NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
634212 |
6mk5   |
30522 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6mk5
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 381
_Distance_constraint_stats_list.Viol_count 356
_Distance_constraint_stats_list.Viol_total 254.718
_Distance_constraint_stats_list.Viol_max 0.186
_Distance_constraint_stats_list.Viol_rms 0.0105
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0017
_Distance_constraint_stats_list.Viol_average_violations_only 0.0358
_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 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 CYS 0.415 0.069 8 0 "[ . 1 . 2]"
1 3 LEU 1.745 0.174 11 0 "[ . 1 . 2]"
1 4 GLY 1.436 0.174 11 0 "[ . 1 . 2]"
1 5 ALA 0.760 0.121 15 0 "[ . 1 . 2]"
1 6 PHE 0.930 0.121 15 0 "[ . 1 . 2]"
1 7 ARG 1.056 0.092 15 0 "[ . 1 . 2]"
1 8 LYS 0.137 0.040 7 0 "[ . 1 . 2]"
1 9 CYS 0.066 0.037 11 0 "[ . 1 . 2]"
1 10 ILE 0.050 0.021 13 0 "[ . 1 . 2]"
1 11 PRO 0.858 0.076 15 0 "[ . 1 . 2]"
1 12 ASP 0.385 0.076 15 0 "[ . 1 . 2]"
1 13 ASN 0.007 0.007 13 0 "[ . 1 . 2]"
1 14 ASP 0.442 0.062 18 0 "[ . 1 . 2]"
1 15 LYS 0.094 0.043 10 0 "[ . 1 . 2]"
1 16 CYS 1.927 0.175 10 0 "[ . 1 . 2]"
1 17 CYS 0.303 0.069 8 0 "[ . 1 . 2]"
1 18 ARG 0.213 0.186 18 0 "[ . 1 . 2]"
1 19 PRO 0.147 0.046 4 0 "[ . 1 . 2]"
1 20 ASN 0.147 0.046 4 0 "[ . 1 . 2]"
1 21 LEU 3.021 0.175 10 0 "[ . 1 . 2]"
1 22 VAL 0.555 0.058 15 0 "[ . 1 . 2]"
1 23 CYS 0.490 0.122 3 0 "[ . 1 . 2]"
1 24 SER 1.792 0.153 7 0 "[ . 1 . 2]"
1 25 ARG 0.596 0.125 7 0 "[ . 1 . 2]"
1 26 LEU 0.488 0.071 17 0 "[ . 1 . 2]"
1 27 HIS 0.197 0.064 1 0 "[ . 1 . 2]"
1 28 ARG 0.190 0.057 15 0 "[ . 1 . 2]"
1 29 TRP 0.555 0.091 15 0 "[ . 1 . 2]"
1 30 CYS 0.930 0.092 15 0 "[ . 1 . 2]"
1 31 LYS 1.641 0.153 7 0 "[ . 1 . 2]"
1 32 TYR 1.215 0.117 6 0 "[ . 1 . 2]"
1 33 VAL 0.733 0.119 16 0 "[ . 1 . 2]"
1 34 PHE 0.534 0.119 16 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 29 TRP HA 1 29 TRP HD1 4.730 . 4.730 4.212 4.115 4.294 . 0 0 "[ . 1 . 2]" 1
2 1 24 SER H 1 24 SER HB2 3.430 . 3.430 2.529 2.155 2.743 . 0 0 "[ . 1 . 2]" 1
3 1 24 SER H 1 24 SER HB3 3.430 . 3.430 2.558 2.307 3.477 0.047 1 0 "[ . 1 . 2]" 1
4 1 21 LEU H 1 21 LEU HG 4.240 . 4.240 3.299 2.479 4.279 0.039 19 0 "[ . 1 . 2]" 1
5 1 21 LEU H 1 21 LEU HB2 3.550 . 3.550 2.658 2.341 2.840 . 0 0 "[ . 1 . 2]" 1
6 1 21 LEU HA 1 21 LEU HG 4.220 . 4.220 3.062 2.423 3.812 . 0 0 "[ . 1 . 2]" 1
7 1 19 PRO QD 1 20 ASN H 3.530 . 3.530 2.589 2.163 2.970 . 0 0 "[ . 1 . 2]" 1
8 1 20 ASN H 1 20 ASN HB2 3.890 . 3.890 2.526 2.419 2.719 . 0 0 "[ . 1 . 2]" 1
9 1 20 ASN H 1 20 ASN HB3 3.890 . 3.890 3.479 2.537 3.687 . 0 0 "[ . 1 . 2]" 1
10 1 20 ASN HB3 1 21 LEU H 4.800 . 4.800 3.490 2.458 4.082 . 0 0 "[ . 1 . 2]" 1
11 1 20 ASN HB2 1 21 LEU H 4.800 . 4.800 2.815 2.184 3.808 . 0 0 "[ . 1 . 2]" 1
12 1 21 LEU HA 1 22 VAL H 2.960 . 2.960 2.135 2.038 2.270 . 0 0 "[ . 1 . 2]" 1
13 1 22 VAL HA 1 23 CYS H 3.000 . 3.000 2.309 2.133 2.401 . 0 0 "[ . 1 . 2]" 1
14 1 23 CYS HA 1 24 SER H 2.980 . 2.980 2.157 2.053 2.278 . 0 0 "[ . 1 . 2]" 1
15 1 22 VAL H 1 22 VAL HB 4.020 . 4.020 3.481 2.747 3.918 . 0 0 "[ . 1 . 2]" 1
16 1 22 VAL H 1 22 VAL MG2 4.070 . 4.070 2.815 2.158 4.031 . 0 0 "[ . 1 . 2]" 1
17 1 22 VAL H 1 22 VAL MG1 4.070 . 4.070 3.017 2.306 3.964 . 0 0 "[ . 1 . 2]" 1
18 1 21 LEU HB3 1 22 VAL H 3.410 . 3.410 3.250 2.477 3.440 0.030 14 0 "[ . 1 . 2]" 1
19 1 21 LEU HG 1 22 VAL H 5.500 . 5.500 4.908 4.043 5.485 . 0 0 "[ . 1 . 2]" 1
20 1 21 LEU HB2 1 22 VAL H 4.380 . 4.380 4.098 3.688 4.320 . 0 0 "[ . 1 . 2]" 1
21 1 23 CYS H 1 23 CYS HB3 3.320 . 3.320 2.548 2.390 3.442 0.122 3 0 "[ . 1 . 2]" 1
22 1 23 CYS H 1 23 CYS HB2 3.320 . 3.320 2.542 2.273 2.799 . 0 0 "[ . 1 . 2]" 1
23 1 22 VAL HB 1 23 CYS H 4.230 . 4.230 3.193 2.389 4.102 . 0 0 "[ . 1 . 2]" 1
24 1 22 VAL MG1 1 23 CYS H 4.490 . 4.490 3.407 2.269 3.807 . 0 0 "[ . 1 . 2]" 1
25 1 22 VAL MG2 1 23 CYS H 4.490 . 4.490 3.269 2.043 4.056 . 0 0 "[ . 1 . 2]" 1
26 1 23 CYS HB3 1 24 SER H 5.060 . 5.060 4.272 3.635 4.509 . 0 0 "[ . 1 . 2]" 1
27 1 23 CYS HB2 1 24 SER H 5.060 . 5.060 4.420 4.237 4.613 . 0 0 "[ . 1 . 2]" 1
28 1 25 ARG H 1 25 ARG QB 3.050 . 3.050 2.498 2.071 2.774 . 0 0 "[ . 1 . 2]" 1
29 1 25 ARG H 1 25 ARG HG2 4.480 . 4.480 2.884 2.043 4.367 . 0 0 "[ . 1 . 2]" 1
30 1 25 ARG H 1 25 ARG HG3 4.480 . 4.480 3.319 2.082 4.295 . 0 0 "[ . 1 . 2]" 1
31 1 25 ARG H 1 25 ARG QD 4.630 . 4.630 3.812 2.163 4.592 . 0 0 "[ . 1 . 2]" 1
32 1 24 SER HB3 1 25 ARG H 4.630 . 4.630 4.109 3.364 4.296 . 0 0 "[ . 1 . 2]" 1
33 1 24 SER HB2 1 25 ARG H 4.630 . 4.630 4.247 4.011 4.436 . 0 0 "[ . 1 . 2]" 1
34 1 24 SER HA 1 25 ARG H 2.890 . 2.890 2.181 2.065 2.288 . 0 0 "[ . 1 . 2]" 1
35 1 25 ARG HA 1 25 ARG HG2 4.110 . 4.110 3.482 2.505 3.868 . 0 0 "[ . 1 . 2]" 1
36 1 25 ARG HA 1 25 ARG HG3 4.110 . 4.110 3.393 2.485 3.811 . 0 0 "[ . 1 . 2]" 1
37 1 28 ARG HA 1 29 TRP H 3.370 . 3.370 2.861 2.353 3.049 . 0 0 "[ . 1 . 2]" 1
38 1 30 CYS H 1 30 CYS HB3 3.950 . 3.950 3.570 3.521 3.615 . 0 0 "[ . 1 . 2]" 1
39 1 30 CYS H 1 30 CYS HB2 3.010 . 3.010 2.343 2.227 2.490 . 0 0 "[ . 1 . 2]" 1
40 1 29 TRP HA 1 30 CYS H 3.060 . 3.060 2.315 2.221 2.408 . 0 0 "[ . 1 . 2]" 1
41 1 30 CYS HA 1 31 LYS H 3.000 . 3.000 2.107 2.014 2.227 . 0 0 "[ . 1 . 2]" 1
42 1 30 CYS HB3 1 31 LYS H 4.200 . 4.200 3.667 3.294 3.830 . 0 0 "[ . 1 . 2]" 1
43 1 30 CYS HB2 1 31 LYS H 4.730 . 4.730 4.378 4.286 4.438 . 0 0 "[ . 1 . 2]" 1
44 1 31 LYS H 1 31 LYS HG3 4.080 . 4.080 3.222 2.927 3.913 . 0 0 "[ . 1 . 2]" 1
45 1 31 LYS H 1 31 LYS HG2 4.080 . 4.080 2.313 2.025 2.905 . 0 0 "[ . 1 . 2]" 1
46 1 31 LYS H 1 31 LYS QD 4.710 . 4.710 4.060 3.906 4.294 . 0 0 "[ . 1 . 2]" 1
47 1 31 LYS H 1 31 LYS HB3 3.890 . 3.890 2.842 2.522 3.016 . 0 0 "[ . 1 . 2]" 1
48 1 32 TYR H 1 32 TYR HB2 3.630 . 3.630 2.420 2.349 2.500 . 0 0 "[ . 1 . 2]" 1
49 1 32 TYR H 1 32 TYR HB3 3.630 . 3.630 3.590 3.555 3.617 . 0 0 "[ . 1 . 2]" 1
50 1 31 LYS HA 1 32 TYR H 3.060 . 3.060 2.365 2.261 2.482 . 0 0 "[ . 1 . 2]" 1
51 1 31 LYS HB2 1 32 TYR H 3.470 . 3.470 2.530 2.236 2.837 . 0 0 "[ . 1 . 2]" 1
52 1 31 LYS HB3 1 32 TYR H 4.040 . 4.040 3.838 3.661 4.030 . 0 0 "[ . 1 . 2]" 1
53 1 3 LEU HB2 1 4 GLY H 3.970 . 3.970 3.976 3.534 4.144 0.174 11 0 "[ . 1 . 2]" 1
54 1 32 TYR HA 1 32 TYR QD 3.500 . 3.500 3.020 2.695 3.194 . 0 0 "[ . 1 . 2]" 1
55 1 32 TYR HA 1 32 TYR QE 5.260 . 5.260 4.690 4.561 4.777 . 0 0 "[ . 1 . 2]" 1
56 1 33 VAL H 1 33 VAL MG2 3.900 . 3.900 2.366 1.894 3.884 . 0 0 "[ . 1 . 2]" 1
57 1 33 VAL H 1 33 VAL MG1 3.900 . 3.900 3.200 2.056 3.866 . 0 0 "[ . 1 . 2]" 1
58 1 33 VAL H 1 33 VAL HB 3.950 . 3.950 3.218 2.476 3.826 . 0 0 "[ . 1 . 2]" 1
59 1 32 TYR HA 1 33 VAL H 2.930 . 2.930 2.170 2.036 2.354 . 0 0 "[ . 1 . 2]" 1
60 1 32 TYR HB2 1 33 VAL H 4.590 . 4.590 4.165 3.779 4.363 . 0 0 "[ . 1 . 2]" 1
61 1 32 TYR HB3 1 33 VAL H 4.590 . 4.590 3.270 2.654 3.576 . 0 0 "[ . 1 . 2]" 1
62 1 33 VAL HA 1 33 VAL MG1 3.690 . 3.690 2.424 2.223 3.232 . 0 0 "[ . 1 . 2]" 1
63 1 33 VAL HA 1 33 VAL MG2 3.690 . 3.690 2.815 2.379 3.228 . 0 0 "[ . 1 . 2]" 1
64 1 34 PHE H 1 34 PHE HB2 4.000 . 4.000 2.988 2.434 3.897 . 0 0 "[ . 1 . 2]" 1
65 1 34 PHE H 1 34 PHE HB3 4.000 . 4.000 3.301 2.513 3.809 . 0 0 "[ . 1 . 2]" 1
66 1 33 VAL HA 1 34 PHE H 3.490 . 3.490 2.430 2.002 3.491 0.001 9 0 "[ . 1 . 2]" 1
67 1 34 PHE HA 1 34 PHE QD 4.340 . 4.340 2.970 2.446 3.779 . 0 0 "[ . 1 . 2]" 1
68 1 33 VAL MG2 1 34 PHE H 4.220 . 4.220 3.866 3.073 4.255 0.035 12 0 "[ . 1 . 2]" 1
69 1 33 VAL MG1 1 34 PHE H 4.220 . 4.220 3.733 2.906 4.244 0.024 4 0 "[ . 1 . 2]" 1
70 1 33 VAL HB 1 34 PHE H 4.530 . 4.530 3.595 1.902 4.410 . 0 0 "[ . 1 . 2]" 1
71 1 26 LEU HA 1 26 LEU HG 3.710 . 3.710 3.201 2.695 3.758 0.048 18 0 "[ . 1 . 2]" 1
72 1 26 LEU HA 1 26 LEU MD1 4.440 . 4.440 2.950 2.123 4.097 . 0 0 "[ . 1 . 2]" 1
73 1 26 LEU HA 1 26 LEU MD2 4.440 . 4.440 3.292 1.997 3.929 . 0 0 "[ . 1 . 2]" 1
74 1 26 LEU H 1 26 LEU HB2 3.750 . 3.750 2.689 2.450 3.720 . 0 0 "[ . 1 . 2]" 1
75 1 26 LEU H 1 26 LEU HB3 3.750 . 3.750 2.837 2.363 3.652 . 0 0 "[ . 1 . 2]" 1
76 1 26 LEU H 1 26 LEU HG 4.530 . 4.530 3.687 2.290 4.519 . 0 0 "[ . 1 . 2]" 1
77 1 26 LEU H 1 26 LEU MD1 5.250 . 5.250 4.023 3.625 4.244 . 0 0 "[ . 1 . 2]" 1
78 1 26 LEU H 1 26 LEU MD2 5.250 . 5.250 3.724 1.650 4.293 . 0 0 "[ . 1 . 2]" 1
79 1 26 LEU MD2 1 27 HIS H 5.230 . 5.230 4.073 2.503 4.675 . 0 0 "[ . 1 . 2]" 1
80 1 26 LEU MD1 1 27 HIS H 5.230 . 5.230 4.337 3.841 4.608 . 0 0 "[ . 1 . 2]" 1
81 1 26 LEU HG 1 27 HIS H 4.900 . 4.900 3.717 2.151 4.500 . 0 0 "[ . 1 . 2]" 1
82 1 26 LEU HB3 1 27 HIS H 4.100 . 4.100 2.935 2.049 4.091 . 0 0 "[ . 1 . 2]" 1
83 1 26 LEU HB2 1 27 HIS H 4.100 . 4.100 3.377 2.225 4.002 . 0 0 "[ . 1 . 2]" 1
84 1 28 ARG H 1 28 ARG HG2 4.750 . 4.750 3.666 3.158 4.775 0.025 12 0 "[ . 1 . 2]" 1
85 1 28 ARG H 1 28 ARG HG3 4.750 . 4.750 3.521 2.850 4.708 . 0 0 "[ . 1 . 2]" 1
86 1 28 ARG H 1 28 ARG HB2 4.200 . 4.200 3.570 2.993 3.999 . 0 0 "[ . 1 . 2]" 1
87 1 28 ARG H 1 28 ARG HB3 4.200 . 4.200 3.945 3.013 4.175 . 0 0 "[ . 1 . 2]" 1
88 1 28 ARG HA 1 28 ARG HG2 3.970 . 3.970 2.783 2.405 3.769 . 0 0 "[ . 1 . 2]" 1
89 1 28 ARG HA 1 28 ARG HG3 3.970 . 3.970 3.120 2.317 3.828 . 0 0 "[ . 1 . 2]" 1
90 1 17 CYS HA 1 18 ARG H 3.570 . 3.570 2.562 2.131 3.568 . 0 0 "[ . 1 . 2]" 1
91 1 16 CYS HA 1 17 CYS H 2.910 . 2.910 2.528 2.289 2.808 . 0 0 "[ . 1 . 2]" 1
92 1 16 CYS H 1 16 CYS QB 3.160 . 3.160 2.714 2.568 2.873 . 0 0 "[ . 1 . 2]" 1
93 1 17 CYS H 1 17 CYS HB3 3.820 . 3.820 3.309 2.391 3.661 . 0 0 "[ . 1 . 2]" 1
94 1 17 CYS H 1 17 CYS HB2 3.820 . 3.820 2.620 2.303 3.703 . 0 0 "[ . 1 . 2]" 1
95 1 16 CYS QB 1 17 CYS H 3.680 . 3.680 2.573 2.072 3.309 . 0 0 "[ . 1 . 2]" 1
96 1 18 ARG H 1 18 ARG HB2 3.800 . 3.800 3.139 2.265 3.707 . 0 0 "[ . 1 . 2]" 1
97 1 18 ARG H 1 18 ARG HB3 3.800 . 3.800 3.092 2.535 3.986 0.186 18 0 "[ . 1 . 2]" 1
98 1 17 CYS HB3 1 18 ARG H 4.620 . 4.620 4.000 2.422 4.512 . 0 0 "[ . 1 . 2]" 1
99 1 17 CYS HB2 1 18 ARG H 4.620 . 4.620 4.060 2.188 4.630 0.010 1 0 "[ . 1 . 2]" 1
100 1 14 ASP HA 1 15 LYS H 3.040 . 3.040 2.079 1.934 2.300 . 0 0 "[ . 1 . 2]" 1
101 1 13 ASN HA 1 14 ASP H 3.210 . 3.210 2.293 2.063 3.028 . 0 0 "[ . 1 . 2]" 1
102 1 11 PRO HD2 1 12 ASP H 4.260 . 4.260 2.816 2.071 3.286 . 0 0 "[ . 1 . 2]" 1
103 1 11 PRO HD3 1 12 ASP H 4.260 . 4.260 3.976 3.488 4.271 0.011 15 0 "[ . 1 . 2]" 1
104 1 24 SER HB3 1 31 LYS QD 3.860 . 3.860 3.270 2.853 3.870 0.010 2 0 "[ . 1 . 2]" 1
105 1 15 LYS H 1 15 LYS HB2 4.140 . 4.140 2.770 2.487 3.773 . 0 0 "[ . 1 . 2]" 1
106 1 15 LYS H 1 15 LYS HB3 4.140 . 4.140 3.667 3.308 3.775 . 0 0 "[ . 1 . 2]" 1
107 1 15 LYS H 1 15 LYS HG2 4.310 . 4.310 3.583 2.199 4.181 . 0 0 "[ . 1 . 2]" 1
108 1 15 LYS H 1 15 LYS HG3 4.310 . 4.310 3.125 2.410 4.270 . 0 0 "[ . 1 . 2]" 1
109 1 14 ASP H 1 14 ASP HB3 3.670 . 3.670 2.726 2.430 3.627 . 0 0 "[ . 1 . 2]" 1
110 1 14 ASP H 1 14 ASP HB2 3.670 . 3.670 3.497 2.541 3.711 0.041 20 0 "[ . 1 . 2]" 1
111 1 13 ASN H 1 13 ASN HB3 4.090 . 4.090 3.362 2.820 3.879 . 0 0 "[ . 1 . 2]" 1
112 1 13 ASN H 1 13 ASN HB2 4.090 . 4.090 3.462 2.734 4.097 0.007 13 0 "[ . 1 . 2]" 1
113 1 13 ASN HB2 1 14 ASP H 5.150 . 5.150 4.361 3.911 4.622 . 0 0 "[ . 1 . 2]" 1
114 1 13 ASN HB3 1 14 ASP H 5.150 . 5.150 4.400 3.993 4.494 . 0 0 "[ . 1 . 2]" 1
115 1 12 ASP H 1 12 ASP HB3 3.860 . 3.860 3.087 2.388 3.714 . 0 0 "[ . 1 . 2]" 1
116 1 12 ASP H 1 12 ASP HB2 3.860 . 3.860 2.827 2.381 3.860 0.000 15 0 "[ . 1 . 2]" 1
117 1 10 ILE H 1 10 ILE HB 3.340 . 3.340 2.488 2.425 2.571 . 0 0 "[ . 1 . 2]" 1
118 1 10 ILE H 1 10 ILE HG12 4.260 . 4.260 3.357 2.460 4.241 . 0 0 "[ . 1 . 2]" 1
119 1 10 ILE H 1 10 ILE HG13 4.260 . 4.260 3.029 2.154 3.989 . 0 0 "[ . 1 . 2]" 1
120 1 10 ILE H 1 10 ILE MD 3.930 . 3.930 3.422 1.983 3.861 . 0 0 "[ . 1 . 2]" 1
121 1 10 ILE HA 1 10 ILE MD 3.990 . 3.990 3.235 2.039 3.906 . 0 0 "[ . 1 . 2]" 1
122 1 9 CYS HB3 1 10 ILE H 3.930 . 3.930 3.645 3.442 3.923 . 0 0 "[ . 1 . 2]" 1
123 1 9 CYS HB2 1 10 ILE H 3.930 . 3.930 2.405 2.158 2.829 . 0 0 "[ . 1 . 2]" 1
124 1 9 CYS HA 1 10 ILE H 3.280 . 3.280 2.408 2.214 2.566 . 0 0 "[ . 1 . 2]" 1
125 1 8 LYS H 1 8 LYS QB 2.950 . 2.950 2.468 2.360 2.626 . 0 0 "[ . 1 . 2]" 1
126 1 8 LYS H 1 8 LYS HG2 4.130 . 4.130 3.196 1.972 4.017 . 0 0 "[ . 1 . 2]" 1
127 1 8 LYS H 1 8 LYS HG3 4.130 . 4.130 2.553 1.804 3.709 . 0 0 "[ . 1 . 2]" 1
128 1 7 ARG QD 1 8 LYS H 4.240 . 4.240 3.724 3.256 4.003 . 0 0 "[ . 1 . 2]" 1
129 1 8 LYS H 1 29 TRP HB3 4.730 . 4.730 4.231 3.637 4.750 0.020 10 0 "[ . 1 . 2]" 1
130 1 8 LYS HA 1 9 CYS H 3.340 . 3.340 2.150 2.052 2.289 . 0 0 "[ . 1 . 2]" 1
131 1 8 LYS QB 1 9 CYS H 3.810 . 3.810 2.922 2.668 3.483 . 0 0 "[ . 1 . 2]" 1
132 1 8 LYS HG2 1 9 CYS H 5.140 . 5.140 4.360 3.893 5.135 . 0 0 "[ . 1 . 2]" 1
133 1 8 LYS HG3 1 9 CYS H 5.140 . 5.140 4.761 3.846 5.129 . 0 0 "[ . 1 . 2]" 1
134 1 7 ARG H 1 7 ARG HB2 3.200 . 3.200 2.477 2.282 2.563 . 0 0 "[ . 1 . 2]" 1
135 1 7 ARG H 1 7 ARG HB3 3.840 . 3.840 3.643 3.557 3.693 . 0 0 "[ . 1 . 2]" 1
136 1 7 ARG H 1 7 ARG HG3 4.470 . 4.470 3.905 3.657 4.019 . 0 0 "[ . 1 . 2]" 1
137 1 7 ARG H 1 7 ARG HG2 3.410 . 3.410 2.608 2.342 2.945 . 0 0 "[ . 1 . 2]" 1
138 1 7 ARG HA 1 8 LYS H 2.830 . 2.830 2.216 2.099 2.361 . 0 0 "[ . 1 . 2]" 1
139 1 6 PHE HB3 1 7 ARG H 4.730 . 4.730 4.454 4.310 4.525 . 0 0 "[ . 1 . 2]" 1
140 1 6 PHE HB2 1 7 ARG H 4.730 . 4.730 4.120 3.894 4.687 . 0 0 "[ . 1 . 2]" 1
141 1 6 PHE HA 1 6 PHE QD 3.480 . 3.480 2.847 2.649 3.453 . 0 0 "[ . 1 . 2]" 1
142 1 5 ALA H 1 5 ALA MB 3.020 . 3.020 2.767 2.599 2.930 . 0 0 "[ . 1 . 2]" 1
143 1 5 ALA MB 1 6 PHE H 3.870 . 3.870 3.676 3.617 3.728 . 0 0 "[ . 1 . 2]" 1
144 1 5 ALA HA 1 6 PHE H 2.900 . 2.900 2.774 2.439 2.946 0.046 15 0 "[ . 1 . 2]" 1
145 1 4 GLY HA2 1 5 ALA H 3.450 . 3.450 3.185 2.801 3.468 0.018 7 0 "[ . 1 . 2]" 1
146 1 4 GLY HA3 1 5 ALA H 3.450 . 3.450 2.161 2.075 2.312 . 0 0 "[ . 1 . 2]" 1
147 1 3 LEU HA 1 4 GLY H 2.880 . 2.880 2.132 1.954 2.938 0.058 17 0 "[ . 1 . 2]" 1
148 1 3 LEU H 1 3 LEU HB2 3.350 . 3.350 2.496 2.395 2.609 . 0 0 "[ . 1 . 2]" 1
149 1 3 LEU H 1 3 LEU HG 3.460 . 3.460 2.386 2.123 3.029 . 0 0 "[ . 1 . 2]" 1
150 1 3 LEU H 1 3 LEU HB3 3.900 . 3.900 3.604 3.576 3.696 . 0 0 "[ . 1 . 2]" 1
151 1 3 LEU H 1 3 LEU MD1 4.050 . 4.050 3.695 3.566 4.048 . 0 0 "[ . 1 . 2]" 1
152 1 3 LEU H 1 3 LEU MD2 4.050 . 4.050 3.343 3.033 3.789 . 0 0 "[ . 1 . 2]" 1
153 1 3 LEU HA 1 3 LEU HG 4.130 . 4.130 3.177 3.053 3.309 . 0 0 "[ . 1 . 2]" 1
154 1 2 CYS HA 1 3 LEU H 3.060 . 3.060 2.353 2.050 3.020 . 0 0 "[ . 1 . 2]" 1
155 1 2 CYS H 1 2 CYS HB2 3.520 . 3.520 2.882 2.223 3.577 0.057 4 0 "[ . 1 . 2]" 1
156 1 2 CYS H 1 2 CYS HB3 3.520 . 3.520 2.928 2.416 3.573 0.053 19 0 "[ . 1 . 2]" 1
157 1 1 ASP HA 1 2 CYS H 3.140 . 3.140 2.298 2.077 2.905 . 0 0 "[ . 1 . 2]" 1
158 1 1 ASP HB2 1 2 CYS H 4.680 . 4.680 3.816 2.225 4.357 . 0 0 "[ . 1 . 2]" 1
159 1 1 ASP HB3 1 2 CYS H 4.680 . 4.680 3.395 1.959 4.399 . 0 0 "[ . 1 . 2]" 1
160 1 21 LEU H 1 21 LEU HB3 3.800 . 3.800 3.718 3.550 3.825 0.025 9 0 "[ . 1 . 2]" 1
161 1 27 HIS HB3 1 28 ARG H 4.880 . 4.880 3.968 3.718 4.095 . 0 0 "[ . 1 . 2]" 1
162 1 27 HIS HB2 1 28 ARG H 4.880 . 4.880 3.074 2.730 3.334 . 0 0 "[ . 1 . 2]" 1
163 1 27 HIS H 1 27 HIS HD2 4.510 . 4.510 2.612 2.370 3.129 . 0 0 "[ . 1 . 2]" 1
164 1 27 HIS HA 1 27 HIS HD2 4.870 . 4.870 4.077 3.342 4.498 . 0 0 "[ . 1 . 2]" 1
165 1 6 PHE HA 1 29 TRP HA 5.500 . 5.500 4.888 4.605 5.196 . 0 0 "[ . 1 . 2]" 1
166 1 8 LYS QB 1 29 TRP HA 4.920 . 4.920 4.186 3.853 4.799 . 0 0 "[ . 1 . 2]" 1
167 1 7 ARG H 1 29 TRP HA 5.290 . 5.290 5.130 4.833 5.319 0.029 3 0 "[ . 1 . 2]" 1
168 1 29 TRP HA 1 29 TRP HE3 5.500 . 5.500 4.693 4.484 4.845 . 0 0 "[ . 1 . 2]" 1
169 1 9 CYS H 1 29 TRP HA 3.450 . 3.450 2.519 2.067 2.947 . 0 0 "[ . 1 . 2]" 1
170 1 21 LEU HA 1 33 VAL H 3.870 . 3.870 3.249 2.533 3.881 0.011 18 0 "[ . 1 . 2]" 1
171 1 18 ARG HA 1 21 LEU H 3.630 . 3.630 2.616 2.068 3.118 . 0 0 "[ . 1 . 2]" 1
172 1 24 SER HA 1 26 LEU H 4.590 . 4.590 3.736 3.349 4.122 . 0 0 "[ . 1 . 2]" 1
173 1 6 PHE H 1 6 PHE QD 4.630 . 4.630 3.581 3.349 4.457 . 0 0 "[ . 1 . 2]" 1
174 1 6 PHE H 1 7 ARG H 3.640 . 3.640 2.676 2.596 2.845 . 0 0 "[ . 1 . 2]" 1
175 1 6 PHE QD 1 29 TRP HE1 4.640 . 4.640 2.460 1.980 2.977 . 0 0 "[ . 1 . 2]" 1
176 1 6 PHE QE 1 29 TRP HE1 4.500 . 4.500 3.176 2.708 4.525 0.025 15 0 "[ . 1 . 2]" 1
177 1 27 HIS HB3 1 29 TRP HE1 4.760 . 4.760 3.498 2.727 4.775 0.015 2 0 "[ . 1 . 2]" 1
178 1 27 HIS HB2 1 29 TRP HE1 4.760 . 4.760 3.797 3.276 4.234 . 0 0 "[ . 1 . 2]" 1
179 1 29 TRP HE1 1 31 LYS HB3 4.210 . 4.210 2.846 2.354 3.762 . 0 0 "[ . 1 . 2]" 1
180 1 29 TRP HE1 1 31 LYS HB2 4.790 . 4.790 3.517 2.782 4.795 0.005 8 0 "[ . 1 . 2]" 1
181 1 22 VAL MG1 1 31 LYS H 5.430 . 5.430 4.873 3.364 5.445 0.015 2 0 "[ . 1 . 2]" 1
182 1 21 LEU HB3 1 31 LYS H 5.200 . 5.200 4.439 3.487 4.898 . 0 0 "[ . 1 . 2]" 1
183 1 22 VAL MG2 1 31 LYS H 5.430 . 5.430 4.303 3.245 5.432 0.002 9 0 "[ . 1 . 2]" 1
184 1 3 LEU HB2 1 17 CYS H 3.990 . 3.990 3.251 2.364 3.991 0.001 7 0 "[ . 1 . 2]" 1
185 1 17 CYS H 1 21 LEU HB2 4.330 . 4.330 2.593 1.924 2.992 . 0 0 "[ . 1 . 2]" 1
186 1 5 ALA MB 1 6 PHE QD 3.790 . 3.790 3.702 3.182 3.911 0.121 15 0 "[ . 1 . 2]" 1
187 1 5 ALA MB 1 7 ARG H 4.720 . 4.720 3.761 3.499 4.210 . 0 0 "[ . 1 . 2]" 1
188 1 7 ARG H 1 29 TRP HB2 3.810 . 3.810 3.670 3.426 3.849 0.039 18 0 "[ . 1 . 2]" 1
189 1 25 ARG QB 1 26 LEU H 3.680 . 3.680 3.190 2.428 3.712 0.032 16 0 "[ . 1 . 2]" 1
190 1 29 TRP HD1 1 31 LYS HB3 3.710 . 3.710 2.446 2.067 2.905 . 0 0 "[ . 1 . 2]" 1
191 1 29 TRP HD1 1 31 LYS HB2 4.610 . 4.610 3.829 3.128 4.288 . 0 0 "[ . 1 . 2]" 1
192 1 6 PHE H 1 30 CYS HB3 4.250 . 4.250 4.085 3.619 4.270 0.020 3 0 "[ . 1 . 2]" 1
193 1 6 PHE H 1 29 TRP HB2 4.860 . 4.860 4.565 3.864 4.804 . 0 0 "[ . 1 . 2]" 1
194 1 3 LEU HB3 1 17 CYS H 5.500 . 5.500 4.492 3.762 5.413 . 0 0 "[ . 1 . 2]" 1
195 1 3 LEU HG 1 17 CYS H 5.500 . 5.500 5.223 4.437 5.551 0.051 4 0 "[ . 1 . 2]" 1
196 1 15 LYS HB3 1 16 CYS H 5.040 . 5.040 4.072 3.898 4.452 . 0 0 "[ . 1 . 2]" 1
197 1 3 LEU HB2 1 16 CYS H 5.020 . 5.020 4.461 3.986 5.056 0.036 17 0 "[ . 1 . 2]" 1
198 1 15 LYS HB2 1 16 CYS H 5.040 . 5.040 4.388 3.936 4.506 . 0 0 "[ . 1 . 2]" 1
199 1 16 CYS H 1 21 LEU HB2 5.500 . 5.500 5.566 5.512 5.675 0.175 10 0 "[ . 1 . 2]" 1
200 1 22 VAL H 1 31 LYS H 3.580 . 3.580 3.121 2.926 3.307 . 0 0 "[ . 1 . 2]" 1
201 1 24 SER H 1 31 LYS H 4.390 . 4.390 3.155 2.915 3.498 . 0 0 "[ . 1 . 2]" 1
202 1 31 LYS H 1 32 TYR H 5.000 . 5.000 4.460 4.378 4.550 . 0 0 "[ . 1 . 2]" 1
203 1 29 TRP HD1 1 31 LYS H 5.200 . 5.200 3.470 3.162 4.105 . 0 0 "[ . 1 . 2]" 1
204 1 22 VAL H 1 23 CYS H 4.990 . 4.990 4.383 4.307 4.480 . 0 0 "[ . 1 . 2]" 1
205 1 23 CYS H 1 24 SER H 5.250 . 5.250 4.301 4.143 4.506 . 0 0 "[ . 1 . 2]" 1
206 1 17 CYS H 1 18 ARG H 4.830 . 4.830 3.761 2.734 4.274 . 0 0 "[ . 1 . 2]" 1
207 1 3 LEU H 1 17 CYS H 4.660 . 4.660 3.699 3.256 4.238 . 0 0 "[ . 1 . 2]" 1
208 1 6 PHE H 1 30 CYS H 4.660 . 4.660 4.419 4.158 4.661 0.001 3 0 "[ . 1 . 2]" 1
209 1 15 LYS H 1 16 CYS H 3.930 . 3.930 3.748 3.626 3.973 0.043 10 0 "[ . 1 . 2]" 1
210 1 25 ARG H 1 26 LEU H 3.500 . 3.500 2.456 2.210 2.930 . 0 0 "[ . 1 . 2]" 1
211 1 7 ARG H 1 30 CYS H 3.840 . 3.840 3.409 3.118 3.640 . 0 0 "[ . 1 . 2]" 1
212 1 24 SER H 1 29 TRP H 3.790 . 3.790 3.219 2.505 3.589 . 0 0 "[ . 1 . 2]" 1
213 1 28 ARG H 1 29 TRP H 3.580 . 3.580 2.614 2.405 3.008 . 0 0 "[ . 1 . 2]" 1
214 1 27 HIS H 1 28 ARG H 3.260 . 3.260 2.323 2.105 2.429 . 0 0 "[ . 1 . 2]" 1
215 1 12 ASP H 1 13 ASN H 3.450 . 3.450 2.379 2.241 2.571 . 0 0 "[ . 1 . 2]" 1
216 1 13 ASN H 1 14 ASP H 3.750 . 3.750 3.039 2.120 3.361 . 0 0 "[ . 1 . 2]" 1
217 1 20 ASN H 1 21 LEU H 3.370 . 3.370 2.456 2.197 2.940 . 0 0 "[ . 1 . 2]" 1
218 1 32 TYR H 1 32 TYR QD 3.730 . 3.730 2.325 2.043 2.687 . 0 0 "[ . 1 . 2]" 1
219 1 6 PHE QD 1 7 ARG H 5.210 . 5.210 4.913 4.620 5.006 . 0 0 "[ . 1 . 2]" 1
220 1 6 PHE QD 1 29 TRP HZ2 4.900 . 4.900 3.869 3.353 4.599 . 0 0 "[ . 1 . 2]" 1
221 1 6 PHE QD 1 29 TRP HD1 4.440 . 4.440 3.097 2.435 3.796 . 0 0 "[ . 1 . 2]" 1
222 1 21 LEU H 1 22 VAL H 4.810 . 4.810 4.224 4.078 4.383 . 0 0 "[ . 1 . 2]" 1
223 1 22 VAL H 1 33 VAL H 5.070 . 5.070 4.260 3.761 5.022 . 0 0 "[ . 1 . 2]" 1
224 1 8 LYS H 1 9 CYS H 4.780 . 4.780 4.541 4.228 4.670 . 0 0 "[ . 1 . 2]" 1
225 1 7 ARG H 1 8 LYS H 4.770 . 4.770 4.543 4.469 4.608 . 0 0 "[ . 1 . 2]" 1
226 1 12 ASP H 1 14 ASP H 5.280 . 5.280 5.110 4.056 5.311 0.031 8 0 "[ . 1 . 2]" 1
227 1 14 ASP H 1 15 LYS H 5.500 . 5.500 4.433 4.326 4.572 . 0 0 "[ . 1 . 2]" 1
228 1 33 VAL H 1 34 PHE H 4.220 . 4.220 3.571 2.047 4.339 0.119 16 0 "[ . 1 . 2]" 1
229 1 32 TYR QD 1 33 VAL H 4.410 . 4.410 4.288 3.746 4.458 0.048 5 0 "[ . 1 . 2]" 1
230 1 7 ARG HE 1 8 LYS H 4.780 . 4.780 4.181 3.363 4.820 0.040 7 0 "[ . 1 . 2]" 1
231 1 3 LEU H 1 4 GLY H 4.870 . 4.870 4.307 2.378 4.540 . 0 0 "[ . 1 . 2]" 1
232 1 5 ALA H 1 6 PHE H 4.620 . 4.620 2.956 2.801 3.178 . 0 0 "[ . 1 . 2]" 1
233 1 9 CYS H 1 10 ILE H 5.200 . 5.200 4.376 4.284 4.450 . 0 0 "[ . 1 . 2]" 1
234 1 25 ARG H 1 28 ARG H 5.500 . 5.500 4.473 4.242 4.639 . 0 0 "[ . 1 . 2]" 1
235 1 9 CYS H 1 29 TRP HB3 4.510 . 4.510 4.222 3.859 4.547 0.037 11 0 "[ . 1 . 2]" 1
236 1 9 CYS H 1 29 TRP HB2 5.030 . 5.030 4.694 4.149 5.017 . 0 0 "[ . 1 . 2]" 1
237 1 29 TRP H 1 30 CYS H 4.740 . 4.740 4.347 4.278 4.414 . 0 0 "[ . 1 . 2]" 1
238 1 29 TRP HD1 1 30 CYS H 4.830 . 4.830 3.712 3.348 4.086 . 0 0 "[ . 1 . 2]" 1
239 1 7 ARG H 1 30 CYS HB3 4.380 . 4.380 4.409 4.162 4.472 0.092 15 0 "[ . 1 . 2]" 1
240 1 7 ARG H 1 30 CYS HB2 3.500 . 3.500 2.871 2.536 3.236 . 0 0 "[ . 1 . 2]" 1
241 1 29 TRP HB3 1 29 TRP HE3 3.220 . 3.220 2.384 2.348 2.413 . 0 0 "[ . 1 . 2]" 1
242 1 24 SER HB3 1 29 TRP HD1 5.170 . 5.170 4.317 3.709 5.261 0.091 15 0 "[ . 1 . 2]" 1
243 1 24 SER HB2 1 29 TRP HD1 5.170 . 5.170 4.373 3.512 5.205 0.035 14 0 "[ . 1 . 2]" 1
244 1 24 SER HB2 1 27 HIS HD2 4.800 . 4.800 3.522 2.797 4.811 0.011 13 0 "[ . 1 . 2]" 1
245 1 24 SER HB3 1 27 HIS HD2 4.800 . 4.800 3.333 1.974 4.445 . 0 0 "[ . 1 . 2]" 1
246 1 6 PHE HA 1 30 CYS H 4.260 . 4.260 3.574 3.095 4.107 . 0 0 "[ . 1 . 2]" 1
247 1 6 PHE HA 1 29 TRP HD1 4.000 . 4.000 2.875 2.451 3.147 . 0 0 "[ . 1 . 2]" 1
248 1 18 ARG HA 1 20 ASN H 3.750 . 3.750 2.701 2.093 3.167 . 0 0 "[ . 1 . 2]" 1
249 1 10 ILE H 1 14 ASP HA 4.720 . 4.720 3.608 2.502 4.730 0.010 12 0 "[ . 1 . 2]" 1
250 1 14 ASP HA 1 16 CYS H 5.460 . 5.460 4.988 4.661 5.163 . 0 0 "[ . 1 . 2]" 1
251 1 23 CYS HA 1 31 LYS H 4.170 . 4.170 3.368 3.074 3.677 . 0 0 "[ . 1 . 2]" 1
252 1 29 TRP HD1 1 31 LYS HA 4.210 . 4.210 3.050 2.672 3.643 . 0 0 "[ . 1 . 2]" 1
253 1 29 TRP HD1 1 30 CYS HA 5.010 . 5.010 4.051 3.819 4.582 . 0 0 "[ . 1 . 2]" 1
254 1 11 PRO HA 1 14 ASP HB3 5.250 . 5.250 3.765 2.720 5.312 0.062 18 0 "[ . 1 . 2]" 1
255 1 11 PRO HA 1 14 ASP HB2 5.250 . 5.250 4.840 3.021 5.302 0.052 12 0 "[ . 1 . 2]" 1
256 1 16 CYS QB 1 22 VAL HA 3.400 . 3.400 2.989 2.309 3.458 0.058 15 0 "[ . 1 . 2]" 1
257 1 16 CYS QB 1 21 LEU HA 4.720 . 4.720 4.428 4.098 4.746 0.026 18 0 "[ . 1 . 2]" 1
258 1 11 PRO HA 1 13 ASN H 4.730 . 4.730 3.910 3.386 4.328 . 0 0 "[ . 1 . 2]" 1
259 1 22 VAL H 1 30 CYS HB3 5.000 . 5.000 4.310 3.622 4.767 . 0 0 "[ . 1 . 2]" 1
260 1 29 TRP HE1 1 31 LYS HA 5.190 . 5.190 3.973 3.210 5.142 . 0 0 "[ . 1 . 2]" 1
261 1 7 ARG HB2 1 30 CYS H 4.660 . 4.660 4.193 3.703 4.521 . 0 0 "[ . 1 . 2]" 1
262 1 7 ARG HB3 1 30 CYS H 5.500 . 5.500 5.109 4.608 5.423 . 0 0 "[ . 1 . 2]" 1
263 1 5 ALA HA 1 6 PHE QD 4.720 . 4.720 3.317 2.918 4.655 . 0 0 "[ . 1 . 2]" 1
264 1 24 SER H 1 31 LYS QD 4.650 . 4.650 4.135 3.600 4.695 0.045 7 0 "[ . 1 . 2]" 1
265 1 24 SER H 1 31 LYS HB3 4.780 . 4.780 4.076 3.711 4.242 . 0 0 "[ . 1 . 2]" 1
266 1 24 SER H 1 31 LYS HB2 5.500 . 5.500 5.556 5.298 5.653 0.153 7 0 "[ . 1 . 2]" 1
267 1 7 ARG HB3 1 7 ARG HE 4.210 . 4.210 2.889 1.939 4.020 . 0 0 "[ . 1 . 2]" 1
268 1 7 ARG HB2 1 7 ARG HE 4.830 . 4.830 3.716 3.342 4.076 . 0 0 "[ . 1 . 2]" 1
269 1 7 ARG HA 1 7 ARG QD 3.080 . 3.080 2.388 2.006 2.998 . 0 0 "[ . 1 . 2]" 1
270 1 28 ARG HA 1 29 TRP HB3 5.500 . 5.500 5.204 4.970 5.319 . 0 0 "[ . 1 . 2]" 1
271 1 25 ARG HA 1 25 ARG QD 4.570 . 4.570 3.953 2.044 4.550 . 0 0 "[ . 1 . 2]" 1
272 1 11 PRO HA 1 23 CYS H 5.500 . 5.500 5.253 4.528 5.574 0.074 11 0 "[ . 1 . 2]" 1
273 1 13 ASN H 1 14 ASP HA 4.710 . 4.710 3.959 3.680 4.221 . 0 0 "[ . 1 . 2]" 1
274 1 7 ARG HA 1 7 ARG HE 4.700 . 4.700 2.988 1.869 3.910 . 0 0 "[ . 1 . 2]" 1
275 1 6 PHE QD 1 29 TRP HB2 4.930 . 4.930 4.353 4.017 4.839 . 0 0 "[ . 1 . 2]" 1
276 1 26 LEU HG 1 27 HIS HD2 5.500 . 5.500 4.062 2.400 5.506 0.006 16 0 "[ . 1 . 2]" 1
277 1 21 LEU HB3 1 32 TYR QE 5.500 . 5.500 5.544 5.492 5.617 0.117 6 0 "[ . 1 . 2]" 1
278 1 21 LEU HB3 1 32 TYR QD 5.500 . 5.500 5.252 4.910 5.480 . 0 0 "[ . 1 . 2]" 1
279 1 21 LEU HG 1 32 TYR QD 4.930 . 4.930 4.067 2.590 4.948 0.018 6 0 "[ . 1 . 2]" 1
280 1 3 LEU HB3 1 4 GLY H 3.980 . 3.980 3.171 2.466 4.098 0.118 17 0 "[ . 1 . 2]" 1
281 1 25 ARG QD 1 26 LEU H 4.790 . 4.790 4.593 4.095 4.861 0.071 17 0 "[ . 1 . 2]" 1
282 1 21 LEU HA 1 32 TYR QD 5.100 . 5.100 4.705 4.090 5.019 . 0 0 "[ . 1 . 2]" 1
283 1 6 PHE H 1 29 TRP HD1 4.910 . 4.910 4.543 3.739 4.953 0.043 15 0 "[ . 1 . 2]" 1
284 1 10 ILE H 1 15 LYS H 4.940 . 4.940 4.094 2.933 4.951 0.011 7 0 "[ . 1 . 2]" 1
285 1 3 LEU HB2 1 16 CYS HA 3.300 . 3.300 2.104 1.923 2.329 . 0 0 "[ . 1 . 2]" 1
286 1 3 LEU HB3 1 16 CYS HA 4.080 . 4.080 2.859 2.131 3.603 . 0 0 "[ . 1 . 2]" 1
287 1 3 LEU HG 1 16 CYS HA 4.550 . 4.550 4.417 4.157 4.598 0.048 2 0 "[ . 1 . 2]" 1
288 1 16 CYS HA 1 21 LEU HB3 5.440 . 5.440 4.996 4.093 5.491 0.051 17 0 "[ . 1 . 2]" 1
289 1 21 LEU HB3 1 30 CYS HA 5.500 . 5.500 4.327 3.636 4.903 . 0 0 "[ . 1 . 2]" 1
290 1 24 SER HB2 1 31 LYS QD 3.860 . 3.860 2.261 1.880 3.357 . 0 0 "[ . 1 . 2]" 1
291 1 6 PHE HA 1 29 TRP HB2 3.820 . 3.820 2.727 2.194 3.052 . 0 0 "[ . 1 . 2]" 1
292 1 21 LEU HA 1 32 TYR HA 3.990 . 3.990 2.743 2.282 3.003 . 0 0 "[ . 1 . 2]" 1
293 1 8 LYS HA 1 29 TRP HA 3.860 . 3.860 2.221 1.901 2.817 . 0 0 "[ . 1 . 2]" 1
294 1 1 ASP QB 1 2 CYS H 4.050 . 4.050 3.043 1.944 3.863 . 0 0 "[ . 1 . 2]" 1
295 1 2 CYS H 1 2 CYS QB 2.840 . 2.840 2.485 2.200 2.877 0.037 9 0 "[ . 1 . 2]" 1
296 1 2 CYS QB 1 17 CYS H 5.340 . 5.340 4.610 3.841 5.409 0.069 8 0 "[ . 1 . 2]" 1
297 1 3 LEU HA 1 3 LEU QD 3.060 . 3.060 2.097 2.023 2.192 . 0 0 "[ . 1 . 2]" 1
298 1 3 LEU QD 1 16 CYS H 4.530 . 4.530 4.223 3.427 4.566 0.036 20 0 "[ . 1 . 2]" 1
299 1 4 GLY QA 1 5 ALA H 2.840 . 2.840 2.123 2.049 2.229 . 0 0 "[ . 1 . 2]" 1
300 1 5 ALA H 1 21 LEU QD 4.180 . 4.180 2.459 1.632 3.466 . 0 0 "[ . 1 . 2]" 1
301 1 6 PHE H 1 21 LEU QD 5.000 . 5.000 3.757 2.917 4.743 . 0 0 "[ . 1 . 2]" 1
302 1 8 LYS H 1 8 LYS QG 3.530 . 3.530 2.277 1.788 3.423 . 0 0 "[ . 1 . 2]" 1
303 1 8 LYS QG 1 9 CYS H 4.320 . 4.320 3.953 3.702 4.333 0.013 12 0 "[ . 1 . 2]" 1
304 1 9 CYS QB 1 10 ILE H 3.190 . 3.190 2.372 2.138 2.767 . 0 0 "[ . 1 . 2]" 1
305 1 9 CYS QB 1 29 TRP HA 4.830 . 4.830 3.729 3.146 4.217 . 0 0 "[ . 1 . 2]" 1
306 1 10 ILE H 1 10 ILE QG 3.530 . 3.530 2.558 2.131 3.551 0.021 13 0 "[ . 1 . 2]" 1
307 1 10 ILE HA 1 11 PRO QD 3.130 . 3.130 1.950 1.830 2.032 . 0 0 "[ . 1 . 2]" 1
308 1 11 PRO HA 1 14 ASP QB 4.500 . 4.500 3.510 2.686 4.551 0.051 12 0 "[ . 1 . 2]" 1
309 1 11 PRO HA 1 23 CYS QB 3.360 . 3.360 2.771 2.110 3.251 . 0 0 "[ . 1 . 2]" 1
310 1 11 PRO QB 1 12 ASP H 3.500 . 3.500 3.071 2.473 3.530 0.030 14 0 "[ . 1 . 2]" 1
311 1 11 PRO QG 1 12 ASP H 3.890 . 3.890 3.385 2.410 3.966 0.076 15 0 "[ . 1 . 2]" 1
312 1 11 PRO QD 1 12 ASP H 3.720 . 3.720 2.758 2.057 3.181 . 0 0 "[ . 1 . 2]" 1
313 1 12 ASP H 1 12 ASP QB 3.260 . 3.260 2.459 2.237 2.963 . 0 0 "[ . 1 . 2]" 1
314 1 12 ASP QB 1 13 ASN H 4.050 . 4.050 3.348 3.066 3.951 . 0 0 "[ . 1 . 2]" 1
315 1 13 ASN H 1 13 ASN QB 3.570 . 3.570 2.966 2.647 3.426 . 0 0 "[ . 1 . 2]" 1
316 1 14 ASP H 1 14 ASP QB 2.950 . 2.950 2.590 2.228 2.810 . 0 0 "[ . 1 . 2]" 1
317 1 14 ASP QB 1 15 LYS H 3.980 . 3.980 3.082 2.451 3.835 . 0 0 "[ . 1 . 2]" 1
318 1 14 ASP QB 1 23 CYS H 4.800 . 4.800 3.073 1.993 4.269 . 0 0 "[ . 1 . 2]" 1
319 1 15 LYS H 1 15 LYS QB 3.310 . 3.310 2.636 2.448 3.113 . 0 0 "[ . 1 . 2]" 1
320 1 15 LYS H 1 15 LYS QG 3.730 . 3.730 2.775 2.138 3.054 . 0 0 "[ . 1 . 2]" 1
321 1 15 LYS QB 1 16 CYS H 4.380 . 4.380 3.733 3.655 3.803 . 0 0 "[ . 1 . 2]" 1
322 1 17 CYS H 1 17 CYS QB 3.190 . 3.190 2.470 2.138 2.798 . 0 0 "[ . 1 . 2]" 1
323 1 18 ARG H 1 18 ARG QB 3.100 . 3.100 2.639 2.138 3.115 0.015 18 0 "[ . 1 . 2]" 1
324 1 19 PRO QG 1 20 ASN H 3.830 . 3.830 3.667 3.282 3.863 0.033 11 0 "[ . 1 . 2]" 1
325 1 19 PRO QD 1 20 ASN QD 5.030 . 5.030 4.012 2.297 5.076 0.046 4 0 "[ . 1 . 2]" 1
326 1 20 ASN H 1 20 ASN QB 3.220 . 3.220 2.447 2.290 2.645 . 0 0 "[ . 1 . 2]" 1
327 1 20 ASN H 1 20 ASN QD 4.510 . 4.510 3.893 2.525 4.399 . 0 0 "[ . 1 . 2]" 1
328 1 20 ASN QB 1 21 LEU H 4.070 . 4.070 2.573 2.158 2.985 . 0 0 "[ . 1 . 2]" 1
329 1 21 LEU H 1 21 LEU QD 4.600 . 4.600 3.022 2.499 3.411 . 0 0 "[ . 1 . 2]" 1
330 1 21 LEU HA 1 21 LEU QD 3.330 . 3.330 2.385 2.006 3.038 . 0 0 "[ . 1 . 2]" 1
331 1 21 LEU HA 1 22 VAL QG 4.630 . 4.630 3.462 3.210 3.779 . 0 0 "[ . 1 . 2]" 1
332 1 21 LEU QD 1 22 VAL H 4.170 . 4.170 3.814 3.351 4.211 0.041 7 0 "[ . 1 . 2]" 1
333 1 21 LEU QD 1 31 LYS H 4.890 . 4.890 4.475 3.640 4.920 0.030 7 0 "[ . 1 . 2]" 1
334 1 21 LEU QD 1 31 LYS HA 4.460 . 4.460 3.998 3.269 4.529 0.069 10 0 "[ . 1 . 2]" 1
335 1 21 LEU QD 1 32 TYR H 4.360 . 4.360 3.949 3.244 4.437 0.077 9 0 "[ . 1 . 2]" 1
336 1 21 LEU QD 1 32 TYR HA 3.240 . 3.240 2.530 2.007 3.217 . 0 0 "[ . 1 . 2]" 1
337 1 21 LEU QD 1 32 TYR QD 3.650 . 3.650 2.460 2.021 2.819 . 0 0 "[ . 1 . 2]" 1
338 1 21 LEU QD 1 32 TYR QE 3.960 . 3.960 2.476 2.127 2.800 . 0 0 "[ . 1 . 2]" 1
339 1 21 LEU QD 1 33 VAL H 4.280 . 4.280 3.619 2.820 4.294 0.014 17 0 "[ . 1 . 2]" 1
340 1 22 VAL H 1 22 VAL QG 3.290 . 3.290 2.362 2.101 2.834 . 0 0 "[ . 1 . 2]" 1
341 1 22 VAL H 1 31 LYS QG 4.730 . 4.730 3.400 3.080 3.849 . 0 0 "[ . 1 . 2]" 1
342 1 22 VAL QG 1 23 CYS H 3.440 . 3.440 2.758 2.028 3.449 0.009 10 0 "[ . 1 . 2]" 1
343 1 22 VAL QG 1 31 LYS H 4.640 . 4.640 3.744 3.215 4.691 0.051 1 0 "[ . 1 . 2]" 1
344 1 23 CYS QB 1 24 SER H 4.430 . 4.430 3.863 3.466 4.062 . 0 0 "[ . 1 . 2]" 1
345 1 24 SER H 1 24 SER QB 2.950 . 2.950 2.206 2.128 2.257 . 0 0 "[ . 1 . 2]" 1
346 1 24 SER H 1 31 LYS QG 4.420 . 4.420 3.196 2.837 4.115 . 0 0 "[ . 1 . 2]" 1
347 1 24 SER QB 1 25 ARG H 3.860 . 3.860 3.708 3.234 3.873 0.013 13 0 "[ . 1 . 2]" 1
348 1 24 SER QB 1 26 LEU H 4.400 . 4.400 3.769 3.425 4.224 . 0 0 "[ . 1 . 2]" 1
349 1 24 SER QB 1 27 HIS H 3.840 . 3.840 2.736 2.439 3.162 . 0 0 "[ . 1 . 2]" 1
350 1 24 SER QB 1 27 HIS QB 3.660 . 3.660 2.118 1.885 2.503 . 0 0 "[ . 1 . 2]" 1
351 1 24 SER QB 1 28 ARG H 3.510 . 3.510 2.936 2.292 3.567 0.057 15 0 "[ . 1 . 2]" 1
352 1 24 SER QB 1 29 TRP H 3.460 . 3.460 2.636 2.029 3.187 . 0 0 "[ . 1 . 2]" 1
353 1 24 SER QB 1 29 TRP HD1 4.360 . 4.360 3.783 3.208 4.372 0.012 19 0 "[ . 1 . 2]" 1
354 1 24 SER QB 1 29 TRP HE1 5.340 . 5.340 4.353 3.501 4.851 . 0 0 "[ . 1 . 2]" 1
355 1 24 SER QB 1 31 LYS H 5.030 . 5.030 3.770 3.425 4.245 . 0 0 "[ . 1 . 2]" 1
356 1 24 SER QB 1 31 LYS HB3 4.410 . 4.410 3.059 2.242 3.632 . 0 0 "[ . 1 . 2]" 1
357 1 24 SER QB 1 31 LYS QG 4.310 . 4.310 2.537 2.001 3.343 . 0 0 "[ . 1 . 2]" 1
358 1 24 SER QB 1 31 LYS QD 3.250 . 3.250 2.179 1.856 2.981 . 0 0 "[ . 1 . 2]" 1
359 1 25 ARG H 1 25 ARG QG 3.690 . 3.690 2.556 2.013 3.815 0.125 7 0 "[ . 1 . 2]" 1
360 1 25 ARG HA 1 25 ARG QG 3.550 . 3.550 3.002 2.392 3.374 . 0 0 "[ . 1 . 2]" 1
361 1 26 LEU H 1 26 LEU QB 3.210 . 3.210 2.358 2.200 2.874 . 0 0 "[ . 1 . 2]" 1
362 1 26 LEU H 1 26 LEU QD 4.370 . 4.370 3.357 1.648 3.801 . 0 0 "[ . 1 . 2]" 1
363 1 26 LEU HA 1 26 LEU QD 3.530 . 3.530 2.297 1.991 3.399 . 0 0 "[ . 1 . 2]" 1
364 1 26 LEU QB 1 27 HIS H 3.390 . 3.390 2.515 2.035 3.438 0.048 18 0 "[ . 1 . 2]" 1
365 1 26 LEU QD 1 27 HIS H 4.550 . 4.550 3.690 2.479 4.104 . 0 0 "[ . 1 . 2]" 1
366 1 26 LEU QD 1 27 HIS HD2 4.780 . 4.780 3.228 2.557 4.447 . 0 0 "[ . 1 . 2]" 1
367 1 26 LEU QD 1 27 HIS HE1 5.440 . 5.440 4.522 3.225 5.504 0.064 1 0 "[ . 1 . 2]" 1
368 1 27 HIS H 1 27 HIS QB 3.300 . 3.300 2.450 2.380 2.548 . 0 0 "[ . 1 . 2]" 1
369 1 27 HIS QB 1 27 HIS HD2 3.380 . 3.380 2.786 2.622 3.078 . 0 0 "[ . 1 . 2]" 1
370 1 27 HIS QB 1 28 ARG H 4.050 . 4.050 2.974 2.665 3.195 . 0 0 "[ . 1 . 2]" 1
371 1 27 HIS QB 1 29 TRP HZ2 4.700 . 4.700 3.344 3.060 3.674 . 0 0 "[ . 1 . 2]" 1
372 1 28 ARG H 1 28 ARG QB 3.630 . 3.630 3.279 2.852 3.425 . 0 0 "[ . 1 . 2]" 1
373 1 28 ARG H 1 28 ARG QG 3.970 . 3.970 3.068 2.732 4.024 0.054 12 0 "[ . 1 . 2]" 1
374 1 28 ARG HA 1 28 ARG QG 3.410 . 3.410 2.539 2.286 3.383 . 0 0 "[ . 1 . 2]" 1
375 1 31 LYS H 1 31 LYS QG 3.390 . 3.390 2.262 1.991 2.831 . 0 0 "[ . 1 . 2]" 1
376 1 31 LYS HA 1 31 LYS QG 3.640 . 3.640 3.356 3.270 3.393 . 0 0 "[ . 1 . 2]" 1
377 1 31 LYS QG 1 32 TYR H 3.990 . 3.990 3.377 2.548 3.718 . 0 0 "[ . 1 . 2]" 1
378 1 32 TYR H 1 32 TYR QB 3.010 . 3.010 2.384 2.318 2.457 . 0 0 "[ . 1 . 2]" 1
379 1 32 TYR QB 1 33 VAL H 3.750 . 3.750 3.155 2.604 3.421 . 0 0 "[ . 1 . 2]" 1
380 1 33 VAL H 1 33 VAL QG 3.220 . 3.220 2.157 1.845 2.715 . 0 0 "[ . 1 . 2]" 1
381 1 34 PHE H 1 34 PHE QB 3.270 . 3.270 2.663 2.298 3.218 . 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 6
_Distance_constraint_stats_list.Viol_count 2
_Distance_constraint_stats_list.Viol_total 1.060
_Distance_constraint_stats_list.Viol_max 0.052
_Distance_constraint_stats_list.Viol_rms 0.0048
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0004
_Distance_constraint_stats_list.Viol_average_violations_only 0.0265
_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 20 ASN 0.053 0.052 20 0 "[ . 1 . 2]"
1 22 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 VAL 0.053 0.052 20 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 24 SER H 1 29 TRP O 2.300 . 2.300 1.912 1.705 2.099 . 0 0 "[ . 1 . 2]" 2
2 1 24 SER N 1 29 TRP O 3.300 . 3.300 2.853 2.684 3.019 . 0 0 "[ . 1 . 2]" 2
3 1 22 VAL O 1 31 LYS H 2.300 . 2.300 1.901 1.755 2.093 . 0 0 "[ . 1 . 2]" 2
4 1 22 VAL O 1 31 LYS N 3.300 . 3.300 2.823 2.701 3.036 . 0 0 "[ . 1 . 2]" 2
5 1 20 ASN O 1 33 VAL H 2.300 . 2.300 1.979 1.750 2.352 0.052 20 0 "[ . 1 . 2]" 2
6 1 20 ASN O 1 33 VAL N 3.300 . 3.300 2.923 2.684 3.301 0.001 20 0 "[ . 1 . 2]" 2
stop_
save_
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