NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
585863 |
2mj0   |
19700 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mj0
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 457
_Distance_constraint_stats_list.Viol_count 1771
_Distance_constraint_stats_list.Viol_total 2818.751
_Distance_constraint_stats_list.Viol_max 0.891
_Distance_constraint_stats_list.Viol_rms 0.0525
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0154
_Distance_constraint_stats_list.Viol_average_violations_only 0.0796
_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 MET 0.767 0.104 9 0 "[ . 1 . 2]"
1 2 LEU 3.528 0.112 8 0 "[ . 1 . 2]"
1 3 THR 0.477 0.078 19 0 "[ . 1 . 2]"
1 4 CYS 0.242 0.038 16 0 "[ . 1 . 2]"
1 5 LEU 1.582 0.081 19 0 "[ . 1 . 2]"
1 6 ASN 2.422 0.164 7 0 "[ . 1 . 2]"
1 7 CYS 3.666 0.174 6 0 "[ . 1 . 2]"
1 8 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 GLU 8.001 0.517 1 1 "[+ . 1 . 2]"
1 10 MET 0.005 0.005 5 0 "[ . 1 . 2]"
1 11 PHE 1.649 0.145 5 0 "[ . 1 . 2]"
1 12 CYS 2.912 0.217 13 0 "[ . 1 . 2]"
1 13 GLY 2.994 0.089 1 0 "[ . 1 . 2]"
1 14 LYS 11.739 0.174 6 0 "[ . 1 . 2]"
1 15 PHE 2.570 0.090 11 0 "[ . 1 . 2]"
1 16 GLN 1.199 0.496 5 0 "[ . 1 . 2]"
1 17 ILE 4.513 0.496 5 0 "[ . 1 . 2]"
1 18 CYS 2.377 0.060 5 0 "[ . 1 . 2]"
1 19 ARG 5.408 0.507 2 1 "[ + . 1 . 2]"
1 20 ASN 8.375 0.647 4 7 "[ *+. * 1 ** * -]"
1 21 GLY 2.664 0.355 1 0 "[ . 1 . 2]"
1 22 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 LYS 0.701 0.075 14 0 "[ . 1 . 2]"
1 25 CYS 4.245 0.188 6 0 "[ . 1 . 2]"
1 26 PHE 4.811 0.186 14 0 "[ . 1 . 2]"
1 27 LYS 1.552 0.103 16 0 "[ . 1 . 2]"
1 28 LYS 4.706 0.246 12 0 "[ . 1 . 2]"
1 29 LEU 4.219 0.182 5 0 "[ . 1 . 2]"
1 30 HIS 6.788 0.431 7 0 "[ . 1 . 2]"
1 31 GLN 18.194 0.431 7 0 "[ . 1 . 2]"
1 32 ARG 10.100 0.393 19 0 "[ . 1 . 2]"
1 33 ARG 3.132 0.496 20 0 "[ . 1 . 2]"
1 34 ALA 0.627 0.308 1 0 "[ . 1 . 2]"
1 35 LEU 1.045 0.308 1 0 "[ . 1 . 2]"
1 36 SER 0.418 0.088 3 0 "[ . 1 . 2]"
1 38 ARG 0.062 0.035 1 0 "[ . 1 . 2]"
1 39 TYR 1.444 0.147 17 0 "[ . 1 . 2]"
1 40 ILE 2.765 0.246 12 0 "[ . 1 . 2]"
1 41 ARG 4.026 0.166 20 0 "[ . 1 . 2]"
1 42 GLY 0.779 0.070 6 0 "[ . 1 . 2]"
1 43 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 ALA 0.303 0.049 16 0 "[ . 1 . 2]"
1 45 ASP 2.654 0.084 5 0 "[ . 1 . 2]"
1 46 THR 3.336 0.163 11 0 "[ . 1 . 2]"
1 47 CYS 2.639 0.171 17 0 "[ . 1 . 2]"
1 48 PRO 3.858 0.171 17 0 "[ . 1 . 2]"
1 49 VAL 0.406 0.032 1 0 "[ . 1 . 2]"
1 50 GLY 0.362 0.038 8 0 "[ . 1 . 2]"
1 51 LYS 3.265 0.823 5 2 "[ + -1 . 2]"
1 52 PRO 0.393 0.046 9 0 "[ . 1 . 2]"
1 53 TYR 0.839 0.188 10 0 "[ . 1 . 2]"
1 54 GLU 8.158 0.891 5 2 "[ + -1 . 2]"
1 55 MET 7.229 0.234 16 0 "[ . 1 . 2]"
1 56 ILE 6.138 0.157 6 0 "[ . 1 . 2]"
1 57 GLU 0.180 0.036 9 0 "[ . 1 . 2]"
1 58 CYS 2.295 0.103 1 0 "[ . 1 . 2]"
1 59 CYS 8.024 0.188 6 0 "[ . 1 . 2]"
1 60 SER 5.265 0.704 10 1 "[ . + . 2]"
1 61 THR 7.948 0.218 19 0 "[ . 1 . 2]"
1 62 ASP 5.173 0.198 10 0 "[ . 1 . 2]"
1 63 LYS 5.623 0.367 12 0 "[ . 1 . 2]"
1 64 CYS 3.263 0.212 15 0 "[ . 1 . 2]"
1 65 ASN 2.817 0.133 18 0 "[ . 1 . 2]"
1 66 ARG 0.782 0.068 18 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 10 MET HB3 1 11 PHE H . . 2.940 2.260 1.940 2.903 . 0 0 "[ . 1 . 2]" 1
2 1 11 PHE H 1 11 PHE QD . . 4.210 2.767 2.294 3.245 . 0 0 "[ . 1 . 2]" 1
3 1 11 PHE H 1 12 CYS H . . 3.860 3.538 3.373 3.923 0.063 16 0 "[ . 1 . 2]" 1
4 1 10 MET HB2 1 11 PHE H . . 3.410 3.124 2.274 3.415 0.005 5 0 "[ . 1 . 2]" 1
5 1 11 PHE H 1 11 PHE HB2 . . 3.240 2.340 2.256 2.578 . 0 0 "[ . 1 . 2]" 1
6 1 11 PHE H 1 11 PHE HB3 . . 3.840 3.583 3.538 3.652 . 0 0 "[ . 1 . 2]" 1
7 1 5 LEU MD2 1 6 ASN H . . 4.090 3.062 2.793 3.444 . 0 0 "[ . 1 . 2]" 1
8 1 6 ASN H 1 6 ASN HB2 . . 4.140 3.228 2.604 3.909 . 0 0 "[ . 1 . 2]" 1
9 1 6 ASN H 1 6 ASN HB3 . . 3.630 3.236 2.932 3.794 0.164 7 0 "[ . 1 . 2]" 1
10 1 57 GLU HB2 1 58 CYS H . . 4.120 4.093 3.985 4.148 0.028 10 0 "[ . 1 . 2]" 1
11 1 57 GLU HA 1 58 CYS H . . 2.520 2.240 2.197 2.308 . 0 0 "[ . 1 . 2]" 1
12 1 58 CYS H 1 58 CYS HB3 . . 3.820 3.869 3.816 3.901 0.081 20 0 "[ . 1 . 2]" 1
13 1 57 GLU HG2 1 58 CYS H . . 4.310 3.352 2.004 4.180 . 0 0 "[ . 1 . 2]" 1
14 1 58 CYS H 1 58 CYS HB2 . . 3.220 2.869 2.755 2.929 . 0 0 "[ . 1 . 2]" 1
15 1 57 GLU HB3 1 58 CYS H . . 3.960 3.761 2.890 3.984 0.024 10 0 "[ . 1 . 2]" 1
16 1 57 GLU HG3 1 58 CYS H . . 4.530 2.720 2.097 4.184 . 0 0 "[ . 1 . 2]" 1
17 1 66 ARG H 1 66 ARG HB2 . . 3.300 2.661 2.495 2.765 . 0 0 "[ . 1 . 2]" 1
18 1 66 ARG H 1 66 ARG QD . . 4.340 4.269 4.093 4.398 0.058 9 0 "[ . 1 . 2]" 1
19 1 66 ARG H 1 66 ARG HB3 . . 2.950 2.472 2.382 2.560 . 0 0 "[ . 1 . 2]" 1
20 1 25 CYS QB 1 26 PHE H . . 3.510 2.375 2.297 2.471 . 0 0 "[ . 1 . 2]" 1
21 1 25 CYS HA 1 26 PHE H . . 2.750 2.478 2.428 2.519 . 0 0 "[ . 1 . 2]" 1
22 1 26 PHE H 1 26 PHE QD . . 3.190 2.611 2.402 2.876 . 0 0 "[ . 1 . 2]" 1
23 1 26 PHE H 1 26 PHE HB3 . . 3.840 3.212 3.177 3.236 . 0 0 "[ . 1 . 2]" 1
24 1 54 GLU H 1 54 GLU HG2 . . 3.880 3.319 2.493 3.894 0.014 7 0 "[ . 1 . 2]" 1
25 1 54 GLU H 1 54 GLU HG3 . . 3.200 3.247 2.982 4.091 0.891 5 2 "[ + -1 . 2]" 1
26 1 54 GLU H 1 55 MET H . . 2.950 2.526 2.433 2.586 . 0 0 "[ . 1 . 2]" 1
27 1 54 GLU H 1 54 GLU QB . . 2.850 2.266 2.158 2.477 . 0 0 "[ . 1 . 2]" 1
28 1 53 TYR H 1 54 GLU H . . 3.130 2.512 2.421 2.563 . 0 0 "[ . 1 . 2]" 1
29 1 30 HIS H 1 30 HIS HB2 . . 3.640 2.763 2.505 3.062 . 0 0 "[ . 1 . 2]" 1
30 1 29 LEU QD 1 30 HIS H . . 3.790 2.334 1.840 3.250 . 0 0 "[ . 1 . 2]" 1
31 1 29 LEU HA 1 30 HIS H . . 2.740 2.257 2.174 2.512 . 0 0 "[ . 1 . 2]" 1
32 1 29 LEU HB3 1 30 HIS H . . 4.210 3.835 3.060 4.107 . 0 0 "[ . 1 . 2]" 1
33 1 29 LEU HG 1 30 HIS H . . 4.240 2.644 1.942 4.336 0.096 19 0 "[ . 1 . 2]" 1
34 1 29 LEU HB2 1 30 HIS H . . 4.220 4.040 3.775 4.342 0.122 4 0 "[ . 1 . 2]" 1
35 1 30 HIS H 1 31 GLN H . . 3.120 2.205 1.875 2.726 . 0 0 "[ . 1 . 2]" 1
36 1 30 HIS H 1 30 HIS HB3 . . 3.500 2.685 2.440 2.915 . 0 0 "[ . 1 . 2]" 1
37 1 14 LYS HB3 1 15 PHE H . . 3.500 3.522 3.416 3.590 0.090 11 0 "[ . 1 . 2]" 1
38 1 14 LYS HG2 1 15 PHE H . . 4.350 4.123 4.026 4.209 . 0 0 "[ . 1 . 2]" 1
39 1 15 PHE H 1 15 PHE HB2 . . 3.870 3.921 3.905 3.939 0.069 15 0 "[ . 1 . 2]" 1
40 1 15 PHE H 1 15 PHE QD . . 3.310 2.878 2.747 3.011 . 0 0 "[ . 1 . 2]" 1
41 1 14 LYS HA 1 15 PHE H . . 2.620 2.142 2.140 2.148 . 0 0 "[ . 1 . 2]" 1
42 1 15 PHE H 1 15 PHE HB3 . . 3.750 3.384 3.338 3.433 . 0 0 "[ . 1 . 2]" 1
43 1 8 PRO HD3 1 9 GLU H . . 4.400 3.870 3.836 3.965 . 0 0 "[ . 1 . 2]" 1
44 1 9 GLU H 1 9 GLU QB . . 3.130 2.263 2.154 2.612 . 0 0 "[ . 1 . 2]" 1
45 1 8 PRO HD2 1 9 GLU H . . 3.420 2.702 2.647 2.877 . 0 0 "[ . 1 . 2]" 1
46 1 9 GLU H 1 9 GLU HG2 . . 3.800 3.782 2.066 4.280 0.480 4 0 "[ . 1 . 2]" 1
47 1 11 PHE HA 1 12 CYS H . . 2.500 2.545 2.309 2.645 0.145 5 0 "[ . 1 . 2]" 1
48 1 12 CYS H 1 12 CYS HB3 . . 3.550 2.949 2.831 3.194 . 0 0 "[ . 1 . 2]" 1
49 1 18 CYS HB3 1 19 ARG H . . 3.180 3.213 3.188 3.240 0.060 5 0 "[ . 1 . 2]" 1
50 1 19 ARG H 1 19 ARG HB3 . . 3.790 3.655 3.407 3.698 . 0 0 "[ . 1 . 2]" 1
51 1 18 CYS HA 1 19 ARG H . . 2.690 2.167 2.162 2.172 . 0 0 "[ . 1 . 2]" 1
52 1 18 CYS HB2 1 19 ARG H . . 4.080 4.009 3.971 4.040 . 0 0 "[ . 1 . 2]" 1
53 1 19 ARG H 1 19 ARG QD . . 4.570 3.598 1.948 4.318 . 0 0 "[ . 1 . 2]" 1
54 1 12 CYS HA 1 13 GLY H . . 2.620 2.607 2.379 2.671 0.051 17 0 "[ . 1 . 2]" 1
55 1 13 GLY H 1 14 LYS H . . 2.870 2.080 2.000 2.308 . 0 0 "[ . 1 . 2]" 1
56 1 12 CYS HB3 1 13 GLY H . . 3.900 3.563 3.468 3.863 . 0 0 "[ . 1 . 2]" 1
57 1 12 CYS HB2 1 13 GLY H . . 3.070 2.065 1.940 2.526 . 0 0 "[ . 1 . 2]" 1
58 1 65 ASN HB2 1 65 ASN HD21 . . 3.340 2.756 2.648 2.900 . 0 0 "[ . 1 . 2]" 1
59 1 61 THR HA 1 62 ASP H . . 2.490 2.339 2.319 2.371 . 0 0 "[ . 1 . 2]" 1
60 1 62 ASP H 1 62 ASP HB2 . . 2.730 2.483 2.240 2.782 0.052 16 0 "[ . 1 . 2]" 1
61 1 61 THR HB 1 62 ASP H . . 2.620 2.593 2.477 2.657 0.037 14 0 "[ . 1 . 2]" 1
62 1 62 ASP H 1 62 ASP HB3 . . 3.380 3.551 3.529 3.578 0.198 10 0 "[ . 1 . 2]" 1
63 1 61 THR MG 1 62 ASP H . . 3.500 3.282 3.146 3.406 . 0 0 "[ . 1 . 2]" 1
64 1 33 ARG H 1 33 ARG HG2 . . 4.200 3.467 2.172 4.488 0.288 10 0 "[ . 1 . 2]" 1
65 1 33 ARG H 1 33 ARG HB2 . . 3.440 2.649 2.156 3.936 0.496 20 0 "[ . 1 . 2]" 1
66 1 32 ARG H 1 33 ARG H . . 3.800 2.405 1.860 3.969 0.169 20 0 "[ . 1 . 2]" 1
67 1 33 ARG H 1 33 ARG HB3 . . 3.920 3.202 2.163 3.867 . 0 0 "[ . 1 . 2]" 1
68 1 33 ARG H 1 33 ARG HG3 . . 3.980 3.496 2.132 4.389 0.409 8 0 "[ . 1 . 2]" 1
69 1 1 MET HB3 1 2 LEU H . . 3.700 3.111 2.236 3.804 0.104 9 0 "[ . 1 . 2]" 1
70 1 1 MET HA 1 2 LEU H . . 2.400 2.372 2.292 2.491 0.091 7 0 "[ . 1 . 2]" 1
71 1 1 MET HB2 1 2 LEU H . . 3.790 3.141 2.400 3.799 0.009 20 0 "[ . 1 . 2]" 1
72 1 1 MET QG 1 2 LEU H . . 4.030 3.799 3.557 4.119 0.089 7 0 "[ . 1 . 2]" 1
73 1 46 THR H 1 46 THR HB . . 3.680 3.799 3.752 3.843 0.163 11 0 "[ . 1 . 2]" 1
74 1 45 ASP H 1 46 THR H . . 2.860 2.477 2.411 2.555 . 0 0 "[ . 1 . 2]" 1
75 1 46 THR H 1 46 THR MG . . 3.400 3.367 3.277 3.401 0.001 11 0 "[ . 1 . 2]" 1
76 1 45 ASP QB 1 46 THR H . . 3.120 3.135 3.113 3.166 0.046 12 0 "[ . 1 . 2]" 1
77 1 3 THR HA 1 4 CYS H . . 2.570 2.169 2.147 2.221 . 0 0 "[ . 1 . 2]" 1
78 1 4 CYS H 1 4 CYS HB2 . . 3.360 2.862 2.742 2.938 . 0 0 "[ . 1 . 2]" 1
79 1 65 ASN H 1 66 ARG H . . 3.660 2.797 2.535 3.062 . 0 0 "[ . 1 . 2]" 1
80 1 65 ASN H 1 65 ASN HB2 . . 3.880 3.607 3.572 3.643 . 0 0 "[ . 1 . 2]" 1
81 1 65 ASN H 1 65 ASN HB3 . . 3.320 2.959 2.895 3.004 . 0 0 "[ . 1 . 2]" 1
82 1 64 CYS HB3 1 65 ASN H . . 4.530 3.908 3.890 3.927 . 0 0 "[ . 1 . 2]" 1
83 1 26 PHE HA 1 27 LYS H . . 2.720 2.299 2.251 2.359 . 0 0 "[ . 1 . 2]" 1
84 1 27 LYS H 1 27 LYS QG . . 4.240 4.071 3.836 4.199 . 0 0 "[ . 1 . 2]" 1
85 1 27 LYS H 1 27 LYS QB . . 3.320 2.694 2.652 2.721 . 0 0 "[ . 1 . 2]" 1
86 1 26 PHE HB2 1 27 LYS H . . 3.330 2.752 2.611 2.876 . 0 0 "[ . 1 . 2]" 1
87 1 26 PHE QD 1 27 LYS H . . 3.940 3.421 3.059 3.732 . 0 0 "[ . 1 . 2]" 1
88 1 26 PHE HB3 1 27 LYS H . . 3.990 4.029 3.953 4.093 0.103 16 0 "[ . 1 . 2]" 1
89 1 63 LYS H 1 63 LYS HB2 . . 4.150 3.586 3.321 3.688 . 0 0 "[ . 1 . 2]" 1
90 1 62 ASP HB2 1 63 LYS H . . 4.520 4.412 4.253 4.538 0.018 13 0 "[ . 1 . 2]" 1
91 1 63 LYS H 1 63 LYS HA . . 2.720 2.278 2.276 2.280 . 0 0 "[ . 1 . 2]" 1
92 1 63 LYS H 1 63 LYS HG2 . . 3.510 3.402 3.116 3.877 0.367 12 0 "[ . 1 . 2]" 1
93 1 62 ASP HB3 1 63 LYS H . . 3.710 3.670 3.611 3.718 0.008 13 0 "[ . 1 . 2]" 1
94 1 62 ASP HA 1 63 LYS H . . 2.480 2.144 2.141 2.148 . 0 0 "[ . 1 . 2]" 1
95 1 63 LYS H 1 63 LYS HG3 . . 3.900 2.707 2.582 2.882 . 0 0 "[ . 1 . 2]" 1
96 1 39 TYR HB2 1 40 ILE H . . 4.020 3.786 3.433 4.071 0.051 1 0 "[ . 1 . 2]" 1
97 1 40 ILE H 1 40 ILE MG . . 4.080 3.848 3.803 3.914 . 0 0 "[ . 1 . 2]" 1
98 1 40 ILE H 1 40 ILE HG12 . . 3.770 2.746 2.336 3.517 . 0 0 "[ . 1 . 2]" 1
99 1 40 ILE H 1 40 ILE MD . . 4.060 3.596 3.300 4.038 . 0 0 "[ . 1 . 2]" 1
100 1 40 ILE H 1 40 ILE HB . . 3.330 2.640 2.543 2.783 . 0 0 "[ . 1 . 2]" 1
101 1 39 TYR QD 1 40 ILE H . . 4.140 3.468 3.032 3.708 . 0 0 "[ . 1 . 2]" 1
102 1 39 TYR HB3 1 40 ILE H . . 3.240 2.450 1.968 2.861 . 0 0 "[ . 1 . 2]" 1
103 1 40 ILE H 1 40 ILE HG13 . . 4.400 3.798 2.443 4.276 . 0 0 "[ . 1 . 2]" 1
104 1 39 TYR HA 1 40 ILE H . . 2.920 2.408 2.252 2.628 . 0 0 "[ . 1 . 2]" 1
105 1 14 LYS H 1 14 LYS HG3 . . 3.470 3.559 3.543 3.579 0.109 7 0 "[ . 1 . 2]" 1
106 1 14 LYS H 1 14 LYS HB3 . . 3.440 3.510 3.488 3.536 0.096 6 0 "[ . 1 . 2]" 1
107 1 14 LYS H 1 14 LYS HG2 . . 3.920 3.515 3.487 3.551 . 0 0 "[ . 1 . 2]" 1
108 1 14 LYS H 1 14 LYS HB2 . . 2.920 2.237 2.212 2.269 . 0 0 "[ . 1 . 2]" 1
109 1 16 GLN HG2 1 17 ILE H . . 3.880 2.874 1.946 3.972 0.092 5 0 "[ . 1 . 2]" 1
110 1 16 GLN HA 1 17 ILE H . . 2.500 2.388 2.325 2.474 . 0 0 "[ . 1 . 2]" 1
111 1 17 ILE H 1 17 ILE MD . . 4.210 3.830 3.761 3.907 . 0 0 "[ . 1 . 2]" 1
112 1 17 ILE H 1 17 ILE HB . . 2.780 2.442 2.433 2.463 . 0 0 "[ . 1 . 2]" 1
113 1 16 GLN HB2 1 17 ILE H . . 3.970 3.901 2.386 4.019 0.049 19 0 "[ . 1 . 2]" 1
114 1 17 ILE H 1 17 ILE HG13 . . 3.190 2.588 2.484 2.727 . 0 0 "[ . 1 . 2]" 1
115 1 16 GLN HG3 1 17 ILE H . . 3.960 2.564 1.967 3.961 0.001 1 0 "[ . 1 . 2]" 1
116 1 16 GLN HB3 1 17 ILE H . . 3.320 3.277 2.660 3.816 0.496 5 0 "[ . 1 . 2]" 1
117 1 17 ILE H 1 17 ILE MG . . 3.640 3.759 3.755 3.768 0.128 12 0 "[ . 1 . 2]" 1
118 1 17 ILE H 1 17 ILE HG12 . . 3.980 3.766 3.679 3.899 . 0 0 "[ . 1 . 2]" 1
119 1 20 ASN HA 1 21 GLY H . . 2.760 2.294 2.244 2.318 . 0 0 "[ . 1 . 2]" 1
120 1 21 GLY H 1 21 GLY HA3 . . 2.850 2.925 2.918 2.939 0.089 6 0 "[ . 1 . 2]" 1
121 1 20 ASN HB3 1 21 GLY H . . 3.660 3.313 2.704 4.015 0.355 1 0 "[ . 1 . 2]" 1
122 1 20 ASN HB2 1 21 GLY H . . 3.980 3.429 2.698 4.041 0.061 13 0 "[ . 1 . 2]" 1
123 1 21 GLY H 1 22 GLU H . . 3.130 2.793 2.680 2.901 . 0 0 "[ . 1 . 2]" 1
124 1 6 ASN H 1 7 CYS H . . 2.810 2.664 2.415 2.827 0.017 4 0 "[ . 1 . 2]" 1
125 1 7 CYS H 1 7 CYS HB3 . . 3.490 3.512 3.400 3.569 0.079 14 0 "[ . 1 . 2]" 1
126 1 7 CYS H 1 7 CYS HB2 . . 3.890 3.760 3.678 3.869 . 0 0 "[ . 1 . 2]" 1
127 1 6 ASN HA 1 7 CYS H . . 3.140 2.735 2.671 2.842 . 0 0 "[ . 1 . 2]" 1
128 1 59 CYS H 1 59 CYS HB3 . . 3.980 3.786 3.765 3.800 . 0 0 "[ . 1 . 2]" 1
129 1 58 CYS HB3 1 59 CYS H . . 3.440 2.935 2.829 3.034 . 0 0 "[ . 1 . 2]" 1
130 1 58 CYS HB2 1 59 CYS H . . 3.730 3.788 3.747 3.833 0.103 1 0 "[ . 1 . 2]" 1
131 1 59 CYS H 1 60 SER H . . 4.240 4.340 4.259 4.363 0.123 7 0 "[ . 1 . 2]" 1
132 1 58 CYS HA 1 59 CYS H . . 2.580 2.235 2.209 2.262 . 0 0 "[ . 1 . 2]" 1
133 1 32 ARG H 1 32 ARG HB3 . . 3.720 2.950 2.298 3.709 . 0 0 "[ . 1 . 2]" 1
134 1 31 GLN HB3 1 32 ARG H . . 3.820 3.650 2.721 4.121 0.301 7 0 "[ . 1 . 2]" 1
135 1 32 ARG H 1 32 ARG HB2 . . 3.400 2.971 2.203 3.793 0.393 19 0 "[ . 1 . 2]" 1
136 1 31 GLN HB2 1 32 ARG H . . 4.050 3.953 3.738 4.192 0.142 6 0 "[ . 1 . 2]" 1
137 1 31 GLN HA 1 32 ARG H . . 2.580 2.265 2.227 2.618 0.038 20 0 "[ . 1 . 2]" 1
138 1 32 ARG H 1 32 ARG QG . . 3.730 3.119 1.935 3.934 0.204 5 0 "[ . 1 . 2]" 1
139 1 31 GLN QG 1 32 ARG H . . 4.040 2.644 1.889 3.673 . 0 0 "[ . 1 . 2]" 1
140 1 40 ILE MG 1 41 ARG H . . 3.290 3.289 3.024 3.362 0.072 4 0 "[ . 1 . 2]" 1
141 1 41 ARG H 1 41 ARG HB2 . . 3.410 2.449 2.360 2.563 . 0 0 "[ . 1 . 2]" 1
142 1 40 ILE HA 1 41 ARG H . . 2.580 2.212 2.169 2.278 . 0 0 "[ . 1 . 2]" 1
143 1 41 ARG H 1 41 ARG HB3 . . 4.010 3.651 3.605 3.675 . 0 0 "[ . 1 . 2]" 1
144 1 55 MET H 1 55 MET HG2 . . 3.840 3.141 2.915 3.612 . 0 0 "[ . 1 . 2]" 1
145 1 54 GLU HA 1 55 MET H . . 3.130 3.292 3.237 3.364 0.234 16 0 "[ . 1 . 2]" 1
146 1 55 MET H 1 55 MET HA . . 2.920 2.286 2.280 2.292 . 0 0 "[ . 1 . 2]" 1
147 1 55 MET H 1 55 MET QB . . 3.310 3.130 3.085 3.164 . 0 0 "[ . 1 . 2]" 1
148 1 55 MET H 1 55 MET HG3 . . 3.890 3.442 3.004 3.713 . 0 0 "[ . 1 . 2]" 1
149 1 55 MET H 1 56 ILE H . . 3.540 2.968 2.852 3.226 . 0 0 "[ . 1 . 2]" 1
150 1 22 GLU HA 1 23 LYS H . . 2.720 2.257 2.156 2.325 . 0 0 "[ . 1 . 2]" 1
151 1 23 LYS H 1 23 LYS QG . . 3.470 2.883 2.479 3.256 . 0 0 "[ . 1 . 2]" 1
152 1 28 LYS QB 1 29 LEU H . . 3.740 2.433 2.128 3.677 . 0 0 "[ . 1 . 2]" 1
153 1 28 LYS HA 1 29 LEU H . . 2.520 2.433 2.174 2.539 0.019 16 0 "[ . 1 . 2]" 1
154 1 29 LEU H 1 29 LEU HB3 . . 3.020 2.539 2.277 2.840 . 0 0 "[ . 1 . 2]" 1
155 1 29 LEU H 1 29 LEU HB2 . . 2.950 2.563 2.245 2.859 . 0 0 "[ . 1 . 2]" 1
156 1 64 CYS H 1 65 ASN H . . 3.010 2.671 2.534 2.731 . 0 0 "[ . 1 . 2]" 1
157 1 63 LYS H 1 64 CYS H . . 3.060 2.805 2.768 2.847 . 0 0 "[ . 1 . 2]" 1
158 1 64 CYS H 1 64 CYS HB3 . . 2.890 2.297 2.258 2.356 . 0 0 "[ . 1 . 2]" 1
159 1 63 LYS HA 1 64 CYS H . . 3.340 2.790 2.731 2.830 . 0 0 "[ . 1 . 2]" 1
160 1 64 CYS H 1 64 CYS HB2 . . 3.640 3.551 3.536 3.574 . 0 0 "[ . 1 . 2]" 1
161 1 44 ALA HA 1 45 ASP H . . 2.640 2.501 2.417 2.650 0.010 11 0 "[ . 1 . 2]" 1
162 1 44 ALA MB 1 45 ASP H . . 2.790 2.228 1.923 2.344 . 0 0 "[ . 1 . 2]" 1
163 1 45 ASP H 1 45 ASP QB . . 2.720 2.779 2.747 2.804 0.084 5 0 "[ . 1 . 2]" 1
164 1 51 LYS H 1 51 LYS QG . . 3.700 2.667 1.923 3.720 0.020 20 0 "[ . 1 . 2]" 1
165 1 51 LYS H 1 54 GLU QB . . 3.600 3.273 2.649 3.612 0.012 6 0 "[ . 1 . 2]" 1
166 1 50 GLY HA3 1 51 LYS H . . 2.960 2.427 2.206 2.635 . 0 0 "[ . 1 . 2]" 1
167 1 51 LYS H 1 51 LYS HB3 . . 3.470 3.541 3.490 3.591 0.121 10 0 "[ . 1 . 2]" 1
168 1 51 LYS H 1 51 LYS HB2 . . 2.940 2.392 2.202 2.727 . 0 0 "[ . 1 . 2]" 1
169 1 50 GLY HA2 1 51 LYS H . . 3.060 2.719 2.491 3.014 . 0 0 "[ . 1 . 2]" 1
170 1 57 GLU H 1 57 GLU HB2 . . 4.050 2.737 2.218 2.960 . 0 0 "[ . 1 . 2]" 1
171 1 56 ILE HA 1 57 GLU H . . 3.140 2.170 2.140 2.221 . 0 0 "[ . 1 . 2]" 1
172 1 56 ILE MG 1 57 GLU H . . 3.880 3.028 2.686 3.337 . 0 0 "[ . 1 . 2]" 1
173 1 57 GLU H 1 57 GLU HB3 . . 4.010 2.703 2.477 3.533 . 0 0 "[ . 1 . 2]" 1
174 1 39 TYR H 1 39 TYR HB2 . . 4.080 2.646 2.393 2.839 . 0 0 "[ . 1 . 2]" 1
175 1 49 VAL HB 1 50 GLY H . . 3.660 3.668 3.657 3.679 0.019 13 0 "[ . 1 . 2]" 1
176 1 49 VAL HA 1 50 GLY H . . 2.470 2.298 2.294 2.303 . 0 0 "[ . 1 . 2]" 1
177 1 49 VAL QG 1 50 GLY H . . 3.170 2.018 1.907 2.081 . 0 0 "[ . 1 . 2]" 1
178 1 25 CYS H 1 25 CYS QB . . 3.530 2.729 2.660 2.804 . 0 0 "[ . 1 . 2]" 1
179 1 41 ARG HB3 1 41 ARG HE . . 4.190 4.173 4.012 4.255 0.065 10 0 "[ . 1 . 2]" 1
180 1 38 ARG HA 1 38 ARG HE . . 4.430 4.062 2.245 4.465 0.035 1 0 "[ . 1 . 2]" 1
181 1 59 CYS HB3 1 60 SER H . . 3.650 3.376 3.209 3.614 . 0 0 "[ . 1 . 2]" 1
182 1 60 SER H 1 60 SER HB2 . . 3.830 3.699 3.159 3.945 0.115 7 0 "[ . 1 . 2]" 1
183 1 59 CYS HA 1 60 SER H . . 2.720 2.477 2.287 2.615 . 0 0 "[ . 1 . 2]" 1
184 1 59 CYS HB2 1 60 SER H . . 3.030 2.326 2.027 2.802 . 0 0 "[ . 1 . 2]" 1
185 1 60 SER H 1 61 THR MG . . 3.720 3.469 3.220 3.725 0.005 16 0 "[ . 1 . 2]" 1
186 1 60 SER H 1 60 SER HB3 . . 3.270 3.173 2.654 3.974 0.704 10 1 "[ . + . 2]" 1
187 1 19 ARG HB3 1 20 ASN H . . 2.980 1.992 1.918 2.063 . 0 0 "[ . 1 . 2]" 1
188 1 19 ARG HA 1 20 ASN H . . 2.550 2.688 2.637 2.723 0.173 11 0 "[ . 1 . 2]" 1
189 1 19 ARG HB2 1 20 ASN H . . 3.520 3.009 2.759 3.547 0.027 8 0 "[ . 1 . 2]" 1
190 1 20 ASN H 1 20 ASN HB2 . . 2.950 2.981 2.311 3.597 0.647 4 7 "[ *+. * 1 ** * -]" 1
191 1 19 ARG QD 1 20 ASN H . . 5.000 4.272 3.557 4.685 . 0 0 "[ . 1 . 2]" 1
192 1 5 LEU H 1 5 LEU MD2 . . 4.030 3.762 3.588 3.971 . 0 0 "[ . 1 . 2]" 1
193 1 4 CYS HB3 1 5 LEU H . . 3.390 2.850 2.713 2.974 . 0 0 "[ . 1 . 2]" 1
194 1 5 LEU H 1 5 LEU MD1 . . 3.800 3.534 3.401 3.683 . 0 0 "[ . 1 . 2]" 1
195 1 4 CYS HB2 1 5 LEU H . . 3.960 3.759 3.673 3.894 . 0 0 "[ . 1 . 2]" 1
196 1 4 CYS HA 1 5 LEU H . . 2.800 2.260 2.218 2.298 . 0 0 "[ . 1 . 2]" 1
197 1 28 LYS H 1 28 LYS QB . . 3.720 2.734 2.274 3.060 . 0 0 "[ . 1 . 2]" 1
198 1 27 LYS QG 1 28 LYS H . . 3.670 3.181 2.916 3.420 . 0 0 "[ . 1 . 2]" 1
199 1 28 LYS H 1 28 LYS QG . . 4.180 2.653 1.919 4.086 . 0 0 "[ . 1 . 2]" 1
200 1 27 LYS HA 1 28 LYS H . . 2.790 2.163 2.143 2.197 . 0 0 "[ . 1 . 2]" 1
201 1 52 PRO HD2 1 53 TYR H . . 3.920 2.203 2.145 2.323 . 0 0 "[ . 1 . 2]" 1
202 1 52 PRO HA 1 53 TYR H . . 3.550 3.524 3.515 3.545 . 0 0 "[ . 1 . 2]" 1
203 1 53 TYR H 1 53 TYR HB2 . . 3.420 2.679 2.199 3.608 0.188 10 0 "[ . 1 . 2]" 1
204 1 52 PRO HB2 1 53 TYR H . . 3.920 3.159 2.746 3.373 . 0 0 "[ . 1 . 2]" 1
205 1 41 ARG HA 1 42 GLY H . . 2.780 2.220 2.184 2.250 . 0 0 "[ . 1 . 2]" 1
206 1 41 ARG HB3 1 42 GLY H . . 3.640 2.971 2.858 3.123 . 0 0 "[ . 1 . 2]" 1
207 1 2 LEU HA 1 3 THR H . . 3.290 2.296 2.245 2.319 . 0 0 "[ . 1 . 2]" 1
208 1 2 LEU QD 1 3 THR H . . 2.980 2.017 1.854 2.424 . 0 0 "[ . 1 . 2]" 1
209 1 22 GLU H 1 22 GLU QG . . 3.260 2.905 2.773 3.065 . 0 0 "[ . 1 . 2]" 1
210 1 47 CYS H 1 48 PRO HD3 . . 4.310 4.437 4.408 4.481 0.171 17 0 "[ . 1 . 2]" 1
211 1 46 THR HB 1 47 CYS H . . 2.880 2.447 2.217 2.792 . 0 0 "[ . 1 . 2]" 1
212 1 47 CYS H 1 47 CYS HB3 . . 2.910 2.849 2.645 2.951 0.041 17 0 "[ . 1 . 2]" 1
213 1 46 THR HA 1 47 CYS H . . 2.450 2.388 2.263 2.482 0.032 11 0 "[ . 1 . 2]" 1
214 1 46 THR MG 1 47 CYS H . . 3.500 3.353 3.309 3.479 . 0 0 "[ . 1 . 2]" 1
215 1 47 CYS H 1 47 CYS HB2 . . 2.730 2.256 2.183 2.425 . 0 0 "[ . 1 . 2]" 1
216 1 15 PHE HA 1 16 GLN H . . 2.710 2.471 2.421 2.504 . 0 0 "[ . 1 . 2]" 1
217 1 16 GLN H 1 16 GLN HB2 . . 3.750 3.069 2.701 3.922 0.172 5 0 "[ . 1 . 2]" 1
218 1 15 PHE HB2 1 16 GLN H . . 2.970 2.297 2.231 2.391 . 0 0 "[ . 1 . 2]" 1
219 1 15 PHE QD 1 16 GLN H . . 3.960 3.189 2.997 3.382 . 0 0 "[ . 1 . 2]" 1
220 1 16 GLN H 1 16 GLN HB3 . . 3.900 3.138 2.985 3.764 . 0 0 "[ . 1 . 2]" 1
221 1 15 PHE HB3 1 16 GLN H . . 3.710 3.688 3.639 3.726 0.016 12 0 "[ . 1 . 2]" 1
222 1 31 GLN H 1 31 GLN HB3 . . 3.630 3.208 2.782 3.806 0.176 12 0 "[ . 1 . 2]" 1
223 1 31 GLN H 1 32 ARG H . . 4.160 4.284 4.201 4.360 0.200 20 0 "[ . 1 . 2]" 1
224 1 31 GLN H 1 31 GLN HB2 . . 3.390 3.338 2.763 3.683 0.293 13 0 "[ . 1 . 2]" 1
225 1 30 HIS HA 1 31 GLN H . . 3.140 3.456 3.290 3.571 0.431 7 0 "[ . 1 . 2]" 1
226 1 31 GLN H 1 31 GLN QG . . 3.910 3.972 3.685 4.275 0.365 20 0 "[ . 1 . 2]" 1
227 1 30 HIS HB3 1 31 GLN H . . 3.450 2.799 1.919 3.489 0.039 15 0 "[ . 1 . 2]" 1
228 1 35 LEU H 1 35 LEU QD . . 3.590 2.756 1.869 3.098 . 0 0 "[ . 1 . 2]" 1
229 1 34 ALA MB 1 35 LEU H . . 3.170 2.716 2.037 3.478 0.308 1 0 "[ . 1 . 2]" 1
230 1 35 LEU H 1 35 LEU HB3 . . 3.140 2.435 2.235 2.787 . 0 0 "[ . 1 . 2]" 1
231 1 61 THR H 1 61 THR HB . . 3.820 3.770 3.655 3.854 0.034 5 0 "[ . 1 . 2]" 1
232 1 60 SER HA 1 61 THR H . . 3.350 2.519 2.475 2.592 . 0 0 "[ . 1 . 2]" 1
233 1 60 SER H 1 61 THR H . . 2.990 3.075 3.007 3.151 0.161 16 0 "[ . 1 . 2]" 1
234 1 61 THR H 1 61 THR MG . . 3.300 3.433 3.366 3.518 0.218 19 0 "[ . 1 . 2]" 1
235 1 42 GLY HA2 1 43 CYS H . . 3.180 2.559 2.432 2.660 . 0 0 "[ . 1 . 2]" 1
236 1 43 CYS H 1 43 CYS HB2 . . 2.950 2.554 2.270 2.656 . 0 0 "[ . 1 . 2]" 1
237 1 43 CYS H 1 43 CYS HB3 . . 3.730 3.646 3.506 3.676 . 0 0 "[ . 1 . 2]" 1
238 1 42 GLY HA3 1 43 CYS H . . 2.810 2.568 2.470 2.702 . 0 0 "[ . 1 . 2]" 1
239 1 43 CYS HA 1 44 ALA H . . 2.960 2.383 2.324 2.445 . 0 0 "[ . 1 . 2]" 1
240 1 43 CYS HB2 1 44 ALA H . . 4.420 3.568 3.372 3.978 . 0 0 "[ . 1 . 2]" 1
241 1 44 ALA H 1 44 ALA MB . . 3.060 2.785 2.730 2.849 . 0 0 "[ . 1 . 2]" 1
242 1 43 CYS HB3 1 44 ALA H . . 3.460 2.517 2.385 2.648 . 0 0 "[ . 1 . 2]" 1
243 1 18 CYS H 1 18 CYS HB3 . . 3.700 3.619 3.614 3.621 . 0 0 "[ . 1 . 2]" 1
244 1 17 ILE HB 1 18 CYS H . . 4.320 4.322 4.299 4.354 0.034 16 0 "[ . 1 . 2]" 1
245 1 17 ILE HA 1 18 CYS H . . 2.410 2.139 2.139 2.140 . 0 0 "[ . 1 . 2]" 1
246 1 18 CYS H 1 18 CYS HB2 . . 3.000 2.648 2.614 2.701 . 0 0 "[ . 1 . 2]" 1
247 1 17 ILE MG 1 18 CYS H . . 2.970 2.820 2.579 2.888 . 0 0 "[ . 1 . 2]" 1
248 1 17 ILE HG12 1 18 CYS H . . 4.290 4.341 4.327 4.349 0.059 11 0 "[ . 1 . 2]" 1
249 1 56 ILE H 1 56 ILE MD . . 4.170 3.549 3.359 3.714 . 0 0 "[ . 1 . 2]" 1
250 1 55 MET HA 1 56 ILE H . . 2.810 2.686 2.435 2.800 . 0 0 "[ . 1 . 2]" 1
251 1 55 MET QB 1 56 ILE H . . 3.780 3.877 3.849 3.913 0.133 17 0 "[ . 1 . 2]" 1
252 1 36 SER H 1 36 SER QB . . 3.240 2.620 2.218 3.174 . 0 0 "[ . 1 . 2]" 1
253 1 35 LEU HA 1 36 SER H . . 3.510 3.506 3.484 3.567 0.057 17 0 "[ . 1 . 2]" 1
254 1 35 LEU HB2 1 36 SER H . . 4.030 3.911 3.130 4.085 0.055 1 0 "[ . 1 . 2]" 1
255 1 35 LEU HB3 1 36 SER H . . 3.870 3.867 3.827 3.958 0.088 3 0 "[ . 1 . 2]" 1
256 1 35 LEU H 1 36 SER H . . 3.170 2.623 1.969 2.950 . 0 0 "[ . 1 . 2]" 1
257 1 48 PRO HB3 1 49 VAL H . . 4.030 3.834 3.453 4.042 0.012 6 0 "[ . 1 . 2]" 1
258 1 49 VAL H 1 49 VAL HB . . 3.010 2.648 2.632 2.662 . 0 0 "[ . 1 . 2]" 1
259 1 48 PRO HA 1 49 VAL H . . 2.670 2.212 2.152 2.401 . 0 0 "[ . 1 . 2]" 1
260 1 48 PRO HB2 1 49 VAL H . . 4.030 3.266 2.612 3.593 . 0 0 "[ . 1 . 2]" 1
261 1 49 VAL H 1 49 VAL QG . . 2.960 2.168 1.970 2.436 . 0 0 "[ . 1 . 2]" 1
262 1 10 MET H 1 11 PHE H . . 3.230 2.744 2.598 2.963 . 0 0 "[ . 1 . 2]" 1
263 1 10 MET H 1 10 MET HB2 . . 2.810 2.273 2.172 2.361 . 0 0 "[ . 1 . 2]" 1
264 1 9 GLU HA 1 10 MET H . . 2.750 2.307 2.207 2.503 . 0 0 "[ . 1 . 2]" 1
265 1 28 LYS HA 1 57 GLU H . . 4.580 3.287 3.016 3.545 . 0 0 "[ . 1 . 2]" 1
266 1 2 LEU QD 1 61 THR H . . 3.800 2.630 2.521 2.838 . 0 0 "[ . 1 . 2]" 1
267 1 61 THR H 1 64 CYS HB3 . . 3.380 1.995 1.949 2.080 . 0 0 "[ . 1 . 2]" 1
268 1 61 THR H 1 64 CYS HB2 . . 3.970 3.304 3.244 3.410 . 0 0 "[ . 1 . 2]" 1
269 1 26 PHE QE 1 43 CYS H . . 3.860 3.340 2.830 3.805 . 0 0 "[ . 1 . 2]" 1
270 1 22 GLU QB 1 44 ALA H . . 3.490 2.234 2.064 2.362 . 0 0 "[ . 1 . 2]" 1
271 1 25 CYS HA 1 44 ALA H . . 4.000 3.111 2.969 3.274 . 0 0 "[ . 1 . 2]" 1
272 1 22 GLU QG 1 44 ALA H . . 4.320 4.049 3.831 4.132 . 0 0 "[ . 1 . 2]" 1
273 1 26 PHE QD 1 44 ALA H . . 3.920 3.934 3.905 3.969 0.049 16 0 "[ . 1 . 2]" 1
274 1 28 LYS H 1 39 TYR QD . . 3.970 3.976 3.643 4.046 0.076 1 0 "[ . 1 . 2]" 1
275 1 28 LYS H 1 40 ILE H . . 3.240 2.914 2.641 3.092 . 0 0 "[ . 1 . 2]" 1
276 1 28 LYS H 1 41 ARG HA . . 3.990 4.058 4.007 4.156 0.166 20 0 "[ . 1 . 2]" 1
277 1 28 LYS H 1 39 TYR HB3 . . 4.070 3.991 3.747 4.118 0.048 11 0 "[ . 1 . 2]" 1
278 1 6 ASN H 1 15 PHE HB2 . . 4.310 4.333 4.237 4.386 0.076 17 0 "[ . 1 . 2]" 1
279 1 6 ASN H 1 41 ARG QD . . 4.440 4.317 4.074 4.457 0.017 7 0 "[ . 1 . 2]" 1
280 1 6 ASN H 1 14 LYS H . . 4.620 4.683 4.641 4.749 0.129 11 0 "[ . 1 . 2]" 1
281 1 6 ASN H 1 15 PHE HB3 . . 4.110 3.623 3.515 3.755 . 0 0 "[ . 1 . 2]" 1
282 1 6 ASN H 1 15 PHE HA . . 2.760 2.338 2.207 2.516 . 0 0 "[ . 1 . 2]" 1
283 1 26 PHE H 1 65 ASN HD21 . . 3.550 3.135 2.869 3.259 . 0 0 "[ . 1 . 2]" 1
284 1 26 PHE H 1 65 ASN HD22 . . 4.150 4.173 4.146 4.235 0.085 19 0 "[ . 1 . 2]" 1
285 1 26 PHE H 1 41 ARG HA . . 4.370 4.407 4.362 4.447 0.077 8 0 "[ . 1 . 2]" 1
286 1 26 PHE H 1 43 CYS HA . . 4.340 3.701 3.532 3.904 . 0 0 "[ . 1 . 2]" 1
287 1 9 GLU H 1 12 CYS HB3 . . 3.790 3.753 3.650 4.007 0.217 13 0 "[ . 1 . 2]" 1
288 1 5 LEU QB 1 65 ASN HD21 . . 3.860 3.739 3.555 3.911 0.051 19 0 "[ . 1 . 2]" 1
289 1 41 ARG QD 1 65 ASN HD21 . . 4.210 4.052 3.468 4.228 0.018 5 0 "[ . 1 . 2]" 1
290 1 41 ARG HA 1 65 ASN HD21 . . 4.010 3.363 3.194 3.610 . 0 0 "[ . 1 . 2]" 1
291 1 41 ARG HB3 1 65 ASN HD21 . . 3.530 2.937 2.615 3.241 . 0 0 "[ . 1 . 2]" 1
292 1 25 CYS QB 1 65 ASN HD21 . . 4.010 2.850 2.548 3.108 . 0 0 "[ . 1 . 2]" 1
293 1 2 LEU QB 1 18 CYS H . . 4.100 3.913 3.766 4.034 . 0 0 "[ . 1 . 2]" 1
294 1 2 LEU H 1 18 CYS H . . 3.680 3.683 3.609 3.733 0.053 8 0 "[ . 1 . 2]" 1
295 1 3 THR HA 1 18 CYS H . . 2.960 2.958 2.723 3.019 0.059 15 0 "[ . 1 . 2]" 1
296 1 2 LEU QD 1 62 ASP H . . 3.000 3.053 3.029 3.082 0.082 3 0 "[ . 1 . 2]" 1
297 1 5 LEU MD1 1 66 ARG H . . 3.550 3.114 2.637 3.363 . 0 0 "[ . 1 . 2]" 1
298 1 4 CYS HB3 1 65 ASN HD22 . . 3.560 2.458 2.157 2.686 . 0 0 "[ . 1 . 2]" 1
299 1 5 LEU QB 1 65 ASN HD22 . . 3.630 2.760 2.524 2.983 . 0 0 "[ . 1 . 2]" 1
300 1 41 ARG QD 1 65 ASN HD22 . . 4.360 3.878 3.223 4.150 . 0 0 "[ . 1 . 2]" 1
301 1 41 ARG HB3 1 65 ASN HD22 . . 3.440 2.905 2.472 3.268 . 0 0 "[ . 1 . 2]" 1
302 1 25 CYS QB 1 65 ASN HD22 . . 4.220 2.958 2.832 3.095 . 0 0 "[ . 1 . 2]" 1
303 1 4 CYS H 1 15 PHE HB2 . . 3.880 3.595 3.255 3.834 . 0 0 "[ . 1 . 2]" 1
304 1 4 CYS H 1 17 ILE HA . . 3.720 3.514 3.342 3.737 0.017 11 0 "[ . 1 . 2]" 1
305 1 4 CYS H 1 15 PHE QD . . 4.130 4.053 3.903 4.159 0.029 13 0 "[ . 1 . 2]" 1
306 1 4 CYS H 1 16 GLN H . . 3.380 3.100 2.810 3.205 . 0 0 "[ . 1 . 2]" 1
307 1 25 CYS QB 1 65 ASN H . . 3.750 3.812 3.491 3.883 0.133 18 0 "[ . 1 . 2]" 1
308 1 5 LEU MD1 1 65 ASN H . . 3.640 3.634 3.509 3.683 0.043 13 0 "[ . 1 . 2]" 1
309 1 2 LEU QD 1 63 LYS H . . 3.650 3.615 3.529 3.635 . 0 0 "[ . 1 . 2]" 1
310 1 4 CYS HA 1 63 LYS H . . 3.210 3.113 2.842 3.248 0.038 16 0 "[ . 1 . 2]" 1
311 1 29 LEU HA 1 40 ILE H . . 4.280 3.763 3.553 4.004 . 0 0 "[ . 1 . 2]" 1
312 1 28 LYS QB 1 40 ILE H . . 4.370 4.223 3.442 4.616 0.246 12 0 "[ . 1 . 2]" 1
313 1 7 CYS HB3 1 14 LYS H . . 3.710 3.552 3.395 3.642 . 0 0 "[ . 1 . 2]" 1
314 1 5 LEU MD2 1 14 LYS H . . 3.540 3.537 3.450 3.604 0.064 12 0 "[ . 1 . 2]" 1
315 1 7 CYS HB2 1 14 LYS H . . 4.150 4.249 4.171 4.324 0.174 6 0 "[ . 1 . 2]" 1
316 1 30 HIS H 1 39 TYR HA . . 3.270 2.560 1.974 3.336 0.066 7 0 "[ . 1 . 2]" 1
317 1 7 CYS H 1 41 ARG HB2 . . 3.290 2.717 2.367 3.184 . 0 0 "[ . 1 . 2]" 1
318 1 7 CYS H 1 41 ARG QD . . 3.550 2.881 2.431 3.124 . 0 0 "[ . 1 . 2]" 1
319 1 7 CYS H 1 41 ARG HB3 . . 3.690 3.709 3.598 3.757 0.067 13 0 "[ . 1 . 2]" 1
320 1 26 PHE HA 1 59 CYS H . . 3.730 3.838 3.801 3.916 0.186 14 0 "[ . 1 . 2]" 1
321 1 29 LEU H 1 55 MET H . . 4.590 4.693 4.632 4.772 0.182 5 0 "[ . 1 . 2]" 1
322 1 23 LYS H 1 45 ASP HA . . 3.020 3.011 2.849 3.095 0.075 14 0 "[ . 1 . 2]" 1
323 1 2 LEU H 1 19 ARG HA . . 4.510 4.569 4.534 4.622 0.112 8 0 "[ . 1 . 2]" 1
324 1 2 LEU H 1 18 CYS HB2 . . 4.160 3.449 3.123 3.702 . 0 0 "[ . 1 . 2]" 1
325 1 2 LEU H 1 17 ILE MG . . 3.980 3.244 3.008 3.582 . 0 0 "[ . 1 . 2]" 1
326 1 61 THR H 1 64 CYS H . . 3.390 3.553 3.483 3.602 0.212 15 0 "[ . 1 . 2]" 1
327 1 4 CYS HA 1 64 CYS H . . 4.220 3.950 3.711 4.146 . 0 0 "[ . 1 . 2]" 1
328 1 22 GLU QG 1 45 ASP H . . 3.820 3.529 3.338 3.728 . 0 0 "[ . 1 . 2]" 1
329 1 51 LYS H 1 54 GLU HG3 . . 3.800 2.962 1.951 4.623 0.823 5 2 "[ + -1 . 2]" 1
330 1 26 PHE QE 1 42 GLY H . . 4.120 3.917 3.783 4.139 0.019 11 0 "[ . 1 . 2]" 1
331 1 26 PHE H 1 42 GLY H . . 3.230 2.948 2.886 2.989 . 0 0 "[ . 1 . 2]" 1
332 1 42 GLY H 1 65 ASN HD21 . . 3.090 2.826 2.489 2.993 . 0 0 "[ . 1 . 2]" 1
333 1 27 LYS HA 1 42 GLY H . . 4.100 4.123 4.073 4.170 0.070 6 0 "[ . 1 . 2]" 1
334 1 42 GLY H 1 65 ASN HD22 . . 3.450 3.457 3.421 3.478 0.028 11 0 "[ . 1 . 2]" 1
335 1 26 PHE QD 1 42 GLY H . . 4.090 3.834 3.702 4.015 . 0 0 "[ . 1 . 2]" 1
336 1 50 GLY H 1 56 ILE MD . . 3.280 3.251 3.127 3.318 0.038 8 0 "[ . 1 . 2]" 1
337 1 25 CYS H 1 60 SER HA . . 3.500 2.810 2.639 2.896 . 0 0 "[ . 1 . 2]" 1
338 1 25 CYS H 1 59 CYS H . . 3.150 3.285 3.222 3.338 0.188 6 0 "[ . 1 . 2]" 1
339 1 5 LEU QB 1 41 ARG HE . . 4.010 3.375 2.863 4.068 0.058 19 0 "[ . 1 . 2]" 1
340 1 41 ARG HE 1 66 ARG HA . . 3.430 3.445 3.281 3.498 0.068 18 0 "[ . 1 . 2]" 1
341 1 27 LYS QD 1 41 ARG HE . . 4.080 3.138 1.936 3.951 . 0 0 "[ . 1 . 2]" 1
342 1 5 LEU MD1 1 41 ARG HE . . 3.550 2.505 1.905 3.532 . 0 0 "[ . 1 . 2]" 1
343 1 5 LEU H 1 63 LYS HA . . 3.320 3.160 2.966 3.302 . 0 0 "[ . 1 . 2]" 1
344 1 5 LEU H 1 41 ARG QD . . 4.460 4.268 3.855 4.480 0.020 12 0 "[ . 1 . 2]" 1
345 1 5 LEU H 1 65 ASN HD21 . . 3.720 3.695 3.589 3.767 0.047 11 0 "[ . 1 . 2]" 1
346 1 5 LEU H 1 65 ASN HD22 . . 3.080 2.053 1.945 2.135 . 0 0 "[ . 1 . 2]" 1
347 1 3 THR H 1 62 ASP HA . . 3.210 2.894 2.776 3.163 . 0 0 "[ . 1 . 2]" 1
348 1 3 THR H 1 63 LYS H . . 4.060 3.997 3.818 4.138 0.078 19 0 "[ . 1 . 2]" 1
349 1 27 LYS H 1 57 GLU H . . 3.320 2.811 2.533 2.983 . 0 0 "[ . 1 . 2]" 1
350 1 27 LYS H 1 57 GLU HB3 . . 3.900 3.162 2.570 3.936 0.036 9 0 "[ . 1 . 2]" 1
351 1 27 LYS H 1 58 CYS HA . . 4.290 4.020 3.845 4.174 . 0 0 "[ . 1 . 2]" 1
352 1 27 LYS H 1 56 ILE MG . . 3.840 3.786 3.663 3.882 0.042 5 0 "[ . 1 . 2]" 1
353 1 29 LEU H 1 56 ILE HA . . 4.190 4.249 4.187 4.297 0.107 4 0 "[ . 1 . 2]" 1
354 1 29 LEU H 1 55 MET QB . . 3.840 2.822 2.581 3.112 . 0 0 "[ . 1 . 2]" 1
355 1 26 PHE QD 1 56 ILE MG . . 3.490 3.488 3.417 3.517 0.027 17 0 "[ . 1 . 2]" 1
356 1 48 PRO HD2 1 56 ILE MG . . 3.090 3.155 3.129 3.185 0.095 3 0 "[ . 1 . 2]" 1
357 1 56 ILE HA 1 56 ILE MG . . 3.090 2.246 2.127 2.364 . 0 0 "[ . 1 . 2]" 1
358 1 28 LYS QG 1 56 ILE HA . . 3.880 3.337 1.935 4.037 0.157 6 0 "[ . 1 . 2]" 1
359 1 56 ILE HA 1 56 ILE QG . . 3.380 2.497 2.443 2.604 . 0 0 "[ . 1 . 2]" 1
360 1 28 LYS HA 1 56 ILE HA . . 3.030 2.555 2.439 2.697 . 0 0 "[ . 1 . 2]" 1
361 1 14 LYS HA 1 14 LYS HG2 . . 3.170 2.172 2.151 2.199 . 0 0 "[ . 1 . 2]" 1
362 1 14 LYS HA 1 14 LYS QD . . 3.040 3.116 3.093 3.141 0.101 12 0 "[ . 1 . 2]" 1
363 1 14 LYS HA 1 14 LYS HG3 . . 3.370 3.467 3.450 3.491 0.121 6 0 "[ . 1 . 2]" 1
364 1 14 LYS HA 1 15 PHE QD . . 3.550 3.524 3.435 3.574 0.024 15 0 "[ . 1 . 2]" 1
365 1 66 ARG HA 1 66 ARG QG . . 2.950 2.457 2.321 2.545 . 0 0 "[ . 1 . 2]" 1
366 1 29 LEU QD 1 39 TYR QE . . 3.500 2.671 2.263 3.216 . 0 0 "[ . 1 . 2]" 1
367 1 29 LEU QD 1 39 TYR QD . . 3.940 3.364 2.912 3.828 . 0 0 "[ . 1 . 2]" 1
368 1 47 CYS HA 1 48 PRO HD2 . . 2.710 1.928 1.922 1.937 . 0 0 "[ . 1 . 2]" 1
369 1 47 CYS HA 1 48 PRO HD3 . . 2.580 2.401 2.377 2.416 . 0 0 "[ . 1 . 2]" 1
370 1 4 CYS HA 1 63 LYS HA . . 3.140 2.894 2.722 3.097 . 0 0 "[ . 1 . 2]" 1
371 1 53 TYR HA 1 53 TYR QD . . 4.110 2.810 2.133 3.730 . 0 0 "[ . 1 . 2]" 1
372 1 54 GLU HA 1 54 GLU HG2 . . 2.910 2.446 2.134 3.658 0.748 5 2 "[ + -1 . 2]" 1
373 1 3 THR HA 1 17 ILE HA . . 2.850 2.413 2.277 2.605 . 0 0 "[ . 1 . 2]" 1
374 1 17 ILE HA 1 17 ILE MG . . 2.730 2.430 2.391 2.443 . 0 0 "[ . 1 . 2]" 1
375 1 17 ILE HA 1 17 ILE HG12 . . 2.560 2.469 2.460 2.500 . 0 0 "[ . 1 . 2]" 1
376 1 27 LYS QB 1 65 ASN HB2 . . 2.830 1.996 1.937 2.203 . 0 0 "[ . 1 . 2]" 1
377 1 7 CYS HB3 1 14 LYS HB2 . . 2.650 1.962 1.934 2.007 . 0 0 "[ . 1 . 2]" 1
378 1 2 LEU QD 1 23 LYS HA . . 2.980 2.981 2.904 3.004 0.024 6 0 "[ . 1 . 2]" 1
379 1 23 LYS HA 1 23 LYS QG . . 3.980 2.384 2.220 2.909 . 0 0 "[ . 1 . 2]" 1
380 1 51 LYS HB3 1 52 PRO HD2 . . 2.680 2.047 1.960 2.205 . 0 0 "[ . 1 . 2]" 1
381 1 22 GLU QB 1 43 CYS HB3 . . 3.050 2.278 2.096 2.396 . 0 0 "[ . 1 . 2]" 1
382 1 5 LEU MD2 1 63 LYS HA . . 3.970 3.984 3.851 4.051 0.081 19 0 "[ . 1 . 2]" 1
383 1 5 LEU MD2 1 15 PHE HB3 . . 2.880 1.934 1.895 1.962 . 0 0 "[ . 1 . 2]" 1
384 1 5 LEU MD2 1 15 PHE QD . . 3.570 2.894 2.634 3.169 . 0 0 "[ . 1 . 2]" 1
385 1 25 CYS HA 1 43 CYS HA . . 2.950 2.216 1.978 2.467 . 0 0 "[ . 1 . 2]" 1
386 1 15 PHE QD 1 16 GLN HA . . 3.610 3.483 3.392 3.606 . 0 0 "[ . 1 . 2]" 1
387 1 2 LEU QB 1 2 LEU QD . . 2.470 1.910 1.807 1.936 . 0 0 "[ . 1 . 2]" 1
388 1 49 VAL HA 1 56 ILE MD . . 3.830 3.824 3.710 3.862 0.032 1 0 "[ . 1 . 2]" 1
389 1 28 LYS QE 1 56 ILE MD . . 2.970 2.545 2.120 2.974 0.004 8 0 "[ . 1 . 2]" 1
390 1 50 GLY HA3 1 56 ILE MD . . 3.070 1.978 1.893 2.076 . 0 0 "[ . 1 . 2]" 1
391 1 54 GLU QB 1 56 ILE MD . . 2.850 2.448 2.022 2.865 0.015 11 0 "[ . 1 . 2]" 1
392 1 39 TYR HA 1 39 TYR QD . . 3.220 3.046 2.868 3.120 . 0 0 "[ . 1 . 2]" 1
393 1 63 LYS HA 1 63 LYS HG2 . . 3.320 2.705 2.518 2.813 . 0 0 "[ . 1 . 2]" 1
394 1 26 PHE QE 1 42 GLY HA3 . . 4.500 2.730 2.398 3.098 . 0 0 "[ . 1 . 2]" 1
395 1 49 VAL HA 1 49 VAL QG . . 2.670 2.051 2.032 2.081 . 0 0 "[ . 1 . 2]" 1
396 1 22 GLU HA 1 45 ASP HA . . 3.110 2.142 1.979 2.343 . 0 0 "[ . 1 . 2]" 1
397 1 29 LEU HB2 1 39 TYR QE . . 2.990 2.919 2.460 3.137 0.147 17 0 "[ . 1 . 2]" 1
398 1 22 GLU HA 1 22 GLU QG . . 3.220 2.508 2.425 2.582 . 0 0 "[ . 1 . 2]" 1
399 1 27 LYS HA 1 41 ARG HA . . 3.140 2.552 2.491 2.650 . 0 0 "[ . 1 . 2]" 1
400 1 26 PHE QE 1 40 ILE HB . . 3.230 3.121 2.848 3.255 0.025 6 0 "[ . 1 . 2]" 1
401 1 10 MET HA 1 10 MET QG . . 2.960 2.237 2.089 2.474 . 0 0 "[ . 1 . 2]" 1
402 1 19 ARG HA 1 19 ARG HG3 . . 3.330 2.943 2.059 3.837 0.507 2 1 "[ + . 1 . 2]" 1
403 1 15 PHE HA 1 15 PHE QD . . 3.920 3.723 3.718 3.728 . 0 0 "[ . 1 . 2]" 1
404 1 5 LEU MD2 1 15 PHE HB2 . . 3.280 3.229 3.094 3.291 0.011 20 0 "[ . 1 . 2]" 1
405 1 9 GLU QB 1 9 GLU HG3 . . 2.560 2.404 2.153 2.525 . 0 0 "[ . 1 . 2]" 1
406 1 9 GLU QB 1 12 CYS HB2 . . 3.320 3.270 3.110 3.480 0.160 14 0 "[ . 1 . 2]" 1
407 1 57 GLU HA 1 57 GLU HG3 . . 3.590 2.661 2.140 3.174 . 0 0 "[ . 1 . 2]" 1
408 1 18 CYS HB3 1 22 GLU QB . . 2.730 2.612 2.468 2.684 . 0 0 "[ . 1 . 2]" 1
409 1 5 LEU MD1 1 63 LYS HA . . 3.590 3.493 2.838 3.617 0.027 18 0 "[ . 1 . 2]" 1
410 1 5 LEU MD1 1 66 ARG HA . . 2.480 1.942 1.894 1.995 . 0 0 "[ . 1 . 2]" 1
411 1 9 GLU HA 1 9 GLU HG2 . . 3.040 2.973 2.345 3.557 0.517 1 1 "[+ . 1 . 2]" 1
412 1 2 LEU HA 1 2 LEU QD . . 2.620 2.151 2.014 2.705 0.085 15 0 "[ . 1 . 2]" 1
413 1 51 LYS HB3 1 52 PRO HD3 . . 3.030 2.973 2.650 3.076 0.046 9 0 "[ . 1 . 2]" 1
414 1 1 MET QG 1 17 ILE MG . . 2.740 2.533 2.073 2.751 0.011 7 0 "[ . 1 . 2]" 1
415 1 61 THR HA 1 61 THR MG . . 2.820 2.229 2.203 2.260 . 0 0 "[ . 1 . 2]" 1
416 1 2 LEU QD 1 61 THR HA . . 3.090 2.424 2.308 2.677 . 0 0 "[ . 1 . 2]" 1
417 1 26 PHE HA 1 58 CYS HA . . 2.800 2.563 2.445 2.643 . 0 0 "[ . 1 . 2]" 1
418 1 2 LEU QD 1 60 SER HA . . 3.040 1.969 1.930 2.185 . 0 0 "[ . 1 . 2]" 1
419 1 38 ARG HA 1 38 ARG QD . . 3.190 2.610 1.995 3.187 . 0 0 "[ . 1 . 2]" 1
420 1 63 LYS HA 1 63 LYS HG3 . . 2.950 3.105 2.749 3.305 0.355 15 0 "[ . 1 . 2]" 1
421 1 7 CYS HA 1 8 PRO HD3 . . 2.610 2.273 2.252 2.352 . 0 0 "[ . 1 . 2]" 1
422 1 2 LEU QD 1 62 ASP HA . . 2.960 2.694 2.600 2.774 . 0 0 "[ . 1 . 2]" 1
423 1 7 CYS HA 1 8 PRO HD2 . . 2.950 2.180 1.953 2.310 . 0 0 "[ . 1 . 2]" 1
424 1 7 CYS HB3 1 14 LYS HB3 . . 2.990 3.018 2.975 3.076 0.086 12 0 "[ . 1 . 2]" 1
425 1 29 LEU HA 1 39 TYR QE . . 3.680 3.273 2.933 3.529 . 0 0 "[ . 1 . 2]" 1
426 1 29 LEU HA 1 29 LEU QD . . 3.050 2.353 1.895 2.948 . 0 0 "[ . 1 . 2]" 1
427 1 29 LEU HA 1 39 TYR HA . . 3.220 2.598 2.122 3.065 . 0 0 "[ . 1 . 2]" 1
428 1 29 LEU HA 1 39 TYR QD . . 2.840 2.702 2.472 2.861 0.021 17 0 "[ . 1 . 2]" 1
429 1 40 ILE HA 1 40 ILE HG12 . . 3.290 3.034 2.435 3.226 . 0 0 "[ . 1 . 2]" 1
430 1 40 ILE HA 1 40 ILE MD . . 3.490 2.293 1.956 3.728 0.238 14 0 "[ . 1 . 2]" 1
431 1 40 ILE HA 1 40 ILE MG . . 3.010 2.310 2.187 2.402 . 0 0 "[ . 1 . 2]" 1
432 1 32 ARG HA 1 32 ARG QG . . 3.110 2.669 2.140 3.334 0.224 1 0 "[ . 1 . 2]" 1
433 1 45 ASP QB 1 46 THR MG . . 3.050 3.080 3.070 3.086 0.036 3 0 "[ . 1 . 2]" 1
434 1 5 LEU HG 1 63 LYS HA . . 3.110 2.709 2.518 2.871 . 0 0 "[ . 1 . 2]" 1
435 1 51 LYS HA 1 51 LYS QD . . 3.320 2.339 1.984 2.879 . 0 0 "[ . 1 . 2]" 1
436 1 26 PHE QE 1 40 ILE MG . . 2.820 2.135 1.903 2.669 . 0 0 "[ . 1 . 2]" 1
437 1 26 PHE HZ 1 40 ILE MG . . 2.870 2.762 2.616 2.881 0.011 19 0 "[ . 1 . 2]" 1
438 1 5 LEU HA 1 5 LEU MD2 . . 3.020 2.313 2.193 2.487 . 0 0 "[ . 1 . 2]" 1
439 1 5 LEU HA 1 15 PHE HA . . 2.430 2.197 2.051 2.360 . 0 0 "[ . 1 . 2]" 1
440 1 5 LEU HA 1 15 PHE HB2 . . 3.100 2.619 2.499 2.735 . 0 0 "[ . 1 . 2]" 1
441 1 5 LEU HA 1 15 PHE HB3 . . 2.970 2.132 1.995 2.451 . 0 0 "[ . 1 . 2]" 1
442 1 5 LEU HA 1 5 LEU MD1 . . 3.950 3.884 3.845 3.925 . 0 0 "[ . 1 . 2]" 1
443 1 46 THR HA 1 46 THR HB . . 3.020 2.591 2.584 2.596 . 0 0 "[ . 1 . 2]" 1
444 1 46 THR HA 1 46 THR MG . . 3.180 2.192 2.174 2.225 . 0 0 "[ . 1 . 2]" 1
445 1 52 PRO CG 1 52 PRO N . . 2.330 2.306 2.256 2.341 0.011 11 0 "[ . 1 . 2]" 1
446 1 51 LYS HB3 1 53 TYR H . . 4.000 2.668 2.430 3.044 . 0 0 "[ . 1 . 2]" 1
447 1 51 LYS HB2 1 53 TYR H . . 4.300 3.725 3.090 4.140 . 0 0 "[ . 1 . 2]" 1
448 1 51 LYS HB3 1 54 GLU H . . 5.200 3.424 2.910 4.100 . 0 0 "[ . 1 . 2]" 1
449 1 51 LYS HB2 1 54 GLU H . . 4.500 3.286 2.897 3.632 . 0 0 "[ . 1 . 2]" 1
450 1 9 GLU H 1 9 GLU HG3 . . 4.400 3.163 2.104 3.994 . 0 0 "[ . 1 . 2]" 1
451 1 8 PRO QG 1 9 GLU H . . 4.400 2.578 2.236 3.053 . 0 0 "[ . 1 . 2]" 1
452 1 13 GLY H 1 13 GLY HA2 . . 2.900 2.945 2.941 2.951 0.051 13 0 "[ . 1 . 2]" 1
453 1 13 GLY H 1 13 GLY HA3 . . 2.500 2.573 2.545 2.589 0.089 1 0 "[ . 1 . 2]" 1
454 1 13 GLY HA2 1 14 LYS H . . 3.160 3.104 3.014 3.162 0.002 14 0 "[ . 1 . 2]" 1
455 1 13 GLY HA3 1 14 LYS H . . 3.420 3.413 3.375 3.466 0.046 16 0 "[ . 1 . 2]" 1
456 1 51 LYS HA 1 52 PRO HD3 . . 2.600 2.031 1.952 2.105 . 0 0 "[ . 1 . 2]" 1
457 1 51 LYS HA 1 52 PRO HD2 . . 3.600 2.901 2.706 3.006 . 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 15
_Distance_constraint_stats_list.Viol_count 162
_Distance_constraint_stats_list.Viol_total 383.391
_Distance_constraint_stats_list.Viol_max 0.203
_Distance_constraint_stats_list.Viol_rms 0.0666
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0639
_Distance_constraint_stats_list.Viol_average_violations_only 0.1183
_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 4 CYS 4.282 0.173 14 0 "[ . 1 . 2]"
1 7 CYS 3.819 0.182 10 0 "[ . 1 . 2]"
1 12 CYS 3.819 0.182 10 0 "[ . 1 . 2]"
1 18 CYS 5.833 0.203 19 0 "[ . 1 . 2]"
1 25 CYS 4.282 0.173 14 0 "[ . 1 . 2]"
1 43 CYS 5.833 0.203 19 0 "[ . 1 . 2]"
1 47 CYS 4.726 0.173 17 0 "[ . 1 . 2]"
1 58 CYS 4.726 0.173 17 0 "[ . 1 . 2]"
1 59 CYS 0.509 0.085 18 0 "[ . 1 . 2]"
1 64 CYS 0.509 0.085 18 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 4 CYS SG 1 25 CYS SG . . 2.000 1.950 1.929 1.970 . 0 0 "[ . 1 . 2]" 2
2 1 4 CYS SG 1 25 CYS CB . . 3.000 3.141 3.106 3.173 0.173 14 0 "[ . 1 . 2]" 2
3 1 4 CYS CB 1 25 CYS SG . . 3.000 3.073 3.006 3.134 0.134 15 0 "[ . 1 . 2]" 2
4 1 7 CYS SG 1 12 CYS SG . . 2.000 1.906 1.843 1.956 . 0 0 "[ . 1 . 2]" 2
5 1 7 CYS SG 1 12 CYS CB . . 3.000 3.085 2.976 3.171 0.171 20 0 "[ . 1 . 2]" 2
6 1 7 CYS CB 1 12 CYS SG . . 3.000 3.098 2.960 3.182 0.182 10 0 "[ . 1 . 2]" 2
7 1 18 CYS SG 1 43 CYS SG . . 2.000 1.951 1.882 1.984 . 0 0 "[ . 1 . 2]" 2
8 1 18 CYS SG 1 43 CYS CB . . 3.000 3.126 3.035 3.157 0.157 6 0 "[ . 1 . 2]" 2
9 1 18 CYS CB 1 43 CYS SG . . 3.000 3.165 3.117 3.203 0.203 19 0 "[ . 1 . 2]" 2
10 1 47 CYS SG 1 58 CYS SG . . 2.000 1.961 1.931 1.993 . 0 0 "[ . 1 . 2]" 2
11 1 47 CYS SG 1 58 CYS CB . . 3.000 3.131 3.101 3.173 0.173 17 0 "[ . 1 . 2]" 2
12 1 47 CYS CB 1 58 CYS SG . . 3.000 3.105 2.988 3.137 0.137 20 0 "[ . 1 . 2]" 2
13 1 59 CYS SG 1 64 CYS SG . . 2.000 2.019 1.969 2.085 0.085 18 0 "[ . 1 . 2]" 2
14 1 59 CYS SG 1 64 CYS CB . . 3.000 2.962 2.951 2.978 . 0 0 "[ . 1 . 2]" 2
15 1 59 CYS CB 1 64 CYS SG . . 3.000 2.927 2.909 2.954 . 0 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 17
_Distance_constraint_stats_list.Viol_count 156
_Distance_constraint_stats_list.Viol_total 2245.126
_Distance_constraint_stats_list.Viol_max 1.644
_Distance_constraint_stats_list.Viol_rms 0.4882
_Distance_constraint_stats_list.Viol_average_all_restraints 0.3302
_Distance_constraint_stats_list.Viol_average_violations_only 0.7196
_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 LEU 31.731 1.644 1 20 [+*****************-*]
1 3 THR 0.436 0.436 15 0 "[ . 1 . 2]"
1 5 LEU 2.593 0.395 16 0 "[ . 1 . 2]"
1 6 ASN 7.009 0.364 12 0 "[ . 1 . 2]"
1 7 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 MET 2.975 0.592 7 5 "[ . + 1- **. * 2]"
1 16 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 ASN 15.231 1.384 6 12 "[ * *+-* ** .*****]"
1 21 GLY 15.231 1.384 6 12 "[ * *+-* ** .*****]"
1 22 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 LYS 3.889 0.467 13 0 "[ . 1 . 2]"
1 29 LEU 21.309 1.287 19 20 [****************-*+*]
1 32 ARG 12.212 0.741 12 18 "[*******-***+**** **2]"
1 33 ARG 12.212 0.741 12 18 "[*******-***+**** **2]"
1 41 ARG 2.593 0.395 16 0 "[ . 1 . 2]"
1 51 LYS 9.302 1.531 20 9 "[ .*** ***-*. +]"
1 53 TYR 9.302 1.531 20 9 "[ .*** ***-*. +]"
1 56 ILE 6.005 0.346 3 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 LEU H 1 2 LEU HG . . 2.780 4.345 4.282 4.424 1.644 1 20 [+*****************-*] 3
2 1 2 LEU HG 1 3 THR H . . 2.780 2.482 2.348 3.216 0.436 15 0 "[ . 1 . 2]" 3
3 1 5 LEU H 1 5 LEU QB . . 2.640 2.330 2.253 2.439 . 0 0 "[ . 1 . 2]" 3
4 1 5 LEU QB 1 7 CYS H . . 3.290 2.827 2.620 2.930 . 0 0 "[ . 1 . 2]" 3
5 1 6 ASN H 1 6 ASN HA . . 2.580 2.930 2.921 2.944 0.364 12 0 "[ . 1 . 2]" 3
6 1 5 LEU QB 1 6 ASN H . . 3.300 2.606 2.487 2.775 . 0 0 "[ . 1 . 2]" 3
7 1 10 MET H 1 10 MET HB3 . . 2.890 2.993 2.773 3.482 0.592 7 5 "[ . + 1- **. * 2]" 3
8 1 16 GLN H 1 16 GLN HA . . 3.070 2.914 2.902 2.933 . 0 0 "[ . 1 . 2]" 3
9 1 22 GLU H 1 22 GLU QB . . 3.060 2.827 2.783 2.854 . 0 0 "[ . 1 . 2]" 3
10 1 23 LYS H 1 23 LYS HB2 . . 3.080 2.410 2.230 2.576 . 0 0 "[ . 1 . 2]" 3
11 1 28 LYS H 1 28 LYS QD . . 3.860 3.876 2.933 4.327 0.467 13 0 "[ . 1 . 2]" 3
12 1 29 LEU H 1 29 LEU HG . . 3.360 4.425 4.248 4.647 1.287 19 20 [****************-*+*] 3
13 1 32 ARG HA 1 33 ARG H . . 2.830 3.410 2.208 3.571 0.741 12 18 "[*******-***+**** **2]" 3
14 1 56 ILE H 1 56 ILE MG . . 3.480 3.780 3.770 3.826 0.346 3 0 "[ . 1 . 2]" 3
15 1 20 ASN QD 1 21 GLY H . . 4.000 4.693 3.663 5.384 1.384 6 12 "[ * *+-* ** .*****]" 3
16 1 5 LEU H 1 41 ARG HB3 . . 4.000 4.123 3.953 4.395 0.395 16 0 "[ . 1 . 2]" 3
17 1 51 LYS QD 1 53 TYR H . . 4.000 4.244 3.311 5.531 1.531 20 9 "[ .*** ***-*. +]" 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 40
_Distance_constraint_stats_list.Viol_count 733
_Distance_constraint_stats_list.Viol_total 4295.291
_Distance_constraint_stats_list.Viol_max 0.637
_Distance_constraint_stats_list.Viol_rms 0.2145
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2685
_Distance_constraint_stats_list.Viol_average_violations_only 0.2930
_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 LEU 1.678 0.109 9 0 "[ . 1 . 2]"
1 3 THR 9.684 0.549 16 1 "[ . 1 .+ 2]"
1 4 CYS 14.887 0.547 11 2 "[ . 1+ - 2]"
1 5 LEU 21.963 0.602 1 20 [+**************-****]
1 6 ASN 2.177 0.174 19 0 "[ . 1 . 2]"
1 14 LYS 2.177 0.174 19 0 "[ . 1 . 2]"
1 16 GLN 14.887 0.547 11 2 "[ . 1+ - 2]"
1 18 CYS 1.678 0.109 9 0 "[ . 1 . 2]"
1 19 ARG 21.415 0.607 11 20 [**********+*****-***]
1 22 GLU 21.415 0.607 11 20 [**********+*****-***]
1 24 ILE 25.550 0.637 12 17 "[******** **+* ** -**]"
1 25 CYS 22.296 0.588 8 19 "[*******+** *****-***]"
1 26 PHE 32.468 0.584 1 20 [+-******************]
1 27 LYS 25.398 0.513 17 2 "[ - 1 . + 2]"
1 28 LYS 22.294 0.623 13 18 "[*********- *+***** *]"
1 40 ILE 22.294 0.623 13 18 "[*********- *+***** *]"
1 41 ARG 2.068 0.393 19 0 "[ . 1 . 2]"
1 42 GLY 32.468 0.584 1 20 [+-******************]
1 44 ALA 25.550 0.637 12 17 "[******** **+* ** -**]"
1 57 GLU 25.398 0.513 17 2 "[ - 1 . + 2]"
1 59 CYS 22.296 0.588 8 19 "[*******+** *****-***]"
1 61 THR 3.411 0.218 19 0 "[ . 1 . 2]"
1 63 LYS 19.160 0.549 16 4 "[ . -1 .+* *]"
1 64 CYS 3.411 0.218 19 0 "[ . 1 . 2]"
1 65 ASN 24.031 0.602 1 20 [+**************-****]
1 66 ARG 9.476 0.533 20 3 "[ . -1 . * +]"
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 4 CYS H 1 16 GLN O . . 1.800 2.037 1.899 2.275 0.475 11 0 "[ . 1 . 2]" 4
2 1 4 CYS N 1 16 GLN O . . 2.700 3.012 2.866 3.247 0.547 11 2 "[ . 1+ - 2]" 4
3 1 5 LEU H 1 65 ASN OD1 . . 1.800 2.344 2.308 2.381 0.581 1 20 [+**************-****] 4
4 1 5 LEU N 1 65 ASN OD1 . . 2.700 3.254 3.212 3.302 0.602 1 20 [+*************-*****] 4
5 1 6 ASN H 1 14 LYS O . . 1.800 1.815 1.782 1.899 0.099 15 0 "[ . 1 . 2]" 4
6 1 6 ASN N 1 14 LYS O . . 2.700 2.790 2.753 2.874 0.174 19 0 "[ . 1 . 2]" 4
7 1 4 CYS O 1 16 GLN H . . 1.800 1.864 1.780 2.091 0.291 11 0 "[ . 1 . 2]" 4
8 1 4 CYS O 1 16 GLN N . . 2.700 2.828 2.744 3.048 0.348 11 0 "[ . 1 . 2]" 4
9 1 2 LEU O 1 18 CYS H . . 1.800 1.855 1.798 1.909 0.109 9 0 "[ . 1 . 2]" 4
10 1 2 LEU O 1 18 CYS N . . 2.700 2.728 2.678 2.747 0.047 17 0 "[ . 1 . 2]" 4
11 1 19 ARG O 1 22 GLU H . . 1.800 2.329 2.280 2.379 0.579 15 18 "[**************+ *-*]" 4
12 1 19 ARG O 1 22 GLU N . . 2.700 3.242 3.207 3.307 0.607 11 20 [**********+*****-***] 4
13 1 24 ILE H 1 44 ALA O . . 1.800 2.361 2.281 2.437 0.637 12 17 "[******** **+* ** -**]" 4
14 1 24 ILE N 1 44 ALA O . . 2.700 3.235 3.126 3.305 0.605 11 16 "[******** *+** ** -*2]" 4
15 1 25 CYS H 1 59 CYS O . . 1.800 1.830 1.768 1.946 0.146 12 0 "[ . 1 . 2]" 4
16 1 25 CYS N 1 59 CYS O . . 2.700 2.704 2.671 2.750 0.050 10 0 "[ . 1 . 2]" 4
17 1 26 PHE H 1 42 GLY O . . 1.800 2.083 1.955 2.236 0.436 9 0 "[ . 1 . 2]" 4
18 1 26 PHE N 1 42 GLY O . . 2.700 2.974 2.824 3.114 0.414 9 0 "[ . 1 . 2]" 4
19 1 27 LYS H 1 57 GLU O . . 1.800 2.114 1.940 2.251 0.451 1 0 "[ . 1 . 2]" 4
20 1 27 LYS N 1 57 GLU O . . 2.700 3.022 2.855 3.155 0.455 1 0 "[ . 1 . 2]" 4
21 1 28 LYS H 1 40 ILE O . . 1.800 2.324 2.154 2.400 0.600 13 17 "[*** *****- *+***** *]" 4
22 1 28 LYS N 1 40 ILE O . . 2.700 3.258 3.098 3.323 0.623 13 18 "[***-****** *+***** *]" 4
23 1 28 LYS O 1 40 ILE H . . 1.800 1.799 1.744 1.998 0.198 9 0 "[ . 1 . 2]" 4
24 1 28 LYS O 1 40 ILE N . . 2.700 2.713 2.679 2.763 0.063 4 0 "[ . 1 . 2]" 4
25 1 41 ARG HE 1 65 ASN O . . 1.800 1.852 1.791 2.193 0.393 19 0 "[ . 1 . 2]" 4
26 1 41 ARG NE 1 65 ASN O . . 2.700 2.750 2.714 2.822 0.122 7 0 "[ . 1 . 2]" 4
27 1 26 PHE O 1 42 GLY H . . 1.800 2.342 2.308 2.381 0.581 19 20 [***********-******+*] 4
28 1 26 PHE O 1 42 GLY N . . 2.700 3.224 3.158 3.284 0.584 1 15 "[+-*** ***1* *** * **]" 4
29 1 24 ILE O 1 44 ALA H . . 1.800 1.962 1.801 2.061 0.261 14 0 "[ . 1 . 2]" 4
30 1 24 ILE O 1 44 ALA N . . 2.700 2.719 2.696 2.750 0.050 4 0 "[ . 1 . 2]" 4
31 1 27 LYS O 1 57 GLU H . . 1.800 2.105 1.831 2.313 0.513 17 2 "[ - 1 . + 2]" 4
32 1 27 LYS O 1 57 GLU N . . 2.700 3.028 2.790 3.186 0.486 18 0 "[ . 1 . 2]" 4
33 1 25 CYS O 1 59 CYS H . . 1.800 2.316 2.237 2.346 0.546 14 16 "[*** ****** **+** -*2]" 4
34 1 25 CYS O 1 59 CYS N . . 2.700 3.251 3.144 3.288 0.588 8 19 "[*******+** *****-***]" 4
35 1 3 THR O 1 63 LYS H . . 1.800 2.025 1.809 2.303 0.503 16 1 "[ . 1 .+ 2]" 4
36 1 3 THR O 1 63 LYS N . . 2.700 2.959 2.755 3.249 0.549 16 1 "[ . 1 .+ 2]" 4
37 1 61 THR O 1 64 CYS H . . 1.800 1.934 1.885 2.018 0.218 19 0 "[ . 1 . 2]" 4
38 1 61 THR O 1 64 CYS N . . 2.700 2.736 2.725 2.755 0.055 19 0 "[ . 1 . 2]" 4
39 1 63 LYS O 1 66 ARG H . . 1.800 2.117 1.934 2.333 0.533 20 3 "[ . -1 . * +]" 4
40 1 63 LYS O 1 66 ARG N . . 2.700 2.857 2.749 3.095 0.395 19 0 "[ . 1 . 2]" 4
stop_
save_
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