NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
594727 |
2mua   |
25204 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mua
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 176
_Distance_constraint_stats_list.Viol_count 53
_Distance_constraint_stats_list.Viol_total 6.957
_Distance_constraint_stats_list.Viol_max 0.800
_Distance_constraint_stats_list.Viol_rms 0.1168
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0395
_Distance_constraint_stats_list.Viol_average_violations_only 0.1313
_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 TYR 0.000 0.000 . 0 "[ ]"
1 2 LEU 0.000 0.000 . 0 "[ ]"
1 3 GLY 0.330 0.235 1 0 "[ ]"
1 4 ARG 0.839 0.782 1 1 [+]
1 5 SER 0.688 0.282 1 0 "[ ]"
1 6 GLY 0.552 0.297 1 0 "[ ]"
1 7 GLY 0.033 0.033 1 0 "[ ]"
1 8 ASP 0.268 0.108 1 0 "[ ]"
1 9 ILE 0.731 0.297 1 0 "[ ]"
1 10 ILE 1.152 0.800 1 1 [+]
1 11 LYS 0.168 0.078 1 0 "[ ]"
1 12 LYS 0.370 0.137 1 0 "[ ]"
1 13 MET 0.545 0.228 1 0 "[ ]"
1 14 GLN 0.277 0.091 1 0 "[ ]"
1 15 THR 1.639 0.657 1 1 [+]
1 16 LEU 0.737 0.657 1 1 [+]
1 17 TRP 0.508 0.183 1 0 "[ ]"
1 18 ASP 0.706 0.183 1 0 "[ ]"
1 19 GLU 0.383 0.097 1 0 "[ ]"
1 20 ILE 0.099 0.082 1 0 "[ ]"
1 21 MET 0.000 0.000 . 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 1 TYR HA 1 2 LEU H 2.800 . 2.800 2.102 2.102 2.102 . 0 0 "[ ]" 1
2 1 8 ASP H 1 8 ASP HA 2.800 . 2.800 2.908 2.908 2.908 0.108 1 0 "[ ]" 1
3 1 8 ASP HA 1 9 ILE H 3.500 2.800 3.500 3.600 3.600 3.600 0.100 1 0 "[ ]" 1
4 1 8 ASP HA 1 11 LYS H 5.000 3.500 5.000 3.528 3.528 3.528 . 0 0 "[ ]" 1
5 1 15 THR H 1 15 THR HA 3.500 2.800 3.500 2.973 2.973 2.973 . 0 0 "[ ]" 1
6 1 15 THR HA 1 16 LEU H 3.500 2.800 3.500 3.520 3.520 3.520 0.020 1 0 "[ ]" 1
7 1 17 TRP HE3 1 18 ASP HA 5.000 3.500 5.000 4.430 4.430 4.430 . 0 0 "[ ]" 1
8 1 1 TYR HA 1 1 TYR QD 3.500 2.800 5.500 2.825 2.825 2.825 . 0 0 "[ ]" 1
9 1 17 TRP HA 1 17 TRP HD1 3.500 2.800 3.500 3.462 3.462 3.462 . 0 0 "[ ]" 1
10 1 14 GLN HA 1 17 TRP HE3 5.000 3.500 5.000 3.485 3.485 3.485 0.015 1 0 "[ ]" 1
11 1 17 TRP HA 1 17 TRP HE3 5.000 3.500 5.000 4.858 4.858 4.858 . 0 0 "[ ]" 1
12 1 2 LEU HA 1 3 GLY H 2.800 . 2.800 2.113 2.113 2.113 . 0 0 "[ ]" 1
13 1 11 LYS H 1 11 LYS HA 3.500 2.800 3.500 2.892 2.892 2.892 . 0 0 "[ ]" 1
14 1 3 GLY H 1 3 GLY HA2 3.500 2.800 3.500 2.565 2.565 2.565 0.235 1 0 "[ ]" 1
15 1 3 GLY H 1 3 GLY HA3 2.800 . 2.800 2.896 2.896 2.896 0.096 1 0 "[ ]" 1
16 1 10 ILE H 1 10 ILE HA 2.800 . 2.800 2.801 2.801 2.801 0.001 1 0 "[ ]" 1
17 1 9 ILE HA 1 10 ILE H 5.000 3.500 5.000 3.592 3.592 3.592 . 0 0 "[ ]" 1
18 1 7 GLY QA 1 10 ILE H 5.000 3.500 6.000 4.287 4.287 4.287 . 0 0 "[ ]" 1
19 1 9 ILE H 1 9 ILE HA 3.500 2.800 3.500 2.897 2.897 2.897 . 0 0 "[ ]" 1
20 1 6 GLY QA 1 9 ILE H 5.000 3.500 6.000 3.890 3.890 3.890 . 0 0 "[ ]" 1
21 1 21 MET H 1 21 MET HA 3.500 2.800 3.500 2.982 2.982 2.982 . 0 0 "[ ]" 1
22 1 13 MET HA 1 16 LEU H 3.500 2.800 3.500 3.527 3.527 3.527 0.027 1 0 "[ ]" 1
23 1 2 LEU H 1 2 LEU HA 2.800 . 2.800 2.307 2.307 2.307 . 0 0 "[ ]" 1
24 1 5 SER H 1 5 SER HA 2.800 . 2.800 2.951 2.951 2.951 0.151 1 0 "[ ]" 1
25 1 13 MET HA 1 14 GLN H 3.500 2.800 3.500 3.555 3.555 3.555 0.055 1 0 "[ ]" 1
26 1 10 ILE HA 1 13 MET H 5.000 3.500 5.000 3.556 3.556 3.556 . 0 0 "[ ]" 1
27 1 9 ILE HA 1 13 MET H 5.000 3.500 5.000 4.108 4.108 4.108 . 0 0 "[ ]" 1
28 1 10 ILE HA 1 14 GLN H 5.000 3.500 5.000 3.897 3.897 3.897 . 0 0 "[ ]" 1
29 1 9 ILE HA 1 12 LYS H 3.500 2.800 3.500 3.586 3.586 3.586 0.086 1 0 "[ ]" 1
30 1 18 ASP H 1 18 ASP HA 2.800 . 2.800 2.867 2.867 2.867 0.067 1 0 "[ ]" 1
31 1 13 MET H 1 13 MET HA 3.500 2.800 3.500 2.903 2.903 2.903 . 0 0 "[ ]" 1
32 1 4 ARG HA 1 5 SER H 2.800 . 2.800 2.426 2.426 2.426 . 0 0 "[ ]" 1
33 1 4 ARG H 1 4 ARG HA 2.800 . 2.800 2.325 2.325 2.325 . 0 0 "[ ]" 1
34 1 17 TRP HA 1 20 ILE H 3.500 2.800 3.500 3.517 3.517 3.517 0.017 1 0 "[ ]" 1
35 1 19 GLU HA 1 20 ILE H 3.500 2.800 3.500 3.582 3.582 3.582 0.082 1 0 "[ ]" 1
36 1 19 GLU H 1 19 GLU HA 3.500 2.800 3.500 2.897 2.897 2.897 . 0 0 "[ ]" 1
37 1 16 LEU HA 1 19 GLU H 5.000 3.500 5.000 4.617 4.617 4.617 . 0 0 "[ ]" 1
38 1 20 ILE H 1 20 ILE HA 3.500 2.800 3.500 2.924 2.924 2.924 . 0 0 "[ ]" 1
39 1 20 ILE HA 1 21 MET H 5.000 3.500 5.000 3.602 3.602 3.602 . 0 0 "[ ]" 1
40 1 6 GLY QA 1 7 GLY H 2.800 . 3.800 2.675 2.675 2.675 . 0 0 "[ ]" 1
41 1 12 LYS H 1 12 LYS HA 2.800 . 2.800 2.937 2.937 2.937 0.137 1 0 "[ ]" 1
42 1 14 GLN H 1 14 GLN HA 2.800 . 2.800 2.785 2.785 2.785 . 0 0 "[ ]" 1
43 1 16 LEU H 1 16 LEU HA 2.800 . 2.800 2.819 2.819 2.819 0.019 1 0 "[ ]" 1
44 1 17 TRP H 1 17 TRP HA 3.500 2.800 3.500 2.940 2.940 2.940 . 0 0 "[ ]" 1
45 1 17 TRP HA 1 18 ASP H 3.500 2.800 3.500 3.541 3.541 3.541 0.041 1 0 "[ ]" 1
46 1 11 LYS HA 1 12 LYS H 3.500 2.800 3.500 3.578 3.578 3.578 0.078 1 0 "[ ]" 1
47 1 7 GLY QA 1 8 ASP H 2.800 . 3.800 2.683 2.683 2.683 . 0 0 "[ ]" 1
48 1 12 LYS HA 1 13 MET H 3.500 2.800 3.500 3.556 3.556 3.556 0.056 1 0 "[ ]" 1
49 1 6 GLY QA 1 10 ILE H 5.000 3.500 6.000 4.305 4.305 4.305 . 0 0 "[ ]" 1
50 1 15 THR HB 1 18 ASP H 5.000 3.500 5.000 5.158 5.158 5.158 0.158 1 0 "[ ]" 1
51 1 14 GLN HA 1 18 ASP H 5.000 3.500 5.000 4.616 4.616 4.616 . 0 0 "[ ]" 1
52 1 5 SER H 1 5 SER QB 3.500 2.800 4.500 2.518 2.518 2.518 0.282 1 0 "[ ]" 1
53 1 11 LYS HA 1 14 GLN H 5.000 3.500 5.000 3.995 3.995 3.995 . 0 0 "[ ]" 1
54 1 15 THR HB 1 16 LEU H 5.000 3.500 5.000 4.366 4.366 4.366 . 0 0 "[ ]" 1
55 1 15 THR HB 1 19 GLU H 5.000 3.500 5.000 5.068 5.068 5.068 0.068 1 0 "[ ]" 1
56 1 15 THR H 1 15 THR HB 2.800 . 2.800 2.791 2.791 2.791 . 0 0 "[ ]" 1
57 1 12 LYS HA 1 16 LEU H 5.000 3.500 5.000 4.062 4.062 4.062 . 0 0 "[ ]" 1
58 1 17 TRP H 1 17 TRP QB 2.800 . 3.800 3.165 3.165 3.165 . 0 0 "[ ]" 1
59 1 17 TRP QB 1 18 ASP H 5.000 3.500 6.000 3.317 3.317 3.317 0.183 1 0 "[ ]" 1
60 1 18 ASP HB2 1 19 GLU H 5.000 3.500 5.000 3.770 3.770 3.770 . 0 0 "[ ]" 1
61 1 17 TRP QB 1 17 TRP HE3 2.800 . 3.800 2.364 2.364 2.364 . 0 0 "[ ]" 1
62 1 17 TRP QB 1 17 TRP HD1 2.800 . 3.800 2.889 2.889 2.889 . 0 0 "[ ]" 1
63 1 1 TYR QB 1 1 TYR QD 2.800 . 5.800 2.210 2.210 2.210 . 0 0 "[ ]" 1
64 1 1 TYR QB 1 1 TYR QE 5.000 3.500 8.000 3.993 3.993 3.993 . 0 0 "[ ]" 1
65 1 1 TYR QB 1 2 LEU H 3.500 2.800 4.500 3.407 3.407 3.407 . 0 0 "[ ]" 1
66 1 13 MET H 1 13 MET HG2 3.500 2.800 3.500 3.547 3.547 3.547 0.047 1 0 "[ ]" 1
67 1 18 ASP H 1 18 ASP HB2 2.800 . 2.800 2.692 2.692 2.692 . 0 0 "[ ]" 1
68 1 4 ARG QD 1 4 ARG QH1 3.500 2.800 5.500 2.018 2.018 2.018 0.782 1 1 [+] 1
69 1 18 ASP H 1 18 ASP HB3 3.500 2.800 3.500 2.912 2.912 2.912 . 0 0 "[ ]" 1
70 1 18 ASP HB3 1 19 GLU H 2.800 . 2.800 2.456 2.456 2.456 . 0 0 "[ ]" 1
71 1 19 GLU H 1 19 GLU HG2 3.500 2.800 3.500 3.586 3.586 3.586 0.086 1 0 "[ ]" 1
72 1 19 GLU H 1 19 GLU HG3 3.500 2.800 3.500 2.703 2.703 2.703 0.097 1 0 "[ ]" 1
73 1 19 GLU H 1 19 GLU HB2 2.800 . 2.800 2.432 2.432 2.432 . 0 0 "[ ]" 1
74 1 13 MET H 1 13 MET HG3 3.500 2.800 3.500 2.741 2.741 2.741 0.059 1 0 "[ ]" 1
75 1 14 GLN H 1 14 GLN HG2 3.500 2.800 3.500 2.782 2.782 2.782 0.018 1 0 "[ ]" 1
76 1 14 GLN H 1 14 GLN HG3 5.000 3.500 5.000 3.885 3.885 3.885 . 0 0 "[ ]" 1
77 1 14 GLN H 1 14 GLN HB3 5.000 3.500 5.000 3.565 3.565 3.565 . 0 0 "[ ]" 1
78 1 14 GLN H 1 14 GLN HB2 2.800 . 2.800 2.315 2.315 2.315 . 0 0 "[ ]" 1
79 1 13 MET H 1 13 MET QB 3.500 2.800 4.500 2.572 2.572 2.572 0.228 1 0 "[ ]" 1
80 1 19 GLU HB3 1 20 ILE H 5.000 3.500 5.000 3.636 3.636 3.636 . 0 0 "[ ]" 1
81 1 19 GLU H 1 19 GLU HB3 5.000 3.500 5.000 3.615 3.615 3.615 . 0 0 "[ ]" 1
82 1 14 GLN HB2 1 15 THR H 2.800 . 2.800 2.639 2.639 2.639 . 0 0 "[ ]" 1
83 1 14 GLN HB3 1 15 THR H 2.800 . 2.800 2.891 2.891 2.891 0.091 1 0 "[ ]" 1
84 1 12 LYS QB 1 13 MET H 2.800 . 3.800 2.937 2.937 2.937 . 0 0 "[ ]" 1
85 1 12 LYS H 1 12 LYS QB 2.800 . 3.800 2.456 2.456 2.456 . 0 0 "[ ]" 1
86 1 19 GLU HB2 1 20 ILE H 3.500 2.800 3.500 2.947 2.947 2.947 . 0 0 "[ ]" 1
87 1 9 ILE H 1 9 ILE HB 2.800 . 2.800 2.304 2.304 2.304 . 0 0 "[ ]" 1
88 1 9 ILE HB 1 10 ILE H 2.800 . 2.800 2.767 2.767 2.767 . 0 0 "[ ]" 1
89 1 11 LYS H 1 11 LYS QB 2.800 . 3.800 2.487 2.487 2.487 . 0 0 "[ ]" 1
90 1 4 ARG H 1 4 ARG HB3 3.500 2.800 3.500 2.997 2.997 2.997 . 0 0 "[ ]" 1
91 1 16 LEU QB 1 17 TRP H 2.800 . 3.800 2.339 2.339 2.339 . 0 0 "[ ]" 1
92 1 16 LEU QB 1 18 ASP H 5.000 3.500 6.000 4.453 4.453 4.453 . 0 0 "[ ]" 1
93 1 20 ILE H 1 20 ILE HG12 5.000 3.500 5.000 3.825 3.825 3.825 . 0 0 "[ ]" 1
94 1 21 MET H 1 21 MET HB2 2.800 . 2.800 2.446 2.446 2.446 . 0 0 "[ ]" 1
95 1 21 MET H 1 21 MET HG3 3.500 2.800 3.500 3.198 3.198 3.198 . 0 0 "[ ]" 1
96 1 21 MET H 1 21 MET HG2 5.000 3.500 5.000 4.170 4.170 4.170 . 0 0 "[ ]" 1
97 1 4 ARG H 1 4 ARG QG 5.000 3.500 6.000 3.443 3.443 3.443 0.057 1 0 "[ ]" 1
98 1 9 ILE H 1 9 ILE HG12 2.800 . 2.800 2.688 2.688 2.688 . 0 0 "[ ]" 1
99 1 2 LEU H 1 2 LEU QB 2.800 . 3.800 3.055 3.055 3.055 . 0 0 "[ ]" 1
100 1 16 LEU H 1 16 LEU QB 2.800 . 3.800 2.215 2.215 2.215 . 0 0 "[ ]" 1
101 1 16 LEU H 1 16 LEU HG 3.500 2.800 3.500 3.230 3.230 3.230 . 0 0 "[ ]" 1
102 1 20 ILE H 1 20 ILE HB 2.800 . 2.800 2.485 2.485 2.485 . 0 0 "[ ]" 1
103 1 4 ARG HB3 1 5 SER H 5.000 3.500 5.000 4.602 4.602 4.602 . 0 0 "[ ]" 1
104 1 21 MET H 1 21 MET HB3 5.000 3.500 5.000 3.625 3.625 3.625 . 0 0 "[ ]" 1
105 1 10 ILE H 1 10 ILE HG12 5.000 3.500 5.000 4.042 4.042 4.042 . 0 0 "[ ]" 1
106 1 16 LEU QB 1 17 TRP HZ2 5.000 3.500 6.000 5.351 5.351 5.351 . 0 0 "[ ]" 1
107 1 16 LEU QB 1 17 TRP HD1 2.800 . 3.800 2.629 2.629 2.629 . 0 0 "[ ]" 1
108 1 10 ILE H 1 10 ILE MD 3.500 2.800 4.500 2.000 2.000 2.000 0.800 1 1 [+] 1
109 1 10 ILE H 1 10 ILE MG 3.500 2.800 4.500 3.876 3.876 3.876 . 0 0 "[ ]" 1
110 1 9 ILE MG 1 10 ILE H 3.500 2.800 4.500 2.817 2.817 2.817 . 0 0 "[ ]" 1
111 1 9 ILE H 1 9 ILE MD 5.000 3.500 6.000 4.040 4.040 4.040 . 0 0 "[ ]" 1
112 1 9 ILE H 1 9 ILE MG 5.000 3.500 6.000 3.796 3.796 3.796 . 0 0 "[ ]" 1
113 1 16 LEU H 1 16 LEU MD2 5.000 3.500 6.000 4.253 4.253 4.253 . 0 0 "[ ]" 1
114 1 16 LEU H 1 16 LEU MD1 5.000 3.500 6.000 3.784 3.784 3.784 . 0 0 "[ ]" 1
115 1 20 ILE H 1 20 ILE MD 3.500 2.800 4.500 3.726 3.726 3.726 . 0 0 "[ ]" 1
116 1 20 ILE H 1 20 ILE MG 3.500 2.800 4.500 3.881 3.881 3.881 . 0 0 "[ ]" 1
117 1 20 ILE MG 1 21 MET H 3.500 2.800 4.500 3.185 3.185 3.185 . 0 0 "[ ]" 1
118 1 20 ILE H 1 20 ILE HG13 2.800 . 2.800 2.533 2.533 2.533 . 0 0 "[ ]" 1
119 1 15 THR H 1 15 THR MG 3.500 2.800 4.500 2.223 2.223 2.223 0.577 1 1 [+] 1
120 1 15 THR MG 1 16 LEU H 5.000 3.500 6.000 2.843 2.843 2.843 0.657 1 1 [+] 1
121 1 9 ILE H 1 9 ILE HG13 5.000 3.500 5.000 3.622 3.622 3.622 . 0 0 "[ ]" 1
122 1 10 ILE H 1 10 ILE HG13 3.500 2.800 3.500 3.511 3.511 3.511 0.011 1 0 "[ ]" 1
123 1 2 LEU H 1 2 LEU MD2 5.000 3.500 6.000 3.968 3.968 3.968 . 0 0 "[ ]" 1
124 1 2 LEU H 1 2 LEU MD1 5.000 3.500 6.000 4.769 4.769 4.769 . 0 0 "[ ]" 1
125 1 16 LEU QB 1 17 TRP HE1 5.000 3.500 6.000 3.698 3.698 3.698 . 0 0 "[ ]" 1
126 1 17 TRP H 1 17 TRP HD1 2.800 . 2.800 2.829 2.829 2.829 0.029 1 0 "[ ]" 1
127 1 17 TRP HD1 1 18 ASP H 5.000 3.500 5.000 5.173 5.173 5.173 0.173 1 0 "[ ]" 1
128 1 17 TRP H 1 17 TRP HE3 5.000 3.500 5.000 3.946 3.946 3.946 . 0 0 "[ ]" 1
129 1 17 TRP HE3 1 18 ASP H 3.500 2.800 3.500 3.536 3.536 3.536 0.036 1 0 "[ ]" 1
130 1 3 GLY H 1 4 ARG H 3.500 2.800 3.500 3.076 3.076 3.076 . 0 0 "[ ]" 1
131 1 2 LEU H 1 3 GLY H 3.500 2.800 3.500 3.227 3.227 3.227 . 0 0 "[ ]" 1
132 1 11 LYS H 1 12 LYS H 2.800 . 2.800 2.813 2.813 2.813 0.013 1 0 "[ ]" 1
133 1 9 ILE H 1 10 ILE H 2.800 . 2.800 3.020 3.020 3.020 0.220 1 0 "[ ]" 1
134 1 8 ASP H 1 10 ILE H 5.000 3.500 5.000 4.952 4.952 4.952 . 0 0 "[ ]" 1
135 1 8 ASP H 1 9 ILE H 2.800 . 2.800 2.828 2.828 2.828 0.028 1 0 "[ ]" 1
136 1 7 GLY H 1 8 ASP H 2.800 . 2.800 2.833 2.833 2.833 0.033 1 0 "[ ]" 1
137 1 7 GLY H 1 9 ILE H 5.000 3.500 5.000 4.349 4.349 4.349 . 0 0 "[ ]" 1
138 1 12 LYS H 1 13 MET H 2.800 . 2.800 2.693 2.693 2.693 . 0 0 "[ ]" 1
139 1 14 GLN H 1 15 THR H 3.500 2.800 3.500 3.152 3.152 3.152 . 0 0 "[ ]" 1
140 1 16 LEU H 1 17 TRP H 3.500 2.800 3.500 2.908 2.908 2.908 . 0 0 "[ ]" 1
141 1 16 LEU H 1 18 ASP H 5.000 3.500 5.000 3.934 3.934 3.934 . 0 0 "[ ]" 1
142 1 18 ASP H 1 19 GLU H 3.500 2.800 3.500 2.917 2.917 2.917 . 0 0 "[ ]" 1
143 1 4 ARG H 1 5 SER H 3.500 2.800 3.500 3.206 3.206 3.206 . 0 0 "[ ]" 1
144 1 19 GLU H 1 20 ILE H 3.500 2.800 3.500 2.857 2.857 2.857 . 0 0 "[ ]" 1
145 1 5 SER H 1 6 GLY H 3.500 2.800 3.500 2.793 2.793 2.793 0.007 1 0 "[ ]" 1
146 1 13 MET H 1 14 GLN H 3.500 2.800 3.500 2.785 2.785 2.785 0.015 1 0 "[ ]" 1
147 1 17 TRP H 1 18 ASP H 2.800 . 2.800 2.650 2.650 2.650 . 0 0 "[ ]" 1
148 1 18 ASP H 1 20 ILE H 5.000 3.500 5.000 4.311 4.311 4.311 . 0 0 "[ ]" 1
149 1 17 TRP H 1 19 GLU H 5.000 3.500 5.000 4.729 4.729 4.729 . 0 0 "[ ]" 1
150 1 11 LYS H 1 13 MET H 5.000 3.500 5.000 4.263 4.263 4.263 . 0 0 "[ ]" 1
151 1 15 THR HA 1 15 THR HB 2.800 . 2.800 2.314 2.314 2.314 . 0 0 "[ ]" 1
152 1 18 ASP HA 1 18 ASP HB2 2.800 . 2.800 2.479 2.479 2.479 . 0 0 "[ ]" 1
153 1 14 GLN HA 1 17 TRP QB 5.000 3.500 6.000 5.239 5.239 5.239 . 0 0 "[ ]" 1
154 1 15 THR HB 1 18 ASP HB2 5.000 3.500 5.000 4.556 4.556 4.556 . 0 0 "[ ]" 1
155 1 15 THR HB 1 18 ASP HB3 5.000 3.500 5.000 3.814 3.814 3.814 . 0 0 "[ ]" 1
156 1 18 ASP HA 1 18 ASP HB3 3.500 2.800 3.500 3.028 3.028 3.028 . 0 0 "[ ]" 1
157 1 8 ASP HA 1 11 LYS QB 2.800 . 3.800 2.556 2.556 2.556 . 0 0 "[ ]" 1
158 1 11 LYS HA 1 14 GLN HB2 2.800 . 2.800 2.813 2.813 2.813 0.013 1 0 "[ ]" 1
159 1 11 LYS HA 1 14 GLN HB3 5.000 3.500 5.000 4.199 4.199 4.199 . 0 0 "[ ]" 1
160 1 10 ILE HA 1 13 MET QB 3.500 2.800 4.500 2.743 2.743 2.743 0.057 1 0 "[ ]" 1
161 1 6 GLY QA 1 9 ILE HB 5.000 3.500 6.000 3.203 3.203 3.203 0.297 1 0 "[ ]" 1
162 1 7 GLY QA 1 10 ILE HB 5.000 3.500 6.000 3.660 3.660 3.660 . 0 0 "[ ]" 1
163 1 15 THR HA 1 15 THR MG 2.800 . 3.800 3.271 3.271 3.271 . 0 0 "[ ]" 1
164 1 12 LYS HA 1 15 THR H 5.000 3.500 5.000 3.626 3.626 3.626 . 0 0 "[ ]" 1
165 1 14 GLN HA 1 17 TRP H 5.000 3.500 5.000 4.611 4.611 4.611 . 0 0 "[ ]" 1
166 1 7 GLY QA 1 11 LYS H 5.000 3.500 6.000 4.441 4.441 4.441 . 0 0 "[ ]" 1
167 1 11 LYS HA 1 15 THR H 5.000 3.500 5.000 4.479 4.479 4.479 . 0 0 "[ ]" 1
168 1 13 MET HA 1 17 TRP H 5.000 3.500 5.000 4.393 4.393 4.393 . 0 0 "[ ]" 1
169 1 15 THR HA 1 19 GLU H 3.500 2.800 3.500 3.280 3.280 3.280 . 0 0 "[ ]" 1
170 1 16 LEU HA 1 20 ILE H 5.000 3.500 5.000 4.654 4.654 4.654 . 0 0 "[ ]" 1
171 1 14 GLN HA 1 16 LEU H 5.000 3.500 5.000 4.619 4.619 4.619 . 0 0 "[ ]" 1
172 1 10 ILE HA 1 11 LYS H 3.500 2.800 3.500 3.563 3.563 3.563 0.063 1 0 "[ ]" 1
173 1 14 GLN HA 1 15 THR H 3.500 2.800 3.500 3.569 3.569 3.569 0.069 1 0 "[ ]" 1
174 1 16 LEU HA 1 17 TRP H 3.500 2.800 3.500 3.514 3.514 3.514 0.014 1 0 "[ ]" 1
175 1 18 ASP HA 1 19 GLU H 3.500 2.800 3.500 3.549 3.549 3.549 0.049 1 0 "[ ]" 1
176 1 5 SER QB 1 6 GLY H 3.500 2.800 4.500 2.553 2.553 2.553 0.247 1 0 "[ ]" 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 11
_Distance_constraint_stats_list.Viol_count 3
_Distance_constraint_stats_list.Viol_total 0.120
_Distance_constraint_stats_list.Viol_max 0.087
_Distance_constraint_stats_list.Viol_rms 0.0269
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0109
_Distance_constraint_stats_list.Viol_average_violations_only 0.0400
_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 5 SER 0.000 0.000 . 0 "[ ]"
1 7 GLY 0.000 0.000 . 0 "[ ]"
1 8 ASP 0.000 0.000 . 0 "[ ]"
1 9 ILE 0.000 0.000 . 0 "[ ]"
1 10 ILE 0.000 0.000 . 0 "[ ]"
1 11 LYS 0.015 0.015 1 0 "[ ]"
1 12 LYS 0.000 0.000 . 0 "[ ]"
1 13 MET 0.087 0.087 1 0 "[ ]"
1 14 GLN 0.000 0.000 . 0 "[ ]"
1 15 THR 0.015 0.015 1 0 "[ ]"
1 16 LEU 0.018 0.018 1 0 "[ ]"
1 17 TRP 0.087 0.087 1 0 "[ ]"
1 18 ASP 0.000 0.000 . 0 "[ ]"
1 19 GLU 0.000 0.000 . 0 "[ ]"
1 20 ILE 0.018 0.018 1 0 "[ ]"
1 21 MET 0.000 0.000 . 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 17 TRP O 1 21 MET H . . 2.500 2.403 2.403 2.403 . 0 0 "[ ]" 2
2 1 16 LEU O 1 20 ILE H . . 2.500 2.518 2.518 2.518 0.018 1 0 "[ ]" 2
3 1 5 SER O 1 9 ILE H . . 2.500 2.344 2.344 2.344 . 0 0 "[ ]" 2
4 1 7 GLY O 1 11 LYS H . . 2.500 2.497 2.497 2.497 . 0 0 "[ ]" 2
5 1 8 ASP O 1 12 LYS H . . 2.500 2.155 2.155 2.155 . 0 0 "[ ]" 2
6 1 15 THR O 1 19 GLU H . . 2.500 2.136 2.136 2.136 . 0 0 "[ ]" 2
7 1 11 LYS O 1 15 THR H . . 2.500 2.515 2.515 2.515 0.015 1 0 "[ ]" 2
8 1 14 GLN O 1 18 ASP H . . 2.500 2.349 2.349 2.349 . 0 0 "[ ]" 2
9 1 12 LYS O 1 16 LEU H . . 2.500 2.144 2.144 2.144 . 0 0 "[ ]" 2
10 1 10 ILE O 1 14 GLN H . . 2.500 2.184 2.184 2.184 . 0 0 "[ ]" 2
11 1 13 MET O 1 17 TRP H . . 2.500 2.587 2.587 2.587 0.087 1 0 "[ ]" 2
stop_
save_
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