NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
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372889 |
1djf   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1djf
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 126
_Distance_constraint_stats_list.Viol_count 7
_Distance_constraint_stats_list.Viol_total 1.079
_Distance_constraint_stats_list.Viol_max 0.429
_Distance_constraint_stats_list.Viol_rms 0.0459
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0086
_Distance_constraint_stats_list.Viol_average_violations_only 0.1542
_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 GLN 0.000 0.000 . 0 "[ ]"
1 2 ALA 0.164 0.164 1 0 "[ ]"
1 3 PRO 0.300 0.164 1 0 "[ ]"
1 4 ALA 0.136 0.069 1 0 "[ ]"
1 5 TYR 0.199 0.199 1 0 "[ ]"
1 6 LYS 0.000 0.000 . 0 "[ ]"
1 7 LYS 0.000 0.000 . 0 "[ ]"
1 8 ALA 0.199 0.199 1 0 "[ ]"
1 9 ALA 0.000 0.000 . 0 "[ ]"
1 10 LYS 0.487 0.429 1 0 "[ ]"
1 11 LYS 0.522 0.429 1 0 "[ ]"
1 12 LEU 0.000 0.000 . 0 "[ ]"
1 13 ALA 0.000 0.000 . 0 "[ ]"
1 14 GLU 0.152 0.093 1 0 "[ ]"
1 15 SER 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 GLN HA 1 2 ALA H 2.800 . 3.100 2.308 2.308 2.308 . 0 0 "[ ]" 1
2 1 1 GLN HB2 1 2 ALA H 5.000 . 5.500 4.299 4.299 4.299 . 0 0 "[ ]" 1
3 1 2 ALA H 1 3 PRO HD2 3.900 . 4.300 4.464 4.464 4.464 0.164 1 0 "[ ]" 1
4 1 2 ALA H 1 3 PRO HD3 5.000 . 5.500 3.571 3.571 3.571 . 0 0 "[ ]" 1
5 1 2 ALA HA 1 3 PRO HD2 5.000 . 5.500 2.091 2.091 2.091 . 0 0 "[ ]" 1
6 1 2 ALA HA 1 3 PRO HD3 3.900 . 4.300 2.431 2.431 2.431 . 0 0 "[ ]" 1
7 1 2 ALA MB 1 3 PRO HD2 3.900 . 5.300 3.583 3.583 3.583 . 0 0 "[ ]" 1
8 1 2 ALA MB 1 3 PRO HD3 3.900 . 5.300 4.005 4.005 4.005 . 0 0 "[ ]" 1
9 1 2 ALA MB 1 3 PRO QG 3.900 . 6.300 4.809 4.809 4.809 . 0 0 "[ ]" 1
10 1 3 PRO HA 1 4 ALA H 2.800 . 3.100 2.653 2.653 2.653 . 0 0 "[ ]" 1
11 1 3 PRO HB2 1 4 ALA H 3.900 . 4.300 4.369 4.369 4.369 0.069 1 0 "[ ]" 1
12 1 3 PRO HB3 1 4 ALA H 5.000 . 5.500 4.685 4.685 4.685 . 0 0 "[ ]" 1
13 1 3 PRO HB3 1 5 TYR H 6.000 . 6.500 5.622 5.622 5.622 . 0 0 "[ ]" 1
14 1 3 PRO HB3 1 5 TYR QD 6.000 . 8.500 4.962 4.962 4.962 . 0 0 "[ ]" 1
15 1 3 PRO HB3 1 5 TYR QE 6.000 . 8.500 3.692 3.692 3.692 . 0 0 "[ ]" 1
16 1 3 PRO HB3 1 6 LYS H 6.000 . 6.500 4.389 4.389 4.389 . 0 0 "[ ]" 1
17 1 3 PRO HD2 1 4 ALA H 3.900 . 4.300 4.366 4.366 4.366 0.066 1 0 "[ ]" 1
18 1 3 PRO HD2 1 6 LYS QB 5.000 . 6.500 5.300 5.300 5.300 . 0 0 "[ ]" 1
19 1 3 PRO HD2 1 6 LYS QD 6.000 . 7.500 5.946 5.946 5.946 . 0 0 "[ ]" 1
20 1 3 PRO HD3 1 4 ALA H 5.000 . 5.500 4.887 4.887 4.887 . 0 0 "[ ]" 1
21 1 3 PRO QG 1 4 ALA H 5.000 . 6.500 4.553 4.553 4.553 . 0 0 "[ ]" 1
22 1 3 PRO QG 1 5 TYR H 6.000 . 7.500 5.936 5.936 5.936 . 0 0 "[ ]" 1
23 1 3 PRO QG 1 5 TYR QD 6.000 . 9.500 5.900 5.900 5.900 . 0 0 "[ ]" 1
24 1 3 PRO QG 1 5 TYR QE 6.000 . 9.500 5.269 5.269 5.269 . 0 0 "[ ]" 1
25 1 3 PRO QG 1 6 LYS H 6.000 . 7.500 4.869 4.869 4.869 . 0 0 "[ ]" 1
26 1 4 ALA H 1 5 TYR H 2.800 . 3.100 2.731 2.731 2.731 . 0 0 "[ ]" 1
27 1 4 ALA HA 1 5 TYR H 3.900 . 4.300 3.579 3.579 3.579 . 0 0 "[ ]" 1
28 1 4 ALA HA 1 6 LYS H 5.000 . 5.500 4.230 4.230 4.230 . 0 0 "[ ]" 1
29 1 4 ALA HA 1 7 LYS H 3.900 . 4.300 3.481 3.481 3.481 . 0 0 "[ ]" 1
30 1 4 ALA MB 1 5 TYR H 2.800 . 4.100 2.391 2.391 2.391 . 0 0 "[ ]" 1
31 1 4 ALA MB 1 5 TYR QB 3.900 . 6.300 3.719 3.719 3.719 . 0 0 "[ ]" 1
32 1 4 ALA MB 1 5 TYR QD 3.900 . 7.300 3.698 3.698 3.698 . 0 0 "[ ]" 1
33 1 5 TYR H 1 6 LYS H 2.800 . 3.100 2.688 2.688 2.688 . 0 0 "[ ]" 1
34 1 5 TYR H 1 7 LYS H 5.000 . 5.500 4.294 4.294 4.294 . 0 0 "[ ]" 1
35 1 5 TYR HA 1 6 LYS H 3.900 . 4.300 3.545 3.545 3.545 . 0 0 "[ ]" 1
36 1 5 TYR HA 1 7 LYS H 5.000 . 5.500 4.383 4.383 4.383 . 0 0 "[ ]" 1
37 1 5 TYR HA 1 8 ALA H 2.800 . 3.100 3.299 3.299 3.299 0.199 1 0 "[ ]" 1
38 1 5 TYR HA 1 8 ALA MB 2.800 . 4.100 2.521 2.521 2.521 . 0 0 "[ ]" 1
39 1 5 TYR HA 1 9 ALA H 5.000 . 5.500 4.152 4.152 4.152 . 0 0 "[ ]" 1
40 1 5 TYR QB 1 6 LYS H 2.800 . 4.100 3.498 3.498 3.498 . 0 0 "[ ]" 1
41 1 5 TYR QB 1 6 LYS QB 5.000 . 7.500 4.752 4.752 4.752 . 0 0 "[ ]" 1
42 1 5 TYR QB 1 6 LYS QE 5.000 . 7.500 6.039 6.039 6.039 . 0 0 "[ ]" 1
43 1 5 TYR QB 1 7 LYS H 5.000 . 6.500 5.202 5.202 5.202 . 0 0 "[ ]" 1
44 1 5 TYR QB 1 8 ALA MB 3.900 . 6.300 3.808 3.808 3.808 . 0 0 "[ ]" 1
45 1 5 TYR QD 1 6 LYS H 5.000 . 7.500 3.073 3.073 3.073 . 0 0 "[ ]" 1
46 1 5 TYR QD 1 6 LYS HA 5.000 . 7.500 3.337 3.337 3.337 . 0 0 "[ ]" 1
47 1 5 TYR QD 1 6 LYS QB 5.000 . 8.500 3.813 3.813 3.813 . 0 0 "[ ]" 1
48 1 5 TYR QD 1 6 LYS QD 6.000 . 9.500 5.816 5.816 5.816 . 0 0 "[ ]" 1
49 1 5 TYR QD 1 6 LYS QE 6.000 . 9.500 4.728 4.728 4.728 . 0 0 "[ ]" 1
50 1 5 TYR QD 1 8 ALA MB 5.000 . 8.500 4.776 4.776 4.776 . 0 0 "[ ]" 1
51 1 5 TYR QE 1 6 LYS H 5.000 . 7.500 3.807 3.807 3.807 . 0 0 "[ ]" 1
52 1 5 TYR QE 1 6 LYS HA 5.000 . 7.500 3.776 3.776 3.776 . 0 0 "[ ]" 1
53 1 5 TYR QE 1 6 LYS QB 6.000 . 9.500 3.505 3.505 3.505 . 0 0 "[ ]" 1
54 1 5 TYR QE 1 6 LYS QD 6.000 . 9.500 4.941 4.941 4.941 . 0 0 "[ ]" 1
55 1 5 TYR QE 1 6 LYS QE 6.000 . 9.500 3.504 3.504 3.504 . 0 0 "[ ]" 1
56 1 5 TYR QE 1 8 ALA MB 6.000 . 9.500 6.443 6.443 6.443 . 0 0 "[ ]" 1
57 1 6 LYS H 1 7 LYS H 2.800 . 3.100 2.634 2.634 2.634 . 0 0 "[ ]" 1
58 1 6 LYS H 1 8 ALA H 5.000 . 5.500 4.015 4.015 4.015 . 0 0 "[ ]" 1
59 1 6 LYS HA 1 7 LYS H 3.900 . 4.300 3.569 3.569 3.569 . 0 0 "[ ]" 1
60 1 6 LYS QB 1 7 LYS H 3.900 . 5.300 2.511 2.511 2.511 . 0 0 "[ ]" 1
61 1 7 LYS H 1 8 ALA H 2.800 . 3.100 2.614 2.614 2.614 . 0 0 "[ ]" 1
62 1 7 LYS H 1 9 ALA H 5.000 . 5.500 4.174 4.174 4.174 . 0 0 "[ ]" 1
63 1 7 LYS HA 1 8 ALA H 3.900 . 4.300 3.565 3.565 3.565 . 0 0 "[ ]" 1
64 1 7 LYS HA 1 10 LYS QB 3.900 . 5.300 2.758 2.758 2.758 . 0 0 "[ ]" 1
65 1 7 LYS HA 1 11 LYS H 5.000 . 5.500 4.432 4.432 4.432 . 0 0 "[ ]" 1
66 1 7 LYS QB 1 8 ALA H 2.800 . 4.100 2.585 2.585 2.585 . 0 0 "[ ]" 1
67 1 7 LYS QB 1 9 ALA H 5.000 . 6.500 4.729 4.729 4.729 . 0 0 "[ ]" 1
68 1 7 LYS QD 1 8 ALA H 5.000 . 6.500 4.443 4.443 4.443 . 0 0 "[ ]" 1
69 1 7 LYS HG3 1 8 ALA H 5.000 . 5.500 5.103 5.103 5.103 . 0 0 "[ ]" 1
70 1 8 ALA H 1 9 ALA H 2.800 . 3.100 2.648 2.648 2.648 . 0 0 "[ ]" 1
71 1 8 ALA H 1 10 LYS H 5.000 . 5.500 4.147 4.147 4.147 . 0 0 "[ ]" 1
72 1 8 ALA HA 1 9 ALA H 3.900 . 4.300 3.567 3.567 3.567 . 0 0 "[ ]" 1
73 1 8 ALA HA 1 11 LYS H 3.900 . 4.300 3.542 3.542 3.542 . 0 0 "[ ]" 1
74 1 8 ALA HA 1 11 LYS QB 3.900 . 5.300 2.883 2.883 2.883 . 0 0 "[ ]" 1
75 1 8 ALA MB 1 9 ALA H 2.800 . 4.100 2.455 2.455 2.455 . 0 0 "[ ]" 1
76 1 8 ALA MB 1 12 LEU QD 3.900 . 7.700 4.299 4.299 4.299 . 0 0 "[ ]" 1
77 1 9 ALA H 1 10 LYS H 2.800 . 3.100 2.671 2.671 2.671 . 0 0 "[ ]" 1
78 1 9 ALA H 1 11 LYS H 5.000 . 5.500 4.113 4.113 4.113 . 0 0 "[ ]" 1
79 1 9 ALA H 1 12 LEU QD 6.000 . 8.900 5.392 5.392 5.392 . 0 0 "[ ]" 1
80 1 9 ALA HA 1 10 LYS H 3.900 . 4.300 3.570 3.570 3.570 . 0 0 "[ ]" 1
81 1 9 ALA HA 1 12 LEU H 3.900 . 4.300 3.418 3.418 3.418 . 0 0 "[ ]" 1
82 1 9 ALA HA 1 12 LEU HB2 3.900 . 4.300 3.168 3.168 3.168 . 0 0 "[ ]" 1
83 1 9 ALA HA 1 12 LEU HB3 3.900 . 4.300 3.064 3.064 3.064 . 0 0 "[ ]" 1
84 1 9 ALA HA 1 12 LEU QD 3.900 . 6.700 3.542 3.542 3.542 . 0 0 "[ ]" 1
85 1 9 ALA MB 1 10 LYS H 2.800 . 4.100 2.566 2.566 2.566 . 0 0 "[ ]" 1
86 1 10 LYS H 1 11 LYS H 2.800 . 3.100 2.643 2.643 2.643 . 0 0 "[ ]" 1
87 1 10 LYS H 1 12 LEU H 5.000 . 5.500 4.165 4.165 4.165 . 0 0 "[ ]" 1
88 1 10 LYS H 1 12 LEU QD 6.000 . 8.900 5.917 5.917 5.917 . 0 0 "[ ]" 1
89 1 10 LYS HA 1 11 LYS H 2.800 . 3.100 3.529 3.529 3.529 0.429 1 0 "[ ]" 1
90 1 10 LYS HA 1 13 ALA H 3.900 . 4.300 3.600 3.600 3.600 . 0 0 "[ ]" 1
91 1 10 LYS HA 1 13 ALA MB 2.800 . 4.100 2.943 2.943 2.943 . 0 0 "[ ]" 1
92 1 10 LYS HA 1 14 GLU H 3.900 . 4.300 4.358 4.358 4.358 0.058 1 0 "[ ]" 1
93 1 10 LYS QB 1 11 LYS H 3.900 . 5.300 2.700 2.700 2.700 . 0 0 "[ ]" 1
94 1 11 LYS H 1 12 LEU H 2.800 . 3.100 2.532 2.532 2.532 . 0 0 "[ ]" 1
95 1 11 LYS H 1 13 ALA H 5.000 . 5.500 3.959 3.959 3.959 . 0 0 "[ ]" 1
96 1 11 LYS HA 1 12 LEU H 3.900 . 4.300 3.565 3.565 3.565 . 0 0 "[ ]" 1
97 1 11 LYS HA 1 14 GLU H 3.900 . 4.300 3.460 3.460 3.460 . 0 0 "[ ]" 1
98 1 11 LYS HA 1 14 GLU QB 3.900 . 5.300 2.962 2.962 2.962 . 0 0 "[ ]" 1
99 1 11 LYS HA 1 14 GLU HG2 5.000 . 5.500 5.593 5.593 5.593 0.093 1 0 "[ ]" 1
100 1 11 LYS HA 1 14 GLU HG3 5.000 . 5.500 4.186 4.186 4.186 . 0 0 "[ ]" 1
101 1 11 LYS HA 1 15 SER H 3.900 . 4.300 3.145 3.145 3.145 . 0 0 "[ ]" 1
102 1 11 LYS QB 1 12 LEU H 3.900 . 5.300 2.573 2.573 2.573 . 0 0 "[ ]" 1
103 1 11 LYS QB 1 12 LEU QD 5.000 . 8.900 4.168 4.168 4.168 . 0 0 "[ ]" 1
104 1 11 LYS QG 1 12 LEU H 3.900 . 5.300 4.011 4.011 4.011 . 0 0 "[ ]" 1
105 1 12 LEU H 1 13 ALA H 2.800 . 3.100 2.603 2.603 2.603 . 0 0 "[ ]" 1
106 1 12 LEU H 1 14 GLU H 5.000 . 5.500 4.206 4.206 4.206 . 0 0 "[ ]" 1
107 1 12 LEU HA 1 13 ALA H 3.900 . 4.300 3.520 3.520 3.520 . 0 0 "[ ]" 1
108 1 12 LEU HA 1 14 GLU H 5.000 . 5.500 4.511 4.511 4.511 . 0 0 "[ ]" 1
109 1 12 LEU HA 1 15 SER H 5.000 . 5.500 4.199 4.199 4.199 . 0 0 "[ ]" 1
110 1 12 LEU HB2 1 13 ALA H 3.900 . 4.300 3.814 3.814 3.814 . 0 0 "[ ]" 1
111 1 12 LEU HB3 1 13 ALA H 3.900 . 4.300 2.930 2.930 2.930 . 0 0 "[ ]" 1
112 1 12 LEU QD 1 13 ALA H 5.000 . 7.900 4.209 4.209 4.209 . 0 0 "[ ]" 1
113 1 12 LEU QD 1 13 ALA HA 5.000 . 7.900 4.609 4.609 4.609 . 0 0 "[ ]" 1
114 1 12 LEU QD 1 13 ALA MB 6.000 . 9.900 4.481 4.481 4.481 . 0 0 "[ ]" 1
115 1 12 LEU HG 1 13 ALA H 6.000 . 6.500 4.500 4.500 4.500 . 0 0 "[ ]" 1
116 1 13 ALA H 1 14 GLU H 2.800 . 3.100 2.414 2.414 2.414 . 0 0 "[ ]" 1
117 1 13 ALA H 1 15 SER H 3.900 . 4.300 4.137 4.137 4.137 . 0 0 "[ ]" 1
118 1 13 ALA HA 1 14 GLU H 3.900 . 4.300 3.556 3.556 3.556 . 0 0 "[ ]" 1
119 1 13 ALA MB 1 14 GLU H 2.800 . 4.100 2.604 2.604 2.604 . 0 0 "[ ]" 1
120 1 13 ALA MB 1 14 GLU HA 5.000 . 6.500 3.932 3.932 3.932 . 0 0 "[ ]" 1
121 1 13 ALA MB 1 14 GLU QB 5.000 . 7.500 4.079 4.079 4.079 . 0 0 "[ ]" 1
122 1 13 ALA MB 1 14 GLU HG2 5.000 . 6.500 3.619 3.619 3.619 . 0 0 "[ ]" 1
123 1 13 ALA MB 1 14 GLU HG3 6.000 . 7.500 2.746 2.746 2.746 . 0 0 "[ ]" 1
124 1 14 GLU H 1 15 SER H 2.800 . 3.100 2.464 2.464 2.464 . 0 0 "[ ]" 1
125 1 14 GLU HA 1 15 SER H 3.900 . 4.300 3.588 3.588 3.588 . 0 0 "[ ]" 1
126 1 14 GLU QB 1 15 SER H 3.900 . 5.300 2.249 2.249 2.249 . 0 0 "[ ]" 1
stop_
save_
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