NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
374425 |
1ee7   |
4604 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ee7
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 122
_Distance_constraint_stats_list.Viol_count 14
_Distance_constraint_stats_list.Viol_total 1.096
_Distance_constraint_stats_list.Viol_max 0.277
_Distance_constraint_stats_list.Viol_rms 0.0358
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0090
_Distance_constraint_stats_list.Viol_average_violations_only 0.0783
_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 PHE 0.170 0.061 1 0 "[ ]"
1 3 ABA 0.170 0.061 1 0 "[ ]"
1 4 SER 0.522 0.277 1 0 "[ ]"
1 5 ABA 0.082 0.082 1 0 "[ ]"
1 7 LEU 0.486 0.277 1 0 "[ ]"
1 8 GLN 0.080 0.073 1 0 "[ ]"
1 9 GLY 0.100 0.087 1 0 "[ ]"
1 10 ABA 0.087 0.087 1 0 "[ ]"
1 11 ABA 0.011 0.011 1 0 "[ ]"
1 12 ALA 0.000 0.000 . 0 "[ ]"
1 13 ALA 0.000 0.000 . 0 "[ ]"
1 14 ABA 0.000 0.000 . 0 "[ ]"
1 15 PRO 0.206 0.206 1 0 "[ ]"
1 16 ABA 0.000 0.000 . 0 "[ ]"
1 17 ABA 0.206 0.206 1 0 "[ ]"
1 18 ABA 0.000 0.000 . 0 "[ ]"
1 19 GLN 0.000 0.000 . 0 "[ ]"
1 20 TPL 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 2 PHE H 1 2 PHE HB2 . . 2.800 2.186 2.186 2.186 . 0 0 "[ ]" 1
2 1 2 PHE H 1 3 ABA H . . 2.700 2.755 2.755 2.755 0.055 1 0 "[ ]" 1
3 1 2 PHE H 1 4 SER H . . 5.000 4.403 4.403 4.403 . 0 0 "[ ]" 1
4 1 2 PHE H 1 5 ABA H . . 6.400 4.441 4.441 4.441 . 0 0 "[ ]" 1
5 1 2 PHE HA 1 2 PHE HB2 . . 2.600 2.591 2.591 2.591 . 0 0 "[ ]" 1
6 1 2 PHE HA 1 3 ABA H . . 3.500 3.561 3.561 3.561 0.061 1 0 "[ ]" 1
7 1 2 PHE HA 1 4 SER H . . 4.500 4.489 4.489 4.489 . 0 0 "[ ]" 1
8 1 2 PHE HA 1 5 ABA H . . 3.700 3.071 3.071 3.071 . 0 0 "[ ]" 1
9 1 2 PHE HB2 1 3 ABA H . . 3.700 3.755 3.755 3.755 0.055 1 0 "[ ]" 1
10 1 2 PHE HB2 1 5 ABA H . . 6.400 5.295 5.295 5.295 . 0 0 "[ ]" 1
11 1 2 PHE QD 1 3 ABA H . . 7.400 3.742 3.742 3.742 . 0 0 "[ ]" 1
12 1 2 PHE QD 1 4 SER H . . 7.400 5.763 5.763 5.763 . 0 0 "[ ]" 1
13 1 2 PHE QD 1 5 ABA H . . 8.400 5.058 5.058 5.058 . 0 0 "[ ]" 1
14 1 3 ABA H 1 4 SER H . . 3.000 2.796 2.796 2.796 . 0 0 "[ ]" 1
15 1 3 ABA H 1 4 SER HA . . 6.400 5.312 5.312 5.312 . 0 0 "[ ]" 1
16 1 3 ABA H 1 4 SER QB . . 7.400 4.851 4.851 4.851 . 0 0 "[ ]" 1
17 1 3 ABA H 1 5 ABA H . . 4.800 3.589 3.589 3.589 . 0 0 "[ ]" 1
18 1 4 SER H 1 4 SER HA . . 2.800 2.853 2.853 2.853 0.053 1 0 "[ ]" 1
19 1 4 SER H 1 4 SER QB . . 3.500 2.402 2.402 2.402 . 0 0 "[ ]" 1
20 1 4 SER H 1 5 ABA H . . 2.800 2.383 2.383 2.383 . 0 0 "[ ]" 1
21 1 4 SER H 1 7 LEU H . . 5.000 4.825 4.825 4.825 . 0 0 "[ ]" 1
22 1 4 SER H 1 7 LEU HB3 . . 5.900 6.177 6.177 6.177 0.277 1 0 "[ ]" 1
23 1 4 SER HA 1 5 ABA H . . 3.300 3.382 3.382 3.382 0.082 1 0 "[ ]" 1
24 1 4 SER HA 1 7 LEU H . . 4.000 3.233 3.233 3.233 . 0 0 "[ ]" 1
25 1 4 SER HA 1 7 LEU HB3 . . 3.300 3.410 3.410 3.410 0.110 1 0 "[ ]" 1
26 1 4 SER HA 1 7 LEU MD1 . . 7.400 4.062 4.062 4.062 . 0 0 "[ ]" 1
27 1 4 SER HA 1 7 LEU MD2 . . 6.000 2.862 2.862 2.862 . 0 0 "[ ]" 1
28 1 4 SER QB 1 5 ABA H . . 4.200 3.232 3.232 3.232 . 0 0 "[ ]" 1
29 1 4 SER QB 1 7 LEU MD2 . . 8.400 3.954 3.954 3.954 . 0 0 "[ ]" 1
30 1 4 SER QB 1 8 GLN HE21 . . 7.400 5.121 5.121 5.121 . 0 0 "[ ]" 1
31 1 4 SER QB 1 8 GLN HE22 . . 7.400 6.469 6.469 6.469 . 0 0 "[ ]" 1
32 1 4 SER QB 1 8 GLN QG . . 8.280 4.498 4.498 4.498 . 0 0 "[ ]" 1
33 1 7 LEU H 1 7 LEU HA . . 2.900 2.711 2.711 2.711 . 0 0 "[ ]" 1
34 1 7 LEU H 1 7 LEU HB3 . . 3.200 3.219 3.219 3.219 0.019 1 0 "[ ]" 1
35 1 7 LEU H 1 8 GLN H . . 2.800 2.873 2.873 2.873 0.073 1 0 "[ ]" 1
36 1 7 LEU H 1 8 GLN HB2 . . 5.900 4.747 4.747 4.747 . 0 0 "[ ]" 1
37 1 7 LEU H 1 8 GLN HG3 . . 6.400 5.556 5.556 5.556 . 0 0 "[ ]" 1
38 1 7 LEU H 1 9 GLY H . . 4.200 4.134 4.134 4.134 . 0 0 "[ ]" 1
39 1 7 LEU HA 1 7 LEU MD1 . . 4.300 1.915 1.915 1.915 . 0 0 "[ ]" 1
40 1 7 LEU HA 1 7 LEU HG . . 4.100 2.746 2.746 2.746 . 0 0 "[ ]" 1
41 1 7 LEU HA 1 9 GLY H . . 4.300 4.217 4.217 4.217 . 0 0 "[ ]" 1
42 1 7 LEU HA 1 10 ABA H . . 3.600 3.322 3.322 3.322 . 0 0 "[ ]" 1
43 1 7 LEU HA 1 11 ABA H . . 4.400 3.754 3.754 3.754 . 0 0 "[ ]" 1
44 1 7 LEU HB3 1 8 GLN H . . 3.300 3.026 3.026 3.026 . 0 0 "[ ]" 1
45 1 7 LEU HB3 1 8 GLN HA . . 5.200 3.929 3.929 3.929 . 0 0 "[ ]" 1
46 1 7 LEU HB3 1 8 GLN QG . . 7.280 3.999 3.999 3.999 . 0 0 "[ ]" 1
47 1 7 LEU HB3 1 9 GLY H . . 6.400 5.139 5.139 5.139 . 0 0 "[ ]" 1
48 1 7 LEU MD1 1 8 GLN H . . 7.400 4.556 4.556 4.556 . 0 0 "[ ]" 1
49 1 7 LEU MD1 1 10 ABA H . . 7.400 4.545 4.545 4.545 . 0 0 "[ ]" 1
50 1 7 LEU MD1 1 11 ABA H . . 7.400 4.756 4.756 4.756 . 0 0 "[ ]" 1
51 1 7 LEU MD2 1 8 GLN H . . 7.400 4.820 4.820 4.820 . 0 0 "[ ]" 1
52 1 7 LEU HG 1 8 GLN H . . 5.000 5.006 5.006 5.006 0.006 1 0 "[ ]" 1
53 1 7 LEU HG 1 10 ABA H . . 6.400 5.809 5.809 5.809 . 0 0 "[ ]" 1
54 1 8 GLN H 1 8 GLN HB2 . . 2.700 2.107 2.107 2.107 . 0 0 "[ ]" 1
55 1 8 GLN H 1 8 GLN QG . . 4.420 2.943 2.943 2.943 . 0 0 "[ ]" 1
56 1 8 GLN H 1 8 GLN HG3 . . 4.700 3.090 3.090 3.090 . 0 0 "[ ]" 1
57 1 8 GLN H 1 9 GLY H . . 2.600 2.602 2.602 2.602 0.002 1 0 "[ ]" 1
58 1 8 GLN H 1 10 ABA H . . 5.100 4.103 4.103 4.103 . 0 0 "[ ]" 1
59 1 8 GLN HA 1 9 GLY H . . 3.600 3.572 3.572 3.572 . 0 0 "[ ]" 1
60 1 8 GLN HA 1 9 GLY HA3 . . 6.200 5.352 5.352 5.352 . 0 0 "[ ]" 1
61 1 8 GLN HA 1 10 ABA H . . 5.000 4.630 4.630 4.630 . 0 0 "[ ]" 1
62 1 8 GLN HA 1 11 ABA H . . 4.200 3.833 3.833 3.833 . 0 0 "[ ]" 1
63 1 8 GLN HB2 1 9 GLY H . . 3.400 3.073 3.073 3.073 . 0 0 "[ ]" 1
64 1 8 GLN QG 1 9 GLY H . . 5.680 4.485 4.485 4.485 . 0 0 "[ ]" 1
65 1 8 GLN HG3 1 9 GLY H . . 6.400 5.018 5.018 5.018 . 0 0 "[ ]" 1
66 1 9 GLY H 1 9 GLY HA2 . . 2.900 2.880 2.880 2.880 . 0 0 "[ ]" 1
67 1 9 GLY H 1 9 GLY HA3 . . 2.500 2.274 2.274 2.274 . 0 0 "[ ]" 1
68 1 9 GLY H 1 10 ABA H . . 2.800 2.434 2.434 2.434 . 0 0 "[ ]" 1
69 1 9 GLY HA2 1 10 ABA H . . 3.500 3.587 3.587 3.587 0.087 1 0 "[ ]" 1
70 1 9 GLY HA2 1 12 ALA H . . 3.700 3.138 3.138 3.138 . 0 0 "[ ]" 1
71 1 9 GLY HA3 1 10 ABA H . . 3.000 2.851 2.851 2.851 . 0 0 "[ ]" 1
72 1 9 GLY HA3 1 11 ABA H . . 4.900 4.911 4.911 4.911 0.011 1 0 "[ ]" 1
73 1 9 GLY HA3 1 12 ALA H . . 5.500 4.250 4.250 4.250 . 0 0 "[ ]" 1
74 1 9 GLY HA3 1 12 ALA MB . . 6.000 3.695 3.695 3.695 . 0 0 "[ ]" 1
75 1 9 GLY HA3 1 13 ALA H . . 5.000 4.959 4.959 4.959 . 0 0 "[ ]" 1
76 1 10 ABA H 1 11 ABA H . . 3.000 2.832 2.832 2.832 . 0 0 "[ ]" 1
77 1 10 ABA H 1 12 ALA H . . 4.800 3.796 3.796 3.796 . 0 0 "[ ]" 1
78 1 11 ABA H 1 12 ALA H . . 3.200 2.613 2.613 2.613 . 0 0 "[ ]" 1
79 1 12 ALA H 1 12 ALA HA . . 2.900 2.891 2.891 2.891 . 0 0 "[ ]" 1
80 1 12 ALA H 1 12 ALA MB . . 3.000 2.163 2.163 2.163 . 0 0 "[ ]" 1
81 1 12 ALA H 1 13 ALA H . . 2.800 2.322 2.322 2.322 . 0 0 "[ ]" 1
82 1 12 ALA H 1 13 ALA HA . . 5.900 4.900 4.900 4.900 . 0 0 "[ ]" 1
83 1 12 ALA H 1 14 ABA H . . 5.000 3.734 3.734 3.734 . 0 0 "[ ]" 1
84 1 12 ALA H 1 15 PRO HD3 . . 6.400 5.154 5.154 5.154 . 0 0 "[ ]" 1
85 1 12 ALA HA 1 13 ALA H . . 3.500 3.431 3.431 3.431 . 0 0 "[ ]" 1
86 1 12 ALA HA 1 13 ALA HA . . 5.900 4.582 4.582 4.582 . 0 0 "[ ]" 1
87 1 12 ALA HA 1 14 ABA H . . 4.400 3.918 3.918 3.918 . 0 0 "[ ]" 1
88 1 12 ALA HA 1 15 PRO HD3 . . 6.400 3.669 3.669 3.669 . 0 0 "[ ]" 1
89 1 13 ALA H 1 13 ALA MB . . 3.000 2.305 2.305 2.305 . 0 0 "[ ]" 1
90 1 13 ALA H 1 14 ABA H . . 2.800 2.043 2.043 2.043 . 0 0 "[ ]" 1
91 1 13 ALA H 1 15 PRO HD3 . . 5.000 4.140 4.140 4.140 . 0 0 "[ ]" 1
92 1 13 ALA HA 1 15 PRO HD3 . . 6.400 4.504 4.504 4.504 . 0 0 "[ ]" 1
93 1 13 ALA HA 1 15 PRO HG3 . . 6.400 5.425 5.425 5.425 . 0 0 "[ ]" 1
94 1 13 ALA HA 1 16 ABA H . . 5.000 3.090 3.090 3.090 . 0 0 "[ ]" 1
95 1 13 ALA HA 1 17 ABA H . . 6.400 3.864 3.864 3.864 . 0 0 "[ ]" 1
96 1 13 ALA MB 1 15 PRO HD3 . . 7.400 5.017 5.017 5.017 . 0 0 "[ ]" 1
97 1 14 ABA H 1 15 PRO HD3 . . 4.400 2.648 2.648 2.648 . 0 0 "[ ]" 1
98 1 14 ABA H 1 15 PRO HG3 . . 6.400 4.737 4.737 4.737 . 0 0 "[ ]" 1
99 1 14 ABA H 1 16 ABA H . . 5.000 4.546 4.546 4.546 . 0 0 "[ ]" 1
100 1 14 ABA H 1 17 ABA H . . 5.100 4.877 4.877 4.877 . 0 0 "[ ]" 1
101 1 15 PRO HA 1 17 ABA H . . 4.100 4.026 4.026 4.026 . 0 0 "[ ]" 1
102 1 15 PRO HA 1 18 ABA H . . 6.200 2.951 2.951 2.951 . 0 0 "[ ]" 1
103 1 15 PRO HB2 1 16 ABA H . . 3.400 2.747 2.747 2.747 . 0 0 "[ ]" 1
104 1 15 PRO HB2 1 17 ABA H . . 5.700 5.056 5.056 5.056 . 0 0 "[ ]" 1
105 1 15 PRO HB2 1 18 ABA H . . 6.400 5.107 5.107 5.107 . 0 0 "[ ]" 1
106 1 15 PRO HD3 1 16 ABA H . . 4.400 3.812 3.812 3.812 . 0 0 "[ ]" 1
107 1 15 PRO HD3 1 17 ABA H . . 5.000 5.206 5.206 5.206 0.206 1 0 "[ ]" 1
108 1 15 PRO HG3 1 16 ABA H . . 5.000 3.777 3.777 3.777 . 0 0 "[ ]" 1
109 1 15 PRO HG3 1 17 ABA H . . 6.400 6.153 6.153 6.153 . 0 0 "[ ]" 1
110 1 17 ABA H 1 18 ABA H . . 3.000 2.558 2.558 2.558 . 0 0 "[ ]" 1
111 1 17 ABA H 1 19 GLN QG . . 6.000 4.401 4.401 4.401 . 0 0 "[ ]" 1
112 1 18 ABA H 1 19 GLN H . . 3.200 2.807 2.807 2.807 . 0 0 "[ ]" 1
113 1 18 ABA H 1 19 GLN HA . . 6.300 5.291 5.291 5.291 . 0 0 "[ ]" 1
114 1 18 ABA H 1 19 GLN QB . . 6.140 4.862 4.862 4.862 . 0 0 "[ ]" 1
115 1 18 ABA H 1 19 GLN HB3 . . 6.400 6.348 6.348 6.348 . 0 0 "[ ]" 1
116 1 18 ABA H 1 19 GLN QG . . 7.400 4.129 4.129 4.129 . 0 0 "[ ]" 1
117 1 19 GLN H 1 19 GLN QB . . 3.210 2.390 2.390 2.390 . 0 0 "[ ]" 1
118 1 19 GLN H 1 19 GLN HB3 . . 3.700 3.564 3.564 3.564 . 0 0 "[ ]" 1
119 1 19 GLN HB3 1 20 TPL HD1 . . 6.400 6.319 6.319 6.319 . 0 0 "[ ]" 1
120 1 19 GLN QG 1 20 TPL HD1 . . 7.400 6.224 6.224 6.224 . 0 0 "[ ]" 1
121 1 20 TPL HA 1 20 TPL HD1 . . 5.000 4.969 4.969 4.969 . 0 0 "[ ]" 1
122 1 20 TPL HA 1 20 TPL HE3 . . 5.000 1.974 1.974 1.974 . 0 0 "[ ]" 1
stop_
save_
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