Detailed results of ER382A_NMR_em_bcr3 by PSVS
Output from PDBStat
Constraints analysis
table of NOE constraints
# -------------- SUMMARY OF RESTRAINTS ---------------
# TOTAL NUMBER OF NOE RESTRAINTS : 445
# INTRA-RESIDUE RESTRAINTS (I=J) : 1
# SEQUENTIAL RESTRAINTS (I-J)=1 : 140
# BACKBONE-BACKBONE : 50
# BACKBONE-SIDE CHAIN : 20
# SIDE CHAIN-SIDE CHAIN : 70
# MEDIUM RANGE RESTRAINTS 1<(I-J)<5 : 89
# BACKBONE-BACKBONE : 15
# BACKBONE-SIDE CHAIN : 5
# SIDE CHAIN-SIDE CHAIN : 69
# LONG RANGE RESTRAINTS (I-J)>=5 : 215
# TOTAL HYDROGEN BOND RESTRAINTS : 0
# LONG RANGE H-BOND RESTR. (I-J)>=5 : 0
# DISULFIDE RESTRAINTS : 0
# INTRA-CHAIN RESTRAINTS : 445
# INTER-CHAIN RESTRAINTS : 0
# AMBIGUOUS RESTRAINTS : 0
# -----------------------------------------------------
# -----------------------------------------------------
# -----------------------------------------------------
# RES # INTRA INTER seq med lng InterChain
ASP 1 0 0.0 0.0 0.0 0.0 0.0
TYR 2 0 0.0 0.0 0.0 0.0 0.0
VAL 3 0 5.0 1.5 0.5 3.0 0.0
MET 4 0 15.0 2.5 0.0 12.5 0.0
ALA 5 0 6.5 1.5 0.5 4.5 0.0
THR 6 0 13.0 1.5 2.5 9.0 0.0
LYS 7 0 1.0 1.0 0.0 0.0 0.0
ASP 8 0 3.5 0.5 2.5 0.5 0.0
GLY 9 0 1.5 1.0 0.5 0.0 0.0
ARG 10 0 11.0 3.5 7.5 0.0 0.0
MET 11 0 7.5 4.0 1.0 2.5 0.0
ILE 12 0 17.5 4.0 4.5 9.0 0.0
LEU 13 0 9.5 3.5 1.0 5.0 0.0
THR 14 0 11.0 1.5 2.0 7.5 0.0
ASP 15 0 1.0 1.0 0.0 0.0 0.0
GLY 16 0 0.0 0.0 0.0 0.0 0.0
LYS 17 0 0.5 0.0 0.5 0.0 0.0
PRO 18 0 7.5 1.0 0.0 6.5 0.0
GLU 19 0 8.5 3.0 0.0 5.5 0.0
ILE 20 0 15.0 5.0 1.5 8.5 0.0
ASP 21 0 12.0 5.0 2.5 4.5 0.0
ASP 22 0 7.0 3.5 3.5 0.0 0.0
ASP 23 0 6.0 4.5 1.5 0.0 0.0
THR 24 0 10.0 4.5 5.5 0.0 0.0
GLY 25 0 7.0 3.0 2.5 1.5 0.0
LEU 26 0 17.5 4.0 3.0 10.5 0.0
VAL 27 0 22.0 3.0 1.0 18.0 0.0
SER 28 0 12.5 2.5 0.0 10.0 0.0
TYR 29 0 25.0 3.5 1.0 20.5 0.0
HIS 30 0 9.5 3.5 0.5 5.5 0.0
ASP 31 0 7.5 3.5 2.0 2.0 0.0
GLN 32 0 8.0 2.5 1.0 4.5 0.0
GLN 33 0 10.0 3.0 7.0 0.0 0.0
GLY 34 0 5.0 3.0 2.0 0.0 0.0
ASN 35 0 14.5 3.5 10.5 0.5 0.0
ALA 36 0 8.0 4.5 0.0 3.5 0.0
MET 37 0 16.0 6.0 3.5 6.5 0.0
GLN 38 0 16.5 7.0 0.0 9.5 0.0
ILE 39 0 26.5 8.0 3.5 15.0 0.0
ASN 40 0 10.5 6.5 1.0 3.0 0.0
ARG 41 0 12.0 2.5 3.0 6.5 0.0
ASP 42 0 3.5 2.5 1.0 0.0 0.0
ASP 43 0 8.0 4.0 3.5 0.5 0.0
VAL 44 0 18.0 5.0 4.0 9.0 0.0
SER 45 0 7.0 4.0 0.0 3.0 0.0
GLN 46 0 3.0 1.5 0.5 1.0 0.0
ILE 47 0 7.0 0.0 1.0 6.0 0.0
ILE 48 1 0.0 0.0 0.0 0.0 0.0
GLU 49 0 0.0 0.0 0.0 0.0 0.0
ARG 50 0 0.0 0.0 0.0 0.0 0.0
# TOTAL 1 444.0 140.0 89.0 215.0 0.0
# TOTAL NUMBER OF RESTRAINTS (CHECKING): 445.0
List of conformationally-resticting NOE constraints
assign ((resid 3 and name HN )) ( (resid 4 and name HN )) 4.00 2.20 1.00
assign ((resid 3 and name HB )) ( (resid 4 and name HN )) 4.00 2.20 1.00
assign ((resid 3 and name HB )) ( (resid 13 and name HD## )) 4.00 2.20 1.00
assign ((resid 3 and name HG## )) ( (resid 4 and name HN )) 4.00 2.20 1.00
assign ((resid 3 and name HG## )) ( (resid 5 and name HB# )) 4.00 2.20 1.00
assign ((resid 3 and name HG## )) ( (resid 11 and name HG# )) 4.00 2.20 1.00
assign ((resid 3 and name HG## )) ( (resid 12 and name HN )) 4.00 2.20 1.00
assign ((resid 3 and name HG## )) ( (resid 12 and name HA )) 4.00 2.20 1.00
assign ((resid 3 and name HG## )) ( (resid 47 and name HA )) 4.00 2.20 1.00
assign ((resid 4 and name HN )) ( (resid 12 and name HN )) 3.00 1.20 0.50
assign ((resid 4 and name HN )) ( (resid 14 and name HG2# )) 4.00 2.20 1.00
assign ((resid 4 and name HA )) ( (resid 5 and name HN )) 3.00 1.20 0.50
assign ((resid 4 and name HA )) ( (resid 47 and name HA )) 4.00 2.20 1.00
assign ((resid 4 and name HA )) ( (resid 47 and name HG2# )) 4.00 2.20 1.00
assign ((resid 4 and name HA )) ( (resid 47 and name HD1# )) 4.00 2.20 1.00
assign ((resid 4 and name HB# )) ( (resid 12 and name HB )) 4.00 2.20 1.00
assign ((resid 4 and name HB# )) ( (resid 12 and name HG2# )) 4.00 2.20 1.00
assign ((resid 4 and name HB# )) ( (resid 47 and name HA )) 4.00 2.20 1.00
assign ((resid 4 and name HB# )) ( (resid 47 and name HG2# )) 4.00 2.20 1.00
assign ((resid 4 and name HG# )) ( (resid 5 and name HN )) 4.00 2.20 1.00
assign ((resid 4 and name HG# )) ( (resid 12 and name HB )) 4.00 2.20 1.00
assign ((resid 4 and name HG# )) ( (resid 12 and name HG2# )) 4.00 2.20 1.00
assign ((resid 4 and name HG2 )) ( (resid 14 and name HG2# )) 4.00 2.20 1.00
assign ((resid 4 and name HG1 )) ( (resid 14 and name HG2# )) 4.00 2.20 1.00
assign ((resid 4 and name HG# )) ( (resid 47 and name HG2# )) 4.00 2.20 1.00
assign ((resid 4 and name HG# )) ( (resid 47 and name HD1# )) 4.00 2.20 1.00
assign ((resid 4 and name HE# )) ( (resid 12 and name HB )) 4.00 2.20 1.00
assign ((resid 4 and name HE# )) ( (resid 12 and name HG2# )) 4.00 2.20 1.00
assign ((resid 4 and name HE# )) ( (resid 12 and name HD1# )) 4.00 2.20 1.00
assign ((resid 4 and name HE# )) ( (resid 29 and name HB2 )) 4.00 2.20 1.00
assign ((resid 4 and name HE# )) ( (resid 29 and name HB1 )) 4.00 2.20 1.00
assign ((resid 4 and name HE# )) ( (resid 29 and name HD# )) 4.00 2.20 1.00
assign ((resid 4 and name HE# )) ( (resid 29 and name HE# )) 4.00 2.20 1.00
assign ((resid 4 and name HE# )) ( (resid 39 and name HG2# )) 4.00 2.20 1.00
assign ((resid 4 and name HE# )) ( (resid 39 and name HD1# )) 4.00 2.20 1.00
assign ((resid 4 and name HE# )) ( (resid 44 and name HG## )) 4.00 2.20 1.00
assign ((resid 5 and name HN )) ( (resid 46 and name HN )) 3.50 1.70 0.50
assign ((resid 5 and name HN )) ( (resid 47 and name HA )) 4.00 2.20 1.00
assign ((resid 5 and name HA )) ( (resid 6 and name HG2# )) 4.00 2.20 1.00
assign ((resid 5 and name HA )) ( (resid 11 and name HA )) 4.00 2.20 1.00
assign ((resid 5 and name HA )) ( (resid 11 and name HE# )) 4.00 2.20 1.00
assign ((resid 5 and name HA )) ( (resid 12 and name HN )) 4.00 2.20 1.00
assign ((resid 5 and name HB# )) ( (resid 11 and name HA )) 4.00 2.20 1.00
assign ((resid 5 and name HB# )) ( (resid 45 and name HB# )) 4.00 2.20 1.00
assign ((resid 5 and name HB# )) ( (resid 46 and name HN )) 4.00 2.20 1.00
assign ((resid 5 and name HB# )) ( (resid 47 and name HA )) 4.00 2.20 1.00
assign ((resid 6 and name HN )) ( (resid 10 and name HN )) 4.00 2.20 1.00
assign ((resid 6 and name HN )) ( (resid 11 and name HA )) 4.00 2.20 1.00
assign ((resid 6 and name HA )) ( (resid 7 and name HN )) 3.00 1.20 0.50
assign ((resid 6 and name HA )) ( (resid 44 and name HA )) 3.00 1.20 0.50
assign ((resid 6 and name HA )) ( (resid 44 and name HG1# )) 4.00 2.20 1.00
assign ((resid 6 and name HA )) ( (resid 44 and name HG2# )) 4.00 2.20 1.00
assign ((resid 6 and name HA )) ( (resid 45 and name HN )) 4.00 2.20 1.00
assign ((resid 6 and name HA )) ( (resid 45 and name HB# )) 4.00 2.20 1.00
assign ((resid 6 and name HB )) ( (resid 7 and name HN )) 3.00 1.20 0.50
assign ((resid 6 and name HB )) ( (resid 9 and name HN )) 4.00 2.20 1.00
assign ((resid 6 and name HB )) ( (resid 10 and name HG2 )) 4.00 2.20 1.00
assign ((resid 6 and name HB )) ( (resid 10 and name HG1 )) 4.00 2.20 1.00
assign ((resid 6 and name HB )) ( (resid 39 and name HD1# )) 4.00 2.20 1.00
assign ((resid 6 and name HB )) ( (resid 44 and name HA )) 4.00 2.20 1.00
assign ((resid 6 and name HB )) ( (resid 45 and name HB2 )) 4.00 2.20 1.00
assign ((resid 6 and name HB )) ( (resid 45 and name HB1 )) 4.00 2.20 1.00
assign ((resid 6 and name HG2# )) ( (resid 10 and name HN )) 4.00 2.20 1.00
assign ((resid 6 and name HG2# )) ( (resid 12 and name HN )) 4.00 2.20 1.00
assign ((resid 6 and name HG2# )) ( (resid 12 and name HG1# )) 4.00 2.20 1.00
assign ((resid 6 and name HG2# )) ( (resid 12 and name HD1# )) 4.00 2.20 1.00
assign ((resid 6 and name HG2# )) ( (resid 39 and name HD1# )) 4.00 2.20 1.00
assign ((resid 6 and name HG2# )) ( (resid 43 and name HB# )) 4.00 2.20 1.00
assign ((resid 6 and name HG2# )) ( (resid 44 and name HA )) 4.00 2.20 1.00
assign ((resid 6 and name HG2# )) ( (resid 44 and name HG1# )) 4.00 2.20 1.00
assign ((resid 6 and name HG2# )) ( (resid 44 and name HG2# )) 4.00 2.20 1.00
assign ((resid 8 and name HN )) ( (resid 9 and name HN )) 3.00 1.20 0.50
assign ((resid 8 and name HN )) ( (resid 45 and name HB# )) 4.00 2.20 1.00
assign ((resid 8 and name HB# )) ( (resid 10 and name HN )) 4.00 2.20 1.00
assign ((resid 8 and name HB# )) ( (resid 10 and name HG2 )) 4.00 2.20 1.00
assign ((resid 8 and name HB# )) ( (resid 10 and name HG1 )) 4.00 2.20 1.00
assign ((resid 8 and name HB# )) ( (resid 10 and name HD2 )) 4.00 2.20 1.00
assign ((resid 8 and name HB# )) ( (resid 10 and name HD1 )) 4.00 2.20 1.00
assign ((resid 9 and name HN )) ( (resid 10 and name HN )) 2.50 0.70 0.40
assign ((resid 10 and name HN )) ( (resid 11 and name HN )) 4.00 2.20 1.00
assign ((resid 10 and name HA )) ( (resid 11 and name HN )) 2.50 0.70 0.40
assign ((resid 10 and name HB2 )) ( (resid 11 and name HN )) 4.00 2.20 1.00
assign ((resid 10 and name HB1 )) ( (resid 11 and name HN )) 4.00 2.20 1.00
assign ((resid 10 and name HB# )) ( (resid 12 and name HG1# )) 4.00 2.20 1.00
assign ((resid 10 and name HB# )) ( (resid 12 and name HD1# )) 4.00 2.20 1.00
assign ((resid 10 and name HG2 )) ( (resid 11 and name HN )) 4.00 2.20 1.00
assign ((resid 10 and name HG1 )) ( (resid 11 and name HN )) 4.00 2.20 1.00
assign ((resid 10 and name HG# )) ( (resid 12 and name HG1# )) 4.00 2.20 1.00
assign ((resid 10 and name HD# )) ( (resid 12 and name HG1# )) 4.00 2.20 1.00
assign ((resid 10 and name HD2 )) ( (resid 12 and name HD1# )) 4.00 2.20 1.00
assign ((resid 10 and name HD1 )) ( (resid 12 and name HD1# )) 4.00 2.20 1.00
assign ((resid 11 and name HA )) ( (resid 12 and name HN )) 3.00 1.20 0.50
assign ((resid 11 and name HB# )) ( (resid 12 and name HN )) 4.00 2.20 1.00
assign ((resid 11 and name HB# )) ( (resid 13 and name HD## )) 4.00 2.20 1.00
assign ((resid 11 and name HG# )) ( (resid 13 and name HD## )) 4.00 2.20 1.00
assign ((resid 12 and name HN )) ( (resid 13 and name HN )) 4.00 2.20 1.00
assign ((resid 12 and name HA )) ( (resid 13 and name HN )) 2.50 0.70 0.40
assign ((resid 12 and name HA )) ( (resid 13 and name HB# )) 4.00 2.20 1.00
assign ((resid 12 and name HB )) ( (resid 14 and name HG2# )) 4.00 2.20 1.00
assign ((resid 12 and name HG1# )) ( (resid 13 and name HN )) 4.00 2.20 1.00
assign ((resid 12 and name HG2# )) ( (resid 13 and name HN )) 4.00 2.20 1.00
assign ((resid 12 and name HG2# )) ( (resid 13 and name HD## )) 4.00 2.20 1.00
assign ((resid 12 and name HG2# )) ( (resid 14 and name HB )) 4.00 2.20 1.00
assign ((resid 12 and name HG2# )) ( (resid 14 and name HG2# )) 4.00 2.20 1.00
assign ((resid 12 and name HG2# )) ( (resid 29 and name HD# )) 4.00 2.20 1.00
assign ((resid 12 and name HG2# )) ( (resid 29 and name HE# )) 4.00 2.20 1.00
assign ((resid 12 and name HG2# )) ( (resid 37 and name HE# )) 4.00 2.20 1.00
assign ((resid 12 and name HD1# )) ( (resid 29 and name HE# )) 4.00 2.20 1.00
assign ((resid 13 and name HA )) ( (resid 14 and name HA )) 4.00 2.20 1.00
assign ((resid 13 and name HB# )) ( (resid 32 and name HG2 )) 4.00 2.20 1.00
assign ((resid 13 and name HB# )) ( (resid 32 and name HG1 )) 4.00 2.20 1.00
assign ((resid 13 and name HB# )) ( (resid 32 and name HE21 )) 4.00 2.20 1.00
assign ((resid 13 and name HB# )) ( (resid 32 and name HE22 )) 4.00 2.20 1.00
assign ((resid 13 and name HD## )) ( (resid 32 and name HB# )) 4.00 2.20 1.00
assign ((resid 13 and name HD1# )) ( (resid 32 and name HG# )) 4.00 2.20 1.00
assign ((resid 13 and name HD2# )) ( (resid 32 and name HG# )) 4.00 2.20 1.00
assign ((resid 13 and name HD## )) ( (resid 32 and name HE21 )) 4.00 2.20 1.00
assign ((resid 13 and name HD## )) ( (resid 32 and name HE22 )) 4.00 2.20 1.00
assign ((resid 14 and name HA )) ( (resid 15 and name HN )) 3.00 1.20 0.50
assign ((resid 14 and name HA )) ( (resid 29 and name HB# )) 4.00 2.20 1.00
assign ((resid 14 and name HA )) ( (resid 29 and name HD# )) 4.00 2.20 1.00
assign ((resid 14 and name HA )) ( (resid 31 and name HA )) 4.00 2.20 1.00
assign ((resid 14 and name HB )) ( (resid 15 and name HN )) 4.00 2.20 1.00
assign ((resid 14 and name HB )) ( (resid 17 and name HN )) 4.00 2.20 1.00
assign ((resid 14 and name HB )) ( (resid 29 and name HB# )) 4.00 2.20 1.00
assign ((resid 14 and name HB )) ( (resid 29 and name HD# )) 4.00 2.20 1.00
assign ((resid 14 and name HB )) ( (resid 30 and name HN )) 4.00 2.20 1.00
assign ((resid 14 and name HG2# )) ( (resid 29 and name HB2 )) 4.00 2.20 1.00
assign ((resid 14 and name HG2# )) ( (resid 29 and name HB1 )) 4.00 2.20 1.00
assign ((resid 14 and name HG2# )) ( (resid 29 and name HD# )) 4.00 2.20 1.00
assign ((resid 14 and name HG2# )) ( (resid 30 and name HN )) 4.00 2.20 1.00
assign ((resid 14 and name HG2# )) ( (resid 39 and name HG2# )) 4.00 2.20 1.00
assign ((resid 18 and name HA )) ( (resid 19 and name HN )) 2.50 0.70 0.40
assign ((resid 18 and name HA )) ( (resid 27 and name HG1# )) 4.00 2.20 1.00
assign ((resid 18 and name HA )) ( (resid 29 and name HA )) 4.00 2.20 1.00
assign ((resid 18 and name HA )) ( (resid 29 and name HB2 )) 4.00 2.20 1.00
assign ((resid 18 and name HA )) ( (resid 29 and name HB1 )) 4.00 2.20 1.00
assign ((resid 18 and name HB1 )) ( (resid 19 and name HN )) 4.00 2.20 1.00
assign ((resid 18 and name HB2 )) ( (resid 27 and name HG## )) 4.00 2.20 1.00
assign ((resid 18 and name HB1 )) ( (resid 27 and name HG## )) 4.00 2.20 1.00
assign ((resid 18 and name HB# )) ( (resid 29 and name HB# )) 4.00 2.20 1.00
assign ((resid 18 and name HG# )) ( (resid 27 and name HG1# )) 4.00 2.20 1.00
assign ((resid 18 and name HG# )) ( (resid 27 and name HG2# )) 4.00 2.20 1.00
assign ((resid 18 and name HG# )) ( (resid 29 and name HB# )) 4.00 2.20 1.00
assign ((resid 18 and name HG# )) ( (resid 47 and name HG2# )) 4.00 2.20 1.00
assign ((resid 18 and name HG# )) ( (resid 47 and name HD1# )) 4.00 2.20 1.00
assign ((resid 18 and name HD# )) ( (resid 29 and name HB# )) 4.00 2.20 1.00
assign ((resid 19 and name HN )) ( (resid 27 and name HA )) 4.00 2.20 1.00
assign ((resid 19 and name HN )) ( (resid 27 and name HG## )) 4.00 2.20 1.00
assign ((resid 19 and name HN )) ( (resid 28 and name HB2 )) 4.00 2.20 1.00
assign ((resid 19 and name HN )) ( (resid 28 and name HB1 )) 4.00 2.20 1.00
assign ((resid 19 and name HN )) ( (resid 29 and name HA )) 4.00 2.20 1.00
assign ((resid 19 and name HA )) ( (resid 20 and name HN )) 3.00 1.20 0.50
assign ((resid 19 and name HA )) ( (resid 20 and name HG12 )) 4.00 2.20 1.00
assign ((resid 19 and name HA )) ( (resid 20 and name HG11 )) 4.00 2.20 1.00
assign ((resid 19 and name HB# )) ( (resid 20 and name HN )) 4.00 2.20 1.00
assign ((resid 19 and name HB2 )) ( (resid 28 and name HN )) 4.00 2.20 1.00
assign ((resid 19 and name HB1 )) ( (resid 28 and name HN )) 4.00 2.20 1.00
assign ((resid 19 and name HB2 )) ( (resid 28 and name HB2 )) 4.00 2.20 1.00
assign ((resid 19 and name HB2 )) ( (resid 28 and name HB1 )) 4.00 2.20 1.00
assign ((resid 19 and name HB1 )) ( (resid 28 and name HB2 )) 4.00 2.20 1.00
assign ((resid 19 and name HB1 )) ( (resid 28 and name HB1 )) 4.00 2.20 1.00
assign ((resid 20 and name HN )) ( (resid 21 and name HN )) 4.00 2.20 1.00
assign ((resid 20 and name HA )) ( (resid 21 and name HN )) 2.50 0.70 0.40
assign ((resid 20 and name HA )) ( (resid 21 and name HB# )) 4.00 2.20 1.00
assign ((resid 20 and name HA )) ( (resid 27 and name HA )) 4.00 2.20 1.00
assign ((resid 20 and name HA )) ( (resid 27 and name HG1# )) 4.00 2.20 1.00
assign ((resid 20 and name HA )) ( (resid 27 and name HG2# )) 4.00 2.20 1.00
assign ((resid 20 and name HA )) ( (resid 28 and name HN )) 4.00 2.20 1.00
assign ((resid 20 and name HB )) ( (resid 21 and name HN )) 4.00 2.20 1.00
assign ((resid 20 and name HG1# )) ( (resid 27 and name HB )) 4.00 2.20 1.00
assign ((resid 20 and name HG12 )) ( (resid 27 and name HG1# )) 4.00 2.20 1.00
assign ((resid 20 and name HG12 )) ( (resid 27 and name HG2# )) 4.00 2.20 1.00
assign ((resid 20 and name HG11 )) ( (resid 27 and name HG1# )) 4.00 2.20 1.00
assign ((resid 20 and name HG11 )) ( (resid 27 and name HG2# )) 4.00 2.20 1.00
assign ((resid 20 and name HG12 )) ( (resid 44 and name HG## )) 4.00 2.20 1.00
assign ((resid 20 and name HG11 )) ( (resid 44 and name HG## )) 4.00 2.20 1.00
assign ((resid 20 and name HG2# )) ( (resid 21 and name HN )) 4.00 2.20 1.00
assign ((resid 20 and name HG2# )) ( (resid 21 and name HA )) 4.00 2.20 1.00
assign ((resid 20 and name HG2# )) ( (resid 22 and name HN )) 4.00 2.20 1.00
assign ((resid 20 and name HG2# )) ( (resid 22 and name HA )) 4.00 2.20 1.00
assign ((resid 20 and name HG2# )) ( (resid 22 and name HB# )) 4.00 2.20 1.00
assign ((resid 20 and name HG2# )) ( (resid 27 and name HB )) 4.00 2.20 1.00
assign ((resid 20 and name HG2# )) ( (resid 27 and name HG## )) 4.00 2.20 1.00
assign ((resid 20 and name HG2# )) ( (resid 41 and name HA )) 4.00 2.20 1.00
assign ((resid 20 and name HG2# )) ( (resid 41 and name HG# )) 4.00 2.20 1.00
assign ((resid 20 and name HG2# )) ( (resid 41 and name HD# )) 4.00 2.20 1.00
assign ((resid 20 and name HD1# )) ( (resid 41 and name HD# )) 4.00 2.20 1.00
assign ((resid 21 and name HN )) ( (resid 22 and name HN )) 4.00 2.20 1.00
assign ((resid 21 and name HN )) ( (resid 26 and name HN )) 4.00 2.20 1.00
assign ((resid 21 and name HN )) ( (resid 27 and name HA )) 4.00 2.20 1.00
assign ((resid 21 and name HN )) ( (resid 27 and name HG## )) 4.00 2.20 1.00
assign ((resid 21 and name HN )) ( (resid 28 and name HN )) 4.00 2.20 1.00
assign ((resid 21 and name HA )) ( (resid 22 and name HN )) 3.00 1.20 0.50
assign ((resid 21 and name HA )) ( (resid 22 and name HB# )) 4.00 2.20 1.00
assign ((resid 21 and name HA )) ( (resid 23 and name HN )) 4.00 2.20 1.00
assign ((resid 21 and name HB# )) ( (resid 22 and name HN )) 4.00 2.20 1.00
assign ((resid 21 and name HB# )) ( (resid 24 and name HN )) 4.00 2.20 1.00
assign ((resid 21 and name HB2 )) ( (resid 24 and name HG2# )) 4.00 2.20 1.00
assign ((resid 21 and name HB1 )) ( (resid 24 and name HG2# )) 4.00 2.20 1.00
assign ((resid 21 and name HB# )) ( (resid 25 and name HN )) 4.00 2.20 1.00
assign ((resid 21 and name HB2 )) ( (resid 26 and name HN )) 4.00 2.20 1.00
assign ((resid 21 and name HB1 )) ( (resid 26 and name HN )) 4.00 2.20 1.00
assign ((resid 21 and name HB2 )) ( (resid 26 and name HB# )) 4.00 2.20 1.00
assign ((resid 21 and name HB1 )) ( (resid 26 and name HB# )) 4.00 2.20 1.00
assign ((resid 21 and name HB# )) ( (resid 26 and name HD## )) 4.00 2.20 1.00
assign ((resid 22 and name HN )) ( (resid 23 and name HN )) 3.00 1.20 0.50
assign ((resid 22 and name HN )) ( (resid 23 and name HB# )) 4.00 2.20 1.00
assign ((resid 22 and name HN )) ( (resid 24 and name HN )) 4.00 2.20 1.00
assign ((resid 22 and name HA )) ( (resid 24 and name HN )) 4.00 2.20 1.00
assign ((resid 22 and name HA )) ( (resid 25 and name HN )) 4.00 2.20 1.00
assign ((resid 22 and name HA )) ( (resid 25 and name HA# )) 4.00 2.20 1.00
assign ((resid 22 and name HB# )) ( (resid 23 and name HN )) 4.00 2.20 1.00
assign ((resid 23 and name HN )) ( (resid 24 and name HN )) 3.00 1.20 0.50
assign ((resid 23 and name HN )) ( (resid 24 and name HG2# )) 4.00 2.20 1.00
assign ((resid 23 and name HN )) ( (resid 25 and name HN )) 4.00 2.20 1.00
assign ((resid 23 and name HA )) ( (resid 25 and name HN )) 4.00 2.20 1.00
assign ((resid 23 and name HB2 )) ( (resid 24 and name HN )) 4.00 2.20 1.00
assign ((resid 23 and name HB1 )) ( (resid 24 and name HN )) 4.00 2.20 1.00
assign ((resid 23 and name HB2 )) ( (resid 24 and name HG2# )) 4.00 2.20 1.00
assign ((resid 23 and name HB1 )) ( (resid 24 and name HG2# )) 4.00 2.20 1.00
assign ((resid 24 and name HN )) ( (resid 25 and name HN )) 3.00 1.20 0.50
assign ((resid 24 and name HB )) ( (resid 25 and name HN )) 4.00 2.20 1.00
assign ((resid 24 and name HB )) ( (resid 26 and name HN )) 4.00 2.20 1.00
assign ((resid 24 and name HB )) ( (resid 26 and name HG )) 4.00 2.20 1.00
assign ((resid 24 and name HB )) ( (resid 26 and name HD1# )) 4.00 2.20 1.00
assign ((resid 24 and name HB )) ( (resid 26 and name HD2# )) 4.00 2.20 1.00
assign ((resid 24 and name HG2# )) ( (resid 25 and name HN )) 4.00 2.20 1.00
assign ((resid 24 and name HG2# )) ( (resid 26 and name HN )) 4.00 2.20 1.00
assign ((resid 24 and name HG2# )) ( (resid 26 and name HD## )) 4.00 2.20 1.00
assign ((resid 25 and name HN )) ( (resid 26 and name HN )) 3.00 1.20 0.50
assign ((resid 25 and name HN )) ( (resid 26 and name HB# )) 4.00 2.20 1.00
assign ((resid 25 and name HA# )) ( (resid 26 and name HD## )) 4.00 2.20 1.00
assign ((resid 25 and name HA# )) ( (resid 41 and name HN )) 4.00 2.20 1.00
assign ((resid 25 and name HA# )) ( (resid 41 and name HB# )) 4.00 2.20 1.00
assign ((resid 25 and name HA# )) ( (resid 41 and name HD# )) 4.00 2.20 1.00
assign ((resid 26 and name HN )) ( (resid 27 and name HN )) 4.00 2.20 1.00
assign ((resid 26 and name HA )) ( (resid 39 and name HN )) 4.00 2.20 1.00
assign ((resid 26 and name HA )) ( (resid 41 and name HN )) 3.00 1.20 0.50
assign ((resid 26 and name HA )) ( (resid 41 and name HB# )) 4.00 2.20 1.00
assign ((resid 26 and name HB2 )) ( (resid 27 and name HN )) 4.00 2.20 1.00
assign ((resid 26 and name HB1 )) ( (resid 27 and name HN )) 4.00 2.20 1.00
assign ((resid 26 and name HB# )) ( (resid 38 and name HG# )) 4.00 2.20 1.00
assign ((resid 26 and name HD1# )) ( (resid 27 and name HN )) 4.00 2.20 1.00
assign ((resid 26 and name HD2# )) ( (resid 27 and name HN )) 4.00 2.20 1.00
assign ((resid 26 and name HD1# )) ( (resid 38 and name HB# )) 4.00 2.20 1.00
assign ((resid 26 and name HD2# )) ( (resid 38 and name HB# )) 4.00 2.20 1.00
assign ((resid 26 and name HD## )) ( (resid 38 and name HG# )) 4.00 2.20 1.00
assign ((resid 26 and name HD## )) ( (resid 38 and name HE21 )) 4.00 2.20 1.00
assign ((resid 26 and name HD## )) ( (resid 38 and name HE22 )) 4.00 2.20 1.00
assign ((resid 26 and name HD## )) ( (resid 40 and name HN )) 4.00 2.20 1.00
assign ((resid 26 and name HD## )) ( (resid 40 and name HA )) 4.00 2.20 1.00
assign ((resid 26 and name HD## )) ( (resid 40 and name HB# )) 4.00 2.20 1.00
assign ((resid 26 and name HD## )) ( (resid 40 and name HD21 )) 4.00 2.20 1.00
assign ((resid 26 and name HD## )) ( (resid 40 and name HD22 )) 4.00 2.20 1.00
assign ((resid 26 and name HD## )) ( (resid 41 and name HN )) 4.00 2.20 1.00
assign ((resid 27 and name HN )) ( (resid 38 and name HB# )) 4.00 2.20 1.00
assign ((resid 27 and name HN )) ( (resid 39 and name HN )) 3.00 1.20 0.50
assign ((resid 27 and name HN )) ( (resid 39 and name HG2# )) 4.00 2.20 1.00
assign ((resid 27 and name HN )) ( (resid 39 and name HD1# )) 4.00 2.20 1.00
assign ((resid 27 and name HN )) ( (resid 40 and name HA )) 4.00 2.20 1.00
assign ((resid 27 and name HA )) ( (resid 28 and name HN )) 3.00 1.20 0.50
assign ((resid 27 and name HB )) ( (resid 39 and name HN )) 4.00 2.20 1.00
assign ((resid 27 and name HB )) ( (resid 39 and name HG2# )) 4.00 2.20 1.00
assign ((resid 27 and name HB )) ( (resid 44 and name HG## )) 4.00 2.20 1.00
assign ((resid 27 and name HG1# )) ( (resid 29 and name HB# )) 4.00 2.20 1.00
assign ((resid 27 and name HG## )) ( (resid 29 and name HD# )) 4.00 2.20 1.00
assign ((resid 27 and name HG1# )) ( (resid 39 and name HG1# )) 4.00 2.20 1.00
assign ((resid 27 and name HG2# )) ( (resid 39 and name HG1# )) 4.00 2.20 1.00
assign ((resid 27 and name HG1# )) ( (resid 39 and name HG2# )) 4.00 2.20 1.00
assign ((resid 27 and name HG2# )) ( (resid 39 and name HG2# )) 4.00 2.20 1.00
assign ((resid 27 and name HG2# )) ( (resid 41 and name HN )) 4.00 2.20 1.00
assign ((resid 27 and name HG2# )) ( (resid 41 and name HA )) 4.00 2.20 1.00
assign ((resid 27 and name HG2# )) ( (resid 41 and name HB# )) 4.00 2.20 1.00
assign ((resid 27 and name HG1# )) ( (resid 44 and name HG## )) 4.00 2.20 1.00
assign ((resid 27 and name HG2# )) ( (resid 44 and name HG## )) 4.00 2.20 1.00
assign ((resid 28 and name HN )) ( (resid 38 and name HA )) 4.00 2.20 1.00
assign ((resid 28 and name HA )) ( (resid 29 and name HN )) 3.00 1.20 0.50
assign ((resid 28 and name HA )) ( (resid 29 and name HD# )) 4.00 2.20 1.00
assign ((resid 28 and name HA )) ( (resid 38 and name HA )) 4.00 2.20 1.00
assign ((resid 28 and name HA )) ( (resid 38 and name HB# )) 4.00 2.20 1.00
assign ((resid 28 and name HA )) ( (resid 38 and name HG2 )) 4.00 2.20 1.00
assign ((resid 28 and name HA )) ( (resid 38 and name HG1 )) 4.00 2.20 1.00
assign ((resid 28 and name HA )) ( (resid 39 and name HN )) 4.00 2.20 1.00
assign ((resid 28 and name HB2 )) ( (resid 29 and name HN )) 4.00 2.20 1.00
assign ((resid 28 and name HB1 )) ( (resid 29 and name HN )) 4.00 2.20 1.00
assign ((resid 28 and name HB2 )) ( (resid 38 and name HA )) 4.00 2.20 1.00
assign ((resid 28 and name HB1 )) ( (resid 38 and name HA )) 4.00 2.20 1.00
assign ((resid 28 and name HB2 )) ( (resid 38 and name HG# )) 4.00 2.20 1.00
assign ((resid 28 and name HB1 )) ( (resid 38 and name HG# )) 4.00 2.20 1.00
assign ((resid 29 and name HN )) ( (resid 37 and name HN )) 4.00 2.20 1.00
assign ((resid 29 and name HN )) ( (resid 37 and name HA )) 4.00 2.20 1.00
assign ((resid 29 and name HN )) ( (resid 37 and name HB# )) 4.00 2.20 1.00
assign ((resid 29 and name HN )) ( (resid 38 and name HA )) 4.00 2.20 1.00
assign ((resid 29 and name HN )) ( (resid 38 and name HG# )) 4.00 2.20 1.00
assign ((resid 29 and name HN )) ( (resid 39 and name HG2# )) 4.00 2.20 1.00
assign ((resid 29 and name HA )) ( (resid 30 and name HN )) 3.00 1.20 0.50
assign ((resid 29 and name HA )) ( (resid 37 and name HN )) 4.00 2.20 1.00
assign ((resid 29 and name HB# )) ( (resid 30 and name HN )) 4.00 2.20 1.00
assign ((resid 29 and name HD# )) ( (resid 30 and name HN )) 4.00 2.20 1.00
assign ((resid 29 and name HD# )) ( (resid 37 and name HE# )) 4.00 2.20 1.00
assign ((resid 29 and name HD# )) ( (resid 39 and name HN )) 4.00 2.20 1.00
assign ((resid 29 and name HD# )) ( (resid 39 and name HG2# )) 4.00 2.20 1.00
assign ((resid 29 and name HD# )) ( (resid 39 and name HD1# )) 4.00 2.20 1.00
assign ((resid 29 and name HE# )) ( (resid 37 and name HG2 )) 4.00 2.20 1.00
assign ((resid 29 and name HE# )) ( (resid 37 and name HG1 )) 4.00 2.20 1.00
assign ((resid 29 and name HE# )) ( (resid 37 and name HE# )) 4.00 2.20 1.00
assign ((resid 29 and name HE# )) ( (resid 38 and name HN )) 4.00 2.20 1.00
assign ((resid 29 and name HE# )) ( (resid 39 and name HN )) 4.00 2.20 1.00
assign ((resid 29 and name HE# )) ( (resid 39 and name HA )) 4.00 2.20 1.00
assign ((resid 29 and name HE# )) ( (resid 39 and name HB )) 4.00 2.20 1.00
assign ((resid 29 and name HE# )) ( (resid 39 and name HG2# )) 4.00 2.20 1.00
assign ((resid 29 and name HE# )) ( (resid 39 and name HD1# )) 4.00 2.20 1.00
assign ((resid 30 and name HN )) ( (resid 31 and name HN )) 4.00 2.20 1.00
assign ((resid 30 and name HA )) ( (resid 31 and name HN )) 2.50 0.70 0.40
assign ((resid 30 and name HA )) ( (resid 36 and name HN )) 4.00 2.20 1.00
assign ((resid 30 and name HA )) ( (resid 36 and name HA )) 4.00 2.20 1.00
assign ((resid 30 and name HA )) ( (resid 36 and name HB# )) 4.00 2.20 1.00
assign ((resid 30 and name HA )) ( (resid 37 and name HN )) 4.00 2.20 1.00
assign ((resid 30 and name HA )) ( (resid 37 and name HG# )) 4.00 2.20 1.00
assign ((resid 30 and name HB2 )) ( (resid 31 and name HN )) 4.00 2.20 1.00
assign ((resid 30 and name HB1 )) ( (resid 31 and name HN )) 4.00 2.20 1.00
assign ((resid 30 and name HB# )) ( (resid 34 and name HA# )) 4.00 2.20 1.00
assign ((resid 30 and name HB# )) ( (resid 35 and name HN )) 4.00 2.20 1.00
assign ((resid 30 and name HD2 )) ( (resid 36 and name HN )) 4.00 2.20 1.00
assign ((resid 30 and name HD2 )) ( (resid 36 and name HA )) 4.00 2.20 1.00
assign ((resid 30 and name HD2 )) ( (resid 36 and name HB# )) 4.00 2.20 1.00
assign ((resid 31 and name HN )) ( (resid 34 and name HN )) 4.00 2.20 1.00
assign ((resid 31 and name HN )) ( (resid 35 and name HN )) 3.00 1.20 0.50
assign ((resid 31 and name HN )) ( (resid 35 and name HA )) 4.00 2.20 1.00
assign ((resid 31 and name HN )) ( (resid 36 and name HN )) 4.00 2.20 1.00
assign ((resid 31 and name HN )) ( (resid 37 and name HE# )) 4.00 2.20 1.00
assign ((resid 31 and name HA )) ( (resid 32 and name HN )) 3.00 1.20 0.50
assign ((resid 31 and name HA )) ( (resid 32 and name HA )) 4.00 2.20 1.00
assign ((resid 31 and name HA )) ( (resid 32 and name HB# )) 4.00 2.20 1.00
assign ((resid 31 and name HA )) ( (resid 33 and name HN )) 4.00 2.20 1.00
assign ((resid 31 and name HA )) ( (resid 37 and name HE# )) 4.00 2.20 1.00
assign ((resid 32 and name HN )) ( (resid 33 and name HN )) 3.00 1.20 0.50
assign ((resid 32 and name HN )) ( (resid 34 and name HN )) 4.00 2.20 1.00
assign ((resid 32 and name HA )) ( (resid 34 and name HN )) 4.00 2.20 1.00
assign ((resid 32 and name HB# )) ( (resid 33 and name HN )) 4.00 2.20 1.00
assign ((resid 33 and name HN )) ( (resid 34 and name HN )) 2.50 0.70 0.40
assign ((resid 33 and name HN )) ( (resid 35 and name HN )) 4.00 2.20 1.00
assign ((resid 33 and name HN )) ( (resid 35 and name HD2# )) 4.00 2.20 1.00
assign ((resid 33 and name HA )) ( (resid 34 and name HA# )) 4.00 2.20 1.00
assign ((resid 33 and name HA )) ( (resid 35 and name HN )) 4.00 2.20 1.00
assign ((resid 33 and name HB2 )) ( (resid 34 and name HN )) 4.00 2.20 1.00
assign ((resid 33 and name HB1 )) ( (resid 34 and name HN )) 4.00 2.20 1.00
assign ((resid 33 and name HB2 )) ( (resid 35 and name HN )) 4.00 2.20 1.00
assign ((resid 33 and name HB1 )) ( (resid 35 and name HN )) 4.00 2.20 1.00
assign ((resid 33 and name HB2 )) ( (resid 35 and name HD21 )) 4.00 2.20 1.00
assign ((resid 33 and name HB2 )) ( (resid 35 and name HD22 )) 4.00 2.20 1.00
assign ((resid 33 and name HB1 )) ( (resid 35 and name HD21 )) 4.00 2.20 1.00
assign ((resid 33 and name HB1 )) ( (resid 35 and name HD22 )) 4.00 2.20 1.00
assign ((resid 33 and name HG2 )) ( (resid 35 and name HD21 )) 4.00 2.20 1.00
assign ((resid 33 and name HG2 )) ( (resid 35 and name HD22 )) 4.00 2.20 1.00
assign ((resid 33 and name HG1 )) ( (resid 35 and name HD21 )) 4.00 2.20 1.00
assign ((resid 33 and name HG1 )) ( (resid 35 and name HD22 )) 4.00 2.20 1.00
assign ((resid 34 and name HN )) ( (resid 35 and name HN )) 2.50 0.70 0.40
assign ((resid 34 and name HA# )) ( (resid 35 and name HA )) 4.00 2.20 1.00
assign ((resid 35 and name HA )) ( (resid 36 and name HN )) 2.50 0.70 0.40
assign ((resid 35 and name HA )) ( (resid 36 and name HA )) 4.00 2.20 1.00
assign ((resid 35 and name HA )) ( (resid 36 and name HB# )) 4.00 2.20 1.00
assign ((resid 35 and name HB2 )) ( (resid 36 and name HN )) 4.00 2.20 1.00
assign ((resid 35 and name HB1 )) ( (resid 36 and name HN )) 4.00 2.20 1.00
assign ((resid 35 and name HB2 )) ( (resid 37 and name HG# )) 4.00 2.20 1.00
assign ((resid 35 and name HB1 )) ( (resid 37 and name HG# )) 4.00 2.20 1.00
assign ((resid 35 and name HB2 )) ( (resid 37 and name HE# )) 4.00 2.20 1.00
assign ((resid 35 and name HB1 )) ( (resid 37 and name HE# )) 4.00 2.20 1.00
assign ((resid 35 and name HD21 )) ( (resid 37 and name HE# )) 4.00 2.20 1.00
assign ((resid 35 and name HD22 )) ( (resid 37 and name HE# )) 4.00 2.20 1.00
assign ((resid 36 and name HN )) ( (resid 37 and name HN )) 4.00 2.20 1.00
assign ((resid 36 and name HA )) ( (resid 37 and name HA )) 4.00 2.20 1.00
assign ((resid 36 and name HA )) ( (resid 37 and name HG# )) 4.00 2.20 1.00
assign ((resid 36 and name HB# )) ( (resid 37 and name HN )) 4.00 2.20 1.00
assign ((resid 37 and name HN )) ( (resid 38 and name HN )) 4.00 2.20 1.00
assign ((resid 37 and name HA )) ( (resid 38 and name HN )) 3.00 1.20 0.50
assign ((resid 37 and name HA )) ( (resid 38 and name HA )) 4.00 2.20 1.00
assign ((resid 37 and name HA )) ( (resid 38 and name HB# )) 4.00 2.20 1.00
assign ((resid 37 and name HB2 )) ( (resid 38 and name HN )) 4.00 2.20 1.00
assign ((resid 37 and name HB1 )) ( (resid 38 and name HN )) 4.00 2.20 1.00
assign ((resid 37 and name HG2 )) ( (resid 38 and name HN )) 4.00 2.20 1.00
assign ((resid 37 and name HG1 )) ( (resid 38 and name HN )) 4.00 2.20 1.00
assign ((resid 37 and name HE# )) ( (resid 39 and name HG2# )) 4.00 2.20 1.00
assign ((resid 38 and name HN )) ( (resid 39 and name HN )) 4.00 2.20 1.00
assign ((resid 38 and name HA )) ( (resid 39 and name HN )) 3.00 1.20 0.50
assign ((resid 38 and name HA )) ( (resid 39 and name HA )) 4.00 2.20 1.00
assign ((resid 38 and name HA )) ( (resid 39 and name HG2# )) 4.00 2.20 1.00
assign ((resid 38 and name HB# )) ( (resid 39 and name HN )) 4.00 2.20 1.00
assign ((resid 38 and name HB# )) ( (resid 39 and name HA )) 4.00 2.20 1.00
assign ((resid 39 and name HN )) ( (resid 40 and name HN )) 4.00 2.20 1.00
assign ((resid 39 and name HA )) ( (resid 40 and name HN )) 3.00 1.20 0.50
assign ((resid 39 and name HA )) ( (resid 40 and name HB# )) 4.00 2.20 1.00
assign ((resid 39 and name HB )) ( (resid 40 and name HN )) 4.00 2.20 1.00
assign ((resid 39 and name HG12 )) ( (resid 40 and name HN )) 4.00 2.20 1.00
assign ((resid 39 and name HG11 )) ( (resid 40 and name HN )) 4.00 2.20 1.00
assign ((resid 39 and name HG12 )) ( (resid 43 and name HB# )) 4.00 2.20 1.00
assign ((resid 39 and name HG11 )) ( (resid 43 and name HB# )) 4.00 2.20 1.00
assign ((resid 39 and name HG12 )) ( (resid 44 and name HG1# )) 4.00 2.20 1.00
assign ((resid 39 and name HG12 )) ( (resid 44 and name HG2# )) 4.00 2.20 1.00
assign ((resid 39 and name HG11 )) ( (resid 44 and name HG1# )) 4.00 2.20 1.00
assign ((resid 39 and name HG11 )) ( (resid 44 and name HG2# )) 4.00 2.20 1.00
assign ((resid 39 and name HG2# )) ( (resid 40 and name HN )) 4.00 2.20 1.00
assign ((resid 39 and name HG2# )) ( (resid 43 and name HB# )) 4.00 2.20 1.00
assign ((resid 39 and name HD1# )) ( (resid 40 and name HN )) 4.00 2.20 1.00
assign ((resid 39 and name HD1# )) ( (resid 40 and name HB2 )) 4.00 2.20 1.00
assign ((resid 39 and name HD1# )) ( (resid 40 and name HB1 )) 4.00 2.20 1.00
assign ((resid 39 and name HD1# )) ( (resid 43 and name HN )) 4.00 2.20 1.00
assign ((resid 39 and name HD1# )) ( (resid 43 and name HB2 )) 4.00 2.20 1.00
assign ((resid 39 and name HD1# )) ( (resid 43 and name HB1 )) 4.00 2.20 1.00
assign ((resid 39 and name HD1# )) ( (resid 44 and name HG## )) 4.00 2.20 1.00
assign ((resid 40 and name HA )) ( (resid 41 and name HN )) 3.00 1.20 0.50
assign ((resid 40 and name HB2 )) ( (resid 41 and name HN )) 4.00 2.20 1.00
assign ((resid 40 and name HB1 )) ( (resid 41 and name HN )) 4.00 2.20 1.00
assign ((resid 40 and name HB# )) ( (resid 42 and name HN )) 4.00 2.20 1.00
assign ((resid 40 and name HD2# )) ( (resid 42 and name HB# )) 4.00 2.20 1.00
assign ((resid 41 and name HN )) ( (resid 42 and name HN )) 4.00 2.20 1.00
assign ((resid 41 and name HA )) ( (resid 44 and name HB )) 4.00 2.20 1.00
assign ((resid 41 and name HA )) ( (resid 44 and name HG1# )) 4.00 2.20 1.00
assign ((resid 41 and name HA )) ( (resid 44 and name HG2# )) 4.00 2.20 1.00
assign ((resid 41 and name HB# )) ( (resid 42 and name HN )) 4.00 2.20 1.00
assign ((resid 41 and name HB# )) ( (resid 43 and name HN )) 4.00 2.20 1.00
assign ((resid 41 and name HB# )) ( (resid 44 and name HG## )) 4.00 2.20 1.00
assign ((resid 41 and name HG# )) ( (resid 44 and name HG## )) 4.00 2.20 1.00
assign ((resid 42 and name HN )) ( (resid 43 and name HN )) 4.00 2.20 1.00
assign ((resid 42 and name HB2 )) ( (resid 43 and name HN )) 4.00 2.20 1.00
assign ((resid 42 and name HB1 )) ( (resid 43 and name HN )) 4.00 2.20 1.00
assign ((resid 43 and name HN )) ( (resid 44 and name HN )) 2.50 0.70 0.40
assign ((resid 43 and name HN )) ( (resid 44 and name HG## )) 4.00 2.20 1.00
assign ((resid 43 and name HA )) ( (resid 44 and name HG## )) 4.00 2.20 1.00
assign ((resid 43 and name HB# )) ( (resid 44 and name HN )) 4.00 2.20 1.00
assign ((resid 43 and name HB# )) ( (resid 44 and name HG## )) 4.00 2.20 1.00
assign ((resid 44 and name HA )) ( (resid 45 and name HB# )) 4.00 2.20 1.00
assign ((resid 44 and name HG1# )) ( (resid 45 and name HN )) 4.00 2.20 1.00
assign ((resid 44 and name HG2# )) ( (resid 45 and name HN )) 4.00 2.20 1.00
assign ((resid 44 and name HG## )) ( (resid 45 and name HB2 )) 4.00 2.20 1.00
assign ((resid 44 and name HG## )) ( (resid 45 and name HB1 )) 4.00 2.20 1.00
assign ((resid 44 and name HG## )) ( (resid 46 and name HN )) 4.00 2.20 1.00
assign ((resid 44 and name HG1# )) ( (resid 47 and name HD1# )) 4.00 2.20 1.00
assign ((resid 44 and name HG2# )) ( (resid 47 and name HD1# )) 4.00 2.20 1.00
assign ((resid 45 and name HN )) ( (resid 46 and name HN )) 4.00 2.20 1.00
assign ((resid 45 and name HB2 )) ( (resid 46 and name HN )) 4.00 2.20 1.00
assign ((resid 45 and name HB1 )) ( (resid 46 and name HN )) 4.00 2.20 1.00
assign ((resid 48 and name HA )) ( (resid 48 and name HD1# )) 4.00 2.20 1.00
assign ((resid 3 and name HN )) ( (resid 14 and name HG1 )) 3.00 1.20 0.50
list of removed NOE constraints
2-> VAL 3 HA - MET 4 HN 1.80 5.00 # NoRestrctn S [2.00 3.99] -- sequential
40-> ALA 5 HA - THR 6 HN 1.80 5.00 # NoRestrctn S [2.00 3.99] -- sequential
76-> ASP 8 HA - GLY 9 HN 1.80 5.00 # NoRestrctn S [2.00 3.99] -- sequential
83-> GLY 9 HA2 - ARG 10 HN 1.80 5.00 # NoRestrctn S [2.00 3.99] -- sequential
84-> GLY 9 HA1 - ARG 10 HN 1.80 5.00 # NoRestrctn S [2.00 3.99] -- sequential
213-> ASP 22 HN - ASP 23 HA 1.80 5.00 # NoRestrctn S [2.00 3.99] -- sequential
216-> ASP 22 HA - ASP 23 HN 1.80 5.00 # NoRestrctn S [2.00 3.99] -- sequential
224-> ASP 23 HA - THR 24 HN 1.80 5.00 # NoRestrctn S [2.00 3.99] -- sequential
231-> THR 24 HN - GLY 25 HA2 1.80 5.00 # NoRestrctn S [2.00 3.99] -- sequential
232-> THR 24 HN - GLY 25 HA1 1.80 5.00 # NoRestrctn S [2.00 3.99] -- sequential
233-> THR 24 HA - GLY 25 HN 1.80 5.00 # NoRestrctn S [2.00 3.99] -- sequential
243-> GLY 25 HN - LEU 26 HA 1.80 5.00 # NoRestrctn S [2.00 3.99] -- sequential
245-> GLY 25 HA2 - LEU 26 HN 1.80 5.00 # NoRestrctn S [2.00 3.99] -- sequential
246-> GLY 25 HA1 - LEU 26 HN 1.80 5.00 # NoRestrctn S [2.00 3.99] -- sequential
252-> LEU 26 HA - VAL 27 HN 1.80 5.00 # NoRestrctn S [2.00 3.99] -- sequential
355-> GLN 32 HA - GLN 33 HN 1.80 5.00 # NoRestrctn S [2.00 3.99] -- sequential
361-> GLN 33 HA - GLY 34 HN 1.80 5.00 # NoRestrctn S [2.00 3.99] -- sequential
377-> GLY 34 HA2 - ASN 35 HN 1.80 5.00 # NoRestrctn S [2.00 3.99] -- sequential
378-> GLY 34 HA1 - ASN 35 HN 1.80 5.00 # NoRestrctn S [2.00 3.99] -- sequential
392-> ALA 36 HA - MET 37 HN 1.80 5.00 # NoRestrctn S [2.00 3.99] -- sequential
446-> ASP 42 HA - ASP 43 HN 1.80 5.00 # NoRestrctn S [2.00 3.99] -- sequential
451-> ASP 43 HA - VAL 44 HN 1.80 5.00 # NoRestrctn S [2.00 3.99] -- sequential
455-> VAL 44 HA - SER 45 HN 1.80 5.00 # NoRestrctn S [2.00 3.99] -- sequential
469-> ILE 47 HA - MET 4 HA 1.80 5.00 # Duplicated ( 14)
====== TOTAL ======: 24
table of distance constraints violations
Residual Violations greater than 0.10
9-> VAL 3 HG* - ILE 12 HA [ 1.80 5.00] 0.11 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 4 [ 0.02 .. 0.11]
53-> THR 6 HA - VAL 44 HG1* [ 1.80 5.00] 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.04 0.00 0.11 0.00 0.10 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 - 5 [ 0.04 .. 0.11]
59-> THR 6 HB - ARG 10 HG2 [ 1.80 5.00] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.19 - 1 [ 0.19 .. 0.19]
64-> THR 6 HB - SER 45 HB3 [ 1.80 5.00] 0.08 0.08 0.07 0.10 0.12 0.06 0.00 0.06 0.08 0.02 0.04 0.12 0.07 0.02 0.06 0.06 0.08 0.00 0.05 0.06 - 18 [ 0.02 .. 0.12]
79-> ASP 8 HB* - ARG 10 HG3 [ 1.80 5.00] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.19 0.00 - 1 [ 0.19 .. 0.19]
91-> ARG 10 HG2 - MET 11 HN [ 1.80 5.00] 0.08 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.17 0.02 0.03 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.00 - 8 [ 0.00 .. 0.17]
92-> ARG 10 HG3 - MET 11 HN [ 1.80 5.00] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.24 - 1 [ 0.24 .. 0.24]
100-> MET 11 HG* - LEU 13 HD* [ 1.80 5.00] 0.00 0.00 0.00 0.12 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 - 4 [ 0.01 .. 0.12]
112-> ILE 12 HG2* - MET 37 HE* [ 1.80 5.00] 0.00 0.00 0.00 0.03 0.00 0.05 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 - 3 [ 0.03 .. 0.13]
129-> THR 14 HB - LYS 17 HN [ 1.80 5.00] 0.13 0.00 0.11 0.00 0.05 0.10 0.14 0.07 0.00 0.00 0.14 0.00 0.03 0.11 0.00 0.03 0.12 0.13 0.04 0.18 - 14 [ 0.03 .. 0.18]
137-> THR 14 HG2* - ILE 39 HG2* [ 1.80 5.00] 0.12 0.06 0.15 0.08 0.09 0.11 0.14 0.11 0.03 0.17 0.00 0.10 0.12 0.06 0.00 0.03 0.16 0.01 0.07 0.03 - 18 [ 0.01 .. 0.17]
165-> GLU 19 HB2 - SER 28 HB3 [ 1.80 5.00] 0.00 0.00 0.00 0.13 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 - 4 [ 0.01 .. 0.13]
182-> ILE 20 HG13 - VAL 44 HG* [ 1.80 5.00] 0.00 0.02 0.09 0.00 0.02 0.09 0.07 0.04 0.00 0.00 0.01 0.00 0.02 0.07 0.06 0.05 0.00 0.00 0.00 0.14 - 12 [ 0.01 .. 0.14]
193-> ILE 20 HD1* - ARG 41 HD* [ 1.80 5.00] 0.06 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.00 0.00 - 4 [ 0.00 .. 0.17]
204-> ASP 21 HB2 - THR 24 HG2* [ 1.80 5.00] 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.21 0.00 - 2 [ 0.04 .. 0.21]
222-> ASP 23 HN - THR 24 HG2* [ 1.80 5.00] 0.00 0.00 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.00 - 2 [ 0.14 .. 0.17]
228-> ASP 23 HB2 - THR 24 HG2* [ 1.80 5.00] 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.40 0.00 - 5 [ 0.00 .. 0.40]
238-> THR 24 HB - LEU 26 HD2* [ 1.80 5.00] 0.08 0.00 0.09 0.00 0.02 0.08 0.07 0.07 0.09 0.08 0.05 0.08 0.05 0.00 0.08 0.13 0.13 0.18 0.00 0.05 - 16 [ 0.02 .. 0.18]
243-> GLY 25 HN - LEU 26 HA [ 1.80 5.00] 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.05 0.01 0.09 0.10 0.01 0.00 0.09 0.02 0.01 0.10 0.00 - 11 [ 0.01 .. 0.10]
269-> LEU 26 HD* - ASN 40 HD21 [ 1.80 5.00] 0.00 0.00 0.09 0.00 0.06 0.06 0.00 0.02 0.00 0.00 0.00 0.02 0.02 0.09 0.01 0.00 0.08 0.13 0.04 0.00 - 11 [ 0.01 .. 0.13]
275-> VAL 27 HN - ILE 39 HD1* [ 1.80 5.00] 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 0.18 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.18 .. 0.18]
286-> VAL 27 HG2* - ILE 39 HG2* [ 1.80 5.00] 0.03 0.04 0.00 0.00 0.00 0.04 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.07 0.06 0.03 0.12 0.00 - 10 [ 0.01 .. 0.12]
288-> VAL 27 HG2* - ARG 41 HA [ 1.80 5.00] 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 0.10 0.00 0.00 0.07 0.00 - 2 [ 0.07 .. 0.10]
302-> SER 28 HB2 - GLN 38 HA [ 1.80 5.00] 0.10 0.10 0.02 0.00 0.09 0.01 0.00 0.00 0.08 0.00 0.08 0.00 0.10 0.02 0.04 0.00 0.05 0.12 0.04 0.00 - 14 [ 0.00 .. 0.12]
319-> TYR 29 HD* - ILE 39 HD1* [ 1.80 5.00] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.12 .. 0.12]
320-> TYR 29 HE* - MET 37 HG2 [ 1.80 5.00] 0.12 0.14 0.18 0.08 0.15 0.00 0.04 0.00 0.00 0.11 0.15 0.00 0.00 0.00 0.06 0.01 0.10 0.11 0.03 0.10 - 14 [ 0.01 .. 0.18]
327-> TYR 29 HE* - ILE 39 HG2* [ 1.80 5.00] 0.00 0.10 0.00 0.00 0.08 0.02 0.00 0.09 0.11 0.00 0.00 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 - 8 [ 0.01 .. 0.11]
335-> HIS 30 HA - MET 37 HG* [ 1.80 5.00] 0.07 0.08 0.06 0.09 0.02 0.00 0.07 0.05 0.00 0.07 0.09 0.00 0.00 0.01 0.07 0.07 0.06 0.04 0.13 0.02 - 17 [ 0.00 .. 0.13]
339-> HIS 30 HB* - ASN 35 HN [ 1.80 5.00] 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.11 .. 0.11]
346-> ASP 31 HN - ALA 36 HN [ 1.80 5.00] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.11 - 3 [ 0.00 .. 0.11]
390-> ASN 35 HD22 - MET 37 HE* [ 1.80 5.00] 0.00 0.03 0.00 0.00 0.00 0.00 0.01 0.04 0.02 0.00 0.00 0.03 0.00 0.00 0.00 0.12 0.00 0.00 0.07 0.00 - 7 [ 0.01 .. 0.12]
404-> MET 37 HE* - ILE 39 HG2* [ 1.80 5.00] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 - 2 [ 0.09 .. 0.11]
421-> ILE 39 HG13 - VAL 44 HG1* [ 1.80 5.00] 0.00 0.04 0.07 0.00 0.05 0.01 0.00 0.00 0.04 0.00 0.00 0.00 0.05 0.00 0.00 0.03 0.00 0.03 0.16 0.00 - 10 [ 0.00 .. 0.16]
426-> ILE 39 HD1* - ASN 40 HB2 [ 1.80 5.00] 0.09 0.00 0.15 0.14 0.13 0.12 0.00 0.11 0.12 0.00 0.05 0.00 0.15 0.17 0.00 0.10 0.14 0.16 0.12 0.01 - 15 [ 0.01 .. 0.17]
427-> ILE 39 HD1* - ASN 40 HB3 [ 1.80 5.00] 0.00 0.14 0.00 0.00 0.00 0.00 0.16 0.00 0.00 0.12 0.02 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 5 [ 0.02 .. 0.16]
439-> ARG 41 HA - VAL 44 HG1* [ 1.80 5.00] 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 0.01 0.00 0.12 0.00 0.00 - 2 [ 0.01 .. 0.12]
468-> VAL 3 HN - THR 14 HG1 [ 1.80 3.50] 0.05 0.06 0.05 0.11 0.10 0.01 0.00 0.10 0.00 0.01 0.11 0.06 0.00 0.00 0.03 0.00 0.06 0.02 0.00 0.04 - 14 [ 0.01 .. 0.11]
473-> ARG 10 O - THR 6 HN [ 1.50 2.30] 0.00 0.00 0.00 0.00 0.04 0.07 0.00 0.00 0.03 0.10 0.00 0.00 0.08 0.00 0.00 0.06 0.05 0.02 0.00 0.00 - 9 [ 0.00 .. 0.10]
-------------------------------------------
Number of Violations greater than 0.10 5 3 4 5 3 2 3 2 3 5 3 3 4 2 3 4 4 8 9 5
-------------------------------------------
---- 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: 5 3 4 5 3 2 3 2 3 5 3 3 4 2 3 4 4 8 7 4 3.85
0.2 - 0.5 ang: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 1 0.15
> 0.5 ang: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.00
Total : 28 36 33 35 31 32 33 32 27 25 28 35 33 36 32 38 27 33 35 39 32.40
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 : 0.129 0.144 0.180 0.167 0.153 0.123 0.156 0.110 0.174 0.173 0.153 0.121 0.151 0.170 0.177 0.131 0.158 0.178 0.397 0.241 0.397
Max 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 0.000
Max Seque Viol : 0.095 0.144 0.149 0.167 0.132 0.123 0.156 0.105 0.174 0.121 0.051 0.110 0.151 0.170 0.083 0.097 0.145 0.161 0.397 0.241 0.397
Max Medium Viol : 0.129 0.082 0.106 0.124 0.093 0.095 0.138 0.070 0.087 0.102 0.142 0.089 0.077 0.112 0.106 0.127 0.133 0.178 0.214 0.192 0.214
Max Long Viol : 0.120 0.141 0.180 0.131 0.153 0.115 0.135 0.110 0.107 0.173 0.153 0.121 0.124 0.093 0.177 0.131 0.158 0.174 0.164 0.141 0.180
Average Violation : 0.003 0.004 0.004 0.004 0.003 0.003 0.003 0.003 0.003 0.003 0.003 0.003 0.003 0.003 0.003 0.004 0.003 0.004 0.005 0.004 0.00338
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 0.00000
Avge Seque Viol : 0.002 0.002 0.002 0.002 0.002 0.002 0.003 0.002 0.001 0.002 0.002 0.002 0.003 0.002 0.003 0.003 0.003 0.003 0.003 0.005 0.00242
Avge Mediu Viol : 0.003 0.003 0.003 0.005 0.003 0.002 0.004 0.004 0.003 0.003 0.002 0.004 0.003 0.004 0.002 0.004 0.002 0.003 0.009 0.004 0.00342
Avge Long Viol : 0.005 0.005 0.005 0.004 0.005 0.004 0.003 0.003 0.004 0.003 0.003 0.003 0.003 0.003 0.004 0.004 0.004 0.005 0.005 0.004 0.00405
RMS Violation : 0.017 0.017 0.018 0.018 0.017 0.014 0.016 0.013 0.014 0.016 0.014 0.015 0.015 0.014 0.016 0.016 0.018 0.020 0.028 0.022 0.01720
RMS Intra : 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 0.00000
RMS Sequential : 0.012 0.011 0.012 0.011 0.011 0.012 0.014 0.010 0.007 0.012 0.013 0.012 0.013 0.012 0.014 0.015 0.018 0.020 0.023 0.024 0.01454
RMS Medium range : 0.014 0.017 0.019 0.025 0.015 0.015 0.019 0.017 0.022 0.016 0.007 0.017 0.020 0.020 0.011 0.016 0.015 0.019 0.047 0.027 0.02050
RMS Long range : 0.020 0.020 0.021 0.018 0.020 0.016 0.015 0.014 0.015 0.018 0.017 0.015 0.014 0.013 0.018 0.017 0.018 0.021 0.021 0.018 0.01754
Final --global-- Summary for 20 models, 489 NOEs/model, 9780 NOEs total
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Summ of viol : 33.059
Summ sq. viol : 2.894
Maximum viol : 0.397
Average viol : 0.00338
RMSD viol : 0.01720
Std. Dev. viol : 0.01687
RMS Intra : 0.00000
RMS Seque : 0.01454
RMS Medi : 0.02050
RMS Long : 0.01754
table of dihedral angle constraints violations
6-> [THR A 6] PSI 60.0 180.0 0.3 0.0 0.0 0.0 0.0 0.0 0.0 0.9 0.0 0.7 0.0 0.0 2.5 0.3 2.4 3.3 0.0 0.0 0.0 0.0 - 8 [ 0.0 .. 3.3]
8-> [LYS A 7] CHI2 150.0 170.0 2.7 2.6 2.8 2.9 2.4 1.2 3.2 3.7 1.8 2.1 0.5 2.2 3.2 2.3 4.8 5.3 0.7 0.5 0.0 0.0 - 18 [ 0.0 .. 5.3]
9-> [LYS A 7] CHI3 40.0 60.0 0.4 2.9 0.0 0.0 1.7 0.3 0.0 0.7 0.0 0.0 0.0 0.0 0.8 0.0 4.7 4.7 0.3 0.0 0.0 0.0 - 9 [ 0.0 .. 4.7]
10-> [LYS A 17] UNKN 60.0 160.0 26.9 24.1 26.8 20.1 28.3 24.4 30.7 30.6 27.1 34.6 30.0 25.6 30.1 25.1 28.7 29.1 26.3 31.6 28.7 23.5 - 20 [ 20.1 .. 34.6]
11-> [LYS A 17] UNKN 70.0 170.0 70.0 70.0 70.0 70.0 70.0 70.0 70.0 70.0 70.0 70.0 70.0 70.0 70.0 70.0 70.0 70.0 70.0 70.0 70.0 70.0 - 20 [ 70.0 .. 70.0]
12-> [ASP A 31] CHI1 -110.0 -50.0 5.5 0.0 0.0 3.0 2.4 6.9 0.8 0.0 2.9 4.3 0.6 2.4 0.0 0.0 5.2 5.0 2.0 1.3 0.0 4.7 - 14 [ 0.0 .. 6.9]
13-> [ASP A 31] CHI2 135.0 -165.0 116.0 117.4 118.7 125.5 117.8 115.4 149.3 117.6 142.2 118.0 118.9 129.9 134.8 122.4 115.1 120.0 132.7 148.9 116.7 114.9 - 20 [ 114.9 .. 149.3]
14-> [ARG A 10] PHI 180.0 -70.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 1 [ 0.0 .. 1.0]
20-> [LEU A 13] PHI 180.0 -70.0 0.0 0.0 0.0 1.5 0.0 0.0 0.0 0.0 0.5 0.0 0.0 1.5 0.0 0.0 0.0 0.0 0.7 0.0 0.0 0.0 - 4 [ 0.0 .. 1.5]
28-> [ASP A 21] PHI 180.0 -70.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 2 [ 0.0 .. 1.1]
43-> [ILE A 39] PSI 60.0 180.0 0.2 0.9 0.3 1.0 0.9 0.0 0.6 1.1 1.0 1.2 0.3 0.0 0.1 0.0 0.0 0.0 2.1 1.8 0.0 0.0 - 14 [ 0.0 .. 2.1]
---- ACOSummary Of Residual ACO Constraint Violations ----
Mod 1 Mod 2 Mod 3 Mod 4 Mod 5 Mod 6 Mod 7 Mod 8 Mod 9 Mod 10 Mod 11 Mod 12 Mod 13 Mod 14 Mod 15 Mod 16 Mod 17 Mod 18 Mod 19 Mod 20 Averages
~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~~~~~~
1 - 10. degrees : 2 2 1 3 3 2 1 3 3 4 0 3 2 1 4 4 2 2 0 1 2.15
> 10. degrees : 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3.00
Total : 8 7 5 7 8 6 7 8 8 8 6 7 7 7 8 8 8 6 4 4 6.85
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 : 116.0 117.4 118.7 125.5 117.8 115.4 149.3 117.6 142.2 118.0 118.9 129.9 134.8 122.4 115.1 120.0 132.7 148.9 116.7 114.9 149.28
Max PHI Viol : 0.0 0.0 0.0 1.5 0.0 0.0 0.0 1.1 0.5 1.0 0.0 1.5 0.0 0.2 0.0 0.7 0.7 0.0 0.0 0.0 1.53
Max PSI Viol : 0.3 0.9 0.3 1.0 0.9 0.0 0.6 1.1 1.0 1.2 0.3 0.0 2.5 0.3 2.4 3.3 2.1 1.8 0.0 0.0 3.31
Max CHI1 Viol : 5.5 0.1 0.0 3.0 2.4 6.9 0.8 0.0 2.9 4.3 0.6 2.4 0.0 0.0 5.2 5.0 2.0 1.3 0.7 4.7 6.89
Max CHI2 Viol : 116.0 117.4 118.7 125.5 117.8 115.4 149.3 117.6 142.2 118.0 118.9 129.9 134.8 122.4 115.1 120.0 132.7 148.9 116.7 114.9 149.28
Average Violation : 5.2 5.1 5.1 5.2 5.2 5.1 5.9 5.2 5.7 5.4 5.1 5.4 5.6 5.1 5.4 5.5 5.5 5.9 5.0 5.0 5.330
Avge PHI Viol : 0.000 0.000 0.000 0.287 0.000 0.000 0.000 0.245 0.228 0.241 0.000 0.291 0.000 0.102 0.000 0.196 0.200 0.000 0.000 0.000 0.146
Avge PSI Viol : 0.174 0.227 0.138 0.235 0.229 0.000 0.179 0.333 0.239 0.318 0.126 0.044 0.383 0.138 0.363 0.429 0.342 0.313 0.000 0.000 0.247
Avge CHI1 Viol : 1.658 0.239 0.000 1.232 1.172 1.857 0.652 0.000 1.196 1.459 0.530 1.106 0.000 0.000 1.667 1.587 1.003 0.806 0.573 1.536 1.102
Avge CHI2 Viol : 7.704 7.746 7.795 8.014 7.754 7.638 8.732 7.787 8.485 7.750 7.726 8.127 8.307 7.897 7.740 7.915 8.166 8.645 7.637 7.580 7.964
RMS Violation : 21.083 21.178 21.414 22.142 21.351 20.949 25.583 21.396 24.525 21.593 21.531 22.844 23.618 21.845 21.041 21.695 23.228 25.557 21.203 20.842 22.279
RMS PHI Viol : 0.000 0.000 0.000 0.349 0.000 0.000 0.000 0.255 0.157 0.246 0.000 0.360 0.000 0.044 0.000 0.163 0.169 0.000 0.000 0.000 0.151
RMS PSI Viol : 0.094 0.218 0.081 0.235 0.223 0.000 0.130 0.334 0.242 0.315 0.068 0.008 0.592 0.080 0.559 0.781 0.497 0.415 0.000 0.000 0.328
RMS CHI1 Viol : 3.887 0.081 0.000 2.148 1.714 4.875 0.601 0.000 2.022 3.009 0.397 1.729 0.000 0.000 3.672 3.562 1.424 0.919 0.465 3.334 2.274
RMS CHI2 Viol : 82.040 83.049 83.968 88.781 83.346 81.632 105.584 83.196 100.554 83.460 84.070 91.866 95.325 86.578 81.425 84.953 93.815 105.316 82.486 81.252 88.474
Final --global-- Summary for 20 models, 43 ACOs/model, 860 ACOs total
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Summ. Viol. : 4584.07
Summ. Sq. Viol. : 426866.06
Max. Viol. : 149.283
Avg. Viol. : 5.33031
RMS Viol. : 22.27905
Std. Dev. Viol. : 21.63201
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
# -----------------------------------------------------------------------------------
ASP A 1 0.229 0.253 0.344
TYR A 2 0.891 0.422 0.568 0.557
VAL A 3 0.464 0.935 0.290
MET A 4 0.942 0.989 0.997 0.754 0.587 4 4
ALA A 5 0.989 0.990 5 5
THR A 6 0.978 0.991 0.966 6 6
LYS A 7 0.965 0.959 0.995 0.994 0.998 0.663 7 7
ASP A 8 0.982 0.945 0.435 0.273 8 8
GLY A 9 0.955 0.917 9 9
ARG A 10 0.914 0.995 0.943 0.956 0.220 0.782 0.998 10 10
MET A 11 0.989 0.987 0.678 0.150 0.317 11 11
ILE A 12 0.987 0.992 0.999 0.926 12 12
LEU A 13 0.995 0.946 0.922 0.918 13 13
THR A 14 0.939 0.945 0.995 14 14
ASP A 15 0.978 0.344 0.727 0.755
GLY A 16 0.375 0.736
LYS A 17 0.859 0.958 0.782 0.705 0.511 0.508 17
PRO A 18 0.984 0.933 0.952 0.926 18 18
GLU A 19 0.976 0.991 0.702 0.235 0.425 19 19
ILE A 20 0.992 0.988 0.999 0.997 20 20
ASP A 21 0.986 0.941 0.501 0.392 21 21
ASP A 22 0.969 0.969 0.407 0.256 22 22
ASP A 23 0.975 0.964 0.335 0.234 23 23
THR A 24 0.959 0.989 0.653 24 24
GLY A 25 0.987 0.987 25 25
LEU A 26 0.986 0.973 0.987 0.796 26 26
VAL A 27 0.971 0.996 0.999 27 27
SER A 28 0.998 0.990 0.837 28 28
TYR A 29 0.981 0.984 0.994 0.989 29 29
HIS A 30 0.986 0.990 0.914 0.877 30 30
ASP A 31 0.988 0.987 0.947 0.928 31 31
GLN A 32 0.994 0.948 0.187 0.755 0.179 32 32
GLN A 33 0.953 0.974 0.485 0.194 0.176 33 33
GLY A 34 0.969 0.974 34 34
ASN A 35 0.957 0.935 0.796 0.858 35 35
ALA A 36 0.959 0.986 36 36
MET A 37 0.976 0.988 0.649 0.977 0.558 37 37
GLN A 38 0.985 0.979 0.937 0.825 0.127 38 38
ILE A 39 0.985 0.979 0.888 0.875 39 39
ASN A 40 0.988 0.994 0.823 0.502 40 40
ARG A 41 0.997 0.982 0.610 0.684 0.252 0.607 0.998 41 41
ASP A 42 0.990 0.984 0.496 0.433 42 42
ASP A 43 0.988 0.966 0.684 0.609 43 43
VAL A 44 0.993 0.940 0.354 44 44
SER A 45 0.927 0.984 0.997 45 45
GLN A 46 0.930 0.936 0.580 0.509 0.215 46 46
ILE A 47 0.931 0.180 0.638 0.400
ILE A 48 0.523 0.263 0.239 0.888
GLU A 49 0.705 0.238 0.375 0.170 0.285
ARG A 50 0.259 0.436 0.426 0.530 0.666 0.997
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 `ER382A_NMR_em_bcr3.pdb'
>
> Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 1 is: 0.534
> Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 2 is: 0.503
> Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 3 is: 0.640
> Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 4 is: 0.831
> Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 5 is: 0.696
> Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 6 is: 0.487
> Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 7 is: 0.432
> Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 8 is: 0.424
> Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 9 is: 0.410 (*)
> Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 10 is: 0.477
> Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 11 is: 0.501
> Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 12 is: 0.521
> Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 13 is: 0.588
> Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 14 is: 0.626
> Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 15 is: 0.604
> Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 16 is: 0.624
> Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 17 is: 0.745
> Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 18 is: 0.485
> Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 19 is: 0.644
> Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 20 is: 0.589
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[4..14],[18..46], is: 0.568
> Range of RMSD values to reference struct. is 0.410 to 0.831
> Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 1 is: 1.009
> Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 2 is: 1.214
> Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 3 is: 1.191
> Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 4 is: 1.452
> Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 5 is: 1.158
> Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 6 is: 0.991
> Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 7 is: 0.990
> Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 8 is: 0.890 (*)
> Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 9 is: 1.010
> Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 10 is: 0.958
> Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 11 is: 1.037
> Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 12 is: 0.972
> Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 13 is: 1.084
> Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 14 is: 1.101
> Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 15 is: 1.159
> Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 16 is: 1.152
> Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 17 is: 1.202
> Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 18 is: 1.181
> Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 19 is: 1.174
> Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 20 is: 1.158
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[4..14],[18..46], is: 1.104
> Range of RMSD values to reference struct. is 0.890 to 1.452
Text report of backbone RMSD for entire protein
> Kabsch RMSD of backb atoms in res. *[1..50],for model 1 is: 1.456
> Kabsch RMSD of backb atoms in res. *[1..50],for model 2 is: 0.933
> Kabsch RMSD of backb atoms in res. *[1..50],for model 3 is: 1.516
> Kabsch RMSD of backb atoms in res. *[1..50],for model 4 is: 1.765
> Kabsch RMSD of backb atoms in res. *[1..50],for model 5 is: 0.958
> Kabsch RMSD of backb atoms in res. *[1..50],for model 6 is: 1.118
> Kabsch RMSD of backb atoms in res. *[1..50],for model 7 is: 1.320
> Kabsch RMSD of backb atoms in res. *[1..50],for model 8 is: 1.095
> Kabsch RMSD of backb atoms in res. *[1..50],for model 9 is: 0.788 (*)
> Kabsch RMSD of backb atoms in res. *[1..50],for model 10 is: 0.882
> Kabsch RMSD of backb atoms in res. *[1..50],for model 11 is: 1.302
> Kabsch RMSD of backb atoms in res. *[1..50],for model 12 is: 0.890
> Kabsch RMSD of backb atoms in res. *[1..50],for model 13 is: 1.580
> Kabsch RMSD of backb atoms in res. *[1..50],for model 14 is: 1.197
> Kabsch RMSD of backb atoms in res. *[1..50],for model 15 is: 1.096
> Kabsch RMSD of backb atoms in res. *[1..50],for model 16 is: 1.184
> Kabsch RMSD of backb atoms in res. *[1..50],for model 17 is: 1.341
> Kabsch RMSD of backb atoms in res. *[1..50],for model 18 is: 1.390
> Kabsch RMSD of backb atoms in res. *[1..50],for model 19 is: 1.163
> Kabsch RMSD of backb atoms in res. *[1..50],for model 20 is: 1.077
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[1..50], is: 1.203
> Range of RMSD values to reference struct. is 0.788 to 1.765
Text report of heavy atom RMSD for entire protein
> Kabsch RMSD of heavy atoms in res. *[1..50],for model 1 is: 2.087
> Kabsch RMSD of heavy atoms in res. *[1..50],for model 2 is: 1.809
> Kabsch RMSD of heavy atoms in res. *[1..50],for model 3 is: 2.049
> Kabsch RMSD of heavy atoms in res. *[1..50],for model 4 is: 2.727
> Kabsch RMSD of heavy atoms in res. *[1..50],for model 5 is: 1.655
> Kabsch RMSD of heavy atoms in res. *[1..50],for model 6 is: 1.680
> Kabsch RMSD of heavy atoms in res. *[1..50],for model 7 is: 1.826
> Kabsch RMSD of heavy atoms in res. *[1..50],for model 8 is: 1.808
> Kabsch RMSD of heavy atoms in res. *[1..50],for model 9 is: 1.616
> Kabsch RMSD of heavy atoms in res. *[1..50],for model 10 is: 1.615 (*)
> Kabsch RMSD of heavy atoms in res. *[1..50],for model 11 is: 1.713
> Kabsch RMSD of heavy atoms in res. *[1..50],for model 12 is: 1.709
> Kabsch RMSD of heavy atoms in res. *[1..50],for model 13 is: 2.394
> Kabsch RMSD of heavy atoms in res. *[1..50],for model 14 is: 1.913
> Kabsch RMSD of heavy atoms in res. *[1..50],for model 15 is: 1.900
> Kabsch RMSD of heavy atoms in res. *[1..50],for model 16 is: 1.735
> Kabsch RMSD of heavy atoms in res. *[1..50],for model 17 is: 2.122
> Kabsch RMSD of heavy atoms in res. *[1..50],for model 18 is: 2.328
> Kabsch RMSD of heavy atoms in res. *[1..50],for model 19 is: 1.929
> Kabsch RMSD of heavy atoms in res. *[1..50],for model 20 is: 1.821
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[1..50], is: 1.922
> Range of RMSD values to reference struct. is 1.615 to 2.727
Summary of heavy atom and backbone RMSDs over the whole protein and ordered residues
RMSD Values
all residues ordered residues selected residues
All backbone atoms 1.2 0.6 0.6
All heavy atoms 1.9 1.1 1.1
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 >>>----------+
| |
| ER382A_NMR_em_bcr3_020.rin 0.0 820 residues |
| |
*| Ramachandran plot: 84.1% core 13.6% allow 2.2% gener 0.1% disall |
| |
*| All Ramachandrans: 40 labelled residues (out of 820) |
+| Chi1-chi2 plots: 9 labelled residues (out of 560) |
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
4 -0.97
5 -0.95
6 -0.76
7 0.15
8 0.41
9 -0.32
10 -0.56
11 -0.98
12 -0.21
13 -1.22
14 -0.09
17 -3.32
18 -2.17
19 -1.21
20 -0.96
21 -0.33
22 0.22
23 -0.35
24 -0.63
25 -0.24
26 -0.60
27 -0.54
28 -1.72
29 -0.61
30 -0.44
31 -0.82
32 0.06
33 -0.31
34 -0.24
35 -0.49
36 -1.67
37 -1.05
38 -0.53
39 -2.90
40 -0.39
41 0.53
42 0.24
43 -0.14
44 -1.01
45 -2.62
46 -0.81
#Reported_Model_Average -0.745
#Overall_Average_Reported -0.745
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
4 -0.47
5 -0.95
6 -0.44
7 0.36
8 -0.50
9 -0.32
10 -0.65
11 -0.45
12 0.17
13 -1.45
14 -0.30
17 -1.59
18 -2.17
19 -0.66
20 -0.36
21 -0.74
22 -0.48
23 -0.77
24 -0.76
25 -0.24
26 -0.12
27 -0.07
28 -0.89
29 -0.88
30 -0.32
31 -1.28
32 -0.02
33 -0.06
34 -0.24
35 -0.19
36 -1.67
37 -0.39
38 0.00
39 -1.79
40 -0.49
41 0.15
42 -0.42
43 -0.51
44 -0.91
45 -1.25
46 -0.38
#Reported_Model_Average -0.598
#Overall_Average_Reported -0.598
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
4 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51
5 0.59 0.59 -0.52 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 -0.52 -0.52 0.59 0.59 0.59 0.59 0.59 0.59
6 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95
7 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47
8 0.51 0.23 0.51 0.23 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.23 0.51 0.23 0.23 0.51 0.51 0.51 0.51 0.23
9 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10
10 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24
11 -0.76 -0.76 -0.76 -0.76 -0.76 -0.76 -0.76 -0.76 -0.76 -0.76 -0.76 -0.76 -0.40 -0.76 -0.76 -0.40 -0.76 -0.76 -0.76 -0.76
12 0.09 0.26 0.26 -0.35 1.07 1.07 0.09 0.26 0.26 1.07 0.26 -0.35 0.26 0.26 0.26 1.07 0.09 0.26 0.26 0.26
13 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33
14 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55
17 -0.10 0.47 -0.10 0.08 0.47 0.47 -0.10 -0.10 0.47 -0.10 -0.10 0.47 -0.10 0.47 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10
18 0.64 0.64 0.64 0.59 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64
19 -0.37 0.41 0.41 -0.37 0.41 0.41 -0.37 0.41 0.41 0.41 -0.37 -0.37 -0.37 -0.37 -0.37 -0.37 -0.37 0.41 -0.37 -0.37
20 0.09 0.09 0.09 -0.35 -0.35 -0.35 -0.35 0.09 0.09 0.09 -0.35 0.09 -0.35 -0.35 -0.35 -0.35 -0.35 0.09 -0.35 -0.35
21 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03
22 0.23 0.23 0.23 0.51 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.51 0.23 0.23
23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23
24 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08
25 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10
26 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33
27 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18
28 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49
29 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 0.17 0.17 0.17 0.17 0.17
30 -0.49 -0.49 0.80 -0.49 0.80 -0.49 -0.49 -0.49 -0.49 -0.49 -0.49 -0.49 -0.49 -0.49 -0.49 0.80 -0.49 -0.49 -0.49 -0.49
31 0.34 0.34 0.34 0.34 0.34 0.34 0.51 0.34 0.51 0.34 0.51 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.51
32 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 -0.03 0.25 0.25
33 0.25 -0.03 -0.03 -0.03 0.25 0.25 -0.03 -0.03 0.25 -0.03 -0.03 -0.03 0.25 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03
34 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10
35 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 -0.26 0.51 0.51 0.51 0.51 0.51
36 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.14
37 -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 -0.68 -0.76 -0.76 -0.76 -0.76 -0.76
38 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10
39 1.07 0.26 1.07 1.07 1.07 1.07 1.07 1.07 0.26 0.26 1.07 0.26 1.07 1.07 0.26 1.07 1.07 1.07 0.26 0.26
40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
41 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 -0.41 0.24 0.24 0.24 0.24 0.71 0.24 0.24
42 0.51 0.23 0.23 0.23 0.23 0.51 0.23 0.23 0.51 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.51 0.51 0.23 0.51
43 0.51 0.51 0.51 0.51 0.51 0.34 0.51 0.51 0.51 0.51 0.34 0.34 0.51 0.51 0.34 0.34 0.51 0.51 0.51 0.51
44 0.44 0.44 0.44 1.18 0.44 0.44 0.44 0.44 0.44 0.44 1.18 0.44 0.44 0.44 0.44 0.44 0.44 1.18 1.18 0.44
45 0.49 0.49 0.49 0.49 0.49 0.49 0.65 0.65 0.65 0.49 0.49 0.49 0.49 0.49 0.49 0.65 0.49 0.49 0.49 0.49
46 0.10 0.10 0.10 -0.12 -0.12 -0.12 0.10 0.10 0.10 0.10 0.10 0.10 -0.12 -0.12 0.10 -0.12 0.10 -0.12 0.10 0.10
#Reported_Model_Average 0.246 0.243 0.260 0.227 0.312 0.283 0.230 0.260 0.272 0.256 0.244 0.205 0.193 0.201 0.179 0.280 0.229 0.287 0.224 0.210
#Overall_Average_Reported 0.242
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
4 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51
5 0.59 0.59 -0.52 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 0.59 -0.52 -0.52 0.59 0.59 0.59 0.59 0.59 0.59
6 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95 0.95
7 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47 0.47
8 0.51 0.23 0.51 0.23 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.23 0.51 0.23 0.23 0.51 0.51 0.51 0.51 0.23
9 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10
10 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24
11 -0.76 -0.76 -0.76 -0.76 -0.76 -0.76 -0.76 -0.76 -0.76 -0.76 -0.76 -0.76 -0.40 -0.76 -0.76 -0.40 -0.76 -0.76 -0.76 -0.76
12 0.09 0.26 0.26 -0.35 1.07 1.07 0.09 0.26 0.26 1.07 0.26 -0.35 0.26 0.26 0.26 1.07 0.09 0.26 0.26 0.26
13 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33
14 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55 0.55
17 -0.10 0.47 -0.10 0.08 0.47 0.47 -0.10 -0.10 0.47 -0.10 -0.10 0.47 -0.10 0.47 -0.10 -0.10 -0.10 -0.10 -0.10 -0.10
18 0.64 0.64 0.64 0.59 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64 0.64
19 -0.37 0.41 0.41 -0.37 0.41 0.41 -0.37 0.41 0.41 0.41 -0.37 -0.37 -0.37 -0.37 -0.37 -0.37 -0.37 0.41 -0.37 -0.37
20 0.09 0.09 0.09 -0.35 -0.35 -0.35 -0.35 0.09 0.09 0.09 -0.35 0.09 -0.35 -0.35 -0.35 -0.35 -0.35 0.09 -0.35 -0.35
21 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03
22 0.23 0.23 0.23 0.51 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.51 0.23 0.23
23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.23
24 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08
25 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10
26 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33 -1.33
27 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18
28 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49 0.49
29 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 0.17 0.17 0.17 0.17 0.17
30 -0.49 -0.49 0.80 -0.49 0.80 -0.49 -0.49 -0.49 -0.49 -0.49 -0.49 -0.49 -0.49 -0.49 -0.49 0.80 -0.49 -0.49 -0.49 -0.49
31 0.34 0.34 0.34 0.34 0.34 0.34 0.51 0.34 0.51 0.34 0.51 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.51
32 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 -0.03 0.25 0.25
33 0.25 -0.03 -0.03 -0.03 0.25 0.25 -0.03 -0.03 0.25 -0.03 -0.03 -0.03 0.25 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03
34 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10
35 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 -0.26 0.51 0.51 0.51 0.51 0.51
36 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.14 0.14
37 -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 -0.68 -0.76 -0.76 -0.76 -0.76 -0.76
38 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10
39 1.07 0.26 1.07 1.07 1.07 1.07 1.07 1.07 0.26 0.26 1.07 0.26 1.07 1.07 0.26 1.07 1.07 1.07 0.26 0.26
40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
41 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 -0.41 0.24 0.24 0.24 0.24 0.71 0.24 0.24
42 0.51 0.23 0.23 0.23 0.23 0.51 0.23 0.23 0.51 0.23 0.23 0.23 0.23 0.23 0.23 0.23 0.51 0.51 0.23 0.51
43 0.51 0.51 0.51 0.51 0.51 0.34 0.51 0.51 0.51 0.51 0.34 0.34 0.51 0.51 0.34 0.34 0.51 0.51 0.51 0.51
44 0.44 0.44 0.44 1.18 0.44 0.44 0.44 0.44 0.44 0.44 1.18 0.44 0.44 0.44 0.44 0.44 0.44 1.18 1.18 0.44
45 0.49 0.49 0.49 0.49 0.49 0.49 0.65 0.65 0.65 0.49 0.49 0.49 0.49 0.49 0.49 0.65 0.49 0.49 0.49 0.49
46 0.10 0.10 0.10 -0.12 -0.12 -0.12 0.10 0.10 0.10 0.10 0.10 0.10 -0.12 -0.12 0.10 -0.12 0.10 -0.12 0.10 0.10
#Reported_Model_Average 0.246 0.243 0.260 0.227 0.312 0.283 0.230 0.260 0.272 0.256 0.244 0.205 0.193 0.201 0.179 0.280 0.229 0.287 0.224 0.210
#Overall_Average_Reported 0.242
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
4.000 1 0 0 0 0 0 1 0 0 1 0 0 1 0 0 0 1 1 1 0
5.000 1 2 1 0 0 0 1 0 0 0 2 1 1 0 1 2 1 1 0 1
6.000 0 1 1 0 0 0 0 0 1 0 0 1 0 1 1 0 0 0 0 1
7.000 3 3 0 0 1 0 1 0 1 0 1 2 0 1 2 6 1 0 1 1
8.000 0 0 1 0 0 0 1 1 0 0 0 0 1 0 0 1 0 0 3 0
9.000 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0
10.000 0 0 2 0 0 0 1 1 1 0 1 0 1 0 0 2 0 0 3 0
11.000 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 1 0 0 0 0
12.000 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 2 0 1 0
13.000 2 0 1 0 0 4 0 0 2 0 2 1 0 0 0 0 0 0 0 0
14.000 2 0 2 2 1 3 1 1 1 1 1 0 0 1 1 3 2 1 1 1
17.000 1 2 0 9 2 1 1 0 1 0 2 1 0 2 0 0 0 1 0 0
18.000 1 3 0 5 0 0 2 0 0 0 0 1 1 0 0 0 0 0 1 1
19.000 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 1 0 0
20.000 2 1 2 0 1 1 0 0 2 2 0 2 0 1 1 0 0 2 0 1
21.000 0 0 0 0 1 0 1 1 0 0 0 0 1 0 0 0 0 2 0 0
22.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0
23.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0
24.000 2 1 1 0 2 1 3 2 0 2 2 0 2 0 2 1 2 3 0 2
25.000 1 0 0 0 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 1
26.000 2 1 1 0 3 2 2 2 0 2 3 1 3 3 2 3 3 2 0 3
27.000 4 3 3 4 2 3 1 3 4 4 1 4 2 2 3 3 1 5 5 2
28.000 0 2 0 1 2 3 1 1 0 2 2 2 2 1 1 1 2 1 1 0
29.000 3 3 3 0 3 3 2 2 3 3 1 1 2 1 0 2 3 2 5 1
30.000 3 2 2 3 4 0 0 3 3 2 1 2 0 1 2 1 1 2 0 2
31.000 1 1 1 3 1 1 2 1 1 2 0 1 2 2 0 2 5 2 3 0
32.000 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0
33.000 1 1 1 1 0 0 1 0 2 0 0 0 0 1 1 1 1 1 1 1
34.000 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
35.000 1 1 1 3 2 1 1 2 2 3 0 1 2 1 2 2 4 2 2 2
36.000 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1
37.000 0 2 0 0 2 1 1 0 1 1 1 2 0 0 1 0 2 0 1 0
38.000 1 1 1 0 2 3 0 2 0 0 1 1 3 3 0 3 1 1 1 2
39.000 2 3 2 2 3 1 4 4 2 5 3 3 3 1 2 1 4 2 2 3
40.000 0 0 1 0 0 0 1 0 1 0 0 0 2 1 0 2 1 1 1 1
41.000 1 2 1 0 0 0 0 0 1 0 2 2 0 1 0 1 1 0 3 1
42.000 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 1
43.000 1 2 0 0 1 0 3 0 2 0 1 2 1 1 1 2 1 1 1 1
44.000 2 4 2 2 1 2 2 2 2 2 1 2 1 1 0 2 4 3 2 3
45.000 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 1 1
46.000 1 2 1 0 0 0 1 0 0 4 1 1 0 0 2 0 0 1 0 1
#Reported_Model_Average 0.976 1.098 0.829 0.902 0.878 0.756 0.854 0.732 0.805 0.927 0.756 0.854 0.878 0.707 0.610 1.049 1.122 1.000 1.000 0.854
#Overall_Average_Reported 0.879
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 768:A 15 ASP 2HB :A 30 HIS 1HB : -0.944: 0
: 768:A 15 ASP 2HB :A 30 HIS CB : -0.610: 0
: 768:A 35 ASN O :A 30 HIS HA : -0.523: 0
: 768:A 43 ASP HA :A 7 LYS 1HB : -0.696: 0
: 768:A 7 LYS 2HB :A 7 LYS 1HE : -0.412: 0
: 768:A 5 ALA 3HB :A 46 GLN 1HB : -0.634: 0
: 768:A 39 ILE 1HD1 :A 44 VAL 2HG2 : -0.624: 0
: 768:A 44 VAL 1HG2 :A 27 VAL 1HG2 : -0.616: 0
: 768:A 27 VAL O :A 38 GLN HA : -0.550: 0
: 768:A 20 ILE 1HG1 :A 27 VAL 2HG2 : -0.546: 0
: 768:A 16 GLY H :A 14 THR HB : -0.515: 0
: 768:A 29 TYR O :A 36 ALA HA : -0.484: 0
: 768:A 29 TYR HD2 :A 14 THR 2HG2 : -0.443: 0
: 768:A 27 VAL 3HG1 :A 20 ILE 1HG1 : -0.411: 0
: 768:A 39 ILE 3HG2 :A 29 TYR CE1 : -0.400: 0
: 768:A 26 LEU HG :A 24 THR 3HG2 : -0.557: 0
: 768:A 24 THR CG2 :A 26 LEU HG : -0.503: 0
: 768:A 49 GLU H :A 48 ILE 1HG1 : -0.544: 0
: 768:A 49 GLU N :A 48 ILE 1HG1 : -0.459: 0
: 768:A 50 ARG 2HG :A 50 ARG 1HH1 : -0.447: 0
: 768:A 48 ILE O :A 50 ARG 2HG : -0.429: 0
: 768:A 33 GLN OE1 :A 31 ASP 2HB : -0.518: 0
: 768:A 47 ILE 1HD1 :A 4 MET 2HG : -0.505: 0
: 768:A 41 ARG 1HG :A 25 GLY O : -0.439: 0
: 768:A 13 LEU N :A 13 LEU 2HD2 : -0.413: 0
: 768:A 18 PRO 2HD :A 17 LYS N : -0.403: 0
#sum2 ::33.85 clashscore : 33.85 clashscore B<40
#summary::768 atoms:768 atoms B<40:87334 potential dots:5458.0 A^2:26 bumps:26 bumps B<40:112.3 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 768:A 5 ALA 3HB :A 46 GLN 2HG : -0.788: 0
: 768:A 5 ALA 3HB :A 46 GLN CG : -0.451: 0
: 768:A 39 ILE 1HD1 :A 44 VAL 2HG2 : -0.704: 0
: 768:A 44 VAL 3HG2 :A 41 ARG HA : -0.616: 0
: 768:A 29 TYR HE1 :A 39 ILE 3HG2 : -0.565: 0
: 768:A 39 ILE 3HG2 :A 29 TYR CE1 : -0.541: 0
: 768:A 20 ILE 1HG1 :A 27 VAL 2HG2 : -0.496: 0
: 768:A 37 MET 1HB :A 29 TYR CZ : -0.465: 0
: 768:A 41 ARG HA :A 44 VAL CG2 : -0.455: 0
: 768:A 19 GLU 2HB :A 28 SER 2HB : -0.436: 0
: 768:A 44 VAL 1HG2 :A 27 VAL 1HG2 : -0.428: 0
: 768:A 37 MET O :A 28 SER HA : -0.427: 0
: 768:A 27 VAL O :A 38 GLN HA : -0.404: 0
: 768:A 50 ARG 1HD :A 50 ARG O : -0.660: 0
: 768:A 50 ARG H :A 50 ARG 2HG : -0.429: 0
: 768:A 17 LYS H :A 18 PRO 2HD : -0.659: 0
: 768:A 18 PRO 2HD :A 17 LYS N : -0.565: 0
: 768:A 18 PRO 1HG :A 47 ILE CD1 : -0.445: 0
: 768:A 48 ILE HB :A 47 ILE O : -0.409: 0
: 768:A 35 ASN O :A 30 HIS HA : -0.652: 0
: 768:A 30 HIS NE2 :A 34 GLY 1HA : -0.464: 0
: 768:A 31 ASP 2HB :A 33 GLN H : -0.586: 0
: 768:A 43 ASP OD1 :A 7 LYS 2HB : -0.569: 0
: 768:A 7 LYS 3HZ :A 7 LYS 2HB : -0.468: 0
: 768:A 6 THR HB :A 43 ASP OD2 : -0.429: 0
: 768:A 26 LEU 3HD1 :A 24 THR HB : -0.474: 0
#sum2 ::33.85 clashscore : 33.85 clashscore B<40
#summary::768 atoms:768 atoms B<40:87493 potential dots:5468.0 A^2:26 bumps:26 bumps B<40:129.4 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 768:A 46 GLN 2HB :A 5 ALA 3HB : -0.850: 0
: 768:A 30 HIS 1HB :A 15 ASP 2HB : -0.670: 0
: 768:A 35 ASN O :A 30 HIS HA : -0.435: 0
: 768:A 3 VAL 2HG2 :A 2 TYR O : -0.632: 0
: 768:A 44 VAL 2HG2 :A 39 ILE 1HD1 : -0.614: 0
: 768:A 29 TYR CE1 :A 39 ILE 3HG2 : -0.479: 0
: 768:A 29 TYR O :A 36 ALA HA : -0.474: 0
: 768:A 29 TYR HD2 :A 14 THR 2HG2 : -0.446: 0
: 768:A 41 ARG HA :A 44 VAL 3HG2 : -0.441: 0
: 768:A 3 VAL HA :A 14 THR OG1 : -0.401: 0
: 768:A 6 THR OG1 :A 10 ARG 1HG : -0.546: 0
: 768:A 10 ARG 1HD :A 8 ASP OD1 : -0.406: 0
: 768:A 27 VAL 2HG2 :A 20 ILE 1HG1 : -0.541: 0
: 768:A 27 VAL O :A 38 GLN HA : -0.427: 0
: 768:A 27 VAL HA :A 20 ILE HA : -0.417: 0
: 768:A 32 GLN 2HB :A 13 LEU 2HD1 : -0.537: 0
: 768:A 40 ASN ND2 :A 42 ASP 2HB : -0.481: 0
: 768:A 26 LEU HG :A 24 THR 3HG2 : -0.424: 0
: 768:A 33 GLN H :A 31 ASP 2HB : -0.420: 0
#sum2 ::24.74 clashscore : 24.74 clashscore B<40
#summary::768 atoms:768 atoms B<40:87258 potential dots:5454.0 A^2:19 bumps:19 bumps B<40:146.1 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 768:A 31 ASP 1HB :A 35 ASN 1HB : -0.914: 0
: 768:A 35 ASN O :A 30 HIS HA : -0.477: 0
: 768:A 30 HIS 1HB :A 16 GLY 2HA : -0.472: 0
: 768:A 31 ASP 2HB :A 33 GLN H : -0.454: 0
: 768:A 36 ALA HA :A 30 HIS HD2 : -0.417: 0
: 768:A 31 ASP 1HB :A 35 ASN CB : -0.405: 0
: 768:A 44 VAL HB :A 39 ILE 1HD1 : -0.806: 0
: 768:A 2 TYR HA :A 49 GLU 2HG : -0.779: 0
: 768:A 27 VAL CG1 :A 18 PRO 2HB : -0.544: 0
: 768:A 17 LYS 1HG :A 18 PRO 1HD : -0.543: 0
: 768:A 2 TYR CA :A 49 GLU 2HG : -0.541: 0
: 768:A 18 PRO 1HG :A 47 ILE 1HG2 : -0.492: 0
: 768:A 18 PRO 2HD :A 17 LYS HA : -0.483: 0
: 768:A 17 LYS 2HE :A 17 LYS 2HB : -0.479: 0
: 768:A 14 THR O :A 49 GLU 1HG : -0.472: 0
: 768:A 44 VAL 1HG1 :A 27 VAL 1HG2 : -0.461: 0
: 768:A 2 TYR HA :A 49 GLU CG : -0.451: 0
: 768:A 18 PRO 2HB :A 27 VAL 1HG1 : -0.441: 0
: 768:A 49 GLU 2HB :A 2 TYR HD1 : -0.439: 0
: 768:A 17 LYS HA :A 14 THR HB : -0.436: 0
: 768:A 49 GLU OE2 :A 17 LYS 1HG : -0.429: 0
: 768:A 17 LYS 2HG :A 49 GLU 1HB : -0.425: 0
: 768:A 17 LYS 1HD :A 17 LYS C : -0.410: 0
: 768:A 39 ILE CG1 :A 27 VAL HB : -0.403: 0
: 768:A 19 GLU 2HB :A 28 SER OG : -0.492: 0
#sum2 ::32.55 clashscore : 32.55 clashscore B<40
#summary::768 atoms:768 atoms B<40:87281 potential dots:5455.0 A^2:25 bumps:25 bumps B<40:163.5 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 768:A 31 ASP 1HB :A 35 ASN 1HB : -0.706: 0
: 768:A 15 ASP 2HB :A 30 HIS CB : -0.457: 0
: 768:A 15 ASP 2HB :A 30 HIS 1HB : -0.450: 0
: 768:A 35 ASN O :A 30 HIS HA : -0.449: 0
: 768:A 30 HIS O :A 14 THR HA : -0.414: 0
: 768:A 26 LEU HG :A 24 THR 3HG2 : -0.672: 0
: 768:A 24 THR CG2 :A 26 LEU HG : -0.617: 0
: 768:A 20 ILE 1HG1 :A 27 VAL 2HG2 : -0.573: 0
: 768:A 26 LEU 2HB :A 38 GLN 2HB : -0.551: 0
: 768:A 27 VAL O :A 38 GLN HA : -0.503: 0
: 768:A 47 ILE 2HG2 :A 48 ILE 3HG2 : -0.630: 0
: 768:A 28 SER 2HB :A 19 GLU 1HB : -0.583: 0
: 768:A 39 ILE 3HG2 :A 29 TYR CE1 : -0.558: 0
: 768:A 39 ILE 1HD1 :A 44 VAL 2HG2 : -0.552: 0
: 768:A 29 TYR HE1 :A 39 ILE 3HG2 : -0.497: 0
: 768:A 37 MET O :A 28 SER HA : -0.473: 0
: 768:A 37 MET 1HB :A 29 TYR CZ : -0.405: 0
: 768:A 43 ASP HA :A 7 LYS 1HB : -0.537: 0
: 768:A 50 ARG 2HD :A 50 ARG HA : -0.455: 0
: 768:A 25 GLY 1HA :A 21 ASP O : -0.433: 0
: 768:A 17 LYS 2HB :A 17 LYS NZ : -0.410: 0
#sum2 ::27.34 clashscore : 27.34 clashscore B<40
#summary::768 atoms:768 atoms B<40:87348 potential dots:5459.0 A^2:21 bumps:21 bumps B<40:144.5 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 768:A 27 VAL 2HG2 :A 20 ILE 1HG1 : -0.667: 0
: 768:A 44 VAL 2HG2 :A 39 ILE 1HD1 : -0.639: 0
: 768:A 44 VAL 1HG2 :A 27 VAL 1HG2 : -0.612: 0
: 768:A 38 GLN 2HB :A 26 LEU 2HB : -0.565: 0
: 768:A 37 MET O :A 28 SER HA : -0.531: 0
: 768:A 27 VAL O :A 38 GLN HA : -0.467: 0
: 768:A 38 GLN 1HG :A 28 SER OG : -0.436: 0
: 768:A 28 SER 2HB :A 19 GLU 2HB : -0.434: 0
: 768:A 24 THR 3HG2 :A 26 LEU HG : -0.409: 0
: 768:A 13 LEU 2HD2 :A 13 LEU H : -0.549: 0
: 768:A 13 LEU 2HD2 :A 13 LEU N : -0.412: 0
: 768:A 29 TYR HA :A 17 LYS O : -0.543: 0
: 768:A 29 TYR CD2 :A 14 THR 2HG2 : -0.477: 0
: 768:A 2 TYR 1HB :A 14 THR O : -0.430: 0
: 768:A 14 THR 2HG2 :A 29 TYR HD2 : -0.404: 0
: 768:A 31 ASP 1HB :A 35 ASN 1HB : -0.458: 0
#sum2 ::20.83 clashscore : 20.83 clashscore B<40
#summary::768 atoms:768 atoms B<40:87152 potential dots:5447.0 A^2:16 bumps:16 bumps B<40:165.5 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 768:A 46 GLN 2HB :A 5 ALA 3HB : -0.805: 0
: 768:A 26 LEU HG :A 24 THR 3HG2 : -0.715: 0
: 768:A 24 THR CG2 :A 26 LEU HG : -0.536: 0
: 768:A 21 ASP OD1 :A 24 THR 2HG2 : -0.482: 0
: 768:A 44 VAL 3HG1 :A 39 ILE 1HD1 : -0.639: 0
: 768:A 43 ASP 1HB :A 39 ILE 2HD1 : -0.546: 0
: 768:A 39 ILE 1HD1 :A 44 VAL CG1 : -0.533: 0
: 768:A 40 ASN 1HB :A 43 ASP OD2 : -0.426: 0
: 768:A 43 ASP HA :A 7 LYS 1HE : -0.425: 0
: 768:A 14 THR 1HG2 :A 29 TYR 1HB : -0.410: 0
: 768:A 39 ILE 3HG2 :A 29 TYR CE1 : -0.402: 0
: 768:A 31 ASP 1HB :A 35 ASN 1HB : -0.628: 0
: 768:A 31 ASP 2HB :A 33 GLN H : -0.464: 0
: 768:A 16 GLY O :A 17 LYS 1HB : -0.619: 0
: 768:A 10 ARG 1HG :A 8 ASP 1HB : -0.579: 0
: 768:A 47 ILE 1HG1 :A 4 MET 1HG : -0.548: 0
: 768:A 49 GLU 1HG :A 3 VAL H : -0.520: 0
: 768:A 49 GLU 2HB :A 2 TYR HD1 : -0.452: 0
: 768:A 18 PRO 1HB :A 27 VAL CG1 : -0.447: 0
: 768:A 18 PRO 2HD :A 49 GLU OE1 : -0.406: 0
: 768:A 37 MET O :A 28 SER HA : -0.445: 0
: 768:A 50 ARG 1HH1 :A 50 ARG 2HD : -0.425: 0
#sum2 ::28.65 clashscore : 28.65 clashscore B<40
#summary::768 atoms:768 atoms B<40:87247 potential dots:5453.0 A^2:22 bumps:22 bumps B<40:119.9 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 768:A 31 ASP 1HB :A 35 ASN H : -0.816: 0
: 768:A 30 HIS 1HB :A 15 ASP 2HB : -0.477: 0
: 768:A 15 ASP 2HB :A 30 HIS CB : -0.455: 0
: 768:A 35 ASN O :A 30 HIS HA : -0.428: 0
: 768:A 44 VAL HB :A 39 ILE 1HD1 : -0.676: 0
: 768:A 47 ILE 1HD1 :A 44 VAL 1HG2 : -0.540: 0
: 768:A 27 VAL HB :A 39 ILE CG1 : -0.534: 0
: 768:A 27 VAL O :A 38 GLN HA : -0.529: 0
: 768:A 38 GLN 2HB :A 26 LEU 2HB : -0.496: 0
: 768:A 24 THR 2HG2 :A 21 ASP 2HB : -0.483: 0
: 768:A 29 TYR CD2 :A 14 THR 2HG2 : -0.480: 0
: 768:A 29 TYR HE1 :A 39 ILE 3HG2 : -0.461: 0
: 768:A 26 LEU H :A 24 THR 3HG2 : -0.408: 0
: 768:A 27 VAL HB :A 39 ILE 1HG1 : -0.408: 0
: 768:A 49 GLU O :A 50 ARG 2HG : -0.605: 0
: 768:A 8 ASP 1HB :A 10 ARG 1HG : -0.565: 0
: 768:A 16 GLY 1HA :A 2 TYR 2HB : -0.504: 0
: 768:A 28 SER 2HB :A 19 GLU 2HB : -0.406: 0
: 768:A 11 MET 2HB :A 3 VAL CG2 : -0.402: 0
#sum2 ::24.74 clashscore : 24.74 clashscore B<40
#summary::768 atoms:768 atoms B<40:87493 potential dots:5468.0 A^2:19 bumps:19 bumps B<40:125.6 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 768:A 30 HIS 1HB :A 15 ASP CB : -0.765: 0
: 768:A 30 HIS 1HB :A 15 ASP 2HB : -0.754: 0
: 768:A 35 ASN O :A 30 HIS HA : -0.567: 0
: 768:A 33 GLN 1HB :A 35 ASN ND2 : -0.445: 0
: 768:A 33 GLN H :A 31 ASP 2HB : -0.434: 0
: 768:A 6 THR OG1 :A 10 ARG 2HG : -0.644: 0
: 768:A 44 VAL 2HG2 :A 39 ILE 1HD1 : -0.594: 0
: 768:A 44 VAL 1HG2 :A 27 VAL 1HG2 : -0.547: 0
: 768:A 29 TYR CZ :A 37 MET 2HG : -0.535: 0
: 768:A 29 TYR CD2 :A 14 THR 2HG2 : -0.515: 0
: 768:A 27 VAL 2HG2 :A 20 ILE 1HG1 : -0.497: 0
: 768:A 29 TYR HE1 :A 39 ILE 3HG2 : -0.495: 0
: 768:A 27 VAL 3HG2 :A 41 ARG HA : -0.406: 0
: 768:A 27 VAL HA :A 20 ILE HA : -0.405: 0
: 768:A 7 LYS 1HE :A 43 ASP HA : -0.438: 0
: 768:A 40 ASN 2HB :A 43 ASP 1HB : -0.432: 0
: 768:A 17 LYS 1HB :A 16 GLY O : -0.418: 0
: 768:A 13 LEU N :A 13 LEU 2HD2 : -0.409: 0
#sum2 ::23.44 clashscore : 23.44 clashscore B<40
#summary::768 atoms:768 atoms B<40:87388 potential dots:5462.0 A^2:18 bumps:18 bumps B<40:154.1 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 768:A 31 ASP 1HB :A 35 ASN 1HB : -0.837: 0
: 768:A 30 HIS O :A 14 THR HA : -0.485: 0
: 768:A 31 ASP 1HB :A 35 ASN CB : -0.436: 0
: 768:A 35 ASN O :A 30 HIS HA : -0.415: 0
: 768:A 44 VAL HB :A 39 ILE 1HD1 : -0.682: 0
: 768:A 39 ILE 3HG2 :A 29 TYR CE1 : -0.649: 0
: 768:A 27 VAL HB :A 39 ILE 2HG1 : -0.580: 0
: 768:A 39 ILE CG1 :A 27 VAL HB : -0.543: 0
: 768:A 27 VAL 3HG1 :A 20 ILE 1HG1 : -0.477: 0
: 768:A 44 VAL HB :A 39 ILE CD1 : -0.465: 0
: 768:A 27 VAL 2HG2 :A 20 ILE 3HG2 : -0.452: 0
: 768:A 29 TYR H :A 29 TYR HD1 : -0.411: 0
: 768:A 4 MET 2HB :A 12 ILE HB : -0.604: 0
: 768:A 28 SER 1HB :A 19 GLU 2HB : -0.593: 0
: 768:A 37 MET O :A 28 SER HA : -0.560: 0
: 768:A 46 GLN HA :A 46 GLN 2HE2 : -0.572: 0
: 768:A 46 GLN 2HE2 :A 46 GLN CA : -0.409: 0
: 768:A 26 LEU HG :A 24 THR 3HG2 : -0.566: 0
: 768:A 26 LEU HG :A 24 THR CG2 : -0.408: 0
: 768:A 3 VAL HB :A 48 ILE 1HD1 : -0.550: 0
: 768:A 3 VAL 3HG2 :A 2 TYR CD2 : -0.531: 0
: 768:A 48 ILE N :A 47 ILE 2HG2 : -0.404: 0
: 768:A 3 VAL H :A 2 TYR H : -0.402: 0
: 768:A 50 ARG 1HD :A 50 ARG HA : -0.421: 0
#sum2 ::31.25 clashscore : 31.25 clashscore B<40
#summary::768 atoms:768 atoms B<40:87326 potential dots:5458.0 A^2:24 bumps:24 bumps B<40:128.1 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 768:A 30 HIS 1HB :A 15 ASP 2HB : -0.977: 0
: 768:A 46 GLN 1HB :A 5 ALA 3HB : -0.836: 0
: 768:A 5 ALA HA :A 10 ARG O : -0.438: 0
: 768:A 26 LEU HG :A 24 THR 3HG2 : -0.785: 0
: 768:A 38 GLN 2HB :A 26 LEU 2HB : -0.661: 0
: 768:A 24 THR CG2 :A 26 LEU HG : -0.548: 0
: 768:A 17 LYS 1HB :A 16 GLY O : -0.626: 0
: 768:A 16 GLY O :A 17 LYS CB : -0.434: 0
: 768:A 28 SER 2HB :A 19 GLU 1HB : -0.613: 0
: 768:A 37 MET O :A 28 SER HA : -0.435: 0
: 768:A 44 VAL 2HG2 :A 39 ILE 1HD1 : -0.515: 0
: 768:A 29 TYR CE1 :A 39 ILE 3HG2 : -0.443: 0
: 768:A 27 VAL HB :A 39 ILE CG1 : -0.429: 0
: 768:A 2 TYR 1HB :A 14 THR O : -0.511: 0
: 768:A 13 LEU 2HD2 :A 13 LEU H : -0.503: 0
: 768:A 3 VAL HB :A 11 MET SD : -0.500: 0
: 768:A 43 ASP OD1 :A 7 LYS 2HB : -0.463: 0
: 768:A 49 GLU C :A 50 ARG 2HG : -0.447: 0
: 768:A 41 ARG 1HH1 :A 41 ARG 1HD : -0.402: 0
#sum2 ::24.74 clashscore : 24.74 clashscore B<40
#summary::768 atoms:768 atoms B<40:87277 potential dots:5455.0 A^2:19 bumps:19 bumps B<40:120.8 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 768:A 15 ASP 2HB :A 30 HIS 1HB : -1.050: 0
: 768:A 15 ASP 2HB :A 30 HIS CB : -0.687: 0
: 768:A 7 LYS 2HE :A 43 ASP HA : -0.877: 0
: 768:A 6 THR 2HG2 :A 43 ASP O : -0.448: 0
: 768:A 7 LYS C :A 9 GLY H : -0.428: 0
: 768:A 5 ALA 3HB :A 46 GLN 1HB : -0.780: 0
: 768:A 13 LEU 3HD1 :A 3 VAL 3HG2 : -0.659: 0
: 768:A 3 VAL 2HG1 :A 2 TYR O : -0.426: 0
: 768:A 2 TYR CB :A 16 GLY 2HA : -0.407: 0
: 768:A 37 MET O :A 28 SER HA : -0.622: 0
: 768:A 37 MET 1HB :A 29 TYR CE1 : -0.450: 0
: 768:A 38 GLN 1HG :A 28 SER OG : -0.427: 0
: 768:A 44 VAL HB :A 39 ILE 1HD1 : -0.614: 0
: 768:A 20 ILE 1HG1 :A 27 VAL 2HG2 : -0.552: 0
: 768:A 39 ILE CG1 :A 27 VAL HB : -0.546: 0
: 768:A 27 VAL HB :A 39 ILE 2HG1 : -0.540: 0
: 768:A 41 ARG O :A 44 VAL 2HG1 : -0.522: 0
: 768:A 41 ARG HA :A 27 VAL 3HG2 : -0.471: 0
: 768:A 20 ILE HA :A 26 LEU O : -0.412: 0
: 768:A 35 ASN H :A 31 ASP 1HB : -0.531: 0
: 768:A 50 ARG H :A 50 ARG 2HG : -0.416: 0
: 768:A 17 LYS N :A 18 PRO 2HD : -0.408: 0
#sum2 ::28.65 clashscore : 28.65 clashscore B<40
#summary::768 atoms:768 atoms B<40:87328 potential dots:5458.0 A^2:22 bumps:22 bumps B<40:94.52 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 768:A 31 ASP 1HB :A 35 ASN 1HB : -0.768: 0
: 768:A 35 ASN 1HB :A 31 ASP CB : -0.469: 0
: 768:A 26 LEU HG :A 24 THR 3HG2 : -0.698: 0
: 768:A 28 SER 2HB :A 19 GLU 2HB : -0.506: 0
: 768:A 38 GLN 2HG :A 28 SER HA : -0.501: 0
: 768:A 27 VAL CG1 :A 18 PRO 1HB : -0.470: 0
: 768:A 38 GLN 2HB :A 26 LEU 2HB : -0.456: 0
: 768:A 26 LEU HG :A 24 THR CG2 : -0.437: 0
: 768:A 27 VAL O :A 38 GLN HA : -0.418: 0
: 768:A 44 VAL 2HG2 :A 39 ILE 1HD1 : -0.629: 0
: 768:A 29 TYR CE1 :A 39 ILE 3HG2 : -0.579: 0
: 768:A 39 ILE 3HG2 :A 29 TYR HE1 : -0.405: 0
: 768:A 8 ASP 1HB :A 10 ARG 1HD : -0.586: 0
: 768:A 3 VAL 3HG2 :A 2 TYR CD1 : -0.562: 0
: 768:A 3 VAL HB :A 2 TYR O : -0.417: 0
: 768:A 3 VAL 3HG2 :A 2 TYR HD1 : -0.413: 0
: 768:A 43 ASP OD1 :A 40 ASN 2HB : -0.531: 0
: 768:A 40 ASN ND2 :A 42 ASP 2HB : -0.492: 0
: 768:A 12 ILE 2HD1 :A 4 MET 2HE : -0.440: 0
: 768:A 5 ALA O :A 45 SER 1HB : -0.412: 0
: 768:A 25 GLY 1HA :A 21 ASP O : -0.404: 0
#sum2 ::27.34 clashscore : 27.34 clashscore B<40
#summary::768 atoms:768 atoms B<40:87309 potential dots:5457.0 A^2:21 bumps:21 bumps B<40:131.1 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 768:A 44 VAL HB :A 39 ILE 1HD1 : -0.706: 0
: 768:A 40 ASN HA :A 26 LEU HG : -0.630: 0
: 768:A 38 GLN 2HB :A 26 LEU 2HB : -0.552: 0
: 768:A 27 VAL O :A 38 GLN HA : -0.499: 0
: 768:A 27 VAL 2HG2 :A 20 ILE 1HG1 : -0.481: 0
: 768:A 26 LEU 1HB :A 38 GLN 2HE2 : -0.418: 0
: 768:A 29 TYR CD2 :A 14 THR 2HG2 : -0.586: 0
: 768:A 31 ASP 1HB :A 35 ASN 1HB : -0.543: 0
: 768:A 31 ASP 2HB :A 33 GLN 2HB : -0.505: 0
: 768:A 25 GLY O :A 41 ARG 1HB : -0.498: 0
: 768:A 3 VAL 2HG1 :A 2 TYR O : -0.496: 0
: 768:A 30 HIS 1HB :A 15 ASP 2HB : -0.493: 0
: 768:A 28 SER 2HB :A 19 GLU 2HB : -0.493: 0
: 768:A 6 THR HB :A 43 ASP O : -0.455: 0
: 768:A 17 LYS N :A 17 LYS 1HD : -0.448: 0
: 768:A 7 LYS HA :A 45 SER 2HB : -0.405: 0
#sum2 ::20.83 clashscore : 20.83 clashscore B<40
#summary::768 atoms:768 atoms B<40:87387 potential dots:5462.0 A^2:16 bumps:16 bumps B<40:130.1 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 768:A 26 LEU HG :A 24 THR 3HG2 : -0.728: 0
: 768:A 24 THR CG2 :A 26 LEU HG : -0.650: 0
: 768:A 46 GLN 1HB :A 5 ALA 3HB : -0.720: 0
: 768:A 49 GLU OE1 :A 46 GLN 2HB : -0.587: 0
: 768:A 35 ASN O :A 30 HIS HA : -0.580: 0
: 768:A 35 ASN 1HB :A 33 GLN 2HB : -0.549: 0
: 768:A 30 HIS O :A 14 THR HA : -0.507: 0
: 768:A 27 VAL 2HG2 :A 20 ILE 1HG1 : -0.567: 0
: 768:A 27 VAL HB :A 39 ILE 3HG2 : -0.447: 0
: 768:A 27 VAL HB :A 39 ILE CG2 : -0.429: 0
: 768:A 6 THR HB :A 43 ASP O : -0.517: 0
: 768:A 48 ILE 2HG2 :A 50 ARG H : -0.495: 0
: 768:A 37 MET O :A 28 SER HA : -0.493: 0
: 768:A 7 LYS NZ :A 7 LYS 2HB : -0.451: 0
#sum2 ::18.23 clashscore : 18.23 clashscore B<40
#summary::768 atoms:768 atoms B<40:87456 potential dots:5466.0 A^2:14 bumps:14 bumps B<40:141.2 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 768:A 43 ASP 1HB :A 40 ASN 2HB : -1.003: 0
: 768:A 40 ASN 2HB :A 43 ASP CB : -0.525: 0
: 768:A 31 ASP 1HB :A 35 ASN 1HB : -0.648: 0
: 768:A 35 ASN O :A 30 HIS HA : -0.615: 0
: 768:A 31 ASP 2HB :A 33 GLN H : -0.531: 0
: 768:A 39 ILE 1HD1 :A 44 VAL 2HG2 : -0.626: 0
: 768:A 41 ARG HA :A 27 VAL 3HG2 : -0.617: 0
: 768:A 27 VAL O :A 38 GLN HA : -0.493: 0
: 768:A 44 VAL 1HG2 :A 27 VAL 1HG2 : -0.491: 0
: 768:A 26 LEU HG :A 24 THR 3HG2 : -0.477: 0
: 768:A 38 GLN NE2 :A 26 LEU 2HD1 : -0.449: 0
: 768:A 26 LEU 2HD1 :A 38 GLN 2HE2 : -0.416: 0
: 768:A 2 TYR 1HB :A 14 THR O : -0.605: 0
: 768:A 29 TYR HD2 :A 14 THR 2HG2 : -0.521: 0
: 768:A 29 TYR CD2 :A 14 THR 2HG2 : -0.403: 0
: 768:A 7 LYS 2HB :A 7 LYS NZ : -0.545: 0
: 768:A 7 LYS 3HZ :A 7 LYS 2HB : -0.483: 0
: 768:A 7 LYS NZ :A 7 LYS CB : -0.407: 0
: 768:A 11 MET SD :A 5 ALA 2HB : -0.474: 0
: 768:A 10 ARG 1HG :A 8 ASP 1HB : -0.441: 0
: 768:A 5 ALA HA :A 10 ARG O : -0.434: 0
: 768:A 28 SER 2HB :A 19 GLU 1HB : -0.403: 0
#sum2 ::28.65 clashscore : 28.65 clashscore B<40
#summary::768 atoms:768 atoms B<40:87468 potential dots:5467.0 A^2:22 bumps:22 bumps B<40:123.8 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 768:A 44 VAL HB :A 39 ILE 1HD1 : -0.908: 0
: 768:A 39 ILE 3HG2 :A 29 TYR CE1 : -0.660: 0
: 768:A 41 ARG O :A 44 VAL 2HG1 : -0.556: 0
: 768:A 44 VAL 3HG2 :A 4 MET SD : -0.498: 0
: 768:A 29 TYR CE2 :A 12 ILE 1HG2 : -0.458: 0
: 768:A 27 VAL HB :A 39 ILE 2HG1 : -0.413: 0
: 768:A 44 VAL HB :A 39 ILE CD1 : -0.408: 0
: 768:A 12 ILE 1HG2 :A 29 TYR HE2 : -0.401: 0
: 768:A 31 ASP 1HB :A 35 ASN 1HB : -0.733: 0
: 768:A 19 GLU 2HB :A 28 SER 2HB : -0.568: 0
: 768:A 31 ASP 2HB :A 33 GLN H : -0.560: 0
: 768:A 37 MET O :A 28 SER HA : -0.439: 0
: 768:A 35 ASN H :A 31 ASP 1HB : -0.436: 0
: 768:A 31 ASP 1HB :A 35 ASN CB : -0.429: 0
: 768:A 37 MET 1HE :A 31 ASP OD2 : -0.415: 0
: 768:A 30 HIS HA :A 35 ASN O : -0.401: 0
: 768:A 16 GLY H :A 14 THR HB : -0.642: 0
: 768:A 2 TYR 1HB :A 14 THR O : -0.600: 0
: 768:A 47 ILE O :A 48 ILE 2HG2 : -0.573: 0
: 768:A 47 ILE H :A 47 ILE 2HD1 : -0.494: 0
: 768:A 47 ILE 2HD1 :A 47 ILE N : -0.450: 0
: 768:A 26 LEU HG :A 24 THR 3HG2 : -0.566: 0
: 768:A 24 THR CG2 :A 26 LEU HG : -0.431: 0
: 768:A 26 LEU 1HB :A 38 GLN 2HE2 : -0.403: 0
: 768:A 43 ASP 1HB :A 40 ASN 2HB : -0.435: 0
: 768:A 45 SER 1HB :A 5 ALA O : -0.415: 0
: 768:A 42 ASP O :A 7 LYS 1HE : -0.413: 0
#sum2 ::35.16 clashscore : 35.16 clashscore B<40
#summary::768 atoms:768 atoms B<40:87563 potential dots:5473.0 A^2:27 bumps:27 bumps B<40:108.3 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 768:A 15 ASP 2HB :A 30 HIS 1HB : -0.953: 0
: 768:A 31 ASP 1HB :A 35 ASN 1HB : -0.739: 0
: 768:A 31 ASP 2HB :A 33 GLN H : -0.511: 0
: 768:A 35 ASN O :A 30 HIS HA : -0.486: 0
: 768:A 5 ALA 3HB :A 46 GLN 1HB : -0.758: 0
: 768:A 27 VAL 3HG1 :A 20 ILE 1HG1 : -0.628: 0
: 768:A 39 ILE 1HD1 :A 44 VAL 2HG2 : -0.628: 0
: 768:A 39 ILE 3HG2 :A 29 TYR CE1 : -0.568: 0
: 768:A 44 VAL 1HG2 :A 27 VAL 1HG2 : -0.564: 0
: 768:A 27 VAL 2HG2 :A 20 ILE 3HG2 : -0.495: 0
: 768:A 29 TYR HD2 :A 14 THR 2HG2 : -0.440: 0
: 768:A 44 VAL CG2 :A 27 VAL 1HG2 : -0.435: 0
: 768:A 27 VAL O :A 38 GLN HA : -0.415: 0
: 768:A 16 GLY O :A 17 LYS 1HB : -0.621: 0
: 768:A 16 GLY 2HA :A 2 TYR CD1 : -0.561: 0
: 768:A 16 GLY 2HA :A 2 TYR CG : -0.512: 0
: 768:A 40 ASN 2HB :A 43 ASP OD1 : -0.597: 0
: 768:A 21 ASP OD1 :A 24 THR 2HG2 : -0.595: 0
: 768:A 23 ASP 2HB :A 21 ASP OD1 : -0.481: 0
: 768:A 26 LEU HG :A 24 THR 3HG2 : -0.411: 0
: 768:A 24 THR 3HG2 :A 26 LEU H : -0.400: 0
: 768:A 28 SER 2HB :A 19 GLU 1HB : -0.568: 0
: 768:A 32 GLN HA :A 32 GLN OE1 : -0.540: 0
: 768:A 47 ILE CG2 :A 4 MET 1HG : -0.422: 0
#sum2 ::31.25 clashscore : 31.25 clashscore B<40
#summary::768 atoms:768 atoms B<40:87362 potential dots:5460.0 A^2:24 bumps:24 bumps B<40:58.85 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 768:A 16 GLY 2HA :A 2 TYR HD2 : -0.773: 0
: 768:A 16 GLY CA :A 2 TYR HD2 : -0.607: 0
: 768:A 16 GLY 2HA :A 2 TYR CD2 : -0.595: 0
: 768:A 7 LYS 1HB :A 45 SER 2HB : -0.673: 0
: 768:A 22 ASP HA :A 41 ARG NH2 : -0.659: 0
: 768:A 44 VAL 1HG2 :A 27 VAL 1HG2 : -0.601: 0
: 768:A 39 ILE 1HD1 :A 44 VAL 2HG2 : -0.544: 0
: 768:A 41 ARG HA :A 27 VAL 3HG2 : -0.513: 0
: 768:A 27 VAL O :A 38 GLN HA : -0.507: 0
: 768:A 29 TYR HD1 :A 29 TYR H : -0.476: 0
: 768:A 41 ARG HA :A 27 VAL CG2 : -0.433: 0
: 768:A 39 ILE 3HG2 :A 29 TYR CE1 : -0.430: 0
: 768:A 12 ILE 1HG2 :A 29 TYR HE2 : -0.420: 0
: 768:A 18 PRO 1HB :A 27 VAL CG1 : -0.415: 0
: 768:A 29 TYR HD2 :A 14 THR CG2 : -0.409: 0
: 768:A 40 ASN 2HB :A 43 ASP OD1 : -0.639: 0
: 768:A 31 ASP 2HB :A 33 GLN H : -0.575: 0
: 768:A 35 ASN H :A 31 ASP 1HB : -0.524: 0
: 768:A 35 ASN 1HB :A 31 ASP OD2 : -0.498: 0
: 768:A 10 ARG 1HG :A 8 ASP OD1 : -0.548: 0
: 768:A 8 ASP CG :A 10 ARG 1HG : -0.506: 0
: 768:A 10 ARG 1HG :A 8 ASP OD2 : -0.482: 0
: 768:A 37 MET O :A 28 SER HA : -0.476: 0
: 768:A 50 ARG 1HH1 :A 50 ARG 2HD : -0.416: 0
: 768:A 47 ILE CD1 :A 4 MET 2HG : -0.401: 0
#sum2 ::32.55 clashscore : 32.55 clashscore B<40
#summary::768 atoms:768 atoms B<40:87376 potential dots:5461.0 A^2:25 bumps:25 bumps B<40:136.9 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 768:A 46 GLN 1HB :A 5 ALA 3HB : -0.849: 0
: 768:A 39 ILE 1HD1 :A 43 ASP 2HB : -0.642: 0
: 768:A 6 THR 2HG2 :A 44 VAL HA : -0.604: 0
: 768:A 44 VAL 3HG1 :A 39 ILE CD1 : -0.571: 0
: 768:A 44 VAL 3HG1 :A 39 ILE 2HD1 : -0.476: 0
: 768:A 26 LEU HG :A 24 THR 3HG2 : -0.626: 0
: 768:A 27 VAL 2HG2 :A 20 ILE 1HG1 : -0.598: 0
: 768:A 24 THR CG2 :A 26 LEU HG : -0.542: 0
: 768:A 27 VAL O :A 38 GLN HA : -0.462: 0
: 768:A 38 GLN 1HG :A 26 LEU 2HB : -0.455: 0
: 768:A 45 SER 2HB :A 7 LYS 1HB : -0.565: 0
: 768:A 35 ASN O :A 30 HIS HA : -0.543: 0
: 768:A 30 HIS O :A 14 THR HA : -0.541: 0
: 768:A 33 GLN 1HB :A 35 ASN OD1 : -0.401: 0
: 768:A 29 TYR O :A 36 ALA HA : -0.516: 0
: 768:A 18 PRO 2HG :A 47 ILE 3HD1 : -0.507: 0
: 768:A 25 GLY O :A 41 ARG 2HG : -0.474: 0
: 768:A 42 ASP 1HB :A 40 ASN OD1 : -0.435: 0
#sum2 ::23.44 clashscore : 23.44 clashscore B<40
#summary::768 atoms:768 atoms B<40:87370 potential dots:5461.0 A^2:18 bumps:18 bumps B<40:111 score
Output from PDB validation software
Summary from PDB validation
May. 10, 03:41:33 2013
[ Text modified to reflect that this was run under PSVS - Aneerban Bhattacharya: Dec 2005 ]
The following checks were made on :
-----------------------------------------
CLOSE CONTACTS
==> Distances smaller than 2.2 Angstroms are considered as close contacts
for heavy atoms, 1.6 Angstroms for hydrogens.
Chain Atom Res Seq Chain Atom Res Seq Mol_ID Distance
-------------------------------------------------------------------------
A 2HB ASP 15 - A 1HB HIS 30 12 Dist = 1.24
A 2HB ASN 40 - A 1HB ASP 43 16 Dist = 1.37
A 2HB ASP 15 - A 1HB HIS 30 11 Dist = 1.38
A HD2 TYR 2 - A 2HA GLY 16 19 Dist = 1.39
A 1HB ASP 31 - A H ASN 35 8 Dist = 1.40
A 2HB ASP 15 - A 1HB HIS 30 18 Dist = 1.41
A 2HB ASP 15 - A 1HB HIS 30 1 Dist = 1.43
A 1HB ASP 31 - A 1HB ASN 35 4 Dist = 1.45
A 2HE LYS 7 - A HA ASP 43 12 Dist = 1.46
A 2HD1 ILE 39 - A HB VAL 44 17 Dist = 1.49
A 1HB ASP 31 - A 1HB ASN 35 10 Dist = 1.49
A 1HB ALA 5 - A 1HB GLN 46 11 Dist = 1.50
A 3HB ALA 5 - A 1HB GLN 46 20 Dist = 1.51
A 2HB ALA 5 - A 2HB GLN 46 3 Dist = 1.52
A 1HB ALA 5 - A 2HB GLN 46 7 Dist = 1.52
A HH TYR 29 - A 1HE MET 37 19 Dist = 1.54
A 1HG2 THR 24 - A HG LEU 26 11 Dist = 1.54
A HG SER 28 - A 1HG GLN 38 18 Dist = 1.54
A 1HD1 ILE 39 - A HB VAL 44 4 Dist = 1.56
A 1HB ASP 31 - A 1HB ASN 35 13 Dist = 1.56
A HA TYR 2 - A 2HG GLU 49 4 Dist = 1.57
A 2HB ALA 5 - A 2HG GLN 46 2 Dist = 1.57
A 1HB ALA 5 - A 1HB GLN 46 12 Dist = 1.57
A 1HZ LYS 7 - A OD2 ASP 42 6 Dist = 1.58
A 3HZ LYS 7 - A OD2 ASP 43 16 Dist = 1.59
A HB THR 14 - A H GLY 16 17 Dist = 1.59
A HG1 THR 6 - A OD2 ASP 8 19 Dist = 1.59
A OD1 ASP 21 - A HG1 THR 24 19 Dist = 1.60
A 2HB ASP 15 - A 1HB HIS 30 9 Dist = 1.60
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 0.004 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
------------------------------------------------------------------------
-0.030 THR A 24 19 CB - CG2 1.491 1.521
*** Covalent Angle Values:
The RMS deviation for covalent angles relative to the standard
dictionary is 0.7 degrees.
The following table contains a list of the covalent bond angles
greater than 6.0*RMSD.
Deviation Residue Chain Sequence Model AT1 - AT2 - AT3 Bond Dictionary
Name ID Number Angle Value
--------------------------------------------------------------------------------
-4.3 GLY A 16 4 N - CA - C 108.2 112.5
5.7 LYS A 17 4 N - CA - C 116.9 111.2
-4.8 ASP A 15 7 N - CA - C 106.4 111.2
-4.3 ILE A 47 10 N - CA - C 106.9 111.2
-5.1 ASP A 15 11 N - CA - C 106.1 111.2
-4.8 ASP A 15 18 N - CA - C 106.4 111.2
-4.3 ASP A 15 20 N - CA - C 106.9 111.2
TORSION ANGLES
The torsion angle distributions have been checked. The postscript file of the
conformation rings showing the torsion angle distributions will be sent in a
separate E-mail message.
CHIRALITY
The chirality has been checked. O1P, O2P, and hydrogen atoms which do not
follow the convention defined in the IUBMB (Liebecq, C. Compendium of
Biochemical Nomenclature and Related Documents, 2nd ed.; Portland Press:
London and Chapel Hill, 1992) and IUPAC nomenclature (J.L. Markley, A. Bax,
Y. Arata, C.W. Hilbers, R. Kaptein, B.D. Sykes, P.E. Wright and K. Wüthrich,
Recommendations for the Presentation of NMR Structures of Proteins and
Nucleic Acids, Pure & Appl. Chem., Vol. 70, pp. 117-142, 1998) have been
standardized. Any other stereochemical violations are listed below.
E/Z NOMENCLATURE
E/Z nomenclature of hydrogens and/or nitrogens on Arg, Asn or Gln residues needs
to be corrected to conform with the standard for E/Z orientation presented in
[J.L. Markley, et al., Recommendations for the Presentation of NMR Structures of
Proteins and Nucleic Acids, Pure & Appl. Chem., 1998, 70, 117-142].
Model Chain Residue Residue Atom Name Original
Name Number Atom Name
----- ----- ------- ------- -------- ---------
1 A GLN 32 1HE2
1 A GLN 32 2HE2
1 A GLN 33 1HE2
1 A GLN 33 2HE2
1 A ASN 35 1HD2
1 A ASN 35 2HD2
1 A GLN 38 1HE2
1 A GLN 38 2HE2
1 A ASN 40 1HD2
1 A ASN 40 2HD2
1 A GLN 46 1HE2
1 A GLN 46 2HE2
2 A GLN 32 1HE2
2 A GLN 32 2HE2
2 A GLN 33 1HE2
2 A GLN 33 2HE2
2 A ASN 35 1HD2
2 A ASN 35 2HD2
2 A GLN 38 1HE2
2 A GLN 38 2HE2
2 A ASN 40 1HD2
2 A ASN 40 2HD2
2 A GLN 46 1HE2
2 A GLN 46 2HE2
3 A GLN 32 1HE2
3 A GLN 32 2HE2
3 A GLN 33 1HE2
3 A GLN 33 2HE2
3 A ASN 35 1HD2
3 A ASN 35 2HD2
3 A GLN 38 1HE2
3 A GLN 38 2HE2
3 A ASN 40 1HD2
3 A ASN 40 2HD2
3 A GLN 46 1HE2
3 A GLN 46 2HE2
4 A GLN 32 1HE2
4 A GLN 32 2HE2
4 A GLN 33 1HE2
4 A GLN 33 2HE2
4 A ASN 35 1HD2
4 A ASN 35 2HD2
4 A GLN 38 1HE2
4 A GLN 38 2HE2
4 A ASN 40 1HD2
4 A ASN 40 2HD2
4 A GLN 46 1HE2
4 A GLN 46 2HE2
5 A GLN 32 1HE2
5 A GLN 32 2HE2
5 A GLN 33 1HE2
5 A GLN 33 2HE2
5 A ASN 35 1HD2
5 A ASN 35 2HD2
5 A GLN 38 1HE2
5 A GLN 38 2HE2
5 A ASN 40 1HD2
5 A ASN 40 2HD2
5 A GLN 46 1HE2
5 A GLN 46 2HE2
6 A GLN 32 1HE2
6 A GLN 32 2HE2
6 A GLN 33 1HE2
6 A GLN 33 2HE2
6 A ASN 35 1HD2
6 A ASN 35 2HD2
6 A GLN 38 1HE2
6 A GLN 38 2HE2
6 A ASN 40 1HD2
6 A ASN 40 2HD2
6 A GLN 46 1HE2
6 A GLN 46 2HE2
7 A GLN 32 1HE2
7 A GLN 32 2HE2
7 A GLN 33 1HE2
7 A GLN 33 2HE2
7 A ASN 35 1HD2
7 A ASN 35 2HD2
7 A GLN 38 1HE2
7 A GLN 38 2HE2
7 A ASN 40 1HD2
7 A ASN 40 2HD2
7 A GLN 46 1HE2
7 A GLN 46 2HE2
8 A GLN 32 1HE2
8 A GLN 32 2HE2
8 A GLN 33 1HE2
8 A GLN 33 2HE2
8 A ASN 35 1HD2
8 A ASN 35 2HD2
8 A GLN 38 1HE2
8 A GLN 38 2HE2
8 A ASN 40 1HD2
8 A ASN 40 2HD2
8 A GLN 46 1HE2
8 A GLN 46 2HE2
9 A GLN 32 1HE2
9 A GLN 32 2HE2
9 A GLN 33 1HE2
9 A GLN 33 2HE2
9 A ASN 35 1HD2
9 A ASN 35 2HD2
9 A GLN 38 1HE2
9 A GLN 38 2HE2
9 A ASN 40 1HD2
9 A ASN 40 2HD2
9 A GLN 46 1HE2
9 A GLN 46 2HE2
10 A GLN 32 1HE2
10 A GLN 32 2HE2
10 A GLN 33 1HE2
10 A GLN 33 2HE2
10 A ASN 35 1HD2
10 A ASN 35 2HD2
10 A GLN 38 1HE2
10 A GLN 38 2HE2
10 A ASN 40 1HD2
10 A ASN 40 2HD2
10 A GLN 46 1HE2
10 A GLN 46 2HE2
11 A GLN 32 1HE2
11 A GLN 32 2HE2
11 A GLN 33 1HE2
11 A GLN 33 2HE2
11 A ASN 35 1HD2
11 A ASN 35 2HD2
11 A GLN 38 1HE2
11 A GLN 38 2HE2
11 A ASN 40 1HD2
11 A ASN 40 2HD2
11 A GLN 46 1HE2
11 A GLN 46 2HE2
12 A GLN 32 1HE2
12 A GLN 32 2HE2
12 A GLN 33 1HE2
12 A GLN 33 2HE2
12 A ASN 35 1HD2
12 A ASN 35 2HD2
12 A GLN 38 1HE2
12 A GLN 38 2HE2
12 A ASN 40 1HD2
12 A ASN 40 2HD2
12 A GLN 46 1HE2
12 A GLN 46 2HE2
13 A GLN 32 1HE2
13 A GLN 32 2HE2
13 A GLN 33 1HE2
13 A GLN 33 2HE2
13 A ASN 35 1HD2
13 A ASN 35 2HD2
13 A GLN 38 1HE2
13 A GLN 38 2HE2
13 A ASN 40 1HD2
13 A ASN 40 2HD2
13 A GLN 46 1HE2
13 A GLN 46 2HE2
14 A GLN 32 1HE2
14 A GLN 32 2HE2
14 A GLN 33 1HE2
14 A GLN 33 2HE2
14 A ASN 35 1HD2
14 A ASN 35 2HD2
14 A GLN 38 1HE2
14 A GLN 38 2HE2
14 A ASN 40 1HD2
14 A ASN 40 2HD2
14 A GLN 46 1HE2
14 A GLN 46 2HE2
15 A GLN 32 1HE2
15 A GLN 32 2HE2
15 A GLN 33 1HE2
15 A GLN 33 2HE2
15 A ASN 35 1HD2
15 A ASN 35 2HD2
15 A GLN 38 1HE2
15 A GLN 38 2HE2
15 A ASN 40 1HD2
15 A ASN 40 2HD2
15 A GLN 46 1HE2
15 A GLN 46 2HE2
16 A GLN 32 1HE2
16 A GLN 32 2HE2
16 A GLN 33 1HE2
16 A GLN 33 2HE2
16 A ASN 35 1HD2
16 A ASN 35 2HD2
16 A GLN 38 1HE2
16 A GLN 38 2HE2
16 A ASN 40 1HD2
16 A ASN 40 2HD2
16 A GLN 46 1HE2
16 A GLN 46 2HE2
17 A GLN 32 1HE2
17 A GLN 32 2HE2
17 A GLN 33 1HE2
17 A GLN 33 2HE2
17 A ASN 35 1HD2
17 A ASN 35 2HD2
17 A GLN 38 1HE2
17 A GLN 38 2HE2
17 A ASN 40 1HD2
17 A ASN 40 2HD2
17 A GLN 46 1HE2
17 A GLN 46 2HE2
18 A GLN 32 1HE2
18 A GLN 32 2HE2
18 A GLN 33 1HE2
18 A GLN 33 2HE2
18 A ASN 35 1HD2
18 A ASN 35 2HD2
18 A GLN 38 1HE2
18 A GLN 38 2HE2
18 A ASN 40 1HD2
18 A ASN 40 2HD2
18 A GLN 46 1HE2
18 A GLN 46 2HE2
19 A GLN 32 1HE2
19 A GLN 32 2HE2
19 A GLN 33 1HE2
19 A GLN 33 2HE2
19 A ASN 35 1HD2
19 A ASN 35 2HD2
19 A GLN 38 1HE2
19 A GLN 38 2HE2
19 A ASN 40 1HD2
19 A ASN 40 2HD2
19 A GLN 46 1HE2
19 A GLN 46 2HE2
20 A GLN 32 1HE2
20 A GLN 32 2HE2
20 A GLN 33 1HE2
20 A GLN 33 2HE2
20 A ASN 35 1HD2
20 A ASN 35 2HD2
20 A GLN 38 1HE2
20 A GLN 38 2HE2
20 A ASN 40 1HD2
20 A ASN 40 2HD2
20 A GLN 46 1HE2
20 A GLN 46 2HE2
OTHER IMPORTANT ISSUES
==> The following residues are missing:
(Note: The SEQ number starts from 1 for each chain according to SEQRES
sequence record.)
RES MOD#C SEQ
MET( 1 A -60 )
SER( 1 A -59 )
SER( 1 A -58 )
ASP( 1 A -57 )
TYR( 1 A -56 )
VAL( 1 A -55 )
MET( 1 A -54 )
ALA( 1 A -53 )
THR( 1 A -52 )
LYS( 1 A -51 )
ASP( 1 A -50 )
GLY( 1 A -49 )
ARG( 1 A -48 )
MET( 1 A -47 )
ILE( 1 A -46 )
LEU( 1 A -45 )
THR( 1 A -44 )
ASP( 1 A -43 )
GLY( 1 A -42 )
LYS( 1 A -41 )
PRO( 1 A -40 )
GLU( 1 A -39 )
ILE( 1 A -38 )
ASP( 1 A -37 )
ASP( 1 A -36 )
ASP( 1 A -35 )
THR( 1 A -34 )
GLY( 1 A -33 )
LEU( 1 A -32 )
VAL( 1 A -31 )
SER( 1 A -30 )
TYR( 1 A -29 )
HIS( 1 A -28 )
ASP( 1 A -27 )
GLN( 1 A -26 )
GLN( 1 A -25 )
GLY( 1 A -24 )
ASN( 1 A -23 )
ALA( 1 A -22 )
MET( 1 A -21 )
GLN( 1 A -20 )
ILE( 1 A -19 )
ASN( 1 A -18 )
ARG( 1 A -17 )
ASP( 1 A -16 )
ASP( 1 A -15 )
VAL( 1 A -14 )
SER( 1 A -13 )
GLN( 1 A -12 )
ILE( 1 A -11 )
ILE( 1 A -10 )
GLU( 1 A -9 )
ARG( 1 A -8 )
LEU( 1 A -7 )
GLU( 1 A -6 )
HIS( 1 A -5 )
HIS( 1 A -4 )
HIS( 1 A -3 )
HIS( 1 A -2 )
HIS( 1 A -1 )
HIS( 1 A 0 )
MET( 2 A -60 )
SER( 2 A -59 )
SER( 2 A -58 )
ASP( 2 A -57 )
TYR( 2 A -56 )
VAL( 2 A -55 )
MET( 2 A -54 )
ALA( 2 A -53 )
THR( 2 A -52 )
LYS( 2 A -51 )
ASP( 2 A -50 )
GLY( 2 A -49 )
ARG( 2 A -48 )
MET( 2 A -47 )
ILE( 2 A -46 )
LEU( 2 A -45 )
THR( 2 A -44 )
ASP( 2 A -43 )
GLY( 2 A -42 )
LYS( 2 A -41 )
PRO( 2 A -40 )
GLU( 2 A -39 )
ILE( 2 A -38 )
ASP( 2 A -37 )
ASP( 2 A -36 )
ASP( 2 A -35 )
THR( 2 A -34 )
GLY( 2 A -33 )
LEU( 2 A -32 )
VAL( 2 A -31 )
SER( 2 A -30 )
TYR( 2 A -29 )
HIS( 2 A -28 )
ASP( 2 A -27 )
GLN( 2 A -26 )
GLN( 2 A -25 )
GLY( 2 A -24 )
ASN( 2 A -23 )
ALA( 2 A -22 )
MET( 2 A -21 )
GLN( 2 A -20 )
ILE( 2 A -19 )
ASN( 2 A -18 )
ARG( 2 A -17 )
ASP( 2 A -16 )
ASP( 2 A -15 )
VAL( 2 A -14 )
SER( 2 A -13 )
GLN( 2 A -12 )
ILE( 2 A -11 )
ILE( 2 A -10 )
GLU( 2 A -9 )
ARG( 2 A -8 )
LEU( 2 A -7 )
GLU( 2 A -6 )
HIS( 2 A -5 )
HIS( 2 A -4 )
HIS( 2 A -3 )
HIS( 2 A -2 )
HIS( 2 A -1 )
HIS( 2 A 0 )
MET( 3 A -60 )
SER( 3 A -59 )
SER( 3 A -58 )
ASP( 3 A -57 )
TYR( 3 A -56 )
VAL( 3 A -55 )
MET( 3 A -54 )
ALA( 3 A -53 )
THR( 3 A -52 )
LYS( 3 A -51 )
ASP( 3 A -50 )
GLY( 3 A -49 )
ARG( 3 A -48 )
MET( 3 A -47 )
ILE( 3 A -46 )
LEU( 3 A -45 )
THR( 3 A -44 )
ASP( 3 A -43 )
GLY( 3 A -42 )
LYS( 3 A -41 )
PRO( 3 A -40 )
GLU( 3 A -39 )
ILE( 3 A -38 )
ASP( 3 A -37 )
ASP( 3 A -36 )
ASP( 3 A -35 )
THR( 3 A -34 )
GLY( 3 A -33 )
LEU( 3 A -32 )
VAL( 3 A -31 )
SER( 3 A -30 )
TYR( 3 A -29 )
HIS( 3 A -28 )
ASP( 3 A -27 )
GLN( 3 A -26 )
GLN( 3 A -25 )
GLY( 3 A -24 )
ASN( 3 A -23 )
ALA( 3 A -22 )
MET( 3 A -21 )
GLN( 3 A -20 )
ILE( 3 A -19 )
ASN( 3 A -18 )
ARG( 3 A -17 )
ASP( 3 A -16 )
ASP( 3 A -15 )
VAL( 3 A -14 )
SER( 3 A -13 )
GLN( 3 A -12 )
ILE( 3 A -11 )
ILE( 3 A -10 )
GLU( 3 A -9 )
ARG( 3 A -8 )
LEU( 3 A -7 )
GLU( 3 A -6 )
HIS( 3 A -5 )
HIS( 3 A -4 )
HIS( 3 A -3 )
HIS( 3 A -2 )
HIS( 3 A -1 )
HIS( 3 A 0 )
MET( 4 A -60 )
SER( 4 A -59 )
SER( 4 A -58 )
ASP( 4 A -57 )
TYR( 4 A -56 )
VAL( 4 A -55 )
MET( 4 A -54 )
ALA( 4 A -53 )
THR( 4 A -52 )
LYS( 4 A -51 )
ASP( 4 A -50 )
GLY( 4 A -49 )
ARG( 4 A -48 )
MET( 4 A -47 )
ILE( 4 A -46 )
LEU( 4 A -45 )
THR( 4 A -44 )
ASP( 4 A -43 )
GLY( 4 A -42 )
LYS( 4 A -41 )
PRO( 4 A -40 )
GLU( 4 A -39 )
ILE( 4 A -38 )
ASP( 4 A -37 )
ASP( 4 A -36 )
ASP( 4 A -35 )
THR( 4 A -34 )
GLY( 4 A -33 )
LEU( 4 A -32 )
VAL( 4 A -31 )
SER( 4 A -30 )
TYR( 4 A -29 )
HIS( 4 A -28 )
ASP( 4 A -27 )
GLN( 4 A -26 )
GLN( 4 A -25 )
GLY( 4 A -24 )
ASN( 4 A -23 )
ALA( 4 A -22 )
MET( 4 A -21 )
GLN( 4 A -20 )
ILE( 4 A -19 )
ASN( 4 A -18 )
ARG( 4 A -17 )
ASP( 4 A -16 )
ASP( 4 A -15 )
VAL( 4 A -14 )
SER( 4 A -13 )
GLN( 4 A -12 )
ILE( 4 A -11 )
ILE( 4 A -10 )
GLU( 4 A -9 )
ARG( 4 A -8 )
LEU( 4 A -7 )
GLU( 4 A -6 )
HIS( 4 A -5 )
HIS( 4 A -4 )
HIS( 4 A -3 )
HIS( 4 A -2 )
HIS( 4 A -1 )
HIS( 4 A 0 )
MET( 5 A -60 )
SER( 5 A -59 )
SER( 5 A -58 )
ASP( 5 A -57 )
TYR( 5 A -56 )
VAL( 5 A -55 )
MET( 5 A -54 )
ALA( 5 A -53 )
THR( 5 A -52 )
LYS( 5 A -51 )
ASP( 5 A -50 )
GLY( 5 A -49 )
ARG( 5 A -48 )
MET( 5 A -47 )
ILE( 5 A -46 )
LEU( 5 A -45 )
THR( 5 A -44 )
ASP( 5 A -43 )
GLY( 5 A -42 )
LYS( 5 A -41 )
PRO( 5 A -40 )
GLU( 5 A -39 )
ILE( 5 A -38 )
ASP( 5 A -37 )
ASP( 5 A -36 )
ASP( 5 A -35 )
THR( 5 A -34 )
GLY( 5 A -33 )
LEU( 5 A -32 )
VAL( 5 A -31 )
SER( 5 A -30 )
TYR( 5 A -29 )
HIS( 5 A -28 )
ASP( 5 A -27 )
GLN( 5 A -26 )
GLN( 5 A -25 )
GLY( 5 A -24 )
ASN( 5 A -23 )
ALA( 5 A -22 )
MET( 5 A -21 )
GLN( 5 A -20 )
ILE( 5 A -19 )
ASN( 5 A -18 )
ARG( 5 A -17 )
ASP( 5 A -16 )
ASP( 5 A -15 )
VAL( 5 A -14 )
SER( 5 A -13 )
GLN( 5 A -12 )
ILE( 5 A -11 )
ILE( 5 A -10 )
GLU( 5 A -9 )
ARG( 5 A -8 )
LEU( 5 A -7 )
GLU( 5 A -6 )
HIS( 5 A -5 )
HIS( 5 A -4 )
HIS( 5 A -3 )
HIS( 5 A -2 )
HIS( 5 A -1 )
HIS( 5 A 0 )
MET( 6 A -60 )
SER( 6 A -59 )
SER( 6 A -58 )
ASP( 6 A -57 )
TYR( 6 A -56 )
VAL( 6 A -55 )
MET( 6 A -54 )
ALA( 6 A -53 )
THR( 6 A -52 )
LYS( 6 A -51 )
ASP( 6 A -50 )
GLY( 6 A -49 )
ARG( 6 A -48 )
MET( 6 A -47 )
ILE( 6 A -46 )
LEU( 6 A -45 )
THR( 6 A -44 )
ASP( 6 A -43 )
GLY( 6 A -42 )
LYS( 6 A -41 )
PRO( 6 A -40 )
GLU( 6 A -39 )
ILE( 6 A -38 )
ASP( 6 A -37 )
ASP( 6 A -36 )
ASP( 6 A -35 )
THR( 6 A -34 )
GLY( 6 A -33 )
LEU( 6 A -32 )
VAL( 6 A -31 )
SER( 6 A -30 )
TYR( 6 A -29 )
HIS( 6 A -28 )
ASP( 6 A -27 )
GLN( 6 A -26 )
GLN( 6 A -25 )
GLY( 6 A -24 )
ASN( 6 A -23 )
ALA( 6 A -22 )
MET( 6 A -21 )
GLN( 6 A -20 )
ILE( 6 A -19 )
ASN( 6 A -18 )
ARG( 6 A -17 )
ASP( 6 A -16 )
ASP( 6 A -15 )
VAL( 6 A -14 )
SER( 6 A -13 )
GLN( 6 A -12 )
ILE( 6 A -11 )
ILE( 6 A -10 )
GLU( 6 A -9 )
ARG( 6 A -8 )
LEU( 6 A -7 )
GLU( 6 A -6 )
HIS( 6 A -5 )
HIS( 6 A -4 )
HIS( 6 A -3 )
HIS( 6 A -2 )
HIS( 6 A -1 )
HIS( 6 A 0 )
MET( 7 A -60 )
SER( 7 A -59 )
SER( 7 A -58 )
ASP( 7 A -57 )
TYR( 7 A -56 )
VAL( 7 A -55 )
MET( 7 A -54 )
ALA( 7 A -53 )
THR( 7 A -52 )
LYS( 7 A -51 )
ASP( 7 A -50 )
GLY( 7 A -49 )
ARG( 7 A -48 )
MET( 7 A -47 )
ILE( 7 A -46 )
LEU( 7 A -45 )
THR( 7 A -44 )
ASP( 7 A -43 )
GLY( 7 A -42 )
LYS( 7 A -41 )
PRO( 7 A -40 )
GLU( 7 A -39 )
ILE( 7 A -38 )
ASP( 7 A -37 )
ASP( 7 A -36 )
ASP( 7 A -35 )
THR( 7 A -34 )
GLY( 7 A -33 )
LEU( 7 A -32 )
VAL( 7 A -31 )
SER( 7 A -30 )
TYR( 7 A -29 )
HIS( 7 A -28 )
ASP( 7 A -27 )
GLN( 7 A -26 )
GLN( 7 A -25 )
GLY( 7 A -24 )
ASN( 7 A -23 )
ALA( 7 A -22 )
MET( 7 A -21 )
GLN( 7 A -20 )
ILE( 7 A -19 )
ASN( 7 A -18 )
ARG( 7 A -17 )
ASP( 7 A -16 )
ASP( 7 A -15 )
VAL( 7 A -14 )
SER( 7 A -13 )
GLN( 7 A -12 )
ILE( 7 A -11 )
ILE( 7 A -10 )
GLU( 7 A -9 )
ARG( 7 A -8 )
LEU( 7 A -7 )
GLU( 7 A -6 )
HIS( 7 A -5 )
HIS( 7 A -4 )
HIS( 7 A -3 )
HIS( 7 A -2 )
HIS( 7 A -1 )
HIS( 7 A 0 )
MET( 8 A -60 )
SER( 8 A -59 )
SER( 8 A -58 )
ASP( 8 A -57 )
TYR( 8 A -56 )
VAL( 8 A -55 )
MET( 8 A -54 )
ALA( 8 A -53 )
THR( 8 A -52 )
LYS( 8 A -51 )
ASP( 8 A -50 )
GLY( 8 A -49 )
ARG( 8 A -48 )
MET( 8 A -47 )
ILE( 8 A -46 )
LEU( 8 A -45 )
THR( 8 A -44 )
ASP( 8 A -43 )
GLY( 8 A -42 )
LYS( 8 A -41 )
PRO( 8 A -40 )
GLU( 8 A -39 )
ILE( 8 A -38 )
ASP( 8 A -37 )
ASP( 8 A -36 )
ASP( 8 A -35 )
THR( 8 A -34 )
GLY( 8 A -33 )
LEU( 8 A -32 )
VAL( 8 A -31 )
SER( 8 A -30 )
TYR( 8 A -29 )
HIS( 8 A -28 )
ASP( 8 A -27 )
GLN( 8 A -26 )
GLN( 8 A -25 )
GLY( 8 A -24 )
ASN( 8 A -23 )
ALA( 8 A -22 )
MET( 8 A -21 )
GLN( 8 A -20 )
ILE( 8 A -19 )
ASN( 8 A -18 )
ARG( 8 A -17 )
ASP( 8 A -16 )
ASP( 8 A -15 )
VAL( 8 A -14 )
SER( 8 A -13 )
GLN( 8 A -12 )
ILE( 8 A -11 )
ILE( 8 A -10 )
GLU( 8 A -9 )
ARG( 8 A -8 )
LEU( 8 A -7 )
GLU( 8 A -6 )
HIS( 8 A -5 )
HIS( 8 A -4 )
HIS( 8 A -3 )
HIS( 8 A -2 )
HIS( 8 A -1 )
HIS( 8 A 0 )
MET( 9 A -60 )
SER( 9 A -59 )
SER( 9 A -58 )
ASP( 9 A -57 )
TYR( 9 A -56 )
VAL( 9 A -55 )
MET( 9 A -54 )
ALA( 9 A -53 )
THR( 9 A -52 )
LYS( 9 A -51 )
ASP( 9 A -50 )
GLY( 9 A -49 )
ARG( 9 A -48 )
MET( 9 A -47 )
ILE( 9 A -46 )
LEU( 9 A -45 )
THR( 9 A -44 )
ASP( 9 A -43 )
GLY( 9 A -42 )
LYS( 9 A -41 )
PRO( 9 A -40 )
GLU( 9 A -39 )
ILE( 9 A -38 )
ASP( 9 A -37 )
ASP( 9 A -36 )
ASP( 9 A -35 )
THR( 9 A -34 )
GLY( 9 A -33 )
LEU( 9 A -32 )
VAL( 9 A -31 )
SER( 9 A -30 )
TYR( 9 A -29 )
HIS( 9 A -28 )
ASP( 9 A -27 )
GLN( 9 A -26 )
GLN( 9 A -25 )
GLY( 9 A -24 )
ASN( 9 A -23 )
ALA( 9 A -22 )
MET( 9 A -21 )
GLN( 9 A -20 )
ILE( 9 A -19 )
ASN( 9 A -18 )
ARG( 9 A -17 )
ASP( 9 A -16 )
ASP( 9 A -15 )
VAL( 9 A -14 )
SER( 9 A -13 )
GLN( 9 A -12 )
ILE( 9 A -11 )
ILE( 9 A -10 )
GLU( 9 A -9 )
ARG( 9 A -8 )
LEU( 9 A -7 )
GLU( 9 A -6 )
HIS( 9 A -5 )
HIS( 9 A -4 )
HIS( 9 A -3 )
HIS( 9 A -2 )
HIS( 9 A -1 )
HIS( 9 A 0 )
MET( 10 A -60 )
SER( 10 A -59 )
SER( 10 A -58 )
ASP( 10 A -57 )
TYR( 10 A -56 )
VAL( 10 A -55 )
MET( 10 A -54 )
ALA( 10 A -53 )
THR( 10 A -52 )
LYS( 10 A -51 )
ASP( 10 A -50 )
GLY( 10 A -49 )
ARG( 10 A -48 )
MET( 10 A -47 )
ILE( 10 A -46 )
LEU( 10 A -45 )
THR( 10 A -44 )
ASP( 10 A -43 )
GLY( 10 A -42 )
LYS( 10 A -41 )
PRO( 10 A -40 )
GLU( 10 A -39 )
ILE( 10 A -38 )
ASP( 10 A -37 )
ASP( 10 A -36 )
ASP( 10 A -35 )
THR( 10 A -34 )
GLY( 10 A -33 )
LEU( 10 A -32 )
VAL( 10 A -31 )
SER( 10 A -30 )
TYR( 10 A -29 )
HIS( 10 A -28 )
ASP( 10 A -27 )
GLN( 10 A -26 )
GLN( 10 A -25 )
GLY( 10 A -24 )
ASN( 10 A -23 )
ALA( 10 A -22 )
MET( 10 A -21 )
GLN( 10 A -20 )
ILE( 10 A -19 )
ASN( 10 A -18 )
ARG( 10 A -17 )
ASP( 10 A -16 )
ASP( 10 A -15 )
VAL( 10 A -14 )
SER( 10 A -13 )
GLN( 10 A -12 )
ILE( 10 A -11 )
ILE( 10 A -10 )
GLU( 10 A -9 )
ARG( 10 A -8 )
LEU( 10 A -7 )
GLU( 10 A -6 )
HIS( 10 A -5 )
HIS( 10 A -4 )
HIS( 10 A -3 )
HIS( 10 A -2 )
HIS( 10 A -1 )
HIS( 10 A 0 )
MET( 11 A -60 )
SER( 11 A -59 )
SER( 11 A -58 )
ASP( 11 A -57 )
TYR( 11 A -56 )
VAL( 11 A -55 )
MET( 11 A -54 )
ALA( 11 A -53 )
THR( 11 A -52 )
LYS( 11 A -51 )
ASP( 11 A -50 )
GLY( 11 A -49 )
ARG( 11 A -48 )
MET( 11 A -47 )
ILE( 11 A -46 )
LEU( 11 A -45 )
THR( 11 A -44 )
ASP( 11 A -43 )
GLY( 11 A -42 )
LYS( 11 A -41 )
PRO( 11 A -40 )
GLU( 11 A -39 )
ILE( 11 A -38 )
ASP( 11 A -37 )
ASP( 11 A -36 )
ASP( 11 A -35 )
THR( 11 A -34 )
GLY( 11 A -33 )
LEU( 11 A -32 )
VAL( 11 A -31 )
SER( 11 A -30 )
TYR( 11 A -29 )
HIS( 11 A -28 )
ASP( 11 A -27 )
GLN( 11 A -26 )
GLN( 11 A -25 )
GLY( 11 A -24 )
ASN( 11 A -23 )
ALA( 11 A -22 )
MET( 11 A -21 )
GLN( 11 A -20 )
ILE( 11 A -19 )
ASN( 11 A -18 )
ARG( 11 A -17 )
ASP( 11 A -16 )
ASP( 11 A -15 )
VAL( 11 A -14 )
SER( 11 A -13 )
GLN( 11 A -12 )
ILE( 11 A -11 )
ILE( 11 A -10 )
GLU( 11 A -9 )
ARG( 11 A -8 )
LEU( 11 A -7 )
GLU( 11 A -6 )
HIS( 11 A -5 )
HIS( 11 A -4 )
HIS( 11 A -3 )
HIS( 11 A -2 )
HIS( 11 A -1 )
HIS( 11 A 0 )
MET( 12 A -60 )
SER( 12 A -59 )
SER( 12 A -58 )
ASP( 12 A -57 )
TYR( 12 A -56 )
VAL( 12 A -55 )
MET( 12 A -54 )
ALA( 12 A -53 )
THR( 12 A -52 )
LYS( 12 A -51 )
ASP( 12 A -50 )
GLY( 12 A -49 )
ARG( 12 A -48 )
MET( 12 A -47 )
ILE( 12 A -46 )
LEU( 12 A -45 )
THR( 12 A -44 )
ASP( 12 A -43 )
GLY( 12 A -42 )
LYS( 12 A -41 )
PRO( 12 A -40 )
GLU( 12 A -39 )
ILE( 12 A -38 )
ASP( 12 A -37 )
ASP( 12 A -36 )
ASP( 12 A -35 )
THR( 12 A -34 )
GLY( 12 A -33 )
LEU( 12 A -32 )
VAL( 12 A -31 )
SER( 12 A -30 )
TYR( 12 A -29 )
HIS( 12 A -28 )
ASP( 12 A -27 )
GLN( 12 A -26 )
GLN( 12 A -25 )
GLY( 12 A -24 )
ASN( 12 A -23 )
ALA( 12 A -22 )
MET( 12 A -21 )
GLN( 12 A -20 )
ILE( 12 A -19 )
ASN( 12 A -18 )
ARG( 12 A -17 )
ASP( 12 A -16 )
ASP( 12 A -15 )
VAL( 12 A -14 )
SER( 12 A -13 )
GLN( 12 A -12 )
ILE( 12 A -11 )
ILE( 12 A -10 )
GLU( 12 A -9 )
ARG( 12 A -8 )
LEU( 12 A -7 )
GLU( 12 A -6 )
HIS( 12 A -5 )
HIS( 12 A -4 )
HIS( 12 A -3 )
HIS( 12 A -2 )
HIS( 12 A -1 )
HIS( 12 A 0 )
MET( 13 A -60 )
SER( 13 A -59 )
SER( 13 A -58 )
ASP( 13 A -57 )
TYR( 13 A -56 )
VAL( 13 A -55 )
MET( 13 A -54 )
ALA( 13 A -53 )
THR( 13 A -52 )
LYS( 13 A -51 )
ASP( 13 A -50 )
GLY( 13 A -49 )
ARG( 13 A -48 )
MET( 13 A -47 )
ILE( 13 A -46 )
LEU( 13 A -45 )
THR( 13 A -44 )
ASP( 13 A -43 )
GLY( 13 A -42 )
LYS( 13 A -41 )
PRO( 13 A -40 )
GLU( 13 A -39 )
ILE( 13 A -38 )
ASP( 13 A -37 )
ASP( 13 A -36 )
ASP( 13 A -35 )
THR( 13 A -34 )
GLY( 13 A -33 )
LEU( 13 A -32 )
VAL( 13 A -31 )
SER( 13 A -30 )
TYR( 13 A -29 )
HIS( 13 A -28 )
ASP( 13 A -27 )
GLN( 13 A -26 )
GLN( 13 A -25 )
GLY( 13 A -24 )
ASN( 13 A -23 )
ALA( 13 A -22 )
MET( 13 A -21 )
GLN( 13 A -20 )
ILE( 13 A -19 )
ASN( 13 A -18 )
ARG( 13 A -17 )
ASP( 13 A -16 )
ASP( 13 A -15 )
VAL( 13 A -14 )
SER( 13 A -13 )
GLN( 13 A -12 )
ILE( 13 A -11 )
ILE( 13 A -10 )
GLU( 13 A -9 )
ARG( 13 A -8 )
LEU( 13 A -7 )
GLU( 13 A -6 )
HIS( 13 A -5 )
HIS( 13 A -4 )
HIS( 13 A -3 )
HIS( 13 A -2 )
HIS( 13 A -1 )
HIS( 13 A 0 )
MET( 14 A -60 )
SER( 14 A -59 )
SER( 14 A -58 )
ASP( 14 A -57 )
TYR( 14 A -56 )
VAL( 14 A -55 )
MET( 14 A -54 )
ALA( 14 A -53 )
THR( 14 A -52 )
LYS( 14 A -51 )
ASP( 14 A -50 )
GLY( 14 A -49 )
ARG( 14 A -48 )
MET( 14 A -47 )
ILE( 14 A -46 )
LEU( 14 A -45 )
THR( 14 A -44 )
ASP( 14 A -43 )
GLY( 14 A -42 )
LYS( 14 A -41 )
PRO( 14 A -40 )
GLU( 14 A -39 )
ILE( 14 A -38 )
ASP( 14 A -37 )
ASP( 14 A -36 )
ASP( 14 A -35 )
THR( 14 A -34 )
GLY( 14 A -33 )
LEU( 14 A -32 )
VAL( 14 A -31 )
SER( 14 A -30 )
TYR( 14 A -29 )
HIS( 14 A -28 )
ASP( 14 A -27 )
GLN( 14 A -26 )
GLN( 14 A -25 )
GLY( 14 A -24 )
ASN( 14 A -23 )
ALA( 14 A -22 )
MET( 14 A -21 )
GLN( 14 A -20 )
ILE( 14 A -19 )
ASN( 14 A -18 )
ARG( 14 A -17 )
ASP( 14 A -16 )
ASP( 14 A -15 )
VAL( 14 A -14 )
SER( 14 A -13 )
GLN( 14 A -12 )
ILE( 14 A -11 )
ILE( 14 A -10 )
GLU( 14 A -9 )
ARG( 14 A -8 )
LEU( 14 A -7 )
GLU( 14 A -6 )
HIS( 14 A -5 )
HIS( 14 A -4 )
HIS( 14 A -3 )
HIS( 14 A -2 )
HIS( 14 A -1 )
HIS( 14 A 0 )
MET( 15 A -60 )
SER( 15 A -59 )
SER( 15 A -58 )
ASP( 15 A -57 )
TYR( 15 A -56 )
VAL( 15 A -55 )
MET( 15 A -54 )
ALA( 15 A -53 )
THR( 15 A -52 )
LYS( 15 A -51 )
ASP( 15 A -50 )
GLY( 15 A -49 )
ARG( 15 A -48 )
MET( 15 A -47 )
ILE( 15 A -46 )
LEU( 15 A -45 )
THR( 15 A -44 )
ASP( 15 A -43 )
GLY( 15 A -42 )
LYS( 15 A -41 )
PRO( 15 A -40 )
GLU( 15 A -39 )
ILE( 15 A -38 )
ASP( 15 A -37 )
ASP( 15 A -36 )
ASP( 15 A -35 )
THR( 15 A -34 )
GLY( 15 A -33 )
LEU( 15 A -32 )
VAL( 15 A -31 )
SER( 15 A -30 )
TYR( 15 A -29 )
HIS( 15 A -28 )
ASP( 15 A -27 )
GLN( 15 A -26 )
GLN( 15 A -25 )
GLY( 15 A -24 )
ASN( 15 A -23 )
ALA( 15 A -22 )
MET( 15 A -21 )
GLN( 15 A -20 )
ILE( 15 A -19 )
ASN( 15 A -18 )
ARG( 15 A -17 )
ASP( 15 A -16 )
ASP( 15 A -15 )
VAL( 15 A -14 )
SER( 15 A -13 )
GLN( 15 A -12 )
ILE( 15 A -11 )
ILE( 15 A -10 )
GLU( 15 A -9 )
ARG( 15 A -8 )
LEU( 15 A -7 )
GLU( 15 A -6 )
HIS( 15 A -5 )
HIS( 15 A -4 )
HIS( 15 A -3 )
HIS( 15 A -2 )
HIS( 15 A -1 )
HIS( 15 A 0 )
MET( 16 A -60 )
SER( 16 A -59 )
SER( 16 A -58 )
ASP( 16 A -57 )
TYR( 16 A -56 )
VAL( 16 A -55 )
MET( 16 A -54 )
ALA( 16 A -53 )
THR( 16 A -52 )
LYS( 16 A -51 )
ASP( 16 A -50 )
GLY( 16 A -49 )
ARG( 16 A -48 )
MET( 16 A -47 )
ILE( 16 A -46 )
LEU( 16 A -45 )
THR( 16 A -44 )
ASP( 16 A -43 )
GLY( 16 A -42 )
LYS( 16 A -41 )
PRO( 16 A -40 )
GLU( 16 A -39 )
ILE( 16 A -38 )
ASP( 16 A -37 )
ASP( 16 A -36 )
ASP( 16 A -35 )
THR( 16 A -34 )
GLY( 16 A -33 )
LEU( 16 A -32 )
VAL( 16 A -31 )
SER( 16 A -30 )
TYR( 16 A -29 )
HIS( 16 A -28 )
ASP( 16 A -27 )
GLN( 16 A -26 )
GLN( 16 A -25 )
GLY( 16 A -24 )
ASN( 16 A -23 )
ALA( 16 A -22 )
MET( 16 A -21 )
GLN( 16 A -20 )
ILE( 16 A -19 )
ASN( 16 A -18 )
ARG( 16 A -17 )
ASP( 16 A -16 )
ASP( 16 A -15 )
VAL( 16 A -14 )
SER( 16 A -13 )
GLN( 16 A -12 )
ILE( 16 A -11 )
ILE( 16 A -10 )
GLU( 16 A -9 )
ARG( 16 A -8 )
LEU( 16 A -7 )
GLU( 16 A -6 )
HIS( 16 A -5 )
HIS( 16 A -4 )
HIS( 16 A -3 )
HIS( 16 A -2 )
HIS( 16 A -1 )
HIS( 16 A 0 )
MET( 17 A -60 )
SER( 17 A -59 )
SER( 17 A -58 )
ASP( 17 A -57 )
TYR( 17 A -56 )
VAL( 17 A -55 )
MET( 17 A -54 )
ALA( 17 A -53 )
THR( 17 A -52 )
LYS( 17 A -51 )
ASP( 17 A -50 )
GLY( 17 A -49 )
ARG( 17 A -48 )
MET( 17 A -47 )
ILE( 17 A -46 )
LEU( 17 A -45 )
THR( 17 A -44 )
ASP( 17 A -43 )
GLY( 17 A -42 )
LYS( 17 A -41 )
PRO( 17 A -40 )
GLU( 17 A -39 )
ILE( 17 A -38 )
ASP( 17 A -37 )
ASP( 17 A -36 )
ASP( 17 A -35 )
THR( 17 A -34 )
GLY( 17 A -33 )
LEU( 17 A -32 )
VAL( 17 A -31 )
SER( 17 A -30 )
TYR( 17 A -29 )
HIS( 17 A -28 )
ASP( 17 A -27 )
GLN( 17 A -26 )
GLN( 17 A -25 )
GLY( 17 A -24 )
ASN( 17 A -23 )
ALA( 17 A -22 )
MET( 17 A -21 )
GLN( 17 A -20 )
ILE( 17 A -19 )
ASN( 17 A -18 )
ARG( 17 A -17 )
ASP( 17 A -16 )
ASP( 17 A -15 )
VAL( 17 A -14 )
SER( 17 A -13 )
GLN( 17 A -12 )
ILE( 17 A -11 )
ILE( 17 A -10 )
GLU( 17 A -9 )
ARG( 17 A -8 )
LEU( 17 A -7 )
GLU( 17 A -6 )
HIS( 17 A -5 )
HIS( 17 A -4 )
HIS( 17 A -3 )
HIS( 17 A -2 )
HIS( 17 A -1 )
HIS( 17 A 0 )
MET( 18 A -60 )
SER( 18 A -59 )
SER( 18 A -58 )
ASP( 18 A -57 )
TYR( 18 A -56 )
VAL( 18 A -55 )
MET( 18 A -54 )
ALA( 18 A -53 )
THR( 18 A -52 )
LYS( 18 A -51 )
ASP( 18 A -50 )
GLY( 18 A -49 )
ARG( 18 A -48 )
MET( 18 A -47 )
ILE( 18 A -46 )
LEU( 18 A -45 )
THR( 18 A -44 )
ASP( 18 A -43 )
GLY( 18 A -42 )
LYS( 18 A -41 )
PRO( 18 A -40 )
GLU( 18 A -39 )
ILE( 18 A -38 )
ASP( 18 A -37 )
ASP( 18 A -36 )
ASP( 18 A -35 )
THR( 18 A -34 )
GLY( 18 A -33 )
LEU( 18 A -32 )
VAL( 18 A -31 )
SER( 18 A -30 )
TYR( 18 A -29 )
HIS( 18 A -28 )
ASP( 18 A -27 )
GLN( 18 A -26 )
GLN( 18 A -25 )
GLY( 18 A -24 )
ASN( 18 A -23 )
ALA( 18 A -22 )
MET( 18 A -21 )
GLN( 18 A -20 )
ILE( 18 A -19 )
ASN( 18 A -18 )
ARG( 18 A -17 )
ASP( 18 A -16 )
ASP( 18 A -15 )
VAL( 18 A -14 )
SER( 18 A -13 )
GLN( 18 A -12 )
ILE( 18 A -11 )
ILE( 18 A -10 )
GLU( 18 A -9 )
ARG( 18 A -8 )
LEU( 18 A -7 )
GLU( 18 A -6 )
HIS( 18 A -5 )
HIS( 18 A -4 )
HIS( 18 A -3 )
HIS( 18 A -2 )
HIS( 18 A -1 )
HIS( 18 A 0 )
MET( 19 A -60 )
SER( 19 A -59 )
SER( 19 A -58 )
ASP( 19 A -57 )
TYR( 19 A -56 )
VAL( 19 A -55 )
MET( 19 A -54 )
ALA( 19 A -53 )
THR( 19 A -52 )
LYS( 19 A -51 )
ASP( 19 A -50 )
GLY( 19 A -49 )
ARG( 19 A -48 )
MET( 19 A -47 )
ILE( 19 A -46 )
LEU( 19 A -45 )
THR( 19 A -44 )
ASP( 19 A -43 )
GLY( 19 A -42 )
LYS( 19 A -41 )
PRO( 19 A -40 )
GLU( 19 A -39 )
ILE( 19 A -38 )
ASP( 19 A -37 )
ASP( 19 A -36 )
ASP( 19 A -35 )
THR( 19 A -34 )
GLY( 19 A -33 )
LEU( 19 A -32 )
VAL( 19 A -31 )
SER( 19 A -30 )
TYR( 19 A -29 )
HIS( 19 A -28 )
ASP( 19 A -27 )
GLN( 19 A -26 )
GLN( 19 A -25 )
GLY( 19 A -24 )
ASN( 19 A -23 )
ALA( 19 A -22 )
MET( 19 A -21 )
GLN( 19 A -20 )
ILE( 19 A -19 )
ASN( 19 A -18 )
ARG( 19 A -17 )
ASP( 19 A -16 )
ASP( 19 A -15 )
VAL( 19 A -14 )
SER( 19 A -13 )
GLN( 19 A -12 )
ILE( 19 A -11 )
ILE( 19 A -10 )
GLU( 19 A -9 )
ARG( 19 A -8 )
LEU( 19 A -7 )
GLU( 19 A -6 )
HIS( 19 A -5 )
HIS( 19 A -4 )
HIS( 19 A -3 )
HIS( 19 A -2 )
HIS( 19 A -1 )
HIS( 19 A 0 )
MET( 20 A -60 )
SER( 20 A -59 )
SER( 20 A -58 )
ASP( 20 A -57 )
TYR( 20 A -56 )
VAL( 20 A -55 )
MET( 20 A -54 )
ALA( 20 A -53 )
THR( 20 A -52 )
LYS( 20 A -51 )
ASP( 20 A -50 )
GLY( 20 A -49 )
ARG( 20 A -48 )
MET( 20 A -47 )
ILE( 20 A -46 )
LEU( 20 A -45 )
THR( 20 A -44 )
ASP( 20 A -43 )
GLY( 20 A -42 )
LYS( 20 A -41 )
PRO( 20 A -40 )
GLU( 20 A -39 )
ILE( 20 A -38 )
ASP( 20 A -37 )
ASP( 20 A -36 )
ASP( 20 A -35 )
THR( 20 A -34 )
GLY( 20 A -33 )
LEU( 20 A -32 )
VAL( 20 A -31 )
SER( 20 A -30 )
TYR( 20 A -29 )
HIS( 20 A -28 )
ASP( 20 A -27 )
GLN( 20 A -26 )
GLN( 20 A -25 )
GLY( 20 A -24 )
ASN( 20 A -23 )
ALA( 20 A -22 )
MET( 20 A -21 )
GLN( 20 A -20 )
ILE( 20 A -19 )
ASN( 20 A -18 )
ARG( 20 A -17 )
ASP( 20 A -16 )
ASP( 20 A -15 )
VAL( 20 A -14 )
SER( 20 A -13 )
GLN( 20 A -12 )
ILE( 20 A -11 )
ILE( 20 A -10 )
GLU( 20 A -9 )
ARG( 20 A -8 )
LEU( 20 A -7 )
GLU( 20 A -6 )
HIS( 20 A -5 )
HIS( 20 A -4 )
HIS( 20 A -3 )
HIS( 20 A -2 )
HIS( 20 A -1 )
HIS( 20 A 0 )
PDB Chain_ID: A
1 15
SEQRES: MET SER SER ASP TYR VAL MET ALA THR LYS ASP GLY ARG MET ILE
COORDS: ... ... ... ... ... ... ... ... ... ... ... ... ... ... ...
16 30
SEQRES: LEU THR ASP GLY LYS PRO GLU ILE ASP ASP ASP THR GLY LEU VAL
COORDS: ... ... ... ... ... ... ... ... ... ... ... ... ... ... ...
31 45
SEQRES: SER TYR HIS ASP GLN GLN GLY ASN ALA MET GLN ILE ASN ARG ASP
COORDS: ... ... ... ... ... ... ... ... ... ... ... ... ... ... ...
46 60
SEQRES: ASP VAL SER GLN ILE ILE GLU ARG LEU GLU HIS HIS HIS HIS HIS
COORDS: ... ... ... ... ... ... ... ... ... ... ... ... ... ... ...
61 75
SEQRES: HIS ASP TYR VAL MET ALA THR LYS ASP GLY ARG MET ILE LEU THR
COORDS: ... ASP TYR VAL MET ALA THR LYS ASP GLY ARG MET ILE LEU THR
1 14
76 90
SEQRES: ASP GLY LYS PRO GLU ILE ASP ASP ASP THR GLY LEU VAL SER TYR
COORDS: ASP GLY LYS PRO GLU ILE ASP ASP ASP THR GLY LEU VAL SER TYR
15 29
91 105
SEQRES: HIS ASP GLN GLN GLY ASN ALA MET GLN ILE ASN ARG ASP ASP VAL
COORDS: HIS ASP GLN GLN GLY ASN ALA MET GLN ILE ASN ARG ASP ASP VAL
30 44
106 111
SEQRES: SER GLN ILE ILE GLU ARG
COORDS: SER GLN ILE ILE GLU ARG
45 50
==> The following residues have missing atoms:
RES MOD#C SEQ ATOMS
ASP( 1 A 1) HD2
ASP( 1 A 8) HD2
ASP( 1 A 15) HD2
GLU( 1 A 19) HE2
ASP( 1 A 21) HD2
ASP( 1 A 22) HD2
ASP( 1 A 23) HD2
ASP( 1 A 31) HD2
ASP( 1 A 42) HD2
ASP( 1 A 43) HD2
GLU( 1 A 49) HE2
ASP( 2 A 1) HD2
ASP( 2 A 8) HD2
ASP( 2 A 15) HD2
GLU( 2 A 19) HE2
ASP( 2 A 21) HD2
ASP( 2 A 22) HD2
ASP( 2 A 23) HD2
ASP( 2 A 31) HD2
ASP( 2 A 42) HD2
ASP( 2 A 43) HD2
GLU( 2 A 49) HE2
ASP( 3 A 1) HD2
ASP( 3 A 8) HD2
ASP( 3 A 15) HD2
GLU( 3 A 19) HE2
ASP( 3 A 21) HD2
ASP( 3 A 22) HD2
ASP( 3 A 23) HD2
ASP( 3 A 31) HD2
ASP( 3 A 42) HD2
ASP( 3 A 43) HD2
GLU( 3 A 49) HE2
ASP( 4 A 1) HD2
ASP( 4 A 8) HD2
ASP( 4 A 15) HD2
GLU( 4 A 19) HE2
ASP( 4 A 21) HD2
ASP( 4 A 22) HD2
ASP( 4 A 23) HD2
ASP( 4 A 31) HD2
ASP( 4 A 42) HD2
ASP( 4 A 43) HD2
GLU( 4 A 49) HE2
ASP( 5 A 1) HD2
ASP( 5 A 8) HD2
ASP( 5 A 15) HD2
GLU( 5 A 19) HE2
ASP( 5 A 21) HD2
ASP( 5 A 22) HD2
ASP( 5 A 23) HD2
ASP( 5 A 31) HD2
ASP( 5 A 42) HD2
ASP( 5 A 43) HD2
GLU( 5 A 49) HE2
ASP( 6 A 1) HD2
ASP( 6 A 8) HD2
ASP( 6 A 15) HD2
GLU( 6 A 19) HE2
ASP( 6 A 21) HD2
ASP( 6 A 22) HD2
ASP( 6 A 23) HD2
ASP( 6 A 31) HD2
ASP( 6 A 42) HD2
ASP( 6 A 43) HD2
GLU( 6 A 49) HE2
ASP( 7 A 1) HD2
ASP( 7 A 8) HD2
ASP( 7 A 15) HD2
GLU( 7 A 19) HE2
ASP( 7 A 21) HD2
ASP( 7 A 22) HD2
ASP( 7 A 23) HD2
ASP( 7 A 31) HD2
ASP( 7 A 42) HD2
ASP( 7 A 43) HD2
GLU( 7 A 49) HE2
ASP( 8 A 1) HD2
ASP( 8 A 8) HD2
ASP( 8 A 15) HD2
GLU( 8 A 19) HE2
ASP( 8 A 21) HD2
ASP( 8 A 22) HD2
ASP( 8 A 23) HD2
ASP( 8 A 31) HD2
ASP( 8 A 42) HD2
ASP( 8 A 43) HD2
GLU( 8 A 49) HE2
ASP( 9 A 1) HD2
ASP( 9 A 8) HD2
ASP( 9 A 15) HD2
GLU( 9 A 19) HE2
ASP( 9 A 21) HD2
ASP( 9 A 22) HD2
ASP( 9 A 23) HD2
ASP( 9 A 31) HD2
ASP( 9 A 42) HD2
ASP( 9 A 43) HD2
GLU( 9 A 49) HE2
ASP( 10 A 1) HD2
ASP( 10 A 8) HD2
ASP( 10 A 15) HD2
GLU( 10 A 19) HE2
ASP( 10 A 21) HD2
ASP( 10 A 22) HD2
ASP( 10 A 23) HD2
ASP( 10 A 31) HD2
ASP( 10 A 42) HD2
ASP( 10 A 43) HD2
GLU( 10 A 49) HE2
ASP( 11 A 1) HD2
ASP( 11 A 8) HD2
ASP( 11 A 15) HD2
GLU( 11 A 19) HE2
ASP( 11 A 21) HD2
ASP( 11 A 22) HD2
ASP( 11 A 23) HD2
ASP( 11 A 31) HD2
ASP( 11 A 42) HD2
ASP( 11 A 43) HD2
GLU( 11 A 49) HE2
ASP( 12 A 1) HD2
ASP( 12 A 8) HD2
ASP( 12 A 15) HD2
GLU( 12 A 19) HE2
ASP( 12 A 21) HD2
ASP( 12 A 22) HD2
ASP( 12 A 23) HD2
ASP( 12 A 31) HD2
ASP( 12 A 42) HD2
ASP( 12 A 43) HD2
GLU( 12 A 49) HE2
ASP( 13 A 1) HD2
ASP( 13 A 8) HD2
ASP( 13 A 15) HD2
GLU( 13 A 19) HE2
ASP( 13 A 21) HD2
ASP( 13 A 22) HD2
ASP( 13 A 23) HD2
ASP( 13 A 31) HD2
ASP( 13 A 42) HD2
ASP( 13 A 43) HD2
GLU( 13 A 49) HE2
ASP( 14 A 1) HD2
ASP( 14 A 8) HD2
ASP( 14 A 15) HD2
GLU( 14 A 19) HE2
ASP( 14 A 21) HD2
ASP( 14 A 22) HD2
ASP( 14 A 23) HD2
ASP( 14 A 31) HD2
ASP( 14 A 42) HD2
ASP( 14 A 43) HD2
GLU( 14 A 49) HE2
ASP( 15 A 1) HD2
ASP( 15 A 8) HD2
ASP( 15 A 15) HD2
GLU( 15 A 19) HE2
ASP( 15 A 21) HD2
ASP( 15 A 22) HD2
ASP( 15 A 23) HD2
ASP( 15 A 31) HD2
ASP( 15 A 42) HD2
ASP( 15 A 43) HD2
GLU( 15 A 49) HE2
ASP( 16 A 1) HD2
ASP( 16 A 8) HD2
ASP( 16 A 15) HD2
GLU( 16 A 19) HE2
ASP( 16 A 21) HD2
ASP( 16 A 22) HD2
ASP( 16 A 23) HD2
ASP( 16 A 31) HD2
ASP( 16 A 42) HD2
ASP( 16 A 43) HD2
GLU( 16 A 49) HE2
ASP( 17 A 1) HD2
ASP( 17 A 8) HD2
ASP( 17 A 15) HD2
GLU( 17 A 19) HE2
ASP( 17 A 21) HD2
ASP( 17 A 22) HD2
ASP( 17 A 23) HD2
ASP( 17 A 31) HD2
ASP( 17 A 42) HD2
ASP( 17 A 43) HD2
GLU( 17 A 49) HE2
ASP( 18 A 1) HD2
ASP( 18 A 8) HD2
ASP( 18 A 15) HD2
GLU( 18 A 19) HE2
ASP( 18 A 21) HD2
ASP( 18 A 22) HD2
ASP( 18 A 23) HD2
ASP( 18 A 31) HD2
ASP( 18 A 42) HD2
ASP( 18 A 43) HD2
GLU( 18 A 49) HE2
ASP( 19 A 1) HD2
ASP( 19 A 8) HD2
ASP( 19 A 15) HD2
GLU( 19 A 19) HE2
ASP( 19 A 21) HD2
ASP( 19 A 22) HD2
ASP( 19 A 23) HD2
ASP( 19 A 31) HD2
ASP( 19 A 42) HD2
ASP( 19 A 43) HD2
GLU( 19 A 49) HE2
ASP( 20 A 1) HD2
ASP( 20 A 8) HD2
ASP( 20 A 15) HD2
GLU( 20 A 19) HE2
ASP( 20 A 21) HD2
ASP( 20 A 22) HD2
ASP( 20 A 23) HD2
ASP( 20 A 31) HD2
ASP( 20 A 42) HD2
ASP( 20 A 43) HD2
GLU( 20 A 49) HE2
ER382A_NMR_em_bcr3.pdb: Error: Record (RES: MET CHNID: A SSEQ: 14) in Token 'SHEET' can not be found in coordinates
ER382A_NMR_em_bcr3.pdb: Error: Record (RES: LEU CHNID: A SSEQ: 16) in Token 'SHEET' can not be found in coordinates
ER382A_NMR_em_bcr3.pdb: Error: Record (RES: VAL CHNID: A SSEQ: 6) in Token 'SHEET' can not be found in coordinates
ER382A_NMR_em_bcr3.pdb: Error: Record (RES: THR CHNID: A SSEQ: 9) in Token 'SHEET' can not be found in coordinates
ER382A_NMR_em_bcr3.pdb: Error: Record (ATOM: N RES: MET CHNID: A SSEQ: 7) in Token 'SHEET' can not be found in coordinates
ER382A_NMR_em_bcr3.pdb: Error: Record (ATOM: O RES: ILE CHNID: A SSEQ: 15) in Token 'SHEET' can not be found in coordinates
ER382A_NMR_em_bcr3.pdb: Error: Record (RES: VAL CHNID: A SSEQ: 47) in Token 'SHEET' can not be found in coordinates
ER382A_NMR_em_bcr3.pdb: Error: Record (RES: GLN CHNID: A SSEQ: 49) in Token 'SHEET' can not be found in coordinates
ER382A_NMR_em_bcr3.pdb: Error: Record (ATOM: O RES: GLN CHNID: A SSEQ: 49) in Token 'SHEET' can not be found in coordinates
ER382A_NMR_em_bcr3.pdb: Error: Record (ATOM: N RES: ALA CHNID: A SSEQ: 8) in Token 'SHEET' can not be found in coordinates
ER382A_NMR_em_bcr3.pdb: Error: Record (RES: GLU CHNID: A SSEQ: 22) in Token 'SHEET' can not be found in coordinates
ER382A_NMR_em_bcr3.pdb: Error: Record (RES: ILE CHNID: A SSEQ: 23) in Token 'SHEET' can not be found in coordinates
ER382A_NMR_em_bcr3.pdb: Error: Record (RES: LEU CHNID: A SSEQ: 29) in Token 'SHEET' can not be found in coordinates
ER382A_NMR_em_bcr3.pdb: Error: Record (RES: HIS CHNID: A SSEQ: 33) in Token 'SHEET' can not be found in coordinates
ER382A_NMR_em_bcr3.pdb: Error: Record (ATOM: O RES: SER CHNID: A SSEQ: 31) in Token 'SHEET' can not be found in coordinates
ER382A_NMR_em_bcr3.pdb: Error: Record (ATOM: N RES: GLU CHNID: A SSEQ: 22) in Token 'SHEET' can not be found in coordinates
ER382A_NMR_em_bcr3.pdb: Error: Record (RES: ALA CHNID: A SSEQ: 39) in Token 'SHEET' can not be found in coordinates
ER382A_NMR_em_bcr3.pdb: Error: Record (RES: ASN CHNID: A SSEQ: 43) in Token 'SHEET' can not be found in coordinates
ER382A_NMR_em_bcr3.pdb: Error: Record (ATOM: O RES: MET CHNID: A SSEQ: 40) in Token 'SHEET' can not be found in coordinates
ER382A_NMR_em_bcr3.pdb: Error: Record (ATOM: N RES: TYR CHNID: A SSEQ: 32) in Token 'SHEET' can not be found in coordinates