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 |
|
|
306547 |
1p94   |
5563 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1p94
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 68
_Distance_constraint_stats_list.Viol_count 102
_Distance_constraint_stats_list.Viol_total 628.185
_Distance_constraint_stats_list.Viol_max 2.030
_Distance_constraint_stats_list.Viol_rms 0.2592
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0763
_Distance_constraint_stats_list.Viol_average_violations_only 0.5599
_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
2 16 GLY 0.000 0.000 . 0 "[ . 1 ]"
2 17 GLU 0.110 0.110 2 0 "[ . 1 ]"
2 18 ASN 0.000 0.000 . 0 "[ . 1 ]"
2 23 ARG 1.405 0.784 3 1 "[ + . 1 ]"
2 24 VAL 4.259 0.784 3 6 "[*-+*. ** 1 ]"
2 34 ILE 9.579 1.275 1 7 "[+ * ***- * ]"
2 35 LYS 0.000 0.000 . 0 "[ . 1 ]"
2 36 ARG 9.579 1.275 1 7 "[+ * ***- * ]"
2 40 ASN 0.000 0.000 . 0 "[ . 1 ]"
2 41 PHE 5.454 1.315 4 4 "[ - +* 1*]"
2 45 LYS 2.153 1.315 4 1 "[ +. 1 ]"
2 46 HIS 0.388 0.388 2 0 "[ . 1 ]"
2 48 ARG 20.870 2.030 11 11 [**-*******+]
2 49 PHE 9.294 1.315 4 4 "[ - +* 1*]"
2 52 ALA 13.206 2.030 11 10 [**-*.*****+]
2 53 CYS 1.897 1.102 4 2 "[ +. 1-]"
2 58 THR 1.897 1.102 4 2 "[ +. 1-]"
2 60 ILE 0.000 0.000 . 0 "[ . 1 ]"
2 61 THR 5.216 1.529 3 3 "[ + .* - ]"
2 62 ASP 0.000 0.000 . 0 "[ . 1 ]"
2 63 VAL 2.803 0.835 10 3 "[ - . *+ ]"
2 64 VAL 1.673 0.835 10 1 "[ . + ]"
2 65 ASN 4.596 1.529 3 3 "[ + .* - ]"
2 66 GLN 6.705 1.573 3 5 "[ -+ . ***1 ]"
2 67 LEU 2.846 1.218 9 2 "[ - . +1 ]"
2 68 VAL 0.000 0.000 . 0 "[ . 1 ]"
2 70 ASN 8.247 1.573 3 4 "[ + . *-*1 ]"
2 71 TRP 1.271 0.464 2 0 "[ . 1 ]"
2 72 LEU 0.000 0.000 . 0 "[ . 1 ]"
2 73 LYS 0.000 0.000 . 0 "[ . 1 ]"
2 75 ASN 1.271 0.464 2 0 "[ . 1 ]"
2 76 GLU 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 2 16 GLY HA3 2 17 GLU H 2.500 . 6.000 3.223 2.588 3.543 . 0 0 "[ . 1 ]" 1
2 2 17 GLU H 2 17 GLU HA 2.900 . 4.000 2.816 2.270 2.947 . 0 0 "[ . 1 ]" 1
3 2 17 GLU H 2 17 GLU QB 2.800 . 3.800 2.356 2.057 2.949 . 0 0 "[ . 1 ]" 1
4 2 17 GLU H 2 17 GLU QG 4.100 . 6.000 3.436 1.890 4.377 0.110 2 0 "[ . 1 ]" 1
5 2 17 GLU H 2 18 ASN H 3.300 . 4.700 2.682 1.988 3.622 . 0 0 "[ . 1 ]" 1
6 2 23 ARG HA 2 24 VAL H 1.900 . 2.400 2.398 2.134 3.184 0.784 3 1 "[ + . 1 ]" 1
7 2 23 ARG QG 2 24 VAL H 4.500 . 6.000 4.084 3.288 4.919 . 0 0 "[ . 1 ]" 1
8 2 24 VAL H 2 24 VAL HA 2.700 . 3.600 2.914 2.818 2.952 . 0 0 "[ . 1 ]" 1
9 2 24 VAL H 2 24 VAL HB 2.300 . 3.000 3.092 2.521 3.591 0.591 1 5 "[+- *. ** 1 ]" 1
10 2 24 VAL H 2 24 VAL QG 2.700 . 3.600 2.126 1.858 2.629 . 0 0 "[ . 1 ]" 1
11 2 34 ILE MG 2 36 ARG H 6.000 . 6.000 6.118 4.416 6.911 0.911 7 5 "[* * . +- * ]" 1
12 2 34 ILE MG 2 36 ARG QG 2.700 . 6.000 6.005 4.332 7.275 1.275 1 6 "[+ * **- * ]" 1
13 2 35 LYS HG3 2 36 ARG H 4.400 . 6.000 4.858 3.144 5.577 . 0 0 "[ . 1 ]" 1
14 2 40 ASN HA 2 41 PHE QD 3.600 . 5.200 4.240 3.777 4.716 . 0 0 "[ . 1 ]" 1
15 2 41 PHE HA 2 41 PHE QE 3.300 . 4.700 4.538 4.257 4.789 0.089 6 0 "[ . 1 ]" 1
16 2 41 PHE HB2 2 49 PHE QE 2.900 . 6.000 5.897 4.268 6.862 0.862 11 4 "[ - ** 1+]" 1
17 2 41 PHE QE 2 45 LYS QD 3.300 . 4.700 4.339 3.602 6.015 1.315 4 1 "[ +. 1 ]" 1
18 2 45 LYS QG 2 49 PHE QD 3.600 . 6.000 5.017 3.356 6.169 0.169 8 0 "[ . 1 ]" 1
19 2 46 HIS HB2 2 49 PHE QD 3.800 . 6.000 5.506 4.696 6.388 0.388 2 0 "[ . 1 ]" 1
20 2 48 ARG H 2 48 ARG HE 6.000 . 6.000 5.065 3.761 6.427 0.427 4 0 "[ . 1 ]" 1
21 2 48 ARG HB3 2 49 PHE QE 4.300 . 6.000 6.252 5.599 6.968 0.968 4 2 "[ +- 1 ]" 1
22 2 48 ARG QD 2 52 ALA HA 4.900 . 6.000 7.201 6.410 8.030 2.030 11 10 [**-*.*****+] 1
23 2 49 PHE HB2 2 52 ALA MB 4.000 . 6.000 4.862 4.600 5.262 . 0 0 "[ . 1 ]" 1
24 2 49 PHE QD 2 64 VAL H 5.400 . 6.000 5.759 5.198 6.099 0.099 5 0 "[ . 1 ]" 1
25 2 49 PHE QE 2 64 VAL MG2 2.100 . 6.000 2.231 1.900 2.747 . 0 0 "[ . 1 ]" 1
26 2 53 CYS H 2 58 THR MG 4.200 . 6.000 5.579 4.997 7.102 1.102 4 2 "[ +. 1-]" 1
27 2 60 ILE H 2 60 ILE MD 3.300 . 6.000 4.179 3.935 4.368 . 0 0 "[ . 1 ]" 1
28 2 60 ILE H 2 61 THR H 3.000 . 4.100 2.782 2.565 3.211 . 0 0 "[ . 1 ]" 1
29 2 60 ILE HA 2 61 THR H 5.300 . 6.000 3.494 3.415 3.581 . 0 0 "[ . 1 ]" 1
30 2 60 ILE HA 2 63 VAL QG 2.500 . 3.300 2.086 1.932 2.245 . 0 0 "[ . 1 ]" 1
31 2 60 ILE HB 2 61 THR H 3.200 . 4.500 4.011 3.970 4.079 . 0 0 "[ . 1 ]" 1
32 2 60 ILE MD 2 61 THR H 3.800 . 5.600 4.992 4.738 5.248 . 0 0 "[ . 1 ]" 1
33 2 60 ILE HG12 2 61 THR H 3.100 . 4.300 3.361 3.228 3.583 . 0 0 "[ . 1 ]" 1
34 2 60 ILE MG 2 61 THR H 2.500 . 3.300 2.149 1.907 2.460 . 0 0 "[ . 1 ]" 1
35 2 60 ILE MG 2 62 ASP H 6.000 . 6.000 4.277 4.169 4.545 . 0 0 "[ . 1 ]" 1
36 2 60 ILE MG 2 64 VAL H 3.300 . 6.000 5.430 5.025 5.758 . 0 0 "[ . 1 ]" 1
37 2 61 THR H 2 61 THR HA 2.500 . 3.300 2.850 2.795 2.897 . 0 0 "[ . 1 ]" 1
38 2 61 THR H 2 61 THR HB 2.400 . 3.100 3.096 2.807 3.254 0.154 3 0 "[ . 1 ]" 1
39 2 61 THR H 2 62 ASP H 2.500 . 3.300 2.481 2.259 2.686 . 0 0 "[ . 1 ]" 1
40 2 61 THR MG 2 65 ASN QD 2.700 . 6.000 5.824 4.294 7.529 1.529 3 3 "[ + .* - ]" 1
41 2 62 ASP H 2 63 VAL QG 4.200 . 6.000 3.496 3.267 3.734 . 0 0 "[ . 1 ]" 1
42 2 62 ASP HA 2 65 ASN QD 4.500 . 6.000 3.767 2.821 4.231 . 0 0 "[ . 1 ]" 1
43 2 63 VAL H 2 63 VAL QG 2.000 . 6.000 1.854 1.706 2.067 . 0 0 "[ . 1 ]" 1
44 2 63 VAL H 2 64 VAL MG2 3.600 . 5.200 3.769 3.383 4.253 . 0 0 "[ . 1 ]" 1
45 2 63 VAL HA 2 66 GLN HE21 6.000 . 6.000 4.096 2.873 5.468 . 0 0 "[ . 1 ]" 1
46 2 63 VAL HA 2 66 GLN HE22 5.800 . 6.000 4.963 3.633 6.709 0.709 9 2 "[ - . +1 ]" 1
47 2 63 VAL HB 2 64 VAL MG2 2.900 . 3.900 3.842 3.250 4.735 0.835 10 1 "[ . + ]" 1
48 2 63 VAL QG 2 64 VAL MG2 2.400 . 6.000 2.502 2.056 2.988 . 0 0 "[ . 1 ]" 1
49 2 63 VAL QG 2 66 GLN H 4.200 . 6.000 4.231 4.001 4.428 . 0 0 "[ . 1 ]" 1
50 2 63 VAL QG 2 66 GLN QB 5.700 . 6.000 3.244 2.659 3.668 . 0 0 "[ . 1 ]" 1
51 2 63 VAL QG 2 67 LEU H 3.700 . 6.000 4.561 3.888 4.902 . 0 0 "[ . 1 ]" 1
52 2 63 VAL QG 2 67 LEU QD 2.300 . 6.000 3.186 2.464 3.497 . 0 0 "[ . 1 ]" 1
53 2 63 VAL QG 2 67 LEU HG 3.000 . 6.000 4.366 3.369 4.791 . 0 0 "[ . 1 ]" 1
54 2 64 VAL H 2 64 VAL MG2 2.000 . 2.500 1.940 1.575 2.168 . 0 0 "[ . 1 ]" 1
55 2 64 VAL HA 2 67 LEU H 6.000 . 6.000 3.317 3.199 3.408 . 0 0 "[ . 1 ]" 1
56 2 66 GLN H 2 66 GLN HE21 4.600 . 6.000 4.214 2.903 5.378 . 0 0 "[ . 1 ]" 1
57 2 66 GLN H 2 67 LEU H 2.800 . 3.800 2.623 2.481 2.762 . 0 0 "[ . 1 ]" 1
58 2 66 GLN HA 2 67 LEU H 2.300 . 2.900 2.730 2.713 2.740 . 0 0 "[ . 1 ]" 1
59 2 66 GLN QB 2 67 LEU H 2.400 . 3.100 2.631 2.438 2.721 . 0 0 "[ . 1 ]" 1
60 2 66 GLN QG 2 70 ASN QD 4.800 . 6.000 5.239 2.366 7.573 1.573 3 4 "[ + . *-*1 ]" 1
61 2 67 LEU H 2 67 LEU QD 2.700 . 4.500 2.708 2.578 2.835 . 0 0 "[ . 1 ]" 1
62 2 67 LEU H 2 67 LEU HG 1.400 . 2.200 1.590 1.468 1.962 . 0 0 "[ . 1 ]" 1
63 2 67 LEU QD 2 70 ASN QD 4.500 . 6.000 5.853 4.950 7.218 1.218 9 2 "[ - . +1 ]" 1
64 2 68 VAL MG1 2 72 LEU MD1 2.800 . 6.000 2.332 1.869 3.630 . 0 0 "[ . 1 ]" 1
65 2 68 VAL MG2 2 72 LEU MD1 3.200 . 6.000 3.858 1.885 4.377 . 0 0 "[ . 1 ]" 1
66 2 71 TRP HE1 2 75 ASN HD21 3.600 . 5.200 5.049 4.027 5.664 0.464 2 0 "[ . 1 ]" 1
67 2 72 LEU MD2 2 73 LYS H 3.800 . 5.600 4.059 3.754 4.553 . 0 0 "[ . 1 ]" 1
68 2 72 LEU MD2 2 76 GLU QG 4.100 . 6.000 5.055 4.162 5.772 . 0 0 "[ . 1 ]" 1
stop_
save_
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