NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
655923 |
6xyi   |
34486 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6xyi
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 9
_Distance_constraint_stats_list.Viol_count 57
_Distance_constraint_stats_list.Viol_total 60.790
_Distance_constraint_stats_list.Viol_max 0.143
_Distance_constraint_stats_list.Viol_rms 0.0547
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0675
_Distance_constraint_stats_list.Viol_average_violations_only 0.1066
_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 2.210 0.143 7 0 "[ . 1]"
1 9 CYS 1.813 0.128 2 0 "[ . 1]"
1 16 CYS 2.056 0.133 10 0 "[ . 1]"
1 17 CYS 2.210 0.143 7 0 "[ . 1]"
1 22 CYS 1.813 0.128 2 0 "[ . 1]"
1 37 CYS 2.056 0.133 10 0 "[ . 1]"
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 SG 1 17 CYS SG . . 2.000 1.983 1.967 1.991 . 0 0 "[ . 1]" 1
2 1 2 CYS SG 1 17 CYS CB . . 3.000 3.120 3.107 3.143 0.143 7 0 "[ . 1]" 1
3 1 2 CYS CB 1 17 CYS SG . . 3.000 3.101 3.082 3.120 0.120 6 0 "[ . 1]" 1
4 1 9 CYS SG 1 22 CYS SG . . 2.000 1.992 1.984 1.998 . 0 0 "[ . 1]" 1
5 1 9 CYS SG 1 22 CYS CB . . 3.000 3.066 2.994 3.115 0.115 7 0 "[ . 1]" 1
6 1 9 CYS CB 1 22 CYS SG . . 3.000 3.115 3.106 3.128 0.128 2 0 "[ . 1]" 1
7 1 16 CYS SG 1 37 CYS SG . . 2.000 1.986 1.975 1.996 . 0 0 "[ . 1]" 1
8 1 16 CYS SG 1 37 CYS CB . . 3.000 3.117 3.098 3.133 0.133 10 0 "[ . 1]" 1
9 1 16 CYS CB 1 37 CYS SG . . 3.000 3.088 2.998 3.125 0.125 2 0 "[ . 1]" 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 340
_Distance_constraint_stats_list.Viol_count 651
_Distance_constraint_stats_list.Viol_total 644.895
_Distance_constraint_stats_list.Viol_max 1.165
_Distance_constraint_stats_list.Viol_rms 0.0635
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0190
_Distance_constraint_stats_list.Viol_average_violations_only 0.0991
_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 2 CYS 1.045 0.160 7 0 "[ . 1]"
1 3 LYS 1.232 0.160 7 0 "[ . 1]"
1 4 LYS 6.333 0.262 6 0 "[ . 1]"
1 5 LEU 4.752 0.146 5 0 "[ . 1]"
1 6 ASN 6.365 0.580 2 2 "[ + .- 1]"
1 7 SER 0.894 0.163 8 0 "[ . 1]"
1 8 TYR 6.441 0.236 10 0 "[ . 1]"
1 9 CYS 2.105 0.139 3 0 "[ . 1]"
1 10 THR 0.000 0.000 . 0 "[ . 1]"
1 11 ARG 5.830 0.626 9 6 "[ -* **+*]"
1 12 GLN 8.286 0.626 9 6 "[ -* **+*]"
1 13 HIS 3.709 0.327 6 0 "[ . 1]"
1 14 ARG 1.245 0.327 6 0 "[ . 1]"
1 15 GLU 0.833 0.139 3 0 "[ . 1]"
1 16 CYS 5.520 0.255 6 0 "[ . 1]"
1 17 CYS 7.098 0.262 6 0 "[ . 1]"
1 18 HIS 4.518 1.165 6 3 "[ .+*- 1]"
1 19 GLY 3.719 1.165 6 3 "[ .+*- 1]"
1 20 LEU 4.753 0.255 6 0 "[ . 1]"
1 21 VAL 4.656 0.163 8 0 "[ . 1]"
1 22 CYS 0.464 0.079 5 0 "[ . 1]"
1 23 ARG 0.000 0.000 . 0 "[ . 1]"
1 24 ARG 3.663 0.315 1 0 "[ . 1]"
1 25 PRO 0.942 0.172 2 0 "[ . 1]"
1 26 ASP 1.860 0.243 9 0 "[ . 1]"
1 27 TYR 0.023 0.023 4 0 "[ . 1]"
1 28 GLY 1.185 0.243 9 0 "[ . 1]"
1 29 ILE 0.924 0.237 4 0 "[ . 1]"
1 30 GLY 1.058 0.237 4 0 "[ . 1]"
1 31 ARG 0.134 0.071 9 0 "[ . 1]"
1 32 GLY 0.000 0.000 . 0 "[ . 1]"
1 33 ILE 0.052 0.029 5 0 "[ . 1]"
1 34 LEU 1.167 0.103 4 0 "[ . 1]"
1 35 TRP 2.261 0.198 10 0 "[ . 1]"
1 36 LYS 4.673 0.283 9 0 "[ . 1]"
1 37 CYS 4.398 0.283 9 0 "[ . 1]"
1 38 THR 0.195 0.065 6 0 "[ . 1]"
1 39 ARG 0.440 0.079 9 0 "[ . 1]"
1 40 ALA 0.439 0.100 10 0 "[ . 1]"
1 41 ARG 0.516 0.258 4 0 "[ . 1]"
1 42 LYS 0.280 0.158 6 0 "[ . 1]"
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 5 LEU MD1 1 39 ARG H . . 3.260 2.122 1.919 2.439 . 0 0 "[ . 1]" 2
2 1 5 LEU MD1 1 6 ASN H . . 3.040 2.762 2.083 3.087 0.047 2 0 "[ . 1]" 2
3 1 5 LEU MD1 1 39 ARG HE . . 4.900 3.772 3.019 4.614 . 0 0 "[ . 1]" 2
4 1 42 LYS H 1 42 LYS HB3 . . 3.690 2.910 2.399 3.603 . 0 0 "[ . 1]" 2
5 1 7 SER QB 1 8 TYR H . . 2.850 2.903 2.822 3.013 0.163 8 0 "[ . 1]" 2
6 1 3 LYS HG3 1 7 SER QB . . 3.600 3.607 3.483 3.680 0.080 7 0 "[ . 1]" 2
7 1 7 SER H 1 7 SER QB . . 2.660 2.322 2.283 2.363 . 0 0 "[ . 1]" 2
8 1 3 LYS HB3 1 7 SER QB . . 2.690 1.794 1.768 1.824 . 0 0 "[ . 1]" 2
9 1 3 LYS HB2 1 7 SER QB . . 3.220 2.759 2.621 2.831 . 0 0 "[ . 1]" 2
10 1 18 HIS HA 1 19 GLY H . . 2.400 2.574 2.159 3.565 1.165 6 3 "[ .+*- 1]" 2
11 1 18 HIS H 1 18 HIS HA . . 3.020 2.757 2.748 2.775 . 0 0 "[ . 1]" 2
12 1 38 THR HA 1 39 ARG H . . 3.470 2.217 2.188 2.288 . 0 0 "[ . 1]" 2
13 1 2 CYS HA 1 2 CYS HB2 . . 2.690 2.560 2.547 2.570 . 0 0 "[ . 1]" 2
14 1 2 CYS HA 1 3 LYS H . . 2.540 2.528 2.459 2.573 0.033 3 0 "[ . 1]" 2
15 1 2 CYS HA 1 2 CYS HB3 . . 2.690 2.359 2.352 2.369 . 0 0 "[ . 1]" 2
16 1 21 VAL MG2 1 41 ARG H . . 4.620 4.367 3.789 4.621 0.001 8 0 "[ . 1]" 2
17 1 5 LEU H 1 20 LEU MD1 . . 2.920 2.648 2.423 2.927 0.007 9 0 "[ . 1]" 2
18 1 21 VAL H 1 21 VAL MG2 . . 2.610 2.241 2.151 2.343 . 0 0 "[ . 1]" 2
19 1 21 VAL MG2 1 40 ALA H . . 4.170 2.998 2.484 3.269 . 0 0 "[ . 1]" 2
20 1 41 ARG H 1 41 ARG QD . . 4.630 4.421 3.902 4.635 0.005 9 0 "[ . 1]" 2
21 1 8 TYR H 1 8 TYR HB2 . . 2.730 2.278 2.253 2.307 . 0 0 "[ . 1]" 2
22 1 8 TYR HB2 1 8 TYR QE . . 4.540 4.421 4.383 4.508 . 0 0 "[ . 1]" 2
23 1 8 TYR HB2 1 9 CYS H . . 4.180 4.207 4.192 4.231 0.051 7 0 "[ . 1]" 2
24 1 8 TYR HB2 1 8 TYR QD . . 2.740 2.420 2.277 2.752 0.012 9 0 "[ . 1]" 2
25 1 13 HIS HA 1 13 HIS HB3 . . 2.960 2.575 2.573 2.580 . 0 0 "[ . 1]" 2
26 1 13 HIS HA 1 13 HIS HD2 . . 3.700 3.143 2.246 3.759 0.059 9 0 "[ . 1]" 2
27 1 19 GLY H 1 19 GLY HA2 . . 2.730 2.537 2.408 2.910 0.180 8 0 "[ . 1]" 2
28 1 19 GLY HA2 1 20 LEU H . . 3.590 3.458 3.133 3.510 . 0 0 "[ . 1]" 2
29 1 25 PRO HB2 1 26 ASP H . . 3.670 2.374 1.999 2.788 . 0 0 "[ . 1]" 2
30 1 25 PRO HB2 1 25 PRO HG3 . . 2.640 2.664 2.664 2.665 0.025 2 0 "[ . 1]" 2
31 1 25 PRO HB2 1 25 PRO HG2 . . 2.470 2.321 2.321 2.322 . 0 0 "[ . 1]" 2
32 1 39 ARG H 1 39 ARG HB3 . . 3.220 3.054 2.693 3.269 0.049 10 0 "[ . 1]" 2
33 1 3 LYS H 1 3 LYS QD . . 4.570 3.497 2.903 4.148 . 0 0 "[ . 1]" 2
34 1 6 ASN HA 1 36 LYS QB . . 3.090 2.667 2.440 3.142 0.052 9 0 "[ . 1]" 2
35 1 6 ASN HA 1 37 CYS H . . 4.330 3.510 3.425 3.608 . 0 0 "[ . 1]" 2
36 1 6 ASN H 1 6 ASN HA . . 2.420 2.274 2.274 2.276 . 0 0 "[ . 1]" 2
37 1 6 ASN HA 1 6 ASN HD22 . . 4.410 4.138 3.673 4.572 0.162 3 0 "[ . 1]" 2
38 1 6 ASN HA 1 7 SER H . . 3.340 2.974 2.955 2.995 . 0 0 "[ . 1]" 2
39 1 6 ASN HA 1 36 LYS QD . . 3.170 2.899 2.160 3.167 . 0 0 "[ . 1]" 2
40 1 6 ASN HA 1 6 ASN HB2 . . 2.880 3.010 2.997 3.017 0.137 6 0 "[ . 1]" 2
41 1 2 CYS HB2 1 3 LYS H . . 2.860 2.156 2.066 2.301 . 0 0 "[ . 1]" 2
42 1 2 CYS H 1 2 CYS HB2 . . 3.910 3.680 3.580 3.807 . 0 0 "[ . 1]" 2
43 1 2 CYS HB2 1 17 CYS H . . 3.490 2.825 2.668 2.962 . 0 0 "[ . 1]" 2
44 1 2 CYS H 1 3 LYS H . . 4.850 4.503 4.396 4.633 . 0 0 "[ . 1]" 2
45 1 3 LYS H 1 17 CYS H . . 3.310 3.156 3.082 3.218 . 0 0 "[ . 1]" 2
46 1 36 LYS QB 1 37 CYS H . . 2.850 2.949 2.877 3.133 0.283 9 0 "[ . 1]" 2
47 1 36 LYS QB 1 36 LYS HG3 . . 2.600 2.191 2.173 2.247 . 0 0 "[ . 1]" 2
48 1 36 LYS H 1 36 LYS QB . . 3.160 2.341 2.263 2.465 . 0 0 "[ . 1]" 2
49 1 20 LEU MD2 1 39 ARG HA . . 2.760 2.118 1.883 2.327 . 0 0 "[ . 1]" 2
50 1 31 ARG HA 1 32 GLY H . . 2.860 2.435 2.144 2.722 . 0 0 "[ . 1]" 2
51 1 17 CYS HA 1 17 CYS HB3 . . 2.820 2.537 2.518 2.579 . 0 0 "[ . 1]" 2
52 1 16 CYS HB2 1 21 VAL HA . . 3.800 3.142 2.919 3.298 . 0 0 "[ . 1]" 2
53 1 17 CYS HA 1 18 HIS H . . 2.550 2.363 2.340 2.398 . 0 0 "[ . 1]" 2
54 1 19 GLY H 1 19 GLY HA3 . . 3.080 2.755 2.294 2.947 . 0 0 "[ . 1]" 2
55 1 19 GLY HA3 1 20 LEU H . . 3.520 2.995 2.913 3.396 . 0 0 "[ . 1]" 2
56 1 5 LEU H 1 5 LEU HB3 . . 2.480 2.440 2.420 2.482 0.002 2 0 "[ . 1]" 2
57 1 25 PRO HD2 1 25 PRO HG3 . . 3.000 2.708 2.707 2.708 . 0 0 "[ . 1]" 2
58 1 41 ARG HA 1 41 ARG QD . . 4.310 3.319 2.347 4.244 . 0 0 "[ . 1]" 2
59 1 41 ARG HA 1 42 LYS H . . 2.790 2.224 2.166 2.666 . 0 0 "[ . 1]" 2
60 1 17 CYS H 1 17 CYS HB2 . . 2.790 2.392 2.357 2.415 . 0 0 "[ . 1]" 2
61 1 16 CYS HA 1 17 CYS H . . 2.410 2.269 2.255 2.280 . 0 0 "[ . 1]" 2
62 1 3 LYS HG3 1 16 CYS HA . . 3.880 3.504 2.944 3.669 . 0 0 "[ . 1]" 2
63 1 16 CYS HA 1 16 CYS HB3 . . 2.730 2.383 2.361 2.401 . 0 0 "[ . 1]" 2
64 1 3 LYS HB2 1 16 CYS HA . . 2.690 1.914 1.857 1.931 . 0 0 "[ . 1]" 2
65 1 17 CYS H 1 17 CYS HB3 . . 3.420 3.577 3.568 3.582 0.162 4 0 "[ . 1]" 2
66 1 17 CYS HB3 1 18 HIS H . . 2.760 2.529 2.442 2.602 . 0 0 "[ . 1]" 2
67 1 11 ARG HB3 1 12 GLN H . . 4.360 3.306 3.032 3.509 . 0 0 "[ . 1]" 2
68 1 40 ALA HA 1 41 ARG H . . 2.630 2.516 2.262 2.583 . 0 0 "[ . 1]" 2
69 1 40 ALA H 1 40 ALA HA . . 3.050 2.809 2.776 2.860 . 0 0 "[ . 1]" 2
70 1 41 ARG H 1 41 ARG HB3 . . 3.100 3.089 2.891 3.358 0.258 4 0 "[ . 1]" 2
71 1 9 CYS HA 1 10 THR H . . 2.810 2.656 2.534 2.694 . 0 0 "[ . 1]" 2
72 1 9 CYS HA 1 9 CYS HB2 . . 2.720 2.449 2.424 2.469 . 0 0 "[ . 1]" 2
73 1 9 CYS HA 1 9 CYS HB3 . . 2.630 2.457 2.437 2.481 . 0 0 "[ . 1]" 2
74 1 22 CYS H 1 22 CYS HB2 . . 2.830 2.414 2.399 2.436 . 0 0 "[ . 1]" 2
75 1 25 PRO HB3 1 25 PRO HD3 . . 4.070 2.979 2.979 2.980 . 0 0 "[ . 1]" 2
76 1 13 HIS H 1 13 HIS HB3 . . 3.780 3.807 3.786 3.822 0.042 9 0 "[ . 1]" 2
77 1 25 PRO HA 1 25 PRO HD2 . . 4.650 4.098 4.097 4.099 . 0 0 "[ . 1]" 2
78 1 25 PRO HA 1 26 ASP H . . 2.500 2.503 2.333 2.672 0.172 2 0 "[ . 1]" 2
79 1 25 PRO HA 1 25 PRO HD3 . . 4.270 3.602 3.601 3.603 . 0 0 "[ . 1]" 2
80 1 21 VAL H 1 39 ARG HA . . 3.950 3.945 3.815 4.029 0.079 9 0 "[ . 1]" 2
81 1 25 PRO HA 1 25 PRO HG2 . . 3.870 3.852 3.851 3.853 . 0 0 "[ . 1]" 2
82 1 35 TRP HA 1 36 LYS H . . 2.960 2.228 2.147 2.434 . 0 0 "[ . 1]" 2
83 1 22 CYS HA 1 23 ARG H . . 2.980 2.181 2.144 2.207 . 0 0 "[ . 1]" 2
84 1 22 CYS HA 1 22 CYS HB2 . . 2.900 2.559 2.544 2.568 . 0 0 "[ . 1]" 2
85 1 22 CYS H 1 22 CYS HA . . 3.070 2.854 2.849 2.862 . 0 0 "[ . 1]" 2
86 1 20 LEU MD1 1 37 CYS QB . . 3.000 2.851 2.787 2.886 . 0 0 "[ . 1]" 2
87 1 37 CYS QB 1 38 THR H . . 3.570 2.658 2.572 2.823 . 0 0 "[ . 1]" 2
88 1 20 LEU HB2 1 37 CYS QB . . 3.220 3.181 3.153 3.228 0.008 1 0 "[ . 1]" 2
89 1 8 TYR HB3 1 9 CYS H . . 4.410 3.076 3.031 3.118 . 0 0 "[ . 1]" 2
90 1 8 TYR HB3 1 8 TYR QD . . 2.990 2.554 2.317 2.678 . 0 0 "[ . 1]" 2
91 1 39 ARG H 1 39 ARG HA . . 2.990 2.805 2.783 2.838 . 0 0 "[ . 1]" 2
92 1 39 ARG HA 1 40 ALA H . . 2.400 2.170 2.144 2.219 . 0 0 "[ . 1]" 2
93 1 9 CYS H 1 37 CYS H . . 4.490 4.586 4.557 4.611 0.121 10 0 "[ . 1]" 2
94 1 6 ASN H 1 37 CYS H . . 4.010 4.102 4.039 4.142 0.132 5 0 "[ . 1]" 2
95 1 8 TYR QE 1 36 LYS HG2 . . 4.240 3.355 3.213 3.509 . 0 0 "[ . 1]" 2
96 1 8 TYR QD 1 36 LYS HG2 . . 3.630 2.468 2.246 2.596 . 0 0 "[ . 1]" 2
97 1 36 LYS H 1 36 LYS HG2 . . 4.260 3.893 3.653 4.380 0.120 9 0 "[ . 1]" 2
98 1 21 VAL HB 1 21 VAL MG2 . . 2.530 2.096 2.088 2.122 . 0 0 "[ . 1]" 2
99 1 21 VAL HB 1 21 VAL MG1 . . 2.560 2.123 2.111 2.129 . 0 0 "[ . 1]" 2
100 1 21 VAL HB 1 22 CYS H . . 3.010 3.056 3.020 3.089 0.079 5 0 "[ . 1]" 2
101 1 16 CYS HB2 1 17 CYS H . . 3.570 3.719 3.661 3.768 0.198 9 0 "[ . 1]" 2
102 1 16 CYS H 1 16 CYS HB2 . . 2.770 2.672 2.636 2.742 . 0 0 "[ . 1]" 2
103 1 24 ARG HA 1 35 TRP HE1 . . 4.700 3.489 2.911 3.905 . 0 0 "[ . 1]" 2
104 1 4 LYS H 1 4 LYS HG2 . . 2.970 3.033 3.018 3.053 0.083 7 0 "[ . 1]" 2
105 1 8 TYR QE 1 36 LYS HE2 . . 3.710 2.727 2.005 3.486 . 0 0 "[ . 1]" 2
106 1 30 GLY H 1 31 ARG H . . 3.250 2.617 1.843 3.321 0.071 9 0 "[ . 1]" 2
107 1 13 HIS H 1 14 ARG H . . 3.440 3.564 3.445 3.767 0.327 6 0 "[ . 1]" 2
108 1 12 GLN H 1 13 HIS H . . 3.340 2.416 2.308 2.649 . 0 0 "[ . 1]" 2
109 1 33 ILE HA 1 34 LEU H . . 2.610 2.554 2.328 2.639 0.029 5 0 "[ . 1]" 2
110 1 33 ILE HA 1 33 ILE HB . . 3.040 2.772 2.492 3.014 . 0 0 "[ . 1]" 2
111 1 20 LEU H 1 20 LEU MD1 . . 3.740 3.502 3.304 3.968 0.228 8 0 "[ . 1]" 2
112 1 11 ARG H 1 11 ARG HB2 . . 2.690 2.490 2.383 2.734 0.044 5 0 "[ . 1]" 2
113 1 11 ARG HB2 1 35 TRP HH2 . . 4.110 4.016 3.545 4.237 0.127 1 0 "[ . 1]" 2
114 1 9 CYS H 1 10 THR H . . 4.660 4.348 4.339 4.370 . 0 0 "[ . 1]" 2
115 1 4 LYS HB3 1 4 LYS HG2 . . 2.780 2.569 2.558 2.588 . 0 0 "[ . 1]" 2
116 1 4 LYS HB3 1 4 LYS HG3 . . 2.890 2.993 2.987 2.996 0.106 2 0 "[ . 1]" 2
117 1 4 LYS HB3 1 5 LEU H . . 2.630 2.122 2.081 2.152 . 0 0 "[ . 1]" 2
118 1 2 CYS HB3 1 3 LYS H . . 3.410 3.486 3.425 3.570 0.160 7 0 "[ . 1]" 2
119 1 2 CYS H 1 2 CYS HB3 . . 3.480 3.091 2.676 3.469 . 0 0 "[ . 1]" 2
120 1 35 TRP H 1 35 TRP HD1 . . 3.090 3.134 2.904 3.279 0.189 9 0 "[ . 1]" 2
121 1 24 ARG H 1 24 ARG HB2 . . 3.130 2.141 2.118 2.204 . 0 0 "[ . 1]" 2
122 1 12 GLN HB3 1 13 HIS H . . 4.040 3.653 3.431 3.791 . 0 0 "[ . 1]" 2
123 1 12 GLN H 1 12 GLN HB3 . . 3.430 3.567 3.559 3.573 0.143 6 0 "[ . 1]" 2
124 1 11 ARG H 1 12 GLN H . . 3.500 2.535 2.464 2.580 . 0 0 "[ . 1]" 2
125 1 5 LEU HA 1 5 LEU MD1 . . 2.770 2.512 2.134 2.705 . 0 0 "[ . 1]" 2
126 1 5 LEU HA 1 20 LEU MD1 . . 2.980 2.500 2.293 2.683 . 0 0 "[ . 1]" 2
127 1 5 LEU HA 1 5 LEU HB3 . . 2.880 3.013 3.012 3.015 0.135 2 0 "[ . 1]" 2
128 1 5 LEU HA 1 6 ASN H . . 2.400 2.170 2.158 2.201 . 0 0 "[ . 1]" 2
129 1 5 LEU H 1 5 LEU HA . . 2.840 2.802 2.799 2.808 . 0 0 "[ . 1]" 2
130 1 5 LEU HA 1 20 LEU MD2 . . 3.360 2.145 1.983 2.328 . 0 0 "[ . 1]" 2
131 1 5 LEU HA 1 5 LEU HG . . 3.330 2.977 2.842 3.241 . 0 0 "[ . 1]" 2
132 1 14 ARG H 1 14 ARG HB2 . . 3.180 2.635 2.473 2.719 . 0 0 "[ . 1]" 2
133 1 21 VAL HA 1 21 VAL MG2 . . 3.330 3.186 3.183 3.190 . 0 0 "[ . 1]" 2
134 1 2 CYS HB3 1 17 CYS HA . . 3.120 3.035 2.739 3.162 0.042 9 0 "[ . 1]" 2
135 1 21 VAL H 1 21 VAL HA . . 2.760 2.917 2.915 2.920 0.160 6 0 "[ . 1]" 2
136 1 21 VAL HA 1 21 VAL MG1 . . 3.090 2.259 2.196 2.361 . 0 0 "[ . 1]" 2
137 1 21 VAL HA 1 22 CYS H . . 2.430 2.184 2.179 2.191 . 0 0 "[ . 1]" 2
138 1 36 LYS HA 1 37 CYS H . . 2.470 2.225 2.207 2.237 . 0 0 "[ . 1]" 2
139 1 36 LYS HA 1 36 LYS HG2 . . 3.700 2.186 2.075 2.248 . 0 0 "[ . 1]" 2
140 1 9 CYS H 1 36 LYS HA . . 3.170 3.150 3.097 3.251 0.081 10 0 "[ . 1]" 2
141 1 8 TYR QD 1 36 LYS HA . . 3.730 3.824 3.764 3.930 0.200 9 0 "[ . 1]" 2
142 1 36 LYS HA 1 36 LYS QD . . 4.240 3.595 3.508 3.798 . 0 0 "[ . 1]" 2
143 1 23 ARG HA 1 24 ARG H . . 2.820 2.616 2.525 2.711 . 0 0 "[ . 1]" 2
144 1 24 ARG HD3 1 35 TRP HE1 . . 4.060 4.107 4.019 4.228 0.168 9 0 "[ . 1]" 2
145 1 24 ARG HD3 1 35 TRP HZ2 . . 4.150 3.222 2.665 3.823 . 0 0 "[ . 1]" 2
146 1 6 ASN H 1 7 SER H . . 3.000 2.607 2.562 2.636 . 0 0 "[ . 1]" 2
147 1 4 LYS H 1 4 LYS HG3 . . 2.900 2.315 2.279 2.367 . 0 0 "[ . 1]" 2
148 1 8 TYR QE 1 34 LEU HB3 . . 3.390 3.369 3.224 3.446 0.056 7 0 "[ . 1]" 2
149 1 34 LEU HB3 1 34 LEU MD1 . . 2.830 2.547 2.479 2.635 . 0 0 "[ . 1]" 2
150 1 11 ARG HD2 1 35 TRP HZ2 . . 4.190 3.807 2.905 4.182 . 0 0 "[ . 1]" 2
151 1 16 CYS HB2 1 20 LEU HB2 . . 2.880 2.982 2.915 3.135 0.255 6 0 "[ . 1]" 2
152 1 34 LEU H 1 34 LEU HG . . 2.910 2.642 2.532 2.845 . 0 0 "[ . 1]" 2
153 1 34 LEU H 1 34 LEU MD2 . . 3.840 3.850 3.701 3.943 0.103 4 0 "[ . 1]" 2
154 1 8 TYR QE 1 34 LEU MD2 . . 4.340 4.335 4.091 4.436 0.096 4 0 "[ . 1]" 2
155 1 34 LEU MD2 1 35 TRP H . . 3.740 3.675 3.443 3.765 0.025 3 0 "[ . 1]" 2
156 1 8 TYR QD 1 34 LEU MD2 . . 3.990 3.284 2.803 3.516 . 0 0 "[ . 1]" 2
157 1 3 LYS H 1 3 LYS QE . . 4.220 3.396 2.549 4.239 0.019 8 0 "[ . 1]" 2
158 1 4 LYS HA 1 17 CYS HB2 . . 3.800 3.640 3.398 4.062 0.262 6 0 "[ . 1]" 2
159 1 4 LYS HA 1 4 LYS HG2 . . 3.120 2.618 2.604 2.629 . 0 0 "[ . 1]" 2
160 1 4 LYS HA 1 17 CYS H . . 3.980 3.973 3.836 4.210 0.230 7 0 "[ . 1]" 2
161 1 4 LYS H 1 4 LYS HA . . 3.050 2.914 2.910 2.920 . 0 0 "[ . 1]" 2
162 1 4 LYS HA 1 4 LYS HG3 . . 3.380 3.493 3.480 3.516 0.136 8 0 "[ . 1]" 2
163 1 4 LYS HA 1 5 LEU H . . 2.600 2.646 2.627 2.674 0.074 9 0 "[ . 1]" 2
164 1 4 LYS HA 1 4 LYS QD . . 3.870 3.848 3.831 3.885 0.015 8 0 "[ . 1]" 2
165 1 4 LYS HA 1 4 LYS HB2 . . 2.900 3.013 3.012 3.013 0.113 9 0 "[ . 1]" 2
166 1 34 LEU H 1 34 LEU MD1 . . 4.010 3.500 3.228 3.740 . 0 0 "[ . 1]" 2
167 1 8 TYR QE 1 34 LEU MD1 . . 3.600 2.952 2.059 3.456 . 0 0 "[ . 1]" 2
168 1 8 TYR QD 1 34 LEU MD1 . . 3.810 3.274 1.996 3.806 . 0 0 "[ . 1]" 2
169 1 6 ASN H 1 6 ASN HB3 . . 4.050 4.087 4.020 4.109 0.059 10 0 "[ . 1]" 2
170 1 20 LEU HA 1 20 LEU HB3 . . 2.740 2.388 2.370 2.395 . 0 0 "[ . 1]" 2
171 1 20 LEU HA 1 20 LEU MD2 . . 2.720 2.432 2.369 2.515 . 0 0 "[ . 1]" 2
172 1 20 LEU HA 1 21 VAL H . . 2.430 2.489 2.470 2.506 0.076 7 0 "[ . 1]" 2
173 1 20 LEU HA 1 40 ALA H . . 3.190 2.262 2.025 2.491 . 0 0 "[ . 1]" 2
174 1 20 LEU HA 1 20 LEU HG . . 3.390 3.069 3.006 3.134 . 0 0 "[ . 1]" 2
175 1 12 GLN QG 1 13 HIS H . . 4.410 4.321 4.260 4.442 0.032 5 0 "[ . 1]" 2
176 1 12 GLN HB3 1 12 GLN QG . . 2.400 2.330 2.143 2.408 0.008 7 0 "[ . 1]" 2
177 1 12 GLN HB2 1 12 GLN QG . . 2.650 2.272 2.155 2.464 . 0 0 "[ . 1]" 2
178 1 12 GLN H 1 12 GLN QG . . 3.370 2.740 2.537 3.216 . 0 0 "[ . 1]" 2
179 1 37 CYS HA 1 38 THR H . . 2.400 2.294 2.235 2.327 . 0 0 "[ . 1]" 2
180 1 24 ARG HA 1 25 PRO HD3 . . 2.650 2.394 2.383 2.404 . 0 0 "[ . 1]" 2
181 1 5 LEU HB2 1 5 LEU MD1 . . 2.950 2.131 1.987 2.366 . 0 0 "[ . 1]" 2
182 1 5 LEU HB2 1 6 ASN H . . 4.360 4.119 4.031 4.169 . 0 0 "[ . 1]" 2
183 1 5 LEU H 1 5 LEU HB2 . . 2.660 2.568 2.525 2.590 . 0 0 "[ . 1]" 2
184 1 5 LEU HB2 1 5 LEU MD2 . . 2.770 2.605 2.404 2.714 . 0 0 "[ . 1]" 2
185 1 22 CYS H 1 22 CYS HB3 . . 2.740 2.686 2.659 2.702 . 0 0 "[ . 1]" 2
186 1 38 THR H 1 39 ARG H . . 5.500 4.324 4.284 4.411 . 0 0 "[ . 1]" 2
187 1 15 GLU H 1 16 CYS H . . 2.910 2.240 1.977 2.545 . 0 0 "[ . 1]" 2
188 1 16 CYS H 1 17 CYS H . . 4.460 4.623 4.609 4.634 0.174 6 0 "[ . 1]" 2
189 1 24 ARG HG3 1 35 TRP HE1 . . 3.570 3.085 2.578 3.661 0.091 10 0 "[ . 1]" 2
190 1 24 ARG HG3 1 35 TRP HZ2 . . 4.430 3.697 2.699 4.484 0.054 9 0 "[ . 1]" 2
191 1 8 TYR H 1 8 TYR QD . . 3.490 2.859 2.176 3.194 . 0 0 "[ . 1]" 2
192 1 13 HIS H 1 13 HIS HB2 . . 3.060 2.733 2.691 2.762 . 0 0 "[ . 1]" 2
193 1 13 HIS HB2 1 13 HIS HD2 . . 3.760 3.332 2.937 3.913 0.153 5 0 "[ . 1]" 2
194 1 16 CYS HB3 1 17 CYS H . . 3.090 2.826 2.792 2.863 . 0 0 "[ . 1]" 2
195 1 16 CYS H 1 16 CYS HB3 . . 3.470 3.594 3.569 3.612 0.142 7 0 "[ . 1]" 2
196 1 20 LEU HB3 1 38 THR H . . 3.530 3.151 3.092 3.256 . 0 0 "[ . 1]" 2
197 1 20 LEU HB3 1 20 LEU MD2 . . 2.850 2.119 2.077 2.153 . 0 0 "[ . 1]" 2
198 1 20 LEU HB3 1 21 VAL H . . 2.820 2.292 2.266 2.318 . 0 0 "[ . 1]" 2
199 1 7 SER HA 1 8 TYR H . . 2.470 2.218 2.187 2.244 . 0 0 "[ . 1]" 2
200 1 7 SER H 1 7 SER HA . . 3.090 2.898 2.884 2.905 . 0 0 "[ . 1]" 2
201 1 9 CYS HB2 1 15 GLU QB . . 3.740 3.755 3.104 3.879 0.139 3 0 "[ . 1]" 2
202 1 9 CYS HB2 1 10 THR H . . 3.010 1.991 1.928 2.180 . 0 0 "[ . 1]" 2
203 1 15 GLU HA 1 16 CYS H . . 3.390 3.105 2.987 3.434 0.044 6 0 "[ . 1]" 2
204 1 24 ARG H 1 24 ARG HB3 . . 3.190 3.449 3.422 3.505 0.315 1 0 "[ . 1]" 2
205 1 4 LYS HA 1 20 LEU MD1 . . 2.960 2.472 2.130 2.666 . 0 0 "[ . 1]" 2
206 1 12 GLN HA 1 13 HIS H . . 3.370 3.497 3.459 3.544 0.174 5 0 "[ . 1]" 2
207 1 12 GLN HA 1 12 GLN HB3 . . 2.710 2.571 2.567 2.573 . 0 0 "[ . 1]" 2
208 1 12 GLN HA 1 12 GLN QG . . 3.160 2.516 2.240 2.840 . 0 0 "[ . 1]" 2
209 1 12 GLN HA 1 12 GLN HB2 . . 3.060 3.009 3.009 3.010 . 0 0 "[ . 1]" 2
210 1 12 GLN H 1 12 GLN HA . . 2.860 2.875 2.827 2.897 0.037 6 0 "[ . 1]" 2
211 1 7 SER H 1 37 CYS H . . 3.850 2.887 2.800 2.933 . 0 0 "[ . 1]" 2
212 1 12 GLN HB2 1 13 HIS H . . 3.890 2.876 2.626 3.040 . 0 0 "[ . 1]" 2
213 1 12 GLN H 1 12 GLN HB2 . . 2.990 2.309 2.303 2.326 . 0 0 "[ . 1]" 2
214 1 39 ARG H 1 39 ARG HB2 . . 2.690 2.150 2.060 2.363 . 0 0 "[ . 1]" 2
215 1 39 ARG HB2 1 39 ARG HE . . 4.360 3.444 2.592 4.318 . 0 0 "[ . 1]" 2
216 1 11 ARG HA 1 11 ARG HB2 . . 2.690 2.516 2.392 2.578 . 0 0 "[ . 1]" 2
217 1 11 ARG HA 1 12 GLN H . . 2.820 3.360 3.286 3.446 0.626 9 6 "[ -* **+*]" 2
218 1 8 TYR QD 1 34 LEU HB3 . . 3.090 2.471 2.242 2.622 . 0 0 "[ . 1]" 2
219 1 36 LYS H 1 36 LYS QD . . 5.170 4.736 4.611 4.923 . 0 0 "[ . 1]" 2
220 1 34 LEU H 1 34 LEU HB2 . . 2.810 2.413 2.299 2.458 . 0 0 "[ . 1]" 2
221 1 25 PRO HB3 1 26 ASP H . . 3.390 3.342 3.180 3.546 0.156 7 0 "[ . 1]" 2
222 1 8 TYR QE 1 34 LEU HB2 . . 3.450 3.412 2.977 3.507 0.057 1 0 "[ . 1]" 2
223 1 34 LEU HB2 1 34 LEU MD1 . . 2.920 2.141 2.014 2.220 . 0 0 "[ . 1]" 2
224 1 6 ASN H 1 20 LEU MD2 . . 4.550 3.650 3.484 3.854 . 0 0 "[ . 1]" 2
225 1 20 LEU MD2 1 38 THR H . . 4.130 3.937 3.842 4.128 . 0 0 "[ . 1]" 2
226 1 5 LEU H 1 20 LEU MD2 . . 3.920 3.404 3.125 3.569 . 0 0 "[ . 1]" 2
227 1 20 LEU MD2 1 21 VAL H . . 3.400 3.489 3.459 3.563 0.163 8 0 "[ . 1]" 2
228 1 20 LEU MD2 1 40 ALA H . . 3.740 3.647 3.404 3.742 0.002 8 0 "[ . 1]" 2
229 1 20 LEU MD2 1 39 ARG HE . . 4.920 4.178 3.736 4.915 . 0 0 "[ . 1]" 2
230 1 20 LEU H 1 20 LEU MD2 . . 3.790 3.730 3.650 3.953 0.163 8 0 "[ . 1]" 2
231 1 36 LYS HA 1 36 LYS HG3 . . 3.350 3.230 2.941 3.342 . 0 0 "[ . 1]" 2
232 1 8 TYR QD 1 36 LYS HG3 . . 3.240 3.261 3.192 3.322 0.082 8 0 "[ . 1]" 2
233 1 35 TRP QB 1 35 TRP HE3 . . 3.010 2.471 2.430 2.528 . 0 0 "[ . 1]" 2
234 1 35 TRP H 1 35 TRP QB . . 2.650 2.234 2.127 2.283 . 0 0 "[ . 1]" 2
235 1 35 TRP QB 1 35 TRP HD1 . . 3.150 3.100 3.052 3.155 0.005 9 0 "[ . 1]" 2
236 1 26 ASP HA 1 28 GLY H . . 4.490 4.606 4.514 4.733 0.243 9 0 "[ . 1]" 2
237 1 5 LEU MD1 1 39 ARG QD . . 4.310 4.076 3.660 4.345 0.035 10 0 "[ . 1]" 2
238 1 39 ARG H 1 39 ARG QD . . 4.740 4.640 4.567 4.764 0.024 10 0 "[ . 1]" 2
239 1 39 ARG QD 1 40 ALA H . . 4.830 4.524 3.548 4.833 0.003 10 0 "[ . 1]" 2
240 1 11 ARG HD3 1 35 TRP HZ2 . . 4.310 3.810 3.065 4.355 0.045 5 0 "[ . 1]" 2
241 1 37 CYS H 1 37 CYS QB . . 2.760 2.446 2.396 2.546 . 0 0 "[ . 1]" 2
242 1 42 LYS HB3 1 42 LYS HE2 . . 2.850 2.269 1.991 2.789 . 0 0 "[ . 1]" 2
243 1 16 CYS HB3 1 20 LEU MD1 . . 3.060 2.904 2.835 3.018 . 0 0 "[ . 1]" 2
244 1 42 LYS H 1 42 LYS HE2 . . 4.520 4.503 4.445 4.678 0.158 6 0 "[ . 1]" 2
245 1 16 CYS HB3 1 20 LEU HB3 . . 3.020 3.010 2.934 3.062 0.042 7 0 "[ . 1]" 2
246 1 16 CYS HB3 1 20 LEU HB2 . . 2.520 2.121 1.999 2.297 . 0 0 "[ . 1]" 2
247 1 40 ALA MB 1 42 LYS H . . 4.110 4.012 3.221 4.148 0.038 4 0 "[ . 1]" 2
248 1 40 ALA MB 1 41 ARG H . . 3.250 2.337 2.200 2.822 . 0 0 "[ . 1]" 2
249 1 21 VAL H 1 40 ALA MB . . 4.460 4.114 3.922 4.261 . 0 0 "[ . 1]" 2
250 1 40 ALA H 1 40 ALA MB . . 2.670 2.177 2.024 2.770 0.100 10 0 "[ . 1]" 2
251 1 6 ASN H 1 6 ASN HB2 . . 3.150 3.482 3.379 3.730 0.580 2 2 "[ + .- 1]" 2
252 1 7 SER H 1 37 CYS QB . . 2.990 2.060 1.931 2.219 . 0 0 "[ . 1]" 2
253 1 4 LYS H 1 4 LYS HB2 . . 2.740 2.674 2.666 2.683 . 0 0 "[ . 1]" 2
254 1 4 LYS HB2 1 5 LEU H . . 2.830 2.907 2.860 2.939 0.109 2 0 "[ . 1]" 2
255 1 3 LYS HB3 1 4 LYS H . . 3.360 2.850 2.603 2.940 . 0 0 "[ . 1]" 2
256 1 21 VAL H 1 38 THR H . . 2.890 2.167 2.097 2.279 . 0 0 "[ . 1]" 2
257 1 26 ASP H 1 27 TYR H . . 3.120 2.661 2.299 2.898 . 0 0 "[ . 1]" 2
258 1 27 TYR H 1 28 GLY H . . 3.430 2.375 2.007 3.453 0.023 4 0 "[ . 1]" 2
259 1 3 LYS HA 1 3 LYS QD . . 3.530 2.438 2.046 3.409 . 0 0 "[ . 1]" 2
260 1 3 LYS HA 1 4 LYS H . . 2.400 2.265 2.234 2.358 . 0 0 "[ . 1]" 2
261 1 3 LYS HA 1 3 LYS HB3 . . 2.810 2.368 2.362 2.375 . 0 0 "[ . 1]" 2
262 1 3 LYS HA 1 3 LYS HB2 . . 3.020 3.012 3.009 3.014 . 0 0 "[ . 1]" 2
263 1 20 LEU HB2 1 20 LEU MD1 . . 3.000 2.246 2.197 2.268 . 0 0 "[ . 1]" 2
264 1 20 LEU HB2 1 38 THR H . . 4.600 4.580 4.533 4.640 0.040 9 0 "[ . 1]" 2
265 1 20 LEU HB2 1 21 VAL H . . 3.220 3.285 3.225 3.339 0.119 2 0 "[ . 1]" 2
266 1 20 LEU H 1 20 LEU HB2 . . 2.800 2.638 2.587 2.919 0.119 8 0 "[ . 1]" 2
267 1 20 LEU HB2 1 20 LEU HG . . 2.750 2.580 2.559 2.619 . 0 0 "[ . 1]" 2
268 1 5 LEU MD2 1 6 ASN HD21 . . 4.000 2.893 1.945 4.042 0.042 2 0 "[ . 1]" 2
269 1 5 LEU MD2 1 6 ASN H . . 4.490 4.294 4.096 4.492 0.002 10 0 "[ . 1]" 2
270 1 5 LEU MD2 1 6 ASN HD22 . . 3.670 2.990 2.494 3.686 0.016 5 0 "[ . 1]" 2
271 1 5 LEU MD2 1 39 ARG HE . . 5.120 4.295 3.347 5.128 0.008 8 0 "[ . 1]" 2
272 1 8 TYR HA 1 36 LYS QB . . 4.000 4.133 4.060 4.236 0.236 10 0 "[ . 1]" 2
273 1 8 TYR HA 1 8 TYR HB3 . . 2.830 2.604 2.585 2.629 . 0 0 "[ . 1]" 2
274 1 8 TYR HA 1 37 CYS H . . 3.760 3.913 3.811 3.995 0.235 1 0 "[ . 1]" 2
275 1 8 TYR HA 1 9 CYS H . . 2.550 2.196 2.186 2.212 . 0 0 "[ . 1]" 2
276 1 8 TYR HA 1 8 TYR QD . . 2.710 2.364 2.185 2.630 . 0 0 "[ . 1]" 2
277 1 8 TYR HA 1 36 LYS HG3 . . 3.880 3.819 3.482 3.965 0.085 7 0 "[ . 1]" 2
278 1 21 VAL MG1 1 41 ARG H . . 4.920 4.455 3.479 4.919 . 0 0 "[ . 1]" 2
279 1 21 VAL MG1 1 38 THR H . . 4.760 4.759 4.719 4.825 0.065 6 0 "[ . 1]" 2
280 1 21 VAL MG1 1 40 ALA H . . 4.610 3.350 3.212 3.424 . 0 0 "[ . 1]" 2
281 1 3 LYS H 1 3 LYS HB2 . . 2.680 2.678 2.661 2.697 0.017 6 0 "[ . 1]" 2
282 1 3 LYS HB2 1 17 CYS H . . 3.600 3.493 3.451 3.557 . 0 0 "[ . 1]" 2
283 1 29 ILE H 1 30 GLY H . . 3.380 3.112 2.520 3.617 0.237 4 0 "[ . 1]" 2
284 1 5 LEU HG 1 6 ASN H . . 3.390 2.745 2.440 3.176 . 0 0 "[ . 1]" 2
285 1 5 LEU HG 1 6 ASN HD22 . . 3.790 2.935 2.459 3.803 0.013 3 0 "[ . 1]" 2
286 1 13 HIS H 1 13 HIS HD2 . . 4.510 3.944 3.540 4.557 0.047 5 0 "[ . 1]" 2
287 1 42 LYS H 1 42 LYS HB2 . . 4.310 2.677 2.163 3.376 . 0 0 "[ . 1]" 2
288 1 9 CYS H 1 9 CYS HB3 . . 4.160 3.472 3.442 3.493 . 0 0 "[ . 1]" 2
289 1 17 CYS H 1 18 HIS H . . 4.530 4.636 4.628 4.645 0.115 7 0 "[ . 1]" 2
290 1 14 ARG H 1 14 ARG QG . . 3.210 2.126 1.900 2.325 . 0 0 "[ . 1]" 2
291 1 24 ARG HD2 1 35 TRP HE1 . . 4.110 3.680 2.645 4.068 . 0 0 "[ . 1]" 2
292 1 24 ARG HD2 1 35 TRP HZ2 . . 4.500 3.209 2.453 4.698 0.198 10 0 "[ . 1]" 2
293 1 14 ARG HA 1 15 GLU H . . 3.010 2.158 2.140 2.203 . 0 0 "[ . 1]" 2
294 1 21 VAL H 1 40 ALA H . . 4.190 3.648 3.350 3.856 . 0 0 "[ . 1]" 2
295 1 34 LEU HA 1 35 TRP H . . 2.440 2.142 2.139 2.151 . 0 0 "[ . 1]" 2
296 1 34 LEU HA 1 34 LEU HB3 . . 2.930 2.489 2.467 2.559 . 0 0 "[ . 1]" 2
297 1 34 LEU HA 1 34 LEU HG . . 3.330 2.890 2.783 3.072 . 0 0 "[ . 1]" 2
298 1 34 LEU HA 1 34 LEU MD2 . . 2.760 2.199 1.982 2.354 . 0 0 "[ . 1]" 2
299 1 34 LEU HA 1 34 LEU MD1 . . 4.180 3.902 3.867 3.914 . 0 0 "[ . 1]" 2
300 1 19 GLY H 1 20 LEU H . . 2.880 2.774 2.683 2.829 . 0 0 "[ . 1]" 2
301 1 20 LEU H 1 20 LEU HG . . 2.860 2.453 2.360 2.923 0.063 8 0 "[ . 1]" 2
302 1 29 ILE HA 1 30 GLY H . . 2.650 2.551 2.254 2.869 0.219 3 0 "[ . 1]" 2
303 1 10 THR HA 1 11 ARG H . . 2.470 2.263 2.210 2.318 . 0 0 "[ . 1]" 2
304 1 3 LYS H 1 16 CYS HA . . 2.920 2.310 2.243 2.431 . 0 0 "[ . 1]" 2
305 1 3 LYS HB3 1 16 CYS HA . . 3.670 3.642 3.569 3.669 . 0 0 "[ . 1]" 2
306 1 3 LYS HB3 1 3 LYS QD . . 3.250 2.368 2.053 2.985 . 0 0 "[ . 1]" 2
307 1 4 LYS HB3 1 4 LYS QD . . 3.360 2.245 2.085 2.317 . 0 0 "[ . 1]" 2
308 1 20 LEU MD2 1 39 ARG HG2 . . 3.750 2.687 1.918 3.587 . 0 0 "[ . 1]" 2
309 1 20 LEU HA 1 39 ARG HA . . 3.340 2.279 2.002 2.641 . 0 0 "[ . 1]" 2
310 1 21 VAL HA 1 21 VAL HB . . 3.130 2.514 2.469 2.546 . 0 0 "[ . 1]" 2
311 1 16 CYS HB3 1 37 CYS QB . . 3.180 2.547 2.349 2.636 . 0 0 "[ . 1]" 2
312 1 20 LEU HB3 1 37 CYS QB . . 3.330 2.445 2.398 2.494 . 0 0 "[ . 1]" 2
313 1 20 LEU HB3 1 20 LEU MD1 . . 2.850 2.501 2.458 2.594 . 0 0 "[ . 1]" 2
314 1 5 LEU HB3 1 20 LEU MD2 . . 3.600 3.657 3.485 3.735 0.135 10 0 "[ . 1]" 2
315 1 20 LEU MD1 1 20 LEU MD2 . . 2.550 1.988 1.942 2.049 . 0 0 "[ . 1]" 2
316 1 20 LEU MD2 1 39 ARG QD . . 4.460 3.881 3.254 4.325 . 0 0 "[ . 1]" 2
317 1 8 TYR QD 1 34 LEU HB2 . . 3.970 3.689 3.203 3.831 . 0 0 "[ . 1]" 2
318 1 5 LEU HB2 1 5 LEU HG . . 2.870 2.980 2.964 3.016 0.146 5 0 "[ . 1]" 2
319 1 8 TYR HA 1 36 LYS HA . . 3.050 2.479 2.347 2.570 . 0 0 "[ . 1]" 2
320 1 21 VAL H 1 21 VAL MG1 . . 3.860 3.232 3.091 3.282 . 0 0 "[ . 1]" 2
321 1 11 ARG HA 1 11 ARG HG2 . . 3.820 2.828 2.611 3.226 . 0 0 "[ . 1]" 2
322 1 5 LEU MD1 1 39 ARG HB2 . . 3.570 2.181 1.985 2.514 . 0 0 "[ . 1]" 2
323 1 17 CYS HB2 1 20 LEU MD1 . . 3.170 1.974 1.927 2.064 . 0 0 "[ . 1]" 2
324 1 5 LEU HB3 1 5 LEU MD1 . . 3.150 3.131 3.099 3.196 0.046 5 0 "[ . 1]" 2
325 1 5 LEU MD1 1 5 LEU MD2 . . 2.820 2.031 1.919 2.087 . 0 0 "[ . 1]" 2
326 1 22 CYS HA 1 37 CYS HA . . 3.210 2.170 2.078 2.290 . 0 0 "[ . 1]" 2
327 1 8 TYR QD 1 36 LYS QD . . 3.660 3.545 2.708 3.863 0.203 9 0 "[ . 1]" 2
328 1 34 LEU HB2 1 34 LEU HG . . 3.040 2.571 2.487 2.625 . 0 0 "[ . 1]" 2
329 1 35 TRP QB 1 36 LYS H . . 3.930 3.015 2.450 3.304 . 0 0 "[ . 1]" 2
330 1 27 TYR HA 1 27 TYR QD . . 4.070 2.608 2.173 3.052 . 0 0 "[ . 1]" 2
331 1 2 CYS HB2 1 17 CYS HA . . 3.260 2.426 2.163 2.543 . 0 0 "[ . 1]" 2
332 1 21 VAL MG2 1 40 ALA HA . . 3.630 2.854 2.481 3.696 0.066 6 0 "[ . 1]" 2
333 1 34 LEU HB3 1 34 LEU MD2 . . 3.340 2.263 2.195 2.348 . 0 0 "[ . 1]" 2
334 1 39 ARG HB3 1 39 ARG QD . . 3.400 2.072 2.004 2.150 . 0 0 "[ . 1]" 2
335 1 27 TYR HB2 1 27 TYR QD . . 3.500 2.381 2.278 2.493 . 0 0 "[ . 1]" 2
336 1 34 LEU MD1 1 34 LEU MD2 . . 3.000 2.040 1.956 2.086 . 0 0 "[ . 1]" 2
337 1 5 LEU HA 1 37 CYS QB . . 3.810 3.224 2.932 3.408 . 0 0 "[ . 1]" 2
338 1 25 PRO HB3 1 25 PRO HG2 . . 3.020 2.994 2.993 2.994 . 0 0 "[ . 1]" 2
339 1 4 LYS H 1 7 SER QB . . 3.300 2.605 2.440 2.849 . 0 0 "[ . 1]" 2
340 1 18 HIS HA 1 20 LEU H . . 3.900 3.685 3.533 3.927 0.027 7 0 "[ . 1]" 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 41
_Distance_constraint_stats_list.Viol_count 384
_Distance_constraint_stats_list.Viol_total 1375.042
_Distance_constraint_stats_list.Viol_max 0.838
_Distance_constraint_stats_list.Viol_rms 0.2249
_Distance_constraint_stats_list.Viol_average_all_restraints 0.3354
_Distance_constraint_stats_list.Viol_average_violations_only 0.3581
_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 3 LYS 14.720 0.591 7 3 "[ .*+* 1]"
1 4 LYS 19.684 0.773 7 10 [******+***]
1 6 ASN 11.985 0.699 4 6 "[ +**-* *]"
1 7 SER 23.522 0.773 7 10 [******+***]
1 9 CYS 21.241 0.838 3 10 [*-+*******]
1 15 GLU 4.569 0.262 7 0 "[ . 1]"
1 17 CYS 20.387 0.591 7 10 [******+***]
1 20 LEU 10.236 0.546 9 7 "[-**** +*]"
1 21 VAL 13.894 0.522 7 1 "[ . + 1]"
1 23 ARG 13.438 0.702 7 6 "[* *-**+ 1]"
1 24 ARG 15.177 0.776 7 10 [******+*-*]
1 32 GLY 13.289 0.714 5 10 [****+*-***]
1 34 LEU 13.289 0.714 5 10 [****+*-***]
1 35 TRP 21.241 0.838 3 10 [*-+*******]
1 36 LYS 28.615 0.776 7 10 [***-**+***]
1 37 CYS 15.823 0.699 4 6 "[ +**-* *]"
1 38 THR 13.894 0.522 7 1 "[ . + 1]"
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 VAL O 1 38 THR H . . 1.700 1.879 1.852 1.942 0.242 7 0 "[ . 1]" 3
2 1 21 VAL C 1 38 THR H . . 2.600 2.857 2.816 2.960 0.360 7 0 "[ . 1]" 3
3 1 21 VAL O 1 38 THR N . . 2.600 2.736 2.695 2.810 0.210 7 0 "[ . 1]" 3
4 1 21 VAL H 1 38 THR O . . 1.700 2.012 1.893 2.222 0.522 7 1 "[ . + 1]" 3
5 1 21 VAL H 1 38 THR C . . 2.600 2.922 2.815 3.079 0.479 6 0 "[ . 1]" 3
6 1 21 VAL N 1 38 THR O . . 2.600 2.783 2.702 2.985 0.385 7 0 "[ . 1]" 3
7 1 3 LYS O 1 17 CYS H . . 1.700 1.961 1.853 2.189 0.489 7 0 "[ . 1]" 3
8 1 3 LYS C 1 17 CYS H . . 2.600 3.065 2.979 3.191 0.591 7 3 "[ .-+* 1]" 3
9 1 3 LYS O 1 17 CYS N . . 2.600 2.889 2.779 3.102 0.502 7 1 "[ . + 1]" 3
10 1 6 ASN H 1 37 CYS O . . 1.700 2.255 2.085 2.399 0.699 4 6 "[ +**-* *]" 3
11 1 6 ASN H 1 37 CYS C . . 2.600 2.921 2.853 3.002 0.402 5 0 "[ . 1]" 3
12 1 6 ASN N 1 37 CYS O . . 2.600 2.923 2.779 3.066 0.466 6 0 "[ . 1]" 3
13 1 3 LYS H 1 15 GLU O . . 1.700 1.812 1.776 1.880 0.180 8 0 "[ . 1]" 3
14 1 3 LYS H 1 15 GLU C . . 2.600 2.800 2.692 2.862 0.262 7 0 "[ . 1]" 3
15 1 3 LYS N 1 15 GLU O . . 2.600 2.745 2.720 2.823 0.223 8 0 "[ . 1]" 3
16 1 7 SER O 1 37 CYS H . . 1.700 1.775 1.758 1.809 0.109 9 0 "[ . 1]" 3
17 1 7 SER C 1 37 CYS H . . 2.600 2.802 2.726 2.844 0.244 5 0 "[ . 1]" 3
18 1 7 SER O 1 37 CYS N . . 2.600 2.706 2.678 2.723 0.123 5 0 "[ . 1]" 3
19 1 24 ARG O 1 36 LYS H . . 1.700 2.449 2.429 2.476 0.776 7 10 [***-**+***] 3
20 1 24 ARG C 1 36 LYS H . . 2.600 2.654 2.577 2.845 0.245 9 0 "[ . 1]" 3
21 1 24 ARG O 1 36 LYS N . . 2.600 3.311 3.244 3.370 0.770 10 10 [********-+] 3
22 1 9 CYS H 1 35 TRP O . . 1.700 1.801 1.692 1.868 0.168 6 0 "[ . 1]" 3
23 1 9 CYS H 1 35 TRP C . . 2.600 2.905 2.731 2.983 0.383 6 0 "[ . 1]" 3
24 1 9 CYS N 1 35 TRP O . . 2.600 2.614 2.584 2.667 0.067 9 0 "[ . 1]" 3
25 1 23 ARG H 1 36 LYS O . . 1.700 2.179 1.924 2.402 0.702 7 6 "[* *-**+ 1]" 3
26 1 23 ARG H 1 36 LYS C . . 2.600 3.043 2.918 3.138 0.538 7 2 "[- . + 1]" 3
27 1 23 ARG N 1 36 LYS O . . 2.600 3.022 2.857 3.230 0.630 7 2 "[- . + 1]" 3
28 1 17 CYS O 1 20 LEU H . . 1.700 2.020 1.846 2.098 0.398 9 0 "[ . 1]" 3
29 1 17 CYS C 1 20 LEU H . . 2.600 2.988 2.584 3.146 0.546 9 7 "[-**** +*]" 3
30 1 17 CYS O 1 20 LEU N . . 2.600 2.913 2.715 3.023 0.423 9 0 "[ . 1]" 3
31 1 4 LYS O 1 7 SER H . . 1.700 2.275 2.196 2.388 0.688 7 9 [******+*-1] 3
32 1 4 LYS C 1 7 SER H . . 2.600 3.287 3.209 3.373 0.773 7 10 [******+**-] 3
33 1 4 LYS O 1 7 SER N . . 2.600 3.015 2.965 3.105 0.505 7 1 "[ . + 1]" 3
34 1 9 CYS O 1 35 TRP H . . 1.700 2.216 2.205 2.238 0.538 10 10 [*-*******+] 3
35 1 9 CYS C 1 35 TRP H . . 2.600 3.429 3.419 3.438 0.838 3 10 [**+**-****] 3
36 1 9 CYS O 1 35 TRP N . . 2.600 2.956 2.848 3.018 0.418 10 0 "[ . 1]" 3
37 1 32 GLY O 1 34 LEU H . . 1.700 2.374 2.200 2.414 0.714 5 10 [****+*-***] 3
38 1 32 GLY C 1 34 LEU H . . 2.600 2.671 2.585 2.977 0.377 4 0 "[ . 1]" 3
39 1 32 GLY O 1 34 LEU N . . 2.600 3.182 3.038 3.229 0.629 5 9 "[***-+* ***]" 3
40 1 4 LYS H 1 7 SER OG . . 1.800 2.091 2.080 2.106 0.306 9 0 "[ . 1]" 3
41 1 4 LYS N 1 7 SER OG . . 2.700 2.671 2.662 2.687 . 0 0 "[ . 1]" 3
stop_
save_
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