NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
378925 |
1hp9   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1hp9
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 128
_Distance_constraint_stats_list.Viol_count 4
_Distance_constraint_stats_list.Viol_total 0.227
_Distance_constraint_stats_list.Viol_max 0.125
_Distance_constraint_stats_list.Viol_rms 0.0125
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0018
_Distance_constraint_stats_list.Viol_average_violations_only 0.0568
_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 3 ALA 0.000 0.000 . 0 "[ ]"
1 4 CYS 0.000 0.000 . 0 "[ ]"
1 5 TYR 0.000 0.000 . 0 "[ ]"
1 6 ARG 0.018 0.018 1 0 "[ ]"
1 7 ASN 0.018 0.018 1 0 "[ ]"
1 8 CYS 0.000 0.000 . 0 "[ ]"
1 9 TRP 0.125 0.125 1 0 "[ ]"
1 10 ARG 0.000 0.000 . 0 "[ ]"
1 11 GLU 0.000 0.000 . 0 "[ ]"
1 12 GLY 0.000 0.000 . 0 "[ ]"
1 13 ASN 0.000 0.000 . 0 "[ ]"
1 14 ASP 0.025 0.025 1 0 "[ ]"
1 15 GLU 0.000 0.000 . 0 "[ ]"
1 16 GLU 0.000 0.000 . 0 "[ ]"
1 17 THR 0.084 0.059 1 0 "[ ]"
1 18 CYS 0.059 0.059 1 0 "[ ]"
1 19 LYS 0.000 0.000 . 0 "[ ]"
1 20 GLU 0.000 0.000 . 0 "[ ]"
1 21 ARG 0.000 0.000 . 0 "[ ]"
1 22 CYS 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 3 ALA HA 1 4 CYS H 3.000 . 3.500 3.359 3.359 3.359 . 0 0 "[ ]" 1
2 1 3 ALA HA 1 6 ARG QB 4.000 . 5.000 1.901 1.901 1.901 . 0 0 "[ ]" 1
3 1 3 ALA MB 1 4 CYS H 3.500 . 4.500 3.404 3.404 3.404 . 0 0 "[ ]" 1
4 1 3 ALA H 1 3 ALA MB 2.500 . 3.500 2.452 2.452 2.452 . 0 0 "[ ]" 1
5 1 3 ALA H 1 4 CYS H 4.000 . 4.500 1.953 1.953 1.953 . 0 0 "[ ]" 1
6 1 3 ALA MB 1 7 ASN H 6.000 . 7.000 3.224 3.224 3.224 . 0 0 "[ ]" 1
7 1 3 ALA MB 1 7 ASN QD 6.000 . 7.000 3.901 3.901 3.901 . 0 0 "[ ]" 1
8 1 4 CYS QB 1 22 CYS H 3.500 . 4.500 3.793 3.793 3.793 . 0 0 "[ ]" 1
9 1 4 CYS H 1 4 CYS QB 2.300 . 3.300 2.382 2.382 2.382 . 0 0 "[ ]" 1
10 1 4 CYS QB 1 22 CYS QB 5.000 . 6.000 1.900 1.900 1.900 . 0 0 "[ ]" 1
11 1 5 TYR QE 1 19 LYS QG 5.000 . 6.500 3.053 3.053 3.053 . 0 0 "[ ]" 1
12 1 5 TYR QE 1 19 LYS QD 5.500 . 6.500 4.691 4.691 4.691 . 0 0 "[ ]" 1
13 1 5 TYR QB 1 6 ARG H 3.500 . 4.500 3.366 3.366 3.366 . 0 0 "[ ]" 1
14 1 5 TYR QB 1 5 TYR QD 2.300 . 3.800 2.266 2.266 2.266 . 0 0 "[ ]" 1
15 1 5 TYR QE 1 18 CYS QB 4.000 . 5.500 2.598 2.598 2.598 . 0 0 "[ ]" 1
16 1 5 TYR QD 1 18 CYS QB 4.000 . 5.500 2.190 2.190 2.190 . 0 0 "[ ]" 1
17 1 5 TYR QB 1 8 CYS QB 4.500 . 5.500 4.524 4.524 4.524 . 0 0 "[ ]" 1
18 1 5 TYR HA 1 6 ARG H 5.000 . 5.500 3.145 3.145 3.145 . 0 0 "[ ]" 1
19 1 5 TYR H 1 5 TYR QD 3.500 . 5.000 3.997 3.997 3.997 . 0 0 "[ ]" 1
20 1 5 TYR QE 1 19 LYS H 5.000 . 6.000 3.025 3.025 3.025 . 0 0 "[ ]" 1
21 1 4 CYS H 1 5 TYR QD 5.000 . 6.500 5.782 5.782 5.782 . 0 0 "[ ]" 1
22 1 5 TYR QD 1 19 LYS HA 5.500 . 7.000 4.259 4.259 4.259 . 0 0 "[ ]" 1
23 1 5 TYR H 1 5 TYR QB 2.500 . 3.500 2.318 2.318 2.318 . 0 0 "[ ]" 1
24 1 5 TYR HE1 1 19 LYS HA 3.000 . 4.500 2.209 2.209 2.209 . 0 0 "[ ]" 1
25 1 5 TYR HA 1 8 CYS QB 5.000 . 6.000 2.722 2.722 2.722 . 0 0 "[ ]" 1
26 1 5 TYR HA 1 5 TYR QD 3.500 . 4.000 1.960 1.960 1.960 . 0 0 "[ ]" 1
27 1 5 TYR QD 1 16 GLU HA 6.500 . 8.000 6.510 6.510 6.510 . 0 0 "[ ]" 1
28 1 6 ARG H 1 6 ARG QB 2.500 . 3.500 2.071 2.071 2.071 . 0 0 "[ ]" 1
29 1 6 ARG HA 1 7 ASN H 4.500 . 5.000 3.485 3.485 3.485 . 0 0 "[ ]" 1
30 1 6 ARG HA 1 9 TRP H 5.500 . 6.000 5.146 5.146 5.146 . 0 0 "[ ]" 1
31 1 7 ASN QB 1 8 CYS HA 5.000 . 6.000 4.199 4.199 4.199 . 0 0 "[ ]" 1
32 1 7 ASN HA 1 8 CYS H 4.500 . 5.000 3.274 3.274 3.274 . 0 0 "[ ]" 1
33 1 7 ASN HA 1 10 ARG QB 4.500 . 5.500 1.865 1.865 1.865 . 0 0 "[ ]" 1
34 1 7 ASN H 1 7 ASN HA 3.000 . 3.500 2.908 2.908 2.908 . 0 0 "[ ]" 1
35 1 7 ASN H 1 8 CYS H 2.500 . 3.000 2.544 2.544 2.544 . 0 0 "[ ]" 1
36 1 6 ARG QB 1 7 ASN H 3.000 . 4.000 1.782 1.782 1.782 0.018 1 0 "[ ]" 1
37 1 8 CYS QB 1 9 TRP H 3.000 . 4.000 2.483 2.483 2.483 . 0 0 "[ ]" 1
38 1 8 CYS H 1 8 CYS QB 2.300 . 3.300 2.114 2.114 2.114 . 0 0 "[ ]" 1
39 1 8 CYS HA 1 9 TRP H 5.000 . 5.500 3.578 3.578 3.578 . 0 0 "[ ]" 1
40 1 8 CYS H 1 9 TRP H 2.500 . 3.000 2.838 2.838 2.838 . 0 0 "[ ]" 1
41 1 7 ASN HA 1 8 CYS QB 5.000 . 6.000 4.770 4.770 4.770 . 0 0 "[ ]" 1
42 1 8 CYS QB 1 18 CYS QB 5.000 . 6.000 3.017 3.017 3.017 . 0 0 "[ ]" 1
43 1 7 ASN H 1 8 CYS QB 5.000 . 6.000 4.141 4.141 4.141 . 0 0 "[ ]" 1
44 1 9 TRP H 1 10 ARG H 3.500 . 4.000 2.250 2.250 2.250 . 0 0 "[ ]" 1
45 1 9 TRP HE3 1 10 ARG H 5.500 . 7.000 3.759 3.759 3.759 . 0 0 "[ ]" 1
46 1 9 TRP H 1 9 TRP HE3 5.500 . 7.000 2.501 2.501 2.501 . 0 0 "[ ]" 1
47 1 9 TRP HA 1 12 GLY H 6.000 . 6.500 3.729 3.729 3.729 . 0 0 "[ ]" 1
48 1 9 TRP HA 1 9 TRP HE3 3.500 . 5.000 4.764 4.764 4.764 . 0 0 "[ ]" 1
49 1 9 TRP QB 1 9 TRP HE3 3.500 . 5.000 2.784 2.784 2.784 . 0 0 "[ ]" 1
50 1 9 TRP HE3 1 10 ARG HA 5.500 . 7.000 6.003 6.003 6.003 . 0 0 "[ ]" 1
51 1 9 TRP HZ3 1 15 GLU HA 5.000 . 6.500 5.804 5.804 5.804 . 0 0 "[ ]" 1
52 1 9 TRP HH2 1 15 GLU HA 5.500 . 7.000 6.771 6.771 6.771 . 0 0 "[ ]" 1
53 1 9 TRP HD1 1 15 GLU HA 4.000 . 5.000 4.426 4.426 4.426 . 0 0 "[ ]" 1
54 1 6 ARG HA 1 9 TRP HE3 3.000 . 4.500 3.978 3.978 3.978 . 0 0 "[ ]" 1
55 1 9 TRP HA 1 9 TRP HZ3 5.500 . 7.000 7.125 7.125 7.125 0.125 1 0 "[ ]" 1
56 1 9 TRP HE3 1 10 ARG QB 6.000 . 7.500 4.820 4.820 4.820 . 0 0 "[ ]" 1
57 1 9 TRP HE3 1 10 ARG QG 5.500 . 7.000 5.360 5.360 5.360 . 0 0 "[ ]" 1
58 1 10 ARG H 1 10 ARG QG 4.000 . 5.000 3.154 3.154 3.154 . 0 0 "[ ]" 1
59 1 10 ARG QB 1 11 GLU H 5.000 . 6.000 2.974 2.974 2.974 . 0 0 "[ ]" 1
60 1 10 ARG H 1 10 ARG QB 2.500 . 3.500 1.968 1.968 1.968 . 0 0 "[ ]" 1
61 1 9 TRP QB 1 10 ARG H 3.500 . 4.500 3.499 3.499 3.499 . 0 0 "[ ]" 1
62 1 10 ARG HA 1 12 GLY H 5.500 . 6.000 5.028 5.028 5.028 . 0 0 "[ ]" 1
63 1 10 ARG HA 1 11 GLU H 5.000 . 5.500 3.391 3.391 3.391 . 0 0 "[ ]" 1
64 1 7 ASN HA 1 10 ARG H 4.000 . 4.500 2.796 2.796 2.796 . 0 0 "[ ]" 1
65 1 10 ARG H 1 11 GLU H 3.500 . 4.000 2.761 2.761 2.761 . 0 0 "[ ]" 1
66 1 11 GLU H 1 12 GLY H 3.500 . 4.000 2.855 2.855 2.855 . 0 0 "[ ]" 1
67 1 11 GLU HA 1 12 GLY H 5.000 . 5.500 3.561 3.561 3.561 . 0 0 "[ ]" 1
68 1 11 GLU H 1 11 GLU QB 3.000 . 4.000 2.058 2.058 2.058 . 0 0 "[ ]" 1
69 1 11 GLU H 1 11 GLU QG 4.000 . 5.000 2.967 2.967 2.967 . 0 0 "[ ]" 1
70 1 11 GLU QB 1 13 ASN QD 4.000 . 5.000 3.049 3.049 3.049 . 0 0 "[ ]" 1
71 1 12 GLY QA 1 13 ASN H 5.000 . 6.000 2.719 2.719 2.719 . 0 0 "[ ]" 1
72 1 12 GLY H 1 12 GLY QA 2.500 . 3.500 2.529 2.529 2.529 . 0 0 "[ ]" 1
73 1 12 GLY H 1 13 ASN H 2.500 . 3.000 2.344 2.344 2.344 . 0 0 "[ ]" 1
74 1 13 ASN HA 1 14 ASP H 3.500 . 4.000 2.521 2.521 2.521 . 0 0 "[ ]" 1
75 1 13 ASN QB 1 13 ASN QD 2.300 . 3.300 2.093 2.093 2.093 . 0 0 "[ ]" 1
76 1 13 ASN H 1 13 ASN QD 5.500 . 6.500 3.141 3.141 3.141 . 0 0 "[ ]" 1
77 1 14 ASP HA 1 15 GLU H 3.000 . 3.500 2.467 2.467 2.467 . 0 0 "[ ]" 1
78 1 14 ASP H 1 14 ASP HA 3.000 . 3.500 2.958 2.958 2.958 . 0 0 "[ ]" 1
79 1 14 ASP H 1 14 ASP QB 3.500 . 4.500 2.378 2.378 2.378 . 0 0 "[ ]" 1
80 1 14 ASP QB 1 15 GLU H 2.500 . 3.500 2.161 2.161 2.161 . 0 0 "[ ]" 1
81 1 14 ASP H 1 17 THR HG1 5.000 . 7.000 2.564 2.564 2.564 . 0 0 "[ ]" 1
82 1 14 ASP QB 1 16 GLU H 5.000 . 6.000 2.378 2.378 2.378 . 0 0 "[ ]" 1
83 1 15 GLU H 1 15 GLU QB 3.500 . 4.500 2.137 2.137 2.137 . 0 0 "[ ]" 1
84 1 15 GLU HA 1 16 GLU H 4.000 . 4.500 3.325 3.325 3.325 . 0 0 "[ ]" 1
85 1 16 GLU H 1 17 THR H 2.500 . 3.000 2.044 2.044 2.044 . 0 0 "[ ]" 1
86 1 16 GLU HA 1 17 THR H 4.000 . 4.500 3.566 3.566 3.566 . 0 0 "[ ]" 1
87 1 16 GLU H 1 16 GLU HA 2.500 . 3.000 2.971 2.971 2.971 . 0 0 "[ ]" 1
88 1 16 GLU QG 1 17 THR H 3.500 . 4.500 2.348 2.348 2.348 . 0 0 "[ ]" 1
89 1 16 GLU H 1 16 GLU QB 2.500 . 3.500 2.777 2.777 2.777 . 0 0 "[ ]" 1
90 1 16 GLU QB 1 17 THR H 5.000 . 6.000 3.711 3.711 3.711 . 0 0 "[ ]" 1
91 1 16 GLU HA 1 19 LYS H 3.700 . 4.200 3.303 3.303 3.303 . 0 0 "[ ]" 1
92 1 14 ASP HA 1 16 GLU H 6.000 . 6.500 4.044 4.044 4.044 . 0 0 "[ ]" 1
93 1 17 THR HG1 1 18 CYS H 4.000 . 5.000 3.076 3.076 3.076 . 0 0 "[ ]" 1
94 1 13 ASN QB 1 17 THR HG1 3.500 . 5.500 2.030 2.030 2.030 . 0 0 "[ ]" 1
95 1 17 THR H 1 17 THR HB 3.000 . 4.000 2.483 2.483 2.483 . 0 0 "[ ]" 1
96 1 17 THR HB 1 18 CYS H 5.000 . 6.000 2.090 2.090 2.090 . 0 0 "[ ]" 1
97 1 17 THR HB 1 20 GLU H 5.500 . 6.500 5.674 5.674 5.674 . 0 0 "[ ]" 1
98 1 17 THR HG1 1 21 ARG HE 4.000 . 6.000 2.160 2.160 2.160 . 0 0 "[ ]" 1
99 1 17 THR HB 1 20 GLU QG 6.000 . 7.000 5.810 5.810 5.810 . 0 0 "[ ]" 1
100 1 17 THR HG1 1 18 CYS HA 5.500 . 6.500 3.202 3.202 3.202 . 0 0 "[ ]" 1
101 1 14 ASP H 1 17 THR HA 4.000 . 4.500 4.525 4.525 4.525 0.025 1 0 "[ ]" 1
102 1 17 THR HA 1 18 CYS H 3.000 . 3.500 3.559 3.559 3.559 0.059 1 0 "[ ]" 1
103 1 17 THR H 1 17 THR HA 2.500 . 3.000 2.766 2.766 2.766 . 0 0 "[ ]" 1
104 1 18 CYS H 1 19 LYS H 3.300 . 3.800 2.608 2.608 2.608 . 0 0 "[ ]" 1
105 1 18 CYS HA 1 21 ARG QB 5.500 . 6.500 2.390 2.390 2.390 . 0 0 "[ ]" 1
106 1 18 CYS HA 1 19 LYS H 5.000 . 5.500 3.459 3.459 3.459 . 0 0 "[ ]" 1
107 1 18 CYS HA 1 21 ARG H 5.000 . 5.500 3.270 3.270 3.270 . 0 0 "[ ]" 1
108 1 18 CYS QB 1 19 LYS H 3.500 . 4.500 2.777 2.777 2.777 . 0 0 "[ ]" 1
109 1 18 CYS H 1 18 CYS QB 2.500 . 3.500 2.491 2.491 2.491 . 0 0 "[ ]" 1
110 1 19 LYS H 1 19 LYS QB 3.000 . 4.000 2.074 2.074 2.074 . 0 0 "[ ]" 1
111 1 19 LYS H 1 19 LYS QD 5.500 . 6.500 4.417 4.417 4.417 . 0 0 "[ ]" 1
112 1 19 LYS QB 1 20 GLU H 4.000 . 5.000 2.291 2.291 2.291 . 0 0 "[ ]" 1
113 1 19 LYS HA 1 20 GLU H 5.000 . 5.500 3.542 3.542 3.542 . 0 0 "[ ]" 1
114 1 19 LYS H 1 19 LYS HA 3.000 . 3.500 2.739 2.739 2.739 . 0 0 "[ ]" 1
115 1 19 LYS H 1 20 GLU H 2.500 . 3.000 2.812 2.812 2.812 . 0 0 "[ ]" 1
116 1 19 LYS HA 1 22 CYS H 6.500 . 7.000 4.280 4.280 4.280 . 0 0 "[ ]" 1
117 1 17 THR HG1 1 19 LYS H 5.500 . 7.500 4.457 4.457 4.457 . 0 0 "[ ]" 1
118 1 20 GLU HA 1 21 ARG H 3.500 . 4.000 3.413 3.413 3.413 . 0 0 "[ ]" 1
119 1 20 GLU H 1 20 GLU QB 2.500 . 3.500 2.603 2.603 2.603 . 0 0 "[ ]" 1
120 1 20 GLU QG 1 21 ARG H 4.000 . 5.000 3.999 3.999 3.999 . 0 0 "[ ]" 1
121 1 21 ARG QB 1 22 CYS H 5.000 . 6.000 2.161 2.161 2.161 . 0 0 "[ ]" 1
122 1 21 ARG H 1 21 ARG QB 3.000 . 4.000 2.203 2.203 2.203 . 0 0 "[ ]" 1
123 1 21 ARG HA 1 22 CYS H 5.000 . 5.500 3.496 3.496 3.496 . 0 0 "[ ]" 1
124 1 21 ARG QB 1 21 ARG HE 3.500 . 4.500 3.232 3.232 3.232 . 0 0 "[ ]" 1
125 1 17 THR HG1 1 21 ARG H 5.500 . 7.500 4.682 4.682 4.682 . 0 0 "[ ]" 1
126 1 22 CYS H 1 22 CYS QB 3.000 . 4.000 2.139 2.139 2.139 . 0 0 "[ ]" 1
127 1 5 TYR QD 1 22 CYS QB 5.500 . 6.500 3.619 3.619 3.619 . 0 0 "[ ]" 1
128 1 5 TYR QE 1 22 CYS QB 5.500 . 6.500 3.853 3.853 3.853 . 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 10
_Distance_constraint_stats_list.Viol_count 4
_Distance_constraint_stats_list.Viol_total 1.217
_Distance_constraint_stats_list.Viol_max 0.432
_Distance_constraint_stats_list.Viol_rms 0.1786
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1217
_Distance_constraint_stats_list.Viol_average_violations_only 0.3041
_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 ALA 0.432 0.432 1 0 "[ ]"
1 6 ARG 0.432 0.432 1 0 "[ ]"
1 7 ASN 0.000 0.000 . 0 "[ ]"
1 10 ARG 0.000 0.000 . 0 "[ ]"
1 14 ASP 0.127 0.127 1 0 "[ ]"
1 16 GLU 0.343 0.343 1 0 "[ ]"
1 17 THR 0.127 0.127 1 0 "[ ]"
1 18 CYS 0.315 0.315 1 0 "[ ]"
1 19 LYS 0.343 0.343 1 0 "[ ]"
1 21 ARG 0.315 0.315 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 3 ALA O 1 6 ARG N 2.500 . 3.000 2.900 2.900 2.900 . 0 0 "[ ]" 2
2 1 3 ALA O 1 6 ARG H 3.000 2.500 3.800 2.068 2.068 2.068 0.432 1 0 "[ ]" 2
3 1 7 ASN O 1 10 ARG N 2.500 . 3.000 2.837 2.837 2.837 . 0 0 "[ ]" 2
4 1 7 ASN O 1 10 ARG H 3.000 2.500 3.800 2.560 2.560 2.560 . 0 0 "[ ]" 2
5 1 16 GLU O 1 19 LYS N 2.500 . 3.000 2.820 2.820 2.820 . 0 0 "[ ]" 2
6 1 16 GLU O 1 19 LYS H 3.000 2.500 3.500 2.157 2.157 2.157 0.343 1 0 "[ ]" 2
7 1 14 ASP O 1 17 THR N 2.500 . 3.300 3.083 3.083 3.083 . 0 0 "[ ]" 2
8 1 14 ASP O 1 17 THR H 3.000 2.500 3.500 2.373 2.373 2.373 0.127 1 0 "[ ]" 2
9 1 18 CYS O 1 21 ARG N 2.500 . 3.000 2.884 2.884 2.884 . 0 0 "[ ]" 2
10 1 18 CYS O 1 21 ARG H 3.000 2.500 3.500 2.185 2.185 2.185 0.315 1 0 "[ ]" 2
stop_
save_
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