Detailed results of HR4527E_R3Cons_em_bcr3 by PSVS
Output from PDBStat
Constraints analysis
table of NOE constraints
# -------------- SUMMARY OF RESTRAINTS ---------------
# TOTAL NUMBER OF NOE RESTRAINTS : 2481
# INTRA-RESIDUE RESTRAINTS (I=J) : 559
# SEQUENTIAL RESTRAINTS (I-J)=1 : 599
# BACKBONE-BACKBONE : 108
# BACKBONE-SIDE CHAIN : 104
# SIDE CHAIN-SIDE CHAIN : 387
# MEDIUM RANGE RESTRAINTS 1<(I-J)<5 : 469
# BACKBONE-BACKBONE : 105
# BACKBONE-SIDE CHAIN : 101
# SIDE CHAIN-SIDE CHAIN : 263
# LONG RANGE RESTRAINTS (I-J)>=5 : 854
# TOTAL HYDROGEN BOND RESTRAINTS : 0
# LONG RANGE H-BOND RESTR. (I-J)>=5 : 0
# DISULFIDE RESTRAINTS : 0
# INTRA-CHAIN RESTRAINTS : 2481
# INTER-CHAIN RESTRAINTS : 0
# AMBIGUOUS RESTRAINTS : 0
# -----------------------------------------------------
# -----------------------------------------------------
# -----------------------------------------------------
# RES # INTRA INTER seq med lng InterChain
MET 1 0 0.0 0.0 0.0 0.0 0.0
GLY 2 0 0.0 0.0 0.0 0.0 0.0
HIS 3 0 0.0 0.0 0.0 0.0 0.0
HIS 4 0 0.0 0.0 0.0 0.0 0.0
HIS 5 0 0.0 0.0 0.0 0.0 0.0
HIS 6 0 0.0 0.0 0.0 0.0 0.0
HIS 7 0 0.0 0.0 0.0 0.0 0.0
HIS 8 0 0.0 0.0 0.0 0.0 0.0
SER 9 0 0.0 0.0 0.0 0.0 0.0
HIS 10 1 5.0 2.0 3.0 0.0 0.0
MET 11 10 14.0 7.5 0.0 6.5 0.0
LEU 12 10 26.5 11.0 8.0 7.5 0.0
THR 13 2 18.5 6.5 1.5 10.5 0.0
LYS 14 13 4.0 4.0 0.0 0.0 0.0
HIS 15 1 6.5 4.5 2.0 0.0 0.0
GLY 16 0 8.0 3.0 5.0 0.0 0.0
LYS 17 23 16.0 6.5 4.5 5.0 0.0
ASN 18 5 23.5 9.5 11.0 3.0 0.0
PRO 19 0 41.5 9.0 4.5 28.0 0.0
VAL 20 5 40.0 12.0 11.5 16.5 0.0
MET 21 10 26.0 11.5 14.5 0.0 0.0
GLU 22 8 32.5 7.0 13.0 12.5 0.0
LEU 23 12 35.5 6.5 12.5 16.5 0.0
ASN 24 7 19.0 6.5 9.0 3.5 0.0
GLU 25 7 14.0 8.5 5.5 0.0 0.0
LYS 26 29 28.5 8.5 9.5 10.5 0.0
ARG 27 12 30.0 8.5 7.5 14.0 0.0
ARG 28 8 13.0 11.0 2.0 0.0 0.0
GLY 29 0 9.0 9.0 0.0 0.0 0.0
LEU 30 8 31.5 9.0 9.0 13.5 0.0
LYS 31 15 18.5 11.5 4.0 3.0 0.0
TYR 32 6 47.0 10.0 2.5 34.5 0.0
GLU 33 5 21.0 9.0 7.0 5.0 0.0
LEU 34 11 38.5 12.5 7.0 19.0 0.0
ILE 35 11 46.5 14.0 3.0 29.5 0.0
SER 36 1 19.0 9.5 3.0 6.5 0.0
GLU 37 5 15.5 7.5 3.5 4.5 0.0
THR 38 2 13.5 7.0 0.5 6.0 0.0
GLY 39 0 3.5 3.0 0.0 0.5 0.0
GLY 40 0 2.0 0.5 1.5 0.0 0.0
SER 41 0 0.0 0.0 0.0 0.0 0.0
HIS 42 1 2.5 2.5 0.0 0.0 0.0
ASP 43 0 5.5 5.0 0.5 0.0 0.0
LYS 44 29 14.0 2.5 8.5 3.0 0.0
ARG 45 4 6.5 0.0 1.0 5.5 0.0
PHE 46 2 35.0 3.0 8.0 24.0 0.0
VAL 47 4 35.0 6.5 2.0 26.5 0.0
MET 48 11 61.5 7.0 0.5 54.0 0.0
GLU 49 6 46.5 10.5 1.0 35.0 0.0
VAL 50 5 48.5 11.0 3.5 34.0 0.0
GLU 51 9 40.5 10.0 6.5 24.0 0.0
VAL 52 4 41.0 9.5 11.5 20.0 0.0
ASP 53 2 17.0 6.0 5.0 6.0 0.0
GLY 54 0 12.0 5.5 6.5 0.0 0.0
GLN 55 14 29.5 8.0 16.0 5.5 0.0
LYS 56 20 37.5 10.0 4.0 23.5 0.0
PHE 57 5 58.5 8.5 5.5 44.5 0.0
GLN 58 15 39.0 7.5 2.0 29.5 0.0
GLY 59 0 21.5 8.0 0.0 13.5 0.0
ALA 60 1 20.5 7.5 0.5 12.5 0.0
GLY 61 0 16.0 4.0 1.5 10.5 0.0
SER 62 0 4.0 1.5 1.5 1.0 0.0
ASN 63 4 20.5 3.0 14.0 3.5 0.0
LYS 64 20 27.5 6.0 2.5 19.0 0.0
LYS 65 31 20.0 10.5 8.0 1.5 0.0
VAL 66 5 34.5 10.5 19.5 4.5 0.0
ALA 67 1 31.0 5.5 9.0 16.5 0.0
LYS 68 23 47.5 4.5 9.5 33.5 0.0
ALA 69 1 25.0 6.5 9.5 9.0 0.0
TYR 70 6 38.0 8.0 18.0 12.0 0.0
ALA 71 1 39.0 6.0 10.0 23.0 0.0
ALA 72 1 30.5 3.5 9.5 17.5 0.0
LEU 73 11 37.5 6.0 20.0 11.5 0.0
ALA 74 1 24.0 7.0 12.0 5.0 0.0
ALA 75 1 27.5 7.0 11.0 9.5 0.0
LEU 76 12 44.0 8.5 18.0 17.5 0.0
GLU 77 6 19.0 7.0 11.5 0.5 0.0
LYS 78 19 30.5 14.5 7.0 9.0 0.0
LEU 79 12 44.5 21.5 6.0 17.0 0.0
PHE 80 6 42.0 14.0 12.5 15.5 0.0
PRO 81 0 14.0 9.0 5.0 0.0 0.0
ASP 82 2 7.5 7.0 0.5 0.0 0.0
THR 83 3 12.5 9.5 3.0 0.0 0.0
PRO 84 0 11.0 11.0 0.0 0.0 0.0
LEU 85 10 9.0 8.0 1.0 0.0 0.0
ALA 86 1 6.5 6.0 0.5 0.0 0.0
LEU 87 11 6.5 6.5 0.0 0.0 0.0
ASP 88 3 7.5 7.0 0.5 0.0 0.0
ALA 89 1 3.5 3.5 0.0 0.0 0.0
ASN 90 2 1.5 1.5 0.0 0.0 0.0
LYS 91 6 0.5 0.5 0.0 0.0 0.0
# TOTAL 559 1922.0 599.0 469.0 854.0 0.0
# TOTAL NUMBER OF RESTRAINTS (CHECKING): 2481.0
List of conformationally-resticting NOE constraints
assign ((resid 10 and name HA )) ( (resid 11 and name HN )) 3.54 1.74 0.35
assign ((resid 10 and name HB2 )) ( (resid 11 and name HN )) 5.65 3.85 0.56
assign ((resid 10 and name HB1 )) ( (resid 11 and name HN )) 5.65 3.85 0.56
assign ((resid 10 and name HD2 )) ( (resid 11 and name HN )) 6.02 4.22 0.60
assign ((resid 11 and name HA )) ( (resid 12 and name HN )) 3.18 1.38 0.32
assign ((resid 11 and name HB2 )) ( (resid 12 and name HN )) 5.14 3.34 0.51
assign ((resid 11 and name HB1 )) ( (resid 12 and name HN )) 5.14 3.34 0.51
assign ((resid 12 and name HB2 )) ( (resid 13 and name HN )) 4.84 3.04 0.48
assign ((resid 12 and name HB1 )) ( (resid 13 and name HN )) 4.35 2.55 0.44
assign ((resid 12 and name HG )) ( (resid 13 and name HN )) 6.20 4.40 0.62
assign ((resid 15 and name HN )) ( (resid 16 and name HN )) 5.73 3.93 0.57
assign ((resid 15 and name HB1 )) ( (resid 16 and name HN )) 5.25 3.45 0.53
assign ((resid 17 and name HN )) ( (resid 18 and name HN )) 5.38 3.58 0.54
assign ((resid 17 and name HA )) ( (resid 18 and name HN )) 3.47 1.67 0.35
assign ((resid 17 and name HG2 )) ( (resid 18 and name HN )) 5.64 3.84 0.56
assign ((resid 19 and name HG2 )) ( (resid 20 and name HN )) 2.93 1.13 0.29
assign ((resid 19 and name HG1 )) ( (resid 20 and name HN )) 3.76 1.96 0.38
assign ((resid 19 and name HD2 )) ( (resid 20 and name HN )) 4.22 2.42 0.42
assign ((resid 19 and name HD1 )) ( (resid 20 and name HN )) 4.22 2.42 0.42
assign ((resid 20 and name HB )) ( (resid 21 and name HN )) 3.16 1.36 0.32
assign ((resid 20 and name HG1* )) ( (resid 21 and name HN )) 3.38 1.58 0.34
assign ((resid 21 and name HN )) ( (resid 22 and name HN )) 3.14 1.34 0.31
assign ((resid 21 and name HB2 )) ( (resid 22 and name HN )) 3.47 1.67 0.35
assign ((resid 22 and name HN )) ( (resid 25 and name HG1 )) 6.20 4.40 0.62
assign ((resid 22 and name HB1 )) ( (resid 23 and name HN )) 3.46 1.66 0.35
assign ((resid 22 and name HB2 )) ( (resid 23 and name HN )) 3.80 2.00 0.38
assign ((resid 22 and name HG2 )) ( (resid 23 and name HN )) 4.05 2.25 0.41
assign ((resid 22 and name HG1 )) ( (resid 23 and name HN )) 4.05 2.25 0.41
assign ((resid 23 and name HN )) ( (resid 24 and name HN )) 3.27 1.47 0.33
assign ((resid 23 and name HB1 )) ( (resid 24 and name HN )) 3.55 1.75 0.35
assign ((resid 23 and name HB2 )) ( (resid 24 and name HN )) 4.20 2.40 0.42
assign ((resid 23 and name HG )) ( (resid 24 and name HN )) 4.58 2.78 0.46
assign ((resid 23 and name HD2* )) ( (resid 24 and name HN )) 4.61 2.81 0.46
assign ((resid 24 and name HB1 )) ( (resid 25 and name HN )) 3.64 1.84 0.36
assign ((resid 24 and name HB2 )) ( (resid 25 and name HN )) 3.80 2.00 0.38
assign ((resid 25 and name HN )) ( (resid 26 and name HN )) 3.07 1.27 0.31
assign ((resid 25 and name HB2 )) ( (resid 26 and name HN )) 3.82 2.02 0.38
assign ((resid 25 and name HB1 )) ( (resid 26 and name HN )) 3.93 2.13 0.39
assign ((resid 25 and name HG1 )) ( (resid 26 and name HN )) 4.81 3.01 0.48
assign ((resid 26 and name HN )) ( (resid 27 and name HN )) 2.85 1.05 0.28
assign ((resid 26 and name HB1 )) ( (resid 27 and name HN )) 3.75 1.95 0.38
assign ((resid 27 and name HN )) ( (resid 30 and name HD1* )) 3.66 1.86 0.37
assign ((resid 26 and name HG1 )) ( (resid 27 and name HN )) 4.78 2.98 0.48
assign ((resid 27 and name HN )) ( (resid 30 and name HD2* )) 4.31 2.51 0.43
assign ((resid 27 and name HN )) ( (resid 28 and name HN )) 4.43 2.63 0.44
assign ((resid 27 and name HA )) ( (resid 28 and name HN )) 2.81 1.01 0.28
assign ((resid 27 and name HB1 )) ( (resid 28 and name HN )) 3.52 1.72 0.35
assign ((resid 27 and name HG2 )) ( (resid 28 and name HN )) 5.04 3.24 0.50
assign ((resid 28 and name HN )) ( (resid 30 and name HG )) 5.04 3.24 0.50
assign ((resid 27 and name HD1 )) ( (resid 28 and name HN )) 4.50 2.70 0.45
assign ((resid 28 and name HA )) ( (resid 29 and name HN )) 2.95 1.15 0.30
assign ((resid 28 and name HD2 )) ( (resid 29 and name HN )) 5.82 4.02 0.58
assign ((resid 28 and name HD1 )) ( (resid 29 and name HN )) 5.82 4.02 0.58
assign ((resid 30 and name HA )) ( (resid 31 and name HN )) 2.65 0.85 0.27
assign ((resid 30 and name HB1 )) ( (resid 31 and name HN )) 3.00 1.20 0.30
assign ((resid 30 and name HG )) ( (resid 31 and name HN )) 5.06 3.26 0.51
assign ((resid 30 and name HD1* )) ( (resid 31 and name HN )) 4.48 2.68 0.45
assign ((resid 31 and name HN )) ( (resid 32 and name HN )) 4.13 2.33 0.41
assign ((resid 31 and name HA )) ( (resid 32 and name HN )) 2.54 0.74 0.25
assign ((resid 31 and name HB1 )) ( (resid 32 and name HN )) 4.50 2.70 0.45
assign ((resid 31 and name HG2 )) ( (resid 32 and name HN )) 4.19 2.39 0.42
assign ((resid 31 and name HG1 )) ( (resid 32 and name HN )) 3.94 2.14 0.39
assign ((resid 32 and name HA )) ( (resid 33 and name HN )) 2.75 0.95 0.28
assign ((resid 32 and name HB2 )) ( (resid 33 and name HN )) 4.68 2.88 0.47
assign ((resid 32 and name HB1 )) ( (resid 33 and name HN )) 4.27 2.47 0.43
assign ((resid 32 and name HD* )) ( (resid 33 and name HN )) 4.84 3.04 0.48
assign ((resid 33 and name HA )) ( (resid 34 and name HN )) 2.67 0.87 0.27
assign ((resid 33 and name HB2 )) ( (resid 34 and name HN )) 3.06 1.26 0.31
assign ((resid 33 and name HB1 )) ( (resid 34 and name HN )) 3.85 2.05 0.38
assign ((resid 33 and name HG1 )) ( (resid 34 and name HN )) 4.13 2.33 0.41
assign ((resid 33 and name HG2 )) ( (resid 34 and name HN )) 4.05 2.25 0.41
assign ((resid 34 and name HA )) ( (resid 35 and name HN )) 2.91 1.11 0.29
assign ((resid 34 and name HB1 )) ( (resid 35 and name HN )) 4.47 2.67 0.45
assign ((resid 34 and name HB2 )) ( (resid 35 and name HN )) 4.39 2.59 0.44
assign ((resid 34 and name HG )) ( (resid 35 and name HN )) 3.97 2.17 0.40
assign ((resid 34 and name HD2* )) ( (resid 35 and name HN )) 4.52 2.72 0.45
assign ((resid 34 and name HD1* )) ( (resid 35 and name HN )) 3.31 1.51 0.33
assign ((resid 35 and name HN )) ( (resid 35 and name HG12 )) 3.50 1.70 0.35
assign ((resid 35 and name HN )) ( (resid 36 and name HN )) 2.90 1.10 0.29
assign ((resid 35 and name HB )) ( (resid 36 and name HN )) 3.14 1.34 0.31
assign ((resid 36 and name HN )) ( (resid 47 and name HG2* )) 4.81 3.01 0.48
assign ((resid 35 and name HG11 )) ( (resid 36 and name HN )) 4.64 2.84 0.46
assign ((resid 34 and name HD1* )) ( (resid 36 and name HN )) 3.30 1.50 0.33
assign ((resid 36 and name HB2 )) ( (resid 37 and name HN )) 4.23 2.43 0.42
assign ((resid 37 and name HA )) ( (resid 38 and name HN )) 2.98 1.18 0.30
assign ((resid 37 and name HB1 )) ( (resid 38 and name HN )) 4.59 2.79 0.46
assign ((resid 37 and name HG2 )) ( (resid 38 and name HN )) 5.23 3.43 0.52
assign ((resid 37 and name HB2 )) ( (resid 38 and name HN )) 4.59 2.79 0.46
assign ((resid 37 and name HG1 )) ( (resid 38 and name HN )) 5.23 3.43 0.52
assign ((resid 43 and name HA )) ( (resid 44 and name HN )) 3.56 1.76 0.36
assign ((resid 43 and name HB2 )) ( (resid 44 and name HN )) 4.93 3.13 0.49
assign ((resid 46 and name HA )) ( (resid 47 and name HN )) 2.81 1.01 0.28
assign ((resid 46 and name HB1 )) ( (resid 47 and name HN )) 3.59 1.79 0.36
assign ((resid 46 and name HB2 )) ( (resid 47 and name HN )) 4.18 2.38 0.42
assign ((resid 46 and name HD* )) ( (resid 47 and name HN )) 4.44 2.64 0.44
assign ((resid 47 and name HN )) ( (resid 48 and name HN )) 4.49 2.69 0.45
assign ((resid 47 and name HA )) ( (resid 48 and name HN )) 2.75 0.95 0.28
assign ((resid 47 and name HG1* )) ( (resid 48 and name HN )) 3.15 1.35 0.32
assign ((resid 48 and name HA )) ( (resid 49 and name HN )) 2.91 1.11 0.29
assign ((resid 48 and name HB1 )) ( (resid 49 and name HN )) 3.40 1.60 0.34
assign ((resid 48 and name HB2 )) ( (resid 49 and name HN )) 3.63 1.83 0.36
assign ((resid 48 and name HG1 )) ( (resid 49 and name HN )) 5.14 3.34 0.51
assign ((resid 48 and name HG2 )) ( (resid 49 and name HN )) 4.99 3.19 0.50
assign ((resid 49 and name HN )) ( (resid 50 and name HN )) 4.61 2.81 0.46
assign ((resid 49 and name HA )) ( (resid 50 and name HN )) 2.78 0.98 0.28
assign ((resid 49 and name HB1 )) ( (resid 50 and name HN )) 4.23 2.43 0.42
assign ((resid 49 and name HG1 )) ( (resid 50 and name HN )) 3.30 1.50 0.33
assign ((resid 49 and name HG2 )) ( (resid 50 and name HN )) 3.46 1.66 0.35
assign ((resid 50 and name HN )) ( (resid 51 and name HN )) 4.38 2.58 0.44
assign ((resid 50 and name HA )) ( (resid 51 and name HN )) 2.70 0.90 0.27
assign ((resid 50 and name HB )) ( (resid 51 and name HN )) 4.39 2.59 0.44
assign ((resid 50 and name HG1* )) ( (resid 51 and name HN )) 4.17 2.37 0.42
assign ((resid 50 and name HG2* )) ( (resid 51 and name HN )) 2.90 1.10 0.29
assign ((resid 51 and name HA )) ( (resid 52 and name HN )) 2.74 0.94 0.27
assign ((resid 51 and name HB2 )) ( (resid 52 and name HN )) 4.54 2.74 0.45
assign ((resid 51 and name HB1 )) ( (resid 52 and name HN )) 4.54 2.74 0.45
assign ((resid 51 and name HG2 )) ( (resid 52 and name HN )) 4.23 2.43 0.42
assign ((resid 51 and name HG1 )) ( (resid 52 and name HN )) 4.23 2.43 0.42
assign ((resid 52 and name HN )) ( (resid 53 and name HN )) 4.25 2.45 0.43
assign ((resid 52 and name HA )) ( (resid 53 and name HN )) 2.54 0.74 0.25
assign ((resid 52 and name HB )) ( (resid 53 and name HN )) 4.55 2.75 0.46
assign ((resid 52 and name HG1* )) ( (resid 53 and name HN )) 3.01 1.21 0.30
assign ((resid 53 and name HA )) ( (resid 54 and name HN )) 3.19 1.39 0.32
assign ((resid 53 and name HB2 )) ( (resid 54 and name HN )) 4.72 2.92 0.47
assign ((resid 53 and name HB1 )) ( (resid 54 and name HN )) 4.72 2.92 0.47
assign ((resid 55 and name HA )) ( (resid 56 and name HN )) 2.59 0.79 0.26
assign ((resid 55 and name HB1 )) ( (resid 56 and name HN )) 3.66 1.86 0.37
assign ((resid 21 and name HB1 )) ( (resid 22 and name HN )) 4.09 2.29 0.41
assign ((resid 56 and name HN )) ( (resid 57 and name HN )) 4.62 2.82 0.46
assign ((resid 56 and name HB2 )) ( (resid 57 and name HN )) 4.36 2.56 0.44
assign ((resid 12 and name HB1 )) ( (resid 18 and name HN )) 3.93 2.13 0.39
assign ((resid 56 and name HB1 )) ( (resid 57 and name HN )) 4.34 2.54 0.43
assign ((resid 56 and name HG1 )) ( (resid 57 and name HN )) 4.60 2.80 0.46
assign ((resid 56 and name HG2 )) ( (resid 57 and name HN )) 5.26 3.46 0.53
assign ((resid 57 and name HN )) ( (resid 71 and name HB* )) 4.90 3.10 0.49
assign ((resid 57 and name HB1 )) ( (resid 58 and name HN )) 4.05 2.25 0.41
assign ((resid 57 and name HB2 )) ( (resid 58 and name HN )) 4.45 2.65 0.44
assign ((resid 57 and name HD* )) ( (resid 58 and name HN )) 4.39 2.59 0.44
assign ((resid 58 and name HA )) ( (resid 59 and name HN )) 2.77 0.97 0.28
assign ((resid 58 and name HB1 )) ( (resid 59 and name HN )) 3.33 1.53 0.33
assign ((resid 58 and name HG1 )) ( (resid 59 and name HN )) 4.37 2.57 0.44
assign ((resid 58 and name HG2 )) ( (resid 59 and name HN )) 4.21 2.41 0.42
assign ((resid 59 and name HA1 )) ( (resid 60 and name HN )) 3.16 1.36 0.32
assign ((resid 59 and name HA2 )) ( (resid 60 and name HN )) 2.86 1.06 0.29
assign ((resid 60 and name HA )) ( (resid 61 and name HN )) 3.06 1.26 0.31
assign ((resid 62 and name HN )) ( (resid 63 and name HN )) 4.00 2.20 0.40
assign ((resid 63 and name HB2 )) ( (resid 64 and name HN )) 4.41 2.61 0.44
assign ((resid 64 and name HB2 )) ( (resid 65 and name HN )) 3.67 1.87 0.37
assign ((resid 65 and name HN )) ( (resid 66 and name HN )) 2.99 1.19 0.30
assign ((resid 65 and name HB2 )) ( (resid 66 and name HN )) 3.06 1.26 0.31
assign ((resid 65 and name HB1 )) ( (resid 66 and name HN )) 3.62 1.82 0.36
assign ((resid 65 and name HG2 )) ( (resid 66 and name HN )) 4.81 3.01 0.48
assign ((resid 65 and name HG1 )) ( (resid 66 and name HN )) 4.81 3.01 0.48
assign ((resid 87 and name HB2 )) ( (resid 88 and name HN )) 4.28 2.48 0.43
assign ((resid 63 and name HB1 )) ( (resid 66 and name HN )) 5.40 3.60 0.54
assign ((resid 63 and name HB2 )) ( (resid 66 and name HN )) 5.40 3.60 0.54
assign ((resid 67 and name HN )) ( (resid 68 and name HN )) 3.13 1.33 0.31
assign ((resid 68 and name HB2 )) ( (resid 69 and name HN )) 3.39 1.59 0.34
assign ((resid 68 and name HB1 )) ( (resid 69 and name HN )) 3.51 1.71 0.35
assign ((resid 69 and name HN )) ( (resid 70 and name HN )) 3.13 1.33 0.31
assign ((resid 69 and name HB* )) ( (resid 70 and name HN )) 2.94 1.14 0.29
assign ((resid 70 and name HB2 )) ( (resid 71 and name HN )) 3.74 1.94 0.37
assign ((resid 70 and name HB1 )) ( (resid 71 and name HN )) 3.82 2.02 0.38
assign ((resid 70 and name HD* )) ( (resid 71 and name HN )) 4.96 3.16 0.50
assign ((resid 71 and name HN )) ( (resid 72 and name HN )) 3.02 1.22 0.30
assign ((resid 72 and name HN )) ( (resid 72 and name HB* )) 2.63 0.83 0.26
assign ((resid 72 and name HB* )) ( (resid 73 and name HN )) 3.18 1.38 0.32
assign ((resid 73 and name HN )) ( (resid 74 and name HN )) 3.20 1.40 0.32
assign ((resid 74 and name HN )) ( (resid 74 and name HB* )) 2.63 0.83 0.26
assign ((resid 73 and name HB2 )) ( (resid 74 and name HN )) 3.48 1.68 0.35
assign ((resid 73 and name HD1* )) ( (resid 74 and name HN )) 4.83 3.03 0.48
assign ((resid 73 and name HD2* )) ( (resid 74 and name HN )) 4.83 3.03 0.48
assign ((resid 74 and name HN )) ( (resid 75 and name HN )) 3.00 1.20 0.30
assign ((resid 74 and name HB* )) ( (resid 75 and name HN )) 2.92 1.12 0.29
assign ((resid 76 and name HN )) ( (resid 77 and name HN )) 3.46 1.66 0.35
assign ((resid 73 and name HA )) ( (resid 77 and name HN )) 4.42 2.62 0.44
assign ((resid 76 and name HB1 )) ( (resid 77 and name HN )) 3.84 2.04 0.38
assign ((resid 76 and name HG )) ( (resid 77 and name HN )) 5.03 3.23 0.50
assign ((resid 76 and name HD1* )) ( (resid 77 and name HN )) 4.69 2.89 0.47
assign ((resid 77 and name HN )) ( (resid 78 and name HN )) 3.33 1.53 0.33
assign ((resid 77 and name HB2 )) ( (resid 78 and name HN )) 3.39 1.59 0.34
assign ((resid 78 and name HN )) ( (resid 79 and name HN )) 2.90 1.10 0.29
assign ((resid 78 and name HB2 )) ( (resid 79 and name HN )) 3.78 1.98 0.38
assign ((resid 78 and name HB1 )) ( (resid 79 and name HN )) 3.29 1.49 0.33
assign ((resid 78 and name HD2 )) ( (resid 79 and name HN )) 3.90 2.10 0.39
assign ((resid 78 and name HD1 )) ( (resid 79 and name HN )) 4.63 2.83 0.46
assign ((resid 79 and name HN )) ( (resid 80 and name HN )) 2.95 1.15 0.30
assign ((resid 79 and name HB2 )) ( (resid 80 and name HN )) 3.75 1.95 0.38
assign ((resid 79 and name HB1 )) ( (resid 80 and name HN )) 4.08 2.28 0.41
assign ((resid 79 and name HG )) ( (resid 80 and name HN )) 4.42 2.62 0.44
assign ((resid 81 and name HB2 )) ( (resid 82 and name HN )) 4.07 2.27 0.41
assign ((resid 81 and name HB1 )) ( (resid 82 and name HN )) 4.07 2.27 0.41
assign ((resid 81 and name HG2 )) ( (resid 82 and name HN )) 4.14 2.34 0.41
assign ((resid 81 and name HG1 )) ( (resid 82 and name HN )) 4.14 2.34 0.41
assign ((resid 81 and name HD1 )) ( (resid 82 and name HN )) 4.91 3.11 0.49
assign ((resid 81 and name HD2 )) ( (resid 82 and name HN )) 4.95 3.15 0.49
assign ((resid 82 and name HN )) ( (resid 83 and name HN )) 3.50 1.70 0.35
assign ((resid 82 and name HA )) ( (resid 83 and name HN )) 3.09 1.29 0.31
assign ((resid 84 and name HA )) ( (resid 85 and name HN )) 2.83 1.03 0.28
assign ((resid 84 and name HB2 )) ( (resid 85 and name HN )) 4.56 2.76 0.46
assign ((resid 85 and name HA )) ( (resid 86 and name HN )) 2.66 0.86 0.27
assign ((resid 85 and name HB2 )) ( (resid 86 and name HN )) 4.19 2.39 0.42
assign ((resid 85 and name HB1 )) ( (resid 86 and name HN )) 4.19 2.39 0.42
assign ((resid 85 and name HD1* )) ( (resid 86 and name HN )) 4.66 2.86 0.47
assign ((resid 85 and name HD2* )) ( (resid 86 and name HN )) 4.86 3.06 0.49
assign ((resid 86 and name HA )) ( (resid 87 and name HN )) 2.80 1.00 0.28
assign ((resid 86 and name HB* )) ( (resid 87 and name HN )) 3.78 1.98 0.38
assign ((resid 87 and name HA )) ( (resid 88 and name HN )) 3.50 1.70 0.35
assign ((resid 87 and name HB1 )) ( (resid 88 and name HN )) 4.28 2.48 0.43
assign ((resid 22 and name HN )) ( (resid 76 and name HD1* )) 5.03 3.23 0.50
assign ((resid 87 and name HD2* )) ( (resid 88 and name HN )) 5.54 3.74 0.55
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assign ((resid 17 and name HB* )) ( (resid 18 and name HN )) 4.15 2.35 0.42
assign ((resid 17 and name HB* )) ( (resid 21 and name HE* )) 4.26 2.46 0.43
assign ((resid 17 and name HB* )) ( (resid 22 and name HN )) 5.25 3.45 0.53
assign ((resid 17 and name HB* )) ( (resid 22 and name HA )) 5.12 3.32 0.51
assign ((resid 17 and name HB* )) ( (resid 22 and name HB2 )) 4.13 2.33 0.41
assign ((resid 17 and name HG* )) ( (resid 17 and name HE* )) 3.22 1.42 0.32
assign ((resid 17 and name HG* )) ( (resid 18 and name HN )) 4.77 2.97 0.48
assign ((resid 17 and name HD* )) ( (resid 18 and name HN )) 6.00 4.20 0.60
assign ((resid 17 and name HD* )) ( (resid 21 and name HE* )) 5.01 3.21 0.50
assign ((resid 18 and name HN )) ( (resid 19 and name HD* )) 4.79 2.99 0.48
assign ((resid 18 and name HA )) ( (resid 18 and name HD2* )) 4.27 2.47 0.43
assign ((resid 18 and name HA )) ( (resid 19 and name HD* )) 3.10 1.30 0.31
assign ((resid 18 and name HB2 )) ( (resid 18 and name HD2* )) 3.54 1.74 0.35
assign ((resid 18 and name HB2 )) ( (resid 19 and name HD* )) 5.34 3.54 0.53
assign ((resid 18 and name HB2 )) ( (resid 21 and name HG* )) 4.36 2.56 0.44
assign ((resid 18 and name HB1 )) ( (resid 19 and name HD* )) 4.60 2.80 0.46
assign ((resid 18 and name HD2* )) ( (resid 19 and name HD* )) 4.93 3.13 0.49
assign ((resid 18 and name HD2* )) ( (resid 20 and name HN )) 5.69 3.89 0.57
assign ((resid 18 and name HD2* )) ( (resid 20 and name HG2* )) 4.25 2.45 0.43
assign ((resid 18 and name HD2* )) ( (resid 21 and name HG* )) 5.08 3.28 0.51
assign ((resid 18 and name HD2* )) ( (resid 69 and name HB* )) 5.80 4.00 0.58
assign ((resid 19 and name HA )) ( (resid 22 and name HG* )) 4.55 2.75 0.46
assign ((resid 19 and name HD* )) ( (resid 20 and name HN )) 3.63 1.83 0.36
assign ((resid 19 and name HD* )) ( (resid 20 and name HG2* )) 4.51 2.71 0.45
assign ((resid 19 and name HD* )) ( (resid 69 and name HB* )) 3.46 1.66 0.35
assign ((resid 19 and name HD* )) ( (resid 73 and name HD2* )) 5.16 3.36 0.52
assign ((resid 19 and name HD* )) ( (resid 76 and name HD1* )) 5.46 3.66 0.55
assign ((resid 20 and name HN )) ( (resid 21 and name HG* )) 5.00 3.20 0.50
assign ((resid 20 and name HG1* )) ( (resid 21 and name HG* )) 4.19 2.39 0.42
assign ((resid 20 and name HG2* )) ( (resid 21 and name HG* )) 5.25 3.45 0.53
assign ((resid 21 and name HG* )) ( (resid 21 and name HE* )) 2.96 1.16 0.30
assign ((resid 21 and name HG* )) ( (resid 22 and name HN )) 4.06 2.26 0.41
assign ((resid 22 and name HN )) ( (resid 22 and name HG* )) 4.07 2.27 0.41
assign ((resid 22 and name HA )) ( (resid 22 and name HG* )) 3.05 1.25 0.31
assign ((resid 22 and name HG* )) ( (resid 23 and name HN )) 3.51 1.71 0.35
assign ((resid 22 and name HG* )) ( (resid 26 and name HB2 )) 4.32 2.52 0.43
assign ((resid 22 and name HG* )) ( (resid 26 and name HG2 )) 5.99 4.19 0.60
assign ((resid 22 and name HG* )) ( (resid 26 and name HG1 )) 5.12 3.32 0.51
assign ((resid 22 and name HG* )) ( (resid 26 and name HD* )) 4.06 2.26 0.41
assign ((resid 22 and name HG* )) ( (resid 26 and name HE* )) 4.87 3.07 0.49
assign ((resid 22 and name HG* )) ( (resid 76 and name HD1* )) 3.84 2.04 0.38
assign ((resid 22 and name HG* )) ( (resid 76 and name HD2* )) 3.39 1.59 0.34
assign ((resid 23 and name HA )) ( (resid 26 and name HD* )) 4.78 2.98 0.48
assign ((resid 23 and name HD1* )) ( (resid 27 and name HD* )) 6.00 4.20 0.60
assign ((resid 25 and name HN )) ( (resid 26 and name HD* )) 6.00 4.20 0.60
assign ((resid 26 and name HN )) ( (resid 26 and name HD* )) 3.82 2.02 0.38
assign ((resid 26 and name HA )) ( (resid 26 and name HD* )) 3.13 1.33 0.31
assign ((resid 26 and name HA )) ( (resid 26 and name HE* )) 4.99 3.19 0.50
assign ((resid 26 and name HB2 )) ( (resid 26 and name HE* )) 5.44 3.64 0.54
assign ((resid 26 and name HG2 )) ( (resid 26 and name HD* )) 2.51 0.71 0.25
assign ((resid 26 and name HG2 )) ( (resid 26 and name HE* )) 3.71 1.91 0.37
assign ((resid 26 and name HG1 )) ( (resid 26 and name HE* )) 3.58 1.78 0.36
assign ((resid 26 and name HD* )) ( (resid 80 and name HB1 )) 6.00 4.20 0.60
assign ((resid 26 and name HE* )) ( (resid 76 and name HD2* )) 4.13 2.33 0.41
assign ((resid 26 and name HE* )) ( (resid 80 and name HB2 )) 5.12 3.32 0.51
assign ((resid 26 and name HE* )) ( (resid 80 and name HB1 )) 4.39 2.59 0.44
assign ((resid 26 and name HE* )) ( (resid 80 and name HD* )) 4.38 2.58 0.44
assign ((resid 26 and name HE* )) ( (resid 80 and name HE* )) 4.90 3.10 0.49
assign ((resid 27 and name HN )) ( (resid 27 and name HD* )) 4.98 3.18 0.50
assign ((resid 27 and name HA )) ( (resid 27 and name HD* )) 3.45 1.65 0.34
assign ((resid 27 and name HB2 )) ( (resid 27 and name HD* )) 3.52 1.72 0.35
assign ((resid 27 and name HB1 )) ( (resid 27 and name HD* )) 3.43 1.63 0.34
assign ((resid 27 and name HD* )) ( (resid 28 and name HN )) 3.75 1.95 0.38
assign ((resid 27 and name HD* )) ( (resid 30 and name HD1* )) 6.00 4.20 0.60
assign ((resid 27 and name HD* )) ( (resid 30 and name HD2* )) 4.45 2.65 0.44
assign ((resid 27 and name HD* )) ( (resid 52 and name HG1* )) 4.01 2.21 0.40
assign ((resid 27 and name HD* )) ( (resid 79 and name HD1* )) 5.61 3.81 0.56
assign ((resid 27 and name HD* )) ( (resid 80 and name HZ )) 5.22 3.42 0.52
assign ((resid 27 and name HE )) ( (resid 53 and name HB* )) 4.32 2.52 0.43
assign ((resid 28 and name HN )) ( (resid 28 and name HB* )) 2.71 0.91 0.27
assign ((resid 28 and name HN )) ( (resid 28 and name HG* )) 2.98 1.18 0.30
assign ((resid 28 and name HA )) ( (resid 28 and name HG* )) 3.56 1.76 0.36
assign ((resid 28 and name HB* )) ( (resid 28 and name HD* )) 3.34 1.54 0.33
assign ((resid 28 and name HB* )) ( (resid 29 and name HN )) 3.38 1.58 0.34
assign ((resid 28 and name HB* )) ( (resid 29 and name HA* )) 3.96 2.16 0.40
assign ((resid 28 and name HG* )) ( (resid 29 and name HN )) 4.69 2.89 0.47
assign ((resid 28 and name HG* )) ( (resid 29 and name HA* )) 5.79 3.99 0.58
assign ((resid 28 and name HD* )) ( (resid 29 and name HN )) 5.01 3.21 0.50
assign ((resid 29 and name HA* )) ( (resid 30 and name HB2 )) 5.99 4.19 0.60
assign ((resid 29 and name HA* )) ( (resid 30 and name HD2* )) 5.09 3.29 0.51
assign ((resid 31 and name HA )) ( (resid 31 and name HD* )) 4.58 2.78 0.46
assign ((resid 31 and name HA )) ( (resid 31 and name HE* )) 5.41 3.61 0.54
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assign ((resid 31 and name HB1 )) ( (resid 31 and name HE* )) 4.63 2.83 0.46
assign ((resid 31 and name HG1 )) ( (resid 31 and name HE* )) 3.56 1.76 0.36
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assign ((resid 34 and name HD1* )) ( (resid 36 and name HB* )) 4.73 2.93 0.47
assign ((resid 34 and name HD1* )) ( (resid 37 and name HB* )) 3.89 2.09 0.39
assign ((resid 34 and name HD1* )) ( (resid 37 and name HG* )) 4.70 2.90 0.47
assign ((resid 34 and name HD1* )) ( (resid 64 and name HG* )) 3.90 2.10 0.39
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assign ((resid 34 and name HD2* )) ( (resid 37 and name HB* )) 3.27 1.47 0.33
assign ((resid 34 and name HD2* )) ( (resid 37 and name HG* )) 4.78 2.98 0.48
assign ((resid 34 and name HD2* )) ( (resid 64 and name HE* )) 4.40 2.60 0.44
assign ((resid 35 and name HB )) ( (resid 36 and name HB* )) 4.95 3.15 0.49
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assign ((resid 36 and name HN )) ( (resid 36 and name HB* )) 3.39 1.59 0.34
assign ((resid 36 and name HB* )) ( (resid 37 and name HN )) 3.67 1.87 0.37
assign ((resid 36 and name HB* )) ( (resid 37 and name HB* )) 5.34 3.54 0.53
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assign ((resid 36 and name HB* )) ( (resid 47 and name HB )) 3.21 1.41 0.32
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assign ((resid 37 and name HA )) ( (resid 37 and name HG* )) 3.59 1.79 0.36
assign ((resid 37 and name HB* )) ( (resid 38 and name HN )) 3.96 2.16 0.40
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assign ((resid 38 and name HN )) ( (resid 44 and name HD* )) 5.09 3.29 0.51
assign ((resid 38 and name HN )) ( (resid 45 and name HB* )) 5.16 3.36 0.52
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assign ((resid 38 and name HB )) ( (resid 39 and name HA* )) 5.73 3.93 0.57
assign ((resid 38 and name HB )) ( (resid 44 and name HD* )) 6.00 4.20 0.60
assign ((resid 38 and name HB )) ( (resid 45 and name HB* )) 6.00 4.20 0.60
assign ((resid 38 and name HG2* )) ( (resid 45 and name HB* )) 4.07 2.27 0.41
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assign ((resid 39 and name HA* )) ( (resid 40 and name HN )) 2.96 1.16 0.30
assign ((resid 39 and name HA* )) ( (resid 44 and name HA )) 4.02 2.22 0.40
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assign ((resid 43 and name HB* )) ( (resid 44 and name HN )) 4.34 2.54 0.43
assign ((resid 44 and name HN )) ( (resid 44 and name HB* )) 3.15 1.35 0.32
assign ((resid 44 and name HN )) ( (resid 44 and name HG* )) 3.70 1.90 0.37
assign ((resid 44 and name HN )) ( (resid 44 and name HD* )) 4.34 2.54 0.43
assign ((resid 44 and name HA )) ( (resid 44 and name HG* )) 3.41 1.61 0.34
assign ((resid 44 and name HA )) ( (resid 44 and name HD* )) 3.20 1.40 0.32
assign ((resid 44 and name HA )) ( (resid 44 and name HE* )) 4.70 2.90 0.47
assign ((resid 44 and name HB* )) ( (resid 44 and name HD* )) 3.04 1.24 0.30
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assign ((resid 44 and name HB* )) ( (resid 46 and name HD* )) 4.95 3.15 0.49
assign ((resid 44 and name HB* )) ( (resid 46 and name HE* )) 4.28 2.48 0.43
assign ((resid 44 and name HB* )) ( (resid 46 and name HZ )) 5.52 3.72 0.55
assign ((resid 44 and name HB* )) ( (resid 62 and name HA )) 6.00 4.20 0.60
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assign ((resid 44 and name HG* )) ( (resid 44 and name HE* )) 3.15 1.35 0.32
assign ((resid 44 and name HG* )) ( (resid 46 and name HE* )) 3.93 2.13 0.39
assign ((resid 44 and name HG* )) ( (resid 46 and name HZ )) 5.35 3.55 0.54
assign ((resid 44 and name HD* )) ( (resid 46 and name HE* )) 4.27 2.47 0.43
assign ((resid 44 and name HD* )) ( (resid 46 and name HZ )) 4.30 2.50 0.43
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assign ((resid 44 and name HE* )) ( (resid 46 and name HZ )) 4.53 2.73 0.45
assign ((resid 45 and name HA )) ( (resid 45 and name HD* )) 4.94 3.14 0.49
assign ((resid 45 and name HB* )) ( (resid 45 and name HD* )) 3.01 1.21 0.30
assign ((resid 45 and name HG* )) ( (resid 47 and name HG2* )) 3.45 1.65 0.34
assign ((resid 45 and name HD* )) ( (resid 47 and name HG2* )) 4.72 2.92 0.47
assign ((resid 45 and name HD* )) ( (resid 60 and name HB* )) 4.25 2.45 0.43
assign ((resid 46 and name HB2 )) ( (resid 64 and name HG* )) 4.86 3.06 0.49
assign ((resid 46 and name HB1 )) ( (resid 64 and name HG* )) 5.24 3.44 0.52
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assign ((resid 46 and name HE* )) ( (resid 64 and name HG* )) 5.76 3.96 0.58
assign ((resid 46 and name HE* )) ( (resid 64 and name HD* )) 5.25 3.45 0.53
assign ((resid 46 and name HZ )) ( (resid 64 and name HG* )) 5.92 4.12 0.59
assign ((resid 47 and name HN )) ( (resid 64 and name HG* )) 6.00 4.20 0.60
assign ((resid 48 and name HG2 )) ( (resid 64 and name HG* )) 5.39 3.59 0.54
assign ((resid 48 and name HG1 )) ( (resid 64 and name HG* )) 5.38 3.58 0.54
assign ((resid 48 and name HE* )) ( (resid 64 and name HB* )) 3.94 2.14 0.39
assign ((resid 48 and name HE* )) ( (resid 64 and name HG* )) 3.53 1.73 0.35
assign ((resid 48 and name HE* )) ( (resid 64 and name HD* )) 3.81 2.01 0.38
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assign ((resid 51 and name HN )) ( (resid 51 and name HB* )) 2.82 1.02 0.28
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assign ((resid 51 and name HA )) ( (resid 51 and name HG* )) 3.44 1.64 0.34
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assign ((resid 51 and name HB* )) ( (resid 56 and name HB1 )) 5.44 3.64 0.54
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assign ((resid 51 and name HB* )) ( (resid 56 and name HG1 )) 3.86 2.06 0.39
assign ((resid 51 and name HB* )) ( (resid 56 and name HD2 )) 4.19 2.39 0.42
assign ((resid 51 and name HB* )) ( (resid 56 and name HD1 )) 5.04 3.24 0.50
assign ((resid 51 and name HB* )) ( (resid 56 and name HE* )) 4.02 2.22 0.40
assign ((resid 51 and name HG* )) ( (resid 52 and name HN )) 3.60 1.80 0.36
assign ((resid 51 and name HG* )) ( (resid 52 and name HA )) 5.11 3.31 0.51
assign ((resid 51 and name HG* )) ( (resid 53 and name HN )) 4.69 2.89 0.47
assign ((resid 51 and name HG* )) ( (resid 54 and name HN )) 3.38 1.58 0.34
assign ((resid 51 and name HG* )) ( (resid 54 and name HA2 )) 4.47 2.67 0.45
assign ((resid 51 and name HG* )) ( (resid 54 and name HA1 )) 5.01 3.21 0.50
assign ((resid 51 and name HG* )) ( (resid 55 and name HN )) 4.57 2.77 0.46
assign ((resid 51 and name HG* )) ( (resid 56 and name HA )) 5.47 3.67 0.55
assign ((resid 51 and name HG* )) ( (resid 56 and name HG2 )) 4.59 2.79 0.46
assign ((resid 51 and name HG* )) ( (resid 56 and name HG1 )) 4.11 2.31 0.41
assign ((resid 51 and name HG* )) ( (resid 56 and name HD2 )) 4.43 2.63 0.44
assign ((resid 51 and name HG* )) ( (resid 56 and name HD1 )) 4.98 3.18 0.50
assign ((resid 51 and name HG* )) ( (resid 56 and name HE* )) 3.67 1.87 0.37
assign ((resid 52 and name HG1* )) ( (resid 53 and name HB* )) 3.74 1.94 0.37
assign ((resid 53 and name HN )) ( (resid 53 and name HB* )) 3.54 1.74 0.35
assign ((resid 53 and name HB* )) ( (resid 54 and name HN )) 4.02 2.22 0.40
assign ((resid 53 and name HB* )) ( (resid 55 and name HN )) 4.47 2.67 0.45
assign ((resid 53 and name HB* )) ( (resid 55 and name HE21 )) 4.35 2.55 0.44
assign ((resid 53 and name HB* )) ( (resid 55 and name HE22 )) 4.24 2.44 0.42
assign ((resid 53 and name HB* )) ( (resid 79 and name HD1* )) 3.41 1.61 0.34
assign ((resid 55 and name HE21 )) ( (resid 78 and name HE* )) 5.82 4.02 0.58
assign ((resid 55 and name HE22 )) ( (resid 78 and name HE* )) 4.71 2.91 0.47
assign ((resid 56 and name HN )) ( (resid 56 and name HE* )) 4.76 2.96 0.48
assign ((resid 56 and name HB2 )) ( (resid 56 and name HE* )) 4.52 2.72 0.45
assign ((resid 56 and name HB1 )) ( (resid 56 and name HE* )) 5.22 3.42 0.52
assign ((resid 56 and name HG2 )) ( (resid 56 and name HE* )) 3.34 1.54 0.33
assign ((resid 56 and name HG1 )) ( (resid 56 and name HE* )) 3.63 1.83 0.36
assign ((resid 57 and name HE* )) ( (resid 78 and name HE* )) 4.39 2.59 0.44
assign ((resid 57 and name HZ )) ( (resid 78 and name HE* )) 5.00 3.20 0.50
assign ((resid 62 and name HB* )) ( (resid 63 and name HN )) 3.59 1.79 0.36
assign ((resid 62 and name HB* )) ( (resid 66 and name HG1* )) 5.57 3.77 0.56
assign ((resid 63 and name HB* )) ( (resid 63 and name HD22 )) 3.35 1.55 0.34
assign ((resid 63 and name HB* )) ( (resid 64 and name HN )) 3.81 2.01 0.38
assign ((resid 63 and name HB* )) ( (resid 65 and name HN )) 4.19 2.39 0.42
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assign ((resid 63 and name HB* )) ( (resid 66 and name HN )) 4.58 2.78 0.46
assign ((resid 63 and name HB* )) ( (resid 66 and name HG2* )) 4.32 2.52 0.43
assign ((resid 64 and name HN )) ( (resid 64 and name HG* )) 4.09 2.29 0.41
assign ((resid 64 and name HN )) ( (resid 65 and name HG* )) 5.23 3.43 0.52
assign ((resid 64 and name HA )) ( (resid 64 and name HG* )) 3.22 1.42 0.32
assign ((resid 64 and name HA )) ( (resid 64 and name HD* )) 4.27 2.47 0.43
assign ((resid 64 and name HB* )) ( (resid 64 and name HD* )) 3.04 1.24 0.30
assign ((resid 64 and name HB* )) ( (resid 64 and name HE* )) 4.21 2.41 0.42
assign ((resid 64 and name HB* )) ( (resid 65 and name HN )) 3.19 1.39 0.32
assign ((resid 64 and name HB* )) ( (resid 65 and name HA )) 4.40 2.60 0.44
assign ((resid 64 and name HG* )) ( (resid 64 and name HE* )) 3.27 1.47 0.33
assign ((resid 64 and name HG* )) ( (resid 65 and name HN )) 4.98 3.18 0.50
assign ((resid 65 and name HN )) ( (resid 65 and name HG* )) 3.40 1.60 0.34
assign ((resid 65 and name HN )) ( (resid 65 and name HD* )) 4.67 2.87 0.47
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assign ((resid 65 and name HA )) ( (resid 65 and name HG* )) 3.11 1.31 0.31
assign ((resid 65 and name HA )) ( (resid 65 and name HD* )) 4.60 2.80 0.46
assign ((resid 65 and name HA )) ( (resid 65 and name HE* )) 4.79 2.99 0.48
assign ((resid 65 and name HB2 )) ( (resid 65 and name HD* )) 3.64 1.84 0.36
assign ((resid 65 and name HB2 )) ( (resid 65 and name HE* )) 4.62 2.82 0.46
assign ((resid 65 and name HB1 )) ( (resid 65 and name HD* )) 3.44 1.64 0.34
assign ((resid 65 and name HB1 )) ( (resid 65 and name HE* )) 4.68 2.88 0.47
assign ((resid 65 and name HG* )) ( (resid 65 and name HE* )) 3.23 1.43 0.32
assign ((resid 65 and name HG* )) ( (resid 66 and name HN )) 4.23 2.43 0.42
assign ((resid 73 and name HG )) ( (resid 77 and name HG* )) 5.37 3.57 0.54
assign ((resid 73 and name HD1* )) ( (resid 77 and name HG* )) 4.04 2.24 0.40
assign ((resid 73 and name HD2* )) ( (resid 77 and name HG* )) 4.14 2.34 0.41
assign ((resid 74 and name HN )) ( (resid 77 and name HG* )) 5.20 3.40 0.52
assign ((resid 74 and name HA )) ( (resid 77 and name HG* )) 4.18 2.38 0.42
assign ((resid 76 and name HB1 )) ( (resid 77 and name HG* )) 5.28 3.48 0.53
assign ((resid 77 and name HN )) ( (resid 77 and name HG* )) 3.21 1.41 0.32
assign ((resid 77 and name HA )) ( (resid 77 and name HG* )) 3.16 1.36 0.32
assign ((resid 77 and name HG* )) ( (resid 78 and name HN )) 4.30 2.50 0.43
assign ((resid 77 and name HG* )) ( (resid 78 and name HA )) 6.00 4.20 0.60
assign ((resid 78 and name HA )) ( (resid 78 and name HE* )) 5.17 3.37 0.52
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assign ((resid 78 and name HB1 )) ( (resid 78 and name HE* )) 4.32 2.52 0.43
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assign ((resid 81 and name HB* )) ( (resid 82 and name HN )) 3.38 1.58 0.34
assign ((resid 81 and name HB* )) ( (resid 83 and name HN )) 4.14 2.34 0.41
assign ((resid 81 and name HB* )) ( (resid 83 and name HB )) 6.00 4.20 0.60
assign ((resid 81 and name HG* )) ( (resid 82 and name HN )) 3.51 1.71 0.35
assign ((resid 81 and name HG* )) ( (resid 83 and name HN )) 5.19 3.39 0.52
assign ((resid 83 and name HA )) ( (resid 84 and name HG* )) 4.27 2.47 0.43
assign ((resid 83 and name HB )) ( (resid 84 and name HG* )) 6.00 4.20 0.60
assign ((resid 83 and name HB )) ( (resid 84 and name HD* )) 3.30 1.50 0.33
assign ((resid 83 and name HG2* )) ( (resid 84 and name HD* )) 3.37 1.57 0.34
assign ((resid 84 and name HB* )) ( (resid 85 and name HN )) 3.96 2.16 0.40
assign ((resid 84 and name HB* )) ( (resid 85 and name HD1* )) 4.69 2.89 0.47
assign ((resid 84 and name HG* )) ( (resid 85 and name HN )) 5.07 3.27 0.51
assign ((resid 85 and name HN )) ( (resid 85 and name HB* )) 3.45 1.65 0.34
assign ((resid 85 and name HB* )) ( (resid 85 and name HD2* )) 3.12 1.32 0.31
assign ((resid 85 and name HB* )) ( (resid 86 and name HN )) 3.55 1.75 0.35
assign ((resid 86 and name HN )) ( (resid 87 and name HD* )) 5.36 3.56 0.54
assign ((resid 87 and name HN )) ( (resid 87 and name HB* )) 3.02 1.22 0.30
assign ((resid 87 and name HN )) ( (resid 87 and name HD* )) 4.25 2.45 0.43
assign ((resid 87 and name HA )) ( (resid 87 and name HD* )) 2.87 1.07 0.29
assign ((resid 87 and name HB* )) ( (resid 87 and name HG )) 2.31 0.51 0.23
assign ((resid 87 and name HB* )) ( (resid 88 and name HN )) 3.68 1.88 0.37
assign ((resid 87 and name HD* )) ( (resid 88 and name HN )) 4.60 2.80 0.46
assign ((resid 88 and name HN )) ( (resid 88 and name HB* )) 3.15 1.35 0.32
assign ((resid 88 and name HB* )) ( (resid 89 and name HN )) 3.95 2.15 0.40
assign ((resid 91 and name HN )) ( (resid 91 and name HG* )) 4.62 2.82 0.46
assign ((resid 91 and name HB* )) ( (resid 91 and name HD* )) 2.34 0.54 0.23
list of removed NOE constraints
217-> ASN 24 HB1 - ASN 24 HD21 1.80 3.70 # NoRestrctn I [2.10 3.57] -- intra
222-> ASN 63 HB2 - ASN 63 HD21 1.80 3.88 # NoRestrctn I [2.10 3.57] -- intra
223-> ASN 63 HB1 - ASN 63 HD21 1.80 3.88 # NoRestrctn I [2.10 3.57] -- intra
242-> GLN 58 HG1 - GLN 58 HE22 1.80 4.15 # NoRestrctn I [3.46 4.15] -- intra
245-> LEU 12 HN - LEU 12 HB1 1.80 4.41 # NoRestrctn I [2.00 4.30] -- intra
249-> LYS 14 HN - LYS 14 HG1 1.80 6.80 # NoRestrctn I [2.35 6.01] -- intra
311-> SER 36 HN - SER 36 HB2 1.80 4.31 # NoRestrctn I [2.00 4.30] -- intra
312-> SER 36 HN - SER 36 HB1 1.80 4.31 # NoRestrctn I [2.00 4.30] -- intra
313-> GLU 37 HN - GLU 37 HB2 1.80 4.53 # NoRestrctn I [2.00 4.30] -- intra
341-> ASP 53 HN - ASP 53 HB2 1.80 4.44 # NoRestrctn I [2.00 4.30] -- intra
342-> ASP 53 HN - ASP 53 HB1 1.80 4.44 # NoRestrctn I [2.00 4.30] -- intra
343-> GLY 54 HN - GLY 54 HA2 1.80 3.17 # NoRestrctn I [2.00 2.99] -- intra
353-> PHE 57 HN - PHE 57 HB1 1.80 4.41 # NoRestrctn I [2.00 4.30] -- intra
361-> ASN 63 HN - ASN 63 HB2 1.80 4.39 # NoRestrctn I [2.00 4.30] -- intra
362-> ASN 63 HN - ASN 63 HB1 1.80 4.39 # NoRestrctn I [2.00 4.30] -- intra
410-> PHE 80 HN - PHE 80 HB1 1.80 4.35 # NoRestrctn I [2.00 4.30] -- intra
569-> ARG 27 HN - ARG 28 HA 1.80 5.22 # NoRestrctn S [2.00 3.99] -- sequential
675-> PHE 57 HN - GLN 58 HA 1.80 5.79 # NoRestrctn S [2.00 3.99] -- sequential
792-> LYS 78 HN - LEU 79 HA 1.80 5.85 # NoRestrctn S [2.00 3.99] -- sequential
794-> LEU 79 HN - PHE 80 HA 1.80 5.60 # NoRestrctn S [2.00 3.99] -- sequential
844-> LYS 14 HN - LYS 14 HG2 1.80 6.80 # NoRestrctn I [2.35 6.01] -- intra
903-> LEU 30 HA - LEU 30 HG 1.80 4.48 # NoRestrctn I [2.06 4.26] -- intra
922-> GLU 33 HN - GLU 33 HB2 1.80 4.38 # NoRestrctn I [2.00 4.30] -- intra
925-> LEU 34 HA - LEU 34 HG 1.80 4.70 # NoRestrctn I [2.06 4.26] -- intra
936-> ILE 35 HB - ILE 35 HD1* 1.80 3.83 # NoRestrctn I [2.63 3.78] -- intra
942-> ILE 35 HG2* - ILE 35 HD1* 1.80 2.84 # TooRestrct I [2.92 5.00] -- intra
943-> GLU 37 HN - GLU 37 HB1 1.80 4.53 # NoRestrctn I [2.00 4.30] -- intra
996-> LYS 56 HA - LYS 56 HG2 1.80 4.62 # NoRestrctn I [2.06 4.60] -- intra
1058-> LEU 73 HA - LEU 73 HG 1.80 4.33 # NoRestrctn I [2.06 4.26] -- intra
1114-> LEU 85 HN - LEU 85 HB2 1.80 4.36 # NoRestrctn I [2.00 4.30] -- intra
1115-> LEU 85 HN - LEU 85 HB1 1.80 4.36 # NoRestrctn I [2.00 4.30] -- intra
1122-> LEU 85 HA - LEU 85 HG 1.80 4.53 # NoRestrctn I [2.06 4.26] -- intra
1284-> ASN 18 HA - PRO 19 HD2 1.80 3.98 # NoRestrctn S [2.00 3.95] -- sequential
1286-> ASN 18 HA - PRO 19 HD1 1.80 3.98 # NoRestrctn S [2.00 3.95] -- sequential
1321-> VAL 20 HN - MET 21 HA 1.80 6.08 # NoRestrctn S [2.00 3.99] -- sequential
1881-> ALA 74 HA - ALA 75 HB* 1.80 6.50 # NoRestrctn S [2.00 6.01] -- sequential
2059-> GLU 49 HN - VAL 50 HA 1.80 6.82 # NoRestrctn S [2.00 3.99] -- sequential
2235-> GLY 16 HN - LYS 17 HB* 1.80 6.60 # NoRestrctn S [2.00 6.01] -- sequential
2255-> ASN 18 HN - ASN 18 HD2* 1.80 6.57 # NoRestrctn I [2.29 6.01] -- intra
2327-> LYS 31 HN - LYS 31 HD* 1.80 6.20 # NoRestrctn I [2.29 6.01] -- intra
2480-> LYS 65 HD* - LYS 65 HE* 1.80 2.58 # NoRestrctn I [2.27 2.51] -- intra
2497-> PHE 80 HN - PRO 81 HB* 1.80 6.56 # NoRestrctn S [2.00 6.01] -- sequential
2507-> PRO 84 HA - LEU 85 HB* 1.80 6.08 # NoRestrctn S [2.00 6.01] -- sequential
2514-> LEU 85 HB* - ALA 86 HA 1.80 6.45 # NoRestrctn S [2.00 6.01] -- sequential
2516-> ALA 86 HA - LEU 87 HB* 1.80 6.60 # NoRestrctn S [2.00 6.01] -- sequential
2525-> ASN 90 HN - ASN 90 HB* 1.80 3.99 # NoRestrctn I [2.29 3.93] -- intra
2526-> ASN 90 HN - ASN 90 HD2* 1.80 6.59 # NoRestrctn I [2.29 6.01] -- intra
2527-> LYS 91 HN - LYS 91 HB* 1.80 3.99 # NoRestrctn I [2.29 3.93] -- intra
====== TOTAL ======: 48
table of distance constraints violations
Residual Violations greater than 0.10
71-> GLU 33 HG2 - LEU 34 HN [ 1.80 4.46] 0.13 0.13 0.09 0.12 0.12 0.07 0.11 0.12 0.11 0.15 0.12 0.13 0.12 0.13 0.12 0.15 0.13 0.13 0.14 0.12 - 20 [ 0.07 .. 0.15]
131-> LEU 12 HB3 - ASN 18 HN [ 1.80 4.32] 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.02 - 3 [ 0.02 .. 0.13]
194-> PRO 81 HG3 - ASP 82 HN [ 1.80 4.55] 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 - 3 [ 0.10 .. 0.14]
198-> ASP 82 HA - THR 83 HN [ 1.80 3.40] 0.00 0.00 0.00 0.18 0.00 0.14 0.00 0.00 0.00 0.15 0.00 0.00 0.00 0.15 0.02 0.00 0.00 0.13 0.15 0.15 - 8 [ 0.02 .. 0.18]
213-> ASP 88 HA - ALA 89 HN [ 1.80 3.44] 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 0.06 0.00 0.00 - 2 [ 0.06 .. 0.13]
246-> LEU 12 HN - LEU 12 HG [ 1.80 4.11] 0.00 0.00 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.15 .. 0.15]
294-> LEU 30 HB2 - LYS 31 HN [ 1.80 3.53] 0.02 0.01 0.00 0.03 0.07 0.05 0.03 0.08 0.03 0.16 0.07 0.07 0.00 0.10 0.12 0.08 0.08 0.00 0.02 0.08 - 18 [ 0.00 .. 0.16]
415-> ASP 82 HN - ASP 82 HB2 [ 1.80 3.39] 0.15 0.15 0.16 0.00 0.25 0.21 0.16 0.15 0.14 0.24 0.30 0.00 0.30 0.27 0.28 0.15 0.15 0.21 0.23 0.26 - 18 [ 0.14 .. 0.30]
581-> LYS 31 HG3 - GLU 33 HN [ 1.80 5.18] 0.07 0.12 0.07 0.08 0.05 0.07 0.07 0.04 0.08 0.12 0.05 0.08 0.04 0.08 0.11 0.08 0.08 0.07 0.09 0.07 - 20 [ 0.04 .. 0.12]
831-> LEU 12 HA - LEU 12 HD2* [ 1.80 3.89] 0.00 0.00 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.17 .. 0.17]
842-> LYS 14 HA - LYS 14 HD2 [ 1.80 4.39] 0.00 0.00 0.23 0.00 0.00 0.00 0.00 0.24 0.00 0.00 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 3 [ 0.23 .. 0.25]
843-> LYS 14 HA - LYS 14 HD3 [ 1.80 4.39] 0.28 0.00 0.00 0.00 0.28 0.28 0.00 0.01 0.24 0.28 0.00 0.00 0.26 0.00 0.28 0.26 0.28 0.00 0.00 0.00 - 10 [ 0.01 .. 0.28]
902-> ARG 28 HA - ARG 28 HD2 [ 1.80 4.59] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.16 0.00 0.11 0.15 0.00 0.00 0.00 - 3 [ 0.11 .. 0.16]
952-> LYS 44 HB3 - LYS 44 HE3 [ 1.80 5.38] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.15 .. 0.15]
955-> LYS 44 HB2 - LYS 44 HE2 [ 1.80 5.38] 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 0.00 0.00 - 2 [ 0.14 .. 0.15]
959-> LYS 44 HB2 - LYS 44 HE3 [ 1.80 5.38] 0.00 0.07 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 - 2 [ 0.07 .. 0.12]
1173-> LYS 65 HE2 - VAL 66 HN [ 1.80 6.82] 0.18 0.25 0.24 0.18 0.21 0.19 0.15 0.18 0.24 0.22 0.24 0.22 0.16 0.00 0.00 0.22 0.00 0.23 0.22 0.18 - 17 [ 0.15 .. 0.25]
1249-> HIS 10 HD2 - LEU 12 HD2* [ 1.80 6.70] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.25 0.00 0.00 0.00 0.46 0.00 0.00 0.03 0.62 - 4 [ 0.03 .. 0.62]
1271-> THR 13 HA - LEU 73 HG [ 1.80 5.72] 0.01 0.00 0.18 0.05 0.06 0.07 0.00 0.00 0.00 0.03 0.00 0.00 0.12 0.02 0.23 0.06 0.00 0.00 0.00 0.10 - 11 [ 0.01 .. 0.23]
1608-> GLU 51 HB3 - LYS 56 HG2 [ 1.80 5.69] 0.11 0.03 0.02 0.03 0.04 0.03 0.07 0.03 0.04 0.06 0.03 0.02 0.03 0.02 0.03 0.02 0.04 0.07 0.08 0.04 - 20 [ 0.02 .. 0.11]
1751-> PHE 46 HD* - LYS 64 HE2 [ 1.80 6.52] 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.00 - 2 [ 0.04 .. 0.10]
1954-> ASP 53 HB3 - LEU 79 HD1* [ 1.80 4.28] 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.10 0.00 0.08 0.00 0.00 0.00 0.11 0.00 0.00 0.13 0.00 0.07 - 6 [ 0.07 .. 0.13]
2045-> LEU 73 HD1* - GLU 77 HG2 [ 1.80 5.14] 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.10 0.00 0.00 0.00 0.20 0.00 0.00 0.00 0.00 - 4 [ 0.10 .. 0.20]
2054-> GLU 22 HG2 - LYS 26 HB2 [ 1.80 5.49] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.12 .. 0.12]
2065-> PRO 19 HG3 - LEU 73 HB2 [ 1.80 4.73] 0.06 0.10 0.00 0.02 0.08 0.05 0.04 0.04 0.08 0.00 0.07 0.05 0.02 0.05 0.00 0.01 0.00 0.05 0.05 0.05 - 16 [ 0.01 .. 0.10]
2095-> VAL 47 HG1* - GLN 58 HG3 [ 1.80 4.86] 0.09 0.05 0.04 0.06 0.10 0.03 0.10 0.07 0.05 0.08 0.04 0.07 0.08 0.06 0.00 0.07 0.00 0.08 0.05 0.03 - 18 [ 0.03 .. 0.10]
2102-> THR 13 HG2* - LEU 76 HD2* [ 1.80 5.09] 0.00 0.05 0.00 0.00 0.00 0.01 0.00 0.00 0.13 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.00 - 5 [ 0.01 .. 0.13]
2103-> HIS 10 HA - HIS 10 HD2 [ 1.80 4.63] 0.00 0.00 0.00 0.00 0.08 0.00 0.00 0.05 0.00 0.00 0.14 0.00 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.01 - 5 [ 0.01 .. 0.14]
2104-> HIS 15 HA - HIS 15 HD2 [ 1.80 4.32] 0.26 0.00 0.16 0.19 0.17 0.29 0.19 0.24 0.22 0.31 0.09 0.26 0.52 0.52 0.25 0.34 0.33 0.23 0.14 0.38 - 19 [ 0.09 .. 0.52]
2105-> HIS 42 HD2 - ASP 43 HA [ 1.80 6.36] 0.76 0.00 0.00 0.00 0.07 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.48 0.45 0.00 0.00 0.00 0.00 0.00 0.00 - 5 [ 0.07 .. 0.76]
2123-> ASN 24 HB2 - TYR 32 HE* [ 1.80 5.47] 0.00 0.08 0.05 0.08 0.05 0.07 0.00 0.00 0.01 0.08 0.00 0.04 0.04 0.08 0.03 0.08 0.00 0.02 0.15 0.01 - 16 [ 0.00 .. 0.15]
2226-> LYS 14 HA - LYS 14 HD* [ 1.80 3.79] 0.17 0.00 0.19 0.00 0.18 0.18 0.00 0.22 0.16 0.18 0.22 0.00 0.17 0.00 0.17 0.17 0.18 0.00 0.00 0.00 - 12 [ 0.16 .. 0.22]
2232-> LYS 14 HG* - HIS 15 HD2 [ 1.80 5.20] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.38 .. 0.38]
2339-> LEU 34 HD2* - GLU 37 HB* [ 1.80 3.60] 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.10 .. 0.10]
2360-> THR 38 HN - LYS 44 HD* [ 1.80 5.60] 0.00 0.00 0.00 0.00 0.42 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.09 0.00 - 4 [ 0.01 .. 0.42]
2364-> THR 38 HB - LYS 44 HD* [ 1.80 6.60] 0.00 0.00 0.00 0.15 0.00 0.00 0.00 0.00 0.35 0.00 0.00 0.00 0.48 0.00 0.00 0.00 0.00 0.42 0.00 0.00 - 4 [ 0.15 .. 0.48]
2371-> HIS 42 HD2 - ASP 43 HB* [ 1.80 4.97] 0.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.40 0.71 0.00 0.00 0.00 0.00 0.00 0.00 - 3 [ 0.40 .. 0.71]
2390-> LYS 44 HD* - PHE 46 HZ [ 1.80 4.73] 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 1 [ 0.22 .. 0.22]
2397-> ARG 45 HD* - ALA 60 HB* [ 1.80 4.68] 0.00 0.00 0.00 0.00 0.00 0.25 0.00 0.00 0.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.08 - 4 [ 0.02 .. 0.30]
2509-> PRO 84 HB* - LEU 85 HD1* [ 1.80 5.16] 0.11 0.00 0.54 0.82 0.00 0.00 0.48 0.00 0.00 0.49 0.32 0.42 0.08 0.12 0.00 0.00 0.49 0.00 0.00 0.50 - 11 [ 0.08 .. 0.82]
2536-> GLU 22 O - GLU 25 HN [ 1.80 2.20] 0.05 0.05 0.05 0.09 0.08 0.02 0.07 0.06 0.05 0.09 0.05 0.08 0.02 0.06 0.02 0.09 0.08 0.10 0.04 0.05 - 20 [ 0.02 .. 0.10]
-------------------------------------------
Number of Violations greater than 0.10 12 7 7 9 8 8 7 8 9 11 7 8 12 8 9 9 8 8 7 8
-------------------------------------------
---- 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: 8 6 4 8 4 4 6 5 4 6 2 3 5 4 5 4 5 4 5 4 4.80
0.2 - 0.5 ang: 2 1 2 0 4 4 1 3 5 5 5 5 6 2 4 5 3 4 2 2 3.25
> 0.5 ang: 2 0 1 1 0 0 0 0 0 0 0 0 1 2 0 0 0 0 0 2 0.45
Total : 49 41 40 46 40 52 39 39 41 41 37 47 44 48 37 46 42 36 35 42 42.10
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 : 0.760 0.247 0.541 0.821 0.419 0.289 0.479 0.239 0.354 0.492 0.319 0.423 0.520 0.708 0.279 0.463 0.493 0.423 0.228 0.616 0.821
Max Intra Viol : 0.280 0.153 0.234 0.188 0.277 0.289 0.193 0.239 0.243 0.313 0.298 0.258 0.520 0.519 0.279 0.336 0.327 0.233 0.228 0.376 0.520
Max Seque Viol : 0.760 0.247 0.541 0.821 0.213 0.191 0.479 0.185 0.236 0.492 0.319 0.423 0.476 0.708 0.122 0.220 0.493 0.229 0.219 0.503 0.821
Max Medium Viol : 0.082 0.118 0.074 0.119 0.076 0.103 0.084 0.122 0.081 0.119 0.050 0.252 0.219 0.084 0.109 0.463 0.089 0.104 0.094 0.616 0.616
Max Long Viol : 0.107 0.103 0.181 0.155 0.419 0.250 0.102 0.072 0.354 0.080 0.082 0.066 0.475 0.081 0.227 0.077 0.067 0.423 0.152 0.096 0.475
Average Violation : 0.002 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.002 0.002 0.001 0.001 0.001 0.001 0.001 0.001 0.00124
Avge Intra Viol : 0.002 0.000 0.001 0.001 0.002 0.002 0.001 0.002 0.001 0.002 0.002 0.000 0.002 0.002 0.002 0.002 0.002 0.001 0.001 0.001 0.00140
Avge Seque Viol : 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.000 0.002 0.001 0.001 0.001 0.002 0.001 0.001 0.001 0.002 0.00094
Avge Mediu Viol : 0.004 0.001 0.002 0.003 0.001 0.001 0.002 0.001 0.001 0.002 0.002 0.003 0.003 0.004 0.001 0.001 0.002 0.001 0.001 0.002 0.00194
Avge Long Viol : 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.002 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.000 0.001 0.001 0.001 0.00092
RMS Violation : 0.023 0.009 0.015 0.019 0.014 0.013 0.013 0.011 0.014 0.017 0.013 0.015 0.022 0.022 0.013 0.016 0.016 0.013 0.010 0.020 0.01582
RMS Intra : 0.019 0.007 0.016 0.012 0.019 0.020 0.010 0.018 0.016 0.022 0.020 0.011 0.028 0.025 0.021 0.020 0.022 0.013 0.011 0.019 0.01816
RMS Sequential : 0.006 0.007 0.005 0.009 0.006 0.008 0.007 0.008 0.006 0.008 0.004 0.013 0.010 0.007 0.007 0.022 0.008 0.008 0.006 0.026 0.01049
RMS Medium range : 0.045 0.015 0.027 0.039 0.013 0.011 0.024 0.011 0.012 0.027 0.019 0.029 0.029 0.039 0.008 0.013 0.023 0.014 0.014 0.025 0.02420
RMS Long range : 0.008 0.008 0.008 0.008 0.016 0.011 0.007 0.006 0.017 0.007 0.006 0.006 0.018 0.005 0.010 0.006 0.004 0.016 0.010 0.006 0.01000
Final --global-- Summary for 20 models, 2577 NOEs/model, 51540 NOEs total
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Summ of viol : 63.685
Summ sq. viol : 12.906
Maximum viol : 0.821
Average viol : 0.00124
RMSD viol : 0.01582
Std. Dev. viol : 0.01578
RMS Intra : 0.01816
RMS Seque : 0.01049
RMS Medi : 0.02420
RMS Long : 0.01000
table of dihedral angle constraints violations
26-> [THR A 38] PSI 130.6 -172.6 0.0 0.0 0.0 0.0 1.4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.8 0.0 0.0 0.0 0.0 0.0 - 2 [ 0.0 .. 1.4]
---- ACOSummary Of Residual ACO Constraint Violations ----
Mod 1 Mod 2 Mod 3 Mod 4 Mod 5 Mod 6 Mod 7 Mod 8 Mod 9 Mod 10 Mod 11 Mod 12 Mod 13 Mod 14 Mod 15 Mod 16 Mod 17 Mod 18 Mod 19 Mod 20 Averages
~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~~~~~~
1 - 10. degrees : 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.05
> 10. degrees : 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.00
Total : 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0.15
Minimum Violation : 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.00
Maximum Violation : 0.0 0.0 0.0 0.0 1.4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.8 0.0 0.0 0.0 0.5 0.0 1.42
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 1.4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.8 0.0 0.0 0.0 0.5 0.0 1.42
Average Violation : 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.002
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 0.184 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.141 0.000 0.000 0.000 0.108 0.000 0.057
RMS Violation : 0.000 0.000 0.000 0.000 0.155 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.092 0.000 0.000 0.000 0.053 0.000 0.042
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 0.219 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.130 0.000 0.000 0.000 0.076 0.000 0.059
Final --global-- Summary for 20 models, 84 ACOs/model, 1680 ACOs total
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Summ. Viol. : 2.75
Summ. Sq. Viol. : 2.97
Max. Viol. : 1.422
Avg. Viol. : 0.00164
RMS Viol. : 0.04204
Std. Dev. Viol. : 0.04200
JPEG image for inter-residue distance constraints per residue plot
S(phi)|S(psi) V/S Residue number
Text output from PDBStat of phi psi order
# CHAIN .GT. SUM.GT.
# RES ID DIH S(phi) S(psi) S(chi1) S(chi2) S(chi3) S(chi4) S(chi5) 0.90 1.6
# -----------------------------------------------------------------------------------
MET A 1 0.379 0.998 0.534 0.412
GLY A 2 0.343 0.306
HIS A 3 0.638 0.477 0.613 0.713
HIS A 4 0.594 0.435 0.521 0.537
HIS A 5 0.824 0.512 0.382 0.202
HIS A 6 0.622 0.543 0.434 0.641
HIS A 7 0.673 0.460 0.335 0.480
HIS A 8 0.599 0.366 0.724 0.498
SER A 9 0.503 0.277 0.154
HIS A 10 0.747 0.748 0.446 0.195
MET A 11 0.815 0.886 0.435 0.337 0.215 11
LEU A 12 0.977 0.883 0.949 0.940 12
THR A 13 0.818 0.425 0.541
LYS A 14 0.697 0.285 0.612 0.450 0.929 0.864
HIS A 15 0.645 0.285 0.998 0.989
GLY A 16 0.261 0.953
LYS A 17 0.979 0.718 0.998 0.572 0.927 0.999
ASN A 18 0.786 0.996 0.999 0.968
PRO A 19 0.998 0.999 0.998 0.999 19 19
VAL A 20 0.999 1.000 1.000 20 20
MET A 21 1.000 0.999 1.000 1.000 0.999 21 21
GLU A 22 1.000 1.000 0.999 0.945 0.704 22 22
LEU A 23 1.000 1.000 1.000 1.000 23 23
ASN A 24 1.000 1.000 1.000 0.999 24 24
GLU A 25 1.000 1.000 1.000 1.000 1.000 25 25
LYS A 26 1.000 0.999 0.999 1.000 1.000 0.936 26 26
ARG A 27 0.999 0.955 1.000 0.999 1.000 0.899 1.000 27 27
ARG A 28 0.960 0.992 0.998 0.804 0.546 0.758 1.000 28 28
GLY A 29 0.997 0.993 29 29
LEU A 30 0.997 0.999 0.999 0.999 30 30
LYS A 31 0.989 0.998 1.000 0.999 1.000 0.999 31 31
TYR A 32 0.995 0.999 0.998 0.999 32 32
GLU A 33 0.999 1.000 1.000 1.000 1.000 33 33
LEU A 34 1.000 0.999 0.999 1.000 34 34
ILE A 35 0.998 1.000 1.000 1.000 35 35
SER A 36 0.999 0.999 1.000 36 36
GLU A 37 0.993 0.973 0.552 0.999 0.955 37 37
THR A 38 0.987 0.971 0.052 38 38
GLY A 39 0.764 0.452
GLY A 40 0.283 0.344
SER A 41 0.545 0.765 0.328
HIS A 42 0.557 0.327 0.495 0.374
ASP A 43 0.437 0.772 0.599 0.966
LYS A 44 0.907 0.913 0.867 0.822 0.834 0.600 44 44
ARG A 45 0.956 0.972 0.999 0.999 0.768 0.951 1.000 45 45
PHE A 46 0.994 0.998 0.999 0.995 46 46
VAL A 47 0.998 0.999 1.000 47 47
MET A 48 0.999 1.000 1.000 1.000 0.999 48 48
GLU A 49 1.000 1.000 0.999 0.999 0.451 49 49
VAL A 50 1.000 1.000 1.000 50 50
GLU A 51 0.999 0.999 1.000 1.000 0.982 51 51
VAL A 52 1.000 0.997 1.000 52 52
ASP A 53 0.999 0.996 0.792 0.919 53 53
GLY A 54 0.996 0.989 54 54
GLN A 55 0.989 0.998 1.000 0.999 0.999 55 55
LYS A 56 0.995 1.000 0.987 0.998 0.991 0.662 56 56
PHE A 57 1.000 0.999 1.000 0.100 57 57
GLN A 58 1.000 1.000 1.000 1.000 0.997 58 58
GLY A 59 0.999 0.999 59 59
ALA A 60 0.998 0.998 60 60
GLY A 61 0.997 0.940 61 61
SER A 62 0.920 0.966 0.452 62 62
ASN A 63 0.975 0.999 0.999 0.979 63 63
LYS A 64 0.999 0.999 0.730 1.000 1.000 0.999 64 64
LYS A 65 1.000 0.999 1.000 0.996 0.799 0.933 65 65
VAL A 66 1.000 0.999 1.000 66 66
ALA A 67 1.000 1.000 67 67
LYS A 68 1.000 1.000 1.000 0.999 1.000 1.000 68 68
ALA A 69 1.000 1.000 69 69
TYR A 70 1.000 1.000 0.999 0.898 70 70
ALA A 71 1.000 1.000 71 71
ALA A 72 1.000 1.000 72 72
LEU A 73 1.000 0.999 0.999 0.999 73 73
ALA A 74 1.000 1.000 74 74
ALA A 75 1.000 1.000 75 75
LEU A 76 1.000 1.000 1.000 1.000 76 76
GLU A 77 0.999 1.000 1.000 0.701 0.945 77 77
LYS A 78 0.999 0.997 1.000 0.998 0.997 0.400 78 78
LEU A 79 0.997 0.993 1.000 1.000 79 79
PHE A 80 0.998 0.994 0.998 0.100 80 80
PRO A 81 0.991 0.981 0.943 0.907 81 81
ASP A 82 0.993 0.731 0.895 0.930
THR A 83 0.940 0.996 1.000 83 83
PRO A 84 0.992 0.820 0.915 0.837 84
LEU A 85 0.844 0.945 0.566 0.677 85
ALA A 86 0.789 0.802
LEU A 87 0.899 0.955 0.998 1.000 87
ASP A 88 0.700 0.446 0.519 0.926
ALA A 89 0.645 0.549
ASN A 90 0.745 0.482 0.319 0.895
LYS A 91 0.808 0.588 0.999 0.808 0.999
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 `HR4527E_R3Cons_em_bcr3.pdb'
>
> Kabsch RMSD of backbone atoms in res. A[19..38],A[44..81],for model 1 is: 0.360
> Kabsch RMSD of backbone atoms in res. A[19..38],A[44..81],for model 2 is: 0.239
> Kabsch RMSD of backbone atoms in res. A[19..38],A[44..81],for model 3 is: 0.260
> Kabsch RMSD of backbone atoms in res. A[19..38],A[44..81],for model 4 is: 0.364
> Kabsch RMSD of backbone atoms in res. A[19..38],A[44..81],for model 5 is: 0.138 (*)
> Kabsch RMSD of backbone atoms in res. A[19..38],A[44..81],for model 6 is: 0.369
> Kabsch RMSD of backbone atoms in res. A[19..38],A[44..81],for model 7 is: 0.210
> Kabsch RMSD of backbone atoms in res. A[19..38],A[44..81],for model 8 is: 0.253
> Kabsch RMSD of backbone atoms in res. A[19..38],A[44..81],for model 9 is: 0.300
> Kabsch RMSD of backbone atoms in res. A[19..38],A[44..81],for model 10 is: 0.322
> Kabsch RMSD of backbone atoms in res. A[19..38],A[44..81],for model 11 is: 0.266
> Kabsch RMSD of backbone atoms in res. A[19..38],A[44..81],for model 12 is: 0.312
> Kabsch RMSD of backbone atoms in res. A[19..38],A[44..81],for model 13 is: 0.314
> Kabsch RMSD of backbone atoms in res. A[19..38],A[44..81],for model 14 is: 0.194
> Kabsch RMSD of backbone atoms in res. A[19..38],A[44..81],for model 15 is: 0.274
> Kabsch RMSD of backbone atoms in res. A[19..38],A[44..81],for model 16 is: 0.299
> Kabsch RMSD of backbone atoms in res. A[19..38],A[44..81],for model 17 is: 0.265
> Kabsch RMSD of backbone atoms in res. A[19..38],A[44..81],for model 18 is: 0.316
> Kabsch RMSD of backbone atoms in res. A[19..38],A[44..81],for model 19 is: 0.302
> Kabsch RMSD of backbone atoms in res. A[19..38],A[44..81],for model 20 is: 0.282
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[19..38],[44..81], is: 0.282
> Range of RMSD values to reference struct. is 0.138 to 0.369
> Kabsch RMSD of heavy atoms in res. A[19..38],A[44..81],for model 1 is: 0.609
> Kabsch RMSD of heavy atoms in res. A[19..38],A[44..81],for model 2 is: 0.493
> Kabsch RMSD of heavy atoms in res. A[19..38],A[44..81],for model 3 is: 0.438
> Kabsch RMSD of heavy atoms in res. A[19..38],A[44..81],for model 4 is: 0.616
> Kabsch RMSD of heavy atoms in res. A[19..38],A[44..81],for model 5 is: 0.402
> Kabsch RMSD of heavy atoms in res. A[19..38],A[44..81],for model 6 is: 0.568
> Kabsch RMSD of heavy atoms in res. A[19..38],A[44..81],for model 7 is: 0.386 (*)
> Kabsch RMSD of heavy atoms in res. A[19..38],A[44..81],for model 8 is: 0.560
> Kabsch RMSD of heavy atoms in res. A[19..38],A[44..81],for model 9 is: 0.535
> Kabsch RMSD of heavy atoms in res. A[19..38],A[44..81],for model 10 is: 0.544
> Kabsch RMSD of heavy atoms in res. A[19..38],A[44..81],for model 11 is: 0.619
> Kabsch RMSD of heavy atoms in res. A[19..38],A[44..81],for model 12 is: 0.599
> Kabsch RMSD of heavy atoms in res. A[19..38],A[44..81],for model 13 is: 0.556
> Kabsch RMSD of heavy atoms in res. A[19..38],A[44..81],for model 14 is: 0.441
> Kabsch RMSD of heavy atoms in res. A[19..38],A[44..81],for model 15 is: 0.429
> Kabsch RMSD of heavy atoms in res. A[19..38],A[44..81],for model 16 is: 0.624
> Kabsch RMSD of heavy atoms in res. A[19..38],A[44..81],for model 17 is: 0.521
> Kabsch RMSD of heavy atoms in res. A[19..38],A[44..81],for model 18 is: 0.655
> Kabsch RMSD of heavy atoms in res. A[19..38],A[44..81],for model 19 is: 0.616
> Kabsch RMSD of heavy atoms in res. A[19..38],A[44..81],for model 20 is: 0.565
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[19..38],[44..81], is: 0.539
> Range of RMSD values to reference struct. is 0.386 to 0.655
Text report of backbone RMSD for entire protein
> Kabsch RMSD of backb atoms in res. *[1..91],for model 1 is: 6.289
> Kabsch RMSD of backb atoms in res. *[1..91],for model 2 is: 3.482
> Kabsch RMSD of backb atoms in res. *[1..91],for model 3 is: 4.533
> Kabsch RMSD of backb atoms in res. *[1..91],for model 4 is: 3.487
> Kabsch RMSD of backb atoms in res. *[1..91],for model 5 is: 3.696
> Kabsch RMSD of backb atoms in res. *[1..91],for model 6 is: 3.985
> Kabsch RMSD of backb atoms in res. *[1..91],for model 7 is: 6.672
> Kabsch RMSD of backb atoms in res. *[1..91],for model 8 is: 2.512 (*)
> Kabsch RMSD of backb atoms in res. *[1..91],for model 9 is: 3.073
> Kabsch RMSD of backb atoms in res. *[1..91],for model 10 is: 4.651
> Kabsch RMSD of backb atoms in res. *[1..91],for model 11 is: 4.137
> Kabsch RMSD of backb atoms in res. *[1..91],for model 12 is: 2.860
> Kabsch RMSD of backb atoms in res. *[1..91],for model 13 is: 4.329
> Kabsch RMSD of backb atoms in res. *[1..91],for model 14 is: 2.648
> Kabsch RMSD of backb atoms in res. *[1..91],for model 15 is: 4.451
> Kabsch RMSD of backb atoms in res. *[1..91],for model 16 is: 2.677
> Kabsch RMSD of backb atoms in res. *[1..91],for model 17 is: 4.736
> Kabsch RMSD of backb atoms in res. *[1..91],for model 18 is: 4.639
> Kabsch RMSD of backb atoms in res. *[1..91],for model 19 is: 2.626
> Kabsch RMSD of backb atoms in res. *[1..91],for model 20 is: 2.835
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[1..91], is: 3.916
> Range of RMSD values to reference struct. is 2.512 to 6.672
Text report of heavy atom RMSD for entire protein
> Kabsch RMSD of heavy atoms in res. *[1..91],for model 1 is: 6.606
> Kabsch RMSD of heavy atoms in res. *[1..91],for model 2 is: 3.708
> Kabsch RMSD of heavy atoms in res. *[1..91],for model 3 is: 4.864
> Kabsch RMSD of heavy atoms in res. *[1..91],for model 4 is: 3.843
> Kabsch RMSD of heavy atoms in res. *[1..91],for model 5 is: 4.060
> Kabsch RMSD of heavy atoms in res. *[1..91],for model 6 is: 4.239
> Kabsch RMSD of heavy atoms in res. *[1..91],for model 7 is: 6.845
> Kabsch RMSD of heavy atoms in res. *[1..91],for model 8 is: 3.037 (*)
> Kabsch RMSD of heavy atoms in res. *[1..91],for model 9 is: 3.586
> Kabsch RMSD of heavy atoms in res. *[1..91],for model 10 is: 4.972
> Kabsch RMSD of heavy atoms in res. *[1..91],for model 11 is: 4.546
> Kabsch RMSD of heavy atoms in res. *[1..91],for model 12 is: 3.363
> Kabsch RMSD of heavy atoms in res. *[1..91],for model 13 is: 4.521
> Kabsch RMSD of heavy atoms in res. *[1..91],for model 14 is: 3.253
> Kabsch RMSD of heavy atoms in res. *[1..91],for model 15 is: 4.717
> Kabsch RMSD of heavy atoms in res. *[1..91],for model 16 is: 3.152
> Kabsch RMSD of heavy atoms in res. *[1..91],for model 17 is: 5.009
> Kabsch RMSD of heavy atoms in res. *[1..91],for model 18 is: 5.136
> Kabsch RMSD of heavy atoms in res. *[1..91],for model 19 is: 3.149
> Kabsch RMSD of heavy atoms in res. *[1..91],for model 20 is: 3.349
>
> Kabsch RMSD statistics for 20 structures:
> Mean RMSD using as refer. str. `average' for res.[1..91], is: 4.298
> Range of RMSD values to reference struct. is 3.037 to 6.845
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 3.9 0.3 0.3
All heavy atoms 4.3 0.5 0.5
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 >>>----------+
| |
| HR4527E_R3Cons_em_bcr3_020.rin 0.0 1160 residues |
| |
*| Ramachandran plot: 96.2% core 3.8% allow 0.0% gener 0.1% disall |
| |
+| All Ramachandrans: 2 labelled residues (out of1160) |
| Chi1-chi2 plots: 0 labelled residues (out of 740) |
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
19 0.40
20 0.65
21 0.79
22 0.87
23 0.92
24 0.89
25 0.11
26 0.06
27 -0.66
28 -0.49
29 -0.50
30 -0.62
31 -0.57
32 0.01
33 -0.65
34 -0.17
35 -1.54
36 -0.21
37 -0.92
38 0.02
44 -0.94
45 -0.97
46 0.09
47 0.43
48 -0.35
49 -0.49
50 0.45
51 -0.75
52 0.13
53 -0.60
54 0.97
55 -0.25
56 -0.31
57 0.07
58 -0.62
59 -0.28
60 -0.57
61 -0.36
62 0.47
63 -0.40
64 1.15
65 0.85
66 0.99
67 0.99
68 1.16
69 0.97
70 1.11
71 0.98
72 0.99
73 0.91
74 0.99
75 0.56
76 1.13
77 0.70
78 -0.28
79 -0.92
80 -1.92
81 -0.19
#Reported_Model_Average 0.074
#Overall_Average_Reported 0.074
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
19 0.40
20 0.72
21 0.83
22 0.67
23 0.70
24 1.01
25 0.66
26 0.12
27 -0.20
28 -0.09
29 -0.50
30 -0.02
31 -0.05
32 0.19
33 -0.46
34 0.18
35 -0.78
36 0.11
37 -0.22
38 -0.02
44 -0.40
45 -0.09
46 0.09
47 0.46
48 0.24
49 0.15
50 -0.32
51 0.01
52 0.25
53 -0.25
54 0.97
55 0.38
56 -0.89
57 0.04
58 0.27
59 -0.28
60 -0.57
61 -0.36
62 0.61
63 -0.42
64 1.17
65 1.04
66 0.80
67 0.99
68 1.08
69 0.97
70 0.36
71 0.98
72 0.99
73 0.72
74 0.99
75 0.56
76 0.88
77 0.70
78 -0.95
79 -0.02
80 -0.72
81 -0.19
#Reported_Model_Average 0.233
#Overall_Average_Reported 0.233
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
19 -1.56 -1.56 -0.97 -0.97 -1.56 -0.97 -1.56 -1.56 -0.97 -1.56 -0.97 -1.56 -1.56 -1.56 -0.97 -1.56 -0.97 -1.56 -1.56 -1.56
20 -0.29 -0.62 -0.29 0.30 -0.29 0.30 -0.29 -0.29 0.30 0.30 0.30 0.30 0.30 -0.62 -0.29 -0.62 0.30 -0.29 -0.29 0.30
21 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27
22 -0.58 -0.43 -0.58 -0.58 -0.58 -0.43 -0.43 -0.58 -0.43 -0.43 -0.58 -0.58 -0.43 -0.43 -0.43 -0.58 -0.58 -0.43 0.62 -2.15
23 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30
24 -0.02 -0.02 -0.58 -0.02 -0.58 -0.58 -0.02 -0.58 -0.58 -0.58 -0.58 -0.58 -0.02 -0.02 -0.58 -0.02 -0.02 -0.58 -0.02 -0.02
25 0.62 0.62 0.62 0.60 0.62 0.62 0.62 0.62 0.60 0.60 0.60 0.62 0.62 0.60 0.62 0.62 0.62 0.62 0.62 0.62
26 0.66 -0.50 0.66 0.66 -0.50 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66
27 0.71 0.24 0.71 0.71 0.24 0.71 0.71 0.71 0.71 0.24 0.24 0.24 0.71 0.71 0.24 0.24 0.71 0.71 0.71 0.71
28 -0.41 -0.41 -0.41 0.24 -0.41 -0.41 -0.41 0.24 0.24 -0.41 -0.41 -0.41 -0.41 -0.41 -0.41 -0.41 -0.41 0.24 0.24 0.24
29 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
30 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.77 0.29 0.29 0.29 0.29 0.29 0.77 0.29 0.29 0.29 0.29
31 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
32 1.30 1.30 1.09 1.09 1.30 1.30 1.30 1.30 1.09 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.09
33 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41
34 -0.81 -1.33 -0.81 -1.33 -1.33 -0.81 -1.33 -0.81 -1.33 -1.33 -0.81 -0.81 -1.33 0.14 0.14 -1.33 -1.33 0.14 -0.81 -1.33
35 -0.35 -0.35 -0.35 -0.35 -0.35 -0.35 -0.35 -0.35 -0.35 0.26 -0.35 -0.35 -0.35 0.26 -0.35 0.26 -0.35 -0.35 -0.35 -0.35
36 0.65 0.49 0.49 0.65 0.65 0.65 0.65 0.49 0.65 0.49 0.65 0.49 0.49 0.49 0.65 0.49 0.65 0.65 0.65 0.65
37 0.28 0.28 -0.59 0.28 -0.59 -0.59 0.28 0.28 -0.59 -1.13 -0.59 0.28 0.28 0.28 -0.59 -0.59 0.28 -0.59 -0.59 0.28
38 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08
44 0.47 0.47 0.47 0.08 0.47 0.47 0.47 0.47 0.08 0.08 0.08 0.47 0.47 0.08 0.47 0.47 0.08 0.47 0.08 0.47
45 0.24 0.24 0.24 0.24 0.24 -0.41 0.24 0.24 0.24 0.24 0.24 0.24 0.71 0.24 0.24 -0.88 -0.41 0.24 -0.41 0.24
46 0.37 1.32 1.32 0.37 1.32 1.32 0.37 1.32 0.37 1.32 0.96 0.37 0.37 1.32 1.32 0.37 0.37 1.32 0.37 0.37
47 0.44 0.08 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.08 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44
48 0.51 0.51 0.49 0.49 0.51 0.49 0.49 0.49 0.49 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.49 0.51 0.49 0.51
49 -0.42 -0.42 -0.42 -0.42 -0.20 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.20 -0.20 -0.42 -0.42 -0.42 -0.42
50 0.71 1.18 0.71 1.18 1.18 1.18 1.18 0.71 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 0.71 1.18 0.71 1.18
51 0.41 -0.68 0.41 -0.68 -0.68 -0.68 -0.68 0.41 -0.68 0.41 -0.68 0.41 0.41 -0.68 0.41 -0.68 0.41 -0.68 0.41 -0.68
52 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
53 0.51 0.23 0.51 0.51 0.23 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.23 0.51 0.51 0.51
54 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
55 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 -2.38 0.10 0.10 0.10 0.10 0.10 0.10 0.10 -2.38 0.10 0.10
56 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
57 1.32 0.37 0.37 0.37 1.32 0.37 0.37 0.37 0.37 1.32 1.32 1.32 1.32 1.32 1.32 1.32 0.37 1.32 0.37 1.32
58 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
59 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75
60 -0.52 0.14 -0.52 -0.52 -0.52 0.59 0.14 -0.52 0.14 0.59 -0.52 -0.52 0.59 0.14 -0.52 0.59 0.14 0.59 0.14 -0.52
61 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75
62 0.17 0.34 0.17 0.17 0.34 0.17 0.34 0.17 0.17 0.34 0.34 0.17 0.59 0.17 0.34 0.17 0.34 0.34 0.17 0.17
63 0.51 -0.26 0.51 -0.26 0.51 0.51 -0.26 -0.26 -0.26 0.09 -0.26 0.51 0.51 0.09 0.51 -0.26 -0.26 0.51 -0.26 -0.26
64 0.66 -0.50 -0.50 0.66 -0.50 -0.50 -0.50 -0.50 0.66 0.66 -0.50 0.66 0.66 -0.50 -0.50 0.66 -0.50 0.66 -0.50 0.66
65 0.66 0.66 0.07 0.07 0.07 0.66 0.66 0.66 0.66 0.66 0.07 0.07 0.07 0.66 0.66 0.07 0.66 0.07 0.66 0.66
66 -0.29 -0.29 0.30 0.30 0.30 0.30 0.30 0.41 -0.29 0.30 -0.29 0.41 -0.29 -0.29 -0.29 -0.29 0.30 -0.29 -0.29 0.41
67 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76
68 -0.94 -0.94 -0.94 -0.50 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -1.37 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94
69 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76
70 0.86 -0.55 -0.55 -0.88 -0.55 0.50 -0.88 -0.55 -0.55 -0.55 -0.88 0.50 -0.55 -0.55 -0.55 0.50 -0.55 0.50 -0.55 0.50
71 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76
72 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76
73 0.71 0.71 -0.30 0.71 0.71 1.30 -0.30 0.16 0.16 -0.30 0.71 0.71 -0.30 -0.30 0.71 0.71 -0.30 0.71 -0.30 0.71
74 0.76 0.44 0.44 -0.02 0.44 0.44 0.44 -0.02 -0.02 -0.02 -0.02 -0.02 0.44 0.44 -0.02 -0.02 0.44 -0.02 0.44 -0.02
75 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76
76 0.71 1.30 1.30 1.30 1.30 1.30 1.30 1.30 0.71 0.71 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 0.71 0.71
77 0.62 0.62 0.60 -0.43 0.60 0.62 0.62 0.60 0.62 0.62 0.62 -0.43 0.62 0.62 -0.43 0.62 0.62 -0.43 0.60 0.62
78 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.56 0.66 0.66 0.56 0.56 0.66 0.66 0.66 0.66 0.66 0.66 0.66
79 0.71 0.71 0.71 0.71 0.71 0.71 0.16 0.16 0.71 0.71 0.71 0.16 0.16 0.16 0.16 0.71 0.16 0.16 0.16 0.16
80 1.04 0.71 1.04 1.04 1.04 0.71 1.04 0.71 1.04 0.71 0.71 0.71 1.04 0.71 0.71 0.71 1.04 1.04 0.71 1.04
81 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44
#Reported_Model_Average 0.436 0.327 0.358 0.364 0.342 0.425 0.342 0.361 0.348 0.353 0.331 0.384 0.422 0.388 0.383 0.369 0.353 0.380 0.334 0.377
#Overall_Average_Reported 0.369
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
19 -1.56 -1.56 -0.97 -0.97 -1.56 -0.97 -1.56 -1.56 -0.97 -1.56 -0.97 -1.56 -1.56 -1.56 -0.97 -1.56 -0.97 -1.56 -1.56 -1.56
20 -0.29 -0.62 -0.29 0.30 -0.29 0.30 -0.29 -0.29 0.30 0.30 0.30 0.30 0.30 -0.62 -0.29 -0.62 0.30 -0.29 -0.29 0.30
21 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27 -0.27
22 -0.58 -0.43 -0.58 -0.58 -0.58 -0.43 -0.43 -0.58 -0.43 -0.43 -0.58 -0.58 -0.43 -0.43 -0.43 -0.58 -0.58 -0.43 0.62 -2.15
23 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30
24 -0.02 -0.02 -0.58 -0.02 -0.58 -0.58 -0.02 -0.58 -0.58 -0.58 -0.58 -0.58 -0.02 -0.02 -0.58 -0.02 -0.02 -0.58 -0.02 -0.02
25 0.62 0.62 0.62 0.60 0.62 0.62 0.62 0.62 0.60 0.60 0.60 0.62 0.62 0.60 0.62 0.62 0.62 0.62 0.62 0.62
26 0.66 -0.50 0.66 0.66 -0.50 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66
27 0.71 0.24 0.71 0.71 0.24 0.71 0.71 0.71 0.71 0.24 0.24 0.24 0.71 0.71 0.24 0.24 0.71 0.71 0.71 0.71
28 -0.41 -0.41 -0.41 0.24 -0.41 -0.41 -0.41 0.24 0.24 -0.41 -0.41 -0.41 -0.41 -0.41 -0.41 -0.41 -0.41 0.24 0.24 0.24
29 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
30 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.29 0.77 0.29 0.29 0.29 0.29 0.29 0.77 0.29 0.29 0.29 0.29
31 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
32 1.30 1.30 1.09 1.09 1.30 1.30 1.30 1.30 1.09 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.09
33 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41 0.41
34 -0.81 -1.33 -0.81 -1.33 -1.33 -0.81 -1.33 -0.81 -1.33 -1.33 -0.81 -0.81 -1.33 0.14 0.14 -1.33 -1.33 0.14 -0.81 -1.33
35 -0.35 -0.35 -0.35 -0.35 -0.35 -0.35 -0.35 -0.35 -0.35 0.26 -0.35 -0.35 -0.35 0.26 -0.35 0.26 -0.35 -0.35 -0.35 -0.35
36 0.65 0.49 0.49 0.65 0.65 0.65 0.65 0.49 0.65 0.49 0.65 0.49 0.49 0.49 0.65 0.49 0.65 0.65 0.65 0.65
37 0.28 0.28 -0.59 0.28 -0.59 -0.59 0.28 0.28 -0.59 -1.13 -0.59 0.28 0.28 0.28 -0.59 -0.59 0.28 -0.59 -0.59 0.28
38 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08 0.08
44 0.47 0.47 0.47 0.08 0.47 0.47 0.47 0.47 0.08 0.08 0.08 0.47 0.47 0.08 0.47 0.47 0.08 0.47 0.08 0.47
45 0.24 0.24 0.24 0.24 0.24 -0.41 0.24 0.24 0.24 0.24 0.24 0.24 0.71 0.24 0.24 -0.88 -0.41 0.24 -0.41 0.24
46 0.37 1.32 1.32 0.37 1.32 1.32 0.37 1.32 0.37 1.32 0.96 0.37 0.37 1.32 1.32 0.37 0.37 1.32 0.37 0.37
47 0.44 0.08 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.08 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44
48 0.51 0.51 0.49 0.49 0.51 0.49 0.49 0.49 0.49 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.49 0.51 0.49 0.51
49 -0.42 -0.42 -0.42 -0.42 -0.20 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.42 -0.20 -0.20 -0.42 -0.42 -0.42 -0.42
50 0.71 1.18 0.71 1.18 1.18 1.18 1.18 0.71 1.18 1.18 1.18 1.18 1.18 1.18 1.18 1.18 0.71 1.18 0.71 1.18
51 0.41 -0.68 0.41 -0.68 -0.68 -0.68 -0.68 0.41 -0.68 0.41 -0.68 0.41 0.41 -0.68 0.41 -0.68 0.41 -0.68 0.41 -0.68
52 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
53 0.51 0.23 0.51 0.51 0.23 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.51 0.23 0.51 0.51 0.51
54 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
55 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 0.10 -2.38 0.10 0.10 0.10 0.10 0.10 0.10 0.10 -2.38 0.10 0.10
56 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
57 1.32 0.37 0.37 0.37 1.32 0.37 0.37 0.37 0.37 1.32 1.32 1.32 1.32 1.32 1.32 1.32 0.37 1.32 0.37 1.32
58 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
59 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75
60 -0.52 0.14 -0.52 -0.52 -0.52 0.59 0.14 -0.52 0.14 0.59 -0.52 -0.52 0.59 0.14 -0.52 0.59 0.14 0.59 0.14 -0.52
61 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75 1.75
62 0.17 0.34 0.17 0.17 0.34 0.17 0.34 0.17 0.17 0.34 0.34 0.17 0.59 0.17 0.34 0.17 0.34 0.34 0.17 0.17
63 0.51 -0.26 0.51 -0.26 0.51 0.51 -0.26 -0.26 -0.26 0.09 -0.26 0.51 0.51 0.09 0.51 -0.26 -0.26 0.51 -0.26 -0.26
64 0.66 -0.50 -0.50 0.66 -0.50 -0.50 -0.50 -0.50 0.66 0.66 -0.50 0.66 0.66 -0.50 -0.50 0.66 -0.50 0.66 -0.50 0.66
65 0.66 0.66 0.07 0.07 0.07 0.66 0.66 0.66 0.66 0.66 0.07 0.07 0.07 0.66 0.66 0.07 0.66 0.07 0.66 0.66
66 -0.29 -0.29 0.30 0.30 0.30 0.30 0.30 0.41 -0.29 0.30 -0.29 0.41 -0.29 -0.29 -0.29 -0.29 0.30 -0.29 -0.29 0.41
67 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76
68 -0.94 -0.94 -0.94 -0.50 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -1.37 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94 -0.94
69 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76
70 0.86 -0.55 -0.55 -0.88 -0.55 0.50 -0.88 -0.55 -0.55 -0.55 -0.88 0.50 -0.55 -0.55 -0.55 0.50 -0.55 0.50 -0.55 0.50
71 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76
72 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76
73 0.71 0.71 -0.30 0.71 0.71 1.30 -0.30 0.16 0.16 -0.30 0.71 0.71 -0.30 -0.30 0.71 0.71 -0.30 0.71 -0.30 0.71
74 0.76 0.44 0.44 -0.02 0.44 0.44 0.44 -0.02 -0.02 -0.02 -0.02 -0.02 0.44 0.44 -0.02 -0.02 0.44 -0.02 0.44 -0.02
75 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76 0.76
76 0.71 1.30 1.30 1.30 1.30 1.30 1.30 1.30 0.71 0.71 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 0.71 0.71
77 0.62 0.62 0.60 -0.43 0.60 0.62 0.62 0.60 0.62 0.62 0.62 -0.43 0.62 0.62 -0.43 0.62 0.62 -0.43 0.60 0.62
78 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.56 0.66 0.66 0.56 0.56 0.66 0.66 0.66 0.66 0.66 0.66 0.66
79 0.71 0.71 0.71 0.71 0.71 0.71 0.16 0.16 0.71 0.71 0.71 0.16 0.16 0.16 0.16 0.71 0.16 0.16 0.16 0.16
80 1.04 0.71 1.04 1.04 1.04 0.71 1.04 0.71 1.04 0.71 0.71 0.71 1.04 0.71 0.71 0.71 1.04 1.04 0.71 1.04
81 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44 0.44
#Reported_Model_Average 0.436 0.327 0.358 0.364 0.342 0.425 0.342 0.361 0.348 0.353 0.331 0.384 0.422 0.388 0.383 0.369 0.353 0.380 0.334 0.377
#Overall_Average_Reported 0.369
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
19.000 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0
20.000 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
21.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
22.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
23.000 0 1 1 0 0 2 0 0 0 2 0 1 0 0 0 1 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 1 0
27.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
28.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
29.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
30.000 0 1 1 1 1 1 1 0 1 0 0 1 0 1 0 0 1 1 0 0
31.000 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0
32.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
33.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
34.000 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0
35.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
36.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
37.000 0 0 0 0 0 1 0 0 1 0 0 0 0 1 0 0 0 0 1 0
38.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0
44.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0
45.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0
46.000 0 0 0 1 0 0 0 0 1 1 0 1 0 2 1 1 1 1 3 1
47.000 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 1 0
48.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0
49.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
50.000 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0
51.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
52.000 0 1 1 1 1 2 1 0 1 1 0 1 0 1 0 0 1 1 0 0
53.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
54.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
55.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
56.000 0 0 2 0 0 0 0 2 0 2 0 2 2 2 0 0 2 0 2 0
57.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
58.000 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
59.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
60.000 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 2 0
61.000 0 0 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 1 0
62.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
63.000 0 0 0 1 0 0 0 0 0 1 0 1 0 1 1 0 1 1 1 1
64.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
65.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
66.000 0 0 0 0 0 2 0 0 0 0 0 1 0 0 0 0 0 0 2 0
67.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
68.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0
69.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
70.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
71.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
72.000 0 1 1 0 0 1 0 0 0 1 0 1 0 0 0 1 0 0 0 0
73.000 1 0 0 0 0 0 0 2 0 0 0 0 0 0 0 2 0 0 0 1
74.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
75.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
76.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
77.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
78.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
79.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
80.000 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 1 0 1 1 0
81.000 0 0 0 0 0 1 0 0 0 2 0 0 1 1 2 1 0 1 1 1
#Reported_Model_Average 0.034 0.086 0.103 0.069 0.069 0.207 0.034 0.069 0.069 0.190 0.017 0.172 0.086 0.155 0.121 0.190 0.138 0.103 0.345 0.069
#Overall_Average_Reported 0.116
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1418:A 85 LEU 2HD1 :A 85 LEU C : -0.568: 0
: 1418:A 85 LEU O :A 85 LEU 2HD1 : -0.523: 0
: 1418:A 85 LEU C :A 85 LEU CD1 : -0.410: 0
: 1418:A 42 HIS N :A 40 GLY O : -0.531: 0
: 1418:A 73 LEU 1HD2 :A 13 THR HB : -0.492: 0
: 1418:A 87 LEU O :A 88 ASP 1HB : -0.446: 0
: 1418:A 58 GLN O :A 1 MET 1HG : -0.418: 0
#sum2 ::4.94 clashscore : 4.94 clashscore B<40
#summary::1418 atoms:1418 atoms B<40:160268 potential dots:10020.0 A^2:7 bumps:7 bumps B<40:467.5 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1418:A 20 VAL HB :A 18 ASN OD1 : -0.450: 0
: 1418:A 72 ALA HA :A 23 LEU 2HD2 : -0.418: 0
: 1418:A 52 VAL HA :A 30 LEU 2HD2 : -0.405: 0
#sum2 ::2.12 clashscore : 2.12 clashscore B<40
#summary::1418 atoms:1418 atoms B<40:160340 potential dots:10020.0 A^2:3 bumps:3 bumps B<40:427 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1418:A 52 VAL HA :A 30 LEU 2HD2 : -0.465: 0
: 1418:A 72 ALA HA :A 23 LEU 2HD2 : -0.443: 0
: 1418:A 56 LYS 1HD :A 56 LYS N : -0.431: 0
#sum2 ::2.12 clashscore : 2.12 clashscore B<40
#summary::1418 atoms:1418 atoms B<40:160287 potential dots:10020.0 A^2:3 bumps:3 bumps B<40:457.1 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1418:A 85 LEU N :A 85 LEU 3HD2 : -0.523: 0
: 1418:A 85 LEU N :A 85 LEU CD2 : -0.415: 0
: 1418:A 52 VAL HA :A 30 LEU 2HD2 : -0.456: 0
: 1418:A 11 MET SD :A 11 MET C : -0.422: 0
: 1418:A 84 PRO 1HD :A 83 THR HB : -0.410: 0
: 1418:A 46 PHE CD1 :A 63 ASN HA : -0.408: 0
#sum2 ::4.23 clashscore : 4.23 clashscore B<40
#summary::1418 atoms:1418 atoms B<40:160152 potential dots:10010.0 A^2:6 bumps:6 bumps B<40:510 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1418:A 11 MET N :A 11 MET SD : -0.537: 0
: 1418:A 8 HIS 2HB :A 10 HIS H : -0.476: 0
: 1418:A 52 VAL HA :A 30 LEU 2HD2 : -0.443: 0
: 1418:A 41 SER 2HB :A 40 GLY O : -0.410: 0
: 1418:A 31 LYS O :A 50 VAL HA : -0.409: 0
#sum2 ::3.53 clashscore : 3.53 clashscore B<40
#summary::1418 atoms:1418 atoms B<40:160232 potential dots:10010.0 A^2:5 bumps:5 bumps B<40:471.7 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1418:A 11 MET SD :A 66 VAL 3HG1 : -0.598: 0
: 1418:A 61 GLY O :A 66 VAL HB : -0.409: 0
: 1418:A 37 GLU 2HG :A 34 LEU 1HD2 : -0.467: 0
: 1418:A 52 VAL HA :A 30 LEU 2HD2 : -0.450: 0
: 1418:A 72 ALA HA :A 23 LEU 2HD2 : -0.418: 0
: 1418:A 52 VAL 1HG2 :A 23 LEU 1HD2 : -0.407: 0
: 1418:A 81 PRO O :A 83 THR N : -0.416: 0
#sum2 ::4.94 clashscore : 4.94 clashscore B<40
#summary::1418 atoms:1418 atoms B<40:160217 potential dots:10010.0 A^2:7 bumps:7 bumps B<40:491.8 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1418:A 52 VAL HA :A 30 LEU 2HD2 : -0.413: 0
: 1418:A 7 HIS O :A 8 HIS C : -0.408: 0
#sum2 ::1.41 clashscore : 1.41 clashscore B<40
#summary::1418 atoms:1418 atoms B<40:160145 potential dots:10010.0 A^2:2 bumps:2 bumps B<40:475.6 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1418:A 17 LYS 1HB :A 14 LYS 1HB : -0.445: 0
: 1418:A 56 LYS 1HD :A 56 LYS N : -0.428: 0
: 1418:A 73 LEU 3HD2 :A 73 LEU HA : -0.408: 0
#sum2 ::2.12 clashscore : 2.12 clashscore B<40
#summary::1418 atoms:1418 atoms B<40:160454 potential dots:10030.0 A^2:3 bumps:3 bumps B<40:457.6 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1418:A 85 LEU O :A 85 LEU 2HD1 : -0.734: 0
: 1418:A 85 LEU 2HD1 :A 85 LEU C : -0.603: 0
: 1418:A 85 LEU C :A 85 LEU CD1 : -0.404: 0
: 1418:A 3 HIS O :A 4 HIS 1HB : -0.477: 0
: 1418:A 52 VAL HA :A 30 LEU 2HD2 : -0.437: 0
: 1418:A 37 GLU 2HG :A 46 PHE CE2 : -0.436: 0
#sum2 ::4.23 clashscore : 4.23 clashscore B<40
#summary::1418 atoms:1418 atoms B<40:160510 potential dots:10030.0 A^2:6 bumps:6 bumps B<40:462.1 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1418:A 81 PRO O :A 82 ASP 1HB : -0.513: 0
: 1418:A 80 PHE N :A 81 PRO CD : -0.447: 0
: 1418:A 72 ALA HA :A 23 LEU 2HD2 : -0.478: 0
: 1418:A 52 VAL 1HG2 :A 23 LEU 1HD2 : -0.427: 0
: 1418:A 56 LYS 1HD :A 56 LYS N : -0.445: 0
: 1418:A 46 PHE CD1 :A 63 ASN HA : -0.420: 0
#sum2 ::4.23 clashscore : 4.23 clashscore B<40
#summary::1418 atoms:1418 atoms B<40:160259 potential dots:10020.0 A^2:6 bumps:6 bumps B<40:500.1 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1418:A 85 LEU 2HD1 :A 85 LEU C : -0.595: 0
: 1418:A 85 LEU O :A 85 LEU 2HD1 : -0.487: 0
: 1418:A 85 LEU C :A 85 LEU CD1 : -0.423: 0
: 1418:A 19 PRO 2HD :A 13 THR H : -0.430: 0
#sum2 ::2.82 clashscore : 2.82 clashscore B<40
#summary::1418 atoms:1418 atoms B<40:160195 potential dots:10010.0 A^2:4 bumps:4 bumps B<40:509.4 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1418:A 14 LYS 2HB :A 13 THR O : -0.504: 0
: 1418:A 13 THR O :A 14 LYS CB : -0.451: 0
: 1418:A 56 LYS 1HD :A 56 LYS N : -0.484: 0
: 1418:A 52 VAL HA :A 30 LEU 2HD2 : -0.469: 0
: 1418:A 85 LEU 2HD1 :A 85 LEU C : -0.430: 0
: 1418:A 66 VAL 2HG1 :A 61 GLY 2HA : -0.425: 0
: 1418:A 46 PHE CD1 :A 63 ASN HA : -0.417: 0
: 1418:A 72 ALA HA :A 23 LEU 2HD2 : -0.411: 0
#sum2 ::5.64 clashscore : 5.64 clashscore B<40
#summary::1418 atoms:1418 atoms B<40:160324 potential dots:10020.0 A^2:8 bumps:8 bumps B<40:466.3 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1418:A 4 HIS CG :A 12 LEU 1HD1 : -0.780: 0
: 1418:A 4 HIS CG :A 12 LEU CD1 : -0.407: 0
: 1418:A 81 PRO O :A 82 ASP 1HB : -0.546: 0
: 1418:A 47 VAL 2HG2 :A 60 ALA 2HB : -0.464: 0
: 1418:A 56 LYS 1HD :A 56 LYS N : -0.459: 0
: 1418:A 14 LYS O :A 15 HIS 1HB : -0.422: 0
#sum2 ::4.23 clashscore : 4.23 clashscore B<40
#summary::1418 atoms:1418 atoms B<40:160203 potential dots:10010.0 A^2:6 bumps:6 bumps B<40:481.2 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1418:A 81 PRO O :A 82 ASP 1HB : -0.510: 0
: 1418:A 46 PHE CD1 :A 63 ASN HA : -0.480: 0
: 1418:A 37 GLU 2HG :A 46 PHE CE2 : -0.405: 0
: 1418:A 56 LYS 1HD :A 56 LYS N : -0.463: 0
: 1418:A 3 HIS O :A 4 HIS 1HB : -0.462: 0
: 1418:A 3 HIS O :A 4 HIS CB : -0.418: 0
: 1418:A 52 VAL HA :A 30 LEU 2HD2 : -0.459: 0
: 1418:A 85 LEU 2HD1 :A 85 LEU C : -0.407: 0
#sum2 ::5.64 clashscore : 5.64 clashscore B<40
#summary::1418 atoms:1418 atoms B<40:160318 potential dots:10020.0 A^2:8 bumps:8 bumps B<40:432.2 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1418:A 81 PRO O :A 82 ASP 1HB : -0.519: 0
: 1418:A 80 PHE N :A 81 PRO CD : -0.423: 0
: 1418:A 68 LYS 2HG :A 48 MET 2HG : -0.431: 0
: 1418:A 85 LEU N :A 85 LEU 2HD1 : -0.423: 0
: 1418:A 46 PHE CD1 :A 63 ASN HA : -0.405: 0
#sum2 ::3.53 clashscore : 3.53 clashscore B<40
#summary::1418 atoms:1418 atoms B<40:160423 potential dots:10030.0 A^2:5 bumps:5 bumps B<40:441.9 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1418:A 60 ALA HA :A 46 PHE O : -0.418: 0
: 1418:A 39 GLY 1HA :A 44 LYS 1HD : -0.414: 0
: 1418:A 72 ALA HA :A 23 LEU 2HD2 : -0.410: 0
: 1418:A 3 HIS 2HB :A 8 HIS HA : -0.410: 0
: 1418:A 80 PHE N :A 81 PRO CD : -0.409: 0
: 1418:A 50 VAL HA :A 31 LYS O : -0.407: 0
: 1418:A 73 LEU 3HD2 :A 73 LEU HA : -0.401: 0
#sum2 ::4.94 clashscore : 4.94 clashscore B<40
#summary::1418 atoms:1418 atoms B<40:160400 potential dots:10020.0 A^2:7 bumps:7 bumps B<40:475.5 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1418:A 10 HIS O :A 11 MET 1HB : -0.517: 0
: 1418:A 56 LYS 1HD :A 56 LYS N : -0.507: 0
: 1418:A 45 ARG H :A 38 THR HB : -0.501: 0
: 1418:A 46 PHE CD1 :A 63 ASN HA : -0.460: 0
: 1418:A 18 ASN HA :A 12 LEU HA : -0.405: 0
: 1418:A 16 GLY 1HA :A 12 LEU 2HB : -0.402: 0
: 1418:A 52 VAL HA :A 30 LEU 2HD2 : -0.404: 0
#sum2 ::4.94 clashscore : 4.94 clashscore B<40
#summary::1418 atoms:1418 atoms B<40:160239 potential dots:10010.0 A^2:7 bumps:7 bumps B<40:478.1 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1418:A 5 HIS O :A 7 HIS N : -0.467: 0
: 1418:A 46 PHE CD1 :A 63 ASN HA : -0.449: 0
: 1418:A 80 PHE N :A 81 PRO CD : -0.445: 0
: 1418:A 52 VAL HA :A 30 LEU 2HD2 : -0.417: 0
#sum2 ::2.82 clashscore : 2.82 clashscore B<40
#summary::1418 atoms:1418 atoms B<40:160376 potential dots:10020.0 A^2:4 bumps:4 bumps B<40:484.9 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1418:A 13 THR O :A 13 THR 3HG2 : -0.713: 0
: 1418:A 13 THR O :A 13 THR CG2 : -0.489: 0
: 1418:A 8 HIS O :A 1 MET N : -0.599: 0
: 1418:A 37 GLU 2HG :A 46 PHE CE2 : -0.517: 0
: 1418:A 60 ALA HA :A 46 PHE O : -0.453: 0
: 1418:A 63 ASN HA :A 46 PHE CD1 : -0.404: 0
: 1418:A 47 VAL 2HG2 :A 60 ALA 2HB : -0.403: 0
: 1418:A 80 PHE CZ :A 26 LYS 2HB : -0.460: 0
: 1418:A 66 VAL CG2 :A 10 HIS HA : -0.437: 0
: 1418:A 66 VAL 2HG1 :A 61 GLY 2HA : -0.400: 0
: 1418:A 56 LYS 1HD :A 56 LYS N : -0.435: 0
: 1418:A 48 MET SD :A 34 LEU HA : -0.435: 0
: 1418:A 81 PRO O :A 82 ASP 1HB : -0.426: 0
: 1418:A 18 ASN O :A 17 LYS O : -0.414: 0
: 1418:A 5 HIS O :A 6 HIS CB : -0.410: 0
: 1418:A 31 LYS O :A 50 VAL HA : -0.407: 0
#sum2 ::11.28 clashscore : 11.28 clashscore B<40
#summary::1418 atoms:1418 atoms B<40:160486 potential dots:10030.0 A^2:16 bumps:16 bumps B<40:382.4 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 1418:A 81 PRO O :A 82 ASP 1HB : -0.551: 0
: 1418:A 14 LYS N :A 13 THR 3HG2 : -0.482: 0
: 1418:A 14 LYS 2HB :A 17 LYS 1HB : -0.480: 0
: 1418:A 73 LEU 1HD2 :A 13 THR HB : -0.408: 0
: 1418:A 12 LEU 3HD1 :A 16 GLY 1HA : -0.477: 0
: 1418:A 9 SER 2HB :A 8 HIS O : -0.468: 0
: 1418:A 46 PHE CD1 :A 63 ASN HA : -0.435: 0
: 1418:A 6 HIS O :A 11 MET SD : -0.431: 0
: 1418:A 40 GLY O :A 41 SER 1HB : -0.422: 0
#sum2 ::6.35 clashscore : 6.35 clashscore B<40
#summary::1418 atoms:1418 atoms B<40:160255 potential dots:10020.0 A^2:9 bumps:9 bumps B<40:486.3 score
Output from PDB validation software
Summary from PDB validation
May. 10, 08:58:01 2013
[ Text modified to reflect that this was run under PSVS - Aneerban Bhattacharya: Dec 2005 ]
The following checks were made on :
-----------------------------------------
CLOSE CONTACTS
==> Distances smaller than 2.2 Angstroms are considered as close contacts
for heavy atoms, 1.6 Angstroms for hydrogens.
none
DISTANCES AND ANGLES
We have checked your intra and intermolecular distances and angles with the
procedures currently in place at PDB:
==> Bond and angle checks are performed by first computing the average rms
error for all bonds and angles relative to standard values for nucleotide
units [L. Clowney et al., Geometric Parameters in Nucleic Acids: Nitrogenous
Bases, J.Am.Chem.Soc. 1996, 118, 509-518; A. Gelbin et al., Geometric
Parameters in Nucleic Acids: Sugar and Phosphate Constituents, J.Am.Chem.Soc.
1996, 118, 519-529] and amino acid units [R.A. Engh and R. Huber, Accurate
Bond and Angle Parameters for X-ray protein structure refinement, Acta
Crystallogr. 1991, A47, 392-400]. Any bond or angle which deviates from the
dictionary values by more than six times this computed rms error is
identified as an outlier.
*** Covalent Bond Lengths:
The RMS deviation for covalent bonds relative to the standard
dictionary is 0.011 Angstroms
All covalent bonds lie within a 6.0*RMSD range about the
standard dictionary values.
*** Covalent Angle Values:
The RMS deviation for covalent angles relative to the standard
dictionary is 0.6 degrees.
The following table contains a list of the covalent bond angles
greater than 6.0*RMSD.
Deviation Residue Chain Sequence Model AT1 - AT2 - AT3 Bond Dictionary
Name ID Number Angle Value
--------------------------------------------------------------------------------
4.3 HIS A 7 8 N - CA - C 115.5 111.2
3.8 SER A 9 14 N - CA - C 115.0 111.2
TORSION ANGLES
The torsion angle distributions have been checked. The postscript file of the
conformation rings showing the torsion angle distributions will be sent in a
separate E-mail message.
CHIRALITY
The chirality has been checked. O1P, O2P, and hydrogen atoms which do not
follow the convention defined in the IUBMB (Liebecq, C. Compendium of
Biochemical Nomenclature and Related Documents, 2nd ed.; Portland Press:
London and Chapel Hill, 1992) and IUPAC nomenclature (J.L. Markley, A. Bax,
Y. Arata, C.W. Hilbers, R. Kaptein, B.D. Sykes, P.E. Wright and K. Wüthrich,
Recommendations for the Presentation of NMR Structures of Proteins and
Nucleic Acids, Pure & Appl. Chem., Vol. 70, pp. 117-142, 1998) have been
standardized. Any other stereochemical violations are listed below.
E/Z NOMENCLATURE
E/Z nomenclature of hydrogens and/or nitrogens on Arg, Asn or Gln residues needs
to be corrected to conform with the standard for E/Z orientation presented in
[J.L. Markley, et al., Recommendations for the Presentation of NMR Structures of
Proteins and Nucleic Acids, Pure & Appl. Chem., 1998, 70, 117-142].
Model Chain Residue Residue Atom Name Original
Name Number Atom Name
----- ----- ------- ------- -------- ---------
1 A ASN 18 1HD2
1 A ASN 18 2HD2
1 A ASN 24 1HD2
1 A ASN 24 2HD2
1 A GLN 55 1HE2
1 A GLN 55 2HE2
1 A GLN 58 1HE2
1 A GLN 58 2HE2
1 A ASN 63 1HD2
1 A ASN 63 2HD2
1 A ASN 90 1HD2
1 A ASN 90 2HD2
2 A ASN 18 1HD2
2 A ASN 18 2HD2
2 A ASN 24 1HD2
2 A ASN 24 2HD2
2 A GLN 55 1HE2
2 A GLN 55 2HE2
2 A GLN 58 1HE2
2 A GLN 58 2HE2
2 A ASN 63 1HD2
2 A ASN 63 2HD2
2 A ASN 90 1HD2
2 A ASN 90 2HD2
3 A ASN 18 1HD2
3 A ASN 18 2HD2
3 A ASN 24 1HD2
3 A ASN 24 2HD2
3 A GLN 55 1HE2
3 A GLN 55 2HE2
3 A GLN 58 1HE2
3 A GLN 58 2HE2
3 A ASN 63 1HD2
3 A ASN 63 2HD2
3 A ASN 90 1HD2
3 A ASN 90 2HD2
4 A ASN 18 1HD2
4 A ASN 18 2HD2
4 A ASN 24 1HD2
4 A ASN 24 2HD2
4 A GLN 55 1HE2
4 A GLN 55 2HE2
4 A GLN 58 1HE2
4 A GLN 58 2HE2
4 A ASN 63 1HD2
4 A ASN 63 2HD2
4 A ASN 90 1HD2
4 A ASN 90 2HD2
5 A ASN 18 1HD2
5 A ASN 18 2HD2
5 A ASN 24 1HD2
5 A ASN 24 2HD2
5 A GLN 55 1HE2
5 A GLN 55 2HE2
5 A GLN 58 1HE2
5 A GLN 58 2HE2
5 A ASN 63 1HD2
5 A ASN 63 2HD2
5 A ASN 90 1HD2
5 A ASN 90 2HD2
6 A ASN 18 1HD2
6 A ASN 18 2HD2
6 A ASN 24 1HD2
6 A ASN 24 2HD2
6 A GLN 55 1HE2
6 A GLN 55 2HE2
6 A GLN 58 1HE2
6 A GLN 58 2HE2
6 A ASN 63 1HD2
6 A ASN 63 2HD2
6 A ASN 90 1HD2
6 A ASN 90 2HD2
7 A ASN 18 1HD2
7 A ASN 18 2HD2
7 A ASN 24 1HD2
7 A ASN 24 2HD2
7 A GLN 55 1HE2
7 A GLN 55 2HE2
7 A GLN 58 1HE2
7 A GLN 58 2HE2
7 A ASN 63 1HD2
7 A ASN 63 2HD2
7 A ASN 90 1HD2
7 A ASN 90 2HD2
8 A ASN 18 1HD2
8 A ASN 18 2HD2
8 A ASN 24 1HD2
8 A ASN 24 2HD2
8 A GLN 55 1HE2
8 A GLN 55 2HE2
8 A GLN 58 1HE2
8 A GLN 58 2HE2
8 A ASN 63 1HD2
8 A ASN 63 2HD2
8 A ASN 90 1HD2
8 A ASN 90 2HD2
9 A ASN 18 1HD2
9 A ASN 18 2HD2
9 A ASN 24 1HD2
9 A ASN 24 2HD2
9 A GLN 55 1HE2
9 A GLN 55 2HE2
9 A GLN 58 1HE2
9 A GLN 58 2HE2
9 A ASN 63 1HD2
9 A ASN 63 2HD2
9 A ASN 90 1HD2
9 A ASN 90 2HD2
10 A ASN 18 1HD2
10 A ASN 18 2HD2
10 A ASN 24 1HD2
10 A ASN 24 2HD2
10 A GLN 55 1HE2
10 A GLN 55 2HE2
10 A GLN 58 1HE2
10 A GLN 58 2HE2
10 A ASN 63 1HD2
10 A ASN 63 2HD2
10 A ASN 90 1HD2
10 A ASN 90 2HD2
11 A ASN 18 1HD2
11 A ASN 18 2HD2
11 A ASN 24 1HD2
11 A ASN 24 2HD2
11 A GLN 55 1HE2
11 A GLN 55 2HE2
11 A GLN 58 1HE2
11 A GLN 58 2HE2
11 A ASN 63 1HD2
11 A ASN 63 2HD2
11 A ASN 90 1HD2
11 A ASN 90 2HD2
12 A ASN 18 1HD2
12 A ASN 18 2HD2
12 A ASN 24 1HD2
12 A ASN 24 2HD2
12 A GLN 55 1HE2
12 A GLN 55 2HE2
12 A GLN 58 1HE2
12 A GLN 58 2HE2
12 A ASN 63 1HD2
12 A ASN 63 2HD2
12 A ASN 90 1HD2
12 A ASN 90 2HD2
13 A ASN 18 1HD2
13 A ASN 18 2HD2
13 A ASN 24 1HD2
13 A ASN 24 2HD2
13 A GLN 55 1HE2
13 A GLN 55 2HE2
13 A GLN 58 1HE2
13 A GLN 58 2HE2
13 A ASN 63 1HD2
13 A ASN 63 2HD2
13 A ASN 90 1HD2
13 A ASN 90 2HD2
14 A ASN 18 1HD2
14 A ASN 18 2HD2
14 A ASN 24 1HD2
14 A ASN 24 2HD2
14 A GLN 55 1HE2
14 A GLN 55 2HE2
14 A GLN 58 1HE2
14 A GLN 58 2HE2
14 A ASN 63 1HD2
14 A ASN 63 2HD2
14 A ASN 90 1HD2
14 A ASN 90 2HD2
15 A ASN 18 1HD2
15 A ASN 18 2HD2
15 A ASN 24 1HD2
15 A ASN 24 2HD2
15 A GLN 55 1HE2
15 A GLN 55 2HE2
15 A GLN 58 1HE2
15 A GLN 58 2HE2
15 A ASN 63 1HD2
15 A ASN 63 2HD2
15 A ASN 90 1HD2
15 A ASN 90 2HD2
16 A ASN 18 1HD2
16 A ASN 18 2HD2
16 A ASN 24 1HD2
16 A ASN 24 2HD2
16 A GLN 55 1HE2
16 A GLN 55 2HE2
16 A GLN 58 1HE2
16 A GLN 58 2HE2
16 A ASN 63 1HD2
16 A ASN 63 2HD2
16 A ASN 90 1HD2
16 A ASN 90 2HD2
17 A ASN 18 1HD2
17 A ASN 18 2HD2
17 A ASN 24 1HD2
17 A ASN 24 2HD2
17 A GLN 55 1HE2
17 A GLN 55 2HE2
17 A GLN 58 1HE2
17 A GLN 58 2HE2
17 A ASN 63 1HD2
17 A ASN 63 2HD2
17 A ASN 90 1HD2
17 A ASN 90 2HD2
18 A ASN 18 1HD2
18 A ASN 18 2HD2
18 A ASN 24 1HD2
18 A ASN 24 2HD2
18 A GLN 55 1HE2
18 A GLN 55 2HE2
18 A GLN 58 1HE2
18 A GLN 58 2HE2
18 A ASN 63 1HD2
18 A ASN 63 2HD2
18 A ASN 90 1HD2
18 A ASN 90 2HD2
19 A ASN 18 1HD2
19 A ASN 18 2HD2
19 A ASN 24 1HD2
19 A ASN 24 2HD2
19 A GLN 55 1HE2
19 A GLN 55 2HE2
19 A GLN 58 1HE2
19 A GLN 58 2HE2
19 A ASN 63 1HD2
19 A ASN 63 2HD2
19 A ASN 90 1HD2
19 A ASN 90 2HD2
20 A ASN 18 1HD2
20 A ASN 18 2HD2
20 A ASN 24 1HD2
20 A ASN 24 2HD2
20 A GLN 55 1HE2
20 A GLN 55 2HE2
20 A GLN 58 1HE2
20 A GLN 58 2HE2
20 A ASN 63 1HD2
20 A ASN 63 2HD2
20 A ASN 90 1HD2
20 A ASN 90 2HD2
OTHER IMPORTANT ISSUES
==> The following residues have missing atoms:
RES MOD#C SEQ ATOMS
HIS( 1 A 3) HD1
HIS( 1 A 4) HE2
HIS( 1 A 5) HE2
HIS( 1 A 6) HE2
HIS( 1 A 7) HE2
HIS( 1 A 8) HD1
HIS( 1 A 10) HD1
HIS( 1 A 15) HD1
GLU( 1 A 22) HE2
GLU( 1 A 25) HE2
GLU( 1 A 33) HE2
GLU( 1 A 37) HE2
HIS( 1 A 42) HD1
ASP( 1 A 43) HD2
GLU( 1 A 49) HE2
GLU( 1 A 51) HE2
ASP( 1 A 53) HD2
GLU( 1 A 77) HE2
ASP( 1 A 82) HD2
ASP( 1 A 88) HD2
HIS( 2 A 3) HD1
HIS( 2 A 4) HE2
HIS( 2 A 5) HE2
HIS( 2 A 6) HE2
HIS( 2 A 7) HE2
HIS( 2 A 8) HD1
HIS( 2 A 10) HD1
HIS( 2 A 15) HD1
GLU( 2 A 22) HE2
GLU( 2 A 25) HE2
GLU( 2 A 33) HE2
GLU( 2 A 37) HE2
HIS( 2 A 42) HD1
ASP( 2 A 43) HD2
GLU( 2 A 49) HE2
GLU( 2 A 51) HE2
ASP( 2 A 53) HD2
GLU( 2 A 77) HE2
ASP( 2 A 82) HD2
ASP( 2 A 88) HD2
HIS( 3 A 3) HD1
HIS( 3 A 4) HD1
HIS( 3 A 5) HE2
HIS( 3 A 6) HE2
HIS( 3 A 7) HE2
HIS( 3 A 8) HD1
HIS( 3 A 10) HD1
HIS( 3 A 15) HD1
GLU( 3 A 22) HE2
GLU( 3 A 25) HE2
GLU( 3 A 33) HE2
GLU( 3 A 37) HE2
HIS( 3 A 42) HD1
ASP( 3 A 43) HD2
GLU( 3 A 49) HE2
GLU( 3 A 51) HE2
ASP( 3 A 53) HD2
GLU( 3 A 77) HE2
ASP( 3 A 82) HD2
ASP( 3 A 88) HD2
HIS( 4 A 3) HE2
HIS( 4 A 4) HE2
HIS( 4 A 5) HE2
HIS( 4 A 6) HE2
HIS( 4 A 7) HE2
HIS( 4 A 8) HD1
HIS( 4 A 10) HD1
HIS( 4 A 15) HD1
GLU( 4 A 22) HE2
GLU( 4 A 25) HE2
GLU( 4 A 33) HE2
GLU( 4 A 37) HE2
HIS( 4 A 42) HD1
ASP( 4 A 43) HD2
GLU( 4 A 49) HE2
GLU( 4 A 51) HE2
ASP( 4 A 53) HD2
GLU( 4 A 77) HE2
ASP( 4 A 82) HD2
ASP( 4 A 88) HD2
HIS( 5 A 3) HD1
HIS( 5 A 4) HD1
HIS( 5 A 5) HD1
HIS( 5 A 6) HD1
HIS( 5 A 7) HD1
HIS( 5 A 8) HE2
HIS( 5 A 10) HD1
HIS( 5 A 15) HD1
GLU( 5 A 22) HE2
GLU( 5 A 25) HE2
GLU( 5 A 33) HE2
GLU( 5 A 37) HE2
HIS( 5 A 42) HD1
ASP( 5 A 43) HD2
GLU( 5 A 49) HE2
GLU( 5 A 51) HE2
ASP( 5 A 53) HD2
GLU( 5 A 77) HE2
ASP( 5 A 82) HD2
ASP( 5 A 88) HD2
HIS( 6 A 3) HE2
HIS( 6 A 4) HD1
HIS( 6 A 5) HE2
HIS( 6 A 6) HD1
HIS( 6 A 7) HD1
HIS( 6 A 8) HD1
HIS( 6 A 10) HD1
HIS( 6 A 15) HD1
GLU( 6 A 22) HE2
GLU( 6 A 25) HE2
GLU( 6 A 33) HE2
GLU( 6 A 37) HE2
HIS( 6 A 42) HD1
ASP( 6 A 43) HD2
GLU( 6 A 49) HE2
GLU( 6 A 51) HE2
ASP( 6 A 53) HD2
GLU( 6 A 77) HE2
ASP( 6 A 82) HD2
ASP( 6 A 88) HD2
HIS( 7 A 3) HE2
HIS( 7 A 4) HD1
HIS( 7 A 5) HD1
HIS( 7 A 6) HE2
HIS( 7 A 7) HE2
HIS( 7 A 8) HE2
HIS( 7 A 10) HD1
HIS( 7 A 15) HD1
GLU( 7 A 22) HE2
GLU( 7 A 25) HE2
GLU( 7 A 33) HE2
GLU( 7 A 37) HE2
HIS( 7 A 42) HD1
ASP( 7 A 43) HD2
GLU( 7 A 49) HE2
GLU( 7 A 51) HE2
ASP( 7 A 53) HD2
GLU( 7 A 77) HE2
ASP( 7 A 82) HD2
ASP( 7 A 88) HD2
HIS( 8 A 3) HD1
HIS( 8 A 4) HD1
HIS( 8 A 5) HD1
HIS( 8 A 6) HD1
HIS( 8 A 7) HE2
HIS( 8 A 8) HE2
HIS( 8 A 10) HD1
HIS( 8 A 15) HD1
GLU( 8 A 22) HE2
GLU( 8 A 25) HE2
GLU( 8 A 33) HE2
GLU( 8 A 37) HE2
HIS( 8 A 42) HD1
ASP( 8 A 43) HD2
GLU( 8 A 49) HE2
GLU( 8 A 51) HE2
ASP( 8 A 53) HD2
GLU( 8 A 77) HE2
ASP( 8 A 82) HD2
ASP( 8 A 88) HD2
HIS( 9 A 3) HD1
HIS( 9 A 4) HD1
HIS( 9 A 5) HD1
HIS( 9 A 6) HD1
HIS( 9 A 7) HD1
HIS( 9 A 8) HE2
HIS( 9 A 10) HD1
HIS( 9 A 15) HD1
GLU( 9 A 22) HE2
GLU( 9 A 25) HE2
GLU( 9 A 33) HE2
GLU( 9 A 37) HE2
HIS( 9 A 42) HD1
ASP( 9 A 43) HD2
GLU( 9 A 49) HE2
GLU( 9 A 51) HE2
ASP( 9 A 53) HD2
GLU( 9 A 77) HE2
ASP( 9 A 82) HD2
ASP( 9 A 88) HD2
HIS( 10 A 3) HE2
HIS( 10 A 4) HD1
HIS( 10 A 5) HE2
HIS( 10 A 6) HE2
HIS( 10 A 7) HE2
HIS( 10 A 8) HD1
HIS( 10 A 10) HD1
HIS( 10 A 15) HD1
GLU( 10 A 22) HE2
GLU( 10 A 25) HE2
GLU( 10 A 33) HE2
GLU( 10 A 37) HE2
HIS( 10 A 42) HD1
ASP( 10 A 43) HD2
GLU( 10 A 49) HE2
GLU( 10 A 51) HE2
ASP( 10 A 53) HD2
GLU( 10 A 77) HE2
ASP( 10 A 82) HD2
ASP( 10 A 88) HD2
HIS( 11 A 3) HD1
HIS( 11 A 4) HE2
HIS( 11 A 5) HD1
HIS( 11 A 6) HD1
HIS( 11 A 7) HD1
HIS( 11 A 8) HE2
HIS( 11 A 10) HD1
HIS( 11 A 15) HD1
GLU( 11 A 22) HE2
GLU( 11 A 25) HE2
GLU( 11 A 33) HE2
GLU( 11 A 37) HE2
HIS( 11 A 42) HD1
ASP( 11 A 43) HD2
GLU( 11 A 49) HE2
GLU( 11 A 51) HE2
ASP( 11 A 53) HD2
GLU( 11 A 77) HE2
ASP( 11 A 82) HD2
ASP( 11 A 88) HD2
HIS( 12 A 3) HD1
HIS( 12 A 4) HE2
HIS( 12 A 5) HD1
HIS( 12 A 6) HE2
HIS( 12 A 7) HE2
HIS( 12 A 8) HE2
HIS( 12 A 10) HD1
HIS( 12 A 15) HD1
GLU( 12 A 22) HE2
GLU( 12 A 25) HE2
GLU( 12 A 33) HE2
GLU( 12 A 37) HE2
HIS( 12 A 42) HD1
ASP( 12 A 43) HD2
GLU( 12 A 49) HE2
GLU( 12 A 51) HE2
ASP( 12 A 53) HD2
GLU( 12 A 77) HE2
ASP( 12 A 82) HD2
ASP( 12 A 88) HD2
HIS( 13 A 3) HD1
HIS( 13 A 4) HE2
HIS( 13 A 5) HE2
HIS( 13 A 6) HD1
HIS( 13 A 7) HD1
HIS( 13 A 8) HD1
HIS( 13 A 10) HD1
HIS( 13 A 15) HD1
GLU( 13 A 22) HE2
GLU( 13 A 25) HE2
GLU( 13 A 33) HE2
GLU( 13 A 37) HE2
HIS( 13 A 42) HD1
ASP( 13 A 43) HD2
GLU( 13 A 49) HE2
GLU( 13 A 51) HE2
ASP( 13 A 53) HD2
GLU( 13 A 77) HE2
ASP( 13 A 82) HD2
ASP( 13 A 88) HD2
HIS( 14 A 3) HD1
HIS( 14 A 4) HD1
HIS( 14 A 5) HD1
HIS( 14 A 6) HD1
HIS( 14 A 7) HE2
HIS( 14 A 8) HD1
HIS( 14 A 10) HD1
HIS( 14 A 15) HD1
GLU( 14 A 22) HE2
GLU( 14 A 25) HE2
GLU( 14 A 33) HE2
GLU( 14 A 37) HE2
HIS( 14 A 42) HD1
ASP( 14 A 43) HD2
GLU( 14 A 49) HE2
GLU( 14 A 51) HE2
ASP( 14 A 53) HD2
GLU( 14 A 77) HE2
ASP( 14 A 82) HD2
ASP( 14 A 88) HD2
HIS( 15 A 3) HD1
HIS( 15 A 4) HE2
HIS( 15 A 5) HE2
HIS( 15 A 6) HE2
HIS( 15 A 7) HE2
HIS( 15 A 8) HE2
HIS( 15 A 10) HD1
HIS( 15 A 15) HD1
GLU( 15 A 22) HE2
GLU( 15 A 25) HE2
GLU( 15 A 33) HE2
GLU( 15 A 37) HE2
HIS( 15 A 42) HD1
ASP( 15 A 43) HD2
GLU( 15 A 49) HE2
GLU( 15 A 51) HE2
ASP( 15 A 53) HD2
GLU( 15 A 77) HE2
ASP( 15 A 82) HD2
ASP( 15 A 88) HD2
HIS( 16 A 3) HD1
HIS( 16 A 4) HD1
HIS( 16 A 5) HE2
HIS( 16 A 6) HE2
HIS( 16 A 7) HE2
HIS( 16 A 8) HD1
HIS( 16 A 10) HD1
HIS( 16 A 15) HD1
GLU( 16 A 22) HE2
GLU( 16 A 25) HE2
GLU( 16 A 33) HE2
GLU( 16 A 37) HE2
HIS( 16 A 42) HD1
ASP( 16 A 43) HD2
GLU( 16 A 49) HE2
GLU( 16 A 51) HE2
ASP( 16 A 53) HD2
GLU( 16 A 77) HE2
ASP( 16 A 82) HD2
ASP( 16 A 88) HD2
HIS( 17 A 3) HD1
HIS( 17 A 4) HD1
HIS( 17 A 5) HD1
HIS( 17 A 6) HE2
HIS( 17 A 7) HD1
HIS( 17 A 8) HD1
HIS( 17 A 10) HD1
HIS( 17 A 15) HD1
GLU( 17 A 22) HE2
GLU( 17 A 25) HE2
GLU( 17 A 33) HE2
GLU( 17 A 37) HE2
HIS( 17 A 42) HD1
ASP( 17 A 43) HD2
GLU( 17 A 49) HE2
GLU( 17 A 51) HE2
ASP( 17 A 53) HD2
GLU( 17 A 77) HE2
ASP( 17 A 82) HD2
ASP( 17 A 88) HD2
HIS( 18 A 3) HE2
HIS( 18 A 4) HD1
HIS( 18 A 5) HD1
HIS( 18 A 6) HD1
HIS( 18 A 7) HE2
HIS( 18 A 8) HD1
HIS( 18 A 10) HD1
HIS( 18 A 15) HD1
GLU( 18 A 22) HE2
GLU( 18 A 25) HE2
GLU( 18 A 33) HE2
GLU( 18 A 37) HE2
HIS( 18 A 42) HD1
ASP( 18 A 43) HD2
GLU( 18 A 49) HE2
GLU( 18 A 51) HE2
ASP( 18 A 53) HD2
GLU( 18 A 77) HE2
ASP( 18 A 82) HD2
ASP( 18 A 88) HD2
HIS( 19 A 3) HD1
HIS( 19 A 4) HE2
HIS( 19 A 5) HD1
HIS( 19 A 6) HE2
HIS( 19 A 7) HD1
HIS( 19 A 8) HE2
HIS( 19 A 10) HD1
HIS( 19 A 15) HD1
GLU( 19 A 22) HE2
GLU( 19 A 25) HE2
GLU( 19 A 33) HE2
GLU( 19 A 37) HE2
HIS( 19 A 42) HD1
ASP( 19 A 43) HD2
GLU( 19 A 49) HE2
GLU( 19 A 51) HE2
ASP( 19 A 53) HD2
GLU( 19 A 77) HE2
ASP( 19 A 82) HD2
ASP( 19 A 88) HD2
HIS( 20 A 3) HD1
HIS( 20 A 4) HD1
HIS( 20 A 5) HE2
HIS( 20 A 6) HD1
HIS( 20 A 7) HD1
HIS( 20 A 8) HD1
HIS( 20 A 10) HD1
HIS( 20 A 15) HD1
GLU( 20 A 22) HE2
GLU( 20 A 25) HE2
GLU( 20 A 33) HE2
GLU( 20 A 37) HE2
HIS( 20 A 42) HD1
ASP( 20 A 43) HD2
GLU( 20 A 49) HE2
GLU( 20 A 51) HE2
ASP( 20 A 53) HD2
GLU( 20 A 77) HE2
ASP( 20 A 82) HD2
ASP( 20 A 88) HD2
==> The following residues have extra atoms:
RES MOD#C SEQ ATOMS
LYS( 1 A 91) O2
LYS( 2 A 91) O2
LYS( 3 A 91) O2
LYS( 4 A 91) O2
LYS( 5 A 91) O2
LYS( 6 A 91) O2
LYS( 7 A 91) O2
LYS( 8 A 91) O2
LYS( 9 A 91) O2
LYS( 10 A 91) O2
LYS( 11 A 91) O2
LYS( 12 A 91) O2
LYS( 13 A 91) O2
LYS( 14 A 91) O2
LYS( 15 A 91) O2
LYS( 16 A 91) O2
LYS( 17 A 91) O2
LYS( 18 A 91) O2
LYS( 19 A 91) O2
LYS( 20 A 91) O2
HR4527E_R3Cons_em_bcr3.pdb: Missing KEYWDS records
HR4527E_R3Cons_em_bcr3.pdb: Missing TITLE record