 81 HB* 1.80 6.25 # NoRestrctn S [2.00 6.01] -- sequential
1161-> LYS 80 HG* - LYS 80 HE* 1.80 6.25 # NoRestrctn I [2.52 3.73] -- intra
1163-> ASP 81 HN - ASP 81 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
1164-> ASP 81 HN - ASP 81 HB2 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
1165-> ASP 81 HN - ASP 81 HB1 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
1167-> ASP 81 HA - MET 82 HN 1.80 6.25 # NoRestrctn S [2.00 3.99] -- sequential
1170-> MET 82 HN - MET 82 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
1171-> MET 82 HN - MET 82 HB2 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
1172-> MET 82 HN - MET 82 HB1 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
1173-> MET 82 HN - MET 82 HG* 1.80 6.25 # NoRestrctn I [2.29 6.01] -- intra
1174-> MET 82 HA - MET 82 HG2 1.80 6.25 # NoRestrctn I [2.06 4.60] -- intra
1175-> MET 82 HA - MET 82 HG1 1.80 6.25 # NoRestrctn I [2.06 4.60] -- intra
1176-> MET 82 HA - MET 83 HN 1.80 6.25 # NoRestrctn S [2.00 3.99] -- sequential
1182-> MET 83 HN - MET 83 HA 1.80 6.25 # NoRestrctn I [2.22 2.95] -- intra
1183-> MET 83 HN - MET 83 HB2 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
1184-> MET 83 HN - MET 83 HB1 1.80 6.25 # NoRestrctn I [2.00 4.30] -- intra
1185-> MET 83 HN - MET 83 HG* 1.80 6.25 # NoRestrctn I [2.29 6.01] -- intra
1186-> MET 83 HA - MET 83 HG2 1.80 6.25 # NoRestrctn I [2.06 4.60] -- intra
1187-> MET 83 HA - MET 83 HG1 1.80 6.25 # NoRestrctn I [2.06 4.60] -- intra
====== TOTAL ======: 478
table of distance constraints violations
Residual Violations greater than 0.10
7-> LEU 12 HA - LYS 77 HD* [ 1.80 6.25] 0.00 0.00 0.00 0.00 0.33 0.24 0.04 0.09 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.05 0.00 0.00 - 7 [ 0.02 .. 0.33]
9-> LEU 12 HB* - LYS 77 HD* [ 1.80 6.25] 0.00 0.02 0.00 0.00 0.00 0.00 0.26 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 3 [ 0.02 .. 0.26]
20-> PRO 14 HA - GLN 16 HN [ 1.80 6.25] 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]
329-> LEU 30 HG - LYS 31 HA [ 1.80 6.25] 0.00 0.00 0.00 0.40 0.00 0.00 0.00 0.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.45 - 3 [ 0.40 .. 0.45]
339-> LEU 30 HD1* - SER 36 HN [ 1.80 6.25] 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.10 - 3 [ 0.10 .. 0.12]
794-> ASN 54 HB* - THR 56 HG2* [ 1.80 6.25] 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 0.02 0.00 0.00 0.15 0.00 0.00 - 2 [ 0.02 .. 0.15]
825-> TYR 57 HD* - TYR 58 HA [ 1.80 6.25] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.00 - 1 [ 0.11 .. 0.11]
-------------------------------------------
Number of Violations greater than 0.10 0 0 0 2 1 1 1 2 0 0 1 0 0 0 0 1 0 2 0 1
-------------------------------------------
---- 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: 0 0 0 1 0 0 0 1 0 0 1 0 0 0 0 0 0 2 0 0 0.25
0.2 - 0.5 ang: 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 1 0 0 0 1 0.35
> 0.5 ang: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.00
Total : 3 4 3 7 4 2 4 7 2 1 6 4 1 2 6 6 2 6 2 5 3.85
Minimum Violation : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Maximum Violation : 0.008 0.093 0.046 0.402 0.332 0.240 0.262 0.402 0.028 0.021 0.134 0.073 0.020 0.071 0.076 0.324 0.086 0.145 0.058 0.447 0.447
Max Intra Viol : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.028 0.000 0.015 0.000 0.000 0.000 0.000 0.000 0.000 0.012 0.000 0.000 0.028
Max Seque Viol : 0.001 0.093 0.046 0.402 0.022 0.000 0.072 0.402 0.012 0.000 0.031 0.000 0.020 0.000 0.076 0.000 0.009 0.111 0.000 0.447 0.447
Max Medium Viol : 0.008 0.000 0.000 0.068 0.000 0.000 0.000 0.000 0.000 0.000 0.134 0.073 0.000 0.040 0.041 0.002 0.000 0.145 0.058 0.000 0.145
Max Long Viol : 0.002 0.025 0.000 0.119 0.332 0.240 0.262 0.175 0.000 0.021 0.054 0.061 0.000 0.071 0.034 0.324 0.086 0.049 0.004 0.096 0.332
Average Violation : 0.000 0.000 0.000 0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.00022
Avge Intra Viol : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.00001
Avge Seque Viol : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.00010
Avge Mediu Viol : 0.000 0.000 0.000 0.002 0.000 0.000 0.000 0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.00042
Avge Long Viol : 0.000 0.000 0.000 0.001 0.002 0.002 0.002 0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 0.001 0.001 0.000 0.001 0.00081
RMS Violation : 0.000 0.003 0.001 0.012 0.010 0.007 0.008 0.013 0.001 0.001 0.004 0.003 0.001 0.002 0.003 0.010 0.003 0.006 0.002 0.013 0.00674
RMS Intra : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000 0.00036
RMS Sequential : 0.000 0.000 0.000 0.004 0.000 0.000 0.000 0.000 0.000 0.000 0.007 0.004 0.000 0.002 0.003 0.000 0.000 0.008 0.003 0.000 0.00290
RMS Medium range : 0.000 0.006 0.003 0.026 0.001 0.000 0.005 0.027 0.001 0.000 0.002 0.000 0.001 0.000 0.005 0.000 0.001 0.007 0.000 0.029 0.01099
RMS Long range : 0.000 0.002 0.000 0.010 0.027 0.020 0.021 0.017 0.000 0.002 0.004 0.005 0.000 0.006 0.003 0.027 0.007 0.005 0.000 0.008 0.01210
Final --global-- Summary for 20 models, 1190 NOEs/model, 23800 NOEs total
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Summ of viol : 5.252
Summ sq. viol : 1.082
Maximum viol : 0.447
Average viol : 0.00022
RMSD viol : 0.00674
Std. Dev. viol : 0.00674
RMS Intra : 0.00036
RMS Seque : 0.00290
RMS Medi : 0.01099
RMS Long : 0.01210
table of dihedral angle constraints violations
27-> [LEU A 30] PHI -105.1 -25.1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 1 [ 0.0 .. 3.2]
28-> [LEU A 30] PSI -76.4 23.6 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 1 [ 0.0 .. 2.0]
48-> [CYS A 42] PSI 37.7 137.6 0.0 0.5 0.0 17.3 0.0 17.9 12.2 0.0 4.6 0.0 18.0 0.0 5.4 11.7 0.0 19.7 18.6 0.9 17.4 17.3 - 13 [ 0.0 .. 19.7]
---- ACOSummary Of Residual ACO Constraint Violations ----
Mod 1 Mod 2 Mod 3 Mod 4 Mod 5 Mod 6 Mod 7 Mod 8 Mod 9 Mod 10 Mod 11 Mod 12 Mod 13 Mod 14 Mod 15 Mod 16 Mod 17 Mod 18 Mod 19 Mod 20 Averages
~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~~~~~~
1 - 10. degrees : 0 0 0 0 0 0 0 0 1 0 0 2 1 0 0 0 0 0 0 0 0.20
> 10. degrees : 0 0 0 1 0 1 1 0 0 0 1 0 0 1 0 1 1 0 1 1 0.45
Total : 0 1 0 1 0 1 1 0 1 0 1 2 1 1 0 1 1 1 1 1 0.75
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 0.5 0.0 17.3 0.0 17.9 12.2 0.0 4.6 0.0 18.0 3.2 5.4 11.7 0.0 19.7 18.6 0.9 17.4 17.3 19.66
Max PHI Viol : 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.23
Max PSI Viol : 0.0 0.5 0.0 17.3 0.0 17.9 12.2 0.0 4.6 0.0 18.0 2.0 5.4 11.7 0.0 19.7 18.6 0.9 17.4 17.3 19.66
Average Violation : 0.0 0.0 0.0 0.2 0.0 0.2 0.1 0.0 0.1 0.0 0.2 0.1 0.1 0.1 0.0 0.2 0.2 0.0 0.2 0.2 0.093
Avge PHI Viol : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.268 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.060
Avge PSI Viol : 0.000 0.105 0.000 0.619 0.000 0.630 0.522 0.000 0.321 0.000 0.633 0.211 0.346 0.510 0.000 0.661 0.643 0.144 0.621 0.620 0.426
RMS Violation : 0.000 0.052 0.000 1.820 0.000 1.886 1.290 0.000 0.490 0.000 1.900 0.400 0.567 1.235 0.000 2.073 1.959 0.098 1.831 1.824 1.209
RMS PHI Viol : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.481 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.108
RMS PSI Viol : 0.000 0.074 0.000 2.573 0.000 2.667 1.825 0.000 0.693 0.000 2.687 0.298 0.802 1.746 0.000 2.931 2.770 0.139 2.589 2.580 1.706
Final --global-- Summary for 20 models, 90 ACOs/model, 1800 ACOs total
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Summ. Viol. : 166.73
Summ. Sq. Viol. : 2629.20
Max. Viol. : 19.663
Avg. Viol. : 0.09263
RMS Viol. : 1.20858
Std. Dev. Viol. : 1.20503
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 0.579 0.733 0.430 0.290
GLY A 2 0.297 0.297
HIS A 3 0.583 0.330 0.558 0.719
HIS A 4 0.614 0.574 0.571 0.394
HIS A 5 0.752 0.318 0.598 0.578
HIS A 6 0.350 0.533 0.723 0.729
HIS A 7 0.683 0.424 0.486 0.367
HIS A 8 0.554 0.600 0.362 0.450
SER A 9 0.562 0.511 0.251
HIS A 10 0.574 0.726 0.928 0.724
MET A 11 0.994 0.968 0.869 0.439 0.139 11 11
LEU A 12 0.986 0.997 0.666 0.699 12 12
PRO A 13 0.991 0.966 0.960 0.936 13 13
PRO A 14 0.986 0.688 0.889 0.814
GLU A 15 0.652 0.590 0.656 0.307 0.827
GLN A 16 0.506 0.657 0.536 0.211 0.712
TRP A 17 0.776 0.860 0.996 0.901
SER A 18 0.883 0.987 0.662 18
HIS A 19 0.992 0.986 0.245 0.041 19 19
THR A 20 0.985 0.992 0.603 20 20
THR A 21 0.997 0.998 0.922 21 21
VAL A 22 0.999 0.997 0.856 22 22
ARG A 23 0.995 0.997 0.872 0.866 0.363 0.758 1.000 23 23
ASN A 24 0.998 0.998 1.000 0.999 24 24
ALA A 25 0.999 0.996 25 25
LEU A 26 0.999 0.995 0.786 0.867 26 26
LYS A 27 0.999 0.993 0.810 0.999 0.999 0.998 27 27
ASP A 28 0.988 0.999 0.998 0.960 28 28
LEU A 29 0.997 0.991 0.999 1.000 29 29
LEU A 30 0.987 0.975 0.813 0.782 30 30
LYS A 31 0.995 0.994 0.633 0.999 0.999 0.996 31 31
ASP A 32 0.989 0.970 0.922 0.971 32 32
MET A 33 0.978 0.979 0.716 0.745 0.259 33 33
ASN A 34 0.988 0.976 0.350 0.859 34 34
GLN A 35 0.995 0.996 0.681 0.957 0.660 35 35
SER A 36 0.996 0.996 0.419 36 36
SER A 37 0.997 0.996 0.708 37 37
LEU A 38 0.999 0.997 0.764 0.750 38 38
ALA A 39 0.999 0.998 39 39
LYS A 40 0.994 0.996 0.670 0.999 1.000 1.000 40 40
GLU A 41 0.993 0.993 0.997 0.652 0.923 41 41
CYS A 42 0.992 0.985 0.422 42 42
PRO A 43 0.991 0.888 0.913 0.831 43
LEU A 44 0.950 0.994 0.983 0.694 44 44
SER A 45 0.994 0.970 0.682 45 45
GLN A 46 0.998 0.997 0.999 0.997 0.955 46 46
SER A 47 0.998 0.997 0.681 47 47
MET A 48 0.996 0.997 0.723 0.405 0.119 48 48
ILE A 49 0.998 0.998 1.000 0.921 49 49
SER A 50 0.995 0.994 0.398 50 50
SER A 51 0.996 0.997 0.690 51 51
ILE A 52 0.992 0.991 0.918 0.921 52 52
VAL A 53 0.993 0.988 0.944 53 53
ASN A 54 0.982 0.946 0.999 0.981 54 54
SER A 55 0.284 0.603 0.557
THR A 56 0.842 0.891 0.514 56
TYR A 57 0.971 0.792 0.850 0.992
TYR A 58 0.778 0.427 0.374 0.977
ALA A 59 0.465 0.311
ASN A 60 0.513 0.621 0.414 0.883
VAL A 61 0.861 0.953 0.273 61
SER A 62 0.990 0.959 0.668 62 62
ALA A 63 0.997 0.998 63 63
ALA A 64 0.999 0.997 64 64
LYS A 65 0.995 0.998 0.997 0.310 0.988 0.997 65 65
CYS A 66 0.990 0.996 0.815 66 66
GLN A 67 0.998 0.996 0.622 0.519 0.813 67 67
GLU A 68 0.998 0.992 0.934 0.618 0.914 68 68
PHE A 69 0.998 0.997 0.996 0.994 69 69
GLY A 70 0.999 0.998 70 70
ARG A 71 0.999 0.997 0.649 0.998 0.534 0.633 1.000 71 71
TRP A 72 0.998 0.998 0.998 0.999 72 72
TYR A 73 0.998 0.997 0.993 0.996 73 73
LYS A 74 0.997 0.994 0.802 0.947 0.794 0.999 74 74
HIS A 75 0.982 0.991 0.999 0.127 75 75
PHE A 76 0.998 0.996 0.999 0.998 76 76
LYS A 77 0.972 0.963 0.562 0.549 0.923 0.674 77 77
LYS A 78 0.383 0.556 0.683 0.999 0.999 0.999
THR A 79 0.442 0.542 0.436
LYS A 80 0.285 0.584 0.479 0.791 0.999 0.999
ASP A 81 0.718 0.353 0.539 0.944
MET A 82 0.575 0.253 0.627 0.426 0.427
MET A 83 0.568 0.515 0.294 0.494
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 `HR4435B_R3Cons_em_bcr3.pdb'
>
> Kabsch RMSD of backbone atoms in res. A[11..13],A[19..42],A[44..54],A[62..77],for model 1 is: 0.917
> Kabsch RMSD of backbone atoms in res. A[11..13],A[19..42],A[44..54],A[62..77],for model 2 is: 0.599 (*)
> Kabsch RMSD of backbone atoms in res. A[11..13],A[19..42],A[44..54],A[62..77],for model 3 is: 0.994
> Kabsch RMSD of backbone atoms in res. A[11..13],A[19..42],A[44..54],A[62..77],for model 4 is: 0.797
> Kabsch RMSD of backbone atoms in res. A[11..13],A[19..42],A[44..54],A[62..77],for model 5 is: 0.702
> Kabsch RMSD of backbone atoms in res. A[11..13],A[19..42],A[44..54],A[62..77],for model 6 is: 0.990
> Kabsch RMSD of backbone atoms in res. A[11..13],A[19..42],A[44..54],A[62..77],for model 7 is: 0.889
> Kabsch RMSD of backbone atoms in res. A[11..13],A[19..42],A[44..54],A[62..77],for model 8 is: 0.951
> Kabsch RMSD of backbone atoms in res. A[11..13],A[19..42],A[44..54],A[62..77],for model 9 is: 1.201
> Kabsch RMSD of backbone atoms in res. A[11..13],A[19..42],A[44..54],A[62..77],for model 10 is: 0.621
> Kabsch RMSD of backbone atoms in res. A[11..13],A[19..42],A[44..54],A[62..77],for model 11 is: 0.673
> Kabsch RMSD of backbone atoms in res. A[11..13],A[19..42],A[44..54],A[62..77],for model 12 is: 1.358
> Kabsch RMSD of backbone atoms in res. A[11..13],A[19..42],A[44..54],A[62..77],for model 13 is: 0.662
> Kabsch RMSD of backbone atoms in res. A[11..13],A[19..42],A[44..54],A[62..77],for model 14 is: 1.054
> Kabsch RMSD of backbone atoms in res. A[11..13],A[19..42],A[44..54],A[62..77],for model 15 is: 1.219
> Kabsch RMSD of backbone atoms in res. A[11..13],A[19..42],A[44..54],A[62..77],for model 16 is: 1.100
> Kabsch RMSD of backbone atoms in res. A[11..13],A[19..42],A[44..54],A[62..77],for model 17 is: 0.943
> Kabsch RMSD of backbone atoms in res. A[11..13],A[19..42],A[44..54],A[62..77],for model 18 is: 0.742
> Kabsch RMSD of backbone atoms in res. A[11..13],A[19..42],A[44..54],A[62..77],for model 19 is: 0.676
> Kabsch RMSD of backbone atoms in res. A[11..13],A[19..42],A[44..54],A[62..77],for model 20 is: 0.946
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[11..13],[19..42],[44..54],[62..77], is: 0.902
> Range of RMSD values to reference struct. is 0.599 to 1.358
> Kabsch RMSD of heavy atoms in res. A[11..13],A[19..42],A[44..54],A[62..77],for model 1 is: 1.222
> Kabsch RMSD of heavy atoms in res. A[11..13],A[19..42],A[44..54],A[62..77],for model 2 is: 1.011 (*)
> Kabsch RMSD of heavy atoms in res. A[11..13],A[19..42],A[44..54],A[62..77],for model 3 is: 1.265
> Kabsch RMSD of heavy atoms in res. A[11..13],A[19..42],A[44..54],A[62..77],for model 4 is: 1.124
> Kabsch RMSD of heavy atoms in res. A[11..13],A[19..42],A[44..54],A[62..77],for model 5 is: 1.103
> Kabsch RMSD of heavy atoms in res. A[11..13],A[19..42],A[44..54],A[62..77],for model 6 is: 1.514
> Kabsch RMSD of heavy atoms in res. A[11..13],A[19..42],A[44..54],A[62..77],for model 7 is: 1.213
> Kabsch RMSD of heavy atoms in res. A[11..13],A[19..42],A[44..54],A[62..77],for model 8 is: 1.250
> Kabsch RMSD of heavy atoms in res. A[11..13],A[19..42],A[44..54],A[62..77],for model 9 is: 1.447
> Kabsch RMSD of heavy atoms in res. A[11..13],A[19..42],A[44..54],A[62..77],for model 10 is: 1.114
> Kabsch RMSD of heavy atoms in res. A[11..13],A[19..42],A[44..54],A[62..77],for model 11 is: 1.209
> Kabsch RMSD of heavy atoms in res. A[11..13],A[19..42],A[44..54],A[62..77],for model 12 is: 1.836
> Kabsch RMSD of heavy atoms in res. A[11..13],A[19..42],A[44..54],A[62..77],for model 13 is: 1.073
> Kabsch RMSD of heavy atoms in res. A[11..13],A[19..42],A[44..54],A[62..77],for model 14 is: 1.446
> Kabsch RMSD of heavy atoms in res. A[11..13],A[19..42],A[44..54],A[62..77],for model 15 is: 1.592
> Kabsch RMSD of heavy atoms in res. A[11..13],A[19..42],A[44..54],A[62..77],for model 16 is: 1.530
> Kabsch RMSD of heavy atoms in res. A[11..13],A[19..42],A[44..54],A[62..77],for model 17 is: 1.270
> Kabsch RMSD of heavy atoms in res. A[11..13],A[19..42],A[44..54],A[62..77],for model 18 is: 1.312
> Kabsch RMSD of heavy atoms in res. A[11..13],A[19..42],A[44..54],A[62..77],for model 19 is: 1.132
> Kabsch RMSD of heavy atoms in res. A[11..13],A[19..42],A[44..54],A[62..77],for model 20 is: 1.374
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[11..13],[19..42],[44..54],[62..77], is: 1.302
> Range of RMSD values to reference struct. is 1.011 to 1.836
Text report of backbone RMSD for entire protein
> Kabsch RMSD of backb atoms in res. *[1..83],for model 1 is: 2.839
> Kabsch RMSD of backb atoms in res. *[1..83],for model 2 is: 4.640
> Kabsch RMSD of backb atoms in res. *[1..83],for model 3 is: 3.715
> Kabsch RMSD of backb atoms in res. *[1..83],for model 4 is: 4.774
> Kabsch RMSD of backb atoms in res. *[1..83],for model 5 is: 3.704
> Kabsch RMSD of backb atoms in res. *[1..83],for model 6 is: 4.861
> Kabsch RMSD of backb atoms in res. *[1..83],for model 7 is: 5.670
> Kabsch RMSD of backb atoms in res. *[1..83],for model 8 is: 4.423
> Kabsch RMSD of backb atoms in res. *[1..83],for model 9 is: 3.310
> Kabsch RMSD of backb atoms in res. *[1..83],for model 10 is: 2.568
> Kabsch RMSD of backb atoms in res. *[1..83],for model 11 is: 3.806
> Kabsch RMSD of backb atoms in res. *[1..83],for model 12 is: 3.782
> Kabsch RMSD of backb atoms in res. *[1..83],for model 13 is: 4.132
> Kabsch RMSD of backb atoms in res. *[1..83],for model 14 is: 3.814
> Kabsch RMSD of backb atoms in res. *[1..83],for model 15 is: 3.281
> Kabsch RMSD of backb atoms in res. *[1..83],for model 16 is: 3.941
> Kabsch RMSD of backb atoms in res. *[1..83],for model 17 is: 3.352
> Kabsch RMSD of backb atoms in res. *[1..83],for model 18 is: 5.403
> Kabsch RMSD of backb atoms in res. *[1..83],for model 19 is: 2.455 (*)
> Kabsch RMSD of backb atoms in res. *[1..83],for model 20 is: 4.779
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[1..83], is: 3.962
> Range of RMSD values to reference struct. is 2.455 to 5.670
Text report of heavy atom RMSD for entire protein
> Kabsch RMSD of heavy atoms in res. *[1..83],for model 1 is: 3.321
> Kabsch RMSD of heavy atoms in res. *[1..83],for model 2 is: 5.062
> Kabsch RMSD of heavy atoms in res. *[1..83],for model 3 is: 4.063
> Kabsch RMSD of heavy atoms in res. *[1..83],for model 4 is: 5.015
> Kabsch RMSD of heavy atoms in res. *[1..83],for model 5 is: 3.980
> Kabsch RMSD of heavy atoms in res. *[1..83],for model 6 is: 5.306
> Kabsch RMSD of heavy atoms in res. *[1..83],for model 7 is: 6.178
> Kabsch RMSD of heavy atoms in res. *[1..83],for model 8 is: 4.735
> Kabsch RMSD of heavy atoms in res. *[1..83],for model 9 is: 3.769
> Kabsch RMSD of heavy atoms in res. *[1..83],for model 10 is: 2.978 (*)
> Kabsch RMSD of heavy atoms in res. *[1..83],for model 11 is: 4.262
> Kabsch RMSD of heavy atoms in res. *[1..83],for model 12 is: 4.404
> Kabsch RMSD of heavy atoms in res. *[1..83],for model 13 is: 4.444
> Kabsch RMSD of heavy atoms in res. *[1..83],for model 14 is: 4.266
> Kabsch RMSD of heavy atoms in res. *[1..83],for model 15 is: 3.894
> Kabsch RMSD of heavy atoms in res. *[1..83],for model 16 is: 4.534
> Kabsch RMSD of heavy atoms in res. *[1..83],for model 17 is: 3.752
> Kabsch RMSD of heavy atoms in res. *[1..83],for model 18 is: 5.701
> Kabsch RMSD of heavy atoms in res. *[1..83],for model 19 is: 3.002
> Kabsch RMSD of heavy atoms in res. *[1..83],for model 20 is: 5.083
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[1..83], is: 4.387
> Range of RMSD values to reference struct. is 2.978 to 6.178
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 4.0 0.9 0.9
All heavy atoms 4.4 1.3 1.3
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 >>>----------+
| |
| HR4435B_R3Cons_em_bcr3_020.rin 0.0 1120 residues |
| |
| Ramachandran plot: 98.5% core 1.5% allow 0.0% gener 0.0% disall |
| |
+| All Ramachandrans: 3 labelled residues (out of1120) |
| Chi1-chi2 plots: 0 labelled residues (out of 700) |
JPEG image for all model Ramachandran Plot
Residue Properties for all models
JPEG for all model Residue Properties
Model Secondary Structures from Procheck
JPEG for Model Secondary Structures - page $num_n
JPEG for Model Secondary Structures - page $num_n
JPEG for Model Secondary Structures - page $num_n
Ramachandran Plots for each residue
JPEG for residue Ramachandran Plots - page $num_n
JPEG for residue Ramachandran Plots - page $num_n
JPEG for residue Ramachandran Plots - page $num_n
Ramachandran analysis for each residue from Molprobity
Chi1-Chi2 Plots for each residue
JPEG for residue Chi1-Chi2 Plots - page $num_n
JPEG for residue Chi1-Chi2 Plots - page $num_n
Procheck G-factors for phi-psi for each residue
JPEG image for residue phi-psi G-factors
Table of Procheck G-factors for phi-psi for ordered residues
#phipsi_gfactor
#Residue\Model average
11 -0.25
12 0.08
13 -0.40
18 -1.08
19 0.76
20 0.16
21 1.01
22 0.91
23 0.76
24 1.25
25 0.60
26 0.91
27 0.95
28 0.85
29 0.76
30 0.23
31 0.80
32 -0.80
33 -0.70
34 -0.57
35 0.76
36 0.67
37 0.93
38 0.99
39 0.60
40 0.58
41 -0.04
42 0.08
43 -0.23
44 -0.30
45 -0.08
46 0.95
47 0.92
48 0.77
49 0.95
50 0.79
51 0.90
52 0.49
53 0.49
54 0.46
62 -0.18
63 0.69
64 0.90
65 0.57
66 1.06
67 0.90
68 0.73
69 1.13
70 1.13
71 0.98
72 1.06
73 1.11
74 0.90
75 0.13
76 0.81
77 -0.07
#Reported_Model_Average 0.514
#Overall_Average_Reported 0.514
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
11 0.29
12 0.26
13 -0.40
18 -0.46
19 0.46
20 0.36
21 0.78
22 0.76
23 0.55
24 1.19
25 0.60
26 0.75
27 0.88
28 0.92
29 0.79
30 0.20
31 0.94
32 -0.17
33 0.03
34 0.00
35 0.76
36 0.62
37 0.72
38 0.75
39 0.60
40 0.77
41 0.33
42 0.28
43 -0.23
44 0.04
45 0.05
46 0.81
47 0.80
48 0.71
49 0.89
50 0.62
51 0.71
52 0.65
53 0.53
54 0.83
62 -0.11
63 0.69
64 0.90
65 0.41
66 0.88
67 0.79
68 0.65
69 0.85
70 1.13
71 0.90
72 0.88
73 0.63
74 0.81
75 0.47
76 0.75
77 0.23
#Reported_Model_Average 0.551
#Overall_Average_Reported 0.551
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
11 0.23 0.23 -0.83 0.23 0.23 0.23 -0.83 -0.83 0.23 0.23 0.23 -0.83 -0.83 0.23 -0.83 1.00 0.23 0.23 0.23 -0.83
12 -0.68 0.29 -0.33 0.29 -0.68 -0.33 -1.14 -0.68 -0.68 -0.68 -0.33 -0.68 -0.68 -0.68 0.29 0.77 0.29 -0.68 -0.33 -0.68
13 0.44 0.44 0.64 0.44 0.44 0.64 0.64 0.64 0.44 0.64 0.64 0.44 0.64 0.44 0.44 0.44 0.44 0.44 0.64 0.64
18 0.17 0.17 0.34 0.34 0.34 0.17 0.17 0.34 0.17 0.17 0.17 0.34 0.17 0.17 0.17 0.34 0.34 0.59 0.34 0.34
19 0.61 0.17 0.61 0.61 0.61 0.17 0.17 0.82 0.17 0.17 0.17 0.17 0.17 0.61 0.17 0.61 0.61 0.61 0.61 0.17
20 -0.13 -0.13 -0.20 -0.20 -0.20 0.39 -0.13 -0.13 -0.13 -0.13 -0.13 -0.13 -0.13 -0.13 -0.13 -0.20 -0.13 -0.13 -0.20 -0.20
21 -0.13 0.39 -0.13 -0.13 0.39 0.39 0.39 0.39 0.39 0.39 0.39 -0.13 0.39 -0.13 0.39 0.39 -0.13 0.39 0.39 0.39
22 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
23 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 0.56 1.10 1.10 1.10 1.10 1.10 1.10 1.10 -0.11 -0.11 0.56 1.10
24 -0.02 -0.02 -0.02 0.32 -0.02 -0.58 -0.02 -0.58 -0.02 -0.58 -0.02 -0.02 -0.02 0.32 -0.02 -0.58 -0.02 -0.58 -0.02 -0.02
25 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76
26 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
27 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66
28 0.44 0.44 0.44 0.29 0.29 0.29 0.44 0.29 -0.28 0.29 0.29 0.44 0.44 -0.28 0.29 -0.28 0.29 0.44 0.29 0.29
29 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
30 1.06 0.77 0.29 0.77 0.77 0.29 0.77 0.77 0.77 0.29 0.29 0.77 0.77 0.77 0.77 0.29 0.29 0.29 0.77 0.77
31 -0.10 0.47 -0.10 0.47 0.08 0.47 -0.10 0.47 0.47 0.47 0.47 0.47 -0.10 0.47 0.47 0.47 0.47 -0.10 -0.10 0.47
32 0.23 0.51 0.23 0.23 0.51 0.51 0.23 0.23 0.51 0.23 0.23 0.23 0.23 0.23 0.23 0.51 0.23 0.23 0.23 0.51
33 -0.90 0.91 0.91 0.23 0.23 0.23 -0.90 0.23 1.00 -0.83 -0.90 1.00 1.00 1.00 1.00 1.00 1.00 0.23 0.23 0.23
34 0.41 0.51 0.41 0.41 0.41 0.51 0.41 0.41 0.41 0.51 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41
35 0.62 0.62 0.62 0.62 0.62 -0.32 0.62 0.62 0.62 0.62 0.16 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62
36 0.16 0.16 0.16 0.16 0.16 -0.38 -0.38 0.16 -0.38 -0.38 -0.38 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16
37 -0.38 0.47 -0.38 0.16 -0.38 0.16 -0.38 -0.38 -0.38 0.16 0.47 0.16 -0.38 -0.38 0.16 0.16 -0.38 0.16 0.16 -0.38
38 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
39 0.76 0.76 0.76 0.76 0.76 -0.02 0.76 0.76 0.76 0.76 0.76 -0.02 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76
40 0.66 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.66 0.07 0.07 0.07 0.07 0.66 0.66 0.07 0.07 0.07 0.66
41 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 -0.43 -0.43
42 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29
43 0.44 0.64 0.44 0.64 0.64 0.64 0.44 0.64 0.64 0.64 0.64 0.44 0.64 0.44 0.44 0.64 0.64 0.64 0.64 0.64
44 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06
45 0.17 0.34 0.34 0.17 0.34 0.17 0.34 0.34 0.34 0.17 0.34 0.34 0.34 0.34 0.17 0.34 0.17 0.17 0.34 0.34
46 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
47 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16
48 1.02 0.87 1.02 0.87 0.87 -0.27 0.87 0.87 -0.27 0.87 0.87 -0.27 1.02 0.87 1.02 0.87 0.87 0.87 0.87 -0.27
49 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11
50 -0.38 -0.38 -0.38 -0.38 -0.38 -0.38 -0.38 -0.38 -0.38 -0.38 -0.38 -0.38 -0.38 -0.38 -0.38 -0.38 -0.38 -0.38 -0.38 -0.38
51 -0.38 -0.38 0.47 -0.38 -0.38 0.16 -0.38 -0.38 -0.38 0.16 0.16 0.47 0.47 0.16 -0.38 0.47 -0.38 0.16 0.47 -0.38
52 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 0.55 0.55 1.11 1.11 0.55 0.55 1.11
53 -0.09 0.66 0.66 -0.09 -0.09 0.66 -0.40 -0.09 1.00 0.66 0.66 -0.09 0.66 0.66 -0.74 1.00 -0.09 0.66 -0.09 0.66
54 0.51 0.41 0.41 0.41 0.41 0.51 0.41 0.51 0.41 0.51 0.51 0.41 0.41 0.41 0.41 0.51 0.41 0.41 0.51 0.51
62 0.34 0.34 0.34 0.59 0.34 0.34 0.34 0.34 0.34 0.17 0.34 0.17 0.34 0.34 0.17 0.34 0.34 0.34 0.34 0.17
63 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
64 0.44 0.44 0.44 0.44 0.44 0.76 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44
65 -0.50 0.66 0.66 0.66 0.66 -0.94 0.66 0.66 -0.94 -0.50 0.66 -0.50 -0.50 0.66 0.56 0.66 0.66 0.56 0.66 -0.94
66 0.95 0.95 0.95 0.95 0.95 -0.17 0.95 0.95 0.95 0.95 0.95 -0.17 0.95 0.95 0.95 -0.17 0.95 0.95 0.95 0.95
67 0.29 0.62 0.62 0.62 0.62 0.62 0.62 0.29 0.29 0.62 0.29 0.29 0.29 0.62 0.29 0.62 0.29 0.29 0.62 0.29
68 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
69 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28
70 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63
71 0.56 0.56 0.56 0.56 1.10 0.56 0.56 1.10 0.56 -0.20 -0.20 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56
72 1.11 1.11 1.11 1.11 1.11 1.11 1.01 1.11 1.11 1.11 1.01 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.01 1.01
73 0.27 0.27 0.27 0.27 0.86 0.27 0.27 0.27 0.27 0.27 0.27 0.27 0.86 0.27 0.27 0.27 0.27 0.27 0.27 0.27
74 0.66 0.66 0.56 0.66 0.66 0.66 -0.94 0.56 0.66 0.56 0.66 0.66 0.56 0.66 0.66 0.56 0.56 -0.94 0.56 0.66
75 0.17 -0.06 0.61 0.61 0.61 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17
76 0.87 0.87 -0.22 -0.22 0.87 0.87 -0.85 -0.22 -0.22 1.28 0.87 0.87 0.87 0.87 0.87 0.87 0.87 0.87 -0.22 -0.22
77 0.56 -0.50 0.66 -0.50 0.56 0.66 -0.50 -0.50 -0.94 0.56 0.66 0.66 0.66 -0.94 0.66 -0.94 0.66 -0.50 0.66 0.56
#Reported_Model_Average 0.474 0.561 0.520 0.521 0.552 0.453 0.366 0.471 0.424 0.485 0.500 0.447 0.522 0.507 0.514 0.564 0.510 0.449 0.493 0.436
#Overall_Average_Reported 0.488
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
11 0.23 0.23 -0.83 0.23 0.23 0.23 -0.83 -0.83 0.23 0.23 0.23 -0.83 -0.83 0.23 -0.83 1.00 0.23 0.23 0.23 -0.83
12 -0.68 0.29 -0.33 0.29 -0.68 -0.33 -1.14 -0.68 -0.68 -0.68 -0.33 -0.68 -0.68 -0.68 0.29 0.77 0.29 -0.68 -0.33 -0.68
13 0.44 0.44 0.64 0.44 0.44 0.64 0.64 0.64 0.44 0.64 0.64 0.44 0.64 0.44 0.44 0.44 0.44 0.44 0.64 0.64
18 0.17 0.17 0.34 0.34 0.34 0.17 0.17 0.34 0.17 0.17 0.17 0.34 0.17 0.17 0.17 0.34 0.34 0.59 0.34 0.34
19 0.61 0.17 0.61 0.61 0.61 0.17 0.17 0.82 0.17 0.17 0.17 0.17 0.17 0.61 0.17 0.61 0.61 0.61 0.61 0.17
20 -0.13 -0.13 -0.20 -0.20 -0.20 0.39 -0.13 -0.13 -0.13 -0.13 -0.13 -0.13 -0.13 -0.13 -0.13 -0.20 -0.13 -0.13 -0.20 -0.20
21 -0.13 0.39 -0.13 -0.13 0.39 0.39 0.39 0.39 0.39 0.39 0.39 -0.13 0.39 -0.13 0.39 0.39 -0.13 0.39 0.39 0.39
22 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
23 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 0.56 1.10 1.10 1.10 1.10 1.10 1.10 1.10 -0.11 -0.11 0.56 1.10
24 -0.02 -0.02 -0.02 0.32 -0.02 -0.58 -0.02 -0.58 -0.02 -0.58 -0.02 -0.02 -0.02 0.32 -0.02 -0.58 -0.02 -0.58 -0.02 -0.02
25 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76
26 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
27 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66
28 0.44 0.44 0.44 0.29 0.29 0.29 0.44 0.29 -0.28 0.29 0.29 0.44 0.44 -0.28 0.29 -0.28 0.29 0.44 0.29 0.29
29 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
30 1.06 0.77 0.29 0.77 0.77 0.29 0.77 0.77 0.77 0.29 0.29 0.77 0.77 0.77 0.77 0.29 0.29 0.29 0.77 0.77
31 -0.10 0.47 -0.10 0.47 0.08 0.47 -0.10 0.47 0.47 0.47 0.47 0.47 -0.10 0.47 0.47 0.47 0.47 -0.10 -0.10 0.47
32 0.23 0.51 0.23 0.23 0.51 0.51 0.23 0.23 0.51 0.23 0.23 0.23 0.23 0.23 0.23 0.51 0.23 0.23 0.23 0.51
33 -0.90 0.91 0.91 0.23 0.23 0.23 -0.90 0.23 1.00 -0.83 -0.90 1.00 1.00 1.00 1.00 1.00 1.00 0.23 0.23 0.23
34 0.41 0.51 0.41 0.41 0.41 0.51 0.41 0.41 0.41 0.51 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41
35 0.62 0.62 0.62 0.62 0.62 -0.32 0.62 0.62 0.62 0.62 0.16 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62
36 0.16 0.16 0.16 0.16 0.16 -0.38 -0.38 0.16 -0.38 -0.38 -0.38 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16
37 -0.38 0.47 -0.38 0.16 -0.38 0.16 -0.38 -0.38 -0.38 0.16 0.47 0.16 -0.38 -0.38 0.16 0.16 -0.38 0.16 0.16 -0.38
38 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
39 0.76 0.76 0.76 0.76 0.76 -0.02 0.76 0.76 0.76 0.76 0.76 -0.02 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76
40 0.66 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.66 0.07 0.07 0.07 0.07 0.66 0.66 0.07 0.07 0.07 0.66
41 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 -0.43 -0.43
42 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29 1.29
43 0.44 0.64 0.44 0.64 0.64 0.64 0.44 0.64 0.64 0.64 0.64 0.44 0.64 0.44 0.44 0.64 0.64 0.64 0.64 0.64
44 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06 1.06
45 0.17 0.34 0.34 0.17 0.34 0.17 0.34 0.34 0.34 0.17 0.34 0.34 0.34 0.34 0.17 0.34 0.17 0.17 0.34 0.34
46 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
47 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16
48 1.02 0.87 1.02 0.87 0.87 -0.27 0.87 0.87 -0.27 0.87 0.87 -0.27 1.02 0.87 1.02 0.87 0.87 0.87 0.87 -0.27
49 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11
50 -0.38 -0.38 -0.38 -0.38 -0.38 -0.38 -0.38 -0.38 -0.38 -0.38 -0.38 -0.38 -0.38 -0.38 -0.38 -0.38 -0.38 -0.38 -0.38 -0.38
51 -0.38 -0.38 0.47 -0.38 -0.38 0.16 -0.38 -0.38 -0.38 0.16 0.16 0.47 0.47 0.16 -0.38 0.47 -0.38 0.16 0.47 -0.38
52 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.11 0.55 0.55 1.11 1.11 0.55 0.55 1.11
53 -0.09 0.66 0.66 -0.09 -0.09 0.66 -0.40 -0.09 1.00 0.66 0.66 -0.09 0.66 0.66 -0.74 1.00 -0.09 0.66 -0.09 0.66
54 0.51 0.41 0.41 0.41 0.41 0.51 0.41 0.51 0.41 0.51 0.51 0.41 0.41 0.41 0.41 0.51 0.41 0.41 0.51 0.51
62 0.34 0.34 0.34 0.59 0.34 0.34 0.34 0.34 0.34 0.17 0.34 0.17 0.34 0.34 0.17 0.34 0.34 0.34 0.34 0.17
63 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
64 0.44 0.44 0.44 0.44 0.44 0.76 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44
65 -0.50 0.66 0.66 0.66 0.66 -0.94 0.66 0.66 -0.94 -0.50 0.66 -0.50 -0.50 0.66 0.56 0.66 0.66 0.56 0.66 -0.94
66 0.95 0.95 0.95 0.95 0.95 -0.17 0.95 0.95 0.95 0.95 0.95 -0.17 0.95 0.95 0.95 -0.17 0.95 0.95 0.95 0.95
67 0.29 0.62 0.62 0.62 0.62 0.62 0.62 0.29 0.29 0.62 0.29 0.29 0.29 0.62 0.29 0.62 0.29 0.29 0.62 0.29
68 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
69 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28 1.28
70 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63 0.63
71 0.56 0.56 0.56 0.56 1.10 0.56 0.56 1.10 0.56 -0.20 -0.20 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56
72 1.11 1.11 1.11 1.11 1.11 1.11 1.01 1.11 1.11 1.11 1.01 1.11 1.11 1.11 1.11 1.11 1.11 1.11 1.01 1.01
73 0.27 0.27 0.27 0.27 0.86 0.27 0.27 0.27 0.27 0.27 0.27 0.27 0.86 0.27 0.27 0.27 0.27 0.27 0.27 0.27
74 0.66 0.66 0.56 0.66 0.66 0.66 -0.94 0.56 0.66 0.56 0.66 0.66 0.56 0.66 0.66 0.56 0.56 -0.94 0.56 0.66
75 0.17 -0.06 0.61 0.61 0.61 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17 0.17
76 0.87 0.87 -0.22 -0.22 0.87 0.87 -0.85 -0.22 -0.22 1.28 0.87 0.87 0.87 0.87 0.87 0.87 0.87 0.87 -0.22 -0.22
77 0.56 -0.50 0.66 -0.50 0.56 0.66 -0.50 -0.50 -0.94 0.56 0.66 0.66 0.66 -0.94 0.66 -0.94 0.66 -0.50 0.66 0.56
#Reported_Model_Average 0.474 0.561 0.520 0.521 0.552 0.453 0.366 0.471 0.424 0.485 0.500 0.447 0.522 0.507 0.514 0.564 0.510 0.449 0.493 0.436
#Overall_Average_Reported 0.488
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
11.000 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
12.000 2 0 0 1 2 2 2 2 3 2 0 1 2 1 3 1 2 0 0 2
13.000 2 0 0 1 2 2 2 3 4 2 0 1 2 1 2 1 2 1 0 2
18.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
19.000 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0
20.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
21.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
22.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
23.000 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1
24.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
25.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
26.000 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 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 1 0 0 0
30.000 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
31.000 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0
34.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
35.000 0 0 0 1 0 0 0 1 1 0 0 0 0 0 0 1 0 1 1 1
36.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
37.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
38.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
39.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
40.000 0 0 0 0 0 0 0 0 0 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0
43.000 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0
44.000 0 0 1 0 0 0 0 2 0 0 0 1 0 0 0 0 0 2 0 0
45.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
46.000 0 0 0 1 0 0 0 1 1 0 0 0 0 0 0 1 0 1 1 1
47.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
48.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
49.000 0 0 1 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0
50.000 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0
51.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0
52.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
53.000 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1
54.000 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0 1 0 0 1 0
62.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
63.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
64.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
65.000 0 0 0 0 0 2 0 0 0 0 2 0 0 0 0 2 0 0 0 0
66.000 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0
67.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
68.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
69.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
70.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
71.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
72.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
73.000 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 1
74.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0
75.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
76.000 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 1
77.000 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0
#Reported_Model_Average 0.071 0.018 0.036 0.107 0.071 0.196 0.107 0.196 0.179 0.071 0.036 0.071 0.143 0.071 0.143 0.179 0.107 0.089 0.107 0.179
#Overall_Average_Reported 0.109
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1323:A 13 PRO 2HD :A 12 LEU 2HB : -0.528: 0
: 1323:A 13 PRO CD :A 12 LEU 2HB : -0.471: 0
: 1323:A 79 THR 2HG2 :A 79 THR O : -0.500: 0
: 1323:A 82 MET 1HB :A 81 ASP O : -0.437: 0
#sum2 ::3.02 clashscore : 3.02 clashscore B<40
#summary::1323 atoms:1323 atoms B<40:150687 potential dots:9418.0 A^2:4 bumps:4 bumps B<40:503.8 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1323:A 78 LYS 1HB :A 77 LYS O : -0.455: 0
: 1323:A 79 THR HB :A 78 LYS O : -0.426: 0
#sum2 ::1.51 clashscore : 1.51 clashscore B<40
#summary::1323 atoms:1323 atoms B<40:150663 potential dots:9416.0 A^2:2 bumps:2 bumps B<40:497.8 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1323:A 49 ILE 1HD1 :A 44 LEU 1HB : -0.450: 0
#sum2 ::0.76 clashscore : 0.76 clashscore B<40
#summary::1323 atoms:1323 atoms B<40:150641 potential dots:9415.0 A^2:1 bumps:1 bumps B<40:541.4 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1323:A 13 PRO 2HD :A 12 LEU 2HB : -0.521: 0
: 1323:A 79 THR HB :A 78 LYS O : -0.478: 0
: 1323:A 46 GLN 2HG :A 35 GLN 2HB : -0.455: 0
: 1323:A 50 SER O :A 54 ASN 1HB : -0.407: 0
: 1323:A 3 HIS 1HB :A 2 GLY O : -0.405: 0
#sum2 ::3.78 clashscore : 3.78 clashscore B<40
#summary::1323 atoms:1323 atoms B<40:150495 potential dots:9406.0 A^2:5 bumps:5 bumps B<40:496.6 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1323:A 3 HIS O :A 4 HIS 1HB : -0.490: 0
: 1323:A 2 GLY O :A 3 HIS 2HB : -0.419: 0
: 1323:A 13 PRO 2HD :A 12 LEU 2HB : -0.435: 0
: 1323:A 13 PRO CD :A 12 LEU 2HB : -0.406: 0
: 1323:A 79 THR HB :A 78 LYS O : -0.415: 0
#sum2 ::3.78 clashscore : 3.78 clashscore B<40
#summary::1323 atoms:1323 atoms B<40:150446 potential dots:9403.0 A^2:5 bumps:5 bumps B<40:510.9 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1323:A 83 MET 2HG :A 83 MET O2 : -0.579: 0
: 1323:A 83 MET O2 :A 83 MET CG : -0.450: 0
: 1323:A 12 LEU N :A 13 PRO CD : -0.476: 0
: 1323:A 13 PRO 2HD :A 12 LEU 2HB : -0.475: 0
: 1323:A 6 HIS O :A 7 HIS 2HB : -0.471: 0
: 1323:A 65 LYS CD :A 65 LYS N : -0.441: 0
: 1323:A 33 MET O :A 30 LEU HA : -0.424: 0
: 1323:A 77 LYS 2HB :A 77 LYS 2HE : -0.410: 0
: 1323:A 11 MET HA :A 16 GLN O : -0.405: 0
#sum2 ::6.80 clashscore : 6.80 clashscore B<40
#summary::1323 atoms:1323 atoms B<40:150452 potential dots:9403.0 A^2:9 bumps:9 bumps B<40:513.8 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1323:A 60 ASN 2HB :A 58 TYR CE2 : -0.603: 0
: 1323:A 13 PRO 2HD :A 12 LEU 2HB : -0.469: 0
: 1323:A 13 PRO CD :A 12 LEU 2HB : -0.415: 0
: 1323:A 43 PRO 2HD :A 42 CYS HA : -0.401: 0
#sum2 ::3.02 clashscore : 3.02 clashscore B<40
#summary::1323 atoms:1323 atoms B<40:150648 potential dots:9416.0 A^2:4 bumps:4 bumps B<40:514.6 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1323:A 13 PRO 2HD :A 12 LEU 2HB : -0.569: 0
: 1323:A 14 PRO 2HD :A 13 PRO HA : -0.439: 0
: 1323:A 12 LEU 2HB :A 13 PRO CD : -0.403: 0
: 1323:A 53 VAL HA :A 23 ARG 2HG : -0.476: 0
: 1323:A 44 LEU N :A 44 LEU 2HD1 : -0.471: 0
: 1323:A 79 THR O :A 80 LYS 1HB : -0.452: 0
: 1323:A 46 GLN 2HG :A 35 GLN 2HB : -0.416: 0
#sum2 ::5.29 clashscore : 5.29 clashscore B<40
#summary::1323 atoms:1323 atoms B<40:150640 potential dots:9415.0 A^2:7 bumps:7 bumps B<40:531.9 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1323:A 13 PRO 2HD :A 12 LEU 2HB : -0.567: 0
: 1323:A 13 PRO 1HD :A 12 LEU N : -0.425: 0
: 1323:A 12 LEU N :A 13 PRO CD : -0.409: 0
: 1323:A 14 PRO 2HD :A 13 PRO HA : -0.402: 0
: 1323:A 35 GLN 1HG :A 46 GLN 2HG : -0.462: 0
: 1323:A 55 SER 1HB :A 54 ASN O : -0.458: 0
#sum2 ::4.54 clashscore : 4.54 clashscore B<40
#summary::1323 atoms:1323 atoms B<40:150597 potential dots:9412.0 A^2:6 bumps:6 bumps B<40:475.5 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1323:A 13 PRO 2HD :A 12 LEU 2HB : -0.532: 0
: 1323:A 12 LEU N :A 13 PRO CD : -0.402: 0
: 1323:A 81 ASP 1HB :A 80 LYS O : -0.449: 0
: 1323:A 80 LYS 1HG :A 78 LYS 1HG : -0.419: 0
: 1323:A 81 ASP H :A 79 THR 2HG2 : -0.417: 0
: 1323:A 10 HIS 2HB :A 15 GLU 1HB : -0.432: 0
#sum2 ::4.54 clashscore : 4.54 clashscore B<40
#summary::1323 atoms:1323 atoms B<40:150565 potential dots:9410.0 A^2:6 bumps:6 bumps B<40:507 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1323:A 65 LYS 2HD :A 65 LYS HA : -0.442: 0
#sum2 ::0.76 clashscore : 0.76 clashscore B<40
#summary::1323 atoms:1323 atoms B<40:150654 potential dots:9416.0 A^2:1 bumps:1 bumps B<40:515.5 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1323:A 49 ILE 1HD1 :A 44 LEU 1HB : -0.422: 0
: 1323:A 60 ASN N :A 58 TYR O : -0.409: 0
: 1323:A 13 PRO 2HD :A 12 LEU 2HB : -0.407: 0
#sum2 ::2.27 clashscore : 2.27 clashscore B<40
#summary::1323 atoms:1323 atoms B<40:150653 potential dots:9416.0 A^2:3 bumps:3 bumps B<40:468 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1323:A 79 THR 2HG2 :A 79 THR O : -0.547: 0
: 1323:A 79 THR O :A 80 LYS 1HB : -0.458: 0
: 1323:A 13 PRO 2HD :A 12 LEU 2HB : -0.509: 0
: 1323:A 13 PRO CD :A 12 LEU 2HB : -0.412: 0
: 1323:A 26 LEU 1HD2 :A 49 ILE HA : -0.481: 0
: 1323:A 3 HIS O :A 4 HIS 1HB : -0.447: 0
: 1323:A 15 GLU 2HB :A 14 PRO O : -0.420: 0
: 1323:A 76 PHE 2HB :A 73 TYR HA : -0.416: 0
#sum2 ::6.05 clashscore : 6.05 clashscore B<40
#summary::1323 atoms:1323 atoms B<40:150657 potential dots:9416.0 A^2:8 bumps:8 bumps B<40:500.5 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1323:A 12 LEU N :A 13 PRO CD : -0.461: 0
: 1323:A 66 CYS SG :A 19 HIS HA : -0.449: 0
: 1323:A 15 GLU O :A 16 GLN 2HB : -0.411: 0
#sum2 ::2.27 clashscore : 2.27 clashscore B<40
#summary::1323 atoms:1323 atoms B<40:150434 potential dots:9402.0 A^2:3 bumps:3 bumps B<40:467.4 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1323:A 7 HIS O :A 7 HIS ND1 : -0.529: 0
: 1323:A 13 PRO 2HD :A 12 LEU 2HB : -0.523: 0
: 1323:A 13 PRO CD :A 12 LEU 2HB : -0.522: 0
: 1323:A 12 LEU 1HD1 :A 74 LYS HA : -0.404: 0
: 1323:A 76 PHE 2HB :A 73 TYR HA : -0.423: 0
#sum2 ::3.78 clashscore : 3.78 clashscore B<40
#summary::1323 atoms:1323 atoms B<40:150443 potential dots:9403.0 A^2:5 bumps:5 bumps B<40:509.8 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1323:A 46 GLN 2HG :A 35 GLN 2HB : -0.500: 0
: 1323:A 16 GLN 1HG :A 15 GLU 2HG : -0.480: 0
: 1323:A 13 PRO 2HD :A 12 LEU 2HB : -0.469: 0
: 1323:A 65 LYS CD :A 65 LYS N : -0.454: 0
: 1323:A 58 TYR 1HB :A 51 SER 1HB : -0.444: 0
: 1323:A 60 ASN HA :A 19 HIS 1HB : -0.412: 0
: 1323:A 50 SER O :A 54 ASN 1HB : -0.410: 0
#sum2 ::5.29 clashscore : 5.29 clashscore B<40
#summary::1323 atoms:1323 atoms B<40:150533 potential dots:9408.0 A^2:7 bumps:7 bumps B<40:526.2 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1323:A 13 PRO 2HD :A 12 LEU 2HB : -0.655: 0
: 1323:A 12 LEU 2HB :A 13 PRO CD : -0.432: 0
: 1323:A 29 LEU 2HD1 :A 26 LEU HA : -0.428: 0
: 1323:A 14 PRO HA :A 17 TRP HE1 : -0.412: 0
#sum2 ::3.02 clashscore : 3.02 clashscore B<40
#summary::1323 atoms:1323 atoms B<40:150583 potential dots:9411.0 A^2:4 bumps:4 bumps B<40:508.7 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1323:A 4 HIS ND1 :A 4 HIS O : -0.513: 0
: 1323:A 60 ASN 1HB :A 59 ALA O : -0.502: 0
: 1323:A 46 GLN 2HG :A 35 GLN 2HB : -0.487: 0
: 1323:A 13 PRO 1HG :A 10 HIS 2HB : -0.453: 0
: 1323:A 44 LEU N :A 44 LEU 2HD1 : -0.407: 0
#sum2 ::3.78 clashscore : 3.78 clashscore B<40
#summary::1323 atoms:1323 atoms B<40:150675 potential dots:9417.0 A^2:5 bumps:5 bumps B<40:541.5 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1323:A 10 HIS 2HB :A 15 GLU 1HB : -0.479: 0
: 1323:A 46 GLN 2HG :A 35 GLN 2HB : -0.475: 0
: 1323:A 50 SER O :A 54 ASN 1HB : -0.410: 0
: 1323:A 53 VAL HA :A 23 ARG 2HG : -0.403: 0
#sum2 ::3.02 clashscore : 3.02 clashscore B<40
#summary::1323 atoms:1323 atoms B<40:150442 potential dots:9403.0 A^2:4 bumps:4 bumps B<40:510.4 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1323:A 61 VAL 3HG1 :A 61 VAL O : -0.781: 0
: 1323:A 61 VAL O :A 61 VAL CG1 : -0.587: 0
: 1323:A 46 GLN 2HG :A 35 GLN 2HB : -0.579: 0
: 1323:A 76 PHE 2HB :A 73 TYR HA : -0.507: 0
: 1323:A 13 PRO CD :A 12 LEU 2HB : -0.482: 0
: 1323:A 13 PRO 2HD :A 12 LEU 2HB : -0.481: 0
: 1323:A 53 VAL HA :A 23 ARG 2HG : -0.449: 0
#sum2 ::5.29 clashscore : 5.29 clashscore B<40
#summary::1323 atoms:1323 atoms B<40:150443 potential dots:9403.0 A^2:7 bumps:7 bumps B<40:489.8 score
Output from PDB validation software
Summary from PDB validation
May. 10, 08:11:47 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 0.010 Angstroms
The following table contains a list of the covalent bonds
greater than 6.0*RMSD.
Deviation Residue Chain Sequence Model AT1 - AT2 Bond Dictionary
Name ID Number Distance Value
------------------------------------------------------------------------
0.063 PRO A 13 2 CD - N 1.536 1.473
0.072 PRO A 43 15 CD - N 1.545 1.473
0.078 PRO A 13 17 CD - N 1.551 1.473
*** Covalent Angle Values:
The RMS deviation for covalent angles relative to the standard
dictionary is 0.7 degrees.
The following table contains a list of the covalent bond angles
greater than 6.0*RMSD.
Deviation Residue Chain Sequence Model AT1 - AT2 - AT3 Bond Dictionary
Name ID Number Angle Value
--------------------------------------------------------------------------------
-7.5 CYS A 42 1 N - CA - CB 103.0 110.5
-7.9 CYS A 66 1 N - CA - CB 102.6 110.5
-7.8 CYS A 42 2 N - CA - CB 102.7 110.5
-7.5 CYS A 66 2 N - CA - CB 103.0 110.5
-7.8 CYS A 42 3 N - CA - CB 102.7 110.5
-7.9 CYS A 66 3 N - CA - CB 102.6 110.5
-7.8 CYS A 42 4 N - CA - CB 102.7 110.5
-7.8 CYS A 66 4 N - CA - CB 102.7 110.5
-7.9 CYS A 42 5 N - CA - CB 102.6 110.5
-7.8 CYS A 66 5 N - CA - CB 102.7 110.5
-7.8 CYS A 42 6 N - CA - CB 102.7 110.5
-7.7 CYS A 66 6 N - CA - CB 102.8 110.5
-7.7 CYS A 42 7 N - CA - CB 102.8 110.5
-7.7 CYS A 66 7 N - CA - CB 102.8 110.5
-7.7 CYS A 42 8 N - CA - CB 102.8 110.5
-7.7 CYS A 66 8 N - CA - CB 102.8 110.5
-7.8 CYS A 42 9 N - CA - CB 102.7 110.5
-7.8 CYS A 66 9 N - CA - CB 102.7 110.5
-7.7 CYS A 42 10 N - CA - CB 102.8 110.5
-8.0 CYS A 66 10 N - CA - CB 102.5 110.5
-7.7 CYS A 42 11 N - CA - CB 102.8 110.5
-7.6 CYS A 66 11 N - CA - CB 102.9 110.5
-7.7 CYS A 42 12 N - CA - CB 102.8 110.5
-8.0 CYS A 66 12 N - CA - CB 102.5 110.5
-7.9 CYS A 42 13 N - CA - CB 102.6 110.5
-7.7 CYS A 66 13 N - CA - CB 102.8 110.5
-7.8 CYS A 42 14 N - CA - CB 102.7 110.5
-7.9 CYS A 66 14 N - CA - CB 102.6 110.5
-7.4 CYS A 42 15 N - CA - CB 103.1 110.5
-7.8 CYS A 66 15 N - CA - CB 102.7 110.5
-7.8 CYS A 42 16 N - CA - CB 102.7 110.5
-7.8 CYS A 66 16 N - CA - CB 102.7 110.5
-7.9 CYS A 42 17 N - CA - CB 102.6 110.5
-7.9 CYS A 66 17 N - CA - CB 102.6 110.5
4.8 SER A 9 18 N - CA - C 116.0 111.2
-7.6 CYS A 42 18 N - CA - CB 102.9 110.5
-8.2 CYS A 66 18 N - CA - CB 102.3 110.5
-7.8 CYS A 42 19 N - CA - CB 102.7 110.5
-7.8 CYS A 66 19 N - CA - CB 102.7 110.5
-7.8 CYS A 42 20 N - CA - CB 102.7 110.5
-7.9 CYS A 66 20 N - CA - CB 102.6 110.5
TORSION ANGLES
The torsion angle distributions have been checked. The postscript file of the
conformation rings showing the torsion angle distributions will be sent in a
separate E-mail message.
CHIRALITY
The chirality has been checked. O1P, O2P, and hydrogen atoms which do not
follow the convention defined in the IUBMB (Liebecq, C. Compendium of
Biochemical Nomenclature and Related Documents, 2nd ed.; Portland Press:
London and Chapel Hill, 1992) and IUPAC nomenclature (J.L. Markley, A. Bax,
Y. Arata, C.W. Hilbers, R. Kaptein, B.D. Sykes, P.E. Wright and K. Wüthrich,
Recommendations for the Presentation of NMR Structures of Proteins and
Nucleic Acids, Pure & Appl. Chem., Vol. 70, pp. 117-142, 1998) have been
standardized. Any other stereochemical violations are listed below.
E/Z NOMENCLATURE
E/Z nomenclature of hydrogens and/or nitrogens on Arg, Asn or Gln residues needs
to be corrected to conform with the standard for E/Z orientation presented in
[J.L. Markley, et al., Recommendations for the Presentation of NMR Structures of
Proteins and Nucleic Acids, Pure & Appl. Chem., 1998, 70, 117-142].
Model Chain Residue Residue Atom Name Original
Name Number Atom Name
----- ----- ------- ------- -------- ---------
1 A GLN 16 1HE2
1 A GLN 16 2HE2
1 A ASN 24 1HD2
1 A ASN 24 2HD2
1 A ASN 34 1HD2
1 A ASN 34 2HD2
1 A GLN 35 1HE2
1 A GLN 35 2HE2
1 A GLN 46 1HE2
1 A GLN 46 2HE2
1 A ASN 54 1HD2
1 A ASN 54 2HD2
1 A ASN 60 1HD2
1 A ASN 60 2HD2
1 A GLN 67 1HE2
1 A GLN 67 2HE2
2 A GLN 16 1HE2
2 A GLN 16 2HE2
2 A ASN 24 1HD2
2 A ASN 24 2HD2
2 A ASN 34 1HD2
2 A ASN 34 2HD2
2 A GLN 35 1HE2
2 A GLN 35 2HE2
2 A GLN 46 1HE2
2 A GLN 46 2HE2
2 A ASN 54 1HD2
2 A ASN 54 2HD2
2 A ASN 60 1HD2
2 A ASN 60 2HD2
2 A GLN 67 1HE2
2 A GLN 67 2HE2
3 A GLN 16 1HE2
3 A GLN 16 2HE2
3 A ASN 24 1HD2
3 A ASN 24 2HD2
3 A ASN 34 1HD2
3 A ASN 34 2HD2
3 A GLN 35 1HE2
3 A GLN 35 2HE2
3 A GLN 46 1HE2
3 A GLN 46 2HE2
3 A ASN 54 1HD2
3 A ASN 54 2HD2
3 A ASN 60 1HD2
3 A ASN 60 2HD2
3 A GLN 67 1HE2
3 A GLN 67 2HE2
4 A GLN 16 1HE2
4 A GLN 16 2HE2
4 A ASN 24 1HD2
4 A ASN 24 2HD2
4 A ASN 34 1HD2
4 A ASN 34 2HD2
4 A GLN 35 1HE2
4 A GLN 35 2HE2
4 A GLN 46 1HE2
4 A GLN 46 2HE2
4 A ASN 54 1HD2
4 A ASN 54 2HD2
4 A ASN 60 1HD2
4 A ASN 60 2HD2
4 A GLN 67 1HE2
4 A GLN 67 2HE2
5 A GLN 16 1HE2
5 A GLN 16 2HE2
5 A ASN 24 1HD2
5 A ASN 24 2HD2
5 A ASN 34 1HD2
5 A ASN 34 2HD2
5 A GLN 35 1HE2
5 A GLN 35 2HE2
5 A GLN 46 1HE2
5 A GLN 46 2HE2
5 A ASN 54 1HD2
5 A ASN 54 2HD2
5 A ASN 60 1HD2
5 A ASN 60 2HD2
5 A GLN 67 1HE2
5 A GLN 67 2HE2
6 A GLN 16 1HE2
6 A GLN 16 2HE2
6 A ASN 24 1HD2
6 A ASN 24 2HD2
6 A ASN 34 1HD2
6 A ASN 34 2HD2
6 A GLN 35 1HE2
6 A GLN 35 2HE2
6 A GLN 46 1HE2
6 A GLN 46 2HE2
6 A ASN 54 1HD2
6 A ASN 54 2HD2
6 A ASN 60 1HD2
6 A ASN 60 2HD2
6 A GLN 67 1HE2
6 A GLN 67 2HE2
7 A GLN 16 1HE2
7 A GLN 16 2HE2
7 A ASN 24 1HD2
7 A ASN 24 2HD2
7 A ASN 34 1HD2
7 A ASN 34 2HD2
7 A GLN 35 1HE2
7 A GLN 35 2HE2
7 A GLN 46 1HE2
7 A GLN 46 2HE2
7 A ASN 54 1HD2
7 A ASN 54 2HD2
7 A ASN 60 1HD2
7 A ASN 60 2HD2
7 A GLN 67 1HE2
7 A GLN 67 2HE2
8 A GLN 16 1HE2
8 A GLN 16 2HE2
8 A ASN 24 1HD2
8 A ASN 24 2HD2
8 A ASN 34 1HD2
8 A ASN 34 2HD2
8 A GLN 35 1HE2
8 A GLN 35 2HE2
8 A GLN 46 1HE2
8 A GLN 46 2HE2
8 A ASN 54 1HD2
8 A ASN 54 2HD2
8 A ASN 60 1HD2
8 A ASN 60 2HD2
8 A GLN 67 1HE2
8 A GLN 67 2HE2
9 A GLN 16 1HE2
9 A GLN 16 2HE2
9 A ASN 24 1HD2
9 A ASN 24 2HD2
9 A ASN 34 1HD2
9 A ASN 34 2HD2
9 A GLN 35 1HE2
9 A GLN 35 2HE2
9 A GLN 46 1HE2
9 A GLN 46 2HE2
9 A ASN 54 1HD2
9 A ASN 54 2HD2
9 A ASN 60 1HD2
9 A ASN 60 2HD2
9 A GLN 67 1HE2
9 A GLN 67 2HE2
10 A GLN 16 1HE2
10 A GLN 16 2HE2
10 A ASN 24 1HD2
10 A ASN 24 2HD2
10 A ASN 34 1HD2
10 A ASN 34 2HD2
10 A GLN 35 1HE2
10 A GLN 35 2HE2
10 A GLN 46 1HE2
10 A GLN 46 2HE2
10 A ASN 54 1HD2
10 A ASN 54 2HD2
10 A ASN 60 1HD2
10 A ASN 60 2HD2
10 A GLN 67 1HE2
10 A GLN 67 2HE2
11 A GLN 16 1HE2
11 A GLN 16 2HE2
11 A ASN 24 1HD2
11 A ASN 24 2HD2
11 A ASN 34 1HD2
11 A ASN 34 2HD2
11 A GLN 35 1HE2
11 A GLN 35 2HE2
11 A GLN 46 1HE2
11 A GLN 46 2HE2
11 A ASN 54 1HD2
11 A ASN 54 2HD2
11 A ASN 60 1HD2
11 A ASN 60 2HD2
11 A GLN 67 1HE2
11 A GLN 67 2HE2
12 A GLN 16 1HE2
12 A GLN 16 2HE2
12 A ASN 24 1HD2
12 A ASN 24 2HD2
12 A ASN 34 1HD2
12 A ASN 34 2HD2
12 A GLN 35 1HE2
12 A GLN 35 2HE2
12 A GLN 46 1HE2
12 A GLN 46 2HE2
12 A ASN 54 1HD2
12 A ASN 54 2HD2
12 A ASN 60 1HD2
12 A ASN 60 2HD2
12 A GLN 67 1HE2
12 A GLN 67 2HE2
13 A GLN 16 1HE2
13 A GLN 16 2HE2
13 A ASN 24 1HD2
13 A ASN 24 2HD2
13 A ASN 34 1HD2
13 A ASN 34 2HD2
13 A GLN 35 1HE2
13 A GLN 35 2HE2
13 A GLN 46 1HE2
13 A GLN 46 2HE2
13 A ASN 54 1HD2
13 A ASN 54 2HD2
13 A ASN 60 1HD2
13 A ASN 60 2HD2
13 A GLN 67 1HE2
13 A GLN 67 2HE2
14 A GLN 16 1HE2
14 A GLN 16 2HE2
14 A ASN 24 1HD2
14 A ASN 24 2HD2
14 A ASN 34 1HD2
14 A ASN 34 2HD2
14 A GLN 35 1HE2
14 A GLN 35 2HE2
14 A GLN 46 1HE2
14 A GLN 46 2HE2
14 A ASN 54 1HD2
14 A ASN 54 2HD2
14 A ASN 60 1HD2
14 A ASN 60 2HD2
14 A GLN 67 1HE2
14 A GLN 67 2HE2
15 A GLN 16 1HE2
15 A GLN 16 2HE2
15 A ASN 24 1HD2
15 A ASN 24 2HD2
15 A ASN 34 1HD2
15 A ASN 34 2HD2
15 A GLN 35 1HE2
15 A GLN 35 2HE2
15 A GLN 46 1HE2
15 A GLN 46 2HE2
15 A ASN 54 1HD2
15 A ASN 54 2HD2
15 A ASN 60 1HD2
15 A ASN 60 2HD2
15 A GLN 67 1HE2
15 A GLN 67 2HE2
16 A GLN 16 1HE2
16 A GLN 16 2HE2
16 A ASN 24 1HD2
16 A ASN 24 2HD2
16 A ASN 34 1HD2
16 A ASN 34 2HD2
16 A GLN 35 1HE2
16 A GLN 35 2HE2
16 A GLN 46 1HE2
16 A GLN 46 2HE2
16 A ASN 54 1HD2
16 A ASN 54 2HD2
16 A ASN 60 1HD2
16 A ASN 60 2HD2
16 A GLN 67 1HE2
16 A GLN 67 2HE2
17 A GLN 16 1HE2
17 A GLN 16 2HE2
17 A ASN 24 1HD2
17 A ASN 24 2HD2
17 A ASN 34 1HD2
17 A ASN 34 2HD2
17 A GLN 35 1HE2
17 A GLN 35 2HE2
17 A GLN 46 1HE2
17 A GLN 46 2HE2
17 A ASN 54 1HD2
17 A ASN 54 2HD2
17 A ASN 60 1HD2
17 A ASN 60 2HD2
17 A GLN 67 1HE2
17 A GLN 67 2HE2
18 A GLN 16 1HE2
18 A GLN 16 2HE2
18 A ASN 24 1HD2
18 A ASN 24 2HD2
18 A ASN 34 1HD2
18 A ASN 34 2HD2
18 A GLN 35 1HE2
18 A GLN 35 2HE2
18 A GLN 46 1HE2
18 A GLN 46 2HE2
18 A ASN 54 1HD2
18 A ASN 54 2HD2
18 A ASN 60 1HD2
18 A ASN 60 2HD2
18 A GLN 67 1HE2
18 A GLN 67 2HE2
19 A GLN 16 1HE2
19 A GLN 16 2HE2
19 A ASN 24 1HD2
19 A ASN 24 2HD2
19 A ASN 34 1HD2
19 A ASN 34 2HD2
19 A GLN 35 1HE2
19 A GLN 35 2HE2
19 A GLN 46 1HE2
19 A GLN 46 2HE2
19 A ASN 54 1HD2
19 A ASN 54 2HD2
19 A ASN 60 1HD2
19 A ASN 60 2HD2
19 A GLN 67 1HE2
19 A GLN 67 2HE2
20 A GLN 16 1HE2
20 A GLN 16 2HE2
20 A ASN 24 1HD2
20 A ASN 24 2HD2
20 A ASN 34 1HD2
20 A ASN 34 2HD2
20 A GLN 35 1HE2
20 A GLN 35 2HE2
20 A GLN 46 1HE2
20 A GLN 46 2HE2
20 A ASN 54 1HD2
20 A ASN 54 2HD2
20 A ASN 60 1HD2
20 A ASN 60 2HD2
20 A GLN 67 1HE2
20 A GLN 67 2HE2
OTHER IMPORTANT ISSUES
==> The following residues have missing atoms:
RES MOD#C SEQ ATOMS
HIS( 1 A 3) HD1
HIS( 1 A 4) HD1
HIS( 1 A 5) HE2
HIS( 1 A 6) HD1
HIS( 1 A 7) HE2
HIS( 1 A 8) HD1
HIS( 1 A 10) HD1
GLU( 1 A 15) HE2
HIS( 1 A 19) HD1
ASP( 1 A 28) HD2
ASP( 1 A 32) HD2
GLU( 1 A 41) HE2
GLU( 1 A 68) HE2
HIS( 1 A 75) HD1
ASP( 1 A 81) HD2
HIS( 2 A 3) HE2
HIS( 2 A 4) HE2
HIS( 2 A 5) HE2
HIS( 2 A 6) HD1
HIS( 2 A 7) HE2
HIS( 2 A 8) HE2
HIS( 2 A 10) HD1
GLU( 2 A 15) HE2
HIS( 2 A 19) HD1
ASP( 2 A 28) HD2
ASP( 2 A 32) HD2
GLU( 2 A 41) HE2
GLU( 2 A 68) HE2
HIS( 2 A 75) HD1
ASP( 2 A 81) HD2
HIS( 3 A 3) HD1
HIS( 3 A 4) HE2
HIS( 3 A 5) HD1
HIS( 3 A 6) HD1
HIS( 3 A 7) HD1
HIS( 3 A 8) HE2
HIS( 3 A 10) HD1
GLU( 3 A 15) HE2
HIS( 3 A 19) HD1
ASP( 3 A 28) HD2
ASP( 3 A 32) HD2
GLU( 3 A 41) HE2
GLU( 3 A 68) HE2
HIS( 3 A 75) HD1
ASP( 3 A 81) HD2
HIS( 4 A 3) HE2
HIS( 4 A 4) HE2
HIS( 4 A 5) HE2
HIS( 4 A 6) HE2
HIS( 4 A 7) HE2
HIS( 4 A 8) HD1
HIS( 4 A 10) HD1
GLU( 4 A 15) HE2
HIS( 4 A 19) HD1
ASP( 4 A 28) HD2
ASP( 4 A 32) HD2
GLU( 4 A 41) HE2
GLU( 4 A 68) HE2
HIS( 4 A 75) HD1
ASP( 4 A 81) HD2
HIS( 5 A 3) HE2
HIS( 5 A 4) HD1
HIS( 5 A 5) HD1
HIS( 5 A 6) HE2
HIS( 5 A 7) HD1
HIS( 5 A 8) HE2
HIS( 5 A 10) HD1
GLU( 5 A 15) HE2
HIS( 5 A 19) HD1
ASP( 5 A 28) HD2
ASP( 5 A 32) HD2
GLU( 5 A 41) HE2
GLU( 5 A 68) HE2
HIS( 5 A 75) HD1
ASP( 5 A 81) HD2
HIS( 6 A 3) HD1
HIS( 6 A 4) HE2
HIS( 6 A 5) HD1
HIS( 6 A 6) HD1
HIS( 6 A 7) HE2
HIS( 6 A 8) HE2
HIS( 6 A 10) HD1
GLU( 6 A 15) HE2
HIS( 6 A 19) HD1
ASP( 6 A 28) HD2
ASP( 6 A 32) HD2
GLU( 6 A 41) HE2
GLU( 6 A 68) HE2
HIS( 6 A 75) HD1
ASP( 6 A 81) HD2
HIS( 7 A 3) HD1
HIS( 7 A 4) HD1
HIS( 7 A 5) HD1
HIS( 7 A 6) HD1
HIS( 7 A 7) HD1
HIS( 7 A 8) HE2
HIS( 7 A 10) HD1
GLU( 7 A 15) HE2
HIS( 7 A 19) HD1
ASP( 7 A 28) HD2
ASP( 7 A 32) HD2
GLU( 7 A 41) HE2
GLU( 7 A 68) HE2
HIS( 7 A 75) HD1
ASP( 7 A 81) HD2
HIS( 8 A 3) HD1
HIS( 8 A 4) HD1
HIS( 8 A 5) HE2
HIS( 8 A 6) HE2
HIS( 8 A 7) HD1
HIS( 8 A 8) HD1
HIS( 8 A 10) HD1
GLU( 8 A 15) HE2
HIS( 8 A 19) HD1
ASP( 8 A 28) HD2
ASP( 8 A 32) HD2
GLU( 8 A 41) HE2
GLU( 8 A 68) HE2
HIS( 8 A 75) HD1
ASP( 8 A 81) HD2
HIS( 9 A 3) HD1
HIS( 9 A 4) HD1
HIS( 9 A 5) HE2
HIS( 9 A 6) HD1
HIS( 9 A 7) HE2
HIS( 9 A 8) HE2
HIS( 9 A 10) HD1
GLU( 9 A 15) HE2
HIS( 9 A 19) HD1
ASP( 9 A 28) HD2
ASP( 9 A 32) HD2
GLU( 9 A 41) HE2
GLU( 9 A 68) HE2
HIS( 9 A 75) HD1
ASP( 9 A 81) HD2
HIS( 10 A 3) HD1
HIS( 10 A 4) HD1
HIS( 10 A 5) HE2
HIS( 10 A 6) HD1
HIS( 10 A 7) HD1
HIS( 10 A 8) HE2
HIS( 10 A 10) HD1
GLU( 10 A 15) HE2
HIS( 10 A 19) HD1
ASP( 10 A 28) HD2
ASP( 10 A 32) HD2
GLU( 10 A 41) HE2
GLU( 10 A 68) HE2
HIS( 10 A 75) HD1
ASP( 10 A 81) HD2
HIS( 11 A 3) HD1
HIS( 11 A 4) HD1
HIS( 11 A 5) HD1
HIS( 11 A 6) HE2
HIS( 11 A 7) HE2
HIS( 11 A 8) HE2
HIS( 11 A 10) HD1
GLU( 11 A 15) HE2
HIS( 11 A 19) HD1
ASP( 11 A 28) HD2
ASP( 11 A 32) HD2
GLU( 11 A 41) HE2
GLU( 11 A 68) HE2
HIS( 11 A 75) HD1
ASP( 11 A 81) HD2
HIS( 12 A 3) HE2
HIS( 12 A 4) HE2
HIS( 12 A 5) HD1
HIS( 12 A 6) HE2
HIS( 12 A 7) HE2
HIS( 12 A 8) HD1
HIS( 12 A 10) HD1
GLU( 12 A 15) HE2
HIS( 12 A 19) HD1
ASP( 12 A 28) HD2
ASP( 12 A 32) HD2
GLU( 12 A 41) HE2
GLU( 12 A 68) HE2
HIS( 12 A 75) HD1
ASP( 12 A 81) HD2
HIS( 13 A 3) HE2
HIS( 13 A 4) HE2
HIS( 13 A 5) HE2
HIS( 13 A 6) HE2
HIS( 13 A 7) HD1
HIS( 13 A 8) HD1
HIS( 13 A 10) HD1
GLU( 13 A 15) HE2
HIS( 13 A 19) HD1
ASP( 13 A 28) HD2
ASP( 13 A 32) HD2
GLU( 13 A 41) HE2
GLU( 13 A 68) HE2
HIS( 13 A 75) HD1
ASP( 13 A 81) HD2
HIS( 14 A 3) HE2
HIS( 14 A 4) HD1
HIS( 14 A 5) HE2
HIS( 14 A 6) HE2
HIS( 14 A 7) HE2
HIS( 14 A 8) HE2
HIS( 14 A 10) HD1
GLU( 14 A 15) HE2
HIS( 14 A 19) HD1
ASP( 14 A 28) HD2
ASP( 14 A 32) HD2
GLU( 14 A 41) HE2
GLU( 14 A 68) HE2
HIS( 14 A 75) HD1
ASP( 14 A 81) HD2
HIS( 15 A 3) HD1
HIS( 15 A 4) HD1
HIS( 15 A 5) HE2
HIS( 15 A 6) HE2
HIS( 15 A 7) HE2
HIS( 15 A 8) HE2
HIS( 15 A 10) HD1
GLU( 15 A 15) HE2
HIS( 15 A 19) HD1
ASP( 15 A 28) HD2
ASP( 15 A 32) HD2
GLU( 15 A 41) HE2
GLU( 15 A 68) HE2
HIS( 15 A 75) HD1
ASP( 15 A 81) HD2
HIS( 16 A 3) HD1
HIS( 16 A 4) HD1
HIS( 16 A 5) HD1
HIS( 16 A 6) HD1
HIS( 16 A 7) HE2
HIS( 16 A 8) HE2
HIS( 16 A 10) HD1
GLU( 16 A 15) HE2
HIS( 16 A 19) HD1
ASP( 16 A 28) HD2
ASP( 16 A 32) HD2
GLU( 16 A 41) HE2
GLU( 16 A 68) HE2
HIS( 16 A 75) HD1
ASP( 16 A 81) HD2
HIS( 17 A 3) HD1
HIS( 17 A 4) HD1
HIS( 17 A 5) HD1
HIS( 17 A 6) HE2
HIS( 17 A 7) HE2
HIS( 17 A 8) HD1
HIS( 17 A 10) HD1
GLU( 17 A 15) HE2
HIS( 17 A 19) HD1
ASP( 17 A 28) HD2
ASP( 17 A 32) HD2
GLU( 17 A 41) HE2
GLU( 17 A 68) HE2
HIS( 17 A 75) HD1
ASP( 17 A 81) HD2
HIS( 18 A 3) HD1
HIS( 18 A 4) HE2
HIS( 18 A 5) HD1
HIS( 18 A 6) HD1
HIS( 18 A 7) HD1
HIS( 18 A 8) HE2
HIS( 18 A 10) HD1
GLU( 18 A 15) HE2
HIS( 18 A 19) HD1
ASP( 18 A 28) HD2
ASP( 18 A 32) HD2
GLU( 18 A 41) HE2
GLU( 18 A 68) HE2
HIS( 18 A 75) HD1
ASP( 18 A 81) HD2
HIS( 19 A 3) HE2
HIS( 19 A 4) HE2
HIS( 19 A 5) HD1
HIS( 19 A 6) HD1
HIS( 19 A 7) HE2
HIS( 19 A 8) HE2
HIS( 19 A 10) HD1
GLU( 19 A 15) HE2
HIS( 19 A 19) HD1
ASP( 19 A 28) HD2
ASP( 19 A 32) HD2
GLU( 19 A 41) HE2
GLU( 19 A 68) HE2
HIS( 19 A 75) HD1
ASP( 19 A 81) HD2
HIS( 20 A 3) HD1
HIS( 20 A 4) HE2
HIS( 20 A 5) HE2
HIS( 20 A 6) HD1
HIS( 20 A 7) HE2
HIS( 20 A 8) HE2
HIS( 20 A 10) HD1
GLU( 20 A 15) HE2
HIS( 20 A 19) HD1
ASP( 20 A 28) HD2
ASP( 20 A 32) HD2
GLU( 20 A 41) HE2
GLU( 20 A 68) HE2
HIS( 20 A 75) HD1
ASP( 20 A 81) HD2
==> The following residues have extra atoms:
RES MOD#C SEQ ATOMS
MET( 1 A 83) O2
MET( 2 A 83) O2
MET( 3 A 83) O2
MET( 4 A 83) O2
MET( 5 A 83) O2
MET( 6 A 83) O2
MET( 7 A 83) O2
MET( 8 A 83) O2
MET( 9 A 83) O2
MET( 10 A 83) O2
MET( 11 A 83) O2
MET( 12 A 83) O2
MET( 13 A 83) O2
MET( 14 A 83) O2
MET( 15 A 83) O2
MET( 16 A 83) O2
MET( 17 A 83) O2
MET( 18 A 83) O2
MET( 19 A 83) O2
MET( 20 A 83) O2
HR4435B_R3Cons_em_bcr3.pdb: Missing KEYWDS records
HR4435B_R3Cons_em_bcr3.pdb: Missing TITLE record