Detailed results of SR384_R3Cons_em_bcr3 by PSVS
Output from PDBStat
Constraints analysis
table of NOE constraints
# -------------- SUMMARY OF RESTRAINTS ---------------
# TOTAL NUMBER OF NOE RESTRAINTS : 1023
# INTRA-RESIDUE RESTRAINTS (I=J) : 306
# SEQUENTIAL RESTRAINTS (I-J)=1 : 207
# BACKBONE-BACKBONE : 37
# BACKBONE-SIDE CHAIN : 15
# SIDE CHAIN-SIDE CHAIN : 155
# MEDIUM RANGE RESTRAINTS 1<(I-J)<5 : 318
# BACKBONE-BACKBONE : 70
# BACKBONE-SIDE CHAIN : 99
# SIDE CHAIN-SIDE CHAIN : 149
# LONG RANGE RESTRAINTS (I-J)>=5 : 192
# TOTAL HYDROGEN BOND RESTRAINTS : 0
# LONG RANGE H-BOND RESTR. (I-J)>=5 : 0
# DISULFIDE RESTRAINTS : 0
# INTRA-CHAIN RESTRAINTS : 1023
# 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
ILE 2 5 19.5 2.0 6.0 11.5 0.0
SER 3 0 5.5 2.0 3.5 0.0 0.0
ASN 4 0 6.0 1.0 5.0 0.0 0.0
ALA 5 0 4.0 1.5 2.5 0.0 0.0
LYS 6 15 19.5 3.0 8.5 8.0 0.0
ILE 7 12 21.0 7.5 11.5 2.0 0.0
ALA 8 1 13.0 6.0 7.0 0.0 0.0
ARG 9 16 23.0 4.0 14.0 5.0 0.0
ILE 10 12 34.0 6.0 9.0 19.0 0.0
ASN 11 6 17.0 4.5 12.5 0.0 0.0
GLU 12 6 20.0 7.5 12.5 0.0 0.0
LEU 13 10 46.0 9.0 17.5 19.5 0.0
ALA 14 1 14.0 4.0 7.0 3.0 0.0
ALA 15 1 9.0 2.5 6.5 0.0 0.0
LYS 16 17 27.0 3.5 12.5 11.0 0.0
ALA 17 1 15.5 3.0 5.5 7.0 0.0
LYS 18 14 11.0 4.5 6.5 0.0 0.0
ALA 19 1 11.5 5.5 6.0 0.0 0.0
GLY 20 0 10.0 5.0 5.0 0.0 0.0
VAL 21 2 15.5 5.5 4.0 6.0 0.0
ILE 22 13 33.5 7.5 6.0 20.0 0.0
THR 23 2 16.5 8.0 8.5 0.0 0.0
GLU 24 6 10.0 6.0 4.0 0.0 0.0
GLU 25 6 9.5 4.0 5.5 0.0 0.0
GLU 26 7 18.5 2.5 12.5 3.5 0.0
LYS 27 13 22.5 4.5 9.5 8.5 0.0
ALA 28 1 12.5 5.0 7.0 0.5 0.0
GLU 29 8 18.0 6.0 8.5 3.5 0.0
GLN 30 10 46.0 8.0 17.0 21.0 0.0
GLN 31 12 15.0 7.0 7.5 0.5 0.0
LYS 32 17 7.5 4.0 3.5 0.0 0.0
LEU 33 11 32.0 2.5 14.0 15.5 0.0
ARG 34 16 29.0 5.5 16.0 7.5 0.0
GLN 35 10 10.5 6.0 4.5 0.0 0.0
GLU 36 7 20.0 6.0 7.0 7.0 0.0
TYR 37 4 27.5 10.5 4.5 12.5 0.0
LEU 38 11 20.0 9.0 11.0 0.0 0.0
LYS 39 14 6.0 4.0 2.0 0.0 0.0
GLY 40 0 1.5 1.5 0.0 0.0 0.0
PHE 41 3 9.0 2.0 7.0 0.0 0.0
ARG 42 4 2.0 2.0 0.0 0.0 0.0
SER 43 0 0.0 0.0 0.0 0.0 0.0
SER 44 0 0.0 0.0 0.0 0.0 0.0
MET 45 0 0.0 0.0 0.0 0.0 0.0
LYS 46 5 1.5 1.5 0.0 0.0 0.0
LEU 47 4 4.0 4.0 0.0 0.0 0.0
GLU 48 2 2.5 2.5 0.0 0.0 0.0
# TOTAL 306 717.0 207.0 318.0 192.0 0.0
# TOTAL NUMBER OF RESTRAINTS (CHECKING): 1023.0
List of conformationally-resticting NOE constraints
assign ((resid 7 and name HA )) ( (resid 10 and name HG11 )) 4.53 2.73 0.45
assign ((resid 24 and name HA )) ( (resid 27 and name HB2 )) 3.27 1.47 0.33
assign ((resid 33 and name HA )) ( (resid 33 and name HG )) 3.38 1.58 0.34
assign ((resid 6 and name HA )) ( (resid 6 and name HG2 )) 3.65 1.85 0.37
assign ((resid 7 and name HA )) ( (resid 7 and name HG2* )) 3.31 1.51 0.33
assign ((resid 10 and name HA )) ( (resid 10 and name HG2* )) 3.38 1.58 0.34
assign ((resid 12 and name HA )) ( (resid 12 and name HG2 )) 3.82 2.02 0.38
assign ((resid 16 and name HA )) ( (resid 16 and name HG1 )) 3.82 2.02 0.38
assign ((resid 18 and name HA )) ( (resid 18 and name HG2 )) 4.10 2.30 0.41
assign ((resid 21 and name HA )) ( (resid 21 and name HG1* )) 3.17 1.37 0.32
assign ((resid 21 and name HG2* )) ( (resid 22 and name HA )) 3.89 2.09 0.39
assign ((resid 23 and name HA )) ( (resid 23 and name HG2* )) 3.33 1.53 0.33
assign ((resid 25 and name HA )) ( (resid 25 and name HG2 )) 3.91 2.11 0.39
assign ((resid 30 and name HG2 )) ( (resid 31 and name HA )) 4.39 2.59 0.44
assign ((resid 27 and name HA )) ( (resid 27 and name HG2 )) 3.62 1.82 0.36
assign ((resid 29 and name HA )) ( (resid 29 and name HG2 )) 3.98 2.18 0.40
assign ((resid 30 and name HA )) ( (resid 30 and name HG2 )) 3.57 1.77 0.36
assign ((resid 32 and name HA )) ( (resid 32 and name HG2 )) 4.01 2.21 0.40
assign ((resid 34 and name HA )) ( (resid 34 and name HG1 )) 3.84 2.04 0.38
assign ((resid 36 and name HA )) ( (resid 36 and name HG2 )) 3.99 2.19 0.40
assign ((resid 39 and name HA )) ( (resid 39 and name HG2 )) 4.01 2.21 0.40
assign ((resid 6 and name HA )) ( (resid 6 and name HG1 )) 3.65 1.85 0.37
assign ((resid 12 and name HA )) ( (resid 12 and name HG1 )) 3.65 1.85 0.37
assign ((resid 16 and name HA )) ( (resid 16 and name HG2 )) 3.63 1.83 0.36
assign ((resid 18 and name HA )) ( (resid 18 and name HG1 )) 4.10 2.30 0.41
assign ((resid 27 and name HA )) ( (resid 30 and name HB1 )) 3.71 1.91 0.37
assign ((resid 25 and name HA )) ( (resid 25 and name HG1 )) 3.91 2.11 0.39
assign ((resid 27 and name HA )) ( (resid 27 and name HG1 )) 3.62 1.82 0.36
assign ((resid 30 and name HA )) ( (resid 30 and name HG1 )) 4.02 2.22 0.40
assign ((resid 32 and name HA )) ( (resid 32 and name HG1 )) 4.01 2.21 0.40
assign ((resid 39 and name HA )) ( (resid 39 and name HG1 )) 4.01 2.21 0.40
assign ((resid 13 and name HA )) ( (resid 16 and name HG1 )) 4.41 2.61 0.44
assign ((resid 22 and name HA )) ( (resid 22 and name HD1* )) 3.72 1.92 0.37
assign ((resid 33 and name HA )) ( (resid 33 and name HD1* )) 4.03 2.23 0.40
assign ((resid 38 and name HA )) ( (resid 38 and name HD1* )) 4.02 2.22 0.40
assign ((resid 9 and name HA )) ( (resid 9 and name HD2 )) 3.82 2.02 0.38
assign ((resid 34 and name HA )) ( (resid 34 and name HD2 )) 4.76 2.96 0.48
assign ((resid 37 and name HA )) ( (resid 37 and name HD* )) 3.95 2.15 0.40
assign ((resid 41 and name HA )) ( (resid 41 and name HD* )) 4.09 2.29 0.41
assign ((resid 6 and name HA )) ( (resid 6 and name HD1 )) 4.12 2.32 0.41
assign ((resid 16 and name HA )) ( (resid 19 and name HB* )) 3.25 1.45 0.33
assign ((resid 32 and name HA )) ( (resid 32 and name HD* )) 4.23 2.43 0.42
assign ((resid 34 and name HA )) ( (resid 34 and name HD1 )) 4.76 2.96 0.48
assign ((resid 42 and name HA )) ( (resid 42 and name HD* )) 4.44 2.64 0.44
assign ((resid 2 and name HA )) ( (resid 2 and name HG11 )) 3.57 1.77 0.36
assign ((resid 7 and name HA )) ( (resid 7 and name HG11 )) 4.00 2.20 0.40
assign ((resid 10 and name HA )) ( (resid 10 and name HG11 )) 3.69 1.89 0.37
assign ((resid 10 and name HA )) ( (resid 13 and name HB2 )) 4.13 2.33 0.41
assign ((resid 22 and name HA )) ( (resid 22 and name HG12 )) 3.60 1.80 0.36
assign ((resid 2 and name HA )) ( (resid 2 and name HG12 )) 3.72 1.92 0.37
assign ((resid 7 and name HA )) ( (resid 7 and name HG12 )) 3.70 1.90 0.37
assign ((resid 10 and name HA )) ( (resid 10 and name HG12 )) 3.37 1.57 0.34
assign ((resid 22 and name HA )) ( (resid 22 and name HG11 )) 3.60 1.80 0.36
assign ((resid 6 and name HA )) ( (resid 6 and name HE2 )) 5.50 3.70 0.55
assign ((resid 6 and name HA )) ( (resid 6 and name HE1 )) 5.50 3.70 0.55
assign ((resid 32 and name HA )) ( (resid 32 and name HE* )) 5.50 3.70 0.55
assign ((resid 39 and name HA )) ( (resid 39 and name HE2 )) 5.50 3.70 0.55
assign ((resid 39 and name HA )) ( (resid 39 and name HE1 )) 5.50 3.70 0.55
assign ((resid 15 and name HN )) ( (resid 15 and name HB* )) 3.06 1.26 0.31
assign ((resid 46 and name HB2 )) ( (resid 47 and name HN )) 5.50 3.70 0.55
assign ((resid 35 and name HA )) ( (resid 38 and name HB2 )) 3.87 2.07 0.39
assign ((resid 13 and name HA )) ( (resid 16 and name HB2 )) 3.56 1.76 0.36
assign ((resid 30 and name HB2 )) ( (resid 30 and name HG1 )) 2.66 0.86 0.27
assign ((resid 7 and name HB )) ( (resid 7 and name HD1* )) 3.33 1.53 0.33
assign ((resid 33 and name HB2 )) ( (resid 33 and name HD2* )) 3.63 1.83 0.36
assign ((resid 34 and name HB2 )) ( (resid 34 and name HD2 )) 4.08 2.28 0.41
assign ((resid 38 and name HB2 )) ( (resid 38 and name HD2* )) 3.50 1.70 0.35
assign ((resid 34 and name HB1 )) ( (resid 34 and name HD1 )) 4.21 2.41 0.42
assign ((resid 7 and name HG2* )) ( (resid 10 and name HB )) 4.45 2.65 0.44
assign ((resid 33 and name HN )) ( (resid 33 and name HG )) 3.96 2.16 0.40
assign ((resid 38 and name HN )) ( (resid 38 and name HG )) 3.94 2.14 0.39
assign ((resid 35 and name HA )) ( (resid 35 and name HG2 )) 4.07 2.27 0.41
assign ((resid 29 and name HA )) ( (resid 29 and name HG1 )) 3.98 2.18 0.40
assign ((resid 34 and name HA )) ( (resid 34 and name HG2 )) 4.12 2.32 0.41
assign ((resid 35 and name HA )) ( (resid 35 and name HG1 )) 4.07 2.27 0.41
assign ((resid 36 and name HA )) ( (resid 36 and name HG1 )) 3.99 2.19 0.40
assign ((resid 24 and name HG2 )) ( (resid 25 and name HN )) 5.50 3.70 0.55
assign ((resid 27 and name HN )) ( (resid 27 and name HG2 )) 4.23 2.43 0.42
assign ((resid 29 and name HN )) ( (resid 29 and name HG2 )) 4.74 2.94 0.47
assign ((resid 30 and name HN )) ( (resid 30 and name HG2 )) 4.74 2.94 0.47
assign ((resid 31 and name HN )) ( (resid 31 and name HG2 )) 4.73 2.93 0.47
assign ((resid 29 and name HN )) ( (resid 29 and name HG1 )) 4.74 2.94 0.47
assign ((resid 31 and name HN )) ( (resid 31 and name HG1 )) 4.73 2.93 0.47
assign ((resid 36 and name HN )) ( (resid 36 and name HG1 )) 4.28 2.48 0.43
assign ((resid 30 and name HB1 )) ( (resid 30 and name HG2 )) 2.77 0.97 0.28
assign ((resid 10 and name HG12 )) ( (resid 33 and name HB1 )) 3.86 2.06 0.39
assign ((resid 38 and name HB1 )) ( (resid 38 and name HD1* )) 3.33 1.53 0.33
assign ((resid 7 and name HG2* )) ( (resid 7 and name HG11 )) 3.40 1.60 0.34
assign ((resid 7 and name HG2* )) ( (resid 7 and name HG12 )) 3.41 1.61 0.34
assign ((resid 34 and name HN )) ( (resid 34 and name HB1 )) 3.84 2.04 0.38
assign ((resid 46 and name HB1 )) ( (resid 47 and name HN )) 5.50 3.70 0.55
assign ((resid 34 and name HB1 )) ( (resid 34 and name HD2 )) 4.21 2.41 0.42
assign ((resid 38 and name HB1 )) ( (resid 38 and name HD2* )) 3.47 1.67 0.35
assign ((resid 32 and name HB1 )) ( (resid 32 and name HD* )) 3.38 1.58 0.34
assign ((resid 32 and name HB2 )) ( (resid 32 and name HD* )) 3.38 1.58 0.34
assign ((resid 34 and name HB2 )) ( (resid 34 and name HD1 )) 4.08 2.28 0.41
assign ((resid 16 and name HG1 )) ( (resid 16 and name HE2 )) 4.19 2.39 0.42
assign ((resid 16 and name HG2 )) ( (resid 16 and name HE2 )) 4.22 2.42 0.42
assign ((resid 16 and name HG1 )) ( (resid 16 and name HE1 )) 4.19 2.39 0.42
assign ((resid 18 and name HG2 )) ( (resid 18 and name HE* )) 3.81 2.01 0.38
assign ((resid 32 and name HG2 )) ( (resid 32 and name HE* )) 3.83 2.03 0.38
assign ((resid 16 and name HG2 )) ( (resid 16 and name HE1 )) 4.22 2.42 0.42
assign ((resid 18 and name HG1 )) ( (resid 18 and name HE* )) 3.81 2.01 0.38
assign ((resid 32 and name HG1 )) ( (resid 32 and name HE* )) 3.83 2.03 0.38
assign ((resid 33 and name HB2 )) ( (resid 33 and name HD1* )) 3.23 1.43 0.32
assign ((resid 38 and name HB2 )) ( (resid 38 and name HD1* )) 3.27 1.47 0.33
assign ((resid 13 and name HD2* )) ( (resid 26 and name HB1 )) 3.95 2.15 0.40
assign ((resid 13 and name HB2 )) ( (resid 13 and name HD1* )) 3.56 1.76 0.36
assign ((resid 13 and name HB2 )) ( (resid 13 and name HD2* )) 3.65 1.85 0.37
assign ((resid 13 and name HB1 )) ( (resid 13 and name HD1* )) 3.68 1.88 0.37
assign ((resid 33 and name HB1 )) ( (resid 33 and name HD1* )) 3.68 1.88 0.37
assign ((resid 13 and name HB1 )) ( (resid 13 and name HD2* )) 3.51 1.71 0.35
assign ((resid 33 and name HB1 )) ( (resid 33 and name HD2* )) 3.37 1.57 0.34
assign ((resid 18 and name HB2 )) ( (resid 18 and name HD* )) 3.49 1.69 0.35
assign ((resid 18 and name HB1 )) ( (resid 18 and name HD* )) 3.72 1.92 0.37
assign ((resid 27 and name HB1 )) ( (resid 27 and name HD* )) 3.37 1.57 0.34
assign ((resid 42 and name HB1 )) ( (resid 42 and name HD* )) 4.12 2.32 0.41
assign ((resid 27 and name HB2 )) ( (resid 27 and name HD* )) 3.38 1.58 0.34
assign ((resid 42 and name HB2 )) ( (resid 42 and name HD* )) 4.12 2.32 0.41
assign ((resid 10 and name HG2* )) ( (resid 10 and name HD1* )) 3.28 1.48 0.33
assign ((resid 22 and name HN )) ( (resid 22 and name HG2* )) 3.42 1.62 0.34
assign ((resid 2 and name HG2* )) ( (resid 2 and name HG11 )) 3.99 2.19 0.40
assign ((resid 10 and name HG2* )) ( (resid 10 and name HG11 )) 3.79 1.99 0.38
assign ((resid 22 and name HG2* )) ( (resid 22 and name HG12 )) 3.90 2.10 0.39
assign ((resid 2 and name HG2* )) ( (resid 2 and name HG12 )) 3.70 1.90 0.37
assign ((resid 10 and name HG2* )) ( (resid 10 and name HG12 )) 3.33 1.53 0.33
assign ((resid 22 and name HG2* )) ( (resid 22 and name HG11 )) 3.90 2.10 0.39
assign ((resid 6 and name HB1 )) ( (resid 7 and name HN )) 4.48 2.68 0.45
assign ((resid 9 and name HB1 )) ( (resid 10 and name HN )) 4.23 2.43 0.42
assign ((resid 16 and name HB1 )) ( (resid 17 and name HN )) 4.84 3.04 0.48
assign ((resid 18 and name HB2 )) ( (resid 19 and name HN )) 3.94 2.14 0.39
assign ((resid 18 and name HB1 )) ( (resid 19 and name HN )) 4.25 2.45 0.43
assign ((resid 27 and name HB1 )) ( (resid 28 and name HN )) 4.26 2.46 0.43
assign ((resid 29 and name HB1 )) ( (resid 30 and name HN )) 4.03 2.23 0.40
assign ((resid 34 and name HB1 )) ( (resid 35 and name HN )) 4.19 2.39 0.42
assign ((resid 38 and name HB1 )) ( (resid 39 and name HN )) 4.86 3.06 0.49
assign ((resid 24 and name HB1 )) ( (resid 25 and name HN )) 3.86 2.06 0.39
assign ((resid 33 and name HB2 )) ( (resid 34 and name HN )) 4.40 2.60 0.44
assign ((resid 22 and name HB )) ( (resid 23 and name HN )) 4.96 3.16 0.50
assign ((resid 29 and name HG2 )) ( (resid 30 and name HN )) 5.50 3.70 0.55
assign ((resid 30 and name HG2 )) ( (resid 31 and name HN )) 5.06 3.26 0.51
assign ((resid 12 and name HG1 )) ( (resid 13 and name HN )) 5.50 3.70 0.55
assign ((resid 24 and name HG1 )) ( (resid 25 and name HN )) 5.50 3.70 0.55
assign ((resid 29 and name HG1 )) ( (resid 30 and name HN )) 5.50 3.70 0.55
assign ((resid 30 and name HG1 )) ( (resid 31 and name HN )) 5.03 3.23 0.50
assign ((resid 36 and name HG1 )) ( (resid 37 and name HN )) 5.44 3.64 0.54
assign ((resid 2 and name HA )) ( (resid 2 and name HD1* )) 4.48 2.68 0.45
assign ((resid 7 and name HA )) ( (resid 7 and name HD1* )) 3.97 2.17 0.40
assign ((resid 10 and name HA )) ( (resid 10 and name HD1* )) 3.95 2.15 0.40
assign ((resid 13 and name HA )) ( (resid 13 and name HD1* )) 4.70 2.90 0.47
assign ((resid 13 and name HD1* )) ( (resid 27 and name HA )) 5.04 3.24 0.50
assign ((resid 35 and name HA )) ( (resid 38 and name HD1* )) 3.91 2.11 0.39
assign ((resid 47 and name HA )) ( (resid 47 and name HD1* )) 4.67 2.87 0.47
assign ((resid 13 and name HA )) ( (resid 13 and name HD2* )) 3.22 1.42 0.32
assign ((resid 33 and name HA )) ( (resid 33 and name HD2* )) 3.18 1.38 0.32
assign ((resid 38 and name HA )) ( (resid 38 and name HD2* )) 3.21 1.41 0.32
assign ((resid 47 and name HA )) ( (resid 47 and name HD2* )) 4.67 2.87 0.47
assign ((resid 37 and name HD* )) ( (resid 38 and name HG )) 4.55 2.75 0.46
assign ((resid 2 and name HG11 )) ( (resid 37 and name HD* )) 5.50 3.70 0.55
assign ((resid 34 and name HG2 )) ( (resid 37 and name HD* )) 5.50 3.70 0.55
assign ((resid 2 and name HG12 )) ( (resid 37 and name HD* )) 5.11 3.31 0.51
assign ((resid 2 and name HD1* )) ( (resid 37 and name HD* )) 4.26 2.46 0.43
assign ((resid 2 and name HG2* )) ( (resid 37 and name HD* )) 4.68 2.88 0.47
assign ((resid 38 and name HD2* )) ( (resid 41 and name HD* )) 5.44 3.64 0.54
assign ((resid 37 and name HE* )) ( (resid 38 and name HG )) 5.50 3.70 0.55
assign ((resid 7 and name HG12 )) ( (resid 37 and name HE* )) 5.40 3.60 0.54
assign ((resid 7 and name HG2* )) ( (resid 37 and name HE* )) 4.72 2.92 0.47
assign ((resid 10 and name HA )) ( (resid 30 and name HG2 )) 5.46 3.66 0.55
assign ((resid 10 and name HA )) ( (resid 30 and name HG1 )) 5.44 3.64 0.54
assign ((resid 9 and name HG1 )) ( (resid 10 and name HA )) 5.21 3.41 0.52
assign ((resid 10 and name HA )) ( (resid 33 and name HB1 )) 5.18 3.38 0.52
assign ((resid 3 and name HB1 )) ( (resid 6 and name HD2 )) 5.50 3.70 0.55
assign ((resid 3 and name HB2 )) ( (resid 6 and name HD2 )) 5.50 3.70 0.55
assign ((resid 3 and name HB2 )) ( (resid 5 and name HB* )) 5.11 3.31 0.51
assign ((resid 3 and name HB1 )) ( (resid 5 and name HB* )) 5.11 3.31 0.51
assign ((resid 7 and name HA )) ( (resid 11 and name HN )) 5.18 3.38 0.52
assign ((resid 7 and name HA )) ( (resid 10 and name HB )) 3.60 1.80 0.36
assign ((resid 22 and name HA )) ( (resid 26 and name HB2 )) 4.86 3.06 0.49
assign ((resid 2 and name HG11 )) ( (resid 37 and name HA )) 5.09 3.29 0.51
assign ((resid 2 and name HB )) ( (resid 37 and name HA )) 4.69 2.89 0.47
assign ((resid 36 and name HB1 )) ( (resid 37 and name HA )) 5.29 3.49 0.53
assign ((resid 36 and name HB2 )) ( (resid 37 and name HA )) 5.29 3.49 0.53
assign ((resid 10 and name HD1* )) ( (resid 37 and name HA )) 5.23 3.43 0.52
assign ((resid 27 and name HA )) ( (resid 29 and name HN )) 5.06 3.26 0.51
assign ((resid 34 and name HA )) ( (resid 37 and name HB2 )) 4.02 2.22 0.40
assign ((resid 34 and name HA )) ( (resid 37 and name HB1 )) 3.68 1.88 0.37
assign ((resid 10 and name HD1* )) ( (resid 34 and name HA )) 4.21 2.41 0.42
assign ((resid 30 and name HA )) ( (resid 33 and name HB2 )) 3.83 2.03 0.38
assign ((resid 30 and name HA )) ( (resid 33 and name HB1 )) 4.57 2.77 0.46
assign ((resid 13 and name HB1 )) ( (resid 30 and name HA )) 5.31 3.51 0.53
assign ((resid 30 and name HA )) ( (resid 33 and name HD1* )) 3.88 2.08 0.39
assign ((resid 13 and name HD1* )) ( (resid 30 and name HA )) 3.53 1.73 0.35
assign ((resid 6 and name HA )) ( (resid 33 and name HD1* )) 4.75 2.95 0.47
assign ((resid 6 and name HA )) ( (resid 33 and name HD2* )) 4.89 3.09 0.49
assign ((resid 13 and name HD1* )) ( (resid 26 and name HA )) 4.32 2.52 0.43
assign ((resid 31 and name HA )) ( (resid 34 and name HD2 )) 4.77 2.97 0.48
assign ((resid 38 and name HD2* )) ( (resid 41 and name HA )) 5.50 3.70 0.55
assign ((resid 13 and name HA )) ( (resid 17 and name HN )) 5.13 3.33 0.51
assign ((resid 13 and name HA )) ( (resid 16 and name HG2 )) 4.81 3.01 0.48
assign ((resid 9 and name HA )) ( (resid 12 and name HG2 )) 4.83 3.03 0.48
assign ((resid 9 and name HA )) ( (resid 12 and name HB1 )) 4.07 2.27 0.41
assign ((resid 9 and name HA )) ( (resid 33 and name HD1* )) 5.13 3.33 0.51
assign ((resid 9 and name HA )) ( (resid 13 and name HD1* )) 5.42 3.62 0.54
assign ((resid 9 and name HA )) ( (resid 13 and name HD2* )) 5.50 3.70 0.55
assign ((resid 38 and name HA )) ( (resid 41 and name HD* )) 4.66 2.86 0.47
assign ((resid 37 and name HD* )) ( (resid 38 and name HA )) 4.82 3.02 0.48
assign ((resid 37 and name HB1 )) ( (resid 38 and name HA )) 5.36 3.56 0.54
assign ((resid 38 and name HA )) ( (resid 41 and name HB1 )) 4.75 2.95 0.47
assign ((resid 16 and name HA )) ( (resid 21 and name HG2* )) 3.36 1.56 0.34
assign ((resid 34 and name HA )) ( (resid 38 and name HN )) 4.85 3.05 0.48
assign ((resid 11 and name HA )) ( (resid 14 and name HB* )) 3.39 1.59 0.34
assign ((resid 10 and name HG2* )) ( (resid 11 and name HA )) 4.19 2.39 0.42
assign ((resid 4 and name HA )) ( (resid 7 and name HB )) 3.60 1.80 0.36
assign ((resid 4 and name HA )) ( (resid 7 and name HG11 )) 4.56 2.76 0.46
assign ((resid 4 and name HA )) ( (resid 7 and name HG12 )) 4.97 3.17 0.50
assign ((resid 4 and name HA )) ( (resid 7 and name HD1* )) 3.78 1.98 0.38
assign ((resid 15 and name HA )) ( (resid 18 and name HB2 )) 3.81 2.01 0.38
assign ((resid 15 and name HA )) ( (resid 18 and name HB1 )) 4.33 2.53 0.43
assign ((resid 15 and name HA )) ( (resid 18 and name HD* )) 4.47 2.67 0.45
assign ((resid 8 and name HA )) ( (resid 11 and name HB2 )) 3.86 2.06 0.39
assign ((resid 8 and name HA )) ( (resid 11 and name HB1 )) 4.45 2.65 0.44
assign ((resid 7 and name HG2* )) ( (resid 8 and name HA )) 4.16 2.36 0.42
assign ((resid 28 and name HA )) ( (resid 31 and name HN )) 4.03 2.23 0.40
assign ((resid 27 and name HB2 )) ( (resid 28 and name HA )) 4.81 3.01 0.48
assign ((resid 17 and name HA )) ( (resid 19 and name HN )) 5.06 3.26 0.51
assign ((resid 17 and name HA )) ( (resid 22 and name HN )) 4.26 2.46 0.43
assign ((resid 17 and name HA )) ( (resid 22 and name HB )) 3.70 1.90 0.37
assign ((resid 17 and name HA )) ( (resid 22 and name HG2* )) 3.24 1.44 0.32
assign ((resid 4 and name HB* )) ( (resid 5 and name HA )) 4.57 2.77 0.46
assign ((resid 18 and name HB2 )) ( (resid 19 and name HA )) 5.34 3.54 0.53
assign ((resid 19 and name HA )) ( (resid 21 and name HG1* )) 4.77 2.97 0.48
assign ((resid 17 and name HB* )) ( (resid 20 and name HA2 )) 5.50 3.70 0.55
assign ((resid 19 and name HB* )) ( (resid 20 and name HA2 )) 5.50 3.70 0.55
assign ((resid 19 and name HB* )) ( (resid 20 and name HA1 )) 5.01 3.21 0.50
assign ((resid 20 and name HA2 )) ( (resid 22 and name HG2* )) 4.76 2.96 0.48
assign ((resid 20 and name HA1 )) ( (resid 21 and name HG1* )) 4.50 2.70 0.45
assign ((resid 20 and name HA1 )) ( (resid 21 and name HA )) 5.46 3.66 0.55
assign ((resid 20 and name HA2 )) ( (resid 21 and name HA )) 5.50 3.70 0.55
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assign ((resid 13 and name HB2 )) ( (resid 30 and name HE22 )) 5.08 3.28 0.51
assign ((resid 22 and name HD1* )) ( (resid 23 and name HN )) 4.21 2.41 0.42
assign ((resid 11 and name HA )) ( (resid 13 and name HN )) 5.40 3.60 0.54
assign ((resid 31 and name HA )) ( (resid 34 and name HN )) 3.92 2.12 0.39
assign ((resid 2 and name HB )) ( (resid 36 and name HN )) 5.50 3.70 0.55
assign ((resid 31 and name HN )) ( (resid 34 and name HB2 )) 5.50 3.70 0.55
assign ((resid 36 and name HA )) ( (resid 39 and name HN )) 4.18 2.38 0.42
assign ((resid 6 and name HA )) ( (resid 9 and name HN )) 3.80 2.00 0.38
assign ((resid 16 and name HA )) ( (resid 19 and name HN )) 3.88 2.08 0.39
assign ((resid 15 and name HA )) ( (resid 17 and name HN )) 5.02 3.22 0.50
assign ((resid 9 and name HB2 )) ( (resid 9 and name HE )) 5.23 3.43 0.52
assign ((resid 9 and name HB1 )) ( (resid 9 and name HE )) 5.23 3.43 0.52
assign ((resid 9 and name HG2 )) ( (resid 9 and name HE )) 3.79 1.99 0.38
assign ((resid 9 and name HG1 )) ( (resid 9 and name HE )) 4.06 2.26 0.41
assign ((resid 9 and name HE )) ( (resid 33 and name HD1* )) 4.80 3.00 0.48
assign ((resid 9 and name HE )) ( (resid 13 and name HD1* )) 4.90 3.10 0.49
assign ((resid 9 and name HE )) ( (resid 13 and name HD2* )) 5.50 3.70 0.55
assign ((resid 22 and name HG12 )) ( (resid 27 and name HN )) 4.19 2.39 0.42
assign ((resid 22 and name HG11 )) ( (resid 27 and name HN )) 4.19 2.39 0.42
assign ((resid 23 and name HN )) ( (resid 26 and name HA )) 5.50 3.70 0.55
assign ((resid 27 and name HN )) ( (resid 30 and name HN )) 5.19 3.39 0.52
assign ((resid 32 and name HN )) ( (resid 34 and name HN )) 5.13 3.33 0.51
assign ((resid 23 and name HN )) ( (resid 26 and name HG2 )) 4.77 2.97 0.48
assign ((resid 34 and name HN )) ( (resid 36 and name HN )) 5.12 3.32 0.51
assign ((resid 23 and name HN )) ( (resid 26 and name HB1 )) 3.97 2.17 0.40
assign ((resid 2 and name HA )) ( (resid 6 and name HE* )) 5.34 3.54 0.53
assign ((resid 2 and name HG2* )) ( (resid 6 and name HB* )) 4.78 2.98 0.48
assign ((resid 2 and name HG2* )) ( (resid 36 and name HB* )) 4.36 2.56 0.44
assign ((resid 2 and name HG12 )) ( (resid 6 and name HB* )) 4.38 2.58 0.44
assign ((resid 2 and name HG12 )) ( (resid 36 and name HB* )) 5.34 3.54 0.53
assign ((resid 2 and name HG11 )) ( (resid 6 and name HB* )) 4.41 2.61 0.44
assign ((resid 2 and name HG11 )) ( (resid 36 and name HG* )) 5.27 3.47 0.53
assign ((resid 2 and name HD1* )) ( (resid 6 and name HB* )) 3.49 1.69 0.35
assign ((resid 2 and name HD1* )) ( (resid 6 and name HG* )) 4.05 2.25 0.41
assign ((resid 2 and name HD1* )) ( (resid 36 and name HB* )) 4.10 2.30 0.41
assign ((resid 2 and name HD1* )) ( (resid 36 and name HG* )) 4.57 2.77 0.46
assign ((resid 3 and name HB* )) ( (resid 5 and name HB* )) 4.40 2.60 0.44
assign ((resid 3 and name HB* )) ( (resid 6 and name HG* )) 5.09 3.29 0.51
assign ((resid 6 and name HN )) ( (resid 6 and name HB* )) 3.23 1.43 0.32
assign ((resid 6 and name HN )) ( (resid 6 and name HG* )) 3.42 1.62 0.34
assign ((resid 6 and name HA )) ( (resid 6 and name HG* )) 2.99 1.19 0.30
assign ((resid 6 and name HB* )) ( (resid 6 and name HD2 )) 3.60 1.80 0.36
assign ((resid 6 and name HB* )) ( (resid 6 and name HD1 )) 2.73 0.93 0.27
assign ((resid 6 and name HB* )) ( (resid 7 and name HN )) 3.67 1.87 0.37
assign ((resid 6 and name HB* )) ( (resid 33 and name HD2* )) 3.62 1.82 0.36
assign ((resid 6 and name HG* )) ( (resid 6 and name HE* )) 3.10 1.30 0.31
assign ((resid 6 and name HG* )) ( (resid 33 and name HD2* )) 3.62 1.82 0.36
assign ((resid 6 and name HD1 )) ( (resid 36 and name HB* )) 4.21 2.41 0.42
assign ((resid 6 and name HD1 )) ( (resid 36 and name HG* )) 4.59 2.79 0.46
assign ((resid 6 and name HE* )) ( (resid 33 and name HD2* )) 3.60 1.80 0.36
assign ((resid 6 and name HE* )) ( (resid 36 and name HG* )) 3.86 2.06 0.39
assign ((resid 7 and name HB )) ( (resid 11 and name HD2* )) 5.24 3.44 0.52
assign ((resid 7 and name HG2* )) ( (resid 11 and name HD2* )) 3.40 1.60 0.34
assign ((resid 8 and name HA )) ( (resid 11 and name HD2* )) 4.04 2.24 0.40
assign ((resid 8 and name HB* )) ( (resid 11 and name HD2* )) 5.10 3.30 0.51
assign ((resid 9 and name HN )) ( (resid 9 and name HD* )) 4.61 2.81 0.46
assign ((resid 9 and name HA )) ( (resid 9 and name HD* )) 3.31 1.51 0.33
assign ((resid 9 and name HA )) ( (resid 12 and name HB* )) 3.53 1.73 0.35
assign ((resid 9 and name HB* )) ( (resid 9 and name HG2 )) 2.42 0.62 0.24
assign ((resid 9 and name HB* )) ( (resid 9 and name HD* )) 3.27 1.47 0.33
assign ((resid 9 and name HB* )) ( (resid 9 and name HE )) 4.47 2.67 0.45
assign ((resid 9 and name HB* )) ( (resid 10 and name HN )) 3.62 1.82 0.36
assign ((resid 9 and name HB* )) ( (resid 11 and name HN )) 5.03 3.23 0.50
assign ((resid 9 and name HB* )) ( (resid 13 and name HD1* )) 5.34 3.54 0.53
assign ((resid 9 and name HB* )) ( (resid 33 and name HD1* )) 3.70 1.90 0.37
assign ((resid 9 and name HD* )) ( (resid 12 and name HB* )) 3.87 2.07 0.39
assign ((resid 9 and name HD* )) ( (resid 13 and name HN )) 5.08 3.28 0.51
assign ((resid 9 and name HD* )) ( (resid 13 and name HG )) 4.29 2.49 0.43
assign ((resid 9 and name HD* )) ( (resid 33 and name HD1* )) 5.20 3.40 0.52
assign ((resid 9 and name HE )) ( (resid 29 and name HB* )) 5.34 3.54 0.53
assign ((resid 10 and name HG2* )) ( (resid 30 and name HE* )) 5.02 3.22 0.50
assign ((resid 11 and name HN )) ( (resid 11 and name HD2* )) 4.94 3.14 0.49
assign ((resid 11 and name HB2 )) ( (resid 11 and name HD2* )) 3.35 1.55 0.34
assign ((resid 11 and name HB1 )) ( (resid 11 and name HD2* )) 3.55 1.75 0.35
assign ((resid 12 and name HB* )) ( (resid 13 and name HN )) 3.39 1.59 0.34
assign ((resid 12 and name HB* )) ( (resid 13 and name HG )) 4.79 2.99 0.48
assign ((resid 12 and name HB* )) ( (resid 13 and name HD2* )) 5.34 3.54 0.53
assign ((resid 12 and name HG2 )) ( (resid 16 and name HD* )) 4.77 2.97 0.48
assign ((resid 12 and name HG1 )) ( (resid 16 and name HD* )) 4.51 2.71 0.45
assign ((resid 12 and name HG1 )) ( (resid 16 and name HE* )) 3.94 2.14 0.39
assign ((resid 13 and name HA )) ( (resid 16 and name HD* )) 3.76 1.96 0.38
assign ((resid 13 and name HA )) ( (resid 16 and name HE* )) 5.08 3.28 0.51
assign ((resid 13 and name HB2 )) ( (resid 30 and name HE* )) 4.37 2.57 0.44
assign ((resid 13 and name HB1 )) ( (resid 30 and name HE* )) 4.40 2.60 0.44
assign ((resid 13 and name HD1* )) ( (resid 29 and name HB* )) 3.73 1.93 0.37
assign ((resid 13 and name HD2* )) ( (resid 16 and name HD* )) 3.51 1.71 0.35
assign ((resid 13 and name HD2* )) ( (resid 16 and name HE* )) 3.97 2.17 0.40
assign ((resid 13 and name HD2* )) ( (resid 26 and name HB* )) 3.26 1.46 0.33
assign ((resid 14 and name HN )) ( (resid 30 and name HE* )) 5.04 3.24 0.50
assign ((resid 14 and name HA )) ( (resid 30 and name HE* )) 3.70 1.90 0.37
assign ((resid 16 and name HN )) ( (resid 16 and name HD* )) 5.00 3.20 0.50
assign ((resid 16 and name HA )) ( (resid 16 and name HD* )) 4.35 2.55 0.44
assign ((resid 16 and name HB2 )) ( (resid 16 and name HD* )) 3.13 1.33 0.31
assign ((resid 16 and name HB2 )) ( (resid 16 and name HE* )) 4.68 2.88 0.47
assign ((resid 16 and name HB1 )) ( (resid 16 and name HD* )) 3.01 1.21 0.30
assign ((resid 16 and name HD* )) ( (resid 21 and name HG2* )) 3.74 1.94 0.37
assign ((resid 16 and name HD* )) ( (resid 22 and name HB )) 4.16 2.36 0.42
assign ((resid 16 and name HE* )) ( (resid 21 and name HG2* )) 3.93 2.13 0.39
assign ((resid 17 and name HB* )) ( (resid 30 and name HE* )) 3.44 1.64 0.34
assign ((resid 18 and name HN )) ( (resid 18 and name HG* )) 4.31 2.51 0.43
assign ((resid 18 and name HA )) ( (resid 18 and name HG* )) 3.53 1.73 0.35
assign ((resid 18 and name HG* )) ( (resid 18 and name HE* )) 3.32 1.52 0.33
assign ((resid 22 and name HN )) ( (resid 22 and name HG1* )) 4.05 2.25 0.41
assign ((resid 22 and name HA )) ( (resid 22 and name HG1* )) 3.06 1.26 0.31
assign ((resid 22 and name HA )) ( (resid 26 and name HB* )) 4.04 2.24 0.40
assign ((resid 22 and name HB )) ( (resid 26 and name HB* )) 5.21 3.41 0.52
assign ((resid 22 and name HG2* )) ( (resid 22 and name HG1* )) 3.08 1.28 0.31
assign ((resid 22 and name HG2* )) ( (resid 27 and name HG* )) 3.30 1.50 0.33
assign ((resid 22 and name HG1* )) ( (resid 23 and name HN )) 3.21 1.41 0.32
assign ((resid 22 and name HG1* )) ( (resid 26 and name HB* )) 3.12 1.32 0.31
assign ((resid 22 and name HG1* )) ( (resid 27 and name HN )) 3.52 1.72 0.35
assign ((resid 22 and name HG1* )) ( (resid 27 and name HG* )) 3.96 2.16 0.40
assign ((resid 22 and name HD1* )) ( (resid 26 and name HB* )) 3.99 2.19 0.40
assign ((resid 22 and name HD1* )) ( (resid 27 and name HG* )) 3.57 1.77 0.36
assign ((resid 22 and name HD1* )) ( (resid 30 and name HE* )) 3.95 2.15 0.40
assign ((resid 23 and name HN )) ( (resid 26 and name HB* )) 3.25 1.45 0.33
assign ((resid 23 and name HN )) ( (resid 26 and name HG* )) 4.14 2.34 0.41
assign ((resid 23 and name HG2* )) ( (resid 26 and name HB* )) 5.34 3.54 0.53
assign ((resid 23 and name HG2* )) ( (resid 26 and name HG* )) 4.71 2.91 0.47
assign ((resid 24 and name HN )) ( (resid 24 and name HG* )) 3.44 1.64 0.34
assign ((resid 24 and name HA )) ( (resid 24 and name HG* )) 3.32 1.52 0.33
assign ((resid 24 and name HA )) ( (resid 27 and name HE* )) 5.34 3.54 0.53
assign ((resid 24 and name HG* )) ( (resid 25 and name HN )) 4.83 3.03 0.48
assign ((resid 25 and name HN )) ( (resid 25 and name HG* )) 4.35 2.55 0.44
assign ((resid 25 and name HA )) ( (resid 25 and name HG* )) 3.32 1.52 0.33
assign ((resid 25 and name HB* )) ( (resid 26 and name HN )) 3.83 2.03 0.38
assign ((resid 25 and name HG* )) ( (resid 28 and name HN )) 5.34 3.54 0.53
assign ((resid 25 and name HG* )) ( (resid 28 and name HB* )) 4.55 2.75 0.46
assign ((resid 26 and name HN )) ( (resid 26 and name HB* )) 3.21 1.41 0.32
assign ((resid 26 and name HN )) ( (resid 26 and name HG* )) 3.17 1.37 0.32
assign ((resid 26 and name HA )) ( (resid 26 and name HG* )) 3.18 1.38 0.32
assign ((resid 26 and name HA )) ( (resid 29 and name HB* )) 3.60 1.80 0.36
assign ((resid 26 and name HB* )) ( (resid 27 and name HN )) 3.80 2.00 0.38
assign ((resid 26 and name HG* )) ( (resid 27 and name HN )) 4.63 2.83 0.46
assign ((resid 27 and name HA )) ( (resid 27 and name HG* )) 3.05 1.25 0.31
assign ((resid 27 and name HA )) ( (resid 27 and name HE* )) 4.37 2.57 0.44
assign ((resid 27 and name HB1 )) ( (resid 27 and name HE* )) 4.42 2.62 0.44
assign ((resid 27 and name HG* )) ( (resid 27 and name HE* )) 3.29 1.49 0.33
assign ((resid 27 and name HG* )) ( (resid 28 and name HN )) 5.34 3.54 0.53
assign ((resid 27 and name HG* )) ( (resid 30 and name HB2 )) 5.33 3.53 0.53
assign ((resid 28 and name HN )) ( (resid 29 and name HB* )) 5.05 3.25 0.51
assign ((resid 28 and name HA )) ( (resid 31 and name HB* )) 3.78 1.98 0.38
assign ((resid 28 and name HB* )) ( (resid 29 and name HB* )) 4.50 2.70 0.45
assign ((resid 29 and name HN )) ( (resid 29 and name HB* )) 2.91 1.11 0.29
assign ((resid 29 and name HA )) ( (resid 29 and name HG* )) 3.23 1.43 0.32
assign ((resid 29 and name HA )) ( (resid 32 and name HB* )) 4.10 2.30 0.41
assign ((resid 29 and name HB* )) ( (resid 30 and name HN )) 3.39 1.59 0.34
assign ((resid 29 and name HB* )) ( (resid 33 and name HD1* )) 4.64 2.84 0.46
assign ((resid 29 and name HG* )) ( (resid 30 and name HN )) 4.69 2.89 0.47
assign ((resid 29 and name HG* )) ( (resid 32 and name HN )) 5.34 3.54 0.53
assign ((resid 29 and name HG* )) ( (resid 33 and name HN )) 5.02 3.22 0.50
assign ((resid 29 and name HG* )) ( (resid 33 and name HG )) 4.14 2.34 0.41
assign ((resid 30 and name HB2 )) ( (resid 30 and name HE* )) 4.78 2.98 0.48
assign ((resid 30 and name HG2 )) ( (resid 30 and name HE* )) 3.44 1.64 0.34
assign ((resid 30 and name HG2 )) ( (resid 34 and name HD* )) 4.52 2.72 0.45
assign ((resid 30 and name HG1 )) ( (resid 34 and name HD* )) 4.36 2.56 0.44
assign ((resid 31 and name HN )) ( (resid 31 and name HB* )) 2.88 1.08 0.29
assign ((resid 31 and name HN )) ( (resid 31 and name HG* )) 4.14 2.34 0.41
assign ((resid 31 and name HN )) ( (resid 32 and name HB* )) 5.34 3.54 0.53
assign ((resid 31 and name HA )) ( (resid 31 and name HG* )) 3.54 1.74 0.35
assign ((resid 31 and name HA )) ( (resid 31 and name HE* )) 5.34 3.54 0.53
assign ((resid 31 and name HB* )) ( (resid 32 and name HN )) 3.25 1.45 0.33
assign ((resid 31 and name HB* )) ( (resid 33 and name HN )) 5.34 3.54 0.53
assign ((resid 31 and name HG* )) ( (resid 32 and name HN )) 4.75 2.95 0.47
assign ((resid 32 and name HN )) ( (resid 32 and name HB* )) 2.80 1.00 0.28
assign ((resid 32 and name HA )) ( (resid 32 and name HG* )) 3.48 1.68 0.35
assign ((resid 32 and name HB* )) ( (resid 32 and name HE* )) 4.00 2.20 0.40
assign ((resid 32 and name HB* )) ( (resid 33 and name HN )) 3.28 1.48 0.33
assign ((resid 32 and name HG* )) ( (resid 32 and name HE* )) 3.33 1.53 0.33
assign ((resid 33 and name HA )) ( (resid 36 and name HB* )) 4.02 2.22 0.40
assign ((resid 33 and name HA )) ( (resid 36 and name HG* )) 3.61 1.81 0.36
assign ((resid 33 and name HB1 )) ( (resid 36 and name HB* )) 5.34 3.54 0.53
assign ((resid 33 and name HD2* )) ( (resid 36 and name HB* )) 4.42 2.62 0.44
assign ((resid 33 and name HD2* )) ( (resid 36 and name HG* )) 4.31 2.51 0.43
assign ((resid 34 and name HN )) ( (resid 34 and name HD* )) 4.56 2.76 0.46
assign ((resid 34 and name HA )) ( (resid 34 and name HD* )) 3.93 2.13 0.39
assign ((resid 34 and name HB2 )) ( (resid 35 and name HE* )) 5.34 3.54 0.53
assign ((resid 34 and name HB1 )) ( (resid 35 and name HE* )) 5.34 3.54 0.53
assign ((resid 35 and name HN )) ( (resid 35 and name HB* )) 3.10 1.30 0.31
assign ((resid 35 and name HN )) ( (resid 35 and name HG* )) 3.53 1.73 0.35
assign ((resid 35 and name HA )) ( (resid 35 and name HG* )) 3.51 1.71 0.35
assign ((resid 35 and name HA )) ( (resid 35 and name HE* )) 5.34 3.54 0.53
assign ((resid 35 and name HB* )) ( (resid 36 and name HN )) 3.50 1.70 0.35
assign ((resid 35 and name HG* )) ( (resid 38 and name HD1* )) 4.75 2.95 0.47
assign ((resid 36 and name HN )) ( (resid 36 and name HB* )) 3.38 1.58 0.34
assign ((resid 36 and name HN )) ( (resid 36 and name HG* )) 3.54 1.74 0.35
assign ((resid 36 and name HA )) ( (resid 39 and name HG* )) 3.54 1.74 0.35
assign ((resid 36 and name HA )) ( (resid 39 and name HE* )) 3.95 2.15 0.40
assign ((resid 36 and name HB* )) ( (resid 36 and name HG* )) 2.18 0.38 0.22
assign ((resid 36 and name HG* )) ( (resid 37 and name HN )) 4.77 2.97 0.48
assign ((resid 36 and name HG* )) ( (resid 39 and name HG* )) 5.14 3.34 0.51
assign ((resid 38 and name HA )) ( (resid 41 and name HB* )) 4.09 2.29 0.41
assign ((resid 38 and name HB2 )) ( (resid 41 and name HB* )) 5.34 3.54 0.53
assign ((resid 38 and name HD2* )) ( (resid 41 and name HB* )) 4.33 2.53 0.43
assign ((resid 39 and name HN )) ( (resid 39 and name HB* )) 3.51 1.71 0.35
assign ((resid 39 and name HN )) ( (resid 39 and name HG* )) 3.55 1.75 0.35
assign ((resid 39 and name HN )) ( (resid 39 and name HD* )) 5.05 3.25 0.51
assign ((resid 39 and name HA )) ( (resid 39 and name HG* )) 3.52 1.72 0.35
assign ((resid 39 and name HA )) ( (resid 39 and name HD* )) 4.18 2.38 0.42
assign ((resid 39 and name HB* )) ( (resid 39 and name HD* )) 3.02 1.22 0.30
assign ((resid 39 and name HB* )) ( (resid 39 and name HE* )) 4.76 2.96 0.48
assign ((resid 39 and name HB* )) ( (resid 40 and name HN )) 4.02 2.22 0.40
assign ((resid 39 and name HB* )) ( (resid 40 and name HA* )) 4.64 2.84 0.46
assign ((resid 39 and name HG* )) ( (resid 39 and name HE* )) 3.31 1.51 0.33
assign ((resid 41 and name HN )) ( (resid 41 and name HB* )) 3.44 1.64 0.34
assign ((resid 41 and name HA )) ( (resid 42 and name HG* )) 4.73 2.93 0.47
assign ((resid 41 and name HB* )) ( (resid 42 and name HG* )) 4.76 2.96 0.48
assign ((resid 42 and name HN )) ( (resid 42 and name HG* )) 4.46 2.66 0.45
assign ((resid 46 and name HN )) ( (resid 46 and name HG* )) 4.74 2.94 0.47
assign ((resid 46 and name HN )) ( (resid 46 and name HD* )) 5.34 3.54 0.53
assign ((resid 46 and name HA )) ( (resid 46 and name HD* )) 4.03 2.23 0.40
assign ((resid 46 and name HB* )) ( (resid 46 and name HD* )) 3.18 1.38 0.32
assign ((resid 46 and name HB* )) ( (resid 46 and name HE* )) 4.60 2.80 0.46
assign ((resid 47 and name HN )) ( (resid 47 and name HB* )) 3.49 1.69 0.35
assign ((resid 47 and name HA )) ( (resid 47 and name HD* )) 3.65 1.85 0.37
assign ((resid 47 and name HB* )) ( (resid 48 and name HN )) 4.31 2.51 0.43
list of removed NOE constraints
3-> LEU 38 HA - LEU 38 HG 1.80 4.53 # NoRestrctn I [2.06 4.26] -- intra
5-> ILE 2 HA - ILE 2 HG2* 1.80 4.00 # NoRestrctn I [2.63 3.78] -- intra
14-> ILE 22 HA - ILE 22 HG2* 1.80 4.21 # NoRestrctn I [2.63 3.78] -- intra
35-> LEU 13 HA - LEU 13 HG 1.80 4.48 # NoRestrctn I [2.06 4.26] -- intra
64-> GLU 36 HN - GLU 36 HB2 1.80 4.44 # NoRestrctn I [2.00 4.30] -- intra
70-> ILE 22 HB - ILE 22 HD1* 1.80 3.86 # NoRestrctn I [2.63 3.78] -- intra
88-> ARG 9 HN - ARG 9 HG1 1.80 6.02 # NoRestrctn I [2.35 6.01] -- intra
127-> ILE 2 HB - ILE 2 HD1* 1.80 3.88 # NoRestrctn I [2.63 3.78] -- intra
128-> ILE 10 HB - ILE 10 HD1* 1.80 3.86 # NoRestrctn I [2.63 3.78] -- intra
129-> ILE 2 HG2* - ILE 2 HD1* 1.80 5.10 # NoRestrctn I [2.92 5.00] -- intra
131-> ILE 7 HG2* - ILE 7 HD1* 1.80 2.64 # TooRestrct I [2.92 5.00] -- intra
132-> ILE 22 HG2* - ILE 22 HD1* 1.80 2.64 # TooRestrct I [2.92 5.00] -- intra
133-> VAL 21 HA - VAL 21 HG2* 1.80 4.57 # NoRestrctn I [2.00 4.50] -- intra
517-> PHE 41 HN - PHE 41 HB2 1.80 4.38 # NoRestrctn I [2.00 4.30] -- intra
522-> LEU 13 HN - LEU 13 HB1 1.80 4.31 # NoRestrctn I [2.00 4.30] -- intra
531-> LEU 33 HN - LEU 33 HB1 1.80 4.30 # NoRestrctn I [2.00 4.30] -- intra
533-> GLU 36 HN - GLU 36 HB1 1.80 4.44 # NoRestrctn I [2.00 4.30] -- intra
536-> PHE 41 HN - PHE 41 HB1 1.80 4.38 # NoRestrctn I [2.00 4.30] -- intra
578-> LYS 46 HN - LYS 46 HG2 1.80 6.03 # NoRestrctn I [2.35 6.01] -- intra
594-> LYS 46 HN - LYS 46 HG1 1.80 6.03 # NoRestrctn I [2.35 6.01] -- intra
604-> LEU 47 HN - LEU 47 HD1* 1.80 6.02 # NoRestrctn I [2.29 6.01] -- intra
609-> LEU 47 HN - LEU 47 HD2* 1.80 6.02 # NoRestrctn I [2.29 6.01] -- intra
624-> ASN 11 HB2 - ASN 11 HD21 1.80 4.32 # NoRestrctn I [2.10 3.57] -- intra
799-> VAL 21 HN - ILE 22 HA 1.80 6.05 # NoRestrctn S [2.00 3.99] -- sequential
828-> ALA 19 HN - GLY 20 HA2 1.80 6.05 # NoRestrctn S [2.00 3.99] -- sequential
1041-> ARG 42 HA - ARG 42 HG* 1.80 4.08 # NoRestrctn I [2.23 4.01] -- intra
1042-> ARG 42 HB* - ARG 42 HD* 1.80 3.83 # NoRestrctn I [2.53 3.73] -- intra
1051-> GLU 48 HN - GLU 48 HB* 1.80 3.98 # NoRestrctn I [2.29 3.93] -- intra
====== TOTAL ======: 28
table of distance constraints violations
Residual Violations greater than 0.10
311-> THR 23 HG2* - GLU 24 HG2 [ 1.80 6.05] 0.00 0.29 0.12 0.15 0.14 0.14 0.00 0.00 0.09 0.00 0.12 0.11 0.12 0.12 0.19 0.00 0.11 0.25 - 13 [ 0.09 .. 0.29]
312-> THR 23 HG2* - GLU 24 HG3 [ 1.80 6.05] 0.48 0.00 0.00 0.00 0.00 0.00 0.38 0.14 0.00 0.25 0.00 0.00 0.00 0.00 0.00 0.40 0.00 0.00 - 5 [ 0.14 .. 0.48]
-------------------------------------------
Number of Violations greater than 0.10 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1
-------------------------------------------
---- Summary Of Residual Distance Constraint Violations ----
Mod 1 Mod 2 Mod 3 Mod 4 Mod 5 Mod 6 Mod 7 Mod 8 Mod 9 Mod 10 Mod 11 Mod 12 Mod 13 Mod 14 Mod 15 Mod 16 Mod 17 Mod 18 Averages
~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~~~~~~
0.1 - 0.2 ang: 0 0 1 1 1 1 0 1 0 0 1 1 1 1 1 0 1 0 0.61
0.2 - 0.5 ang: 1 1 0 0 0 0 1 0 0 1 0 0 0 0 0 1 0 1 0.33
> 0.5 ang: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.00
Total : 8 5 5 6 8 7 7 7 3 7 6 5 6 9 8 5 7 6 6.39
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
Maximum Violation : 0.479 0.292 0.118 0.146 0.137 0.141 0.382 0.144 0.093 0.246 0.123 0.113 0.118 0.119 0.189 0.404 0.105 0.250 0.479
Max Intra Viol : 0.000 0.000 0.000 0.016 0.000 0.000 0.000 0.000 0.000 0.023 0.000 0.000 0.000 0.000 0.024 0.000 0.000 0.000 0.024
Max Seque Viol : 0.479 0.292 0.118 0.146 0.137 0.141 0.382 0.144 0.093 0.246 0.123 0.113 0.118 0.119 0.189 0.404 0.105 0.250 0.479
Max Medium Viol : 0.036 0.015 0.024 0.036 0.031 0.032 0.035 0.058 0.003 0.045 0.030 0.035 0.033 0.033 0.036 0.018 0.034 0.025 0.058
Max Long Viol : 0.035 0.024 0.044 0.020 0.055 0.027 0.020 0.015 0.059 0.044 0.049 0.032 0.045 0.041 0.038 0.045 0.005 0.059 0.059
Average Violation : 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.00029
Avge Intra Viol : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.00001
Avge Seque Viol : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000 0.000 0.00028
Avge Mediu Viol : 0.001 0.001 0.000 0.000 0.000 0.000 0.001 0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.001 0.001 0.000 0.001 0.00057
Avge Long Viol : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.00028
RMS Violation : 0.015 0.009 0.004 0.005 0.005 0.005 0.012 0.005 0.003 0.008 0.004 0.004 0.004 0.004 0.006 0.012 0.004 0.008 0.00720
RMS Intra : 0.000 0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000 0.000 0.000 0.001 0.000 0.000 0.000 0.00048
RMS Sequential : 0.003 0.001 0.002 0.003 0.003 0.003 0.003 0.006 0.000 0.003 0.002 0.003 0.002 0.003 0.004 0.001 0.003 0.002 0.00286
RMS Medium range : 0.025 0.015 0.006 0.008 0.007 0.007 0.020 0.008 0.005 0.013 0.007 0.006 0.006 0.006 0.010 0.021 0.006 0.014 0.01207
RMS Long range : 0.003 0.003 0.004 0.001 0.004 0.002 0.002 0.001 0.004 0.004 0.004 0.002 0.003 0.004 0.003 0.003 0.000 0.004 0.00314
Final --global-- Summary for 18 models, 1099 NOEs/model, 19782 NOEs total
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Summ of viol : 5.800
Summ sq. viol : 1.026
Maximum viol : 0.479
Average viol : 0.00029
RMSD viol : 0.00720
Std. Dev. viol : 0.00720
RMS Intra : 0.00048
RMS Seque : 0.00286
RMS Medi : 0.01207
RMS Long : 0.00314
table of dihedral angle constraints violations
67-> [GLY A 40] PHI 25.2 105.2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10.4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 1 [ 0.0 .. 10.4]
---- 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 Averages
~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~ ~~~~~~~~~~~
1 - 10. degrees : 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.00
> 10. degrees : 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0.06
Total : 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0.06
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 0.00
Maximum Violation : 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10.4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10.44
Max PHI Viol : 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10.4 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 10.44
Max PSI 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 0.00
Average Violation : 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.009
Avge PHI Viol : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.554 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.131
Avge PSI 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
RMS Violation : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.266 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.298
RMS PHI Viol : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.791 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.422
RMS PSI 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
Final --global-- Summary for 18 models, 68 ACOs/model, 1224 ACOs total
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Summ. Viol. : 10.44
Summ. Sq. Viol. : 109.06
Max. Viol. : 10.443
Avg. Viol. : 0.00853
RMS Viol. : 0.29850
Std. Dev. Viol. : 0.29838
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 0.770 0.839 0.449 0.211
ILE A 2 0.838 0.998 0.995 0.887 2
SER A 3 0.965 0.994 0.937 3 3
ASN A 4 1.000 0.999 1.000 1.000 4 4
ALA A 5 1.000 1.000 5 5
LYS A 6 1.000 1.000 1.000 1.000 0.998 0.919 6 6
ILE A 7 1.000 1.000 1.000 1.000 7 7
ALA A 8 1.000 1.000 8 8
ARG A 9 1.000 1.000 1.000 1.000 1.000 0.996 1.000 9 9
ILE A 10 1.000 1.000 1.000 1.000 10 10
ASN A 11 1.000 1.000 1.000 1.000 11 11
GLU A 12 1.000 1.000 0.998 0.995 0.938 12 12
LEU A 13 1.000 1.000 1.000 1.000 13 13
ALA A 14 1.000 1.000 14 14
ALA A 15 1.000 1.000 15 15
LYS A 16 1.000 0.999 1.000 0.998 1.000 0.994 16 16
ALA A 17 1.000 0.999 17 17
LYS A 18 1.000 1.000 1.000 0.998 0.765 1.000 18 18
ALA A 19 1.000 1.000 19 19
GLY A 20 1.000 1.000 20 20
VAL A 21 1.000 0.987 1.000 21 21
ILE A 22 0.986 1.000 1.000 1.000 22 22
THR A 23 0.999 0.999 0.999 23 23
GLU A 24 1.000 1.000 1.000 0.669 0.934 24 24
GLU A 25 0.999 0.999 0.737 1.000 1.000 25 25
GLU A 26 1.000 1.000 0.999 0.998 0.940 26 26
LYS A 27 1.000 0.999 1.000 1.000 1.000 1.000 27 27
ALA A 28 1.000 1.000 28 28
GLU A 29 1.000 0.999 1.000 0.999 0.876 29 29
GLN A 30 1.000 1.000 1.000 1.000 0.477 30 30
GLN A 31 1.000 1.000 1.000 1.000 1.000 31 31
LYS A 32 0.999 0.999 0.860 1.000 1.000 1.000 32 32
LEU A 33 1.000 1.000 1.000 1.000 33 33
ARG A 34 1.000 1.000 1.000 0.994 0.628 0.778 1.000 34 34
GLN A 35 0.999 0.999 1.000 1.000 1.000 35 35
GLU A 36 0.999 0.999 0.999 0.982 0.751 36 36
TYR A 37 0.999 0.999 1.000 0.999 37 37
LEU A 38 0.995 0.992 1.000 1.000 38 38
LYS A 39 0.721 0.892 0.997 1.000 0.922 1.000
GLY A 40 0.991 0.970 40 40
PHE A 41 0.961 0.535 0.784 0.905
ARG A 42 0.490 0.308 0.910 0.994 0.775 0.937 1.000
SER A 43 0.524 0.479 0.445
SER A 44 0.619 0.516 0.312
MET A 45 0.741 0.525 0.779 0.478 0.458
LYS A 46 0.730 0.620 0.622 0.925 0.999 0.999
LEU A 47 0.679 0.712 0.606 0.777
GLU A 48 0.877 0.583 0.999 1.000
JPEG image of S(phi)~Residue_number Plot
JPEG image of S(psi)~Residue_number Plot
Table of Backbone and Heavy Atom RMSD
Text report of backbone and heavy atom RMSD for ordered regions
>
> Kabsch RMSD data for family `SR384_R3Cons_em_bcr3.pdb'
>
> Kabsch RMSD of backbone atoms in res. A[3..38],for model 1 is: 0.121
> Kabsch RMSD of backbone atoms in res. A[3..38],for model 2 is: 0.242
> Kabsch RMSD of backbone atoms in res. A[3..38],for model 3 is: 0.118
> Kabsch RMSD of backbone atoms in res. A[3..38],for model 4 is: 0.138
> Kabsch RMSD of backbone atoms in res. A[3..38],for model 5 is: 0.185
> Kabsch RMSD of backbone atoms in res. A[3..38],for model 6 is: 0.225
> Kabsch RMSD of backbone atoms in res. A[3..38],for model 7 is: 0.136
> Kabsch RMSD of backbone atoms in res. A[3..38],for model 8 is: 0.123
> Kabsch RMSD of backbone atoms in res. A[3..38],for model 9 is: 0.153
> Kabsch RMSD of backbone atoms in res. A[3..38],for model 10 is: 0.272
> Kabsch RMSD of backbone atoms in res. A[3..38],for model 11 is: 0.094
> Kabsch RMSD of backbone atoms in res. A[3..38],for model 12 is: 0.068 (*)
> Kabsch RMSD of backbone atoms in res. A[3..38],for model 13 is: 0.100
> Kabsch RMSD of backbone atoms in res. A[3..38],for model 14 is: 0.147
> Kabsch RMSD of backbone atoms in res. A[3..38],for model 15 is: 0.200
> Kabsch RMSD of backbone atoms in res. A[3..38],for model 16 is: 0.105
> Kabsch RMSD of backbone atoms in res. A[3..38],for model 17 is: 0.092
> Kabsch RMSD of backbone atoms in res. A[3..38],for model 18 is: 0.226
>
> Kabsch RMSD statistics for 18 structures:
> Mean RMSD using as refer. str. `average' for res.[3..38], is: 0.152
> Range of RMSD values to reference struct. is 0.068 to 0.272
> Kabsch RMSD of heavy atoms in res. A[3..38],for model 1 is: 0.476
> Kabsch RMSD of heavy atoms in res. A[3..38],for model 2 is: 0.546
> Kabsch RMSD of heavy atoms in res. A[3..38],for model 3 is: 0.264
> Kabsch RMSD of heavy atoms in res. A[3..38],for model 4 is: 0.309
> Kabsch RMSD of heavy atoms in res. A[3..38],for model 5 is: 0.409
> Kabsch RMSD of heavy atoms in res. A[3..38],for model 6 is: 0.377
> Kabsch RMSD of heavy atoms in res. A[3..38],for model 7 is: 0.536
> Kabsch RMSD of heavy atoms in res. A[3..38],for model 8 is: 0.396
> Kabsch RMSD of heavy atoms in res. A[3..38],for model 9 is: 0.346
> Kabsch RMSD of heavy atoms in res. A[3..38],for model 10 is: 0.722
> Kabsch RMSD of heavy atoms in res. A[3..38],for model 11 is: 0.241
> Kabsch RMSD of heavy atoms in res. A[3..38],for model 12 is: 0.473
> Kabsch RMSD of heavy atoms in res. A[3..38],for model 13 is: 0.238 (*)
> Kabsch RMSD of heavy atoms in res. A[3..38],for model 14 is: 0.349
> Kabsch RMSD of heavy atoms in res. A[3..38],for model 15 is: 0.503
> Kabsch RMSD of heavy atoms in res. A[3..38],for model 16 is: 0.304
> Kabsch RMSD of heavy atoms in res. A[3..38],for model 17 is: 0.339
> Kabsch RMSD of heavy atoms in res. A[3..38],for model 18 is: 0.340
>
> Kabsch RMSD statistics for 18 structures:
> Mean RMSD using as refer. str. `average' for res.[3..38], is: 0.398
> Range of RMSD values to reference struct. is 0.238 to 0.722
Text report of backbone RMSD for entire protein
> Kabsch RMSD of backb atoms in res. *[1..48],for model 1 is: 1.739
> Kabsch RMSD of backb atoms in res. *[1..48],for model 2 is: 4.443
> Kabsch RMSD of backb atoms in res. *[1..48],for model 3 is: 2.476
> Kabsch RMSD of backb atoms in res. *[1..48],for model 4 is: 3.291
> Kabsch RMSD of backb atoms in res. *[1..48],for model 5 is: 2.378
> Kabsch RMSD of backb atoms in res. *[1..48],for model 6 is: 3.372
> Kabsch RMSD of backb atoms in res. *[1..48],for model 7 is: 4.225
> Kabsch RMSD of backb atoms in res. *[1..48],for model 8 is: 2.854
> Kabsch RMSD of backb atoms in res. *[1..48],for model 9 is: 1.688
> Kabsch RMSD of backb atoms in res. *[1..48],for model 10 is: 4.539
> Kabsch RMSD of backb atoms in res. *[1..48],for model 11 is: 1.624 (*)
> Kabsch RMSD of backb atoms in res. *[1..48],for model 12 is: 2.166
> Kabsch RMSD of backb atoms in res. *[1..48],for model 13 is: 2.975
> Kabsch RMSD of backb atoms in res. *[1..48],for model 14 is: 4.507
> Kabsch RMSD of backb atoms in res. *[1..48],for model 15 is: 3.532
> Kabsch RMSD of backb atoms in res. *[1..48],for model 16 is: 3.461
> Kabsch RMSD of backb atoms in res. *[1..48],for model 17 is: 2.244
> Kabsch RMSD of backb atoms in res. *[1..48],for model 18 is: 2.280
>
> Kabsch RMSD statistics for 18 structures:
> Mean RMSD using as refer. str. `average' for res.[1..48], is: 2.988
> Range of RMSD values to reference struct. is 1.624 to 4.539
Text report of heavy atom RMSD for entire protein
> Kabsch RMSD of heavy atoms in res. *[1..48],for model 1 is: 2.346
> Kabsch RMSD of heavy atoms in res. *[1..48],for model 2 is: 4.905
> Kabsch RMSD of heavy atoms in res. *[1..48],for model 3 is: 2.987
> Kabsch RMSD of heavy atoms in res. *[1..48],for model 4 is: 3.793
> Kabsch RMSD of heavy atoms in res. *[1..48],for model 5 is: 2.711
> Kabsch RMSD of heavy atoms in res. *[1..48],for model 6 is: 3.655
> Kabsch RMSD of heavy atoms in res. *[1..48],for model 7 is: 4.954
> Kabsch RMSD of heavy atoms in res. *[1..48],for model 8 is: 3.482
> Kabsch RMSD of heavy atoms in res. *[1..48],for model 9 is: 2.271
> Kabsch RMSD of heavy atoms in res. *[1..48],for model 10 is: 5.369
> Kabsch RMSD of heavy atoms in res. *[1..48],for model 11 is: 2.197 (*)
> Kabsch RMSD of heavy atoms in res. *[1..48],for model 12 is: 2.653
> Kabsch RMSD of heavy atoms in res. *[1..48],for model 13 is: 3.514
> Kabsch RMSD of heavy atoms in res. *[1..48],for model 14 is: 5.158
> Kabsch RMSD of heavy atoms in res. *[1..48],for model 15 is: 3.984
> Kabsch RMSD of heavy atoms in res. *[1..48],for model 16 is: 4.026
> Kabsch RMSD of heavy atoms in res. *[1..48],for model 17 is: 2.647
> Kabsch RMSD of heavy atoms in res. *[1..48],for model 18 is: 2.741
>
> Kabsch RMSD statistics for 18 structures:
> Mean RMSD using as refer. str. `average' for res.[1..48], is: 3.522
> Range of RMSD values to reference struct. is 2.197 to 5.369
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 3.0 0.2 0.2
All heavy atoms 3.5 0.4 0.4
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 >>>----------+
| |
| SR384_R3Cons_em_bcr3_018.rin 0.0 666 residues |
| |
| Ramachandran plot: 99.5% core 0.5% allow 0.0% gener 0.0% disall |
| |
| All Ramachandrans: 0 labelled residues (out of 666) |
| Chi1-chi2 plots: 0 labelled residues (out of 468) |
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
Ramachandran analysis for each residue from Molprobity
Chi1-Chi2 Plots for each residue
JPEG for residue Chi1-Chi2 Plots - page $num_n
JPEG for residue Chi1-Chi2 Plots - page $num_n
Procheck G-factors for phi-psi for each residue
JPEG image for residue phi-psi G-factors
Table of Procheck G-factors for phi-psi for ordered residues
#phipsi_gfactor
#Residue\Model average
2 -0.72
3 -0.26
4 1.17
5 0.93
6 1.19
7 1.01
8 0.85
9 1.12
10 0.92
11 1.39
12 0.87
13 0.85
14 0.99
15 0.98
16 1.19
17 0.97
18 0.68
19 -0.52
20 0.69
21 -1.75
22 -0.36
23 -0.24
24 0.99
25 0.87
26 0.73
27 1.21
28 0.99
29 1.01
30 0.85
31 1.23
32 0.99
33 0.66
34 0.83
35 1.06
36 0.93
37 0.98
38 0.56
#Reported_Model_Average 0.698
#Overall_Average_Reported 0.698
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
2 -0.62
3 -0.05
4 1.15
5 0.93
6 1.17
7 0.95
8 0.85
9 0.51
10 0.91
11 1.26
12 0.79
13 0.88
14 0.99
15 0.98
16 1.23
17 0.97
18 0.94
19 -0.52
20 0.69
21 -1.19
22 -0.37
23 0.07
24 0.94
25 1.00
26 0.93
27 1.21
28 0.99
29 0.90
30 0.73
31 1.20
32 0.94
33 0.79
34 0.84
35 0.78
36 0.68
37 0.82
38 0.73
#Reported_Model_Average 0.703
#Overall_Average_Reported 0.703
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
2 0.81 0.81 0.81 0.81 -0.54 0.81 0.81 0.93 0.81 0.93 0.81 0.81 0.81 0.81 0.81 0.81 0.81 0.81
3 0.34 0.34 0.34 0.34 0.34 0.17 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34
4 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32
5 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
6 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66
7 -0.06 -0.06 -0.59 -0.59 -0.06 -0.06 -0.59 -0.02 -0.59 -0.06 -0.59 -0.59 -0.59 -0.06 -0.59 -0.59 -0.59 -0.59
8 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
9 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10
10 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
11 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32
12 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62
13 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 1.30
14 -0.02 -0.02 -0.02 0.44 0.44 0.44 -0.02 -0.02 0.44 -0.02 0.44 -0.02 0.44 -0.02 0.44 0.44 0.44 0.44
15 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
16 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56
17 0.44 0.44 -0.02 -0.02 0.44 0.44 0.44 0.44 -0.02 0.44 -0.02 0.44 -0.02 -0.02 0.76 0.76 -0.02 -0.02
18 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.66 0.07 0.07 0.07 0.07
19 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
20 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
21 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74
22 0.81 0.81 0.93 0.81 0.81 0.81 0.81 0.93 0.81 0.93 0.81 0.81 0.81 0.81 0.81 0.81 0.81 0.81
23 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
24 0.62 0.60 0.60 0.60 0.60 0.60 0.62 0.62 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.62 0.60 0.60
25 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60
26 0.09 0.09 0.09 0.62 0.62 0.09 0.62 0.62 0.62 0.09 0.09 0.62 0.62 0.62 0.09 0.62 0.62 0.09
27 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66
28 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
29 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 -0.43
30 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16
31 0.29 0.29 0.62 0.62 0.62 0.29 0.29 0.62 0.62 0.29 0.62 0.29 0.62 0.62 0.62 0.62 0.62 0.62
32 0.66 0.66 0.66 0.66 0.66 0.07 0.66 0.66 0.66 0.07 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66
33 1.30 1.30 1.30 0.71 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 0.71 1.30 1.30 1.30
34 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 1.10 0.56 0.56 0.56 0.56
35 0.62 0.62 0.62 0.62 0.62 0.29 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62
36 0.09 0.62 0.62 0.62 0.09 -0.43 0.09 0.09 0.09 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.09 0.09
37 0.27 0.86 0.86 -0.88 -0.88 0.86 0.86 0.86 0.86 0.27 0.27 0.27 0.86 -0.88 -0.88 0.86 0.86 0.86
38 0.71 -0.46 -0.46 0.16 -0.46 0.16 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 0.16 0.16 -0.46 0.16 -0.46
#Reported_Model_Average 0.463 0.461 0.446 0.424 0.399 0.432 0.447 0.478 0.455 0.435 0.439 0.445 0.470 0.472 0.430 0.491 0.472 0.429
#Overall_Average_Reported 0.449
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
2 0.81 0.81 0.81 0.81 -0.54 0.81 0.81 0.93 0.81 0.93 0.81 0.81 0.81 0.81 0.81 0.81 0.81 0.81
3 0.34 0.34 0.34 0.34 0.34 0.17 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34 0.34
4 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32
5 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
6 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66
7 -0.06 -0.06 -0.59 -0.59 -0.06 -0.06 -0.59 -0.02 -0.59 -0.06 -0.59 -0.59 -0.59 -0.06 -0.59 -0.59 -0.59 -0.59
8 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
9 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10 1.10
10 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
11 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32 0.32
12 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62
13 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 1.30
14 -0.02 -0.02 -0.02 0.44 0.44 0.44 -0.02 -0.02 0.44 -0.02 0.44 -0.02 0.44 -0.02 0.44 0.44 0.44 0.44
15 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
16 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56
17 0.44 0.44 -0.02 -0.02 0.44 0.44 0.44 0.44 -0.02 0.44 -0.02 0.44 -0.02 -0.02 0.76 0.76 -0.02 -0.02
18 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.07 0.66 0.07 0.07 0.07 0.07
19 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
20 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
21 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74 -0.74
22 0.81 0.81 0.93 0.81 0.81 0.81 0.81 0.93 0.81 0.93 0.81 0.81 0.81 0.81 0.81 0.81 0.81 0.81
23 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
24 0.62 0.60 0.60 0.60 0.60 0.60 0.62 0.62 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.62 0.60 0.60
25 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60 0.60
26 0.09 0.09 0.09 0.62 0.62 0.09 0.62 0.62 0.62 0.09 0.09 0.62 0.62 0.62 0.09 0.62 0.62 0.09
27 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66
28 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
29 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 -0.43
30 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16 0.16
31 0.29 0.29 0.62 0.62 0.62 0.29 0.29 0.62 0.62 0.29 0.62 0.29 0.62 0.62 0.62 0.62 0.62 0.62
32 0.66 0.66 0.66 0.66 0.66 0.07 0.66 0.66 0.66 0.07 0.66 0.66 0.66 0.66 0.66 0.66 0.66 0.66
33 1.30 1.30 1.30 0.71 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 1.30 0.71 1.30 1.30 1.30
34 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 0.56 1.10 0.56 0.56 0.56 0.56
35 0.62 0.62 0.62 0.62 0.62 0.29 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.62
36 0.09 0.62 0.62 0.62 0.09 -0.43 0.09 0.09 0.09 0.62 0.62 0.62 0.62 0.62 0.62 0.62 0.09 0.09
37 0.27 0.86 0.86 -0.88 -0.88 0.86 0.86 0.86 0.86 0.27 0.27 0.27 0.86 -0.88 -0.88 0.86 0.86 0.86
38 0.71 -0.46 -0.46 0.16 -0.46 0.16 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 -0.46 0.16 0.16 -0.46 0.16 -0.46
#Reported_Model_Average 0.463 0.461 0.446 0.424 0.399 0.432 0.447 0.478 0.455 0.435 0.439 0.445 0.470 0.472 0.430 0.491 0.472 0.429
#Overall_Average_Reported 0.449
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
2.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
3.000 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0
4.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
5.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
6.000 0 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0
7.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
8.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
9.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
10.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
11.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
12.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
13.000 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0
14.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
15.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
16.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
17.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
18.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
19.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
20.000 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
22.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
23.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
24.000 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
26.000 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0
27.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
28.000 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
30.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
31.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
32.000 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
34.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
35.000 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
37.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
38.000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
#Reported_Model_Average 0.000 0.054 0.000 0.000 0.054 0.000 0.000 0.000 0.000 0.054 0.000 0.000 0.000 0.054 0.000 0.000 0.000 0.000
#Overall_Average_Reported 0.012
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
#sum2 ::0.00 clashscore : 0.00 clashscore B<40
#summary::787 atoms:787 atoms B<40:87761 potential dots:5485.0 A^2:0 bumps:0 bumps B<40:306.6 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 787:A 47 LEU N :A 47 LEU 3HD2 : -0.484: 0
: 787:A 13 LEU 2HD2 :A 26 GLU 2HB : -0.417: 0
#sum2 ::2.54 clashscore : 2.54 clashscore B<40
#summary::787 atoms:787 atoms B<40:87748 potential dots:5484.0 A^2:2 bumps:2 bumps B<40:313.3 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
#sum2 ::0.00 clashscore : 0.00 clashscore B<40
#summary::787 atoms:787 atoms B<40:87711 potential dots:5482.0 A^2:0 bumps:0 bumps B<40:296 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
#sum2 ::0.00 clashscore : 0.00 clashscore B<40
#summary::787 atoms:787 atoms B<40:87732 potential dots:5483.0 A^2:0 bumps:0 bumps B<40:289.9 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 787:A 3 SER H :A 6 LYS 1HB : -0.444: 0
#sum2 ::1.27 clashscore : 1.27 clashscore B<40
#summary::787 atoms:787 atoms B<40:87829 potential dots:5489.0 A^2:1 bumps:1 bumps B<40:310.4 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
#sum2 ::0.00 clashscore : 0.00 clashscore B<40
#summary::787 atoms:787 atoms B<40:87717 potential dots:5482.0 A^2:0 bumps:0 bumps B<40:310.8 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
#sum2 ::0.00 clashscore : 0.00 clashscore B<40
#summary::787 atoms:787 atoms B<40:87670 potential dots:5479.0 A^2:0 bumps:0 bumps B<40:289.6 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
#sum2 ::0.00 clashscore : 0.00 clashscore B<40
#summary::787 atoms:787 atoms B<40:87811 potential dots:5488.0 A^2:0 bumps:0 bumps B<40:306.6 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
#sum2 ::0.00 clashscore : 0.00 clashscore B<40
#summary::787 atoms:787 atoms B<40:87807 potential dots:5488.0 A^2:0 bumps:0 bumps B<40:299.5 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 787:A 44 SER N :A 42 ARG O : -0.432: 0
: 787:A 13 LEU 2HD2 :A 26 GLU 2HB : -0.408: 0
#sum2 ::2.54 clashscore : 2.54 clashscore B<40
#summary::787 atoms:787 atoms B<40:87835 potential dots:5490.0 A^2:2 bumps:2 bumps B<40:313.9 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
#sum2 ::0.00 clashscore : 0.00 clashscore B<40
#summary::787 atoms:787 atoms B<40:87793 potential dots:5487.0 A^2:0 bumps:0 bumps B<40:298.6 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 787:A 47 LEU C :A 47 LEU 2HD1 : -0.442: 0
#sum2 ::1.27 clashscore : 1.27 clashscore B<40
#summary::787 atoms:787 atoms B<40:87760 potential dots:5485.0 A^2:1 bumps:1 bumps B<40:299.4 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
#sum2 ::0.00 clashscore : 0.00 clashscore B<40
#summary::787 atoms:787 atoms B<40:87793 potential dots:5487.0 A^2:0 bumps:0 bumps B<40:293.5 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 787:A 3 SER H :A 6 LYS 1HB : -0.437: 0
#sum2 ::1.27 clashscore : 1.27 clashscore B<40
#summary::787 atoms:787 atoms B<40:87872 potential dots:5492.0 A^2:1 bumps:1 bumps B<40:304 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
#sum2 ::0.00 clashscore : 0.00 clashscore B<40
#summary::787 atoms:787 atoms B<40:87699 potential dots:5481.0 A^2:0 bumps:0 bumps B<40:298.1 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 787:A 47 LEU C :A 47 LEU 2HD1 : -0.444: 0
#sum2 ::1.27 clashscore : 1.27 clashscore B<40
#summary::787 atoms:787 atoms B<40:87857 potential dots:5491.0 A^2:1 bumps:1 bumps B<40:295.8 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
#sum2 ::0.00 clashscore : 0.00 clashscore B<40
#summary::787 atoms:787 atoms B<40:87786 potential dots:5487.0 A^2:0 bumps:0 bumps B<40:306.8 score
List of bad contacts calculated by MAGE for model $num_n
/farm/software/bin/probe
: 787:A 47 LEU C :A 47 LEU 2HD1 : -0.459: 0
#sum2 ::1.27 clashscore : 1.27 clashscore B<40
#summary::787 atoms:787 atoms B<40:87837 potential dots:5490.0 A^2:1 bumps:1 bumps B<40:290.1 score
Output from PDB validation software
Summary from PDB validation
May. 10, 17:56:51 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.
All covalent bond angles lie within a 6.0*RMSD range about the
standard dictionary values.
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 4 1HD2
1 A ASN 4 2HD2
1 A ASN 11 1HD2
1 A ASN 11 2HD2
1 A GLN 30 1HE2
1 A GLN 30 2HE2
1 A GLN 31 1HE2
1 A GLN 31 2HE2
1 A GLN 35 1HE2
1 A GLN 35 2HE2
2 A ASN 4 1HD2
2 A ASN 4 2HD2
2 A ASN 11 1HD2
2 A ASN 11 2HD2
2 A GLN 30 1HE2
2 A GLN 30 2HE2
2 A GLN 31 1HE2
2 A GLN 31 2HE2
2 A GLN 35 1HE2
2 A GLN 35 2HE2
3 A ASN 4 1HD2
3 A ASN 4 2HD2
3 A ASN 11 1HD2
3 A ASN 11 2HD2
3 A GLN 30 1HE2
3 A GLN 30 2HE2
3 A GLN 31 1HE2
3 A GLN 31 2HE2
3 A GLN 35 1HE2
3 A GLN 35 2HE2
4 A ASN 4 1HD2
4 A ASN 4 2HD2
4 A ASN 11 1HD2
4 A ASN 11 2HD2
4 A GLN 30 1HE2
4 A GLN 30 2HE2
4 A GLN 31 1HE2
4 A GLN 31 2HE2
4 A GLN 35 1HE2
4 A GLN 35 2HE2
5 A ASN 4 1HD2
5 A ASN 4 2HD2
5 A ASN 11 1HD2
5 A ASN 11 2HD2
5 A GLN 30 1HE2
5 A GLN 30 2HE2
5 A GLN 31 1HE2
5 A GLN 31 2HE2
5 A GLN 35 1HE2
5 A GLN 35 2HE2
6 A ASN 4 1HD2
6 A ASN 4 2HD2
6 A ASN 11 1HD2
6 A ASN 11 2HD2
6 A GLN 30 1HE2
6 A GLN 30 2HE2
6 A GLN 31 1HE2
6 A GLN 31 2HE2
6 A GLN 35 1HE2
6 A GLN 35 2HE2
7 A ASN 4 1HD2
7 A ASN 4 2HD2
7 A ASN 11 1HD2
7 A ASN 11 2HD2
7 A GLN 30 1HE2
7 A GLN 30 2HE2
7 A GLN 31 1HE2
7 A GLN 31 2HE2
7 A GLN 35 1HE2
7 A GLN 35 2HE2
8 A ASN 4 1HD2
8 A ASN 4 2HD2
8 A ASN 11 1HD2
8 A ASN 11 2HD2
8 A GLN 30 1HE2
8 A GLN 30 2HE2
8 A GLN 31 1HE2
8 A GLN 31 2HE2
8 A GLN 35 1HE2
8 A GLN 35 2HE2
9 A ASN 4 1HD2
9 A ASN 4 2HD2
9 A ASN 11 1HD2
9 A ASN 11 2HD2
9 A GLN 30 1HE2
9 A GLN 30 2HE2
9 A GLN 31 1HE2
9 A GLN 31 2HE2
9 A GLN 35 1HE2
9 A GLN 35 2HE2
10 A ASN 4 1HD2
10 A ASN 4 2HD2
10 A ASN 11 1HD2
10 A ASN 11 2HD2
10 A GLN 30 1HE2
10 A GLN 30 2HE2
10 A GLN 31 1HE2
10 A GLN 31 2HE2
10 A GLN 35 1HE2
10 A GLN 35 2HE2
11 A ASN 4 1HD2
11 A ASN 4 2HD2
11 A ASN 11 1HD2
11 A ASN 11 2HD2
11 A GLN 30 1HE2
11 A GLN 30 2HE2
11 A GLN 31 1HE2
11 A GLN 31 2HE2
11 A GLN 35 1HE2
11 A GLN 35 2HE2
12 A ASN 4 1HD2
12 A ASN 4 2HD2
12 A ASN 11 1HD2
12 A ASN 11 2HD2
12 A GLN 30 1HE2
12 A GLN 30 2HE2
12 A GLN 31 1HE2
12 A GLN 31 2HE2
12 A GLN 35 1HE2
12 A GLN 35 2HE2
13 A ASN 4 1HD2
13 A ASN 4 2HD2
13 A ASN 11 1HD2
13 A ASN 11 2HD2
13 A GLN 30 1HE2
13 A GLN 30 2HE2
13 A GLN 31 1HE2
13 A GLN 31 2HE2
13 A GLN 35 1HE2
13 A GLN 35 2HE2
14 A ASN 4 1HD2
14 A ASN 4 2HD2
14 A ASN 11 1HD2
14 A ASN 11 2HD2
14 A GLN 30 1HE2
14 A GLN 30 2HE2
14 A GLN 31 1HE2
14 A GLN 31 2HE2
14 A GLN 35 1HE2
14 A GLN 35 2HE2
15 A ASN 4 1HD2
15 A ASN 4 2HD2
15 A ASN 11 1HD2
15 A ASN 11 2HD2
15 A GLN 30 1HE2
15 A GLN 30 2HE2
15 A GLN 31 1HE2
15 A GLN 31 2HE2
15 A GLN 35 1HE2
15 A GLN 35 2HE2
16 A ASN 4 1HD2
16 A ASN 4 2HD2
16 A ASN 11 1HD2
16 A ASN 11 2HD2
16 A GLN 30 1HE2
16 A GLN 30 2HE2
16 A GLN 31 1HE2
16 A GLN 31 2HE2
16 A GLN 35 1HE2
16 A GLN 35 2HE2
17 A ASN 4 1HD2
17 A ASN 4 2HD2
17 A ASN 11 1HD2
17 A ASN 11 2HD2
17 A GLN 30 1HE2
17 A GLN 30 2HE2
17 A GLN 31 1HE2
17 A GLN 31 2HE2
17 A GLN 35 1HE2
17 A GLN 35 2HE2
18 A ASN 4 1HD2
18 A ASN 4 2HD2
18 A ASN 11 1HD2
18 A ASN 11 2HD2
18 A GLN 30 1HE2
18 A GLN 30 2HE2
18 A GLN 31 1HE2
18 A GLN 31 2HE2
18 A GLN 35 1HE2
18 A GLN 35 2HE2
OTHER IMPORTANT ISSUES
==> The following residues have missing atoms:
RES MOD#C SEQ ATOMS
GLU( 1 A 12) HE2
GLU( 1 A 24) HE2
GLU( 1 A 25) HE2
GLU( 1 A 26) HE2
GLU( 1 A 29) HE2
GLU( 1 A 36) HE2
GLU( 1 A 48) HE2
GLU( 2 A 12) HE2
GLU( 2 A 24) HE2
GLU( 2 A 25) HE2
GLU( 2 A 26) HE2
GLU( 2 A 29) HE2
GLU( 2 A 36) HE2
GLU( 2 A 48) HE2
GLU( 3 A 12) HE2
GLU( 3 A 24) HE2
GLU( 3 A 25) HE2
GLU( 3 A 26) HE2
GLU( 3 A 29) HE2
GLU( 3 A 36) HE2
GLU( 3 A 48) HE2
GLU( 4 A 12) HE2
GLU( 4 A 24) HE2
GLU( 4 A 25) HE2
GLU( 4 A 26) HE2
GLU( 4 A 29) HE2
GLU( 4 A 36) HE2
GLU( 4 A 48) HE2
GLU( 5 A 12) HE2
GLU( 5 A 24) HE2
GLU( 5 A 25) HE2
GLU( 5 A 26) HE2
GLU( 5 A 29) HE2
GLU( 5 A 36) HE2
GLU( 5 A 48) HE2
GLU( 6 A 12) HE2
GLU( 6 A 24) HE2
GLU( 6 A 25) HE2
GLU( 6 A 26) HE2
GLU( 6 A 29) HE2
GLU( 6 A 36) HE2
GLU( 6 A 48) HE2
GLU( 7 A 12) HE2
GLU( 7 A 24) HE2
GLU( 7 A 25) HE2
GLU( 7 A 26) HE2
GLU( 7 A 29) HE2
GLU( 7 A 36) HE2
GLU( 7 A 48) HE2
GLU( 8 A 12) HE2
GLU( 8 A 24) HE2
GLU( 8 A 25) HE2
GLU( 8 A 26) HE2
GLU( 8 A 29) HE2
GLU( 8 A 36) HE2
GLU( 8 A 48) HE2
GLU( 9 A 12) HE2
GLU( 9 A 24) HE2
GLU( 9 A 25) HE2
GLU( 9 A 26) HE2
GLU( 9 A 29) HE2
GLU( 9 A 36) HE2
GLU( 9 A 48) HE2
GLU( 10 A 12) HE2
GLU( 10 A 24) HE2
GLU( 10 A 25) HE2
GLU( 10 A 26) HE2
GLU( 10 A 29) HE2
GLU( 10 A 36) HE2
GLU( 10 A 48) HE2
GLU( 11 A 12) HE2
GLU( 11 A 24) HE2
GLU( 11 A 25) HE2
GLU( 11 A 26) HE2
GLU( 11 A 29) HE2
GLU( 11 A 36) HE2
GLU( 11 A 48) HE2
GLU( 12 A 12) HE2
GLU( 12 A 24) HE2
GLU( 12 A 25) HE2
GLU( 12 A 26) HE2
GLU( 12 A 29) HE2
GLU( 12 A 36) HE2
GLU( 12 A 48) HE2
GLU( 13 A 12) HE2
GLU( 13 A 24) HE2
GLU( 13 A 25) HE2
GLU( 13 A 26) HE2
GLU( 13 A 29) HE2
GLU( 13 A 36) HE2
GLU( 13 A 48) HE2
GLU( 14 A 12) HE2
GLU( 14 A 24) HE2
GLU( 14 A 25) HE2
GLU( 14 A 26) HE2
GLU( 14 A 29) HE2
GLU( 14 A 36) HE2
GLU( 14 A 48) HE2
GLU( 15 A 12) HE2
GLU( 15 A 24) HE2
GLU( 15 A 25) HE2
GLU( 15 A 26) HE2
GLU( 15 A 29) HE2
GLU( 15 A 36) HE2
GLU( 15 A 48) HE2
GLU( 16 A 12) HE2
GLU( 16 A 24) HE2
GLU( 16 A 25) HE2
GLU( 16 A 26) HE2
GLU( 16 A 29) HE2
GLU( 16 A 36) HE2
GLU( 16 A 48) HE2
GLU( 17 A 12) HE2
GLU( 17 A 24) HE2
GLU( 17 A 25) HE2
GLU( 17 A 26) HE2
GLU( 17 A 29) HE2
GLU( 17 A 36) HE2
GLU( 17 A 48) HE2
GLU( 18 A 12) HE2
GLU( 18 A 24) HE2
GLU( 18 A 25) HE2
GLU( 18 A 26) HE2
GLU( 18 A 29) HE2
GLU( 18 A 36) HE2
GLU( 18 A 48) HE2
==> The following residues have extra atoms:
RES MOD#C SEQ ATOMS
GLU( 1 A 48) O2
GLU( 2 A 48) O2
GLU( 3 A 48) O2
GLU( 4 A 48) O2
GLU( 5 A 48) O2
GLU( 6 A 48) O2
GLU( 7 A 48) O2
GLU( 8 A 48) O2
GLU( 9 A 48) O2
GLU( 10 A 48) O2
GLU( 11 A 48) O2
GLU( 12 A 48) O2
GLU( 13 A 48) O2
GLU( 14 A 48) O2
GLU( 15 A 48) O2
GLU( 16 A 48) O2
GLU( 17 A 48) O2
GLU( 18 A 48) O2
SR384_R3Cons_em_bcr3.pdb: Missing KEYWDS records
SR384_R3Cons_em_bcr3.pdb: Missing TITLE record