NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
590785 |
2mxm   |
25419 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mxm
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 348
_Distance_constraint_stats_list.Viol_count 739
_Distance_constraint_stats_list.Viol_total 625.138
_Distance_constraint_stats_list.Viol_max 0.366
_Distance_constraint_stats_list.Viol_rms 0.0235
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0045
_Distance_constraint_stats_list.Viol_average_violations_only 0.0423
_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 1 ASP 0.162 0.057 4 0 "[ . 1 . 2]"
1 2 CYS 0.249 0.057 4 0 "[ . 1 . 2]"
1 3 LEU 2.500 0.066 2 0 "[ . 1 . 2]"
1 4 LYS 1.193 0.066 2 0 "[ . 1 . 2]"
1 5 PHE 0.999 0.072 15 0 "[ . 1 . 2]"
1 6 GLY 0.325 0.054 19 0 "[ . 1 . 2]"
1 7 TRP 2.636 0.115 20 0 "[ . 1 . 2]"
1 8 LYS 0.880 0.115 5 0 "[ . 1 . 2]"
1 9 CYS 0.692 0.115 5 0 "[ . 1 . 2]"
1 10 ASN 0.411 0.188 1 0 "[ . 1 . 2]"
1 11 PRO 0.076 0.016 6 0 "[ . 1 . 2]"
1 12 ARG 1.931 0.163 3 0 "[ . 1 . 2]"
1 13 ASN 1.629 0.123 14 0 "[ . 1 . 2]"
1 14 ASP 0.500 0.098 10 0 "[ . 1 . 2]"
1 15 LYS 0.790 0.117 14 0 "[ . 1 . 2]"
1 16 CYS 1.946 0.098 10 0 "[ . 1 . 2]"
1 17 CYS 0.818 0.061 19 0 "[ . 1 . 2]"
1 18 SER 0.581 0.038 18 0 "[ . 1 . 2]"
1 19 GLY 0.004 0.004 6 0 "[ . 1 . 2]"
1 20 LEU 2.835 0.138 19 0 "[ . 1 . 2]"
1 21 LYS 1.611 0.161 9 0 "[ . 1 . 2]"
1 22 CYS 1.379 0.161 9 0 "[ . 1 . 2]"
1 23 GLY 0.534 0.090 12 0 "[ . 1 . 2]"
1 24 SER 0.477 0.090 12 0 "[ . 1 . 2]"
1 25 ASN 0.004 0.004 10 0 "[ . 1 . 2]"
1 26 HIS 1.871 0.120 17 0 "[ . 1 . 2]"
1 27 ASN 9.462 0.366 15 0 "[ . 1 . 2]"
1 28 TRP 3.933 0.107 3 0 "[ . 1 . 2]"
1 29 CYS 2.814 0.115 20 0 "[ . 1 . 2]"
1 30 LYS 2.002 0.083 18 0 "[ . 1 . 2]"
1 31 LEU 0.295 0.032 1 0 "[ . 1 . 2]"
1 32 HIS 0.667 0.067 14 0 "[ . 1 . 2]"
1 33 LEU 0.555 0.067 14 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 1 ASP HA 1 2 CYS H 2.230 . 2.660 2.379 2.139 2.696 0.036 17 0 "[ . 1 . 2]" 1
2 1 2 CYS H 1 2 CYS HB3 2.545 . 3.290 2.808 2.574 2.930 . 0 0 "[ . 1 . 2]" 1
3 1 2 CYS H 1 2 CYS HB2 2.820 . 3.840 3.576 3.479 3.657 . 0 0 "[ . 1 . 2]" 1
4 1 2 CYS HA 1 2 CYS HB3 2.125 . 2.450 2.385 2.329 2.420 . 0 0 "[ . 1 . 2]" 1
5 1 2 CYS HA 1 2 CYS HB2 2.200 . 2.600 2.496 2.433 2.589 . 0 0 "[ . 1 . 2]" 1
6 1 2 CYS HA 1 3 LEU H 2.155 . 2.510 2.307 2.148 2.451 . 0 0 "[ . 1 . 2]" 1
7 1 2 CYS HB3 1 3 LEU H 2.810 . 3.820 3.748 3.566 3.843 0.023 4 0 "[ . 1 . 2]" 1
8 1 2 CYS HB2 1 3 LEU H 2.310 . 2.820 2.565 2.286 2.730 . 0 0 "[ . 1 . 2]" 1
9 1 3 LEU H 1 3 LEU HB2 2.235 . 2.670 2.528 2.474 2.560 . 0 0 "[ . 1 . 2]" 1
10 1 3 LEU H 1 3 LEU HB3 2.770 . 3.740 3.584 3.562 3.606 . 0 0 "[ . 1 . 2]" 1
11 1 3 LEU H 1 3 LEU HG 2.120 . 2.440 2.243 2.155 2.392 . 0 0 "[ . 1 . 2]" 1
12 1 3 LEU H 1 3 LEU MD1 2.790 . 3.780 3.594 3.506 3.664 . 0 0 "[ . 1 . 2]" 1
13 1 3 LEU H 1 3 LEU MD2 2.815 . 3.830 3.301 3.166 3.459 . 0 0 "[ . 1 . 2]" 1
14 1 3 LEU HA 1 3 LEU HB3 2.360 . 2.920 2.416 2.392 2.434 . 0 0 "[ . 1 . 2]" 1
15 1 3 LEU HA 1 3 LEU HG 2.480 . 3.160 3.171 3.142 3.195 0.035 2 0 "[ . 1 . 2]" 1
16 1 3 LEU HA 1 3 LEU MD1 3.065 . 4.330 3.883 3.847 3.902 . 0 0 "[ . 1 . 2]" 1
17 1 3 LEU HA 1 3 LEU MD2 2.165 . 2.530 2.100 2.059 2.135 . 0 0 "[ . 1 . 2]" 1
18 1 3 LEU HB2 1 3 LEU MD1 2.245 . 2.690 2.283 2.246 2.305 . 0 0 "[ . 1 . 2]" 1
19 1 3 LEU HB2 1 3 LEU MD2 2.520 . 3.240 3.182 3.166 3.192 . 0 0 "[ . 1 . 2]" 1
20 1 3 LEU HB3 1 3 LEU MD1 2.455 . 3.110 2.368 2.321 2.392 . 0 0 "[ . 1 . 2]" 1
21 1 3 LEU HB3 1 3 LEU MD2 2.365 . 2.930 2.338 2.278 2.373 . 0 0 "[ . 1 . 2]" 1
22 1 3 LEU HB2 1 4 LYS H 3.055 . 4.310 3.884 3.711 3.980 . 0 0 "[ . 1 . 2]" 1
23 1 3 LEU MD1 1 4 LYS H 3.340 . 4.880 4.834 4.664 4.911 0.031 16 0 "[ . 1 . 2]" 1
24 1 3 LEU HA 1 4 LYS H 2.115 . 2.430 2.166 2.050 2.269 . 0 0 "[ . 1 . 2]" 1
25 1 3 LEU HB3 1 4 LYS H 2.750 . 3.700 2.946 2.717 3.108 . 0 0 "[ . 1 . 2]" 1
26 1 3 LEU HG 1 4 LYS H 3.465 . 5.130 5.040 4.994 5.081 . 0 0 "[ . 1 . 2]" 1
27 1 3 LEU MD2 1 4 LYS H 2.705 . 3.610 3.645 3.616 3.676 0.066 2 0 "[ . 1 . 2]" 1
28 1 4 LYS H 1 4 LYS HB3 2.755 . 3.710 3.637 3.583 3.680 . 0 0 "[ . 1 . 2]" 1
29 1 4 LYS H 1 4 LYS HB2 2.220 . 2.640 2.460 2.367 2.539 . 0 0 "[ . 1 . 2]" 1
30 1 4 LYS H 1 4 LYS QG 2.445 . 3.090 2.507 2.274 2.736 . 0 0 "[ . 1 . 2]" 1
31 1 4 LYS H 1 4 LYS QD 3.165 . 4.530 3.944 3.674 4.149 . 0 0 "[ . 1 . 2]" 1
32 1 4 LYS HA 1 4 LYS HB3 2.230 . 2.660 2.472 2.434 2.528 . 0 0 "[ . 1 . 2]" 1
33 1 4 LYS HA 1 4 LYS QG 2.480 . 3.160 2.422 2.321 2.509 . 0 0 "[ . 1 . 2]" 1
34 1 4 LYS HA 1 4 LYS QD 3.230 . 4.660 4.068 3.916 4.227 . 0 0 "[ . 1 . 2]" 1
35 1 4 LYS HA 1 4 LYS QE 3.650 . 5.500 4.500 3.753 5.107 . 0 0 "[ . 1 . 2]" 1
36 1 4 LYS HB3 1 4 LYS QE 3.650 . 5.500 3.315 1.938 4.248 . 0 0 "[ . 1 . 2]" 1
37 1 4 LYS HB2 1 4 LYS QE 3.650 . 5.500 3.616 2.797 4.210 . 0 0 "[ . 1 . 2]" 1
38 1 4 LYS H 1 5 PHE H 3.180 . 4.560 4.463 4.428 4.530 . 0 0 "[ . 1 . 2]" 1
39 1 4 LYS HA 1 5 PHE H 2.225 . 2.650 2.578 2.508 2.649 . 0 0 "[ . 1 . 2]" 1
40 1 4 LYS HB3 1 5 PHE H 2.100 . 2.400 2.044 1.899 2.212 . 0 0 "[ . 1 . 2]" 1
41 1 4 LYS HB2 1 5 PHE H 2.725 . 3.650 3.229 3.129 3.370 . 0 0 "[ . 1 . 2]" 1
42 1 4 LYS QD 1 5 PHE H 3.220 . 4.640 4.361 3.813 4.674 0.034 9 0 "[ . 1 . 2]" 1
43 1 5 PHE H 1 5 PHE HA 2.355 . 2.910 2.805 2.777 2.831 . 0 0 "[ . 1 . 2]" 1
44 1 5 PHE H 1 5 PHE HB2 2.275 . 2.750 2.517 2.423 2.575 . 0 0 "[ . 1 . 2]" 1
45 1 5 PHE H 1 5 PHE HB3 2.275 . 2.750 2.509 2.431 2.580 . 0 0 "[ . 1 . 2]" 1
46 1 5 PHE HA 1 6 GLY H 2.100 . 2.400 2.096 2.068 2.129 . 0 0 "[ . 1 . 2]" 1
47 1 24 SER HB3 1 25 ASN H 3.055 . 4.310 4.018 3.596 4.314 0.004 10 0 "[ . 1 . 2]" 1
48 1 6 GLY H 1 7 TRP H 2.480 . 3.160 2.447 2.213 2.569 . 0 0 "[ . 1 . 2]" 1
49 1 7 TRP H 1 7 TRP HB2 2.155 . 2.510 2.374 2.330 2.419 . 0 0 "[ . 1 . 2]" 1
50 1 7 TRP H 1 7 TRP HB3 2.715 . 3.630 3.607 3.586 3.631 0.001 8 0 "[ . 1 . 2]" 1
51 1 7 TRP HB2 1 7 TRP HD1 2.785 . 3.770 3.290 3.219 3.351 . 0 0 "[ . 1 . 2]" 1
52 1 7 TRP HB3 1 7 TRP HD1 2.840 . 3.880 3.840 3.810 3.868 . 0 0 "[ . 1 . 2]" 1
53 1 7 TRP HB2 1 7 TRP HE3 2.650 . 3.500 3.412 3.323 3.470 . 0 0 "[ . 1 . 2]" 1
54 1 7 TRP HB3 1 7 TRP HE3 2.360 . 2.920 2.524 2.447 2.577 . 0 0 "[ . 1 . 2]" 1
55 1 7 TRP HA 1 7 TRP HB3 2.290 . 2.780 2.565 2.510 2.597 . 0 0 "[ . 1 . 2]" 1
56 1 7 TRP HA 1 8 LYS H 2.190 . 2.580 2.201 2.100 2.288 . 0 0 "[ . 1 . 2]" 1
57 1 7 TRP HB2 1 8 LYS H 2.970 . 4.140 4.013 3.807 4.064 . 0 0 "[ . 1 . 2]" 1
58 1 7 TRP HB3 1 8 LYS H 2.340 . 2.880 2.838 2.484 2.915 0.035 18 0 "[ . 1 . 2]" 1
59 1 8 LYS H 1 8 LYS QG 2.930 . 4.060 2.919 2.180 4.053 . 0 0 "[ . 1 . 2]" 1
60 1 8 LYS H 1 8 LYS QD 3.650 . 5.500 3.831 3.194 4.623 . 0 0 "[ . 1 . 2]" 1
61 1 31 LEU HB2 1 32 HIS H 3.650 . 5.500 4.034 3.725 4.209 . 0 0 "[ . 1 . 2]" 1
62 1 8 LYS HA 1 8 LYS QE 3.650 . 5.500 4.066 2.875 5.525 0.025 17 0 "[ . 1 . 2]" 1
63 1 8 LYS HA 1 9 CYS HB3 3.650 . 5.500 4.381 4.189 4.537 . 0 0 "[ . 1 . 2]" 1
64 1 8 LYS HA 1 8 LYS QD 2.795 . 3.790 2.371 1.952 3.681 . 0 0 "[ . 1 . 2]" 1
65 1 8 LYS HB2 1 8 LYS QE 3.650 . 5.500 4.059 2.042 4.560 . 0 0 "[ . 1 . 2]" 1
66 1 8 LYS HB3 1 8 LYS QE 3.650 . 5.500 3.991 2.040 4.547 . 0 0 "[ . 1 . 2]" 1
67 1 8 LYS HA 1 9 CYS H 2.100 . 2.400 2.124 1.978 2.266 . 0 0 "[ . 1 . 2]" 1
68 1 8 LYS HB2 1 9 CYS H 3.005 . 4.210 4.049 2.985 4.262 0.052 15 0 "[ . 1 . 2]" 1
69 1 8 LYS HB3 1 9 CYS H 3.005 . 4.210 3.485 2.264 4.200 . 0 0 "[ . 1 . 2]" 1
70 1 8 LYS QG 1 9 CYS H 3.415 . 5.030 3.911 2.822 4.699 . 0 0 "[ . 1 . 2]" 1
71 1 8 LYS QD 1 9 CYS H 2.750 . 3.700 3.245 2.329 3.815 0.115 5 0 "[ . 1 . 2]" 1
72 1 9 CYS H 1 9 CYS HB3 2.795 . 3.790 3.062 2.488 3.454 . 0 0 "[ . 1 . 2]" 1
73 1 9 CYS HA 1 9 CYS HB2 2.180 . 2.560 2.465 2.356 2.534 . 0 0 "[ . 1 . 2]" 1
74 1 9 CYS HA 1 9 CYS HB3 2.160 . 2.520 2.442 2.368 2.571 0.051 14 0 "[ . 1 . 2]" 1
75 1 9 CYS HA 1 10 ASN H 2.260 . 2.720 2.493 2.269 2.679 . 0 0 "[ . 1 . 2]" 1
76 1 9 CYS HB2 1 10 ASN H 2.220 . 2.640 2.274 1.935 2.648 0.008 18 0 "[ . 1 . 2]" 1
77 1 9 CYS HB3 1 10 ASN H 2.975 . 4.150 3.673 3.463 3.862 . 0 0 "[ . 1 . 2]" 1
78 1 10 ASN H 1 10 ASN HB2 2.450 . 3.100 2.503 2.349 2.661 . 0 0 "[ . 1 . 2]" 1
79 1 10 ASN HB3 1 10 ASN HD21 2.400 . 3.000 2.885 2.192 3.188 0.188 1 0 "[ . 1 . 2]" 1
80 1 10 ASN HB2 1 10 ASN HD21 2.335 . 2.870 2.229 1.940 2.821 . 0 0 "[ . 1 . 2]" 1
81 1 10 ASN HB3 1 10 ASN HD22 2.880 . 3.960 3.764 3.422 3.959 . 0 0 "[ . 1 . 2]" 1
82 1 10 ASN HB2 1 10 ASN HD22 2.650 . 3.500 3.464 3.352 3.633 0.133 9 0 "[ . 1 . 2]" 1
83 1 10 ASN HA 1 10 ASN HB3 2.360 . 2.920 2.527 2.478 2.582 . 0 0 "[ . 1 . 2]" 1
84 1 11 PRO HG2 1 12 ARG H 2.450 . 3.100 2.857 2.452 3.116 0.016 6 0 "[ . 1 . 2]" 1
85 1 12 ARG H 1 12 ARG HB3 2.705 . 3.610 3.599 3.535 3.633 0.023 7 0 "[ . 1 . 2]" 1
86 1 12 ARG H 1 12 ARG HB2 2.225 . 2.650 2.393 2.291 2.453 . 0 0 "[ . 1 . 2]" 1
87 1 3 LEU HG 1 15 LYS HB2 3.650 . 5.500 2.543 2.284 2.935 . 0 0 "[ . 1 . 2]" 1
88 1 12 ARG HA 1 12 ARG HB3 2.305 . 2.810 2.487 2.426 2.529 . 0 0 "[ . 1 . 2]" 1
89 1 12 ARG HA 1 12 ARG QD 2.835 . 3.870 2.837 1.920 4.033 0.163 3 0 "[ . 1 . 2]" 1
90 1 12 ARG HB3 1 13 ASN H 2.760 . 3.720 3.775 3.581 3.843 0.123 14 0 "[ . 1 . 2]" 1
91 1 12 ARG HB2 1 13 ASN H 2.505 . 3.210 2.918 2.670 3.125 . 0 0 "[ . 1 . 2]" 1
92 1 12 ARG H 1 13 ASN H 2.345 . 2.890 2.384 2.138 2.601 . 0 0 "[ . 1 . 2]" 1
93 1 13 ASN H 1 13 ASN HB2 2.840 . 3.880 3.400 3.079 3.943 0.063 3 0 "[ . 1 . 2]" 1
94 1 13 ASN H 1 13 ASN HB3 2.840 . 3.880 2.933 2.611 3.462 . 0 0 "[ . 1 . 2]" 1
95 1 13 ASN HB2 1 13 ASN HD21 2.640 . 3.480 2.839 2.221 3.462 . 0 0 "[ . 1 . 2]" 1
96 1 13 ASN HB3 1 13 ASN HD21 2.640 . 3.480 2.539 2.171 3.489 0.009 8 0 "[ . 1 . 2]" 1
97 1 13 ASN H 1 14 ASP H 2.930 . 4.060 3.889 3.660 4.115 0.055 6 0 "[ . 1 . 2]" 1
98 1 13 ASN HA 1 14 ASP H 2.100 . 2.400 2.109 2.022 2.182 . 0 0 "[ . 1 . 2]" 1
99 1 14 ASP H 1 14 ASP HB2 2.300 . 2.800 2.581 2.452 2.784 . 0 0 "[ . 1 . 2]" 1
100 1 14 ASP HA 1 14 ASP HB2 2.300 . 2.800 2.505 2.430 2.561 . 0 0 "[ . 1 . 2]" 1
101 1 14 ASP HA 1 15 LYS H 2.100 . 2.400 2.130 2.064 2.217 . 0 0 "[ . 1 . 2]" 1
102 1 14 ASP HB3 1 15 LYS H 3.075 . 4.350 4.143 3.996 4.249 . 0 0 "[ . 1 . 2]" 1
103 1 14 ASP HB2 1 15 LYS H 3.235 . 4.670 4.295 4.170 4.420 . 0 0 "[ . 1 . 2]" 1
104 1 15 LYS H 1 15 LYS HB3 2.795 . 3.790 3.749 3.649 3.794 0.004 19 0 "[ . 1 . 2]" 1
105 1 15 LYS H 1 15 LYS HB2 2.225 . 2.650 2.606 2.460 2.663 0.013 11 0 "[ . 1 . 2]" 1
106 1 15 LYS H 1 15 LYS QG 2.625 . 3.450 3.082 2.886 3.317 . 0 0 "[ . 1 . 2]" 1
107 1 15 LYS H 1 15 LYS QD 2.920 . 4.040 4.003 3.736 4.091 0.051 10 0 "[ . 1 . 2]" 1
108 1 15 LYS HA 1 15 LYS HB3 2.385 . 2.970 2.521 2.475 2.590 . 0 0 "[ . 1 . 2]" 1
109 1 15 LYS HA 1 15 LYS QG 2.665 . 3.530 2.936 2.793 3.080 . 0 0 "[ . 1 . 2]" 1
110 1 15 LYS HA 1 15 LYS QD 2.695 . 3.590 2.049 1.826 2.217 . 0 0 "[ . 1 . 2]" 1
111 1 15 LYS HA 1 15 LYS QE 2.690 . 3.580 2.947 2.315 3.697 0.117 14 0 "[ . 1 . 2]" 1
112 1 15 LYS HB3 1 15 LYS QE 3.650 . 5.500 2.433 1.977 4.160 . 0 0 "[ . 1 . 2]" 1
113 1 15 LYS H 1 16 CYS H 2.455 . 3.110 2.305 2.066 2.608 . 0 0 "[ . 1 . 2]" 1
114 1 15 LYS HA 1 16 CYS H 2.405 . 3.010 2.989 2.924 3.046 0.036 9 0 "[ . 1 . 2]" 1
115 1 3 LEU HG 1 16 CYS H 3.275 . 4.750 4.641 4.492 4.765 0.015 12 0 "[ . 1 . 2]" 1
116 1 15 LYS HB2 1 16 CYS H 3.405 . 5.010 3.996 3.862 4.147 . 0 0 "[ . 1 . 2]" 1
117 1 16 CYS H 1 16 CYS HA 2.360 . 2.920 2.870 2.829 2.896 . 0 0 "[ . 1 . 2]" 1
118 1 16 CYS H 1 16 CYS HB2 2.235 . 2.670 2.533 2.391 2.599 . 0 0 "[ . 1 . 2]" 1
119 1 16 CYS HA 1 16 CYS HB3 2.320 . 2.840 2.441 2.412 2.537 . 0 0 "[ . 1 . 2]" 1
120 1 16 CYS HA 1 17 CYS H 2.175 . 2.550 2.352 2.275 2.492 . 0 0 "[ . 1 . 2]" 1
121 1 16 CYS HB3 1 17 CYS H 2.415 . 3.030 2.605 2.340 2.729 . 0 0 "[ . 1 . 2]" 1
122 1 16 CYS HB2 1 17 CYS H 2.705 . 3.610 3.620 3.464 3.671 0.061 19 0 "[ . 1 . 2]" 1
123 1 17 CYS H 1 17 CYS HA 2.335 . 2.870 2.803 2.777 2.837 . 0 0 "[ . 1 . 2]" 1
124 1 17 CYS H 1 17 CYS HB3 2.745 . 3.690 3.572 3.546 3.587 . 0 0 "[ . 1 . 2]" 1
125 1 17 CYS H 1 17 CYS HB2 2.200 . 2.600 2.495 2.413 2.562 . 0 0 "[ . 1 . 2]" 1
126 1 17 CYS HA 1 17 CYS HB3 2.265 . 2.730 2.464 2.416 2.505 . 0 0 "[ . 1 . 2]" 1
127 1 17 CYS HA 1 18 SER H 2.175 . 2.550 2.463 2.389 2.557 0.007 18 0 "[ . 1 . 2]" 1
128 1 17 CYS HB3 1 18 SER H 2.175 . 2.550 2.361 2.170 2.571 0.021 6 0 "[ . 1 . 2]" 1
129 1 17 CYS HB2 1 18 SER H 2.815 . 3.830 3.536 3.362 3.643 . 0 0 "[ . 1 . 2]" 1
130 1 17 CYS H 1 18 SER H 3.215 . 4.630 4.639 4.606 4.656 0.026 13 0 "[ . 1 . 2]" 1
131 1 18 SER H 1 18 SER HA 2.295 . 2.790 2.794 2.756 2.814 0.024 6 0 "[ . 1 . 2]" 1
132 1 18 SER H 1 18 SER QB 2.110 . 2.420 2.399 2.221 2.458 0.038 18 0 "[ . 1 . 2]" 1
133 1 18 SER HA 1 18 SER QB 2.275 . 2.750 2.339 2.169 2.403 . 0 0 "[ . 1 . 2]" 1
134 1 18 SER HA 1 19 GLY H 2.100 . 2.400 2.165 2.126 2.217 . 0 0 "[ . 1 . 2]" 1
135 1 18 SER QB 1 19 GLY H 2.780 . 3.760 3.325 2.860 3.764 0.004 6 0 "[ . 1 . 2]" 1
136 1 19 GLY H 1 20 LEU H 2.435 . 3.070 2.309 2.153 2.542 . 0 0 "[ . 1 . 2]" 1
137 1 20 LEU H 1 20 LEU HB3 2.380 . 2.960 2.676 2.498 2.826 . 0 0 "[ . 1 . 2]" 1
138 1 20 LEU H 1 20 LEU HB2 2.300 . 2.800 2.644 2.576 2.781 . 0 0 "[ . 1 . 2]" 1
139 1 20 LEU H 1 20 LEU MD1 2.875 . 3.950 4.032 3.996 4.088 0.138 19 0 "[ . 1 . 2]" 1
140 1 20 LEU H 1 20 LEU MD2 3.165 . 4.530 4.340 4.217 4.460 . 0 0 "[ . 1 . 2]" 1
141 1 20 LEU HA 1 20 LEU HG 2.340 . 2.880 2.822 2.700 2.936 0.056 19 0 "[ . 1 . 2]" 1
142 1 20 LEU HA 1 20 LEU MD1 2.185 . 2.570 2.005 1.915 2.085 . 0 0 "[ . 1 . 2]" 1
143 1 20 LEU HA 1 20 LEU MD2 2.855 . 3.910 3.821 3.799 3.843 . 0 0 "[ . 1 . 2]" 1
144 1 20 LEU HA 1 21 LYS H 2.105 . 2.410 2.344 2.244 2.413 0.003 3 0 "[ . 1 . 2]" 1
145 1 20 LEU HB3 1 21 LYS H 2.845 . 3.890 3.681 3.483 3.901 0.011 19 0 "[ . 1 . 2]" 1
146 1 20 LEU HB2 1 21 LYS H 3.650 . 5.500 4.297 4.206 4.347 . 0 0 "[ . 1 . 2]" 1
147 1 20 LEU HG 1 21 LYS H 2.255 . 2.710 2.658 2.413 2.764 0.054 14 0 "[ . 1 . 2]" 1
148 1 20 LEU MD1 1 21 LYS H 2.765 . 3.730 3.124 2.581 3.335 . 0 0 "[ . 1 . 2]" 1
149 1 20 LEU MD2 1 21 LYS H 3.105 . 4.410 4.214 4.046 4.320 . 0 0 "[ . 1 . 2]" 1
150 1 21 LYS H 1 21 LYS HB2 2.560 . 3.320 3.244 2.861 3.362 0.042 17 0 "[ . 1 . 2]" 1
151 1 21 LYS H 1 21 LYS HB3 2.560 . 3.320 2.894 2.741 3.359 0.039 20 0 "[ . 1 . 2]" 1
152 1 21 LYS H 1 21 LYS QG 3.070 . 4.340 4.162 4.069 4.318 . 0 0 "[ . 1 . 2]" 1
153 1 21 LYS HA 1 21 LYS QE 3.650 . 5.500 4.392 2.029 5.121 . 0 0 "[ . 1 . 2]" 1
154 1 21 LYS HA 1 21 LYS QG 2.430 . 3.060 2.512 2.186 3.010 . 0 0 "[ . 1 . 2]" 1
155 1 21 LYS HA 1 21 LYS QD 3.250 . 4.700 3.729 2.004 4.268 . 0 0 "[ . 1 . 2]" 1
156 1 21 LYS HB2 1 22 CYS H 2.980 . 4.160 4.010 3.913 4.139 . 0 0 "[ . 1 . 2]" 1
157 1 21 LYS HB3 1 22 CYS H 2.980 . 4.160 3.818 2.981 3.984 . 0 0 "[ . 1 . 2]" 1
158 1 21 LYS QG 1 22 CYS H 2.395 . 2.990 2.400 2.213 2.990 0.000 9 0 "[ . 1 . 2]" 1
159 1 21 LYS HA 1 22 CYS H 2.185 . 2.570 2.145 2.020 2.296 . 0 0 "[ . 1 . 2]" 1
160 1 22 CYS H 1 22 CYS HB2 2.390 . 2.980 2.553 2.407 2.953 . 0 0 "[ . 1 . 2]" 1
161 1 22 CYS H 1 22 CYS HB3 2.390 . 2.980 2.482 2.356 2.594 . 0 0 "[ . 1 . 2]" 1
162 1 22 CYS HA 1 23 GLY H 2.100 . 2.400 2.167 2.124 2.202 . 0 0 "[ . 1 . 2]" 1
163 1 23 GLY HA3 1 24 SER H 2.330 . 2.860 2.793 2.480 2.950 0.090 12 0 "[ . 1 . 2]" 1
164 1 23 GLY HA2 1 24 SER H 2.330 . 2.860 2.282 2.089 2.676 . 0 0 "[ . 1 . 2]" 1
165 1 24 SER H 1 24 SER HB2 2.815 . 3.830 3.506 3.426 3.595 . 0 0 "[ . 1 . 2]" 1
166 1 24 SER H 1 24 SER HB3 2.815 . 3.830 2.867 2.679 3.039 . 0 0 "[ . 1 . 2]" 1
167 1 24 SER HA 1 24 SER HB2 2.320 . 2.840 2.568 2.527 2.619 . 0 0 "[ . 1 . 2]" 1
168 1 24 SER HA 1 24 SER HB3 2.320 . 2.840 2.354 2.324 2.401 . 0 0 "[ . 1 . 2]" 1
169 1 24 SER HB2 1 25 ASN H 3.055 . 4.310 3.474 2.996 3.885 . 0 0 "[ . 1 . 2]" 1
170 1 25 ASN H 1 25 ASN QB 2.710 . 3.620 2.578 2.229 3.409 . 0 0 "[ . 1 . 2]" 1
171 1 25 ASN HA 1 25 ASN QB 2.205 . 2.610 2.336 2.185 2.431 . 0 0 "[ . 1 . 2]" 1
172 1 25 ASN QB 1 26 HIS H 3.235 . 4.670 3.282 2.182 3.965 . 0 0 "[ . 1 . 2]" 1
173 1 26 HIS HB2 1 26 HIS HD2 2.765 . 3.730 3.224 2.625 3.841 0.111 16 0 "[ . 1 . 2]" 1
174 1 26 HIS HB3 1 26 HIS HD2 2.765 . 3.730 3.316 2.663 3.850 0.120 17 0 "[ . 1 . 2]" 1
175 1 26 HIS HA 1 27 ASN H 2.405 . 3.010 2.375 2.119 2.687 . 0 0 "[ . 1 . 2]" 1
176 1 27 ASN H 1 27 ASN HB3 2.805 . 3.810 3.192 2.540 3.820 0.010 6 0 "[ . 1 . 2]" 1
177 1 27 ASN H 1 27 ASN HB2 2.505 . 3.210 2.735 2.357 3.167 . 0 0 "[ . 1 . 2]" 1
178 1 27 ASN HB2 1 27 ASN HD21 2.535 . 3.270 3.169 2.242 3.543 0.273 13 0 "[ . 1 . 2]" 1
179 1 27 ASN HB2 1 27 ASN HD22 2.780 . 3.760 3.892 3.473 4.064 0.304 7 0 "[ . 1 . 2]" 1
180 1 27 ASN HA 1 27 ASN HB3 2.235 . 2.670 2.770 2.418 3.036 0.366 15 0 "[ . 1 . 2]" 1
181 1 27 ASN HA 1 28 TRP H 2.345 . 2.890 2.743 2.129 2.987 0.097 20 0 "[ . 1 . 2]" 1
182 1 27 ASN HB3 1 28 TRP H 3.260 . 4.720 4.116 3.675 4.425 . 0 0 "[ . 1 . 2]" 1
183 1 28 TRP H 1 28 TRP HB2 2.930 . 4.060 3.881 3.821 3.957 . 0 0 "[ . 1 . 2]" 1
184 1 28 TRP H 1 28 TRP HB3 2.720 . 3.640 3.405 3.149 3.587 . 0 0 "[ . 1 . 2]" 1
185 1 28 TRP HA 1 28 TRP HB2 2.180 . 2.560 2.512 2.448 2.551 . 0 0 "[ . 1 . 2]" 1
186 1 28 TRP HA 1 28 TRP HB3 2.240 . 2.680 2.385 2.344 2.461 . 0 0 "[ . 1 . 2]" 1
187 1 28 TRP HB2 1 28 TRP HD1 2.680 . 3.560 3.252 3.066 3.369 . 0 0 "[ . 1 . 2]" 1
188 1 28 TRP HB2 1 28 TRP HE3 2.630 . 3.460 3.442 3.328 3.567 0.107 3 0 "[ . 1 . 2]" 1
189 1 28 TRP HB3 1 28 TRP HE3 2.405 . 3.010 2.490 2.241 2.635 . 0 0 "[ . 1 . 2]" 1
190 1 28 TRP HA 1 29 CYS H 2.250 . 2.700 2.265 2.160 2.388 . 0 0 "[ . 1 . 2]" 1
191 1 28 TRP HB2 1 29 CYS H 2.470 . 3.140 2.399 2.260 2.589 . 0 0 "[ . 1 . 2]" 1
192 1 28 TRP HB3 1 29 CYS H 2.675 . 3.550 3.588 3.529 3.634 0.084 3 0 "[ . 1 . 2]" 1
193 1 29 CYS H 1 29 CYS HB2 2.225 . 2.650 2.299 2.200 2.412 . 0 0 "[ . 1 . 2]" 1
194 1 29 CYS H 1 29 CYS HB3 2.735 . 3.670 3.549 3.500 3.620 . 0 0 "[ . 1 . 2]" 1
195 1 29 CYS HA 1 29 CYS HB3 2.405 . 3.010 2.567 2.501 2.670 . 0 0 "[ . 1 . 2]" 1
196 1 29 CYS HA 1 30 LYS H 2.100 . 2.400 2.128 2.002 2.190 . 0 0 "[ . 1 . 2]" 1
197 1 29 CYS HB2 1 30 LYS H 3.400 . 5.000 4.367 4.311 4.410 . 0 0 "[ . 1 . 2]" 1
198 1 29 CYS HB3 1 30 LYS H 2.745 . 3.690 3.648 3.443 3.720 0.030 10 0 "[ . 1 . 2]" 1
199 1 30 LYS H 1 30 LYS HB2 2.430 . 3.060 2.585 2.487 2.688 . 0 0 "[ . 1 . 2]" 1
200 1 30 LYS H 1 30 LYS HB3 2.855 . 3.910 3.726 3.652 3.800 . 0 0 "[ . 1 . 2]" 1
201 1 30 LYS H 1 30 LYS QG 2.445 . 3.090 2.857 2.527 3.117 0.027 20 0 "[ . 1 . 2]" 1
202 1 30 LYS HA 1 30 LYS QD 3.335 . 4.870 3.499 1.977 4.309 . 0 0 "[ . 1 . 2]" 1
203 1 30 LYS HA 1 30 LYS QE 3.245 . 4.690 3.870 2.863 4.592 . 0 0 "[ . 1 . 2]" 1
204 1 30 LYS HB2 1 30 LYS QE 3.650 . 5.500 3.461 2.932 4.506 . 0 0 "[ . 1 . 2]" 1
205 1 3 LEU HB2 1 16 CYS HB3 3.650 . 5.500 3.666 3.468 3.796 . 0 0 "[ . 1 . 2]" 1
206 1 30 LYS HB3 1 30 LYS QE 3.650 . 5.500 2.534 1.907 4.232 . 0 0 "[ . 1 . 2]" 1
207 1 30 LYS HA 1 31 LEU H 2.620 . 3.440 2.566 2.399 2.840 . 0 0 "[ . 1 . 2]" 1
208 1 30 LYS HB2 1 31 LEU H 2.715 . 3.630 3.341 2.798 3.639 0.009 10 0 "[ . 1 . 2]" 1
209 1 30 LYS HB3 1 31 LEU H 2.365 . 2.930 2.196 1.837 2.400 . 0 0 "[ . 1 . 2]" 1
210 1 30 LYS QG 1 31 LEU H 3.000 . 4.200 3.982 3.561 4.232 0.032 1 0 "[ . 1 . 2]" 1
211 1 31 LEU H 1 31 LEU HB2 2.170 . 2.540 2.468 2.396 2.519 . 0 0 "[ . 1 . 2]" 1
212 1 31 LEU H 1 31 LEU HB3 2.785 . 3.770 3.585 3.559 3.616 . 0 0 "[ . 1 . 2]" 1
213 1 20 LEU MD1 1 31 LEU H 2.880 . 3.960 3.553 3.090 3.962 0.002 4 0 "[ . 1 . 2]" 1
214 1 31 LEU H 1 31 LEU MD1 3.030 . 4.260 3.626 3.550 3.718 . 0 0 "[ . 1 . 2]" 1
215 1 31 LEU H 1 31 LEU MD2 3.030 . 4.260 3.291 2.084 3.579 . 0 0 "[ . 1 . 2]" 1
216 1 31 LEU HA 1 31 LEU HB3 2.325 . 2.850 2.468 2.437 2.588 . 0 0 "[ . 1 . 2]" 1
217 1 20 LEU MD1 1 31 LEU HA 2.155 . 2.510 2.058 1.894 2.302 . 0 0 "[ . 1 . 2]" 1
218 1 31 LEU HA 1 32 HIS H 2.100 . 2.400 2.195 2.113 2.401 0.001 4 0 "[ . 1 . 2]" 1
219 1 20 LEU MD1 1 32 HIS H 2.795 . 3.790 3.422 3.055 3.792 0.002 10 0 "[ . 1 . 2]" 1
220 1 32 HIS H 1 32 HIS HB2 2.430 . 3.060 2.714 2.501 3.093 0.033 10 0 "[ . 1 . 2]" 1
221 1 32 HIS H 1 32 HIS HB3 2.430 . 3.060 2.572 2.434 2.836 . 0 0 "[ . 1 . 2]" 1
222 1 28 TRP HZ2 1 30 LYS QE 3.080 . 4.360 4.353 3.774 4.435 0.075 6 0 "[ . 1 . 2]" 1
223 1 32 HIS HA 1 33 LEU H 2.205 . 2.610 2.142 2.052 2.374 . 0 0 "[ . 1 . 2]" 1
224 1 32 HIS HB2 1 33 LEU H 3.205 . 4.610 4.388 4.098 4.535 . 0 0 "[ . 1 . 2]" 1
225 1 32 HIS HB3 1 33 LEU H 3.205 . 4.610 4.257 3.803 4.365 . 0 0 "[ . 1 . 2]" 1
226 1 33 LEU H 1 33 LEU MD1 3.505 . 5.210 3.952 2.458 4.417 . 0 0 "[ . 1 . 2]" 1
227 1 33 LEU H 1 33 LEU MD2 3.505 . 5.210 4.002 2.605 4.697 . 0 0 "[ . 1 . 2]" 1
228 1 33 LEU HA 1 33 LEU MD1 3.420 . 5.040 3.012 2.034 3.917 . 0 0 "[ . 1 . 2]" 1
229 1 33 LEU HA 1 33 LEU MD2 3.420 . 5.040 3.057 2.106 3.932 . 0 0 "[ . 1 . 2]" 1
230 1 10 ASN HA 1 11 PRO HD2 2.170 . 2.540 2.056 1.955 2.400 . 0 0 "[ . 1 . 2]" 1
231 1 10 ASN HA 1 11 PRO HD3 2.170 . 2.540 2.490 2.360 2.554 0.014 2 0 "[ . 1 . 2]" 1
232 1 4 LYS HB2 1 7 TRP HE1 2.520 . 3.240 2.687 2.532 2.836 . 0 0 "[ . 1 . 2]" 1
233 1 4 LYS HB3 1 7 TRP HE1 2.900 . 4.000 3.949 3.833 4.016 0.016 3 0 "[ . 1 . 2]" 1
234 1 28 TRP HE1 1 30 LYS QG 2.800 . 3.800 2.455 1.985 3.026 . 0 0 "[ . 1 . 2]" 1
235 1 28 TRP HE1 1 30 LYS QE 2.900 . 4.000 3.242 2.740 4.018 0.018 16 0 "[ . 1 . 2]" 1
236 1 3 LEU H 1 17 CYS H 2.725 . 3.650 3.605 3.407 3.697 0.047 19 0 "[ . 1 . 2]" 1
237 1 21 LYS H 1 30 LYS H 2.745 . 3.690 3.119 2.976 3.453 . 0 0 "[ . 1 . 2]" 1
238 1 21 LYS H 1 29 CYS HB3 3.250 . 4.700 4.188 3.607 4.356 . 0 0 "[ . 1 . 2]" 1
239 1 14 ASP HB3 1 16 CYS H 2.945 . 4.090 4.089 3.959 4.188 0.098 10 0 "[ . 1 . 2]" 1
240 1 3 LEU HB2 1 16 CYS H 3.265 . 4.730 4.038 3.912 4.270 . 0 0 "[ . 1 . 2]" 1
241 1 17 CYS H 1 20 LEU MD2 2.485 . 3.170 2.232 1.976 2.496 . 0 0 "[ . 1 . 2]" 1
242 1 3 LEU MD1 1 10 ASN H 3.040 . 4.280 3.644 3.068 4.246 . 0 0 "[ . 1 . 2]" 1
243 1 6 GLY H 1 20 LEU MD2 2.865 . 3.930 3.765 3.336 3.955 0.025 4 0 "[ . 1 . 2]" 1
244 1 6 GLY H 1 29 CYS HB3 2.785 . 3.770 3.736 3.603 3.823 0.053 15 0 "[ . 1 . 2]" 1
245 1 6 GLY H 1 29 CYS HB2 2.435 . 3.070 2.788 2.562 3.124 0.054 19 0 "[ . 1 . 2]" 1
246 1 3 LEU H 1 15 LYS HB3 3.065 . 4.330 3.579 3.210 3.894 . 0 0 "[ . 1 . 2]" 1
247 1 20 LEU HA 1 32 HIS H 2.465 . 3.130 2.539 2.213 2.942 . 0 0 "[ . 1 . 2]" 1
248 1 22 CYS HA 1 30 LYS H 2.640 . 3.480 3.243 2.522 3.521 0.041 19 0 "[ . 1 . 2]" 1
249 1 21 LYS H 1 31 LEU HA 3.150 . 4.500 3.710 3.431 3.984 . 0 0 "[ . 1 . 2]" 1
250 1 10 ASN HA 1 12 ARG H 3.170 . 4.540 3.954 3.571 4.330 . 0 0 "[ . 1 . 2]" 1
251 1 4 LYS H 1 7 TRP HE3 2.565 . 3.330 3.118 2.906 3.259 . 0 0 "[ . 1 . 2]" 1
252 1 3 LEU HA 1 7 TRP HE3 2.330 . 2.860 2.602 2.389 2.906 0.046 19 0 "[ . 1 . 2]" 1
253 1 27 ASN HA 1 27 ASN HD21 2.375 . 2.950 2.090 1.784 2.912 0.016 9 0 "[ . 1 . 2]" 1
254 1 3 LEU MD2 1 7 TRP HE3 2.155 . 2.510 1.929 1.849 2.064 . 0 0 "[ . 1 . 2]" 1
255 1 3 LEU HB3 1 7 TRP HE3 2.485 . 3.170 3.037 2.831 3.173 0.003 17 0 "[ . 1 . 2]" 1
256 1 3 LEU HB2 1 7 TRP HE3 3.225 . 4.650 4.547 4.382 4.635 . 0 0 "[ . 1 . 2]" 1
257 1 12 ARG H 1 12 ARG QD 3.135 . 4.470 3.765 1.907 4.470 0.000 7 0 "[ . 1 . 2]" 1
258 1 23 GLY H 1 30 LYS H 2.980 . 4.160 3.623 2.938 4.194 0.034 16 0 "[ . 1 . 2]" 1
259 1 7 TRP H 1 29 CYS H 2.715 . 3.630 3.203 2.929 3.387 . 0 0 "[ . 1 . 2]" 1
260 1 7 TRP H 1 7 TRP HD1 2.635 . 3.470 2.673 2.479 2.867 . 0 0 "[ . 1 . 2]" 1
261 1 3 LEU MD1 1 16 CYS H 2.755 . 3.710 3.703 3.527 3.764 0.054 6 0 "[ . 1 . 2]" 1
262 1 17 CYS H 1 20 LEU HG 3.440 . 5.080 4.359 4.126 4.510 . 0 0 "[ . 1 . 2]" 1
263 1 17 CYS H 1 20 LEU HB3 2.745 . 3.690 2.877 2.678 3.015 . 0 0 "[ . 1 . 2]" 1
264 1 2 CYS HB2 1 17 CYS H 2.495 . 3.190 2.796 2.567 2.905 . 0 0 "[ . 1 . 2]" 1
265 1 2 CYS HB3 1 17 CYS H 3.185 . 4.570 4.454 4.215 4.579 0.009 8 0 "[ . 1 . 2]" 1
266 1 14 ASP HA 1 16 CYS H 2.840 . 3.880 3.502 3.300 3.818 . 0 0 "[ . 1 . 2]" 1
267 1 9 CYS H 1 28 TRP HA 2.645 . 3.490 2.510 2.044 2.947 . 0 0 "[ . 1 . 2]" 1
268 1 7 TRP HA 1 7 TRP HD1 2.285 . 2.770 2.784 2.731 2.837 0.067 17 0 "[ . 1 . 2]" 1
269 1 3 LEU HA 1 7 TRP HZ3 2.750 . 3.700 3.611 3.340 3.756 0.056 15 0 "[ . 1 . 2]" 1
270 1 3 LEU HB3 1 7 TRP HZ3 3.550 . 5.300 5.162 4.942 5.319 0.019 1 0 "[ . 1 . 2]" 1
271 1 4 LYS QD 1 7 TRP HZ2 2.675 . 3.550 2.585 2.404 2.930 . 0 0 "[ . 1 . 2]" 1
272 1 3 LEU MD2 1 7 TRP HZ3 2.705 . 3.610 3.011 2.793 3.258 . 0 0 "[ . 1 . 2]" 1
273 1 28 TRP HD1 1 30 LYS QD 2.905 . 4.010 3.390 2.835 4.023 0.013 13 0 "[ . 1 . 2]" 1
274 1 26 HIS HB3 1 28 TRP HD1 2.895 . 3.990 3.339 2.160 4.029 0.039 18 0 "[ . 1 . 2]" 1
275 1 28 TRP HD1 1 30 LYS QG 2.590 . 3.380 2.100 1.909 2.587 . 0 0 "[ . 1 . 2]" 1
276 1 8 LYS HA 1 28 TRP HA 2.185 . 2.570 2.325 1.993 2.618 0.048 11 0 "[ . 1 . 2]" 1
277 1 20 LEU HA 1 31 LEU HA 2.340 . 2.880 2.570 2.211 2.801 . 0 0 "[ . 1 . 2]" 1
278 1 4 LYS H 1 7 TRP HB2 2.685 . 3.570 2.694 2.493 2.826 . 0 0 "[ . 1 . 2]" 1
279 1 27 ASN HA 1 27 ASN HD22 2.760 . 3.720 3.549 3.427 3.757 0.037 1 0 "[ . 1 . 2]" 1
280 1 3 LEU HG 1 7 TRP HE3 3.130 . 4.460 4.403 4.261 4.482 0.022 10 0 "[ . 1 . 2]" 1
281 1 5 PHE QD 1 20 LEU MD1 2.225 . 2.650 1.921 1.820 2.009 . 0 0 "[ . 1 . 2]" 1
282 1 5 PHE QD 1 20 LEU MD2 2.640 . 3.480 3.510 3.491 3.552 0.072 15 0 "[ . 1 . 2]" 1
283 1 14 ASP H 1 14 ASP HB3 2.250 . 2.700 2.533 2.401 2.623 . 0 0 "[ . 1 . 2]" 1
284 1 31 LEU H 1 31 LEU HG 2.945 . 4.090 2.426 2.206 4.052 . 0 0 "[ . 1 . 2]" 1
285 1 4 LYS HB2 1 7 TRP HD1 2.535 . 3.270 3.227 3.094 3.310 0.040 8 0 "[ . 1 . 2]" 1
286 1 5 PHE HA 1 5 PHE QD 2.390 . 2.980 2.622 2.337 2.965 . 0 0 "[ . 1 . 2]" 1
287 1 26 HIS HB2 1 28 TRP HD1 2.895 . 3.990 3.628 2.919 4.007 0.017 11 0 "[ . 1 . 2]" 1
288 1 5 PHE QE 1 31 LEU HB2 3.035 . 4.270 3.983 3.274 4.281 0.011 4 0 "[ . 1 . 2]" 1
289 1 5 PHE QE 1 20 LEU MD1 2.805 . 3.810 3.695 3.371 3.844 0.034 8 0 "[ . 1 . 2]" 1
290 1 3 LEU MD1 1 15 LYS H 2.590 . 3.380 2.782 2.391 3.132 . 0 0 "[ . 1 . 2]" 1
291 1 28 TRP HZ2 1 30 LYS QG 3.180 . 4.560 4.594 4.433 4.643 0.083 18 0 "[ . 1 . 2]" 1
292 1 7 TRP H 1 29 CYS HB2 2.405 . 3.010 2.450 2.341 2.712 . 0 0 "[ . 1 . 2]" 1
293 1 18 SER HA 1 20 LEU H 2.745 . 3.690 3.243 3.005 3.372 . 0 0 "[ . 1 . 2]" 1
294 1 5 PHE HA 1 7 TRP H 2.875 . 3.950 3.412 3.313 3.547 . 0 0 "[ . 1 . 2]" 1
295 1 7 TRP H 1 29 CYS HB3 2.875 . 3.950 4.032 3.979 4.065 0.115 20 0 "[ . 1 . 2]" 1
296 1 3 LEU H 1 16 CYS HA 2.320 . 2.840 2.376 2.088 2.542 . 0 0 "[ . 1 . 2]" 1
297 1 2 CYS HB3 1 17 CYS HA 2.530 . 3.260 2.839 2.599 3.190 . 0 0 "[ . 1 . 2]" 1
298 1 2 CYS HB2 1 17 CYS HA 2.280 . 2.760 2.253 2.062 2.598 . 0 0 "[ . 1 . 2]" 1
299 1 3 LEU HG 1 16 CYS HA 2.645 . 3.490 3.518 3.460 3.553 0.063 14 0 "[ . 1 . 2]" 1
300 1 3 LEU HB2 1 16 CYS HA 2.110 . 2.420 2.036 1.955 2.330 . 0 0 "[ . 1 . 2]" 1
301 1 5 PHE HA 1 20 LEU MD1 2.355 . 2.910 2.573 2.257 2.903 . 0 0 "[ . 1 . 2]" 1
302 1 5 PHE HA 1 20 LEU MD2 2.100 . 2.400 2.198 2.053 2.283 . 0 0 "[ . 1 . 2]" 1
303 1 16 CYS HB3 1 20 LEU HG 2.600 . 3.400 2.768 2.400 3.046 . 0 0 "[ . 1 . 2]" 1
304 1 16 CYS HB3 1 20 LEU HB3 2.160 . 2.520 2.415 2.148 2.552 0.032 20 0 "[ . 1 . 2]" 1
305 1 1 ASP QB 1 2 CYS H 2.475 . 3.150 2.718 1.991 3.207 0.057 4 0 "[ . 1 . 2]" 1
306 1 5 PHE H 1 5 PHE QB 2.060 . 2.320 2.237 2.196 2.265 . 0 0 "[ . 1 . 2]" 1
307 1 5 PHE QB 1 6 GLY H 3.070 . 4.340 3.782 3.695 3.848 . 0 0 "[ . 1 . 2]" 1
308 1 5 PHE QE 1 31 LEU QD 2.855 . 3.910 3.020 2.198 3.346 . 0 0 "[ . 1 . 2]" 1
309 1 5 PHE HZ 1 31 LEU QD 2.900 . 4.000 3.860 3.603 4.031 0.031 11 0 "[ . 1 . 2]" 1
310 1 6 GLY H 1 6 GLY QA 2.175 . 2.550 2.243 2.219 2.284 . 0 0 "[ . 1 . 2]" 1
311 1 6 GLY QA 1 7 TRP H 2.440 . 3.080 2.937 2.861 2.960 . 0 0 "[ . 1 . 2]" 1
312 1 6 GLY QA 1 7 TRP HD1 2.925 . 4.050 3.465 3.365 3.613 . 0 0 "[ . 1 . 2]" 1
313 1 8 LYS H 1 8 LYS QB 2.290 . 2.780 2.369 2.154 2.595 . 0 0 "[ . 1 . 2]" 1
314 1 8 LYS QB 1 9 CYS H 2.720 . 3.640 3.229 2.242 3.694 0.054 11 0 "[ . 1 . 2]" 1
315 1 10 ASN HA 1 11 PRO QD 2.000 . 2.200 1.958 1.885 2.120 . 0 0 "[ . 1 . 2]" 1
316 1 10 ASN HB3 1 12 ARG QG 3.570 . 5.340 4.508 3.611 5.374 0.034 15 0 "[ . 1 . 2]" 1
317 1 12 ARG H 1 12 ARG QG 2.525 . 3.250 2.578 2.360 3.333 0.083 19 0 "[ . 1 . 2]" 1
318 1 13 ASN H 1 13 ASN QB 2.485 . 3.170 2.768 2.480 3.228 0.058 12 0 "[ . 1 . 2]" 1
319 1 13 ASN QB 1 13 ASN HD21 2.350 . 2.900 2.184 2.116 2.264 . 0 0 "[ . 1 . 2]" 1
320 1 13 ASN QB 1 13 ASN HD22 2.625 . 3.450 3.248 3.188 3.313 . 0 0 "[ . 1 . 2]" 1
321 1 13 ASN QB 1 14 ASP H 3.095 . 4.390 3.758 2.932 3.988 . 0 0 "[ . 1 . 2]" 1
322 1 19 GLY H 1 19 GLY QA 2.115 . 2.430 2.260 2.213 2.298 . 0 0 "[ . 1 . 2]" 1
323 1 19 GLY QA 1 20 LEU H 2.405 . 3.010 2.870 2.808 2.901 . 0 0 "[ . 1 . 2]" 1
324 1 20 LEU HA 1 32 HIS QB 2.815 . 3.830 3.113 2.874 3.842 0.012 10 0 "[ . 1 . 2]" 1
325 1 20 LEU MD1 1 31 LEU QD 3.620 . 5.440 2.114 2.010 2.466 . 0 0 "[ . 1 . 2]" 1
326 1 21 LYS H 1 32 HIS QB 2.880 . 3.960 3.356 2.840 3.900 . 0 0 "[ . 1 . 2]" 1
327 1 21 LYS HA 1 32 HIS QB 3.570 . 5.340 4.185 3.740 4.713 . 0 0 "[ . 1 . 2]" 1
328 1 21 LYS QB 1 22 CYS H 2.615 . 3.430 3.469 2.909 3.591 0.161 9 0 "[ . 1 . 2]" 1
329 1 22 CYS H 1 22 CYS QB 2.120 . 2.440 2.233 2.168 2.296 . 0 0 "[ . 1 . 2]" 1
330 1 22 CYS HA 1 22 CYS QB 2.175 . 2.550 2.379 2.330 2.402 . 0 0 "[ . 1 . 2]" 1
331 1 22 CYS QB 1 23 GLY H 2.975 . 4.150 3.754 3.493 3.948 . 0 0 "[ . 1 . 2]" 1
332 1 23 GLY H 1 23 GLY QA 2.115 . 2.430 2.228 2.191 2.288 . 0 0 "[ . 1 . 2]" 1
333 1 24 SER H 1 24 SER QB 2.405 . 3.010 2.742 2.600 2.885 . 0 0 "[ . 1 . 2]" 1
334 1 24 SER HA 1 24 SER QB 2.120 . 2.440 2.178 2.168 2.192 . 0 0 "[ . 1 . 2]" 1
335 1 24 SER QB 1 25 ASN H 2.740 . 3.680 3.272 2.855 3.609 . 0 0 "[ . 1 . 2]" 1
336 1 25 ASN QB 1 25 ASN QD 2.440 . 3.080 2.206 2.098 2.698 . 0 0 "[ . 1 . 2]" 1
337 1 26 HIS H 1 26 HIS QB 2.735 . 3.670 2.624 2.382 3.404 . 0 0 "[ . 1 . 2]" 1
338 1 26 HIS QB 1 26 HIS HD2 2.410 . 3.020 2.681 2.571 3.090 0.070 10 0 "[ . 1 . 2]" 1
339 1 26 HIS QB 1 28 TRP HD1 2.640 . 3.480 3.045 2.147 3.554 0.074 2 0 "[ . 1 . 2]" 1
340 1 26 HIS QB 1 28 TRP HE1 2.620 . 3.440 2.909 2.263 3.492 0.052 10 0 "[ . 1 . 2]" 1
341 1 31 LEU H 1 31 LEU QD 2.750 . 3.700 3.040 2.070 3.230 . 0 0 "[ . 1 . 2]" 1
342 1 31 LEU HA 1 31 LEU QD 2.275 . 2.750 2.084 1.955 2.140 . 0 0 "[ . 1 . 2]" 1
343 1 31 LEU QD 1 32 HIS H 2.710 . 3.620 3.478 3.057 3.641 0.021 7 0 "[ . 1 . 2]" 1
344 1 32 HIS QB 1 32 HIS HD2 2.555 . 3.310 2.860 2.623 3.145 . 0 0 "[ . 1 . 2]" 1
345 1 32 HIS QB 1 33 LEU H 2.835 . 3.870 3.846 3.519 3.937 0.067 14 0 "[ . 1 . 2]" 1
346 1 33 LEU H 1 33 LEU QB 2.295 . 2.790 2.540 2.262 2.706 . 0 0 "[ . 1 . 2]" 1
347 1 33 LEU H 1 33 LEU QD 3.145 . 4.490 3.458 2.446 4.034 . 0 0 "[ . 1 . 2]" 1
348 1 33 LEU HA 1 33 LEU QD 2.835 . 3.870 2.201 2.007 3.039 . 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 24
_Distance_constraint_stats_list.Viol_count 21
_Distance_constraint_stats_list.Viol_total 8.974
_Distance_constraint_stats_list.Viol_max 0.073
_Distance_constraint_stats_list.Viol_rms 0.0060
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0009
_Distance_constraint_stats_list.Viol_average_violations_only 0.0214
_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 LEU 0.015 0.015 10 0 "[ . 1 . 2]"
1 4 LYS 0.006 0.006 19 0 "[ . 1 . 2]"
1 6 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 TRP 0.006 0.006 19 0 "[ . 1 . 2]"
1 9 CYS 0.049 0.025 19 0 "[ . 1 . 2]"
1 10 ASN 0.341 0.073 8 0 "[ . 1 . 2]"
1 13 ASN 0.341 0.073 8 0 "[ . 1 . 2]"
1 14 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 CYS 0.054 0.028 18 0 "[ . 1 . 2]"
1 19 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 LEU 0.039 0.028 18 0 "[ . 1 . 2]"
1 21 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 ASN 0.049 0.025 19 0 "[ . 1 . 2]"
1 29 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 HIS 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 3 LEU H 1 15 LYS O 2.050 . 2.300 1.777 1.683 1.880 . 0 0 "[ . 1 . 2]" 2
2 1 3 LEU N 1 15 LYS O 2.550 . 3.300 2.748 2.637 2.862 . 0 0 "[ . 1 . 2]" 2
3 1 6 GLY H 1 29 CYS O 2.050 . 2.300 1.854 1.728 2.015 . 0 0 "[ . 1 . 2]" 2
4 1 6 GLY N 1 29 CYS O 2.550 . 3.300 2.820 2.705 2.983 . 0 0 "[ . 1 . 2]" 2
5 1 4 LYS O 1 7 TRP H 2.050 . 2.300 2.067 1.914 2.306 0.006 19 0 "[ . 1 . 2]" 2
6 1 4 LYS O 1 7 TRP N 2.550 . 3.300 2.970 2.854 3.095 . 0 0 "[ . 1 . 2]" 2
7 1 9 CYS H 1 27 ASN O 2.050 . 2.300 2.031 1.875 2.325 0.025 19 0 "[ . 1 . 2]" 2
8 1 9 CYS N 1 27 ASN O 2.550 . 3.300 2.981 2.812 3.290 . 0 0 "[ . 1 . 2]" 2
9 1 10 ASN O 1 13 ASN H 2.050 . 2.300 2.192 1.854 2.373 0.073 8 0 "[ . 1 . 2]" 2
10 1 10 ASN O 1 13 ASN N 2.550 . 3.300 2.982 2.804 3.190 . 0 0 "[ . 1 . 2]" 2
11 1 14 ASP OD1 1 16 CYS H 2.050 . 2.300 1.998 1.867 2.229 . 0 0 "[ . 1 . 2]" 2
12 1 14 ASP OD1 1 16 CYS N 2.550 . 3.300 2.878 2.785 3.021 . 0 0 "[ . 1 . 2]" 2
13 1 3 LEU O 1 17 CYS H 2.050 . 2.300 2.083 1.918 2.315 0.015 10 0 "[ . 1 . 2]" 2
14 1 3 LEU O 1 17 CYS N 2.550 . 3.300 2.977 2.820 3.222 . 0 0 "[ . 1 . 2]" 2
15 1 17 CYS O 1 20 LEU H 2.050 . 2.300 2.153 1.945 2.328 0.028 18 0 "[ . 1 . 2]" 2
16 1 17 CYS O 1 20 LEU N 2.550 . 3.300 2.980 2.845 3.122 . 0 0 "[ . 1 . 2]" 2
17 1 14 ASP OD1 1 22 CYS H 2.050 . 2.300 1.714 1.607 1.796 . 0 0 "[ . 1 . 2]" 2
18 1 14 ASP OD1 1 22 CYS N 2.550 . 3.300 2.669 2.583 2.755 . 0 0 "[ . 1 . 2]" 2
19 1 7 TRP O 1 29 CYS H 2.050 . 2.300 1.844 1.706 2.267 . 0 0 "[ . 1 . 2]" 2
20 1 7 TRP O 1 29 CYS N 2.550 . 3.300 2.783 2.677 3.026 . 0 0 "[ . 1 . 2]" 2
21 1 21 LYS O 1 30 LYS H 2.050 . 2.300 1.879 1.682 2.219 . 0 0 "[ . 1 . 2]" 2
22 1 21 LYS O 1 30 LYS N 2.550 . 3.300 2.809 2.650 3.165 . 0 0 "[ . 1 . 2]" 2
23 1 19 GLY O 1 32 HIS H 2.050 . 2.300 2.002 1.828 2.189 . 0 0 "[ . 1 . 2]" 2
24 1 19 GLY O 1 32 HIS N 2.550 . 3.300 2.942 2.797 3.074 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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