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 |
|
|
614466 |
1hvz   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1hvz
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 76
_Distance_constraint_stats_list.Viol_count 321
_Distance_constraint_stats_list.Viol_total 531.900
_Distance_constraint_stats_list.Viol_max 0.274
_Distance_constraint_stats_list.Viol_rms 0.0436
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0175
_Distance_constraint_stats_list.Viol_average_violations_only 0.0829
_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 GLY 1.238 0.113 5 0 "[ . 1 . 2]"
1 2 PHE 7.422 0.235 1 0 "[ . 1 . 2]"
1 3 CYS 5.838 0.274 5 0 "[ . 1 . 2]"
1 4 ARG 0.457 0.093 5 0 "[ . 1 . 2]"
1 5 CYS 0.020 0.012 13 0 "[ . 1 . 2]"
1 6 LEU 0.043 0.022 13 0 "[ . 1 . 2]"
1 7 CYS 1.103 0.120 13 0 "[ . 1 . 2]"
1 8 ARG 9.389 0.256 8 0 "[ . 1 . 2]"
1 9 ARG 3.064 0.256 8 0 "[ . 1 . 2]"
1 10 GLY 7.444 0.210 19 0 "[ . 1 . 2]"
1 11 VAL 3.031 0.133 6 0 "[ . 1 . 2]"
1 12 CYS 0.290 0.041 16 0 "[ . 1 . 2]"
1 13 ARG 0.172 0.111 13 0 "[ . 1 . 2]"
1 14 CYS 0.194 0.111 13 0 "[ . 1 . 2]"
1 15 ILE 1.785 0.264 9 0 "[ . 1 . 2]"
1 16 CYS 2.744 0.274 5 0 "[ . 1 . 2]"
1 17 THR 5.384 0.232 17 0 "[ . 1 . 2]"
1 18 ARG 3.572 0.166 17 0 "[ . 1 . 2]"
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 GLY QA 1 2 PHE H 3.500 2.900 5.100 2.839 2.787 2.873 0.113 5 0 "[ . 1 . 2]" 1
2 1 1 GLY QA 1 17 THR HB 4.000 3.300 4.700 4.519 4.176 4.714 0.014 5 0 "[ . 1 . 2]" 1
3 1 1 GLY QA 1 18 ARG HA 4.000 3.300 4.700 3.903 3.884 3.936 . 0 0 "[ . 1 . 2]" 1
4 1 2 PHE H 1 3 CYS H 5.000 4.200 5.800 4.207 4.087 4.304 0.113 11 0 "[ . 1 . 2]" 1
5 1 2 PHE H 1 17 THR H 3.000 2.500 3.500 3.584 3.483 3.732 0.232 17 0 "[ . 1 . 2]" 1
6 1 2 PHE H 1 17 THR MG 5.000 4.200 7.300 4.828 4.585 5.114 . 0 0 "[ . 1 . 2]" 1
7 1 2 PHE HA 1 3 CYS H 3.000 2.500 3.500 2.318 2.265 2.392 0.235 1 0 "[ . 1 . 2]" 1
8 1 2 PHE QB 1 3 CYS H 4.000 3.300 6.700 3.478 3.165 3.903 0.135 4 0 "[ . 1 . 2]" 1
9 1 2 PHE QB 1 17 THR H 4.000 3.300 5.700 4.699 3.952 5.433 . 0 0 "[ . 1 . 2]" 1
10 1 3 CYS H 1 4 ARG H 0.000 . 5.500 4.269 3.762 4.484 . 0 0 "[ . 1 . 2]" 1
11 1 3 CYS HA 1 4 ARG H 0.000 . 5.500 2.184 2.104 2.289 . 0 0 "[ . 1 . 2]" 1
12 1 3 CYS HA 1 16 CYS HA 0.000 . 5.500 2.153 1.817 2.512 . 0 0 "[ . 1 . 2]" 1
13 1 3 CYS HA 1 16 CYS QB 5.000 4.200 6.800 4.222 3.926 4.492 0.274 5 0 "[ . 1 . 2]" 1
14 1 3 CYS HA 1 17 THR H 0.000 . 5.500 2.588 1.876 2.934 . 0 0 "[ . 1 . 2]" 1
15 1 3 CYS HB2 1 4 ARG H 5.000 4.200 5.800 4.298 4.107 4.558 0.093 5 0 "[ . 1 . 2]" 1
16 1 3 CYS HB3 1 4 ARG H 0.000 . 4.000 3.401 2.968 4.027 0.027 17 0 "[ . 1 . 2]" 1
17 1 4 ARG H 1 15 ILE H 0.000 . 5.500 4.074 3.223 5.452 . 0 0 "[ . 1 . 2]" 1
18 1 4 ARG HA 1 5 CYS H 0.000 . 5.500 2.446 2.124 3.566 . 0 0 "[ . 1 . 2]" 1
19 1 4 ARG QB 1 5 CYS H 0.000 . 6.500 3.216 1.789 4.019 . 0 0 "[ . 1 . 2]" 1
20 1 5 CYS H 1 6 LEU HA 5.000 4.200 5.800 5.033 4.553 5.368 . 0 0 "[ . 1 . 2]" 1
21 1 5 CYS HA 1 6 LEU H 0.000 . 5.500 2.423 2.137 3.315 . 0 0 "[ . 1 . 2]" 1
22 1 5 CYS HA 1 14 CYS HA 0.000 . 5.500 1.892 1.187 2.601 . 0 0 "[ . 1 . 2]" 1
23 1 5 CYS HA 1 15 ILE H 0.000 . 5.500 3.307 2.303 5.138 . 0 0 "[ . 1 . 2]" 1
24 1 5 CYS QB 1 6 LEU H 4.000 3.300 5.700 3.762 3.288 4.002 0.012 13 0 "[ . 1 . 2]" 1
25 1 6 LEU H 1 7 CYS H 0.000 . 5.500 3.783 2.165 4.429 . 0 0 "[ . 1 . 2]" 1
26 1 6 LEU H 1 14 CYS HA 0.000 . 5.500 3.255 2.248 5.522 0.022 13 0 "[ . 1 . 2]" 1
27 1 6 LEU HA 1 7 CYS H 0.000 . 5.500 2.455 2.116 3.530 . 0 0 "[ . 1 . 2]" 1
28 1 7 CYS HA 1 8 ARG H 0.000 . 5.500 2.145 2.055 2.312 . 0 0 "[ . 1 . 2]" 1
29 1 7 CYS HA 1 8 ARG HA 5.000 4.200 5.800 4.387 4.361 4.430 . 0 0 "[ . 1 . 2]" 1
30 1 7 CYS HA 1 12 CYS HA 0.000 . 5.500 2.107 1.496 2.910 . 0 0 "[ . 1 . 2]" 1
31 1 7 CYS HB2 1 8 ARG H 5.000 4.200 5.800 4.323 4.102 4.470 0.098 16 0 "[ . 1 . 2]" 1
32 1 7 CYS HB3 1 8 ARG H 3.000 2.500 3.500 3.312 2.811 3.620 0.120 13 0 "[ . 1 . 2]" 1
33 1 7 CYS HB3 1 10 GLY H 5.000 4.200 5.800 5.433 4.991 5.812 0.012 13 0 "[ . 1 . 2]" 1
34 1 7 CYS HB3 1 12 CYS HA 4.000 3.300 4.700 3.513 3.259 4.225 0.041 16 0 "[ . 1 . 2]" 1
35 1 8 ARG H 1 10 GLY H 5.000 4.200 5.800 4.471 4.179 4.667 0.021 20 0 "[ . 1 . 2]" 1
36 1 8 ARG H 1 11 VAL H 2.500 . 3.500 3.457 3.217 3.575 0.075 6 0 "[ . 1 . 2]" 1
37 1 8 ARG H 1 11 VAL HB 4.000 3.300 4.700 4.326 3.302 4.730 0.030 7 0 "[ . 1 . 2]" 1
38 1 8 ARG H 1 12 CYS HA 0.000 . 5.500 2.662 2.071 3.588 . 0 0 "[ . 1 . 2]" 1
39 1 8 ARG HA 1 9 ARG H 2.500 . 3.000 2.342 2.249 2.417 . 0 0 "[ . 1 . 2]" 1
40 1 8 ARG HA 1 9 ARG HA 5.000 4.200 5.800 4.297 4.280 4.330 . 0 0 "[ . 1 . 2]" 1
41 1 8 ARG HA 1 10 GLY H 4.000 3.300 4.700 4.872 4.846 4.910 0.210 19 0 "[ . 1 . 2]" 1
42 1 8 ARG HA 1 11 VAL H 5.000 4.200 5.800 4.555 4.401 4.656 . 0 0 "[ . 1 . 2]" 1
43 1 8 ARG QB 1 9 ARG H 4.000 3.300 5.700 3.180 3.044 3.322 0.256 8 0 "[ . 1 . 2]" 1
44 1 8 ARG QB 1 10 GLY H 5.000 4.200 6.800 4.125 4.080 4.172 0.120 17 0 "[ . 1 . 2]" 1
45 1 8 ARG QG 1 9 ARG QB 5.000 4.200 7.800 4.277 4.131 6.030 0.069 15 0 "[ . 1 . 2]" 1
46 1 8 ARG QG 1 10 GLY H 4.000 3.300 5.700 5.397 4.936 5.672 . 0 0 "[ . 1 . 2]" 1
47 1 8 ARG QG 1 11 VAL H 5.000 4.200 6.800 4.589 4.186 4.991 0.014 15 0 "[ . 1 . 2]" 1
48 1 9 ARG H 1 10 GLY H 4.000 3.300 4.700 3.970 3.948 3.986 . 0 0 "[ . 1 . 2]" 1
49 1 9 ARG HA 1 10 GLY H 2.500 . 3.000 2.301 2.263 2.333 . 0 0 "[ . 1 . 2]" 1
50 1 9 ARG QB 1 10 GLY H 3.500 2.900 5.100 3.923 3.798 4.015 . 0 0 "[ . 1 . 2]" 1
51 1 9 ARG QB 1 10 GLY QA 4.000 3.300 6.700 4.142 4.010 4.291 . 0 0 "[ . 1 . 2]" 1
52 1 9 ARG QB 1 11 VAL H 4.000 3.300 5.700 4.969 4.740 5.166 . 0 0 "[ . 1 . 2]" 1
53 1 10 GLY H 1 11 VAL H 2.500 . 3.000 2.182 2.001 2.381 . 0 0 "[ . 1 . 2]" 1
54 1 10 GLY QA 1 11 VAL H 3.500 2.900 4.100 2.868 2.840 2.904 0.060 6 0 "[ . 1 . 2]" 1
55 1 10 GLY QA 1 11 VAL QG 4.000 3.300 8.700 3.208 3.167 3.245 0.133 6 0 "[ . 1 . 2]" 1
56 1 11 VAL HA 1 12 CYS H 2.500 . 3.000 2.178 2.140 2.307 . 0 0 "[ . 1 . 2]" 1
57 1 11 VAL HB 1 12 CYS H 4.000 3.300 4.700 3.744 3.265 4.413 0.035 20 0 "[ . 1 . 2]" 1
58 1 11 VAL QG 1 12 CYS HA 5.000 4.200 7.800 4.379 4.171 4.520 0.029 4 0 "[ . 1 . 2]" 1
59 1 12 CYS HA 1 13 ARG H 0.000 . 5.500 2.257 2.129 2.650 . 0 0 "[ . 1 . 2]" 1
60 1 12 CYS QB 1 13 ARG H 0.000 . 6.500 3.685 3.128 3.968 . 0 0 "[ . 1 . 2]" 1
61 1 13 ARG HA 1 14 CYS H 0.000 . 5.500 2.489 2.138 3.427 . 0 0 "[ . 1 . 2]" 1
62 1 13 ARG QB 1 14 CYS H 4.000 3.300 5.700 3.647 3.189 3.987 0.111 13 0 "[ . 1 . 2]" 1
63 1 14 CYS HA 1 15 ILE H 0.000 . 5.500 2.284 2.138 2.840 . 0 0 "[ . 1 . 2]" 1
64 1 14 CYS HA 1 15 ILE HA 5.000 4.200 5.800 4.432 4.333 4.674 . 0 0 "[ . 1 . 2]" 1
65 1 15 ILE HA 1 16 CYS H 3.000 2.500 3.500 2.622 2.236 3.504 0.264 9 0 "[ . 1 . 2]" 1
66 1 16 CYS H 1 17 THR HA 0.000 . 5.500 5.093 4.620 5.527 0.027 13 0 "[ . 1 . 2]" 1
67 1 16 CYS HA 1 17 THR H 0.000 . 5.500 2.173 2.105 2.360 . 0 0 "[ . 1 . 2]" 1
68 1 16 CYS HA 1 17 THR HA 5.000 4.200 5.800 4.415 4.385 4.513 . 0 0 "[ . 1 . 2]" 1
69 1 16 CYS QB 1 17 THR H 3.500 3.000 6.000 3.501 2.959 3.982 0.041 13 0 "[ . 1 . 2]" 1
70 1 17 THR HA 1 18 ARG H 2.500 . 3.000 2.297 2.252 2.343 . 0 0 "[ . 1 . 2]" 1
71 1 17 THR HB 1 18 ARG H 4.000 3.300 4.700 3.212 3.172 3.284 0.128 2 0 "[ . 1 . 2]" 1
72 1 17 THR MG 1 18 ARG H 4.000 3.300 6.300 3.210 3.134 3.275 0.166 17 0 "[ . 1 . 2]" 1
73 1 17 THR MG 1 18 ARG HA 5.000 4.200 7.500 5.298 5.243 5.348 . 0 0 "[ . 1 . 2]" 1
74 1 17 THR MG 1 18 ARG QB 4.000 3.300 7.300 4.668 4.349 5.202 . 0 0 "[ . 1 . 2]" 1
75 1 17 THR MG 1 18 ARG QD 4.000 3.300 7.300 5.749 3.795 6.873 . 0 0 "[ . 1 . 2]" 1
76 1 17 THR MG 1 18 ARG QG 3.500 2.900 6.500 4.917 3.544 6.062 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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