NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
379443 |
1hz3   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1hz3
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 200
_Distance_constraint_stats_list.Viol_count 570
_Distance_constraint_stats_list.Viol_total 4283.664
_Distance_constraint_stats_list.Viol_max 7.548
_Distance_constraint_stats_list.Viol_rms 0.3226
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0952
_Distance_constraint_stats_list.Viol_average_violations_only 0.5010
_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 TYR 5.526 0.613 2 2 "[ + - 1 .]"
1 2 GLU 3.177 0.613 2 2 "[ + - 1 .]"
1 3 VAL 3.117 0.482 2 0 "[ . 1 .]"
1 4 HIS 3.887 0.368 15 0 "[ . 1 .]"
1 5 HIS 3.306 0.368 15 0 "[ . 1 .]"
1 6 GLN 6.281 0.324 12 0 "[ . 1 .]"
1 7 LYS 1.151 0.582 8 1 "[ . + 1 .]"
1 8 LEU 16.312 1.152 7 10 "[** *. +* 1**-**]"
1 9 VAL 110.772 1.857 14 15 [************-+*]
1 10 PHE 144.945 1.963 9 15 [********+*****-]
1 11 PHE 53.690 1.857 14 15 [*******-*****+*]
1 12 ALA 16.517 1.103 11 12 "[** ** *-*+****]"
1 13 GLU 45.615 1.963 9 15 [*****-**+******]
1 14 ASP 15.690 1.670 8 13 "[*******+*1**- *]"
1 15 VAL 19.854 1.887 8 15 [*****-*+*******]
1 16 GLY 0.038 0.038 13 0 "[ . 1 .]"
1 17 SER 26.714 7.548 12 7 "[ . * -1*+***]"
1 18 ASN 12.395 1.012 6 9 "[* ***+-* 1 * *]"
1 19 LYS 22.067 1.780 10 14 "[*********+** *-]"
1 20 GLY 14.287 1.012 6 9 "[* -**+** 1 * *]"
1 21 ALA 7.295 1.103 15 4 "[ * * 1- +]"
1 22 ILE 0.982 0.158 14 0 "[ . 1 .]"
1 23 ILE 25.137 7.548 12 7 "[ . * -1*+***]"
1 24 GLY 0.767 0.427 14 0 "[ . 1 .]"
1 25 LEU 1.185 0.633 7 1 "[ . + 1 .]"
1 26 MET 0.633 0.633 7 1 "[ . + 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 1 TYR QD 1 12 ALA MB 5.000 . 8.000 5.125 2.230 6.891 . 0 0 "[ . 1 .]" 1
2 1 1 TYR QE 1 12 ALA MB 5.000 . 7.000 4.132 2.166 6.793 . 0 0 "[ . 1 .]" 1
3 1 3 VAL QG 1 14 ASP H 5.000 . 7.000 4.046 2.849 5.617 . 0 0 "[ . 1 .]" 1
4 1 3 VAL QG 1 9 VAL H 5.000 . 7.500 4.929 4.138 5.485 . 0 0 "[ . 1 .]" 1
5 1 5 HIS HD2 1 13 GLU QG 5.000 . 7.000 5.295 4.133 5.768 . 0 0 "[ . 1 .]" 1
6 1 5 HIS HD2 1 13 GLU HB2 5.000 . 7.000 5.845 4.574 6.730 . 0 0 "[ . 1 .]" 1
7 1 5 HIS HD2 1 13 GLU HB3 5.000 . 7.000 4.274 2.979 5.188 . 0 0 "[ . 1 .]" 1
8 1 9 VAL H 1 26 MET ME 5.000 . 6.500 4.880 4.748 5.046 . 0 0 "[ . 1 .]" 1
9 1 9 VAL QG 1 13 GLU H 5.000 . 6.000 2.167 1.790 3.161 . 0 0 "[ . 1 .]" 1
10 1 9 VAL QG 1 14 ASP H 5.000 . 7.000 2.624 2.197 3.436 . 0 0 "[ . 1 .]" 1
11 1 9 VAL QG 1 17 SER H 5.000 . 7.000 4.132 3.579 4.482 . 0 0 "[ . 1 .]" 1
12 1 10 PHE HA 1 14 ASP H 5.000 . 5.000 5.895 5.288 6.670 1.670 8 13 "[*******+*1**- *]" 1
13 1 10 PHE HA 1 21 ALA H 5.000 . 5.000 5.121 3.718 6.103 1.103 15 4 "[ * * 1- +]" 1
14 1 10 PHE QD 1 19 LYS QB 5.000 . 7.000 3.706 3.205 4.371 . 0 0 "[ . 1 .]" 1
15 1 10 PHE QD 1 26 MET ME 5.000 . 6.000 2.603 1.991 4.549 . 0 0 "[ . 1 .]" 1
16 1 10 PHE QE 1 19 LYS QB 5.000 . 7.500 5.573 4.581 6.281 . 0 0 "[ . 1 .]" 1
17 1 10 PHE QE 1 26 MET ME 5.000 . 6.500 4.392 3.670 6.201 . 0 0 "[ . 1 .]" 1
18 1 10 PHE HZ 1 19 LYS QB 5.000 . 6.500 7.364 6.750 8.280 1.780 10 14 "[*********+** *-]" 1
19 1 11 PHE QD 1 19 LYS QB 5.000 . 8.500 5.302 4.346 5.786 . 0 0 "[ . 1 .]" 1
20 1 11 PHE QD 1 26 MET ME 5.000 . 8.500 5.812 5.051 7.291 . 0 0 "[ . 1 .]" 1
21 1 11 PHE QE 1 19 LYS QB 5.000 . 8.500 6.663 6.261 6.927 . 0 0 "[ . 1 .]" 1
22 1 11 PHE QE 1 26 MET ME 5.000 . 8.500 6.520 5.510 7.905 . 0 0 "[ . 1 .]" 1
23 1 11 PHE HZ 1 19 LYS QB 5.000 . 8.500 8.597 7.972 9.059 0.559 15 1 "[ . 1 +]" 1
24 1 12 ALA MB 1 16 GLY H 5.000 . 6.500 5.197 5.060 5.260 . 0 0 "[ . 1 .]" 1
25 1 12 ALA MB 1 17 SER H 5.000 . 6.000 4.445 4.122 5.041 . 0 0 "[ . 1 .]" 1
26 1 13 GLU HB2 1 17 SER H 5.000 . 6.500 5.638 5.263 5.907 . 0 0 "[ . 1 .]" 1
27 1 13 GLU HB3 1 17 SER H 5.000 . 6.500 6.382 5.941 6.533 0.033 6 0 "[ . 1 .]" 1
28 1 13 GLU QG 1 17 SER H 5.000 . 6.500 5.420 5.172 5.555 . 0 0 "[ . 1 .]" 1
29 1 17 SER H 1 23 ILE QG 5.000 . 6.500 7.604 5.331 14.048 7.548 12 7 "[ . * -1*+***]" 1
30 1 8 LEU H 1 9 VAL H 2.750 . 2.750 2.271 1.796 2.855 0.105 2 0 "[ . 1 .]" 1
31 1 8 LEU HA 1 9 VAL H 4.000 . 4.000 3.434 3.256 3.539 . 0 0 "[ . 1 .]" 1
32 1 8 LEU HB2 1 9 VAL H 4.500 . 5.000 4.170 3.671 4.459 . 0 0 "[ . 1 .]" 1
33 1 8 LEU HB3 1 9 VAL H 4.500 . 5.000 3.842 2.519 4.522 . 0 0 "[ . 1 .]" 1
34 1 8 LEU HB2 1 10 PHE QE 4.500 . 6.000 4.180 3.287 5.723 . 0 0 "[ . 1 .]" 1
35 1 8 LEU HB3 1 10 PHE QE 4.500 . 6.000 5.292 4.815 5.749 . 0 0 "[ . 1 .]" 1
36 1 8 LEU HG 1 9 VAL H 3.500 . 3.500 2.884 2.383 3.197 . 0 0 "[ . 1 .]" 1
37 1 8 LEU HG 1 10 PHE QE 5.000 . 5.000 4.048 2.445 4.707 . 0 0 "[ . 1 .]" 1
38 1 8 LEU HG 1 10 PHE HZ 4.500 . 5.000 5.692 4.562 6.152 1.152 7 9 "[** *. + 1*-***]" 1
39 1 8 LEU HG 1 11 PHE HZ 5.000 . 6.000 6.127 5.168 6.716 0.716 14 4 "[ . 1**-+.]" 1
40 1 8 LEU MD2 1 9 VAL H 3.500 . 5.000 4.082 1.901 4.737 . 0 0 "[ . 1 .]" 1
41 1 8 LEU MD2 1 10 PHE HZ 5.000 . 6.500 5.271 5.154 5.342 . 0 0 "[ . 1 .]" 1
42 1 8 LEU MD2 1 11 PHE QE 5.000 . 6.500 5.178 3.600 6.230 . 0 0 "[ . 1 .]" 1
43 1 8 LEU MD2 1 11 PHE HZ 5.000 . 6.500 5.728 4.585 6.084 . 0 0 "[ . 1 .]" 1
44 1 8 LEU MD1 1 10 PHE QE 5.000 . 5.000 2.113 1.905 2.361 . 0 0 "[ . 1 .]" 1
45 1 8 LEU MD1 1 10 PHE HZ 4.500 . 5.000 3.434 3.067 4.173 . 0 0 "[ . 1 .]" 1
46 1 8 LEU MD1 1 11 PHE HZ 5.000 . 6.500 4.915 4.250 5.704 . 0 0 "[ . 1 .]" 1
47 1 8 LEU MD1 1 11 PHE QE 5.500 . 8.000 3.946 2.659 5.663 . 0 0 "[ . 1 .]" 1
48 1 9 VAL H 1 9 VAL HB 2.750 . 3.000 2.771 2.440 3.084 0.084 6 0 "[ . 1 .]" 1
49 1 9 VAL H 1 9 VAL QG 4.000 . 4.000 2.071 1.886 2.183 . 0 0 "[ . 1 .]" 1
50 1 9 VAL H 1 10 PHE H 4.500 . 4.500 4.320 3.944 4.574 0.074 14 0 "[ . 1 .]" 1
51 1 9 VAL HA 1 10 PHE H 3.000 . 3.500 1.901 1.803 2.014 . 0 0 "[ . 1 .]" 1
52 1 9 VAL HA 1 10 PHE QD . . 3.000 3.464 3.112 3.836 0.836 1 6 "[+- *. * 1 **.]" 1
53 1 9 VAL HA 1 10 PHE QE . . 3.000 3.670 3.132 4.162 1.162 7 11 "[******+* 1 **-]" 1
54 1 9 VAL HA 1 10 PHE HZ 3.500 . 4.000 4.902 4.624 5.158 1.158 3 15 [**+******-*****] 1
55 1 9 VAL HA 1 11 PHE H 4.500 . 5.000 3.539 3.052 4.270 . 0 0 "[ . 1 .]" 1
56 1 9 VAL HA 1 11 PHE HZ 5.500 . 6.000 5.021 4.616 5.438 . 0 0 "[ . 1 .]" 1
57 1 9 VAL HA 1 11 PHE QE 5.000 . 6.000 3.687 2.715 5.061 . 0 0 "[ . 1 .]" 1
58 1 9 VAL HA 1 11 PHE QD 5.500 . 7.000 3.919 2.856 5.513 . 0 0 "[ . 1 .]" 1
59 1 9 VAL HB 1 10 PHE H 2.750 . 2.750 4.052 3.679 4.343 1.593 7 15 [******+***-****] 1
60 1 9 VAL HB 1 10 PHE QD . . 5.000 5.837 5.473 6.182 1.182 1 13 "[+****-** 1*****]" 1
61 1 9 VAL HB 1 10 PHE QE 5.500 . 6.000 6.456 6.023 6.852 0.852 7 6 "[****. + 1 - .]" 1
62 1 9 VAL HB 1 11 PHE QD 5.000 . 5.000 5.638 5.262 6.551 1.551 14 5 "[ . ** * +-]" 1
63 1 9 VAL HB 1 11 PHE QE 5.000 . 5.000 5.545 5.097 6.435 1.435 14 6 "[ . **** +-]" 1
64 1 9 VAL HB 1 11 PHE HZ 5.000 . 5.500 6.629 6.024 7.357 1.857 14 15 [*******-*****+*] 1
65 1 9 VAL QG 1 10 PHE H . . 3.500 2.695 2.096 3.261 . 0 0 "[ . 1 .]" 1
66 1 9 VAL QG 1 10 PHE QE . . 4.500 4.338 4.106 4.617 0.117 7 0 "[ . 1 .]" 1
67 1 9 VAL QG 1 10 PHE HZ 4.500 . 5.000 5.062 4.740 5.272 0.272 7 0 "[ . 1 .]" 1
68 1 9 VAL QG 1 10 PHE QD . . 4.000 4.292 4.029 4.556 0.556 1 3 "[+ *. - 1 .]" 1
69 1 9 VAL QG 1 11 PHE QD . . 4.500 3.016 2.750 3.526 . 0 0 "[ . 1 .]" 1
70 1 9 VAL QG 1 11 PHE QE . . 4.000 2.846 2.573 3.367 . 0 0 "[ . 1 .]" 1
71 1 9 VAL QG 1 11 PHE HZ . . 4.000 3.427 2.963 4.011 0.011 14 0 "[ . 1 .]" 1
72 1 9 VAL QG 1 11 PHE H 3.500 . 4.000 2.544 1.785 3.151 . 0 0 "[ . 1 .]" 1
73 1 10 PHE H 1 11 PHE H 2.500 . 2.500 2.294 2.088 2.461 . 0 0 "[ . 1 .]" 1
74 1 10 PHE HA 1 11 PHE H 4.000 . 4.000 3.417 3.202 3.626 . 0 0 "[ . 1 .]" 1
75 1 10 PHE HB2 1 11 PHE H 3.500 . 4.500 3.709 2.626 4.250 . 0 0 "[ . 1 .]" 1
76 1 10 PHE HB3 1 11 PHE H 3.500 . 4.500 4.251 3.823 4.553 0.053 15 0 "[ . 1 .]" 1
77 1 10 PHE QD 1 12 ALA MB 4.000 . 6.500 6.190 5.989 6.429 . 0 0 "[ . 1 .]" 1
78 1 10 PHE QE 1 12 ALA MB 5.500 . 7.000 6.280 5.993 6.572 . 0 0 "[ . 1 .]" 1
79 1 10 PHE HZ 1 12 ALA MB 5.500 . 7.000 7.222 6.886 7.610 0.610 15 3 "[ . -1* +]" 1
80 1 11 PHE H 1 12 ALA H 4.000 . 5.000 2.571 2.147 3.131 . 0 0 "[ . 1 .]" 1
81 1 11 PHE H 1 12 ALA HA 5.000 . 6.000 5.299 4.959 5.713 . 0 0 "[ . 1 .]" 1
82 1 11 PHE HA 1 12 ALA H 4.000 . 4.000 3.423 3.181 3.585 . 0 0 "[ . 1 .]" 1
83 1 11 PHE QB 1 12 ALA H . . 3.000 3.834 3.200 4.103 1.103 11 12 "[** -* ***+****]" 1
84 1 11 PHE QD 1 12 ALA MB 2.750 . 4.000 2.512 2.101 3.302 . 0 0 "[ . 1 .]" 1
85 1 11 PHE QE 1 12 ALA MB 4.000 . 4.500 3.104 2.834 3.541 . 0 0 "[ . 1 .]" 1
86 1 11 PHE HZ 1 12 ALA MB 4.500 . 5.500 4.439 3.962 5.304 . 0 0 "[ . 1 .]" 1
87 1 10 PHE HA 1 13 GLU H 4.500 . 5.500 7.039 6.682 7.463 1.963 9 15 [*****-**+******] 1
88 1 12 ALA HA 1 13 GLU H 3.500 . 3.500 3.525 3.465 3.590 0.090 8 0 "[ . 1 .]" 1
89 1 12 ALA MB 1 13 GLU H 3.000 . 3.500 2.000 1.796 2.102 . 0 0 "[ . 1 .]" 1
90 1 13 GLU HA 1 14 ASP H 2.500 . 3.000 3.146 3.086 3.293 0.293 8 0 "[ . 1 .]" 1
91 1 13 GLU HA 1 15 VAL H 3.000 . 3.000 2.972 2.871 3.056 0.056 10 0 "[ . 1 .]" 1
92 1 13 GLU HB2 1 14 ASP H 4.500 . 5.000 4.403 3.586 4.597 . 0 0 "[ . 1 .]" 1
93 1 13 GLU HB2 1 15 VAL H 4.500 . 5.500 5.406 5.250 5.599 0.099 10 0 "[ . 1 .]" 1
94 1 13 GLU HB3 1 14 ASP H 4.500 . 5.000 3.831 3.483 4.012 . 0 0 "[ . 1 .]" 1
95 1 13 GLU HB3 1 15 VAL H 4.500 . 5.000 4.933 4.620 5.165 0.165 10 0 "[ . 1 .]" 1
96 1 13 GLU QG 1 14 ASP H 4.500 . 5.000 4.591 4.413 4.918 . 0 0 "[ . 1 .]" 1
97 1 13 GLU QG 1 15 VAL H . . 3.000 4.262 3.649 4.887 1.887 8 15 [*****-*+*******] 1
98 1 14 ASP H 1 15 VAL HA 5.000 . 5.500 5.366 5.046 5.531 0.031 4 0 "[ . 1 .]" 1
99 1 14 ASP H 1 15 VAL MG2 3.500 . 6.500 5.774 3.399 6.053 . 0 0 "[ . 1 .]" 1
100 1 14 ASP H 1 15 VAL MG1 3.500 . 4.500 3.665 3.214 4.023 . 0 0 "[ . 1 .]" 1
101 1 14 ASP HA 1 15 VAL H 3.000 . 3.500 2.897 2.598 3.069 . 0 0 "[ . 1 .]" 1
102 1 14 ASP HB2 1 15 VAL H 4.500 . 5.000 4.116 3.726 4.507 . 0 0 "[ . 1 .]" 1
103 1 14 ASP HB3 1 15 VAL H 4.500 . 5.000 4.191 3.693 4.534 . 0 0 "[ . 1 .]" 1
104 1 15 VAL H 1 16 GLY H 2.500 . 2.500 2.052 1.921 2.290 . 0 0 "[ . 1 .]" 1
105 1 15 VAL HA 1 16 GLY H 3.500 . 4.000 3.607 3.577 3.637 . 0 0 "[ . 1 .]" 1
106 1 15 VAL HB 1 16 GLY H 4.000 . 4.500 4.260 3.860 4.480 . 0 0 "[ . 1 .]" 1
107 1 15 VAL MG2 1 18 ASN H 3.000 . 4.500 3.516 2.489 3.676 . 0 0 "[ . 1 .]" 1
108 1 15 VAL MG1 1 18 ASN H 3.500 . 5.500 2.247 1.817 5.181 . 0 0 "[ . 1 .]" 1
109 1 17 SER H 1 18 ASN H 2.500 . 3.500 3.410 3.235 3.639 0.139 6 0 "[ . 1 .]" 1
110 1 18 ASN H 1 21 ALA MB 4.000 . 5.000 4.484 4.397 4.615 . 0 0 "[ . 1 .]" 1
111 1 18 ASN H 1 22 ILE H 5.000 . 5.500 5.459 4.977 5.658 0.158 14 0 "[ . 1 .]" 1
112 1 18 ASN HA 1 20 GLY H 4.000 . 4.500 4.193 3.716 4.597 0.097 13 0 "[ . 1 .]" 1
113 1 18 ASN HA 1 21 ALA H 3.500 . 5.000 4.010 3.247 5.046 0.046 12 0 "[ . 1 .]" 1
114 1 18 ASN QB 1 20 GLY H . . 3.500 3.917 2.887 4.512 1.012 6 9 "[- ***+** 1 * *]" 1
115 1 18 ASN QD 1 20 GLY HA2 5.000 . 7.000 5.685 4.112 7.168 0.168 13 0 "[ . 1 .]" 1
116 1 18 ASN QD 1 20 GLY HA3 5.000 . 6.000 5.915 4.948 6.577 0.577 7 1 "[ . + 1 .]" 1
117 1 18 ASN QD 1 21 ALA MB 5.000 . 6.000 4.947 2.353 5.633 . 0 0 "[ . 1 .]" 1
118 1 19 LYS HA 1 20 GLY H 3.000 . 4.000 2.746 2.258 3.522 . 0 0 "[ . 1 .]" 1
119 1 19 LYS QE 1 20 GLY H 4.500 . 4.500 4.670 4.062 5.042 0.542 3 1 "[ + . 1 .]" 1
120 1 21 ALA H 1 22 ILE HA 5.000 . 6.000 5.041 4.570 5.521 . 0 0 "[ . 1 .]" 1
121 1 21 ALA HA 1 23 ILE HA 5.000 . 5.500 5.638 5.505 5.782 0.282 15 0 "[ . 1 .]" 1
122 1 21 ALA HA 1 24 GLY H 5.000 . 5.000 4.551 3.361 5.102 0.102 10 0 "[ . 1 .]" 1
123 1 21 ALA MB 1 24 GLY H . . 4.500 3.020 2.313 4.433 . 0 0 "[ . 1 .]" 1
124 1 19 LYS H 1 26 MET ME 5.000 . 5.500 4.267 3.337 5.134 . 0 0 "[ . 1 .]" 1
125 1 20 GLY H 1 26 MET ME 5.000 . 6.500 4.605 2.167 5.001 . 0 0 "[ . 1 .]" 1
126 1 24 GLY H 1 26 MET ME 5.000 . 6.500 4.939 3.997 5.369 . 0 0 "[ . 1 .]" 1
127 1 24 GLY H 1 25 LEU MD1 5.000 . 6.500 6.019 4.676 6.927 0.427 14 0 "[ . 1 .]" 1
128 1 24 GLY H 1 25 LEU MD2 5.000 . 7.000 5.522 2.154 6.872 . 0 0 "[ . 1 .]" 1
129 1 25 LEU MD1 1 26 MET H 5.000 . 5.000 3.597 2.760 5.633 0.633 7 1 "[ . + 1 .]" 1
130 1 25 LEU MD2 1 26 MET H 5.000 . 6.500 4.266 2.781 4.959 . 0 0 "[ . 1 .]" 1
131 1 23 ILE H 1 26 MET ME 5.000 . 6.500 5.364 4.646 5.500 . 0 0 "[ . 1 .]" 1
132 1 25 LEU H 1 26 MET ME 5.000 . 6.000 4.846 2.952 5.353 . 0 0 "[ . 1 .]" 1
133 1 20 GLY H 1 22 ILE MD 5.500 . 6.500 5.002 4.257 5.323 . 0 0 "[ . 1 .]" 1
134 1 17 SER HB2 1 19 LYS H 5.500 . 6.500 6.474 5.782 6.938 0.438 15 0 "[ . 1 .]" 1
135 1 17 SER HB3 1 19 LYS H 5.500 . 6.500 6.060 5.047 6.987 0.487 5 0 "[ . 1 .]" 1
136 1 14 ASP HA 1 16 GLY H 4.000 . 5.000 4.830 4.536 5.038 0.038 13 0 "[ . 1 .]" 1
137 1 1 TYR HA 1 1 TYR QD . . 4.500 2.920 2.344 3.880 . 0 0 "[ . 1 .]" 1
138 1 1 TYR HA 1 1 TYR QE 5.000 . 7.000 4.899 4.548 5.829 . 0 0 "[ . 1 .]" 1
139 1 1 TYR HB2 1 1 TYR QD . . 3.000 2.578 2.337 2.783 . 0 0 "[ . 1 .]" 1
140 1 1 TYR QD 1 2 GLU H . . 4.000 3.444 2.342 4.374 0.374 6 0 "[ . 1 .]" 1
141 1 1 TYR QD 1 2 GLU HA 5.000 . 6.000 4.806 4.079 5.377 . 0 0 "[ . 1 .]" 1
142 1 1 TYR QD 1 2 GLU HB2 5.000 . 6.000 5.372 3.294 6.613 0.613 2 2 "[ + - 1 .]" 1
143 1 1 TYR QD 1 2 GLU HB3 5.000 . 6.500 5.351 2.926 6.483 . 0 0 "[ . 1 .]" 1
144 1 1 TYR QD 1 2 GLU QG 5.000 . 6.500 5.577 4.647 6.538 0.038 13 0 "[ . 1 .]" 1
145 1 1 TYR QD 1 3 VAL H 5.000 . 5.000 3.965 3.164 4.971 . 0 0 "[ . 1 .]" 1
146 1 1 TYR QD 1 3 VAL HB 5.000 . 6.500 5.623 3.849 6.576 0.076 12 0 "[ . 1 .]" 1
147 1 1 TYR QD 1 3 VAL QG 5.000 . 6.500 3.448 2.382 5.421 . 0 0 "[ . 1 .]" 1
148 1 1 TYR QE 1 2 GLU H 5.000 . 5.500 4.676 3.726 5.717 0.217 6 0 "[ . 1 .]" 1
149 1 1 TYR QE 1 2 GLU HA 5.000 . 7.000 5.839 4.999 6.452 . 0 0 "[ . 1 .]" 1
150 1 1 TYR QE 1 3 VAL H 5.000 . 5.000 4.096 3.438 5.212 0.212 2 0 "[ . 1 .]" 1
151 1 1 TYR QE 1 3 VAL HB 5.000 . 5.000 4.736 2.441 5.482 0.482 2 0 "[ . 1 .]" 1
152 1 1 TYR QE 1 3 VAL QG 5.000 . 5.000 2.806 2.207 4.478 . 0 0 "[ . 1 .]" 1
153 1 2 GLU HA 1 4 HIS HD2 5.000 . 5.500 4.493 3.223 5.063 . 0 0 "[ . 1 .]" 1
154 1 2 GLU HB2 1 4 HIS HD2 5.000 . 7.000 4.635 2.398 6.284 . 0 0 "[ . 1 .]" 1
155 1 2 GLU HB3 1 3 VAL H 5.000 . 5.000 3.723 1.883 4.547 . 0 0 "[ . 1 .]" 1
156 1 2 GLU HB3 1 4 HIS HD2 5.000 . 6.500 4.602 2.889 5.883 . 0 0 "[ . 1 .]" 1
157 1 2 GLU QG 1 3 VAL H 5.000 . 5.000 3.937 2.130 4.717 . 0 0 "[ . 1 .]" 1
158 1 2 GLU QG 1 4 HIS HD2 5.000 . 7.000 3.833 2.487 5.325 . 0 0 "[ . 1 .]" 1
159 1 3 VAL QG 1 4 HIS HD2 5.000 . 7.500 4.737 4.396 5.320 . 0 0 "[ . 1 .]" 1
160 1 3 VAL QG 1 4 HIS H 5.000 . 6.000 3.177 2.064 3.876 . 0 0 "[ . 1 .]" 1
161 1 3 VAL QG 1 5 HIS HD2 5.000 . 7.000 3.641 2.220 5.089 . 0 0 "[ . 1 .]" 1
162 1 3 VAL HB 1 5 HIS HD2 5.000 . 5.000 4.920 4.224 5.235 0.235 8 0 "[ . 1 .]" 1
163 1 4 HIS H 1 4 HIS HA 5.000 . 3.000 2.837 2.415 3.062 0.062 2 0 "[ . 1 .]" 1
164 1 4 HIS H 1 4 HIS HB2 5.000 . 4.000 2.997 2.427 3.921 . 0 0 "[ . 1 .]" 1
165 1 4 HIS H 1 4 HIS HB3 5.000 . 4.000 3.877 3.357 4.311 0.311 11 0 "[ . 1 .]" 1
166 1 4 HIS HA 1 4 HIS HB2 5.000 . 3.000 3.054 2.443 3.121 0.121 7 0 "[ . 1 .]" 1
167 1 4 HIS HA 1 4 HIS HB3 5.000 . 3.000 2.570 2.351 2.836 . 0 0 "[ . 1 .]" 1
168 1 4 HIS HB2 1 4 HIS HD2 5.000 . 4.000 3.352 2.809 3.886 . 0 0 "[ . 1 .]" 1
169 1 4 HIS HB3 1 4 HIS HD2 5.000 . 4.000 3.834 2.754 4.029 0.029 2 0 "[ . 1 .]" 1
170 1 4 HIS HD2 1 5 HIS HA 5.000 . 7.500 7.242 6.771 7.868 0.368 15 0 "[ . 1 .]" 1
171 1 5 HIS H 1 5 HIS HA 5.000 . 3.000 2.514 2.211 3.050 0.050 10 0 "[ . 1 .]" 1
172 1 5 HIS H 1 5 HIS HB2 5.000 . 4.000 3.126 2.399 4.139 0.139 4 0 "[ . 1 .]" 1
173 1 5 HIS H 1 5 HIS HB3 5.000 . 4.000 3.702 2.626 4.237 0.237 7 0 "[ . 1 .]" 1
174 1 5 HIS HA 1 7 LYS H 5.000 . 7.000 4.263 3.700 5.068 . 0 0 "[ . 1 .]" 1
175 1 5 HIS HB2 1 5 HIS HD2 5.000 . 4.000 3.715 2.610 4.002 0.002 5 0 "[ . 1 .]" 1
176 1 5 HIS HB3 1 5 HIS HD2 5.000 . 4.000 3.220 2.817 3.939 . 0 0 "[ . 1 .]" 1
177 1 5 HIS HD2 1 6 GLN HA 5.000 . 5.000 4.905 3.389 5.250 0.250 9 0 "[ . 1 .]" 1
178 1 5 HIS HD2 1 6 GLN QG 5.000 . 5.500 4.972 4.349 5.416 . 0 0 "[ . 1 .]" 1
179 1 5 HIS HD2 1 7 LYS H 5.000 . 6.500 5.334 4.004 5.616 . 0 0 "[ . 1 .]" 1
180 1 6 GLN H 1 6 GLN HA 5.000 . 3.000 2.524 2.253 3.044 0.044 12 0 "[ . 1 .]" 1
181 1 6 GLN H 1 6 GLN HB3 5.000 . 4.000 3.834 2.878 4.209 0.209 13 0 "[ . 1 .]" 1
182 1 6 GLN H 1 6 GLN QG 5.000 . 5.000 3.233 2.329 4.547 . 0 0 "[ . 1 .]" 1
183 1 6 GLN H 1 6 GLN HE21 5.000 . 5.500 3.319 2.228 4.372 . 0 0 "[ . 1 .]" 1
184 1 6 GLN H 1 6 GLN HE22 5.000 . 6.500 4.717 2.961 5.939 . 0 0 "[ . 1 .]" 1
185 1 6 GLN HA 1 6 GLN HB2 5.000 . 3.000 2.842 2.456 3.105 0.105 11 0 "[ . 1 .]" 1
186 1 6 GLN HA 1 6 GLN HB3 5.000 . 3.000 2.537 2.221 3.096 0.096 4 0 "[ . 1 .]" 1
187 1 6 GLN HA 1 6 GLN QG . . 4.000 3.196 2.556 3.638 . 0 0 "[ . 1 .]" 1
188 1 6 GLN HA 1 6 GLN HE22 5.000 . 5.500 4.492 3.299 5.824 0.324 12 0 "[ . 1 .]" 1
189 1 6 GLN HB2 1 6 GLN HE21 5.000 . 4.500 3.725 2.326 4.164 . 0 0 "[ . 1 .]" 1
190 1 6 GLN HB2 1 6 GLN HE22 5.000 . 5.000 4.708 3.728 5.251 0.251 7 0 "[ . 1 .]" 1
191 1 6 GLN HB3 1 6 GLN HE21 5.000 . 4.000 3.953 3.688 4.255 0.255 8 0 "[ . 1 .]" 1
192 1 6 GLN HB3 1 6 GLN HE22 5.000 . 5.500 4.845 4.409 5.295 . 0 0 "[ . 1 .]" 1
193 1 6 GLN QG 1 7 LYS H 5.000 . 5.000 4.188 1.865 4.918 . 0 0 "[ . 1 .]" 1
194 1 6 GLN HE22 1 7 LYS H 5.000 . 5.500 4.617 2.723 5.381 . 0 0 "[ . 1 .]" 1
195 1 7 LYS H 1 9 VAL QG 5.000 . 7.000 4.021 2.843 4.348 . 0 0 "[ . 1 .]" 1
196 1 7 LYS HB2 1 8 LEU H 5.000 . 5.000 3.852 2.282 4.682 . 0 0 "[ . 1 .]" 1
197 1 7 LYS HG2 1 8 LEU H 5.000 . 5.500 4.261 2.843 6.082 0.582 8 1 "[ . + 1 .]" 1
198 1 7 LYS HG3 1 8 LEU H 5.000 . 5.500 4.241 2.304 5.863 0.363 9 0 "[ . 1 .]" 1
199 1 7 LYS QD 1 8 LEU H 5.000 . 5.500 4.262 1.997 5.235 . 0 0 "[ . 1 .]" 1
200 1 7 LYS QE 1 8 LEU H 5.000 . 5.500 4.779 3.492 5.359 . 0 0 "[ . 1 .]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 1
_Distance_constraint_stats_list.Viol_count 15
_Distance_constraint_stats_list.Viol_total 513.430
_Distance_constraint_stats_list.Viol_max 2.737
_Distance_constraint_stats_list.Viol_rms 0.4232
_Distance_constraint_stats_list.Viol_average_all_restraints 2.2819
_Distance_constraint_stats_list.Viol_average_violations_only 2.2819
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 10 PHE 34.229 2.737 4 15 [***+******-****]
1 17 SER 34.229 2.737 4 15 [***+******-****]
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 10 PHE O 1 17 SER H . 2.100 2.300 4.582 3.689 5.037 2.737 4 15 [***+******-****] 2
stop_
save_
Contact the webmaster for help, if required. Saturday, June 22, 2024 10:31:31 AM GMT (wattos1)