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 |
|
|
481842 |
1i6y   |
5201 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1i6y
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 63
_Distance_constraint_stats_list.Viol_count 237
_Distance_constraint_stats_list.Viol_total 7942.138
_Distance_constraint_stats_list.Viol_max 8.433
_Distance_constraint_stats_list.Viol_rms 1.3355
_Distance_constraint_stats_list.Viol_average_all_restraints 0.5603
_Distance_constraint_stats_list.Viol_average_violations_only 2.2341
_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 CYS 90.880 8.433 6 15 [*****+**-******]
1 3 ARG 201.041 5.123 10 15 [*******-*+*****]
1 4 VAL 217.107 5.343 14 15 [**********-**+*]
1 5 VAL 18.550 1.399 4 13 "[ *+-**********]"
1 6 ARG 80.473 4.005 10 15 [****-****+*****]
1 7 GLY 242.862 5.343 14 15 [-************+*]
1 8 ASP 52.952 3.003 13 13 "[ ***.*****-*+**]"
1 9 TYR 154.705 8.433 6 15 [*****+**-******]
1 10 LEU 0.000 0.000 . 0 "[ . 1 .]"
1 11 ASP 0.000 0.000 . 0 "[ . 1 .]"
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 CYS H 1 2 CYS QB 3.300 . 4.180 2.578 2.004 3.246 . 0 0 "[ . 1 .]" 1
2 1 2 CYS H 1 3 ARG H 5.000 . 5.000 3.929 2.929 4.660 . 0 0 "[ . 1 .]" 1
3 1 2 CYS H 1 9 TYR H 6.000 3.000 6.000 11.581 9.249 14.433 8.433 6 15 [*****+*-*******] 1
4 1 2 CYS HA 1 3 ARG H 3.300 . 3.300 2.451 2.229 2.882 . 0 0 "[ . 1 .]" 1
5 1 2 CYS HA 1 3 ARG HA 5.000 . 5.000 4.495 4.444 4.610 . 0 0 "[ . 1 .]" 1
6 1 2 CYS HA 1 3 ARG HG3 5.000 . 6.530 5.290 4.275 6.613 0.083 5 0 "[ . 1 .]" 1
7 1 2 CYS QB 1 3 ARG H 3.300 . 4.180 3.507 1.903 3.992 . 0 0 "[ . 1 .]" 1
8 1 2 CYS QB 1 9 TYR QB 6.000 3.000 8.060 7.449 4.720 9.127 1.067 5 4 "[ + *-1 *.]" 1
9 1 2 CYS QB 1 9 TYR QD 6.000 3.000 8.810 7.738 3.893 9.919 1.109 14 3 "[ * -1 +.]" 1
10 1 3 ARG H 1 4 VAL H 5.000 . 5.000 3.530 1.770 4.613 0.030 11 0 "[ . 1 .]" 1
11 1 3 ARG H 1 4 VAL QG 6.000 3.000 8.810 4.125 2.441 5.305 0.559 8 1 "[ . + 1 .]" 1
12 1 3 ARG HA 1 3 ARG QG 2.700 . 3.960 2.297 2.002 3.313 . 0 0 "[ . 1 .]" 1
13 1 3 ARG HA 1 4 VAL H 3.300 . 3.300 2.780 2.211 3.538 0.238 5 0 "[ . 1 .]" 1
14 1 3 ARG HA 1 9 TYR H 6.000 3.000 6.000 9.574 5.739 11.039 5.039 13 14 "[- **********+**]" 1
15 1 3 ARG HA 1 9 TYR QD 5.000 . 7.810 7.754 2.212 9.945 2.135 5 5 "[ + ** *-]" 1
16 1 3 ARG QG 1 4 VAL H 5.000 . 7.810 3.814 1.945 4.685 . 0 0 "[ . 1 .]" 1
17 1 3 ARG QG 1 5 VAL H 6.000 3.000 8.810 6.896 4.919 8.099 . 0 0 "[ . 1 .]" 1
18 1 3 ARG QG 1 6 ARG H 5.000 . 7.810 9.110 5.533 10.799 2.989 8 12 "[ **-.**+*** ***]" 1
19 1 3 ARG QG 1 6 ARG HA 5.000 . 8.410 10.600 7.832 12.415 4.005 10 13 "[ *-*****+*****]" 1
20 1 3 ARG QG 1 7 GLY H 5.000 . 7.810 11.131 7.793 12.933 5.123 10 14 "[ ***-****+*****]" 1
21 1 3 ARG QG 1 8 ASP H 5.000 . 7.810 9.632 5.928 10.813 3.003 8 13 "[ **-.**+*******]" 1
22 1 4 VAL H 1 4 VAL HB 3.300 . 3.300 3.032 2.590 3.496 0.196 1 0 "[ . 1 .]" 1
23 1 4 VAL H 1 4 VAL QG 3.300 . 5.530 2.224 1.764 3.173 0.036 2 0 "[ . 1 .]" 1
24 1 4 VAL H 1 5 VAL H 5.000 . 5.000 4.225 3.019 4.629 . 0 0 "[ . 1 .]" 1
25 1 4 VAL H 1 7 GLY H 5.000 . 5.000 8.728 7.003 9.602 4.602 13 15 [*-**********+**] 1
26 1 4 VAL H 1 8 ASP H 6.000 3.000 6.000 7.270 4.994 9.003 3.003 13 11 "[ **.*****-*+*.]" 1
27 1 4 VAL HA 1 4 VAL QG 2.700 . 3.960 2.177 1.908 2.415 . 0 0 "[ . 1 .]" 1
28 1 4 VAL HA 1 5 VAL H 3.300 . 3.300 2.515 2.170 3.476 0.176 2 0 "[ . 1 .]" 1
29 1 4 VAL HA 1 6 ARG H 6.000 3.000 6.000 5.829 4.469 7.002 1.002 2 1 "[ + . 1 .]" 1
30 1 4 VAL HB 1 5 VAL H 3.300 . 3.300 3.818 1.872 4.699 1.399 4 10 "[ *+.** **-***.]" 1
31 1 4 VAL QG 1 5 VAL H 3.300 . 6.110 2.291 1.753 3.495 0.047 5 0 "[ . 1 .]" 1
32 1 4 VAL QG 1 5 VAL HA 6.000 3.000 8.810 3.548 3.179 4.589 . 0 0 "[ . 1 .]" 1
33 1 4 VAL QG 1 5 VAL QG 3.300 . 6.940 3.302 2.707 3.610 . 0 0 "[ . 1 .]" 1
34 1 4 VAL QG 1 6 ARG H 6.000 3.000 8.810 4.095 3.181 5.516 . 0 0 "[ . 1 .]" 1
35 1 4 VAL QG 1 7 GLY H 6.000 3.000 8.810 4.858 4.174 5.960 . 0 0 "[ . 1 .]" 1
36 1 4 VAL QG 1 8 ASP H 6.000 3.000 8.810 4.011 2.511 6.195 0.489 5 0 "[ . 1 .]" 1
37 1 4 VAL QG 1 9 TYR H 6.000 3.000 8.810 4.388 3.960 5.758 . 0 0 "[ . 1 .]" 1
38 1 4 VAL QG 1 10 LEU H 5.000 . 7.810 3.625 1.890 6.662 . 0 0 "[ . 1 .]" 1
39 1 4 VAL QG 1 10 LEU QB 5.000 . 8.410 4.398 1.915 7.323 . 0 0 "[ . 1 .]" 1
40 1 4 VAL O 1 7 GLY H 2.300 . 2.300 6.827 5.156 7.643 5.343 14 15 [-************+*] 1
41 1 4 VAL O 1 7 GLY N 3.300 2.400 3.300 6.967 5.092 7.491 4.191 8 15 [-******+*******] 1
42 1 5 VAL H 1 5 VAL HB 3.300 . 3.920 3.104 2.449 3.537 . 0 0 "[ . 1 .]" 1
43 1 5 VAL H 1 6 ARG H 5.000 . 5.000 3.754 2.546 4.569 . 0 0 "[ . 1 .]" 1
44 1 5 VAL HA 1 6 ARG H 3.300 . 3.300 2.870 2.226 3.532 0.232 5 0 "[ . 1 .]" 1
45 1 5 VAL HA 1 7 GLY H 6.000 3.000 6.000 5.375 3.984 6.039 0.039 8 0 "[ . 1 .]" 1
46 1 5 VAL HB 1 6 ARG H 5.000 . 5.880 2.922 1.904 3.486 . 0 0 "[ . 1 .]" 1
47 1 5 VAL QG 1 6 ARG H 6.000 3.000 6.880 2.674 1.670 3.588 1.330 10 7 "[ - **+* **]" 1
48 1 6 ARG H 1 6 ARG HA 2.700 . 3.220 2.908 2.886 2.946 . 0 0 "[ . 1 .]" 1
49 1 6 ARG H 1 7 GLY H 3.300 . 3.300 4.196 2.588 4.560 1.260 8 14 "[- *****+*******]" 1
50 1 6 ARG HA 1 7 GLY H 5.000 . 5.800 2.283 2.125 3.432 . 0 0 "[ . 1 .]" 1
51 1 7 GLY H 1 8 ASP H 3.300 . 3.300 2.521 2.103 2.778 . 0 0 "[ . 1 .]" 1
52 1 8 ASP H 1 8 ASP QB 2.700 . 3.320 2.591 2.307 2.712 . 0 0 "[ . 1 .]" 1
53 1 8 ASP H 1 9 TYR H 5.000 . 5.000 3.243 1.977 3.511 . 0 0 "[ . 1 .]" 1
54 1 8 ASP HA 1 9 TYR H 3.300 . 3.300 2.505 2.289 3.455 0.155 1 0 "[ . 1 .]" 1
55 1 8 ASP QB 1 9 TYR H 3.300 . 4.180 3.836 3.180 3.941 . 0 0 "[ . 1 .]" 1
56 1 9 TYR H 1 9 TYR QB 3.300 . 3.950 2.343 1.944 2.974 . 0 0 "[ . 1 .]" 1
57 1 9 TYR H 1 9 TYR QD 5.000 . 7.810 2.539 2.065 3.506 . 0 0 "[ . 1 .]" 1
58 1 9 TYR H 1 10 LEU H 5.000 . 5.000 4.087 2.259 4.663 . 0 0 "[ . 1 .]" 1
59 1 9 TYR HA 1 9 TYR QD 3.300 . 4.880 2.879 2.086 3.707 . 0 0 "[ . 1 .]" 1
60 1 9 TYR HA 1 10 LEU H 3.300 . 3.300 2.407 2.172 3.129 . 0 0 "[ . 1 .]" 1
61 1 9 TYR QD 1 10 LEU H 5.000 . 7.810 4.193 2.501 4.976 . 0 0 "[ . 1 .]" 1
62 1 10 LEU H 1 10 LEU QB 3.300 . 4.180 2.502 2.147 3.251 . 0 0 "[ . 1 .]" 1
63 1 11 ASP H 1 11 ASP QB 3.300 . 4.180 2.372 2.157 2.671 . 0 0 "[ . 1 .]" 1
stop_
save_
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