NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
620614 |
5ug5   |
30226 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5ug5
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 224
_Distance_constraint_stats_list.Viol_count 661
_Distance_constraint_stats_list.Viol_total 3067.956
_Distance_constraint_stats_list.Viol_max 0.957
_Distance_constraint_stats_list.Viol_rms 0.1220
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0342
_Distance_constraint_stats_list.Viol_average_violations_only 0.2321
_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 ILE 0.519 0.142 13 0 "[ . 1 . 2]"
1 2 ARG 2.128 0.142 13 0 "[ . 1 . 2]"
1 3 ASP 9.414 0.609 8 2 "[ . + 1 - . 2]"
1 4 GLU 20.156 0.649 12 3 "[ . * 1 +- . 2]"
1 5 CYS 3.044 0.363 15 0 "[ . 1 . 2]"
1 6 CYS 2.565 0.388 5 0 "[ . 1 . 2]"
1 7 SER 2.982 0.234 18 0 "[ . 1 . 2]"
1 8 ASN 6.453 0.234 18 0 "[ . 1 . 2]"
1 9 PRO 17.178 0.957 5 8 "[ **-+ ** * .* 2]"
1 10 ALA 1.999 0.524 18 1 "[ . 1 . + 2]"
1 11 CYS 16.746 0.539 5 1 "[ + 1 . 2]"
1 12 ARG 25.494 0.539 5 1 "[ + 1 . 2]"
1 13 TYR 7.499 0.524 18 1 "[ . 1 . + 2]"
1 14 ASN 9.465 0.417 18 0 "[ . 1 . 2]"
1 15 ASN 30.450 0.936 9 20 [-*******+***********]
1 16 HYP 48.842 0.951 5 20 [****+********-******]
1 17 HIS 10.264 0.380 8 0 "[ . 1 . 2]"
1 18 VAL 14.948 0.828 12 6 "[- *.** 1 +* . 2]"
1 19 CYS 3.684 0.241 15 0 "[ . 1 . 2]"
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 ARG H 1 2 ARG HA 2.663 . 2.825 2.873 2.248 2.935 0.110 4 0 "[ . 1 . 2]" 1
2 1 3 ASP H 1 3 ASP HA 2.571 . 3.397 2.887 2.712 2.924 . 0 0 "[ . 1 . 2]" 1
3 1 2 ARG HA 1 3 ASP H 2.101 . 2.653 2.315 2.183 2.666 0.013 20 0 "[ . 1 . 2]" 1
4 1 4 GLU H 1 4 GLU HA 2.687 . 3.466 2.919 2.773 2.945 . 0 0 "[ . 1 . 2]" 1
5 1 5 CYS H 1 5 CYS HA 2.650 . 3.348 2.772 2.723 2.892 . 0 0 "[ . 1 . 2]" 1
6 1 6 CYS H 1 6 CYS HA 2.654 . 3.535 2.870 2.839 2.924 . 0 0 "[ . 1 . 2]" 1
7 1 7 SER H 1 7 SER HA 2.547 . 3.160 2.885 2.845 2.940 . 0 0 "[ . 1 . 2]" 1
8 1 7 SER HA 1 8 ASN H 2.810 . 3.797 3.470 3.432 3.511 . 0 0 "[ . 1 . 2]" 1
9 1 8 ASN H 1 8 ASN HA 2.614 . 3.468 2.862 2.792 2.894 . 0 0 "[ . 1 . 2]" 1
10 1 10 ALA H 1 10 ALA HA 2.502 . 3.285 2.839 2.793 2.884 . 0 0 "[ . 1 . 2]" 1
11 1 11 CYS H 1 11 CYS HA 2.321 . 2.994 2.941 2.934 2.946 . 0 0 "[ . 1 . 2]" 1
12 1 12 ARG H 1 12 ARG HA 2.693 . 3.511 2.658 2.603 2.692 . 0 0 "[ . 1 . 2]" 1
13 1 13 TYR H 1 13 TYR HA 2.398 . 3.117 2.728 2.687 2.787 . 0 0 "[ . 1 . 2]" 1
14 1 14 ASN H 1 14 ASN HA 2.585 . 3.297 2.959 2.946 2.967 . 0 0 "[ . 1 . 2]" 1
15 1 15 ASN H 1 15 ASN HA 2.944 . 4.027 2.922 2.905 2.933 . 0 0 "[ . 1 . 2]" 1
16 1 17 HIS H 1 17 HIS HA 2.492 . 3.268 2.932 2.844 2.952 . 0 0 "[ . 1 . 2]" 1
17 1 18 VAL H 1 18 VAL HA 2.940 . 3.698 2.865 2.803 2.917 . 0 0 "[ . 1 . 2]" 1
18 1 19 CYS H 1 19 CYS HA 2.843 . 3.853 2.904 2.803 2.943 . 0 0 "[ . 1 . 2]" 1
19 1 1 ILE HB 1 2 ARG H 2.840 . 3.848 2.964 1.873 3.990 0.142 13 0 "[ . 1 . 2]" 1
20 1 2 ARG H 1 2 ARG QB 2.441 . 3.186 2.590 2.296 2.936 . 0 0 "[ . 1 . 2]" 1
21 1 2 ARG HA 1 2 ARG QB 2.416 . 3.146 2.391 2.284 2.475 . 0 0 "[ . 1 . 2]" 1
22 1 6 CYS HA 1 12 ARG HG3 2.840 . 3.848 3.335 2.199 4.236 0.388 5 0 "[ . 1 . 2]" 1
23 1 1 ILE HA 1 2 ARG H 2.159 . 2.741 2.338 2.172 2.667 . 0 0 "[ . 1 . 2]" 1
24 1 3 ASP H 1 3 ASP HB2 2.545 . 3.354 2.699 2.338 2.921 . 0 0 "[ . 1 . 2]" 1
25 1 3 ASP H 1 3 ASP HB3 2.533 . 3.335 2.652 2.446 3.565 0.230 9 0 "[ . 1 . 2]" 1
26 1 3 ASP HA 1 3 ASP HB2 2.288 . 2.942 2.544 2.439 3.019 0.077 18 0 "[ . 1 . 2]" 1
27 1 3 ASP HA 1 3 ASP HB3 2.416 . 3.146 2.964 2.388 3.029 . 0 0 "[ . 1 . 2]" 1
28 1 4 GLU H 1 4 GLU HG2 2.758 . 3.709 3.498 2.003 4.358 0.649 12 1 "[ . 1 + . 2]" 1
29 1 4 GLU H 1 4 GLU HB2 2.652 . 3.531 2.510 2.321 3.647 0.116 3 0 "[ . 1 . 2]" 1
30 1 4 GLU H 1 4 GLU HB3 2.545 . 3.354 3.582 3.128 3.654 0.300 14 0 "[ . 1 . 2]" 1
31 1 5 CYS H 1 5 CYS HB2 2.275 . 2.922 2.214 1.971 2.736 . 0 0 "[ . 1 . 2]" 1
32 1 5 CYS H 1 5 CYS HB3 . . 2.985 2.908 2.419 3.348 0.363 15 0 "[ . 1 . 2]" 1
33 1 4 GLU HA 1 4 GLU HG2 2.753 . 3.700 2.895 2.453 3.693 . 0 0 "[ . 1 . 2]" 1
34 1 4 GLU HA 1 4 GLU HB2 2.254 . 2.889 2.983 2.491 3.021 0.132 17 0 "[ . 1 . 2]" 1
35 1 4 GLU HA 1 4 GLU HB3 2.590 . 3.428 2.506 2.370 2.688 . 0 0 "[ . 1 . 2]" 1
36 1 4 GLU HB2 1 4 GLU HG2 2.640 . 3.277 2.717 2.423 3.006 . 0 0 "[ . 1 . 2]" 1
37 1 4 GLU HB3 1 4 GLU HG2 2.593 . 3.247 2.658 2.286 3.007 . 0 0 "[ . 1 . 2]" 1
38 1 5 CYS HA 1 5 CYS HB2 2.386 . 3.098 2.653 2.434 2.926 . 0 0 "[ . 1 . 2]" 1
39 1 5 CYS HA 1 5 CYS HB3 2.539 . 3.345 2.938 2.707 3.027 . 0 0 "[ . 1 . 2]" 1
40 1 6 CYS H 1 6 CYS HB2 2.393 . 3.109 2.549 2.408 2.651 . 0 0 "[ . 1 . 2]" 1
41 1 6 CYS H 1 6 CYS HB3 2.351 . 3.042 2.597 2.487 2.803 . 0 0 "[ . 1 . 2]" 1
42 1 6 CYS HA 1 6 CYS HB2 2.383 . 3.093 2.512 2.458 2.613 . 0 0 "[ . 1 . 2]" 1
43 1 6 CYS HA 1 6 CYS HB3 2.523 . 3.319 3.023 2.999 3.040 . 0 0 "[ . 1 . 2]" 1
44 1 7 SER H 1 7 SER QB 2.559 . 3.377 2.484 2.153 2.794 . 0 0 "[ . 1 . 2]" 1
45 1 7 SER HA 1 7 SER QB 2.266 . 2.908 2.339 2.192 2.511 . 0 0 "[ . 1 . 2]" 1
46 1 8 ASN H 1 8 ASN QB 2.400 . 3.064 2.239 2.070 2.310 . 0 0 "[ . 1 . 2]" 1
47 1 10 ALA H 1 10 ALA MB 2.213 . 2.825 2.248 2.227 2.279 . 0 0 "[ . 1 . 2]" 1
48 1 10 ALA HA 1 10 ALA MB 2.218 . 2.745 2.124 2.120 2.128 . 0 0 "[ . 1 . 2]" 1
49 1 12 ARG H 1 12 ARG HB3 2.490 . 3.265 3.348 3.231 3.421 0.156 20 0 "[ . 1 . 2]" 1
50 1 12 ARG H 1 12 ARG HB2 2.578 . 3.408 2.037 1.912 2.205 . 0 0 "[ . 1 . 2]" 1
51 1 12 ARG H 1 12 ARG HG3 2.874 . 3.906 2.947 2.371 4.048 0.142 8 0 "[ . 1 . 2]" 1
52 1 12 ARG H 1 12 ARG HG2 2.866 . 3.893 3.966 3.737 4.052 0.159 5 0 "[ . 1 . 2]" 1
53 1 12 ARG HA 1 12 ARG HE 3.622 . 5.262 4.188 1.912 4.781 0.070 8 0 "[ . 1 . 2]" 1
54 1 12 ARG QD 1 12 ARG HE 2.365 . 3.047 2.428 2.205 2.493 . 0 0 "[ . 1 . 2]" 1
55 1 12 ARG H 1 12 ARG QD 3.086 . 4.262 3.009 2.148 3.198 . 0 0 "[ . 1 . 2]" 1
56 1 12 ARG HB3 1 12 ARG HE 3.006 . 4.136 2.783 2.200 4.404 0.268 13 0 "[ . 1 . 2]" 1
57 1 12 ARG HB2 1 12 ARG HE 3.141 . 4.374 2.883 2.380 4.383 0.009 19 0 "[ . 1 . 2]" 1
58 1 12 ARG HE 1 12 ARG HG3 3.002 . 4.128 3.455 2.615 3.677 . 0 0 "[ . 1 . 2]" 1
59 1 12 ARG HE 1 12 ARG HG2 3.003 . 4.130 2.905 2.350 3.993 . 0 0 "[ . 1 . 2]" 1
60 1 12 ARG HA 1 12 ARG QD 3.142 . 4.179 3.725 2.686 3.994 . 0 0 "[ . 1 . 2]" 1
61 1 12 ARG HA 1 12 ARG HB3 2.502 . 3.284 2.677 2.590 2.788 . 0 0 "[ . 1 . 2]" 1
62 1 12 ARG HA 1 12 ARG HB2 2.557 . 3.374 2.913 2.837 2.944 . 0 0 "[ . 1 . 2]" 1
63 1 12 ARG HA 1 12 ARG HG3 2.714 . 3.635 2.327 2.216 2.668 . 0 0 "[ . 1 . 2]" 1
64 1 12 ARG HA 1 12 ARG HG2 2.795 . 3.772 2.900 2.702 3.613 . 0 0 "[ . 1 . 2]" 1
65 1 12 ARG HB3 1 12 ARG QD 2.710 . 3.606 3.173 2.529 3.450 . 0 0 "[ . 1 . 2]" 1
66 1 12 ARG HB2 1 12 ARG QD 2.648 . 3.524 2.330 2.185 2.522 . 0 0 "[ . 1 . 2]" 1
67 1 12 ARG QD 1 12 ARG HG3 2.384 . 3.094 2.205 2.160 2.443 . 0 0 "[ . 1 . 2]" 1
68 1 12 ARG QD 1 12 ARG HG2 2.474 . 3.239 2.310 2.137 2.453 . 0 0 "[ . 1 . 2]" 1
69 1 12 ARG HB3 1 12 ARG HG3 2.678 . 3.574 2.870 2.348 2.976 . 0 0 "[ . 1 . 2]" 1
70 1 12 ARG HB3 1 12 ARG HG2 2.839 . 3.836 2.302 2.256 2.519 . 0 0 "[ . 1 . 2]" 1
71 1 12 ARG HB2 1 12 ARG HG3 2.574 . 3.402 2.693 2.594 2.989 . 0 0 "[ . 1 . 2]" 1
72 1 12 ARG HB2 1 12 ARG HG2 2.660 . 3.545 2.865 2.338 2.978 . 0 0 "[ . 1 . 2]" 1
73 1 2 ARG QB 1 7 SER QB 3.913 . 5.827 5.130 4.645 5.390 . 0 0 "[ . 1 . 2]" 1
74 1 14 ASN H 1 14 ASN HB2 2.776 . 3.739 3.003 2.543 3.789 0.050 15 0 "[ . 1 . 2]" 1
75 1 14 ASN H 1 14 ASN HB3 2.540 . 3.346 3.071 2.558 3.763 0.417 18 0 "[ . 1 . 2]" 1
76 1 14 ASN HA 1 14 ASN HB2 2.172 . 2.762 2.660 2.441 3.031 0.269 7 0 "[ . 1 . 2]" 1
77 1 14 ASN HA 1 14 ASN HB3 2.577 . 3.407 2.753 2.434 3.038 . 0 0 "[ . 1 . 2]" 1
78 1 15 ASN H 1 15 ASN QB . . 3.088 2.488 2.422 2.553 . 0 0 "[ . 1 . 2]" 1
79 1 14 ASN HB3 1 14 ASN HD21 3.046 . 3.739 2.977 2.190 3.520 . 0 0 "[ . 1 . 2]" 1
80 1 15 ASN HA 1 15 ASN QB 2.336 . 3.018 2.412 2.183 2.486 . 0 0 "[ . 1 . 2]" 1
81 1 11 CYS H 1 11 CYS HB3 2.484 . 3.255 2.549 2.367 2.802 . 0 0 "[ . 1 . 2]" 1
82 1 11 CYS H 1 11 CYS HB2 2.395 . 3.112 2.876 2.616 3.093 . 0 0 "[ . 1 . 2]" 1
83 1 11 CYS HA 1 11 CYS HB3 2.778 . 3.743 3.034 2.999 3.046 . 0 0 "[ . 1 . 2]" 1
84 1 11 CYS HA 1 11 CYS HB2 2.455 . 3.208 2.509 2.391 2.651 . 0 0 "[ . 1 . 2]" 1
85 1 13 TYR H 1 13 TYR HB3 2.123 . 2.686 2.608 2.306 2.794 0.108 1 0 "[ . 1 . 2]" 1
86 1 13 TYR HA 1 13 TYR HB3 2.291 . 2.894 3.003 2.995 3.010 0.116 9 0 "[ . 1 . 2]" 1
87 1 17 HIS H 1 17 HIS HB2 2.887 . 3.929 3.051 2.424 3.897 . 0 0 "[ . 1 . 2]" 1
88 1 17 HIS H 1 17 HIS HB3 2.609 . 3.460 3.142 2.592 3.791 0.331 11 0 "[ . 1 . 2]" 1
89 1 17 HIS HA 1 17 HIS HB2 2.771 . 3.465 2.655 2.388 3.024 . 0 0 "[ . 1 . 2]" 1
90 1 17 HIS HA 1 17 HIS HB3 2.860 . 3.746 2.775 2.460 3.033 . 0 0 "[ . 1 . 2]" 1
91 1 18 VAL H 1 18 VAL HB 2.644 . 3.518 2.177 2.073 2.335 . 0 0 "[ . 1 . 2]" 1
92 1 18 VAL H 1 18 VAL MG1 2.452 . 3.203 3.246 2.160 3.623 0.420 19 0 "[ . 1 . 2]" 1
93 1 18 VAL HA 1 18 VAL HB 2.254 . 2.889 2.866 2.539 2.988 0.099 20 0 "[ . 1 . 2]" 1
94 1 18 VAL HA 1 18 VAL MG1 2.289 . 2.944 2.840 2.552 3.166 0.222 18 0 "[ . 1 . 2]" 1
95 1 18 VAL HB 1 18 VAL MG1 2.193 . 2.794 2.114 2.105 2.122 . 0 0 "[ . 1 . 2]" 1
96 1 18 VAL H 1 18 VAL MG2 2.978 . 3.275 3.106 2.599 3.672 0.397 3 0 "[ . 1 . 2]" 1
97 1 18 VAL HA 1 18 VAL MG2 2.289 . 2.944 2.192 2.107 2.314 . 0 0 "[ . 1 . 2]" 1
98 1 18 VAL HB 1 18 VAL MG2 2.178 . 2.771 2.114 2.105 2.124 . 0 0 "[ . 1 . 2]" 1
99 1 19 CYS H 1 19 CYS HB2 3.004 . 4.132 3.102 2.491 3.866 . 0 0 "[ . 1 . 2]" 1
100 1 19 CYS H 1 19 CYS HB3 2.676 . 3.571 3.162 2.466 3.812 0.241 15 0 "[ . 1 . 2]" 1
101 1 16 HYP HA 1 16 HYP HB2 2.208 . 2.818 2.253 2.244 2.268 . 0 0 "[ . 1 . 2]" 1
102 1 16 HYP HA 1 16 HYP HB3 2.531 . 3.332 2.843 2.818 2.851 . 0 0 "[ . 1 . 2]" 1
103 1 16 HYP HD22 1 16 HYP HG 2.432 . 3.171 2.377 2.358 2.397 . 0 0 "[ . 1 . 2]" 1
104 1 16 HYP HD1 1 16 HYP HG 2.662 . 3.548 2.825 2.811 2.840 . 0 0 "[ . 1 . 2]" 1
105 1 16 HYP HB2 1 16 HYP HG 2.743 . 3.683 2.728 2.713 2.754 . 0 0 "[ . 1 . 2]" 1
106 1 16 HYP HB3 1 16 HYP HG 2.473 . 3.237 2.313 2.299 2.326 . 0 0 "[ . 1 . 2]" 1
107 1 16 HYP HD1 1 16 HYP HD22 1.931 . 2.397 3.311 3.290 3.348 0.951 5 20 [****+*-*************] 1
108 1 16 HYP HB2 1 16 HYP HD22 3.295 . 4.441 3.785 3.758 3.806 . 0 0 "[ . 1 . 2]" 1
109 1 16 HYP HB3 1 16 HYP HD22 3.018 . 4.157 2.962 2.912 3.048 . 0 0 "[ . 1 . 2]" 1
110 1 16 HYP HB2 1 16 HYP HD1 3.379 . 4.734 2.882 2.758 2.941 . 0 0 "[ . 1 . 2]" 1
111 1 16 HYP HB3 1 16 HYP HD1 3.433 . 4.906 3.779 3.731 3.811 . 0 0 "[ . 1 . 2]" 1
112 1 12 ARG HB3 1 16 HYP HD1 3.294 . 4.650 4.726 4.689 4.832 0.182 8 0 "[ . 1 . 2]" 1
113 1 16 HYP HB2 1 16 HYP HB3 2.003 . 2.505 1.766 1.764 1.768 . 0 0 "[ . 1 . 2]" 1
114 1 9 PRO HA 1 9 PRO HD3 2.960 . 4.055 3.573 3.324 3.752 . 0 0 "[ . 1 . 2]" 1
115 1 9 PRO HA 1 9 PRO HG2 3.367 . 4.248 3.850 3.796 3.901 . 0 0 "[ . 1 . 2]" 1
116 1 9 PRO HA 1 9 PRO HB2 2.468 . 3.189 2.882 2.722 2.984 . 0 0 "[ . 1 . 2]" 1
117 1 9 PRO HA 1 12 ARG HB3 3.123 . 4.291 3.258 2.960 3.575 . 0 0 "[ . 1 . 2]" 1
118 1 9 PRO HD2 1 9 PRO HG2 2.744 . 3.601 2.328 2.321 2.336 . 0 0 "[ . 1 . 2]" 1
119 1 9 PRO HB2 1 9 PRO HD2 2.523 . 3.112 3.260 2.705 4.069 0.957 5 8 "[ **-+ ** * .* 2]" 1
120 1 9 PRO HD3 1 9 PRO HG2 2.608 . 3.443 2.787 2.629 3.013 . 0 0 "[ . 1 . 2]" 1
121 1 9 PRO HB2 1 9 PRO HD3 2.571 . 3.322 3.742 3.709 3.785 0.463 7 0 "[ . 1 . 2]" 1
122 1 3 ASP HA 1 4 GLU H 2.168 . 2.688 3.064 2.185 3.297 0.609 8 2 "[ . + 1 - . 2]" 1
123 1 4 GLU HA 1 5 CYS H 2.606 . 3.455 2.937 2.772 3.482 0.027 18 0 "[ . 1 . 2]" 1
124 1 5 CYS HA 1 6 CYS H 3.170 . 3.912 3.496 3.401 3.542 . 0 0 "[ . 1 . 2]" 1
125 1 14 ASN HA 1 15 ASN H 2.730 . 3.358 3.120 2.999 3.243 . 0 0 "[ . 1 . 2]" 1
126 1 17 HIS HA 1 18 VAL H 2.716 . 3.505 3.025 2.731 3.283 . 0 0 "[ . 1 . 2]" 1
127 1 11 CYS H 1 12 ARG HB2 2.695 . 3.603 3.153 3.093 3.280 . 0 0 "[ . 1 . 2]" 1
128 1 9 PRO HB2 1 10 ALA H 2.614 . 3.468 2.785 2.597 3.042 . 0 0 "[ . 1 . 2]" 1
129 1 1 ILE HA 1 1 ILE HB 2.702 . 3.615 2.554 2.418 3.024 . 0 0 "[ . 1 . 2]" 1
130 1 1 ILE HA 1 1 ILE HG12 3.644 . 5.304 3.649 2.621 4.232 . 0 0 "[ . 1 . 2]" 1
131 1 1 ILE HA 1 1 ILE HG13 3.722 . 5.454 3.472 2.476 4.258 . 0 0 "[ . 1 . 2]" 1
132 1 1 ILE HA 1 1 ILE MG 2.873 . 3.865 2.502 2.227 3.216 . 0 0 "[ . 1 . 2]" 1
133 1 1 ILE HA 1 1 ILE MD 3.886 . 4.275 3.644 2.031 4.192 . 0 0 "[ . 1 . 2]" 1
134 1 1 ILE HB 1 1 ILE MG 2.939 . 3.881 2.124 2.118 2.128 . 0 0 "[ . 1 . 2]" 1
135 1 1 ILE HB 1 1 ILE MD 3.416 . 4.875 2.517 2.278 3.235 . 0 0 "[ . 1 . 2]" 1
136 1 1 ILE HG13 1 1 ILE MG 3.270 . 4.607 2.905 2.342 3.208 . 0 0 "[ . 1 . 2]" 1
137 1 16 HYP HB3 1 17 HIS H 3.189 . 4.460 3.469 3.354 3.593 . 0 0 "[ . 1 . 2]" 1
138 1 16 HYP HB2 1 17 HIS H 3.145 . 4.382 4.329 4.287 4.372 . 0 0 "[ . 1 . 2]" 1
139 1 4 GLU HB2 1 5 CYS H 2.969 . 4.071 3.914 2.764 4.290 0.219 3 0 "[ . 1 . 2]" 1
140 1 4 GLU HB3 1 5 CYS H 3.089 . 4.282 4.290 3.943 4.445 0.163 3 0 "[ . 1 . 2]" 1
141 1 18 VAL HB 1 19 CYS H 3.014 . 4.150 3.241 2.670 4.149 . 0 0 "[ . 1 . 2]" 1
142 1 9 PRO HG2 1 10 ALA H 3.009 . 4.141 3.272 1.853 4.220 0.101 3 0 "[ . 1 . 2]" 1
143 1 11 CYS H 1 12 ARG HG3 3.274 . 4.614 4.219 3.951 4.743 0.129 5 0 "[ . 1 . 2]" 1
144 1 3 ASP HB2 1 4 GLU H 3.134 . 4.342 4.055 3.320 4.295 . 0 0 "[ . 1 . 2]" 1
145 1 3 ASP HB3 1 4 GLU H 2.838 . 3.845 3.329 2.025 4.142 0.297 9 0 "[ . 1 . 2]" 1
146 1 9 PRO HB3 1 10 ALA H 3.310 . 4.680 3.941 3.752 4.082 . 0 0 "[ . 1 . 2]" 1
147 1 10 ALA MB 1 11 CYS H 2.510 . 3.298 3.137 3.033 3.302 0.004 3 0 "[ . 1 . 2]" 1
148 1 2 ARG QB 1 3 ASP H 2.782 . 3.749 2.814 1.785 3.605 0.030 18 0 "[ . 1 . 2]" 1
149 1 5 CYS HB3 1 6 CYS H 2.574 . 3.402 3.035 2.682 3.435 0.033 15 0 "[ . 1 . 2]" 1
150 1 14 ASN H 1 15 ASN QB 2.323 . 2.997 3.245 3.099 3.324 0.327 1 0 "[ . 1 . 2]" 1
151 1 18 VAL MG1 1 19 CYS H 2.973 . 4.078 2.946 2.535 3.368 . 0 0 "[ . 1 . 2]" 1
152 1 13 TYR HB3 1 14 ASN H 2.619 . 3.476 2.758 2.422 2.926 . 0 0 "[ . 1 . 2]" 1
153 1 11 CYS HB2 1 12 ARG H 2.997 . 4.120 3.476 3.285 3.655 . 0 0 "[ . 1 . 2]" 1
154 1 16 HYP HD22 1 17 HIS H 3.212 . 4.501 2.080 1.961 2.157 . 0 0 "[ . 1 . 2]" 1
155 1 11 CYS HB3 1 12 ARG H 2.762 . 3.716 2.186 1.877 2.392 . 0 0 "[ . 1 . 2]" 1
156 1 11 CYS HA 1 12 ARG H 2.726 . 3.655 3.426 3.385 3.452 . 0 0 "[ . 1 . 2]" 1
157 1 16 HYP HG 1 17 HIS H 2.915 . 3.978 4.102 4.036 4.145 0.167 11 0 "[ . 1 . 2]" 1
158 1 16 HYP HA 1 17 HIS H 2.420 . 2.985 3.300 3.242 3.365 0.380 8 0 "[ . 1 . 2]" 1
159 1 18 VAL HA 1 19 CYS H 2.492 . 3.268 3.410 3.299 3.470 0.202 10 0 "[ . 1 . 2]" 1
160 1 6 CYS HA 1 7 SER H 2.989 . 3.908 3.477 3.441 3.513 . 0 0 "[ . 1 . 2]" 1
161 1 13 TYR HA 1 14 ASN H 2.707 . 3.513 3.529 3.482 3.575 0.062 13 0 "[ . 1 . 2]" 1
162 1 4 GLU HA 1 6 CYS H 3.423 . 4.737 3.637 3.328 4.010 . 0 0 "[ . 1 . 2]" 1
163 1 15 ASN H 1 16 HYP HD1 3.037 . 4.190 2.137 2.037 2.245 . 0 0 "[ . 1 . 2]" 1
164 1 9 PRO HA 1 12 ARG HB2 2.903 . 3.956 2.236 2.027 2.458 . 0 0 "[ . 1 . 2]" 1
165 1 9 PRO HA 1 12 ARG HG3 3.633 . 5.283 4.493 4.281 4.893 . 0 0 "[ . 1 . 2]" 1
166 1 9 PRO HA 1 12 ARG HG2 3.389 . 4.824 4.348 2.888 4.747 . 0 0 "[ . 1 . 2]" 1
167 1 12 ARG HA 1 15 ASN QB 3.043 . 4.200 2.521 2.122 3.339 . 0 0 "[ . 1 . 2]" 1
168 1 15 ASN QB 1 16 HYP HD22 2.855 . 3.850 4.729 4.694 4.786 0.936 9 20 [********+****-******] 1
169 1 15 ASN QB 1 16 HYP HD1 3.065 . 4.148 4.141 4.076 4.200 0.052 17 0 "[ . 1 . 2]" 1
170 1 15 ASN QB 1 18 VAL HB 2.820 . 3.814 2.078 1.865 2.274 0.005 2 0 "[ . 1 . 2]" 1
171 1 4 GLU H 1 5 CYS H 2.638 . 3.358 2.547 2.235 2.907 . 0 0 "[ . 1 . 2]" 1
172 1 5 CYS H 1 6 CYS H 2.594 . 3.414 2.759 2.341 2.902 . 0 0 "[ . 1 . 2]" 1
173 1 17 HIS H 1 18 VAL H 2.702 . 3.600 2.243 2.053 2.421 . 0 0 "[ . 1 . 2]" 1
174 1 18 VAL H 1 19 CYS H 2.629 . 3.493 2.292 1.956 2.640 . 0 0 "[ . 1 . 2]" 1
175 1 6 CYS H 1 7 SER H 2.581 . 3.353 2.428 2.232 2.571 . 0 0 "[ . 1 . 2]" 1
176 1 6 CYS H 1 8 ASN H 2.698 . 3.608 3.676 3.553 3.739 0.131 9 0 "[ . 1 . 2]" 1
177 1 14 ASN H 1 15 ASN H 2.506 . 3.228 2.053 1.872 2.230 . 0 0 "[ . 1 . 2]" 1
178 1 10 ALA H 1 12 ARG H 3.168 . 4.423 4.218 3.982 4.451 0.028 10 0 "[ . 1 . 2]" 1
179 1 10 ALA H 1 11 CYS H 2.303 . 2.875 2.679 2.513 2.833 . 0 0 "[ . 1 . 2]" 1
180 1 8 ASN H 1 12 ARG H 3.201 . 4.482 4.585 4.515 4.646 0.164 16 0 "[ . 1 . 2]" 1
181 1 3 ASP H 1 4 GLU H 2.949 . 4.036 2.411 2.033 4.458 0.422 18 0 "[ . 1 . 2]" 1
182 1 11 CYS HB3 1 12 ARG QD 2.994 . 4.115 3.963 3.087 4.198 0.083 19 0 "[ . 1 . 2]" 1
183 1 10 ALA HA 1 13 TYR HB3 2.779 . 3.516 3.432 2.813 4.040 0.524 18 1 "[ . 1 . + 2]" 1
184 1 9 PRO HA 1 12 ARG QD 3.291 . 4.137 2.949 2.249 4.028 . 0 0 "[ . 1 . 2]" 1
185 1 15 ASN HA 1 16 HYP HD22 2.565 . 3.387 3.029 2.929 3.128 . 0 0 "[ . 1 . 2]" 1
186 1 15 ASN HA 1 16 HYP HD1 2.647 . 3.523 3.649 3.599 3.717 0.194 20 0 "[ . 1 . 2]" 1
187 1 2 ARG HD2 1 2 ARG HE 2.778 . 3.743 2.714 2.295 2.946 . 0 0 "[ . 1 . 2]" 1
188 1 2 ARG QB 1 2 ARG HE 3.276 . 4.618 3.231 1.919 4.138 0.019 18 0 "[ . 1 . 2]" 1
189 1 9 PRO HA 1 9 PRO HB3 2.360 . 3.022 2.306 2.268 2.330 . 0 0 "[ . 1 . 2]" 1
190 1 9 PRO HB3 1 9 PRO HD3 3.216 . 4.509 3.512 2.683 4.065 . 0 0 "[ . 1 . 2]" 1
191 1 11 CYS H 1 12 ARG H 2.209 . 2.819 1.894 1.766 2.104 . 0 0 "[ . 1 . 2]" 1
192 1 9 PRO HA 1 12 ARG H 3.304 . 4.669 3.749 3.592 4.071 . 0 0 "[ . 1 . 2]" 1
193 1 11 CYS HA 1 15 ASN HD21 2.980 . 4.090 3.708 3.251 4.327 0.237 9 0 "[ . 1 . 2]" 1
194 1 9 PRO HA 1 10 ALA H 3.210 . 4.498 3.509 3.476 3.538 . 0 0 "[ . 1 . 2]" 1
195 1 11 CYS H 1 12 ARG HA 2.932 . 4.007 4.454 4.391 4.546 0.539 5 1 "[ + 1 . 2]" 1
196 1 13 TYR HA 1 13 TYR QD 2.572 . 3.197 2.587 2.408 2.966 . 0 0 "[ . 1 . 2]" 1
197 1 3 ASP HA 1 5 CYS H 2.998 . 4.122 3.383 3.121 4.173 0.051 18 0 "[ . 1 . 2]" 1
198 1 13 TYR HB3 1 13 TYR QD 2.063 . 2.595 2.251 2.206 2.359 . 0 0 "[ . 1 . 2]" 1
199 1 12 ARG HB3 1 13 TYR H . . 3.810 3.350 2.788 3.645 . 0 0 "[ . 1 . 2]" 1
200 1 11 CYS H 1 12 ARG HB3 3.126 . 4.348 4.694 4.599 4.734 0.386 13 0 "[ . 1 . 2]" 1
201 1 15 ASN QB 1 18 VAL MG1 2.465 . 3.225 2.647 1.985 3.076 . 0 0 "[ . 1 . 2]" 1
202 1 1 ILE HA 1 2 ARG QB 3.543 . 5.112 4.288 3.840 4.654 . 0 0 "[ . 1 . 2]" 1
203 1 9 PRO HB3 1 9 PRO HG2 2.368 . 3.069 2.745 2.594 2.966 . 0 0 "[ . 1 . 2]" 1
204 1 8 ASN HA 1 9 PRO HD2 2.097 . 2.646 2.247 1.859 2.573 . 0 0 "[ . 1 . 2]" 1
205 1 8 ASN HA 1 9 PRO HD3 2.120 . 2.682 2.232 1.879 2.662 . 0 0 "[ . 1 . 2]" 1
206 1 15 ASN QB 1 18 VAL MG2 2.914 . 3.975 2.158 1.867 2.793 . 0 0 "[ . 1 . 2]" 1
207 1 7 SER QB 1 8 ASN HA 2.546 . 3.356 3.505 3.454 3.590 0.234 18 0 "[ . 1 . 2]" 1
208 1 15 ASN QB 1 15 ASN HD22 2.732 . 3.665 3.236 3.185 3.282 . 0 0 "[ . 1 . 2]" 1
209 1 13 TYR H 1 13 TYR QD 2.852 . 3.869 4.054 3.896 4.123 0.254 9 0 "[ . 1 . 2]" 1
210 1 8 ASN QB 1 9 PRO HD2 2.928 . 4.000 2.441 2.125 2.876 . 0 0 "[ . 1 . 2]" 1
211 1 5 CYS HA 1 11 CYS HB2 3.084 . 4.273 2.894 2.409 3.235 . 0 0 "[ . 1 . 2]" 1
212 1 5 CYS HA 1 11 CYS HB3 2.747 . 3.690 2.422 2.042 3.476 . 0 0 "[ . 1 . 2]" 1
213 1 5 CYS HB3 1 11 CYS HB3 2.934 . 4.010 2.445 2.133 2.889 . 0 0 "[ . 1 . 2]" 1
214 1 9 PRO HA 1 11 CYS H 3.555 . 5.135 3.861 3.760 3.989 . 0 0 "[ . 1 . 2]" 1
215 1 12 ARG HA 1 13 TYR H 2.855 . 3.874 3.477 3.449 3.513 . 0 0 "[ . 1 . 2]" 1
216 1 8 ASN QB 1 11 CYS H 2.697 . 3.606 3.064 2.619 3.353 . 0 0 "[ . 1 . 2]" 1
217 1 14 ASN HB2 1 14 ASN HD21 2.978 . 4.087 2.717 2.167 3.521 . 0 0 "[ . 1 . 2]" 1
218 1 5 CYS H 1 7 SER H 3.673 . 5.359 4.232 3.946 4.344 . 0 0 "[ . 1 . 2]" 1
219 1 15 ASN QB 1 15 ASN HD21 2.341 . 3.026 2.153 2.070 2.208 . 0 0 "[ . 1 . 2]" 1
220 1 13 TYR QD 1 14 ASN HA 3.199 . 4.478 4.230 3.844 4.481 0.003 10 0 "[ . 1 . 2]" 1
221 1 15 ASN HD21 1 18 VAL MG1 3.370 . 4.790 4.527 3.532 5.618 0.828 12 6 "[- *.** 1 +* . 2]" 1
222 1 13 TYR H 1 13 TYR HB2 2.123 . 2.686 2.340 2.121 2.632 . 0 0 "[ . 1 . 2]" 1
223 1 10 ALA MB 1 11 CYS HA 3.099 . 4.300 3.941 3.872 3.997 . 0 0 "[ . 1 . 2]" 1
224 1 8 ASN QB 1 11 CYS HB3 2.695 . 3.603 2.471 2.137 2.944 . 0 0 "[ . 1 . 2]" 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 3
_Distance_constraint_stats_list.Viol_count 13
_Distance_constraint_stats_list.Viol_total 11.911
_Distance_constraint_stats_list.Viol_max 0.097
_Distance_constraint_stats_list.Viol_rms 0.0243
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0099
_Distance_constraint_stats_list.Viol_average_violations_only 0.0458
_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 8 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 CYS 0.596 0.097 20 0 "[ . 1 . 2]"
1 13 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 ASN 0.596 0.097 20 0 "[ . 1 . 2]"
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 8 ASN O 1 11 CYS H 2.200 . 2.700 1.988 1.860 2.137 . 0 0 "[ . 1 . 2]" 2
2 1 9 PRO O 1 13 TYR H 2.200 . 2.700 2.176 1.903 2.527 . 0 0 "[ . 1 . 2]" 2
3 1 11 CYS O 1 15 ASN H 2.200 . 2.700 2.686 2.462 2.797 0.097 20 0 "[ . 1 . 2]" 2
stop_
save_
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