Detailed results of ER382A_R3Cons_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
10-> VAL 3 HG* - ILE 47 HA [ 1.80 5.00] 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.09 0.00 0.04 0.00 0.05 0.00 0.48 0.00 0.00 0.00 0.00 0.00 0.00 - 5 [ 0.01 .. 0.48]
16-> MET 4 HA - ILE 47 HD1* [ 1.80 5.00] 0.00 0.01 0.00 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.12 0.11 0.00 0.00 - 8 [ 0.00 .. 0.12]
31-> MET 4 HE* - TYR 29 HB2 [ 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 0.12 0.00 - 1 [ 0.12 .. 0.12]
53-> THR 6 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 0.00 0.05 0.00 0.11 0.03 - 3 [ 0.03 .. 0.11]
92-> ARG 10 HG3 - MET 11 HN [ 1.80 5.00] 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 2 [ 0.02 .. 0.28]
94-> ARG 10 HD* - ILE 12 HG1* [ 1.80 5.00] 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.12 .. 0.12]
117-> LEU 13 HB* - GLN 32 HE21 [ 1.80 5.00] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.10 0.00 0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 4 [ 0.02 .. 0.11]
129-> THR 14 HB - LYS 17 HN [ 1.80 5.00] 0.69 0.13 0.14 0.05 0.15 0.00 0.06 0.00 0.00 0.12 0.42 0.12 0.06 0.89 0.13 0.09 0.01 0.10 0.73 0.12 - 17 [ 0.01 .. 0.89]
137-> THR 14 HG2* - ILE 39 HG2* [ 1.80 5.00] 0.11 0.68 0.42 0.18 0.10 0.09 0.17 0.40 0.03 0.31 0.48 0.39 0.07 0.35 0.27 0.05 0.35 0.20 0.38 0.34 - 20 [ 0.03 .. 0.68]
148-> PRO 18 HG* - VAL 27 HG2* [ 1.80 5.00] 0.00 0.02 0.00 0.00 0.00 0.13 0.00 0.11 0.07 0.00 0.08 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.09 0.00 - 7 [ 0.02 .. 0.13]
155-> GLU 19 HN - SER 28 HB2 [ 1.80 5.00] 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.13 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.05 0.00 0.07 0.00 - 6 [ 0.01 .. 0.13]
159-> GLU 19 HA - ILE 20 HG12 [ 1.80 5.00] 0.08 0.12 0.11 0.06 0.07 0.04 0.04 0.11 0.08 0.08 0.05 0.08 0.05 0.04 0.06 0.11 0.06 0.09 0.06 0.04 - 20 [ 0.04 .. 0.12]
166-> GLU 19 HB3 - SER 28 HB2 [ 1.80 5.00] 0.05 0.00 0.06 0.05 0.03 0.04 0.05 0.01 0.04 0.07 0.11 0.04 0.07 0.02 0.03 0.07 0.08 0.00 0.06 0.05 - 18 [ 0.01 .. 0.11]
182-> ILE 20 HG13 - VAL 44 HG* [ 1.80 5.00] 0.46 0.07 0.26 0.02 0.02 0.05 0.04 0.13 0.08 0.03 0.01 0.05 0.00 0.08 0.05 0.14 0.00 0.03 0.01 0.00 - 17 [ 0.01 .. 0.46]
193-> ILE 20 HD1* - ARG 41 HD* [ 1.80 5.00] 0.04 0.00 0.00 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 0.00 0.32 0.00 0.24 0.28 - 6 [ 0.04 .. 0.32]
243-> GLY 25 HN - LEU 26 HA [ 1.80 5.00] 0.03 0.08 0.08 0.08 0.06 0.07 0.09 0.09 0.08 0.09 0.08 0.10 0.06 0.05 0.07 0.08 0.07 0.07 0.02 0.09 - 20 [ 0.02 .. 0.10]
272-> VAL 27 HN - GLN 38 HB* [ 1.80 5.00] 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 - 2 [ 0.02 .. 0.12]
275-> VAL 27 HN - ILE 39 HD1* [ 1.80 5.00] 0.92 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 0.51 0.00 0.00 0.00 0.00 - 5 [ 0.00 .. 0.92]
286-> VAL 27 HG2* - ILE 39 HG2* [ 1.80 5.00] 0.00 0.07 0.10 0.13 0.08 0.06 0.07 0.36 0.05 0.11 0.56 0.10 0.12 0.69 0.31 0.00 0.07 0.41 0.34 0.07 - 18 [ 0.05 .. 0.69]
303-> SER 28 HB3 - GLN 38 HA [ 1.80 5.00] 0.11 0.00 0.05 0.12 0.10 0.08 0.07 0.13 0.16 0.12 0.12 0.07 0.08 0.09 0.06 0.11 0.07 0.00 0.16 0.10 - 18 [ 0.05 .. 0.16]
308-> TYR 29 HN - MET 37 HB* [ 1.80 5.00] 0.00 0.00 0.00 0.00 0.15 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 0.06 0.00 - 3 [ 0.01 .. 0.15]
311-> TYR 29 HN - ILE 39 HG2* [ 1.80 5.00] 0.00 0.08 0.00 0.04 0.09 0.00 0.00 0.11 0.06 0.06 0.04 0.00 0.00 0.00 0.05 0.00 0.07 0.10 0.11 0.05 - 12 [ 0.04 .. 0.11]
319-> TYR 29 HD* - ILE 39 HD1* [ 1.80 5.00] 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.00 0.00 0.00 0.00 - 2 [ 0.01 .. 0.17]
320-> TYR 29 HE* - MET 37 HG2 [ 1.80 5.00] 0.08 0.13 0.12 0.14 0.00 0.06 0.14 0.00 0.09 0.14 0.00 0.00 0.19 0.00 0.00 0.12 0.00 0.06 0.00 0.12 - 12 [ 0.06 .. 0.19]
323-> TYR 29 HE* - GLN 38 HN [ 1.80 5.00] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.13 0.07 0.00 0.10 0.09 0.00 0.08 0.00 0.04 0.00 - 8 [ 0.00 .. 0.13]
363-> GLN 33 HA - ASN 35 HN [ 1.80 5.00] 0.00 0.12 0.00 0.00 0.04 0.00 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.00 0.00 - 6 [ 0.00 .. 0.12]
404-> MET 37 HE* - ILE 39 HG2* [ 1.80 5.00] 0.32 0.00 0.06 0.04 0.00 0.11 0.07 0.02 0.00 0.01 0.00 0.09 0.08 0.38 0.09 0.46 0.06 0.03 0.00 0.03 - 15 [ 0.01 .. 0.46]
417-> ILE 39 HG12 - ASP 43 HB* [ 1.80 5.00] 0.00 0.00 0.01 0.09 0.00 0.02 0.04 0.08 0.01 0.04 0.05 0.12 0.08 0.00 0.06 0.00 0.00 0.04 0.00 0.00 - 12 [ 0.01 .. 0.12]
419-> ILE 39 HG12 - VAL 44 HG1* [ 1.80 5.00] 0.00 0.04 0.39 0.27 0.23 0.08 0.04 0.35 0.35 0.31 0.16 0.01 0.13 0.11 0.47 0.00 0.02 0.39 0.00 0.05 - 17 [ 0.01 .. 0.47]
421-> ILE 39 HG13 - VAL 44 HG1* [ 1.80 5.00] 0.00 0.00 0.06 0.02 0.00 0.00 0.00 0.10 0.07 0.03 0.00 0.00 0.00 0.00 0.10 0.00 0.00 0.12 0.04 0.00 - 9 [ 0.00 .. 0.12]
422-> ILE 39 HG13 - VAL 44 HG2* [ 1.80 5.00] 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.01 - 3 [ 0.01 .. 0.14]
426-> ILE 39 HD1* - ASN 40 HB2 [ 1.80 5.00] 0.62 0.00 0.01 0.59 0.00 0.02 0.00 0.56 0.02 0.01 0.41 0.58 0.74 0.19 0.00 0.00 0.47 0.00 0.00 0.00 - 12 [ 0.01 .. 0.74]
427-> ILE 39 HD1* - ASN 40 HB3 [ 1.80 5.00] 0.00 0.61 0.71 0.00 0.65 0.69 0.47 0.00 0.68 0.69 0.00 0.00 0.00 0.00 0.81 0.00 0.00 0.56 0.00 0.52 - 10 [ 0.47 .. 0.81]
468-> VAL 3 HN - THR 14 HG1 [ 1.80 3.50] 0.00 0.08 0.08 0.10 0.00 0.08 0.12 0.05 0.00 0.09 0.07 0.06 0.01 0.00 0.13 0.05 0.04 0.07 0.00 0.09 - 16 [ 0.00 .. 0.13]
-------------------------------------------
Number of Violations greater than 0.10 11 6 8 6 6 3 4 12 4 7 8 5 5 7 6 7 4 7 9 6
-------------------------------------------
---- 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 4 4 4 4 2 3 8 2 4 4 3 4 2 2 5 1 4 5 3 3.65
0.2 - 0.5 ang: 3 0 3 1 1 0 1 3 1 2 3 1 0 3 3 1 3 2 3 2 1.80
> 0.5 ang: 3 2 1 1 1 1 0 1 1 1 1 1 1 2 1 1 0 1 1 1 1.10
Total : 28 27 27 24 23 24 23 35 30 24 28 24 22 27 26 23 28 28 29 27 26.35
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 : 0.920 0.677 0.710 0.590 0.654 0.693 0.472 0.564 0.683 0.686 0.565 0.576 0.738 0.888 0.814 0.508 0.472 0.564 0.727 0.521 0.920
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 : 0.624 0.614 0.710 0.590 0.654 0.693 0.472 0.564 0.683 0.686 0.412 0.576 0.738 0.191 0.814 0.107 0.472 0.564 0.057 0.521 0.814
Max Medium Viol : 0.687 0.126 0.141 0.094 0.153 0.110 0.070 0.082 0.096 0.118 0.419 0.124 0.081 0.888 0.132 0.456 0.063 0.100 0.727 0.124 0.888
Max Long Viol : 0.920 0.677 0.417 0.267 0.227 0.129 0.168 0.404 0.354 0.311 0.565 0.395 0.194 0.689 0.472 0.508 0.346 0.408 0.382 0.338 0.920
Average Violation : 0.009 0.006 0.006 0.004 0.004 0.004 0.004 0.007 0.005 0.005 0.007 0.005 0.004 0.008 0.007 0.005 0.005 0.006 0.006 0.005 0.00556
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 : 0.007 0.002 0.002 0.001 0.001 0.002 0.002 0.001 0.001 0.001 0.004 0.003 0.001 0.008 0.003 0.004 0.001 0.002 0.006 0.002 0.00268
Avge Mediu Viol : 0.012 0.009 0.011 0.008 0.009 0.009 0.007 0.009 0.010 0.009 0.006 0.009 0.010 0.003 0.011 0.003 0.007 0.008 0.001 0.007 0.00794
Avge Long Viol : 0.010 0.007 0.008 0.005 0.005 0.003 0.004 0.010 0.006 0.006 0.009 0.004 0.004 0.011 0.008 0.006 0.006 0.008 0.009 0.006 0.00666
RMS Violation : 0.067 0.044 0.045 0.033 0.035 0.034 0.026 0.043 0.038 0.040 0.045 0.035 0.037 0.062 0.049 0.035 0.033 0.039 0.045 0.034 0.04202
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 : 0.060 0.015 0.012 0.009 0.012 0.010 0.010 0.008 0.009 0.010 0.034 0.016 0.010 0.076 0.016 0.037 0.007 0.009 0.058 0.012 0.02927
RMS Medium range : 0.073 0.066 0.076 0.063 0.069 0.073 0.051 0.061 0.073 0.073 0.045 0.062 0.078 0.021 0.086 0.015 0.051 0.060 0.007 0.056 0.06157
RMS Long range : 0.070 0.047 0.044 0.027 0.024 0.016 0.019 0.048 0.030 0.034 0.052 0.028 0.022 0.062 0.044 0.039 0.034 0.042 0.043 0.033 0.04024
Final --global-- Summary for 20 models, 489 NOEs/model, 9780 NOEs total
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Summ of viol : 54.341
Summ sq. viol : 17.271
Maximum viol : 0.920
Average viol : 0.00556
RMSD viol : 0.04202
Std. Dev. viol : 0.04165
RMS Intra : 0.00000
RMS Seque : 0.02927
RMS Medi : 0.06157
RMS Long : 0.04024
table of dihedral angle constraints violations
10-> [LYS A 17] UNKN 60.0 160.0 30.4 37.3 35.4 38.4 36.3 64.7 36.8 47.9 43.7 36.6 29.6 35.4 38.5 28.5 42.1 34.8 37.9 41.0 28.8 36.9 - 20 [ 28.5 .. 64.7]
12-> [ASP A 31] CHI1 -110.0 -50.0 0.0 0.0 19.3 0.0 0.0 23.6 27.5 16.2 0.0 28.8 16.2 27.4 25.4 0.0 28.9 0.0 0.0 27.2 0.0 27.8 - 11 [ 0.0 .. 28.9]
13-> [ASP A 31] CHI2 135.0 -165.0 15.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 15.0 0.0 - 2 [ 0.0 .. 15.0]
23-> [THR A 14] PSI 60.0 180.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 1 [ 0.0 .. 3.1]
---- 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 : 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0.05
> 10. degrees : 2 1 2 1 1 2 2 2 1 2 2 2 2 1 2 1 1 2 2 2 1.65
Total : 2 1 2 1 1 2 2 3 1 2 2 2 2 1 2 1 1 2 2 2 1.70
Minimum Violation : -569.0 -569.0 -569.0 -569.0 -569.0 -569.0 -569.0 -569.0 -569.0 -569.0 -569.0 -569.0 -569.0 -569.0 -569.0 -569.0 -569.0 -569.0 -569.0 -569.0 -569.00
Maximum Violation : 30.4 37.3 35.4 38.4 36.3 64.7 36.8 47.9 43.7 36.6 29.6 35.4 38.5 28.5 42.1 34.8 37.9 41.0 28.8 36.9 64.68
Max PHI Viol : 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00
Max PSI Viol : 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 3.10
Max CHI1 Viol : 0.0 0.0 19.3 0.0 0.0 23.6 27.5 16.2 0.0 28.8 16.2 27.4 25.4 0.0 28.9 0.0 0.0 27.2 0.0 27.8 28.88
Max CHI2 Viol : 15.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 15.0 0.0 15.04
Average Violation : 1.1 0.9 1.3 0.9 0.8 2.1 1.5 1.6 1.0 1.5 1.1 1.5 1.5 0.7 1.6 0.8 0.9 1.6 1.0 1.5 1.235
Avge PHI Viol : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
Avge PSI Viol : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.415 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.093
Avge CHI1 Viol : 0.000 0.000 3.103 0.000 0.000 3.438 3.708 2.843 0.000 3.794 2.842 3.700 3.562 0.000 3.800 0.000 0.000 3.686 0.000 3.726 2.589
Avge CHI2 Viol : 2.742 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 2.742 0.000 0.867
RMS Violation : 5.173 5.682 6.140 5.854 5.537 10.503 7.001 7.728 6.664 7.096 5.143 6.830 7.031 4.340 7.781 5.314 5.784 7.498 4.952 7.048 6.594
RMS PHI Viol : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
RMS PSI Viol : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.732 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.164
RMS CHI1 Viol : 0.000 0.000 13.620 0.000 0.000 16.720 19.441 11.428 0.000 20.360 11.425 19.361 17.943 0.000 20.423 0.000 0.000 19.214 0.000 19.630 13.014
RMS CHI2 Viol : 10.635 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 10.634 0.000 3.363
Final --global-- Summary for 20 models, 43 ACOs/model, 860 ACOs total
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Summ. Viol. : 1062.16
Summ. Sq. Viol. : 37388.29
Max. Viol. : 64.683
Avg. Viol. : 1.23506
RMS Viol. : 6.59354
Std. Dev. Viol. : 6.47683
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 0.396 0.223 0.924
TYR A 2 0.920 0.481 0.568 0.868
VAL A 3 0.416 0.928 0.562
MET A 4 0.958 0.989 0.999 0.999 0.564 4 4
ALA A 5 0.996 0.999 5 5
THR A 6 0.997 0.997 0.999 6 6
LYS A 7 0.973 0.972 1.000 1.000 1.000 0.833 7 7
ASP A 8 0.977 0.985 0.844 0.891 8 8
GLY A 9 0.986 0.937 9 9
ARG A 10 0.918 0.995 0.843 0.873 0.541 0.814 1.000 10 10
MET A 11 0.995 0.987 0.564 0.406 0.374 11 11
ILE A 12 0.985 0.997 1.000 0.879 12 12
LEU A 13 0.995 0.949 0.995 0.926 13 13
THR A 14 0.966 0.944 0.997 14 14
ASP A 15 0.985 0.320 0.599 0.913
GLY A 16 0.406 0.632
LYS A 17 0.753 0.965 0.682 0.918 0.996 0.530
PRO A 18 0.994 0.902 0.977 0.966 18 18
GLU A 19 0.987 0.992 0.871 1.000 1.000 19 19
ILE A 20 0.993 0.999 1.000 1.000 20 20
ASP A 21 0.997 0.987 0.937 0.938 21 21
ASP A 22 0.984 0.963 0.476 0.982 22 22
ASP A 23 0.979 0.995 0.998 0.941 23 23
THR A 24 0.993 0.999 1.000 24 24
GLY A 25 0.999 0.996 25 25
LEU A 26 0.995 0.998 0.995 0.943 26 26
VAL A 27 0.997 0.998 1.000 27 27
SER A 28 0.997 0.988 0.862 28 28
TYR A 29 0.983 0.997 0.997 0.101 29 29
HIS A 30 0.988 0.977 0.999 0.998 30 30
ASP A 31 0.992 0.991 0.879 0.935 31 31
GLN A 32 0.987 0.948 0.341 0.558 0.779 32 32
GLN A 33 0.960 0.973 0.998 0.719 0.935 33 33
GLY A 34 0.981 0.992 34 34
ASN A 35 0.986 0.972 0.998 0.963 35 35
ALA A 36 0.972 0.994 36 36
MET A 37 0.991 0.986 0.613 0.995 0.430 37 37
GLN A 38 0.993 0.975 0.855 0.999 0.730 38 38
ILE A 39 0.991 0.984 0.870 0.904 39 39
ASN A 40 0.990 0.988 0.627 0.929 40 40
ARG A 41 0.994 0.996 0.932 0.998 0.674 0.324 1.000 41 41
ASP A 42 0.996 0.991 1.000 1.000 42 42
ASP A 43 0.983 0.958 0.998 0.979 43 43
VAL A 44 0.993 0.969 0.507 44 44
SER A 45 0.970 0.996 1.000 45 45
GLN A 46 0.956 0.966 0.575 0.377 0.764 46 46
ILE A 47 0.953 0.185 0.560 0.697
ILE A 48 0.536 0.263 0.575 0.685
GLU A 49 0.695 0.309 0.575 0.924 0.964
ARG A 50 0.257 0.670 1.000 0.871 0.944 1.000
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_R3Cons_em_bcr3.pdb'
>
> Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 1 is: 0.449
> Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 2 is: 0.578
> Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 3 is: 0.420
> Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 4 is: 0.536
> Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 5 is: 0.478
> Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 6 is: 0.724
> Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 7 is: 0.370
> Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 8 is: 0.338 (*)
> Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 9 is: 0.512
> Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 10 is: 0.409
> Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 11 is: 0.602
> Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 12 is: 0.398
> Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 13 is: 0.385
> Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 14 is: 0.723
> Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 15 is: 0.453
> Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 16 is: 0.476
> Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 17 is: 0.505
> Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 18 is: 0.565
> Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 19 is: 0.478
> Kabsch RMSD of backbone atoms in res. A[4..14],A[18..46],for model 20 is: 0.369
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[4..14],[18..46], is: 0.488
> Range of RMSD values to reference struct. is 0.338 to 0.724
> Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 1 is: 0.974
> Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 2 is: 0.994
> Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 3 is: 0.844
> Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 4 is: 0.767
> Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 5 is: 0.799
> Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 6 is: 1.049
> Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 7 is: 0.873
> Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 8 is: 0.902
> Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 9 is: 0.779
> Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 10 is: 0.753
> Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 11 is: 0.941
> Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 12 is: 0.672
> Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 13 is: 0.626 (*)
> Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 14 is: 1.078
> Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 15 is: 0.769
> Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 16 is: 0.796
> Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 17 is: 0.815
> Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 18 is: 0.975
> Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 19 is: 0.852
> Kabsch RMSD of heavy atoms in res. A[4..14],A[18..46],for model 20 is: 0.797
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[4..14],[18..46], is: 0.853
> Range of RMSD values to reference struct. is 0.626 to 1.078
Text report of backbone RMSD for entire protein
> Kabsch RMSD of backb atoms in res. *[1..50],for model 1 is: 0.966
> Kabsch RMSD of backb atoms in res. *[1..50],for model 2 is: 1.134
> Kabsch RMSD of backb atoms in res. *[1..50],for model 3 is: 1.714
> Kabsch RMSD of backb atoms in res. *[1..50],for model 4 is: 1.291
> Kabsch RMSD of backb atoms in res. *[1..50],for model 5 is: 1.665
> Kabsch RMSD of backb atoms in res. *[1..50],for model 6 is: 1.183
> Kabsch RMSD of backb atoms in res. *[1..50],for model 7 is: 0.802
> Kabsch RMSD of backb atoms in res. *[1..50],for model 8 is: 1.008
> Kabsch RMSD of backb atoms in res. *[1..50],for model 9 is: 1.077
> Kabsch RMSD of backb atoms in res. *[1..50],for model 10 is: 0.760 (*)
> Kabsch RMSD of backb atoms in res. *[1..50],for model 11 is: 1.136
> Kabsch RMSD of backb atoms in res. *[1..50],for model 12 is: 0.909
> Kabsch RMSD of backb atoms in res. *[1..50],for model 13 is: 0.955
> Kabsch RMSD of backb atoms in res. *[1..50],for model 14 is: 1.339
> Kabsch RMSD of backb atoms in res. *[1..50],for model 15 is: 1.224
> Kabsch RMSD of backb atoms in res. *[1..50],for model 16 is: 0.920
> Kabsch RMSD of backb atoms in res. *[1..50],for model 17 is: 1.044
> Kabsch RMSD of backb atoms in res. *[1..50],for model 18 is: 1.265
> Kabsch RMSD of backb atoms in res. *[1..50],for model 19 is: 1.253
> Kabsch RMSD of backb atoms in res. *[1..50],for model 20 is: 1.627
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[1..50], is: 1.164
> Range of RMSD values to reference struct. is 0.760 to 1.714
Text report of heavy atom RMSD for entire protein
> Kabsch RMSD of heavy atoms in res. *[1..50],for model 1 is: 1.792
> Kabsch RMSD of heavy atoms in res. *[1..50],for model 2 is: 1.731
> Kabsch RMSD of heavy atoms in res. *[1..50],for model 3 is: 2.442
> Kabsch RMSD of heavy atoms in res. *[1..50],for model 4 is: 2.199
> Kabsch RMSD of heavy atoms in res. *[1..50],for model 5 is: 2.372
> Kabsch RMSD of heavy atoms in res. *[1..50],for model 6 is: 2.182
> Kabsch RMSD of heavy atoms in res. *[1..50],for model 7 is: 1.498
> Kabsch RMSD of heavy atoms in res. *[1..50],for model 8 is: 1.995
> Kabsch RMSD of heavy atoms in res. *[1..50],for model 9 is: 1.892
> Kabsch RMSD of heavy atoms in res. *[1..50],for model 10 is: 1.348 (*)
> Kabsch RMSD of heavy atoms in res. *[1..50],for model 11 is: 1.847
> Kabsch RMSD of heavy atoms in res. *[1..50],for model 12 is: 1.524
> Kabsch RMSD of heavy atoms in res. *[1..50],for model 13 is: 1.417
> Kabsch RMSD of heavy atoms in res. *[1..50],for model 14 is: 2.144
> Kabsch RMSD of heavy atoms in res. *[1..50],for model 15 is: 1.684
> Kabsch RMSD of heavy atoms in res. *[1..50],for model 16 is: 1.544
> Kabsch RMSD of heavy atoms in res. *[1..50],for model 17 is: 1.752
> Kabsch RMSD of heavy atoms in res. *[1..50],for model 18 is: 2.135
> Kabsch RMSD of heavy atoms in res. *[1..50],for model 19 is: 2.056
> Kabsch RMSD of heavy atoms in res. *[1..50],for model 20 is: 2.428
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[1..50], is: 1.899
> Range of RMSD values to reference struct. is 1.348 to 2.442
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 0.5 0.5
All heavy atoms 1.9 0.9 0.9
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_R3Cons_em_bcr3_020.rin 0.0 820 residues |
| |
*| Ramachandran plot: 91.1% core 8.5% allow 0.3% gener 0.1% disall |
| |
+| All Ramachandrans: 10 labelled residues (out of 820) |
+| Chi1-chi2 plots: 3 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 -0.78
5 -0.76
6 -0.34
7 0.07
8 0.78
9 -0.44
10 -0.44
11 -0.76
12 0.11
13 -0.76
14 -0.25
17 -2.54
18 -0.60
19 -0.88
20 -0.20
21 -0.13
22 0.37
23 0.55
24 -0.52
25 0.22
26 -0.45
27 0.11
28 -0.72
29 -0.10
30 -0.40
31 -1.43
32 0.27
33 -0.24
34 -0.15
35 -0.17
36 -1.08
37 -0.37
38 -0.50
39 -1.06
40 -0.31
41 0.66
42 0.48
43 0.23
44 -0.89
45 -1.75
46 -1.60
#Reported_Model_Average -0.409
#Overall_Average_Reported -0.409
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 -0.21
5 -0.76
6 -0.08
7 0.29
8 0.81
9 -0.44
10 -0.28
11 -0.02
12 0.40
13 0.01
14 -0.03
17 -0.84
18 -0.60
19 0.16
20 0.32
21 0.04
22 0.56
23 0.70
24 -0.11
25 0.22
26 0.15
27 0.35
28 -0.18
29 -0.31
30 0.02
31 -1.34
32 0.40
33 0.21
34 -0.15
35 0.53
36 -1.08
37 0.14
38 0.25
39 -0.66
40 0.05
41 0.69
42 0.81
43 0.65
44 -0.53
45 -0.87
46 -0.56
#Reported_Model_Average -0.031
#Overall_Average_Reported -0.031
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 -0.52 0.59 0.59 0.59 0.14 0.59 -0.52 -0.52 0.59 0.59 -0.52 0.59 0.59 -0.52 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 -0.10 0.47 0.47 0.47 -0.10 0.47 0.47 -0.10 0.47 0.47 0.47 -0.10 0.47 0.47
8 0.51 0.51 0.23 0.51 0.51 0.23 0.51 0.23 0.51 0.23 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51
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 -0.41 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24
11 -0.76 -0.40 -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 -0.76 -0.76 -0.76 -0.76 -0.76
12 0.26 1.07 0.26 0.26 0.26 0.09 1.07 0.26 0.26 0.26 0.26 1.07 1.07 0.26 1.07 0.26 0.26 1.07 0.26 0.09
13 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68
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 -0.10 -0.10 -0.10 -0.10 0.47 -0.10 -0.10 0.47 -0.10 -0.10 -0.10 -0.10 0.47 -0.10 -0.10 -0.10 0.47 0.47 -0.10
18 0.59 0.64 0.64 0.64 0.64 0.59 0.64 0.64 0.64 0.64 0.64 0.64 0.59 0.64 -0.07 0.64 0.64 0.64 0.64 0.64
19 -0.37 -0.37 -0.37 -0.37 -0.37 -0.37 -0.37 -0.37 0.41 -0.37 -0.37 -0.37 -0.37 0.41 -0.37 -0.37 -0.37 -0.37 -0.37 -0.37
20 1.07 0.09 1.07 0.09 0.09 0.09 0.09 0.09 0.09 0.09 -0.35 0.09 -0.35 -0.35 -0.35 0.09 0.09 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 0.51 0.51 0.51 0.51 0.51 0.23 0.51 0.23 0.23 0.51 0.51 0.23 0.51 0.23 0.51 0.23 0.23 0.51
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 -0.49 -0.49 -0.49 -0.49 -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
31 0.34 0.34 0.34 0.51 0.34 0.51 0.51 0.34 0.34 0.34 0.34 0.51 0.34 0.34 0.34 0.34 0.34 0.51 0.34 0.34
32 0.25 0.25 -0.03 0.25 0.25 0.25 -0.03 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 -0.57 0.25
33 0.25 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 0.25 -0.03 -0.03 0.25 -0.03 -0.03 -0.03 -0.03 -0.03 0.25
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 0.41 0.51 0.41 0.51 0.51 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 -0.68 -0.76 -0.76 -0.76 -0.76 -0.76 -0.76 -0.76 -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 0.26 1.07 1.07 1.07 1.07 1.07 0.26 0.09 1.07 0.26 1.07 0.26 1.07
40 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
41 0.71 0.24 0.71 0.24 0.24 0.24 0.24 0.71 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.71 0.24 0.24
42 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
43 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 0.34 0.51
44 1.18 1.18 0.71 0.44 0.44 0.44 1.18 0.44 0.44 0.44 1.18 1.18 0.44 1.18 1.18 1.18 0.44 1.18 0.44 0.44
45 0.49 0.65 0.49 0.49 0.65 0.49 0.49 0.65 0.49 0.49 0.49 0.49 0.65 0.49 0.49 0.49 0.65 0.49 0.65 0.49
46 0.10 0.10 -0.12 -0.12 -0.12 -0.12 0.10 0.10 0.10 0.10 0.10 -0.12 -0.12 0.10 0.10 0.10 -0.12 -0.12 -0.12 0.10
#Reported_Model_Average 0.312 0.283 0.256 0.231 0.258 0.260 0.281 0.217 0.324 0.219 0.255 0.296 0.272 0.239 0.245 0.271 0.211 0.301 0.210 0.251
#Overall_Average_Reported 0.260
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 -0.52 0.59 0.59 0.59 0.14 0.59 -0.52 -0.52 0.59 0.59 -0.52 0.59 0.59 -0.52 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 -0.10 0.47 0.47 0.47 -0.10 0.47 0.47 -0.10 0.47 0.47 0.47 -0.10 0.47 0.47
8 0.51 0.51 0.23 0.51 0.51 0.23 0.51 0.23 0.51 0.23 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51
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 -0.41 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24
11 -0.76 -0.40 -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 -0.76 -0.76 -0.76 -0.76 -0.76
12 0.26 1.07 0.26 0.26 0.26 0.09 1.07 0.26 0.26 0.26 0.26 1.07 1.07 0.26 1.07 0.26 0.26 1.07 0.26 0.09
13 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68 -0.68
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 -0.10 -0.10 -0.10 -0.10 0.47 -0.10 -0.10 0.47 -0.10 -0.10 -0.10 -0.10 0.47 -0.10 -0.10 -0.10 0.47 0.47 -0.10
18 0.59 0.64 0.64 0.64 0.64 0.59 0.64 0.64 0.64 0.64 0.64 0.64 0.59 0.64 -0.07 0.64 0.64 0.64 0.64 0.64
19 -0.37 -0.37 -0.37 -0.37 -0.37 -0.37 -0.37 -0.37 0.41 -0.37 -0.37 -0.37 -0.37 0.41 -0.37 -0.37 -0.37 -0.37 -0.37 -0.37
20 1.07 0.09 1.07 0.09 0.09 0.09 0.09 0.09 0.09 0.09 -0.35 0.09 -0.35 -0.35 -0.35 0.09 0.09 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 0.51 0.51 0.51 0.51 0.51 0.23 0.51 0.23 0.23 0.51 0.51 0.23 0.51 0.23 0.51 0.23 0.23 0.51
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 -0.49 -0.49 -0.49 -0.49 -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
31 0.34 0.34 0.34 0.51 0.34 0.51 0.51 0.34 0.34 0.34 0.34 0.51 0.34 0.34 0.34 0.34 0.34 0.51 0.34 0.34
32 0.25 0.25 -0.03 0.25 0.25 0.25 -0.03 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 0.25 -0.57 0.25
33 0.25 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 0.25 -0.03 -0.03 0.25 -0.03 -0.03 -0.03 -0.03 -0.03 0.25
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 0.41 0.51 0.41 0.51 0.51 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 -0.68 -0.76 -0.76 -0.76 -0.76 -0.76 -0.76 -0.76 -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 0.26 1.07 1.07 1.07 1.07 1.07 0.26 0.09 1.07 0.26 1.07 0.26 1.07
40 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
41 0.71 0.24 0.71 0.24 0.24 0.24 0.24 0.71 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.24 0.71 0.24 0.24
42 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
43 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 0.34 0.51
44 1.18 1.18 0.71 0.44 0.44 0.44 1.18 0.44 0.44 0.44 1.18 1.18 0.44 1.18 1.18 1.18 0.44 1.18 0.44 0.44
45 0.49 0.65 0.49 0.49 0.65 0.49 0.49 0.65 0.49 0.49 0.49 0.49 0.65 0.49 0.49 0.49 0.65 0.49 0.65 0.49
46 0.10 0.10 -0.12 -0.12 -0.12 -0.12 0.10 0.10 0.10 0.10 0.10 -0.12 -0.12 0.10 0.10 0.10 -0.12 -0.12 -0.12 0.10
#Reported_Model_Average 0.312 0.283 0.256 0.231 0.258 0.260 0.281 0.217 0.324 0.219 0.255 0.296 0.272 0.239 0.245 0.271 0.211 0.301 0.210 0.251
#Overall_Average_Reported 0.260
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 0 0 0 0 0 0 0 0 0 2 2 0 2 0
5.000 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0
6.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
7.000 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0
8.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
9.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
10.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
11.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
12.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0
13.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
14.000 0 0 1 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 0
17.000 0 3 0 0 0 2 0 0 2 0 1 0 0 1 0 0 5 0 1 0
18.000 0 0 0 0 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0
19.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
20.000 1 0 0 0 0 1 0 1 1 0 1 0 0 1 0 0 0 0 0 0
21.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
22.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
23.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
24.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
25.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
26.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
27.000 1 0 1 1 0 1 0 2 2 1 2 0 2 2 1 0 0 1 0 0
28.000 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0
29.000 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0
30.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0
31.000 1 1 0 1 0 0 0 0 2 0 0 0 0 1 0 1 0 0 0 0
32.000 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0
33.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
34.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
35.000 1 1 0 1 0 0 0 0 1 0 0 0 0 0 0 1 0 0 1 0
36.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
37.000 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0
38.000 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0
39.000 0 1 1 1 2 1 1 1 1 1 1 0 1 0 1 0 0 1 4 1
40.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
41.000 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0
42.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
43.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
44.000 1 1 2 2 1 1 1 2 2 2 1 0 2 0 2 0 0 2 2 1
45.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
46.000 0 0 1 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0
#Reported_Model_Average 0.171 0.171 0.171 0.146 0.098 0.171 0.049 0.195 0.317 0.098 0.195 0.049 0.146 0.268 0.146 0.122 0.171 0.098 0.293 0.049
#Overall_Average_Reported 0.156
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 769:A 2 TYR O :A 2 TYR CD1 : -0.583: 0
: 769:A 47 ILE HB :A 4 MET 2HG : -0.485: 0
: 769:A 27 VAL 2HG2 :A 20 ILE 1HG1 : -0.476: 0
: 769:A 31 ASP 1HB :A 35 ASN 1HB : -0.467: 0
: 769:A 44 VAL 2HG2 :A 41 ARG HA : -0.430: 0
#sum2 ::6.50 clashscore : 6.50 clashscore B<40
#summary::769 atoms:769 atoms B<40:87352 potential dots:5460.0 A^2:5 bumps:5 bumps B<40:212.4 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 769:A 16 GLY O :A 17 LYS CB : -0.616: 0
: 769:A 17 LYS HA :A 17 LYS 1HD : -0.464: 0
: 769:A 31 ASP 1HB :A 35 ASN H : -0.469: 0
: 769:A 44 VAL HB :A 39 ILE 1HD1 : -0.458: 0
#sum2 ::5.20 clashscore : 5.20 clashscore B<40
#summary::769 atoms:769 atoms B<40:87362 potential dots:5460.0 A^2:4 bumps:4 bumps B<40:267.4 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 769:A 44 VAL 2HG2 :A 39 ILE 1HD1 : -0.574: 0
: 769:A 44 VAL 1HG2 :A 27 VAL 1HG2 : -0.436: 0
: 769:A 46 GLN 2HB :A 5 ALA 3HB : -0.426: 0
: 769:A 48 ILE H :A 47 ILE H : -0.418: 0
: 769:A 3 VAL HA :A 14 THR H : -0.418: 0
#sum2 ::6.50 clashscore : 6.50 clashscore B<40
#summary::769 atoms:769 atoms B<40:87398 potential dots:5462.0 A^2:5 bumps:5 bumps B<40:209.4 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 769:A 44 VAL 2HG2 :A 39 ILE 1HD1 : -0.565: 0
: 769:A 44 VAL 1HG2 :A 27 VAL 1HG2 : -0.476: 0
: 769:A 31 ASP 1HB :A 35 ASN 1HB : -0.465: 0
#sum2 ::3.90 clashscore : 3.90 clashscore B<40
#summary::769 atoms:769 atoms B<40:87377 potential dots:5461.0 A^2:3 bumps:3 bumps B<40:220.7 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 769:A 44 VAL 2HG2 :A 39 ILE 1HD1 : -0.601: 0
: 769:A 39 ILE 3HG2 :A 29 TYR CE2 : -0.450: 0
: 769:A 3 VAL HB :A 2 TYR O : -0.481: 0
#sum2 ::3.90 clashscore : 3.90 clashscore B<40
#summary::769 atoms:769 atoms B<40:87542 potential dots:5471.0 A^2:3 bumps:3 bumps B<40:224.2 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 769:A 27 VAL 2HG2 :A 20 ILE 1HG1 : -0.449: 0
: 769:A 17 LYS 2HB :A 16 GLY O : -0.436: 0
: 769:A 18 PRO 2HD :A 17 LYS HA : -0.400: 0
: 769:A 44 VAL HB :A 39 ILE 1HD1 : -0.401: 0
#sum2 ::5.20 clashscore : 5.20 clashscore B<40
#summary::769 atoms:769 atoms B<40:87385 potential dots:5462.0 A^2:4 bumps:4 bumps B<40:263.5 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 769:A 44 VAL HB :A 39 ILE 1HD1 : -0.440: 0
#sum2 ::1.30 clashscore : 1.30 clashscore B<40
#summary::769 atoms:769 atoms B<40:87399 potential dots:5462.0 A^2:1 bumps:1 bumps B<40:266.2 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 769:A 44 VAL 2HG2 :A 39 ILE 1HD1 : -0.562: 0
: 769:A 44 VAL 1HG2 :A 27 VAL 1HG2 : -0.502: 0
: 769:A 27 VAL 2HG2 :A 20 ILE 1HG1 : -0.442: 0
: 769:A 46 GLN 2HB :A 5 ALA 3HB : -0.416: 0
#sum2 ::5.20 clashscore : 5.20 clashscore B<40
#summary::769 atoms:769 atoms B<40:87327 potential dots:5458.0 A^2:4 bumps:4 bumps B<40:230.4 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 769:A 44 VAL 2HG2 :A 39 ILE 1HD1 : -0.582: 0
: 769:A 27 VAL 2HG2 :A 20 ILE 1HG1 : -0.447: 0
: 769:A 44 VAL 1HG2 :A 27 VAL 1HG2 : -0.441: 0
: 769:A 46 GLN 2HG :A 48 ILE 2HG1 : -0.580: 0
: 769:A 48 ILE HB :A 47 ILE O : -0.463: 0
: 769:A 17 LYS 1HG :A 17 LYS O : -0.551: 0
: 769:A 31 ASP 1HB :A 35 ASN H : -0.485: 0
: 769:A 14 THR HA :A 31 ASP HA : -0.438: 0
#sum2 ::10.40 clashscore : 10.40 clashscore B<40
#summary::769 atoms:769 atoms B<40:87426 potential dots:5464.0 A^2:8 bumps:8 bumps B<40:223.1 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 769:A 44 VAL 2HG2 :A 39 ILE 1HD1 : -0.538: 0
: 769:A 44 VAL 1HG2 :A 27 VAL 1HG2 : -0.429: 0
#sum2 ::2.60 clashscore : 2.60 clashscore B<40
#summary::769 atoms:769 atoms B<40:87335 potential dots:5458.0 A^2:2 bumps:2 bumps B<40:231.6 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 769:A 44 VAL 2HG2 :A 39 ILE 1HD1 : -0.505: 0
: 769:A 50 ARG 1HG :A 50 ARG O2 : -0.488: 0
: 769:A 27 VAL 2HG2 :A 20 ILE 1HG1 : -0.457: 0
: 769:A 17 LYS N :A 18 PRO CD : -0.457: 0
: 769:A 27 VAL O :A 38 GLN HA : -0.430: 0
#sum2 ::6.50 clashscore : 6.50 clashscore B<40
#summary::769 atoms:769 atoms B<40:87416 potential dots:5464.0 A^2:5 bumps:5 bumps B<40:247.7 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 769:A 7 LYS 2HB :A 7 LYS 1HE : -0.435: 0
#sum2 ::1.30 clashscore : 1.30 clashscore B<40
#summary::769 atoms:769 atoms B<40:87279 potential dots:5455.0 A^2:1 bumps:1 bumps B<40:230.7 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 769:A 44 VAL 2HG2 :A 39 ILE 1HD1 : -0.529: 0
: 769:A 44 VAL 1HG2 :A 27 VAL 1HG2 : -0.452: 0
: 769:A 38 GLN HA :A 27 VAL O : -0.407: 0
#sum2 ::3.90 clashscore : 3.90 clashscore B<40
#summary::769 atoms:769 atoms B<40:87413 potential dots:5463.0 A^2:3 bumps:3 bumps B<40:241 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 769:A 14 THR HA :A 31 ASP HA : -0.545: 0
: 769:A 50 ARG 1HG :A 50 ARG O2 : -0.481: 0
: 769:A 27 VAL 2HG2 :A 20 ILE 1HG1 : -0.461: 0
: 769:A 27 VAL 3HG2 :A 41 ARG HA : -0.421: 0
: 769:A 15 ASP 1HB :A 32 GLN HA : -0.447: 0
: 769:A 17 LYS N :A 18 PRO CD : -0.445: 0
: 769:A 37 MET O :A 28 SER HA : -0.412: 0
#sum2 ::9.10 clashscore : 9.10 clashscore B<40
#summary::769 atoms:769 atoms B<40:87278 potential dots:5455.0 A^2:7 bumps:7 bumps B<40:221.5 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 769:A 44 VAL 2HG2 :A 39 ILE 1HD1 : -0.509: 0
: 769:A 44 VAL 1HG2 :A 27 VAL 1HG2 : -0.467: 0
: 769:A 48 ILE 3HG2 :A 47 ILE 2HG2 : -0.447: 0
: 769:A 29 TYR 2HB :A 18 PRO 2HB : -0.426: 0
#sum2 ::5.20 clashscore : 5.20 clashscore B<40
#summary::769 atoms:769 atoms B<40:87512 potential dots:5470.0 A^2:4 bumps:4 bumps B<40:201.4 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 769:A 31 ASP 1HB :A 35 ASN 1HB : -0.548: 0
: 769:A 47 ILE 2HG2 :A 4 MET HA : -0.412: 0
: 769:A 12 ILE HB :A 4 MET 2HB : -0.411: 0
#sum2 ::3.90 clashscore : 3.90 clashscore B<40
#summary::769 atoms:769 atoms B<40:87222 potential dots:5451.0 A^2:3 bumps:3 bumps B<40:241.7 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 769:A 48 ILE 2HG2 :A 48 ILE O : -0.598: 0
: 769:A 17 LYS 1HG :A 17 LYS O : -0.554: 0
: 769:A 17 LYS 1HB :A 16 GLY O : -0.448: 0
: 769:A 17 LYS O :A 17 LYS CG : -0.413: 0
: 769:A 4 MET N :A 3 VAL 2HG1 : -0.488: 0
: 769:A 4 MET N :A 3 VAL CG1 : -0.422: 0
#sum2 ::7.80 clashscore : 7.80 clashscore B<40
#summary::769 atoms:769 atoms B<40:87418 potential dots:5464.0 A^2:6 bumps:6 bumps B<40:234.4 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 769:A 44 VAL 2HG2 :A 39 ILE 1HD1 : -0.568: 0
: 769:A 44 VAL 1HG2 :A 27 VAL 1HG2 : -0.423: 0
#sum2 ::2.60 clashscore : 2.60 clashscore B<40
#summary::769 atoms:769 atoms B<40:87422 potential dots:5464.0 A^2:2 bumps:2 bumps B<40:236.3 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 769:A 39 ILE 2HD1 :A 39 ILE C : -0.525: 0
: 769:A 44 VAL HB :A 39 ILE 1HD1 : -0.455: 0
: 769:A 39 ILE CD1 :A 44 VAL HB : -0.405: 0
: 769:A 17 LYS N :A 18 PRO CD : -0.514: 0
: 769:A 4 MET N :A 3 VAL 2HG1 : -0.482: 0
: 769:A 3 VAL CG1 :A 4 MET N : -0.462: 0
: 769:A 35 ASN O :A 30 HIS HA : -0.416: 0
#sum2 ::9.10 clashscore : 9.10 clashscore B<40
#summary::769 atoms:769 atoms B<40:87545 potential dots:5472.0 A^2:7 bumps:7 bumps B<40:199.5 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 769:A 44 VAL HB :A 39 ILE 1HD1 : -0.523: 0
#sum2 ::1.30 clashscore : 1.30 clashscore B<40
#summary::769 atoms:769 atoms B<40:87482 potential dots:5468.0 A^2:1 bumps:1 bumps B<40:240.1 score
Output from PDB validation software
Summary from PDB validation
May. 10, 03:29:24 2013
[ Text modified to reflect that this was run under PSVS - Aneerban Bhattacharya: Dec 2005 ]
The following checks were made on :
-----------------------------------------
CLOSE CONTACTS
==> Distances smaller than 2.2 Angstroms are considered as close contacts
for heavy atoms, 1.6 Angstroms for hydrogens.
none
DISTANCES AND ANGLES
We have checked your intra and intermolecular distances and angles with the
procedures currently in place at PDB:
==> Bond and angle checks are performed by first computing the average rms
error for all bonds and angles relative to standard values for nucleotide
units [L. Clowney et al., Geometric Parameters in Nucleic Acids: Nitrogenous
Bases, J.Am.Chem.Soc. 1996, 118, 509-518; A. Gelbin et al., Geometric
Parameters in Nucleic Acids: Sugar and Phosphate Constituents, J.Am.Chem.Soc.
1996, 118, 519-529] and amino acid units [R.A. Engh and R. Huber, Accurate
Bond and Angle Parameters for X-ray protein structure refinement, Acta
Crystallogr. 1991, A47, 392-400]. Any bond or angle which deviates from the
dictionary values by more than six times this computed rms error is
identified as an outlier.
*** Covalent Bond Lengths:
The RMS deviation for covalent bonds relative to the standard
dictionary is 0.011 Angstroms
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
------------------------------------------------------------------------
0.071 PRO A 18 14 CD - N 1.544 1.473
*** Covalent Angle Values:
The RMS deviation for covalent angles relative to the standard
dictionary is 0.8 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
--------------------------------------------------------------------------------
-4.9 ASP A 15 2 N - CA - C 106.3 111.2
5.7 LYS A 17 6 N - CA - C 116.9 111.2
-5.1 ASP A 15 15 N - CA - C 106.1 111.2
-4.7 ASP A 15 18 N - CA - C 106.5 111.2
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 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
HIS( 1 A 30) HD1
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
HIS( 2 A 30) HD1
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
HIS( 3 A 30) HD1
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
HIS( 4 A 30) HD1
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
HIS( 5 A 30) HD1
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
HIS( 6 A 30) HD1
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
HIS( 7 A 30) HD1
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
HIS( 8 A 30) HD1
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
HIS( 9 A 30) HD1
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
HIS( 10 A 30) HD1
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
HIS( 11 A 30) HD1
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
HIS( 12 A 30) HD1
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
HIS( 13 A 30) HD1
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
HIS( 14 A 30) HD1
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
HIS( 15 A 30) HD1
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
HIS( 16 A 30) HD1
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
HIS( 17 A 30) HD1
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
HIS( 18 A 30) HD1
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
HIS( 19 A 30) HD1
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
HIS( 20 A 30) HD1
ASP( 20 A 31) HD2
ASP( 20 A 42) HD2
ASP( 20 A 43) HD2
GLU( 20 A 49) HE2
==> The following residues have extra atoms:
RES MOD#C SEQ ATOMS
ARG( 1 A 50) O2
ARG( 2 A 50) O2
ARG( 3 A 50) O2
ARG( 4 A 50) O2
ARG( 5 A 50) O2
ARG( 6 A 50) O2
ARG( 7 A 50) O2
ARG( 8 A 50) O2
ARG( 9 A 50) O2
ARG( 10 A 50) O2
ARG( 11 A 50) O2
ARG( 12 A 50) O2
ARG( 13 A 50) O2
ARG( 14 A 50) O2
ARG( 15 A 50) O2
ARG( 16 A 50) O2
ARG( 17 A 50) O2
ARG( 18 A 50) O2
ARG( 19 A 50) O2
ARG( 20 A 50) O2
ER382A_R3Cons_em_bcr3.pdb: Missing KEYWDS records
ER382A_R3Cons_em_bcr3.pdb: Missing TITLE record