NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
595084 |
2mud   |
25206 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mud
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 218
_Distance_constraint_stats_list.Viol_count 2699
_Distance_constraint_stats_list.Viol_total 9075.970
_Distance_constraint_stats_list.Viol_max 0.834
_Distance_constraint_stats_list.Viol_rms 0.0838
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0495
_Distance_constraint_stats_list.Viol_average_violations_only 0.1160
_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 2 GLU 6.229 0.148 14 0 "[ . 1 . 2 . ]"
1 3 SER 21.884 0.209 15 0 "[ . 1 . 2 . ]"
1 4 ALA 23.303 0.203 9 0 "[ . 1 . 2 . ]"
1 5 LYS 15.109 0.201 12 0 "[ . 1 . 2 . ]"
1 6 HIS 25.122 0.216 16 0 "[ . 1 . 2 . ]"
1 7 MET 42.033 0.834 26 27 "[******* *******-******* *+***]"
1 8 PHE 25.506 0.224 14 0 "[ . 1 . 2 . ]"
1 9 ASP 12.353 0.144 26 0 "[ . 1 . 2 . ]"
1 10 ARG 44.876 0.834 26 27 "[******* *******-******* *+***]"
1 11 ILE 30.741 0.206 3 0 "[ . 1 . 2 . ]"
1 12 GLY 14.840 0.141 24 0 "[ . 1 . 2 . ]"
1 13 LYS 22.377 0.200 26 0 "[ . 1 . 2 . ]"
1 14 ASP 37.926 0.300 1 0 "[ . 1 . 2 . ]"
1 15 VAL 25.945 0.220 9 0 "[ . 1 . 2 . ]"
1 16 TYR 24.538 0.300 1 0 "[ . 1 . 2 . ]"
1 17 ASP 22.395 0.290 10 0 "[ . 1 . 2 . ]"
1 18 LYS 18.119 0.201 12 0 "[ . 1 . 2 . ]"
1 19 VAL 37.928 0.290 10 0 "[ . 1 . 2 . ]"
1 20 LYS 13.223 0.220 21 0 "[ . 1 . 2 . ]"
1 21 GLU 26.555 0.369 14 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 GLU H 1 2 GLU HA 2.800 . 2.800 2.757 2.383 2.818 0.018 3 0 "[ . 1 . 2 . ]" 1
2 1 3 SER H 1 3 SER HA 2.800 . 2.800 2.830 2.811 2.849 0.049 12 0 "[ . 1 . 2 . ]" 1
3 1 4 ALA H 1 4 ALA HA 2.800 . 2.800 2.981 2.973 3.003 0.203 9 0 "[ . 1 . 2 . ]" 1
4 1 5 LYS H 1 5 LYS HA 2.800 . 2.800 2.937 2.926 2.949 0.149 2 0 "[ . 1 . 2 . ]" 1
5 1 6 HIS H 1 6 HIS QB 2.800 . 3.800 2.592 2.522 2.693 . 0 0 "[ . 1 . 2 . ]" 1
6 1 14 ASP H 1 14 ASP HB2 2.800 . 2.800 2.960 2.947 2.971 0.171 1 0 "[ . 1 . 2 . ]" 1
7 1 14 ASP H 1 14 ASP HB3 2.800 . 2.800 2.835 2.825 2.842 0.042 4 0 "[ . 1 . 2 . ]" 1
8 1 16 TYR H 1 16 TYR QB 2.800 . 3.800 2.706 2.675 2.731 . 0 0 "[ . 1 . 2 . ]" 1
9 1 14 ASP HB3 1 15 VAL H 2.800 . 2.800 2.352 2.341 2.362 . 0 0 "[ . 1 . 2 . ]" 1
10 1 14 ASP HB2 1 15 VAL H 3.500 2.800 3.500 3.570 3.559 3.583 0.083 22 0 "[ . 1 . 2 . ]" 1
11 1 8 PHE HB3 1 9 ASP H 3.500 2.800 3.500 3.284 3.193 3.323 . 0 0 "[ . 1 . 2 . ]" 1
12 1 8 PHE HB2 1 9 ASP H 2.800 . 2.800 2.805 2.786 2.834 0.034 8 0 "[ . 1 . 2 . ]" 1
13 1 8 PHE H 1 8 PHE HB2 2.800 . 2.800 2.148 2.090 2.173 . 0 0 "[ . 1 . 2 . ]" 1
14 1 8 PHE H 1 8 PHE HB3 3.500 2.800 3.500 3.500 3.453 3.519 0.019 14 0 "[ . 1 . 2 . ]" 1
15 1 17 ASP H 1 17 ASP HB2 2.800 . 2.800 2.799 2.752 2.822 0.022 24 0 "[ . 1 . 2 . ]" 1
16 1 17 ASP H 1 17 ASP HB3 2.800 . 2.800 2.691 2.649 2.761 . 0 0 "[ . 1 . 2 . ]" 1
17 1 9 ASP H 1 9 ASP HB2 2.800 . 2.800 2.422 2.376 2.457 . 0 0 "[ . 1 . 2 . ]" 1
18 1 9 ASP H 1 9 ASP HB3 2.800 . 2.800 2.810 2.798 2.820 0.020 23 0 "[ . 1 . 2 . ]" 1
19 1 7 MET H 1 7 MET HA 2.800 . 2.800 2.967 2.960 2.975 0.175 12 0 "[ . 1 . 2 . ]" 1
20 1 3 SER HA 1 4 ALA H 3.500 2.800 3.500 3.474 3.460 3.490 . 0 0 "[ . 1 . 2 . ]" 1
21 1 6 HIS H 1 6 HIS HA 2.800 . 2.800 3.009 2.995 3.016 0.216 16 0 "[ . 1 . 2 . ]" 1
22 1 14 ASP HA 1 15 VAL H 3.500 2.800 3.500 3.548 3.544 3.554 0.054 15 0 "[ . 1 . 2 . ]" 1
23 1 9 ASP H 1 9 ASP HA 3.500 2.800 3.500 2.885 2.875 2.890 . 0 0 "[ . 1 . 2 . ]" 1
24 1 8 PHE HA 1 9 ASP H 3.500 2.800 3.500 3.525 3.518 3.535 0.035 23 0 "[ . 1 . 2 . ]" 1
25 1 8 PHE H 1 8 PHE HA 2.800 . 2.800 2.930 2.919 2.938 0.138 24 0 "[ . 1 . 2 . ]" 1
26 1 18 LYS HA 1 19 VAL H 3.500 2.800 3.500 3.418 3.281 3.540 0.040 21 0 "[ . 1 . 2 . ]" 1
27 1 20 LYS H 1 20 LYS HA 2.800 . 2.800 2.890 2.873 2.913 0.113 5 0 "[ . 1 . 2 . ]" 1
28 1 5 LYS HA 1 6 HIS H 2.800 . 2.800 2.946 2.908 3.001 0.201 12 0 "[ . 1 . 2 . ]" 1
29 1 13 LYS HA 1 14 ASP H 2.800 . 2.800 2.686 2.639 2.757 . 0 0 "[ . 1 . 2 . ]" 1
30 1 10 ARG HA 1 11 ILE H 3.500 2.800 3.500 3.621 3.615 3.640 0.140 8 0 "[ . 1 . 2 . ]" 1
31 1 13 LYS H 1 13 LYS HA 2.800 . 2.800 2.991 2.985 3.000 0.200 26 0 "[ . 1 . 2 . ]" 1
32 1 18 LYS H 1 18 LYS HA 2.800 . 2.800 2.954 2.931 2.989 0.189 12 0 "[ . 1 . 2 . ]" 1
33 1 10 ARG H 1 10 ARG HA 2.800 . 2.800 2.926 2.921 2.935 0.135 8 0 "[ . 1 . 2 . ]" 1
34 1 21 GLU H 1 21 GLU HA 2.800 . 2.800 2.967 2.962 2.974 0.174 21 0 "[ . 1 . 2 . ]" 1
35 1 3 SER H 1 3 SER HB3 2.800 . 2.800 2.820 2.811 2.834 0.034 16 0 "[ . 1 . 2 . ]" 1
36 1 3 SER H 1 3 SER HB2 2.800 . 2.800 2.359 2.274 2.432 . 0 0 "[ . 1 . 2 . ]" 1
37 1 12 GLY H 1 12 GLY HA3 2.800 . 2.800 2.390 2.382 2.396 . 0 0 "[ . 1 . 2 . ]" 1
38 1 12 GLY H 1 12 GLY HA2 2.800 . 2.800 2.858 2.855 2.867 0.067 24 0 "[ . 1 . 2 . ]" 1
39 1 15 VAL H 1 15 VAL HA 2.800 . 2.800 3.017 3.013 3.020 0.220 9 0 "[ . 1 . 2 . ]" 1
40 1 19 VAL H 1 19 VAL HA 2.800 . 2.800 2.965 2.945 2.981 0.181 12 0 "[ . 1 . 2 . ]" 1
41 1 11 ILE H 1 11 ILE HA 2.800 . 2.800 2.823 2.818 2.826 0.026 3 0 "[ . 1 . 2 . ]" 1
42 1 9 ASP HB3 1 10 ARG H 2.800 . 2.800 2.379 2.347 2.415 . 0 0 "[ . 1 . 2 . ]" 1
43 1 9 ASP HB2 1 10 ARG H 3.500 2.800 3.500 3.611 3.604 3.620 0.120 24 0 "[ . 1 . 2 . ]" 1
44 1 7 MET H 1 7 MET HG3 2.800 . 2.800 2.804 2.721 2.863 0.063 20 0 "[ . 1 . 2 . ]" 1
45 1 7 MET H 1 7 MET HG2 2.800 . 2.800 2.863 2.518 2.925 0.125 27 0 "[ . 1 . 2 . ]" 1
46 1 2 GLU H 1 2 GLU QG 2.800 . 3.800 2.852 2.119 3.181 . 0 0 "[ . 1 . 2 . ]" 1
47 1 2 GLU QG 1 3 SER H 2.800 . 3.800 3.541 3.486 3.655 . 0 0 "[ . 1 . 2 . ]" 1
48 1 21 GLU H 1 21 GLU QG 3.500 2.800 4.500 4.134 4.115 4.201 . 0 0 "[ . 1 . 2 . ]" 1
49 1 2 GLU H 1 2 GLU HB2 2.800 . 2.800 2.572 2.416 2.920 0.120 16 0 "[ . 1 . 2 . ]" 1
50 1 2 GLU HB2 1 3 SER H 2.800 . 2.800 2.804 2.331 2.913 0.113 12 0 "[ . 1 . 2 . ]" 1
51 1 2 GLU H 1 2 GLU HB3 3.500 2.800 3.500 3.572 3.527 3.648 0.148 14 0 "[ . 1 . 2 . ]" 1
52 1 11 ILE HB 1 12 GLY H 2.800 . 2.800 2.618 2.607 2.624 . 0 0 "[ . 1 . 2 . ]" 1
53 1 18 LYS QB 1 19 VAL H 2.800 . 3.800 3.278 3.224 3.424 . 0 0 "[ . 1 . 2 . ]" 1
54 1 15 VAL H 1 15 VAL HB 5.000 3.500 5.000 3.999 3.980 4.007 . 0 0 "[ . 1 . 2 . ]" 1
55 1 19 VAL HB 1 20 LYS H 3.500 2.800 3.500 3.138 2.758 3.674 0.174 2 0 "[ . 1 . 2 . ]" 1
56 1 7 MET H 1 7 MET QB 2.800 . 3.800 2.767 2.676 2.954 . 0 0 "[ . 1 . 2 . ]" 1
57 1 11 ILE H 1 11 ILE HB 2.800 . 2.800 2.202 2.196 2.213 . 0 0 "[ . 1 . 2 . ]" 1
58 1 5 LYS QB 1 6 HIS H 2.800 . 3.800 3.521 3.470 3.580 . 0 0 "[ . 1 . 2 . ]" 1
59 1 5 LYS H 1 5 LYS QB 2.800 . 3.800 2.823 2.735 2.950 . 0 0 "[ . 1 . 2 . ]" 1
60 1 13 LYS H 1 13 LYS QB 2.800 . 3.800 2.959 2.796 3.299 . 0 0 "[ . 1 . 2 . ]" 1
61 1 10 ARG H 1 10 ARG QB 2.800 . 3.800 2.543 2.444 2.833 . 0 0 "[ . 1 . 2 . ]" 1
62 1 18 LYS H 1 18 LYS QB 2.800 . 3.800 2.367 2.258 2.500 . 0 0 "[ . 1 . 2 . ]" 1
63 1 21 GLU H 1 21 GLU HB3 2.800 . 2.800 2.530 2.497 2.619 . 0 0 "[ . 1 . 2 . ]" 1
64 1 21 GLU H 1 21 GLU HB2 2.800 . 2.800 2.856 2.774 2.881 0.081 9 0 "[ . 1 . 2 . ]" 1
65 1 2 GLU HB2 1 4 ALA H 3.500 2.800 3.500 3.529 3.505 3.587 0.087 27 0 "[ . 1 . 2 . ]" 1
66 1 10 ARG QB 1 14 ASP H 5.000 3.500 6.000 5.269 5.229 5.303 . 0 0 "[ . 1 . 2 . ]" 1
67 1 15 VAL HB 1 18 LYS H 5.000 3.500 5.000 5.164 5.154 5.201 0.201 12 0 "[ . 1 . 2 . ]" 1
68 1 2 GLU HB2 1 5 LYS H 5.000 3.500 5.000 4.581 4.203 5.012 0.012 16 0 "[ . 1 . 2 . ]" 1
69 1 20 LYS H 1 20 LYS QB 2.800 . 3.800 2.253 2.193 2.576 . 0 0 "[ . 1 . 2 . ]" 1
70 1 20 LYS QB 1 21 GLU H 2.800 . 3.800 3.349 3.312 3.412 . 0 0 "[ . 1 . 2 . ]" 1
71 1 4 ALA H 1 4 ALA MB 2.800 . 3.800 2.384 2.366 2.402 . 0 0 "[ . 1 . 2 . ]" 1
72 1 3 SER H 1 4 ALA MB 5.000 3.500 6.000 4.758 4.745 4.773 . 0 0 "[ . 1 . 2 . ]" 1
73 1 4 ALA MB 1 5 LYS H 2.800 . 3.800 3.365 3.341 3.390 . 0 0 "[ . 1 . 2 . ]" 1
74 1 4 ALA MB 1 7 MET H 5.000 3.500 6.000 5.033 4.857 5.085 . 0 0 "[ . 1 . 2 . ]" 1
75 1 11 ILE MG 1 12 GLY H 2.800 . 3.800 3.020 3.001 3.029 . 0 0 "[ . 1 . 2 . ]" 1
76 1 15 VAL H 1 15 VAL MG2 2.800 . 3.800 2.498 2.484 2.509 . 0 0 "[ . 1 . 2 . ]" 1
77 1 15 VAL H 1 15 VAL MG1 2.800 . 3.800 3.034 3.030 3.039 . 0 0 "[ . 1 . 2 . ]" 1
78 1 15 VAL MG2 1 16 TYR H 3.500 2.800 4.500 3.807 3.797 3.814 . 0 0 "[ . 1 . 2 . ]" 1
79 1 15 VAL MG1 1 16 TYR H 3.500 2.800 4.500 3.911 3.903 3.917 . 0 0 "[ . 1 . 2 . ]" 1
80 1 11 ILE H 1 11 ILE MG 3.500 2.800 4.500 3.713 3.709 3.721 . 0 0 "[ . 1 . 2 . ]" 1
81 1 11 ILE H 1 11 ILE MD 2.800 . 3.800 3.247 3.243 3.262 . 0 0 "[ . 1 . 2 . ]" 1
82 1 11 ILE H 1 11 ILE HG13 2.800 . 2.800 2.250 2.247 2.256 . 0 0 "[ . 1 . 2 . ]" 1
83 1 11 ILE H 1 11 ILE HG12 3.500 2.800 3.500 3.636 3.635 3.638 0.138 3 0 "[ . 1 . 2 . ]" 1
84 1 6 HIS QB 1 6 HIS HD2 2.800 . 3.800 2.981 2.726 3.245 . 0 0 "[ . 1 . 2 . ]" 1
85 1 8 PHE HB2 1 8 PHE QE 2.800 . 4.800 4.449 4.439 4.453 . 0 0 "[ . 1 . 2 . ]" 1
86 1 8 PHE HB3 1 8 PHE QE 2.800 . 4.800 4.488 4.486 4.493 . 0 0 "[ . 1 . 2 . ]" 1
87 1 16 TYR QB 1 16 TYR QD 2.800 . 5.800 2.225 2.222 2.228 . 0 0 "[ . 1 . 2 . ]" 1
88 1 15 VAL HA 1 17 ASP H 3.500 2.800 3.500 3.627 3.613 3.641 0.141 26 0 "[ . 1 . 2 . ]" 1
89 1 15 VAL HA 1 16 TYR H 2.800 . 2.800 2.273 2.255 2.289 . 0 0 "[ . 1 . 2 . ]" 1
90 1 19 VAL HA 1 20 LYS H 3.500 2.800 3.500 3.515 3.470 3.548 0.048 12 0 "[ . 1 . 2 . ]" 1
91 1 12 GLY HA3 1 13 LYS H 2.800 . 2.800 2.925 2.912 2.941 0.141 24 0 "[ . 1 . 2 . ]" 1
92 1 12 GLY HA2 1 13 LYS H 3.500 2.800 3.500 3.462 3.405 3.481 . 0 0 "[ . 1 . 2 . ]" 1
93 1 15 VAL HA 1 18 LYS H 2.800 . 2.800 2.880 2.861 2.915 0.115 12 0 "[ . 1 . 2 . ]" 1
94 1 19 VAL HA 1 21 GLU H 3.500 2.800 3.500 3.693 3.678 3.705 0.205 14 0 "[ . 1 . 2 . ]" 1
95 1 3 SER HB3 1 4 ALA H 2.800 . 2.800 2.402 2.330 2.506 . 0 0 "[ . 1 . 2 . ]" 1
96 1 3 SER HB2 1 4 ALA H 3.500 2.800 3.500 3.629 3.613 3.653 0.153 14 0 "[ . 1 . 2 . ]" 1
97 1 11 ILE HA 1 14 ASP H 3.500 2.800 3.500 3.569 3.554 3.582 0.082 22 0 "[ . 1 . 2 . ]" 1
98 1 11 ILE HA 1 12 GLY H 3.500 2.800 3.500 3.486 3.479 3.499 . 0 0 "[ . 1 . 2 . ]" 1
99 1 5 LYS HA 1 8 PHE H 3.500 2.800 3.500 3.603 3.575 3.621 0.121 25 0 "[ . 1 . 2 . ]" 1
100 1 5 LYS HA 1 9 ASP H 3.500 2.800 3.500 2.932 2.833 3.052 . 0 0 "[ . 1 . 2 . ]" 1
101 1 4 ALA HA 1 8 PHE H 3.500 2.800 3.500 3.261 3.128 3.316 . 0 0 "[ . 1 . 2 . ]" 1
102 1 13 LYS HA 1 17 ASP H 2.800 . 2.800 2.861 2.850 2.872 0.072 15 0 "[ . 1 . 2 . ]" 1
103 1 4 ALA HA 1 5 LYS H 2.800 . 2.800 2.833 2.802 2.849 0.049 27 0 "[ . 1 . 2 . ]" 1
104 1 20 LYS HA 1 21 GLU H 3.500 2.800 3.500 3.393 3.357 3.421 . 0 0 "[ . 1 . 2 . ]" 1
105 1 2 GLU HA 1 5 LYS H 5.000 3.500 5.000 5.011 4.867 5.038 0.038 9 0 "[ . 1 . 2 . ]" 1
106 1 7 MET HA 1 10 ARG H 3.500 2.800 3.500 3.573 3.561 3.601 0.101 8 0 "[ . 1 . 2 . ]" 1
107 1 11 ILE HA 1 13 LYS H 5.000 3.500 5.000 4.143 4.108 4.175 . 0 0 "[ . 1 . 2 . ]" 1
108 1 2 GLU HA 1 3 SER H 2.800 . 2.800 2.803 2.623 2.900 0.100 16 0 "[ . 1 . 2 . ]" 1
109 1 7 MET HA 1 8 PHE H 3.500 2.800 3.500 3.581 3.567 3.587 0.087 14 0 "[ . 1 . 2 . ]" 1
110 1 7 MET HA 1 9 ASP H 5.000 3.500 5.000 4.497 4.460 4.553 . 0 0 "[ . 1 . 2 . ]" 1
111 1 17 ASP HA 1 20 LYS H 3.500 2.800 3.500 3.548 3.518 3.575 0.075 24 0 "[ . 1 . 2 . ]" 1
112 1 3 SER HA 1 6 HIS H 3.500 2.800 3.500 3.661 3.613 3.709 0.209 15 0 "[ . 1 . 2 . ]" 1
113 1 8 PHE HA 1 11 ILE H 3.500 2.800 3.500 3.596 3.586 3.605 0.105 24 0 "[ . 1 . 2 . ]" 1
114 1 3 SER HA 1 5 LYS H 5.000 3.500 5.000 3.765 3.712 3.803 . 0 0 "[ . 1 . 2 . ]" 1
115 1 8 PHE HA 1 10 ARG H 5.000 3.500 5.000 4.613 4.577 4.673 . 0 0 "[ . 1 . 2 . ]" 1
116 1 17 ASP HA 1 18 LYS H 3.500 2.800 3.500 3.579 3.563 3.593 0.093 12 0 "[ . 1 . 2 . ]" 1
117 1 6 HIS HA 1 8 PHE H 5.000 3.500 5.000 4.688 4.638 4.772 . 0 0 "[ . 1 . 2 . ]" 1
118 1 14 ASP HA 1 16 TYR H 3.500 2.800 3.500 3.739 3.730 3.745 0.245 4 0 "[ . 1 . 2 . ]" 1
119 1 6 HIS HA 1 10 ARG H 3.500 2.800 3.500 3.659 3.638 3.686 0.186 13 0 "[ . 1 . 2 . ]" 1
120 1 9 ASP HA 1 13 LYS H 5.000 3.500 5.000 5.034 5.022 5.056 0.056 8 0 "[ . 1 . 2 . ]" 1
121 1 16 TYR HA 1 16 TYR QE 2.800 . 4.800 4.572 4.533 4.601 . 0 0 "[ . 1 . 2 . ]" 1
122 1 16 TYR HA 1 16 TYR QD 2.800 . 4.800 2.753 2.681 2.787 . 0 0 "[ . 1 . 2 . ]" 1
123 1 16 TYR QD 1 17 ASP HA 2.800 . 4.800 3.913 3.828 4.023 . 0 0 "[ . 1 . 2 . ]" 1
124 1 8 PHE HA 1 8 PHE QE 2.800 . 4.800 4.520 4.474 4.538 . 0 0 "[ . 1 . 2 . ]" 1
125 1 6 HIS HA 1 6 HIS HD2 2.800 . 2.800 2.491 2.156 2.822 0.022 15 0 "[ . 1 . 2 . ]" 1
126 1 3 SER HA 1 3 SER HB2 2.800 . 2.800 2.551 2.532 2.580 . 0 0 "[ . 1 . 2 . ]" 1
127 1 3 SER HA 1 3 SER HB3 2.800 . 2.800 3.001 2.999 3.004 0.204 14 0 "[ . 1 . 2 . ]" 1
128 1 5 LYS HA 1 8 PHE HB2 2.800 . 2.800 2.671 2.633 2.715 . 0 0 "[ . 1 . 2 . ]" 1
129 1 4 ALA HA 1 8 PHE HB2 3.500 2.800 3.500 3.566 3.541 3.617 0.117 8 0 "[ . 1 . 2 . ]" 1
130 1 11 ILE HA 1 14 ASP HB2 3.500 2.800 3.500 3.561 3.538 3.580 0.080 8 0 "[ . 1 . 2 . ]" 1
131 1 11 ILE HA 1 14 ASP HB3 2.800 . 2.800 2.632 2.596 2.728 . 0 0 "[ . 1 . 2 . ]" 1
132 1 5 LYS HA 1 8 PHE HB3 3.500 2.800 3.500 3.584 3.562 3.603 0.103 24 0 "[ . 1 . 2 . ]" 1
133 1 3 SER HA 1 6 HIS QB 2.800 . 3.800 2.556 2.404 2.805 . 0 0 "[ . 1 . 2 . ]" 1
134 1 8 PHE HA 1 8 PHE HB2 2.800 . 2.800 3.018 3.008 3.024 0.224 14 0 "[ . 1 . 2 . ]" 1
135 1 8 PHE HA 1 8 PHE HB3 2.800 . 2.800 2.805 2.788 2.829 0.029 8 0 "[ . 1 . 2 . ]" 1
136 1 17 ASP HA 1 17 ASP HB2 2.800 . 2.800 2.567 2.535 2.609 . 0 0 "[ . 1 . 2 . ]" 1
137 1 9 ASP HA 1 9 ASP HB2 2.800 . 2.800 2.518 2.497 2.534 . 0 0 "[ . 1 . 2 . ]" 1
138 1 14 ASP HA 1 14 ASP HB2 2.800 . 2.800 2.663 2.650 2.677 . 0 0 "[ . 1 . 2 . ]" 1
139 1 17 ASP HA 1 17 ASP HB3 2.800 . 2.800 3.017 3.012 3.023 0.223 21 0 "[ . 1 . 2 . ]" 1
140 1 14 ASP HA 1 14 ASP HB3 2.800 . 2.800 3.022 3.020 3.024 0.224 10 0 "[ . 1 . 2 . ]" 1
141 1 2 GLU HA 1 2 GLU QG 2.800 . 3.800 2.506 2.362 3.135 . 0 0 "[ . 1 . 2 . ]" 1
142 1 21 GLU HA 1 21 GLU QG 3.500 2.800 4.500 2.674 2.431 3.058 0.369 14 0 "[ . 1 . 2 . ]" 1
143 1 15 VAL HA 1 15 VAL HB 2.800 . 2.800 2.337 2.332 2.344 . 0 0 "[ . 1 . 2 . ]" 1
144 1 19 VAL HA 1 19 VAL HB 2.800 . 2.800 2.683 2.217 3.009 0.209 12 0 "[ . 1 . 2 . ]" 1
145 1 15 VAL HA 1 18 LYS QB 2.800 . 3.800 2.580 2.460 2.918 . 0 0 "[ . 1 . 2 . ]" 1
146 1 11 ILE HA 1 11 ILE HB 2.800 . 2.800 3.004 3.002 3.006 0.206 3 0 "[ . 1 . 2 . ]" 1
147 1 18 LYS HA 1 21 GLU HB3 2.800 . 2.800 2.808 2.692 2.844 0.044 8 0 "[ . 1 . 2 . ]" 1
148 1 4 ALA HA 1 7 MET QB 3.500 2.800 4.500 3.710 3.571 4.225 . 0 0 "[ . 1 . 2 . ]" 1
149 1 21 GLU HA 1 21 GLU HB2 2.800 . 2.800 2.474 2.448 2.531 . 0 0 "[ . 1 . 2 . ]" 1
150 1 21 GLU HA 1 21 GLU HB3 2.800 . 2.800 2.996 2.989 3.006 0.206 8 0 "[ . 1 . 2 . ]" 1
151 1 2 GLU HA 1 5 LYS QB 5.000 3.500 6.000 4.609 4.428 4.914 . 0 0 "[ . 1 . 2 . ]" 1
152 1 8 PHE HA 1 11 ILE HB 2.800 . 2.800 2.286 2.271 2.305 . 0 0 "[ . 1 . 2 . ]" 1
153 1 17 ASP HA 1 20 LYS QB 2.800 . 3.800 2.878 2.661 3.080 . 0 0 "[ . 1 . 2 . ]" 1
154 1 11 ILE HA 1 11 ILE HG12 2.800 . 2.800 2.564 2.557 2.568 . 0 0 "[ . 1 . 2 . ]" 1
155 1 11 ILE HA 1 11 ILE HG13 2.800 . 2.800 2.658 2.652 2.664 . 0 0 "[ . 1 . 2 . ]" 1
156 1 15 VAL HA 1 15 VAL MG1 2.800 . 3.800 2.282 2.277 2.290 . 0 0 "[ . 1 . 2 . ]" 1
157 1 15 VAL HA 1 15 VAL MG2 2.800 . 3.800 3.272 3.270 3.280 . 0 0 "[ . 1 . 2 . ]" 1
158 1 19 VAL HA 1 19 VAL MG2 2.800 . 3.800 2.768 2.380 3.301 . 0 0 "[ . 1 . 2 . ]" 1
159 1 19 VAL HA 1 19 VAL MG1 2.800 . 3.800 2.674 2.588 2.735 . 0 0 "[ . 1 . 2 . ]" 1
160 1 11 ILE HA 1 11 ILE MG 2.800 . 3.800 2.810 2.800 2.820 . 0 0 "[ . 1 . 2 . ]" 1
161 1 11 ILE HA 1 11 ILE MD 3.500 2.800 4.500 3.868 3.866 3.869 . 0 0 "[ . 1 . 2 . ]" 1
162 1 16 TYR HA 1 19 VAL MG1 2.800 . 3.800 3.121 2.999 3.200 . 0 0 "[ . 1 . 2 . ]" 1
163 1 16 TYR HA 1 19 VAL MG2 2.800 . 3.800 2.701 2.018 3.192 . 0 0 "[ . 1 . 2 . ]" 1
164 1 8 PHE HA 1 11 ILE MG 2.800 . 3.800 3.160 3.154 3.170 . 0 0 "[ . 1 . 2 . ]" 1
165 1 8 PHE HA 1 11 ILE MD 2.800 . 3.800 2.813 2.809 2.815 . 0 0 "[ . 1 . 2 . ]" 1
166 1 11 ILE HB 1 11 ILE MD 2.800 . 3.800 2.357 2.350 2.360 . 0 0 "[ . 1 . 2 . ]" 1
167 1 11 ILE HG12 1 11 ILE MG 2.800 . 3.800 2.494 2.492 2.498 . 0 0 "[ . 1 . 2 . ]" 1
168 1 11 ILE HG13 1 11 ILE MG 2.800 . 3.800 3.291 3.290 3.291 . 0 0 "[ . 1 . 2 . ]" 1
169 1 16 TYR H 1 16 TYR QD 2.800 . 4.800 4.431 4.404 4.468 . 0 0 "[ . 1 . 2 . ]" 1
170 1 8 PHE QE 1 9 ASP H 5.000 3.500 7.000 6.594 6.586 6.613 . 0 0 "[ . 1 . 2 . ]" 1
171 1 8 PHE H 1 8 PHE QE 3.500 2.800 5.500 4.877 4.814 4.941 . 0 0 "[ . 1 . 2 . ]" 1
172 1 16 TYR QD 1 17 ASP H 2.800 . 4.800 3.725 3.673 3.814 . 0 0 "[ . 1 . 2 . ]" 1
173 1 17 ASP H 1 18 LYS H 2.800 . 2.800 2.411 2.364 2.449 . 0 0 "[ . 1 . 2 . ]" 1
174 1 3 SER H 1 5 LYS H 5.000 3.500 5.000 4.287 4.171 4.414 . 0 0 "[ . 1 . 2 . ]" 1
175 1 7 MET H 1 8 PHE H 2.800 . 2.800 2.289 2.220 2.316 . 0 0 "[ . 1 . 2 . ]" 1
176 1 16 TYR H 1 17 ASP H 2.800 . 2.800 1.798 1.781 1.819 0.019 12 0 "[ . 1 . 2 . ]" 1
177 1 3 SER H 1 4 ALA H 2.800 . 2.800 2.936 2.923 2.950 0.150 19 0 "[ . 1 . 2 . ]" 1
178 1 11 ILE H 1 12 GLY H 2.800 . 2.800 2.892 2.888 2.902 0.102 24 0 "[ . 1 . 2 . ]" 1
179 1 8 PHE H 1 9 ASP H 2.800 . 2.800 2.565 2.528 2.639 . 0 0 "[ . 1 . 2 . ]" 1
180 1 9 ASP H 1 10 ARG H 2.800 . 2.800 2.868 2.858 2.900 0.100 8 0 "[ . 1 . 2 . ]" 1
181 1 12 GLY H 1 13 LYS H 2.800 . 2.800 2.866 2.848 2.873 0.073 1 0 "[ . 1 . 2 . ]" 1
182 1 4 ALA H 1 5 LYS H 2.800 . 2.800 2.742 2.724 2.770 . 0 0 "[ . 1 . 2 . ]" 1
183 1 5 LYS H 1 6 HIS H 2.800 . 2.800 1.825 1.789 1.861 0.011 14 0 "[ . 1 . 2 . ]" 1
184 1 13 LYS H 1 14 ASP H 2.800 . 2.800 2.557 2.533 2.576 . 0 0 "[ . 1 . 2 . ]" 1
185 1 10 ARG H 1 11 ILE H 2.800 . 2.800 2.908 2.890 2.918 0.118 3 0 "[ . 1 . 2 . ]" 1
186 1 18 LYS H 1 19 VAL H 2.800 . 2.800 2.516 2.348 2.649 . 0 0 "[ . 1 . 2 . ]" 1
187 1 20 LYS H 1 21 GLU H 2.800 . 2.800 2.878 2.827 2.942 0.142 21 0 "[ . 1 . 2 . ]" 1
188 1 19 VAL H 1 20 LYS H 2.800 . 2.800 2.345 2.329 2.366 . 0 0 "[ . 1 . 2 . ]" 1
189 1 14 ASP H 1 15 VAL H 2.800 . 2.800 2.054 2.035 2.082 . 0 0 "[ . 1 . 2 . ]" 1
190 1 7 MET H 1 9 ASP H 3.500 2.800 3.500 3.623 3.571 3.644 0.144 26 0 "[ . 1 . 2 . ]" 1
191 1 2 GLU HA 1 4 ALA H 5.000 3.500 5.000 4.974 4.804 5.028 0.028 9 0 "[ . 1 . 2 . ]" 1
192 1 4 ALA HA 1 6 HIS H 3.500 2.800 3.500 3.641 3.595 3.667 0.167 27 0 "[ . 1 . 2 . ]" 1
193 1 5 LYS HA 1 7 MET H 5.000 3.500 5.000 4.310 4.171 4.369 . 0 0 "[ . 1 . 2 . ]" 1
194 1 13 LYS HA 1 15 VAL H 5.000 3.500 5.000 4.422 4.362 4.479 . 0 0 "[ . 1 . 2 . ]" 1
195 1 17 ASP HA 1 19 VAL H 3.500 2.800 3.500 3.727 3.683 3.790 0.290 10 0 "[ . 1 . 2 . ]" 1
196 1 7 MET HA 1 11 ILE H 3.500 2.800 3.500 3.650 3.643 3.659 0.159 13 0 "[ . 1 . 2 . ]" 1
197 1 8 PHE HA 1 12 GLY H 3.500 2.800 3.500 3.556 3.544 3.567 0.067 26 0 "[ . 1 . 2 . ]" 1
198 1 10 ARG HA 1 14 ASP H 5.000 3.500 5.000 4.923 4.818 4.943 . 0 0 "[ . 1 . 2 . ]" 1
199 1 11 ILE HA 1 15 VAL H 3.500 2.800 3.500 3.041 2.947 3.162 . 0 0 "[ . 1 . 2 . ]" 1
200 1 14 ASP HA 1 18 LYS H 3.500 2.800 3.500 3.617 3.605 3.632 0.132 24 0 "[ . 1 . 2 . ]" 1
201 1 15 VAL HA 1 19 VAL H 3.500 2.800 3.500 3.574 3.552 3.599 0.099 2 0 "[ . 1 . 2 . ]" 1
202 1 16 TYR HA 1 20 LYS H 3.500 2.800 3.500 3.623 3.559 3.720 0.220 21 0 "[ . 1 . 2 . ]" 1
203 1 17 ASP HA 1 21 GLU H 5.000 3.500 5.000 4.594 4.357 4.788 . 0 0 "[ . 1 . 2 . ]" 1
204 1 4 ALA HA 1 7 MET H 3.500 2.800 3.500 3.544 3.296 3.625 0.125 27 0 "[ . 1 . 2 . ]" 1
205 1 6 HIS HA 1 9 ASP H 3.500 2.800 3.500 3.548 3.521 3.589 0.089 20 0 "[ . 1 . 2 . ]" 1
206 1 10 ARG HA 1 13 LYS H 3.500 2.800 3.500 3.612 3.556 3.628 0.128 26 0 "[ . 1 . 2 . ]" 1
207 1 13 LYS HA 1 16 TYR H 3.500 2.800 3.500 3.683 3.665 3.697 0.197 7 0 "[ . 1 . 2 . ]" 1
208 1 16 TYR HA 1 19 VAL H 3.500 2.800 3.500 3.508 3.489 3.526 0.026 12 0 "[ . 1 . 2 . ]" 1
209 1 16 TYR H 1 16 TYR HA 3.500 2.800 3.500 3.017 3.007 3.027 . 0 0 "[ . 1 . 2 . ]" 1
210 1 14 ASP H 1 14 ASP HA 3.500 2.800 3.500 2.999 2.991 3.008 . 0 0 "[ . 1 . 2 . ]" 1
211 1 19 VAL H 1 19 VAL HB 3.500 2.800 3.500 3.079 2.595 3.765 0.265 2 0 "[ . 1 . 2 . ]" 1
212 1 19 VAL H 1 19 VAL MG1 3.500 2.800 4.500 3.318 2.511 3.888 0.289 10 0 "[ . 1 . 2 . ]" 1
213 1 19 VAL H 1 19 VAL MG2 3.500 2.800 4.500 2.866 2.654 3.010 0.146 21 0 "[ . 1 . 2 . ]" 1
214 1 7 MET HA 1 10 ARG QB 5.000 3.500 6.000 2.884 2.666 4.280 0.834 26 27 "[******* *******-******* *+***]" 1
215 1 12 GLY HA2 1 14 ASP H 5.000 3.500 5.000 4.448 4.417 4.473 . 0 0 "[ . 1 . 2 . ]" 1
216 1 12 GLY HA3 1 14 ASP H 5.000 3.500 5.000 4.870 4.847 4.900 . 0 0 "[ . 1 . 2 . ]" 1
217 1 12 GLY HA2 1 15 VAL H 5.000 3.500 5.000 5.115 5.105 5.122 0.122 26 0 "[ . 1 . 2 . ]" 1
218 1 14 ASP H 1 16 TYR HA 5.000 3.500 5.000 5.287 5.269 5.300 0.300 1 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 4
_Distance_constraint_stats_list.Viol_count 29
_Distance_constraint_stats_list.Viol_total 135.516
_Distance_constraint_stats_list.Viol_max 0.175
_Distance_constraint_stats_list.Viol_rms 0.0707
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0403
_Distance_constraint_stats_list.Viol_average_violations_only 0.1611
_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 3 SER 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 6 HIS 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 7 MET 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 10 ARG 4.673 0.175 20 0 "[ . 1 . 2 . ]"
1 14 ASP 4.673 0.175 20 0 "[ . 1 . 2 . ]"
1 18 LYS 0.000 0.000 . 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 3 SER O 1 7 MET H . . 2.500 1.972 1.935 2.025 . 0 0 "[ . 1 . 2 . ]" 2
2 1 6 HIS O 1 10 ARG H . . 2.500 2.128 2.088 2.164 . 0 0 "[ . 1 . 2 . ]" 2
3 1 10 ARG O 1 14 ASP H . . 2.500 2.661 2.604 2.675 0.175 20 0 "[ . 1 . 2 . ]" 2
4 1 14 ASP O 1 18 LYS H . . 2.500 1.938 1.915 1.963 . 0 0 "[ . 1 . 2 . ]" 2
stop_
save_
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