NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
583149 |
2mfs   |
19570 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mfs
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 347
_Distance_constraint_stats_list.Viol_count 415
_Distance_constraint_stats_list.Viol_total 304.624
_Distance_constraint_stats_list.Viol_max 0.156
_Distance_constraint_stats_list.Viol_rms 0.0114
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0022
_Distance_constraint_stats_list.Viol_average_violations_only 0.0367
_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 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 VAL 1.227 0.140 5 0 "[ . 1 . 2]"
1 3 LEU 1.778 0.080 11 0 "[ . 1 . 2]"
1 4 ILE 0.267 0.042 9 0 "[ . 1 . 2]"
1 5 GLY 0.878 0.093 15 0 "[ . 1 . 2]"
1 6 GLN 1.188 0.077 18 0 "[ . 1 . 2]"
1 7 ARG 0.725 0.077 18 0 "[ . 1 . 2]"
1 8 CYS 0.825 0.117 15 0 "[ . 1 . 2]"
1 9 ASP 1.565 0.117 15 0 "[ . 1 . 2]"
1 10 ASN 0.453 0.045 4 0 "[ . 1 . 2]"
1 11 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 ARG 0.639 0.107 11 0 "[ . 1 . 2]"
1 13 GLY 0.219 0.031 14 0 "[ . 1 . 2]"
1 14 PRO 0.225 0.051 14 0 "[ . 1 . 2]"
1 15 ARG 0.271 0.037 1 0 "[ . 1 . 2]"
1 16 CYS 0.227 0.084 1 0 "[ . 1 . 2]"
1 17 CYS 3.496 0.140 5 0 "[ . 1 . 2]"
1 18 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 GLN 1.288 0.121 18 0 "[ . 1 . 2]"
1 21 GLY 0.998 0.087 3 0 "[ . 1 . 2]"
1 22 ASN 0.266 0.051 18 0 "[ . 1 . 2]"
1 23 CYS 0.174 0.048 9 0 "[ . 1 . 2]"
1 24 VAL 1.352 0.142 12 0 "[ . 1 . 2]"
1 25 PRO 1.963 0.142 12 0 "[ . 1 . 2]"
1 26 LEU 0.928 0.120 16 0 "[ . 1 . 2]"
1 27 PRO 1.052 0.120 16 0 "[ . 1 . 2]"
1 28 PHE 1.601 0.156 3 0 "[ . 1 . 2]"
1 29 LEU 1.510 0.156 3 0 "[ . 1 . 2]"
1 30 GLY 0.238 0.047 7 0 "[ . 1 . 2]"
1 31 GLY 0.679 0.084 9 0 "[ . 1 . 2]"
1 32 VAL 2.730 0.137 1 0 "[ . 1 . 2]"
1 33 CYS 0.584 0.137 1 0 "[ . 1 . 2]"
1 34 ALA 1.117 0.087 3 0 "[ . 1 . 2]"
1 35 VAL 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 24 VAL H 1 33 CYS HA 2.985 . 4.170 3.296 2.795 3.644 . 0 0 "[ . 1 . 2]" 1
2 1 14 PRO HA 1 15 ARG H 2.365 . 2.930 2.344 2.215 2.458 . 0 0 "[ . 1 . 2]" 1
3 1 27 PRO HA 1 28 PHE H 2.715 . 3.630 3.167 2.554 3.608 . 0 0 "[ . 1 . 2]" 1
4 1 30 GLY HA3 1 31 GLY H 2.640 . 3.480 2.330 2.147 2.519 . 0 0 "[ . 1 . 2]" 1
5 1 30 GLY HA2 1 31 GLY H 2.640 . 3.480 3.320 2.660 3.512 0.032 3 0 "[ . 1 . 2]" 1
6 1 17 CYS HA 1 18 SER H 2.365 . 2.930 2.350 2.229 2.477 . 0 0 "[ . 1 . 2]" 1
7 1 28 PHE HB2 1 29 LEU H 3.000 . 4.200 2.717 1.823 3.934 . 0 0 "[ . 1 . 2]" 1
8 1 28 PHE HB3 1 29 LEU H 3.000 . 4.200 3.608 2.821 4.271 0.071 14 0 "[ . 1 . 2]" 1
9 1 10 ASN HB2 1 11 ASP H 3.075 . 4.350 2.914 2.594 3.216 . 0 0 "[ . 1 . 2]" 1
10 1 9 ASP HA 1 10 ASN H 2.315 . 2.830 2.109 2.032 2.167 . 0 0 "[ . 1 . 2]" 1
11 1 11 ASP QB 1 12 ARG H 3.455 . 5.110 2.446 2.210 2.913 . 0 0 "[ . 1 . 2]" 1
12 1 4 ILE HA 1 5 GLY H 2.195 . 2.590 2.130 2.068 2.205 . 0 0 "[ . 1 . 2]" 1
13 1 19 GLY H 1 20 GLN H 3.570 . 5.340 2.194 1.800 2.825 . 0 0 "[ . 1 . 2]" 1
14 1 9 ASP H 1 13 GLY H 3.450 . 5.100 4.012 3.837 4.254 . 0 0 "[ . 1 . 2]" 1
15 1 22 ASN H 1 34 ALA H 2.720 . 3.640 2.628 2.278 3.113 . 0 0 "[ . 1 . 2]" 1
16 1 24 VAL H 1 32 VAL H 2.535 . 3.270 3.105 2.772 3.273 0.003 7 0 "[ . 1 . 2]" 1
17 1 15 ARG H 1 16 CYS H 3.400 . 5.000 4.413 4.316 4.470 . 0 0 "[ . 1 . 2]" 1
18 1 31 GLY H 1 32 VAL H 3.400 . 5.000 4.224 3.959 4.432 . 0 0 "[ . 1 . 2]" 1
19 1 20 GLN H 1 21 GLY H 3.650 . 5.500 2.764 2.344 4.462 . 0 0 "[ . 1 . 2]" 1
20 1 17 CYS HB3 1 18 SER H 2.455 . 3.110 2.784 2.426 3.096 . 0 0 "[ . 1 . 2]" 1
21 1 17 CYS HB2 1 18 SER H 3.000 . 4.200 3.791 3.520 4.069 . 0 0 "[ . 1 . 2]" 1
22 1 22 ASN HB2 1 23 CYS H 3.465 . 5.130 3.770 2.633 4.163 . 0 0 "[ . 1 . 2]" 1
23 1 22 ASN HB3 1 23 CYS H 3.465 . 5.130 3.135 2.288 4.025 . 0 0 "[ . 1 . 2]" 1
24 1 12 ARG HB3 1 13 GLY H 3.385 . 4.970 3.966 3.599 4.149 . 0 0 "[ . 1 . 2]" 1
25 1 12 ARG HB2 1 13 GLY H 2.935 . 4.070 3.087 2.625 3.439 . 0 0 "[ . 1 . 2]" 1
26 1 9 ASP HB2 1 13 GLY H 3.420 . 5.040 4.057 3.835 4.361 . 0 0 "[ . 1 . 2]" 1
27 1 9 ASP HB3 1 12 ARG H 2.875 . 3.950 3.209 3.048 3.381 . 0 0 "[ . 1 . 2]" 1
28 1 9 ASP HB3 1 13 GLY H 2.735 . 3.670 2.316 2.091 2.620 . 0 0 "[ . 1 . 2]" 1
29 1 13 GLY H 1 14 PRO HA 3.420 . 5.040 4.682 4.504 4.852 . 0 0 "[ . 1 . 2]" 1
30 1 21 GLY HA3 1 34 ALA H 3.155 . 4.510 3.167 3.035 3.425 . 0 0 "[ . 1 . 2]" 1
31 1 24 VAL H 1 34 ALA H 3.260 . 4.720 3.562 3.275 4.172 . 0 0 "[ . 1 . 2]" 1
32 1 26 LEU H 1 32 VAL H 3.215 . 4.630 4.153 3.400 4.642 0.012 17 0 "[ . 1 . 2]" 1
33 1 25 PRO HA 1 32 VAL H 2.690 . 3.580 3.624 3.564 3.676 0.096 19 0 "[ . 1 . 2]" 1
34 1 29 LEU QB 1 30 GLY H 4.015 . 6.230 3.396 2.827 3.957 . 0 0 "[ . 1 . 2]" 1
35 1 27 PRO HA 1 29 LEU H 3.650 . 5.500 4.932 4.466 5.540 0.040 15 0 "[ . 1 . 2]" 1
36 1 15 ARG HB2 1 16 CYS H 3.215 . 4.630 3.545 3.100 3.975 . 0 0 "[ . 1 . 2]" 1
37 1 9 ASP H 1 13 GLY HA2 3.125 . 4.450 3.455 3.217 3.876 . 0 0 "[ . 1 . 2]" 1
38 1 9 ASP HB3 1 10 ASN H 2.935 . 4.070 4.073 3.981 4.115 0.045 4 0 "[ . 1 . 2]" 1
39 1 9 ASP HB2 1 10 ASN H 3.450 . 5.100 4.292 4.075 4.365 . 0 0 "[ . 1 . 2]" 1
40 1 12 ARG H 1 13 GLY HA2 3.635 . 5.470 4.554 4.435 4.678 . 0 0 "[ . 1 . 2]" 1
41 1 1 CYS HA 1 15 ARG H 3.245 . 4.690 3.196 2.937 3.675 . 0 0 "[ . 1 . 2]" 1
42 1 13 GLY HA3 1 15 ARG H 3.090 . 4.380 4.248 3.837 4.406 0.026 4 0 "[ . 1 . 2]" 1
43 1 13 GLY HA2 1 15 ARG H 2.935 . 4.070 3.522 3.325 3.853 . 0 0 "[ . 1 . 2]" 1
44 1 25 PRO HB2 1 26 LEU H 3.110 . 4.420 3.495 3.032 3.890 . 0 0 "[ . 1 . 2]" 1
45 1 29 LEU H 1 30 GLY H 2.935 . 4.070 2.347 1.999 2.670 . 0 0 "[ . 1 . 2]" 1
46 1 1 CYS HB2 1 2 VAL H 2.505 . 3.210 2.632 2.428 2.885 . 0 0 "[ . 1 . 2]" 1
47 1 2 VAL H 1 3 LEU H 3.590 . 5.380 4.484 4.442 4.545 . 0 0 "[ . 1 . 2]" 1
48 1 10 ASN H 1 12 ARG H 3.650 . 5.500 4.433 4.131 4.629 . 0 0 "[ . 1 . 2]" 1
49 1 12 ARG H 1 13 GLY H 2.380 . 2.960 2.231 2.105 2.382 . 0 0 "[ . 1 . 2]" 1
50 1 2 VAL H 1 17 CYS H 2.750 . 3.700 3.390 3.207 3.627 . 0 0 "[ . 1 . 2]" 1
51 1 17 CYS H 1 18 SER H 3.510 . 5.220 4.639 4.585 4.699 . 0 0 "[ . 1 . 2]" 1
52 1 10 ASN H 1 11 ASP H 2.815 . 3.830 2.594 2.356 2.861 . 0 0 "[ . 1 . 2]" 1
53 1 11 ASP H 1 12 ARG H 2.440 . 3.080 2.430 2.286 2.623 . 0 0 "[ . 1 . 2]" 1
54 1 8 CYS H 1 32 VAL H 3.525 . 5.250 4.407 4.065 4.717 . 0 0 "[ . 1 . 2]" 1
55 1 11 ASP H 1 13 GLY H 3.370 . 4.940 3.527 3.344 3.725 . 0 0 "[ . 1 . 2]" 1
56 1 9 ASP H 1 10 ASN H 3.260 . 4.720 4.048 3.857 4.235 . 0 0 "[ . 1 . 2]" 1
57 1 12 ARG QG 1 13 GLY H 4.090 . 6.380 4.233 4.032 4.468 . 0 0 "[ . 1 . 2]" 1
58 1 29 LEU HG 1 30 GLY H 3.650 . 5.500 4.693 3.209 5.547 0.047 7 0 "[ . 1 . 2]" 1
59 1 10 ASN H 1 23 CYS HB2 3.650 . 5.500 5.072 4.063 5.524 0.024 5 0 "[ . 1 . 2]" 1
60 1 10 ASN HD21 1 23 CYS HB3 3.650 . 5.500 4.279 2.631 5.511 0.011 9 0 "[ . 1 . 2]" 1
61 1 10 ASN HD21 1 23 CYS HB2 3.650 . 5.500 4.275 3.231 5.509 0.009 18 0 "[ . 1 . 2]" 1
62 1 10 ASN HD22 1 23 CYS HB2 3.650 . 5.500 3.086 1.982 4.350 . 0 0 "[ . 1 . 2]" 1
63 1 10 ASN HD22 1 23 CYS HB3 3.650 . 5.500 3.154 2.338 4.104 . 0 0 "[ . 1 . 2]" 1
64 1 10 ASN H 1 23 CYS HB3 3.650 . 5.500 4.680 4.005 5.313 . 0 0 "[ . 1 . 2]" 1
65 1 28 PHE QD 1 29 LEU H 4.715 . 7.630 3.702 3.266 4.333 . 0 0 "[ . 1 . 2]" 1
66 1 1 CYS HB2 1 15 ARG H 3.650 . 5.500 4.598 4.300 5.102 . 0 0 "[ . 1 . 2]" 1
67 1 3 LEU HG 1 6 GLN HE21 3.650 . 5.500 4.302 3.647 5.062 . 0 0 "[ . 1 . 2]" 1
68 1 3 LEU HG 1 6 GLN HE22 3.650 . 5.500 3.051 2.442 3.869 . 0 0 "[ . 1 . 2]" 1
69 1 3 LEU HB3 1 6 GLN HE22 3.650 . 5.500 4.797 3.511 5.576 0.076 4 0 "[ . 1 . 2]" 1
70 1 3 LEU HB3 1 20 GLN HE22 3.650 . 5.500 3.939 3.350 4.665 . 0 0 "[ . 1 . 2]" 1
71 1 3 LEU HG 1 4 ILE H 3.650 . 5.500 4.803 4.701 4.861 . 0 0 "[ . 1 . 2]" 1
72 1 10 ASN HA 1 15 ARG HE 3.650 . 5.500 4.152 2.404 5.537 0.037 1 0 "[ . 1 . 2]" 1
73 1 4 ILE H 1 20 GLN HG2 3.650 . 5.500 4.687 4.548 4.980 . 0 0 "[ . 1 . 2]" 1
74 1 4 ILE H 1 20 GLN HG3 3.650 . 5.500 3.698 3.379 4.004 . 0 0 "[ . 1 . 2]" 1
75 1 9 ASP H 1 14 PRO HG3 3.650 . 5.500 5.438 5.178 5.551 0.051 14 0 "[ . 1 . 2]" 1
76 1 9 ASP H 1 15 ARG HG2 3.650 . 5.500 4.151 3.421 5.506 0.006 14 0 "[ . 1 . 2]" 1
77 1 4 ILE H 1 20 GLN HB3 3.280 . 4.760 2.836 2.472 3.348 . 0 0 "[ . 1 . 2]" 1
78 1 4 ILE H 1 33 CYS HB2 3.650 . 5.500 4.145 3.741 4.637 . 0 0 "[ . 1 . 2]" 1
79 1 32 VAL MG1 1 33 CYS H 3.710 . 5.620 3.679 3.329 3.918 . 0 0 "[ . 1 . 2]" 1
80 1 32 VAL MG2 1 33 CYS H 3.710 . 5.620 3.332 2.022 3.879 . 0 0 "[ . 1 . 2]" 1
81 1 28 PHE QE 1 29 LEU QD 5.765 . 9.730 4.495 2.457 5.245 . 0 0 "[ . 1 . 2]" 1
82 1 28 PHE QD 1 29 LEU QD 5.765 . 9.730 3.234 2.210 4.174 . 0 0 "[ . 1 . 2]" 1
83 1 3 LEU MD2 1 20 GLN HE22 3.960 . 6.120 3.460 2.751 4.418 . 0 0 "[ . 1 . 2]" 1
84 1 4 ILE MD 1 20 GLN HE22 4.035 . 6.270 4.192 3.146 5.227 . 0 0 "[ . 1 . 2]" 1
85 1 3 LEU MD1 1 20 GLN HE22 4.005 . 6.210 4.253 3.439 5.350 . 0 0 "[ . 1 . 2]" 1
86 1 3 LEU MD2 1 20 GLN HE21 4.130 . 6.460 3.222 2.375 4.426 . 0 0 "[ . 1 . 2]" 1
87 1 29 LEU QD 1 30 GLY H 4.700 . 7.600 3.659 2.483 4.394 . 0 0 "[ . 1 . 2]" 1
88 1 2 VAL MG2 1 15 ARG H 4.160 . 6.520 3.834 3.396 4.283 . 0 0 "[ . 1 . 2]" 1
89 1 2 VAL MG1 1 15 ARG H 4.160 . 6.520 4.467 4.064 4.990 . 0 0 "[ . 1 . 2]" 1
90 1 3 LEU MD1 1 6 GLN HE21 3.865 . 5.930 3.757 2.833 5.436 . 0 0 "[ . 1 . 2]" 1
91 1 3 LEU MD1 1 6 GLN HE22 4.160 . 6.520 2.972 2.163 4.309 . 0 0 "[ . 1 . 2]" 1
92 1 4 ILE MG 1 35 VAL H 3.895 . 5.990 3.269 2.786 4.080 . 0 0 "[ . 1 . 2]" 1
93 1 32 VAL H 1 34 ALA MB 4.160 . 6.520 5.035 4.802 5.347 . 0 0 "[ . 1 . 2]" 1
94 1 29 LEU QD 1 31 GLY H 4.700 . 7.600 4.800 2.437 6.656 . 0 0 "[ . 1 . 2]" 1
95 1 31 GLY HA2 1 32 VAL H 2.380 . 2.960 2.205 2.015 2.569 . 0 0 "[ . 1 . 2]" 1
96 1 31 GLY HA3 1 32 VAL H 2.380 . 2.960 2.880 2.415 3.044 0.084 9 0 "[ . 1 . 2]" 1
97 1 25 PRO HA 1 26 LEU H 2.195 . 2.590 2.117 2.045 2.160 . 0 0 "[ . 1 . 2]" 1
98 1 7 ARG HA 1 8 CYS H 2.145 . 2.490 2.121 2.024 2.239 . 0 0 "[ . 1 . 2]" 1
99 1 23 CYS HA 1 24 VAL H 2.285 . 2.770 2.135 2.077 2.185 . 0 0 "[ . 1 . 2]" 1
100 1 32 VAL HA 1 33 CYS H 2.380 . 2.960 2.196 2.090 2.296 . 0 0 "[ . 1 . 2]" 1
101 1 8 CYS HA 1 9 ASP H 2.380 . 2.960 2.412 2.136 2.567 . 0 0 "[ . 1 . 2]" 1
102 1 8 CYS HB2 1 9 ASP H 2.520 . 3.240 2.433 2.195 3.357 0.117 15 0 "[ . 1 . 2]" 1
103 1 8 CYS HB3 1 9 ASP H 2.735 . 3.670 3.677 3.601 3.739 0.069 5 0 "[ . 1 . 2]" 1
104 1 25 PRO HA 1 31 GLY HA3 2.535 . 3.270 2.604 1.982 3.167 . 0 0 "[ . 1 . 2]" 1
105 1 15 ARG HA 1 16 CYS H 2.440 . 3.080 2.422 2.209 2.676 . 0 0 "[ . 1 . 2]" 1
106 1 4 ILE H 1 5 GLY H 3.555 . 5.310 4.574 4.533 4.630 . 0 0 "[ . 1 . 2]" 1
107 1 6 GLN H 1 33 CYS H 2.845 . 3.890 3.578 3.374 3.794 . 0 0 "[ . 1 . 2]" 1
108 1 8 CYS H 1 9 ASP H 3.650 . 5.500 4.354 4.238 4.440 . 0 0 "[ . 1 . 2]" 1
109 1 32 VAL H 1 33 CYS H 3.125 . 4.450 4.345 4.212 4.437 . 0 0 "[ . 1 . 2]" 1
110 1 17 CYS H 1 20 GLN HB2 2.520 . 3.240 2.610 2.471 2.735 . 0 0 "[ . 1 . 2]" 1
111 1 16 CYS HB3 1 17 CYS H 2.795 . 3.790 3.013 2.516 3.166 . 0 0 "[ . 1 . 2]" 1
112 1 16 CYS HB2 1 17 CYS H 2.890 . 3.980 3.911 3.591 3.991 0.011 19 0 "[ . 1 . 2]" 1
113 1 16 CYS HA 1 17 CYS H 2.300 . 2.800 2.225 2.166 2.281 . 0 0 "[ . 1 . 2]" 1
114 1 6 GLN HB2 1 7 ARG H 2.735 . 3.670 3.681 3.559 3.747 0.077 18 0 "[ . 1 . 2]" 1
115 1 12 ARG HA 1 13 GLY H 2.625 . 3.450 3.419 3.327 3.471 0.021 15 0 "[ . 1 . 2]" 1
116 1 3 LEU HA 1 4 ILE H 2.440 . 3.080 2.623 2.517 2.693 . 0 0 "[ . 1 . 2]" 1
117 1 3 LEU H 1 4 ILE H 3.340 . 4.880 4.431 4.388 4.465 . 0 0 "[ . 1 . 2]" 1
118 1 11 ASP QB 1 13 GLY H 4.090 . 6.380 4.391 4.154 4.707 . 0 0 "[ . 1 . 2]" 1
119 1 4 ILE HA 1 6 GLN H 2.595 . 3.390 3.347 3.183 3.426 0.036 14 0 "[ . 1 . 2]" 1
120 1 33 CYS HA 1 34 ALA H 2.195 . 2.590 2.145 2.015 2.209 . 0 0 "[ . 1 . 2]" 1
121 1 33 CYS HB3 1 34 ALA H 3.075 . 4.350 3.425 3.097 3.712 . 0 0 "[ . 1 . 2]" 1
122 1 33 CYS HB2 1 34 ALA H 3.280 . 4.760 4.270 4.100 4.428 . 0 0 "[ . 1 . 2]" 1
123 1 21 GLY HA2 1 34 ALA H 3.155 . 4.510 4.551 4.329 4.597 0.087 3 0 "[ . 1 . 2]" 1
124 1 23 CYS HA 1 34 ALA H 2.830 . 3.860 3.791 3.585 3.908 0.048 9 0 "[ . 1 . 2]" 1
125 1 33 CYS H 1 34 ALA H 3.650 . 5.500 4.452 4.309 4.601 . 0 0 "[ . 1 . 2]" 1
126 1 32 VAL HB 1 33 CYS H 2.765 . 3.730 2.928 2.481 3.867 0.137 1 0 "[ . 1 . 2]" 1
127 1 23 CYS HA 1 32 VAL H 3.075 . 4.350 3.968 3.516 4.362 0.012 18 0 "[ . 1 . 2]" 1
128 1 4 ILE HB 1 5 GLY H 3.140 . 4.480 3.084 2.781 4.076 . 0 0 "[ . 1 . 2]" 1
129 1 4 ILE HA 1 33 CYS H 3.000 . 4.200 4.036 3.656 4.232 0.032 19 0 "[ . 1 . 2]" 1
130 1 15 ARG HB3 1 16 CYS H 2.520 . 3.240 2.345 1.881 2.911 . 0 0 "[ . 1 . 2]" 1
131 1 3 LEU HA 1 17 CYS H 2.875 . 3.950 3.357 3.267 3.491 . 0 0 "[ . 1 . 2]" 1
132 1 6 GLN HB3 1 7 ARG H 2.520 . 3.240 2.536 2.372 2.714 . 0 0 "[ . 1 . 2]" 1
133 1 7 ARG QB 1 8 CYS H 3.440 . 5.080 3.304 2.581 3.796 . 0 0 "[ . 1 . 2]" 1
134 1 8 CYS H 1 31 GLY HA3 3.045 . 4.290 3.854 3.385 4.261 . 0 0 "[ . 1 . 2]" 1
135 1 23 CYS HB2 1 24 VAL H 3.650 . 5.500 4.444 4.245 4.545 . 0 0 "[ . 1 . 2]" 1
136 1 23 CYS HB3 1 24 VAL H 3.650 . 5.500 4.010 3.354 4.442 . 0 0 "[ . 1 . 2]" 1
137 1 5 GLY H 1 6 GLN H 2.640 . 3.480 2.691 2.450 2.882 . 0 0 "[ . 1 . 2]" 1
138 1 1 CYS HA 1 2 VAL H 2.640 . 3.480 2.363 2.235 2.473 . 0 0 "[ . 1 . 2]" 1
139 1 3 LEU HB3 1 4 ILE H 2.875 . 3.950 2.102 1.957 2.204 . 0 0 "[ . 1 . 2]" 1
140 1 3 LEU HB2 1 4 ILE H 2.625 . 3.450 3.009 2.923 3.101 . 0 0 "[ . 1 . 2]" 1
141 1 17 CYS H 1 20 GLN HB3 2.705 . 3.610 3.638 3.538 3.731 0.121 18 0 "[ . 1 . 2]" 1
142 1 26 LEU H 1 31 GLY HA3 2.935 . 4.070 3.657 3.130 4.115 0.045 20 0 "[ . 1 . 2]" 1
143 1 25 PRO HB3 1 26 LEU H 3.110 . 4.420 3.744 3.290 4.071 . 0 0 "[ . 1 . 2]" 1
144 1 26 LEU H 1 31 GLY HA2 2.610 . 3.420 2.355 2.067 2.785 . 0 0 "[ . 1 . 2]" 1
145 1 2 VAL HB 1 3 LEU H 2.210 . 2.620 2.280 2.028 2.623 0.003 16 0 "[ . 1 . 2]" 1
146 1 3 LEU H 1 6 GLN HB3 2.860 . 3.920 3.705 3.453 3.920 0.000 18 0 "[ . 1 . 2]" 1
147 1 1 CYS HB3 1 2 VAL H 2.765 . 4.030 3.885 3.773 3.995 . 0 0 "[ . 1 . 2]" 1
148 1 2 VAL HA 1 3 LEU H 2.365 . 2.930 2.409 2.282 2.678 . 0 0 "[ . 1 . 2]" 1
149 1 6 GLN HA 1 7 ARG H 2.300 . 2.800 2.313 2.220 2.370 . 0 0 "[ . 1 . 2]" 1
150 1 11 ASP QB 1 12 ARG HA 4.090 . 6.380 3.995 3.775 4.387 . 0 0 "[ . 1 . 2]" 1
151 1 5 GLY H 1 33 CYS H 3.045 . 4.290 3.395 3.164 3.583 . 0 0 "[ . 1 . 2]" 1
152 1 2 VAL HA 1 17 CYS H 3.170 . 4.540 4.601 4.571 4.680 0.140 5 0 "[ . 1 . 2]" 1
153 1 17 CYS H 1 20 GLN HA 3.650 . 5.500 5.516 5.432 5.547 0.047 18 0 "[ . 1 . 2]" 1
154 1 2 VAL H 1 16 CYS HA 2.735 . 3.670 2.733 2.132 2.959 . 0 0 "[ . 1 . 2]" 1
155 1 9 ASP H 1 10 ASN HA 3.420 . 5.040 4.406 4.204 4.681 . 0 0 "[ . 1 . 2]" 1
156 1 4 ILE H 1 20 GLN HA 3.230 . 4.660 4.076 3.579 4.676 0.016 18 0 "[ . 1 . 2]" 1
157 1 4 ILE HB 1 6 GLN H 3.400 . 5.000 4.898 4.796 5.018 0.018 9 0 "[ . 1 . 2]" 1
158 1 3 LEU HB3 1 6 GLN H 3.650 . 5.500 5.470 5.219 5.559 0.059 18 0 "[ . 1 . 2]" 1
159 1 13 GLY HA2 1 14 PRO HA 2.315 . 2.830 2.521 2.273 2.768 . 0 0 "[ . 1 . 2]" 1
160 1 16 CYS HA 1 20 GLN HB2 2.890 . 3.980 3.744 3.399 4.064 0.084 1 0 "[ . 1 . 2]" 1
161 1 9 ASP HB3 1 12 ARG HA 3.465 . 5.130 5.139 4.967 5.237 0.107 11 0 "[ . 1 . 2]" 1
162 1 26 LEU HB3 1 27 PRO HD2 3.650 . 5.500 3.166 2.180 5.071 . 0 0 "[ . 1 . 2]" 1
163 1 26 LEU HA 1 27 PRO HD2 2.890 . 3.980 2.532 2.113 3.337 . 0 0 "[ . 1 . 2]" 1
164 1 26 LEU HA 1 27 PRO HD3 2.890 . 3.980 2.066 1.823 2.365 . 0 0 "[ . 1 . 2]" 1
165 1 24 VAL HA 1 25 PRO HD2 2.300 . 2.800 2.435 2.157 2.732 . 0 0 "[ . 1 . 2]" 1
166 1 24 VAL HA 1 25 PRO HD3 2.300 . 2.800 2.012 1.842 2.312 . 0 0 "[ . 1 . 2]" 1
167 1 1 CYS HB3 1 17 CYS H 3.525 . 5.450 4.580 4.357 4.742 . 0 0 "[ . 1 . 2]" 1
168 1 6 GLN QG 1 7 ARG H 4.090 . 6.380 3.826 3.471 4.068 . 0 0 "[ . 1 . 2]" 1
169 1 22 ASN HB3 1 34 ALA H 3.650 . 5.500 5.018 3.957 5.438 . 0 0 "[ . 1 . 2]" 1
170 1 24 VAL HB 1 32 VAL H 3.590 . 5.380 4.473 3.456 5.279 . 0 0 "[ . 1 . 2]" 1
171 1 5 GLY H 1 33 CYS HB2 2.720 . 3.640 3.022 2.817 3.414 . 0 0 "[ . 1 . 2]" 1
172 1 4 ILE QG 1 5 GLY H 4.090 . 6.380 4.135 3.926 4.575 . 0 0 "[ . 1 . 2]" 1
173 1 27 PRO HB3 1 28 PHE QD 4.715 . 7.630 4.776 3.425 5.768 . 0 0 "[ . 1 . 2]" 1
174 1 27 PRO HB3 1 28 PHE QE 4.715 . 7.630 5.273 4.243 6.118 . 0 0 "[ . 1 . 2]" 1
175 1 27 PRO HB2 1 28 PHE QE 4.715 . 7.630 4.141 3.315 4.888 . 0 0 "[ . 1 . 2]" 1
176 1 27 PRO HB2 1 28 PHE QD 4.715 . 7.630 3.610 2.427 4.818 . 0 0 "[ . 1 . 2]" 1
177 1 15 ARG HG3 1 16 CYS H 3.650 . 5.500 4.727 4.153 4.972 . 0 0 "[ . 1 . 2]" 1
178 1 15 ARG HG2 1 16 CYS H 3.650 . 5.500 3.966 3.805 4.367 . 0 0 "[ . 1 . 2]" 1
179 1 2 VAL H 1 15 ARG HB2 3.650 . 5.500 5.108 4.794 5.437 . 0 0 "[ . 1 . 2]" 1
180 1 9 ASP H 1 14 PRO QD 4.095 . 6.390 3.378 2.865 3.793 . 0 0 "[ . 1 . 2]" 1
181 1 6 GLN H 1 33 CYS HB2 3.260 . 4.720 3.293 3.004 3.907 . 0 0 "[ . 1 . 2]" 1
182 1 5 GLY H 1 33 CYS HB3 3.370 . 4.940 4.193 3.896 4.426 . 0 0 "[ . 1 . 2]" 1
183 1 24 VAL HB 1 34 ALA H 3.650 . 5.500 4.749 4.042 5.541 0.041 6 0 "[ . 1 . 2]" 1
184 1 22 ASN HB2 1 34 ALA H 3.650 . 5.500 4.739 3.931 5.515 0.015 3 0 "[ . 1 . 2]" 1
185 1 26 LEU HB2 1 27 PRO HD2 3.650 . 5.500 4.157 2.462 4.908 . 0 0 "[ . 1 . 2]" 1
186 1 26 LEU HB3 1 27 PRO HD3 3.650 . 5.500 3.938 3.279 5.044 . 0 0 "[ . 1 . 2]" 1
187 1 8 CYS HA 1 14 PRO QD 3.520 . 5.240 2.896 2.137 3.675 . 0 0 "[ . 1 . 2]" 1
188 1 4 ILE H 1 20 GLN HB2 3.280 . 4.760 4.482 4.197 4.792 0.032 18 0 "[ . 1 . 2]" 1
189 1 9 ASP H 1 14 PRO HG2 3.650 . 5.500 3.986 3.832 4.226 . 0 0 "[ . 1 . 2]" 1
190 1 4 ILE H 1 20 GLN QG 3.735 . 5.670 3.565 3.294 3.847 . 0 0 "[ . 1 . 2]" 1
191 1 3 LEU H 1 6 GLN QG 3.965 . 6.130 3.361 3.195 3.753 . 0 0 "[ . 1 . 2]" 1
192 1 26 LEU HG 1 27 PRO HD3 3.420 . 5.040 4.596 3.556 5.076 0.036 19 0 "[ . 1 . 2]" 1
193 1 26 LEU HB2 1 27 PRO HD3 3.650 . 5.500 4.568 2.485 4.960 . 0 0 "[ . 1 . 2]" 1
194 1 8 CYS HB3 1 15 ARG HA 3.650 . 5.500 3.545 2.680 4.628 . 0 0 "[ . 1 . 2]" 1
195 1 3 LEU HG 1 17 CYS H 3.650 . 5.500 5.403 5.214 5.521 0.021 8 0 "[ . 1 . 2]" 1
196 1 3 LEU HB3 1 17 CYS H 3.650 . 5.500 5.535 5.404 5.580 0.080 11 0 "[ . 1 . 2]" 1
197 1 27 PRO HB2 1 28 PHE HZ 3.650 . 5.500 5.303 4.446 5.542 0.042 15 0 "[ . 1 . 2]" 1
198 1 1 CYS HB3 1 17 CYS HA 2.780 . 4.060 3.248 2.977 3.848 . 0 0 "[ . 1 . 2]" 1
199 1 8 CYS HB2 1 15 ARG HA 3.090 . 4.380 2.483 1.910 3.485 . 0 0 "[ . 1 . 2]" 1
200 1 4 ILE HA 1 33 CYS HB2 2.210 . 2.620 2.229 1.892 2.662 0.042 9 0 "[ . 1 . 2]" 1
201 1 24 VAL H 1 25 PRO HD2 3.650 . 5.500 5.073 4.807 5.334 . 0 0 "[ . 1 . 2]" 1
202 1 24 VAL H 1 25 PRO HD3 3.650 . 5.500 4.451 4.150 4.829 . 0 0 "[ . 1 . 2]" 1
203 1 9 ASP HB2 1 14 PRO QD 4.095 . 6.390 3.840 3.465 4.470 . 0 0 "[ . 1 . 2]" 1
204 1 9 ASP HB3 1 14 PRO QD 4.095 . 6.390 3.734 3.534 4.134 . 0 0 "[ . 1 . 2]" 1
205 1 8 CYS HB3 1 14 PRO QD 4.095 . 6.390 5.039 4.360 5.609 . 0 0 "[ . 1 . 2]" 1
206 1 3 LEU HB3 1 17 CYS HB2 3.510 . 5.220 5.183 4.985 5.289 0.069 18 0 "[ . 1 . 2]" 1
207 1 26 LEU HG 1 27 PRO HD2 3.420 . 5.040 4.048 2.712 5.051 0.011 13 0 "[ . 1 . 2]" 1
208 1 4 ILE QG 1 20 GLN HA 3.905 . 6.010 4.284 2.131 4.948 . 0 0 "[ . 1 . 2]" 1
209 1 13 GLY HA2 1 15 ARG HG3 3.590 . 5.380 2.616 2.273 3.211 . 0 0 "[ . 1 . 2]" 1
210 1 13 GLY HA2 1 15 ARG HG2 3.650 . 5.500 3.648 3.185 4.433 . 0 0 "[ . 1 . 2]" 1
211 1 10 ASN HA 1 15 ARG HG2 2.920 . 4.040 2.539 2.025 3.101 . 0 0 "[ . 1 . 2]" 1
212 1 10 ASN HA 1 15 ARG HG3 3.060 . 4.320 3.685 2.341 4.344 0.024 8 0 "[ . 1 . 2]" 1
213 1 13 GLY HA3 1 15 ARG HG2 3.650 . 5.500 5.201 4.767 5.531 0.031 14 0 "[ . 1 . 2]" 1
214 1 13 GLY HA3 1 15 ARG HG3 3.650 . 5.500 3.878 3.306 4.603 . 0 0 "[ . 1 . 2]" 1
215 1 3 LEU HA 1 20 GLN HB3 2.705 . 3.610 2.432 2.094 3.007 . 0 0 "[ . 1 . 2]" 1
216 1 3 LEU HA 1 20 GLN QG 4.090 . 6.380 2.107 1.922 2.228 . 0 0 "[ . 1 . 2]" 1
217 1 24 VAL HB 1 25 PRO HD2 3.200 . 4.600 4.166 2.540 4.600 . 0 0 "[ . 1 . 2]" 1
218 1 24 VAL HB 1 25 PRO HD3 3.200 . 4.600 4.501 3.922 4.648 0.048 13 0 "[ . 1 . 2]" 1
219 1 3 LEU HA 1 20 GLN HB2 3.140 . 4.480 3.259 3.033 3.629 . 0 0 "[ . 1 . 2]" 1
220 1 16 CYS HB3 1 20 GLN HB2 3.245 . 4.690 2.529 2.174 3.011 . 0 0 "[ . 1 . 2]" 1
221 1 3 LEU HB2 1 6 GLN QG 4.090 . 6.380 3.323 2.704 4.411 . 0 0 "[ . 1 . 2]" 1
222 1 2 VAL HB 1 3 LEU HB2 3.650 . 5.500 4.811 4.610 4.991 . 0 0 "[ . 1 . 2]" 1
223 1 3 LEU HB3 1 6 GLN HB2 3.650 . 5.500 5.386 5.165 5.535 0.035 2 0 "[ . 1 . 2]" 1
224 1 4 ILE QG 1 20 GLN QG 4.530 . 7.260 4.575 3.757 5.174 . 0 0 "[ . 1 . 2]" 1
225 1 11 ASP QB 1 12 ARG HG2 4.090 . 6.380 3.773 2.648 4.467 . 0 0 "[ . 1 . 2]" 1
226 1 11 ASP QB 1 12 ARG HG3 4.090 . 6.380 3.032 2.205 4.834 . 0 0 "[ . 1 . 2]" 1
227 1 3 LEU HG 1 6 GLN QG 4.090 . 6.380 4.729 4.305 5.493 . 0 0 "[ . 1 . 2]" 1
228 1 1 CYS HB2 1 16 CYS HA 3.090 . 4.580 3.581 2.903 3.907 . 0 0 "[ . 1 . 2]" 1
229 1 1 CYS HB2 1 17 CYS H 3.280 . 4.960 2.890 2.645 3.038 . 0 0 "[ . 1 . 2]" 1
230 1 4 ILE MG 1 34 ALA H 4.050 . 6.300 4.078 3.563 4.597 . 0 0 "[ . 1 . 2]" 1
231 1 4 ILE MG 1 5 GLY H 3.245 . 4.690 3.548 2.517 3.765 . 0 0 "[ . 1 . 2]" 1
232 1 28 PHE QE 1 29 LEU MD2 5.225 . 8.650 5.043 2.477 7.453 . 0 0 "[ . 1 . 2]" 1
233 1 28 PHE QD 1 29 LEU MD2 5.225 . 8.650 3.693 2.237 5.860 . 0 0 "[ . 1 . 2]" 1
234 1 2 VAL MG1 1 17 CYS H 4.160 . 6.520 5.426 5.310 5.519 . 0 0 "[ . 1 . 2]" 1
235 1 2 VAL MG2 1 17 CYS H 3.755 . 5.710 3.905 3.712 4.062 . 0 0 "[ . 1 . 2]" 1
236 1 3 LEU MD2 1 17 CYS H 4.160 . 6.520 3.434 3.224 3.595 . 0 0 "[ . 1 . 2]" 1
237 1 24 VAL MG1 1 25 PRO HD2 4.160 . 6.520 3.427 2.241 4.656 . 0 0 "[ . 1 . 2]" 1
238 1 24 VAL MG2 1 25 PRO HD2 4.160 . 6.520 3.392 2.181 4.461 . 0 0 "[ . 1 . 2]" 1
239 1 24 VAL MG2 1 25 PRO HD3 4.160 . 6.520 3.842 3.282 4.771 . 0 0 "[ . 1 . 2]" 1
240 1 24 VAL MG1 1 25 PRO HD3 4.160 . 6.520 3.994 3.116 4.817 . 0 0 "[ . 1 . 2]" 1
241 1 5 GLY HA2 1 32 VAL MG2 3.510 . 5.220 3.304 2.367 3.734 . 0 0 "[ . 1 . 2]" 1
242 1 3 LEU MD2 1 4 ILE H 4.115 . 6.430 3.760 3.514 3.948 . 0 0 "[ . 1 . 2]" 1
243 1 2 VAL MG1 1 3 LEU H 3.430 . 5.060 3.513 3.339 3.749 . 0 0 "[ . 1 . 2]" 1
244 1 26 LEU QD 1 27 PRO HD2 4.435 . 7.070 3.012 2.065 4.105 . 0 0 "[ . 1 . 2]" 1
245 1 26 LEU QD 1 27 PRO HD3 4.435 . 7.070 3.433 2.376 4.545 . 0 0 "[ . 1 . 2]" 1
246 1 2 VAL MG2 1 9 ASP H 4.160 . 6.520 4.345 4.015 4.716 . 0 0 "[ . 1 . 2]" 1
247 1 24 VAL H 1 34 ALA MB 4.160 . 6.520 3.884 3.574 4.255 . 0 0 "[ . 1 . 2]" 1
248 1 22 ASN HB2 1 24 VAL MG1 4.160 . 6.520 5.434 2.987 6.571 0.051 18 0 "[ . 1 . 2]" 1
249 1 22 ASN HB3 1 24 VAL MG1 4.160 . 6.520 5.491 2.833 6.554 0.034 13 0 "[ . 1 . 2]" 1
250 1 22 ASN HB2 1 24 VAL MG2 4.160 . 6.520 4.840 2.711 6.355 . 0 0 "[ . 1 . 2]" 1
251 1 22 ASN HB3 1 24 VAL MG2 4.160 . 6.520 4.883 2.633 6.564 0.044 10 0 "[ . 1 . 2]" 1
252 1 2 VAL HA 1 3 LEU MD2 4.160 . 6.520 3.735 3.401 4.080 . 0 0 "[ . 1 . 2]" 1
253 1 33 CYS HA 1 34 ALA MB 3.910 . 6.020 3.966 3.857 4.061 . 0 0 "[ . 1 . 2]" 1
254 1 24 VAL HB 1 34 ALA MB 3.725 . 5.650 3.480 2.441 4.514 . 0 0 "[ . 1 . 2]" 1
255 1 24 VAL HB 1 26 LEU QD 4.700 . 7.600 4.331 2.607 6.174 . 0 0 "[ . 1 . 2]" 1
256 1 2 VAL MG1 1 6 GLN H 4.160 . 6.520 5.566 5.373 5.971 . 0 0 "[ . 1 . 2]" 1
257 1 2 VAL MG2 1 6 GLN H 4.160 . 6.520 4.490 4.026 4.816 . 0 0 "[ . 1 . 2]" 1
258 1 2 VAL MG1 1 7 ARG H 4.160 . 6.520 4.160 3.767 4.851 . 0 0 "[ . 1 . 2]" 1
259 1 2 VAL MG2 1 7 ARG H 4.160 . 6.520 4.192 3.879 4.414 . 0 0 "[ . 1 . 2]" 1
260 1 2 VAL MG1 1 8 CYS H 4.160 . 6.520 5.395 4.762 6.114 . 0 0 "[ . 1 . 2]" 1
261 1 2 VAL MG2 1 8 CYS H 4.160 . 6.520 4.051 3.636 4.472 . 0 0 "[ . 1 . 2]" 1
262 1 2 VAL MG2 1 8 CYS HA 3.650 . 5.500 2.885 2.587 3.246 . 0 0 "[ . 1 . 2]" 1
263 1 2 VAL MG2 1 16 CYS HA 3.215 . 4.630 2.453 2.283 2.643 . 0 0 "[ . 1 . 2]" 1
264 1 2 VAL MG2 1 14 PRO HA 4.160 . 6.520 4.809 4.337 5.613 . 0 0 "[ . 1 . 2]" 1
265 1 2 VAL MG2 1 15 ARG HA 4.160 . 6.520 3.418 3.113 3.651 . 0 0 "[ . 1 . 2]" 1
266 1 2 VAL MG1 1 14 PRO QD 4.605 . 7.410 3.870 3.475 4.152 . 0 0 "[ . 1 . 2]" 1
267 1 2 VAL MG2 1 8 CYS HB2 3.630 . 5.460 3.091 2.173 3.723 . 0 0 "[ . 1 . 2]" 1
268 1 2 VAL MG2 1 8 CYS HB3 3.245 . 4.690 2.221 1.866 3.563 . 0 0 "[ . 1 . 2]" 1
269 1 2 VAL MG2 1 6 GLN QG 4.600 . 7.400 4.616 4.368 4.912 . 0 0 "[ . 1 . 2]" 1
270 1 2 VAL MG2 1 14 PRO HG2 3.430 . 5.060 2.816 2.424 3.639 . 0 0 "[ . 1 . 2]" 1
271 1 2 VAL MG2 1 14 PRO HG3 3.430 . 5.060 3.989 3.504 4.830 . 0 0 "[ . 1 . 2]" 1
272 1 2 VAL MG2 1 6 GLN HB3 3.615 . 5.430 3.465 3.034 3.770 . 0 0 "[ . 1 . 2]" 1
273 1 3 LEU MD2 1 17 CYS HB3 4.160 . 6.520 3.720 3.413 4.108 . 0 0 "[ . 1 . 2]" 1
274 1 3 LEU MD2 1 17 CYS HB2 4.160 . 6.520 2.749 2.514 3.056 . 0 0 "[ . 1 . 2]" 1
275 1 3 LEU MD2 1 20 GLN QG 4.600 . 7.400 2.012 1.883 2.242 . 0 0 "[ . 1 . 2]" 1
276 1 3 LEU MD2 1 20 GLN HB2 3.615 . 5.430 3.931 3.669 4.196 . 0 0 "[ . 1 . 2]" 1
277 1 3 LEU MD2 1 20 GLN HB3 3.245 . 4.690 3.787 3.574 4.051 . 0 0 "[ . 1 . 2]" 1
278 1 7 ARG HA 1 32 VAL MG1 4.080 . 6.360 2.823 1.967 4.697 . 0 0 "[ . 1 . 2]" 1
279 1 7 ARG HA 1 32 VAL MG2 4.080 . 6.360 4.288 2.613 4.949 . 0 0 "[ . 1 . 2]" 1
280 1 5 GLY HA3 1 32 VAL MG1 3.665 . 5.530 5.038 4.712 5.623 0.093 15 0 "[ . 1 . 2]" 1
281 1 5 GLY HA3 1 32 VAL MG2 3.665 . 5.530 4.740 3.660 5.213 . 0 0 "[ . 1 . 2]" 1
282 1 5 GLY HA2 1 32 VAL MG1 3.510 . 5.220 3.849 3.524 4.291 . 0 0 "[ . 1 . 2]" 1
283 1 2 VAL MG1 1 14 PRO HA 4.160 . 6.520 4.705 4.388 5.142 . 0 0 "[ . 1 . 2]" 1
284 1 4 ILE MD 1 33 CYS HB2 4.160 . 6.520 5.941 5.623 6.279 . 0 0 "[ . 1 . 2]" 1
285 1 2 VAL MG1 1 14 PRO HG3 3.925 . 6.050 2.672 2.355 3.123 . 0 0 "[ . 1 . 2]" 1
286 1 2 VAL MG1 1 14 PRO HG2 3.925 . 6.050 2.411 2.035 2.789 . 0 0 "[ . 1 . 2]" 1
287 1 28 PHE QE 1 29 LEU MD1 5.225 . 8.650 5.744 3.149 7.190 . 0 0 "[ . 1 . 2]" 1
288 1 28 PHE QD 1 29 LEU MD1 5.225 . 8.650 4.580 3.279 5.730 . 0 0 "[ . 1 . 2]" 1
289 1 1 CYS HA 1 14 PRO QB 3.570 . 5.340 3.037 2.181 3.837 . 0 0 "[ . 1 . 2]" 1
290 1 2 VAL H 1 14 PRO QB 3.570 . 5.340 3.383 3.041 3.642 . 0 0 "[ . 1 . 2]" 1
291 1 2 VAL MG1 1 14 PRO QB 4.045 . 6.290 2.338 2.028 2.823 . 0 0 "[ . 1 . 2]" 1
292 1 2 VAL MG1 1 14 PRO QG 3.495 . 5.190 2.233 1.951 2.479 . 0 0 "[ . 1 . 2]" 1
293 1 2 VAL MG2 1 14 PRO QB 3.945 . 6.090 2.891 2.472 3.776 . 0 0 "[ . 1 . 2]" 1
294 1 2 VAL MG2 1 14 PRO QG 3.110 . 4.420 2.760 2.382 3.538 . 0 0 "[ . 1 . 2]" 1
295 1 4 ILE MG 1 21 GLY QA 4.045 . 6.290 3.093 2.207 4.216 . 0 0 "[ . 1 . 2]" 1
296 1 4 ILE MD 1 21 GLY QA 4.045 . 6.290 5.320 3.991 5.878 . 0 0 "[ . 1 . 2]" 1
297 1 5 GLY H 1 32 VAL QG 3.380 . 4.960 3.544 2.506 4.043 . 0 0 "[ . 1 . 2]" 1
298 1 5 GLY HA2 1 32 VAL QG 3.045 . 4.290 3.054 2.354 3.320 . 0 0 "[ . 1 . 2]" 1
299 1 5 GLY HA3 1 32 VAL QG 3.080 . 4.360 4.243 3.614 4.444 0.084 4 0 "[ . 1 . 2]" 1
300 1 6 GLN H 1 32 VAL QG 4.110 . 6.420 4.091 3.130 4.424 . 0 0 "[ . 1 . 2]" 1
301 1 7 ARG H 1 32 VAL QG 4.110 . 6.420 3.826 3.452 4.204 . 0 0 "[ . 1 . 2]" 1
302 1 7 ARG HA 1 32 VAL QG 3.350 . 4.900 2.447 1.964 2.919 . 0 0 "[ . 1 . 2]" 1
303 1 7 ARG QB 1 32 VAL QG 3.610 . 5.420 3.220 2.181 4.230 . 0 0 "[ . 1 . 2]" 1
304 1 7 ARG QG 1 8 CYS H 2.750 . 3.700 3.229 2.592 3.755 0.055 16 0 "[ . 1 . 2]" 1
305 1 7 ARG QD 1 32 VAL QG 4.530 . 7.260 4.378 2.069 5.812 . 0 0 "[ . 1 . 2]" 1
306 1 8 CYS H 1 32 VAL QG 4.110 . 6.420 3.823 3.511 4.257 . 0 0 "[ . 1 . 2]" 1
307 1 8 CYS HA 1 14 PRO QB 3.175 . 4.550 4.205 3.916 4.573 0.023 17 0 "[ . 1 . 2]" 1
308 1 8 CYS HA 1 14 PRO QG 3.090 . 4.380 2.614 2.154 3.071 . 0 0 "[ . 1 . 2]" 1
309 1 9 ASP H 1 14 PRO QB 3.570 . 5.340 4.693 4.544 4.797 . 0 0 "[ . 1 . 2]" 1
310 1 9 ASP H 1 14 PRO QG 3.315 . 4.830 3.891 3.745 4.093 . 0 0 "[ . 1 . 2]" 1
311 1 9 ASP HB3 1 12 ARG QG 3.570 . 5.340 4.828 4.075 5.262 . 0 0 "[ . 1 . 2]" 1
312 1 13 GLY HA2 1 14 PRO QB 3.445 . 5.090 4.155 4.019 4.283 . 0 0 "[ . 1 . 2]" 1
313 1 13 GLY HA3 1 14 PRO QB 3.370 . 4.940 4.141 3.967 4.222 . 0 0 "[ . 1 . 2]" 1
314 1 14 PRO QB 1 15 ARG H 2.885 . 3.970 2.642 2.436 2.817 . 0 0 "[ . 1 . 2]" 1
315 1 17 CYS H 1 20 GLN QG 3.020 . 4.240 2.961 2.619 3.362 . 0 0 "[ . 1 . 2]" 1
316 1 19 GLY QA 1 20 GLN HA 2.975 . 4.150 4.000 3.955 4.064 . 0 0 "[ . 1 . 2]" 1
317 1 21 GLY QA 1 22 ASN HA 3.180 . 4.560 3.920 3.879 3.964 . 0 0 "[ . 1 . 2]" 1
318 1 21 GLY QA 1 34 ALA H 2.775 . 3.750 3.109 2.995 3.327 . 0 0 "[ . 1 . 2]" 1
319 1 22 ASN HA 1 24 VAL QG 4.110 . 6.420 5.189 4.396 6.017 . 0 0 "[ . 1 . 2]" 1
320 1 22 ASN QB 1 24 VAL QG 3.385 . 4.970 3.656 2.590 4.911 . 0 0 "[ . 1 . 2]" 1
321 1 22 ASN QD 1 24 VAL QG 3.990 . 6.180 4.473 1.879 6.225 0.045 17 0 "[ . 1 . 2]" 1
322 1 23 CYS HA 1 24 VAL QG 4.110 . 6.420 3.666 3.437 3.819 . 0 0 "[ . 1 . 2]" 1
323 1 24 VAL HA 1 25 PRO QD 2.100 . 2.400 1.894 1.810 2.013 . 0 0 "[ . 1 . 2]" 1
324 1 24 VAL HB 1 25 PRO QD 2.855 . 3.910 3.812 2.510 4.052 0.142 12 0 "[ . 1 . 2]" 1
325 1 24 VAL QG 1 25 PRO QD 3.175 . 4.550 2.426 2.151 3.242 . 0 0 "[ . 1 . 2]" 1
326 1 24 VAL QG 1 32 VAL H 4.095 . 6.390 3.439 2.765 4.246 . 0 0 "[ . 1 . 2]" 1
327 1 24 VAL QG 1 34 ALA H 3.650 . 5.500 3.067 2.407 3.771 . 0 0 "[ . 1 . 2]" 1
328 1 24 VAL QG 1 34 ALA HA 4.110 . 6.420 4.414 4.055 4.819 . 0 0 "[ . 1 . 2]" 1
329 1 24 VAL QG 1 34 ALA MB 3.960 . 6.120 2.188 1.958 2.510 . 0 0 "[ . 1 . 2]" 1
330 1 25 PRO QB 1 26 LEU H 2.755 . 3.710 3.190 2.887 3.451 . 0 0 "[ . 1 . 2]" 1
331 1 25 PRO QD 1 26 LEU H 3.380 . 4.960 4.866 4.697 4.965 0.005 5 0 "[ . 1 . 2]" 1
332 1 26 LEU H 1 27 PRO QD 3.575 . 5.350 4.191 3.854 4.365 . 0 0 "[ . 1 . 2]" 1
333 1 26 LEU HA 1 27 PRO QD 2.585 . 3.370 1.949 1.796 2.052 0.004 16 0 "[ . 1 . 2]" 1
334 1 26 LEU QB 1 27 PRO QG 3.410 . 5.020 4.463 3.915 5.140 0.120 16 0 "[ . 1 . 2]" 1
335 1 26 LEU QB 1 27 PRO QD 2.975 . 4.150 2.778 2.136 3.700 . 0 0 "[ . 1 . 2]" 1
336 1 26 LEU QB 1 32 VAL H 3.570 . 5.340 4.389 3.290 5.261 . 0 0 "[ . 1 . 2]" 1
337 1 26 LEU HG 1 27 PRO QD 3.050 . 4.300 3.774 2.632 4.403 0.103 13 0 "[ . 1 . 2]" 1
338 1 26 LEU QD 1 32 VAL H 4.110 . 6.420 3.460 2.349 5.536 . 0 0 "[ . 1 . 2]" 1
339 1 26 LEU QD 1 27 PRO QD 4.005 . 6.210 2.816 2.017 3.813 . 0 0 "[ . 1 . 2]" 1
340 1 27 PRO QG 1 28 PHE QD 4.560 . 7.320 4.235 3.626 5.523 . 0 0 "[ . 1 . 2]" 1
341 1 27 PRO QG 1 28 PHE QE 4.560 . 7.320 4.127 3.044 5.405 . 0 0 "[ . 1 . 2]" 1
342 1 27 PRO QD 1 28 PHE H 3.380 . 4.960 3.567 3.060 4.094 . 0 0 "[ . 1 . 2]" 1
343 1 28 PHE QB 1 29 LEU H 2.675 . 3.550 2.612 1.802 3.633 0.083 14 0 "[ . 1 . 2]" 1
344 1 28 PHE HZ 1 29 LEU QD 4.110 . 6.420 5.954 3.786 6.576 0.156 3 0 "[ . 1 . 2]" 1
345 1 30 GLY QA 1 31 GLY H 2.315 . 2.830 2.276 2.124 2.466 . 0 0 "[ . 1 . 2]" 1
346 1 32 VAL QG 1 33 CYS H 3.345 . 4.890 3.039 2.005 3.410 . 0 0 "[ . 1 . 2]" 1
347 1 32 VAL QG 1 34 ALA H 4.110 . 6.420 4.158 3.439 4.708 . 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 30
_Distance_constraint_stats_list.Viol_count 76
_Distance_constraint_stats_list.Viol_total 26.177
_Distance_constraint_stats_list.Viol_max 0.100
_Distance_constraint_stats_list.Viol_rms 0.0084
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0022
_Distance_constraint_stats_list.Viol_average_violations_only 0.0172
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 VAL 0.081 0.018 5 0 "[ . 1 . 2]"
1 3 LEU 0.461 0.100 20 0 "[ . 1 . 2]"
1 4 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 GLY 0.221 0.044 19 0 "[ . 1 . 2]"
1 6 GLN 0.488 0.100 20 0 "[ . 1 . 2]"
1 8 CYS 0.023 0.015 9 0 "[ . 1 . 2]"
1 9 ASP 0.260 0.031 18 0 "[ . 1 . 2]"
1 13 GLY 0.179 0.031 18 0 "[ . 1 . 2]"
1 14 PRO 0.082 0.023 1 0 "[ . 1 . 2]"
1 15 ARG 0.081 0.018 5 0 "[ . 1 . 2]"
1 17 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 ASN 0.103 0.036 11 0 "[ . 1 . 2]"
1 24 VAL 0.102 0.039 13 0 "[ . 1 . 2]"
1 26 LEU 0.031 0.022 17 0 "[ . 1 . 2]"
1 30 GLY 0.031 0.022 17 0 "[ . 1 . 2]"
1 31 GLY 0.023 0.015 9 0 "[ . 1 . 2]"
1 32 VAL 0.102 0.039 13 0 "[ . 1 . 2]"
1 33 CYS 0.248 0.044 19 0 "[ . 1 . 2]"
1 34 ALA 0.103 0.036 11 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 2 VAL H 1 15 ARG O 1.900 . 2.300 1.829 1.782 1.991 0.018 5 0 "[ . 1 . 2]" 2
2 1 2 VAL N 1 15 ARG O 2.400 . 3.300 2.777 2.720 2.927 . 0 0 "[ . 1 . 2]" 2
3 1 3 LEU H 1 6 GLN OE1 1.900 . 2.300 2.159 1.778 2.400 0.100 20 0 "[ . 1 . 2]" 2
4 1 3 LEU N 1 6 GLN OE1 2.400 . 3.300 3.104 2.760 3.307 0.007 17 0 "[ . 1 . 2]" 2
5 1 4 ILE H 1 20 GLN OE1 1.900 . 2.300 2.012 1.866 2.291 . 0 0 "[ . 1 . 2]" 2
6 1 4 ILE N 1 20 GLN OE1 2.400 . 3.300 2.950 2.820 3.195 . 0 0 "[ . 1 . 2]" 2
7 1 5 GLY H 1 33 CYS O 1.900 . 2.300 1.823 1.756 1.955 0.044 19 0 "[ . 1 . 2]" 2
8 1 5 GLY N 1 33 CYS O 2.400 . 3.300 2.783 2.719 2.894 . 0 0 "[ . 1 . 2]" 2
9 1 3 LEU O 1 6 GLN H 1.900 . 2.300 2.234 2.106 2.328 0.028 16 0 "[ . 1 . 2]" 2
10 1 3 LEU O 1 6 GLN N 2.400 . 3.300 3.131 3.016 3.224 . 0 0 "[ . 1 . 2]" 2
11 1 8 CYS H 1 31 GLY O 1.900 . 2.300 1.872 1.785 2.045 0.015 9 0 "[ . 1 . 2]" 2
12 1 8 CYS N 1 31 GLY O 2.400 . 3.300 2.822 2.737 2.989 . 0 0 "[ . 1 . 2]" 2
13 1 9 ASP H 1 14 PRO O 1.900 . 2.300 1.825 1.777 1.877 0.023 1 0 "[ . 1 . 2]" 2
14 1 9 ASP N 1 14 PRO O 2.400 . 3.300 2.788 2.741 2.841 . 0 0 "[ . 1 . 2]" 2
15 1 9 ASP O 1 13 GLY H 1.900 . 2.300 2.248 2.064 2.331 0.031 18 0 "[ . 1 . 2]" 2
16 1 9 ASP O 1 13 GLY N 2.400 . 3.300 2.945 2.820 3.032 . 0 0 "[ . 1 . 2]" 2
17 1 2 VAL O 1 17 CYS H 1.900 . 2.300 1.869 1.818 1.986 . 0 0 "[ . 1 . 2]" 2
18 1 2 VAL O 1 17 CYS N 2.400 . 3.300 2.803 2.747 2.922 . 0 0 "[ . 1 . 2]" 2
19 1 22 ASN H 1 34 ALA O 1.900 . 2.300 1.944 1.764 2.314 0.036 11 0 "[ . 1 . 2]" 2
20 1 22 ASN N 1 34 ALA O 2.400 . 3.300 2.888 2.700 3.293 . 0 0 "[ . 1 . 2]" 2
21 1 24 VAL H 1 32 VAL O 1.900 . 2.300 1.866 1.761 2.000 0.039 13 0 "[ . 1 . 2]" 2
22 1 24 VAL N 1 32 VAL O 2.400 . 3.300 2.792 2.712 2.921 . 0 0 "[ . 1 . 2]" 2
23 1 26 LEU H 1 30 GLY O 1.900 . 2.300 1.967 1.778 2.301 0.022 17 0 "[ . 1 . 2]" 2
24 1 26 LEU N 1 30 GLY O 2.400 . 3.300 2.875 2.741 3.074 . 0 0 "[ . 1 . 2]" 2
25 1 24 VAL O 1 32 VAL H 1.900 . 2.300 1.897 1.786 1.991 0.014 5 0 "[ . 1 . 2]" 2
26 1 24 VAL O 1 32 VAL N 2.400 . 3.300 2.854 2.742 2.939 . 0 0 "[ . 1 . 2]" 2
27 1 6 GLN O 1 33 CYS H 1.900 . 2.300 2.106 1.911 2.318 0.018 7 0 "[ . 1 . 2]" 2
28 1 6 GLN O 1 33 CYS N 2.400 . 3.300 3.046 2.872 3.234 . 0 0 "[ . 1 . 2]" 2
29 1 22 ASN O 1 34 ALA H 1.900 . 2.300 2.003 1.853 2.301 0.001 17 0 "[ . 1 . 2]" 2
30 1 22 ASN O 1 34 ALA N 2.400 . 3.300 2.949 2.825 3.185 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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