NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
450544 |
2px9   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2px9
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 77
_Distance_constraint_stats_list.Viol_count 472
_Distance_constraint_stats_list.Viol_total 100.487
_Distance_constraint_stats_list.Viol_max 0.036
_Distance_constraint_stats_list.Viol_rms 0.0063
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0033
_Distance_constraint_stats_list.Viol_average_violations_only 0.0106
_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 9 THR 0.805 0.036 6 0 "[ . 1 . 2]"
1 10 ILE 0.263 0.024 16 0 "[ . 1 . 2]"
1 11 ARG 0.343 0.023 8 0 "[ . 1 . 2]"
1 20 CYS 0.295 0.028 8 0 "[ . 1 . 2]"
1 25 LYS 0.263 0.024 17 0 "[ . 1 . 2]"
1 30 GLN 0.657 0.035 3 0 "[ . 1 . 2]"
1 88 LYS 0.309 0.027 7 0 "[ . 1 . 2]"
1 94 PHE 0.312 0.024 16 0 "[ . 1 . 2]"
1 99 ARG 0.479 0.035 3 0 "[ . 1 . 2]"
1 120 ALA 0.677 0.036 6 0 "[ . 1 . 2]"
1 122 VAL 0.357 0.019 15 0 "[ . 1 . 2]"
1 123 GLN 0.423 0.024 4 0 "[ . 1 . 2]"
1 152 SER 0.492 0.026 15 0 "[ . 1 . 2]"
1 160 SER 0.176 0.019 15 0 "[ . 1 . 2]"
1 169 ALA 0.389 0.026 18 0 "[ . 1 . 2]"
1 186 ALA 0.188 0.018 10 0 "[ . 1 . 2]"
1 193 ALA 0.103 0.011 20 0 "[ . 1 . 2]"
1 199 HIS 0.418 0.029 11 0 "[ . 1 . 2]"
1 209 PHE 0.181 0.020 4 0 "[ . 1 . 2]"
1 215 ALA 0.248 0.021 4 0 "[ . 1 . 2]"
2 4 ILE 0.267 0.018 17 0 "[ . 1 . 2]"
2 17 ARG 0.204 0.023 14 0 "[ . 1 . 2]"
2 41 TRP 0.233 0.026 4 0 "[ . 1 . 2]"
2 45 ILE 0.312 0.019 18 0 "[ . 1 . 2]"
2 58 PHE 0.483 0.036 17 0 "[ . 1 . 2]"
2 62 MET 0.160 0.017 8 0 "[ . 1 . 2]"
2 112 ILE 0.115 0.017 8 0 "[ . 1 . 2]"
2 118 GLU 0.371 0.023 14 0 "[ . 1 . 2]"
2 144 TYR 0.503 0.036 17 0 "[ . 1 . 2]"
2 152 ALA 0.023 0.009 2 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 9 THR N 1 20 CYS N 10.200 10.050 10.350 10.074 10.022 10.179 0.028 8 0 "[ . 1 . 2]" 1
2 1 9 THR N 1 88 LYS N 25.200 25.050 25.350 25.337 25.201 25.377 0.027 7 0 "[ . 1 . 2]" 1
3 1 9 THR N 1 120 ALA N 27.700 27.550 27.850 27.865 27.807 27.886 0.036 6 0 "[ . 1 . 2]" 1
4 1 9 THR N 1 152 SER N 27.200 27.050 27.350 27.338 27.279 27.368 0.018 10 0 "[ . 1 . 2]" 1
5 1 9 THR N 1 186 ALA N 25.100 24.950 25.250 24.999 24.932 25.174 0.018 10 0 "[ . 1 . 2]" 1
6 1 9 THR N 1 209 PHE N 25.100 24.950 25.250 25.049 24.934 25.239 0.016 14 0 "[ . 1 . 2]" 1
7 1 11 ARG N 1 30 GLN N 13.400 13.250 13.550 13.278 13.227 13.398 0.023 8 0 "[ . 1 . 2]" 1
8 1 11 ARG N 1 99 ARG N 13.300 13.150 13.450 13.308 13.139 13.468 0.018 14 0 "[ . 1 . 2]" 1
9 1 11 ARG N 1 123 GLN N 25.200 25.050 25.350 25.094 25.031 25.290 0.019 18 0 "[ . 1 . 2]" 1
10 1 11 ARG N 1 169 ALA N 27.300 27.150 27.450 27.226 27.155 27.405 . 0 0 "[ . 1 . 2]" 1
11 1 11 ARG N 1 199 HIS N 14.200 14.050 14.350 14.122 14.029 14.366 0.021 7 0 "[ . 1 . 2]" 1
12 1 11 ARG N 1 215 ALA N 16.800 16.650 16.950 16.746 16.637 16.951 0.013 20 0 "[ . 1 . 2]" 1
13 1 20 CYS N 1 88 LYS N 21.600 21.450 21.750 21.601 21.427 21.762 0.023 8 0 "[ . 1 . 2]" 1
14 1 30 GLN N 1 99 ARG N 20.000 19.850 20.150 19.871 19.815 20.055 0.035 3 0 "[ . 1 . 2]" 1
15 1 20 CYS N 1 120 ALA N 22.800 22.650 22.950 22.844 22.649 22.952 0.002 2 0 "[ . 1 . 2]" 1
16 1 30 GLN N 1 123 GLN N 25.200 25.050 25.350 25.308 25.157 25.364 0.014 13 0 "[ . 1 . 2]" 1
17 1 20 CYS N 1 152 SER N 18.600 18.450 18.750 18.732 18.646 18.769 0.019 13 0 "[ . 1 . 2]" 1
18 1 30 GLN N 1 169 ALA N 14.400 14.250 14.550 14.544 14.454 14.575 0.025 19 0 "[ . 1 . 2]" 1
19 1 20 CYS N 1 186 ALA N 17.500 17.350 17.650 17.509 17.350 17.659 0.009 18 0 "[ . 1 . 2]" 1
20 1 30 GLN N 1 199 HIS N 20.100 19.950 20.250 20.004 19.921 20.168 0.029 11 0 "[ . 1 . 2]" 1
21 1 20 CYS N 1 209 PHE N 15.100 14.950 15.250 15.155 14.966 15.256 0.006 9 0 "[ . 1 . 2]" 1
22 1 30 GLN N 1 215 ALA N 16.100 15.950 16.250 16.188 15.959 16.267 0.017 20 0 "[ . 1 . 2]" 1
23 1 88 LYS N 1 120 ALA N 9.700 9.550 9.850 9.678 9.543 9.853 0.007 3 0 "[ . 1 . 2]" 1
24 1 99 ARG N 1 123 GLN N 17.500 17.350 17.650 17.446 17.339 17.646 0.011 15 0 "[ . 1 . 2]" 1
25 1 88 LYS N 1 152 SER N 16.300 16.150 16.450 16.382 16.216 16.472 0.022 8 0 "[ . 1 . 2]" 1
26 1 99 ARG N 1 169 ALA N 29.700 29.550 29.850 29.585 29.524 29.728 0.026 18 0 "[ . 1 . 2]" 1
27 1 88 LYS N 1 186 ALA N 18.700 18.550 18.850 18.785 18.605 18.864 0.014 19 0 "[ . 1 . 2]" 1
28 1 99 ARG N 1 199 HIS N 13.700 13.550 13.850 13.795 13.626 13.875 0.025 3 0 "[ . 1 . 2]" 1
29 1 88 LYS N 1 209 PHE N 25.600 25.450 25.750 25.538 25.435 25.675 0.015 3 0 "[ . 1 . 2]" 1
30 1 99 ARG N 1 215 ALA N 25.500 25.350 25.650 25.558 25.424 25.661 0.011 9 0 "[ . 1 . 2]" 1
31 1 120 ALA N 1 152 SER N 12.000 11.850 12.150 12.163 12.137 12.176 0.026 15 0 "[ . 1 . 2]" 1
32 1 123 GLN N 1 169 ALA N 27.400 27.250 27.550 27.471 27.280 27.570 0.020 12 0 "[ . 1 . 2]" 1
33 1 120 ALA N 1 186 ALA N 23.300 23.150 23.450 23.331 23.198 23.449 . 0 0 "[ . 1 . 2]" 1
34 1 123 GLN N 1 199 HIS N 14.900 14.750 15.050 14.795 14.726 14.930 0.024 4 0 "[ . 1 . 2]" 1
35 1 120 ALA N 1 209 PHE N 25.300 25.150 25.450 25.389 25.247 25.470 0.020 4 0 "[ . 1 . 2]" 1
36 1 123 GLN N 1 215 ALA N 26.200 26.050 26.350 26.314 26.185 26.371 0.021 4 0 "[ . 1 . 2]" 1
37 1 152 SER N 1 186 ALA N 17.200 17.050 17.350 17.209 17.044 17.352 0.006 1 0 "[ . 1 . 2]" 1
38 1 169 ALA N 1 199 HIS N 29.100 28.950 29.250 28.982 28.932 29.085 0.018 17 0 "[ . 1 . 2]" 1
39 1 152 SER N 1 209 PHE N 14.700 14.550 14.850 14.702 14.579 14.818 . 0 0 "[ . 1 . 2]" 1
40 1 169 ALA N 1 215 ALA N 24.600 24.450 24.750 24.535 24.441 24.690 0.009 13 0 "[ . 1 . 2]" 1
41 1 186 ALA N 1 209 PHE N 13.100 12.950 13.250 13.001 12.935 13.101 0.015 18 0 "[ . 1 . 2]" 1
42 1 199 HIS N 1 215 ALA N 15.900 15.750 16.050 15.853 15.740 15.971 0.010 12 0 "[ . 1 . 2]" 1
43 1 10 ILE N 1 25 LYS N 11.400 11.250 11.550 11.420 11.290 11.538 . 0 0 "[ . 1 . 2]" 1
44 1 10 ILE N 1 94 PHE N 15.300 15.150 15.450 15.166 15.126 15.257 0.024 16 0 "[ . 1 . 2]" 1
45 1 10 ILE N 1 122 VAL N 25.300 25.150 25.450 25.159 25.132 25.222 0.018 8 0 "[ . 1 . 2]" 1
46 1 10 ILE N 1 160 SER N 24.100 23.950 24.250 24.054 23.939 24.201 0.011 1 0 "[ . 1 . 2]" 1
47 1 10 ILE N 1 193 ALA N 15.900 15.750 16.050 15.866 15.741 15.989 0.009 13 0 "[ . 1 . 2]" 1
48 1 25 LYS N 1 94 PHE N 13.800 13.650 13.950 13.658 13.626 13.796 0.024 17 0 "[ . 1 . 2]" 1
49 1 25 LYS N 1 122 VAL N 22.400 22.250 22.550 22.276 22.234 22.489 0.016 4 0 "[ . 1 . 2]" 1
50 1 25 LYS N 1 160 SER N 14.200 14.050 14.350 14.250 14.083 14.365 0.015 9 0 "[ . 1 . 2]" 1
51 1 25 LYS N 1 193 ALA N 8.100 7.950 8.250 8.193 8.105 8.256 0.006 20 0 "[ . 1 . 2]" 1
52 1 94 PHE N 1 122 VAL N 11.900 11.750 12.050 11.824 11.738 11.983 0.012 8 0 "[ . 1 . 2]" 1
53 1 94 PHE N 1 160 SER N 15.200 15.050 15.350 15.159 15.041 15.271 0.009 16 0 "[ . 1 . 2]" 1
54 1 94 PHE N 1 193 ALA N 10.200 10.050 10.350 10.115 10.069 10.257 . 0 0 "[ . 1 . 2]" 1
55 1 122 VAL N 1 160 SER N 16.900 16.750 17.050 16.818 16.731 16.937 0.019 15 0 "[ . 1 . 2]" 1
56 1 122 VAL N 1 193 ALA N 15.000 14.850 15.150 14.909 14.839 15.101 0.011 20 0 "[ . 1 . 2]" 1
57 1 160 SER N 1 193 ALA N 9.100 8.950 9.250 9.211 9.085 9.259 0.009 11 0 "[ . 1 . 2]" 1
58 2 4 ILE N 2 41 TRP N 16.600 16.450 16.750 16.474 16.434 16.623 0.016 18 0 "[ . 1 . 2]" 1
59 2 17 ARG N 2 45 ILE N 15.100 14.950 15.250 14.989 14.935 15.086 0.015 3 0 "[ . 1 . 2]" 1
60 2 4 ILE N 2 58 PHE N 30.900 30.750 31.050 30.814 30.732 30.972 0.018 17 0 "[ . 1 . 2]" 1
61 2 17 ARG N 2 62 MET N 16.000 15.850 16.150 16.015 15.845 16.157 0.007 12 0 "[ . 1 . 2]" 1
62 2 4 ILE N 2 112 ILE N 20.500 20.350 20.650 20.592 20.343 20.667 0.017 8 0 "[ . 1 . 2]" 1
63 2 17 ARG N 2 118 GLU N 19.400 19.250 19.550 19.544 19.438 19.573 0.023 14 0 "[ . 1 . 2]" 1
64 2 4 ILE N 2 144 TYR N 44.900 44.750 45.050 45.007 44.871 45.065 0.015 3 0 "[ . 1 . 2]" 1
65 2 17 ARG N 2 152 ALA N 27.200 27.050 27.350 27.158 27.058 27.271 . 0 0 "[ . 1 . 2]" 1
66 2 41 TRP N 2 58 PHE N 15.500 15.350 15.650 15.443 15.336 15.553 0.014 9 0 "[ . 1 . 2]" 1
67 2 45 ILE N 2 62 MET N 10.600 10.450 10.750 10.479 10.433 10.576 0.017 8 0 "[ . 1 . 2]" 1
68 2 41 TRP N 2 112 ILE N 13.800 13.650 13.950 13.752 13.638 13.922 0.012 8 0 "[ . 1 . 2]" 1
69 2 45 ILE N 2 118 GLU N 10.000 9.850 10.150 10.155 10.112 10.169 0.019 18 0 "[ . 1 . 2]" 1
70 2 41 TRP N 2 144 TYR N 31.700 31.550 31.850 31.602 31.524 31.718 0.026 4 0 "[ . 1 . 2]" 1
71 2 45 ILE N 2 152 ALA N 12.400 12.250 12.550 12.514 12.435 12.559 0.009 2 0 "[ . 1 . 2]" 1
72 2 58 PHE N 2 112 ILE N 15.600 15.450 15.750 15.664 15.562 15.761 0.011 2 0 "[ . 1 . 2]" 1
73 2 62 MET N 2 118 GLU N 15.900 15.750 16.050 16.022 15.883 16.066 0.016 20 0 "[ . 1 . 2]" 1
74 2 58 PHE N 2 144 TYR N 19.400 19.250 19.550 19.232 19.214 19.246 0.036 17 0 "[ . 1 . 2]" 1
75 2 62 MET N 2 152 ALA N 20.100 19.950 20.250 20.141 19.978 20.254 0.004 1 0 "[ . 1 . 2]" 1
76 2 112 ILE N 2 144 TYR N 27.400 27.250 27.550 27.365 27.237 27.494 0.013 5 0 "[ . 1 . 2]" 1
77 2 118 GLU N 2 152 ALA N 14.900 14.750 15.050 14.871 14.754 14.974 . 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 107
_Distance_constraint_stats_list.Viol_count 71
_Distance_constraint_stats_list.Viol_total 15.307
_Distance_constraint_stats_list.Viol_max 0.025
_Distance_constraint_stats_list.Viol_rms 0.0022
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0004
_Distance_constraint_stats_list.Viol_average_violations_only 0.0108
_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 7 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 GLU 0.212 0.025 18 0 "[ . 1 . 2]"
1 36 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 45 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 47 ASP 0.154 0.021 17 0 "[ . 1 . 2]"
1 49 GLU 0.119 0.024 10 0 "[ . 1 . 2]"
1 51 ALA 0.060 0.023 12 0 "[ . 1 . 2]"
1 55 THR 0.062 0.019 11 0 "[ . 1 . 2]"
1 64 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 68 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 71 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 75 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 79 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 82 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 83 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 84 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 85 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 91 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 94 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 95 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 96 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 97 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 98 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 105 ASP 0.111 0.018 10 0 "[ . 1 . 2]"
1 106 LYS 0.026 0.008 18 0 "[ . 1 . 2]"
1 107 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 108 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 109 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 111 ARG 0.021 0.012 4 0 "[ . 1 . 2]"
1 115 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 119 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 123 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 148 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 154 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 157 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 166 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 172 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 175 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 179 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 181 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 186 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 188 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 189 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 194 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 195 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 198 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 201 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 206 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 207 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 212 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 216 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
2 93 CYS 0.462 0.025 18 0 "[ . 1 . 2]"
2 138 CYS 0.303 0.024 10 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 7 GLY H 2 93 CYS SG 14.000 . 20.000 15.741 13.658 16.987 . 0 0 "[ . 1 . 2]" 2
2 1 37 ALA H 2 93 CYS SG 14.000 . 20.000 17.239 16.857 17.665 . 0 0 "[ . 1 . 2]" 2
3 1 64 SER H 2 93 CYS SG 17.000 11.000 23.000 16.928 11.888 20.435 . 0 0 "[ . 1 . 2]" 2
4 1 68 GLY H 2 93 CYS SG 17.100 11.100 23.100 15.317 11.504 19.374 . 0 0 "[ . 1 . 2]" 2
5 1 71 LYS H 2 93 CYS SG 17.800 11.800 23.800 15.063 12.664 17.430 . 0 0 "[ . 1 . 2]" 2
6 1 106 LYS H 2 93 CYS SG 17.700 11.700 23.700 23.429 22.312 23.708 0.008 18 0 "[ . 1 . 2]" 2
7 1 38 ASP H 2 93 CYS SG 17.700 11.700 23.700 15.749 14.747 16.576 . 0 0 "[ . 1 . 2]" 2
8 1 35 GLU H 2 93 CYS SG 18.700 12.700 24.700 24.704 24.573 24.725 0.025 18 0 "[ . 1 . 2]" 2
9 1 105 ASP H 2 93 CYS SG 19.200 13.200 25.200 24.722 23.955 25.125 . 0 0 "[ . 1 . 2]" 2
10 1 36 ASP H 2 93 CYS SG 18.700 12.700 24.700 21.213 20.859 21.501 . 0 0 "[ . 1 . 2]" 2
11 1 8 CYS H 2 93 CYS SG 19.600 13.600 25.600 15.667 13.605 16.850 . 0 0 "[ . 1 . 2]" 2
12 1 47 ASP H 2 93 CYS SG 22.000 16.000 62.000 16.061 15.979 16.617 0.021 17 0 "[ . 1 . 2]" 2
13 1 51 ALA H 2 93 CYS SG 22.000 16.000 62.000 16.443 15.977 17.772 0.023 12 0 "[ . 1 . 2]" 2
14 1 49 GLU H 2 93 CYS SG 22.000 16.000 62.000 16.748 15.990 17.530 0.010 8 0 "[ . 1 . 2]" 2
15 1 45 ARG H 2 93 CYS SG 22.000 16.000 62.000 17.505 16.993 18.753 . 0 0 "[ . 1 . 2]" 2
16 1 84 TYR H 2 93 CYS SG 22.000 16.000 62.000 36.082 35.538 36.607 . 0 0 "[ . 1 . 2]" 2
17 1 44 ASP H 2 93 CYS SG 22.000 16.000 62.000 19.096 17.949 20.070 . 0 0 "[ . 1 . 2]" 2
18 1 75 THR H 2 93 CYS SG 22.000 16.000 62.000 24.049 23.224 24.663 . 0 0 "[ . 1 . 2]" 2
19 1 194 ALA H 2 93 CYS SG 22.000 16.000 62.000 33.271 31.463 34.189 . 0 0 "[ . 1 . 2]" 2
20 1 30 GLN H 2 93 CYS SG 22.000 16.000 62.000 26.546 25.646 27.217 . 0 0 "[ . 1 . 2]" 2
21 1 23 TRP H 2 93 CYS SG 22.000 16.000 62.000 26.170 24.183 27.218 . 0 0 "[ . 1 . 2]" 2
22 1 198 MET H 2 93 CYS SG 22.000 16.000 62.000 32.668 30.801 33.658 . 0 0 "[ . 1 . 2]" 2
23 1 79 ALA H 2 93 CYS SG 22.000 16.000 62.000 30.174 29.578 30.904 . 0 0 "[ . 1 . 2]" 2
24 1 157 PHE H 2 93 CYS SG 22.000 16.000 62.000 40.129 38.835 40.777 . 0 0 "[ . 1 . 2]" 2
25 1 201 PHE H 2 93 CYS SG 22.000 16.000 62.000 32.486 30.515 33.656 . 0 0 "[ . 1 . 2]" 2
26 1 188 ASP H 2 93 CYS SG 22.000 16.000 62.000 39.327 37.687 40.279 . 0 0 "[ . 1 . 2]" 2
27 1 207 SER H 2 93 CYS SG 22.000 16.000 62.000 40.536 37.803 41.817 . 0 0 "[ . 1 . 2]" 2
28 1 82 THR H 2 93 CYS SG 22.000 16.000 62.000 34.694 34.023 35.556 . 0 0 "[ . 1 . 2]" 2
29 1 97 ASP H 2 93 CYS SG 22.000 16.000 62.000 29.561 28.984 29.927 . 0 0 "[ . 1 . 2]" 2
30 1 154 ALA H 2 93 CYS SG 22.000 16.000 62.000 41.442 40.077 42.214 . 0 0 "[ . 1 . 2]" 2
31 1 186 ALA H 2 93 CYS SG 22.000 16.000 62.000 38.726 37.350 39.819 . 0 0 "[ . 1 . 2]" 2
32 1 13 THR H 2 93 CYS SG 22.000 16.000 62.000 21.192 18.816 22.183 . 0 0 "[ . 1 . 2]" 2
33 1 189 PHE H 2 93 CYS SG 22.000 16.000 62.000 37.573 36.112 38.340 . 0 0 "[ . 1 . 2]" 2
34 1 83 GLY H 2 93 CYS SG 22.000 16.000 62.000 36.582 35.878 37.370 . 0 0 "[ . 1 . 2]" 2
35 1 91 THR H 2 93 CYS SG 22.000 16.000 62.000 36.078 35.544 36.458 . 0 0 "[ . 1 . 2]" 2
36 1 115 VAL H 2 93 CYS SG 22.000 16.000 62.000 33.290 31.632 34.167 . 0 0 "[ . 1 . 2]" 2
37 1 19 HIS H 2 93 CYS SG 22.000 16.000 62.000 27.846 25.018 29.453 . 0 0 "[ . 1 . 2]" 2
38 1 212 LYS H 2 93 CYS SG 22.000 16.000 62.000 38.178 35.783 39.467 . 0 0 "[ . 1 . 2]" 2
39 1 98 ILE H 2 93 CYS SG 22.000 16.000 62.000 29.268 28.346 29.733 . 0 0 "[ . 1 . 2]" 2
40 1 195 ASN H 2 93 CYS SG 22.000 16.000 62.000 34.925 33.020 35.874 . 0 0 "[ . 1 . 2]" 2
41 1 21 ILE H 2 93 CYS SG 22.000 16.000 62.000 29.262 26.967 30.524 . 0 0 "[ . 1 . 2]" 2
42 1 40 GLU H 2 93 CYS SG 22.000 16.000 62.000 18.385 17.724 19.111 . 0 0 "[ . 1 . 2]" 2
43 1 96 ASP H 2 93 CYS SG 22.000 16.000 62.000 32.304 31.686 32.654 . 0 0 "[ . 1 . 2]" 2
44 1 95 LYS H 2 93 CYS SG 22.000 16.000 62.000 31.962 31.222 32.452 . 0 0 "[ . 1 . 2]" 2
45 1 85 ASP H 2 93 CYS SG 22.000 16.000 62.000 37.031 36.526 37.505 . 0 0 "[ . 1 . 2]" 2
46 1 15 SER H 2 93 CYS SG 22.000 16.000 62.000 25.114 22.013 26.580 . 0 0 "[ . 1 . 2]" 2
47 1 108 TRP H 2 93 CYS SG 22.000 16.000 62.000 25.309 23.771 25.910 . 0 0 "[ . 1 . 2]" 2
48 1 123 GLN H 2 93 CYS SG 22.000 16.000 62.000 44.441 43.584 44.892 . 0 0 "[ . 1 . 2]" 2
49 1 148 LEU H 2 93 CYS SG 22.000 16.000 62.000 43.607 41.346 44.821 . 0 0 "[ . 1 . 2]" 2
50 1 175 ALA H 2 93 CYS SG 22.000 16.000 62.000 35.009 34.565 35.716 . 0 0 "[ . 1 . 2]" 2
51 1 105 ASP H 2 138 CYS SG 14.000 . 20.000 19.884 19.411 20.018 0.018 10 0 "[ . 1 . 2]" 2
52 1 106 LYS H 2 138 CYS SG 14.000 . 20.000 17.442 16.892 17.802 . 0 0 "[ . 1 . 2]" 2
53 1 107 LEU H 2 138 CYS SG 14.000 . 20.000 17.538 17.128 17.994 . 0 0 "[ . 1 . 2]" 2
54 1 108 TRP H 2 138 CYS SG 14.000 . 20.000 18.807 18.081 19.563 . 0 0 "[ . 1 . 2]" 2
55 1 109 ARG H 2 138 CYS SG 14.000 . 20.000 18.409 17.215 19.263 . 0 0 "[ . 1 . 2]" 2
56 1 111 ARG H 2 138 CYS SG 14.000 . 20.000 19.442 17.855 20.012 0.012 4 0 "[ . 1 . 2]" 2
57 1 51 ALA H 2 138 CYS SG 22.000 16.000 62.000 18.218 16.382 19.697 . 0 0 "[ . 1 . 2]" 2
58 1 55 THR H 2 138 CYS SG 22.000 16.000 62.000 17.117 15.981 19.717 0.019 11 0 "[ . 1 . 2]" 2
59 1 49 GLU H 2 138 CYS SG 22.000 16.000 62.000 16.110 15.976 16.475 0.024 10 0 "[ . 1 . 2]" 2
60 1 45 ARG H 2 138 CYS SG 22.000 16.000 62.000 23.665 22.816 24.345 . 0 0 "[ . 1 . 2]" 2
61 1 47 ASP H 2 138 CYS SG 22.000 16.000 62.000 19.948 19.176 20.585 . 0 0 "[ . 1 . 2]" 2
62 1 23 TRP H 2 138 CYS SG 22.000 16.000 62.000 28.631 26.376 30.198 . 0 0 "[ . 1 . 2]" 2
63 1 30 GLN H 2 138 CYS SG 22.000 16.000 62.000 34.159 32.670 35.813 . 0 0 "[ . 1 . 2]" 2
64 1 40 GLU H 2 138 CYS SG 22.000 16.000 62.000 26.159 24.924 27.787 . 0 0 "[ . 1 . 2]" 2
65 1 216 GLY H 2 138 CYS SG 22.000 16.000 62.000 37.661 34.878 39.326 . 0 0 "[ . 1 . 2]" 2
66 1 19 HIS H 2 138 CYS SG 22.000 16.000 62.000 27.062 24.158 28.560 . 0 0 "[ . 1 . 2]" 2
67 1 35 GLU H 2 138 CYS SG 22.000 16.000 62.000 35.592 34.408 37.263 . 0 0 "[ . 1 . 2]" 2
68 1 194 ALA H 2 138 CYS SG 22.000 16.000 62.000 35.250 33.115 36.600 . 0 0 "[ . 1 . 2]" 2
69 1 181 LYS H 2 138 CYS SG 26.000 20.000 66.000 41.767 39.018 44.040 . 0 0 "[ . 1 . 2]" 2
70 1 84 TYR H 2 138 CYS SG 22.000 16.000 62.000 43.533 42.578 44.787 . 0 0 "[ . 1 . 2]" 2
71 1 75 THR H 2 138 CYS SG 22.000 16.000 62.000 32.642 31.565 33.946 . 0 0 "[ . 1 . 2]" 2
72 1 179 TRP H 2 138 CYS SG 22.000 16.000 62.000 39.292 37.410 41.140 . 0 0 "[ . 1 . 2]" 2
73 1 21 ILE H 2 138 CYS SG 22.000 16.000 62.000 30.059 27.512 31.562 . 0 0 "[ . 1 . 2]" 2
74 1 157 PHE H 2 138 CYS SG 22.000 16.000 62.000 42.526 40.577 43.696 . 0 0 "[ . 1 . 2]" 2
75 1 188 ASP H 2 138 CYS SG 22.000 16.000 62.000 43.511 41.179 44.943 . 0 0 "[ . 1 . 2]" 2
76 1 206 LYS H 2 138 CYS SG 22.000 16.000 62.000 36.553 33.812 38.090 . 0 0 "[ . 1 . 2]" 2
77 1 198 MET H 2 138 CYS SG 22.000 16.000 62.000 31.981 29.928 33.227 . 0 0 "[ . 1 . 2]" 2
78 1 212 LYS H 2 138 CYS SG 22.000 16.000 62.000 39.733 36.855 41.526 . 0 0 "[ . 1 . 2]" 2
79 1 94 PHE H 2 138 CYS SG 22.000 16.000 62.000 34.414 33.176 35.348 . 0 0 "[ . 1 . 2]" 2
80 1 186 ALA H 2 138 CYS SG 22.000 16.000 62.000 44.537 42.383 46.212 . 0 0 "[ . 1 . 2]" 2
81 1 189 PHE H 2 138 CYS SG 22.000 16.000 62.000 41.920 39.858 43.327 . 0 0 "[ . 1 . 2]" 2
82 1 44 ASP H 2 138 CYS SG 22.000 16.000 62.000 23.058 21.947 24.871 . 0 0 "[ . 1 . 2]" 2
83 1 15 SER H 2 138 CYS SG 22.000 16.000 62.000 21.999 19.462 23.495 . 0 0 "[ . 1 . 2]" 2
84 1 95 LYS H 2 138 CYS SG 22.000 16.000 62.000 33.375 32.439 34.209 . 0 0 "[ . 1 . 2]" 2
85 1 37 ALA H 2 138 CYS SG 22.000 16.000 62.000 28.499 27.066 30.317 . 0 0 "[ . 1 . 2]" 2
86 1 85 ASP H 2 138 CYS SG 22.000 16.000 62.000 43.400 42.453 44.380 . 0 0 "[ . 1 . 2]" 2
87 1 201 PHE H 2 138 CYS SG 22.000 16.000 62.000 29.771 27.753 30.659 . 0 0 "[ . 1 . 2]" 2
88 1 98 ILE H 2 138 CYS SG 22.000 16.000 62.000 30.039 29.052 30.951 . 0 0 "[ . 1 . 2]" 2
89 1 8 CYS H 2 138 CYS SG 22.000 16.000 62.000 18.840 16.739 20.726 . 0 0 "[ . 1 . 2]" 2
90 1 13 THR H 2 138 CYS SG 22.000 16.000 62.000 19.618 17.767 20.860 . 0 0 "[ . 1 . 2]" 2
91 1 123 GLN H 2 138 CYS SG 22.000 16.000 62.000 44.370 43.124 45.166 . 0 0 "[ . 1 . 2]" 2
92 1 166 VAL H 2 138 CYS SG 22.000 16.000 62.000 49.140 47.747 50.383 . 0 0 "[ . 1 . 2]" 2
93 1 79 ALA H 2 138 CYS SG 22.000 16.000 62.000 38.148 37.262 39.385 . 0 0 "[ . 1 . 2]" 2
94 1 82 THR H 2 138 CYS SG 22.000 16.000 62.000 42.555 41.676 43.863 . 0 0 "[ . 1 . 2]" 2
95 1 207 SER H 2 138 CYS SG 22.000 16.000 62.000 39.417 36.522 40.844 . 0 0 "[ . 1 . 2]" 2
96 1 115 VAL H 2 138 CYS SG 22.000 16.000 62.000 29.910 28.454 30.693 . 0 0 "[ . 1 . 2]" 2
97 1 7 GLY H 2 138 CYS SG 22.000 16.000 62.000 20.595 18.349 22.586 . 0 0 "[ . 1 . 2]" 2
98 1 154 ALA H 2 138 CYS SG 22.000 16.000 62.000 42.074 40.091 43.085 . 0 0 "[ . 1 . 2]" 2
99 1 119 TRP H 2 138 CYS SG 22.000 16.000 62.000 40.382 39.370 40.984 . 0 0 "[ . 1 . 2]" 2
100 1 97 ASP H 2 138 CYS SG 22.000 16.000 62.000 31.620 30.858 32.308 . 0 0 "[ . 1 . 2]" 2
101 1 172 GLY H 2 138 CYS SG 22.000 16.000 62.000 50.341 48.953 51.726 . 0 0 "[ . 1 . 2]" 2
102 1 91 THR H 2 138 CYS SG 22.000 16.000 62.000 38.995 37.931 39.893 . 0 0 "[ . 1 . 2]" 2
103 1 195 ASN H 2 138 CYS SG 22.000 16.000 62.000 35.751 33.533 37.088 . 0 0 "[ . 1 . 2]" 2
104 1 83 GLY H 2 138 CYS SG 22.000 16.000 62.000 44.586 43.691 45.850 . 0 0 "[ . 1 . 2]" 2
105 1 96 ASP H 2 138 CYS SG 22.000 16.000 62.000 33.957 33.108 34.653 . 0 0 "[ . 1 . 2]" 2
106 1 175 ALA H 2 138 CYS SG 22.000 16.000 62.000 46.203 45.225 47.796 . 0 0 "[ . 1 . 2]" 2
107 1 71 LYS H 2 138 CYS SG 22.000 16.000 62.000 26.349 24.502 31.959 . 0 0 "[ . 1 . 2]" 2
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