NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
482141 |
1k18   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1k18
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 156
_Distance_constraint_stats_list.Viol_count 135
_Distance_constraint_stats_list.Viol_total 148.107
_Distance_constraint_stats_list.Viol_max 10.298
_Distance_constraint_stats_list.Viol_rms 1.5625
_Distance_constraint_stats_list.Viol_average_all_restraints 0.9494
_Distance_constraint_stats_list.Viol_average_violations_only 1.0971
_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 ILE 6.226 4.074 1 1 [+]
1 2 CYS 4.708 2.316 1 1 [+]
1 3 GLU 4.549 1.228 1 1 [+]
1 4 GLU 3.812 0.996 1 1 [+]
1 5 PRO 6.636 3.534 1 1 [+]
1 6 THR 14.853 3.174 1 1 [+]
1 7 CYS 15.328 9.651 1 1 [+]
1 8 ARG 11.885 3.534 1 1 [+]
1 9 ASN 1.996 0.837 1 1 [+]
1 10 ARG 4.725 2.250 1 1 [+]
1 11 THR 11.681 10.298 1 1 [+]
1 12 ARG 7.195 2.762 1 1 [+]
1 13 HIS 3.269 1.757 1 1 [+]
1 14 LEU 13.554 3.043 1 1 [+]
1 15 PRO 10.341 5.324 1 1 [+]
1 16 LEU 9.475 3.043 1 1 [+]
1 17 GLN 4.193 1.438 1 1 [+]
1 18 PHE 16.347 5.528 1 1 [+]
1 19 SER 7.803 5.324 1 1 [+]
1 20 ARG 10.898 4.574 1 1 [+]
1 21 THR 6.663 3.199 1 1 [+]
1 22 GLY 7.053 3.371 1 1 [+]
1 23 PRO 9.219 4.574 1 1 [+]
1 24 LEU 22.744 5.978 1 1 [+]
1 25 CYS 8.492 2.905 1 1 [+]
1 26 PRO 4.111 3.731 1 1 [+]
1 27 ALA 5.765 1.954 1 1 [+]
1 28 CYS 11.591 3.371 1 1 [+]
1 29 MET 31.549 10.298 1 1 [+]
1 30 LYS 0.390 0.337 1 0 "[ ]"
1 31 ALA 0.337 0.337 1 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 1 ILE H1 1 1 ILE HA . 2.395 2.608 2.921 2.921 2.921 0.313 1 0 "[ ]" 1
2 1 1 ILE H1 1 1 ILE HB . 2.450 2.666 2.359 2.359 2.359 0.091 1 0 "[ ]" 1
3 1 1 ILE HA 1 1 ILE HB . 2.368 2.592 2.861 2.861 2.861 0.269 1 0 "[ ]" 1
4 1 1 ILE H1 1 1 ILE QG . 3.905 4.175 3.179 3.179 3.179 0.726 1 1 [+] 1
5 1 1 ILE HA 1 1 ILE MG . 3.419 3.729 2.684 2.684 2.684 0.735 1 1 [+] 1
6 1 1 ILE HA 1 1 ILE MD . 3.735 4.074 3.816 3.816 3.816 . 0 0 "[ ]" 1
7 1 3 GLU H 1 3 GLU HA . 2.613 2.855 3.070 3.070 3.070 0.215 1 0 "[ ]" 1
8 1 2 CYS HA 1 4 GLU H . 3.945 4.796 5.373 5.373 5.373 0.577 1 1 [+] 1
9 1 3 GLU HA 1 4 GLU H . 3.155 3.507 2.176 2.176 2.176 0.979 1 1 [+] 1
10 1 4 GLU H 1 4 GLU HA . 2.750 3.012 2.794 2.794 2.794 . 0 0 "[ ]" 1
11 1 3 GLU HA 1 4 GLU QB . 2.967 3.184 4.095 4.095 4.095 0.911 1 1 [+] 1
12 1 4 GLU HA 1 4 GLU QB . 2.284 2.497 2.195 2.195 2.195 0.089 1 0 "[ ]" 1
13 1 5 PRO HA 1 5 PRO QB . 2.260 2.470 2.234 2.234 2.234 0.026 1 0 "[ ]" 1
14 1 5 PRO HA 1 5 PRO QG . 3.639 3.997 3.590 3.590 3.590 0.049 1 0 "[ ]" 1
15 1 2 CYS HA 1 6 THR H . 2.651 2.900 4.714 4.714 4.714 1.814 1 1 [+] 1
16 1 4 GLU HA 1 6 THR H . 2.758 3.020 2.738 2.738 2.738 0.020 1 0 "[ ]" 1
17 1 4 GLU QB 1 6 THR H . 3.683 4.164 4.405 4.405 4.405 0.241 1 0 "[ ]" 1
18 1 1 ILE MG 1 6 THR HA . 5.174 5.833 5.156 5.156 5.156 0.018 1 0 "[ ]" 1
19 1 2 CYS HA 1 6 THR MG . 4.814 5.534 2.498 2.498 2.498 2.316 1 1 [+] 1
20 1 3 GLU H 1 6 THR MG . 4.733 5.979 3.516 3.516 3.516 1.217 1 1 [+] 1
21 1 3 GLU HA 1 6 THR MG . 4.039 4.544 5.772 5.772 5.772 1.228 1 1 [+] 1
22 1 4 GLU HA 1 6 THR MG . 3.657 3.959 4.955 4.955 4.955 0.996 1 1 [+] 1
23 1 5 PRO HA 1 6 THR MG . 4.437 5.180 6.253 6.253 6.253 1.073 1 1 [+] 1
24 1 6 THR H 1 6 THR MG . 3.240 3.492 3.970 3.970 3.970 0.478 1 0 "[ ]" 1
25 1 6 THR HA 1 6 THR MG . 3.188 3.465 2.456 2.456 2.456 0.732 1 1 [+] 1
26 1 6 THR HA 1 7 CYS H . 2.429 2.660 3.759 3.759 3.759 1.099 1 1 [+] 1
27 1 7 CYS H 1 7 CYS HA . 2.146 2.360 2.408 2.408 2.408 0.048 1 0 "[ ]" 1
28 1 7 CYS HA 1 7 CYS QB . 2.510 2.752 2.416 2.416 2.416 0.094 1 0 "[ ]" 1
29 1 6 THR HA 1 7 CYS QB . 2.336 2.560 5.734 5.734 5.734 3.174 1 1 [+] 1
30 1 5 PRO HA 1 8 ARG H . 4.642 5.045 3.481 3.481 3.481 1.161 1 1 [+] 1
31 1 7 CYS HA 1 8 ARG H . 2.688 2.960 2.889 2.889 2.889 . 0 0 "[ ]" 1
32 1 5 PRO QB 1 8 ARG HA . 2.919 3.144 6.678 6.678 6.678 3.534 1 1 [+] 1
33 1 8 ARG H 1 8 ARG QB . 3.410 3.731 2.559 2.559 2.559 0.851 1 1 [+] 1
34 1 8 ARG HA 1 8 ARG QB . 2.514 2.518 2.251 2.251 2.251 0.263 1 0 "[ ]" 1
35 1 5 PRO QB 1 8 ARG QB . 2.901 3.120 3.913 3.913 3.913 0.793 1 1 [+] 1
36 1 7 CYS HA 1 9 ASN H . 3.469 4.062 4.285 4.285 4.285 0.223 1 0 "[ ]" 1
37 1 8 ARG H 1 9 ASN H . 2.865 3.157 2.661 2.661 2.661 0.204 1 0 "[ ]" 1
38 1 8 ARG HA 1 9 ASN H . 2.516 2.753 3.590 3.590 3.590 0.837 1 1 [+] 1
39 1 9 ASN H 1 9 ASN HA . 2.379 2.603 2.934 2.934 2.934 0.331 1 0 "[ ]" 1
40 1 6 THR HA 1 10 ARG H . 3.238 3.643 4.089 4.089 4.089 0.446 1 0 "[ ]" 1
41 1 7 CYS HA 1 10 ARG H . 3.398 3.811 2.359 2.359 2.359 1.039 1 1 [+] 1
42 1 9 ASN HA 1 10 ARG H . 2.938 3.247 3.630 3.630 3.630 0.383 1 0 "[ ]" 1
43 1 10 ARG HA 1 10 ARG QB . 2.616 2.864 2.254 2.254 2.254 0.362 1 0 "[ ]" 1
44 1 10 ARG HA 1 10 ARG HG2 . 2.514 2.750 2.949 2.949 2.949 0.199 1 0 "[ ]" 1
45 1 10 ARG HA 1 10 ARG HG3 . 3.447 3.809 3.667 3.667 3.667 . 0 0 "[ ]" 1
46 1 7 CYS HA 1 11 THR H . 3.350 3.844 3.662 3.662 3.662 . 0 0 "[ ]" 1
47 1 10 ARG HA 1 11 THR H . 2.777 3.050 2.731 2.731 2.731 0.046 1 0 "[ ]" 1
48 1 11 THR H 1 11 THR HA . 2.687 2.964 2.841 2.841 2.841 . 0 0 "[ ]" 1
49 1 11 THR H 1 11 THR MG . 4.304 5.240 3.774 3.774 3.774 0.530 1 1 [+] 1
50 1 11 THR HA 1 11 THR MG . 3.099 3.362 2.736 2.736 2.736 0.363 1 0 "[ ]" 1
51 1 8 ARG HA 1 12 ARG H . 3.416 3.840 3.751 3.751 3.751 . 0 0 "[ ]" 1
52 1 9 ASN HA 1 12 ARG H . 3.336 3.768 3.786 3.786 3.786 0.018 1 0 "[ ]" 1
53 1 12 ARG H 1 12 ARG HA . 2.356 2.579 2.795 2.795 2.795 0.216 1 0 "[ ]" 1
54 1 8 ARG QG 1 12 ARG QB . 2.296 2.518 3.997 3.997 3.997 1.479 1 1 [+] 1
55 1 8 ARG QD 1 12 ARG QB . 2.945 3.184 5.946 5.946 5.946 2.762 1 1 [+] 1
56 1 12 ARG H 1 12 ARG QB . 3.576 3.959 1.920 1.920 1.920 1.656 1 1 [+] 1
57 1 12 ARG QD 1 12 ARG HG3 . 2.480 2.706 2.326 2.326 2.326 0.154 1 0 "[ ]" 1
58 1 12 ARG QD 1 12 ARG HG2 . 2.645 2.874 2.482 2.482 2.482 0.163 1 0 "[ ]" 1
59 1 12 ARG HA 1 13 HIS H . 2.557 2.808 3.555 3.555 3.555 0.747 1 1 [+] 1
60 1 13 HIS H 1 13 HIS HA . 2.831 3.122 2.931 2.931 2.931 . 0 0 "[ ]" 1
61 1 11 THR HA 1 14 LEU H . 3.253 3.678 2.810 2.810 2.810 0.443 1 0 "[ ]" 1
62 1 11 THR MG 1 14 LEU H . 4.452 5.337 4.492 4.492 4.492 . 0 0 "[ ]" 1
63 1 13 HIS HA 1 14 LEU H . 3.614 4.169 2.848 2.848 2.848 0.766 1 1 [+] 1
64 1 11 THR MG 1 14 LEU HA . 4.855 6.537 5.386 5.386 5.386 . 0 0 "[ ]" 1
65 1 14 LEU H 1 14 LEU HA . 2.211 2.424 2.823 2.823 2.823 0.399 1 0 "[ ]" 1
66 1 14 LEU H 1 14 LEU QB . 3.526 3.921 2.586 2.586 2.586 0.940 1 1 [+] 1
67 1 10 ARG HA 1 14 LEU QD . 3.267 3.513 5.763 5.763 5.763 2.250 1 1 [+] 1
68 1 15 PRO HA 1 15 PRO QG . 3.275 3.600 2.496 2.496 2.496 0.779 1 1 [+] 1
69 1 13 HIS HA 1 15 PRO QD . 2.961 3.269 5.026 5.026 5.026 1.757 1 1 [+] 1
70 1 14 LEU QB 1 16 LEU H . 2.593 2.821 4.404 4.404 4.404 1.583 1 1 [+] 1
71 1 15 PRO HA 1 16 LEU H . 2.530 2.774 2.828 2.828 2.828 0.054 1 0 "[ ]" 1
72 1 15 PRO QB 1 16 LEU H . 2.980 3.249 3.228 3.228 3.228 . 0 0 "[ ]" 1
73 1 14 LEU QB 1 16 LEU HA . 3.768 4.203 6.883 6.883 6.883 2.680 1 1 [+] 1
74 1 16 LEU H 1 16 LEU HA . 2.414 2.645 2.909 2.909 2.909 0.264 1 0 "[ ]" 1
75 1 14 LEU HA 1 16 LEU QB . 3.966 4.374 4.386 4.386 4.386 0.012 1 0 "[ ]" 1
76 1 16 LEU H 1 16 LEU QB . 2.697 2.931 2.685 2.685 2.685 0.012 1 0 "[ ]" 1
77 1 14 LEU H 1 16 LEU HG . 3.631 4.312 7.355 7.355 7.355 3.043 1 1 [+] 1
78 1 16 LEU HA 1 16 LEU MD2 . 2.938 3.167 2.695 2.695 2.695 0.243 1 0 "[ ]" 1
79 1 16 LEU HA 1 16 LEU MD1 . 3.421 3.714 3.763 3.763 3.763 0.049 1 0 "[ ]" 1
80 1 14 LEU HA 1 17 GLN H . 3.347 3.740 5.178 5.178 5.178 1.438 1 1 [+] 1
81 1 15 PRO HA 1 17 GLN H . 2.868 3.151 2.819 2.819 2.819 0.049 1 0 "[ ]" 1
82 1 16 LEU HA 1 17 GLN H . 3.012 3.334 2.311 2.311 2.311 0.701 1 1 [+] 1
83 1 16 LEU QB 1 17 GLN HA . 3.541 3.953 4.788 4.788 4.788 0.835 1 1 [+] 1
84 1 17 GLN H 1 17 GLN HA . 2.390 2.620 3.020 3.020 3.020 0.400 1 0 "[ ]" 1
85 1 15 PRO QD 1 17 GLN QB . 4.311 5.760 4.263 4.263 4.263 0.048 1 0 "[ ]" 1
86 1 17 GLN H 1 17 GLN QB . 3.163 3.432 2.832 2.832 2.832 0.331 1 0 "[ ]" 1
87 1 15 PRO HA 1 18 PHE H . 3.219 3.666 5.996 5.996 5.996 2.330 1 1 [+] 1
88 1 17 GLN HA 1 18 PHE H . 2.001 2.234 2.436 2.436 2.436 0.202 1 0 "[ ]" 1
89 1 18 PHE H 1 18 PHE HA . 2.565 2.864 2.974 2.974 2.974 0.110 1 0 "[ ]" 1
90 1 18 PHE QB 1 18 PHE QE . 4.283 4.994 3.739 3.739 3.739 0.544 1 1 [+] 1
91 1 17 GLN HA 1 19 SER H . 2.229 2.446 2.039 2.039 2.039 0.190 1 0 "[ ]" 1
92 1 18 PHE HA 1 19 SER H . 2.734 2.997 3.470 3.470 3.470 0.473 1 0 "[ ]" 1
93 1 19 SER H 1 19 SER HA . 2.942 3.276 3.016 3.016 3.016 . 0 0 "[ ]" 1
94 1 19 SER H 1 19 SER QB . 2.885 3.117 2.459 2.459 2.459 0.426 1 0 "[ ]" 1
95 1 15 PRO QB 1 19 SER HG . 3.499 3.813 9.137 9.137 9.137 5.324 1 1 [+] 1
96 1 18 PHE H 1 20 ARG H . 2.365 2.620 6.581 6.581 6.581 3.961 1 1 [+] 1
97 1 19 SER HA 1 20 ARG H . 2.975 3.244 2.034 2.034 2.034 0.941 1 1 [+] 1
98 1 19 SER QB 1 20 ARG H . 3.153 3.455 3.031 3.031 3.031 0.122 1 0 "[ ]" 1
99 1 20 ARG HA 1 20 ARG QB . 2.450 2.685 2.371 2.371 2.371 0.079 1 0 "[ ]" 1
100 1 20 ARG QD 1 20 ARG HG3 . 2.521 2.741 2.375 2.375 2.375 0.146 1 0 "[ ]" 1
101 1 20 ARG QD 1 20 ARG HG2 . 2.510 2.726 2.455 2.455 2.455 0.055 1 0 "[ ]" 1
102 1 20 ARG HA 1 21 THR H . 2.334 2.560 2.176 2.176 2.176 0.158 1 0 "[ ]" 1
103 1 21 THR H 1 21 THR HA . 2.649 2.901 2.369 2.369 2.369 0.280 1 0 "[ ]" 1
104 1 18 PHE QB 1 21 THR MG . 4.904 5.349 8.548 8.548 8.548 3.199 1 1 [+] 1
105 1 19 SER HA 1 21 THR MG . 4.943 5.899 6.226 6.226 6.226 0.327 1 0 "[ ]" 1
106 1 20 ARG HA 1 21 THR MG . 4.624 5.336 3.761 3.761 3.761 0.863 1 1 [+] 1
107 1 21 THR H 1 21 THR MG . 3.071 3.294 2.366 2.366 2.366 0.705 1 1 [+] 1
108 1 21 THR HA 1 22 GLY H . 2.512 2.744 2.699 2.699 2.699 . 0 0 "[ ]" 1
109 1 21 THR HA 1 23 PRO HA . 2.955 3.255 3.897 3.897 3.897 0.642 1 1 [+] 1
110 1 20 ARG QB 1 23 PRO QB . 4.061 4.475 9.049 9.049 9.049 4.574 1 1 [+] 1
111 1 23 PRO HA 1 23 PRO QG . 3.115 3.360 3.595 3.595 3.595 0.235 1 0 "[ ]" 1
112 1 23 PRO QB 1 23 PRO HD3 . 3.315 3.595 3.584 3.584 3.584 . 0 0 "[ ]" 1
113 1 22 GLY QA 1 23 PRO HD2 . 4.369 5.888 4.586 4.586 4.586 . 0 0 "[ ]" 1
114 1 18 PHE H 1 24 LEU H . 2.401 2.788 8.316 8.316 8.316 5.528 1 1 [+] 1
115 1 21 THR HA 1 24 LEU H . 2.928 3.227 2.439 2.439 2.439 0.489 1 0 "[ ]" 1
116 1 22 GLY QA 1 24 LEU H . 3.430 3.709 3.526 3.526 3.526 . 0 0 "[ ]" 1
117 1 23 PRO HA 1 24 LEU H . 2.624 2.878 2.587 2.587 2.587 0.037 1 0 "[ ]" 1
118 1 24 LEU H 1 24 LEU QB . 2.508 2.719 2.744 2.744 2.744 0.025 1 0 "[ ]" 1
119 1 22 GLY QA 1 24 LEU QD . 3.528 3.763 4.753 4.753 4.753 0.990 1 1 [+] 1
120 1 24 LEU HA 1 24 LEU QD . 3.028 3.266 2.269 2.269 2.269 0.759 1 1 [+] 1
121 1 24 LEU QB 1 24 LEU QD . 2.763 2.983 2.053 2.053 2.053 0.710 1 1 [+] 1
122 1 24 LEU HA 1 25 CYS H . 2.192 2.407 2.497 2.497 2.497 0.090 1 0 "[ ]" 1
123 1 24 LEU QB 1 25 CYS H . 4.078 4.755 2.724 2.724 2.724 1.354 1 1 [+] 1
124 1 24 LEU HG 1 25 CYS H . 3.137 3.473 5.214 5.214 5.214 1.741 1 1 [+] 1
125 1 25 CYS H 1 25 CYS HA . 2.527 2.764 2.476 2.476 2.476 0.051 1 0 "[ ]" 1
126 1 25 CYS H 1 25 CYS QB . 2.655 2.912 1.827 1.827 1.827 0.828 1 1 [+] 1
127 1 25 CYS HA 1 25 CYS QB . 2.373 2.600 2.164 2.164 2.164 0.209 1 0 "[ ]" 1
128 1 26 PRO HA 1 26 PRO QG . 3.195 3.447 3.406 3.406 3.406 . 0 0 "[ ]" 1
129 1 23 PRO QB 1 26 PRO QD . 3.685 4.102 7.833 7.833 7.833 3.731 1 1 [+] 1
130 1 25 CYS QB 1 26 PRO QD . 3.572 4.033 4.340 4.340 4.340 0.307 1 0 "[ ]" 1
131 1 22 GLY QA 1 27 ALA H . 2.909 3.156 5.110 5.110 5.110 1.954 1 1 [+] 1
132 1 24 LEU HA 1 27 ALA H . 4.204 4.519 2.941 2.941 2.941 1.263 1 1 [+] 1
133 1 25 CYS HA 1 27 ALA H . 3.301 3.706 2.543 2.543 2.543 0.758 1 1 [+] 1
134 1 26 PRO HA 1 27 ALA H . 3.385 3.864 3.311 3.311 3.311 0.074 1 0 "[ ]" 1
135 1 22 GLY QA 1 27 ALA MB . 4.108 4.406 3.370 3.370 3.370 0.738 1 1 [+] 1
136 1 24 LEU QD 1 27 ALA MB . 4.903 5.540 5.092 5.092 5.092 . 0 0 "[ ]" 1
137 1 27 ALA H 1 27 ALA MB . 3.390 3.719 2.523 2.523 2.523 0.867 1 1 [+] 1
138 1 22 GLY QA 1 28 CYS H . 3.174 3.455 6.826 6.826 6.826 3.371 1 1 [+] 1
139 1 24 LEU QB 1 28 CYS H . 4.279 5.091 5.912 5.912 5.912 0.821 1 1 [+] 1
140 1 24 LEU HG 1 28 CYS H . 3.623 3.981 6.419 6.419 6.419 2.438 1 1 [+] 1
141 1 25 CYS HA 1 28 CYS H . 3.018 3.305 2.770 2.770 2.770 0.248 1 0 "[ ]" 1
142 1 27 ALA HA 1 28 CYS H . 2.496 2.732 2.843 2.843 2.843 0.111 1 0 "[ ]" 1
143 1 24 LEU QD 1 28 CYS HA . 4.137 4.631 4.108 4.108 4.108 0.029 1 0 "[ ]" 1
144 1 25 CYS H 1 28 CYS HA . 3.374 3.757 6.662 6.662 6.662 2.905 1 1 [+] 1
145 1 24 LEU HA 1 28 CYS QB . 4.456 4.959 3.963 3.963 3.963 0.493 1 0 "[ ]" 1
146 1 28 CYS HA 1 29 MET H . 3.399 3.911 2.224 2.224 2.224 1.175 1 1 [+] 1
147 1 29 MET H 1 29 MET HA . 2.904 3.191 3.014 3.014 3.014 . 0 0 "[ ]" 1
148 1 1 ILE MG 1 29 MET QG . 4.422 4.750 8.824 8.824 8.824 4.074 1 1 [+] 1
149 1 7 CYS HA 1 29 MET ME . 2.962 3.212 12.863 12.863 12.863 9.651 1 1 [+] 1
150 1 11 THR HA 1 29 MET ME . 3.318 3.588 13.886 13.886 13.886 10.298 1 1 [+] 1
151 1 24 LEU QB 1 29 MET ME . 4.369 4.684 10.662 10.662 10.662 5.978 1 1 [+] 1
152 1 29 MET HA 1 29 MET ME . 3.321 3.630 4.004 4.004 4.004 0.374 1 0 "[ ]" 1
153 1 29 MET HA 1 30 LYS H . 2.496 2.739 2.516 2.516 2.516 . 0 0 "[ ]" 1
154 1 30 LYS H 1 30 LYS HA . 2.659 2.928 2.981 2.981 2.981 0.053 1 0 "[ ]" 1
155 1 30 LYS HA 1 30 LYS HB2 . 2.863 3.143 3.077 3.077 3.077 . 0 0 "[ ]" 1
156 1 30 LYS HA 1 31 ALA MB . 4.496 5.868 4.159 4.159 4.159 0.337 1 0 "[ ]" 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 6
_Distance_constraint_stats_list.Viol_count 6
_Distance_constraint_stats_list.Viol_total 0.288
_Distance_constraint_stats_list.Viol_max 0.103
_Distance_constraint_stats_list.Viol_rms 0.0342
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0480
_Distance_constraint_stats_list.Viol_average_violations_only 0.0480
_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 2 CYS 0.096 0.040 1 0 "[ ]"
1 7 CYS 0.152 0.103 1 0 "[ ]"
1 25 CYS 0.198 0.103 1 0 "[ ]"
1 28 CYS 0.129 0.071 1 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 CYS SG 1 7 CYS SG . 3.820 3.840 3.871 3.871 3.871 0.031 1 0 "[ ]" 2
2 1 2 CYS SG 1 25 CYS SG . 3.820 3.840 3.795 3.795 3.795 0.025 1 0 "[ ]" 2
3 1 2 CYS SG 1 28 CYS SG . 3.820 3.840 3.880 3.880 3.880 0.040 1 0 "[ ]" 2
4 1 7 CYS SG 1 25 CYS SG . 3.820 3.840 3.717 3.717 3.717 0.103 1 0 "[ ]" 2
5 1 7 CYS SG 1 28 CYS SG . 3.820 3.840 3.858 3.858 3.858 0.018 1 0 "[ ]" 2
6 1 25 CYS SG 1 28 CYS SG . 3.820 3.840 3.749 3.749 3.749 0.071 1 0 "[ ]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 5
_Distance_constraint_stats_list.Viol_count 5
_Distance_constraint_stats_list.Viol_total 0.424
_Distance_constraint_stats_list.Viol_max 0.198
_Distance_constraint_stats_list.Viol_rms 0.0741
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0849
_Distance_constraint_stats_list.Viol_average_violations_only 0.0849
_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 6 THR 0.198 0.198 1 0 "[ ]"
1 7 CYS 0.044 0.044 1 0 "[ ]"
1 8 ARG 0.023 0.023 1 0 "[ ]"
1 9 ASN 0.056 0.056 1 0 "[ ]"
1 10 ARG 0.301 0.198 1 0 "[ ]"
1 11 THR 0.044 0.044 1 0 "[ ]"
1 12 ARG 0.023 0.023 1 0 "[ ]"
1 13 HIS 0.056 0.056 1 0 "[ ]"
1 14 LEU 0.103 0.103 1 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 6 THR O 1 10 ARG N . 2.850 2.950 2.652 2.652 2.652 0.198 1 0 "[ ]" 3
2 1 7 CYS O 1 11 THR N . 2.850 2.950 2.806 2.806 2.806 0.044 1 0 "[ ]" 3
3 1 8 ARG O 1 12 ARG N . 2.850 2.950 2.973 2.973 2.973 0.023 1 0 "[ ]" 3
4 1 9 ASN O 1 13 HIS N . 2.850 2.950 2.794 2.794 2.794 0.056 1 0 "[ ]" 3
5 1 10 ARG O 1 14 LEU N . 2.850 2.950 2.747 2.747 2.747 0.103 1 0 "[ ]" 3
stop_
save_
Contact the webmaster for help, if required. Sunday, June 23, 2024 7:28:38 PM GMT (wattos1)