NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
508568 |
2epq   |
11378 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2epq
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 12
_Distance_constraint_stats_list.Viol_count 58
_Distance_constraint_stats_list.Viol_total 3.862
_Distance_constraint_stats_list.Viol_max 0.012
_Distance_constraint_stats_list.Viol_rms 0.0019
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0008
_Distance_constraint_stats_list.Viol_average_violations_only 0.0033
_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 13 CYS 0.055 0.012 18 0 "[ . 1 . 2]"
1 16 CYS 0.087 0.007 19 0 "[ . 1 . 2]"
1 29 HIS 0.043 0.009 18 0 "[ . 1 . 2]"
1 33 HIS 0.028 0.005 5 0 "[ . 1 . 2]"
2 1 ZN 0.173 0.012 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 13 CYS SG 2 1 ZN ZN . 2.190 2.390 2.274 2.215 2.353 . 0 0 "[ . 1 . 2]" 1
2 1 13 CYS CB 2 1 ZN ZN . 3.250 3.510 3.507 3.442 3.522 0.012 18 0 "[ . 1 . 2]" 1
3 1 16 CYS SG 2 1 ZN ZN . 2.190 2.390 2.197 2.183 2.236 0.007 20 0 "[ . 1 . 2]" 1
4 1 16 CYS CB 2 1 ZN ZN . 3.250 3.510 3.507 3.492 3.517 0.007 19 0 "[ . 1 . 2]" 1
5 1 29 HIS NE2 2 1 ZN ZN . . 2.100 2.099 2.075 2.109 0.009 18 0 "[ . 1 . 2]" 1
6 1 33 HIS NE2 2 1 ZN ZN . . 2.100 2.069 1.961 2.105 0.005 5 0 "[ . 1 . 2]" 1
7 1 13 CYS SG 1 16 CYS SG . 3.560 3.960 3.600 3.598 3.612 . 0 0 "[ . 1 . 2]" 1
8 1 13 CYS SG 1 29 HIS NE2 . 3.320 3.720 3.608 3.514 3.721 0.001 5 0 "[ . 1 . 2]" 1
9 1 13 CYS SG 1 33 HIS NE2 . 3.320 3.720 3.374 3.318 3.606 0.002 11 0 "[ . 1 . 2]" 1
10 1 16 CYS SG 1 29 HIS NE2 . 3.320 3.720 3.675 3.564 3.722 0.002 4 0 "[ . 1 . 2]" 1
11 1 16 CYS SG 1 33 HIS NE2 . 3.320 3.720 3.329 3.318 3.439 0.002 18 0 "[ . 1 . 2]" 1
12 1 29 HIS NE2 1 33 HIS NE2 . 3.000 3.600 3.505 3.369 3.600 . 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 278
_Distance_constraint_stats_list.Viol_count 162
_Distance_constraint_stats_list.Viol_total 8.581
_Distance_constraint_stats_list.Viol_max 0.016
_Distance_constraint_stats_list.Viol_rms 0.0007
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0001
_Distance_constraint_stats_list.Viol_average_violations_only 0.0026
_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 9 LYS 0.049 0.012 6 0 "[ . 1 . 2]"
1 10 PRO 0.028 0.012 6 0 "[ . 1 . 2]"
1 11 TYR 0.066 0.012 8 0 "[ . 1 . 2]"
1 12 SER 0.012 0.003 19 0 "[ . 1 . 2]"
1 13 CYS 0.143 0.013 5 0 "[ . 1 . 2]"
1 14 PRO 0.155 0.013 5 0 "[ . 1 . 2]"
1 15 VAL 0.025 0.005 4 0 "[ . 1 . 2]"
1 16 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 LEU 0.053 0.005 6 0 "[ . 1 . 2]"
1 19 ARG 0.012 0.003 19 0 "[ . 1 . 2]"
1 20 PHE 0.056 0.006 6 0 "[ . 1 . 2]"
1 21 LYS 0.005 0.002 9 0 "[ . 1 . 2]"
1 22 ARG 0.008 0.003 8 0 "[ . 1 . 2]"
1 23 LYS 0.041 0.013 8 0 "[ . 1 . 2]"
1 24 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 ARG 0.003 0.003 8 0 "[ . 1 . 2]"
1 26 MET 0.039 0.013 8 0 "[ . 1 . 2]"
1 27 SER 0.001 0.001 7 0 "[ . 1 . 2]"
1 28 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 HIS 0.008 0.003 3 0 "[ . 1 . 2]"
1 30 VAL 0.037 0.008 9 0 "[ . 1 . 2]"
1 31 ARG 0.031 0.016 7 0 "[ . 1 . 2]"
1 32 SER 0.030 0.016 7 0 "[ . 1 . 2]"
1 33 HIS 0.025 0.005 4 0 "[ . 1 . 2]"
1 34 ASP 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 32 SER H 1 33 HIS H . . 3.910 2.757 2.732 2.765 . 0 0 "[ . 1 . 2]" 2
2 1 31 ARG HA 1 33 HIS H . . 4.860 3.772 3.725 3.847 . 0 0 "[ . 1 . 2]" 2
3 1 33 HIS H 1 33 HIS HB2 . . 3.450 2.553 2.392 2.642 . 0 0 "[ . 1 . 2]" 2
4 1 31 ARG HB3 1 32 SER H . . 4.590 3.673 3.508 3.999 . 0 0 "[ . 1 . 2]" 2
5 1 32 SER H 1 32 SER QB . . 3.580 2.323 2.135 2.679 . 0 0 "[ . 1 . 2]" 2
6 1 31 ARG H 1 32 SER H . . 3.850 2.571 2.420 2.760 . 0 0 "[ . 1 . 2]" 2
7 1 31 ARG H 1 31 ARG HG2 . . 3.860 2.888 1.953 3.820 . 0 0 "[ . 1 . 2]" 2
8 1 29 HIS HB3 1 30 VAL H . . 3.800 2.306 2.155 2.365 . 0 0 "[ . 1 . 2]" 2
9 1 30 VAL H 1 31 ARG H . . 3.700 2.796 2.732 2.958 . 0 0 "[ . 1 . 2]" 2
10 1 28 TYR QB 1 29 HIS H . . 3.770 2.912 2.881 3.000 . 0 0 "[ . 1 . 2]" 2
11 1 29 HIS H 1 29 HIS HB3 . . 3.170 2.398 2.380 2.430 . 0 0 "[ . 1 . 2]" 2
12 1 29 HIS H 1 30 VAL H . . 3.940 2.498 2.405 2.705 . 0 0 "[ . 1 . 2]" 2
13 1 28 TYR H 1 28 TYR QB . . 3.260 2.265 2.149 2.313 . 0 0 "[ . 1 . 2]" 2
14 1 27 SER H 1 27 SER QB . . 3.640 2.284 2.161 2.568 . 0 0 "[ . 1 . 2]" 2
15 1 27 SER H 1 28 TYR H . . 4.200 2.577 2.495 2.783 . 0 0 "[ . 1 . 2]" 2
16 1 26 MET H 1 26 MET HB2 . . 3.760 3.593 3.577 3.601 . 0 0 "[ . 1 . 2]" 2
17 1 25 ARG HB2 1 26 MET H . . 4.000 3.116 2.421 3.875 . 0 0 "[ . 1 . 2]" 2
18 1 26 MET H 1 27 SER H . . 3.870 2.611 2.482 2.760 . 0 0 "[ . 1 . 2]" 2
19 1 22 ARG QG 1 25 ARG H . . 4.140 4.022 3.744 4.143 0.003 8 0 "[ . 1 . 2]" 2
20 1 25 ARG H 1 25 ARG HB2 . . 3.770 2.429 2.208 2.615 . 0 0 "[ . 1 . 2]" 2
21 1 22 ARG HB2 1 25 ARG H . . 4.180 3.039 2.774 3.267 . 0 0 "[ . 1 . 2]" 2
22 1 25 ARG H 1 25 ARG QD . . 4.930 3.954 2.221 4.508 . 0 0 "[ . 1 . 2]" 2
23 1 24 ASP H 1 25 ARG H . . 4.530 2.341 2.242 2.514 . 0 0 "[ . 1 . 2]" 2
24 1 21 LYS HB3 1 22 ARG H . . 4.200 3.323 2.514 4.145 . 0 0 "[ . 1 . 2]" 2
25 1 20 PHE HB2 1 22 ARG H . . 4.710 4.689 4.542 4.711 0.001 3 0 "[ . 1 . 2]" 2
26 1 21 LYS H 1 22 ARG H . . 4.690 2.088 1.900 2.250 . 0 0 "[ . 1 . 2]" 2
27 1 9 LYS QD 1 20 PHE H . . 4.140 3.321 2.609 3.944 . 0 0 "[ . 1 . 2]" 2
28 1 19 ARG HG2 1 20 PHE H . . 4.750 3.720 3.524 4.103 . 0 0 "[ . 1 . 2]" 2
29 1 19 ARG H 1 19 ARG HG3 . . 3.650 2.700 2.516 2.860 . 0 0 "[ . 1 . 2]" 2
30 1 13 CYS H 1 18 LEU H . . 4.720 3.249 3.189 3.291 . 0 0 "[ . 1 . 2]" 2
31 1 16 CYS H 1 17 GLY H . . 3.350 1.899 1.898 1.901 . 0 0 "[ . 1 . 2]" 2
32 1 15 VAL H 1 15 VAL MG1 . . 4.750 3.764 3.763 3.768 . 0 0 "[ . 1 . 2]" 2
33 1 14 PRO HG2 1 15 VAL H . . 4.150 2.990 2.909 3.036 . 0 0 "[ . 1 . 2]" 2
34 1 15 VAL H 1 16 CYS H . . 3.620 2.661 2.618 2.699 . 0 0 "[ . 1 . 2]" 2
35 1 11 TYR HB3 1 12 SER H . . 4.490 3.738 3.156 4.326 . 0 0 "[ . 1 . 2]" 2
36 1 9 LYS QD 1 11 TYR H . . 4.360 4.111 3.592 4.361 0.001 11 0 "[ . 1 . 2]" 2
37 1 11 TYR H 1 20 PHE H . . 5.170 5.153 5.059 5.176 0.006 6 0 "[ . 1 . 2]" 2
38 1 33 HIS H 1 34 ASP H . . 4.070 2.659 2.220 3.437 . 0 0 "[ . 1 . 2]" 2
39 1 25 ARG H 1 25 ARG HB3 . . 3.770 3.201 2.596 3.637 . 0 0 "[ . 1 . 2]" 2
40 1 34 ASP H 1 34 ASP QB . . 3.840 2.284 2.148 2.600 . 0 0 "[ . 1 . 2]" 2
41 1 15 VAL MG2 1 33 HIS HB3 . . 4.200 4.069 3.475 4.205 0.005 4 0 "[ . 1 . 2]" 2
42 1 33 HIS H 1 33 HIS HB3 . . 3.820 3.620 3.584 3.664 . 0 0 "[ . 1 . 2]" 2
43 1 15 VAL MG1 1 33 HIS HB2 . . 4.260 2.674 2.283 3.167 . 0 0 "[ . 1 . 2]" 2
44 1 31 ARG HA 1 34 ASP QB . . 4.200 3.106 2.187 4.193 . 0 0 "[ . 1 . 2]" 2
45 1 31 ARG H 1 31 ARG HB2 . . 3.780 2.433 2.180 3.589 . 0 0 "[ . 1 . 2]" 2
46 1 31 ARG HB2 1 32 SER H . . 4.590 3.008 2.760 3.726 . 0 0 "[ . 1 . 2]" 2
47 1 31 ARG H 1 31 ARG HB3 . . 3.780 3.447 2.624 3.588 . 0 0 "[ . 1 . 2]" 2
48 1 31 ARG H 1 31 ARG QD . . 4.590 4.062 3.435 4.590 . 15 0 "[ . 1 . 2]" 2
49 1 31 ARG HA 1 31 ARG QD . . 3.860 2.691 1.989 3.861 0.001 1 0 "[ . 1 . 2]" 2
50 1 31 ARG H 1 31 ARG HG3 . . 3.860 3.333 1.974 3.860 . 0 0 "[ . 1 . 2]" 2
51 1 30 VAL HA 1 30 VAL MG1 . . 3.330 2.324 2.312 2.351 . 0 0 "[ . 1 . 2]" 2
52 1 30 VAL HA 1 30 VAL MG2 . . 3.180 2.384 2.359 2.432 . 0 0 "[ . 1 . 2]" 2
53 1 30 VAL HA 1 33 HIS HD2 . . 2.940 2.017 1.999 2.169 . 0 0 "[ . 1 . 2]" 2
54 1 29 HIS HD2 1 30 VAL HA . . 3.480 3.435 3.123 3.481 0.001 8 0 "[ . 1 . 2]" 2
55 1 30 VAL HA 1 33 HIS H . . 4.340 3.831 3.657 3.955 . 0 0 "[ . 1 . 2]" 2
56 1 30 VAL HA 1 32 SER H . . 4.400 4.161 4.003 4.347 . 0 0 "[ . 1 . 2]" 2
57 1 30 VAL H 1 30 VAL HB . . 3.330 2.601 2.584 2.687 . 0 0 "[ . 1 . 2]" 2
58 1 30 VAL HB 1 31 ARG H . . 3.760 2.722 2.239 2.946 . 0 0 "[ . 1 . 2]" 2
59 1 30 VAL H 1 30 VAL MG2 . . 3.290 2.082 1.956 2.145 . 0 0 "[ . 1 . 2]" 2
60 1 29 HIS HD2 1 30 VAL MG2 . . 3.670 2.597 2.242 2.868 . 0 0 "[ . 1 . 2]" 2
61 1 27 SER HA 1 30 VAL MG2 . . 3.800 3.598 3.157 3.800 . 0 0 "[ . 1 . 2]" 2
62 1 29 HIS HB3 1 30 VAL MG2 . . 4.330 3.159 3.070 3.208 . 0 0 "[ . 1 . 2]" 2
63 1 30 VAL H 1 30 VAL MG1 . . 4.110 3.764 3.758 3.766 . 0 0 "[ . 1 . 2]" 2
64 1 30 VAL MG1 1 31 ARG H . . 4.220 3.586 3.159 3.761 . 0 0 "[ . 1 . 2]" 2
65 1 30 VAL MG1 1 33 HIS HD2 . . 4.250 3.031 2.708 3.402 . 0 0 "[ . 1 . 2]" 2
66 1 30 VAL MG1 1 31 ARG HA . . 4.000 3.664 3.432 3.788 . 0 0 "[ . 1 . 2]" 2
67 1 30 VAL MG1 1 33 HIS HB2 . . 4.460 3.737 3.401 4.013 . 0 0 "[ . 1 . 2]" 2
68 1 28 TYR QD 1 29 HIS HA . . 5.200 4.096 3.410 4.819 . 0 0 "[ . 1 . 2]" 2
69 1 26 MET HA 1 29 HIS HB2 . . 4.370 3.969 3.738 4.341 . 0 0 "[ . 1 . 2]" 2
70 1 20 PHE HZ 1 29 HIS HB3 . . 3.940 3.243 2.749 3.705 . 0 0 "[ . 1 . 2]" 2
71 1 20 PHE QE 1 29 HIS HB3 . . 4.430 3.497 3.175 3.773 . 0 0 "[ . 1 . 2]" 2
72 1 20 PHE QE 1 29 HIS HB2 . . 4.130 3.553 3.143 3.827 . 0 0 "[ . 1 . 2]" 2
73 1 29 HIS H 1 29 HIS HB2 . . 3.310 2.872 2.789 2.941 . 0 0 "[ . 1 . 2]" 2
74 1 29 HIS HB2 1 30 VAL H . . 3.850 3.759 3.658 3.797 . 0 0 "[ . 1 . 2]" 2
75 1 28 TYR HA 1 28 TYR QD . . 3.540 2.583 2.031 3.018 . 0 0 "[ . 1 . 2]" 2
76 1 27 SER HA 1 30 VAL MG1 . . 4.590 4.319 3.976 4.521 . 0 0 "[ . 1 . 2]" 2
77 1 27 SER HA 1 30 VAL HB . . 3.680 2.984 2.536 3.252 . 0 0 "[ . 1 . 2]" 2
78 1 27 SER HA 1 30 VAL H . . 4.340 3.827 3.425 4.092 . 0 0 "[ . 1 . 2]" 2
79 1 27 SER QB 1 28 TYR H . . 4.020 2.951 2.268 3.596 . 0 0 "[ . 1 . 2]" 2
80 1 26 MET HA 1 29 HIS HB3 . . 3.270 2.771 2.532 3.224 . 0 0 "[ . 1 . 2]" 2
81 1 20 PHE QE 1 26 MET HA . . 4.390 3.649 3.017 4.143 . 0 0 "[ . 1 . 2]" 2
82 1 26 MET HA 1 29 HIS H . . 4.180 3.369 3.168 3.641 . 0 0 "[ . 1 . 2]" 2
83 1 26 MET HA 1 30 VAL H . . 4.450 3.561 3.286 3.937 . 0 0 "[ . 1 . 2]" 2
84 1 26 MET H 1 26 MET HG2 . . 3.810 3.206 3.174 3.281 . 0 0 "[ . 1 . 2]" 2
85 1 26 MET H 1 26 MET HG3 . . 3.810 2.133 1.990 2.471 . 0 0 "[ . 1 . 2]" 2
86 1 23 LYS HA 1 26 MET HG3 . . 4.420 2.481 2.239 2.841 . 0 0 "[ . 1 . 2]" 2
87 1 11 TYR HB3 1 26 MET HG3 . . 4.380 3.732 3.616 3.887 . 0 0 "[ . 1 . 2]" 2
88 1 23 LYS HA 1 26 MET HG2 . . 4.420 2.134 2.005 2.243 . 0 0 "[ . 1 . 2]" 2
89 1 11 TYR HB3 1 26 MET ME . . 3.510 2.368 1.955 3.091 . 0 0 "[ . 1 . 2]" 2
90 1 26 MET ME 1 27 SER QB . . 4.440 3.310 2.790 4.275 . 0 0 "[ . 1 . 2]" 2
91 1 26 MET ME 1 27 SER HA . . 4.320 4.131 3.798 4.321 0.001 7 0 "[ . 1 . 2]" 2
92 1 11 TYR QD 1 26 MET ME . . 3.850 2.112 1.907 2.398 . 0 0 "[ . 1 . 2]" 2
93 1 26 MET ME 1 27 SER H . . 4.600 3.881 3.601 4.263 . 0 0 "[ . 1 . 2]" 2
94 1 12 SER H 1 26 MET ME . . 5.210 4.461 2.780 5.090 . 0 0 "[ . 1 . 2]" 2
95 1 23 LYS HG2 1 26 MET ME . . 4.040 2.375 1.915 4.053 0.013 8 0 "[ . 1 . 2]" 2
96 1 23 LYS HG3 1 26 MET ME . . 4.040 2.443 1.926 4.052 0.012 8 0 "[ . 1 . 2]" 2
97 1 25 ARG HA 1 25 ARG HG2 . . 4.150 3.061 2.184 3.742 . 0 0 "[ . 1 . 2]" 2
98 1 25 ARG HA 1 28 TYR QB . . 3.340 3.047 2.562 3.289 . 0 0 "[ . 1 . 2]" 2
99 1 25 ARG HA 1 25 ARG QD . . 3.600 2.661 1.988 3.583 . 0 0 "[ . 1 . 2]" 2
100 1 25 ARG HA 1 28 TYR H . . 4.210 3.489 3.275 3.856 . 0 0 "[ . 1 . 2]" 2
101 1 25 ARG HB3 1 26 MET H . . 4.000 3.184 2.499 3.927 . 0 0 "[ . 1 . 2]" 2
102 1 25 ARG HA 1 25 ARG HG3 . . 4.150 3.189 2.236 3.839 . 0 0 "[ . 1 . 2]" 2
103 1 25 ARG H 1 25 ARG HG3 . . 4.760 3.904 2.506 4.524 . 0 0 "[ . 1 . 2]" 2
104 1 25 ARG H 1 25 ARG HG2 . . 4.760 3.506 2.085 4.687 . 0 0 "[ . 1 . 2]" 2
105 1 24 ASP HA 1 27 SER H . . 4.720 3.651 3.476 3.886 . 0 0 "[ . 1 . 2]" 2
106 1 24 ASP HA 1 27 SER QB . . 3.530 3.052 2.733 3.529 . 0 0 "[ . 1 . 2]" 2
107 1 23 LYS HA 1 27 SER H . . 4.770 4.434 4.020 4.746 . 0 0 "[ . 1 . 2]" 2
108 1 23 LYS HA 1 26 MET H . . 4.170 3.762 3.600 4.133 . 0 0 "[ . 1 . 2]" 2
109 1 11 TYR QD 1 23 LYS HA . . 4.270 3.516 3.186 3.815 . 0 0 "[ . 1 . 2]" 2
110 1 23 LYS HA 1 26 MET ME . . 3.160 2.178 2.005 2.468 . 0 0 "[ . 1 . 2]" 2
111 1 22 ARG HB3 1 25 ARG H . . 4.180 2.219 1.953 2.433 . 0 0 "[ . 1 . 2]" 2
112 1 11 TYR QD 1 21 LYS HA . . 4.460 4.319 3.532 4.462 0.002 9 0 "[ . 1 . 2]" 2
113 1 21 LYS HB2 1 22 ARG H . . 4.200 3.312 2.502 3.994 . 0 0 "[ . 1 . 2]" 2
114 1 9 LYS QD 1 20 PHE HA . . 5.100 4.698 3.810 5.100 . 2 0 "[ . 1 . 2]" 2
115 1 20 PHE HA 1 20 PHE QD . . 4.070 2.989 2.891 3.061 . 0 0 "[ . 1 . 2]" 2
116 1 20 PHE HB2 1 26 MET HB2 . . 3.400 2.976 2.645 3.221 . 0 0 "[ . 1 . 2]" 2
117 1 20 PHE HB2 1 26 MET HB3 . . 4.020 2.409 2.181 2.660 . 0 0 "[ . 1 . 2]" 2
118 1 20 PHE H 1 20 PHE HB2 . . 3.640 2.733 2.629 2.835 . 0 0 "[ . 1 . 2]" 2
119 1 20 PHE H 1 20 PHE HB3 . . 4.170 3.773 3.663 3.860 . 0 0 "[ . 1 . 2]" 2
120 1 20 PHE HB3 1 22 ARG H . . 3.570 3.066 2.985 3.181 . 0 0 "[ . 1 . 2]" 2
121 1 20 PHE HB3 1 26 MET HB3 . . 3.980 2.188 2.000 2.326 . 0 0 "[ . 1 . 2]" 2
122 1 20 PHE HB3 1 26 MET HB2 . . 3.780 3.607 3.294 3.780 . 0 0 "[ . 1 . 2]" 2
123 1 19 ARG HA 1 20 PHE H . . 2.950 2.402 2.362 2.445 . 0 0 "[ . 1 . 2]" 2
124 1 13 CYS H 1 19 ARG HA . . 4.290 2.599 2.398 2.900 . 0 0 "[ . 1 . 2]" 2
125 1 19 ARG H 1 19 ARG HB2 . . 4.080 2.304 2.239 2.471 . 0 0 "[ . 1 . 2]" 2
126 1 19 ARG H 1 19 ARG HB3 . . 4.080 3.557 3.526 3.641 . 0 0 "[ . 1 . 2]" 2
127 1 19 ARG HA 1 19 ARG HG3 . . 3.950 2.962 2.536 3.364 . 0 0 "[ . 1 . 2]" 2
128 1 12 SER HB2 1 19 ARG HG2 . . 3.920 2.830 2.146 3.919 . 0 0 "[ . 1 . 2]" 2
129 1 19 ARG HA 1 19 ARG HG2 . . 3.570 2.438 2.299 2.728 . 0 0 "[ . 1 . 2]" 2
130 1 19 ARG H 1 19 ARG HG2 . . 4.230 3.737 3.220 4.113 . 0 0 "[ . 1 . 2]" 2
131 1 18 LEU HA 1 19 ARG H . . 2.670 2.155 2.141 2.179 . 0 0 "[ . 1 . 2]" 2
132 1 18 LEU HA 1 19 ARG HG3 . . 4.540 4.383 3.921 4.540 0.000 15 0 "[ . 1 . 2]" 2
133 1 18 LEU HA 1 18 LEU MD1 . . 3.870 2.566 2.013 3.600 . 0 0 "[ . 1 . 2]" 2
134 1 18 LEU HB2 1 20 PHE QE . . 4.310 4.060 3.850 4.311 0.001 2 0 "[ . 1 . 2]" 2
135 1 18 LEU HB2 1 19 ARG H . . 4.600 4.477 4.272 4.538 . 0 0 "[ . 1 . 2]" 2
136 1 18 LEU H 1 18 LEU HB2 . . 3.290 3.287 3.271 3.295 0.005 6 0 "[ . 1 . 2]" 2
137 1 18 LEU H 1 18 LEU HB3 . . 3.590 3.193 3.175 3.206 . 0 0 "[ . 1 . 2]" 2
138 1 18 LEU HB3 1 19 ARG H . . 4.540 4.194 3.903 4.280 . 0 0 "[ . 1 . 2]" 2
139 1 18 LEU HA 1 18 LEU HG . . 4.260 2.607 2.342 2.820 . 0 0 "[ . 1 . 2]" 2
140 1 18 LEU HG 1 20 PHE QE . . 4.590 3.711 3.256 4.590 . 12 0 "[ . 1 . 2]" 2
141 1 18 LEU HG 1 19 ARG H . . 4.410 3.254 2.517 3.635 . 0 0 "[ . 1 . 2]" 2
142 1 18 LEU H 1 18 LEU HG . . 4.850 4.719 4.700 4.758 . 0 0 "[ . 1 . 2]" 2
143 1 18 LEU HA 1 18 LEU MD2 . . 3.870 3.746 3.148 3.864 . 0 0 "[ . 1 . 2]" 2
144 1 15 VAL MG1 1 16 CYS HA . . 4.190 3.820 3.754 3.961 . 0 0 "[ . 1 . 2]" 2
145 1 15 VAL MG1 1 16 CYS HB3 . . 3.820 3.311 3.236 3.453 . 0 0 "[ . 1 . 2]" 2
146 1 16 CYS H 1 16 CYS HB3 . . 3.920 2.914 2.905 2.946 . 0 0 "[ . 1 . 2]" 2
147 1 16 CYS HB2 1 33 HIS HE1 . . 3.840 3.382 3.206 3.650 . 0 0 "[ . 1 . 2]" 2
148 1 15 VAL MG1 1 16 CYS HB2 . . 4.880 4.713 4.652 4.854 . 0 0 "[ . 1 . 2]" 2
149 1 15 VAL HA 1 15 VAL MG1 . . 3.010 2.302 2.215 2.322 . 0 0 "[ . 1 . 2]" 2
150 1 15 VAL HA 1 15 VAL MG2 . . 3.060 2.338 2.280 2.418 . 0 0 "[ . 1 . 2]" 2
151 1 15 VAL HB 1 16 CYS H . . 3.220 2.562 2.477 2.610 . 0 0 "[ . 1 . 2]" 2
152 1 15 VAL H 1 15 VAL HB . . 3.230 2.541 2.524 2.636 . 0 0 "[ . 1 . 2]" 2
153 1 15 VAL H 1 15 VAL MG2 . . 3.180 2.171 1.975 2.330 . 0 0 "[ . 1 . 2]" 2
154 1 15 VAL MG2 1 16 CYS H . . 4.410 3.799 3.649 3.829 . 0 0 "[ . 1 . 2]" 2
155 1 15 VAL MG2 1 33 HIS HD2 . . 3.840 3.613 3.137 3.843 0.003 4 0 "[ . 1 . 2]" 2
156 1 14 PRO HD2 1 15 VAL MG2 . . 4.170 3.220 3.031 3.372 . 0 0 "[ . 1 . 2]" 2
157 1 15 VAL MG2 1 33 HIS HB2 . . 3.840 3.372 2.714 3.723 . 0 0 "[ . 1 . 2]" 2
158 1 14 PRO HG2 1 15 VAL MG2 . . 3.370 3.060 2.926 3.131 . 0 0 "[ . 1 . 2]" 2
159 1 15 VAL MG1 1 16 CYS H . . 4.060 3.462 3.417 3.543 . 0 0 "[ . 1 . 2]" 2
160 1 15 VAL MG1 1 33 HIS HE1 . . 4.630 4.629 4.620 4.634 0.004 4 0 "[ . 1 . 2]" 2
161 1 15 VAL MG1 1 33 HIS HB3 . . 3.870 2.332 1.895 2.664 . 0 0 "[ . 1 . 2]" 2
162 1 14 PRO HD2 1 30 VAL MG1 . . 4.170 3.433 3.385 3.490 . 0 0 "[ . 1 . 2]" 2
163 1 14 PRO HD2 1 30 VAL MG2 . . 3.520 3.504 3.471 3.525 0.005 11 0 "[ . 1 . 2]" 2
164 1 14 PRO HD3 1 30 VAL MG2 . . 4.610 4.452 4.399 4.531 . 0 0 "[ . 1 . 2]" 2
165 1 14 PRO HD2 1 15 VAL H . . 3.950 2.814 2.776 2.837 . 0 0 "[ . 1 . 2]" 2
166 1 14 PRO HD3 1 15 VAL H . . 4.440 3.931 3.911 3.943 . 0 0 "[ . 1 . 2]" 2
167 1 13 CYS HB2 1 18 LEU HB3 . . 4.060 3.465 3.344 3.601 . 0 0 "[ . 1 . 2]" 2
168 1 13 CYS HB2 1 30 VAL MG2 . . 4.130 2.384 2.243 2.558 . 0 0 "[ . 1 . 2]" 2
169 1 13 CYS HB2 1 14 PRO HD2 . . 4.580 4.583 4.555 4.593 0.013 5 0 "[ . 1 . 2]" 2
170 1 13 CYS HB2 1 20 PHE QE . . 3.560 2.584 2.130 3.110 . 0 0 "[ . 1 . 2]" 2
171 1 13 CYS HB2 1 29 HIS HD2 . . 3.190 2.421 2.280 2.644 . 0 0 "[ . 1 . 2]" 2
172 1 13 CYS HB2 1 18 LEU H . . 4.320 4.320 4.315 4.323 0.003 16 0 "[ . 1 . 2]" 2
173 1 13 CYS H 1 13 CYS HB2 . . 3.200 2.872 2.814 2.974 . 0 0 "[ . 1 . 2]" 2
174 1 13 CYS H 1 13 CYS HB3 . . 3.130 2.727 2.666 2.818 . 0 0 "[ . 1 . 2]" 2
175 1 13 CYS HB3 1 15 VAL H . . 4.650 4.466 4.386 4.532 . 0 0 "[ . 1 . 2]" 2
176 1 13 CYS HB3 1 16 CYS H . . 4.080 4.014 3.931 4.078 . 0 0 "[ . 1 . 2]" 2
177 1 13 CYS HB3 1 18 LEU H . . 3.320 2.710 2.684 2.737 . 0 0 "[ . 1 . 2]" 2
178 1 13 CYS HB3 1 29 HIS HD2 . . 4.000 3.265 3.088 3.504 . 0 0 "[ . 1 . 2]" 2
179 1 13 CYS HB3 1 20 PHE QE . . 4.390 2.953 2.602 3.501 . 0 0 "[ . 1 . 2]" 2
180 1 13 CYS HB3 1 18 LEU HB3 . . 4.410 2.400 2.285 2.549 . 0 0 "[ . 1 . 2]" 2
181 1 12 SER HA 1 19 ARG HG2 . . 4.100 4.036 3.693 4.101 0.001 16 0 "[ . 1 . 2]" 2
182 1 12 SER HA 1 13 CYS HB2 . . 4.580 4.221 4.160 4.269 . 0 0 "[ . 1 . 2]" 2
183 1 12 SER HA 1 20 PHE QD . . 4.160 3.019 2.542 3.706 . 0 0 "[ . 1 . 2]" 2
184 1 12 SER HA 1 20 PHE H . . 4.270 2.530 2.165 3.155 . 0 0 "[ . 1 . 2]" 2
185 1 12 SER HA 1 13 CYS H . . 2.790 2.479 2.332 2.593 . 0 0 "[ . 1 . 2]" 2
186 1 12 SER HB3 1 19 ARG HG2 . . 3.920 2.931 2.018 3.917 . 0 0 "[ . 1 . 2]" 2
187 1 12 SER H 1 12 SER HB2 . . 4.150 3.681 2.575 4.011 . 0 0 "[ . 1 . 2]" 2
188 1 12 SER H 1 12 SER HB3 . . 4.150 3.303 2.676 3.741 . 0 0 "[ . 1 . 2]" 2
189 1 12 SER HB2 1 13 CYS H . . 4.270 2.636 2.048 3.711 . 0 0 "[ . 1 . 2]" 2
190 1 12 SER HB3 1 13 CYS H . . 4.270 3.515 2.272 3.999 . 0 0 "[ . 1 . 2]" 2
191 1 11 TYR HA 1 12 SER H . . 3.440 2.218 2.138 2.458 . 0 0 "[ . 1 . 2]" 2
192 1 11 TYR HA 1 11 TYR QD . . 3.770 2.432 2.169 2.687 . 0 0 "[ . 1 . 2]" 2
193 1 11 TYR HB3 1 26 MET HB2 . . 4.040 3.612 3.031 3.918 . 0 0 "[ . 1 . 2]" 2
194 1 11 TYR HB3 1 26 MET HG2 . . 4.380 2.056 1.997 2.259 . 0 0 "[ . 1 . 2]" 2
195 1 11 TYR HB3 1 26 MET HB3 . . 4.090 3.545 3.037 3.904 . 0 0 "[ . 1 . 2]" 2
196 1 11 TYR H 1 11 TYR HB3 . . 4.180 3.823 3.701 3.923 . 0 0 "[ . 1 . 2]" 2
197 1 11 TYR HB2 1 20 PHE H . . 4.790 4.586 4.194 4.783 . 0 0 "[ . 1 . 2]" 2
198 1 11 TYR H 1 11 TYR HB2 . . 3.550 2.803 2.624 2.941 . 0 0 "[ . 1 . 2]" 2
199 1 11 TYR HB2 1 26 MET HB3 . . 4.270 4.107 3.602 4.274 0.004 8 0 "[ . 1 . 2]" 2
200 1 11 TYR HB2 1 26 MET ME . . 4.750 3.662 3.316 4.397 . 0 0 "[ . 1 . 2]" 2
201 1 10 PRO HG2 1 11 TYR HB2 . . 4.820 4.122 3.846 4.476 . 0 0 "[ . 1 . 2]" 2
202 1 11 TYR HB2 1 26 MET HB2 . . 4.980 4.675 4.101 4.982 0.002 6 0 "[ . 1 . 2]" 2
203 1 10 PRO HA 1 11 TYR H . . 3.470 3.443 3.390 3.470 . 0 0 "[ . 1 . 2]" 2
204 1 10 PRO QD 1 11 TYR H . . 3.780 2.684 2.645 2.772 . 0 0 "[ . 1 . 2]" 2
205 1 9 LYS HA 1 9 LYS HG2 . . 4.080 2.643 2.204 3.644 . 0 0 "[ . 1 . 2]" 2
206 1 9 LYS HA 1 10 PRO QD . . 2.810 2.091 2.020 2.157 . 0 0 "[ . 1 . 2]" 2
207 1 22 ARG H 1 22 ARG QG . . 3.990 3.026 2.583 3.549 . 0 0 "[ . 1 . 2]" 2
208 1 26 MET HB2 1 27 SER H . . 4.790 3.904 3.821 3.983 . 0 0 "[ . 1 . 2]" 2
209 1 23 LYS HA 1 26 MET HB2 . . 4.840 4.705 4.599 4.809 . 0 0 "[ . 1 . 2]" 2
210 1 23 LYS HA 1 26 MET HB3 . . 4.050 3.995 3.736 4.050 . 3 0 "[ . 1 . 2]" 2
211 1 26 MET H 1 26 MET HB3 . . 3.760 2.557 2.401 2.643 . 0 0 "[ . 1 . 2]" 2
212 1 26 MET HB3 1 27 SER H . . 4.260 4.033 3.905 4.082 . 0 0 "[ . 1 . 2]" 2
213 1 11 TYR QE 1 23 LYS HG3 . . 4.570 3.031 2.613 4.582 0.012 8 0 "[ . 1 . 2]" 2
214 1 10 PRO HG2 1 11 TYR QD . . 3.940 2.990 2.385 3.466 . 0 0 "[ . 1 . 2]" 2
215 1 10 PRO QD 1 11 TYR QD . . 4.250 4.016 3.566 4.250 . 0 0 "[ . 1 . 2]" 2
216 1 11 TYR H 1 11 TYR QD . . 3.850 3.375 3.112 3.525 . 0 0 "[ . 1 . 2]" 2
217 1 11 TYR QE 1 23 LYS HG2 . . 4.570 4.102 3.132 4.489 . 0 0 "[ . 1 . 2]" 2
218 1 10 PRO HG2 1 11 TYR QE . . 3.730 3.240 2.890 3.457 . 0 0 "[ . 1 . 2]" 2
219 1 20 PHE QD 1 26 MET HB2 . . 3.770 3.679 3.108 3.770 . 0 0 "[ . 1 . 2]" 2
220 1 20 PHE QD 1 26 MET HB3 . . 3.790 3.226 2.582 3.515 . 0 0 "[ . 1 . 2]" 2
221 1 19 ARG HA 1 20 PHE QD . . 3.930 3.331 3.124 3.522 . 0 0 "[ . 1 . 2]" 2
222 1 20 PHE H 1 20 PHE QD . . 3.490 3.409 3.212 3.495 0.005 5 0 "[ . 1 . 2]" 2
223 1 18 LEU HB3 1 20 PHE QE . . 3.910 2.394 2.148 2.664 . 0 0 "[ . 1 . 2]" 2
224 1 20 PHE HZ 1 29 HIS HB2 . . 3.670 3.113 2.534 3.569 . 0 0 "[ . 1 . 2]" 2
225 1 15 VAL HB 1 33 HIS HD2 . . 3.740 3.041 2.485 3.433 . 0 0 "[ . 1 . 2]" 2
226 1 30 VAL MG2 1 33 HIS HD2 . . 4.210 3.857 3.644 4.085 . 0 0 "[ . 1 . 2]" 2
227 1 33 HIS HB2 1 33 HIS HD2 . . 3.400 2.707 2.689 2.750 . 0 0 "[ . 1 . 2]" 2
228 1 29 HIS HB3 1 29 HIS HD2 . . 3.750 2.721 2.712 2.761 . 0 0 "[ . 1 . 2]" 2
229 1 29 HIS HD2 1 30 VAL MG1 . . 4.960 4.776 4.603 4.918 . 0 0 "[ . 1 . 2]" 2
230 1 29 HIS HD2 1 30 VAL H . . 4.510 3.357 3.101 3.521 . 0 0 "[ . 1 . 2]" 2
231 1 33 HIS H 1 33 HIS HD2 . . 4.440 3.104 2.737 3.488 . 0 0 "[ . 1 . 2]" 2
232 1 15 VAL MG1 1 33 HIS HD2 . . 4.490 3.521 3.112 4.017 . 0 0 "[ . 1 . 2]" 2
233 1 13 CYS H 1 20 PHE QE . . 4.800 4.304 3.876 4.798 . 0 0 "[ . 1 . 2]" 2
234 1 10 PRO QD 1 11 TYR QE . . 5.010 4.653 4.044 5.005 . 0 0 "[ . 1 . 2]" 2
235 1 16 CYS HB3 1 33 HIS HE1 . . 3.340 2.696 2.552 2.916 . 0 0 "[ . 1 . 2]" 2
236 1 18 LEU MD1 1 29 HIS HE1 . . 5.040 4.832 3.631 5.043 0.003 3 0 "[ . 1 . 2]" 2
237 1 18 LEU MD2 1 29 HIS HE1 . . 5.040 3.615 2.939 5.017 . 0 0 "[ . 1 . 2]" 2
238 1 11 TYR QE 1 23 LYS HA . . 4.530 4.336 3.713 4.532 0.002 11 0 "[ . 1 . 2]" 2
239 1 13 CYS HB3 1 17 GLY H . . 3.670 3.568 3.524 3.603 . 0 0 "[ . 1 . 2]" 2
240 1 21 LYS HA 1 21 LYS QD . . 4.360 3.259 1.999 4.264 . 0 0 "[ . 1 . 2]" 2
241 1 9 LYS HA 1 9 LYS HG3 . . 4.080 2.917 2.447 3.569 . 0 0 "[ . 1 . 2]" 2
242 1 14 PRO HD3 1 30 VAL MG1 . . 4.840 4.838 4.799 4.848 0.008 9 0 "[ . 1 . 2]" 2
243 1 9 LYS HA 1 9 LYS QG . . 3.300 2.282 2.159 2.418 . 0 0 "[ . 1 . 2]" 2
244 1 9 LYS QB 1 20 PHE H . . 4.360 4.161 3.750 4.364 0.004 5 0 "[ . 1 . 2]" 2
245 1 9 LYS QG 1 10 PRO QD . . 3.830 3.062 1.961 3.842 0.012 6 0 "[ . 1 . 2]" 2
246 1 9 LYS QG 1 11 TYR H . . 5.150 4.126 2.990 4.805 . 0 0 "[ . 1 . 2]" 2
247 1 10 PRO QB 1 11 TYR H . . 4.060 3.464 3.396 3.580 . 0 0 "[ . 1 . 2]" 2
248 1 10 PRO QB 1 11 TYR QD . . 4.590 3.544 3.299 3.870 . 0 0 "[ . 1 . 2]" 2
249 1 10 PRO QB 1 11 TYR QE . . 4.480 3.384 3.075 3.860 . 0 0 "[ . 1 . 2]" 2
250 1 11 TYR HB3 1 26 MET QG . . 3.670 2.046 1.989 2.245 . 0 0 "[ . 1 . 2]" 2
251 1 11 TYR QD 1 23 LYS QG . . 4.120 3.253 2.830 3.940 . 0 0 "[ . 1 . 2]" 2
252 1 11 TYR QE 1 23 LYS QG . . 3.700 2.878 2.585 3.248 . 0 0 "[ . 1 . 2]" 2
253 1 12 SER HA 1 19 ARG QB . . 4.180 4.086 3.859 4.183 0.003 19 0 "[ . 1 . 2]" 2
254 1 12 SER QB 1 13 CYS H . . 3.750 2.453 2.034 3.226 . 0 0 "[ . 1 . 2]" 2
255 1 12 SER QB 1 19 ARG HA . . 4.190 2.437 1.971 3.257 . 0 0 "[ . 1 . 2]" 2
256 1 18 LEU H 1 18 LEU QD . . 5.030 4.081 4.022 4.123 . 0 0 "[ . 1 . 2]" 2
257 1 18 LEU HA 1 18 LEU QD . . 3.210 2.453 2.007 2.972 . 0 0 "[ . 1 . 2]" 2
258 1 18 LEU QD 1 19 ARG H . . 4.150 3.530 3.211 3.782 . 0 0 "[ . 1 . 2]" 2
259 1 18 LEU QD 1 20 PHE QE . . 4.210 2.147 1.946 2.436 . 0 0 "[ . 1 . 2]" 2
260 1 18 LEU QD 1 20 PHE HZ . . 3.820 2.342 1.930 3.091 . 0 0 "[ . 1 . 2]" 2
261 1 18 LEU QD 1 29 HIS HE1 . . 3.730 3.375 2.920 3.730 0.000 5 0 "[ . 1 . 2]" 2
262 1 19 ARG H 1 19 ARG QB . . 3.200 2.276 2.216 2.433 . 0 0 "[ . 1 . 2]" 2
263 1 19 ARG QB 1 19 ARG QD . . 3.260 2.152 2.048 2.339 . 0 0 "[ . 1 . 2]" 2
264 1 19 ARG QB 1 20 PHE H . . 3.690 2.418 2.328 2.530 . 0 0 "[ . 1 . 2]" 2
265 1 21 LYS HA 1 21 LYS QG . . 3.570 2.558 2.186 3.330 . 0 0 "[ . 1 . 2]" 2
266 1 21 LYS QB 1 22 ARG H . . 3.510 2.774 2.442 3.504 . 0 0 "[ . 1 . 2]" 2
267 1 22 ARG H 1 22 ARG QB . . 3.560 2.273 2.235 2.395 . 0 0 "[ . 1 . 2]" 2
268 1 22 ARG QB 1 22 ARG QD . . 3.280 2.267 2.069 2.754 . 0 0 "[ . 1 . 2]" 2
269 1 22 ARG QB 1 25 ARG H . . 3.570 2.163 1.932 2.308 . 0 0 "[ . 1 . 2]" 2
270 1 23 LYS HA 1 23 LYS QG . . 3.470 2.487 2.220 3.117 . 0 0 "[ . 1 . 2]" 2
271 1 23 LYS HA 1 26 MET QG . . 3.870 2.008 1.936 2.098 . 0 0 "[ . 1 . 2]" 2
272 1 25 ARG H 1 25 ARG QB . . 3.240 2.334 2.160 2.559 . 0 0 "[ . 1 . 2]" 2
273 1 25 ARG H 1 25 ARG QG . . 4.080 3.154 2.069 4.076 . 0 0 "[ . 1 . 2]" 2
274 1 25 ARG HA 1 25 ARG QG . . 3.370 2.550 2.163 3.041 . 0 0 "[ . 1 . 2]" 2
275 1 25 ARG QB 1 26 MET H . . 3.350 2.597 2.386 2.804 . 0 0 "[ . 1 . 2]" 2
276 1 31 ARG H 1 31 ARG QG . . 2.990 2.550 1.941 2.951 . 0 0 "[ . 1 . 2]" 2
277 1 31 ARG QB 1 32 SER H . . 3.920 2.870 2.701 3.426 . 0 0 "[ . 1 . 2]" 2
278 1 31 ARG QB 1 32 SER HA . . 4.280 3.932 3.870 4.296 0.016 7 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 4
_Distance_constraint_stats_list.Viol_count 80
_Distance_constraint_stats_list.Viol_total 1725.336
_Distance_constraint_stats_list.Viol_max 1.444
_Distance_constraint_stats_list.Viol_rms 0.1886
_Distance_constraint_stats_list.Viol_average_all_restraints 1.0783
_Distance_constraint_stats_list.Viol_average_violations_only 1.0783
_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 24 ASP 86.267 1.444 20 20 [********-**********+]
1 28 TYR 86.267 1.444 20 20 [********-**********+]
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 24 ASP O 1 28 TYR H . . 1.700 2.854 2.407 3.144 1.444 20 20 [********-**********+] 3
2 1 24 ASP C 1 28 TYR H . . 2.600 3.722 3.450 3.915 1.315 6 20 [*****+***********-**] 3
3 1 24 ASP O 1 28 TYR N . . 2.600 3.644 3.143 3.979 1.379 6 20 [*****+**-***********] 3
4 1 24 ASP C 1 28 TYR N . . 3.600 4.593 4.293 4.863 1.263 6 20 [*****+**-***********] 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 2
_Distance_constraint_stats_list.Viol_count 40
_Distance_constraint_stats_list.Viol_total 562.489
_Distance_constraint_stats_list.Viol_max 1.053
_Distance_constraint_stats_list.Viol_rms 0.1391
_Distance_constraint_stats_list.Viol_average_all_restraints 0.7031
_Distance_constraint_stats_list.Viol_average_violations_only 0.7031
_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 21 LYS 15.034 0.834 13 20 [********-***+*******]
1 22 ARG 15.034 0.834 13 20 [********-***+*******]
1 26 MET 13.090 1.053 19 20 [****-*************+*]
1 28 TYR 13.090 1.053 19 20 [****-*************+*]
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 21 LYS N 1 22 ARG N . . 2.000 2.752 2.700 2.834 0.834 13 20 [********-***+*******] 4
2 1 26 MET HA 1 28 TYR N . . 4.000 4.655 4.505 5.053 1.053 19 20 [****-*************+*] 4
stop_
save_
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