NMR Restraints Grid
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NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
|
373452 |
1du1   |
4631 | cing | recoord | dress | 4-filtered-FRED | Wattos | check | violation | distance |
data_1du1
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 197
_Distance_constraint_stats_list.Viol_count 38
_Distance_constraint_stats_list.Viol_total 3.299
_Distance_constraint_stats_list.Viol_max 0.242
_Distance_constraint_stats_list.Viol_rms 0.0482
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0167
_Distance_constraint_stats_list.Viol_average_violations_only 0.0868
_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 THR 0.235 0.227 1 0 "[ ]"
1 2 SER 0.007 0.007 1 0 "[ ]"
1 3 ALA 0.216 0.126 1 0 "[ ]"
1 4 GLN 0.260 0.098 1 0 "[ ]"
1 5 LYS 0.087 0.040 1 0 "[ ]"
1 6 ALA 0.201 0.112 1 0 "[ ]"
1 7 LYS 0.243 0.146 1 0 "[ ]"
1 8 ALA 0.574 0.214 1 0 "[ ]"
1 9 GLU 0.711 0.205 1 0 "[ ]"
1 10 GLU 0.497 0.180 1 0 "[ ]"
1 11 ARG 0.378 0.187 1 0 "[ ]"
1 12 LYS 0.293 0.211 1 0 "[ ]"
1 13 ARG 0.115 0.089 1 0 "[ ]"
1 14 ARG 0.170 0.136 1 0 "[ ]"
1 15 LYS 0.061 0.032 1 0 "[ ]"
1 16 MET 0.061 0.032 1 0 "[ ]"
1 17 SER 0.020 0.012 1 0 "[ ]"
1 18 ARG 0.303 0.242 1 0 "[ ]"
1 19 GLY 0.000 0.000 . 0 "[ ]"
1 20 LEU 0.041 0.041 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 1 THR H1 1 2 SER H 3.800 . 4.500 4.507 4.507 4.507 0.007 1 0 "[ ]" 1
2 1 1 THR H1 1 1 THR HA 2.400 . 2.700 2.927 2.927 2.927 0.227 1 0 "[ ]" 1
3 1 1 THR H1 1 1 THR MG 2.400 . 2.700 2.245 2.245 2.245 . 0 0 "[ ]" 1
4 1 1 THR H1 1 1 THR HB 3.800 . 4.500 3.421 3.421 3.421 . 0 0 "[ ]" 1
5 1 1 THR H1 1 4 GLN QB 3.800 . 4.500 2.007 2.007 2.007 . 0 0 "[ ]" 1
6 1 1 THR H1 1 4 GLN QG 5.000 . 5.800 3.303 3.303 3.303 . 0 0 "[ ]" 1
7 1 1 THR HA 1 1 THR HB 2.400 . 2.700 2.481 2.481 2.481 . 0 0 "[ ]" 1
8 1 1 THR HA 1 1 THR MG 2.800 . 3.500 2.274 2.274 2.274 . 0 0 "[ ]" 1
9 1 1 THR HA 1 4 GLN QB 5.000 . 5.800 4.066 4.066 4.066 . 0 0 "[ ]" 1
10 1 1 THR HB 1 1 THR MG 2.400 . 2.700 2.131 2.131 2.131 . 0 0 "[ ]" 1
11 1 1 THR MG 1 4 GLN QE 5.000 . 5.800 3.773 3.773 3.773 . 0 0 "[ ]" 1
12 1 2 SER H 1 3 ALA H 2.800 . 3.500 2.833 2.833 2.833 . 0 0 "[ ]" 1
13 1 2 SER H 1 4 GLN H 5.000 . 5.800 4.173 4.173 4.173 . 0 0 "[ ]" 1
14 1 2 SER H 1 2 SER HA 2.800 . 3.500 2.851 2.851 2.851 . 0 0 "[ ]" 1
15 1 2 SER H 1 2 SER QB 2.800 . 3.500 2.761 2.761 2.761 . 0 0 "[ ]" 1
16 1 1 THR HB 1 2 SER H 2.400 . 2.700 2.517 2.517 2.517 . 0 0 "[ ]" 1
17 1 1 THR HA 1 2 SER H 2.400 . 2.700 2.487 2.487 2.487 . 0 0 "[ ]" 1
18 1 2 SER H 1 3 ALA MB 5.000 . 5.800 4.296 4.296 4.296 . 0 0 "[ ]" 1
19 1 1 THR MG 1 2 SER H 5.000 . 5.800 3.820 3.820 3.820 . 0 0 "[ ]" 1
20 1 2 SER H 1 5 LYS QB 5.000 . 5.800 4.968 4.968 4.968 . 0 0 "[ ]" 1
21 1 2 SER HA 1 2 SER QB 2.800 . 3.500 2.226 2.226 2.226 . 0 0 "[ ]" 1
22 1 2 SER HA 1 5 LYS QB 5.000 . 5.800 2.939 2.939 2.939 . 0 0 "[ ]" 1
23 1 2 SER QB 1 3 ALA H 3.800 . 4.500 2.326 2.326 2.326 . 0 0 "[ ]" 1
24 1 3 ALA H 1 4 GLN H 2.400 . 2.700 2.741 2.741 2.741 0.041 1 0 "[ ]" 1
25 1 3 ALA H 1 5 LYS H 5.000 . 5.800 4.172 4.172 4.172 . 0 0 "[ ]" 1
26 1 3 ALA H 1 3 ALA HA 2.400 . 2.700 2.826 2.826 2.826 0.126 1 0 "[ ]" 1
27 1 3 ALA H 1 3 ALA MB 2.400 . 2.700 2.085 2.085 2.085 . 0 0 "[ ]" 1
28 1 1 THR MG 1 3 ALA H 5.000 . 5.800 4.768 4.768 4.768 . 0 0 "[ ]" 1
29 1 3 ALA HA 1 4 GLN H 2.800 . 3.500 3.549 3.549 3.549 0.049 1 0 "[ ]" 1
30 1 3 ALA HA 1 6 ALA H 3.800 . 4.500 3.334 3.334 3.334 . 0 0 "[ ]" 1
31 1 3 ALA HA 1 3 ALA MB 2.400 . 2.700 2.144 2.144 2.144 . 0 0 "[ ]" 1
32 1 3 ALA HA 1 6 ALA MB 3.800 . 4.500 2.586 2.586 2.586 . 0 0 "[ ]" 1
33 1 4 GLN H 1 5 LYS H 2.400 . 2.700 2.740 2.740 2.740 0.040 1 0 "[ ]" 1
34 1 4 GLN H 1 6 ALA H 5.000 . 5.800 4.086 4.086 4.086 . 0 0 "[ ]" 1
35 1 4 GLN H 1 4 GLN HA 2.400 . 2.700 2.798 2.798 2.798 0.098 1 0 "[ ]" 1
36 1 4 GLN H 1 4 GLN QB 5.000 . 5.800 2.054 2.054 2.054 . 0 0 "[ ]" 1
37 1 4 GLN H 1 4 GLN QG 2.800 . 3.500 2.661 2.661 2.661 . 0 0 "[ ]" 1
38 1 2 SER QB 1 4 GLN H 5.000 . 5.800 4.648 4.648 4.648 . 0 0 "[ ]" 1
39 1 1 THR HB 1 4 GLN H 5.000 . 5.800 3.549 3.549 3.549 . 0 0 "[ ]" 1
40 1 1 THR HA 1 4 GLN H 5.000 . 5.800 4.728 4.728 4.728 . 0 0 "[ ]" 1
41 1 3 ALA MB 1 4 GLN H 2.800 . 3.500 2.458 2.458 2.458 . 0 0 "[ ]" 1
42 1 1 THR MG 1 4 GLN H 5.000 . 5.800 4.184 4.184 4.184 . 0 0 "[ ]" 1
43 1 4 GLN HA 1 5 LYS H 2.800 . 3.500 3.531 3.531 3.531 0.031 1 0 "[ ]" 1
44 1 4 GLN HA 1 4 GLN QG 2.800 . 3.500 2.149 2.149 2.149 . 0 0 "[ ]" 1
45 1 4 GLN QG 1 5 LYS H 5.000 . 5.800 4.326 4.326 4.326 . 0 0 "[ ]" 1
46 1 1 THR MG 1 4 GLN QG 5.000 . 5.800 3.410 3.410 3.410 . 0 0 "[ ]" 1
47 1 4 GLN QB 1 4 GLN QE 5.000 . 5.800 2.114 2.114 2.114 . 0 0 "[ ]" 1
48 1 3 ALA MB 1 4 GLN QG 5.000 . 5.800 3.610 3.610 3.610 . 0 0 "[ ]" 1
49 1 4 GLN QG 1 7 LYS QB 5.000 . 5.800 4.858 4.858 4.858 . 0 0 "[ ]" 1
50 1 4 GLN QG 1 7 LYS QG 5.000 . 5.800 4.811 4.811 4.811 . 0 0 "[ ]" 1
51 1 4 GLN HA 1 7 LYS QB 5.000 . 5.800 3.796 3.796 3.796 . 0 0 "[ ]" 1
52 1 5 LYS H 1 6 ALA H 2.400 . 2.700 2.592 2.592 2.592 . 0 0 "[ ]" 1
53 1 5 LYS H 1 7 LYS H 5.000 . 5.800 4.420 4.420 4.420 . 0 0 "[ ]" 1
54 1 5 LYS H 1 5 LYS HA 2.800 . 3.500 2.883 2.883 2.883 . 0 0 "[ ]" 1
55 1 4 GLN QB 1 5 LYS H 2.800 . 3.500 2.656 2.656 2.656 . 0 0 "[ ]" 1
56 1 5 LYS H 1 5 LYS QB 2.800 . 3.500 2.172 2.172 2.172 . 0 0 "[ ]" 1
57 1 5 LYS H 1 5 LYS QD 5.000 . 5.800 4.210 4.210 4.210 . 0 0 "[ ]" 1
58 1 2 SER HA 1 5 LYS H 5.000 . 5.800 3.611 3.611 3.611 . 0 0 "[ ]" 1
59 1 5 LYS HA 1 6 ALA H 2.800 . 3.500 3.506 3.506 3.506 0.006 1 0 "[ ]" 1
60 1 5 LYS HA 1 5 LYS QE 5.000 . 5.800 4.742 4.742 4.742 . 0 0 "[ ]" 1
61 1 5 LYS HA 1 8 ALA MB 5.000 . 5.800 2.728 2.728 2.728 . 0 0 "[ ]" 1
62 1 5 LYS H 1 5 LYS QG 5.000 . 5.800 3.933 3.933 3.933 . 0 0 "[ ]" 1
63 1 5 LYS HA 1 5 LYS QG 3.800 . 4.500 2.282 2.282 2.282 . 0 0 "[ ]" 1
64 1 5 LYS QB 1 5 LYS QG 3.800 . 4.500 2.056 2.056 2.056 . 0 0 "[ ]" 1
65 1 5 LYS QD 1 5 LYS QG 2.400 . 2.700 2.055 2.055 2.055 . 0 0 "[ ]" 1
66 1 6 ALA H 1 7 LYS H 2.400 . 2.700 2.747 2.747 2.747 0.047 1 0 "[ ]" 1
67 1 6 ALA H 1 8 ALA H 5.000 . 5.800 4.144 4.144 4.144 . 0 0 "[ ]" 1
68 1 6 ALA H 1 6 ALA MB 2.400 . 2.700 2.084 2.084 2.084 . 0 0 "[ ]" 1
69 1 6 ALA H 1 6 ALA HA 2.400 . 2.700 2.812 2.812 2.812 0.112 1 0 "[ ]" 1
70 1 2 SER HA 1 6 ALA H 5.000 . 5.800 4.890 4.890 4.890 . 0 0 "[ ]" 1
71 1 6 ALA HA 1 9 GLU QB 5.000 . 5.800 3.295 3.295 3.295 . 0 0 "[ ]" 1
72 1 7 LYS H 1 8 ALA H 2.800 . 3.500 2.594 2.594 2.594 . 0 0 "[ ]" 1
73 1 7 LYS H 1 9 GLU H 5.000 . 5.800 4.420 4.420 4.420 . 0 0 "[ ]" 1
74 1 7 LYS H 1 7 LYS HA 2.400 . 2.700 2.846 2.846 2.846 0.146 1 0 "[ ]" 1
75 1 6 ALA HA 1 7 LYS H 2.800 . 3.500 3.536 3.536 3.536 0.036 1 0 "[ ]" 1
76 1 7 LYS H 1 7 LYS QB 2.400 . 2.700 2.249 2.249 2.249 . 0 0 "[ ]" 1
77 1 4 GLN HA 1 7 LYS H 3.800 . 4.500 3.822 3.822 3.822 . 0 0 "[ ]" 1
78 1 7 LYS H 1 7 LYS QD 5.000 . 5.800 4.026 4.026 4.026 . 0 0 "[ ]" 1
79 1 7 LYS H 1 7 LYS QG 2.400 . 2.700 2.226 2.226 2.226 . 0 0 "[ ]" 1
80 1 7 LYS HA 1 10 GLU H 3.800 . 4.500 3.597 3.597 3.597 . 0 0 "[ ]" 1
81 1 7 LYS HA 1 8 ALA H 2.800 . 3.500 3.514 3.514 3.514 0.014 1 0 "[ ]" 1
82 1 7 LYS HA 1 7 LYS QE 5.000 . 5.800 4.685 4.685 4.685 . 0 0 "[ ]" 1
83 1 7 LYS HA 1 7 LYS QB 2.400 . 2.700 2.410 2.410 2.410 . 0 0 "[ ]" 1
84 1 7 LYS HA 1 7 LYS QD 5.000 . 5.800 3.781 3.781 3.781 . 0 0 "[ ]" 1
85 1 7 LYS HA 1 7 LYS QG 2.400 . 2.700 2.239 2.239 2.239 . 0 0 "[ ]" 1
86 1 7 LYS HA 1 10 GLU QB 3.800 . 4.500 3.242 3.242 3.242 . 0 0 "[ ]" 1
87 1 8 ALA H 1 9 GLU H 2.400 . 2.700 2.905 2.905 2.905 0.205 1 0 "[ ]" 1
88 1 8 ALA H 1 10 GLU H 5.000 . 5.800 4.126 4.126 4.126 . 0 0 "[ ]" 1
89 1 8 ALA H 1 8 ALA HA 2.400 . 2.700 2.914 2.914 2.914 0.214 1 0 "[ ]" 1
90 1 8 ALA H 1 9 GLU QG 5.000 . 5.800 5.200 5.200 5.200 . 0 0 "[ ]" 1
91 1 8 ALA HA 1 9 GLU H 2.400 . 2.700 2.841 2.841 2.841 0.141 1 0 "[ ]" 1
92 1 8 ALA HA 1 11 ARG QB 5.000 . 5.800 4.907 4.907 4.907 . 0 0 "[ ]" 1
93 1 8 ALA HA 1 8 ALA MB 2.400 . 2.700 2.152 2.152 2.152 . 0 0 "[ ]" 1
94 1 8 ALA H 1 8 ALA MB 2.400 . 2.700 2.233 2.233 2.233 . 0 0 "[ ]" 1
95 1 9 GLU H 1 10 GLU H 2.800 . 3.500 1.893 1.893 1.893 0.007 1 0 "[ ]" 1
96 1 9 GLU H 1 11 ARG H 5.000 . 5.800 3.685 3.685 3.685 . 0 0 "[ ]" 1
97 1 9 GLU H 1 9 GLU HA 2.400 . 2.700 2.900 2.900 2.900 0.200 1 0 "[ ]" 1
98 1 9 GLU H 1 9 GLU QG 2.800 . 3.500 3.545 3.545 3.545 0.045 1 0 "[ ]" 1
99 1 6 ALA HA 1 9 GLU H 5.000 . 5.800 4.404 4.404 4.404 . 0 0 "[ ]" 1
100 1 9 GLU HA 1 10 GLU H 2.800 . 3.500 3.537 3.537 3.537 0.037 1 0 "[ ]" 1
101 1 9 GLU HA 1 9 GLU QG 2.800 . 3.500 2.889 2.889 2.889 . 0 0 "[ ]" 1
102 1 9 GLU H 1 9 GLU QB 3.800 . 4.500 2.740 2.740 2.740 . 0 0 "[ ]" 1
103 1 9 GLU QB 1 10 GLU H 2.800 . 3.500 2.999 2.999 2.999 . 0 0 "[ ]" 1
104 1 5 LYS QD 1 9 GLU QB 5.000 . 5.800 2.886 2.886 2.886 . 0 0 "[ ]" 1
105 1 5 LYS QB 1 9 GLU QG 5.000 . 5.800 5.809 5.809 5.809 0.009 1 0 "[ ]" 1
106 1 5 LYS QG 1 9 GLU QG 5.000 . 5.800 5.015 5.015 5.015 . 0 0 "[ ]" 1
107 1 9 GLU QG 1 10 GLU H 2.800 . 3.500 2.555 2.555 2.555 . 0 0 "[ ]" 1
108 1 9 GLU QG 1 12 LYS QB 5.000 . 5.800 5.867 5.867 5.867 0.067 1 0 "[ ]" 1
109 1 10 GLU H 1 11 ARG H 3.800 . 4.500 3.205 3.205 3.205 . 0 0 "[ ]" 1
110 1 10 GLU H 1 10 GLU HA 2.400 . 2.700 2.880 2.880 2.880 0.180 1 0 "[ ]" 1
111 1 10 GLU H 1 10 GLU QG 5.000 . 5.800 3.860 3.860 3.860 . 0 0 "[ ]" 1
112 1 10 GLU HA 1 11 ARG H 2.400 . 2.700 2.876 2.876 2.876 0.176 1 0 "[ ]" 1
113 1 10 GLU HA 1 10 GLU QG 3.800 . 4.500 2.077 2.077 2.077 . 0 0 "[ ]" 1
114 1 10 GLU HA 1 13 ARG QB 5.000 . 5.800 5.889 5.889 5.889 0.089 1 0 "[ ]" 1
115 1 10 GLU QB 1 14 ARG QB 5.000 . 5.800 5.808 5.808 5.808 0.008 1 0 "[ ]" 1
116 1 11 ARG H 1 12 LYS H 2.800 . 3.500 2.411 2.411 2.411 . 0 0 "[ ]" 1
117 1 11 ARG H 1 11 ARG HA 2.400 . 2.700 2.887 2.887 2.887 0.187 1 0 "[ ]" 1
118 1 11 ARG H 1 11 ARG QB 2.800 . 3.500 2.171 2.171 2.171 . 0 0 "[ ]" 1
119 1 11 ARG H 1 11 ARG QG 3.800 . 4.500 3.909 3.909 3.909 . 0 0 "[ ]" 1
120 1 11 ARG H 1 12 LYS QD 5.000 . 5.800 3.258 3.258 3.258 . 0 0 "[ ]" 1
121 1 11 ARG H 1 12 LYS QG 5.000 . 5.800 3.968 3.968 3.968 . 0 0 "[ ]" 1
122 1 11 ARG H 1 11 ARG QD 5.000 . 5.800 4.597 4.597 4.597 . 0 0 "[ ]" 1
123 1 11 ARG HA 1 12 LYS H 2.800 . 3.500 3.515 3.515 3.515 0.015 1 0 "[ ]" 1
124 1 11 ARG HA 1 11 ARG QD 5.000 . 5.800 4.134 4.134 4.134 . 0 0 "[ ]" 1
125 1 11 ARG HA 1 11 ARG QB 2.400 . 2.700 2.440 2.440 2.440 . 0 0 "[ ]" 1
126 1 11 ARG HA 1 12 LYS QD 5.000 . 5.800 5.245 5.245 5.245 . 0 0 "[ ]" 1
127 1 7 LYS HA 1 11 ARG HE 5.000 . 5.800 4.714 4.714 4.714 . 0 0 "[ ]" 1
128 1 12 LYS H 1 13 ARG H 5.000 . 5.800 4.596 4.596 4.596 . 0 0 "[ ]" 1
129 1 12 LYS H 1 12 LYS HA 2.400 . 2.700 2.911 2.911 2.911 0.211 1 0 "[ ]" 1
130 1 10 GLU H 1 12 LYS H 5.000 . 5.800 5.314 5.314 5.314 . 0 0 "[ ]" 1
131 1 12 LYS H 1 12 LYS QB 2.400 . 2.700 2.400 2.400 2.400 . 0 0 "[ ]" 1
132 1 12 LYS H 1 12 LYS QD 5.000 . 5.800 2.165 2.165 2.165 . 0 0 "[ ]" 1
133 1 11 ARG QD 1 12 LYS H 5.000 . 5.800 4.711 4.711 4.711 . 0 0 "[ ]" 1
134 1 12 LYS H 1 12 LYS QG 5.000 . 5.800 2.281 2.281 2.281 . 0 0 "[ ]" 1
135 1 12 LYS HA 1 13 ARG H 2.400 . 2.700 2.504 2.504 2.504 . 0 0 "[ ]" 1
136 1 11 ARG QD 1 12 LYS HA 5.000 . 5.800 5.498 5.498 5.498 . 0 0 "[ ]" 1
137 1 12 LYS HA 1 12 LYS HB3 2.400 . 2.700 2.537 2.537 2.537 . 0 0 "[ ]" 1
138 1 12 LYS HA 1 12 LYS QD 3.800 . 4.500 4.187 4.187 4.187 . 0 0 "[ ]" 1
139 1 12 LYS HA 1 12 LYS QG 3.800 . 4.500 3.291 3.291 3.291 . 0 0 "[ ]" 1
140 1 13 ARG H 1 14 ARG H 5.000 . 5.800 3.176 3.176 3.176 . 0 0 "[ ]" 1
141 1 12 LYS QB 1 13 ARG H 3.800 . 4.500 2.605 2.605 2.605 . 0 0 "[ ]" 1
142 1 13 ARG H 1 13 ARG QD 5.000 . 5.800 4.652 4.652 4.652 . 0 0 "[ ]" 1
143 1 9 GLU HA 1 13 ARG HE 5.000 . 5.800 4.283 4.283 4.283 . 0 0 "[ ]" 1
144 1 9 GLU QG 1 13 ARG HE 5.000 . 5.800 5.599 5.599 5.599 . 0 0 "[ ]" 1
145 1 13 ARG H 1 13 ARG QG 3.800 . 4.500 3.090 3.090 3.090 . 0 0 "[ ]" 1
146 1 13 ARG H 1 13 ARG QB 3.800 . 4.500 2.781 2.781 2.781 . 0 0 "[ ]" 1
147 1 13 ARG H 1 13 ARG HA 2.400 . 2.700 2.393 2.393 2.393 . 0 0 "[ ]" 1
148 1 13 ARG HA 1 14 ARG H 2.400 . 2.700 2.726 2.726 2.726 0.026 1 0 "[ ]" 1
149 1 13 ARG HA 1 13 ARG HB2 2.400 . 2.700 2.474 2.474 2.474 . 0 0 "[ ]" 1
150 1 13 ARG HA 1 13 ARG QG 3.800 . 4.500 3.308 3.308 3.308 . 0 0 "[ ]" 1
151 1 13 ARG HA 1 13 ARG QD 3.800 . 4.500 4.277 4.277 4.277 . 0 0 "[ ]" 1
152 1 14 ARG H 1 14 ARG HA 2.400 . 2.700 2.836 2.836 2.836 0.136 1 0 "[ ]" 1
153 1 14 ARG H 1 14 ARG QB 2.400 . 2.700 1.939 1.939 1.939 . 0 0 "[ ]" 1
154 1 11 ARG HA 1 14 ARG H 5.000 . 5.800 5.765 5.765 5.765 . 0 0 "[ ]" 1
155 1 10 GLU HA 1 14 ARG HE 5.000 . 5.800 4.184 4.184 4.184 . 0 0 "[ ]" 1
156 1 10 GLU QG 1 14 ARG HE 5.000 . 5.800 2.470 2.470 2.470 . 0 0 "[ ]" 1
157 1 14 ARG HA 1 14 ARG QB 3.800 . 4.500 2.531 2.531 2.531 . 0 0 "[ ]" 1
158 1 14 ARG HA 1 14 ARG QG 3.800 . 4.500 2.231 2.231 2.231 . 0 0 "[ ]" 1
159 1 14 ARG H 1 14 ARG QD 5.000 . 5.800 4.481 4.481 4.481 . 0 0 "[ ]" 1
160 1 15 LYS H 1 16 MET H 2.800 . 3.500 3.532 3.532 3.532 0.032 1 0 "[ ]" 1
161 1 15 LYS H 1 15 LYS HA 2.400 . 2.700 2.361 2.361 2.361 . 0 0 "[ ]" 1
162 1 14 ARG HA 1 15 LYS H 2.800 . 3.500 2.637 2.637 2.637 . 0 0 "[ ]" 1
163 1 15 LYS H 1 15 LYS QG 5.000 . 5.800 4.140 4.140 4.140 . 0 0 "[ ]" 1
164 1 15 LYS H 1 15 LYS QD 3.800 . 4.500 4.396 4.396 4.396 . 0 0 "[ ]" 1
165 1 15 LYS HA 1 16 MET H 2.400 . 2.700 2.312 2.312 2.312 . 0 0 "[ ]" 1
166 1 15 LYS HA 1 15 LYS QB 2.400 . 2.700 2.463 2.463 2.463 . 0 0 "[ ]" 1
167 1 15 LYS HA 1 15 LYS QD 3.800 . 4.500 3.435 3.435 3.435 . 0 0 "[ ]" 1
168 1 15 LYS HA 1 15 LYS QG 2.800 . 3.500 2.196 2.196 2.196 . 0 0 "[ ]" 1
169 1 16 MET H 1 16 MET HA 2.800 . 3.500 2.787 2.787 2.787 . 0 0 "[ ]" 1
170 1 16 MET H 1 16 MET QG 5.000 . 5.800 2.992 2.992 2.992 . 0 0 "[ ]" 1
171 1 16 MET H 1 16 MET QB 3.800 . 4.500 1.982 1.982 1.982 . 0 0 "[ ]" 1
172 1 15 LYS QG 1 16 MET H 2.800 . 3.500 3.529 3.529 3.529 0.029 1 0 "[ ]" 1
173 1 16 MET HA 1 17 SER H 2.800 . 3.500 2.574 2.574 2.574 . 0 0 "[ ]" 1
174 1 16 MET HA 1 16 MET QB 5.000 . 5.800 2.544 2.544 2.544 . 0 0 "[ ]" 1
175 1 17 SER H 1 18 ARG H 2.800 . 3.500 3.512 3.512 3.512 0.012 1 0 "[ ]" 1
176 1 17 SER H 1 17 SER HA 2.800 . 3.500 2.929 2.929 2.929 . 0 0 "[ ]" 1
177 1 17 SER H 1 17 SER QB 2.800 . 3.500 2.194 2.194 2.194 . 0 0 "[ ]" 1
178 1 16 MET QB 1 17 SER H 5.000 . 5.800 2.451 2.451 2.451 . 0 0 "[ ]" 1
179 1 17 SER HA 1 18 ARG H 2.400 . 2.700 2.708 2.708 2.708 0.008 1 0 "[ ]" 1
180 1 17 SER HA 1 17 SER QB 3.800 . 4.500 2.380 2.380 2.380 . 0 0 "[ ]" 1
181 1 17 SER QB 1 18 ARG H 5.000 . 5.800 3.980 3.980 3.980 . 0 0 "[ ]" 1
182 1 18 ARG H 1 18 ARG HA 2.400 . 2.700 2.942 2.942 2.942 0.242 1 0 "[ ]" 1
183 1 18 ARG H 1 20 LEU H 3.800 . 4.500 4.541 4.541 4.541 0.041 1 0 "[ ]" 1
184 1 15 LYS HA 1 18 ARG H 5.000 . 5.800 5.462 5.462 5.462 . 0 0 "[ ]" 1
185 1 18 ARG H 1 18 ARG QB 5.000 . 5.800 2.589 2.589 2.589 . 0 0 "[ ]" 1
186 1 18 ARG H 1 18 ARG QG 5.000 . 5.800 3.178 3.178 3.178 . 0 0 "[ ]" 1
187 1 18 ARG HA 1 19 GLY H 2.800 . 3.500 2.323 2.323 2.323 . 0 0 "[ ]" 1
188 1 18 ARG HA 1 18 ARG QD 5.000 . 5.800 2.136 2.136 2.136 . 0 0 "[ ]" 1
189 1 18 ARG HA 1 18 ARG QB 5.000 . 5.800 2.434 2.434 2.434 . 0 0 "[ ]" 1
190 1 18 ARG HA 1 18 ARG QG 5.000 . 5.800 2.575 2.575 2.575 . 0 0 "[ ]" 1
191 1 19 GLY H 1 20 LEU H 3.800 . 4.500 3.631 3.631 3.631 . 0 0 "[ ]" 1
192 1 19 GLY H 1 19 GLY QA 2.400 . 2.700 2.250 2.250 2.250 . 0 0 "[ ]" 1
193 1 19 GLY QA 1 20 LEU H 2.800 . 3.500 2.577 2.577 2.577 . 0 0 "[ ]" 1
194 1 20 LEU H 1 20 LEU QB 3.800 . 4.500 2.163 2.163 2.163 . 0 0 "[ ]" 1
195 1 20 LEU HA 1 20 LEU QB 3.800 . 4.500 2.180 2.180 2.180 . 0 0 "[ ]" 1
196 1 20 LEU QB 1 20 LEU QD 2.400 . 2.700 1.934 1.934 1.934 . 0 0 "[ ]" 1
197 1 20 LEU HA 1 20 LEU HG 2.800 . 3.500 3.480 3.480 3.480 . 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 6
_Distance_constraint_stats_list.Viol_count 2
_Distance_constraint_stats_list.Viol_total 0.050
_Distance_constraint_stats_list.Viol_max 0.041
_Distance_constraint_stats_list.Viol_rms 0.0170
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0083
_Distance_constraint_stats_list.Viol_average_violations_only 0.0250
_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 1 THR 0.000 0.000 . 0 "[ ]"
1 4 GLN 0.009 0.009 1 0 "[ ]"
1 6 ALA 0.041 0.041 1 0 "[ ]"
1 7 LYS 0.009 0.009 1 0 "[ ]"
1 10 GLU 0.041 0.041 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 1 THR OG1 1 4 GLN N 3.300 2.500 3.500 3.157 3.157 3.157 . 0 0 "[ ]" 2
2 1 1 THR OG1 1 4 GLN H 2.300 . 2.500 2.292 2.292 2.292 . 0 0 "[ ]" 2
3 1 4 GLN O 1 7 LYS N 3.300 2.500 3.500 3.289 3.289 3.289 . 0 0 "[ ]" 2
4 1 4 GLN O 1 7 LYS H 2.300 . 2.500 2.509 2.509 2.509 0.009 1 0 "[ ]" 2
5 1 6 ALA O 1 10 GLU N 3.300 2.500 3.500 2.668 2.668 2.668 . 0 0 "[ ]" 2
6 1 6 ALA O 1 10 GLU H 2.300 . 2.500 1.759 1.759 1.759 0.041 1 0 "[ ]" 2
stop_
save_
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