NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
616936 |
2ndd   |
26056 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ndd
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 243
_Distance_constraint_stats_list.Viol_count 200
_Distance_constraint_stats_list.Viol_total 195.463
_Distance_constraint_stats_list.Viol_max 0.243
_Distance_constraint_stats_list.Viol_rms 0.0126
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0020
_Distance_constraint_stats_list.Viol_average_violations_only 0.0489
_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 2 CYS 0.226 0.043 11 0 "[ . 1 . 2]"
1 3 LYS 0.229 0.113 17 0 "[ . 1 . 2]"
1 5 GLU 0.469 0.080 15 0 "[ . 1 . 2]"
1 6 CYS 0.454 0.080 15 0 "[ . 1 . 2]"
1 7 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 GLY 0.331 0.080 4 0 "[ . 1 . 2]"
1 9 SER 0.257 0.053 7 0 "[ . 1 . 2]"
1 10 ARG 0.008 0.008 4 0 "[ . 1 . 2]"
1 11 ARG 1.691 0.115 5 0 "[ . 1 . 2]"
1 12 THR 1.478 0.201 17 0 "[ . 1 . 2]"
1 13 LYS 1.868 0.128 19 0 "[ . 1 . 2]"
1 14 LYS 1.279 0.128 19 0 "[ . 1 . 2]"
1 15 CYS 0.682 0.108 5 0 "[ . 1 . 2]"
1 16 MET 1.308 0.201 17 0 "[ . 1 . 2]"
1 17 GLN 1.240 0.243 12 0 "[ . 1 . 2]"
1 18 LYS 0.736 0.243 12 0 "[ . 1 . 2]"
1 19 CYS 1.387 0.129 11 0 "[ . 1 . 2]"
1 20 ASN 1.861 0.129 11 0 "[ . 1 . 2]"
1 21 ARG 0.902 0.098 16 0 "[ . 1 . 2]"
1 22 GLU 0.864 0.146 9 0 "[ . 1 . 2]"
1 23 HIS 0.784 0.077 1 0 "[ . 1 . 2]"
1 24 GLY 0.155 0.057 13 0 "[ . 1 . 2]"
1 25 HIS 0.235 0.077 1 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 2 CYS H 1 2 CYS QB 3.530 . 3.530 2.853 2.545 3.304 . 0 0 "[ . 1 . 2]" 1
2 1 2 CYS H 1 3 LYS H 3.320 . 3.320 1.856 1.508 3.358 0.038 17 0 "[ . 1 . 2]" 1
3 1 2 CYS H 1 3 LYS QB 5.340 . 5.340 3.769 3.358 4.456 . 0 0 "[ . 1 . 2]" 1
4 1 2 CYS H 1 5 GLU H 4.580 . 4.580 3.864 3.022 4.597 0.017 19 0 "[ . 1 . 2]" 1
5 1 2 CYS H 1 5 GLU HB2 5.500 . 5.500 3.480 2.387 5.396 . 0 0 "[ . 1 . 2]" 1
6 1 2 CYS H 1 5 GLU HB3 5.500 . 5.500 4.741 2.983 5.509 0.009 10 0 "[ . 1 . 2]" 1
7 1 2 CYS H 1 5 GLU HG2 5.500 . 5.500 4.828 3.034 5.509 0.009 7 0 "[ . 1 . 2]" 1
8 1 2 CYS H 1 5 GLU HG3 5.500 . 5.500 4.513 3.042 5.527 0.027 17 0 "[ . 1 . 2]" 1
9 1 2 CYS HA 1 3 LYS HA 5.500 . 5.500 4.774 4.598 5.178 . 0 0 "[ . 1 . 2]" 1
10 1 2 CYS HA 1 5 GLU H 4.830 . 4.830 3.887 2.701 4.740 . 0 0 "[ . 1 . 2]" 1
11 1 2 CYS HA 1 5 GLU HB2 4.440 . 4.440 3.018 2.356 4.473 0.033 20 0 "[ . 1 . 2]" 1
12 1 2 CYS HA 1 5 GLU QB 3.770 . 3.770 2.765 2.341 3.535 . 0 0 "[ . 1 . 2]" 1
13 1 2 CYS HA 1 5 GLU HB3 4.440 . 4.440 3.831 2.409 4.456 0.016 17 0 "[ . 1 . 2]" 1
14 1 2 CYS HA 1 6 CYS H 5.370 . 5.370 4.336 2.239 5.413 0.043 11 0 "[ . 1 . 2]" 1
15 1 2 CYS QB 1 3 LYS H 4.080 . 4.080 3.059 1.781 3.802 . 0 0 "[ . 1 . 2]" 1
16 1 3 LYS H 1 3 LYS HB2 3.830 . 3.830 2.664 2.165 3.587 . 0 0 "[ . 1 . 2]" 1
17 1 3 LYS H 1 3 LYS QB 3.140 . 3.140 2.481 2.145 3.177 0.037 17 0 "[ . 1 . 2]" 1
18 1 3 LYS H 1 3 LYS HB3 3.830 . 3.830 3.344 2.450 3.943 0.113 17 0 "[ . 1 . 2]" 1
19 1 3 LYS H 1 3 LYS HD2 5.500 . 5.500 4.031 1.791 5.541 0.041 6 0 "[ . 1 . 2]" 1
20 1 3 LYS H 1 3 LYS HD3 5.500 . 5.500 4.280 1.814 5.258 . 0 0 "[ . 1 . 2]" 1
21 1 3 LYS H 1 3 LYS HG2 5.200 . 5.200 3.448 2.173 4.634 . 0 0 "[ . 1 . 2]" 1
22 1 3 LYS H 1 3 LYS QG 4.460 . 4.460 2.606 1.793 4.006 . 0 0 "[ . 1 . 2]" 1
23 1 3 LYS H 1 3 LYS HG3 5.200 . 5.200 2.921 1.822 4.482 . 0 0 "[ . 1 . 2]" 1
24 1 3 LYS HA 1 3 LYS HD2 5.500 . 5.500 4.308 2.833 5.006 . 0 0 "[ . 1 . 2]" 1
25 1 3 LYS HA 1 3 LYS QD 4.750 . 4.750 3.752 2.419 4.144 . 0 0 "[ . 1 . 2]" 1
26 1 3 LYS HA 1 3 LYS HD3 5.500 . 5.500 4.297 2.445 5.114 . 0 0 "[ . 1 . 2]" 1
27 1 3 LYS HA 1 5 GLU H 4.810 . 4.810 3.994 3.407 4.698 . 0 0 "[ . 1 . 2]" 1
28 1 3 LYS QB 1 3 LYS QD 3.320 . 3.320 2.157 2.101 2.317 . 0 0 "[ . 1 . 2]" 1
29 1 5 GLU H 1 5 GLU QG 4.540 . 4.540 2.924 1.805 4.097 . 0 0 "[ . 1 . 2]" 1
30 1 5 GLU QB 1 6 CYS H 4.480 . 4.480 2.967 1.705 3.854 . 0 0 "[ . 1 . 2]" 1
31 1 5 GLU QB 1 6 CYS QB 4.100 . 4.100 3.802 3.321 4.163 0.063 11 0 "[ . 1 . 2]" 1
32 1 5 GLU HB2 1 6 CYS HA 5.500 . 5.500 4.953 3.961 5.580 0.080 15 0 "[ . 1 . 2]" 1
33 1 5 GLU HB3 1 6 CYS HA 5.500 . 5.500 4.510 3.860 5.446 . 0 0 "[ . 1 . 2]" 1
34 1 5 GLU QG 1 6 CYS H 5.340 . 5.340 4.207 2.847 4.915 . 0 0 "[ . 1 . 2]" 1
35 1 6 CYS H 1 6 CYS HB2 3.930 . 3.930 3.161 2.283 3.882 . 0 0 "[ . 1 . 2]" 1
36 1 6 CYS H 1 6 CYS HB3 3.930 . 3.930 3.005 2.189 3.987 0.057 13 0 "[ . 1 . 2]" 1
37 1 6 CYS H 1 7 SER H 3.270 . 3.270 2.211 1.657 2.830 . 0 0 "[ . 1 . 2]" 1
38 1 6 CYS H 1 7 SER QB 5.340 . 5.340 4.105 3.406 5.283 . 0 0 "[ . 1 . 2]" 1
39 1 7 SER H 1 7 SER QB 3.610 . 3.610 2.336 2.048 2.910 . 0 0 "[ . 1 . 2]" 1
40 1 7 SER H 1 8 GLY H 4.750 . 4.750 4.562 4.327 4.656 . 0 0 "[ . 1 . 2]" 1
41 1 7 SER HA 1 8 GLY H 3.340 . 3.340 2.235 2.150 2.504 . 0 0 "[ . 1 . 2]" 1
42 1 7 SER QB 1 8 GLY H 3.950 . 3.950 3.261 2.216 3.877 . 0 0 "[ . 1 . 2]" 1
43 1 8 GLY H 1 9 SER H 3.660 . 3.660 3.327 2.102 3.713 0.053 7 0 "[ . 1 . 2]" 1
44 1 8 GLY H 1 9 SER HA 5.500 . 5.500 4.951 4.438 5.395 . 0 0 "[ . 1 . 2]" 1
45 1 8 GLY H 1 11 ARG H 4.100 . 4.100 3.414 2.925 3.911 . 0 0 "[ . 1 . 2]" 1
46 1 8 GLY H 1 11 ARG HA 5.500 . 5.500 5.148 4.832 5.383 . 0 0 "[ . 1 . 2]" 1
47 1 8 GLY H 1 11 ARG HB2 5.430 . 5.430 5.222 4.804 5.510 0.080 4 0 "[ . 1 . 2]" 1
48 1 8 GLY H 1 11 ARG HB3 4.140 . 4.140 3.872 3.288 4.151 0.011 11 0 "[ . 1 . 2]" 1
49 1 8 GLY H 1 11 ARG QG 5.340 . 5.340 5.109 4.701 5.367 0.027 8 0 "[ . 1 . 2]" 1
50 1 8 GLY H 1 12 THR HG1 5.500 . 5.500 3.297 2.326 4.196 . 0 0 "[ . 1 . 2]" 1
51 1 8 GLY QA 1 11 ARG H 5.340 . 5.340 3.929 3.489 4.371 . 0 0 "[ . 1 . 2]" 1
52 1 9 SER H 1 11 ARG H 3.820 . 3.820 2.893 2.294 3.541 . 0 0 "[ . 1 . 2]" 1
53 1 9 SER H 1 11 ARG HB2 5.270 . 5.270 4.559 3.830 5.012 . 0 0 "[ . 1 . 2]" 1
54 1 9 SER H 1 11 ARG HB3 4.340 . 4.340 3.978 3.289 4.386 0.046 19 0 "[ . 1 . 2]" 1
55 1 9 SER QB 1 10 ARG H 4.380 . 4.380 3.221 2.219 4.035 . 0 0 "[ . 1 . 2]" 1
56 1 9 SER HB2 1 10 ARG H 5.080 . 5.080 3.678 2.359 4.660 . 0 0 "[ . 1 . 2]" 1
57 1 9 SER HB2 1 11 ARG H 5.500 . 5.500 4.886 3.801 5.513 0.013 3 0 "[ . 1 . 2]" 1
58 1 9 SER HB3 1 10 ARG H 5.080 . 5.080 3.813 2.236 4.466 . 0 0 "[ . 1 . 2]" 1
59 1 9 SER HB3 1 11 ARG H 5.500 . 5.500 4.972 4.018 5.529 0.029 1 0 "[ . 1 . 2]" 1
60 1 10 ARG H 1 10 ARG HB2 4.100 . 4.100 3.435 2.484 4.039 . 0 0 "[ . 1 . 2]" 1
61 1 10 ARG H 1 10 ARG QB 3.390 . 3.390 3.054 2.447 3.398 0.008 4 0 "[ . 1 . 2]" 1
62 1 10 ARG H 1 10 ARG HB3 4.100 . 4.100 3.669 2.851 4.044 . 0 0 "[ . 1 . 2]" 1
63 1 10 ARG H 1 10 ARG QG 3.370 . 3.370 2.514 1.945 3.127 . 0 0 "[ . 1 . 2]" 1
64 1 10 ARG H 1 11 ARG H 3.360 . 3.360 2.211 1.453 2.780 . 0 0 "[ . 1 . 2]" 1
65 1 10 ARG HA 1 10 ARG QG 3.670 . 3.670 2.813 2.162 3.318 . 0 0 "[ . 1 . 2]" 1
66 1 11 ARG H 1 11 ARG HB2 3.690 . 3.690 2.939 2.653 3.359 . 0 0 "[ . 1 . 2]" 1
67 1 11 ARG H 1 11 ARG HB3 3.690 . 3.690 2.854 2.471 3.140 . 0 0 "[ . 1 . 2]" 1
68 1 11 ARG HA 1 11 ARG QG 3.320 . 3.320 2.352 2.180 2.776 . 0 0 "[ . 1 . 2]" 1
69 1 11 ARG HA 1 12 THR H 3.120 . 3.120 2.259 2.152 2.429 . 0 0 "[ . 1 . 2]" 1
70 1 11 ARG HA 1 12 THR HG1 5.500 . 5.500 4.014 3.265 4.715 . 0 0 "[ . 1 . 2]" 1
71 1 11 ARG HA 1 13 LYS H 4.540 . 4.540 3.698 3.460 3.829 . 0 0 "[ . 1 . 2]" 1
72 1 11 ARG HB2 1 13 LYS H 5.500 . 5.500 5.543 5.414 5.609 0.109 9 0 "[ . 1 . 2]" 1
73 1 11 ARG QD 1 12 THR H 3.920 . 3.920 3.526 2.211 3.963 0.043 18 0 "[ . 1 . 2]" 1
74 1 11 ARG HD2 1 12 THR H 4.550 . 4.550 3.961 2.234 4.665 0.115 5 0 "[ . 1 . 2]" 1
75 1 11 ARG HD3 1 12 THR H 4.550 . 4.550 4.070 3.514 4.545 . 0 0 "[ . 1 . 2]" 1
76 1 11 ARG QG 1 12 THR H 3.590 . 3.590 2.066 1.762 2.458 . 0 0 "[ . 1 . 2]" 1
77 1 11 ARG QG 1 12 THR HB 5.340 . 5.340 4.773 4.583 5.072 . 0 0 "[ . 1 . 2]" 1
78 1 11 ARG QG 1 13 LYS H 4.240 . 4.240 2.942 2.634 3.506 . 0 0 "[ . 1 . 2]" 1
79 1 11 ARG QG 1 13 LYS HB2 4.720 . 4.720 3.786 3.274 4.742 0.022 2 0 "[ . 1 . 2]" 1
80 1 11 ARG QG 1 14 LYS H 4.550 . 4.550 2.911 2.371 3.396 . 0 0 "[ . 1 . 2]" 1
81 1 11 ARG QG 1 14 LYS QB 4.750 . 4.750 2.784 2.153 3.714 . 0 0 "[ . 1 . 2]" 1
82 1 12 THR H 1 12 THR HB 3.450 . 3.450 2.937 2.697 3.146 . 0 0 "[ . 1 . 2]" 1
83 1 12 THR H 1 12 THR HG1 3.850 . 3.850 3.369 2.879 3.861 0.011 7 0 "[ . 1 . 2]" 1
84 1 12 THR H 1 13 LYS H 3.520 . 3.520 1.651 1.508 1.743 . 0 0 "[ . 1 . 2]" 1
85 1 12 THR H 1 13 LYS HA 5.500 . 5.500 4.370 4.266 4.452 . 0 0 "[ . 1 . 2]" 1
86 1 12 THR H 1 13 LYS HB2 4.150 . 4.150 3.707 3.517 3.953 . 0 0 "[ . 1 . 2]" 1
87 1 12 THR H 1 13 LYS HG2 5.500 . 5.500 4.993 3.871 5.517 0.017 4 0 "[ . 1 . 2]" 1
88 1 12 THR H 1 13 LYS HG3 5.500 . 5.500 3.818 2.942 5.494 . 0 0 "[ . 1 . 2]" 1
89 1 12 THR H 1 16 MET QB 5.340 . 5.340 5.109 4.830 5.259 . 0 0 "[ . 1 . 2]" 1
90 1 12 THR HA 1 12 THR HG1 3.530 . 3.530 2.446 2.062 3.073 . 0 0 "[ . 1 . 2]" 1
91 1 12 THR HA 1 14 LYS H 4.160 . 4.160 3.362 3.153 3.740 . 0 0 "[ . 1 . 2]" 1
92 1 12 THR HA 1 16 MET QB 4.010 . 4.010 4.044 3.883 4.211 0.201 17 0 "[ . 1 . 2]" 1
93 1 12 THR HB 1 13 LYS H 3.810 . 3.810 2.955 2.798 3.286 . 0 0 "[ . 1 . 2]" 1
94 1 12 THR HB 1 13 LYS HG2 5.500 . 5.500 4.865 3.334 5.527 0.027 9 0 "[ . 1 . 2]" 1
95 1 12 THR HB 1 13 LYS HG3 5.500 . 5.500 3.904 3.289 5.239 . 0 0 "[ . 1 . 2]" 1
96 1 12 THR HG1 1 13 LYS H 5.210 . 5.210 4.373 3.869 4.720 . 0 0 "[ . 1 . 2]" 1
97 1 12 THR HG1 1 14 LYS H 5.500 . 5.500 5.387 5.222 5.534 0.034 17 0 "[ . 1 . 2]" 1
98 1 12 THR MG 1 13 LYS H 5.500 . 5.500 3.691 3.509 3.955 . 0 0 "[ . 1 . 2]" 1
99 1 12 THR MG 1 13 LYS HA 5.500 . 5.500 3.684 3.440 4.049 . 0 0 "[ . 1 . 2]" 1
100 1 12 THR MG 1 14 LYS H 5.500 . 5.500 4.264 3.967 4.632 . 0 0 "[ . 1 . 2]" 1
101 1 12 THR MG 1 15 CYS H 5.320 . 5.320 4.175 3.619 4.538 . 0 0 "[ . 1 . 2]" 1
102 1 12 THR MG 1 16 MET H 5.090 . 5.090 3.285 2.410 3.679 . 0 0 "[ . 1 . 2]" 1
103 1 12 THR MG 1 17 GLN H 5.500 . 5.500 4.853 4.638 5.152 . 0 0 "[ . 1 . 2]" 1
104 1 13 LYS H 1 13 LYS HB2 3.450 . 3.450 2.457 2.239 2.703 . 0 0 "[ . 1 . 2]" 1
105 1 13 LYS H 1 13 LYS HD2 5.500 . 5.500 3.649 1.859 4.887 . 0 0 "[ . 1 . 2]" 1
106 1 13 LYS H 1 13 LYS QD 4.760 . 4.760 3.302 1.769 4.359 . 0 0 "[ . 1 . 2]" 1
107 1 13 LYS H 1 13 LYS HD3 5.500 . 5.500 4.090 1.813 4.936 . 0 0 "[ . 1 . 2]" 1
108 1 13 LYS H 1 13 LYS QG 4.720 . 4.720 2.388 1.796 3.493 . 0 0 "[ . 1 . 2]" 1
109 1 13 LYS H 1 14 LYS H 3.440 . 3.440 2.688 2.461 2.874 . 0 0 "[ . 1 . 2]" 1
110 1 13 LYS H 1 16 MET QB 5.340 . 5.340 4.154 3.674 4.439 . 0 0 "[ . 1 . 2]" 1
111 1 13 LYS HA 1 13 LYS HD2 5.270 . 5.270 4.174 2.406 4.825 . 0 0 "[ . 1 . 2]" 1
112 1 13 LYS HA 1 13 LYS QD 4.540 . 4.540 3.732 2.352 4.141 . 0 0 "[ . 1 . 2]" 1
113 1 13 LYS HA 1 13 LYS HD3 5.270 . 5.270 4.340 3.313 4.653 . 0 0 "[ . 1 . 2]" 1
114 1 13 LYS HA 1 15 CYS H 5.400 . 5.400 4.395 3.585 5.408 0.008 15 0 "[ . 1 . 2]" 1
115 1 13 LYS HA 1 16 MET QB 3.620 . 3.620 2.333 2.119 2.589 . 0 0 "[ . 1 . 2]" 1
116 1 13 LYS HA 1 16 MET QG 4.490 . 4.490 4.166 3.652 4.528 0.038 4 0 "[ . 1 . 2]" 1
117 1 13 LYS HA 1 17 GLN H 3.500 . 3.500 3.002 2.581 3.515 0.015 15 0 "[ . 1 . 2]" 1
118 1 13 LYS HA 1 17 GLN QB 5.340 . 5.340 3.712 2.816 4.428 . 0 0 "[ . 1 . 2]" 1
119 1 13 LYS HB2 1 14 LYS H 3.550 . 3.550 3.410 2.947 3.678 0.128 19 0 "[ . 1 . 2]" 1
120 1 13 LYS HB3 1 17 GLN QE 5.340 . 5.340 4.471 2.884 5.347 0.007 15 0 "[ . 1 . 2]" 1
121 1 13 LYS QG 1 17 GLN QE 4.950 . 4.950 4.254 2.394 4.946 . 0 0 "[ . 1 . 2]" 1
122 1 14 LYS H 1 14 LYS HB2 3.790 . 3.790 2.851 2.240 3.601 . 0 0 "[ . 1 . 2]" 1
123 1 14 LYS H 1 14 LYS QB 3.320 . 3.320 2.317 2.170 2.652 . 0 0 "[ . 1 . 2]" 1
124 1 14 LYS H 1 14 LYS HB3 3.790 . 3.790 2.603 2.358 2.902 . 0 0 "[ . 1 . 2]" 1
125 1 14 LYS H 1 14 LYS HD2 5.500 . 5.500 4.613 3.511 5.500 . 0 0 "[ . 1 . 2]" 1
126 1 14 LYS H 1 14 LYS HD3 5.500 . 5.500 4.431 3.250 5.426 . 0 0 "[ . 1 . 2]" 1
127 1 14 LYS H 1 14 LYS HG2 5.190 . 5.190 3.709 1.766 4.695 . 0 0 "[ . 1 . 2]" 1
128 1 14 LYS H 1 14 LYS QG 4.450 . 4.450 3.337 1.752 4.054 . 0 0 "[ . 1 . 2]" 1
129 1 14 LYS H 1 14 LYS HG3 5.190 . 5.190 4.102 2.940 4.481 . 0 0 "[ . 1 . 2]" 1
130 1 14 LYS H 1 15 CYS H 3.000 . 3.000 2.688 2.438 2.958 . 0 0 "[ . 1 . 2]" 1
131 1 14 LYS HA 1 14 LYS HD2 5.500 . 5.500 4.003 2.351 4.847 . 0 0 "[ . 1 . 2]" 1
132 1 14 LYS HA 1 14 LYS QD 4.700 . 4.700 3.672 2.204 4.489 . 0 0 "[ . 1 . 2]" 1
133 1 14 LYS HA 1 14 LYS HD3 5.500 . 5.500 4.413 2.339 5.504 0.004 9 0 "[ . 1 . 2]" 1
134 1 14 LYS HA 1 14 LYS HG2 4.150 . 4.150 3.373 2.672 3.654 . 0 0 "[ . 1 . 2]" 1
135 1 14 LYS HA 1 14 LYS QG 3.560 . 3.560 2.667 2.267 3.299 . 0 0 "[ . 1 . 2]" 1
136 1 14 LYS HA 1 14 LYS HG3 4.150 . 4.150 2.883 2.328 3.845 . 0 0 "[ . 1 . 2]" 1
137 1 14 LYS QB 1 15 CYS H 3.400 . 3.400 2.629 1.894 3.508 0.108 5 0 "[ . 1 . 2]" 1
138 1 14 LYS HD2 1 15 CYS H 5.500 . 5.500 5.078 4.282 5.571 0.071 18 0 "[ . 1 . 2]" 1
139 1 14 LYS HD3 1 15 CYS H 5.500 . 5.500 4.717 3.993 5.541 0.041 4 0 "[ . 1 . 2]" 1
140 1 14 LYS QG 1 15 CYS H 4.840 . 4.840 2.942 1.772 4.026 . 0 0 "[ . 1 . 2]" 1
141 1 14 LYS HG2 1 15 CYS H 5.500 . 5.500 3.177 1.808 4.423 . 0 0 "[ . 1 . 2]" 1
142 1 14 LYS HG2 1 15 CYS HA 5.500 . 5.500 4.401 3.482 5.378 . 0 0 "[ . 1 . 2]" 1
143 1 14 LYS HG3 1 15 CYS H 5.500 . 5.500 3.702 2.037 5.050 . 0 0 "[ . 1 . 2]" 1
144 1 14 LYS HG3 1 15 CYS HA 5.500 . 5.500 4.502 3.593 5.595 0.095 2 0 "[ . 1 . 2]" 1
145 1 15 CYS H 1 15 CYS HB2 3.820 . 3.820 3.172 2.069 3.819 . 0 0 "[ . 1 . 2]" 1
146 1 15 CYS H 1 15 CYS QB 3.230 . 3.230 2.656 2.047 3.175 . 0 0 "[ . 1 . 2]" 1
147 1 15 CYS H 1 15 CYS HB3 3.820 . 3.820 3.153 2.071 3.806 . 0 0 "[ . 1 . 2]" 1
148 1 15 CYS H 1 16 MET H 3.010 . 3.010 2.119 1.701 2.670 . 0 0 "[ . 1 . 2]" 1
149 1 15 CYS QB 1 16 MET H 3.460 . 3.460 3.075 2.526 3.498 0.038 12 0 "[ . 1 . 2]" 1
150 1 16 MET H 1 16 MET HB2 4.110 . 4.110 2.388 2.114 2.726 . 0 0 "[ . 1 . 2]" 1
151 1 16 MET H 1 16 MET QB 3.380 . 3.380 2.205 2.081 2.261 . 0 0 "[ . 1 . 2]" 1
152 1 16 MET H 1 16 MET HB3 4.110 . 4.110 2.715 2.379 3.122 . 0 0 "[ . 1 . 2]" 1
153 1 16 MET H 1 16 MET HG2 4.710 . 4.710 4.486 4.357 4.661 . 0 0 "[ . 1 . 2]" 1
154 1 16 MET H 1 16 MET QG 4.150 . 4.150 3.911 3.611 4.041 . 0 0 "[ . 1 . 2]" 1
155 1 16 MET H 1 16 MET HG3 4.710 . 4.710 4.318 3.855 4.643 . 0 0 "[ . 1 . 2]" 1
156 1 16 MET H 1 17 GLN H 3.040 . 3.040 2.788 2.530 3.022 . 0 0 "[ . 1 . 2]" 1
157 1 16 MET HA 1 16 MET QG 3.500 . 3.500 2.346 2.159 3.204 . 0 0 "[ . 1 . 2]" 1
158 1 16 MET HA 1 19 CYS QB 3.400 . 3.400 2.658 2.313 3.075 . 0 0 "[ . 1 . 2]" 1
159 1 16 MET QB 1 19 CYS QB 4.760 . 4.760 4.493 4.183 4.767 0.007 17 0 "[ . 1 . 2]" 1
160 1 16 MET QG 1 19 CYS QB 5.080 . 5.080 3.722 3.192 5.048 . 0 0 "[ . 1 . 2]" 1
161 1 17 GLN H 1 17 GLN HB2 3.580 . 3.580 2.258 2.072 2.477 . 0 0 "[ . 1 . 2]" 1
162 1 17 GLN H 1 17 GLN QB 3.100 . 3.100 2.188 2.047 2.391 . 0 0 "[ . 1 . 2]" 1
163 1 17 GLN H 1 17 GLN HB3 3.580 . 3.580 3.100 2.650 3.581 0.001 18 0 "[ . 1 . 2]" 1
164 1 17 GLN H 1 17 GLN QG 4.370 . 4.370 3.574 2.228 4.047 . 0 0 "[ . 1 . 2]" 1
165 1 17 GLN H 1 18 LYS H 3.410 . 3.410 2.799 2.415 3.103 . 0 0 "[ . 1 . 2]" 1
166 1 17 GLN H 1 18 LYS HD2 5.500 . 5.500 4.951 3.691 5.743 0.243 12 0 "[ . 1 . 2]" 1
167 1 17 GLN H 1 18 LYS HD3 5.500 . 5.500 4.593 3.882 5.504 0.004 20 0 "[ . 1 . 2]" 1
168 1 17 GLN HA 1 17 GLN QE 5.340 . 5.340 2.064 1.799 2.568 . 0 0 "[ . 1 . 2]" 1
169 1 17 GLN HA 1 17 GLN HG2 3.970 . 3.970 3.244 2.337 3.665 . 0 0 "[ . 1 . 2]" 1
170 1 17 GLN HA 1 17 GLN QG 3.480 . 3.480 2.433 2.305 2.597 . 0 0 "[ . 1 . 2]" 1
171 1 17 GLN HA 1 17 GLN HG3 3.970 . 3.970 2.823 2.347 3.693 . 0 0 "[ . 1 . 2]" 1
172 1 17 GLN HA 1 20 ASN H 5.200 . 5.200 3.378 3.230 3.543 . 0 0 "[ . 1 . 2]" 1
173 1 17 GLN HA 1 20 ASN HA 5.290 . 5.290 5.248 5.104 5.338 0.048 19 0 "[ . 1 . 2]" 1
174 1 17 GLN HA 1 20 ASN HB2 4.110 . 4.110 2.926 2.327 3.440 . 0 0 "[ . 1 . 2]" 1
175 1 17 GLN HA 1 20 ASN QB 3.490 . 3.490 2.528 2.308 2.706 . 0 0 "[ . 1 . 2]" 1
176 1 17 GLN HA 1 20 ASN HB3 4.110 . 4.110 3.057 2.373 4.113 0.003 18 0 "[ . 1 . 2]" 1
177 1 17 GLN QB 1 20 ASN H 5.340 . 5.340 4.765 4.538 5.087 . 0 0 "[ . 1 . 2]" 1
178 1 17 GLN HB2 1 18 LYS H 5.500 . 5.500 3.198 2.415 3.897 . 0 0 "[ . 1 . 2]" 1
179 1 17 GLN HB3 1 18 LYS H 5.500 . 5.500 2.686 2.130 3.449 . 0 0 "[ . 1 . 2]" 1
180 1 17 GLN QE 1 20 ASN QB 3.800 . 3.800 3.175 2.549 3.744 . 0 0 "[ . 1 . 2]" 1
181 1 17 GLN HE21 1 20 ASN HB2 5.050 . 5.050 3.882 3.073 4.567 . 0 0 "[ . 1 . 2]" 1
182 1 17 GLN HE21 1 20 ASN HB3 5.050 . 5.050 3.770 2.653 4.814 . 0 0 "[ . 1 . 2]" 1
183 1 17 GLN HE22 1 20 ASN HB2 5.050 . 5.050 4.758 4.196 5.064 0.014 19 0 "[ . 1 . 2]" 1
184 1 17 GLN HE22 1 20 ASN HB3 5.050 . 5.050 4.546 3.502 5.102 0.052 3 0 "[ . 1 . 2]" 1
185 1 17 GLN QG 1 20 ASN H 5.340 . 5.340 5.044 4.655 5.399 0.059 19 0 "[ . 1 . 2]" 1
186 1 18 LYS H 1 18 LYS HD2 4.880 . 4.880 2.743 1.872 3.674 . 0 0 "[ . 1 . 2]" 1
187 1 18 LYS H 1 18 LYS QD 4.120 . 4.120 2.162 1.728 2.737 . 0 0 "[ . 1 . 2]" 1
188 1 18 LYS H 1 18 LYS HD3 4.880 . 4.880 2.575 1.782 3.431 . 0 0 "[ . 1 . 2]" 1
189 1 18 LYS H 1 18 LYS HG2 4.940 . 4.940 3.389 1.690 4.287 . 0 0 "[ . 1 . 2]" 1
190 1 18 LYS H 1 18 LYS QG 4.270 . 4.270 2.832 1.683 3.771 . 0 0 "[ . 1 . 2]" 1
191 1 18 LYS H 1 18 LYS HG3 4.940 . 4.940 3.436 2.334 4.182 . 0 0 "[ . 1 . 2]" 1
192 1 18 LYS H 1 19 CYS H 3.570 . 3.570 2.674 2.414 2.771 . 0 0 "[ . 1 . 2]" 1
193 1 18 LYS HA 1 21 ARG HB2 4.170 . 4.170 3.207 2.785 3.794 . 0 0 "[ . 1 . 2]" 1
194 1 18 LYS HA 1 21 ARG HB3 5.410 . 5.410 4.281 3.448 5.374 . 0 0 "[ . 1 . 2]" 1
195 1 19 CYS H 1 19 CYS HB2 3.610 . 3.610 2.361 2.076 2.785 . 0 0 "[ . 1 . 2]" 1
196 1 19 CYS H 1 19 CYS QB 3.140 . 3.140 2.228 2.055 2.406 . 0 0 "[ . 1 . 2]" 1
197 1 19 CYS H 1 19 CYS HB3 3.610 . 3.610 3.064 2.342 3.596 . 0 0 "[ . 1 . 2]" 1
198 1 19 CYS H 1 20 ASN H 2.400 . 2.400 2.451 2.198 2.529 0.129 11 0 "[ . 1 . 2]" 1
199 1 19 CYS H 1 20 ASN QB 5.320 . 5.320 4.210 3.915 4.494 . 0 0 "[ . 1 . 2]" 1
200 1 19 CYS HA 1 20 ASN QB 5.340 . 5.340 5.204 5.119 5.392 0.052 3 0 "[ . 1 . 2]" 1
201 1 19 CYS HA 1 22 GLU H 5.230 . 5.230 3.502 3.263 4.100 . 0 0 "[ . 1 . 2]" 1
202 1 19 CYS HA 1 22 GLU HB2 5.500 . 5.500 2.698 2.373 3.422 . 0 0 "[ . 1 . 2]" 1
203 1 19 CYS QB 1 20 ASN H 3.550 . 3.550 2.805 2.407 3.117 . 0 0 "[ . 1 . 2]" 1
204 1 19 CYS HB2 1 20 ASN H 4.250 . 4.250 3.447 2.689 4.219 . 0 0 "[ . 1 . 2]" 1
205 1 19 CYS HB3 1 20 ASN H 4.250 . 4.250 3.182 2.440 4.033 . 0 0 "[ . 1 . 2]" 1
206 1 20 ASN H 1 20 ASN HB2 3.620 . 3.620 2.387 2.094 2.765 . 0 0 "[ . 1 . 2]" 1
207 1 20 ASN H 1 20 ASN QB 3.140 . 3.140 2.216 2.065 2.370 . 0 0 "[ . 1 . 2]" 1
208 1 20 ASN H 1 20 ASN HB3 3.620 . 3.620 2.863 2.423 3.593 . 0 0 "[ . 1 . 2]" 1
209 1 20 ASN H 1 21 ARG H 5.120 . 5.120 2.576 2.259 2.804 . 0 0 "[ . 1 . 2]" 1
210 1 20 ASN H 1 22 GLU HB2 5.500 . 5.500 5.085 4.749 5.485 . 0 0 "[ . 1 . 2]" 1
211 1 20 ASN HA 1 22 GLU H 5.500 . 5.500 4.607 3.594 5.216 . 0 0 "[ . 1 . 2]" 1
212 1 20 ASN HA 1 23 HIS H 5.500 . 5.500 3.814 3.216 4.172 . 0 0 "[ . 1 . 2]" 1
213 1 20 ASN HA 1 23 HIS QB 5.340 . 5.340 3.080 2.471 3.896 . 0 0 "[ . 1 . 2]" 1
214 1 20 ASN QB 1 21 ARG H 4.100 . 4.100 2.674 2.494 2.882 . 0 0 "[ . 1 . 2]" 1
215 1 20 ASN QB 1 23 HIS H 5.340 . 5.340 5.099 4.771 5.320 . 0 0 "[ . 1 . 2]" 1
216 1 20 ASN HB2 1 21 ARG H 4.970 . 4.970 3.604 2.607 4.042 . 0 0 "[ . 1 . 2]" 1
217 1 20 ASN HB3 1 21 ARG H 4.970 . 4.970 2.861 2.552 3.729 . 0 0 "[ . 1 . 2]" 1
218 1 21 ARG H 1 21 ARG HB2 3.030 . 3.030 2.186 2.065 2.400 . 0 0 "[ . 1 . 2]" 1
219 1 21 ARG H 1 21 ARG HD2 5.500 . 5.500 4.727 2.654 5.598 0.098 16 0 "[ . 1 . 2]" 1
220 1 21 ARG H 1 21 ARG HD3 5.500 . 5.500 4.543 2.709 5.567 0.067 19 0 "[ . 1 . 2]" 1
221 1 21 ARG H 1 21 ARG HG2 5.130 . 5.130 3.910 2.529 4.673 . 0 0 "[ . 1 . 2]" 1
222 1 21 ARG H 1 21 ARG QG 4.440 . 4.440 3.365 2.431 4.031 . 0 0 "[ . 1 . 2]" 1
223 1 21 ARG H 1 21 ARG HG3 5.130 . 5.130 3.866 3.078 4.425 . 0 0 "[ . 1 . 2]" 1
224 1 21 ARG H 1 22 GLU H 2.920 . 2.920 2.552 2.333 2.916 . 0 0 "[ . 1 . 2]" 1
225 1 21 ARG HA 1 21 ARG HB2 2.930 . 2.930 2.875 2.596 3.016 0.086 2 0 "[ . 1 . 2]" 1
226 1 21 ARG HB2 1 22 GLU H 3.640 . 3.640 3.045 2.311 3.620 . 0 0 "[ . 1 . 2]" 1
227 1 21 ARG HB2 1 22 GLU HG3 5.130 . 5.130 4.725 3.640 5.191 0.061 9 0 "[ . 1 . 2]" 1
228 1 21 ARG HB3 1 21 ARG QD 3.720 . 3.720 2.728 2.159 3.463 . 0 0 "[ . 1 . 2]" 1
229 1 21 ARG HB3 1 22 GLU HB2 5.100 . 5.100 4.919 4.539 5.158 0.058 12 0 "[ . 1 . 2]" 1
230 1 21 ARG HB3 1 22 GLU HG3 5.500 . 5.500 4.068 3.202 5.111 . 0 0 "[ . 1 . 2]" 1
231 1 22 GLU H 1 22 GLU HB2 3.440 . 3.440 2.224 2.077 2.471 . 0 0 "[ . 1 . 2]" 1
232 1 22 GLU H 1 22 GLU HG2 4.910 . 4.910 3.969 2.279 4.460 . 0 0 "[ . 1 . 2]" 1
233 1 22 GLU H 1 22 GLU HG3 4.290 . 4.290 2.984 2.338 3.766 . 0 0 "[ . 1 . 2]" 1
234 1 22 GLU H 1 23 HIS H 3.130 . 3.130 2.687 2.503 2.884 . 0 0 "[ . 1 . 2]" 1
235 1 22 GLU HA 1 22 GLU HG2 3.440 . 3.440 2.536 2.341 3.586 0.146 9 0 "[ . 1 . 2]" 1
236 1 22 GLU HA 1 23 HIS H 3.500 . 3.500 3.440 3.066 3.569 0.069 13 0 "[ . 1 . 2]" 1
237 1 22 GLU HA 1 23 HIS HA 4.890 . 4.890 4.718 4.637 4.836 . 0 0 "[ . 1 . 2]" 1
238 1 22 GLU HB2 1 23 HIS H 3.920 . 3.920 3.126 2.488 3.947 0.027 18 0 "[ . 1 . 2]" 1
239 1 23 HIS H 1 23 HIS QB 3.430 . 3.430 2.251 2.072 2.627 . 0 0 "[ . 1 . 2]" 1
240 1 23 HIS H 1 24 GLY H 2.700 . 2.700 2.578 2.327 2.757 0.057 13 0 "[ . 1 . 2]" 1
241 1 23 HIS HA 1 25 HIS HB2 5.500 . 5.500 4.916 3.667 5.577 0.077 1 0 "[ . 1 . 2]" 1
242 1 23 HIS HA 1 25 HIS HB3 5.500 . 5.500 4.701 3.657 5.491 . 0 0 "[ . 1 . 2]" 1
243 1 24 GLY H 1 25 HIS H 2.790 . 2.790 2.549 1.879 2.819 0.029 8 0 "[ . 1 . 2]" 1
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