NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
608736 |
5kvn   |
30138 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5kvn
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 307
_Distance_constraint_stats_list.Viol_count 234
_Distance_constraint_stats_list.Viol_total 471.272
_Distance_constraint_stats_list.Viol_max 0.940
_Distance_constraint_stats_list.Viol_rms 0.0483
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0038
_Distance_constraint_stats_list.Viol_average_violations_only 0.1007
_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 ASN 0.172 0.082 6 0 "[ . 1 . 2]"
1 2 ASP 1.260 0.196 11 0 "[ . 1 . 2]"
1 3 LYS 0.626 0.131 12 0 "[ . 1 . 2]"
1 4 CYS 0.275 0.109 17 0 "[ . 1 . 2]"
1 5 LYS 0.770 0.196 11 0 "[ . 1 . 2]"
1 6 GLU 0.509 0.071 19 0 "[ . 1 . 2]"
1 7 LEU 0.942 0.127 17 0 "[ . 1 . 2]"
1 8 LYS 0.217 0.067 5 0 "[ . 1 . 2]"
1 9 LYS 0.196 0.148 4 0 "[ . 1 . 2]"
1 10 ARG 1.466 0.075 19 0 "[ . 1 . 2]"
1 11 TYR 1.954 0.113 14 0 "[ . 1 . 2]"
1 12 PRO 0.011 0.011 8 0 "[ . 1 . 2]"
1 13 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 CYS 0.011 0.011 8 0 "[ . 1 . 2]"
1 15 GLU 0.695 0.059 15 0 "[ . 1 . 2]"
1 16 VAL 0.668 0.113 14 0 "[ . 1 . 2]"
1 17 ARG 0.417 0.063 14 0 "[ . 1 . 2]"
1 18 CYS 0.122 0.042 18 0 "[ . 1 . 2]"
1 19 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 DPR 16.253 0.940 6 19 [*****+***1****-*****]
1 21 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 ARG 16.352 0.940 6 19 [*****+***1****-*****]
1 23 TYR 0.714 0.077 17 0 "[ . 1 . 2]"
1 24 GLU 0.171 0.048 12 0 "[ . 1 . 2]"
1 25 VAL 1.160 0.088 16 0 "[ . 1 . 2]"
1 26 HIS 0.380 0.088 16 0 "[ . 1 . 2]"
1 27 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 ASN HA 1 2 ASP H 2.680 . 3.560 2.676 2.074 3.585 0.025 2 0 "[ . 1 . 2]" 1
2 1 2 ASP H 1 2 ASP HB2 2.915 . 4.030 2.993 2.387 4.051 0.021 14 0 "[ . 1 . 2]" 1
3 1 2 ASP H 1 2 ASP HB3 2.915 . 4.030 3.283 2.451 3.855 . 0 0 "[ . 1 . 2]" 1
4 1 8 LYS HA 1 11 TYR HB2 3.285 . 4.770 3.758 3.395 4.365 . 0 0 "[ . 1 . 2]" 1
5 1 3 LYS H 1 3 LYS HG2 3.240 . 4.680 3.715 2.359 4.494 . 0 0 "[ . 1 . 2]" 1
6 1 3 LYS H 1 3 LYS HG3 3.240 . 4.680 2.930 1.889 4.484 . 0 0 "[ . 1 . 2]" 1
7 1 2 ASP HA 1 3 LYS H 2.455 . 3.110 2.380 1.971 3.241 0.131 12 0 "[ . 1 . 2]" 1
8 1 3 LYS H 1 4 CYS H 2.920 . 4.040 2.492 2.182 2.854 . 0 0 "[ . 1 . 2]" 1
9 1 4 CYS H 1 4 CYS HB2 2.395 . 2.990 2.501 2.325 2.665 . 0 0 "[ . 1 . 2]" 1
10 1 4 CYS H 1 4 CYS HB3 2.570 . 3.340 2.614 2.442 3.449 0.109 17 0 "[ . 1 . 2]" 1
11 1 3 LYS HB2 1 4 CYS H 3.075 . 4.350 3.283 2.555 4.081 . 0 0 "[ . 1 . 2]" 1
12 1 3 LYS HB3 1 4 CYS H 3.075 . 4.350 3.824 2.650 4.203 . 0 0 "[ . 1 . 2]" 1
13 1 2 ASP HA 1 4 CYS H 3.300 . 4.800 3.598 3.008 4.177 . 0 0 "[ . 1 . 2]" 1
14 1 4 CYS H 1 23 TYR QE 3.280 . 4.760 3.040 2.009 3.804 . 0 0 "[ . 1 . 2]" 1
15 1 4 CYS H 1 5 LYS H 2.630 . 3.460 2.621 2.363 2.986 . 0 0 "[ . 1 . 2]" 1
16 1 4 CYS H 1 6 GLU H 3.190 . 4.580 3.979 3.675 4.291 . 0 0 "[ . 1 . 2]" 1
17 1 5 LYS H 1 5 LYS HD2 3.650 . 5.500 4.319 3.750 4.846 . 0 0 "[ . 1 . 2]" 1
18 1 5 LYS H 1 5 LYS HD3 3.650 . 5.500 4.196 3.133 4.883 . 0 0 "[ . 1 . 2]" 1
19 1 4 CYS HB3 1 5 LYS H 2.490 . 3.180 2.596 2.334 3.251 0.071 17 0 "[ . 1 . 2]" 1
20 1 3 LYS HA 1 5 LYS H 3.365 . 4.930 4.148 3.527 4.675 . 0 0 "[ . 1 . 2]" 1
21 1 2 ASP HA 1 5 LYS H 3.330 . 4.860 4.436 3.283 5.056 0.196 11 0 "[ . 1 . 2]" 1
22 1 5 LYS H 1 6 GLU H 2.735 . 3.670 2.548 2.292 2.806 . 0 0 "[ . 1 . 2]" 1
23 1 6 GLU HA 1 6 GLU HG2 2.945 . 4.090 3.082 2.470 3.854 . 0 0 "[ . 1 . 2]" 1
24 1 6 GLU HA 1 6 GLU HG3 2.945 . 4.090 3.107 2.442 3.774 . 0 0 "[ . 1 . 2]" 1
25 1 3 LYS HA 1 6 GLU H 2.820 . 3.840 3.199 2.741 3.630 . 0 0 "[ . 1 . 2]" 1
26 1 7 LEU HA 1 10 ARG HB2 2.855 . 3.910 2.546 2.149 3.201 . 0 0 "[ . 1 . 2]" 1
27 1 7 LEU HA 1 7 LEU MD1 2.995 . 4.190 3.790 2.872 3.873 . 0 0 "[ . 1 . 2]" 1
28 1 7 LEU HA 1 7 LEU MD2 2.995 . 4.190 2.145 1.980 3.697 . 0 0 "[ . 1 . 2]" 1
29 1 7 LEU HB2 1 7 LEU MD1 2.910 . 4.020 2.332 2.290 2.379 . 0 0 "[ . 1 . 2]" 1
30 1 7 LEU HB2 1 7 LEU MD2 2.910 . 4.020 3.171 2.536 3.214 . 0 0 "[ . 1 . 2]" 1
31 1 7 LEU HB3 1 7 LEU MD2 2.740 . 3.680 2.401 2.266 2.452 . 0 0 "[ . 1 . 2]" 1
32 1 7 LEU HB3 1 7 LEU MD1 2.740 . 3.680 2.384 2.311 3.196 . 0 0 "[ . 1 . 2]" 1
33 1 7 LEU H 1 7 LEU MD1 3.235 . 4.670 3.609 1.988 3.775 . 0 0 "[ . 1 . 2]" 1
34 1 7 LEU H 1 7 LEU MD2 3.235 . 4.670 3.331 3.133 4.032 . 0 0 "[ . 1 . 2]" 1
35 1 7 LEU H 1 7 LEU HB3 2.785 . 3.770 3.608 3.583 3.630 . 0 0 "[ . 1 . 2]" 1
36 1 7 LEU H 1 7 LEU HG 2.600 . 3.400 2.416 2.163 3.527 0.127 17 0 "[ . 1 . 2]" 1
37 1 7 LEU H 1 7 LEU HB2 2.505 . 3.210 2.496 2.404 2.549 . 0 0 "[ . 1 . 2]" 1
38 1 4 CYS HA 1 7 LEU H 3.120 . 4.440 3.587 3.260 3.871 . 0 0 "[ . 1 . 2]" 1
39 1 3 LYS HA 1 7 LEU H 3.220 . 4.640 3.900 3.578 4.425 . 0 0 "[ . 1 . 2]" 1
40 1 6 GLU H 1 7 LEU H 2.615 . 3.430 2.630 2.388 2.820 . 0 0 "[ . 1 . 2]" 1
41 1 7 LEU H 1 8 LYS H 2.575 . 3.350 2.695 2.602 2.840 . 0 0 "[ . 1 . 2]" 1
42 1 5 LYS H 1 7 LEU H 3.215 . 4.630 4.206 3.944 4.493 . 0 0 "[ . 1 . 2]" 1
43 1 7 LEU H 1 9 LYS H 3.205 . 4.610 4.053 3.832 4.373 . 0 0 "[ . 1 . 2]" 1
44 1 7 LEU HB3 1 8 LYS H 2.890 . 3.980 3.744 3.617 3.821 . 0 0 "[ . 1 . 2]" 1
45 1 8 LYS H 1 8 LYS HB2 2.655 . 3.510 2.482 2.198 2.609 . 0 0 "[ . 1 . 2]" 1
46 1 8 LYS H 1 8 LYS HB3 2.655 . 3.510 2.716 2.374 3.577 0.067 5 0 "[ . 1 . 2]" 1
47 1 5 LYS HA 1 8 LYS H 2.925 . 4.050 3.586 3.271 4.059 0.009 12 0 "[ . 1 . 2]" 1
48 1 4 CYS HA 1 8 LYS H 3.515 . 5.230 3.943 3.447 4.218 . 0 0 "[ . 1 . 2]" 1
49 1 8 LYS H 1 9 LYS H 2.620 . 3.440 2.574 2.386 2.767 . 0 0 "[ . 1 . 2]" 1
50 1 9 LYS H 1 9 LYS HB2 2.550 . 3.300 2.639 2.300 2.738 . 0 0 "[ . 1 . 2]" 1
51 1 9 LYS H 1 9 LYS HB3 2.550 . 3.300 2.480 2.137 3.448 0.148 4 0 "[ . 1 . 2]" 1
52 1 5 LYS HA 1 9 LYS H 3.435 . 5.070 4.329 3.963 4.591 . 0 0 "[ . 1 . 2]" 1
53 1 9 LYS H 1 10 ARG H 2.730 . 3.660 2.338 2.118 2.651 . 0 0 "[ . 1 . 2]" 1
54 1 10 ARG HA 1 10 ARG HD2 3.295 . 4.790 4.558 4.229 4.743 . 0 0 "[ . 1 . 2]" 1
55 1 10 ARG HA 1 10 ARG HD3 3.295 . 4.790 4.470 4.263 4.702 . 0 0 "[ . 1 . 2]" 1
56 1 10 ARG H 1 10 ARG HG2 3.290 . 4.780 3.908 3.380 4.533 . 0 0 "[ . 1 . 2]" 1
57 1 10 ARG H 1 10 ARG HG3 3.290 . 4.780 3.150 2.192 4.442 . 0 0 "[ . 1 . 2]" 1
58 1 10 ARG H 1 10 ARG HB3 2.700 . 3.600 3.202 2.512 3.631 0.031 16 0 "[ . 1 . 2]" 1
59 1 10 ARG H 1 10 ARG HB2 2.700 . 3.600 2.429 2.283 2.559 . 0 0 "[ . 1 . 2]" 1
60 1 9 LYS HB2 1 10 ARG H 3.155 . 4.510 3.801 2.452 4.003 . 0 0 "[ . 1 . 2]" 1
61 1 9 LYS HB3 1 10 ARG H 3.155 . 4.510 2.684 2.465 3.538 . 0 0 "[ . 1 . 2]" 1
62 1 22 ARG H 1 22 ARG HB2 2.810 . 3.820 2.696 2.465 3.007 . 0 0 "[ . 1 . 2]" 1
63 1 22 ARG H 1 22 ARG HB3 2.810 . 3.820 3.115 2.435 3.754 . 0 0 "[ . 1 . 2]" 1
64 1 7 LEU HA 1 10 ARG H 2.900 . 4.000 3.116 2.954 3.286 . 0 0 "[ . 1 . 2]" 1
65 1 8 LYS H 1 10 ARG H 3.140 . 4.480 3.992 3.804 4.119 . 0 0 "[ . 1 . 2]" 1
66 1 10 ARG HB3 1 11 TYR H 3.065 . 4.330 3.268 2.623 3.892 . 0 0 "[ . 1 . 2]" 1
67 1 10 ARG HB2 1 11 TYR H 3.065 . 4.330 3.136 2.508 3.900 . 0 0 "[ . 1 . 2]" 1
68 1 11 TYR H 1 11 TYR HB2 2.675 . 3.550 2.683 2.588 2.821 . 0 0 "[ . 1 . 2]" 1
69 1 11 TYR H 1 11 TYR HB3 2.930 . 4.060 3.771 3.719 3.845 . 0 0 "[ . 1 . 2]" 1
70 1 8 LYS HA 1 11 TYR H 3.075 . 4.350 3.476 3.194 3.775 . 0 0 "[ . 1 . 2]" 1
71 1 11 TYR HA 1 11 TYR QD 2.545 . 3.290 3.003 2.838 3.135 . 0 0 "[ . 1 . 2]" 1
72 1 7 LEU HB2 1 11 TYR QD 3.135 . 4.470 4.254 4.022 4.457 . 0 0 "[ . 1 . 2]" 1
73 1 10 ARG HB2 1 11 TYR QD 2.960 . 4.120 3.262 2.519 4.147 0.027 14 0 "[ . 1 . 2]" 1
74 1 10 ARG HB3 1 11 TYR QD 2.960 . 4.120 3.213 2.375 3.971 . 0 0 "[ . 1 . 2]" 1
75 1 7 LEU HB3 1 11 TYR QD 2.900 . 4.000 2.751 2.503 2.907 . 0 0 "[ . 1 . 2]" 1
76 1 7 LEU HB2 1 11 TYR QE 3.555 . 5.310 4.984 4.705 5.322 0.012 9 0 "[ . 1 . 2]" 1
77 1 10 ARG HB2 1 11 TYR QE 2.990 . 4.180 3.653 3.053 4.255 0.075 19 0 "[ . 1 . 2]" 1
78 1 10 ARG HB3 1 11 TYR QE 2.990 . 4.180 3.401 2.973 4.070 . 0 0 "[ . 1 . 2]" 1
79 1 7 LEU MD1 1 11 TYR QD 3.090 . 4.380 4.350 4.131 4.444 0.064 17 0 "[ . 1 . 2]" 1
80 1 11 TYR QD 1 25 VAL MG2 2.745 . 3.690 2.775 2.463 2.908 . 0 0 "[ . 1 . 2]" 1
81 1 7 LEU MD1 1 11 TYR QE 3.070 . 4.340 3.916 3.499 4.204 . 0 0 "[ . 1 . 2]" 1
82 1 11 TYR QE 1 25 VAL MG1 2.910 . 4.020 3.235 2.833 3.722 . 0 0 "[ . 1 . 2]" 1
83 1 7 LEU MD2 1 11 TYR QE 3.070 . 4.340 2.167 1.919 3.083 . 0 0 "[ . 1 . 2]" 1
84 1 11 TYR QE 1 25 VAL MG2 3.055 . 4.310 3.560 3.188 3.964 . 0 0 "[ . 1 . 2]" 1
85 1 11 TYR HA 1 12 PRO HD2 2.735 . 3.670 2.577 2.152 2.927 . 0 0 "[ . 1 . 2]" 1
86 1 11 TYR HA 1 12 PRO HD3 2.735 . 3.670 2.421 2.054 2.862 . 0 0 "[ . 1 . 2]" 1
87 1 25 VAL MG2 1 26 HIS HA 3.260 . 4.720 3.888 3.624 4.156 . 0 0 "[ . 1 . 2]" 1
88 1 13 ASN H 1 13 ASN HB2 2.900 . 4.000 2.548 2.437 2.679 . 0 0 "[ . 1 . 2]" 1
89 1 13 ASN H 1 13 ASN HB3 2.900 . 4.000 3.706 3.640 3.780 . 0 0 "[ . 1 . 2]" 1
90 1 11 TYR HA 1 13 ASN H 3.205 . 4.610 3.403 2.911 4.267 . 0 0 "[ . 1 . 2]" 1
91 1 13 ASN H 1 14 CYS H 2.550 . 3.300 2.332 2.023 2.569 . 0 0 "[ . 1 . 2]" 1
92 1 14 CYS H 1 14 CYS HB3 2.965 . 4.130 3.737 3.601 3.838 . 0 0 "[ . 1 . 2]" 1
93 1 14 CYS H 1 14 CYS HB2 2.965 . 4.130 2.645 2.435 2.803 . 0 0 "[ . 1 . 2]" 1
94 1 12 PRO HA 1 14 CYS H 3.170 . 4.540 3.889 3.485 4.551 0.011 8 0 "[ . 1 . 2]" 1
95 1 14 CYS HB3 1 15 GLU H 2.780 . 3.760 2.381 2.113 2.762 . 0 0 "[ . 1 . 2]" 1
96 1 15 GLU H 1 15 GLU HB2 2.735 . 3.670 2.610 2.361 3.088 . 0 0 "[ . 1 . 2]" 1
97 1 15 GLU H 1 15 GLU HB3 2.735 . 3.670 3.318 2.475 3.687 0.017 1 0 "[ . 1 . 2]" 1
98 1 14 CYS HB2 1 15 GLU H 2.780 . 3.760 3.451 3.255 3.733 . 0 0 "[ . 1 . 2]" 1
99 1 11 TYR HB3 1 15 GLU H 3.555 . 5.310 5.323 5.074 5.369 0.059 15 0 "[ . 1 . 2]" 1
100 1 15 GLU H 1 27 CYS HA 3.015 . 4.230 3.367 2.858 3.812 . 0 0 "[ . 1 . 2]" 1
101 1 14 CYS HA 1 15 GLU H 2.480 . 3.160 2.423 2.260 2.601 . 0 0 "[ . 1 . 2]" 1
102 1 15 GLU H 1 26 HIS H 3.040 . 4.280 3.204 2.945 3.491 . 0 0 "[ . 1 . 2]" 1
103 1 14 CYS H 1 15 GLU H 3.315 . 4.830 4.406 4.318 4.551 . 0 0 "[ . 1 . 2]" 1
104 1 15 GLU H 1 16 VAL H 3.230 . 4.660 4.185 4.063 4.392 . 0 0 "[ . 1 . 2]" 1
105 1 16 VAL H 1 25 VAL HB 3.650 . 5.500 5.368 4.786 5.540 0.040 16 0 "[ . 1 . 2]" 1
106 1 24 GLU H 1 25 VAL HB 3.650 . 5.500 5.318 5.003 5.508 0.008 18 0 "[ . 1 . 2]" 1
107 1 24 GLU H 1 24 GLU HG2 3.645 . 5.490 3.737 2.179 4.890 . 0 0 "[ . 1 . 2]" 1
108 1 24 GLU H 1 24 GLU HG3 3.645 . 5.490 3.965 2.841 4.720 . 0 0 "[ . 1 . 2]" 1
109 1 15 GLU HB2 1 16 VAL H 3.455 . 5.110 4.339 4.105 4.508 . 0 0 "[ . 1 . 2]" 1
110 1 15 GLU HB3 1 16 VAL H 3.455 . 5.110 3.813 3.061 4.392 . 0 0 "[ . 1 . 2]" 1
111 1 23 TYR HB2 1 24 GLU H 3.080 . 4.360 4.235 3.946 4.365 0.005 4 0 "[ . 1 . 2]" 1
112 1 23 TYR HB3 1 24 GLU H 3.080 . 4.360 3.558 2.968 3.703 . 0 0 "[ . 1 . 2]" 1
113 1 23 TYR HA 1 24 GLU H 2.355 . 2.910 2.136 2.054 2.235 . 0 0 "[ . 1 . 2]" 1
114 1 15 GLU HA 1 16 VAL H 2.280 . 2.760 2.140 2.075 2.264 . 0 0 "[ . 1 . 2]" 1
115 1 16 VAL H 1 17 ARG H 3.040 . 4.280 4.202 4.002 4.298 0.018 8 0 "[ . 1 . 2]" 1
116 1 17 ARG HA 1 17 ARG HD2 3.650 . 5.500 4.195 2.028 4.989 . 0 0 "[ . 1 . 2]" 1
117 1 17 ARG HA 1 17 ARG HD3 3.650 . 5.500 4.417 3.028 4.811 . 0 0 "[ . 1 . 2]" 1
118 1 17 ARG H 1 25 VAL MG1 3.620 . 5.440 5.403 5.204 5.503 0.063 14 0 "[ . 1 . 2]" 1
119 1 17 ARG H 1 17 ARG HB2 2.860 . 3.920 2.460 2.311 2.638 . 0 0 "[ . 1 . 2]" 1
120 1 17 ARG H 1 17 ARG HB3 2.860 . 3.920 3.619 3.554 3.676 . 0 0 "[ . 1 . 2]" 1
121 1 17 ARG H 1 17 ARG HG2 3.390 . 4.980 3.537 2.447 4.436 . 0 0 "[ . 1 . 2]" 1
122 1 17 ARG H 1 17 ARG HG3 3.390 . 4.980 2.837 2.188 4.262 . 0 0 "[ . 1 . 2]" 1
123 1 17 ARG H 1 25 VAL HA 3.065 . 4.330 3.047 2.624 3.363 . 0 0 "[ . 1 . 2]" 1
124 1 17 ARG HA 1 18 CYS H 2.300 . 2.800 2.106 2.030 2.239 . 0 0 "[ . 1 . 2]" 1
125 1 17 ARG HB2 1 18 CYS H 3.280 . 4.760 4.244 4.014 4.415 . 0 0 "[ . 1 . 2]" 1
126 1 17 ARG HB3 1 18 CYS H 3.280 . 4.760 3.460 2.922 3.828 . 0 0 "[ . 1 . 2]" 1
127 1 17 ARG HG2 1 18 CYS H 3.650 . 5.500 4.576 3.992 5.063 . 0 0 "[ . 1 . 2]" 1
128 1 17 ARG HG3 1 18 CYS H 3.650 . 5.500 5.088 3.757 5.542 0.042 18 0 "[ . 1 . 2]" 1
129 1 18 CYS H 1 19 ASP H 3.310 . 4.820 4.217 3.993 4.434 . 0 0 "[ . 1 . 2]" 1
130 1 18 CYS HA 1 19 ASP H 2.465 . 3.130 2.137 2.070 2.243 . 0 0 "[ . 1 . 2]" 1
131 1 19 ASP H 1 20 DPR HD2 3.530 . 5.260 3.951 3.033 4.322 . 0 0 "[ . 1 . 2]" 1
132 1 18 CYS HB2 1 19 ASP H 3.220 . 4.640 4.229 3.993 4.340 . 0 0 "[ . 1 . 2]" 1
133 1 18 CYS HB3 1 19 ASP H 3.220 . 4.640 3.563 3.104 3.739 . 0 0 "[ . 1 . 2]" 1
134 1 19 ASP H 1 22 ARG H 3.280 . 4.760 3.451 3.148 3.678 . 0 0 "[ . 1 . 2]" 1
135 1 19 ASP HA 1 20 DPR HD2 2.645 . 3.490 2.770 2.173 3.020 . 0 0 "[ . 1 . 2]" 1
136 1 20 DPR HA 1 21 PRO HD3 2.585 . 3.370 2.155 1.900 2.426 . 0 0 "[ . 1 . 2]" 1
137 1 20 DPR HA 1 21 PRO HD2 2.585 . 3.370 2.319 2.138 2.712 . 0 0 "[ . 1 . 2]" 1
138 1 22 ARG H 1 22 ARG HG2 3.650 . 5.500 4.065 2.828 4.832 . 0 0 "[ . 1 . 2]" 1
139 1 22 ARG H 1 22 ARG HG3 3.650 . 5.500 3.786 2.572 4.680 . 0 0 "[ . 1 . 2]" 1
140 1 20 DPR HG2 1 22 ARG H 3.650 . 5.500 6.250 4.242 6.440 0.940 6 19 [*****+***1****-*****] 1
141 1 20 DPR HA 1 22 ARG H 3.125 . 4.450 3.444 3.370 3.631 . 0 0 "[ . 1 . 2]" 1
142 1 22 ARG HG2 1 23 TYR H 3.650 . 5.500 4.036 2.950 4.927 . 0 0 "[ . 1 . 2]" 1
143 1 22 ARG HG3 1 23 TYR H 3.650 . 5.500 4.322 3.050 5.269 . 0 0 "[ . 1 . 2]" 1
144 1 22 ARG HA 1 23 TYR H 2.350 . 2.900 2.141 2.049 2.226 . 0 0 "[ . 1 . 2]" 1
145 1 22 ARG H 1 23 TYR H 3.165 . 4.530 4.367 4.138 4.490 . 0 0 "[ . 1 . 2]" 1
146 1 23 TYR H 1 23 TYR QD 2.875 . 3.950 3.155 2.571 3.525 . 0 0 "[ . 1 . 2]" 1
147 1 23 TYR HA 1 23 TYR QD 2.750 . 3.700 2.678 2.381 3.049 . 0 0 "[ . 1 . 2]" 1
148 1 18 CYS HA 1 23 TYR QE 3.425 . 5.050 4.065 3.199 4.650 . 0 0 "[ . 1 . 2]" 1
149 1 22 ARG HA 1 23 TYR QD 3.050 . 4.300 4.123 3.675 4.332 0.032 14 0 "[ . 1 . 2]" 1
150 1 4 CYS HA 1 23 TYR QD 3.075 . 4.350 3.192 2.755 3.543 . 0 0 "[ . 1 . 2]" 1
151 1 7 LEU HA 1 11 TYR QE 3.255 . 4.710 3.364 2.890 3.719 . 0 0 "[ . 1 . 2]" 1
152 1 10 ARG HD2 1 11 TYR QE 3.190 . 4.580 3.434 2.262 4.643 0.063 20 0 "[ . 1 . 2]" 1
153 1 10 ARG HD3 1 11 TYR QE 3.190 . 4.580 3.642 2.101 4.546 . 0 0 "[ . 1 . 2]" 1
154 1 4 CYS HB2 1 23 TYR QD 3.095 . 4.390 3.218 2.044 4.409 0.019 17 0 "[ . 1 . 2]" 1
155 1 4 CYS HB2 1 23 TYR QE 2.625 . 3.450 2.168 1.856 3.527 0.077 17 0 "[ . 1 . 2]" 1
156 1 7 LEU HB2 1 23 TYR QD 3.650 . 5.500 4.722 4.053 5.108 . 0 0 "[ . 1 . 2]" 1
157 1 7 LEU MD1 1 23 TYR QD 3.410 . 5.020 2.992 2.300 3.897 . 0 0 "[ . 1 . 2]" 1
158 1 7 LEU MD2 1 23 TYR QD 3.410 . 5.020 4.950 4.026 5.078 0.058 14 0 "[ . 1 . 2]" 1
159 1 14 CYS HB2 1 25 VAL MG2 2.815 . 3.830 2.414 2.219 2.591 . 0 0 "[ . 1 . 2]" 1
160 1 11 TYR HB3 1 25 VAL MG2 2.895 . 3.990 2.760 2.272 3.207 . 0 0 "[ . 1 . 2]" 1
161 1 11 TYR HB2 1 25 VAL MG2 2.980 . 4.160 2.638 2.248 3.161 . 0 0 "[ . 1 . 2]" 1
162 1 14 CYS HB3 1 25 VAL MG2 2.815 . 3.830 2.362 2.161 2.626 . 0 0 "[ . 1 . 2]" 1
163 1 11 TYR HB3 1 25 VAL MG1 3.540 . 5.280 4.743 3.958 5.286 0.006 7 0 "[ . 1 . 2]" 1
164 1 25 VAL HA 1 25 VAL MG1 2.580 . 3.360 3.225 3.197 3.242 . 0 0 "[ . 1 . 2]" 1
165 1 25 VAL HA 1 25 VAL MG2 2.615 . 3.430 2.417 2.340 2.489 . 0 0 "[ . 1 . 2]" 1
166 1 25 VAL H 1 25 VAL MG1 2.705 . 3.610 2.066 1.978 2.205 . 0 0 "[ . 1 . 2]" 1
167 1 25 VAL H 1 25 VAL MG2 3.100 . 4.400 3.841 3.792 3.883 . 0 0 "[ . 1 . 2]" 1
168 1 24 GLU HB2 1 25 VAL H 3.455 . 5.110 4.179 2.991 4.490 . 0 0 "[ . 1 . 2]" 1
169 1 24 GLU HB3 1 25 VAL H 3.455 . 5.110 3.935 3.322 4.409 . 0 0 "[ . 1 . 2]" 1
170 1 25 VAL H 1 25 VAL HB 2.605 . 3.410 3.016 2.845 3.237 . 0 0 "[ . 1 . 2]" 1
171 1 24 GLU HG2 1 25 VAL H 3.650 . 5.500 4.341 3.141 5.271 . 0 0 "[ . 1 . 2]" 1
172 1 24 GLU HG3 1 25 VAL H 3.650 . 5.500 4.521 3.154 5.548 0.048 12 0 "[ . 1 . 2]" 1
173 1 24 GLU HA 1 25 VAL H 2.290 . 2.780 2.137 2.067 2.195 . 0 0 "[ . 1 . 2]" 1
174 1 25 VAL MG1 1 26 HIS H 3.125 . 4.450 4.131 3.974 4.318 . 0 0 "[ . 1 . 2]" 1
175 1 25 VAL MG2 1 27 CYS H 3.180 . 4.560 4.029 3.840 4.408 . 0 0 "[ . 1 . 2]" 1
176 1 25 VAL MG2 1 26 HIS H 2.765 . 3.730 2.842 2.503 3.230 . 0 0 "[ . 1 . 2]" 1
177 1 15 GLU H 1 25 VAL MG2 3.370 . 4.940 3.565 3.232 3.829 . 0 0 "[ . 1 . 2]" 1
178 1 8 LYS H 1 16 VAL MG1 3.270 . 4.740 3.226 2.723 4.065 . 0 0 "[ . 1 . 2]" 1
179 1 8 LYS H 1 16 VAL MG2 3.270 . 4.740 3.658 2.999 4.593 . 0 0 "[ . 1 . 2]" 1
180 1 25 VAL HB 1 26 HIS H 3.560 . 5.320 4.180 4.012 4.313 . 0 0 "[ . 1 . 2]" 1
181 1 2 ASP HB2 1 3 LYS H 3.175 . 4.550 3.952 2.691 4.510 . 0 0 "[ . 1 . 2]" 1
182 1 2 ASP HB3 1 3 LYS H 3.175 . 4.550 3.838 2.895 4.422 . 0 0 "[ . 1 . 2]" 1
183 1 27 CYS H 1 27 CYS HB2 2.900 . 4.000 2.539 2.452 2.631 . 0 0 "[ . 1 . 2]" 1
184 1 27 CYS H 1 27 CYS HB3 2.900 . 4.000 3.694 3.632 3.759 . 0 0 "[ . 1 . 2]" 1
185 1 26 HIS H 1 26 HIS HB2 2.730 . 3.660 2.696 2.364 3.140 . 0 0 "[ . 1 . 2]" 1
186 1 26 HIS H 1 26 HIS HB3 2.730 . 3.660 2.981 2.343 3.687 0.027 2 0 "[ . 1 . 2]" 1
187 1 25 VAL HA 1 26 HIS H 2.320 . 2.840 2.040 1.976 2.096 . 0 0 "[ . 1 . 2]" 1
188 1 26 HIS H 1 27 CYS H 3.215 . 4.630 4.273 4.165 4.381 . 0 0 "[ . 1 . 2]" 1
189 1 7 LEU HA 1 11 TYR QD 2.815 . 3.830 2.903 2.462 3.297 . 0 0 "[ . 1 . 2]" 1
190 1 8 LYS HA 1 11 TYR QD 3.520 . 5.240 4.351 4.023 4.962 . 0 0 "[ . 1 . 2]" 1
191 1 26 HIS HA 1 27 CYS H 2.315 . 2.830 2.155 2.094 2.235 . 0 0 "[ . 1 . 2]" 1
192 1 8 LYS HA 1 16 VAL HB 3.160 . 4.520 3.557 2.438 4.530 0.010 10 0 "[ . 1 . 2]" 1
193 1 7 LEU HA 1 10 ARG HB3 2.855 . 3.910 3.319 2.227 3.961 0.051 1 0 "[ . 1 . 2]" 1
194 1 11 TYR QD 1 25 VAL MG1 2.865 . 3.930 3.649 3.092 3.963 0.033 13 0 "[ . 1 . 2]" 1
195 1 7 LEU MD2 1 11 TYR QD 3.090 . 4.380 3.275 2.877 3.687 . 0 0 "[ . 1 . 2]" 1
196 1 3 LYS HB2 1 23 TYR QE 3.215 . 4.630 2.994 2.277 4.245 . 0 0 "[ . 1 . 2]" 1
197 1 3 LYS HB3 1 23 TYR QE 3.215 . 4.630 3.784 2.502 4.611 . 0 0 "[ . 1 . 2]" 1
198 1 4 CYS HA 1 23 TYR QE 3.185 . 4.570 3.527 2.573 3.999 . 0 0 "[ . 1 . 2]" 1
199 1 16 VAL HA 1 16 VAL MG1 2.710 . 3.620 2.645 2.356 3.243 . 0 0 "[ . 1 . 2]" 1
200 1 16 VAL HA 1 16 VAL MG2 2.710 . 3.620 2.426 2.349 2.504 . 0 0 "[ . 1 . 2]" 1
201 1 16 VAL HA 1 25 VAL MG1 3.300 . 4.800 4.536 4.239 4.677 . 0 0 "[ . 1 . 2]" 1
202 1 23 TYR HA 1 23 TYR QE 3.380 . 4.960 4.633 4.377 4.778 . 0 0 "[ . 1 . 2]" 1
203 1 18 CYS HA 1 23 TYR QD 2.995 . 4.190 2.683 2.067 3.668 . 0 0 "[ . 1 . 2]" 1
204 1 3 LYS HB2 1 23 TYR QD 3.540 . 5.280 3.862 2.736 5.331 0.051 10 0 "[ . 1 . 2]" 1
205 1 3 LYS HB3 1 23 TYR QD 3.540 . 5.280 4.109 3.539 4.631 . 0 0 "[ . 1 . 2]" 1
206 1 16 VAL MG1 1 25 VAL MG1 3.525 . 5.250 4.358 3.658 5.265 0.015 18 0 "[ . 1 . 2]" 1
207 1 16 VAL MG2 1 25 VAL MG1 3.525 . 5.250 3.672 3.422 3.921 . 0 0 "[ . 1 . 2]" 1
208 1 16 VAL HA 1 25 VAL MG2 3.275 . 4.750 3.094 2.665 3.434 . 0 0 "[ . 1 . 2]" 1
209 1 16 VAL MG1 1 25 VAL HA 3.100 . 4.400 3.739 3.174 4.434 0.034 20 0 "[ . 1 . 2]" 1
210 1 16 VAL MG2 1 25 VAL HA 3.100 . 4.400 3.055 2.627 3.400 . 0 0 "[ . 1 . 2]" 1
211 1 1 ASN QB 1 1 ASN QD 2.510 . 3.220 2.177 2.096 2.767 . 0 0 "[ . 1 . 2]" 1
212 1 1 ASN QB 1 2 ASP H 2.865 . 3.930 3.092 1.941 4.012 0.082 6 0 "[ . 1 . 2]" 1
213 1 2 ASP H 1 2 ASP QB 2.665 . 3.530 2.618 2.291 3.342 . 0 0 "[ . 1 . 2]" 1
214 1 2 ASP QB 1 3 LYS H 2.795 . 3.790 3.373 2.645 3.897 0.107 6 0 "[ . 1 . 2]" 1
215 1 2 ASP QB 1 5 LYS H 3.280 . 4.760 3.285 2.062 4.855 0.095 12 0 "[ . 1 . 2]" 1
216 1 3 LYS H 1 3 LYS QB 2.410 . 3.020 2.434 2.246 2.573 . 0 0 "[ . 1 . 2]" 1
217 1 3 LYS H 1 3 LYS QG 2.890 . 3.980 2.738 1.872 3.998 0.018 10 0 "[ . 1 . 2]" 1
218 1 3 LYS QB 1 4 CYS H 2.720 . 3.640 3.005 2.486 3.377 . 0 0 "[ . 1 . 2]" 1
219 1 3 LYS QB 1 23 TYR QD 3.165 . 4.530 3.429 2.673 4.114 . 0 0 "[ . 1 . 2]" 1
220 1 3 LYS QB 1 23 TYR QE 2.840 . 3.880 2.755 2.261 3.210 . 0 0 "[ . 1 . 2]" 1
221 1 3 LYS QG 1 23 TYR QE 3.265 . 4.730 3.704 2.921 4.401 . 0 0 "[ . 1 . 2]" 1
222 1 3 LYS QE 1 23 TYR QE 3.075 . 4.350 3.780 2.087 4.386 0.036 12 0 "[ . 1 . 2]" 1
223 1 5 LYS H 1 5 LYS QB 2.440 . 3.080 2.431 2.166 2.600 . 0 0 "[ . 1 . 2]" 1
224 1 5 LYS H 1 5 LYS QG 2.770 . 3.740 2.317 1.944 3.855 0.115 18 0 "[ . 1 . 2]" 1
225 1 5 LYS H 1 5 LYS QD 3.270 . 4.740 3.687 3.054 4.265 . 0 0 "[ . 1 . 2]" 1
226 1 5 LYS H 1 6 GLU QB 3.450 . 5.100 4.400 4.095 4.692 . 0 0 "[ . 1 . 2]" 1
227 1 6 GLU H 1 6 GLU QB 2.460 . 3.120 2.311 2.095 2.533 . 0 0 "[ . 1 . 2]" 1
228 1 6 GLU H 1 6 GLU QG 2.835 . 3.870 3.171 2.207 3.941 0.071 19 0 "[ . 1 . 2]" 1
229 1 6 GLU QB 1 7 LEU H 2.690 . 3.580 2.395 2.140 2.714 . 0 0 "[ . 1 . 2]" 1
230 1 7 LEU H 1 7 LEU QD 2.920 . 4.040 3.021 1.983 3.167 . 0 0 "[ . 1 . 2]" 1
231 1 7 LEU H 1 16 VAL QG 3.395 . 4.990 3.961 3.781 4.172 . 0 0 "[ . 1 . 2]" 1
232 1 7 LEU HA 1 7 LEU QD 2.475 . 3.150 2.091 1.973 2.778 . 0 0 "[ . 1 . 2]" 1
233 1 7 LEU HA 1 10 ARG QB 2.590 . 3.380 2.294 2.131 2.507 . 0 0 "[ . 1 . 2]" 1
234 1 7 LEU QD 1 11 TYR QD 2.690 . 3.580 3.181 2.826 3.508 . 0 0 "[ . 1 . 2]" 1
235 1 7 LEU QD 1 11 TYR QE 2.495 . 3.190 2.152 1.914 2.985 . 0 0 "[ . 1 . 2]" 1
236 1 7 LEU QD 1 23 TYR QD 2.685 . 3.570 2.953 2.296 3.526 . 0 0 "[ . 1 . 2]" 1
237 1 7 LEU QD 1 23 TYR QE 3.250 . 4.700 4.113 3.652 4.726 0.026 15 0 "[ . 1 . 2]" 1
238 1 8 LYS H 1 8 LYS QB 2.375 . 2.950 2.263 2.119 2.403 . 0 0 "[ . 1 . 2]" 1
239 1 8 LYS H 1 16 VAL QG 2.855 . 3.910 2.931 2.686 3.469 . 0 0 "[ . 1 . 2]" 1
240 1 8 LYS HA 1 16 VAL QG 2.545 . 3.290 2.209 1.911 2.903 . 0 0 "[ . 1 . 2]" 1
241 1 9 LYS H 1 9 LYS QB 2.300 . 2.800 2.245 2.062 2.299 . 0 0 "[ . 1 . 2]" 1
242 1 9 LYS H 1 9 LYS QG 3.260 . 4.720 3.887 2.171 4.074 . 0 0 "[ . 1 . 2]" 1
243 1 9 LYS H 1 10 ARG QB 3.130 . 4.460 4.220 3.882 4.479 0.019 10 0 "[ . 1 . 2]" 1
244 1 9 LYS QB 1 10 ARG H 2.860 . 3.920 2.587 2.409 2.849 . 0 0 "[ . 1 . 2]" 1
245 1 10 ARG H 1 10 ARG QB 2.425 . 3.050 2.332 2.152 2.509 . 0 0 "[ . 1 . 2]" 1
246 1 10 ARG H 1 10 ARG QG 2.970 . 4.140 2.960 2.168 3.971 . 0 0 "[ . 1 . 2]" 1
247 1 10 ARG HA 1 10 ARG QD 2.930 . 4.060 4.007 3.917 4.131 0.071 12 0 "[ . 1 . 2]" 1
248 1 10 ARG QB 1 11 TYR H 2.740 . 3.680 2.631 2.452 2.845 . 0 0 "[ . 1 . 2]" 1
249 1 10 ARG QB 1 11 TYR QD 2.615 . 3.430 2.569 2.359 2.855 . 0 0 "[ . 1 . 2]" 1
250 1 10 ARG QG 1 11 TYR QD 3.570 . 5.340 4.215 3.301 4.793 . 0 0 "[ . 1 . 2]" 1
251 1 10 ARG QG 1 11 TYR QE 3.290 . 4.780 4.142 3.084 4.835 0.055 5 0 "[ . 1 . 2]" 1
252 1 10 ARG QD 1 11 TYR QE 2.910 . 4.020 2.886 2.091 3.599 . 0 0 "[ . 1 . 2]" 1
253 1 11 TYR H 1 12 PRO QD 3.160 . 4.520 3.352 3.123 3.685 . 0 0 "[ . 1 . 2]" 1
254 1 11 TYR H 1 16 VAL QG 3.185 . 4.570 3.839 3.169 4.606 0.036 10 0 "[ . 1 . 2]" 1
255 1 11 TYR HA 1 12 PRO QD 2.415 . 3.030 2.149 1.954 2.256 . 0 0 "[ . 1 . 2]" 1
256 1 11 TYR QD 1 12 PRO QD 3.350 . 4.900 4.413 4.056 4.580 . 0 0 "[ . 1 . 2]" 1
257 1 11 TYR QD 1 16 VAL QG 2.765 . 3.730 3.120 2.555 3.843 0.113 14 0 "[ . 1 . 2]" 1
258 1 12 PRO QG 1 13 ASN H 2.880 . 3.960 3.387 2.505 3.910 . 0 0 "[ . 1 . 2]" 1
259 1 12 PRO QD 1 13 ASN H 2.860 . 3.920 2.378 2.057 2.849 . 0 0 "[ . 1 . 2]" 1
260 1 13 ASN H 1 13 ASN QB 2.550 . 3.300 2.506 2.403 2.620 . 0 0 "[ . 1 . 2]" 1
261 1 13 ASN QB 1 13 ASN QD 2.485 . 3.170 2.166 2.093 2.694 . 0 0 "[ . 1 . 2]" 1
262 1 14 CYS H 1 14 CYS QB 2.555 . 3.310 2.593 2.399 2.735 . 0 0 "[ . 1 . 2]" 1
263 1 14 CYS QB 1 15 GLU H 2.400 . 3.000 2.340 2.089 2.691 . 0 0 "[ . 1 . 2]" 1
264 1 14 CYS QB 1 25 VAL MG1 3.570 . 5.340 4.172 3.757 4.426 . 0 0 "[ . 1 . 2]" 1
265 1 14 CYS QB 1 25 VAL MG2 2.575 . 3.350 2.123 1.950 2.250 . 0 0 "[ . 1 . 2]" 1
266 1 14 CYS QB 1 26 HIS H 2.995 . 4.190 3.538 3.309 3.772 . 0 0 "[ . 1 . 2]" 1
267 1 14 CYS QB 1 27 CYS H 3.515 . 5.230 3.996 3.730 4.364 . 0 0 "[ . 1 . 2]" 1
268 1 14 CYS QB 1 27 CYS HA 2.715 . 3.630 2.688 2.322 3.138 . 0 0 "[ . 1 . 2]" 1
269 1 15 GLU H 1 15 GLU QB 2.400 . 3.000 2.420 2.331 2.540 . 0 0 "[ . 1 . 2]" 1
270 1 15 GLU H 1 15 GLU QG 3.485 . 5.170 3.093 2.351 4.077 . 0 0 "[ . 1 . 2]" 1
271 1 15 GLU H 1 16 VAL QG 3.470 . 5.140 4.560 4.224 5.178 0.038 7 0 "[ . 1 . 2]" 1
272 1 15 GLU QB 1 16 VAL H 3.120 . 4.440 3.558 2.981 3.946 . 0 0 "[ . 1 . 2]" 1
273 1 15 GLU QB 1 26 HIS H 2.915 . 4.030 3.340 2.699 3.758 . 0 0 "[ . 1 . 2]" 1
274 1 15 GLU QB 1 26 HIS QB 2.595 . 3.390 2.465 1.903 3.238 . 0 0 "[ . 1 . 2]" 1
275 1 15 GLU QG 1 16 VAL H 3.280 . 4.760 4.061 3.028 4.762 0.002 17 0 "[ . 1 . 2]" 1
276 1 16 VAL H 1 16 VAL QG 2.570 . 3.340 2.272 2.041 2.525 . 0 0 "[ . 1 . 2]" 1
277 1 16 VAL HA 1 16 VAL QG 2.445 . 3.090 2.209 2.130 2.374 . 0 0 "[ . 1 . 2]" 1
278 1 16 VAL QG 1 17 ARG H 2.635 . 3.470 2.966 2.719 3.126 . 0 0 "[ . 1 . 2]" 1
279 1 16 VAL QG 1 18 CYS H 3.460 . 5.120 3.961 3.359 4.523 . 0 0 "[ . 1 . 2]" 1
280 1 16 VAL QG 1 25 VAL HA 2.780 . 3.760 2.883 2.598 3.184 . 0 0 "[ . 1 . 2]" 1
281 1 16 VAL QG 1 25 VAL MG1 3.180 . 4.560 3.460 3.184 3.642 . 0 0 "[ . 1 . 2]" 1
282 1 16 VAL QG 1 25 VAL MG2 2.640 . 3.480 2.392 1.955 3.219 . 0 0 "[ . 1 . 2]" 1
283 1 16 VAL QG 1 26 HIS H 3.210 . 4.620 4.096 3.771 4.537 . 0 0 "[ . 1 . 2]" 1
284 1 17 ARG H 1 17 ARG QB 2.585 . 3.370 2.422 2.283 2.582 . 0 0 "[ . 1 . 2]" 1
285 1 17 ARG H 1 17 ARG QG 3.065 . 4.330 2.584 2.162 3.869 . 0 0 "[ . 1 . 2]" 1
286 1 17 ARG HA 1 17 ARG QD 3.235 . 4.670 3.747 2.016 4.309 . 0 0 "[ . 1 . 2]" 1
287 1 17 ARG QB 1 18 CYS H 2.880 . 3.960 3.309 2.855 3.597 . 0 0 "[ . 1 . 2]" 1
288 1 17 ARG QG 1 18 CYS H 3.225 . 4.650 4.234 3.652 4.691 0.041 18 0 "[ . 1 . 2]" 1
289 1 18 CYS H 1 18 CYS QB 2.535 . 3.270 2.528 2.432 2.744 . 0 0 "[ . 1 . 2]" 1
290 1 18 CYS QB 1 19 ASP H 2.875 . 3.950 3.384 3.003 3.515 . 0 0 "[ . 1 . 2]" 1
291 1 18 CYS QB 1 23 TYR QD 3.100 . 4.400 2.881 2.287 3.629 . 0 0 "[ . 1 . 2]" 1
292 1 18 CYS QB 1 23 TYR QE 2.815 . 3.830 2.785 2.170 3.851 0.021 19 0 "[ . 1 . 2]" 1
293 1 19 ASP H 1 19 ASP QB 2.645 . 3.490 2.634 2.447 3.239 . 0 0 "[ . 1 . 2]" 1
294 1 19 ASP H 1 22 ARG QB 3.205 . 4.610 3.021 2.491 3.674 . 0 0 "[ . 1 . 2]" 1
295 1 19 ASP QB 1 22 ARG H 3.335 . 4.870 3.892 3.665 4.814 . 0 0 "[ . 1 . 2]" 1
296 1 20 DPR HA 1 21 PRO QD 2.345 . 2.890 1.971 1.864 2.006 . 0 0 "[ . 1 . 2]" 1
297 1 21 PRO QD 1 22 ARG H 2.730 . 3.660 2.585 2.424 3.051 . 0 0 "[ . 1 . 2]" 1
298 1 22 ARG H 1 22 ARG QB 2.495 . 3.190 2.429 2.314 2.590 . 0 0 "[ . 1 . 2]" 1
299 1 22 ARG H 1 22 ARG QG 3.270 . 4.740 3.361 2.530 4.096 . 0 0 "[ . 1 . 2]" 1
300 1 22 ARG QG 1 23 TYR H 3.280 . 4.760 3.648 2.783 4.485 . 0 0 "[ . 1 . 2]" 1
301 1 23 TYR H 1 23 TYR QB 2.650 . 3.500 2.652 2.466 2.771 . 0 0 "[ . 1 . 2]" 1
302 1 23 TYR QB 1 24 GLU H 2.720 . 3.640 3.382 2.887 3.512 . 0 0 "[ . 1 . 2]" 1
303 1 24 GLU H 1 24 GLU QG 3.245 . 4.690 3.297 2.131 4.161 . 0 0 "[ . 1 . 2]" 1
304 1 24 GLU QB 1 25 VAL H 3.135 . 4.470 3.540 2.912 3.946 . 0 0 "[ . 1 . 2]" 1
305 1 24 GLU QG 1 25 VAL H 3.305 . 4.810 3.890 2.804 4.808 . 0 0 "[ . 1 . 2]" 1
306 1 25 VAL MG1 1 26 HIS QB 3.570 . 5.340 5.242 4.973 5.428 0.088 16 0 "[ . 1 . 2]" 1
307 1 27 CYS H 1 27 CYS QB 2.500 . 3.200 2.497 2.416 2.583 . 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 20
_Distance_constraint_stats_list.Viol_count 39
_Distance_constraint_stats_list.Viol_total 16.494
_Distance_constraint_stats_list.Viol_max 0.088
_Distance_constraint_stats_list.Viol_rms 0.0090
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0021
_Distance_constraint_stats_list.Viol_average_violations_only 0.0211
_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 0.043 0.020 9 0 "[ . 1 . 2]"
1 4 CYS 0.277 0.055 1 0 "[ . 1 . 2]"
1 6 GLU 0.182 0.040 4 0 "[ . 1 . 2]"
1 7 LEU 0.047 0.020 9 0 "[ . 1 . 2]"
1 8 LYS 0.277 0.055 1 0 "[ . 1 . 2]"
1 10 ARG 0.182 0.040 4 0 "[ . 1 . 2]"
1 11 TYR 0.004 0.003 13 0 "[ . 1 . 2]"
1 15 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 ARG 0.180 0.088 2 0 "[ . 1 . 2]"
1 19 ASP 0.138 0.086 10 0 "[ . 1 . 2]"
1 22 ARG 0.138 0.086 10 0 "[ . 1 . 2]"
1 24 GLU 0.180 0.088 2 0 "[ . 1 . 2]"
1 26 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 LYS O 1 7 LEU H 0.000 . 2.000 1.857 1.689 2.020 0.020 9 0 "[ . 1 . 2]" 2
2 1 3 LYS O 1 7 LEU N 0.000 . 3.000 2.819 2.650 2.986 . 0 0 "[ . 1 . 2]" 2
3 1 4 CYS O 1 8 LYS H 0.000 . 2.000 1.957 1.798 2.055 0.055 1 0 "[ . 1 . 2]" 2
4 1 4 CYS O 1 8 LYS N 0.000 . 3.000 2.881 2.717 3.019 0.019 1 0 "[ . 1 . 2]" 2
5 1 6 GLU O 1 10 ARG H 0.000 . 2.000 1.956 1.793 2.040 0.040 4 0 "[ . 1 . 2]" 2
6 1 6 GLU O 1 10 ARG N 0.000 . 3.000 2.848 2.704 2.967 . 0 0 "[ . 1 . 2]" 2
7 1 7 LEU O 1 11 TYR H 0.000 . 2.000 1.882 1.748 2.003 0.003 13 0 "[ . 1 . 2]" 2
8 1 7 LEU O 1 11 TYR N 0.000 . 3.000 2.775 2.677 2.879 . 0 0 "[ . 1 . 2]" 2
9 1 15 GLU H 1 26 HIS O 0.000 . 2.000 1.808 1.668 1.944 . 0 0 "[ . 1 . 2]" 2
10 1 15 GLU N 1 26 HIS O 0.000 . 3.000 2.770 2.639 2.906 . 0 0 "[ . 1 . 2]" 2
11 1 15 GLU O 1 26 HIS H 0.000 . 2.000 1.783 1.718 1.926 . 0 0 "[ . 1 . 2]" 2
12 1 15 GLU O 1 26 HIS N 0.000 . 3.000 2.754 2.691 2.899 . 0 0 "[ . 1 . 2]" 2
13 1 17 ARG H 1 24 GLU O 0.000 . 2.000 1.751 1.698 1.823 . 0 0 "[ . 1 . 2]" 2
14 1 17 ARG N 1 24 GLU O 0.000 . 3.000 2.714 2.660 2.805 . 0 0 "[ . 1 . 2]" 2
15 1 17 ARG O 1 24 GLU H 0.000 . 2.000 1.908 1.757 2.088 0.088 2 0 "[ . 1 . 2]" 2
16 1 17 ARG O 1 24 GLU N 0.000 . 3.000 2.869 2.706 3.007 0.007 19 0 "[ . 1 . 2]" 2
17 1 19 ASP H 1 22 ARG O 0.000 . 2.000 1.773 1.698 1.878 . 0 0 "[ . 1 . 2]" 2
18 1 19 ASP N 1 22 ARG O 0.000 . 3.000 2.743 2.668 2.817 . 0 0 "[ . 1 . 2]" 2
19 1 19 ASP O 1 22 ARG H 0.000 . 2.000 1.966 1.885 2.086 0.086 10 0 "[ . 1 . 2]" 2
20 1 19 ASP O 1 22 ARG N 0.000 . 3.000 2.857 2.787 2.916 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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