NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
634352 |
5z1y   |
36146 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5z1y
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 197
_Distance_constraint_stats_list.Viol_count 322
_Distance_constraint_stats_list.Viol_total 800.853
_Distance_constraint_stats_list.Viol_max 0.690
_Distance_constraint_stats_list.Viol_rms 0.0475
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0102
_Distance_constraint_stats_list.Viol_average_violations_only 0.1244
_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 3 CYS 0.159 0.050 4 0 "[ . 1 . 2]"
1 4 ALA 0.076 0.076 3 0 "[ . 1 . 2]"
1 5 SER 0.076 0.076 3 0 "[ . 1 . 2]"
1 6 LEU 0.090 0.090 3 0 "[ . 1 . 2]"
1 7 ARG 1.762 0.237 2 0 "[ . 1 . 2]"
1 8 ALA 0.137 0.041 20 0 "[ . 1 . 2]"
1 9 ARG 9.291 0.690 18 2 "[ . 1 -. + 2]"
1 10 HIS 7.717 0.476 11 0 "[ . 1 . 2]"
1 11 THR 1.849 0.213 7 0 "[ . 1 . 2]"
1 12 ILE 23.636 0.690 18 2 "[ . 1 -. + 2]"
1 13 PRO 4.186 0.365 3 0 "[ . 1 . 2]"
1 14 GLN 2.502 0.411 16 0 "[ . 1 . 2]"
1 15 CYS 13.025 0.373 17 0 "[ . 1 . 2]"
1 16 ARG 9.453 0.411 16 0 "[ . 1 . 2]"
1 17 LYS 1.114 0.245 4 0 "[ . 1 . 2]"
1 18 PHE 1.738 0.192 9 0 "[ . 1 . 2]"
1 19 GLY 1.752 0.272 11 0 "[ . 1 . 2]"
1 20 ARG 0.875 0.272 11 0 "[ . 1 . 2]"
1 21 ARG 0.000 0.000 . 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 3 CYS H 1 3 CYS QB 3.290 . 3.290 2.520 2.233 3.340 0.050 4 0 "[ . 1 . 2]" 1
2 1 3 CYS H 1 4 ALA H 4.720 . 4.720 3.231 1.940 4.618 . 0 0 "[ . 1 . 2]" 1
3 1 3 CYS HA 1 5 SER H 4.790 . 4.790 3.761 3.042 4.768 . 0 0 "[ . 1 . 2]" 1
4 1 3 CYS HA 1 8 ALA H 5.500 . 5.500 4.877 4.290 5.538 0.038 15 0 "[ . 1 . 2]" 1
5 1 3 CYS HA 1 8 ALA MB 3.360 . 3.360 2.467 2.039 2.911 . 0 0 "[ . 1 . 2]" 1
6 1 3 CYS HB2 1 4 ALA H 5.030 . 5.030 3.879 1.996 4.424 . 0 0 "[ . 1 . 2]" 1
7 1 3 CYS HB3 1 4 ALA H 5.030 . 5.030 3.986 1.979 4.505 . 0 0 "[ . 1 . 2]" 1
8 1 3 CYS QB 1 4 ALA H 4.360 . 4.360 3.446 1.770 3.893 . 0 0 "[ . 1 . 2]" 1
9 1 4 ALA H 1 4 ALA MB 3.470 . 3.470 2.385 2.029 2.968 . 0 0 "[ . 1 . 2]" 1
10 1 4 ALA H 1 5 SER H 4.100 . 4.100 2.518 1.595 4.176 0.076 3 0 "[ . 1 . 2]" 1
11 1 4 ALA MB 1 5 SER H 4.080 . 4.080 2.733 1.780 3.582 . 0 0 "[ . 1 . 2]" 1
12 1 4 ALA MB 1 5 SER HA 4.380 . 4.380 3.940 3.696 4.223 . 0 0 "[ . 1 . 2]" 1
13 1 4 ALA MB 1 5 SER QB 4.560 . 4.560 3.697 3.208 4.410 . 0 0 "[ . 1 . 2]" 1
14 1 5 SER H 1 5 SER QB 3.370 . 3.370 2.543 2.253 3.182 . 0 0 "[ . 1 . 2]" 1
15 1 5 SER H 1 8 ALA MB 4.950 . 4.950 3.339 2.226 4.100 . 0 0 "[ . 1 . 2]" 1
16 1 5 SER HA 1 6 LEU H 3.390 . 3.390 2.252 2.147 2.615 . 0 0 "[ . 1 . 2]" 1
17 1 5 SER HA 1 6 LEU HG 5.500 . 5.500 4.113 3.842 4.638 . 0 0 "[ . 1 . 2]" 1
18 1 5 SER QB 1 6 LEU H 4.400 . 4.400 3.171 2.085 3.784 . 0 0 "[ . 1 . 2]" 1
19 1 5 SER QB 1 8 ALA MB 5.340 . 5.340 3.700 2.793 4.776 . 0 0 "[ . 1 . 2]" 1
20 1 6 LEU H 1 6 LEU MD1 5.220 . 5.220 3.749 3.302 3.890 . 0 0 "[ . 1 . 2]" 1
21 1 6 LEU H 1 6 LEU HG 4.020 . 4.020 2.167 1.772 2.433 . 0 0 "[ . 1 . 2]" 1
22 1 6 LEU H 1 6 LEU QB 3.530 . 3.530 2.508 2.411 2.734 . 0 0 "[ . 1 . 2]" 1
23 1 6 LEU HA 1 8 ALA H 5.500 . 5.500 4.026 3.688 4.365 . 0 0 "[ . 1 . 2]" 1
24 1 6 LEU HA 1 9 ARG H 5.500 . 5.500 3.386 3.272 3.807 . 0 0 "[ . 1 . 2]" 1
25 1 6 LEU HA 1 9 ARG HB2 3.850 . 3.850 3.193 2.555 3.940 0.090 3 0 "[ . 1 . 2]" 1
26 1 6 LEU MD1 1 7 ARG HA 4.840 . 4.840 2.775 2.395 3.352 . 0 0 "[ . 1 . 2]" 1
27 1 6 LEU MD1 1 7 ARG H 4.880 . 4.880 3.030 2.383 3.191 . 0 0 "[ . 1 . 2]" 1
28 1 6 LEU MD1 1 7 ARG HB2 3.940 . 3.940 3.489 2.567 3.742 . 0 0 "[ . 1 . 2]" 1
29 1 6 LEU HG 1 7 ARG H 4.310 . 4.310 2.131 1.855 2.447 . 0 0 "[ . 1 . 2]" 1
30 1 6 LEU HG 1 7 ARG HA 4.880 . 4.880 3.895 3.726 4.241 . 0 0 "[ . 1 . 2]" 1
31 1 6 LEU HG 1 8 ALA H 5.280 . 5.280 4.689 4.482 4.964 . 0 0 "[ . 1 . 2]" 1
32 1 7 ARG H 1 7 ARG HB2 3.570 . 3.570 2.456 2.386 2.517 . 0 0 "[ . 1 . 2]" 1
33 1 7 ARG H 1 7 ARG HB3 3.930 . 3.930 2.620 2.569 2.691 . 0 0 "[ . 1 . 2]" 1
34 1 7 ARG H 1 8 ALA H . . 3.500 2.684 2.635 2.739 . 0 0 "[ . 1 . 2]" 1
35 1 7 ARG HA 1 7 ARG QD 4.550 . 4.550 3.662 2.251 4.170 . 0 0 "[ . 1 . 2]" 1
36 1 7 ARG HA 1 7 ARG QG 2.820 . 2.820 2.374 2.295 2.549 . 0 0 "[ . 1 . 2]" 1
37 1 7 ARG HA 1 9 ARG H 5.210 . 5.210 4.390 3.439 5.002 . 0 0 "[ . 1 . 2]" 1
38 1 7 ARG HB3 1 12 ILE HG12 5.500 . 5.500 5.565 5.195 5.737 0.237 2 0 "[ . 1 . 2]" 1
39 1 7 ARG HB3 1 8 ALA H 3.500 . 3.500 2.675 2.471 2.952 . 0 0 "[ . 1 . 2]" 1
40 1 7 ARG HB3 1 8 ALA HA 4.570 . 4.570 4.172 4.083 4.244 . 0 0 "[ . 1 . 2]" 1
41 1 7 ARG QG 1 11 THR HB 4.370 . 4.370 3.715 2.705 4.353 . 0 0 "[ . 1 . 2]" 1
42 1 7 ARG QG 1 12 ILE H 5.340 . 5.340 4.595 4.331 4.821 . 0 0 "[ . 1 . 2]" 1
43 1 7 ARG QG 1 8 ALA H 5.340 . 5.340 3.770 3.575 3.958 . 0 0 "[ . 1 . 2]" 1
44 1 7 ARG QG 1 8 ALA HA 5.060 . 5.060 3.795 3.605 3.979 . 0 0 "[ . 1 . 2]" 1
45 1 8 ALA H 1 12 ILE HG13 5.500 . 5.500 4.841 4.563 5.347 . 0 0 "[ . 1 . 2]" 1
46 1 8 ALA H 1 8 ALA MB 3.470 . 3.470 2.126 2.012 2.236 . 0 0 "[ . 1 . 2]" 1
47 1 8 ALA HA 1 11 THR H 5.500 . 5.500 3.686 3.290 4.297 . 0 0 "[ . 1 . 2]" 1
48 1 8 ALA HA 1 12 ILE H 4.350 . 4.350 2.725 2.315 3.574 . 0 0 "[ . 1 . 2]" 1
49 1 8 ALA HA 1 12 ILE HB 3.390 . 3.390 2.428 2.314 2.692 . 0 0 "[ . 1 . 2]" 1
50 1 8 ALA HA 1 12 ILE MD 5.410 . 5.410 3.797 3.763 3.884 . 0 0 "[ . 1 . 2]" 1
51 1 8 ALA HA 1 12 ILE HG12 3.690 . 3.690 2.263 2.135 2.326 . 0 0 "[ . 1 . 2]" 1
52 1 8 ALA HA 1 12 ILE HG13 3.070 . 3.070 2.411 2.298 2.807 . 0 0 "[ . 1 . 2]" 1
53 1 8 ALA HA 1 12 ILE MG 3.940 . 3.940 3.829 3.604 3.981 0.041 20 0 "[ . 1 . 2]" 1
54 1 8 ALA MB 1 12 ILE HB 4.110 . 4.110 2.381 2.171 3.363 . 0 0 "[ . 1 . 2]" 1
55 1 8 ALA MB 1 15 CYS HB2 4.620 . 4.620 2.789 2.288 3.390 . 0 0 "[ . 1 . 2]" 1
56 1 9 ARG H 1 10 HIS HA 5.280 . 5.280 5.255 4.614 5.342 0.062 8 0 "[ . 1 . 2]" 1
57 1 9 ARG H 1 11 THR H 5.020 . 5.020 4.566 3.778 4.985 . 0 0 "[ . 1 . 2]" 1
58 1 9 ARG H 1 12 ILE HG13 5.350 . 5.350 5.672 5.444 6.040 0.690 18 2 "[ . 1 -. + 2]" 1
59 1 9 ARG H 1 9 ARG HB2 3.620 . 3.620 2.430 2.391 2.568 . 0 0 "[ . 1 . 2]" 1
60 1 9 ARG H 1 9 ARG HG2 4.750 . 4.750 3.540 3.346 4.126 . 0 0 "[ . 1 . 2]" 1
61 1 9 ARG H 1 9 ARG HG3 3.600 . 3.600 2.308 2.104 2.999 . 0 0 "[ . 1 . 2]" 1
62 1 9 ARG HA 1 10 HIS HA 5.500 . 5.500 4.664 4.504 4.848 . 0 0 "[ . 1 . 2]" 1
63 1 9 ARG HA 1 12 ILE HB 4.870 . 4.870 4.246 3.897 4.474 . 0 0 "[ . 1 . 2]" 1
64 1 9 ARG HA 1 15 CYS H 5.440 . 5.440 4.520 4.277 4.763 . 0 0 "[ . 1 . 2]" 1
65 1 9 ARG HA 1 15 CYS HA 5.500 . 5.500 5.532 5.046 5.753 0.253 17 0 "[ . 1 . 2]" 1
66 1 9 ARG HA 1 15 CYS HB2 4.030 . 4.030 3.412 2.360 4.080 0.050 20 0 "[ . 1 . 2]" 1
67 1 9 ARG HA 1 15 CYS HB3 3.730 . 3.730 2.936 2.383 3.872 0.142 4 0 "[ . 1 . 2]" 1
68 1 9 ARG HA 1 9 ARG HG2 3.630 . 3.630 2.421 2.317 2.507 . 0 0 "[ . 1 . 2]" 1
69 1 9 ARG HA 1 9 ARG HG3 3.830 . 3.830 2.897 2.819 3.034 . 0 0 "[ . 1 . 2]" 1
70 1 9 ARG HB2 1 10 HIS H 5.500 . 5.500 3.097 2.670 3.612 . 0 0 "[ . 1 . 2]" 1
71 1 9 ARG HB3 1 10 HIS H 5.500 . 5.500 3.915 3.611 4.264 . 0 0 "[ . 1 . 2]" 1
72 1 9 ARG HG2 1 15 CYS HB2 4.890 . 4.890 4.129 3.192 4.881 . 0 0 "[ . 1 . 2]" 1
73 1 9 ARG HG3 1 10 HIS H 5.500 . 5.500 4.521 4.341 4.691 . 0 0 "[ . 1 . 2]" 1
74 1 9 ARG HG3 1 15 CYS HB3 4.100 . 4.100 3.642 2.904 4.218 0.118 7 0 "[ . 1 . 2]" 1
75 1 10 HIS H 1 11 THR H . . 3.500 2.532 2.083 2.774 . 0 0 "[ . 1 . 2]" 1
76 1 10 HIS HA 1 12 ILE H 5.500 . 5.500 4.726 4.090 5.795 0.295 12 0 "[ . 1 . 2]" 1
77 1 10 HIS QB 1 12 ILE HG12 5.340 . 5.340 5.649 5.455 5.816 0.476 11 0 "[ . 1 . 2]" 1
78 1 11 THR H 1 12 ILE H . . 2.500 2.423 2.117 2.597 0.097 8 0 "[ . 1 . 2]" 1
79 1 11 THR H 1 12 ILE HG12 4.150 . 4.150 3.906 3.540 4.158 0.008 10 0 "[ . 1 . 2]" 1
80 1 11 THR HB 1 12 ILE H 3.940 . 3.940 3.260 2.109 4.153 0.213 7 0 "[ . 1 . 2]" 1
81 1 11 THR HB 1 12 ILE MD . . 4.720 3.649 3.078 4.126 . 0 0 "[ . 1 . 2]" 1
82 1 11 THR HB 1 13 PRO HD3 5.430 . 5.430 5.322 5.028 5.469 0.039 13 0 "[ . 1 . 2]" 1
83 1 12 ILE H 1 12 ILE HB 3.160 . 3.160 2.692 2.558 2.816 . 0 0 "[ . 1 . 2]" 1
84 1 12 ILE H 1 12 ILE MD 4.890 . 4.890 3.570 2.835 3.958 . 0 0 "[ . 1 . 2]" 1
85 1 12 ILE H 1 12 ILE HG12 3.420 . 3.420 2.329 1.803 2.689 . 0 0 "[ . 1 . 2]" 1
86 1 12 ILE H 1 12 ILE HG13 4.080 . 4.080 3.670 3.278 3.966 . 0 0 "[ . 1 . 2]" 1
87 1 12 ILE HA 1 12 ILE MD 3.900 . 3.900 2.171 2.066 2.241 . 0 0 "[ . 1 . 2]" 1
88 1 12 ILE HA 1 12 ILE HG12 3.450 . 3.450 2.988 2.802 3.162 . 0 0 "[ . 1 . 2]" 1
89 1 12 ILE HA 1 12 ILE HG13 3.970 . 3.970 3.787 3.672 3.891 . 0 0 "[ . 1 . 2]" 1
90 1 12 ILE HA 1 12 ILE MG 3.560 . 3.560 2.246 2.176 2.342 . 0 0 "[ . 1 . 2]" 1
91 1 12 ILE HA 1 13 PRO HD2 3.300 . 3.300 2.159 2.021 2.341 . 0 0 "[ . 1 . 2]" 1
92 1 12 ILE HA 1 13 PRO HG2 5.010 . 5.010 4.287 4.081 4.526 . 0 0 "[ . 1 . 2]" 1
93 1 12 ILE HA 1 15 CYS H 5.140 . 5.140 4.512 4.306 4.776 . 0 0 "[ . 1 . 2]" 1
94 1 12 ILE HB 1 12 ILE HG13 2.890 . 2.890 2.370 2.322 2.482 . 0 0 "[ . 1 . 2]" 1
95 1 12 ILE HB 1 13 PRO HD2 4.770 . 4.770 4.771 4.574 4.985 0.215 1 0 "[ . 1 . 2]" 1
96 1 12 ILE HB 1 15 CYS H 4.090 . 4.090 3.563 3.434 3.811 . 0 0 "[ . 1 . 2]" 1
97 1 12 ILE HB 1 15 CYS HB2 3.520 . 3.520 3.106 2.910 3.316 . 0 0 "[ . 1 . 2]" 1
98 1 12 ILE HB 1 15 CYS HB3 5.500 . 5.500 4.088 3.595 4.784 . 0 0 "[ . 1 . 2]" 1
99 1 12 ILE MD 1 14 GLN QE 5.340 . 5.340 4.130 2.772 4.645 . 0 0 "[ . 1 . 2]" 1
100 1 12 ILE MD 1 13 PRO HD2 5.170 . 5.170 3.573 3.176 3.959 . 0 0 "[ . 1 . 2]" 1
101 1 12 ILE HG12 1 15 CYS HB2 5.440 . 5.440 5.613 5.493 5.757 0.317 9 0 "[ . 1 . 2]" 1
102 1 12 ILE HG13 1 15 CYS H 5.500 . 5.500 5.580 5.308 5.873 0.373 17 0 "[ . 1 . 2]" 1
103 1 12 ILE HG13 1 15 CYS HB2 5.500 . 5.500 5.041 4.758 5.439 . 0 0 "[ . 1 . 2]" 1
104 1 12 ILE HG13 1 12 ILE MG 3.320 . 3.320 2.425 2.323 2.492 . 0 0 "[ . 1 . 2]" 1
105 1 12 ILE MG 1 15 CYS HB2 5.080 . 5.080 3.040 2.488 3.519 . 0 0 "[ . 1 . 2]" 1
106 1 12 ILE MG 1 13 PRO HD2 . . 4.630 3.205 2.551 3.738 . 0 0 "[ . 1 . 2]" 1
107 1 12 ILE MG 1 14 GLN H 3.960 . 3.960 2.578 2.244 3.167 . 0 0 "[ . 1 . 2]" 1
108 1 12 ILE MG 1 14 GLN QB 4.360 . 4.360 2.383 2.113 3.711 . 0 0 "[ . 1 . 2]" 1
109 1 12 ILE MG 1 14 GLN QE 5.340 . 5.340 3.342 2.003 3.871 . 0 0 "[ . 1 . 2]" 1
110 1 12 ILE MG 1 14 GLN QG 4.350 . 4.350 3.315 1.914 3.784 . 0 0 "[ . 1 . 2]" 1
111 1 12 ILE MG 1 15 CYS H 3.810 . 3.810 2.274 1.836 2.755 . 0 0 "[ . 1 . 2]" 1
112 1 13 PRO HA 1 14 GLN HA 5.120 . 5.120 4.828 4.777 4.860 . 0 0 "[ . 1 . 2]" 1
113 1 13 PRO HA 1 15 CYS H 4.690 . 4.690 3.836 3.558 4.077 . 0 0 "[ . 1 . 2]" 1
114 1 13 PRO HA 1 16 ARG H 4.680 . 4.680 3.570 3.256 3.771 . 0 0 "[ . 1 . 2]" 1
115 1 13 PRO HA 1 16 ARG HA 5.350 . 5.350 5.392 4.917 5.624 0.274 16 0 "[ . 1 . 2]" 1
116 1 13 PRO HA 1 16 ARG HB3 4.290 . 4.290 3.434 2.962 3.842 . 0 0 "[ . 1 . 2]" 1
117 1 13 PRO HA 1 16 ARG HG2 5.440 . 5.440 4.560 3.572 4.901 . 0 0 "[ . 1 . 2]" 1
118 1 13 PRO HA 1 16 ARG QD 4.210 . 4.210 3.554 2.504 4.147 . 0 0 "[ . 1 . 2]" 1
119 1 13 PRO HD2 1 14 GLN H 4.500 . 4.500 2.761 2.368 3.061 . 0 0 "[ . 1 . 2]" 1
120 1 13 PRO HD2 1 15 CYS H 5.500 . 5.500 4.878 4.621 5.114 . 0 0 "[ . 1 . 2]" 1
121 1 13 PRO HG2 1 14 GLN H 3.800 . 3.800 2.971 2.640 4.071 0.271 3 0 "[ . 1 . 2]" 1
122 1 13 PRO HG2 1 14 GLN HA 5.500 . 5.500 4.515 4.136 5.865 0.365 3 0 "[ . 1 . 2]" 1
123 1 13 PRO HG3 1 14 GLN H 4.550 . 4.550 4.263 4.103 4.603 0.053 3 0 "[ . 1 . 2]" 1
124 1 13 PRO QB 1 14 GLN HA 5.340 . 5.340 4.049 3.688 4.183 . 0 0 "[ . 1 . 2]" 1
125 1 14 GLN H 1 14 GLN QB 3.510 . 3.510 2.359 2.183 2.503 . 0 0 "[ . 1 . 2]" 1
126 1 14 GLN H 1 14 GLN QG 4.080 . 4.080 2.529 1.909 3.939 . 0 0 "[ . 1 . 2]" 1
127 1 14 GLN H 1 15 CYS H . . 3.500 2.610 2.516 2.686 . 0 0 "[ . 1 . 2]" 1
128 1 14 GLN HA 1 14 GLN QG 3.590 . 3.590 2.412 2.277 3.283 . 0 0 "[ . 1 . 2]" 1
129 1 14 GLN HA 1 15 CYS H 3.570 . 3.570 3.484 3.429 3.518 . 0 0 "[ . 1 . 2]" 1
130 1 14 GLN HA 1 16 ARG H 5.120 . 5.120 3.720 3.444 4.402 . 0 0 "[ . 1 . 2]" 1
131 1 14 GLN HA 1 16 ARG HB3 5.400 . 5.400 5.056 4.717 5.811 0.411 16 0 "[ . 1 . 2]" 1
132 1 14 GLN HA 1 16 ARG HG2 4.800 . 4.800 3.381 2.911 4.423 . 0 0 "[ . 1 . 2]" 1
133 1 14 GLN QB 1 14 GLN QG 2.340 . 2.340 2.102 2.051 2.109 . 0 0 "[ . 1 . 2]" 1
134 1 14 GLN QB 1 15 CYS H 4.310 . 4.310 2.888 2.680 3.679 . 0 0 "[ . 1 . 2]" 1
135 1 14 GLN QG 1 15 CYS H 5.290 . 5.290 3.920 2.235 4.462 . 0 0 "[ . 1 . 2]" 1
136 1 15 CYS H 1 15 CYS HB2 3.230 . 3.230 2.414 2.264 2.675 . 0 0 "[ . 1 . 2]" 1
137 1 15 CYS H 1 15 CYS HB3 3.710 . 3.710 2.988 2.421 3.600 . 0 0 "[ . 1 . 2]" 1
138 1 15 CYS H 1 16 ARG H 3.430 . 3.430 2.643 2.457 2.723 . 0 0 "[ . 1 . 2]" 1
139 1 15 CYS H 1 16 ARG HA 5.060 . 5.060 5.154 4.802 5.314 0.254 16 0 "[ . 1 . 2]" 1
140 1 15 CYS H 1 16 ARG HB3 4.640 . 4.640 4.684 4.379 4.782 0.142 2 0 "[ . 1 . 2]" 1
141 1 15 CYS H 1 16 ARG HG2 4.670 . 4.670 4.564 4.265 4.986 0.316 4 0 "[ . 1 . 2]" 1
142 1 15 CYS HA 1 17 LYS H 4.670 . 4.670 3.907 3.549 4.395 . 0 0 "[ . 1 . 2]" 1
143 1 15 CYS HA 1 18 PHE H 5.330 . 5.330 3.285 3.078 3.506 . 0 0 "[ . 1 . 2]" 1
144 1 15 CYS HA 1 18 PHE HD1 4.010 . 4.010 2.878 2.337 4.202 0.192 9 0 "[ . 1 . 2]" 1
145 1 15 CYS HA 1 18 PHE QB 3.800 . 3.800 3.028 2.288 3.835 0.035 17 0 "[ . 1 . 2]" 1
146 1 15 CYS HB2 1 16 ARG H 4.230 . 4.230 3.724 2.716 4.255 0.025 7 0 "[ . 1 . 2]" 1
147 1 15 CYS HB3 1 16 ARG H 4.990 . 4.990 3.364 2.522 4.238 . 0 0 "[ . 1 . 2]" 1
148 1 16 ARG H 1 16 ARG HB3 3.160 . 3.160 2.315 2.147 2.402 . 0 0 "[ . 1 . 2]" 1
149 1 16 ARG H 1 16 ARG HD2 5.500 . 5.500 4.167 3.611 4.690 . 0 0 "[ . 1 . 2]" 1
150 1 16 ARG H 1 16 ARG HD3 5.500 . 5.500 4.241 3.630 4.977 . 0 0 "[ . 1 . 2]" 1
151 1 16 ARG H 1 16 ARG HG2 3.600 . 3.600 2.496 2.260 2.972 . 0 0 "[ . 1 . 2]" 1
152 1 16 ARG H 1 17 LYS H . . 3.500 2.687 2.600 2.789 . 0 0 "[ . 1 . 2]" 1
153 1 16 ARG HA 1 16 ARG QD 4.710 . 4.710 4.392 4.250 4.523 . 0 0 "[ . 1 . 2]" 1
154 1 16 ARG HA 1 17 LYS H 3.510 . 3.510 3.516 3.455 3.546 0.036 9 0 "[ . 1 . 2]" 1
155 1 16 ARG HA 1 19 GLY H 5.250 . 5.250 3.391 3.149 3.699 . 0 0 "[ . 1 . 2]" 1
156 1 16 ARG HB2 1 16 ARG QD 3.290 . 3.290 2.775 2.466 3.042 . 0 0 "[ . 1 . 2]" 1
157 1 16 ARG HB2 1 17 LYS H 4.340 . 4.340 3.985 3.846 4.109 . 0 0 "[ . 1 . 2]" 1
158 1 16 ARG HB2 1 17 LYS QG 5.340 . 5.340 4.759 4.529 4.973 . 0 0 "[ . 1 . 2]" 1
159 1 16 ARG HB2 1 19 GLY H 5.500 . 5.500 5.321 4.919 5.696 0.196 14 0 "[ . 1 . 2]" 1
160 1 16 ARG HB3 1 16 ARG HG2 2.550 . 2.550 2.549 2.515 2.574 0.024 14 0 "[ . 1 . 2]" 1
161 1 16 ARG HB3 1 16 ARG QD 3.070 . 3.070 2.324 2.278 2.395 . 0 0 "[ . 1 . 2]" 1
162 1 16 ARG HB3 1 17 LYS H 4.020 . 4.020 3.790 3.527 4.006 . 0 0 "[ . 1 . 2]" 1
163 1 16 ARG HB3 1 17 LYS QG 5.340 . 5.340 4.811 4.534 5.056 . 0 0 "[ . 1 . 2]" 1
164 1 16 ARG HG2 1 17 LYS H 3.730 . 3.730 2.077 1.776 2.367 . 0 0 "[ . 1 . 2]" 1
165 1 16 ARG HG2 1 18 PHE H 4.790 . 4.790 4.670 4.259 4.924 0.134 17 0 "[ . 1 . 2]" 1
166 1 16 ARG HG3 1 17 LYS HA 3.500 . 3.500 3.148 3.075 3.239 . 0 0 "[ . 1 . 2]" 1
167 1 16 ARG HG3 1 17 LYS QG 2.970 . 2.970 2.730 2.317 3.215 0.245 4 0 "[ . 1 . 2]" 1
168 1 17 LYS H 1 17 LYS QG 4.290 . 4.290 2.308 2.248 2.499 . 0 0 "[ . 1 . 2]" 1
169 1 17 LYS H 1 18 PHE H . . 3.500 2.643 2.500 2.698 . 0 0 "[ . 1 . 2]" 1
170 1 17 LYS H 1 19 GLY H 4.170 . 4.170 4.081 3.692 4.273 0.103 1 0 "[ . 1 . 2]" 1
171 1 17 LYS HA 1 17 LYS QZ 5.500 . 5.500 4.165 3.676 4.502 . 0 0 "[ . 1 . 2]" 1
172 1 17 LYS HA 1 17 LYS QD 4.740 . 4.740 3.606 2.258 4.121 . 0 0 "[ . 1 . 2]" 1
173 1 17 LYS HG2 1 18 PHE H 5.500 . 5.500 4.877 4.445 5.016 . 0 0 "[ . 1 . 2]" 1
174 1 17 LYS HG3 1 18 PHE H 5.500 . 5.500 4.482 4.356 4.878 . 0 0 "[ . 1 . 2]" 1
175 1 17 LYS QB 1 18 PHE H 4.330 . 4.330 2.575 2.504 2.623 . 0 0 "[ . 1 . 2]" 1
176 1 18 PHE H 1 18 PHE HD1 4.640 . 4.640 2.870 2.170 4.714 0.074 9 0 "[ . 1 . 2]" 1
177 1 18 PHE H 1 18 PHE QB 3.310 . 3.310 2.275 2.237 2.417 . 0 0 "[ . 1 . 2]" 1
178 1 18 PHE H 1 19 GLY H 4.760 . 4.760 2.600 2.339 2.771 . 0 0 "[ . 1 . 2]" 1
179 1 18 PHE HA 1 18 PHE HD1 4.220 . 4.220 3.944 3.650 4.300 0.080 1 0 "[ . 1 . 2]" 1
180 1 18 PHE HA 1 18 PHE HD2 4.360 . 4.360 2.803 2.337 3.153 . 0 0 "[ . 1 . 2]" 1
181 1 18 PHE HA 1 19 GLY H 3.530 . 3.530 3.522 3.199 3.569 0.039 11 0 "[ . 1 . 2]" 1
182 1 18 PHE HB2 1 19 GLY H 4.670 . 4.670 3.016 2.667 3.881 . 0 0 "[ . 1 . 2]" 1
183 1 18 PHE HB3 1 19 GLY H 4.670 . 4.670 3.352 2.486 4.323 . 0 0 "[ . 1 . 2]" 1
184 1 18 PHE QB 1 18 PHE HD1 3.180 . 3.180 2.388 2.300 2.477 . 0 0 "[ . 1 . 2]" 1
185 1 18 PHE QB 1 19 GLY H 4.100 . 4.100 2.659 2.456 3.509 . 0 0 "[ . 1 . 2]" 1
186 1 19 GLY H 1 20 ARG QB 5.340 . 5.340 5.057 4.231 5.612 0.272 11 0 "[ . 1 . 2]" 1
187 1 20 ARG H 1 20 ARG QG 4.720 . 4.720 3.509 2.073 4.216 . 0 0 "[ . 1 . 2]" 1
188 1 20 ARG HA 1 20 ARG QG 3.550 . 3.550 2.530 2.181 3.307 . 0 0 "[ . 1 . 2]" 1
189 1 21 ARG H 1 21 ARG QG 4.890 . 4.890 3.017 1.770 4.116 . 0 0 "[ . 1 . 2]" 1
190 1 15 CYS HA 1 18 PHE QD 5.000 . 5.000 2.856 2.336 4.113 . 0 0 "[ . 1 . 2]" 1
191 1 8 ALA H 1 9 ARG H 3.500 . 3.500 2.730 2.656 3.036 . 0 0 "[ . 1 . 2]" 1
192 1 9 ARG H 1 10 HIS H 3.500 . 3.500 2.643 1.944 2.772 . 0 0 "[ . 1 . 2]" 1
193 1 14 GLN HA 1 17 LYS QB 5.000 . 5.000 4.156 2.713 5.057 0.057 15 0 "[ . 1 . 2]" 1
194 1 7 ARG H 1 9 ARG H 5.000 . 5.000 4.324 4.003 4.809 . 0 0 "[ . 1 . 2]" 1
195 1 8 ALA H 1 10 HIS H 5.000 . 5.000 4.000 3.848 4.157 . 0 0 "[ . 1 . 2]" 1
196 1 15 CYS H 1 17 LYS H 5.000 . 5.000 4.422 4.063 4.626 . 0 0 "[ . 1 . 2]" 1
197 1 16 ARG H 1 18 PHE H 5.000 . 5.000 4.283 4.041 4.471 . 0 0 "[ . 1 . 2]" 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 3
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_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 3 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 CYS 0.000 0.000 . 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 3 CYS SG 1 15 CYS SG 2.100 . 2.100 2.020 2.016 2.024 . 0 0 "[ . 1 . 2]" 2
2 1 3 CYS SG 1 15 CYS CB 3.100 . 3.100 3.027 2.996 3.047 . 0 0 "[ . 1 . 2]" 2
3 1 3 CYS CB 1 15 CYS SG 3.100 . 3.100 3.024 2.999 3.054 . 0 0 "[ . 1 . 2]" 2
stop_
save_
Contact the webmaster for help, if required. Sunday, April 28, 2024 7:58:22 AM GMT (wattos1)