NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
503066 |
2l2r   |
17152 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2l2r
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 57
_Distance_constraint_stats_list.Viol_count 302
_Distance_constraint_stats_list.Viol_total 127.476
_Distance_constraint_stats_list.Viol_max 0.112
_Distance_constraint_stats_list.Viol_rms 0.0157
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0056
_Distance_constraint_stats_list.Viol_average_violations_only 0.0211
_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 4 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 SER 0.106 0.027 4 0 "[ . 1 . 2]"
1 7 CYS 0.460 0.029 17 0 "[ . 1 . 2]"
1 8 ARG 0.990 0.035 10 0 "[ . 1 . 2]"
1 9 SER 0.431 0.035 10 0 "[ . 1 . 2]"
1 10 GLN 2.631 0.112 9 0 "[ . 1 . 2]"
1 11 CYS 2.423 0.057 11 0 "[ . 1 . 2]"
1 12 MET 0.101 0.011 19 0 "[ . 1 . 2]"
1 13 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 ARG 0.451 0.033 14 0 "[ . 1 . 2]"
1 15 HIS 0.210 0.021 1 0 "[ . 1 . 2]"
1 22 VAL 0.042 0.012 20 0 "[ . 1 . 2]"
1 25 CYS 0.390 0.029 15 0 "[ . 1 . 2]"
1 26 VAL 0.518 0.029 17 0 "[ . 1 . 2]"
1 29 CYS 0.240 0.029 17 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 4 ARG HA 1 5 GLY H . . 3.280 2.401 2.140 2.794 . 0 0 "[ . 1 . 2]" 1
2 1 6 SER H 1 6 SER HB3 . . 2.830 2.619 2.130 2.845 0.015 4 0 "[ . 1 . 2]" 1
3 1 6 SER H 1 9 SER QB . . 3.580 3.253 2.963 3.577 . 0 0 "[ . 1 . 2]" 1
4 1 6 SER HA 1 7 CYS H . . 3.150 2.330 2.174 2.710 . 0 0 "[ . 1 . 2]" 1
5 1 6 SER HB2 1 8 ARG H . . 3.930 3.610 2.630 3.957 0.027 4 0 "[ . 1 . 2]" 1
6 1 6 SER HB2 1 9 SER H . . 4.730 4.319 3.843 4.612 . 0 0 "[ . 1 . 2]" 1
7 1 7 CYS H 1 7 CYS HB2 . . 3.470 2.389 2.281 2.504 . 0 0 "[ . 1 . 2]" 1
8 1 7 CYS HA 1 10 GLN H . . 4.280 3.765 3.587 3.866 . 0 0 "[ . 1 . 2]" 1
9 1 7 CYS CB 1 29 CYS SG . . 3.100 3.111 3.099 3.129 0.029 17 0 "[ . 1 . 2]" 1
10 1 7 CYS HB2 1 8 ARG H . . 3.360 3.000 2.755 3.236 . 0 0 "[ . 1 . 2]" 1
11 1 7 CYS HB2 1 26 VAL MG1 . . 3.300 2.677 2.496 2.936 . 0 0 "[ . 1 . 2]" 1
12 1 7 CYS HB2 1 26 VAL MG2 . . 3.970 3.714 3.497 3.888 . 0 0 "[ . 1 . 2]" 1
13 1 7 CYS HB3 1 8 ARG H . . 4.620 3.814 3.665 4.015 . 0 0 "[ . 1 . 2]" 1
14 1 7 CYS HB3 1 26 VAL MG1 . . 2.900 2.662 2.460 2.911 0.011 6 0 "[ . 1 . 2]" 1
15 1 7 CYS HB3 1 26 VAL MG2 . . 3.130 3.140 3.133 3.159 0.029 17 0 "[ . 1 . 2]" 1
16 1 7 CYS SG 1 29 CYS CB . . 3.100 3.067 2.988 3.110 0.010 5 0 "[ . 1 . 2]" 1
17 1 7 CYS SG 1 29 CYS SG . . 2.100 1.995 1.983 2.005 . 0 0 "[ . 1 . 2]" 1
18 1 8 ARG H 1 8 ARG HB2 . . 2.800 2.176 2.139 2.198 . 0 0 "[ . 1 . 2]" 1
19 1 8 ARG H 1 8 ARG HB3 . . 2.970 2.982 2.968 2.999 0.029 11 0 "[ . 1 . 2]" 1
20 1 8 ARG H 1 8 ARG QG . . 4.950 3.817 3.739 4.042 . 0 0 "[ . 1 . 2]" 1
21 1 8 ARG H 1 9 SER H . . 3.410 2.827 2.774 2.932 . 0 0 "[ . 1 . 2]" 1
22 1 8 ARG H 1 26 VAL MG2 . . 4.940 3.619 3.552 3.728 . 0 0 "[ . 1 . 2]" 1
23 1 8 ARG HA 1 11 CYS H . . 3.610 3.619 3.612 3.627 0.017 8 0 "[ . 1 . 2]" 1
24 1 8 ARG HA 1 26 VAL MG1 . . 4.140 3.432 3.186 3.660 . 0 0 "[ . 1 . 2]" 1
25 1 8 ARG HA 1 26 VAL MG2 . . 2.600 1.964 1.879 2.103 . 0 0 "[ . 1 . 2]" 1
26 1 8 ARG HB2 1 9 SER H . . 3.160 3.181 3.165 3.195 0.035 10 0 "[ . 1 . 2]" 1
27 1 8 ARG HB2 1 26 VAL MG1 . . 4.460 3.813 3.662 4.037 . 0 0 "[ . 1 . 2]" 1
28 1 8 ARG HB3 1 9 SER H . . 2.880 2.101 2.085 2.116 . 0 0 "[ . 1 . 2]" 1
29 1 8 ARG QG 1 12 MET HG3 . . 2.890 2.894 2.885 2.901 0.011 19 0 "[ . 1 . 2]" 1
30 1 9 SER H 1 9 SER QB . . 2.540 2.221 2.060 2.430 . 0 0 "[ . 1 . 2]" 1
31 1 9 SER H 1 10 GLN H . . 2.960 2.758 2.711 2.808 . 0 0 "[ . 1 . 2]" 1
32 1 9 SER HA 1 12 MET H . . 4.420 3.457 3.345 3.577 . 0 0 "[ . 1 . 2]" 1
33 1 9 SER HA 1 12 MET ME . . 4.120 2.874 2.202 4.124 0.004 19 0 "[ . 1 . 2]" 1
34 1 9 SER HA 1 13 ARG H . . 4.400 4.030 3.906 4.199 . 0 0 "[ . 1 . 2]" 1
35 1 9 SER QB 1 10 GLN H . . 2.960 2.728 2.618 2.847 . 0 0 "[ . 1 . 2]" 1
36 1 10 GLN H 1 10 GLN HB2 . . 2.620 2.185 2.179 2.194 . 0 0 "[ . 1 . 2]" 1
37 1 10 GLN H 1 10 GLN HB3 . . 3.390 3.494 3.487 3.502 0.112 9 0 "[ . 1 . 2]" 1
38 1 10 GLN H 1 10 GLN HG2 . . 2.900 2.921 2.912 2.928 0.028 18 0 "[ . 1 . 2]" 1
39 1 10 GLN H 1 10 GLN HG3 . . 3.880 3.886 3.878 3.892 0.012 18 0 "[ . 1 . 2]" 1
40 1 10 GLN HB2 1 11 CYS H . . 2.920 2.698 2.609 2.758 . 0 0 "[ . 1 . 2]" 1
41 1 10 GLN HB3 1 11 CYS H . . 3.310 3.151 3.049 3.252 . 0 0 "[ . 1 . 2]" 1
42 1 10 GLN HE21 1 10 GLN HG2 . . 3.190 2.346 2.116 2.792 . 0 0 "[ . 1 . 2]" 1
43 1 11 CYS H 1 11 CYS HB2 . . 2.420 2.292 2.236 2.341 . 0 0 "[ . 1 . 2]" 1
44 1 11 CYS H 1 11 CYS HB3 . . 3.510 3.553 3.527 3.567 0.057 11 0 "[ . 1 . 2]" 1
45 1 11 CYS HA 1 14 ARG H . . 3.450 3.473 3.449 3.483 0.033 14 0 "[ . 1 . 2]" 1
46 1 11 CYS HA 1 15 HIS HD2 . . 3.310 3.320 3.313 3.331 0.021 1 0 "[ . 1 . 2]" 1
47 1 11 CYS CB 1 25 CYS SG . . 3.100 3.120 3.111 3.129 0.029 15 0 "[ . 1 . 2]" 1
48 1 11 CYS HB2 1 12 MET H . . 3.300 2.983 2.862 3.070 . 0 0 "[ . 1 . 2]" 1
49 1 11 CYS HB2 1 26 VAL H . . 5.500 4.159 4.006 4.382 . 0 0 "[ . 1 . 2]" 1
50 1 11 CYS HB2 1 26 VAL MG2 . . 2.550 2.255 2.118 2.395 . 0 0 "[ . 1 . 2]" 1
51 1 11 CYS HB3 1 12 MET H . . 4.540 3.710 3.477 3.828 . 0 0 "[ . 1 . 2]" 1
52 1 11 CYS HB3 1 15 HIS HD2 . . 3.190 2.492 2.317 2.632 . 0 0 "[ . 1 . 2]" 1
53 1 11 CYS HB3 1 22 VAL MG1 . . 2.720 2.101 1.965 2.394 . 0 0 "[ . 1 . 2]" 1
54 1 11 CYS HB3 1 22 VAL MG2 . . 3.360 3.175 2.931 3.372 0.012 20 0 "[ . 1 . 2]" 1
55 1 11 CYS HB3 1 25 CYS HB3 . . 2.620 2.321 2.181 2.554 . 0 0 "[ . 1 . 2]" 1
56 1 11 CYS HB3 1 26 VAL H . . 4.360 3.777 3.687 3.942 . 0 0 "[ . 1 . 2]" 1
57 1 11 CYS HB3 1 26 VAL MG2 . . 2.780 2.795 2.787 2.802 0.022 6 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 2
_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 11 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 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 11 CYS SG 1 25 CYS CB . . 3.100 3.007 2.986 3.058 . 0 0 "[ . 1 . 2]" 2
2 1 11 CYS SG 1 25 CYS SG . . 2.100 1.994 1.986 2.002 . 0 0 "[ . 1 . 2]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 155
_Distance_constraint_stats_list.Viol_count 704
_Distance_constraint_stats_list.Viol_total 660.468
_Distance_constraint_stats_list.Viol_max 0.879
_Distance_constraint_stats_list.Viol_rms 0.0452
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0107
_Distance_constraint_stats_list.Viol_average_violations_only 0.0469
_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 12 MET 0.010 0.005 2 0 "[ . 1 . 2]"
1 13 ARG 1.291 0.071 2 0 "[ . 1 . 2]"
1 14 ARG 0.343 0.026 5 0 "[ . 1 . 2]"
1 15 HIS 3.726 0.781 15 2 "[ . 1 -+ 2]"
1 16 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 ASP 0.367 0.053 18 0 "[ . 1 . 2]"
1 18 GLU 5.068 0.879 14 2 "[ . 1 +- 2]"
1 19 PRO 1.574 0.131 4 0 "[ . 1 . 2]"
1 20 TRP 0.169 0.064 6 0 "[ . 1 . 2]"
1 21 ARG 3.250 0.879 14 2 "[ . 1 +- 2]"
1 22 VAL 3.460 0.131 4 0 "[ . 1 . 2]"
1 23 GLN 7.483 0.293 17 0 "[ . 1 . 2]"
1 24 GLU 1.779 0.062 15 0 "[ . 1 . 2]"
1 25 CYS 1.439 0.051 18 0 "[ . 1 . 2]"
1 26 VAL 5.094 0.080 15 0 "[ . 1 . 2]"
1 27 SER 0.602 0.054 6 0 "[ . 1 . 2]"
1 28 GLN 0.189 0.113 4 0 "[ . 1 . 2]"
1 29 CYS 0.347 0.052 17 0 "[ . 1 . 2]"
1 30 ARG 2.121 0.119 17 0 "[ . 1 . 2]"
1 31 ARG 0.035 0.013 17 0 "[ . 1 . 2]"
1 32 ARG 0.265 0.090 17 0 "[ . 1 . 2]"
1 33 ARG 2.219 0.362 7 0 "[ . 1 . 2]"
1 34 GLY 0.347 0.039 17 0 "[ . 1 . 2]"
1 35 GLY 0.244 0.062 15 0 "[ . 1 . 2]"
1 36 GLY 0.422 0.138 5 0 "[ . 1 . 2]"
1 37 ASP 1.416 0.215 18 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 12 MET H 1 12 MET QB . . 2.560 2.254 2.227 2.313 . 0 0 "[ . 1 . 2]" 3
2 1 12 MET H 1 12 MET HG2 . . 4.080 3.455 3.161 3.751 . 0 0 "[ . 1 . 2]" 3
3 1 12 MET H 1 12 MET HG3 . . 3.170 2.818 2.663 2.946 . 0 0 "[ . 1 . 2]" 3
4 1 12 MET H 1 13 ARG H . . 2.930 2.627 2.562 2.786 . 0 0 "[ . 1 . 2]" 3
5 1 12 MET HA 1 22 VAL MG2 . . 3.370 1.961 1.900 2.118 . 0 0 "[ . 1 . 2]" 3
6 1 12 MET QB 1 13 ARG H . . 2.940 2.531 2.382 2.603 . 0 0 "[ . 1 . 2]" 3
7 1 12 MET HG2 1 22 VAL MG1 . . 2.980 2.281 2.059 2.819 . 0 0 "[ . 1 . 2]" 3
8 1 12 MET HG2 1 22 VAL MG2 . . 3.190 2.449 2.224 2.728 . 0 0 "[ . 1 . 2]" 3
9 1 12 MET HG3 1 22 VAL MG1 . . 3.090 2.721 2.286 3.092 0.002 3 0 "[ . 1 . 2]" 3
10 1 12 MET HG3 1 22 VAL MG2 . . 3.730 3.652 3.264 3.735 0.005 2 0 "[ . 1 . 2]" 3
11 1 13 ARG H 1 13 ARG HA . . 2.770 2.828 2.816 2.841 0.071 2 0 "[ . 1 . 2]" 3
12 1 13 ARG H 1 13 ARG QB . . 2.400 2.384 2.201 2.404 0.004 11 0 "[ . 1 . 2]" 3
13 1 13 ARG H 1 13 ARG HG2 . . 3.970 2.888 2.358 3.981 0.011 10 0 "[ . 1 . 2]" 3
14 1 13 ARG H 1 13 ARG HG3 . . 3.860 2.940 2.315 3.870 0.010 10 0 "[ . 1 . 2]" 3
15 1 13 ARG H 1 14 ARG H . . 2.670 2.597 2.564 2.633 . 0 0 "[ . 1 . 2]" 3
16 1 13 ARG HA 1 14 ARG H . . 3.560 3.517 3.509 3.533 . 0 0 "[ . 1 . 2]" 3
17 1 13 ARG QB 1 14 ARG H . . 2.680 2.682 2.632 2.691 0.011 13 0 "[ . 1 . 2]" 3
18 1 14 ARG H 1 14 ARG HB2 . . 2.510 2.446 2.422 2.463 . 0 0 "[ . 1 . 2]" 3
19 1 14 ARG H 1 14 ARG HB3 . . 2.640 2.638 2.630 2.646 0.006 15 0 "[ . 1 . 2]" 3
20 1 14 ARG H 1 14 ARG HG2 . . 4.550 4.521 4.444 4.576 0.026 5 0 "[ . 1 . 2]" 3
21 1 14 ARG H 1 15 HIS H . . 2.840 2.494 2.450 2.612 . 0 0 "[ . 1 . 2]" 3
22 1 14 ARG HB2 1 14 ARG QD . . 3.000 2.399 2.065 2.819 . 0 0 "[ . 1 . 2]" 3
23 1 14 ARG HB2 1 15 HIS H . . 5.110 3.952 3.922 3.989 . 0 0 "[ . 1 . 2]" 3
24 1 14 ARG HB3 1 14 ARG QD . . 3.060 2.416 2.036 2.668 . 0 0 "[ . 1 . 2]" 3
25 1 14 ARG HB3 1 15 HIS H . . 2.960 2.939 2.888 2.974 0.014 17 0 "[ . 1 . 2]" 3
26 1 14 ARG HB3 1 15 HIS HD2 . . 3.720 3.724 3.714 3.731 0.011 2 0 "[ . 1 . 2]" 3
27 1 14 ARG QD 1 15 HIS HD2 . . 5.500 4.788 4.103 5.443 . 0 0 "[ . 1 . 2]" 3
28 1 15 HIS H 1 15 HIS HB2 . . 2.650 2.662 2.593 2.683 0.033 11 0 "[ . 1 . 2]" 3
29 1 15 HIS H 1 15 HIS HD2 . . 4.520 3.783 3.743 3.846 . 0 0 "[ . 1 . 2]" 3
30 1 15 HIS HA 1 17 ASP H . . 3.180 3.196 3.183 3.215 0.035 14 0 "[ . 1 . 2]" 3
31 1 15 HIS HB2 1 15 HIS HD2 . . 2.870 2.690 2.683 2.696 . 0 0 "[ . 1 . 2]" 3
32 1 15 HIS HB2 1 22 VAL MG2 . . 2.460 2.129 2.020 2.316 . 0 0 "[ . 1 . 2]" 3
33 1 15 HIS HB3 1 15 HIS HD2 . . 3.640 3.677 3.660 3.688 0.048 2 0 "[ . 1 . 2]" 3
34 1 15 HIS HB3 1 18 GLU HB2 . . 3.250 3.338 3.241 4.031 0.781 15 2 "[ . 1 -+ 2]" 3
35 1 15 HIS HB3 1 21 ARG HG3 . . 2.910 2.921 2.874 2.942 0.032 15 0 "[ . 1 . 2]" 3
36 1 15 HIS HB3 1 22 VAL MG2 . . 3.040 3.047 3.013 3.089 0.049 3 0 "[ . 1 . 2]" 3
37 1 15 HIS HD2 1 22 VAL MG2 . . 3.800 2.811 2.564 3.361 . 0 0 "[ . 1 . 2]" 3
38 1 15 HIS HD2 1 25 CYS HB3 . . 3.020 2.888 2.638 3.019 . 0 0 "[ . 1 . 2]" 3
39 1 16 GLU H 1 16 GLU HB2 . . 2.980 2.415 2.145 2.621 . 0 0 "[ . 1 . 2]" 3
40 1 16 GLU H 1 16 GLU HB3 . . 3.180 2.657 2.435 2.992 . 0 0 "[ . 1 . 2]" 3
41 1 16 GLU H 1 17 ASP H . . 3.080 2.598 2.583 2.657 . 0 0 "[ . 1 . 2]" 3
42 1 16 GLU HB3 1 17 ASP H . . 3.100 2.980 2.950 3.067 . 0 0 "[ . 1 . 2]" 3
43 1 17 ASP H 1 17 ASP HB2 . . 2.720 2.475 2.263 2.773 0.053 18 0 "[ . 1 . 2]" 3
44 1 17 ASP H 1 17 ASP HB3 . . 3.040 2.725 2.413 2.965 . 0 0 "[ . 1 . 2]" 3
45 1 17 ASP H 1 18 GLU H . . 2.580 2.353 2.273 2.467 . 0 0 "[ . 1 . 2]" 3
46 1 18 GLU H 1 18 GLU HB2 . . 3.650 2.863 2.734 2.995 . 0 0 "[ . 1 . 2]" 3
47 1 18 GLU H 1 18 GLU HG2 . . 4.340 3.576 2.576 4.881 0.541 14 2 "[ . 1 +- 2]" 3
48 1 18 GLU H 1 19 PRO HD3 . . 3.770 3.092 2.923 3.342 . 0 0 "[ . 1 . 2]" 3
49 1 18 GLU HA 1 18 GLU HG2 . . 3.570 2.963 2.595 3.590 0.020 5 0 "[ . 1 . 2]" 3
50 1 18 GLU HA 1 20 TRP H . . 3.980 3.086 3.059 3.106 . 0 0 "[ . 1 . 2]" 3
51 1 18 GLU HB2 1 21 ARG HG2 . . 3.640 2.506 2.184 3.660 0.020 14 0 "[ . 1 . 2]" 3
52 1 18 GLU HB2 1 21 ARG QD . . 3.830 3.481 2.487 4.709 0.879 14 2 "[ . 1 +- 2]" 3
53 1 19 PRO HA 1 21 ARG H . . 3.730 3.497 3.202 3.573 . 0 0 "[ . 1 . 2]" 3
54 1 19 PRO HA 1 22 VAL H . . 3.220 3.299 3.259 3.351 0.131 4 0 "[ . 1 . 2]" 3
55 1 19 PRO HA 1 22 VAL MG2 . . 4.280 1.853 1.825 1.875 . 0 0 "[ . 1 . 2]" 3
56 1 19 PRO QB 1 22 VAL MG2 . . 3.930 2.719 2.464 2.801 . 0 0 "[ . 1 . 2]" 3
57 1 19 PRO HG2 1 20 TRP H . . 3.360 3.081 3.047 3.143 . 0 0 "[ . 1 . 2]" 3
58 1 19 PRO HD2 1 20 TRP H . . 3.530 2.860 2.838 2.897 . 0 0 "[ . 1 . 2]" 3
59 1 20 TRP H 1 20 TRP HB2 . . 2.880 2.227 2.088 2.568 . 0 0 "[ . 1 . 2]" 3
60 1 20 TRP H 1 20 TRP HB3 . . 3.870 3.262 2.545 3.610 . 0 0 "[ . 1 . 2]" 3
61 1 20 TRP H 1 21 ARG H . . 2.820 2.517 2.472 2.699 . 0 0 "[ . 1 . 2]" 3
62 1 20 TRP HA 1 22 VAL H . . 3.890 3.805 3.732 3.917 0.027 13 0 "[ . 1 . 2]" 3
63 1 20 TRP HA 1 23 GLN H . . 5.290 4.973 4.815 5.354 0.064 6 0 "[ . 1 . 2]" 3
64 1 21 ARG H 1 21 ARG HB3 . . 3.270 2.988 2.870 3.319 0.049 6 0 "[ . 1 . 2]" 3
65 1 21 ARG H 1 21 ARG HG2 . . 2.960 2.570 2.155 2.964 0.004 5 0 "[ . 1 . 2]" 3
66 1 21 ARG H 1 21 ARG HG3 . . 2.540 2.545 2.485 2.606 0.066 13 0 "[ . 1 . 2]" 3
67 1 21 ARG H 1 22 VAL MG2 . . 3.870 3.450 3.095 3.593 . 0 0 "[ . 1 . 2]" 3
68 1 21 ARG HB2 1 21 ARG QD . . 2.880 2.190 1.995 2.775 . 0 0 "[ . 1 . 2]" 3
69 1 21 ARG HB2 1 21 ARG HE . . 3.350 3.011 1.891 3.390 0.040 11 0 "[ . 1 . 2]" 3
70 1 21 ARG HB3 1 21 ARG QD . . 3.070 2.930 2.576 3.040 . 0 0 "[ . 1 . 2]" 3
71 1 21 ARG HB3 1 21 ARG HE . . 3.280 3.078 2.784 3.447 0.167 13 0 "[ . 1 . 2]" 3
72 1 21 ARG QD 1 21 ARG HG2 . . 2.750 2.410 2.167 2.497 . 0 0 "[ . 1 . 2]" 3
73 1 21 ARG HG3 1 22 VAL H . . 3.650 3.096 2.953 3.500 . 0 0 "[ . 1 . 2]" 3
74 1 22 VAL H 1 22 VAL HA . . 2.800 2.777 2.768 2.800 . 0 0 "[ . 1 . 2]" 3
75 1 22 VAL H 1 22 VAL HB . . 2.400 2.412 2.377 2.439 0.039 5 0 "[ . 1 . 2]" 3
76 1 22 VAL H 1 22 VAL MG1 . . 3.680 3.740 3.728 3.745 0.065 5 0 "[ . 1 . 2]" 3
77 1 22 VAL H 1 22 VAL MG2 . . 2.400 2.353 2.280 2.449 0.049 6 0 "[ . 1 . 2]" 3
78 1 22 VAL H 1 23 GLN H . . 2.850 2.771 2.718 2.828 . 0 0 "[ . 1 . 2]" 3
79 1 22 VAL HA 1 22 VAL MG1 . . 2.550 2.482 2.454 2.502 . 0 0 "[ . 1 . 2]" 3
80 1 22 VAL HA 1 22 VAL MG2 . . 2.430 2.299 2.244 2.325 . 0 0 "[ . 1 . 2]" 3
81 1 22 VAL MG1 1 23 GLN H . . 3.370 3.211 3.053 3.368 . 0 0 "[ . 1 . 2]" 3
82 1 22 VAL MG1 1 23 GLN HA . . 4.880 3.197 3.083 3.366 . 0 0 "[ . 1 . 2]" 3
83 1 23 GLN H 1 23 GLN HA . . 2.710 2.762 2.750 2.780 0.070 20 0 "[ . 1 . 2]" 3
84 1 23 GLN H 1 23 GLN HB3 . . 2.740 2.790 2.565 3.017 0.277 14 0 "[ . 1 . 2]" 3
85 1 23 GLN H 1 23 GLN QG . . 3.420 2.756 1.926 3.713 0.293 17 0 "[ . 1 . 2]" 3
86 1 23 GLN HA 1 26 VAL H . . 3.310 3.372 3.346 3.390 0.080 15 0 "[ . 1 . 2]" 3
87 1 23 GLN HA 1 26 VAL HB . . 3.480 2.696 2.618 2.785 . 0 0 "[ . 1 . 2]" 3
88 1 23 GLN HA 1 26 VAL MG2 . . 4.340 3.231 3.170 3.293 . 0 0 "[ . 1 . 2]" 3
89 1 23 GLN QG 1 24 GLU H . . 4.670 2.955 1.924 4.254 . 0 0 "[ . 1 . 2]" 3
90 1 24 GLU H 1 24 GLU HB2 . . 2.610 2.293 2.283 2.299 . 0 0 "[ . 1 . 2]" 3
91 1 24 GLU H 1 24 GLU HB3 . . 2.750 2.780 2.770 2.785 0.035 1 0 "[ . 1 . 2]" 3
92 1 24 GLU H 1 24 GLU QG . . 3.830 3.886 3.882 3.892 0.062 15 0 "[ . 1 . 2]" 3
93 1 24 GLU H 1 25 CYS H . . 2.780 2.722 2.690 2.741 . 0 0 "[ . 1 . 2]" 3
94 1 24 GLU HB2 1 25 CYS H . . 3.870 3.808 3.774 3.845 . 0 0 "[ . 1 . 2]" 3
95 1 24 GLU HB3 1 25 CYS H . . 2.950 2.784 2.737 2.841 . 0 0 "[ . 1 . 2]" 3
96 1 24 GLU QG 1 25 CYS H . . 4.190 4.193 4.187 4.198 0.008 8 0 "[ . 1 . 2]" 3
97 1 24 GLU QG 1 28 GLN HE21 . . 4.010 3.712 3.471 3.915 . 0 0 "[ . 1 . 2]" 3
98 1 25 CYS H 1 25 CYS HA . . 2.820 2.864 2.858 2.871 0.051 18 0 "[ . 1 . 2]" 3
99 1 25 CYS H 1 25 CYS HB3 . . 2.400 2.379 2.370 2.391 . 0 0 "[ . 1 . 2]" 3
100 1 25 CYS H 1 26 VAL H . . 2.690 2.537 2.527 2.547 . 0 0 "[ . 1 . 2]" 3
101 1 25 CYS HA 1 28 GLN H . . 3.900 3.719 3.644 3.747 . 0 0 "[ . 1 . 2]" 3
102 1 25 CYS HA 1 29 CYS H . . 4.390 4.284 3.786 4.399 0.009 3 0 "[ . 1 . 2]" 3
103 1 25 CYS HB3 1 26 VAL H . . 2.550 2.571 2.557 2.587 0.037 1 0 "[ . 1 . 2]" 3
104 1 25 CYS HB3 1 26 VAL MG2 . . 3.910 3.206 3.190 3.236 . 0 0 "[ . 1 . 2]" 3
105 1 26 VAL H 1 26 VAL HA . . 2.760 2.821 2.814 2.830 0.070 2 0 "[ . 1 . 2]" 3
106 1 26 VAL H 1 26 VAL HB . . 2.400 2.469 2.460 2.479 0.079 11 0 "[ . 1 . 2]" 3
107 1 26 VAL H 1 26 VAL MG2 . . 2.400 2.172 2.147 2.201 . 0 0 "[ . 1 . 2]" 3
108 1 26 VAL H 1 27 SER H . . 2.780 2.652 2.641 2.673 . 0 0 "[ . 1 . 2]" 3
109 1 26 VAL HA 1 26 VAL MG1 . . 2.490 2.415 2.375 2.432 . 0 0 "[ . 1 . 2]" 3
110 1 26 VAL HA 1 26 VAL MG2 . . 2.410 2.387 2.352 2.399 . 0 0 "[ . 1 . 2]" 3
111 1 26 VAL HA 1 27 SER H . . 3.530 3.536 3.528 3.544 0.014 2 0 "[ . 1 . 2]" 3
112 1 26 VAL HB 1 27 SER H . . 2.610 2.632 2.618 2.664 0.054 6 0 "[ . 1 . 2]" 3
113 1 26 VAL MG1 1 27 SER H . . 3.440 3.345 3.332 3.385 . 0 0 "[ . 1 . 2]" 3
114 1 26 VAL MG1 1 30 ARG HB2 . . 2.830 2.833 2.811 2.848 0.018 9 0 "[ . 1 . 2]" 3
115 1 26 VAL MG1 1 30 ARG HD2 . . 3.070 3.079 3.074 3.098 0.028 17 0 "[ . 1 . 2]" 3
116 1 26 VAL MG2 1 27 SER H . . 4.200 3.889 3.882 3.908 . 0 0 "[ . 1 . 2]" 3
117 1 27 SER H 1 27 SER HA . . 2.800 2.767 2.751 2.792 . 0 0 "[ . 1 . 2]" 3
118 1 27 SER H 1 27 SER QB . . 2.590 2.179 2.048 2.470 . 0 0 "[ . 1 . 2]" 3
119 1 27 SER HA 1 30 ARG H . . 4.140 4.103 3.866 4.154 0.014 8 0 "[ . 1 . 2]" 3
120 1 27 SER QB 1 28 GLN H . . 3.170 2.661 2.449 2.795 . 0 0 "[ . 1 . 2]" 3
121 1 28 GLN H 1 28 GLN QB . . 2.400 2.373 2.340 2.403 0.003 16 0 "[ . 1 . 2]" 3
122 1 28 GLN H 1 28 GLN HG2 . . 3.050 2.916 2.650 3.163 0.113 4 0 "[ . 1 . 2]" 3
123 1 28 GLN H 1 28 GLN HG3 . . 3.180 2.891 2.642 3.096 . 0 0 "[ . 1 . 2]" 3
124 1 28 GLN H 1 29 CYS H . . 2.710 2.616 2.581 2.657 . 0 0 "[ . 1 . 2]" 3
125 1 28 GLN HA 1 31 ARG QB . . 3.930 3.027 2.240 3.943 0.013 17 0 "[ . 1 . 2]" 3
126 1 28 GLN QB 1 29 CYS H . . 2.620 2.340 2.259 2.399 . 0 0 "[ . 1 . 2]" 3
127 1 29 CYS H 1 29 CYS HB2 . . 2.510 2.511 2.439 2.525 0.015 9 0 "[ . 1 . 2]" 3
128 1 29 CYS H 1 30 ARG H . . 2.900 2.878 2.744 2.916 0.016 10 0 "[ . 1 . 2]" 3
129 1 29 CYS HB2 1 30 ARG H . . 3.880 3.772 3.729 3.932 0.052 17 0 "[ . 1 . 2]" 3
130 1 29 CYS HB3 1 30 ARG H . . 2.770 2.376 2.301 2.760 . 0 0 "[ . 1 . 2]" 3
131 1 30 ARG H 1 30 ARG HB2 . . 2.710 2.673 2.497 2.702 . 0 0 "[ . 1 . 2]" 3
132 1 30 ARG H 1 30 ARG HB3 . . 2.500 2.381 2.362 2.539 0.039 17 0 "[ . 1 . 2]" 3
133 1 30 ARG H 1 30 ARG QG . . 3.860 3.940 3.931 3.979 0.119 17 0 "[ . 1 . 2]" 3
134 1 30 ARG H 1 31 ARG H . . 2.980 2.816 2.640 2.980 . 0 0 "[ . 1 . 2]" 3
135 1 30 ARG HB3 1 31 ARG H . . 2.910 2.492 2.158 2.913 0.003 14 0 "[ . 1 . 2]" 3
136 1 31 ARG H 1 31 ARG HA . . 2.900 2.805 2.767 2.841 . 0 0 "[ . 1 . 2]" 3
137 1 31 ARG H 1 31 ARG HG2 . . 3.190 2.731 1.946 3.192 0.002 2 0 "[ . 1 . 2]" 3
138 1 31 ARG HA 1 32 ARG H . . 3.360 2.350 2.146 2.720 . 0 0 "[ . 1 . 2]" 3
139 1 32 ARG H 1 32 ARG HG2 . . 3.000 2.742 1.956 2.989 . 0 0 "[ . 1 . 2]" 3
140 1 32 ARG H 1 32 ARG HG3 . . 3.330 3.083 2.357 3.318 . 0 0 "[ . 1 . 2]" 3
141 1 32 ARG H 1 33 ARG H . . 3.110 2.863 1.948 3.200 0.090 17 0 "[ . 1 . 2]" 3
142 1 32 ARG HA 1 33 ARG H . . 3.210 2.725 2.335 3.227 0.017 6 0 "[ . 1 . 2]" 3
143 1 33 ARG H 1 33 ARG HB3 . . 2.800 2.740 2.492 3.087 0.287 7 0 "[ . 1 . 2]" 3
144 1 33 ARG H 1 33 ARG HG2 . . 3.520 2.523 1.957 3.208 . 0 0 "[ . 1 . 2]" 3
145 1 33 ARG H 1 33 ARG HG3 . . 3.220 2.775 1.982 3.582 0.362 7 0 "[ . 1 . 2]" 3
146 1 33 ARG H 1 34 GLY H . . 3.160 2.556 1.888 3.159 . 0 0 "[ . 1 . 2]" 3
147 1 33 ARG HA 1 34 GLY H . . 3.370 3.179 2.766 3.409 0.039 17 0 "[ . 1 . 2]" 3
148 1 34 GLY H 1 34 GLY HA3 . . 2.830 2.438 2.297 2.778 . 0 0 "[ . 1 . 2]" 3
149 1 34 GLY HA3 1 35 GLY H . . 3.140 2.556 2.141 3.076 . 0 0 "[ . 1 . 2]" 3
150 1 35 GLY H 1 36 GLY H . . 3.640 2.728 2.071 3.634 . 0 0 "[ . 1 . 2]" 3
151 1 35 GLY HA3 1 36 GLY H . . 3.510 2.807 2.143 3.572 0.062 15 0 "[ . 1 . 2]" 3
152 1 36 GLY HA2 1 37 ASP H . . 3.160 2.621 2.155 3.113 . 0 0 "[ . 1 . 2]" 3
153 1 36 GLY HA3 1 37 ASP H . . 3.000 2.559 2.165 3.138 0.138 5 0 "[ . 1 . 2]" 3
154 1 37 ASP H 1 37 ASP HB2 . . 3.670 3.123 2.259 3.885 0.215 18 0 "[ . 1 . 2]" 3
155 1 37 ASP H 1 37 ASP HB3 . . 2.950 2.814 2.352 3.150 0.200 4 0 "[ . 1 . 2]" 3
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