NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
576029 |
2m7t   |
19205 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m7t
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 459
_Distance_constraint_stats_list.Viol_count 778
_Distance_constraint_stats_list.Viol_total 1471.168
_Distance_constraint_stats_list.Viol_max 0.329
_Distance_constraint_stats_list.Viol_rms 0.0332
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0080
_Distance_constraint_stats_list.Viol_average_violations_only 0.0945
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 CYS 4.873 0.261 19 0 "[ . 1 . 2]"
1 3 PRO 2.266 0.138 4 0 "[ . 1 . 2]"
1 4 GLN 7.238 0.329 17 0 "[ . 1 . 2]"
1 5 GLY 1.101 0.175 5 0 "[ . 1 . 2]"
1 6 ARG 4.046 0.227 11 0 "[ . 1 . 2]"
1 7 GLY 2.118 0.227 11 0 "[ . 1 . 2]"
1 8 ASP 0.483 0.129 7 0 "[ . 1 . 2]"
1 9 TRP 0.648 0.126 11 0 "[ . 1 . 2]"
1 10 ALA 0.245 0.061 18 0 "[ . 1 . 2]"
1 11 PRO 5.307 0.250 17 0 "[ . 1 . 2]"
1 12 THR 9.816 0.329 17 0 "[ . 1 . 2]"
1 13 SER 2.308 0.158 12 0 "[ . 1 . 2]"
1 14 CYS 11.059 0.303 6 0 "[ . 1 . 2]"
1 15 SER 1.317 0.100 14 0 "[ . 1 . 2]"
1 16 GLN 5.721 0.225 17 0 "[ . 1 . 2]"
1 17 ASP 4.615 0.247 9 0 "[ . 1 . 2]"
1 18 SER 2.737 0.247 9 0 "[ . 1 . 2]"
1 19 ASP 1.821 0.172 18 0 "[ . 1 . 2]"
1 20 CYS 2.517 0.183 15 0 "[ . 1 . 2]"
1 21 LEU 8.190 0.225 15 0 "[ . 1 . 2]"
1 22 ALA 9.370 0.261 19 0 "[ . 1 . 2]"
1 23 GLY 0.167 0.140 18 0 "[ . 1 . 2]"
1 24 CYS 4.519 0.237 14 0 "[ . 1 . 2]"
1 25 VAL 0.763 0.160 4 0 "[ . 1 . 2]"
1 26 CYS 1.256 0.112 20 0 "[ . 1 . 2]"
1 27 GLY 5.372 0.188 9 0 "[ . 1 . 2]"
1 28 PRO 4.107 0.188 9 0 "[ . 1 . 2]"
1 29 ASN 0.021 0.021 20 0 "[ . 1 . 2]"
1 30 GLY 4.761 0.284 18 0 "[ . 1 . 2]"
1 31 PHE 20.815 0.290 8 0 "[ . 1 . 2]"
1 32 CYS 8.992 0.303 6 0 "[ . 1 . 2]"
1 33 GLY 7.151 0.261 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 29 ASN H 1 30 GLY H . . 3.180 2.404 2.347 2.481 . 0 0 "[ . 1 . 2]" 1
2 1 30 GLY H 1 31 PHE HB2 . . 4.410 4.400 4.239 4.478 0.068 6 0 "[ . 1 . 2]" 1
3 1 28 PRO HG2 1 30 GLY H . . 5.400 4.983 4.902 5.057 . 0 0 "[ . 1 . 2]" 1
4 1 30 GLY H 1 31 PHE HB3 . . 5.500 5.722 5.582 5.784 0.284 18 0 "[ . 1 . 2]" 1
5 1 4 GLN HA 1 5 GLY H . . 3.170 3.181 2.998 3.345 0.175 5 0 "[ . 1 . 2]" 1
6 1 5 GLY H 1 9 TRP QB . . 4.410 3.309 2.905 3.692 . 0 0 "[ . 1 . 2]" 1
7 1 4 GLN HG2 1 5 GLY H . . 5.020 4.790 4.670 4.881 . 0 0 "[ . 1 . 2]" 1
8 1 4 GLN HB2 1 5 GLY H . . 4.800 3.701 3.361 4.040 . 0 0 "[ . 1 . 2]" 1
9 1 4 GLN HB3 1 5 GLY H . . 5.270 4.355 4.127 4.515 . 0 0 "[ . 1 . 2]" 1
10 1 5 GLY H 1 6 ARG QG . . 4.920 2.718 2.462 3.058 . 0 0 "[ . 1 . 2]" 1
11 1 6 ARG HB2 1 7 GLY H . . 3.970 3.248 2.715 3.680 . 0 0 "[ . 1 . 2]" 1
12 1 6 ARG HB3 1 7 GLY H . . 3.970 2.264 1.981 2.528 . 0 0 "[ . 1 . 2]" 1
13 1 6 ARG QG 1 7 GLY H . . 4.160 4.152 3.835 4.387 0.227 11 0 "[ . 1 . 2]" 1
14 1 6 ARG H 1 7 GLY H . . 4.400 4.441 4.343 4.491 0.091 12 0 "[ . 1 . 2]" 1
15 1 22 ALA MB 1 23 GLY H . . 3.450 3.209 3.023 3.307 . 0 0 "[ . 1 . 2]" 1
16 1 22 ALA H 1 23 GLY H . . 4.770 4.617 4.570 4.670 . 0 0 "[ . 1 . 2]" 1
17 1 23 GLY H 1 24 CYS H . . 3.270 2.456 2.280 2.599 . 0 0 "[ . 1 . 2]" 1
18 1 29 ASN HD22 1 31 PHE HB3 . . 4.580 3.493 3.295 4.601 0.021 20 0 "[ . 1 . 2]" 1
19 1 16 GLN HA 1 18 SER H . . 4.820 4.152 4.069 4.287 . 0 0 "[ . 1 . 2]" 1
20 1 18 SER H 1 18 SER HB3 . . 3.760 2.740 2.500 3.283 . 0 0 "[ . 1 . 2]" 1
21 1 17 ASP HB2 1 18 SER H . . 3.570 2.914 2.794 3.046 . 0 0 "[ . 1 . 2]" 1
22 1 16 GLN QG 1 18 SER H . . 3.210 2.135 1.958 2.475 . 0 0 "[ . 1 . 2]" 1
23 1 16 GLN HB2 1 18 SER H . . 3.770 2.803 2.645 3.063 . 0 0 "[ . 1 . 2]" 1
24 1 18 SER H 1 19 ASP QB . . 4.840 4.858 4.732 4.965 0.125 3 0 "[ . 1 . 2]" 1
25 1 14 CYS HA 1 15 SER H . . 3.340 2.378 2.325 2.437 . 0 0 "[ . 1 . 2]" 1
26 1 15 SER H 1 16 GLN HA . . 4.670 4.575 4.537 4.652 . 0 0 "[ . 1 . 2]" 1
27 1 14 CYS HB2 1 15 SER H . . 3.530 2.354 2.187 2.465 . 0 0 "[ . 1 . 2]" 1
28 1 15 SER H 1 19 ASP QB . . 3.400 3.290 3.169 3.408 0.008 11 0 "[ . 1 . 2]" 1
29 1 15 SER H 1 16 GLN QG . . 4.110 3.444 3.242 3.773 . 0 0 "[ . 1 . 2]" 1
30 1 29 ASN H 1 29 ASN HD21 . . 4.740 4.316 4.169 4.677 . 0 0 "[ . 1 . 2]" 1
31 1 29 ASN H 1 31 PHE H . . 4.230 3.590 3.512 3.702 . 0 0 "[ . 1 . 2]" 1
32 1 28 PRO HG2 1 29 ASN H . . 3.470 2.800 2.669 2.938 . 0 0 "[ . 1 . 2]" 1
33 1 29 ASN H 1 29 ASN HB3 . . 3.640 2.700 2.531 2.763 . 0 0 "[ . 1 . 2]" 1
34 1 29 ASN H 1 29 ASN HB2 . . 3.640 3.532 2.490 3.603 . 0 0 "[ . 1 . 2]" 1
35 1 28 PRO HD2 1 29 ASN H . . 4.460 2.576 2.518 2.685 . 0 0 "[ . 1 . 2]" 1
36 1 27 GLY HA3 1 29 ASN H . . 4.090 3.227 3.130 3.285 . 0 0 "[ . 1 . 2]" 1
37 1 25 VAL H 1 32 CYS HA . . 4.990 4.439 4.189 4.589 . 0 0 "[ . 1 . 2]" 1
38 1 24 CYS HA 1 25 VAL H . . 3.010 2.353 2.264 2.421 . 0 0 "[ . 1 . 2]" 1
39 1 25 VAL H 1 33 GLY HA2 . . 5.030 4.526 4.117 4.752 . 0 0 "[ . 1 . 2]" 1
40 1 25 VAL H 1 33 GLY HA3 . . 5.030 4.563 4.371 4.715 . 0 0 "[ . 1 . 2]" 1
41 1 24 CYS HB2 1 25 VAL H . . 3.970 3.481 3.320 3.926 . 0 0 "[ . 1 . 2]" 1
42 1 24 CYS HB3 1 25 VAL H . . 3.450 2.700 2.571 2.888 . 0 0 "[ . 1 . 2]" 1
43 1 25 VAL H 1 25 VAL HB . . 4.040 3.859 3.812 3.906 . 0 0 "[ . 1 . 2]" 1
44 1 14 CYS H 1 31 PHE HA . . 3.590 2.727 2.538 2.896 . 0 0 "[ . 1 . 2]" 1
45 1 13 SER HA 1 14 CYS H . . 2.760 2.176 2.124 2.218 . 0 0 "[ . 1 . 2]" 1
46 1 14 CYS H 1 14 CYS HB3 . . 3.890 3.278 3.196 3.343 . 0 0 "[ . 1 . 2]" 1
47 1 20 CYS H 1 20 CYS HB3 . . 3.830 3.695 3.627 3.742 . 0 0 "[ . 1 . 2]" 1
48 1 19 ASP QB 1 20 CYS H . . 3.550 3.158 2.866 3.309 . 0 0 "[ . 1 . 2]" 1
49 1 4 GLN H 1 4 GLN HB2 . . 3.050 2.412 2.310 2.480 . 0 0 "[ . 1 . 2]" 1
50 1 4 GLN H 1 4 GLN HG2 . . 3.600 3.255 3.121 3.372 . 0 0 "[ . 1 . 2]" 1
51 1 3 PRO HD3 1 4 GLN H . . 5.250 4.935 4.702 5.073 . 0 0 "[ . 1 . 2]" 1
52 1 15 SER H 1 16 GLN H . . 2.700 1.730 1.693 1.797 . 0 0 "[ . 1 . 2]" 1
53 1 16 GLN H 1 19 ASP H . . 3.930 3.737 3.628 3.868 . 0 0 "[ . 1 . 2]" 1
54 1 14 CYS HA 1 16 GLN H . . 4.370 3.814 3.731 3.935 . 0 0 "[ . 1 . 2]" 1
55 1 14 CYS HB2 1 16 GLN H . . 3.400 2.443 2.377 2.512 . 0 0 "[ . 1 . 2]" 1
56 1 16 GLN H 1 19 ASP QB . . 3.300 3.224 3.078 3.363 0.063 11 0 "[ . 1 . 2]" 1
57 1 16 GLN H 1 26 CYS HB3 . . 4.500 4.313 4.129 4.442 . 0 0 "[ . 1 . 2]" 1
58 1 16 GLN H 1 26 CYS HB2 . . 4.410 3.538 3.415 3.711 . 0 0 "[ . 1 . 2]" 1
59 1 16 GLN H 1 16 GLN QG . . 3.200 2.490 2.387 2.597 . 0 0 "[ . 1 . 2]" 1
60 1 16 GLN H 1 16 GLN HB2 . . 4.050 3.971 3.916 4.009 . 0 0 "[ . 1 . 2]" 1
61 1 25 VAL MG2 1 33 GLY H . . 3.980 3.565 3.424 3.735 . 0 0 "[ . 1 . 2]" 1
62 1 32 CYS QB 1 33 GLY H . . 3.450 2.779 2.680 2.921 . 0 0 "[ . 1 . 2]" 1
63 1 24 CYS HB3 1 33 GLY H . . 3.710 2.989 2.686 3.286 . 0 0 "[ . 1 . 2]" 1
64 1 25 VAL HA 1 33 GLY H . . 4.820 4.667 4.566 4.731 . 0 0 "[ . 1 . 2]" 1
65 1 26 CYS HA 1 33 GLY H . . 3.850 3.729 3.559 3.827 . 0 0 "[ . 1 . 2]" 1
66 1 32 CYS HA 1 33 GLY H . . 2.890 2.240 2.181 2.303 . 0 0 "[ . 1 . 2]" 1
67 1 27 GLY H 1 33 GLY H . . 4.260 3.995 3.809 4.269 0.009 19 0 "[ . 1 . 2]" 1
68 1 22 ALA HA 1 24 CYS H . . 3.970 3.391 3.159 3.543 . 0 0 "[ . 1 . 2]" 1
69 1 24 CYS H 1 24 CYS HB2 . . 3.130 2.618 2.212 2.774 . 0 0 "[ . 1 . 2]" 1
70 1 24 CYS H 1 24 CYS HB3 . . 3.900 3.674 3.516 3.778 . 0 0 "[ . 1 . 2]" 1
71 1 20 CYS HB2 1 24 CYS H . . 5.100 4.388 4.273 4.698 . 0 0 "[ . 1 . 2]" 1
72 1 22 ALA MB 1 24 CYS H . . 4.540 4.346 4.227 4.426 . 0 0 "[ . 1 . 2]" 1
73 1 21 LEU HB2 1 24 CYS H . . 4.910 4.255 3.842 4.555 . 0 0 "[ . 1 . 2]" 1
74 1 24 CYS H 1 25 VAL H . . 4.800 4.524 4.452 4.575 . 0 0 "[ . 1 . 2]" 1
75 1 6 ARG H 1 9 TRP QB . . 4.190 2.232 1.859 2.529 . 0 0 "[ . 1 . 2]" 1
76 1 6 ARG H 1 6 ARG HB2 . . 3.770 2.745 2.484 2.913 . 0 0 "[ . 1 . 2]" 1
77 1 6 ARG H 1 6 ARG HB3 . . 3.770 3.830 3.660 3.897 0.127 13 0 "[ . 1 . 2]" 1
78 1 6 ARG H 1 6 ARG QG . . 3.480 2.858 2.635 3.239 . 0 0 "[ . 1 . 2]" 1
79 1 12 THR H 1 31 PHE HB2 . . 5.500 5.633 5.584 5.688 0.188 15 0 "[ . 1 . 2]" 1
80 1 12 THR H 1 32 CYS QB . . 4.110 2.428 2.213 2.628 . 0 0 "[ . 1 . 2]" 1
81 1 11 PRO HB3 1 12 THR H . . 3.880 3.446 3.353 3.579 . 0 0 "[ . 1 . 2]" 1
82 1 11 PRO HB2 1 12 THR H . . 3.900 2.588 2.471 2.762 . 0 0 "[ . 1 . 2]" 1
83 1 12 THR H 1 12 THR MG . . 4.060 3.849 3.814 3.899 . 0 0 "[ . 1 . 2]" 1
84 1 19 ASP H 1 19 ASP QB . . 2.820 2.468 2.375 2.522 . 0 0 "[ . 1 . 2]" 1
85 1 17 ASP HB3 1 19 ASP H . . 5.500 5.157 5.040 5.248 . 0 0 "[ . 1 . 2]" 1
86 1 19 ASP H 1 20 CYS HB2 . . 5.500 4.736 4.487 4.884 . 0 0 "[ . 1 . 2]" 1
87 1 16 GLN QG 1 19 ASP H . . 3.490 2.284 2.165 2.447 . 0 0 "[ . 1 . 2]" 1
88 1 16 GLN HB2 1 19 ASP H . . 4.270 4.325 4.251 4.442 0.172 18 0 "[ . 1 . 2]" 1
89 1 19 ASP H 1 26 CYS HB2 . . 5.090 4.591 4.371 4.764 . 0 0 "[ . 1 . 2]" 1
90 1 19 ASP H 1 20 CYS HA . . 5.460 5.032 4.859 5.150 . 0 0 "[ . 1 . 2]" 1
91 1 18 SER H 1 19 ASP H . . 3.430 2.707 2.599 2.772 . 0 0 "[ . 1 . 2]" 1
92 1 7 GLY QA 1 8 ASP H . . 2.920 2.665 2.491 2.764 . 0 0 "[ . 1 . 2]" 1
93 1 8 ASP H 1 9 TRP QB . . 4.590 4.357 4.087 4.542 . 0 0 "[ . 1 . 2]" 1
94 1 8 ASP H 1 8 ASP QB . . 3.170 2.350 2.101 2.479 . 0 0 "[ . 1 . 2]" 1
95 1 6 ARG QG 1 8 ASP H . . 5.500 5.279 4.970 5.629 0.129 7 0 "[ . 1 . 2]" 1
96 1 8 ASP H 1 9 TRP H . . 3.320 2.614 2.403 2.853 . 0 0 "[ . 1 . 2]" 1
97 1 20 CYS HA 1 21 LEU H . . 3.280 2.564 2.476 2.680 . 0 0 "[ . 1 . 2]" 1
98 1 20 CYS H 1 21 LEU H . . 4.580 4.589 4.545 4.616 0.036 13 0 "[ . 1 . 2]" 1
99 1 21 LEU H 1 22 ALA H . . 4.620 4.610 4.570 4.648 0.028 13 0 "[ . 1 . 2]" 1
100 1 21 LEU H 1 21 LEU HG . . 3.170 2.425 2.230 2.661 . 0 0 "[ . 1 . 2]" 1
101 1 21 LEU H 1 21 LEU HB2 . . 3.100 2.301 2.222 2.435 . 0 0 "[ . 1 . 2]" 1
102 1 21 LEU H 1 21 LEU MD1 . . 4.260 3.493 3.412 3.589 . 0 0 "[ . 1 . 2]" 1
103 1 31 PHE HB3 1 32 CYS H . . 3.650 2.813 2.635 2.938 . 0 0 "[ . 1 . 2]" 1
104 1 32 CYS H 1 32 CYS QB . . 2.860 2.367 2.313 2.416 . 0 0 "[ . 1 . 2]" 1
105 1 31 PHE HB2 1 32 CYS H . . 4.100 3.984 3.846 4.070 . 0 0 "[ . 1 . 2]" 1
106 1 11 PRO QG 1 32 CYS H . . 4.790 4.874 4.747 5.040 0.250 17 0 "[ . 1 . 2]" 1
107 1 12 THR MG 1 32 CYS H . . 4.590 4.457 4.325 4.580 . 0 0 "[ . 1 . 2]" 1
108 1 12 THR HB 1 32 CYS H . . 3.930 3.559 3.369 3.752 . 0 0 "[ . 1 . 2]" 1
109 1 13 SER HA 1 32 CYS H . . 3.990 3.712 3.616 3.911 . 0 0 "[ . 1 . 2]" 1
110 1 26 CYS HA 1 32 CYS H . . 4.720 4.338 4.258 4.462 . 0 0 "[ . 1 . 2]" 1
111 1 31 PHE HA 1 32 CYS H . . 2.800 2.234 2.177 2.279 . 0 0 "[ . 1 . 2]" 1
112 1 31 PHE QD 1 32 CYS H . . 4.470 3.225 3.118 3.401 . 0 0 "[ . 1 . 2]" 1
113 1 31 PHE H 1 32 CYS H . . 4.520 4.453 4.391 4.483 . 0 0 "[ . 1 . 2]" 1
114 1 14 CYS H 1 32 CYS H . . 4.440 4.045 3.947 4.147 . 0 0 "[ . 1 . 2]" 1
115 1 12 THR HA 1 13 SER H . . 2.580 2.281 2.239 2.332 . 0 0 "[ . 1 . 2]" 1
116 1 12 THR MG 1 13 SER H . . 3.420 2.789 2.699 2.887 . 0 0 "[ . 1 . 2]" 1
117 1 25 VAL HA 1 26 CYS H . . 2.970 2.483 2.405 2.537 . 0 0 "[ . 1 . 2]" 1
118 1 17 ASP HA 1 26 CYS H . . 3.410 2.601 2.437 2.739 . 0 0 "[ . 1 . 2]" 1
119 1 26 CYS H 1 26 CYS HB3 . . 3.270 2.634 2.571 2.687 . 0 0 "[ . 1 . 2]" 1
120 1 26 CYS H 1 26 CYS HB2 . . 3.410 2.666 2.602 2.745 . 0 0 "[ . 1 . 2]" 1
121 1 25 VAL HB 1 26 CYS H . . 3.110 2.401 2.302 2.530 . 0 0 "[ . 1 . 2]" 1
122 1 25 VAL MG1 1 26 CYS H . . 3.960 3.580 3.512 3.637 . 0 0 "[ . 1 . 2]" 1
123 1 25 VAL MG2 1 26 CYS H . . 4.230 3.602 3.504 3.682 . 0 0 "[ . 1 . 2]" 1
124 1 26 CYS H 1 27 GLY H . . 4.690 4.387 4.300 4.474 . 0 0 "[ . 1 . 2]" 1
125 1 17 ASP H 1 18 SER H . . 3.590 2.732 2.655 2.813 . 0 0 "[ . 1 . 2]" 1
126 1 16 GLN HA 1 17 ASP H . . 3.030 2.330 2.288 2.369 . 0 0 "[ . 1 . 2]" 1
127 1 17 ASP H 1 17 ASP HB2 . . 3.210 2.555 2.474 2.660 . 0 0 "[ . 1 . 2]" 1
128 1 17 ASP H 1 26 CYS HB2 . . 4.470 3.713 3.530 3.943 . 0 0 "[ . 1 . 2]" 1
129 1 16 GLN HB3 1 17 ASP H . . 3.900 3.895 3.774 3.971 0.071 2 0 "[ . 1 . 2]" 1
130 1 16 GLN QG 1 17 ASP H . . 4.080 3.504 3.396 3.625 . 0 0 "[ . 1 . 2]" 1
131 1 16 GLN HB2 1 17 ASP H . . 3.290 2.565 2.451 2.658 . 0 0 "[ . 1 . 2]" 1
132 1 9 TRP HA 1 10 ALA H . . 2.730 2.185 2.137 2.240 . 0 0 "[ . 1 . 2]" 1
133 1 10 ALA H 1 10 ALA MB . . 2.950 2.236 2.208 2.272 . 0 0 "[ . 1 . 2]" 1
134 1 9 TRP HE3 1 10 ALA H . . 5.500 5.437 5.343 5.560 0.060 14 0 "[ . 1 . 2]" 1
135 1 9 TRP H 1 10 ALA H . . 4.090 3.606 3.384 3.794 . 0 0 "[ . 1 . 2]" 1
136 1 30 GLY H 1 31 PHE H . . 2.960 2.184 2.094 2.258 . 0 0 "[ . 1 . 2]" 1
137 1 31 PHE H 1 31 PHE HB2 . . 3.600 2.537 2.474 2.600 . 0 0 "[ . 1 . 2]" 1
138 1 14 CYS H 1 31 PHE H . . 4.880 4.591 4.498 4.744 . 0 0 "[ . 1 . 2]" 1
139 1 27 GLY H 1 31 PHE H . . 4.300 3.293 3.149 3.521 . 0 0 "[ . 1 . 2]" 1
140 1 27 GLY H 1 32 CYS HA . . 3.740 3.204 3.053 3.353 . 0 0 "[ . 1 . 2]" 1
141 1 26 CYS HA 1 27 GLY H . . 3.120 2.189 2.147 2.230 . 0 0 "[ . 1 . 2]" 1
142 1 26 CYS HB3 1 27 GLY H . . 4.240 4.302 4.230 4.352 0.112 20 0 "[ . 1 . 2]" 1
143 1 26 CYS HB2 1 27 GLY H . . 4.830 4.467 4.405 4.545 . 0 0 "[ . 1 . 2]" 1
144 1 25 VAL MG2 1 27 GLY H . . 4.510 3.939 3.666 4.144 . 0 0 "[ . 1 . 2]" 1
145 1 19 ASP H 1 20 CYS H . . 3.070 2.507 2.359 2.679 . 0 0 "[ . 1 . 2]" 1
146 1 21 LEU HA 1 22 ALA H . . 2.680 2.456 2.392 2.503 . 0 0 "[ . 1 . 2]" 1
147 1 21 LEU MD2 1 22 ALA H . . 3.450 3.364 3.228 3.538 0.088 11 0 "[ . 1 . 2]" 1
148 1 22 ALA H 1 22 ALA MB . . 2.820 2.204 2.160 2.248 . 0 0 "[ . 1 . 2]" 1
149 1 21 LEU HB3 1 22 ALA H . . 3.180 2.348 2.277 2.457 . 0 0 "[ . 1 . 2]" 1
150 1 21 LEU HG 1 22 ALA H . . 4.610 4.772 4.711 4.835 0.225 15 0 "[ . 1 . 2]" 1
151 1 8 ASP HA 1 9 TRP H . . 3.350 3.161 2.909 3.313 . 0 0 "[ . 1 . 2]" 1
152 1 7 GLY QA 1 9 TRP H . . 4.120 3.741 3.634 3.884 . 0 0 "[ . 1 . 2]" 1
153 1 9 TRP H 1 9 TRP QB . . 2.880 2.591 2.409 2.695 . 0 0 "[ . 1 . 2]" 1
154 1 8 ASP QB 1 9 TRP H . . 3.860 3.652 3.420 3.854 . 0 0 "[ . 1 . 2]" 1
155 1 3 PRO HA 1 5 GLY H . . 4.880 2.844 2.647 3.010 . 0 0 "[ . 1 . 2]" 1
156 1 8 ASP QB 1 10 ALA H . . 5.450 5.159 4.574 5.511 0.061 18 0 "[ . 1 . 2]" 1
157 1 13 SER H 1 31 PHE HZ . . 5.370 5.407 4.934 5.528 0.158 12 0 "[ . 1 . 2]" 1
158 1 13 SER H 1 31 PHE QD . . 5.080 3.267 3.193 3.373 . 0 0 "[ . 1 . 2]" 1
159 1 13 SER H 1 14 CYS H . . 4.560 4.565 4.528 4.617 0.057 2 0 "[ . 1 . 2]" 1
160 1 14 CYS H 1 15 SER H . . 4.790 4.431 4.397 4.452 . 0 0 "[ . 1 . 2]" 1
161 1 15 SER H 1 16 GLN HB2 . . 5.500 5.562 5.507 5.600 0.100 14 0 "[ . 1 . 2]" 1
162 1 15 SER H 1 26 CYS HB2 . . 4.940 4.599 4.446 4.715 . 0 0 "[ . 1 . 2]" 1
163 1 16 GLN H 1 17 ASP H . . 4.640 4.387 4.349 4.435 . 0 0 "[ . 1 . 2]" 1
164 1 16 GLN H 1 17 ASP HA . . 5.070 4.917 4.797 5.021 . 0 0 "[ . 1 . 2]" 1
165 1 17 ASP H 1 19 ASP H . . 4.890 4.300 4.217 4.366 . 0 0 "[ . 1 . 2]" 1
166 1 15 SER H 1 19 ASP H . . 4.990 4.761 4.616 4.896 . 0 0 "[ . 1 . 2]" 1
167 1 22 ALA H 1 24 CYS H . . 4.450 4.564 4.440 4.687 0.237 14 0 "[ . 1 . 2]" 1
168 1 24 CYS H 1 25 VAL MG1 . . 5.130 4.629 4.380 4.870 . 0 0 "[ . 1 . 2]" 1
169 1 26 CYS H 1 32 CYS HA . . 5.010 4.731 4.593 4.812 . 0 0 "[ . 1 . 2]" 1
170 1 27 GLY HA3 1 30 GLY H . . 4.850 3.967 3.864 4.110 . 0 0 "[ . 1 . 2]" 1
171 1 27 GLY HA3 1 31 PHE H . . 4.730 3.884 3.725 4.126 . 0 0 "[ . 1 . 2]" 1
172 1 27 GLY HA2 1 31 PHE H . . 5.400 5.108 4.960 5.264 . 0 0 "[ . 1 . 2]" 1
173 1 11 PRO HB3 1 32 CYS H . . 5.070 4.604 4.453 4.811 . 0 0 "[ . 1 . 2]" 1
174 1 32 CYS H 1 33 GLY H . . 4.750 4.682 4.635 4.717 . 0 0 "[ . 1 . 2]" 1
175 1 21 LEU H 1 33 GLY H . . 5.500 5.646 5.591 5.706 0.206 4 0 "[ . 1 . 2]" 1
176 1 4 GLN HG3 1 33 GLY H . . 5.500 4.605 4.333 4.907 . 0 0 "[ . 1 . 2]" 1
177 1 25 VAL HB 1 33 GLY H . . 5.500 5.423 5.361 5.487 . 0 0 "[ . 1 . 2]" 1
178 1 31 PHE HB3 1 33 GLY H . . 5.500 5.709 5.633 5.761 0.261 20 0 "[ . 1 . 2]" 1
179 1 2 CYS HB2 1 4 GLN H . . 4.970 4.101 3.400 4.469 . 0 0 "[ . 1 . 2]" 1
180 1 2 CYS HB3 1 4 GLN H . . 5.500 5.326 4.871 5.544 0.044 12 0 "[ . 1 . 2]" 1
181 1 4 GLN H 1 21 LEU MD1 . . 5.280 4.337 4.023 4.573 . 0 0 "[ . 1 . 2]" 1
182 1 2 CYS HA 1 4 GLN H . . 4.940 4.666 4.367 4.834 . 0 0 "[ . 1 . 2]" 1
183 1 8 ASP H 1 9 TRP HH2 . . 5.500 5.406 5.047 5.570 0.070 17 0 "[ . 1 . 2]" 1
184 1 8 ASP H 1 9 TRP HE3 . . 4.760 2.255 2.061 2.446 . 0 0 "[ . 1 . 2]" 1
185 1 6 ARG HB2 1 9 TRP H . . 5.500 2.950 2.441 3.437 . 0 0 "[ . 1 . 2]" 1
186 1 9 TRP H 1 10 ALA MB . . 5.350 4.775 4.495 4.989 . 0 0 "[ . 1 . 2]" 1
187 1 6 ARG HB3 1 9 TRP H . . 5.500 4.124 3.770 4.496 . 0 0 "[ . 1 . 2]" 1
188 1 12 THR H 1 31 PHE QE . . 5.300 5.273 5.020 5.447 0.147 4 0 "[ . 1 . 2]" 1
189 1 12 THR H 1 31 PHE HA . . 5.110 4.696 4.508 4.968 . 0 0 "[ . 1 . 2]" 1
190 1 12 THR H 1 31 PHE HB3 . . 4.960 3.998 3.948 4.046 . 0 0 "[ . 1 . 2]" 1
191 1 14 CYS H 1 31 PHE HB3 . . 5.500 5.321 5.128 5.532 0.032 20 0 "[ . 1 . 2]" 1
192 1 12 THR MG 1 14 CYS H . . 5.450 4.902 4.738 5.099 . 0 0 "[ . 1 . 2]" 1
193 1 14 CYS H 1 32 CYS HA . . 5.500 5.752 5.684 5.803 0.303 6 0 "[ . 1 . 2]" 1
194 1 17 ASP H 1 25 VAL MG1 . . 5.500 5.507 5.404 5.660 0.160 4 0 "[ . 1 . 2]" 1
195 1 20 CYS H 1 24 CYS HB2 . . 5.500 5.363 5.182 5.683 0.183 15 0 "[ . 1 . 2]" 1
196 1 22 ALA H 1 24 CYS HB2 . . 5.370 5.367 4.831 5.555 0.185 4 0 "[ . 1 . 2]" 1
197 1 2 CYS HB3 1 22 ALA H . . 5.500 5.586 5.228 5.761 0.261 19 0 "[ . 1 . 2]" 1
198 1 23 GLY H 1 24 CYS HA . . 5.270 5.070 4.873 5.194 . 0 0 "[ . 1 . 2]" 1
199 1 4 GLN HB2 1 33 GLY H . . 5.500 4.695 4.298 4.924 . 0 0 "[ . 1 . 2]" 1
200 1 4 GLN HB3 1 33 GLY H . . 5.500 4.690 4.363 4.933 . 0 0 "[ . 1 . 2]" 1
201 1 12 THR H 1 32 CYS H . . 4.590 3.130 2.878 3.319 . 0 0 "[ . 1 . 2]" 1
202 1 11 PRO HA 1 32 CYS H . . 4.950 4.994 4.806 5.124 0.174 8 0 "[ . 1 . 2]" 1
203 1 11 PRO HB2 1 31 PHE H . . 5.500 5.577 5.521 5.621 0.121 8 0 "[ . 1 . 2]" 1
204 1 30 GLY H 1 31 PHE HA . . 5.230 5.002 4.900 5.093 . 0 0 "[ . 1 . 2]" 1
205 1 4 GLN HE21 1 12 THR HB . . 4.910 4.406 3.981 4.659 . 0 0 "[ . 1 . 2]" 1
206 1 4 GLN HE22 1 21 LEU MD1 . . 4.820 3.563 3.172 3.983 . 0 0 "[ . 1 . 2]" 1
207 1 4 GLN HE21 1 21 LEU MD1 . . 4.820 2.310 1.983 2.763 . 0 0 "[ . 1 . 2]" 1
208 1 4 GLN HE22 1 12 THR MG . . 4.720 3.632 3.504 3.838 . 0 0 "[ . 1 . 2]" 1
209 1 4 GLN HE21 1 12 THR MG . . 4.720 4.913 4.823 5.049 0.329 17 0 "[ . 1 . 2]" 1
210 1 4 GLN HB3 1 4 GLN HE21 . . 4.810 4.456 4.233 4.526 . 0 0 "[ . 1 . 2]" 1
211 1 4 GLN HE21 1 21 LEU HG . . 4.900 2.117 1.848 2.431 . 0 0 "[ . 1 . 2]" 1
212 1 4 GLN HB3 1 4 GLN HE22 . . 4.810 4.598 4.443 4.656 . 0 0 "[ . 1 . 2]" 1
213 1 4 GLN HE21 1 32 CYS QB . . 5.470 3.826 3.302 4.155 . 0 0 "[ . 1 . 2]" 1
214 1 25 VAL HA 1 25 VAL MG2 . . 3.660 3.342 3.322 3.362 . 0 0 "[ . 1 . 2]" 1
215 1 25 VAL H 1 25 VAL MG2 . . 3.090 2.172 2.112 2.262 . 0 0 "[ . 1 . 2]" 1
216 1 25 VAL H 1 25 VAL MG1 . . 3.630 3.092 3.000 3.277 . 0 0 "[ . 1 . 2]" 1
217 1 21 LEU HB3 1 21 LEU MD2 . . 3.450 2.368 2.292 2.444 . 0 0 "[ . 1 . 2]" 1
218 1 4 GLN HG2 1 21 LEU MD1 . . 4.170 2.161 1.982 2.340 . 0 0 "[ . 1 . 2]" 1
219 1 28 PRO HG3 1 29 ASN H . . 4.680 4.226 4.132 4.351 . 0 0 "[ . 1 . 2]" 1
220 1 4 GLN H 1 4 GLN HB3 . . 4.010 3.671 3.623 3.730 . 0 0 "[ . 1 . 2]" 1
221 1 4 GLN HB3 1 32 CYS QB . . 4.510 2.968 2.700 3.245 . 0 0 "[ . 1 . 2]" 1
222 1 9 TRP QB 1 9 TRP HE3 . . 3.660 2.817 2.691 2.906 . 0 0 "[ . 1 . 2]" 1
223 1 9 TRP QB 1 10 ALA H . . 4.000 3.736 3.674 3.791 . 0 0 "[ . 1 . 2]" 1
224 1 6 ARG HB3 1 9 TRP QB . . 5.120 3.696 3.637 3.743 . 0 0 "[ . 1 . 2]" 1
225 1 3 PRO HB3 1 4 GLN H . . 4.640 4.631 4.552 4.704 0.064 8 0 "[ . 1 . 2]" 1
226 1 3 PRO HB2 1 4 GLN H . . 4.640 4.388 4.341 4.436 . 0 0 "[ . 1 . 2]" 1
227 1 4 GLN HA 1 4 GLN HG3 . . 3.940 3.800 3.749 3.854 . 0 0 "[ . 1 . 2]" 1
228 1 4 GLN H 1 4 GLN HG3 . . 4.510 4.188 4.088 4.290 . 0 0 "[ . 1 . 2]" 1
229 1 29 ASN HB3 1 29 ASN HD22 . . 4.070 3.645 3.518 3.710 . 0 0 "[ . 1 . 2]" 1
230 1 29 ASN HB2 1 29 ASN HD22 . . 4.070 3.618 3.547 3.699 . 0 0 "[ . 1 . 2]" 1
231 1 17 ASP HA 1 26 CYS HB3 . . 4.520 3.782 3.479 4.036 . 0 0 "[ . 1 . 2]" 1
232 1 17 ASP HB2 1 25 VAL MG1 . . 4.810 4.380 4.147 4.488 . 0 0 "[ . 1 . 2]" 1
233 1 17 ASP HB3 1 25 VAL MG1 . . 4.700 3.320 3.036 3.527 . 0 0 "[ . 1 . 2]" 1
234 1 17 ASP H 1 17 ASP HB3 . . 3.690 3.641 3.592 3.669 . 0 0 "[ . 1 . 2]" 1
235 1 17 ASP HB3 1 18 SER H . . 4.000 3.877 3.706 3.963 . 0 0 "[ . 1 . 2]" 1
236 1 17 ASP HB2 1 25 VAL HA . . 4.830 4.348 4.236 4.549 . 0 0 "[ . 1 . 2]" 1
237 1 20 CYS HB2 1 24 CYS HB2 . . 3.540 2.930 2.727 3.346 . 0 0 "[ . 1 . 2]" 1
238 1 20 CYS HB3 1 21 LEU H . . 3.250 2.171 2.077 2.259 . 0 0 "[ . 1 . 2]" 1
239 1 20 CYS HB3 1 24 CYS HB2 . . 3.370 2.306 2.150 2.604 . 0 0 "[ . 1 . 2]" 1
240 1 20 CYS H 1 20 CYS HB2 . . 3.730 2.557 2.514 2.639 . 0 0 "[ . 1 . 2]" 1
241 1 20 CYS HB2 1 21 LEU H . . 3.570 3.274 3.154 3.370 . 0 0 "[ . 1 . 2]" 1
242 1 2 CYS HB3 1 24 CYS HB2 . . 5.400 5.087 4.478 5.313 . 0 0 "[ . 1 . 2]" 1
243 1 14 CYS HB3 1 32 CYS QB . . 4.640 4.357 4.230 4.495 . 0 0 "[ . 1 . 2]" 1
244 1 24 CYS HB3 1 32 CYS QB . . 4.880 3.454 2.856 3.786 . 0 0 "[ . 1 . 2]" 1
245 1 4 GLN HB2 1 32 CYS QB . . 4.580 3.779 3.405 4.045 . 0 0 "[ . 1 . 2]" 1
246 1 12 THR MG 1 32 CYS QB . . 4.320 4.227 4.023 4.374 0.054 18 0 "[ . 1 . 2]" 1
247 1 24 CYS HB2 1 32 CYS QB . . 4.940 3.773 3.500 3.980 . 0 0 "[ . 1 . 2]" 1
248 1 31 PHE H 1 31 PHE HB3 . . 3.730 3.615 3.568 3.658 . 0 0 "[ . 1 . 2]" 1
249 1 21 LEU H 1 21 LEU HB3 . . 3.660 3.551 3.504 3.593 . 0 0 "[ . 1 . 2]" 1
250 1 21 LEU HB3 1 21 LEU MD1 . . 3.490 2.474 2.407 2.527 . 0 0 "[ . 1 . 2]" 1
251 1 21 LEU HB2 1 21 LEU MD1 . . 3.220 2.267 2.214 2.331 . 0 0 "[ . 1 . 2]" 1
252 1 21 LEU HB2 1 22 ALA H . . 3.810 3.588 3.431 3.707 . 0 0 "[ . 1 . 2]" 1
253 1 27 GLY HA2 1 28 PRO HG3 . . 4.830 4.888 4.833 4.936 0.106 1 0 "[ . 1 . 2]" 1
254 1 25 VAL MG2 1 27 GLY HA2 . . 4.520 3.346 3.141 3.640 . 0 0 "[ . 1 . 2]" 1
255 1 27 GLY HA3 1 28 PRO HD3 . . 3.370 3.290 3.222 3.371 0.001 11 0 "[ . 1 . 2]" 1
256 1 27 GLY HA3 1 28 PRO HG2 . . 4.470 4.618 4.567 4.658 0.188 9 0 "[ . 1 . 2]" 1
257 1 21 LEU H 1 24 CYS HB3 . . 4.180 3.987 3.404 4.230 0.050 13 0 "[ . 1 . 2]" 1
258 1 21 LEU H 1 24 CYS HB2 . . 3.540 2.852 2.546 3.060 . 0 0 "[ . 1 . 2]" 1
259 1 14 CYS HB2 1 19 ASP H . . 4.720 4.086 3.959 4.253 . 0 0 "[ . 1 . 2]" 1
260 1 14 CYS HB2 1 15 SER HA . . 4.520 4.362 4.260 4.430 . 0 0 "[ . 1 . 2]" 1
261 1 14 CYS HB3 1 16 GLN H . . 4.120 4.176 4.108 4.232 0.112 13 0 "[ . 1 . 2]" 1
262 1 14 CYS HB2 1 26 CYS HB2 . . 4.250 3.014 2.883 3.135 . 0 0 "[ . 1 . 2]" 1
263 1 14 CYS HB3 1 15 SER H . . 3.780 3.649 3.539 3.737 . 0 0 "[ . 1 . 2]" 1
264 1 14 CYS HB3 1 26 CYS HB2 . . 4.860 4.202 4.068 4.358 . 0 0 "[ . 1 . 2]" 1
265 1 28 PRO HD3 1 29 ASN H . . 4.460 3.819 3.762 3.889 . 0 0 "[ . 1 . 2]" 1
266 1 28 PRO HD3 1 30 GLY H . . 5.500 5.321 5.254 5.422 . 0 0 "[ . 1 . 2]" 1
267 1 28 PRO HD2 1 30 GLY H . . 5.500 4.555 4.479 4.668 . 0 0 "[ . 1 . 2]" 1
268 1 27 GLY HA2 1 28 PRO HD2 . . 3.140 3.004 2.949 3.072 . 0 0 "[ . 1 . 2]" 1
269 1 27 GLY HA2 1 28 PRO HD3 . . 3.140 2.642 2.587 2.710 . 0 0 "[ . 1 . 2]" 1
270 1 27 GLY HA3 1 28 PRO HD2 . . 3.370 2.543 2.482 2.594 . 0 0 "[ . 1 . 2]" 1
271 1 10 ALA HA 1 11 PRO HD3 . . 3.030 2.405 2.324 2.484 . 0 0 "[ . 1 . 2]" 1
272 1 10 ALA HA 1 11 PRO QG . . 4.220 4.155 4.060 4.196 . 0 0 "[ . 1 . 2]" 1
273 1 10 ALA HA 1 11 PRO HD2 . . 3.030 2.624 2.455 2.709 . 0 0 "[ . 1 . 2]" 1
274 1 10 ALA MB 1 11 PRO HD3 . . 3.760 3.494 3.397 3.687 . 0 0 "[ . 1 . 2]" 1
275 1 10 ALA MB 1 11 PRO HD2 . . 3.760 2.432 2.319 2.718 . 0 0 "[ . 1 . 2]" 1
276 1 3 PRO HD2 1 21 LEU MD1 . . 4.590 2.443 2.267 2.639 . 0 0 "[ . 1 . 2]" 1
277 1 3 PRO HD3 1 21 LEU MD1 . . 4.590 3.924 3.736 4.136 . 0 0 "[ . 1 . 2]" 1
278 1 22 ALA HA 1 23 GLY H . . 2.660 2.202 2.143 2.302 . 0 0 "[ . 1 . 2]" 1
279 1 21 LEU HA 1 21 LEU HG . . 3.840 2.971 2.905 3.138 . 0 0 "[ . 1 . 2]" 1
280 1 21 LEU HA 1 21 LEU MD2 . . 2.910 2.306 2.222 2.380 . 0 0 "[ . 1 . 2]" 1
281 1 6 ARG HA 1 6 ARG QG . . 3.630 2.822 2.413 3.216 . 0 0 "[ . 1 . 2]" 1
282 1 6 ARG HA 1 6 ARG HD2 . . 4.970 3.548 2.104 4.838 . 0 0 "[ . 1 . 2]" 1
283 1 6 ARG HA 1 7 GLY QA . . 4.280 3.938 3.865 4.041 . 0 0 "[ . 1 . 2]" 1
284 1 4 GLN HA 1 9 TRP QB . . 4.190 3.072 2.830 3.209 . 0 0 "[ . 1 . 2]" 1
285 1 4 GLN HA 1 4 GLN HG2 . . 3.440 2.836 2.727 2.931 . 0 0 "[ . 1 . 2]" 1
286 1 13 SER HB2 1 31 PHE HA . . 5.500 4.772 4.520 5.357 . 0 0 "[ . 1 . 2]" 1
287 1 13 SER HB3 1 31 PHE HA . . 5.500 4.679 4.456 5.224 . 0 0 "[ . 1 . 2]" 1
288 1 9 TRP HA 1 10 ALA MB . . 4.480 4.033 3.971 4.087 . 0 0 "[ . 1 . 2]" 1
289 1 13 SER HA 1 31 PHE HA . . 3.620 2.289 2.161 2.443 . 0 0 "[ . 1 . 2]" 1
290 1 13 SER HA 1 31 PHE HB2 . . 5.220 4.815 4.654 4.940 . 0 0 "[ . 1 . 2]" 1
291 1 17 ASP HA 1 20 CYS H . . 4.770 3.609 3.389 3.734 . 0 0 "[ . 1 . 2]" 1
292 1 17 ASP HA 1 25 VAL MG1 . . 4.770 4.375 4.260 4.505 . 0 0 "[ . 1 . 2]" 1
293 1 17 ASP HA 1 25 VAL HB . . 4.700 4.474 4.232 4.651 . 0 0 "[ . 1 . 2]" 1
294 1 17 ASP HA 1 19 ASP H . . 4.830 3.734 3.629 3.855 . 0 0 "[ . 1 . 2]" 1
295 1 17 ASP HA 1 26 CYS HB2 . . 3.490 2.744 2.620 2.916 . 0 0 "[ . 1 . 2]" 1
296 1 17 ASP HB3 1 25 VAL HA . . 4.020 2.857 2.653 3.031 . 0 0 "[ . 1 . 2]" 1
297 1 20 CYS HB2 1 25 VAL HA . . 4.440 3.651 3.450 3.797 . 0 0 "[ . 1 . 2]" 1
298 1 25 VAL HA 1 25 VAL MG1 . . 3.150 2.328 2.287 2.371 . 0 0 "[ . 1 . 2]" 1
299 1 17 ASP HB3 1 18 SER HA . . 4.710 4.306 4.154 4.453 . 0 0 "[ . 1 . 2]" 1
300 1 17 ASP HB2 1 18 SER HA . . 5.220 4.243 4.126 4.357 . 0 0 "[ . 1 . 2]" 1
301 1 18 SER HA 1 20 CYS H . . 4.110 3.437 3.286 3.686 . 0 0 "[ . 1 . 2]" 1
302 1 12 THR HA 1 12 THR MG . . 3.460 2.377 2.312 2.464 . 0 0 "[ . 1 . 2]" 1
303 1 18 SER H 1 18 SER HB2 . . 3.760 2.882 2.542 3.707 . 0 0 "[ . 1 . 2]" 1
304 1 11 PRO HA 1 12 THR H . . 2.800 2.363 2.308 2.410 . 0 0 "[ . 1 . 2]" 1
305 1 3 PRO HA 1 4 GLN H . . 3.010 2.576 2.463 2.744 . 0 0 "[ . 1 . 2]" 1
306 1 3 PRO HA 1 4 GLN HA . . 4.550 4.449 4.402 4.514 . 0 0 "[ . 1 . 2]" 1
307 1 28 PRO HA 1 30 GLY H . . 4.090 3.438 3.315 3.569 . 0 0 "[ . 1 . 2]" 1
308 1 12 THR HB 1 32 CYS QB . . 3.310 2.786 2.534 2.982 . 0 0 "[ . 1 . 2]" 1
309 1 12 THR H 1 12 THR HB . . 3.300 2.530 2.441 2.606 . 0 0 "[ . 1 . 2]" 1
310 1 12 THR HB 1 13 SER H . . 4.500 4.187 4.134 4.248 . 0 0 "[ . 1 . 2]" 1
311 1 3 PRO HA 1 21 LEU MD1 . . 5.500 4.925 4.698 5.051 . 0 0 "[ . 1 . 2]" 1
312 1 3 PRO HD2 1 4 GLN H . . 5.250 4.520 4.152 4.710 . 0 0 "[ . 1 . 2]" 1
313 1 2 CYS HB2 1 3 PRO HD2 . . 4.730 2.153 1.967 2.686 . 0 0 "[ . 1 . 2]" 1
314 1 2 CYS HB3 1 3 PRO HD2 . . 4.210 3.309 2.823 3.484 . 0 0 "[ . 1 . 2]" 1
315 1 2 CYS HB3 1 3 PRO HD3 . . 4.210 4.157 3.770 4.326 0.116 4 0 "[ . 1 . 2]" 1
316 1 2 CYS HB2 1 3 PRO HD3 . . 4.730 3.485 3.338 3.933 . 0 0 "[ . 1 . 2]" 1
317 1 3 PRO HG3 1 21 LEU MD1 . . 4.420 3.729 3.384 4.007 . 0 0 "[ . 1 . 2]" 1
318 1 3 PRO HG2 1 4 GLN H . . 4.910 4.556 4.304 4.681 . 0 0 "[ . 1 . 2]" 1
319 1 4 GLN HA 1 4 GLN HE21 . . 5.500 4.524 4.166 4.838 . 0 0 "[ . 1 . 2]" 1
320 1 4 GLN HA 1 4 GLN HE22 . . 5.500 4.592 4.382 4.784 . 0 0 "[ . 1 . 2]" 1
321 1 4 GLN HA 1 6 ARG QG . . 5.320 5.033 4.651 5.507 0.187 16 0 "[ . 1 . 2]" 1
322 1 4 GLN HA 1 21 LEU MD1 . . 5.240 4.412 4.230 4.604 . 0 0 "[ . 1 . 2]" 1
323 1 6 ARG HA 1 6 ARG HD3 . . 4.970 3.713 2.343 4.721 . 0 0 "[ . 1 . 2]" 1
324 1 7 GLY QA 1 8 ASP QB . . 4.960 4.222 3.844 4.493 . 0 0 "[ . 1 . 2]" 1
325 1 8 ASP QB 1 9 TRP HA . . 5.220 4.406 4.176 4.698 . 0 0 "[ . 1 . 2]" 1
326 1 9 TRP QB 1 10 ALA MB . . 5.050 4.858 4.798 4.896 . 0 0 "[ . 1 . 2]" 1
327 1 6 ARG QG 1 9 TRP QB . . 5.230 2.810 2.467 3.436 . 0 0 "[ . 1 . 2]" 1
328 1 6 ARG HB2 1 9 TRP QB . . 5.120 2.028 1.970 2.115 . 0 0 "[ . 1 . 2]" 1
329 1 4 GLN HE22 1 12 THR HB . . 4.910 3.110 2.806 3.423 . 0 0 "[ . 1 . 2]" 1
330 1 4 GLN HB3 1 12 THR HB . . 5.110 5.150 4.939 5.292 0.182 14 0 "[ . 1 . 2]" 1
331 1 13 SER HA 1 31 PHE QE . . 5.080 3.603 3.493 3.751 . 0 0 "[ . 1 . 2]" 1
332 1 14 CYS HB3 1 19 ASP H . . 5.380 4.975 4.819 5.143 . 0 0 "[ . 1 . 2]" 1
333 1 13 SER HA 1 14 CYS HB3 . . 5.190 4.454 4.350 4.586 . 0 0 "[ . 1 . 2]" 1
334 1 12 THR MG 1 14 CYS HB2 . . 5.330 5.287 5.035 5.455 0.125 16 0 "[ . 1 . 2]" 1
335 1 12 THR MG 1 14 CYS HB3 . . 4.930 3.836 3.567 4.011 . 0 0 "[ . 1 . 2]" 1
336 1 14 CYS HB2 1 16 GLN QG . . 5.070 4.214 4.093 4.327 . 0 0 "[ . 1 . 2]" 1
337 1 14 CYS HB3 1 16 GLN QG . . 5.500 5.500 5.353 5.599 0.099 14 0 "[ . 1 . 2]" 1
338 1 16 GLN QG 1 17 ASP HB3 . . 5.500 5.558 5.489 5.725 0.225 17 0 "[ . 1 . 2]" 1
339 1 16 GLN QG 1 17 ASP HB2 . . 4.930 4.712 4.605 4.848 . 0 0 "[ . 1 . 2]" 1
340 1 16 GLN QG 1 18 SER HA . . 4.910 4.197 4.089 4.361 . 0 0 "[ . 1 . 2]" 1
341 1 17 ASP H 1 18 SER HA . . 5.500 5.336 5.276 5.413 . 0 0 "[ . 1 . 2]" 1
342 1 16 GLN QG 1 18 SER HB3 . . 5.130 2.860 2.128 4.274 . 0 0 "[ . 1 . 2]" 1
343 1 16 GLN QG 1 18 SER HB2 . . 5.130 3.525 3.165 4.154 . 0 0 "[ . 1 . 2]" 1
344 1 16 GLN QG 1 19 ASP QB . . 4.400 3.483 3.324 3.706 . 0 0 "[ . 1 . 2]" 1
345 1 32 CYS QB 1 33 GLY HA3 . . 5.020 4.503 4.380 4.582 . 0 0 "[ . 1 . 2]" 1
346 1 32 CYS QB 1 33 GLY HA2 . . 5.020 3.812 3.702 3.890 . 0 0 "[ . 1 . 2]" 1
347 1 24 CYS HB3 1 33 GLY HA3 . . 5.030 4.722 4.378 5.084 0.054 10 0 "[ . 1 . 2]" 1
348 1 21 LEU H 1 32 CYS QB . . 4.460 3.623 3.516 3.729 . 0 0 "[ . 1 . 2]" 1
349 1 4 GLN HE22 1 32 CYS QB . . 5.470 3.739 3.343 4.051 . 0 0 "[ . 1 . 2]" 1
350 1 4 GLN HG2 1 32 CYS QB . . 5.500 4.078 3.854 4.225 . 0 0 "[ . 1 . 2]" 1
351 1 11 PRO HB3 1 32 CYS QB . . 5.500 4.238 4.068 4.475 . 0 0 "[ . 1 . 2]" 1
352 1 14 CYS HB3 1 32 CYS HA . . 5.500 4.392 4.291 4.478 . 0 0 "[ . 1 . 2]" 1
353 1 24 CYS HB3 1 32 CYS HA . . 5.500 4.609 3.833 4.960 . 0 0 "[ . 1 . 2]" 1
354 1 26 CYS HA 1 32 CYS HA . . 4.960 2.352 2.264 2.447 . 0 0 "[ . 1 . 2]" 1
355 1 29 ASN HD21 1 31 PHE HB3 . . 5.010 4.510 3.737 4.715 . 0 0 "[ . 1 . 2]" 1
356 1 27 GLY H 1 31 PHE HB3 . . 5.340 5.036 4.867 5.199 . 0 0 "[ . 1 . 2]" 1
357 1 13 SER HA 1 31 PHE HB3 . . 4.920 4.300 4.031 4.524 . 0 0 "[ . 1 . 2]" 1
358 1 11 PRO HB2 1 31 PHE HB3 . . 4.560 1.986 1.942 2.064 . 0 0 "[ . 1 . 2]" 1
359 1 11 PRO HB3 1 31 PHE HB3 . . 5.050 3.196 3.096 3.361 . 0 0 "[ . 1 . 2]" 1
360 1 11 PRO HB3 1 31 PHE HB2 . . 4.610 4.408 4.316 4.494 . 0 0 "[ . 1 . 2]" 1
361 1 11 PRO HB2 1 31 PHE HB2 . . 4.240 3.504 3.404 3.634 . 0 0 "[ . 1 . 2]" 1
362 1 31 PHE HA 1 32 CYS QB . . 4.400 4.442 4.359 4.497 0.097 1 0 "[ . 1 . 2]" 1
363 1 24 CYS HB3 1 25 VAL MG1 . . 5.270 5.006 4.854 5.115 . 0 0 "[ . 1 . 2]" 1
364 1 24 CYS HB3 1 25 VAL MG2 . . 5.500 4.402 4.296 4.507 . 0 0 "[ . 1 . 2]" 1
365 1 21 LEU HB2 1 24 CYS HB3 . . 4.950 4.172 4.026 4.319 . 0 0 "[ . 1 . 2]" 1
366 1 4 GLN HB2 1 24 CYS HB3 . . 5.500 4.334 4.003 4.617 . 0 0 "[ . 1 . 2]" 1
367 1 4 GLN HB3 1 24 CYS HB3 . . 5.500 5.167 4.902 5.384 . 0 0 "[ . 1 . 2]" 1
368 1 21 LEU HB2 1 24 CYS HB2 . . 4.710 3.297 2.664 3.576 . 0 0 "[ . 1 . 2]" 1
369 1 24 CYS HB2 1 25 VAL MG1 . . 5.220 5.044 4.914 5.344 0.124 15 0 "[ . 1 . 2]" 1
370 1 24 CYS HB3 1 25 VAL HA . . 5.340 4.793 4.085 5.027 . 0 0 "[ . 1 . 2]" 1
371 1 24 CYS HB3 1 33 GLY HA2 . . 5.030 3.698 3.132 4.214 . 0 0 "[ . 1 . 2]" 1
372 1 24 CYS HB2 1 33 GLY H . . 4.860 4.093 3.862 4.470 . 0 0 "[ . 1 . 2]" 1
373 1 17 ASP HA 1 20 CYS HB3 . . 4.900 4.901 4.797 4.959 0.059 20 0 "[ . 1 . 2]" 1
374 1 20 CYS HB3 1 25 VAL HA . . 5.420 4.654 4.469 4.815 . 0 0 "[ . 1 . 2]" 1
375 1 20 CYS HB2 1 25 VAL H . . 5.490 4.586 4.426 4.674 . 0 0 "[ . 1 . 2]" 1
376 1 17 ASP HB3 1 26 CYS H . . 5.500 3.893 3.669 4.054 . 0 0 "[ . 1 . 2]" 1
377 1 20 CYS HB3 1 25 VAL H . . 5.020 4.466 4.300 4.588 . 0 0 "[ . 1 . 2]" 1
378 1 20 CYS HB3 1 21 LEU HG . . 5.500 4.457 4.093 4.639 . 0 0 "[ . 1 . 2]" 1
379 1 20 CYS HB3 1 21 LEU HB2 . . 5.050 4.046 3.922 4.158 . 0 0 "[ . 1 . 2]" 1
380 1 20 CYS HB2 1 21 LEU HB2 . . 5.060 5.080 5.032 5.137 0.077 18 0 "[ . 1 . 2]" 1
381 1 20 CYS HB3 1 21 LEU MD1 . . 5.500 4.998 4.881 5.127 . 0 0 "[ . 1 . 2]" 1
382 1 20 CYS HB3 1 21 LEU MD2 . . 5.500 5.485 5.088 5.638 0.138 14 0 "[ . 1 . 2]" 1
383 1 21 LEU HB3 1 24 CYS HB2 . . 5.500 4.707 4.057 4.967 . 0 0 "[ . 1 . 2]" 1
384 1 21 LEU HA 1 21 LEU MD1 . . 4.270 3.915 3.889 3.938 . 0 0 "[ . 1 . 2]" 1
385 1 21 LEU MD1 1 22 ALA H . . 4.860 4.425 4.320 4.529 . 0 0 "[ . 1 . 2]" 1
386 1 21 LEU H 1 21 LEU MD2 . . 4.530 3.700 3.422 3.872 . 0 0 "[ . 1 . 2]" 1
387 1 4 GLN HE22 1 21 LEU HG . . 4.900 3.477 3.168 3.873 . 0 0 "[ . 1 . 2]" 1
388 1 11 PRO QG 1 31 PHE QE . . 5.500 3.461 3.262 3.565 . 0 0 "[ . 1 . 2]" 1
389 1 22 ALA MB 1 23 GLY HA2 . . 5.120 4.422 4.332 4.522 . 0 0 "[ . 1 . 2]" 1
390 1 22 ALA MB 1 23 GLY HA3 . . 5.120 4.023 3.990 4.055 . 0 0 "[ . 1 . 2]" 1
391 1 2 CYS HB3 1 3 PRO HG2 . . 5.450 5.484 5.039 5.588 0.138 4 0 "[ . 1 . 2]" 1
392 1 2 CYS HB3 1 24 CYS H . . 5.170 4.933 4.101 5.268 0.098 5 0 "[ . 1 . 2]" 1
393 1 20 CYS HB3 1 21 LEU HB3 . . 5.500 5.487 5.375 5.577 0.077 18 0 "[ . 1 . 2]" 1
394 1 4 GLN HG3 1 24 CYS HB3 . . 5.410 3.747 3.433 4.137 . 0 0 "[ . 1 . 2]" 1
395 1 9 TRP HA 1 9 TRP HE3 . . 4.480 3.904 3.772 4.049 . 0 0 "[ . 1 . 2]" 1
396 1 4 GLN HA 1 9 TRP HD1 . . 4.480 4.353 4.041 4.606 0.126 11 0 "[ . 1 . 2]" 1
397 1 9 TRP HA 1 9 TRP HD1 . . 4.160 3.594 3.457 3.741 . 0 0 "[ . 1 . 2]" 1
398 1 11 PRO HB2 1 31 PHE QE . . 4.480 4.467 4.236 4.620 0.140 4 0 "[ . 1 . 2]" 1
399 1 11 PRO HA 1 31 PHE QD . . 4.700 4.503 4.265 4.651 . 0 0 "[ . 1 . 2]" 1
400 1 12 THR H 1 31 PHE QD . . 4.100 3.453 3.163 3.594 . 0 0 "[ . 1 . 2]" 1
401 1 31 PHE HA 1 31 PHE QD . . 3.480 2.668 2.412 2.888 . 0 0 "[ . 1 . 2]" 1
402 1 13 SER HA 1 31 PHE QD . . 3.830 2.705 2.454 2.946 . 0 0 "[ . 1 . 2]" 1
403 1 29 ASN HD21 1 31 PHE QD . . 4.410 3.573 3.046 4.139 . 0 0 "[ . 1 . 2]" 1
404 1 11 PRO HB2 1 31 PHE QD . . 3.990 2.546 2.301 2.672 . 0 0 "[ . 1 . 2]" 1
405 1 11 PRO HB3 1 31 PHE QD . . 4.360 4.200 4.005 4.307 . 0 0 "[ . 1 . 2]" 1
406 1 14 CYS H 1 31 PHE QD . . 4.260 4.435 4.333 4.550 0.290 8 0 "[ . 1 . 2]" 1
407 1 2 CYS HB2 1 3 PRO QD . . 4.140 2.133 1.954 2.643 . 0 0 "[ . 1 . 2]" 1
408 1 2 CYS HB3 1 23 GLY QA . . 5.320 4.862 3.235 5.460 0.140 18 0 "[ . 1 . 2]" 1
409 1 3 PRO QB 1 9 TRP QB . . 5.340 3.262 2.874 3.487 . 0 0 "[ . 1 . 2]" 1
410 1 3 PRO QB 1 21 LEU MD1 . . 5.060 4.099 3.744 4.295 . 0 0 "[ . 1 . 2]" 1
411 1 3 PRO QD 1 4 GLN H . . 4.460 4.183 3.892 4.337 . 0 0 "[ . 1 . 2]" 1
412 1 3 PRO QD 1 21 LEU HB3 . . 5.350 4.355 3.882 4.617 . 0 0 "[ . 1 . 2]" 1
413 1 3 PRO QD 1 21 LEU MD1 . . 3.910 2.420 2.249 2.611 . 0 0 "[ . 1 . 2]" 1
414 1 4 GLN HB2 1 33 GLY QA . . 5.150 2.666 2.439 2.954 . 0 0 "[ . 1 . 2]" 1
415 1 4 GLN HB3 1 4 GLN QE . . 4.160 4.029 3.857 4.083 . 0 0 "[ . 1 . 2]" 1
416 1 4 GLN HB3 1 33 GLY QA . . 5.340 3.157 2.939 3.415 . 0 0 "[ . 1 . 2]" 1
417 1 4 GLN QE 1 4 GLN HG3 . . 3.320 2.498 2.212 2.702 . 0 0 "[ . 1 . 2]" 1
418 1 4 GLN QE 1 12 THR MG . . 4.080 3.541 3.425 3.697 . 0 0 "[ . 1 . 2]" 1
419 1 4 GLN QE 1 20 CYS HA . . 4.620 3.857 3.296 4.231 . 0 0 "[ . 1 . 2]" 1
420 1 4 GLN QE 1 21 LEU H . . 4.120 3.243 2.816 3.848 . 0 0 "[ . 1 . 2]" 1
421 1 4 GLN QE 1 21 LEU HG . . 4.170 2.099 1.839 2.407 . 0 0 "[ . 1 . 2]" 1
422 1 4 GLN QE 1 32 CYS QB . . 4.670 3.362 3.050 3.653 . 0 0 "[ . 1 . 2]" 1
423 1 5 GLY QA 1 6 ARG H . . 3.080 2.505 2.270 2.712 . 0 0 "[ . 1 . 2]" 1
424 1 5 GLY QA 1 6 ARG HA . . 4.680 3.994 3.920 4.088 . 0 0 "[ . 1 . 2]" 1
425 1 6 ARG HA 1 6 ARG QD . . 4.260 3.084 2.093 4.243 . 0 0 "[ . 1 . 2]" 1
426 1 6 ARG QB 1 6 ARG QD . . 3.340 2.404 2.093 2.904 . 0 0 "[ . 1 . 2]" 1
427 1 6 ARG QB 1 7 GLY H . . 3.420 2.222 1.950 2.486 . 0 0 "[ . 1 . 2]" 1
428 1 6 ARG QB 1 8 ASP H . . 4.190 3.293 3.030 3.735 . 0 0 "[ . 1 . 2]" 1
429 1 6 ARG QB 1 9 TRP H . . 4.830 2.885 2.413 3.302 . 0 0 "[ . 1 . 2]" 1
430 1 10 ALA H 1 11 PRO QD . . 4.750 4.537 4.470 4.584 . 0 0 "[ . 1 . 2]" 1
431 1 10 ALA HA 1 11 PRO QD . . 2.630 2.225 2.123 2.274 . 0 0 "[ . 1 . 2]" 1
432 1 10 ALA MB 1 11 PRO QD . . 3.230 2.388 2.284 2.651 . 0 0 "[ . 1 . 2]" 1
433 1 12 THR HA 1 13 SER QB . . 4.600 4.543 4.127 4.717 0.117 14 0 "[ . 1 . 2]" 1
434 1 13 SER H 1 13 SER QB . . 2.970 2.569 2.065 2.796 . 0 0 "[ . 1 . 2]" 1
435 1 13 SER QB 1 14 CYS H . . 3.710 3.117 2.947 3.432 . 0 0 "[ . 1 . 2]" 1
436 1 13 SER QB 1 31 PHE HA . . 4.840 4.206 4.038 4.568 . 0 0 "[ . 1 . 2]" 1
437 1 13 SER QB 1 31 PHE QD . . 4.150 3.740 3.543 4.255 0.105 18 0 "[ . 1 . 2]" 1
438 1 13 SER QB 1 31 PHE QE . . 3.930 2.970 2.734 3.824 . 0 0 "[ . 1 . 2]" 1
439 1 15 SER H 1 15 SER QB . . 3.300 2.729 2.645 2.807 . 0 0 "[ . 1 . 2]" 1
440 1 15 SER H 1 16 GLN QE . . 5.340 4.767 2.969 5.410 0.070 8 0 "[ . 1 . 2]" 1
441 1 15 SER QB 1 16 GLN H . . 3.810 3.149 2.957 3.278 . 0 0 "[ . 1 . 2]" 1
442 1 15 SER QB 1 16 GLN HB3 . . 5.010 3.627 3.346 3.776 . 0 0 "[ . 1 . 2]" 1
443 1 15 SER QB 1 16 GLN QG . . 4.460 3.549 3.228 4.022 . 0 0 "[ . 1 . 2]" 1
444 1 16 GLN QG 1 18 SER QB . . 4.450 2.613 2.103 3.552 . 0 0 "[ . 1 . 2]" 1
445 1 17 ASP HB2 1 18 SER QB . . 5.340 4.349 4.134 4.754 . 0 0 "[ . 1 . 2]" 1
446 1 17 ASP HB3 1 18 SER QB . . 5.040 5.146 5.028 5.287 0.247 9 0 "[ . 1 . 2]" 1
447 1 18 SER H 1 18 SER QB . . 3.050 2.478 2.300 2.915 . 0 0 "[ . 1 . 2]" 1
448 1 18 SER QB 1 19 ASP H . . 4.220 3.328 3.080 3.848 . 0 0 "[ . 1 . 2]" 1
449 1 18 SER QB 1 20 CYS H . . 5.340 4.631 4.511 4.764 . 0 0 "[ . 1 . 2]" 1
450 1 22 ALA HA 1 23 GLY QA . . 4.410 3.941 3.893 4.015 . 0 0 "[ . 1 . 2]" 1
451 1 22 ALA MB 1 23 GLY QA . . 4.460 3.733 3.704 3.782 . 0 0 "[ . 1 . 2]" 1
452 1 25 VAL H 1 33 GLY QA . . 4.290 4.042 3.870 4.136 . 0 0 "[ . 1 . 2]" 1
453 1 27 GLY H 1 28 PRO QD . . 4.520 4.414 4.374 4.453 . 0 0 "[ . 1 . 2]" 1
454 1 27 GLY HA3 1 28 PRO QD . . 2.920 2.462 2.410 2.509 . 0 0 "[ . 1 . 2]" 1
455 1 28 PRO QB 1 29 ASN H . . 4.100 3.486 3.410 3.554 . 0 0 "[ . 1 . 2]" 1
456 1 28 PRO QB 1 30 GLY H . . 5.150 4.597 4.534 4.694 . 0 0 "[ . 1 . 2]" 1
457 1 28 PRO QD 1 29 ASN H . . 3.780 2.538 2.482 2.639 . 0 0 "[ . 1 . 2]" 1
458 1 29 ASN H 1 29 ASN QB . . 3.170 2.613 2.236 2.678 . 0 0 "[ . 1 . 2]" 1
459 1 29 ASN H 1 30 GLY QA . . 4.820 4.354 4.297 4.420 . 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 9
_Distance_constraint_stats_list.Viol_count 155
_Distance_constraint_stats_list.Viol_total 140.708
_Distance_constraint_stats_list.Viol_max 0.112
_Distance_constraint_stats_list.Viol_rms 0.0278
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0391
_Distance_constraint_stats_list.Viol_average_violations_only 0.0454
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 CYS 1.462 0.076 18 0 "[ . 1 . 2]"
1 14 CYS 3.643 0.112 7 0 "[ . 1 . 2]"
1 20 CYS 1.931 0.072 5 0 "[ . 1 . 2]"
1 24 CYS 1.462 0.076 18 0 "[ . 1 . 2]"
1 26 CYS 3.643 0.112 7 0 "[ . 1 . 2]"
1 32 CYS 1.931 0.072 5 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 CYS SG 1 24 CYS SG . . 2.000 2.023 2.008 2.033 0.033 18 0 "[ . 1 . 2]" 2
2 1 2 CYS SG 1 24 CYS CB . . 3.000 3.050 3.029 3.076 0.076 18 0 "[ . 1 . 2]" 2
3 1 2 CYS CB 1 24 CYS SG . . 3.000 2.926 2.889 2.977 . 0 0 "[ . 1 . 2]" 2
4 1 14 CYS SG 1 26 CYS SG . . 2.000 2.032 2.025 2.039 0.039 4 0 "[ . 1 . 2]" 2
5 1 14 CYS SG 1 26 CYS CB . . 3.000 3.060 3.035 3.082 0.082 7 0 "[ . 1 . 2]" 2
6 1 14 CYS CB 1 26 CYS SG . . 3.000 3.090 3.056 3.112 0.112 7 0 "[ . 1 . 2]" 2
7 1 20 CYS SG 1 32 CYS SG . . 2.000 2.033 2.021 2.042 0.042 19 0 "[ . 1 . 2]" 2
8 1 20 CYS SG 1 32 CYS CB . . 3.000 3.009 2.986 3.029 0.029 10 0 "[ . 1 . 2]" 2
9 1 20 CYS CB 1 32 CYS SG . . 3.000 3.053 3.031 3.072 0.072 5 0 "[ . 1 . 2]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 6
_Distance_constraint_stats_list.Viol_count 103
_Distance_constraint_stats_list.Viol_total 299.746
_Distance_constraint_stats_list.Viol_max 0.290
_Distance_constraint_stats_list.Viol_rms 0.0836
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1249
_Distance_constraint_stats_list.Viol_average_violations_only 0.1455
_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 12 THR 1.865 0.170 18 0 "[ . 1 . 2]"
1 15 SER 5.258 0.290 20 0 "[ . 1 . 2]"
1 19 ASP 5.258 0.290 20 0 "[ . 1 . 2]"
1 25 VAL 7.864 0.290 7 0 "[ . 1 . 2]"
1 32 CYS 1.865 0.170 18 0 "[ . 1 . 2]"
1 33 GLY 7.864 0.290 7 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 12 THR O 1 32 CYS H . . 1.800 1.770 1.717 1.855 0.055 18 0 "[ . 1 . 2]" 3
2 1 12 THR O 1 32 CYS N . . 2.700 2.789 2.735 2.870 0.170 18 0 "[ . 1 . 2]" 3
3 1 15 SER H 1 19 ASP OD2 . . 1.800 1.879 1.818 1.997 0.197 20 0 "[ . 1 . 2]" 3
4 1 15 SER N 1 19 ASP OD2 . . 2.700 2.884 2.828 2.990 0.290 20 0 "[ . 1 . 2]" 3
5 1 25 VAL O 1 33 GLY H . . 1.800 1.992 1.869 2.073 0.273 10 0 "[ . 1 . 2]" 3
6 1 25 VAL O 1 33 GLY N . . 2.700 2.901 2.802 2.990 0.290 7 0 "[ . 1 . 2]" 3
stop_
save_
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