NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
555942 |
2lo4   |
18195 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lo4
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 245
_Distance_constraint_stats_list.Viol_count 333
_Distance_constraint_stats_list.Viol_total 788.767
_Distance_constraint_stats_list.Viol_max 1.031
_Distance_constraint_stats_list.Viol_rms 0.1074
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0322
_Distance_constraint_stats_list.Viol_average_violations_only 0.2369
_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 25 PRO 10.485 0.679 4 9 "[***+**-* *]"
1 26 ILE 1.977 0.288 9 0 "[ . 1]"
1 27 HIS 1.116 0.239 10 0 "[ . 1]"
1 28 SER 4.720 0.949 1 3 "[+- . * 1]"
1 29 CYS 7.340 1.031 2 2 "[ + . -1]"
1 30 PRO 3.345 0.520 7 1 "[ . + 1]"
1 31 LYS 2.096 0.533 5 1 "[ + 1]"
1 32 CYS 0.694 0.304 10 0 "[ . 1]"
1 33 GLY 6.461 0.520 7 1 "[ . + 1]"
1 34 GLU 11.627 0.978 10 4 "[-* *. +]"
1 35 VAL 7.685 0.507 1 1 "[+ . 1]"
1 36 LEU 8.998 0.949 1 3 "[+- . * 1]"
1 37 PRO 0.810 0.253 1 0 "[ . 1]"
1 38 ASP 7.363 0.830 7 2 "[ . + -1]"
1 39 ILE 15.683 0.830 7 6 "[ ***.*+ *1]"
1 40 ASP 2.742 0.517 9 1 "[ . +1]"
1 41 THR 3.090 0.471 4 0 "[ . 1]"
1 42 LEU 19.365 0.680 9 10 [******-*+*]
1 43 GLN 8.699 0.821 9 1 "[ . +1]"
1 44 ILE 7.667 0.643 9 6 "[- * * *+*]"
1 45 HIS 1.087 0.444 2 0 "[ . 1]"
1 46 VAL 7.832 0.821 9 3 "[ . -+*]"
1 47 MET 2.424 0.262 1 0 "[ . 1]"
1 48 ASP 0.241 0.096 3 0 "[ . 1]"
1 49 CYS 4.153 1.031 2 2 "[ + . -1]"
1 50 ILE 3.400 0.366 10 0 "[ . 1]"
1 51 ILE 3.653 0.342 4 0 "[ . 1]"
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 31 LYS H 1 32 CYS H 2.499 . 3.249 2.530 2.163 2.815 . 0 0 "[ . 1]" 1
2 1 45 HIS H 1 46 VAL H 2.616 . 3.384 2.705 2.437 2.789 . 0 0 "[ . 1]" 1
3 1 46 VAL H 1 47 MET H 2.472 . 3.207 2.668 2.610 2.711 . 0 0 "[ . 1]" 1
4 1 29 CYS H 1 34 GLU H 3.028 . 4.174 4.054 3.865 4.288 0.114 7 0 "[ . 1]" 1
5 1 41 THR H 1 42 LEU H 2.580 . 3.412 2.499 2.389 2.712 . 0 0 "[ . 1]" 1
6 1 40 ASP H 1 41 THR H 2.475 . 3.240 2.747 2.077 3.163 . 0 0 "[ . 1]" 1
7 1 32 CYS H 1 33 GLY H 2.371 . 3.048 2.328 1.745 2.704 0.006 7 0 "[ . 1]" 1
8 1 44 ILE H 1 45 HIS H 2.445 . 3.192 2.481 2.317 2.757 . 0 0 "[ . 1]" 1
9 1 42 LEU H 1 43 GLN H 2.586 . 3.353 2.584 2.484 2.762 . 0 0 "[ . 1]" 1
10 1 43 GLN H 1 44 ILE H 2.526 . 3.323 2.663 2.568 2.960 . 0 0 "[ . 1]" 1
11 1 39 ILE H 1 40 ASP H 2.548 . 3.360 2.302 1.697 3.316 0.137 3 0 "[ . 1]" 1
12 1 50 ILE H 1 51 ILE H 2.936 . 4.013 4.020 3.763 4.182 0.169 4 0 "[ . 1]" 1
13 1 47 MET H 1 48 ASP H 2.305 . 2.886 2.624 2.513 2.802 . 0 0 "[ . 1]" 1
14 1 28 SER H 1 28 SER HA 2.978 . 4.086 2.962 2.891 2.993 . 0 0 "[ . 1]" 1
15 1 28 SER HA 1 29 CYS H 2.141 . 2.714 2.379 2.271 2.540 . 0 0 "[ . 1]" 1
16 1 31 LYS H 1 31 LYS HA 2.812 . 3.800 2.880 2.798 2.965 . 0 0 "[ . 1]" 1
17 1 50 ILE HA 1 51 ILE H 2.187 . 2.785 2.213 2.091 2.320 . 0 0 "[ . 1]" 1
18 1 25 PRO HA 1 26 ILE H 2.155 . 2.735 2.301 2.128 2.595 . 0 0 "[ . 1]" 1
19 1 38 ASP H 1 38 ASP HA 2.600 . 3.445 2.937 2.904 2.960 . 0 0 "[ . 1]" 1
20 1 45 HIS H 1 45 HIS HA 2.586 . 3.422 2.820 2.784 2.842 . 0 0 "[ . 1]" 1
21 1 47 MET H 1 47 MET HA 2.447 . 3.196 2.813 2.782 2.833 . 0 0 "[ . 1]" 1
22 1 42 LEU HA 1 45 HIS H 3.042 . 4.198 3.386 2.906 4.195 . 0 0 "[ . 1]" 1
23 1 51 ILE H 1 51 ILE HA 2.845 . 3.857 2.567 2.300 2.854 . 0 0 "[ . 1]" 1
24 1 43 GLN H 1 43 GLN HA 2.618 . 3.475 2.826 2.802 2.850 . 0 0 "[ . 1]" 1
25 1 26 ILE H 1 26 ILE HA 2.919 . 3.984 2.935 2.806 2.977 . 0 0 "[ . 1]" 1
26 1 49 CYS H 1 49 CYS HA 2.791 . 3.765 2.925 2.906 2.942 . 0 0 "[ . 1]" 1
27 1 26 ILE HA 1 27 HIS H 2.507 . 3.293 2.259 2.116 2.416 . 0 0 "[ . 1]" 1
28 1 34 GLU H 1 34 GLU HA 2.681 . 3.580 2.869 2.652 2.962 . 0 0 "[ . 1]" 1
29 1 41 THR H 1 41 THR HA 2.497 . 3.276 2.872 2.816 2.905 . 0 0 "[ . 1]" 1
30 1 41 THR HA 1 44 ILE H 2.949 . 4.036 3.460 3.167 3.818 . 0 0 "[ . 1]" 1
31 1 44 ILE H 1 44 ILE HA 2.606 . 3.455 2.866 2.816 2.924 . 0 0 "[ . 1]" 1
32 1 46 VAL H 1 46 VAL HA 2.661 . 3.546 2.810 2.786 2.840 . 0 0 "[ . 1]" 1
33 1 46 VAL HA 1 49 CYS H 2.702 . 3.615 2.929 2.765 3.079 . 0 0 "[ . 1]" 1
34 1 45 HIS HB3 1 46 VAL H 2.652 . 3.531 2.567 2.346 3.725 0.194 2 0 "[ . 1]" 1
35 1 45 HIS H 1 45 HIS HB3 2.478 . 3.246 2.538 2.158 2.811 . 0 0 "[ . 1]" 1
36 1 28 SER QB 1 29 CYS H 2.553 . 3.367 2.810 2.548 3.317 . 0 0 "[ . 1]" 1
37 1 45 HIS HB2 1 46 VAL H 3.065 . 4.239 3.787 3.654 4.210 . 0 0 "[ . 1]" 1
38 1 45 HIS H 1 45 HIS HB2 2.587 . 3.424 2.541 2.291 3.431 0.007 2 0 "[ . 1]" 1
39 1 27 HIS H 1 27 HIS HB3 3.127 . 4.319 3.332 2.832 3.972 . 0 0 "[ . 1]" 1
40 1 38 ASP H 1 38 ASP HB2 3.029 . 4.176 2.856 2.467 3.593 . 0 0 "[ . 1]" 1
41 1 47 MET H 1 47 MET HG3 3.019 . 4.158 3.892 2.281 4.420 0.262 1 0 "[ . 1]" 1
42 1 48 ASP H 1 48 ASP HB3 3.110 . 4.319 3.275 2.528 3.642 . 0 0 "[ . 1]" 1
43 1 40 ASP HB2 1 41 THR H 2.612 . 3.465 2.660 1.885 3.554 0.089 7 0 "[ . 1]" 1
44 1 32 CYS H 1 32 CYS QB 2.988 . 4.104 2.763 2.082 3.225 . 0 0 "[ . 1]" 1
45 1 48 ASP H 1 48 ASP HB2 2.785 . 3.565 2.701 2.363 3.661 0.096 3 0 "[ . 1]" 1
46 1 46 VAL H 1 46 VAL HB 2.594 . 3.435 2.532 2.099 3.627 0.192 9 0 "[ . 1]" 1
47 1 46 VAL HB 1 47 MET H 2.947 . 4.032 3.728 2.971 3.968 . 0 0 "[ . 1]" 1
48 1 43 GLN H 1 43 GLN HB3 2.618 . 3.475 3.228 2.340 3.598 0.123 1 0 "[ . 1]" 1
49 1 43 GLN HB3 1 44 ILE H 3.109 . 4.317 3.569 2.203 3.968 . 0 0 "[ . 1]" 1
50 1 49 CYS H 1 49 CYS QB 2.477 . 3.244 2.156 2.111 2.227 . 0 0 "[ . 1]" 1
51 1 43 GLN H 1 43 GLN HB2 2.615 . 3.470 2.662 2.350 3.594 0.124 6 0 "[ . 1]" 1
52 1 43 GLN HB2 1 44 ILE H 3.076 . 4.259 3.110 2.601 4.097 . 0 0 "[ . 1]" 1
53 1 31 LYS H 1 31 LYS HB3 2.694 . 3.601 3.254 2.311 3.678 0.077 6 0 "[ . 1]" 1
54 1 31 LYS HB3 1 32 CYS H 2.873 . 3.905 3.228 2.370 3.973 0.068 2 0 "[ . 1]" 1
55 1 34 GLU H 1 34 GLU HG3 2.536 . 3.340 3.561 2.454 4.318 0.978 10 4 "[-* *. +]" 1
56 1 30 PRO HB3 1 31 LYS H 3.019 . 4.158 3.868 3.576 4.154 . 0 0 "[ . 1]" 1
57 1 31 LYS H 1 31 LYS HB2 2.807 . 3.792 2.508 2.380 3.030 . 0 0 "[ . 1]" 1
58 1 31 LYS HB2 1 32 CYS H 2.908 . 3.965 3.001 2.321 3.883 . 0 0 "[ . 1]" 1
59 1 44 ILE H 1 44 ILE HB 2.448 . 3.197 2.452 2.285 2.617 . 0 0 "[ . 1]" 1
60 1 44 ILE HB 1 45 HIS H 2.738 . 3.675 2.657 2.386 2.868 . 0 0 "[ . 1]" 1
61 1 51 ILE H 1 51 ILE HB 2.725 . 3.653 2.932 2.382 3.636 . 0 0 "[ . 1]" 1
62 1 44 ILE H 1 44 ILE HG13 2.701 . 3.613 2.814 2.159 3.859 0.246 7 0 "[ . 1]" 1
63 1 26 ILE H 1 26 ILE HB 2.863 . 3.888 3.359 2.462 3.914 0.026 8 0 "[ . 1]" 1
64 1 31 LYS H 1 31 LYS HG3 2.957 . 4.047 3.311 2.280 4.580 0.533 5 1 "[ + 1]" 1
65 1 46 VAL H 1 46 VAL MG1 2.371 . 3.074 2.558 1.986 3.415 0.341 2 0 "[ . 1]" 1
66 1 46 VAL MG1 1 47 MET H 2.863 . 3.887 2.460 2.007 3.911 0.024 3 0 "[ . 1]" 1
67 1 41 THR H 1 41 THR MG 2.963 . 4.061 3.290 1.733 3.779 0.160 5 0 "[ . 1]" 1
68 1 44 ILE H 1 44 ILE HG12 2.924 . 3.993 3.133 2.117 3.681 . 0 0 "[ . 1]" 1
69 1 46 VAL H 1 46 VAL MG2 2.644 . 3.518 3.299 2.076 3.729 0.211 7 0 "[ . 1]" 1
70 1 46 VAL MG2 1 47 MET H 3.074 . 4.256 3.636 1.927 4.144 0.053 9 0 "[ . 1]" 1
71 1 44 ILE H 1 44 ILE MD 2.930 . 4.003 3.509 2.914 4.038 0.035 6 0 "[ . 1]" 1
72 1 35 VAL MG2 1 36 LEU H 2.692 . 3.598 3.230 3.011 3.745 0.147 1 0 "[ . 1]" 1
73 1 26 ILE H 1 26 ILE MD 3.149 . 4.388 3.940 3.582 4.602 0.214 6 0 "[ . 1]" 1
74 1 43 GLN H 1 45 HIS H 3.159 . 4.406 4.117 3.913 4.488 0.082 2 0 "[ . 1]" 1
75 1 34 GLU H 1 35 VAL H 3.342 . 4.042 2.001 1.908 2.085 0.042 2 0 "[ . 1]" 1
76 1 29 CYS H 1 33 GLY H 3.417 . 4.832 3.407 3.064 3.910 . 0 0 "[ . 1]" 1
77 1 26 ILE H 1 27 HIS H 3.511 . 4.917 4.428 4.227 4.636 . 0 0 "[ . 1]" 1
78 1 47 MET H 1 47 MET HG2 3.183 . 4.450 3.994 2.024 4.541 0.091 7 0 "[ . 1]" 1
79 1 44 ILE HA 1 47 MET H 3.283 . 4.630 3.599 3.304 3.784 . 0 0 "[ . 1]" 1
80 1 26 ILE MD 1 27 HIS H 2.890 . 3.934 3.771 2.378 4.137 0.203 1 0 "[ . 1]" 1
81 1 47 MET HA 1 48 ASP H 2.816 . 3.808 3.515 3.476 3.538 . 0 0 "[ . 1]" 1
82 1 38 ASP H 1 42 LEU MD2 3.332 . 4.719 3.682 2.577 4.991 0.272 4 0 "[ . 1]" 1
83 1 50 ILE HB 1 51 ILE H 3.312 . 4.683 4.339 3.790 4.592 . 0 0 "[ . 1]" 1
84 1 43 GLN H 1 43 GLN QG 3.049 . 4.211 2.482 2.125 3.951 . 0 0 "[ . 1]" 1
85 1 42 LEU HB2 1 43 GLN H 3.206 . 4.491 3.452 2.789 3.799 . 0 0 "[ . 1]" 1
86 1 42 LEU MD2 1 43 GLN H 3.159 . 4.406 4.234 3.663 4.646 0.240 1 0 "[ . 1]" 1
87 1 26 ILE H 1 26 ILE HG13 3.139 . 4.371 3.313 1.952 4.630 0.259 6 0 "[ . 1]" 1
88 1 34 GLU H 1 36 LEU H 1.557 . 1.860 2.169 2.063 2.306 0.446 8 0 "[ . 1]" 1
89 1 33 GLY H 1 34 GLU H 3.002 . 4.129 4.382 4.237 4.515 0.386 7 0 "[ . 1]" 1
90 1 48 ASP H 1 49 CYS H 2.462 . 3.220 2.258 2.175 2.435 . 0 0 "[ . 1]" 1
91 1 39 ILE H 1 43 GLN H 3.033 . 4.183 4.584 4.071 4.957 0.774 9 1 "[ . +1]" 1
92 1 47 MET HA 1 51 ILE H 3.824 . 5.652 5.722 5.467 5.825 0.173 4 0 "[ . 1]" 1
93 1 46 VAL MG1 1 51 ILE H 3.364 . 4.779 4.611 3.579 4.988 0.209 5 0 "[ . 1]" 1
94 1 46 VAL MG2 1 51 ILE H 3.143 . 4.378 3.642 2.699 4.568 0.190 3 0 "[ . 1]" 1
95 1 50 ILE MD 1 51 ILE H 3.130 . 4.355 4.028 2.823 4.697 0.342 4 0 "[ . 1]" 1
96 1 29 CYS H 1 33 GLY HA3 3.436 . 4.912 2.089 1.806 2.372 0.154 9 0 "[ . 1]" 1
97 1 27 HIS H 1 38 ASP HA 4.112 . 6.225 3.696 1.981 6.464 0.239 10 0 "[ . 1]" 1
98 1 29 CYS H 1 32 CYS QB 3.860 . 5.722 5.022 3.996 5.640 . 0 0 "[ . 1]" 1
99 1 27 HIS H 1 27 HIS HB2 3.764 . 5.535 3.125 2.784 3.543 . 0 0 "[ . 1]" 1
100 1 29 CYS H 1 49 CYS QB 4.143 . 6.289 5.732 4.946 6.269 . 0 0 "[ . 1]" 1
101 1 29 CYS H 1 42 LEU MD2 3.411 . 4.865 3.857 2.055 4.844 . 0 0 "[ . 1]" 1
102 1 48 ASP HA 1 49 CYS H 3.301 . 4.663 3.502 3.383 3.578 . 0 0 "[ . 1]" 1
103 1 33 GLY HA3 1 34 GLU H 3.518 . 5.065 3.227 2.541 3.490 . 0 0 "[ . 1]" 1
104 1 42 LEU H 1 42 LEU HA 2.972 . 4.076 2.848 2.717 2.876 . 0 0 "[ . 1]" 1
105 1 38 ASP HA 1 40 ASP H 3.849 . 5.701 5.202 3.514 6.062 0.361 10 0 "[ . 1]" 1
106 1 45 HIS HA 1 49 CYS H 3.985 . 5.970 4.278 3.959 4.511 . 0 0 "[ . 1]" 1
107 1 33 GLY HA2 1 34 GLU H 3.402 . 4.849 2.223 2.133 2.536 . 0 0 "[ . 1]" 1
108 1 32 CYS QB 1 34 GLU H 3.794 . 5.593 5.430 4.705 5.897 0.304 10 0 "[ . 1]" 1
109 1 49 CYS HA 1 50 ILE H 2.496 . 3.275 2.613 2.415 2.668 . 0 0 "[ . 1]" 1
110 1 46 VAL HA 1 50 ILE H 3.880 . 5.762 5.053 4.609 5.455 . 0 0 "[ . 1]" 1
111 1 41 THR HA 1 42 LEU H 2.935 . 4.011 3.431 3.287 3.586 . 0 0 "[ . 1]" 1
112 1 49 CYS QB 1 50 ILE H 3.515 . 5.059 2.252 2.008 2.733 . 0 0 "[ . 1]" 1
113 1 48 ASP HB2 1 49 CYS H 3.396 . 4.837 3.398 2.887 4.032 . 0 0 "[ . 1]" 1
114 1 34 GLU H 1 34 GLU HG2 3.948 . 5.896 4.195 2.701 5.113 . 0 0 "[ . 1]" 1
115 1 34 GLU H 1 34 GLU QB 2.562 . 3.383 2.967 2.734 3.373 . 0 0 "[ . 1]" 1
116 1 34 GLU HG2 1 35 VAL H 3.191 . 4.464 4.297 2.949 4.971 0.507 1 1 "[+ . 1]" 1
117 1 34 GLU QB 1 35 VAL H 3.273 . 4.612 2.524 2.177 3.242 . 0 0 "[ . 1]" 1
118 1 35 VAL H 1 35 VAL HB 2.489 . 3.263 3.529 2.543 3.734 0.471 3 0 "[ . 1]" 1
119 1 50 ILE H 1 50 ILE HB 3.012 . 4.146 2.947 2.462 3.675 . 0 0 "[ . 1]" 1
120 1 42 LEU H 1 42 LEU HB3 2.574 . 3.402 2.856 2.330 3.503 0.101 10 0 "[ . 1]" 1
121 1 50 ILE H 1 50 ILE HG13 3.115 . 4.328 3.691 1.881 4.536 0.208 4 0 "[ . 1]" 1
122 1 50 ILE H 1 50 ILE HG12 3.148 . 4.387 3.563 2.286 4.727 0.340 10 0 "[ . 1]" 1
123 1 42 LEU H 1 42 LEU MD1 3.795 . 5.595 4.116 3.908 4.343 . 0 0 "[ . 1]" 1
124 1 46 VAL MG1 1 49 CYS H 4.092 . 6.185 4.590 4.313 4.918 . 0 0 "[ . 1]" 1
125 1 35 VAL H 1 35 VAL MG1 2.750 . 3.695 3.018 2.071 3.397 . 0 0 "[ . 1]" 1
126 1 50 ILE H 1 50 ILE MD 3.323 . 4.703 3.448 1.882 4.509 0.061 2 0 "[ . 1]" 1
127 1 42 LEU H 1 42 LEU MD2 3.547 . 5.120 3.453 2.129 4.247 . 0 0 "[ . 1]" 1
128 1 30 PRO HA 1 31 LYS H 3.571 . 5.165 3.572 3.534 3.595 . 0 0 "[ . 1]" 1
129 1 40 ASP H 1 40 ASP HA 2.939 . 4.019 2.876 2.828 2.946 . 0 0 "[ . 1]" 1
130 1 39 ILE HA 1 40 ASP H 3.812 . 5.628 3.505 3.431 3.568 . 0 0 "[ . 1]" 1
131 1 38 ASP HB2 1 40 ASP H 3.244 . 4.560 4.069 3.654 5.077 0.517 9 1 "[ . +1]" 1
132 1 40 ASP H 1 40 ASP HB2 2.551 . 3.364 2.442 2.324 2.635 . 0 0 "[ . 1]" 1
133 1 39 ILE HB 1 40 ASP H 3.578 . 5.179 2.837 1.737 3.842 0.240 10 0 "[ . 1]" 1
134 1 39 ILE MD 1 40 ASP H 3.088 . 4.280 4.134 3.763 4.564 0.284 2 0 "[ . 1]" 1
135 1 41 THR HA 1 45 HIS H 4.014 . 6.028 3.789 2.860 4.391 . 0 0 "[ . 1]" 1
136 1 45 HIS H 1 46 VAL HA 3.684 . 5.381 5.287 5.026 5.357 . 0 0 "[ . 1]" 1
137 1 44 ILE HG13 1 45 HIS H 3.934 . 5.868 4.539 4.144 5.061 . 0 0 "[ . 1]" 1
138 1 25 PRO HB3 1 26 ILE H 4.054 . 6.109 3.582 2.940 4.076 . 0 0 "[ . 1]" 1
139 1 44 ILE MD 1 45 HIS H 3.528 . 5.084 4.547 4.240 4.836 . 0 0 "[ . 1]" 1
140 1 42 LEU MD2 1 45 HIS H 3.819 . 5.642 4.671 4.054 5.703 0.061 7 0 "[ . 1]" 1
141 1 45 HIS HA 1 46 VAL H 3.802 . 5.609 3.545 3.337 3.588 . 0 0 "[ . 1]" 1
142 1 43 GLN HA 1 46 VAL H 3.477 . 4.988 3.770 3.587 4.625 . 0 0 "[ . 1]" 1
143 1 31 LYS HA 1 32 CYS H 3.868 . 5.738 3.561 3.459 3.587 . 0 0 "[ . 1]" 1
144 1 38 ASP HA 1 39 ILE H 2.566 . 3.389 3.473 2.858 3.587 0.198 5 0 "[ . 1]" 1
145 1 39 ILE H 1 42 LEU HA 3.781 . 5.568 5.576 5.332 6.248 0.680 9 1 "[ . +1]" 1
146 1 40 ASP HA 1 43 GLN H 3.517 . 5.063 3.941 3.089 4.377 . 0 0 "[ . 1]" 1
147 1 43 GLN HA 1 44 ILE H 3.869 . 5.740 3.520 3.447 3.593 . 0 0 "[ . 1]" 1
148 1 43 GLN HA 1 47 MET H 3.835 . 5.673 4.504 4.060 5.135 . 0 0 "[ . 1]" 1
149 1 32 CYS H 1 33 GLY HA2 3.962 . 5.925 4.659 4.063 5.248 . 0 0 "[ . 1]" 1
150 1 26 ILE HA 1 39 ILE H 4.027 . 6.054 5.641 4.973 6.342 0.288 9 0 "[ . 1]" 1
151 1 39 ILE H 1 39 ILE HA 2.992 . 4.111 2.853 2.513 2.952 . 0 0 "[ . 1]" 1
152 1 39 ILE HA 1 43 GLN H 3.738 . 5.484 3.515 2.850 5.032 . 0 0 "[ . 1]" 1
153 1 46 VAL HA 1 47 MET H 3.433 . 4.906 3.510 3.490 3.568 . 0 0 "[ . 1]" 1
154 1 38 ASP HB2 1 39 ILE H 2.434 . 3.175 2.477 1.875 4.005 0.830 7 1 "[ . + 1]" 1
155 1 39 ILE H 1 40 ASP HB2 4.061 . 6.122 4.527 3.838 5.871 . 0 0 "[ . 1]" 1
156 1 43 GLN HB2 1 46 VAL H 3.766 . 5.539 5.817 5.478 6.360 0.821 9 1 "[ . +1]" 1
157 1 31 LYS HG3 1 32 CYS H 3.757 . 5.521 4.431 3.506 4.951 . 0 0 "[ . 1]" 1
158 1 39 ILE H 1 39 ILE HB 2.617 . 3.473 3.056 2.410 3.733 0.260 3 0 "[ . 1]" 1
159 1 39 ILE H 1 39 ILE HG13 3.620 . 5.258 3.055 1.938 4.644 0.044 9 0 "[ . 1]" 1
160 1 39 ILE H 1 39 ILE HG12 3.370 . 4.790 3.418 2.364 4.739 . 0 0 "[ . 1]" 1
161 1 42 LEU MD2 1 46 VAL H 3.670 . 5.353 4.261 3.056 5.327 . 0 0 "[ . 1]" 1
162 1 42 LEU MD2 1 44 ILE H 3.668 . 5.350 5.349 5.046 5.993 0.643 9 1 "[ . +1]" 1
163 1 48 ASP H 1 48 ASP HA 2.803 . 3.785 2.940 2.929 2.970 . 0 0 "[ . 1]" 1
164 1 40 ASP HA 1 41 THR H 3.646 . 5.308 3.510 3.409 3.563 . 0 0 "[ . 1]" 1
165 1 41 THR H 1 42 LEU HA 3.853 . 5.709 5.026 4.861 5.224 . 0 0 "[ . 1]" 1
166 1 27 HIS HA 1 28 SER H 2.715 . 3.636 2.210 2.118 2.287 . 0 0 "[ . 1]" 1
167 1 28 SER H 1 33 GLY HA3 4.143 . 6.288 5.034 4.672 5.909 . 0 0 "[ . 1]" 1
168 1 28 SER H 1 28 SER QB 3.069 . 4.246 2.818 2.555 3.089 . 0 0 "[ . 1]" 1
169 1 48 ASP H 1 49 CYS HA 4.148 . 6.299 4.962 4.889 5.067 . 0 0 "[ . 1]" 1
170 1 46 VAL HA 1 48 ASP H 3.811 . 5.626 3.940 3.728 4.071 . 0 0 "[ . 1]" 1
171 1 38 ASP HB2 1 41 THR H 3.973 . 5.946 5.195 3.292 6.255 0.309 3 0 "[ . 1]" 1
172 1 27 HIS HB3 1 28 SER H 4.071 . 6.142 3.633 2.977 4.505 . 0 0 "[ . 1]" 1
173 1 27 HIS HB2 1 28 SER H 3.870 . 5.742 4.145 4.021 4.305 . 0 0 "[ . 1]" 1
174 1 28 SER H 1 42 LEU MD1 3.657 . 5.329 4.253 3.209 5.370 0.041 2 0 "[ . 1]" 1
175 1 26 ILE MD 1 28 SER H 4.086 . 6.173 5.452 4.632 6.351 0.178 2 0 "[ . 1]" 1
176 1 32 CYS HA 1 33 GLY H 3.483 . 5.000 3.212 2.877 3.534 . 0 0 "[ . 1]" 1
177 1 33 GLY H 1 33 GLY HA3 2.812 . 3.800 2.313 2.252 2.405 . 0 0 "[ . 1]" 1
178 1 33 GLY H 1 33 GLY HA2 2.399 . 3.118 2.871 2.757 2.962 . 0 0 "[ . 1]" 1
179 1 28 SER QB 1 33 GLY H 3.882 . 5.765 4.279 3.938 5.194 . 0 0 "[ . 1]" 1
180 1 32 CYS QB 1 33 GLY H 3.806 . 5.617 3.512 2.455 3.940 . 0 0 "[ . 1]" 1
181 1 30 PRO HB2 1 33 GLY H 3.635 . 5.287 5.527 5.261 5.807 0.520 7 1 "[ . + 1]" 1
182 1 30 PRO HB3 1 33 GLY H 3.979 . 5.958 6.029 5.852 6.272 0.314 4 0 "[ . 1]" 1
183 1 36 LEU HA 1 38 ASP H 4.044 . 6.088 5.931 4.273 6.398 0.310 6 0 "[ . 1]" 1
184 1 38 ASP H 1 42 LEU HA 3.796 . 5.597 4.924 4.137 6.211 0.614 9 1 "[ . +1]" 1
185 1 37 PRO HB3 1 38 ASP H 4.029 . 6.058 3.055 2.262 4.626 . 0 0 "[ . 1]" 1
186 1 37 PRO HB2 1 38 ASP H 3.060 . 4.230 2.494 1.741 4.371 0.149 4 0 "[ . 1]" 1
187 1 29 CYS H 1 35 VAL H 3.810 . 5.625 5.869 5.577 6.078 0.453 9 0 "[ . 1]" 1
188 1 29 CYS H 1 33 GLY HA2 4.161 . 6.325 2.368 1.853 3.674 0.144 5 0 "[ . 1]" 1
189 1 26 ILE HG13 1 27 HIS H 4.383 . 6.784 3.701 2.088 5.303 . 0 0 "[ . 1]" 1
190 1 49 CYS H 1 50 ILE H 3.278 . 4.622 4.456 4.400 4.555 . 0 0 "[ . 1]" 1
191 1 45 HIS HB3 1 49 CYS H 4.306 . 6.623 5.465 5.023 5.925 . 0 0 "[ . 1]" 1
192 1 38 ASP H 1 42 LEU H 3.564 . 5.152 3.617 3.238 3.838 . 0 0 "[ . 1]" 1
193 1 40 ASP HB2 1 42 LEU H 4.171 . 6.346 4.606 3.666 5.550 . 0 0 "[ . 1]" 1
194 1 31 LYS H 1 31 LYS HD3 4.375 . 6.767 4.455 3.873 5.104 . 0 0 "[ . 1]" 1
195 1 31 LYS H 1 33 GLY H 3.543 . 5.112 3.675 3.125 4.108 . 0 0 "[ . 1]" 1
196 1 40 ASP HA 1 44 ILE H 4.476 . 6.980 4.599 3.316 5.049 . 0 0 "[ . 1]" 1
197 1 43 GLN QG 1 44 ILE H 4.453 . 6.932 3.624 2.097 4.300 . 0 0 "[ . 1]" 1
198 1 38 ASP H 1 39 ILE H 3.814 . 5.633 2.404 1.905 3.012 0.090 3 0 "[ . 1]" 1
199 1 45 HIS HB3 1 47 MET H 4.297 . 6.605 4.883 4.724 5.676 . 0 0 "[ . 1]" 1
200 1 46 VAL H 1 48 ASP H 3.660 . 5.334 4.105 3.602 4.296 . 0 0 "[ . 1]" 1
201 1 46 VAL MG1 1 48 ASP H 4.250 . 6.508 4.419 4.192 5.313 . 0 0 "[ . 1]" 1
202 1 46 VAL MG2 1 48 ASP H 4.448 . 6.921 4.902 4.123 5.159 . 0 0 "[ . 1]" 1
203 1 44 ILE MD 1 48 ASP H 4.657 . 7.368 6.739 5.804 7.405 0.037 2 0 "[ . 1]" 1
204 1 39 ILE HA 1 41 THR H 4.224 . 6.454 5.307 4.533 5.766 . 0 0 "[ . 1]" 1
205 1 41 THR H 1 43 GLN QG 4.224 . 6.454 5.635 4.629 6.327 . 0 0 "[ . 1]" 1
206 1 38 ASP H 1 41 THR H 3.650 . 5.316 4.360 3.337 5.338 0.022 7 0 "[ . 1]" 1
207 1 40 ASP H 1 41 THR HA 4.441 . 6.906 5.213 4.727 5.478 . 0 0 "[ . 1]" 1
208 1 29 CYS HA 1 49 CYS H 4.251 . 6.510 6.925 6.668 7.541 1.031 2 2 "[ + . -1]" 1
209 1 46 VAL MG2 1 49 CYS H 4.234 . 6.475 4.378 4.171 4.829 . 0 0 "[ . 1]" 1
210 1 42 LEU H 1 45 HIS HB2 4.513 . 7.059 5.244 4.471 7.045 . 0 0 "[ . 1]" 1
211 1 40 ASP HA 1 42 LEU H 4.545 . 7.127 4.221 3.864 5.297 . 0 0 "[ . 1]" 1
212 1 34 GLU H 1 35 VAL HB 4.728 . 7.522 5.400 4.423 5.632 . 0 0 "[ . 1]" 1
213 1 28 SER HA 1 35 VAL H 4.695 . 7.450 5.906 5.390 6.310 . 0 0 "[ . 1]" 1
214 1 42 LEU MD1 1 43 GLN H 3.176 . 4.437 3.502 2.390 4.507 0.070 9 0 "[ . 1]" 1
215 1 40 ASP H 1 41 THR H 2.475 . 3.241 2.256 1.997 2.410 . 0 0 "[ . 1]" 1
216 1 47 MET H 1 48 ASP H 2.340 . 3.024 2.129 2.088 2.202 . 0 0 "[ . 1]" 1
217 1 25 PRO QG 1 27 HIS H 3.649 . 5.314 3.289 2.350 4.147 . 0 0 "[ . 1]" 1
218 1 25 PRO QD 1 42 LEU H 3.998 . 5.996 6.333 4.947 6.624 0.628 10 5 "[- * * * +]" 1
219 1 39 ILE HA 1 42 LEU H 3.282 . 4.628 3.892 3.585 4.388 . 0 0 "[ . 1]" 1
220 1 30 PRO HG3 1 50 ILE H 3.912 . 5.825 2.249 2.007 2.732 . 0 0 "[ . 1]" 1
221 1 25 PRO QG 1 42 LEU H 3.325 . 4.707 5.214 4.937 5.386 0.679 4 5 "[ **+.*- 1]" 1
222 1 41 THR MG 1 42 LEU H 2.625 . 3.486 3.546 2.743 3.957 0.471 4 0 "[ . 1]" 1
223 1 42 LEU H 1 44 ILE HG12 4.004 . 6.009 5.766 4.575 6.633 0.624 10 2 "[ . - +]" 1
224 1 39 ILE HG13 1 40 ASP H 4.002 . 6.004 3.403 2.022 4.680 . 0 0 "[ . 1]" 1
225 1 25 PRO QG 1 45 HIS H 3.874 . 5.750 5.564 5.198 6.194 0.444 2 0 "[ . 1]" 1
226 1 41 THR MG 1 45 HIS H 3.781 . 5.568 3.703 3.184 4.370 . 0 0 "[ . 1]" 1
227 1 44 ILE HG12 1 45 HIS H 4.010 . 6.020 4.362 3.514 4.805 . 0 0 "[ . 1]" 1
228 1 26 ILE H 1 26 ILE HG12 3.345 . 4.744 3.142 1.956 4.591 . 0 0 "[ . 1]" 1
229 1 42 LEU HB3 1 43 GLN H 2.540 . 3.347 2.253 2.073 2.506 . 0 0 "[ . 1]" 1
230 1 42 LEU HG 1 43 GLN H 3.304 . 4.669 4.153 3.440 4.517 . 0 0 "[ . 1]" 1
231 1 41 THR MG 1 44 ILE H 3.862 . 5.726 4.131 3.627 4.514 . 0 0 "[ . 1]" 1
232 1 39 ILE H 1 39 ILE MD 2.907 . 3.963 3.583 2.896 4.243 0.280 1 0 "[ . 1]" 1
233 1 45 HIS HA 1 48 ASP H 3.266 . 4.599 3.066 2.736 3.167 . 0 0 "[ . 1]" 1
234 1 39 ILE MD 1 41 THR H 3.865 . 5.732 4.907 3.266 5.717 . 0 0 "[ . 1]" 1
235 1 29 CYS HA 1 33 GLY H 4.141 . 6.285 3.803 3.553 4.138 . 0 0 "[ . 1]" 1
236 1 38 ASP H 1 41 THR MG 3.581 . 5.184 3.868 2.098 4.590 . 0 0 "[ . 1]" 1
237 1 29 CYS H 1 30 PRO HB3 4.379 . 6.776 5.809 5.505 6.098 . 0 0 "[ . 1]" 1
238 1 31 LYS H 1 42 LEU MD2 4.277 . 6.564 5.877 3.586 6.930 0.366 10 0 "[ . 1]" 1
239 1 25 PRO QG 1 28 SER H 4.493 . 7.017 5.530 4.645 6.377 . 0 0 "[ . 1]" 1
240 1 41 THR H 1 42 LEU HB3 4.275 . 6.560 4.733 4.434 5.095 . 0 0 "[ . 1]" 1
241 1 39 ILE H 1 41 THR H 3.611 . 5.241 3.640 2.843 4.122 . 0 0 "[ . 1]" 1
242 1 40 ASP H 1 42 LEU HB3 4.552 . 7.142 4.293 3.465 5.143 . 0 0 "[ . 1]" 1
243 1 42 LEU MD2 1 49 CYS H 4.336 . 6.686 5.437 4.253 6.271 . 0 0 "[ . 1]" 1
244 1 25 PRO QG 1 42 LEU H 4.272 . 6.553 4.286 2.745 6.806 0.253 1 0 "[ . 1]" 1
245 1 28 SER HA 1 36 LEU H 2.918 . 3.982 4.432 4.168 4.931 0.949 1 3 "[+- . * 1]" 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 15
_Distance_constraint_stats_list.Viol_count 72
_Distance_constraint_stats_list.Viol_total 145.534
_Distance_constraint_stats_list.Viol_max 0.532
_Distance_constraint_stats_list.Viol_rms 0.1314
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0970
_Distance_constraint_stats_list.Viol_average_violations_only 0.2021
_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 39 ILE 1.627 0.455 10 0 "[ . 1]"
1 40 ASP 2.944 0.414 7 0 "[ . 1]"
1 41 THR 0.066 0.066 9 0 "[ . 1]"
1 42 LEU 0.313 0.211 9 0 "[ . 1]"
1 43 GLN 5.367 0.532 9 1 "[ . +1]"
1 44 ILE 6.836 0.477 2 0 "[ . 1]"
1 45 HIS 0.066 0.066 9 0 "[ . 1]"
1 46 VAL 2.285 0.319 2 0 "[ . 1]"
1 47 MET 3.740 0.532 9 1 "[ . +1]"
1 48 ASP 3.892 0.477 2 0 "[ . 1]"
1 49 CYS 0.000 0.000 . 0 "[ . 1]"
1 50 ILE 1.971 0.319 2 0 "[ . 1]"
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 39 ILE O 1 43 GLN H 2.300 . 2.400 2.372 2.079 2.855 0.455 10 0 "[ . 1]" 2
2 1 39 ILE O 1 43 GLN N 3.300 2.500 3.400 3.261 2.988 3.728 0.328 10 0 "[ . 1]" 2
3 1 40 ASP O 1 44 ILE H 2.300 . 2.400 2.483 1.776 2.814 0.414 7 0 "[ . 1]" 2
4 1 40 ASP O 1 44 ILE N 3.300 2.500 3.400 3.380 2.680 3.676 0.276 6 0 "[ . 1]" 2
5 1 41 THR O 1 45 HIS H 2.300 . 2.400 1.969 1.679 2.368 . 0 0 "[ . 1]" 2
6 1 41 THR O 1 45 HIS N 3.300 2.500 3.400 2.811 2.434 3.251 0.066 9 0 "[ . 1]" 2
7 1 42 LEU O 1 46 VAL H 2.300 . 2.400 1.928 1.645 2.611 0.211 9 0 "[ . 1]" 2
8 1 42 LEU O 1 46 VAL N 3.300 2.500 3.400 2.853 2.621 3.486 0.086 9 0 "[ . 1]" 2
9 1 43 GLN O 1 47 MET H 2.300 . 2.400 2.660 2.476 2.932 0.532 9 1 "[ . +1]" 2
10 1 43 GLN O 1 47 MET N 3.300 2.500 3.400 3.500 3.255 3.845 0.445 9 0 "[ . 1]" 2
11 1 44 ILE O 1 48 ASP H 2.300 . 2.400 2.701 2.585 2.877 0.477 2 0 "[ . 1]" 2
12 1 44 ILE O 1 48 ASP N 3.300 2.500 3.400 3.487 3.394 3.643 0.243 2 0 "[ . 1]" 2
13 1 45 HIS O 1 49 CYS H 2.300 . 2.400 1.902 1.661 2.142 . 0 0 "[ . 1]" 2
14 1 45 HIS O 1 49 CYS N 3.300 2.500 3.400 2.721 2.525 2.867 . 0 0 "[ . 1]" 2
15 1 46 VAL O 1 50 ILE N 3.300 2.500 4.100 4.297 4.183 4.419 0.319 2 0 "[ . 1]" 2
stop_
save_
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