NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
566176 |
2m1a   |
18852 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m1a
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 232
_Distance_constraint_stats_list.Viol_count 45
_Distance_constraint_stats_list.Viol_total 14.154
_Distance_constraint_stats_list.Viol_max 0.050
_Distance_constraint_stats_list.Viol_rms 0.0019
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0002
_Distance_constraint_stats_list.Viol_average_violations_only 0.0157
_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 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 THR 0.035 0.021 3 0 "[ . 1 . 2]"
1 6 ARG 0.035 0.021 3 0 "[ . 1 . 2]"
1 7 GLN 0.033 0.017 15 0 "[ . 1 . 2]"
1 8 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 ARG 0.005 0.005 7 0 "[ . 1 . 2]"
1 10 ARG 0.017 0.017 15 0 "[ . 1 . 2]"
1 11 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 ARG 0.039 0.011 15 0 "[ . 1 . 2]"
1 13 ARG 0.083 0.020 9 0 "[ . 1 . 2]"
1 14 ARG 0.004 0.004 19 0 "[ . 1 . 2]"
1 15 ARG 0.004 0.004 19 0 "[ . 1 . 2]"
1 16 TRP 0.119 0.050 13 0 "[ . 1 . 2]"
1 17 ARG 0.128 0.050 13 0 "[ . 1 . 2]"
1 18 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 ARG 0.010 0.010 4 0 "[ . 1 . 2]"
1 20 GLN 0.329 0.043 7 0 "[ . 1 . 2]"
1 21 ARG 0.068 0.022 14 0 "[ . 1 . 2]"
1 22 ALA 0.271 0.043 7 0 "[ . 1 . 2]"
1 23 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 ALA 0.021 0.021 20 0 "[ . 1 . 2]"
1 26 ARG 0.021 0.021 20 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 MET QB 1 4 ALA H . . 4.180 2.941 2.450 3.592 . 0 0 "[ . 1 . 2]" 1
2 1 3 MET HB2 1 4 ALA H . . 4.900 3.450 2.513 4.052 . 0 0 "[ . 1 . 2]" 1
3 1 3 MET HB3 1 4 ALA H . . 4.900 3.502 2.536 4.115 . 0 0 "[ . 1 . 2]" 1
4 1 3 MET QG 1 4 ALA H . . 4.820 3.529 2.032 4.501 . 0 0 "[ . 1 . 2]" 1
5 1 4 ALA H 1 4 ALA MB . . 3.220 2.229 2.223 2.241 . 0 0 "[ . 1 . 2]" 1
6 1 4 ALA H 1 5 THR H . . 4.230 2.721 2.554 2.990 . 0 0 "[ . 1 . 2]" 1
7 1 4 ALA MB 1 5 THR H . . 3.590 2.588 2.266 2.866 . 0 0 "[ . 1 . 2]" 1
8 1 5 THR H 1 5 THR HB . . 3.810 3.093 2.442 3.629 . 0 0 "[ . 1 . 2]" 1
9 1 5 THR H 1 5 THR MG . . 3.910 3.001 1.986 3.781 . 0 0 "[ . 1 . 2]" 1
10 1 5 THR H 1 6 ARG H . . 3.950 2.666 2.447 2.873 . 0 0 "[ . 1 . 2]" 1
11 1 5 THR HA 1 8 ALA MB . . 3.780 2.253 1.898 2.635 . 0 0 "[ . 1 . 2]" 1
12 1 5 THR HB 1 6 ARG H . . 3.990 3.292 2.470 4.011 0.021 3 0 "[ . 1 . 2]" 1
13 1 5 THR MG 1 6 ARG H . . 4.480 3.774 2.219 4.257 . 0 0 "[ . 1 . 2]" 1
14 1 6 ARG H 1 6 ARG HB3 . . 3.580 2.846 2.623 3.072 . 0 0 "[ . 1 . 2]" 1
15 1 6 ARG H 1 6 ARG HD2 . . 5.500 4.957 3.912 5.486 . 0 0 "[ . 1 . 2]" 1
16 1 6 ARG H 1 6 ARG HD3 . . 5.500 4.741 3.945 5.485 . 0 0 "[ . 1 . 2]" 1
17 1 6 ARG H 1 6 ARG QG . . 4.310 3.910 3.761 4.055 . 0 0 "[ . 1 . 2]" 1
18 1 6 ARG H 1 7 GLN H . . 3.790 2.935 2.706 3.045 . 0 0 "[ . 1 . 2]" 1
19 1 6 ARG HB3 1 7 GLN H . . 3.710 2.135 2.098 2.209 . 0 0 "[ . 1 . 2]" 1
20 1 6 ARG HB3 1 8 ALA H . . 4.520 4.484 4.453 4.501 . 0 0 "[ . 1 . 2]" 1
21 1 7 GLN H 1 7 GLN QB . . 3.290 2.164 2.014 2.229 . 0 0 "[ . 1 . 2]" 1
22 1 7 GLN H 1 7 GLN HG2 . . 5.320 4.540 3.949 4.620 . 0 0 "[ . 1 . 2]" 1
23 1 7 GLN H 1 7 GLN QG . . 4.580 3.991 3.227 4.058 . 0 0 "[ . 1 . 2]" 1
24 1 7 GLN H 1 7 GLN HG3 . . 5.320 4.430 3.423 4.555 . 0 0 "[ . 1 . 2]" 1
25 1 7 GLN HA 1 7 GLN HE21 . . 5.280 3.721 2.036 4.660 . 0 0 "[ . 1 . 2]" 1
26 1 7 GLN HA 1 7 GLN QE . . 4.650 3.472 2.015 4.157 . 0 0 "[ . 1 . 2]" 1
27 1 7 GLN HA 1 7 GLN HE22 . . 5.280 4.343 3.218 5.296 0.016 2 0 "[ . 1 . 2]" 1
28 1 7 GLN HA 1 7 GLN QG . . 3.740 2.571 2.047 2.851 . 0 0 "[ . 1 . 2]" 1
29 1 7 GLN HA 1 11 ASN QD . . 4.990 4.474 3.902 4.958 . 0 0 "[ . 1 . 2]" 1
30 1 7 GLN QB 1 8 ALA H . . 3.670 2.846 2.759 2.941 . 0 0 "[ . 1 . 2]" 1
31 1 7 GLN HE21 1 10 ARG HD2 . . 5.500 4.249 2.598 5.500 . 0 0 "[ . 1 . 2]" 1
32 1 7 GLN HE21 1 10 ARG HD3 . . 5.500 3.759 2.023 5.199 . 0 0 "[ . 1 . 2]" 1
33 1 7 GLN HE22 1 10 ARG HD2 . . 5.500 4.346 2.261 5.517 0.017 15 0 "[ . 1 . 2]" 1
34 1 7 GLN HE22 1 10 ARG HD3 . . 5.500 3.974 2.666 5.069 . 0 0 "[ . 1 . 2]" 1
35 1 7 GLN QG 1 8 ALA H . . 4.790 4.127 3.750 4.560 . 0 0 "[ . 1 . 2]" 1
36 1 7 GLN QG 1 11 ASN H . . 4.640 3.997 3.403 4.543 . 0 0 "[ . 1 . 2]" 1
37 1 7 GLN QG 1 11 ASN QD . . 3.890 2.523 1.990 3.587 . 0 0 "[ . 1 . 2]" 1
38 1 7 GLN HG2 1 8 ALA H . . 5.500 4.903 3.995 5.257 . 0 0 "[ . 1 . 2]" 1
39 1 7 GLN HG2 1 11 ASN HD21 . . 5.120 4.061 2.627 5.010 . 0 0 "[ . 1 . 2]" 1
40 1 7 GLN HG2 1 11 ASN HD22 . . 5.120 3.369 2.085 5.035 . 0 0 "[ . 1 . 2]" 1
41 1 7 GLN HG3 1 8 ALA H . . 5.500 4.510 4.232 5.205 . 0 0 "[ . 1 . 2]" 1
42 1 7 GLN HG3 1 11 ASN HD21 . . 5.120 3.581 2.729 5.075 . 0 0 "[ . 1 . 2]" 1
43 1 7 GLN HG3 1 11 ASN HD22 . . 5.120 3.154 2.315 4.766 . 0 0 "[ . 1 . 2]" 1
44 1 8 ALA H 1 8 ALA MB . . 3.150 2.225 2.223 2.229 . 0 0 "[ . 1 . 2]" 1
45 1 8 ALA HA 1 11 ASN H . . 4.280 3.421 2.869 4.047 . 0 0 "[ . 1 . 2]" 1
46 1 8 ALA HA 1 11 ASN HD21 . . 4.640 2.743 2.165 3.617 . 0 0 "[ . 1 . 2]" 1
47 1 8 ALA HA 1 11 ASN QD . . 4.050 2.465 1.915 2.994 . 0 0 "[ . 1 . 2]" 1
48 1 8 ALA HA 1 11 ASN HD22 . . 4.640 3.666 1.924 4.428 . 0 0 "[ . 1 . 2]" 1
49 1 8 ALA HA 1 12 ARG H . . 4.500 4.143 3.935 4.391 . 0 0 "[ . 1 . 2]" 1
50 1 9 ARG H 1 9 ARG QB . . 3.280 2.252 2.084 2.622 . 0 0 "[ . 1 . 2]" 1
51 1 9 ARG H 1 9 ARG QD . . 4.040 3.631 2.065 4.033 . 0 0 "[ . 1 . 2]" 1
52 1 9 ARG HA 1 9 ARG HD2 . . 4.410 2.975 2.064 4.274 . 0 0 "[ . 1 . 2]" 1
53 1 9 ARG HA 1 9 ARG QD . . 3.620 2.492 2.050 3.625 0.005 7 0 "[ . 1 . 2]" 1
54 1 9 ARG HA 1 9 ARG HD3 . . 4.410 3.180 2.090 4.111 . 0 0 "[ . 1 . 2]" 1
55 1 9 ARG HA 1 9 ARG QG . . 3.690 2.540 2.110 2.929 . 0 0 "[ . 1 . 2]" 1
56 1 10 ARG H 1 10 ARG QB . . 3.450 2.345 2.090 2.704 . 0 0 "[ . 1 . 2]" 1
57 1 10 ARG H 1 10 ARG QD . . 4.400 4.019 3.387 4.385 . 0 0 "[ . 1 . 2]" 1
58 1 10 ARG H 1 10 ARG HG2 . . 5.100 3.586 1.978 4.669 . 0 0 "[ . 1 . 2]" 1
59 1 10 ARG H 1 10 ARG QG . . 4.380 2.922 1.925 4.072 . 0 0 "[ . 1 . 2]" 1
60 1 10 ARG H 1 10 ARG HG3 . . 5.100 3.320 1.948 4.500 . 0 0 "[ . 1 . 2]" 1
61 1 10 ARG H 1 11 ASN H . . 3.810 2.634 2.327 3.001 . 0 0 "[ . 1 . 2]" 1
62 1 10 ARG H 1 11 ASN QD . . 5.340 4.625 3.389 5.319 . 0 0 "[ . 1 . 2]" 1
63 1 10 ARG QB 1 11 ASN H . . 4.010 2.645 2.030 3.562 . 0 0 "[ . 1 . 2]" 1
64 1 10 ARG HB2 1 11 ASN H . . 4.730 3.212 2.057 4.009 . 0 0 "[ . 1 . 2]" 1
65 1 10 ARG HB3 1 11 ASN H . . 4.730 3.229 2.046 4.131 . 0 0 "[ . 1 . 2]" 1
66 1 10 ARG HG2 1 11 ASN H . . 5.500 4.284 2.459 5.303 . 0 0 "[ . 1 . 2]" 1
67 1 10 ARG HG3 1 11 ASN H . . 5.500 4.189 2.219 5.093 . 0 0 "[ . 1 . 2]" 1
68 1 11 ASN H 1 11 ASN HB2 . . 3.760 2.535 2.177 3.619 . 0 0 "[ . 1 . 2]" 1
69 1 11 ASN H 1 11 ASN HB3 . . 3.760 3.452 2.735 3.635 . 0 0 "[ . 1 . 2]" 1
70 1 11 ASN H 1 11 ASN HD21 . . 4.990 3.134 1.929 4.269 . 0 0 "[ . 1 . 2]" 1
71 1 11 ASN H 1 11 ASN QD . . 4.350 2.980 1.922 3.868 . 0 0 "[ . 1 . 2]" 1
72 1 11 ASN H 1 11 ASN HD22 . . 4.990 3.934 3.218 4.462 . 0 0 "[ . 1 . 2]" 1
73 1 11 ASN H 1 12 ARG H . . 4.180 2.637 2.263 2.834 . 0 0 "[ . 1 . 2]" 1
74 1 11 ASN HA 1 11 ASN QD . . 4.400 3.844 2.728 4.144 . 0 0 "[ . 1 . 2]" 1
75 1 11 ASN HA 1 14 ARG H . . 4.250 3.323 2.993 3.768 . 0 0 "[ . 1 . 2]" 1
76 1 11 ASN HA 1 14 ARG QB . . 4.060 2.498 1.988 3.802 . 0 0 "[ . 1 . 2]" 1
77 1 11 ASN HA 1 14 ARG HD2 . . 5.500 4.245 2.830 5.455 . 0 0 "[ . 1 . 2]" 1
78 1 11 ASN HA 1 14 ARG HD3 . . 5.500 3.893 2.338 5.418 . 0 0 "[ . 1 . 2]" 1
79 1 11 ASN HA 1 15 ARG H . . 4.670 4.115 3.494 4.442 . 0 0 "[ . 1 . 2]" 1
80 1 11 ASN QB 1 12 ARG HA . . 4.730 3.974 3.846 4.330 . 0 0 "[ . 1 . 2]" 1
81 1 11 ASN HB2 1 12 ARG H . . 4.300 2.984 2.540 3.873 . 0 0 "[ . 1 . 2]" 1
82 1 11 ASN HB3 1 12 ARG H . . 4.300 3.732 3.287 4.179 . 0 0 "[ . 1 . 2]" 1
83 1 11 ASN QD 1 12 ARG H . . 5.340 4.520 3.781 5.195 . 0 0 "[ . 1 . 2]" 1
84 1 12 ARG H 1 12 ARG QB . . 3.530 2.210 2.070 2.572 . 0 0 "[ . 1 . 2]" 1
85 1 12 ARG H 1 12 ARG QD . . 4.060 3.730 2.156 4.063 0.003 14 0 "[ . 1 . 2]" 1
86 1 12 ARG H 1 12 ARG HG2 . . 4.740 3.958 1.911 4.637 . 0 0 "[ . 1 . 2]" 1
87 1 12 ARG H 1 12 ARG QG . . 4.100 3.368 1.903 4.054 . 0 0 "[ . 1 . 2]" 1
88 1 12 ARG H 1 12 ARG HG3 . . 4.740 3.910 2.438 4.662 . 0 0 "[ . 1 . 2]" 1
89 1 12 ARG HA 1 13 ARG HA . . 4.760 4.745 4.699 4.771 0.011 15 0 "[ . 1 . 2]" 1
90 1 13 ARG H 1 13 ARG QB . . 3.620 2.415 2.003 2.614 . 0 0 "[ . 1 . 2]" 1
91 1 13 ARG H 1 13 ARG HD2 . . 4.670 3.914 2.260 4.655 . 0 0 "[ . 1 . 2]" 1
92 1 13 ARG H 1 13 ARG QD . . 4.050 3.454 2.082 4.038 . 0 0 "[ . 1 . 2]" 1
93 1 13 ARG H 1 13 ARG HD3 . . 4.670 3.996 2.231 4.630 . 0 0 "[ . 1 . 2]" 1
94 1 13 ARG H 1 13 ARG HG2 . . 4.600 2.845 1.915 4.562 . 0 0 "[ . 1 . 2]" 1
95 1 13 ARG H 1 13 ARG QG . . 3.940 2.351 1.888 3.899 . 0 0 "[ . 1 . 2]" 1
96 1 13 ARG H 1 13 ARG HG3 . . 4.600 3.131 1.904 4.233 . 0 0 "[ . 1 . 2]" 1
97 1 13 ARG HA 1 13 ARG HD2 . . 5.500 4.009 2.111 5.520 0.020 9 0 "[ . 1 . 2]" 1
98 1 13 ARG HA 1 13 ARG QD . . 4.780 3.612 2.077 4.561 . 0 0 "[ . 1 . 2]" 1
99 1 13 ARG HA 1 13 ARG HD3 . . 5.500 4.391 2.542 5.513 0.013 17 0 "[ . 1 . 2]" 1
100 1 13 ARG HA 1 16 TRP H . . 4.000 3.542 3.259 3.919 . 0 0 "[ . 1 . 2]" 1
101 1 13 ARG HA 1 16 TRP QB . . 4.420 3.066 2.225 4.045 . 0 0 "[ . 1 . 2]" 1
102 1 13 ARG QB 1 16 TRP QB . . 5.160 4.202 3.538 4.798 . 0 0 "[ . 1 . 2]" 1
103 1 14 ARG H 1 14 ARG HD2 . . 5.500 4.643 3.944 5.402 . 0 0 "[ . 1 . 2]" 1
104 1 14 ARG H 1 14 ARG QD . . 4.810 4.090 3.283 4.468 . 0 0 "[ . 1 . 2]" 1
105 1 14 ARG H 1 14 ARG HD3 . . 5.500 4.715 3.384 5.454 . 0 0 "[ . 1 . 2]" 1
106 1 14 ARG H 1 14 ARG HG2 . . 5.360 3.900 1.969 4.634 . 0 0 "[ . 1 . 2]" 1
107 1 14 ARG H 1 14 ARG QG . . 4.640 3.322 1.958 4.059 . 0 0 "[ . 1 . 2]" 1
108 1 14 ARG H 1 14 ARG HG3 . . 5.360 3.809 2.205 4.490 . 0 0 "[ . 1 . 2]" 1
109 1 14 ARG HA 1 14 ARG QD . . 4.970 3.589 2.198 4.522 . 0 0 "[ . 1 . 2]" 1
110 1 14 ARG QB 1 15 ARG H . . 3.560 2.580 2.107 3.564 0.004 19 0 "[ . 1 . 2]" 1
111 1 14 ARG HB2 1 15 ARG H . . 4.150 3.354 2.292 4.005 . 0 0 "[ . 1 . 2]" 1
112 1 14 ARG HB3 1 15 ARG H . . 4.150 2.959 2.126 3.999 . 0 0 "[ . 1 . 2]" 1
113 1 15 ARG H 1 15 ARG HD2 . . 5.500 4.230 1.989 5.364 . 0 0 "[ . 1 . 2]" 1
114 1 15 ARG H 1 15 ARG HD3 . . 5.500 4.659 3.707 5.472 . 0 0 "[ . 1 . 2]" 1
115 1 15 ARG H 1 15 ARG HG2 . . 5.310 3.948 2.106 4.637 . 0 0 "[ . 1 . 2]" 1
116 1 15 ARG H 1 15 ARG QG . . 4.540 3.303 2.074 4.029 . 0 0 "[ . 1 . 2]" 1
117 1 15 ARG H 1 15 ARG HG3 . . 5.310 3.722 2.439 4.507 . 0 0 "[ . 1 . 2]" 1
118 1 15 ARG H 1 16 TRP H . . 4.020 2.772 2.571 2.982 . 0 0 "[ . 1 . 2]" 1
119 1 15 ARG HG2 1 16 TRP H . . 5.500 4.691 2.915 5.312 . 0 0 "[ . 1 . 2]" 1
120 1 15 ARG HG3 1 16 TRP H . . 5.500 4.608 2.426 5.149 . 0 0 "[ . 1 . 2]" 1
121 1 16 TRP H 1 16 TRP HB2 . . 3.630 2.367 2.188 2.633 . 0 0 "[ . 1 . 2]" 1
122 1 16 TRP H 1 16 TRP HB3 . . 3.630 3.042 2.469 3.601 . 0 0 "[ . 1 . 2]" 1
123 1 16 TRP H 1 16 TRP HD1 . . 5.500 4.042 2.155 5.215 . 0 0 "[ . 1 . 2]" 1
124 1 16 TRP H 1 16 TRP HE3 . . 5.500 4.900 3.794 5.474 . 0 0 "[ . 1 . 2]" 1
125 1 16 TRP H 1 19 ARG H . . 4.820 4.766 4.602 4.819 . 0 0 "[ . 1 . 2]" 1
126 1 16 TRP HA 1 19 ARG H . . 4.420 3.569 3.322 3.843 . 0 0 "[ . 1 . 2]" 1
127 1 16 TRP HA 1 19 ARG QB . . 4.080 2.607 2.075 3.009 . 0 0 "[ . 1 . 2]" 1
128 1 16 TRP HA 1 20 GLN H . . 4.790 4.331 3.847 4.671 . 0 0 "[ . 1 . 2]" 1
129 1 16 TRP QB 1 17 ARG HB2 . . 5.340 4.082 3.907 4.293 . 0 0 "[ . 1 . 2]" 1
130 1 16 TRP HB2 1 17 ARG H . . 4.140 3.465 2.491 4.127 . 0 0 "[ . 1 . 2]" 1
131 1 16 TRP HB3 1 17 ARG H . . 4.140 3.059 2.370 3.755 . 0 0 "[ . 1 . 2]" 1
132 1 16 TRP HD1 1 17 ARG H . . 5.500 5.077 4.539 5.372 . 0 0 "[ . 1 . 2]" 1
133 1 16 TRP HE3 1 17 ARG H . . 5.500 4.966 3.088 5.550 0.050 13 0 "[ . 1 . 2]" 1
134 1 17 ARG H 1 17 ARG HB3 . . 3.290 2.871 2.622 3.259 . 0 0 "[ . 1 . 2]" 1
135 1 17 ARG H 1 17 ARG HD2 . . 5.500 4.928 4.707 5.279 . 0 0 "[ . 1 . 2]" 1
136 1 17 ARG H 1 17 ARG HD3 . . 5.500 5.001 4.687 5.430 . 0 0 "[ . 1 . 2]" 1
137 1 17 ARG H 1 17 ARG QG . . 4.240 3.801 3.435 3.995 . 0 0 "[ . 1 . 2]" 1
138 1 17 ARG H 1 18 GLU H . . 4.020 2.767 2.587 2.971 . 0 0 "[ . 1 . 2]" 1
139 1 17 ARG HA 1 17 ARG QD . . 4.390 2.835 2.000 3.218 . 0 0 "[ . 1 . 2]" 1
140 1 17 ARG HA 1 18 GLU HA . . 5.010 4.794 4.745 4.852 . 0 0 "[ . 1 . 2]" 1
141 1 17 ARG HA 1 19 ARG H . . 4.520 4.218 4.059 4.445 . 0 0 "[ . 1 . 2]" 1
142 1 17 ARG HB2 1 18 GLU H . . 3.630 3.399 2.848 3.590 . 0 0 "[ . 1 . 2]" 1
143 1 17 ARG HB3 1 18 GLU HA . . 4.060 3.942 3.776 4.051 . 0 0 "[ . 1 . 2]" 1
144 1 17 ARG QD 1 18 GLU H . . 4.510 3.562 3.033 4.275 . 0 0 "[ . 1 . 2]" 1
145 1 17 ARG QD 1 19 ARG H . . 5.340 5.034 4.729 5.350 0.010 4 0 "[ . 1 . 2]" 1
146 1 17 ARG QD 1 20 GLN H . . 5.040 4.556 4.107 4.985 . 0 0 "[ . 1 . 2]" 1
147 1 17 ARG HD2 1 18 GLU H . . 5.260 3.858 3.211 4.642 . 0 0 "[ . 1 . 2]" 1
148 1 17 ARG HD3 1 18 GLU H . . 5.260 4.263 3.674 5.254 . 0 0 "[ . 1 . 2]" 1
149 1 17 ARG QG 1 18 GLU H . . 4.750 4.256 4.053 4.451 . 0 0 "[ . 1 . 2]" 1
150 1 17 ARG HG2 1 18 GLU H . . 5.500 4.738 4.498 4.966 . 0 0 "[ . 1 . 2]" 1
151 1 17 ARG HG3 1 18 GLU H . . 5.500 4.824 4.571 5.046 . 0 0 "[ . 1 . 2]" 1
152 1 18 GLU H 1 18 GLU HB2 . . 3.640 2.621 2.194 3.592 . 0 0 "[ . 1 . 2]" 1
153 1 18 GLU H 1 18 GLU QB . . 3.080 2.358 2.173 2.574 . 0 0 "[ . 1 . 2]" 1
154 1 18 GLU H 1 18 GLU HB3 . . 3.640 3.343 2.370 3.592 . 0 0 "[ . 1 . 2]" 1
155 1 18 GLU H 1 18 GLU HG2 . . 3.900 2.731 1.894 3.708 . 0 0 "[ . 1 . 2]" 1
156 1 18 GLU H 1 18 GLU HG3 . . 3.900 3.094 2.078 3.806 . 0 0 "[ . 1 . 2]" 1
157 1 18 GLU H 1 19 ARG H . . 3.860 2.706 2.546 2.878 . 0 0 "[ . 1 . 2]" 1
158 1 18 GLU HA 1 18 GLU HG2 . . 4.190 2.899 2.175 4.188 . 0 0 "[ . 1 . 2]" 1
159 1 18 GLU HA 1 18 GLU HG3 . . 4.190 3.506 2.847 3.851 . 0 0 "[ . 1 . 2]" 1
160 1 18 GLU QB 1 19 ARG H . . 3.900 2.908 2.549 3.577 . 0 0 "[ . 1 . 2]" 1
161 1 19 ARG H 1 19 ARG QB . . 3.090 2.195 2.119 2.245 . 0 0 "[ . 1 . 2]" 1
162 1 19 ARG H 1 19 ARG HG2 . . 5.320 4.300 2.766 4.614 . 0 0 "[ . 1 . 2]" 1
163 1 19 ARG H 1 19 ARG QG . . 4.570 3.725 2.583 4.035 . 0 0 "[ . 1 . 2]" 1
164 1 19 ARG H 1 19 ARG HG3 . . 5.320 4.180 2.626 4.584 . 0 0 "[ . 1 . 2]" 1
165 1 19 ARG HA 1 19 ARG QD . . 4.990 3.182 2.007 4.207 . 0 0 "[ . 1 . 2]" 1
166 1 19 ARG QB 1 20 GLN H . . 4.210 2.698 2.364 2.884 . 0 0 "[ . 1 . 2]" 1
167 1 19 ARG HG2 1 20 GLN H . . 5.500 4.573 3.876 5.206 . 0 0 "[ . 1 . 2]" 1
168 1 19 ARG HG3 1 20 GLN H . . 5.500 4.624 3.620 5.280 . 0 0 "[ . 1 . 2]" 1
169 1 20 GLN H 1 20 GLN HB2 . . 2.970 2.185 2.117 2.318 . 0 0 "[ . 1 . 2]" 1
170 1 20 GLN H 1 20 GLN HG2 . . 5.300 4.603 4.533 4.656 . 0 0 "[ . 1 . 2]" 1
171 1 20 GLN H 1 20 GLN QG . . 4.590 3.921 3.810 4.051 . 0 0 "[ . 1 . 2]" 1
172 1 20 GLN H 1 20 GLN HG3 . . 5.300 4.252 4.088 4.506 . 0 0 "[ . 1 . 2]" 1
173 1 20 GLN H 1 22 ALA MB . . 5.220 5.222 5.170 5.263 0.043 7 0 "[ . 1 . 2]" 1
174 1 20 GLN HA 1 20 GLN QE . . 4.390 3.794 2.015 4.418 0.028 13 0 "[ . 1 . 2]" 1
175 1 20 GLN HA 1 20 GLN QG . . 3.500 2.240 2.089 2.556 . 0 0 "[ . 1 . 2]" 1
176 1 20 GLN HA 1 22 ALA H . . 4.850 3.737 3.706 3.839 . 0 0 "[ . 1 . 2]" 1
177 1 20 GLN HA 1 23 ALA H . . 4.100 3.182 3.105 3.300 . 0 0 "[ . 1 . 2]" 1
178 1 20 GLN HA 1 23 ALA MB . . 4.000 3.186 3.012 3.365 . 0 0 "[ . 1 . 2]" 1
179 1 20 GLN HA 1 24 ALA H . . 4.550 3.877 3.851 3.923 . 0 0 "[ . 1 . 2]" 1
180 1 20 GLN HB2 1 20 GLN HE21 . . 3.660 2.404 2.035 2.909 . 0 0 "[ . 1 . 2]" 1
181 1 20 GLN HB2 1 20 GLN QE . . 3.200 2.364 2.024 2.806 . 0 0 "[ . 1 . 2]" 1
182 1 20 GLN HB2 1 20 GLN HE22 . . 3.660 3.578 3.402 3.688 0.028 12 0 "[ . 1 . 2]" 1
183 1 20 GLN HB3 1 21 ARG H . . 3.380 2.991 2.980 3.009 . 0 0 "[ . 1 . 2]" 1
184 1 20 GLN HB3 1 24 ALA H . . 4.450 4.405 4.388 4.413 . 0 0 "[ . 1 . 2]" 1
185 1 20 GLN QG 1 23 ALA H . . 4.560 4.049 3.925 4.166 . 0 0 "[ . 1 . 2]" 1
186 1 21 ARG H 1 21 ARG HB3 . . 3.560 2.958 2.843 3.413 . 0 0 "[ . 1 . 2]" 1
187 1 21 ARG H 1 21 ARG HD2 . . 5.500 4.697 3.370 5.149 . 0 0 "[ . 1 . 2]" 1
188 1 21 ARG H 1 21 ARG QD . . 4.790 4.229 3.244 4.524 . 0 0 "[ . 1 . 2]" 1
189 1 21 ARG H 1 21 ARG HD3 . . 5.500 4.938 3.732 5.450 . 0 0 "[ . 1 . 2]" 1
190 1 21 ARG H 1 21 ARG HG2 . . 5.240 4.336 3.267 4.563 . 0 0 "[ . 1 . 2]" 1
191 1 21 ARG H 1 21 ARG QG . . 4.480 3.775 3.083 4.049 . 0 0 "[ . 1 . 2]" 1
192 1 21 ARG H 1 21 ARG HG3 . . 5.240 4.192 3.370 4.533 . 0 0 "[ . 1 . 2]" 1
193 1 21 ARG H 1 22 ALA MB . . 4.810 4.464 4.456 4.471 . 0 0 "[ . 1 . 2]" 1
194 1 21 ARG H 1 24 ALA H . . 4.940 4.870 4.845 4.889 . 0 0 "[ . 1 . 2]" 1
195 1 21 ARG H 1 24 ALA MB . . 5.190 4.436 4.283 4.570 . 0 0 "[ . 1 . 2]" 1
196 1 21 ARG HA 1 21 ARG QD . . 4.220 3.358 2.103 4.006 . 0 0 "[ . 1 . 2]" 1
197 1 21 ARG HA 1 21 ARG QG . . 3.570 2.321 2.070 2.691 . 0 0 "[ . 1 . 2]" 1
198 1 21 ARG HA 1 24 ALA H . . 4.040 3.719 3.660 3.755 . 0 0 "[ . 1 . 2]" 1
199 1 21 ARG HA 1 24 ALA MB . . 4.190 2.606 2.377 2.780 . 0 0 "[ . 1 . 2]" 1
200 1 21 ARG HA 1 25 ALA H . . 5.020 2.971 2.878 3.017 . 0 0 "[ . 1 . 2]" 1
201 1 21 ARG HA 1 25 ALA MB . . 4.520 3.189 3.050 3.401 . 0 0 "[ . 1 . 2]" 1
202 1 21 ARG HB2 1 25 ALA H . . 5.500 5.410 5.334 5.446 . 0 0 "[ . 1 . 2]" 1
203 1 21 ARG HB3 1 21 ARG QD . . 3.610 2.480 2.103 3.321 . 0 0 "[ . 1 . 2]" 1
204 1 21 ARG HB3 1 22 ALA H . . 3.240 2.895 2.817 3.210 . 0 0 "[ . 1 . 2]" 1
205 1 21 ARG HB3 1 25 ALA H . . 5.060 4.918 4.481 4.998 . 0 0 "[ . 1 . 2]" 1
206 1 21 ARG HD2 1 22 ALA H . . 5.500 5.213 4.317 5.522 0.022 14 0 "[ . 1 . 2]" 1
207 1 21 ARG HD3 1 22 ALA H . . 5.500 5.169 4.569 5.511 0.011 14 0 "[ . 1 . 2]" 1
208 1 21 ARG QG 1 25 ALA MB . . 4.040 2.430 2.054 3.878 . 0 0 "[ . 1 . 2]" 1
209 1 22 ALA H 1 22 ALA MB . . 2.880 2.227 2.224 2.230 . 0 0 "[ . 1 . 2]" 1
210 1 22 ALA H 1 24 ALA H . . 5.010 4.380 4.333 4.432 . 0 0 "[ . 1 . 2]" 1
211 1 22 ALA H 1 25 ALA H . . 5.470 4.528 4.474 4.622 . 0 0 "[ . 1 . 2]" 1
212 1 22 ALA HA 1 25 ALA H . . 4.610 4.196 4.111 4.282 . 0 0 "[ . 1 . 2]" 1
213 1 23 ALA H 1 23 ALA MB . . 2.720 2.260 2.256 2.262 . 0 0 "[ . 1 . 2]" 1
214 1 23 ALA H 1 24 ALA H . . 3.370 2.560 2.536 2.578 . 0 0 "[ . 1 . 2]" 1
215 1 23 ALA HA 1 25 ALA H . . 5.070 4.504 4.427 4.610 . 0 0 "[ . 1 . 2]" 1
216 1 23 ALA MB 1 24 ALA H . . 2.930 2.269 2.259 2.305 . 0 0 "[ . 1 . 2]" 1
217 1 24 ALA H 1 24 ALA MB . . 3.050 2.224 2.224 2.226 . 0 0 "[ . 1 . 2]" 1
218 1 24 ALA MB 1 25 ALA H . . 2.900 2.516 2.476 2.595 . 0 0 "[ . 1 . 2]" 1
219 1 25 ALA H 1 25 ALA MB . . 3.030 2.386 2.332 2.467 . 0 0 "[ . 1 . 2]" 1
220 1 25 ALA H 1 26 ARG QG . . 5.340 5.086 4.675 5.307 . 0 0 "[ . 1 . 2]" 1
221 1 25 ALA HA 1 26 ARG H . . 2.830 2.138 2.123 2.176 . 0 0 "[ . 1 . 2]" 1
222 1 25 ALA MB 1 26 ARG H . . 3.290 3.138 2.918 3.311 0.021 20 0 "[ . 1 . 2]" 1
223 1 26 ARG H 1 26 ARG HB2 . . 3.640 2.354 2.088 2.572 . 0 0 "[ . 1 . 2]" 1
224 1 26 ARG H 1 26 ARG QB . . 3.000 2.323 2.070 2.520 . 0 0 "[ . 1 . 2]" 1
225 1 26 ARG H 1 26 ARG HB3 . . 3.640 3.585 3.419 3.634 . 0 0 "[ . 1 . 2]" 1
226 1 26 ARG H 1 26 ARG HD2 . . 5.500 4.417 2.178 5.481 . 0 0 "[ . 1 . 2]" 1
227 1 26 ARG H 1 26 ARG QD . . 4.790 4.023 2.156 4.726 . 0 0 "[ . 1 . 2]" 1
228 1 26 ARG H 1 26 ARG HD3 . . 5.500 4.762 2.705 5.448 . 0 0 "[ . 1 . 2]" 1
229 1 26 ARG H 1 26 ARG QG . . 3.580 2.777 2.069 3.422 . 0 0 "[ . 1 . 2]" 1
230 1 26 ARG HA 1 26 ARG HD2 . . 5.500 4.077 2.044 4.688 . 0 0 "[ . 1 . 2]" 1
231 1 26 ARG HA 1 26 ARG QD . . 4.780 3.663 2.034 4.116 . 0 0 "[ . 1 . 2]" 1
232 1 26 ARG HA 1 26 ARG HD3 . . 5.500 4.370 3.132 4.853 . 0 0 "[ . 1 . 2]" 1
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