NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
523065 |
2lfl   |
17779 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lfl
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 572
_Distance_constraint_stats_list.Viol_count 1109
_Distance_constraint_stats_list.Viol_total 1792.536
_Distance_constraint_stats_list.Viol_max 1.087
_Distance_constraint_stats_list.Viol_rms 0.0472
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0078
_Distance_constraint_stats_list.Viol_average_violations_only 0.0808
_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 ASP 0.008 0.008 14 0 "[ . 1 . 2]"
1 3 LYS 0.260 0.072 14 0 "[ . 1 . 2]"
1 4 GLU 0.650 0.133 15 0 "[ . 1 . 2]"
1 5 GLU 0.408 0.117 3 0 "[ . 1 . 2]"
1 6 CYS 0.542 0.117 3 0 "[ . 1 . 2]"
1 7 THR 0.436 0.143 19 0 "[ . 1 . 2]"
1 8 VAL 26.340 1.087 3 10 "[ *+*.* *** * .* * 2]"
1 9 PRO 4.255 0.377 8 0 "[ . 1 . 2]"
1 10 ILE 0.726 0.180 19 0 "[ . 1 . 2]"
1 11 GLY 0.483 0.066 13 0 "[ . 1 . 2]"
1 12 TRP 19.723 1.087 3 5 "[ + . * 1 * .* * 2]"
1 13 SER 2.399 0.555 3 1 "[ + . 1 . 2]"
1 14 GLU 4.491 0.651 11 3 "[ . -+ * . 2]"
1 15 PRO 4.307 0.654 18 3 "[ * . 1 - . + 2]"
1 16 VAL 0.716 0.073 3 0 "[ . 1 . 2]"
1 17 LYS 1.229 0.092 6 0 "[ . 1 . 2]"
1 18 GLY 0.259 0.067 17 0 "[ . 1 . 2]"
1 19 LEU 0.999 0.260 13 0 "[ . 1 . 2]"
1 20 CYS 0.965 0.127 17 0 "[ . 1 . 2]"
1 21 LYS 0.914 0.108 6 0 "[ . 1 . 2]"
1 22 ALA 0.815 0.168 18 0 "[ . 1 . 2]"
1 23 ARG 0.821 0.168 18 0 "[ . 1 . 2]"
1 24 PHE 2.362 0.217 13 0 "[ . 1 . 2]"
1 25 THR 3.394 0.217 13 0 "[ . 1 . 2]"
1 26 ARG 2.699 0.174 18 0 "[ . 1 . 2]"
1 27 TYR 4.426 0.433 2 0 "[ . 1 . 2]"
1 28 TYR 2.248 0.141 20 0 "[ . 1 . 2]"
1 29 CYS 3.436 0.314 12 0 "[ . 1 . 2]"
1 30 MET 17.582 0.967 2 10 "[ +**.* ***-* . * 2]"
1 31 GLY 0.372 0.117 19 0 "[ . 1 . 2]"
1 32 ASN 0.633 0.096 15 0 "[ . 1 . 2]"
1 33 CYS 0.495 0.117 19 0 "[ . 1 . 2]"
1 34 CYS 11.375 0.673 6 3 "[- .+ * 1 . 2]"
1 35 LYS 5.410 0.640 2 1 "[ + . 1 . 2]"
1 36 VAL 3.472 0.433 2 0 "[ . 1 . 2]"
1 37 TYR 4.410 0.469 2 0 "[ . 1 . 2]"
1 38 GLU 1.100 0.081 6 0 "[ . 1 . 2]"
1 39 GLY 0.012 0.012 1 0 "[ . 1 . 2]"
1 40 CYS 1.095 0.119 14 0 "[ . 1 . 2]"
1 41 TYR 1.384 0.141 20 0 "[ . 1 . 2]"
1 42 THR 1.932 0.144 14 0 "[ . 1 . 2]"
1 43 GLY 0.176 0.053 11 0 "[ . 1 . 2]"
1 44 GLY 0.405 0.087 4 0 "[ . 1 . 2]"
1 45 TYR 0.845 0.087 4 0 "[ . 1 . 2]"
1 46 SER 0.406 0.097 4 0 "[ . 1 . 2]"
1 47 ARG 1.712 0.104 4 0 "[ . 1 . 2]"
1 48 MET 6.239 0.673 6 3 "[- .+ * 1 . 2]"
1 49 GLY 1.232 0.066 6 0 "[ . 1 . 2]"
1 50 GLU 0.486 0.046 5 0 "[ . 1 . 2]"
1 51 CYS 7.924 0.445 17 0 "[ . 1 . 2]"
1 52 ALA 3.133 0.102 4 0 "[ . 1 . 2]"
1 53 ARG 0.742 0.157 5 0 "[ . 1 . 2]"
1 54 ASN 0.049 0.024 3 0 "[ . 1 . 2]"
1 55 CYS 6.280 0.314 12 0 "[ . 1 . 2]"
1 56 PRO 0.355 0.038 17 0 "[ . 1 . 2]"
1 57 GLY 1.026 0.092 10 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 CYS H 1 29 CYS HB2 . . 3.340 2.703 2.591 2.963 . 0 0 "[ . 1 . 2]" 1
2 1 29 CYS H 1 29 CYS HB3 . . 3.340 2.564 2.496 2.687 . 0 0 "[ . 1 . 2]" 1
3 1 28 TYR HB3 1 29 CYS H . . 3.800 3.147 2.512 3.350 . 0 0 "[ . 1 . 2]" 1
4 1 28 TYR H 1 28 TYR HB3 . . 4.030 3.823 3.689 3.964 . 0 0 "[ . 1 . 2]" 1
5 1 27 TYR HB3 1 28 TYR H . . 3.670 3.263 2.841 3.699 0.029 15 0 "[ . 1 . 2]" 1
6 1 27 TYR HA 1 28 TYR H . . 2.930 2.185 2.115 2.313 . 0 0 "[ . 1 . 2]" 1
7 1 28 TYR H 1 36 VAL HA . . 4.310 4.129 3.808 4.319 0.009 12 0 "[ . 1 . 2]" 1
8 1 34 CYS HB2 1 35 LYS H . . 4.630 3.145 2.465 3.974 . 0 0 "[ . 1 . 2]" 1
9 1 34 CYS HB3 1 35 LYS H . . 4.630 3.921 2.836 4.420 . 0 0 "[ . 1 . 2]" 1
10 1 30 MET H 1 35 LYS H . . 4.070 4.063 3.708 4.183 0.113 18 0 "[ . 1 . 2]" 1
11 1 34 CYS HA 1 35 LYS H . . 2.860 2.133 2.044 2.311 . 0 0 "[ . 1 . 2]" 1
12 1 29 CYS HA 1 35 LYS H . . 4.270 3.891 3.538 4.239 . 0 0 "[ . 1 . 2]" 1
13 1 35 LYS H 1 35 LYS HB2 . . 3.660 2.538 2.141 3.007 . 0 0 "[ . 1 . 2]" 1
14 1 35 LYS H 1 35 LYS HB3 . . 3.660 3.208 2.492 3.719 0.059 2 0 "[ . 1 . 2]" 1
15 1 35 LYS H 1 35 LYS HG2 . . 5.500 4.628 4.279 4.840 . 0 0 "[ . 1 . 2]" 1
16 1 35 LYS H 1 35 LYS HG3 . . 5.500 4.174 3.128 4.707 . 0 0 "[ . 1 . 2]" 1
17 1 46 SER H 1 47 ARG H . . 3.530 2.516 1.899 3.176 . 0 0 "[ . 1 . 2]" 1
18 1 45 TYR HA 1 46 SER H . . 3.410 2.564 2.123 3.465 0.055 8 0 "[ . 1 . 2]" 1
19 1 46 SER H 1 46 SER HB2 . . 3.830 2.978 2.484 3.927 0.097 4 0 "[ . 1 . 2]" 1
20 1 46 SER H 1 46 SER HB3 . . 3.830 3.298 2.509 3.839 0.009 3 0 "[ . 1 . 2]" 1
21 1 30 MET H 1 31 GLY H . . 4.730 3.056 2.012 4.126 . 0 0 "[ . 1 . 2]" 1
22 1 30 MET H 1 33 CYS H . . 4.600 4.051 3.247 4.625 0.025 9 0 "[ . 1 . 2]" 1
23 1 30 MET H 1 34 CYS HA . . 3.740 2.875 2.401 3.264 . 0 0 "[ . 1 . 2]" 1
24 1 30 MET H 1 30 MET HB2 . . 3.830 2.630 2.200 3.854 0.024 15 0 "[ . 1 . 2]" 1
25 1 30 MET H 1 30 MET HB3 . . 3.830 3.643 3.248 3.889 0.059 20 0 "[ . 1 . 2]" 1
26 1 26 ARG H 1 37 TYR H . . 4.320 3.886 3.302 4.364 0.044 10 0 "[ . 1 . 2]" 1
27 1 36 VAL H 1 37 TYR H . . 4.640 4.551 4.374 4.607 . 0 0 "[ . 1 . 2]" 1
28 1 27 TYR HA 1 37 TYR H . . 4.130 3.326 2.986 3.623 . 0 0 "[ . 1 . 2]" 1
29 1 36 VAL HA 1 37 TYR H . . 3.070 2.121 2.046 2.167 . 0 0 "[ . 1 . 2]" 1
30 1 36 VAL HB 1 37 TYR H . . 4.340 4.220 4.039 4.353 0.013 17 0 "[ . 1 . 2]" 1
31 1 25 THR MG 1 37 TYR H . . 4.310 3.225 2.482 4.222 . 0 0 "[ . 1 . 2]" 1
32 1 36 VAL MG1 1 37 TYR H . . 4.050 4.009 3.781 4.120 0.070 18 0 "[ . 1 . 2]" 1
33 1 45 TYR H 1 45 TYR QD . . 3.520 2.940 2.295 3.485 . 0 0 "[ . 1 . 2]" 1
34 1 45 TYR H 1 45 TYR HB2 . . 3.980 2.632 2.377 2.861 . 0 0 "[ . 1 . 2]" 1
35 1 45 TYR H 1 45 TYR QE . . 5.000 4.655 3.858 5.011 0.011 1 0 "[ . 1 . 2]" 1
36 1 44 GLY HA3 1 45 TYR H . . 3.480 2.551 2.157 3.567 0.087 4 0 "[ . 1 . 2]" 1
37 1 44 GLY HA2 1 45 TYR H . . 3.480 2.892 2.201 3.549 0.069 17 0 "[ . 1 . 2]" 1
38 1 33 CYS HA 1 34 CYS H . . 3.410 2.407 2.139 2.568 . 0 0 "[ . 1 . 2]" 1
39 1 33 CYS QB 1 34 CYS H . . 3.870 2.819 2.358 3.929 0.059 9 0 "[ . 1 . 2]" 1
40 1 27 TYR H 1 45 TYR H . . 4.970 4.538 3.448 5.036 0.066 4 0 "[ . 1 . 2]" 1
41 1 27 TYR H 1 27 TYR QD . . 3.730 3.460 3.072 3.738 0.008 17 0 "[ . 1 . 2]" 1
42 1 27 TYR H 1 27 TYR HB2 . . 3.260 2.807 2.631 3.034 . 0 0 "[ . 1 . 2]" 1
43 1 26 ARG HG2 1 27 TYR H . . 4.030 3.429 2.357 4.120 0.090 16 0 "[ . 1 . 2]" 1
44 1 26 ARG HA 1 27 TYR H . . 3.240 2.319 2.105 2.461 . 0 0 "[ . 1 . 2]" 1
45 1 48 MET H 1 49 GLY H . . 3.680 2.714 2.645 2.779 . 0 0 "[ . 1 . 2]" 1
46 1 38 GLU HA 1 39 GLY H . . 3.570 2.391 2.112 3.320 . 0 0 "[ . 1 . 2]" 1
47 1 47 ARG HA 1 49 GLY H . . 4.720 4.062 3.806 4.405 . 0 0 "[ . 1 . 2]" 1
48 1 48 MET HG3 1 49 GLY H . . 5.260 4.544 3.843 5.107 . 0 0 "[ . 1 . 2]" 1
49 1 47 ARG HB2 1 49 GLY H . . 3.930 3.892 3.405 3.996 0.066 5 0 "[ . 1 . 2]" 1
50 1 47 ARG HB3 1 49 GLY H . . 3.930 2.664 2.445 2.821 . 0 0 "[ . 1 . 2]" 1
51 1 48 MET HB2 1 49 GLY H . . 4.160 4.012 3.372 4.169 0.009 18 0 "[ . 1 . 2]" 1
52 1 26 ARG H 1 38 GLU HA . . 4.270 3.967 2.031 4.351 0.081 6 0 "[ . 1 . 2]" 1
53 1 25 THR HB 1 26 ARG H . . 5.500 3.618 3.258 4.362 . 0 0 "[ . 1 . 2]" 1
54 1 25 THR MG 1 26 ARG H . . 3.420 2.201 1.901 3.343 . 0 0 "[ . 1 . 2]" 1
55 1 10 ILE H 1 11 GLY H . . 4.740 4.621 4.402 4.689 . 0 0 "[ . 1 . 2]" 1
56 1 10 ILE HB 1 11 GLY H . . 4.010 3.527 2.081 4.076 0.066 13 0 "[ . 1 . 2]" 1
57 1 10 ILE MG 1 11 GLY H . . 3.970 2.859 2.277 3.656 . 0 0 "[ . 1 . 2]" 1
58 1 24 PHE HA 1 25 THR H . . 3.510 2.412 2.058 3.518 0.008 10 0 "[ . 1 . 2]" 1
59 1 25 THR H 1 25 THR MG . . 3.970 3.892 3.589 4.046 0.076 15 0 "[ . 1 . 2]" 1
60 1 52 ALA H 1 55 CYS H . . 5.140 5.165 4.860 5.242 0.102 4 0 "[ . 1 . 2]" 1
61 1 55 CYS H 1 57 GLY H . . 5.500 4.746 4.506 4.917 . 0 0 "[ . 1 . 2]" 1
62 1 55 CYS HA 1 57 GLY H . . 4.220 4.258 4.192 4.312 0.092 10 0 "[ . 1 . 2]" 1
63 1 55 CYS HB3 1 57 GLY H . . 4.100 2.549 2.398 2.734 . 0 0 "[ . 1 . 2]" 1
64 1 56 PRO HB2 1 57 GLY H . . 4.490 3.912 3.720 3.992 . 0 0 "[ . 1 . 2]" 1
65 1 56 PRO HB3 1 57 GLY H . . 4.490 4.439 4.340 4.504 0.014 9 0 "[ . 1 . 2]" 1
66 1 5 GLU HB3 1 6 CYS H . . 4.070 3.298 1.899 4.102 0.032 3 0 "[ . 1 . 2]" 1
67 1 5 GLU H 1 6 CYS H . . 4.490 4.042 2.077 4.591 0.101 20 0 "[ . 1 . 2]" 1
68 1 5 GLU HA 1 6 CYS H . . 3.550 2.647 2.205 3.574 0.024 14 0 "[ . 1 . 2]" 1
69 1 6 CYS H 1 6 CYS HB2 . . 3.770 2.853 2.200 3.814 0.044 8 0 "[ . 1 . 2]" 1
70 1 6 CYS H 1 6 CYS HB3 . . 3.770 3.113 2.340 3.790 0.020 3 0 "[ . 1 . 2]" 1
71 1 5 GLU QG 1 6 CYS H . . 4.430 3.723 2.411 4.400 . 0 0 "[ . 1 . 2]" 1
72 1 24 PHE H 1 25 THR H . . 3.980 3.770 2.530 4.197 0.217 13 0 "[ . 1 . 2]" 1
73 1 23 ARG H 1 24 PHE H . . 4.000 2.639 2.306 3.187 . 0 0 "[ . 1 . 2]" 1
74 1 24 PHE H 1 24 PHE HB3 . . 4.170 3.439 2.597 4.030 . 0 0 "[ . 1 . 2]" 1
75 1 2 ASP H 1 3 LYS H . . 4.640 3.820 2.256 4.648 0.008 14 0 "[ . 1 . 2]" 1
76 1 3 LYS H 1 3 LYS HB2 . . 4.080 2.725 2.175 3.745 . 0 0 "[ . 1 . 2]" 1
77 1 3 LYS H 1 3 LYS HB3 . . 4.080 3.565 2.539 4.061 . 0 0 "[ . 1 . 2]" 1
78 1 3 LYS H 1 3 LYS HG2 . . 5.500 3.906 2.137 5.038 . 0 0 "[ . 1 . 2]" 1
79 1 3 LYS H 1 3 LYS QD . . 3.710 2.983 1.922 3.782 0.072 14 0 "[ . 1 . 2]" 1
80 1 6 CYS HB2 1 7 THR H . . 5.150 3.916 1.960 4.603 . 0 0 "[ . 1 . 2]" 1
81 1 20 CYS H 1 21 LYS H . . 4.700 4.192 2.781 4.655 . 0 0 "[ . 1 . 2]" 1
82 1 21 LYS H 1 22 ALA H . . 3.520 2.902 2.024 3.540 0.020 18 0 "[ . 1 . 2]" 1
83 1 20 CYS HA 1 21 LYS H . . 3.220 2.484 2.170 3.274 0.054 1 0 "[ . 1 . 2]" 1
84 1 21 LYS H 1 21 LYS HB2 . . 3.880 2.916 2.116 3.919 0.039 3 0 "[ . 1 . 2]" 1
85 1 21 LYS H 1 21 LYS HB3 . . 3.880 3.618 2.818 3.967 0.087 12 0 "[ . 1 . 2]" 1
86 1 27 TYR QD 1 48 MET H . . 3.900 2.901 2.762 3.089 . 0 0 "[ . 1 . 2]" 1
87 1 47 ARG HA 1 48 MET H . . 3.480 2.170 2.071 2.340 . 0 0 "[ . 1 . 2]" 1
88 1 6 CYS H 1 7 THR H . . 4.710 4.199 2.677 4.686 . 0 0 "[ . 1 . 2]" 1
89 1 6 CYS HA 1 7 THR H . . 3.470 2.374 2.123 3.534 0.064 3 0 "[ . 1 . 2]" 1
90 1 7 THR H 1 7 THR MG . . 4.010 3.139 2.128 4.023 0.013 6 0 "[ . 1 . 2]" 1
91 1 40 CYS HB2 1 42 THR H . . 5.500 5.367 4.591 5.619 0.119 14 0 "[ . 1 . 2]" 1
92 1 40 CYS HB3 1 42 THR H . . 5.500 4.785 4.308 5.576 0.076 17 0 "[ . 1 . 2]" 1
93 1 42 THR H 1 43 GLY H . . 3.290 2.731 1.798 3.221 . 0 0 "[ . 1 . 2]" 1
94 1 41 TYR QD 1 42 THR H . . 4.140 3.379 2.704 3.771 . 0 0 "[ . 1 . 2]" 1
95 1 42 THR H 1 42 THR MG . . 3.890 3.495 2.471 4.034 0.144 14 0 "[ . 1 . 2]" 1
96 1 41 TYR QE 1 42 THR H . . 5.500 5.322 4.696 5.536 0.036 1 0 "[ . 1 . 2]" 1
97 1 17 LYS H 1 17 LYS HG3 . . 4.340 3.248 2.085 3.993 . 0 0 "[ . 1 . 2]" 1
98 1 5 GLU H 1 5 GLU QG . . 3.360 2.735 2.017 3.375 0.015 13 0 "[ . 1 . 2]" 1
99 1 4 GLU HB2 1 5 GLU H . . 5.070 3.911 2.727 4.598 . 0 0 "[ . 1 . 2]" 1
100 1 4 GLU HB3 1 5 GLU H . . 5.070 3.545 2.181 4.462 . 0 0 "[ . 1 . 2]" 1
101 1 3 LYS H 1 4 GLU H . . 4.720 3.608 2.202 4.672 . 0 0 "[ . 1 . 2]" 1
102 1 4 GLU H 1 4 GLU QG . . 3.770 2.930 2.178 3.903 0.133 15 0 "[ . 1 . 2]" 1
103 1 4 GLU H 1 4 GLU HB2 . . 3.730 2.575 2.254 3.716 . 0 0 "[ . 1 . 2]" 1
104 1 4 GLU H 1 4 GLU HB3 . . 3.730 3.238 2.285 3.780 0.050 6 0 "[ . 1 . 2]" 1
105 1 8 VAL H 1 8 VAL HB . . 3.850 3.101 2.588 3.880 0.030 19 0 "[ . 1 . 2]" 1
106 1 7 THR MG 1 8 VAL H . . 3.780 3.025 2.150 3.593 . 0 0 "[ . 1 . 2]" 1
107 1 7 THR H 1 8 VAL H . . 4.580 4.468 3.676 4.637 0.057 20 0 "[ . 1 . 2]" 1
108 1 27 TYR QD 1 36 VAL H . . 4.660 4.150 3.718 4.637 . 0 0 "[ . 1 . 2]" 1
109 1 35 LYS HA 1 36 VAL H . . 2.630 2.360 2.173 2.531 . 0 0 "[ . 1 . 2]" 1
110 1 7 THR HA 1 8 VAL H . . 3.360 2.436 2.141 3.503 0.143 19 0 "[ . 1 . 2]" 1
111 1 35 LYS HB2 1 36 VAL H . . 4.480 3.883 3.536 4.174 . 0 0 "[ . 1 . 2]" 1
112 1 36 VAL H 1 36 VAL HB . . 3.700 2.685 2.476 3.025 . 0 0 "[ . 1 . 2]" 1
113 1 35 LYS HG2 1 36 VAL H . . 3.870 2.464 1.789 3.937 0.067 9 0 "[ . 1 . 2]" 1
114 1 35 LYS HG3 1 36 VAL H . . 3.870 3.515 2.243 3.988 0.118 1 0 "[ . 1 . 2]" 1
115 1 8 VAL H 1 8 VAL QG . . 4.230 2.179 1.847 2.892 . 0 0 "[ . 1 . 2]" 1
116 1 36 VAL H 1 36 VAL MG2 . . 3.900 3.818 3.770 3.880 . 0 0 "[ . 1 . 2]" 1
117 1 18 GLY H 1 19 LEU H . . 4.520 3.169 2.136 4.417 . 0 0 "[ . 1 . 2]" 1
118 1 32 ASN H 1 33 CYS H . . 3.110 2.431 1.942 3.145 0.035 15 0 "[ . 1 . 2]" 1
119 1 32 ASN H 1 32 ASN HB2 . . 3.900 3.431 2.447 3.966 0.066 8 0 "[ . 1 . 2]" 1
120 1 32 ASN H 1 32 ASN HB3 . . 3.900 3.542 2.778 3.996 0.096 15 0 "[ . 1 . 2]" 1
121 1 10 ILE H 1 10 ILE MG . . 4.340 3.321 2.197 3.822 . 0 0 "[ . 1 . 2]" 1
122 1 43 GLY H 1 44 GLY H . . 4.590 3.587 2.237 4.594 0.004 6 0 "[ . 1 . 2]" 1
123 1 16 VAL H 1 17 LYS H . . 3.920 2.679 1.885 3.970 0.050 16 0 "[ . 1 . 2]" 1
124 1 15 PRO HA 1 16 VAL H . . 3.380 2.288 2.146 2.442 . 0 0 "[ . 1 . 2]" 1
125 1 16 VAL H 1 16 VAL QG . . 3.060 2.348 2.021 2.855 . 0 0 "[ . 1 . 2]" 1
126 1 14 GLU H 1 14 GLU HG2 . . 3.810 2.651 2.009 3.477 . 0 0 "[ . 1 . 2]" 1
127 1 14 GLU H 1 14 GLU HG3 . . 3.810 2.880 1.864 3.813 0.003 3 0 "[ . 1 . 2]" 1
128 1 14 GLU H 1 14 GLU HB3 . . 3.090 2.697 2.418 3.199 0.109 2 0 "[ . 1 . 2]" 1
129 1 19 LEU H 1 20 CYS H . . 3.830 3.224 2.215 3.957 0.127 17 0 "[ . 1 . 2]" 1
130 1 19 LEU HA 1 20 CYS H . . 3.480 2.684 2.059 3.567 0.087 6 0 "[ . 1 . 2]" 1
131 1 20 CYS H 1 20 CYS HB3 . . 4.020 3.277 2.523 4.037 0.017 17 0 "[ . 1 . 2]" 1
132 1 23 ARG H 1 23 ARG HB3 . . 3.760 3.247 2.597 3.804 0.044 9 0 "[ . 1 . 2]" 1
133 1 23 ARG H 1 23 ARG HG2 . . 4.190 2.912 2.063 4.166 . 0 0 "[ . 1 . 2]" 1
134 1 22 ALA MB 1 23 ARG H . . 3.450 2.432 2.119 3.618 0.168 18 0 "[ . 1 . 2]" 1
135 1 40 CYS H 1 41 TYR H . . 4.620 3.955 2.949 4.634 0.014 7 0 "[ . 1 . 2]" 1
136 1 40 CYS HA 1 41 TYR H . . 3.130 2.419 2.035 3.168 0.038 9 0 "[ . 1 . 2]" 1
137 1 41 TYR H 1 42 THR H . . 4.140 3.616 2.012 4.214 0.074 5 0 "[ . 1 . 2]" 1
138 1 13 SER H 1 14 GLU H . . 4.590 3.755 2.669 4.355 . 0 0 "[ . 1 . 2]" 1
139 1 12 TRP H 1 12 TRP HE3 . . 5.500 4.148 1.915 5.445 . 0 0 "[ . 1 . 2]" 1
140 1 12 TRP HE3 1 13 SER H . . 5.500 4.600 2.589 5.641 0.141 13 0 "[ . 1 . 2]" 1
141 1 12 TRP H 1 12 TRP HD1 . . 4.280 4.180 3.475 4.476 0.196 17 0 "[ . 1 . 2]" 1
142 1 12 TRP HD1 1 13 SER H . . 4.500 3.945 2.895 4.496 . 0 0 "[ . 1 . 2]" 1
143 1 12 TRP H 1 30 MET ME . . 5.500 5.454 4.955 5.635 0.135 11 0 "[ . 1 . 2]" 1
144 1 13 SER H 1 30 MET ME . . 5.500 3.952 2.038 5.485 . 0 0 "[ . 1 . 2]" 1
145 1 8 VAL QG 1 12 TRP H . . 4.260 3.845 2.953 4.575 0.315 3 0 "[ . 1 . 2]" 1
146 1 8 VAL QG 1 13 SER H . . 4.830 4.098 2.879 5.385 0.555 3 1 "[ + . 1 . 2]" 1
147 1 11 GLY H 1 12 TRP H . . 3.520 2.990 2.451 3.574 0.054 14 0 "[ . 1 . 2]" 1
148 1 10 ILE HA 1 12 TRP H . . 4.140 3.806 3.449 4.320 0.180 19 0 "[ . 1 . 2]" 1
149 1 42 THR HB 1 43 GLY H . . 4.650 3.591 2.198 4.543 . 0 0 "[ . 1 . 2]" 1
150 1 42 THR MG 1 43 GLY H . . 4.290 3.668 2.650 4.343 0.053 11 0 "[ . 1 . 2]" 1
151 1 22 ALA H 1 23 ARG H . . 4.710 4.493 2.887 4.656 . 0 0 "[ . 1 . 2]" 1
152 1 21 LYS HB2 1 22 ALA H . . 5.140 3.908 2.345 4.620 . 0 0 "[ . 1 . 2]" 1
153 1 21 LYS HB3 1 22 ALA H . . 5.140 4.162 3.088 4.670 . 0 0 "[ . 1 . 2]" 1
154 1 22 ALA H 1 22 ALA MB . . 3.260 2.328 2.199 2.723 . 0 0 "[ . 1 . 2]" 1
155 1 33 CYS H 1 33 CYS QB . . 3.630 2.731 2.239 3.196 . 0 0 "[ . 1 . 2]" 1
156 1 12 TRP HA 1 12 TRP HE3 . . 4.770 4.568 3.679 4.911 0.141 14 0 "[ . 1 . 2]" 1
157 1 12 TRP HB2 1 12 TRP HE3 . . 4.150 3.317 2.363 4.149 . 0 0 "[ . 1 . 2]" 1
158 1 12 TRP HB3 1 12 TRP HE3 . . 4.150 3.070 2.381 4.134 . 0 0 "[ . 1 . 2]" 1
159 1 8 VAL QG 1 12 TRP HE3 . . 4.380 2.864 2.132 4.814 0.434 19 0 "[ . 1 . 2]" 1
160 1 53 ARG H 1 54 ASN H . . 3.930 2.832 2.323 2.943 . 0 0 "[ . 1 . 2]" 1
161 1 52 ALA HA 1 54 ASN H . . 5.490 4.465 4.046 4.588 . 0 0 "[ . 1 . 2]" 1
162 1 54 ASN H 1 54 ASN HB3 . . 3.810 3.573 2.953 3.649 . 0 0 "[ . 1 . 2]" 1
163 1 51 CYS HA 1 54 ASN H . . 4.470 4.035 3.664 4.406 . 0 0 "[ . 1 . 2]" 1
164 1 54 ASN H 1 55 CYS HB2 . . 4.910 4.232 4.075 4.350 . 0 0 "[ . 1 . 2]" 1
165 1 54 ASN H 1 54 ASN HB2 . . 3.240 2.371 2.246 2.481 . 0 0 "[ . 1 . 2]" 1
166 1 53 ARG HG2 1 54 ASN H . . 4.400 2.664 2.337 3.084 . 0 0 "[ . 1 . 2]" 1
167 1 53 ARG HG3 1 54 ASN H . . 4.400 3.053 2.821 3.408 . 0 0 "[ . 1 . 2]" 1
168 1 24 PHE H 1 24 PHE QD . . 4.230 2.937 2.121 3.531 . 0 0 "[ . 1 . 2]" 1
169 1 24 PHE QD 1 25 THR H . . 4.830 4.392 3.319 4.897 0.067 18 0 "[ . 1 . 2]" 1
170 1 24 PHE HA 1 24 PHE QD . . 3.870 3.296 2.288 3.791 . 0 0 "[ . 1 . 2]" 1
171 1 23 ARG HA 1 24 PHE QD . . 5.110 4.838 4.186 5.183 0.073 14 0 "[ . 1 . 2]" 1
172 1 22 ALA MB 1 24 PHE QD . . 3.280 3.047 2.301 3.332 0.052 18 0 "[ . 1 . 2]" 1
173 1 46 SER HB2 1 47 ARG H . . 5.150 3.937 3.143 4.433 . 0 0 "[ . 1 . 2]" 1
174 1 46 SER HB3 1 47 ARG H . . 5.150 3.938 2.644 4.470 . 0 0 "[ . 1 . 2]" 1
175 1 45 TYR HB2 1 47 ARG H . . 4.200 3.551 2.712 4.180 . 0 0 "[ . 1 . 2]" 1
176 1 47 ARG H 1 47 ARG QG . . 3.850 3.285 2.843 3.574 . 0 0 "[ . 1 . 2]" 1
177 1 45 TYR HB3 1 47 ARG H . . 4.200 2.862 2.582 3.194 . 0 0 "[ . 1 . 2]" 1
178 1 22 ALA MB 1 24 PHE HZ . . 3.960 3.756 3.129 4.000 0.040 4 0 "[ . 1 . 2]" 1
179 1 12 TRP HA 1 12 TRP HD1 . . 4.360 3.272 2.486 4.376 0.016 13 0 "[ . 1 . 2]" 1
180 1 8 VAL QG 1 12 TRP HD1 . . 4.920 4.735 2.415 6.007 1.087 3 4 "[ + . - 1 .* * 2]" 1
181 1 54 ASN H 1 55 CYS H . . 3.610 2.590 2.311 2.700 . 0 0 "[ . 1 . 2]" 1
182 1 52 ALA HA 1 55 CYS H . . 4.200 3.817 3.322 3.985 . 0 0 "[ . 1 . 2]" 1
183 1 55 CYS H 1 55 CYS HB3 . . 3.850 3.436 3.350 3.576 . 0 0 "[ . 1 . 2]" 1
184 1 52 ALA MB 1 55 CYS H . . 4.720 4.681 4.490 4.739 0.019 15 0 "[ . 1 . 2]" 1
185 1 45 TYR QD 1 46 SER H . . 4.430 4.089 3.421 4.454 0.024 6 0 "[ . 1 . 2]" 1
186 1 45 TYR QD 1 47 ARG H . . 5.490 4.725 4.476 4.994 . 0 0 "[ . 1 . 2]" 1
187 1 45 TYR HA 1 45 TYR QD . . 3.820 2.667 2.221 2.962 . 0 0 "[ . 1 . 2]" 1
188 1 45 TYR QD 1 51 CYS HB2 . . 4.210 3.025 2.756 3.589 . 0 0 "[ . 1 . 2]" 1
189 1 45 TYR QD 1 50 GLU QB . . 3.170 2.559 2.152 3.068 . 0 0 "[ . 1 . 2]" 1
190 1 28 TYR HA 1 28 TYR QD . . 4.050 2.672 2.135 3.299 . 0 0 "[ . 1 . 2]" 1
191 1 28 TYR QD 1 29 CYS H . . 4.590 4.098 3.767 4.478 . 0 0 "[ . 1 . 2]" 1
192 1 29 CYS H 1 45 TYR QD . . 4.900 3.372 2.541 4.021 . 0 0 "[ . 1 . 2]" 1
193 1 27 TYR HA 1 28 TYR QD . . 4.650 3.935 2.718 4.618 . 0 0 "[ . 1 . 2]" 1
194 1 28 TYR QD 1 37 TYR QB . . 3.300 2.300 2.092 3.112 . 0 0 "[ . 1 . 2]" 1
195 1 28 TYR H 1 28 TYR QD . . 3.780 3.284 2.670 3.759 . 0 0 "[ . 1 . 2]" 1
196 1 28 TYR QD 1 37 TYR H . . 4.590 4.274 3.479 4.688 0.098 17 0 "[ . 1 . 2]" 1
197 1 53 ARG H 1 53 ARG HE . . 4.310 3.587 3.099 4.467 0.157 5 0 "[ . 1 . 2]" 1
198 1 52 ALA H 1 53 ARG H . . 3.590 2.808 2.678 2.964 . 0 0 "[ . 1 . 2]" 1
199 1 50 GLU HA 1 53 ARG H . . 4.100 3.589 3.315 3.783 . 0 0 "[ . 1 . 2]" 1
200 1 53 ARG H 1 53 ARG QD . . 4.380 4.148 3.362 4.391 0.011 6 0 "[ . 1 . 2]" 1
201 1 51 CYS HA 1 53 ARG H . . 5.430 4.945 4.179 5.188 . 0 0 "[ . 1 . 2]" 1
202 1 53 ARG H 1 55 CYS HB2 . . 5.500 5.485 5.131 5.534 0.034 4 0 "[ . 1 . 2]" 1
203 1 52 ALA MB 1 53 ARG H . . 3.350 2.370 2.206 3.130 . 0 0 "[ . 1 . 2]" 1
204 1 54 ASN HB2 1 54 ASN HD22 . . 3.780 3.553 3.523 3.576 . 0 0 "[ . 1 . 2]" 1
205 1 51 CYS H 1 52 ALA H . . 3.360 2.679 2.629 2.712 . 0 0 "[ . 1 . 2]" 1
206 1 50 GLU H 1 51 CYS H . . 4.620 2.616 2.287 3.045 . 0 0 "[ . 1 . 2]" 1
207 1 51 CYS H 1 51 CYS HB2 . . 3.780 3.591 2.926 3.666 . 0 0 "[ . 1 . 2]" 1
208 1 50 GLU QB 1 51 CYS H . . 3.520 2.620 2.241 2.945 . 0 0 "[ . 1 . 2]" 1
209 1 51 CYS H 1 52 ALA MB . . 4.270 4.301 4.274 4.333 0.063 15 0 "[ . 1 . 2]" 1
210 1 28 TYR H 1 37 TYR QD . . 4.070 2.931 2.201 4.109 0.039 18 0 "[ . 1 . 2]" 1
211 1 37 TYR H 1 37 TYR QD . . 3.900 3.544 2.922 3.864 . 0 0 "[ . 1 . 2]" 1
212 1 37 TYR QD 1 38 GLU H . . 4.290 3.874 3.417 4.344 0.054 2 0 "[ . 1 . 2]" 1
213 1 28 TYR QD 1 37 TYR QD . . 3.900 2.556 2.136 3.263 . 0 0 "[ . 1 . 2]" 1
214 1 37 TYR HA 1 37 TYR QD . . 3.400 2.622 2.204 3.090 . 0 0 "[ . 1 . 2]" 1
215 1 36 VAL HA 1 37 TYR QD . . 4.460 4.138 3.231 4.572 0.112 20 0 "[ . 1 . 2]" 1
216 1 28 TYR HB3 1 37 TYR QD . . 4.760 4.216 3.843 4.752 . 0 0 "[ . 1 . 2]" 1
217 1 27 TYR QD 1 37 TYR H . . 4.670 3.716 3.387 4.240 . 0 0 "[ . 1 . 2]" 1
218 1 27 TYR HA 1 27 TYR QD . . 3.560 2.534 2.261 2.909 . 0 0 "[ . 1 . 2]" 1
219 1 27 TYR QD 1 47 ARG HA . . 3.860 3.297 2.827 3.782 . 0 0 "[ . 1 . 2]" 1
220 1 27 TYR QD 1 36 VAL HA . . 3.680 2.162 1.973 2.393 . 0 0 "[ . 1 . 2]" 1
221 1 27 TYR QD 1 48 MET HG3 . . 5.200 4.525 3.548 5.221 0.021 11 0 "[ . 1 . 2]" 1
222 1 27 TYR QD 1 36 VAL HB . . 3.250 2.957 2.507 3.274 0.024 11 0 "[ . 1 . 2]" 1
223 1 27 TYR QD 1 28 TYR H . . 4.420 4.305 4.136 4.466 0.046 9 0 "[ . 1 . 2]" 1
224 1 27 TYR QD 1 47 ARG H . . 4.530 4.268 3.803 4.574 0.044 2 0 "[ . 1 . 2]" 1
225 1 25 THR HB 1 27 TYR QD . . 4.790 4.673 4.060 4.929 0.139 20 0 "[ . 1 . 2]" 1
226 1 27 TYR QD 1 48 MET HA . . 4.040 2.721 2.245 3.254 . 0 0 "[ . 1 . 2]" 1
227 1 27 TYR QD 1 48 MET HG2 . . 5.200 5.009 3.098 5.262 0.062 1 0 "[ . 1 . 2]" 1
228 1 27 TYR QD 1 48 MET HB2 . . 3.330 2.973 2.823 3.177 . 0 0 "[ . 1 . 2]" 1
229 1 41 TYR H 1 41 TYR QD . . 4.650 4.306 4.133 4.566 . 0 0 "[ . 1 . 2]" 1
230 1 41 TYR QD 1 42 THR HB . . 4.360 3.652 2.570 4.392 0.032 16 0 "[ . 1 . 2]" 1
231 1 45 TYR QE 1 54 ASN HB3 . . 4.770 3.752 2.927 4.392 . 0 0 "[ . 1 . 2]" 1
232 1 29 CYS H 1 45 TYR QE . . 4.180 2.977 2.127 4.170 . 0 0 "[ . 1 . 2]" 1
233 1 29 CYS HB3 1 45 TYR QE . . 4.080 3.293 2.444 3.857 . 0 0 "[ . 1 . 2]" 1
234 1 45 TYR QE 1 51 CYS HA . . 4.290 3.259 2.503 3.721 . 0 0 "[ . 1 . 2]" 1
235 1 45 TYR QE 1 54 ASN HB2 . . 4.030 3.428 2.560 3.933 . 0 0 "[ . 1 . 2]" 1
236 1 28 TYR H 1 37 TYR QE . . 5.500 3.854 2.891 5.073 . 0 0 "[ . 1 . 2]" 1
237 1 35 LYS H 1 37 TYR QE . . 5.500 3.286 2.422 4.625 . 0 0 "[ . 1 . 2]" 1
238 1 28 TYR QD 1 37 TYR QE . . 4.920 4.363 3.663 4.939 0.019 15 0 "[ . 1 . 2]" 1
239 1 37 TYR HA 1 37 TYR QE . . 5.250 4.586 4.457 4.738 . 0 0 "[ . 1 . 2]" 1
240 1 30 MET HG2 1 37 TYR QE . . 4.660 3.428 2.353 4.698 0.038 14 0 "[ . 1 . 2]" 1
241 1 30 MET HG3 1 37 TYR QE . . 4.660 3.397 2.251 4.672 0.012 17 0 "[ . 1 . 2]" 1
242 1 35 LYS HB2 1 37 TYR QE . . 3.310 3.107 2.158 3.451 0.141 19 0 "[ . 1 . 2]" 1
243 1 30 MET ME 1 37 TYR QE . . 3.800 3.016 2.228 3.843 0.043 12 0 "[ . 1 . 2]" 1
244 1 35 LYS HB3 1 37 TYR QE . . 3.310 2.720 2.079 3.353 0.043 9 0 "[ . 1 . 2]" 1
245 1 8 VAL QG 1 37 TYR QE . . 4.140 3.605 2.544 4.609 0.469 2 0 "[ . 1 . 2]" 1
246 1 37 TYR QD 1 41 TYR QE . . 5.270 4.978 3.728 5.294 0.024 14 0 "[ . 1 . 2]" 1
247 1 41 TYR QE 1 42 THR HB . . 5.270 4.767 3.690 5.307 0.037 10 0 "[ . 1 . 2]" 1
248 1 28 TYR QE 1 44 GLY H . . 4.510 3.414 2.011 4.575 0.065 6 0 "[ . 1 . 2]" 1
249 1 28 TYR QE 1 41 TYR HB3 . . 4.060 2.925 2.287 3.442 . 0 0 "[ . 1 . 2]" 1
250 1 28 TYR QE 1 41 TYR HB2 . . 4.060 3.400 2.650 4.201 0.141 20 0 "[ . 1 . 2]" 1
251 1 49 GLY H 1 50 GLU H . . 3.710 2.709 2.581 2.851 . 0 0 "[ . 1 . 2]" 1
252 1 50 GLU H 1 52 ALA H . . 5.500 3.955 3.748 4.230 . 0 0 "[ . 1 . 2]" 1
253 1 49 GLY HA2 1 50 GLU H . . 3.520 3.530 3.444 3.564 0.044 19 0 "[ . 1 . 2]" 1
254 1 50 GLU H 1 50 GLU QB . . 2.980 2.397 2.171 2.521 . 0 0 "[ . 1 . 2]" 1
255 1 47 ARG HB2 1 50 GLU H . . 3.980 3.033 2.666 3.717 . 0 0 "[ . 1 . 2]" 1
256 1 47 ARG HB3 1 50 GLU H . . 3.980 3.134 2.583 3.958 . 0 0 "[ . 1 . 2]" 1
257 1 29 CYS HA 1 34 CYS HA . . 3.580 2.168 2.014 2.315 . 0 0 "[ . 1 . 2]" 1
258 1 17 LYS HA 1 18 GLY H . . 3.500 2.661 2.102 3.543 0.043 8 0 "[ . 1 . 2]" 1
259 1 8 VAL HA 1 9 PRO HD2 . . 3.230 2.309 2.165 2.483 . 0 0 "[ . 1 . 2]" 1
260 1 22 ALA HA 1 23 ARG H . . 3.300 2.395 2.270 2.633 . 0 0 "[ . 1 . 2]" 1
261 1 7 THR HB 1 8 VAL H . . 4.330 3.225 2.023 4.221 . 0 0 "[ . 1 . 2]" 1
262 1 25 THR H 1 25 THR HB . . 3.490 2.910 2.534 3.254 . 0 0 "[ . 1 . 2]" 1
263 1 16 VAL HA 1 17 LYS H . . 3.490 3.193 2.091 3.520 0.030 10 0 "[ . 1 . 2]" 1
264 1 10 ILE HA 1 11 GLY H . . 2.910 2.212 2.108 2.580 . 0 0 "[ . 1 . 2]" 1
265 1 10 ILE HA 1 10 ILE HG13 . . 3.890 3.277 2.452 3.851 . 0 0 "[ . 1 . 2]" 1
266 1 50 GLU HA 1 53 ARG HG2 . . 4.230 2.209 2.100 2.346 . 0 0 "[ . 1 . 2]" 1
267 1 52 ALA HA 1 55 CYS HB3 . . 4.130 4.190 4.154 4.226 0.096 11 0 "[ . 1 . 2]" 1
268 1 8 VAL QG 1 9 PRO HD2 . . 3.530 2.400 2.009 3.144 . 0 0 "[ . 1 . 2]" 1
269 1 49 GLY HA2 1 52 ALA H . . 3.890 3.759 3.509 3.903 0.013 10 0 "[ . 1 . 2]" 1
270 1 13 SER HB2 1 14 GLU H . . 4.510 4.281 3.130 4.563 0.053 5 0 "[ . 1 . 2]" 1
271 1 14 GLU HA 1 15 PRO HD3 . . 3.310 2.411 2.190 2.627 . 0 0 "[ . 1 . 2]" 1
272 1 41 TYR H 1 41 TYR HB2 . . 3.660 2.640 2.213 3.231 . 0 0 "[ . 1 . 2]" 1
273 1 47 ARG HA 1 47 ARG HD2 . . 4.550 3.150 2.159 4.579 0.029 16 0 "[ . 1 . 2]" 1
274 1 40 CYS HA 1 41 TYR HB2 . . 5.500 4.729 4.204 5.441 . 0 0 "[ . 1 . 2]" 1
275 1 47 ARG HB3 1 47 ARG HD2 . . 4.170 2.501 2.356 3.591 . 0 0 "[ . 1 . 2]" 1
276 1 24 PHE HB2 1 25 THR H . . 4.580 3.643 2.419 4.459 . 0 0 "[ . 1 . 2]" 1
277 1 48 MET HA 1 51 CYS H . . 4.040 3.421 3.003 3.786 . 0 0 "[ . 1 . 2]" 1
278 1 24 PHE H 1 24 PHE HB2 . . 4.170 3.473 2.605 3.937 . 0 0 "[ . 1 . 2]" 1
279 1 48 MET HA 1 52 ALA H . . 5.140 4.218 3.867 4.494 . 0 0 "[ . 1 . 2]" 1
280 1 27 TYR HB2 1 48 MET HA . . 4.600 3.244 2.483 3.742 . 0 0 "[ . 1 . 2]" 1
281 1 12 TRP H 1 12 TRP HB2 . . 3.870 2.640 2.061 3.547 . 0 0 "[ . 1 . 2]" 1
282 1 8 VAL QG 1 12 TRP HB2 . . 3.360 2.913 2.067 4.302 0.942 3 4 "[ + . * 1 .- * 2]" 1
283 1 12 TRP HB2 1 30 MET ME . . 4.630 3.413 2.237 4.097 . 0 0 "[ . 1 . 2]" 1
284 1 29 CYS HB2 1 45 TYR QE . . 4.080 3.569 2.946 4.078 . 0 0 "[ . 1 . 2]" 1
285 1 14 GLU HA 1 15 PRO HD2 . . 3.310 2.415 2.098 2.621 . 0 0 "[ . 1 . 2]" 1
286 1 47 ARG HA 1 47 ARG HD3 . . 4.550 2.505 2.089 4.067 . 0 0 "[ . 1 . 2]" 1
287 1 47 ARG HB2 1 47 ARG HD3 . . 4.170 3.835 3.277 4.241 0.071 15 0 "[ . 1 . 2]" 1
288 1 47 ARG HB3 1 47 ARG HD3 . . 4.170 3.073 2.325 3.708 . 0 0 "[ . 1 . 2]" 1
289 1 8 VAL HA 1 9 PRO HD3 . . 3.230 2.433 2.284 2.610 . 0 0 "[ . 1 . 2]" 1
290 1 8 VAL QG 1 9 PRO HD3 . . 3.530 3.487 3.195 3.907 0.377 8 0 "[ . 1 . 2]" 1
291 1 8 VAL QG 1 12 TRP HB3 . . 3.360 2.614 1.968 3.628 0.268 3 0 "[ . 1 . 2]" 1
292 1 12 TRP H 1 12 TRP HB3 . . 3.870 2.937 2.187 3.654 . 0 0 "[ . 1 . 2]" 1
293 1 50 GLU HA 1 53 ARG QD . . 3.890 2.911 2.122 3.405 . 0 0 "[ . 1 . 2]" 1
294 1 53 ARG HA 1 53 ARG QD . . 4.740 4.533 4.328 4.665 . 0 0 "[ . 1 . 2]" 1
295 1 24 PHE HB3 1 25 THR H . . 4.580 4.182 3.738 4.499 . 0 0 "[ . 1 . 2]" 1
296 1 20 CYS H 1 20 CYS HB2 . . 4.020 2.683 2.305 3.992 . 0 0 "[ . 1 . 2]" 1
297 1 6 CYS HB3 1 7 THR H . . 5.150 3.795 2.300 4.562 . 0 0 "[ . 1 . 2]" 1
298 1 28 TYR HB3 1 37 TYR QE . . 5.500 4.614 3.454 5.452 . 0 0 "[ . 1 . 2]" 1
299 1 35 LYS HE2 1 35 LYS HG3 . . 4.080 3.445 2.386 4.222 0.142 5 0 "[ . 1 . 2]" 1
300 1 40 CYS H 1 40 CYS HB2 . . 3.770 2.615 2.402 3.602 . 0 0 "[ . 1 . 2]" 1
301 1 55 CYS H 1 55 CYS HB2 . . 3.480 2.403 2.250 2.475 . 0 0 "[ . 1 . 2]" 1
302 1 35 LYS HE3 1 35 LYS HG3 . . 4.080 3.530 2.332 4.178 0.098 1 0 "[ . 1 . 2]" 1
303 1 28 TYR HB2 1 29 CYS H . . 4.120 4.088 3.426 4.253 0.133 19 0 "[ . 1 . 2]" 1
304 1 28 TYR H 1 28 TYR HB2 . . 3.210 2.723 2.479 2.958 . 0 0 "[ . 1 . 2]" 1
305 1 28 TYR HB2 1 37 TYR QD . . 3.740 2.569 2.245 3.121 . 0 0 "[ . 1 . 2]" 1
306 1 28 TYR HB2 1 37 TYR QE . . 4.350 3.237 2.159 4.269 . 0 0 "[ . 1 . 2]" 1
307 1 52 ALA HA 1 55 CYS HB2 . . 3.480 3.425 3.094 3.526 0.046 14 0 "[ . 1 . 2]" 1
308 1 51 CYS HA 1 54 ASN HB2 . . 3.750 3.403 3.055 3.774 0.024 3 0 "[ . 1 . 2]" 1
309 1 45 TYR QD 1 51 CYS HB3 . . 4.210 2.758 2.366 4.206 . 0 0 "[ . 1 . 2]" 1
310 1 51 CYS H 1 51 CYS HB3 . . 3.780 2.461 2.233 2.610 . 0 0 "[ . 1 . 2]" 1
311 1 27 TYR H 1 27 TYR HB3 . . 4.010 3.836 3.592 3.974 . 0 0 "[ . 1 . 2]" 1
312 1 40 CYS H 1 40 CYS HB3 . . 3.770 3.382 2.568 3.810 0.040 13 0 "[ . 1 . 2]" 1
313 1 27 TYR HB2 1 28 TYR H . . 4.400 4.046 3.572 4.357 . 0 0 "[ . 1 . 2]" 1
314 1 45 TYR H 1 45 TYR HB3 . . 3.980 3.715 3.522 3.891 . 0 0 "[ . 1 . 2]" 1
315 1 27 TYR HB2 1 51 CYS H . . 5.470 4.611 4.240 5.080 . 0 0 "[ . 1 . 2]" 1
316 1 41 TYR H 1 41 TYR HB3 . . 3.660 2.748 2.405 3.316 . 0 0 "[ . 1 . 2]" 1
317 1 40 CYS HA 1 41 TYR HB3 . . 5.500 4.921 4.199 5.498 . 0 0 "[ . 1 . 2]" 1
318 1 37 TYR QB 1 41 TYR QD . . 4.080 3.938 3.294 4.141 0.061 4 0 "[ . 1 . 2]" 1
319 1 37 TYR QB 1 41 TYR QE . . 5.500 5.291 4.755 5.532 0.032 3 0 "[ . 1 . 2]" 1
320 1 37 TYR H 1 37 TYR QB . . 3.280 2.719 2.509 2.853 . 0 0 "[ . 1 . 2]" 1
321 1 28 TYR QE 1 37 TYR QB . . 3.460 2.820 2.333 3.482 0.022 11 0 "[ . 1 . 2]" 1
322 1 50 GLU H 1 50 GLU QG . . 3.740 2.637 2.414 3.583 . 0 0 "[ . 1 . 2]" 1
323 1 50 GLU HA 1 50 GLU QG . . 3.260 2.632 2.211 2.964 . 0 0 "[ . 1 . 2]" 1
324 1 37 TYR QB 1 38 GLU H . . 4.380 2.821 2.159 3.647 . 0 0 "[ . 1 . 2]" 1
325 1 38 GLU H 1 38 GLU QG . . 3.670 2.775 2.181 3.636 . 0 0 "[ . 1 . 2]" 1
326 1 38 GLU QG 1 39 GLY H . . 4.740 4.272 3.760 4.752 0.012 1 0 "[ . 1 . 2]" 1
327 1 48 MET HG2 1 49 GLY H . . 5.260 4.528 3.862 5.149 . 0 0 "[ . 1 . 2]" 1
328 1 36 VAL MG1 1 38 GLU QG . . 4.680 4.606 3.951 4.745 0.065 15 0 "[ . 1 . 2]" 1
329 1 38 GLU HA 1 38 GLU QG . . 3.920 2.528 2.343 3.379 . 0 0 "[ . 1 . 2]" 1
330 1 25 THR MG 1 38 GLU QG . . 3.790 2.909 2.065 3.815 0.025 1 0 "[ . 1 . 2]" 1
331 1 5 GLU HB2 1 6 CYS H . . 4.070 3.062 2.147 4.092 0.022 17 0 "[ . 1 . 2]" 1
332 1 15 PRO QB 1 37 TYR QD . . 3.970 3.688 2.544 4.065 0.095 1 0 "[ . 1 . 2]" 1
333 1 35 LYS HA 1 48 MET ME . . 4.910 4.073 2.881 4.867 . 0 0 "[ . 1 . 2]" 1
334 1 45 TYR HB2 1 50 GLU QB . . 4.740 3.579 3.006 4.031 . 0 0 "[ . 1 . 2]" 1
335 1 27 TYR HB2 1 48 MET ME . . 4.570 4.079 2.928 4.543 . 0 0 "[ . 1 . 2]" 1
336 1 45 TYR HB3 1 50 GLU QB . . 4.740 2.276 2.038 2.547 . 0 0 "[ . 1 . 2]" 1
337 1 47 ARG H 1 50 GLU QB . . 4.400 3.076 2.426 3.582 . 0 0 "[ . 1 . 2]" 1
338 1 27 TYR QD 1 48 MET ME . . 3.260 2.916 2.450 3.261 0.001 14 0 "[ . 1 . 2]" 1
339 1 48 MET HB2 1 48 MET ME . . 3.510 2.481 2.223 3.630 0.120 16 0 "[ . 1 . 2]" 1
340 1 16 VAL H 1 16 VAL HB . . 3.050 2.652 2.400 3.018 . 0 0 "[ . 1 . 2]" 1
341 1 16 VAL HB 1 17 LYS H . . 5.090 3.803 2.548 4.511 . 0 0 "[ . 1 . 2]" 1
342 1 47 ARG HB2 1 47 ARG HD2 . . 4.170 3.625 2.562 4.199 0.029 9 0 "[ . 1 . 2]" 1
343 1 10 ILE H 1 10 ILE HB . . 3.860 2.973 2.525 3.889 0.029 19 0 "[ . 1 . 2]" 1
344 1 12 TRP HE3 1 30 MET ME . . 4.530 3.851 2.555 5.226 0.696 13 1 "[ . 1 + . 2]" 1
345 1 12 TRP HD1 1 30 MET ME . . 4.170 4.107 2.990 4.471 0.301 5 0 "[ . 1 . 2]" 1
346 1 8 VAL HA 1 9 PRO HG2 . . 5.240 4.500 4.376 4.633 . 0 0 "[ . 1 . 2]" 1
347 1 8 VAL HA 1 30 MET ME . . 4.190 3.912 2.439 5.157 0.967 2 5 "[ + -.* ** . 2]" 1
348 1 28 TYR HB3 1 30 MET ME . . 5.500 5.220 4.556 5.570 0.070 17 0 "[ . 1 . 2]" 1
349 1 28 TYR HB2 1 30 MET ME . . 5.500 4.657 3.700 5.446 . 0 0 "[ . 1 . 2]" 1
350 1 53 ARG H 1 53 ARG HG2 . . 4.100 2.524 2.219 2.740 . 0 0 "[ . 1 . 2]" 1
351 1 53 ARG HG2 1 55 CYS H . . 5.500 5.054 4.757 5.333 . 0 0 "[ . 1 . 2]" 1
352 1 8 VAL HA 1 9 PRO HG3 . . 5.240 4.571 4.496 4.689 . 0 0 "[ . 1 . 2]" 1
353 1 12 TRP HB3 1 30 MET ME . . 4.630 3.254 2.262 3.820 . 0 0 "[ . 1 . 2]" 1
354 1 26 ARG H 1 26 ARG HG2 . . 4.750 4.460 2.360 4.867 0.117 20 0 "[ . 1 . 2]" 1
355 1 26 ARG HG2 1 28 TYR QE . . 3.760 2.618 2.209 3.614 . 0 0 "[ . 1 . 2]" 1
356 1 53 ARG H 1 53 ARG HG3 . . 4.100 3.781 3.339 4.016 . 0 0 "[ . 1 . 2]" 1
357 1 50 GLU HA 1 53 ARG HG3 . . 4.230 3.680 3.509 3.828 . 0 0 "[ . 1 . 2]" 1
358 1 53 ARG HG3 1 55 CYS H . . 5.500 5.166 5.026 5.432 . 0 0 "[ . 1 . 2]" 1
359 1 21 LYS HA 1 21 LYS QD . . 3.770 2.971 2.162 3.878 0.108 6 0 "[ . 1 . 2]" 1
360 1 26 ARG HG3 1 28 TYR QE . . 3.760 3.440 2.397 3.877 0.117 9 0 "[ . 1 . 2]" 1
361 1 27 TYR QD 1 48 MET HB3 . . 4.260 4.305 4.269 4.374 0.114 2 0 "[ . 1 . 2]" 1
362 1 47 ARG HA 1 47 ARG QG . . 3.540 2.819 2.363 2.993 . 0 0 "[ . 1 . 2]" 1
363 1 26 ARG HG3 1 27 TYR H . . 4.030 2.637 2.012 4.015 . 0 0 "[ . 1 . 2]" 1
364 1 48 MET H 1 48 MET HB3 . . 3.880 2.553 2.408 2.975 . 0 0 "[ . 1 . 2]" 1
365 1 19 LEU H 1 19 LEU QB . . 3.890 2.614 2.197 3.429 . 0 0 "[ . 1 . 2]" 1
366 1 35 LYS HB3 1 36 VAL H . . 4.480 2.836 2.172 3.805 . 0 0 "[ . 1 . 2]" 1
367 1 19 LEU QB 1 20 CYS H . . 3.970 3.746 2.256 4.043 0.073 1 0 "[ . 1 . 2]" 1
368 1 10 ILE H 1 10 ILE HG12 . . 4.350 2.860 1.950 3.871 . 0 0 "[ . 1 . 2]" 1
369 1 23 ARG H 1 23 ARG HB2 . . 3.760 3.101 2.199 3.801 0.041 16 0 "[ . 1 . 2]" 1
370 1 10 ILE HA 1 10 ILE HG12 . . 3.890 3.388 2.555 3.851 . 0 0 "[ . 1 . 2]" 1
371 1 35 LYS HA 1 35 LYS HG2 . . 4.250 2.663 2.305 3.535 . 0 0 "[ . 1 . 2]" 1
372 1 23 ARG H 1 23 ARG HG3 . . 4.190 3.167 2.079 3.871 . 0 0 "[ . 1 . 2]" 1
373 1 35 LYS HE2 1 35 LYS HG2 . . 4.080 3.326 2.456 3.804 . 0 0 "[ . 1 . 2]" 1
374 1 35 LYS HE3 1 35 LYS HG2 . . 4.080 3.035 2.305 3.920 . 0 0 "[ . 1 . 2]" 1
375 1 17 LYS H 1 17 LYS HG2 . . 4.340 3.157 2.099 4.400 0.060 4 0 "[ . 1 . 2]" 1
376 1 52 ALA MB 1 53 ARG HA . . 4.830 3.832 3.723 4.248 . 0 0 "[ . 1 . 2]" 1
377 1 52 ALA H 1 52 ALA MB . . 3.450 2.199 2.158 2.227 . 0 0 "[ . 1 . 2]" 1
378 1 48 MET H 1 48 MET HB2 . . 4.030 2.425 2.010 2.623 . 0 0 "[ . 1 . 2]" 1
379 1 49 GLY HA2 1 52 ALA MB . . 3.460 2.750 2.445 2.968 . 0 0 "[ . 1 . 2]" 1
380 1 35 LYS HA 1 35 LYS HG3 . . 4.250 2.516 2.275 2.784 . 0 0 "[ . 1 . 2]" 1
381 1 10 ILE H 1 10 ILE HG13 . . 4.350 2.848 2.011 3.563 . 0 0 "[ . 1 . 2]" 1
382 1 7 THR HA 1 7 THR MG . . 3.430 2.592 2.301 3.270 . 0 0 "[ . 1 . 2]" 1
383 1 42 THR HA 1 42 THR MG . . 3.720 2.568 2.260 3.265 . 0 0 "[ . 1 . 2]" 1
384 1 25 THR MG 1 27 TYR QD . . 3.880 3.867 3.551 3.943 0.063 17 0 "[ . 1 . 2]" 1
385 1 25 THR MG 1 38 GLU HA . . 4.700 3.493 2.073 4.732 0.032 1 0 "[ . 1 . 2]" 1
386 1 15 PRO HA 1 16 VAL QG . . 5.110 3.617 2.964 4.041 . 0 0 "[ . 1 . 2]" 1
387 1 16 VAL QG 1 17 LYS H . . 3.940 3.086 2.425 3.811 . 0 0 "[ . 1 . 2]" 1
388 1 8 VAL QG 1 14 GLU HA . . 4.160 3.405 2.180 4.713 0.553 13 1 "[ . 1 + . 2]" 1
389 1 8 VAL HA 1 8 VAL QG . . 3.220 2.220 2.151 2.379 . 0 0 "[ . 1 . 2]" 1
390 1 19 LEU QB 1 19 LEU MD1 . . 2.690 2.220 2.086 2.356 . 0 0 "[ . 1 . 2]" 1
391 1 19 LEU H 1 19 LEU MD2 . . 4.790 3.933 1.838 4.786 . 0 0 "[ . 1 . 2]" 1
392 1 19 LEU QB 1 19 LEU MD2 . . 2.690 2.186 2.068 2.403 . 0 0 "[ . 1 . 2]" 1
393 1 36 VAL MG2 1 37 TYR H . . 4.050 2.657 2.447 2.915 . 0 0 "[ . 1 . 2]" 1
394 1 36 VAL MG2 1 38 GLU QG . . 4.680 3.560 2.073 4.171 . 0 0 "[ . 1 . 2]" 1
395 1 35 LYS HA 1 36 VAL MG2 . . 5.500 5.481 5.361 5.537 0.037 14 0 "[ . 1 . 2]" 1
396 1 25 THR MG 1 36 VAL MG2 . . 3.890 1.933 1.891 2.009 . 0 0 "[ . 1 . 2]" 1
397 1 36 VAL H 1 36 VAL MG1 . . 3.900 2.142 1.940 2.327 . 0 0 "[ . 1 . 2]" 1
398 1 35 LYS HA 1 36 VAL MG1 . . 5.500 4.090 3.744 4.389 . 0 0 "[ . 1 . 2]" 1
399 1 25 THR MG 1 36 VAL MG1 . . 3.890 3.816 3.665 3.908 0.018 1 0 "[ . 1 . 2]" 1
400 1 7 THR HA 1 8 VAL QG . . 4.740 3.443 3.098 3.934 . 0 0 "[ . 1 . 2]" 1
401 1 3 LYS H 1 3 LYS HG3 . . 5.500 3.735 2.287 4.764 . 0 0 "[ . 1 . 2]" 1
402 1 48 MET HB3 1 49 GLY H . . 4.070 2.907 2.645 3.193 . 0 0 "[ . 1 . 2]" 1
403 1 26 ARG H 1 26 ARG HG3 . . 4.750 4.500 3.596 4.759 0.009 20 0 "[ . 1 . 2]" 1
404 1 21 LYS H 1 21 LYS QD . . 5.500 3.792 2.230 5.128 . 0 0 "[ . 1 . 2]" 1
405 1 19 LEU H 1 19 LEU MD1 . . 4.790 3.629 2.279 4.646 . 0 0 "[ . 1 . 2]" 1
406 1 30 MET HA 1 30 MET ME . . 4.590 3.982 2.929 4.591 0.001 7 0 "[ . 1 . 2]" 1
407 1 8 VAL QG 1 30 MET ME . . 4.090 2.188 1.921 2.604 . 0 0 "[ . 1 . 2]" 1
408 1 13 SER HB3 1 14 GLU H . . 4.510 4.050 2.064 4.544 0.034 9 0 "[ . 1 . 2]" 1
409 1 53 ARG HA 1 55 CYS H . . 5.500 3.761 3.562 4.491 . 0 0 "[ . 1 . 2]" 1
410 1 48 MET HB3 1 48 MET ME . . 4.180 3.625 3.377 4.129 . 0 0 "[ . 1 . 2]" 1
411 1 3 LYS H 1 3 LYS QB . . 3.410 2.558 2.103 3.375 . 0 0 "[ . 1 . 2]" 1
412 1 4 GLU H 1 4 GLU QB . . 3.270 2.372 2.094 2.722 . 0 0 "[ . 1 . 2]" 1
413 1 4 GLU QB 1 5 GLU H . . 4.250 3.168 2.158 3.971 . 0 0 "[ . 1 . 2]" 1
414 1 5 GLU QB 1 6 CYS H . . 3.380 2.531 1.877 3.497 0.117 3 0 "[ . 1 . 2]" 1
415 1 6 CYS H 1 6 CYS QB . . 3.020 2.493 2.178 3.041 0.021 1 0 "[ . 1 . 2]" 1
416 1 8 VAL HA 1 9 PRO QG . . 4.510 4.039 3.950 4.151 . 0 0 "[ . 1 . 2]" 1
417 1 8 VAL HA 1 9 PRO QD . . 2.760 2.102 2.019 2.220 . 0 0 "[ . 1 . 2]" 1
418 1 8 VAL HB 1 9 PRO QD . . 3.710 3.239 2.121 3.861 0.151 15 0 "[ . 1 . 2]" 1
419 1 8 VAL HB 1 12 TRP QB . . 4.130 3.628 2.462 4.307 0.177 17 0 "[ . 1 . 2]" 1
420 1 8 VAL QG 1 9 PRO QG . . 4.880 3.525 2.965 4.169 . 0 0 "[ . 1 . 2]" 1
421 1 8 VAL QG 1 9 PRO QD . . 2.940 2.349 1.990 3.016 0.076 2 0 "[ . 1 . 2]" 1
422 1 8 VAL QG 1 12 TRP QB . . 2.910 2.331 1.948 3.447 0.537 3 1 "[ + . 1 . 2]" 1
423 1 8 VAL QG 1 35 LYS QB . . 4.500 4.261 3.450 5.140 0.640 2 1 "[ + . 1 . 2]" 1
424 1 8 VAL QG 1 35 LYS QD . . 5.070 3.721 2.668 5.127 0.057 3 0 "[ . 1 . 2]" 1
425 1 8 VAL QG 1 35 LYS QE . . 3.970 3.488 2.285 4.284 0.314 20 0 "[ . 1 . 2]" 1
426 1 9 PRO QB 1 10 ILE H . . 3.870 2.656 2.071 3.406 . 0 0 "[ . 1 . 2]" 1
427 1 9 PRO QG 1 12 TRP H . . 5.350 4.344 3.687 5.161 . 0 0 "[ . 1 . 2]" 1
428 1 9 PRO QG 1 12 TRP HE3 . . 4.570 3.959 2.262 4.667 0.097 11 0 "[ . 1 . 2]" 1
429 1 9 PRO QD 1 12 TRP HE3 . . 4.840 3.766 2.439 4.839 . 0 0 "[ . 1 . 2]" 1
430 1 10 ILE H 1 10 ILE QG . . 3.520 2.259 1.940 2.987 . 0 0 "[ . 1 . 2]" 1
431 1 10 ILE HA 1 10 ILE QG . . 3.410 2.881 2.413 3.381 . 0 0 "[ . 1 . 2]" 1
432 1 10 ILE MG 1 11 GLY QA . . 5.340 3.733 3.047 4.979 . 0 0 "[ . 1 . 2]" 1
433 1 10 ILE QG 1 11 GLY H . . 5.150 4.102 3.232 4.691 . 0 0 "[ . 1 . 2]" 1
434 1 12 TRP H 1 12 TRP QB . . 3.340 2.290 2.026 2.502 . 0 0 "[ . 1 . 2]" 1
435 1 12 TRP QB 1 12 TRP HE3 . . 3.410 2.459 2.340 2.654 . 0 0 "[ . 1 . 2]" 1
436 1 12 TRP QB 1 13 SER H . . 4.110 2.539 1.993 3.657 . 0 0 "[ . 1 . 2]" 1
437 1 12 TRP QB 1 30 MET ME . . 4.070 2.841 2.189 3.455 . 0 0 "[ . 1 . 2]" 1
438 1 13 SER H 1 13 SER QB . . 3.600 2.693 2.288 3.217 . 0 0 "[ . 1 . 2]" 1
439 1 13 SER QB 1 14 GLU H . . 3.970 3.653 2.053 4.006 0.036 11 0 "[ . 1 . 2]" 1
440 1 14 GLU H 1 14 GLU QG . . 3.260 2.128 1.856 2.836 . 0 0 "[ . 1 . 2]" 1
441 1 14 GLU HA 1 14 GLU QG . . 3.600 3.430 3.369 3.524 . 0 0 "[ . 1 . 2]" 1
442 1 14 GLU HA 1 15 PRO QD . . 2.830 2.136 2.019 2.225 . 0 0 "[ . 1 . 2]" 1
443 1 14 GLU HB2 1 15 PRO QD . . 3.480 2.494 2.144 3.506 0.026 10 0 "[ . 1 . 2]" 1
444 1 14 GLU HB3 1 15 PRO QD . . 4.060 3.478 2.876 3.945 . 0 0 "[ . 1 . 2]" 1
445 1 15 PRO QD 1 37 TYR QE . . 3.990 2.715 2.058 3.785 . 0 0 "[ . 1 . 2]" 1
446 1 16 VAL H 1 17 LYS QB . . 4.580 4.435 3.759 4.653 0.073 3 0 "[ . 1 . 2]" 1
447 1 16 VAL H 1 17 LYS QG . . 5.100 4.317 3.445 5.144 0.044 16 0 "[ . 1 . 2]" 1
448 1 17 LYS H 1 17 LYS QB . . 3.070 2.534 2.133 3.162 0.092 6 0 "[ . 1 . 2]" 1
449 1 17 LYS H 1 17 LYS QG . . 3.540 2.608 2.068 3.466 . 0 0 "[ . 1 . 2]" 1
450 1 17 LYS HA 1 17 LYS QG . . 3.640 2.911 2.184 3.506 . 0 0 "[ . 1 . 2]" 1
451 1 17 LYS QB 1 18 GLY H . . 3.540 2.704 2.202 3.591 0.051 17 0 "[ . 1 . 2]" 1
452 1 17 LYS QB 1 18 GLY QA . . 4.050 3.851 3.586 4.117 0.067 17 0 "[ . 1 . 2]" 1
453 1 17 LYS QE 1 17 LYS QG . . 3.480 2.404 2.095 2.810 . 0 0 "[ . 1 . 2]" 1
454 1 17 LYS QG 1 18 GLY H . . 5.280 3.851 2.372 4.614 . 0 0 "[ . 1 . 2]" 1
455 1 19 LEU H 1 19 LEU QD . . 4.210 3.086 1.835 4.116 . 0 0 "[ . 1 . 2]" 1
456 1 19 LEU HA 1 19 LEU QD . . 3.220 2.511 2.129 3.480 0.260 13 0 "[ . 1 . 2]" 1
457 1 19 LEU QB 1 19 LEU QD . . 2.340 1.946 1.916 1.966 . 0 0 "[ . 1 . 2]" 1
458 1 20 CYS QB 1 21 LYS H . . 3.760 3.066 2.192 3.830 0.070 18 0 "[ . 1 . 2]" 1
459 1 21 LYS H 1 21 LYS QB . . 3.350 2.707 2.058 3.382 0.032 12 0 "[ . 1 . 2]" 1
460 1 21 LYS H 1 21 LYS QG . . 3.670 2.838 2.167 3.736 0.066 15 0 "[ . 1 . 2]" 1
461 1 21 LYS QB 1 22 ALA H . . 4.310 3.535 2.285 4.069 . 0 0 "[ . 1 . 2]" 1
462 1 22 ALA MB 1 23 ARG QG . . 4.640 4.120 3.337 4.717 0.077 11 0 "[ . 1 . 2]" 1
463 1 23 ARG H 1 23 ARG QB . . 3.090 2.597 2.178 2.965 . 0 0 "[ . 1 . 2]" 1
464 1 23 ARG H 1 23 ARG QG . . 3.630 2.454 2.039 3.223 . 0 0 "[ . 1 . 2]" 1
465 1 23 ARG QB 1 23 ARG QD . . 2.990 2.335 2.108 2.721 . 0 0 "[ . 1 . 2]" 1
466 1 23 ARG QB 1 24 PHE H . . 4.220 3.691 2.850 4.037 . 0 0 "[ . 1 . 2]" 1
467 1 24 PHE H 1 24 PHE QB . . 3.620 2.970 2.545 3.254 . 0 0 "[ . 1 . 2]" 1
468 1 24 PHE QB 1 25 THR H . . 3.720 3.373 2.391 3.844 0.124 7 0 "[ . 1 . 2]" 1
469 1 25 THR HB 1 36 VAL QG . . 4.400 3.135 2.120 4.291 . 0 0 "[ . 1 . 2]" 1
470 1 25 THR MG 1 36 VAL QG . . 2.900 1.928 1.887 2.001 . 0 0 "[ . 1 . 2]" 1
471 1 26 ARG H 1 36 VAL QG . . 4.190 3.670 2.963 4.222 0.032 17 0 "[ . 1 . 2]" 1
472 1 26 ARG HA 1 26 ARG QG . . 3.700 2.538 2.243 3.462 . 0 0 "[ . 1 . 2]" 1
473 1 26 ARG QB 1 26 ARG HE . . 3.810 3.049 2.170 3.984 0.174 18 0 "[ . 1 . 2]" 1
474 1 26 ARG QB 1 27 TYR H . . 4.300 3.181 2.188 3.822 . 0 0 "[ . 1 . 2]" 1
475 1 26 ARG HE 1 26 ARG QG . . 3.510 2.399 2.068 3.196 . 0 0 "[ . 1 . 2]" 1
476 1 26 ARG QG 1 28 TYR QD . . 4.800 3.709 3.222 4.476 . 0 0 "[ . 1 . 2]" 1
477 1 26 ARG QG 1 28 TYR QE . . 3.280 2.470 2.195 3.268 . 0 0 "[ . 1 . 2]" 1
478 1 26 ARG QG 1 45 TYR H . . 5.060 3.914 2.846 5.064 0.004 3 0 "[ . 1 . 2]" 1
479 1 27 TYR HA 1 36 VAL QG . . 5.440 4.065 3.864 4.394 . 0 0 "[ . 1 . 2]" 1
480 1 27 TYR QD 1 36 VAL QG . . 2.940 2.746 2.389 3.373 0.433 2 0 "[ . 1 . 2]" 1
481 1 27 TYR QD 1 48 MET QG . . 4.520 4.116 3.051 4.549 0.029 10 0 "[ . 1 . 2]" 1
482 1 28 TYR HA 1 29 CYS QB . . 4.530 4.126 4.036 4.231 . 0 0 "[ . 1 . 2]" 1
483 1 28 TYR HB2 1 30 MET QG . . 4.700 3.875 3.044 4.418 . 0 0 "[ . 1 . 2]" 1
484 1 28 TYR QD 1 44 GLY QA . . 5.340 2.809 2.100 4.598 . 0 0 "[ . 1 . 2]" 1
485 1 28 TYR QE 1 41 TYR QB . . 3.410 2.699 2.246 3.213 . 0 0 "[ . 1 . 2]" 1
486 1 29 CYS H 1 29 CYS QB . . 2.900 2.338 2.283 2.416 . 0 0 "[ . 1 . 2]" 1
487 1 29 CYS QB 1 45 TYR QE . . 3.470 3.030 2.334 3.502 0.032 2 0 "[ . 1 . 2]" 1
488 1 29 CYS QB 1 51 CYS QB . . 3.670 2.954 2.554 3.365 . 0 0 "[ . 1 . 2]" 1
489 1 29 CYS HB3 1 55 CYS HB3 . . 4.760 4.900 4.747 5.074 0.314 12 0 "[ . 1 . 2]" 1
490 1 30 MET H 1 30 MET QB . . 3.080 2.520 2.178 3.114 0.034 15 0 "[ . 1 . 2]" 1
491 1 30 MET H 1 30 MET QG . . 3.780 2.782 2.123 3.426 . 0 0 "[ . 1 . 2]" 1
492 1 30 MET HA 1 30 MET QG . . 3.610 2.752 2.206 3.436 . 0 0 "[ . 1 . 2]" 1
493 1 30 MET QG 1 35 LYS H . . 5.340 4.029 2.726 5.332 . 0 0 "[ . 1 . 2]" 1
494 1 30 MET QG 1 37 TYR QE . . 3.870 2.886 2.178 3.895 0.025 19 0 "[ . 1 . 2]" 1
495 1 30 MET ME 1 35 LYS QE . . 5.340 4.969 3.927 5.393 0.053 14 0 "[ . 1 . 2]" 1
496 1 15 PRO HD3 1 30 MET ME . . 4.160 4.134 3.153 4.814 0.654 18 3 "[ * . 1 - . + 2]" 1
497 1 14 GLU HA 1 30 MET ME . . 4.210 3.779 2.491 4.861 0.651 11 2 "[ . -+ . 2]" 1
498 1 31 GLY QA 1 33 CYS H . . 4.450 4.089 3.568 4.567 0.117 19 0 "[ . 1 . 2]" 1
499 1 32 ASN H 1 32 ASN QB . . 3.400 2.993 2.412 3.418 0.018 6 0 "[ . 1 . 2]" 1
500 1 32 ASN HA 1 56 PRO QB . . 5.340 4.365 4.140 4.817 . 0 0 "[ . 1 . 2]" 1
501 1 32 ASN HA 1 56 PRO QD . . 4.810 2.494 2.180 2.966 . 0 0 "[ . 1 . 2]" 1
502 1 32 ASN QB 1 33 CYS H . . 4.360 3.233 2.290 3.921 . 0 0 "[ . 1 . 2]" 1
503 1 32 ASN QB 1 56 PRO QD . . 4.270 3.947 3.475 4.308 0.038 17 0 "[ . 1 . 2]" 1
504 1 34 CYS H 1 34 CYS QB . . 3.180 3.099 2.799 3.207 0.027 19 0 "[ . 1 . 2]" 1
505 1 34 CYS QB 1 35 LYS H . . 4.010 2.999 2.426 3.703 . 0 0 "[ . 1 . 2]" 1
506 1 34 CYS QB 1 51 CYS HA . . 4.070 4.089 3.893 4.215 0.145 16 0 "[ . 1 . 2]" 1
507 1 34 CYS HB3 1 51 CYS HA . . 4.000 4.328 4.181 4.445 0.445 17 0 "[ . 1 . 2]" 1
508 1 35 LYS H 1 35 LYS QG . . 4.770 3.863 3.055 4.235 . 0 0 "[ . 1 . 2]" 1
509 1 35 LYS HA 1 35 LYS QG . . 3.690 2.252 2.169 2.334 . 0 0 "[ . 1 . 2]" 1
510 1 35 LYS HA 1 36 VAL QG . . 4.460 3.980 3.676 4.225 . 0 0 "[ . 1 . 2]" 1
511 1 35 LYS QB 1 35 LYS QE . . 4.000 2.565 2.075 3.616 . 0 0 "[ . 1 . 2]" 1
512 1 35 LYS QB 1 36 VAL H . . 3.880 2.750 2.153 3.491 . 0 0 "[ . 1 . 2]" 1
513 1 35 LYS QB 1 37 TYR QD . . 3.810 3.583 2.636 3.844 0.034 4 0 "[ . 1 . 2]" 1
514 1 35 LYS QE 1 35 LYS QG . . 3.180 2.386 2.063 2.800 . 0 0 "[ . 1 . 2]" 1
515 1 35 LYS QG 1 37 TYR QE . . 4.550 4.223 2.856 4.572 0.022 6 0 "[ . 1 . 2]" 1
516 1 35 LYS QD 1 37 TYR QE . . 3.860 3.541 2.300 3.959 0.099 9 0 "[ . 1 . 2]" 1
517 1 35 LYS QE 1 37 TYR QE . . 3.880 3.337 2.203 3.983 0.103 1 0 "[ . 1 . 2]" 1
518 1 36 VAL H 1 36 VAL QG . . 3.030 2.130 1.934 2.307 . 0 0 "[ . 1 . 2]" 1
519 1 36 VAL HA 1 36 VAL QG . . 3.140 2.243 2.186 2.337 . 0 0 "[ . 1 . 2]" 1
520 1 36 VAL QG 1 37 TYR H . . 3.170 2.620 2.420 2.856 . 0 0 "[ . 1 . 2]" 1
521 1 36 VAL QG 1 37 TYR HA . . 4.690 3.470 3.297 3.749 . 0 0 "[ . 1 . 2]" 1
522 1 36 VAL QG 1 38 GLU QG . . 4.000 3.433 2.066 3.913 . 0 0 "[ . 1 . 2]" 1
523 1 36 VAL QG 1 48 MET ME . . 4.550 4.142 3.809 4.813 0.263 16 0 "[ . 1 . 2]" 1
524 1 39 GLY QA 1 40 CYS H . . 3.040 2.259 2.173 2.302 . 0 0 "[ . 1 . 2]" 1
525 1 40 CYS H 1 40 CYS QB . . 3.240 2.452 2.227 2.674 . 0 0 "[ . 1 . 2]" 1
526 1 40 CYS HA 1 41 TYR QB . . 4.820 4.266 3.825 4.872 0.052 9 0 "[ . 1 . 2]" 1
527 1 40 CYS QB 1 42 THR H . . 4.700 4.426 4.165 4.719 0.019 14 0 "[ . 1 . 2]" 1
528 1 41 TYR H 1 41 TYR QB . . 3.150 2.374 2.103 2.839 . 0 0 "[ . 1 . 2]" 1
529 1 41 TYR QB 1 42 THR H . . 4.200 3.559 2.348 4.082 . 0 0 "[ . 1 . 2]" 1
530 1 44 GLY QA 1 45 TYR H . . 2.990 2.257 2.132 2.537 . 0 0 "[ . 1 . 2]" 1
531 1 44 GLY QA 1 45 TYR QD . . 5.340 3.691 3.166 4.805 . 0 0 "[ . 1 . 2]" 1
532 1 45 TYR H 1 45 TYR QB . . 3.290 2.579 2.344 2.790 . 0 0 "[ . 1 . 2]" 1
533 1 45 TYR QB 1 46 SER H . . 3.450 2.764 2.250 3.423 . 0 0 "[ . 1 . 2]" 1
534 1 45 TYR QB 1 47 ARG H . . 3.420 2.707 2.509 3.067 . 0 0 "[ . 1 . 2]" 1
535 1 45 TYR QB 1 50 GLU QB . . 3.910 2.251 2.007 2.521 . 0 0 "[ . 1 . 2]" 1
536 1 45 TYR QB 1 50 GLU QG . . 4.130 3.814 3.099 4.159 0.029 8 0 "[ . 1 . 2]" 1
537 1 45 TYR QB 1 51 CYS H . . 5.340 3.208 2.891 4.001 . 0 0 "[ . 1 . 2]" 1
538 1 45 TYR QD 1 51 CYS QB . . 3.470 2.499 2.286 2.872 . 0 0 "[ . 1 . 2]" 1
539 1 45 TYR QD 1 54 ASN QD . . 5.340 3.608 2.694 4.788 . 0 0 "[ . 1 . 2]" 1
540 1 46 SER H 1 46 SER QB . . 3.340 2.624 2.261 2.996 . 0 0 "[ . 1 . 2]" 1
541 1 46 SER QB 1 47 ARG H . . 4.310 3.408 2.601 3.945 . 0 0 "[ . 1 . 2]" 1
542 1 46 SER QB 1 47 ARG QG . . 3.940 3.356 2.928 3.938 . 0 0 "[ . 1 . 2]" 1
543 1 47 ARG H 1 47 ARG QB . . 3.260 2.610 2.331 2.822 . 0 0 "[ . 1 . 2]" 1
544 1 47 ARG HA 1 47 ARG QD . . 3.890 2.313 2.058 3.805 . 0 0 "[ . 1 . 2]" 1
545 1 47 ARG QB 1 47 ARG QD . . 3.050 2.293 2.077 2.505 . 0 0 "[ . 1 . 2]" 1
546 1 47 ARG QB 1 48 MET H . . 3.820 2.873 2.359 3.161 . 0 0 "[ . 1 . 2]" 1
547 1 47 ARG QB 1 49 GLY H . . 3.300 2.620 2.421 2.767 . 0 0 "[ . 1 . 2]" 1
548 1 47 ARG QB 1 50 GLU H . . 3.460 2.736 2.380 3.379 . 0 0 "[ . 1 . 2]" 1
549 1 47 ARG QB 1 50 GLU QG . . 3.300 2.503 2.144 3.346 0.046 5 0 "[ . 1 . 2]" 1
550 1 47 ARG QD 1 48 MET HB2 . . 5.340 5.251 4.663 5.444 0.104 4 0 "[ . 1 . 2]" 1
551 1 47 ARG QD 1 49 GLY H . . 4.210 4.067 3.547 4.276 0.066 6 0 "[ . 1 . 2]" 1
552 1 48 MET H 1 48 MET QG . . 4.560 3.978 3.644 4.041 . 0 0 "[ . 1 . 2]" 1
553 1 48 MET HA 1 48 MET QG . . 3.570 2.605 2.277 3.006 . 0 0 "[ . 1 . 2]" 1
554 1 48 MET QG 1 49 GLY H . . 4.510 3.940 3.693 4.482 . 0 0 "[ . 1 . 2]" 1
555 1 34 CYS HB2 1 48 MET ME . . 4.630 4.650 2.625 5.303 0.673 6 3 "[- .+ * 1 . 2]" 1
556 1 50 GLU HA 1 53 ARG QG . . 3.500 2.192 2.088 2.324 . 0 0 "[ . 1 . 2]" 1
557 1 51 CYS H 1 51 CYS QB . . 3.110 2.420 2.167 2.555 . 0 0 "[ . 1 . 2]" 1
558 1 51 CYS QB 1 52 ALA H . . 4.340 3.604 2.488 3.730 . 0 0 "[ . 1 . 2]" 1
559 1 51 CYS QB 1 52 ALA MB . . 5.340 4.692 3.771 4.839 . 0 0 "[ . 1 . 2]" 1
560 1 52 ALA MB 1 53 ARG QB . . 5.340 3.722 3.493 4.300 . 0 0 "[ . 1 . 2]" 1
561 1 52 ALA MB 1 53 ARG QG . . 5.340 4.323 3.981 4.664 . 0 0 "[ . 1 . 2]" 1
562 1 53 ARG H 1 53 ARG QG . . 3.450 2.488 2.197 2.697 . 0 0 "[ . 1 . 2]" 1
563 1 53 ARG HA 1 53 ARG QG . . 3.570 3.358 3.335 3.377 . 0 0 "[ . 1 . 2]" 1
564 1 53 ARG QB 1 53 ARG HE . . 4.720 2.396 2.044 3.926 . 0 0 "[ . 1 . 2]" 1
565 1 53 ARG QB 1 55 CYS H . . 5.340 4.901 4.781 5.325 . 0 0 "[ . 1 . 2]" 1
566 1 53 ARG QG 1 54 ASN H . . 3.640 2.487 2.297 2.655 . 0 0 "[ . 1 . 2]" 1
567 1 53 ARG QG 1 54 ASN QD . . 3.530 2.692 2.418 3.543 0.013 3 0 "[ . 1 . 2]" 1
568 1 53 ARG QG 1 55 CYS H . . 4.670 4.543 4.456 4.658 . 0 0 "[ . 1 . 2]" 1
569 1 54 ASN HB2 1 54 ASN QD . . 3.130 2.245 2.168 2.304 . 0 0 "[ . 1 . 2]" 1
570 1 56 PRO QB 1 57 GLY H . . 3.690 3.669 3.518 3.725 0.035 17 0 "[ . 1 . 2]" 1
571 1 56 PRO QG 1 57 GLY H . . 3.890 2.930 2.634 3.149 . 0 0 "[ . 1 . 2]" 1
572 1 56 PRO QD 1 57 GLY H . . 3.920 2.811 2.657 2.990 . 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 11
_Distance_constraint_stats_list.Viol_total 2.364
_Distance_constraint_stats_list.Viol_max 0.025
_Distance_constraint_stats_list.Viol_rms 0.0030
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0007
_Distance_constraint_stats_list.Viol_average_violations_only 0.0107
_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 6 CYS 0.012 0.012 12 0 "[ . 1 . 2]"
1 29 CYS 0.014 0.014 12 0 "[ . 1 . 2]"
1 33 CYS 0.012 0.012 12 0 "[ . 1 . 2]"
1 34 CYS 0.092 0.025 6 0 "[ . 1 . 2]"
1 51 CYS 0.092 0.025 6 0 "[ . 1 . 2]"
1 55 CYS 0.014 0.014 12 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 6 CYS SG 1 33 CYS SG . . 2.100 2.038 2.032 2.045 . 0 0 "[ . 1 . 2]" 2
2 1 6 CYS SG 1 33 CYS CB . . 3.100 3.057 2.994 3.088 . 0 0 "[ . 1 . 2]" 2
3 1 6 CYS CB 1 33 CYS SG . . 3.100 3.048 3.011 3.112 0.012 12 0 "[ . 1 . 2]" 2
4 1 29 CYS SG 1 55 CYS SG . . 2.100 2.033 2.025 2.041 . 0 0 "[ . 1 . 2]" 2
5 1 29 CYS SG 1 55 CYS CB . . 3.100 3.070 3.027 3.114 0.014 12 0 "[ . 1 . 2]" 2
6 1 29 CYS CB 1 55 CYS SG . . 3.100 3.060 3.029 3.087 . 0 0 "[ . 1 . 2]" 2
7 1 34 CYS SG 1 51 CYS SG . . 2.100 2.041 2.032 2.051 . 0 0 "[ . 1 . 2]" 2
8 1 34 CYS SG 1 51 CYS CB . . 3.100 3.089 3.033 3.125 0.025 6 0 "[ . 1 . 2]" 2
9 1 34 CYS CB 1 51 CYS SG . . 3.100 2.990 2.946 3.027 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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