NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
384210 |
1kb7   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1kb7
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 139
_Distance_constraint_stats_list.Viol_count 16
_Distance_constraint_stats_list.Viol_total 3.118
_Distance_constraint_stats_list.Viol_max 0.379
_Distance_constraint_stats_list.Viol_rms 0.0760
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0224
_Distance_constraint_stats_list.Viol_average_violations_only 0.1949
_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 SER 0.208 0.208 1 0 "[ ]"
1 3 CYS 0.405 0.379 1 0 "[ ]"
1 4 ALA 0.026 0.026 1 0 "[ ]"
1 5 THR 0.222 0.222 1 0 "[ ]"
1 6 THR 0.000 0.000 . 0 "[ ]"
1 7 VAL 0.153 0.153 1 0 "[ ]"
1 8 ASP 0.153 0.153 1 0 "[ ]"
1 9 ALA 0.040 0.040 1 0 "[ ]"
1 10 LYS 0.000 0.000 . 0 "[ ]"
1 11 PHE 0.375 0.375 1 0 "[ ]"
1 12 ARG 0.693 0.356 1 0 "[ ]"
1 13 PRO 1.013 0.356 1 0 "[ ]"
1 14 ASN 0.253 0.253 1 0 "[ ]"
1 15 GLY 0.281 0.176 1 0 "[ ]"
1 16 CYS 0.335 0.176 1 0 "[ ]"
1 17 THR 0.159 0.097 1 0 "[ ]"
1 18 ASP 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 12 ARG QD 1 12 ARG QH2 3.300 . 5.300 3.627 3.627 3.627 . 0 0 "[ ]" 1
2 1 12 ARG QD 1 12 ARG QH1 3.300 . 5.300 1.987 1.987 1.987 . 0 0 "[ ]" 1
3 1 9 ALA HA 1 12 ARG NH1 5.000 2.300 6.500 4.602 4.602 4.602 . 0 0 "[ ]" 1
4 1 12 ARG QD 1 12 ARG NH1 2.700 . 3.700 2.525 2.525 2.525 . 0 0 "[ ]" 1
5 1 12 ARG HB3 1 12 ARG NH1 3.300 . 6.000 5.712 5.712 5.712 . 0 0 "[ ]" 1
6 1 12 ARG QG 1 12 ARG NH1 2.700 . 5.000 3.731 3.731 3.731 . 0 0 "[ ]" 1
7 1 11 PHE HA 1 11 PHE QD 2.700 . 4.700 2.819 2.819 2.819 . 0 0 "[ ]" 1
8 1 11 PHE HB3 1 11 PHE QD 2.700 . 4.700 2.416 2.416 2.416 . 0 0 "[ ]" 1
9 1 11 PHE HB2 1 11 PHE QD 2.700 . 4.700 2.526 2.526 2.526 . 0 0 "[ ]" 1
10 1 8 ASP QB 1 11 PHE QD 3.300 . 5.500 4.034 4.034 4.034 . 0 0 "[ ]" 1
11 1 7 VAL QG 1 11 PHE QD 5.000 2.300 9.900 5.951 5.951 5.951 . 0 0 "[ ]" 1
12 1 5 THR H 1 6 THR H 2.700 . 3.000 2.420 2.420 2.420 . 0 0 "[ ]" 1
13 1 10 LYS H 1 11 PHE H 2.700 . 2.700 2.608 2.608 2.608 . 0 0 "[ ]" 1
14 1 11 PHE H 1 11 PHE QD 3.300 . 5.300 4.300 4.300 4.300 . 0 0 "[ ]" 1
15 1 9 ALA MB 1 11 PHE H 6.500 . 6.500 4.510 4.510 4.510 . 0 0 "[ ]" 1
16 1 11 PHE QD 1 12 ARG H 5.000 2.300 7.000 3.299 3.299 3.299 . 0 0 "[ ]" 1
17 1 7 VAL H 1 8 ASP H 2.700 . 4.000 4.153 4.153 4.153 0.153 1 0 "[ ]" 1
18 1 15 GLY H 1 16 CYS H 2.700 . 2.800 2.558 2.558 2.558 . 0 0 "[ ]" 1
19 1 9 ALA H 1 10 LYS H 3.300 . 3.300 2.796 2.796 2.796 . 0 0 "[ ]" 1
20 1 8 ASP H 1 9 ALA H 5.000 2.300 5.000 4.258 4.258 4.258 . 0 0 "[ ]" 1
21 1 14 ASN H 1 15 GLY H 3.300 2.300 5.000 4.482 4.482 4.482 . 0 0 "[ ]" 1
22 1 3 CYS H 1 4 ALA H 2.700 . 3.100 2.828 2.828 2.828 . 0 0 "[ ]" 1
23 1 6 THR H 1 6 THR HA 2.700 . 3.100 3.037 3.037 3.037 . 0 0 "[ ]" 1
24 1 6 THR H 1 6 THR HB 2.700 . 2.700 2.627 2.627 2.627 . 0 0 "[ ]" 1
25 1 4 ALA MB 1 6 THR H 3.300 . 6.500 5.344 5.344 5.344 . 0 0 "[ ]" 1
26 1 6 THR H 1 6 THR HG1 2.700 . 4.000 2.295 2.295 2.295 . 0 0 "[ ]" 1
27 1 11 PHE H 1 11 PHE HA 2.700 . 3.100 2.960 2.960 2.960 . 0 0 "[ ]" 1
28 1 10 LYS HA 1 11 PHE H 2.700 . 3.500 3.445 3.445 3.445 . 0 0 "[ ]" 1
29 1 11 PHE H 1 11 PHE HB3 2.700 . 2.700 2.512 2.512 2.512 . 0 0 "[ ]" 1
30 1 11 PHE H 1 11 PHE HB2 2.700 . 2.700 2.603 2.603 2.603 . 0 0 "[ ]" 1
31 1 10 LYS QD 1 11 PHE H 3.300 . 3.700 2.568 2.568 2.568 . 0 0 "[ ]" 1
32 1 9 ALA HA 1 11 PHE H 5.000 2.300 5.000 4.077 4.077 4.077 . 0 0 "[ ]" 1
33 1 14 ASN HA 1 16 CYS H 5.000 2.300 5.000 3.941 3.941 3.941 . 0 0 "[ ]" 1
34 1 11 PHE HA 1 12 ARG H 2.700 . 4.000 3.619 3.619 3.619 . 0 0 "[ ]" 1
35 1 12 ARG H 1 12 ARG HA 2.700 . 3.100 2.941 2.941 2.941 . 0 0 "[ ]" 1
36 1 10 LYS HA 1 12 ARG H 5.000 2.300 5.000 4.840 4.840 4.840 . 0 0 "[ ]" 1
37 1 12 ARG H 1 13 PRO QD 5.000 2.300 5.000 4.326 4.326 4.326 . 0 0 "[ ]" 1
38 1 11 PHE HB3 1 12 ARG H 3.300 . 3.300 2.487 2.487 2.487 . 0 0 "[ ]" 1
39 1 12 ARG H 1 12 ARG QD 3.300 . 4.300 2.029 2.029 2.029 . 0 0 "[ ]" 1
40 1 11 PHE HB2 1 12 ARG H 3.300 . 4.000 3.869 3.869 3.869 . 0 0 "[ ]" 1
41 1 12 ARG H 1 12 ARG HB3 2.700 2.300 4.000 3.745 3.745 3.745 . 0 0 "[ ]" 1
42 1 12 ARG H 1 12 ARG HB2 2.700 . 2.700 2.711 2.711 2.711 0.011 1 0 "[ ]" 1
43 1 12 ARG H 1 12 ARG QG 2.700 . 3.700 3.214 3.214 3.214 . 0 0 "[ ]" 1
44 1 5 THR H 1 5 THR HA 2.700 . 3.100 3.058 3.058 3.058 . 0 0 "[ ]" 1
45 1 5 THR H 1 5 THR HB 2.700 . 2.700 2.922 2.922 2.922 0.222 1 0 "[ ]" 1
46 1 4 ALA MB 1 5 THR H 2.700 . 4.200 3.436 3.436 3.436 . 0 0 "[ ]" 1
47 1 5 THR H 1 5 THR HG1 2.700 . 4.000 2.860 2.860 2.860 . 0 0 "[ ]" 1
48 1 18 ASP H 1 18 ASP HA 2.700 . 3.100 3.026 3.026 3.026 . 0 0 "[ ]" 1
49 1 18 ASP H 1 18 ASP HB2 5.000 2.300 5.000 2.683 2.683 2.683 . 0 0 "[ ]" 1
50 1 18 ASP H 1 18 ASP HB3 2.700 . 2.700 2.616 2.616 2.616 . 0 0 "[ ]" 1
51 1 7 VAL H 1 7 VAL HA 2.700 . 3.100 2.976 2.976 2.976 . 0 0 "[ ]" 1
52 1 7 VAL H 1 7 VAL HB 2.700 . 3.300 2.695 2.695 2.695 . 0 0 "[ ]" 1
53 1 7 VAL H 1 7 VAL QG 2.700 . 5.600 2.145 2.145 2.145 . 0 0 "[ ]" 1
54 1 16 CYS H 1 16 CYS HA 2.700 . 3.100 2.982 2.982 2.982 . 0 0 "[ ]" 1
55 1 15 GLY HA3 1 16 CYS H 2.700 2.300 3.600 3.554 3.554 3.554 . 0 0 "[ ]" 1
56 1 15 GLY HA2 1 16 CYS H 2.700 . 2.800 2.976 2.976 2.976 0.176 1 0 "[ ]" 1
57 1 16 CYS H 1 16 CYS QB 2.700 . 2.700 2.644 2.644 2.644 . 0 0 "[ ]" 1
58 1 8 ASP HA 1 9 ALA H 2.700 . 2.700 2.173 2.173 2.173 . 0 0 "[ ]" 1
59 1 9 ALA H 1 9 ALA HA 2.700 . 2.900 2.940 2.940 2.940 0.040 1 0 "[ ]" 1
60 1 8 ASP QB 1 9 ALA H 2.700 . 3.700 2.940 2.940 2.940 . 0 0 "[ ]" 1
61 1 9 ALA H 1 9 ALA MB 2.700 . 4.200 2.308 2.308 2.308 . 0 0 "[ ]" 1
62 1 8 ASP HA 1 10 LYS H 3.300 2.300 5.000 4.181 4.181 4.181 . 0 0 "[ ]" 1
63 1 10 LYS H 1 10 LYS HA 2.700 . 3.100 3.009 3.009 3.009 . 0 0 "[ ]" 1
64 1 9 ALA HA 1 10 LYS H 2.700 . 4.000 3.566 3.566 3.566 . 0 0 "[ ]" 1
65 1 8 ASP QB 1 10 LYS H 5.000 2.300 6.000 2.687 2.687 2.687 . 0 0 "[ ]" 1
66 1 10 LYS H 1 10 LYS QB 2.700 . 3.700 2.863 2.863 2.863 . 0 0 "[ ]" 1
67 1 10 LYS H 1 10 LYS QD 2.700 . 3.700 3.065 3.065 3.065 . 0 0 "[ ]" 1
68 1 9 ALA MB 1 10 LYS H 3.300 . 4.800 2.753 2.753 2.753 . 0 0 "[ ]" 1
69 1 10 LYS H 1 10 LYS QG 2.700 . 3.700 2.107 2.107 2.107 . 0 0 "[ ]" 1
70 1 3 CYS HA 1 4 ALA H 2.700 . 3.600 3.626 3.626 3.626 0.026 1 0 "[ ]" 1
71 1 4 ALA H 1 4 ALA HA 2.700 . 3.100 3.027 3.027 3.027 . 0 0 "[ ]" 1
72 1 3 CYS HB2 1 4 ALA H 3.300 2.300 4.000 3.892 3.892 3.892 . 0 0 "[ ]" 1
73 1 4 ALA H 1 4 ALA MB 2.700 . 4.200 2.380 2.380 2.380 . 0 0 "[ ]" 1
74 1 2 SER H 1 2 SER HA 2.700 . 3.100 3.039 3.039 3.039 . 0 0 "[ ]" 1
75 1 2 SER H 1 2 SER HB2 3.300 2.300 4.000 3.775 3.775 3.775 . 0 0 "[ ]" 1
76 1 2 SER H 1 2 SER HB3 2.700 . 2.700 2.908 2.908 2.908 0.208 1 0 "[ ]" 1
77 1 2 SER H 1 5 THR HG1 3.300 . 4.200 3.904 3.904 3.904 . 0 0 "[ ]" 1
78 1 8 ASP H 1 8 ASP HA 2.700 . 3.100 2.988 2.988 2.988 . 0 0 "[ ]" 1
79 1 7 VAL HA 1 8 ASP H 2.700 . 2.700 2.145 2.145 2.145 . 0 0 "[ ]" 1
80 1 8 ASP H 1 8 ASP QB 2.700 . 3.700 2.986 2.986 2.986 . 0 0 "[ ]" 1
81 1 7 VAL QG 1 8 ASP H 2.700 . 5.600 3.431 3.431 3.431 . 0 0 "[ ]" 1
82 1 15 GLY H 1 15 GLY HA3 2.700 . 2.900 3.005 3.005 3.005 0.105 1 0 "[ ]" 1
83 1 15 GLY H 1 15 GLY HA2 2.700 . 3.100 2.429 2.429 2.429 . 0 0 "[ ]" 1
84 1 14 ASN HA 1 15 GLY H 2.700 . 2.700 2.126 2.126 2.126 . 0 0 "[ ]" 1
85 1 14 ASN QB 1 15 GLY H 3.300 . 4.300 3.937 3.937 3.937 . 0 0 "[ ]" 1
86 1 16 CYS HA 1 17 THR H 2.700 2.300 4.000 2.203 2.203 2.203 0.097 1 0 "[ ]" 1
87 1 17 THR H 1 17 THR HA 2.700 . 3.100 3.039 3.039 3.039 . 0 0 "[ ]" 1
88 1 17 THR H 1 17 THR HB 3.300 . 3.300 2.582 2.582 2.582 . 0 0 "[ ]" 1
89 1 16 CYS QB 1 17 THR H . 2.300 2.700 2.761 2.761 2.761 0.061 1 0 "[ ]" 1
90 1 17 THR H 1 17 THR HG1 3.300 . 3.800 2.358 2.358 2.358 . 0 0 "[ ]" 1
91 1 14 ASN H 1 14 ASN HA 2.700 . 2.700 2.953 2.953 2.953 0.253 1 0 "[ ]" 1
92 1 13 PRO HA 1 14 ASN H 2.700 . 2.700 2.269 2.269 2.269 . 0 0 "[ ]" 1
93 1 14 ASN H 1 14 ASN QB 2.700 . 3.700 2.288 2.288 2.288 . 0 0 "[ ]" 1
94 1 13 PRO HB3 1 14 ASN H 3.300 2.300 4.000 3.106 3.106 3.106 . 0 0 "[ ]" 1
95 1 13 PRO HB2 1 14 ASN H 2.700 2.300 4.200 3.461 3.461 3.461 . 0 0 "[ ]" 1
96 1 3 CYS H 1 3 CYS HA 2.700 . 3.000 2.949 2.949 2.949 . 0 0 "[ ]" 1
97 1 2 SER HA 1 3 CYS H 2.700 . 2.700 2.194 2.194 2.194 . 0 0 "[ ]" 1
98 1 2 SER HB2 1 3 CYS H 3.300 . 3.300 2.825 2.825 2.825 . 0 0 "[ ]" 1
99 1 2 SER HB3 1 3 CYS H 5.000 2.300 5.000 3.964 3.964 3.964 . 0 0 "[ ]" 1
100 1 3 CYS H 1 3 CYS HB2 2.700 . 2.700 2.657 2.657 2.657 . 0 0 "[ ]" 1
101 1 3 CYS H 1 3 CYS HB3 2.700 . 3.100 2.583 2.583 2.583 . 0 0 "[ ]" 1
102 1 3 CYS H 1 4 ALA MB 5.000 2.300 6.500 4.690 4.690 4.690 . 0 0 "[ ]" 1
103 1 16 CYS HA 1 16 CYS QB 2.700 . 2.700 2.205 2.205 2.205 . 0 0 "[ ]" 1
104 1 3 CYS HA 1 13 PRO QD 5.000 2.300 5.000 3.936 3.936 3.936 . 0 0 "[ ]" 1
105 1 3 CYS HA 1 3 CYS HB2 2.700 . 2.700 2.481 2.481 2.481 . 0 0 "[ ]" 1
106 1 3 CYS HA 1 3 CYS HB3 2.700 . 2.700 3.079 3.079 3.079 0.379 1 0 "[ ]" 1
107 1 11 PHE HA 1 11 PHE HB3 2.700 . 2.700 3.075 3.075 3.075 0.375 1 0 "[ ]" 1
108 1 11 PHE HA 1 11 PHE HB2 2.700 . 2.700 2.502 2.502 2.502 . 0 0 "[ ]" 1
109 1 12 ARG HA 1 13 PRO QD 2.700 . 2.700 2.028 2.028 2.028 . 0 0 "[ ]" 1
110 1 12 ARG HA 1 12 ARG QD 3.300 . 4.300 3.553 3.553 3.553 . 0 0 "[ ]" 1
111 1 12 ARG HA 1 13 PRO HB2 3.300 . 5.000 5.326 5.326 5.326 0.326 1 0 "[ ]" 1
112 1 12 ARG HA 1 12 ARG HB3 2.700 . 2.700 2.428 2.428 2.428 . 0 0 "[ ]" 1
113 1 12 ARG HA 1 12 ARG HB2 2.700 . 3.100 3.069 3.069 3.069 . 0 0 "[ ]" 1
114 1 12 ARG HA 1 12 ARG QG 2.700 . 3.700 2.419 2.419 2.419 . 0 0 "[ ]" 1
115 1 7 VAL HA 1 8 ASP HA 5.000 2.300 5.000 4.411 4.411 4.411 . 0 0 "[ ]" 1
116 1 7 VAL QG 1 8 ASP HA 5.000 2.300 7.900 3.801 3.801 3.801 . 0 0 "[ ]" 1
117 1 2 SER HA 1 2 SER HB2 2.700 . 2.700 2.458 2.458 2.458 . 0 0 "[ ]" 1
118 1 2 SER HA 1 2 SER HB3 2.700 . 2.700 2.461 2.461 2.461 . 0 0 "[ ]" 1
119 1 18 ASP HA 1 18 ASP HB2 2.700 . 2.700 2.562 2.562 2.562 . 0 0 "[ ]" 1
120 1 17 THR HA 1 17 THR HG1 2.700 . 3.200 2.348 2.348 2.348 . 0 0 "[ ]" 1
121 1 4 ALA MB 1 5 THR HA 5.000 2.300 6.500 4.304 4.304 4.304 . 0 0 "[ ]" 1
122 1 6 THR HA 1 6 THR HG1 2.700 . 2.700 2.350 2.350 2.350 . 0 0 "[ ]" 1
123 1 13 PRO HA 1 13 PRO QD 5.000 2.300 5.000 3.491 3.491 3.491 . 0 0 "[ ]" 1
124 1 13 PRO HA 1 13 PRO HB3 2.700 . 2.900 2.343 2.343 2.343 . 0 0 "[ ]" 1
125 1 13 PRO HA 1 13 PRO HB2 2.700 . 2.700 3.031 3.031 3.031 0.331 1 0 "[ ]" 1
126 1 10 LYS HA 1 10 LYS QD 2.700 . 4.300 3.876 3.876 3.876 . 0 0 "[ ]" 1
127 1 10 LYS HA 1 10 LYS QG 2.700 . 3.700 3.602 3.602 3.602 . 0 0 "[ ]" 1
128 1 9 ALA HA 1 12 ARG QD 3.300 . 4.300 3.781 3.781 3.781 . 0 0 "[ ]" 1
129 1 7 VAL HA 1 7 VAL HB 2.700 . 2.700 2.418 2.418 2.418 . 0 0 "[ ]" 1
130 1 7 VAL HA 1 7 VAL QG 2.700 . 5.600 2.308 2.308 2.308 . 0 0 "[ ]" 1
131 1 13 PRO HB3 1 13 PRO QD 3.300 . 4.200 3.605 3.605 3.605 . 0 0 "[ ]" 1
132 1 13 PRO HB2 1 13 PRO QD 2.700 . 3.300 2.881 2.881 2.881 . 0 0 "[ ]" 1
133 1 12 ARG HB3 1 13 PRO QD . . 4.000 3.386 3.386 3.386 . 0 0 "[ ]" 1
134 1 12 ARG HB2 1 13 PRO QD 3.300 2.300 4.000 4.356 4.356 4.356 0.356 1 0 "[ ]" 1
135 1 12 ARG QG 1 13 PRO QD 5.000 2.300 5.000 3.858 3.858 3.858 . 0 0 "[ ]" 1
136 1 12 ARG HB3 1 12 ARG QD 2.700 . 3.700 3.340 3.340 3.340 . 0 0 "[ ]" 1
137 1 12 ARG HB2 1 12 ARG QD 2.700 . 3.700 2.368 2.368 2.368 . 0 0 "[ ]" 1
138 1 7 VAL QG 1 11 PHE HB2 5.000 2.300 9.000 6.176 6.176 6.176 . 0 0 "[ ]" 1
139 1 10 LYS QE 1 10 LYS QG 3.300 . 5.300 2.192 2.192 2.192 . 0 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 4
_Distance_constraint_stats_list.Viol_count 4
_Distance_constraint_stats_list.Viol_total 1.064
_Distance_constraint_stats_list.Viol_max 0.484
_Distance_constraint_stats_list.Viol_rms 0.2282
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2659
_Distance_constraint_stats_list.Viol_average_violations_only 0.2659
_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 ASP 0.407 0.388 1 0 "[ ]"
1 11 PHE 0.407 0.388 1 0 "[ ]"
1 13 PRO 0.657 0.484 1 0 "[ ]"
1 16 CYS 0.657 0.484 1 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 8 ASP O 1 11 PHE H . . 2.500 2.518 2.518 2.518 0.018 1 0 "[ ]" 2
2 1 8 ASP O 1 11 PHE N . . 3.000 3.388 3.388 3.388 0.388 1 0 "[ ]" 2
3 1 13 PRO O 1 16 CYS H . . 2.500 2.673 2.673 2.673 0.173 1 0 "[ ]" 2
4 1 13 PRO O 1 16 CYS N . . 3.000 3.484 3.484 3.484 0.484 1 0 "[ ]" 2
stop_
save_
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