NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
631130 |
5vl6   |
30287 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5vl6
save_distance_constraint_statistics_1
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 1
_Distance_constraint_stats_list.Constraint_count 174
_Distance_constraint_stats_list.Viol_count 588
_Distance_constraint_stats_list.Viol_total 1360.727
_Distance_constraint_stats_list.Viol_max 1.012
_Distance_constraint_stats_list.Viol_rms 0.1698
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0965
_Distance_constraint_stats_list.Viol_average_violations_only 0.2571
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 ASN 4.658 0.689 6 2 "[ -.+ ]"
1 2 VAL 15.872 0.689 6 8 "[*-***+ **]"
1 3 HIS 12.579 0.751 7 3 "[- .*+ ]"
1 4 THR 17.401 1.012 1 5 "[+** .*- ]"
1 5 PHE 13.348 1.012 1 4 "[+** . - ]"
1 6 ARG 19.509 0.738 2 8 "[*+****-* ]"
1 7 GLY 7.308 0.622 4 2 "[- +. ]"
1 8 ASP 12.632 0.612 5 5 "[ -* + ** ]"
1 9 ASN 9.864 0.489 4 0 "[ . ]"
1 10 VAL 17.117 0.644 4 9 [-**+*****]
1 11 HIS 17.854 0.612 5 5 "[ -* + ** ]"
1 12 ASN 14.712 0.787 4 9 [***+*-***]
1 13 SER 16.579 0.586 7 9 [***-**+**]
1 14 SER 11.198 0.740 5 3 "[ *+- ]"
1 15 SER 17.448 0.787 4 9 [***+*-***]
1 16 SER 12.814 0.586 7 9 [***-**+**]
1 17 LEU 17.104 0.740 5 9 [-***+****]
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 VAL H 1 2 VAL HA 2.800 . 2.800 2.844 2.270 2.991 0.191 2 0 "[ . ]" 1
2 1 3 HIS H 1 3 HIS HA 2.800 . 2.800 2.726 2.227 2.937 0.137 5 0 "[ . ]" 1
3 1 4 THR H 1 4 THR HA 2.800 . 2.800 2.599 2.154 2.963 0.163 2 0 "[ . ]" 1
4 1 5 PHE H 1 5 PHE HA 2.800 . 2.800 2.679 2.236 2.925 0.125 2 0 "[ . ]" 1
5 1 6 ARG H 1 6 ARG HA 2.800 . 2.800 2.722 2.240 2.988 0.188 2 0 "[ . ]" 1
6 1 8 ASP H 1 8 ASP HA 2.800 . 3.800 2.255 2.200 2.288 . 0 0 "[ . ]" 1
7 1 9 ASN H 1 9 ASN HA 2.800 . 2.800 2.258 2.246 2.280 . 0 0 "[ . ]" 1
8 1 10 VAL H 1 10 VAL HA 2.800 . 3.800 2.183 2.171 2.191 . 0 0 "[ . ]" 1
9 1 11 HIS H 1 11 HIS HA 2.800 . 3.800 2.266 2.265 2.268 . 0 0 "[ . ]" 1
10 1 12 ASN H 1 12 ASN HA 2.800 . 3.800 2.245 2.240 2.251 . 0 0 "[ . ]" 1
11 1 13 SER H 1 13 SER HA 2.800 . 2.800 2.276 2.270 2.282 . 0 0 "[ . ]" 1
12 1 14 SER H 1 14 SER HA 2.800 . 2.800 2.291 2.272 2.296 . 0 0 "[ . ]" 1
13 1 15 SER H 1 15 SER HA 3.500 2.800 3.500 2.338 2.334 2.348 0.466 1 0 "[ . ]" 1
14 1 16 SER H 1 16 SER HA 3.500 2.800 3.500 2.880 2.863 2.923 . 0 0 "[ . ]" 1
15 1 17 LEU H 1 17 LEU HA 3.500 2.800 3.500 2.916 2.881 2.943 . 0 0 "[ . ]" 1
16 1 2 VAL H 1 2 VAL HB 2.800 . 2.800 2.787 2.463 3.395 0.595 6 1 "[ .+ ]" 1
17 1 2 VAL H 1 2 VAL QG 2.800 . 5.200 2.247 1.815 2.972 . 0 0 "[ . ]" 1
18 1 2 VAL HA 1 2 VAL HB 3.500 2.800 3.500 3.008 2.961 3.043 . 0 0 "[ . ]" 1
19 1 2 VAL HA 1 2 VAL QG 3.500 2.800 5.900 2.254 2.220 2.309 0.580 6 8 "[*-***+ **]" 1
20 1 3 HIS H 1 3 HIS HB2 2.800 . 2.800 2.448 2.222 3.069 0.269 7 0 "[ . ]" 1
21 1 3 HIS H 1 3 HIS HB3 2.800 . 2.800 2.875 2.517 3.551 0.751 7 2 "[ .-+ ]" 1
22 1 3 HIS HA 1 3 HIS HB2 3.500 2.800 3.500 2.537 2.378 2.604 0.422 7 0 "[ . ]" 1
23 1 3 HIS HA 1 3 HIS HB3 3.500 2.800 3.500 3.032 3.010 3.051 . 0 0 "[ . ]" 1
24 1 4 THR H 1 4 THR HB 3.500 2.800 3.500 3.578 2.872 3.988 0.488 9 0 "[ . ]" 1
25 1 4 THR H 1 4 THR MG 3.500 2.800 3.500 2.547 2.203 2.909 0.597 2 2 "[ +- . ]" 1
26 1 4 THR HA 1 4 THR HB 2.800 . 3.800 2.404 2.274 2.527 . 0 0 "[ . ]" 1
27 1 4 THR HA 1 4 THR MG 3.500 2.800 4.500 2.654 2.392 3.298 0.408 4 0 "[ . ]" 1
28 1 5 PHE H 1 5 PHE QB 2.800 . 3.800 2.655 2.237 3.433 . 0 0 "[ . ]" 1
29 1 6 ARG H 1 6 ARG QB 2.800 . 3.800 2.897 2.544 3.418 . 0 0 "[ . ]" 1
30 1 6 ARG H 1 6 ARG QG 2.800 . 3.800 2.701 2.267 3.010 . 0 0 "[ . ]" 1
31 1 6 ARG H 1 6 ARG QD 3.500 3.500 4.500 4.038 3.591 4.331 . 0 0 "[ . ]" 1
32 1 6 ARG HA 1 6 ARG QD 3.500 3.500 4.500 4.039 3.903 4.221 . 0 0 "[ . ]" 1
33 1 6 ARG HA 1 6 ARG QG 3.500 2.800 4.500 2.417 2.297 2.514 0.503 7 1 "[ . + ]" 1
34 1 6 ARG QB 1 6 ARG QD 3.500 2.800 5.500 2.266 2.198 2.409 0.602 5 7 "[*** +*-* ]" 1
35 1 6 ARG QD 1 6 ARG QH 2.800 . 6.200 2.100 1.893 2.141 . 0 0 "[ . ]" 1
36 1 8 ASP H 1 8 ASP QB 2.800 . 3.800 2.938 2.818 3.378 . 0 0 "[ . ]" 1
37 1 9 ASN H 1 9 ASN HB2 2.800 . 2.800 2.912 2.818 3.002 0.202 1 0 "[ . ]" 1
38 1 9 ASN H 1 9 ASN HB3 3.500 2.800 5.500 3.632 3.560 3.710 . 0 0 "[ . ]" 1
39 1 9 ASN HA 1 9 ASN HB2 2.800 . 2.800 2.475 2.440 2.503 . 0 0 "[ . ]" 1
40 1 9 ASN HA 1 9 ASN HB3 3.500 2.800 3.500 3.011 3.006 3.017 . 0 0 "[ . ]" 1
41 1 9 ASN HA 1 9 ASN HD21 2.800 . 2.800 2.804 2.678 2.941 0.141 1 0 "[ . ]" 1
42 1 9 ASN HB2 1 9 ASN HD21 2.800 . 2.800 2.375 2.307 2.438 . 0 0 "[ . ]" 1
43 1 9 ASN HB3 1 9 ASN HD21 3.500 2.800 3.500 3.572 3.536 3.594 0.094 9 0 "[ . ]" 1
44 1 10 VAL H 1 10 VAL HB 3.500 2.800 3.500 3.073 3.053 3.090 . 0 0 "[ . ]" 1
45 1 10 VAL H 1 10 VAL QG 2.800 . 5.200 3.357 3.343 3.369 . 0 0 "[ . ]" 1
46 1 10 VAL HA 1 10 VAL HB 2.800 . 5.200 2.391 2.380 2.403 . 0 0 "[ . ]" 1
47 1 10 VAL HA 1 10 VAL QG 3.500 2.800 5.900 2.173 2.156 2.184 0.644 4 9 [-**+*****] 1
48 1 11 HIS H 1 11 HIS HB2 3.500 2.800 5.900 3.340 3.067 3.556 . 0 0 "[ . ]" 1
49 1 11 HIS H 1 11 HIS HB3 3.500 2.800 5.900 4.025 3.840 4.170 . 0 0 "[ . ]" 1
50 1 11 HIS HA 1 11 HIS HB2 3.500 2.800 3.500 2.826 2.583 3.018 0.217 4 0 "[ . ]" 1
51 1 11 HIS HA 1 11 HIS HB3 3.500 2.800 3.500 2.769 2.571 3.014 0.229 6 0 "[ . ]" 1
52 1 11 HIS HB2 1 11 HIS HD2 2.800 . 2.800 2.878 2.825 2.942 0.142 5 0 "[ . ]" 1
53 1 11 HIS HB3 1 11 HIS HD2 2.800 . 2.800 2.890 2.855 2.918 0.118 1 0 "[ . ]" 1
54 1 12 ASN H 1 12 ASN QB 3.500 2.800 4.500 3.250 3.050 3.518 . 0 0 "[ . ]" 1
55 1 12 ASN HA 1 12 ASN HD22 3.500 2.800 3.500 3.808 3.640 4.115 0.615 2 1 "[ + . ]" 1
56 1 13 SER HA 1 13 SER HB2 2.800 . 2.800 2.366 2.355 2.400 . 0 0 "[ . ]" 1
57 1 13 SER HA 1 13 SER HB3 3.500 2.800 5.500 2.629 2.512 3.022 0.288 5 0 "[ . ]" 1
58 1 13 SER H 1 13 SER HB2 3.500 2.800 5.500 3.821 3.081 4.044 . 0 0 "[ . ]" 1
59 1 13 SER H 1 13 SER HB3 3.500 2.800 3.500 3.211 3.098 3.542 0.042 1 0 "[ . ]" 1
60 1 14 SER HA 1 14 SER HB2 3.500 2.800 3.500 2.485 2.472 2.496 0.328 5 0 "[ . ]" 1
61 1 14 SER HA 1 14 SER HB3 3.500 2.800 3.500 3.043 3.035 3.047 . 0 0 "[ . ]" 1
62 1 14 SER H 1 14 SER HB2 3.500 2.800 3.500 3.006 2.972 3.065 . 0 0 "[ . ]" 1
63 1 14 SER H 1 14 SER HB3 3.500 2.800 3.500 3.602 3.591 3.642 0.142 5 0 "[ . ]" 1
64 1 15 SER HA 1 15 SER HB2 3.500 2.800 3.500 2.576 2.569 2.581 0.231 4 0 "[ . ]" 1
65 1 15 SER HA 1 15 SER HB3 3.500 2.800 3.500 3.035 3.033 3.042 . 0 0 "[ . ]" 1
66 1 15 SER H 1 15 SER HB2 3.500 2.800 3.500 3.239 3.144 3.277 . 0 0 "[ . ]" 1
67 1 15 SER H 1 15 SER HB3 3.500 3.500 4.500 3.855 3.787 3.880 . 0 0 "[ . ]" 1
68 1 16 SER HA 1 16 SER HB2 3.500 2.800 3.500 2.651 2.554 2.683 0.246 6 0 "[ . ]" 1
69 1 16 SER HA 1 16 SER HB3 3.500 2.800 3.500 2.906 2.453 3.040 0.347 4 0 "[ . ]" 1
70 1 16 SER H 1 16 SER HB2 3.500 2.800 3.500 3.486 3.355 3.924 0.424 4 0 "[ . ]" 1
71 1 16 SER H 1 16 SER HB3 3.500 2.800 3.500 3.392 3.363 3.483 . 0 0 "[ . ]" 1
72 1 17 LEU H 1 17 LEU QB 3.500 2.800 4.500 2.775 2.426 3.484 0.374 3 0 "[ . ]" 1
73 1 17 LEU H 1 17 LEU HG 3.500 2.800 3.500 2.763 2.552 3.176 0.248 7 0 "[ . ]" 1
74 1 17 LEU H 1 17 LEU QD 3.500 2.800 5.900 3.214 2.854 3.318 . 0 0 "[ . ]" 1
75 1 17 LEU HA 1 17 LEU HG 2.800 . 3.800 3.280 3.023 3.760 . 0 0 "[ . ]" 1
76 1 17 LEU HA 1 17 LEU QD 3.500 2.800 5.900 2.604 2.146 3.489 0.654 9 6 "[-** . **+]" 1
77 1 2 VAL H 1 3 HIS H 2.800 . 2.800 2.755 2.434 3.185 0.385 6 0 "[ . ]" 1
78 1 3 HIS H 1 4 THR H 2.800 . 2.800 2.783 2.494 3.028 0.228 1 0 "[ . ]" 1
79 1 4 THR H 1 5 PHE H 2.800 . 2.800 2.872 2.590 3.074 0.274 2 0 "[ . ]" 1
80 1 5 PHE H 1 6 ARG H 2.800 . 2.800 2.642 1.958 2.830 0.030 8 0 "[ . ]" 1
81 1 6 ARG H 1 7 GLY H 2.800 . 2.800 2.702 2.407 3.276 0.476 1 0 "[ . ]" 1
82 1 7 GLY H 1 8 ASP H 2.800 . 2.800 2.587 2.083 2.901 0.101 9 0 "[ . ]" 1
83 1 8 ASP H 1 9 ASN H 2.800 . 2.800 2.879 2.643 3.040 0.240 1 0 "[ . ]" 1
84 1 9 ASN H 1 10 VAL H 3.500 2.800 3.500 2.875 2.789 3.002 0.011 1 0 "[ . ]" 1
85 1 10 VAL H 1 11 HIS H 2.800 . 2.800 2.713 2.702 2.727 . 0 0 "[ . ]" 1
86 1 11 HIS H 1 12 ASN H 3.500 2.800 3.500 2.829 2.813 2.846 . 0 0 "[ . ]" 1
87 1 12 ASN H 1 13 SER H 2.800 . 2.800 2.651 2.619 2.680 . 0 0 "[ . ]" 1
88 1 13 SER H 1 14 SER H 2.800 . 2.800 3.018 2.996 3.041 0.241 6 0 "[ . ]" 1
89 1 14 SER H 1 15 SER H 3.500 2.800 3.500 2.918 2.850 2.956 . 0 0 "[ . ]" 1
90 1 15 SER H 1 16 SER H 3.500 2.800 3.500 3.045 2.952 3.086 . 0 0 "[ . ]" 1
91 1 16 SER H 1 17 LEU H 2.800 . 2.800 2.215 2.088 2.512 . 0 0 "[ . ]" 1
92 1 1 ASN HA 1 2 VAL H 3.500 2.800 3.500 3.157 2.473 3.624 0.327 2 0 "[ . ]" 1
93 1 2 VAL HA 1 3 HIS H 3.500 2.800 3.500 3.570 3.391 3.637 0.137 2 0 "[ . ]" 1
94 1 3 HIS HA 1 4 THR H 3.500 2.800 3.500 3.344 2.822 3.608 0.108 2 0 "[ . ]" 1
95 1 4 THR HA 1 5 PHE H 3.500 2.800 3.500 2.848 2.495 3.480 0.305 5 0 "[ . ]" 1
96 1 5 PHE HA 1 6 ARG H 3.500 2.800 3.500 3.209 2.483 3.570 0.317 9 0 "[ . ]" 1
97 1 6 ARG HA 1 7 GLY H 2.800 . 2.800 2.663 2.186 3.422 0.622 4 1 "[ +. ]" 1
98 1 7 GLY QA 1 8 ASP H 3.500 2.800 4.500 2.810 2.616 3.008 0.184 5 0 "[ . ]" 1
99 1 8 ASP HA 1 9 ASN H 3.500 2.800 3.500 2.829 2.733 2.862 0.067 1 0 "[ . ]" 1
100 1 9 ASN HA 1 10 VAL H 3.500 2.800 3.500 2.659 2.600 2.721 0.200 4 0 "[ . ]" 1
101 1 10 VAL HA 1 11 HIS H 2.800 . 3.800 2.368 2.329 2.407 . 0 0 "[ . ]" 1
102 1 11 HIS HA 1 12 ASN H 3.500 2.800 3.500 2.664 2.640 2.685 0.160 4 0 "[ . ]" 1
103 1 13 SER HA 1 14 SER H 2.800 . 3.800 2.390 2.356 2.425 . 0 0 "[ . ]" 1
104 1 14 SER HA 1 15 SER H 3.500 2.800 3.500 2.904 2.822 2.969 . 0 0 "[ . ]" 1
105 1 15 SER HA 1 16 SER H 3.500 2.800 3.500 3.447 3.328 3.487 . 0 0 "[ . ]" 1
106 1 16 SER HA 1 17 LEU H 3.500 2.800 3.500 3.648 3.637 3.661 0.161 6 0 "[ . ]" 1
107 1 1 ASN QB 1 2 VAL H 3.500 2.800 4.500 3.226 2.111 4.107 0.689 6 2 "[ -.+ ]" 1
108 1 2 VAL HB 1 3 HIS H 2.800 . 2.800 2.736 2.261 3.185 0.385 1 0 "[ . ]" 1
109 1 2 VAL QG 1 3 HIS H 2.800 . 5.200 3.243 2.770 3.558 . 0 0 "[ . ]" 1
110 1 3 HIS HB2 1 4 THR H 5.500 3.500 5.500 4.099 3.841 4.501 . 0 0 "[ . ]" 1
111 1 3 HIS HB3 1 4 THR H 3.500 2.800 3.500 3.254 2.703 4.121 0.621 6 2 "[ .+- ]" 1
112 1 4 THR HB 1 5 PHE H 5.500 3.500 5.500 4.438 3.881 4.710 . 0 0 "[ . ]" 1
113 1 4 THR HG1 1 5 PHE H 5.500 3.500 5.500 3.865 2.488 4.306 1.012 1 1 "[+ . ]" 1
114 1 5 PHE QB 1 6 ARG H 3.500 2.800 4.500 2.981 2.062 4.067 0.738 2 3 "[ +* . - ]" 1
115 1 6 ARG QB 1 7 GLY H 3.500 2.800 4.500 3.735 3.153 3.914 . 0 0 "[ . ]" 1
116 1 6 ARG QG 1 7 GLY H 3.500 3.500 4.500 4.314 4.143 4.460 . 0 0 "[ . ]" 1
117 1 8 ASP QB 1 9 ASN H 5.500 2.800 5.500 4.050 3.997 4.115 . 0 0 "[ . ]" 1
118 1 9 ASN HB2 1 10 VAL H 5.500 3.500 5.500 4.625 4.604 4.644 . 0 0 "[ . ]" 1
119 1 9 ASN HB3 1 10 VAL H 5.500 3.500 5.500 4.438 4.413 4.460 . 0 0 "[ . ]" 1
120 1 10 VAL HB 1 11 HIS H 5.500 3.500 5.500 4.544 4.531 4.560 . 0 0 "[ . ]" 1
121 1 10 VAL QG 1 11 HIS H 3.500 2.800 5.900 3.687 3.660 3.712 . 0 0 "[ . ]" 1
122 1 11 HIS HB2 1 12 ASN H 5.500 3.500 5.500 4.617 4.535 4.711 . 0 0 "[ . ]" 1
123 1 11 HIS HB3 1 12 ASN H 5.500 3.500 5.500 4.485 4.470 4.499 . 0 0 "[ . ]" 1
124 1 12 ASN QB 1 13 SER H 3.500 2.800 4.500 4.091 4.039 4.139 . 0 0 "[ . ]" 1
125 1 13 SER HB2 1 14 SER H 5.500 3.500 5.500 4.429 4.358 4.607 . 0 0 "[ . ]" 1
126 1 13 SER HB3 1 14 SER H 5.500 3.500 5.500 4.680 4.610 4.709 . 0 0 "[ . ]" 1
127 1 14 SER HB2 1 15 SER H 5.500 3.500 5.500 4.781 4.773 4.786 . 0 0 "[ . ]" 1
128 1 14 SER HB3 1 15 SER H 5.500 3.500 5.500 4.467 4.417 4.536 . 0 0 "[ . ]" 1
129 1 15 SER HB2 1 16 SER H 5.500 3.500 5.500 4.342 4.291 4.457 . 0 0 "[ . ]" 1
130 1 15 SER HB3 1 16 SER H 3.500 2.800 3.500 3.530 3.436 3.760 0.260 4 0 "[ . ]" 1
131 1 16 SER HB2 1 17 LEU H 3.500 2.800 3.500 3.537 3.068 3.685 0.185 7 0 "[ . ]" 1
132 1 16 SER HB3 1 17 LEU H 3.500 2.800 3.500 2.831 2.435 3.707 0.365 5 0 "[ . ]" 1
133 1 5 PHE HA 1 6 ARG QG 3.500 3.500 4.500 3.983 3.715 4.477 . 0 0 "[ . ]" 1
134 1 2 VAL QG 1 3 HIS HA 3.500 3.500 5.900 4.023 3.589 4.566 . 0 0 "[ . ]" 1
135 1 1 ASN HA 1 3 HIS H 3.500 3.500 4.500 4.317 3.504 4.730 0.230 2 0 "[ . ]" 1
136 1 2 VAL HA 1 4 THR H 3.500 3.500 4.500 4.317 3.969 4.880 0.380 2 0 "[ . ]" 1
137 1 3 HIS HA 1 5 PHE H 5.500 3.500 5.500 4.434 3.756 5.389 . 0 0 "[ . ]" 1
138 1 4 THR HA 1 6 ARG H 3.500 3.500 4.500 4.669 4.412 4.832 0.332 9 0 "[ . ]" 1
139 1 5 PHE HA 1 7 GLY H 3.500 3.500 4.500 4.774 4.438 4.967 0.467 6 0 "[ . ]" 1
140 1 6 ARG HA 1 8 ASP H 3.500 3.500 4.500 4.436 3.484 4.866 0.366 6 0 "[ . ]" 1
141 1 7 GLY QA 1 9 ASN H 3.500 3.500 4.500 4.055 3.907 4.133 . 0 0 "[ . ]" 1
142 1 8 ASP HA 1 10 VAL H 3.500 3.500 4.500 4.893 4.819 4.958 0.458 2 0 "[ . ]" 1
143 1 9 ASN HA 1 11 HIS H 3.500 3.500 4.500 4.964 4.943 4.975 0.475 2 0 "[ . ]" 1
144 1 10 VAL HA 1 12 ASN H 3.500 3.500 4.500 4.715 4.693 4.738 0.238 9 0 "[ . ]" 1
145 1 11 HIS HA 1 13 SER H 3.500 3.500 4.500 4.849 4.823 4.868 0.368 2 0 "[ . ]" 1
146 1 12 ASN HA 1 14 SER H 5.500 3.500 5.500 5.277 5.228 5.313 . 0 0 "[ . ]" 1
147 1 13 SER HA 1 15 SER H 3.500 3.500 4.500 4.436 4.375 4.540 0.040 5 0 "[ . ]" 1
148 1 14 SER HA 1 16 SER H 5.500 3.500 5.500 4.229 4.215 4.251 . 0 0 "[ . ]" 1
149 1 15 SER HA 1 17 LEU H 5.500 3.500 5.500 5.563 5.447 5.794 0.294 4 0 "[ . ]" 1
150 1 1 ASN HA 1 4 THR H 5.500 3.500 5.500 4.345 3.419 5.859 0.359 7 0 "[ . ]" 1
151 1 2 VAL HA 1 5 PHE H 5.500 3.500 5.500 4.398 3.260 5.591 0.240 1 0 "[ . ]" 1
152 1 3 HIS HA 1 6 ARG H 5.500 3.500 5.500 5.138 3.455 5.625 0.125 3 0 "[ . ]" 1
153 1 4 THR HA 1 7 GLY H 5.500 3.500 5.500 4.465 3.368 5.665 0.165 1 0 "[ . ]" 1
154 1 5 PHE HA 1 8 ASP H 5.500 3.500 5.500 5.099 3.903 5.659 0.159 6 0 "[ . ]" 1
155 1 6 ARG HA 1 9 ASN H 5.500 3.500 5.500 5.526 5.074 5.989 0.489 4 0 "[ . ]" 1
156 1 7 GLY QA 1 10 VAL H 3.500 3.500 4.500 3.853 3.589 3.967 . 0 0 "[ . ]" 1
157 1 8 ASP HA 1 11 HIS H 5.500 3.500 5.500 5.129 4.963 5.260 . 0 0 "[ . ]" 1
158 1 9 ASN HA 1 12 ASN H 5.500 3.500 5.500 5.148 5.080 5.263 . 0 0 "[ . ]" 1
159 1 10 VAL HA 1 13 SER H 3.500 3.500 4.500 4.943 4.899 4.979 0.479 4 0 "[ . ]" 1
160 1 11 HIS HA 1 14 SER H 5.500 3.500 5.500 5.480 5.419 5.505 0.005 6 0 "[ . ]" 1
161 1 12 ASN HA 1 15 SER H 3.500 3.500 4.500 4.706 4.657 4.771 0.271 5 0 "[ . ]" 1
162 1 13 SER HA 1 16 SER H 3.500 3.500 4.500 5.062 5.001 5.086 0.586 7 9 [***-**+**] 1
163 1 14 SER HA 1 17 LEU H 3.500 3.500 4.500 5.027 4.942 5.240 0.740 5 3 "[ *+- ]" 1
164 1 3 HIS HA 1 7 GLY H 5.500 3.500 5.500 5.409 4.517 6.029 0.529 1 1 "[+ . ]" 1
165 1 4 THR HA 1 8 ASP H 3.500 3.500 4.500 4.358 4.031 5.049 0.549 7 1 "[ . + ]" 1
166 1 8 ASP HA 1 12 ASN H 3.500 3.500 4.500 4.549 4.466 4.622 0.122 1 0 "[ . ]" 1
167 1 9 ASN HA 1 13 SER H 3.500 3.500 4.500 4.536 4.506 4.572 0.072 7 0 "[ . ]" 1
168 1 10 VAL HA 1 14 SER H 3.500 3.500 4.500 4.582 4.563 4.604 0.104 1 0 "[ . ]" 1
169 1 11 HIS HA 1 15 SER H 3.500 3.500 4.500 4.695 4.653 4.737 0.237 4 0 "[ . ]" 1
170 1 2 VAL HB 1 5 PHE HA 5.500 3.500 6.500 6.779 6.491 6.978 0.478 4 0 "[ . ]" 1
171 1 5 PHE QB 1 8 ASP HA 5.500 3.500 6.500 4.802 4.105 6.092 . 0 0 "[ . ]" 1
172 1 8 ASP QB 1 11 HIS HA 5.500 3.500 6.500 3.148 2.888 4.391 0.612 5 5 "[ -* + ** ]" 1
173 1 10 VAL HB 1 13 SER HA 5.500 3.500 6.500 5.160 5.044 5.282 . 0 0 "[ . ]" 1
174 1 12 ASN QB 1 15 SER HA 5.500 3.500 6.500 2.785 2.713 2.890 0.787 4 9 [***+*-***] 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 2
_Distance_constraint_stats_list.Viol_count 9
_Distance_constraint_stats_list.Viol_total 27.927
_Distance_constraint_stats_list.Viol_max 0.414
_Distance_constraint_stats_list.Viol_rms 0.1817
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1724
_Distance_constraint_stats_list.Viol_average_violations_only 0.3448
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 10 VAL 0.000 0.000 . 0 "[ . ]"
1 13 SER 3.103 0.414 5 0 "[ . ]"
1 14 SER 0.000 0.000 . 0 "[ . ]"
1 17 LEU 3.103 0.414 5 0 "[ . ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 10 VAL O 1 14 SER H . . 2.500 2.067 2.013 2.143 . 0 0 "[ . ]" 2
2 1 13 SER O 1 17 LEU H . . 2.500 2.845 2.811 2.914 0.414 5 0 "[ . ]" 2
stop_
save_
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