NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
587351 |
2mwx   |
25376 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mwx
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 661
_Distance_constraint_stats_list.Viol_count 1048
_Distance_constraint_stats_list.Viol_total 1061.257
_Distance_constraint_stats_list.Viol_max 0.340
_Distance_constraint_stats_list.Viol_rms 0.0203
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0040
_Distance_constraint_stats_list.Viol_average_violations_only 0.0506
_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 GLU 0.004 0.002 6 0 "[ . 1 . 2]"
1 2 GLU 0.004 0.002 6 0 "[ . 1 . 2]"
1 3 GLU 0.039 0.032 17 0 "[ . 1 . 2]"
1 4 PHE 0.012 0.005 3 0 "[ . 1 . 2]"
1 5 GLN 0.475 0.083 16 0 "[ . 1 . 2]"
1 6 PHE 2.418 0.294 7 0 "[ . 1 . 2]"
1 7 LEU 2.113 0.195 18 0 "[ . 1 . 2]"
1 8 ARG 2.556 0.098 10 0 "[ . 1 . 2]"
1 9 CYS 3.690 0.128 1 0 "[ . 1 . 2]"
1 10 GLN 1.148 0.151 18 0 "[ . 1 . 2]"
1 11 GLN 6.759 0.163 1 0 "[ . 1 . 2]"
1 12 CYS 5.194 0.149 10 0 "[ . 1 . 2]"
1 13 GLN 1.055 0.084 9 0 "[ . 1 . 2]"
1 14 ALA 0.467 0.051 10 0 "[ . 1 . 2]"
1 15 GLU 1.512 0.181 10 0 "[ . 1 . 2]"
1 16 ALA 2.490 0.151 18 0 "[ . 1 . 2]"
1 17 LYS 0.280 0.064 12 0 "[ . 1 . 2]"
1 18 CYS 2.023 0.185 9 0 "[ . 1 . 2]"
1 19 PRO 1.982 0.195 18 0 "[ . 1 . 2]"
1 20 LYS 1.252 0.179 1 0 "[ . 1 . 2]"
1 21 LEU 0.793 0.340 5 0 "[ . 1 . 2]"
1 22 LEU 0.978 0.253 12 0 "[ . 1 . 2]"
1 23 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 CYS 2.079 0.335 11 0 "[ . 1 . 2]"
1 25 LEU 1.119 0.104 2 0 "[ . 1 . 2]"
1 26 HIS 0.890 0.100 20 0 "[ . 1 . 2]"
1 27 THR 0.709 0.208 19 0 "[ . 1 . 2]"
1 28 LEU 7.965 0.179 1 0 "[ . 1 . 2]"
1 29 CYS 5.007 0.149 10 0 "[ . 1 . 2]"
1 30 SER 4.634 0.185 9 0 "[ . 1 . 2]"
1 31 GLY 0.891 0.138 15 0 "[ . 1 . 2]"
1 32 CYS 3.743 0.163 1 0 "[ . 1 . 2]"
1 33 LEU 3.411 0.122 18 0 "[ . 1 . 2]"
1 34 GLU 0.003 0.002 1 0 "[ . 1 . 2]"
1 35 ALA 0.040 0.019 14 0 "[ . 1 . 2]"
1 36 SER 0.202 0.054 19 0 "[ . 1 . 2]"
1 37 GLY 0.379 0.145 19 0 "[ . 1 . 2]"
1 38 MET 2.135 0.145 19 0 "[ . 1 . 2]"
1 39 GLN 0.554 0.121 17 0 "[ . 1 . 2]"
1 40 CYS 3.743 0.253 12 0 "[ . 1 . 2]"
1 41 PRO 0.873 0.112 19 0 "[ . 1 . 2]"
1 42 ILE 4.399 0.208 19 0 "[ . 1 . 2]"
1 43 CYS 0.820 0.177 11 0 "[ . 1 . 2]"
1 44 GLN 2.134 0.333 11 0 "[ . 1 . 2]"
1 45 ALA 0.285 0.043 12 0 "[ . 1 . 2]"
1 46 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 47 TRP 0.747 0.104 2 0 "[ . 1 . 2]"
1 48 PRO 0.904 0.078 2 0 "[ . 1 . 2]"
1 49 LEU 5.328 0.335 11 0 "[ . 1 . 2]"
1 50 GLY 2.649 0.234 16 0 "[ . 1 . 2]"
1 51 ALA 1.121 0.234 16 0 "[ . 1 . 2]"
1 52 ASP 0.186 0.081 19 0 "[ . 1 . 2]"
1 53 THR 0.557 0.064 17 0 "[ . 1 . 2]"
1 54 PRO 1.158 0.083 4 0 "[ . 1 . 2]"
1 55 ALA 3.351 0.319 13 0 "[ . 1 . 2]"
1 56 LEU 2.395 0.319 13 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 24 CYS H 1 25 LEU H . . 2.990 2.539 2.369 2.890 . 0 0 "[ . 1 . 2]" 1
2 1 24 CYS H 1 25 LEU HA . . 4.650 4.586 4.461 4.627 . 0 0 "[ . 1 . 2]" 1
3 1 23 PRO QD 1 24 CYS H . . 3.740 2.800 2.765 2.833 . 0 0 "[ . 1 . 2]" 1
4 1 46 PRO QB 1 47 TRP H . . 4.160 3.896 3.561 3.996 . 0 0 "[ . 1 . 2]" 1
5 1 24 CYS H 1 25 LEU HG . . 5.100 5.021 4.797 5.202 0.102 18 0 "[ . 1 . 2]" 1
6 1 6 PHE QD 1 7 LEU H . . 4.490 3.365 2.522 4.210 . 0 0 "[ . 1 . 2]" 1
7 1 12 CYS HA 1 13 GLN HE21 . . 4.540 4.413 4.265 4.533 . 0 0 "[ . 1 . 2]" 1
8 1 13 GLN QB 1 13 GLN HE21 . . 4.250 3.347 3.274 3.475 . 0 0 "[ . 1 . 2]" 1
9 1 4 PHE H 1 4 PHE QD . . 4.520 3.474 2.083 4.486 . 0 0 "[ . 1 . 2]" 1
10 1 8 ARG H 1 16 ALA MB . . 4.350 4.063 3.756 4.342 . 0 0 "[ . 1 . 2]" 1
11 1 8 ARG H 1 27 THR MG . . 4.670 3.670 3.221 4.682 0.012 8 0 "[ . 1 . 2]" 1
12 1 47 TRP H 1 48 PRO QD . . 4.510 4.329 4.040 4.375 . 0 0 "[ . 1 . 2]" 1
13 1 7 LEU H 1 19 PRO HG3 . . 4.630 3.756 3.034 4.821 0.191 18 0 "[ . 1 . 2]" 1
14 1 44 GLN H 1 44 GLN QG . . 3.590 2.584 1.904 3.338 . 0 0 "[ . 1 . 2]" 1
15 1 44 GLN H 1 45 ALA H . . 3.740 2.569 2.127 2.721 . 0 0 "[ . 1 . 2]" 1
16 1 42 ILE H 1 43 CYS H . . 3.760 2.619 2.558 2.768 . 0 0 "[ . 1 . 2]" 1
17 1 11 GLN H 1 12 CYS H . . 2.850 1.884 1.856 1.942 . 0 0 "[ . 1 . 2]" 1
18 1 11 GLN HE21 1 12 CYS H . . 4.150 3.601 3.494 3.659 . 0 0 "[ . 1 . 2]" 1
19 1 12 CYS H 1 13 GLN HA . . 4.360 4.235 4.206 4.277 . 0 0 "[ . 1 . 2]" 1
20 1 37 GLY H 1 39 GLN H . . 4.580 4.248 4.225 4.290 . 0 0 "[ . 1 . 2]" 1
21 1 12 CYS H 1 13 GLN HG3 . . 4.420 3.987 3.921 4.055 . 0 0 "[ . 1 . 2]" 1
22 1 11 GLN H 1 13 GLN H . . 3.620 3.166 3.126 3.227 . 0 0 "[ . 1 . 2]" 1
23 1 13 GLN H 1 14 ALA H . . 3.220 2.677 2.603 2.797 . 0 0 "[ . 1 . 2]" 1
24 1 11 GLN HA 1 13 GLN H . . 4.540 4.416 4.260 4.493 . 0 0 "[ . 1 . 2]" 1
25 1 10 GLN HA 1 13 GLN H . . 4.340 3.797 3.680 3.876 . 0 0 "[ . 1 . 2]" 1
26 1 36 SER H 1 39 GLN HB2 . . 4.780 4.776 4.728 4.834 0.054 19 0 "[ . 1 . 2]" 1
27 1 36 SER H 1 37 GLY HA2 . . 4.870 4.753 4.721 4.785 . 0 0 "[ . 1 . 2]" 1
28 1 36 SER H 1 39 GLN H . . 4.800 4.561 4.483 4.717 . 0 0 "[ . 1 . 2]" 1
29 1 9 CYS HA 1 14 ALA H . . 5.220 5.001 4.871 5.123 . 0 0 "[ . 1 . 2]" 1
30 1 9 CYS HB3 1 14 ALA H . . 3.300 2.644 2.589 2.683 . 0 0 "[ . 1 . 2]" 1
31 1 9 CYS HB2 1 14 ALA H . . 4.010 3.808 3.662 3.903 . 0 0 "[ . 1 . 2]" 1
32 1 36 SER H 1 37 GLY H . . 3.020 2.689 2.659 2.738 . 0 0 "[ . 1 . 2]" 1
33 1 8 ARG HA 1 15 GLU H . . 5.200 5.160 4.936 5.244 0.044 19 0 "[ . 1 . 2]" 1
34 1 14 ALA HA 1 15 GLU H . . 2.560 2.566 2.469 2.589 0.029 20 0 "[ . 1 . 2]" 1
35 1 6 PHE QD 1 16 ALA H . . 4.700 3.850 3.142 4.558 . 0 0 "[ . 1 . 2]" 1
36 1 34 GLU H 1 36 SER H . . 4.270 4.140 4.117 4.165 . 0 0 "[ . 1 . 2]" 1
37 1 32 CYS H 1 34 GLU H . . 4.280 4.175 4.100 4.224 . 0 0 "[ . 1 . 2]" 1
38 1 30 SER H 1 32 CYS H . . 4.340 4.055 3.957 4.108 . 0 0 "[ . 1 . 2]" 1
39 1 29 CYS H 1 32 CYS H . . 4.380 3.730 3.684 3.782 . 0 0 "[ . 1 . 2]" 1
40 1 31 GLY H 1 32 CYS HB2 . . 4.840 4.673 4.630 4.716 . 0 0 "[ . 1 . 2]" 1
41 1 48 PRO HB2 1 49 LEU H . . 4.130 3.562 2.638 3.827 . 0 0 "[ . 1 . 2]" 1
42 1 30 SER H 1 32 CYS HB2 . . 5.120 4.891 4.799 4.947 . 0 0 "[ . 1 . 2]" 1
43 1 19 PRO QD 1 30 SER H . . 4.410 3.901 3.814 4.129 . 0 0 "[ . 1 . 2]" 1
44 1 29 CYS H 1 30 SER H . . 4.620 4.550 4.495 4.568 . 0 0 "[ . 1 . 2]" 1
45 1 40 CYS H 1 42 ILE H . . 5.500 5.509 5.363 5.547 0.047 10 0 "[ . 1 . 2]" 1
46 1 39 GLN H 1 40 CYS H . . 4.620 4.463 4.423 4.501 . 0 0 "[ . 1 . 2]" 1
47 1 40 CYS H 1 41 PRO HB3 . . 5.030 4.970 4.854 5.030 . 1 0 "[ . 1 . 2]" 1
48 1 28 LEU MD1 1 40 CYS H . . 5.500 5.609 5.543 5.665 0.165 18 0 "[ . 1 . 2]" 1
49 1 1 GLU H1 1 2 GLU H . . 4.540 3.746 1.869 4.473 . 0 0 "[ . 1 . 2]" 1
50 1 1 GLU H1 1 1 GLU QG . . 4.780 3.050 1.953 4.412 . 0 0 "[ . 1 . 2]" 1
51 1 1 GLU HA 1 2 GLU H . . 3.560 2.605 2.142 3.529 . 0 0 "[ . 1 . 2]" 1
52 1 1 GLU QG 1 2 GLU H . . 4.870 3.900 1.922 4.764 . 0 0 "[ . 1 . 2]" 1
53 1 2 GLU H 1 2 GLU QG . . 5.130 3.571 1.958 4.263 . 0 0 "[ . 1 . 2]" 1
54 1 2 GLU HA 1 3 GLU H . . 2.640 2.371 2.142 2.612 . 0 0 "[ . 1 . 2]" 1
55 1 2 GLU QG 1 3 GLU H . . 3.590 2.848 1.937 3.563 . 0 0 "[ . 1 . 2]" 1
56 1 3 GLU H 1 3 GLU QB . . 2.950 2.542 2.067 2.982 0.032 17 0 "[ . 1 . 2]" 1
57 1 2 GLU H 1 3 GLU H . . 4.720 4.445 4.133 4.561 . 0 0 "[ . 1 . 2]" 1
58 1 5 GLN HA 1 6 PHE H . . 3.190 2.357 2.140 2.483 . 0 0 "[ . 1 . 2]" 1
59 1 6 PHE HA 1 7 LEU H . . 3.080 2.313 2.143 2.490 . 0 0 "[ . 1 . 2]" 1
60 1 6 PHE H 1 6 PHE QD . . 4.460 3.263 1.920 4.217 . 0 0 "[ . 1 . 2]" 1
61 1 6 PHE H 1 7 LEU H . . 4.500 4.361 4.243 4.469 . 0 0 "[ . 1 . 2]" 1
62 1 6 PHE H 1 7 LEU HA . . 4.990 4.733 4.624 4.875 . 0 0 "[ . 1 . 2]" 1
63 1 7 LEU H 1 16 ALA MB . . 4.140 3.919 3.085 4.291 0.151 18 0 "[ . 1 . 2]" 1
64 1 7 LEU H 1 8 ARG H . . 4.560 4.434 4.339 4.562 0.002 10 0 "[ . 1 . 2]" 1
65 1 8 ARG HA 1 16 ALA H . . 3.220 3.100 2.727 3.203 . 0 0 "[ . 1 . 2]" 1
66 1 8 ARG HD2 1 13 GLN H . . 4.620 3.771 3.653 3.895 . 0 0 "[ . 1 . 2]" 1
67 1 33 LEU H 1 33 LEU HB2 . . 2.650 2.094 2.055 2.128 . 0 0 "[ . 1 . 2]" 1
68 1 8 ARG QG 1 15 GLU H . . 4.590 4.298 4.203 4.352 . 0 0 "[ . 1 . 2]" 1
69 1 8 ARG QG 1 16 ALA H . . 4.610 4.578 4.171 4.652 0.042 10 0 "[ . 1 . 2]" 1
70 1 9 CYS HA 1 10 GLN H . . 2.520 2.141 2.139 2.144 . 0 0 "[ . 1 . 2]" 1
71 1 9 CYS HA 1 11 GLN H . . 3.800 3.433 3.404 3.465 . 0 0 "[ . 1 . 2]" 1
72 1 9 CYS HA 1 13 GLN H . . 4.730 4.645 4.563 4.750 0.020 19 0 "[ . 1 . 2]" 1
73 1 9 CYS HA 1 29 CYS H . . 4.230 4.197 4.144 4.264 0.034 8 0 "[ . 1 . 2]" 1
74 1 9 CYS HB3 1 10 GLN H . . 4.350 4.147 4.110 4.187 . 0 0 "[ . 1 . 2]" 1
75 1 9 CYS HB3 1 11 GLN H . . 4.060 3.288 3.212 3.368 . 0 0 "[ . 1 . 2]" 1
76 1 9 CYS HB3 1 12 CYS H . . 3.430 2.330 2.250 2.387 . 0 0 "[ . 1 . 2]" 1
77 1 9 CYS HB3 1 13 GLN H . . 3.160 2.679 2.539 2.868 . 0 0 "[ . 1 . 2]" 1
78 1 9 CYS HB3 1 29 CYS H . . 4.830 4.636 4.565 4.697 . 0 0 "[ . 1 . 2]" 1
79 1 29 CYS H 1 32 CYS HB2 . . 3.440 2.190 2.115 2.259 . 0 0 "[ . 1 . 2]" 1
80 1 10 GLN H 1 27 THR H . . 4.690 4.491 4.180 4.720 0.030 18 0 "[ . 1 . 2]" 1
81 1 10 GLN H 1 13 GLN H . . 4.710 4.633 4.604 4.653 . 0 0 "[ . 1 . 2]" 1
82 1 10 GLN QB 1 11 GLN H . . 3.590 3.404 3.327 3.448 . 0 0 "[ . 1 . 2]" 1
83 1 9 CYS H 1 10 GLN H . . 4.550 4.497 4.475 4.520 . 0 0 "[ . 1 . 2]" 1
84 1 10 GLN H 1 29 CYS H . . 5.500 5.391 5.335 5.429 . 0 0 "[ . 1 . 2]" 1
85 1 11 GLN H 1 29 CYS H . . 5.500 5.179 5.148 5.228 . 0 0 "[ . 1 . 2]" 1
86 1 10 GLN H 1 11 GLN HA . . 5.340 5.122 5.091 5.135 . 0 0 "[ . 1 . 2]" 1
87 1 10 GLN H 1 11 GLN HG2 . . 5.500 5.435 5.307 5.508 0.008 12 0 "[ . 1 . 2]" 1
88 1 11 GLN H 1 11 GLN HG2 . . 3.760 3.650 3.532 3.729 . 0 0 "[ . 1 . 2]" 1
89 1 11 GLN HG2 1 12 CYS H . . 4.060 3.944 3.914 3.974 . 0 0 "[ . 1 . 2]" 1
90 1 15 GLU H 1 15 GLU HG2 . . 4.240 3.847 2.708 4.122 . 0 0 "[ . 1 . 2]" 1
91 1 11 GLN H 1 12 CYS HB3 . . 5.500 5.399 5.366 5.472 . 0 0 "[ . 1 . 2]" 1
92 1 12 CYS H 1 12 CYS HB3 . . 3.670 3.590 3.571 3.619 . 0 0 "[ . 1 . 2]" 1
93 1 12 CYS HB3 1 13 GLN H . . 4.220 3.769 3.692 3.919 . 0 0 "[ . 1 . 2]" 1
94 1 12 CYS HB3 1 14 ALA H . . 4.260 3.313 3.063 3.407 . 0 0 "[ . 1 . 2]" 1
95 1 12 CYS H 1 12 CYS HB2 . . 2.690 2.370 2.343 2.403 . 0 0 "[ . 1 . 2]" 1
96 1 12 CYS HB2 1 29 CYS H . . 4.860 4.801 4.723 4.842 . 0 0 "[ . 1 . 2]" 1
97 1 12 CYS H 1 13 GLN H . . 2.760 1.987 1.965 2.024 . 0 0 "[ . 1 . 2]" 1
98 1 13 GLN H 1 13 GLN HG2 . . 3.510 3.253 3.137 3.342 . 0 0 "[ . 1 . 2]" 1
99 1 13 GLN HE21 1 13 GLN HG2 . . 3.290 3.254 3.181 3.292 0.002 2 0 "[ . 1 . 2]" 1
100 1 13 GLN QB 1 14 ALA H . . 4.200 3.840 3.774 3.859 . 0 0 "[ . 1 . 2]" 1
101 1 13 GLN H 1 14 ALA MB . . 4.660 4.466 4.433 4.542 . 0 0 "[ . 1 . 2]" 1
102 1 14 ALA H 1 14 ALA MB . . 2.710 2.643 2.554 2.680 . 0 0 "[ . 1 . 2]" 1
103 1 14 ALA MB 1 15 GLU H . . 2.800 2.141 2.093 2.266 . 0 0 "[ . 1 . 2]" 1
104 1 12 CYS H 1 14 ALA H . . 3.990 3.899 3.762 3.949 . 0 0 "[ . 1 . 2]" 1
105 1 15 GLU H 1 15 GLU HG3 . . 4.240 2.989 2.397 3.985 . 0 0 "[ . 1 . 2]" 1
106 1 15 GLU QB 1 16 ALA H . . 3.390 3.160 3.000 3.290 . 0 0 "[ . 1 . 2]" 1
107 1 19 PRO HA 1 30 SER H . . 4.030 2.951 2.817 3.374 . 0 0 "[ . 1 . 2]" 1
108 1 17 LYS H 1 17 LYS HG2 . . 4.350 3.967 3.628 4.202 . 0 0 "[ . 1 . 2]" 1
109 1 17 LYS H 1 17 LYS HG3 . . 4.350 2.820 2.230 3.547 . 0 0 "[ . 1 . 2]" 1
110 1 17 LYS QB 1 30 SER H . . 4.650 4.211 4.041 4.376 . 0 0 "[ . 1 . 2]" 1
111 1 31 GLY H 1 33 LEU HB2 . . 5.500 5.184 5.130 5.352 . 0 0 "[ . 1 . 2]" 1
112 1 19 PRO HG2 1 55 ALA H . . 4.500 2.428 1.932 3.253 . 0 0 "[ . 1 . 2]" 1
113 1 17 LYS H 1 29 CYS HB2 . . 4.670 3.570 3.381 3.656 . 0 0 "[ . 1 . 2]" 1
114 1 18 CYS H 1 29 CYS HB2 . . 4.720 4.357 3.991 4.530 . 0 0 "[ . 1 . 2]" 1
115 1 20 LYS H 1 21 LEU H . . 5.080 4.452 4.416 4.505 . 0 0 "[ . 1 . 2]" 1
116 1 21 LEU H 1 22 LEU H . . 5.350 4.153 4.007 4.603 . 0 0 "[ . 1 . 2]" 1
117 1 20 LYS HA 1 21 LEU H . . 3.150 2.330 2.313 2.339 . 0 0 "[ . 1 . 2]" 1
118 1 21 LEU H 1 21 LEU QB . . 3.530 2.336 2.154 2.602 . 0 0 "[ . 1 . 2]" 1
119 1 22 LEU H 1 24 CYS H . . 4.990 4.772 4.427 4.819 . 0 0 "[ . 1 . 2]" 1
120 1 22 LEU HA 1 24 CYS H . . 4.470 3.954 3.929 3.988 . 0 0 "[ . 1 . 2]" 1
121 1 22 LEU QB 1 24 CYS H . . 3.340 2.202 2.086 2.240 . 0 0 "[ . 1 . 2]" 1
122 1 22 LEU QB 1 25 LEU H . . 4.060 3.498 2.772 3.815 . 0 0 "[ . 1 . 2]" 1
123 1 23 PRO QB 1 24 CYS H . . 4.110 3.607 3.573 3.637 . 0 0 "[ . 1 . 2]" 1
124 1 24 CYS H 1 24 CYS HB2 . . 3.710 2.414 2.228 2.763 . 0 0 "[ . 1 . 2]" 1
125 1 24 CYS H 1 24 CYS HB3 . . 3.710 3.573 3.002 3.728 0.018 8 0 "[ . 1 . 2]" 1
126 1 25 LEU H 1 26 HIS H . . 3.720 2.419 1.898 2.630 . 0 0 "[ . 1 . 2]" 1
127 1 25 LEU H 1 25 LEU HA . . 2.770 2.402 2.274 2.795 0.025 14 0 "[ . 1 . 2]" 1
128 1 25 LEU H 1 25 LEU HG . . 4.110 3.104 2.708 3.326 . 0 0 "[ . 1 . 2]" 1
129 1 24 CYS H 1 26 HIS H . . 4.230 3.339 2.995 3.831 . 0 0 "[ . 1 . 2]" 1
130 1 26 HIS HA 1 27 THR H . . 2.950 2.417 2.408 2.433 . 0 0 "[ . 1 . 2]" 1
131 1 26 HIS HB3 1 27 THR H . . 3.380 2.480 2.407 2.678 . 0 0 "[ . 1 . 2]" 1
132 1 10 GLN H 1 27 THR HA . . 5.500 5.303 5.078 5.503 0.003 8 0 "[ . 1 . 2]" 1
133 1 27 THR HA 1 28 LEU H . . 3.270 2.159 2.142 2.189 . 0 0 "[ . 1 . 2]" 1
134 1 27 THR H 1 28 LEU MD1 . . 4.140 3.399 3.161 3.562 . 0 0 "[ . 1 . 2]" 1
135 1 27 THR H 1 42 ILE QG . . 4.350 2.772 2.463 3.213 . 0 0 "[ . 1 . 2]" 1
136 1 28 LEU H 1 28 LEU MD1 . . 3.610 3.127 2.885 3.337 . 0 0 "[ . 1 . 2]" 1
137 1 10 GLN H 1 28 LEU HA . . 3.420 3.473 3.391 3.571 0.151 18 0 "[ . 1 . 2]" 1
138 1 11 GLN H 1 28 LEU HA . . 4.280 3.967 3.883 4.048 . 0 0 "[ . 1 . 2]" 1
139 1 28 LEU HA 1 29 CYS H . . 2.870 2.495 2.488 2.505 . 0 0 "[ . 1 . 2]" 1
140 1 28 LEU HB3 1 29 CYS H . . 3.600 2.418 2.369 2.457 . 0 0 "[ . 1 . 2]" 1
141 1 28 LEU HG 1 29 CYS H . . 4.010 2.898 2.832 3.018 . 0 0 "[ . 1 . 2]" 1
142 1 28 LEU MD2 1 29 CYS H . . 4.060 3.759 3.703 3.876 . 0 0 "[ . 1 . 2]" 1
143 1 28 LEU MD2 1 32 CYS H . . 4.960 4.748 4.712 4.804 . 0 0 "[ . 1 . 2]" 1
144 1 12 CYS H 1 29 CYS H . . 5.500 5.385 5.309 5.427 . 0 0 "[ . 1 . 2]" 1
145 1 29 CYS H 1 33 LEU H . . 4.700 4.659 4.569 4.741 0.041 8 0 "[ . 1 . 2]" 1
146 1 16 ALA H 1 29 CYS HB2 . . 5.500 5.414 5.283 5.533 0.033 18 0 "[ . 1 . 2]" 1
147 1 29 CYS H 1 29 CYS HB2 . . 3.960 3.677 3.663 3.688 . 0 0 "[ . 1 . 2]" 1
148 1 29 CYS HB2 1 30 SER H . . 2.980 2.443 2.145 2.560 . 0 0 "[ . 1 . 2]" 1
149 1 29 CYS HB2 1 31 GLY H . . 3.690 3.333 3.261 3.434 . 0 0 "[ . 1 . 2]" 1
150 1 29 CYS HB2 1 32 CYS H . . 4.360 3.868 3.817 3.916 . 0 0 "[ . 1 . 2]" 1
151 1 12 CYS H 1 29 CYS HB3 . . 5.500 5.487 5.397 5.528 0.028 17 0 "[ . 1 . 2]" 1
152 1 17 LYS H 1 17 LYS QE . . 4.620 2.962 2.125 3.524 . 0 0 "[ . 1 . 2]" 1
153 1 29 CYS H 1 29 CYS HB3 . . 3.410 2.842 2.773 2.911 . 0 0 "[ . 1 . 2]" 1
154 1 29 CYS HB3 1 30 SER H . . 3.920 3.790 3.606 3.853 . 0 0 "[ . 1 . 2]" 1
155 1 17 LYS QE 1 31 GLY H . . 4.710 4.303 3.657 4.592 . 0 0 "[ . 1 . 2]" 1
156 1 29 CYS HB3 1 32 CYS H . . 4.710 4.582 4.546 4.656 . 0 0 "[ . 1 . 2]" 1
157 1 30 SER H 1 31 GLY H . . 3.190 2.952 2.807 3.017 . 0 0 "[ . 1 . 2]" 1
158 1 30 SER H 1 30 SER QB . . 2.940 2.180 2.055 2.473 . 0 0 "[ . 1 . 2]" 1
159 1 31 GLY H 1 31 GLY HA3 . . 2.590 2.297 2.295 2.299 . 0 0 "[ . 1 . 2]" 1
160 1 30 SER QB 1 31 GLY H . . 3.030 2.950 2.744 3.168 0.138 15 0 "[ . 1 . 2]" 1
161 1 31 GLY HA2 1 35 ALA H . . 4.540 3.632 3.502 3.753 . 0 0 "[ . 1 . 2]" 1
162 1 31 GLY H 1 32 CYS H . . 3.020 2.788 2.759 2.824 . 0 0 "[ . 1 . 2]" 1
163 1 31 GLY HA3 1 32 CYS H . . 3.110 2.953 2.919 2.985 . 0 0 "[ . 1 . 2]" 1
164 1 32 CYS HB3 1 33 LEU H . . 4.040 3.333 3.193 3.403 . 0 0 "[ . 1 . 2]" 1
165 1 32 CYS H 1 32 CYS HB2 . . 3.310 2.123 2.106 2.139 . 0 0 "[ . 1 . 2]" 1
166 1 17 LYS H 1 30 SER H . . 4.480 3.968 3.669 4.101 . 0 0 "[ . 1 . 2]" 1
167 1 32 CYS H 1 33 LEU H . . 3.150 2.491 2.472 2.525 . 0 0 "[ . 1 . 2]" 1
168 1 33 LEU H 1 34 GLU H . . 2.970 2.631 2.574 2.678 . 0 0 "[ . 1 . 2]" 1
169 1 33 LEU H 1 35 ALA H . . 4.480 4.173 4.054 4.314 . 0 0 "[ . 1 . 2]" 1
170 1 33 LEU H 1 36 SER H . . 4.780 4.512 4.481 4.565 . 0 0 "[ . 1 . 2]" 1
171 1 32 CYS H 1 33 LEU HA . . 5.280 5.123 5.104 5.156 . 0 0 "[ . 1 . 2]" 1
172 1 28 LEU HB3 1 32 CYS H . . 4.710 4.564 4.397 4.749 0.039 12 0 "[ . 1 . 2]" 1
173 1 33 LEU HB3 1 35 ALA H . . 5.500 5.444 5.256 5.519 0.019 14 0 "[ . 1 . 2]" 1
174 1 36 SER H 1 38 MET H . . 4.450 4.018 3.923 4.358 . 0 0 "[ . 1 . 2]" 1
175 1 36 SER QB 1 37 GLY H . . 4.120 3.679 3.586 3.904 . 0 0 "[ . 1 . 2]" 1
176 1 34 GLU H 1 34 GLU HB2 . . 2.620 2.296 2.250 2.356 . 0 0 "[ . 1 . 2]" 1
177 1 34 GLU HB2 1 35 ALA H . . 3.520 3.452 3.343 3.522 0.002 1 0 "[ . 1 . 2]" 1
178 1 32 CYS H 1 35 ALA H . . 4.800 4.675 4.621 4.710 . 0 0 "[ . 1 . 2]" 1
179 1 34 GLU H 1 35 ALA H . . 2.990 2.537 2.493 2.574 . 0 0 "[ . 1 . 2]" 1
180 1 36 SER H 1 36 SER QB . . 2.910 2.487 2.133 2.829 . 0 0 "[ . 1 . 2]" 1
181 1 36 SER QB 1 39 GLN H . . 3.520 2.218 1.992 3.166 . 0 0 "[ . 1 . 2]" 1
182 1 34 GLU HA 1 37 GLY H . . 3.990 3.763 3.710 3.845 . 0 0 "[ . 1 . 2]" 1
183 1 34 GLU HA 1 38 MET H . . 4.610 4.451 4.344 4.594 . 0 0 "[ . 1 . 2]" 1
184 1 37 GLY H 1 37 GLY HA2 . . 2.540 2.319 2.315 2.332 . 0 0 "[ . 1 . 2]" 1
185 1 37 GLY H 1 38 MET H . . 3.340 3.076 3.024 3.283 . 0 0 "[ . 1 . 2]" 1
186 1 38 MET H 1 39 GLN H . . 3.270 2.638 2.566 2.878 . 0 0 "[ . 1 . 2]" 1
187 1 37 GLY HA2 1 38 MET H . . 3.270 2.720 2.532 2.773 . 0 0 "[ . 1 . 2]" 1
188 1 39 GLN H 1 39 GLN HB2 . . 3.460 2.112 2.061 2.153 . 0 0 "[ . 1 . 2]" 1
189 1 40 CYS H 1 41 PRO QG . . 4.790 4.783 4.685 4.842 0.052 12 0 "[ . 1 . 2]" 1
190 1 38 MET QB 1 39 GLN H . . 3.930 3.872 3.845 4.051 0.121 17 0 "[ . 1 . 2]" 1
191 1 39 GLN H 1 40 CYS HA . . 5.500 5.417 5.356 5.458 . 0 0 "[ . 1 . 2]" 1
192 1 40 CYS H 1 40 CYS QB . . 3.150 2.651 2.566 2.780 . 0 0 "[ . 1 . 2]" 1
193 1 41 PRO QD 1 42 ILE H . . 4.430 2.633 2.613 2.658 . 0 0 "[ . 1 . 2]" 1
194 1 41 PRO QG 1 42 ILE H . . 4.700 2.087 2.003 2.185 . 0 0 "[ . 1 . 2]" 1
195 1 42 ILE H 1 44 GLN H . . 4.800 4.314 4.247 4.512 . 0 0 "[ . 1 . 2]" 1
196 1 42 ILE H 1 42 ILE HB . . 3.600 2.701 2.665 2.722 . 0 0 "[ . 1 . 2]" 1
197 1 42 ILE HB 1 43 CYS H . . 3.570 3.172 2.941 3.247 . 0 0 "[ . 1 . 2]" 1
198 1 10 GLN H 1 42 ILE MD . . 4.180 3.460 3.198 3.931 . 0 0 "[ . 1 . 2]" 1
199 1 42 ILE MD 1 44 GLN H . . 5.500 4.936 4.853 5.093 . 0 0 "[ . 1 . 2]" 1
200 1 42 ILE H 1 42 ILE QG . . 4.050 1.900 1.855 1.934 . 0 0 "[ . 1 . 2]" 1
201 1 43 CYS H 1 44 GLN H . . 3.520 2.640 2.543 2.777 . 0 0 "[ . 1 . 2]" 1
202 1 43 CYS H 1 45 ALA H . . 4.630 4.465 4.044 4.673 0.043 12 0 "[ . 1 . 2]" 1
203 1 44 GLN QB 1 45 ALA H . . 4.750 2.835 2.604 3.470 . 0 0 "[ . 1 . 2]" 1
204 1 45 ALA H 1 45 ALA MB . . 3.350 2.434 2.051 2.639 . 0 0 "[ . 1 . 2]" 1
205 1 48 PRO HB3 1 49 LEU H . . 4.130 4.032 3.466 4.208 0.078 2 0 "[ . 1 . 2]" 1
206 1 49 LEU HA 1 50 GLY H . . 3.120 2.523 2.212 2.764 . 0 0 "[ . 1 . 2]" 1
207 1 49 LEU H 1 49 LEU HG . . 3.070 2.651 1.887 3.145 0.075 1 0 "[ . 1 . 2]" 1
208 1 49 LEU HG 1 50 GLY H . . 4.050 4.062 3.191 4.256 0.206 15 0 "[ . 1 . 2]" 1
209 1 16 ALA MB 1 17 LYS H . . 3.710 3.363 3.306 3.414 . 0 0 "[ . 1 . 2]" 1
210 1 50 GLY H 1 51 ALA H . . 4.160 3.155 1.819 4.394 0.234 16 0 "[ . 1 . 2]" 1
211 1 51 ALA H 1 51 ALA MB . . 3.460 2.496 2.184 2.898 . 0 0 "[ . 1 . 2]" 1
212 1 51 ALA MB 1 52 ASP H . . 4.490 3.528 3.149 3.720 . 0 0 "[ . 1 . 2]" 1
213 1 52 ASP H 1 53 THR H . . 4.490 4.122 3.570 4.429 . 0 0 "[ . 1 . 2]" 1
214 1 52 ASP QB 1 53 THR H . . 4.110 3.669 3.455 4.011 . 0 0 "[ . 1 . 2]" 1
215 1 52 ASP HA 1 53 THR H . . 3.020 2.181 2.139 2.237 . 0 0 "[ . 1 . 2]" 1
216 1 53 THR H 1 53 THR HB . . 3.540 3.462 3.099 3.588 0.048 10 0 "[ . 1 . 2]" 1
217 1 20 LYS QG 1 33 LEU H . . 5.220 4.827 4.587 5.184 . 0 0 "[ . 1 . 2]" 1
218 1 53 THR H 1 53 THR MG . . 4.180 3.428 2.749 3.998 . 0 0 "[ . 1 . 2]" 1
219 1 20 LYS QG 1 21 LEU H . . 4.700 4.351 4.137 4.489 . 0 0 "[ . 1 . 2]" 1
220 1 54 PRO QB 1 55 ALA H . . 4.610 2.371 2.018 2.913 . 0 0 "[ . 1 . 2]" 1
221 1 55 ALA H 1 56 LEU H . . 4.740 4.526 3.948 4.638 . 0 0 "[ . 1 . 2]" 1
222 1 54 PRO HA 1 55 ALA H . . 2.930 2.486 2.248 2.654 . 0 0 "[ . 1 . 2]" 1
223 1 55 ALA HA 1 56 LEU H . . 3.130 2.280 2.162 2.309 . 0 0 "[ . 1 . 2]" 1
224 1 55 ALA H 1 55 ALA MB . . 3.550 2.262 2.175 2.356 . 0 0 "[ . 1 . 2]" 1
225 1 55 ALA MB 1 56 LEU H . . 4.490 2.756 2.582 3.568 . 0 0 "[ . 1 . 2]" 1
226 1 56 LEU H 1 56 LEU QB . . 3.570 2.421 2.127 3.254 . 0 0 "[ . 1 . 2]" 1
227 1 35 ALA H 1 36 SER HA . . 5.500 5.335 5.284 5.369 . 0 0 "[ . 1 . 2]" 1
228 1 51 ALA HA 1 53 THR H . . 5.500 5.259 4.777 5.538 0.038 19 0 "[ . 1 . 2]" 1
229 1 42 ILE MD 1 43 CYS H . . 4.480 4.464 4.396 4.587 0.107 19 0 "[ . 1 . 2]" 1
230 1 43 CYS H 1 44 GLN QG . . 5.330 4.323 3.842 5.312 . 0 0 "[ . 1 . 2]" 1
231 1 4 PHE HA 1 5 GLN H . . 2.910 2.279 2.140 2.502 . 0 0 "[ . 1 . 2]" 1
232 1 9 CYS HA 1 42 ILE MD . . 5.500 5.022 4.751 5.459 . 0 0 "[ . 1 . 2]" 1
233 1 27 THR HB 1 42 ILE MD . . 5.500 5.021 4.604 5.708 0.208 19 0 "[ . 1 . 2]" 1
234 1 28 LEU HG 1 32 CYS HA . . 5.250 5.264 5.139 5.304 0.054 8 0 "[ . 1 . 2]" 1
235 1 28 LEU MD2 1 41 PRO HA . . 5.500 5.352 5.149 5.525 0.025 16 0 "[ . 1 . 2]" 1
236 1 28 LEU MD1 1 41 PRO HA . . 5.500 5.212 5.089 5.455 . 0 0 "[ . 1 . 2]" 1
237 1 41 PRO HA 1 42 ILE QG . . 5.500 5.139 5.010 5.253 . 0 0 "[ . 1 . 2]" 1
238 1 19 PRO HA 1 29 CYS HA . . 3.150 2.045 1.964 2.146 . 0 0 "[ . 1 . 2]" 1
239 1 53 THR HB 1 54 PRO HA . . 4.980 4.727 4.645 4.935 . 0 0 "[ . 1 . 2]" 1
240 1 7 LEU HG 1 54 PRO HA . . 4.810 4.520 3.961 4.844 0.034 1 0 "[ . 1 . 2]" 1
241 1 42 ILE HA 1 43 CYS HA . . 5.500 4.813 4.719 4.905 . 0 0 "[ . 1 . 2]" 1
242 1 19 PRO HA 1 29 CYS HB2 . . 4.620 4.249 4.166 4.343 . 0 0 "[ . 1 . 2]" 1
243 1 19 PRO HA 1 20 LYS QB . . 4.520 4.417 4.338 4.500 . 0 0 "[ . 1 . 2]" 1
244 1 10 GLN H 1 42 ILE MG . . 5.500 5.218 5.079 5.398 . 0 0 "[ . 1 . 2]" 1
245 1 11 GLN H 1 42 ILE MG . . 5.500 5.575 5.544 5.609 0.109 14 0 "[ . 1 . 2]" 1
246 1 18 CYS HA 1 30 SER QB . . 4.260 3.788 3.694 3.941 . 0 0 "[ . 1 . 2]" 1
247 1 18 CYS HB2 1 30 SER QB . . 4.690 2.179 1.922 2.925 . 0 0 "[ . 1 . 2]" 1
248 1 7 LEU QB 1 16 ALA MB . . 3.980 3.028 2.541 3.987 0.007 6 0 "[ . 1 . 2]" 1
249 1 21 LEU HA 1 27 THR HA . . 3.480 3.146 2.642 3.312 . 0 0 "[ . 1 . 2]" 1
250 1 16 ALA MB 1 28 LEU HA . . 5.030 4.782 4.670 4.945 . 0 0 "[ . 1 . 2]" 1
251 1 21 LEU QD 1 27 THR HA . . 4.370 3.099 2.518 3.981 . 0 0 "[ . 1 . 2]" 1
252 1 30 SER HA 1 33 LEU HB2 . . 3.440 2.700 2.630 2.877 . 0 0 "[ . 1 . 2]" 1
253 1 34 GLU HB3 1 35 ALA MB . . 3.780 3.699 3.645 3.781 0.001 8 0 "[ . 1 . 2]" 1
254 1 11 GLN HA 1 12 CYS HA . . 4.590 4.560 4.551 4.573 . 0 0 "[ . 1 . 2]" 1
255 1 34 GLU HA 1 37 GLY HA2 . . 3.730 3.420 3.363 3.527 . 0 0 "[ . 1 . 2]" 1
256 1 34 GLU HA 1 34 GLU HB3 . . 3.000 2.979 2.964 2.991 . 0 0 "[ . 1 . 2]" 1
257 1 8 ARG QB 1 9 CYS HA . . 5.200 5.011 4.936 5.052 . 0 0 "[ . 1 . 2]" 1
258 1 10 GLN QB 1 26 HIS HA . . 5.500 5.042 4.666 5.261 . 0 0 "[ . 1 . 2]" 1
259 1 22 LEU QB 1 26 HIS HA . . 5.500 4.288 4.013 4.556 . 0 0 "[ . 1 . 2]" 1
260 1 21 LEU QD 1 26 HIS HA . . 5.500 4.637 3.853 5.442 . 0 0 "[ . 1 . 2]" 1
261 1 8 ARG HD3 1 13 GLN HA . . 3.880 2.027 1.943 2.128 . 0 0 "[ . 1 . 2]" 1
262 1 14 ALA MB 1 16 ALA MB . . 5.100 4.995 4.892 5.081 . 0 0 "[ . 1 . 2]" 1
263 1 9 CYS HB3 1 14 ALA MB . . 4.080 4.055 3.970 4.089 0.009 7 0 "[ . 1 . 2]" 1
264 1 11 GLN HA 1 11 GLN HG3 . . 3.690 3.520 3.514 3.531 . 0 0 "[ . 1 . 2]" 1
265 1 11 GLN HA 1 42 ILE MD . . 3.590 2.586 2.328 2.721 . 0 0 "[ . 1 . 2]" 1
266 1 6 PHE QD 1 15 GLU HA . . 5.100 4.368 3.245 5.111 0.011 10 0 "[ . 1 . 2]" 1
267 1 8 ARG HA 1 15 GLU HA . . 3.190 3.187 2.998 3.244 0.054 9 0 "[ . 1 . 2]" 1
268 1 8 ARG QB 1 15 GLU HA . . 4.640 4.288 4.053 4.359 . 0 0 "[ . 1 . 2]" 1
269 1 14 ALA MB 1 15 GLU HA . . 5.040 4.256 4.236 4.319 . 0 0 "[ . 1 . 2]" 1
270 1 8 ARG QG 1 15 GLU HA . . 3.690 3.664 3.496 3.705 0.015 20 0 "[ . 1 . 2]" 1
271 1 28 LEU HB3 1 29 CYS HA . . 4.410 4.316 4.291 4.355 . 0 0 "[ . 1 . 2]" 1
272 1 16 ALA MB 1 29 CYS HA . . 3.300 2.222 1.963 2.661 . 0 0 "[ . 1 . 2]" 1
273 1 25 LEU HA 1 25 LEU HG . . 3.610 3.456 2.624 3.636 0.026 15 0 "[ . 1 . 2]" 1
274 1 3 GLU HA 1 4 PHE QD . . 5.140 4.584 3.257 5.144 0.004 3 0 "[ . 1 . 2]" 1
275 1 47 TRP HA 1 48 PRO QD . . 3.330 2.106 1.854 2.162 . 0 0 "[ . 1 . 2]" 1
276 1 8 ARG HA 1 9 CYS HB3 . . 5.030 4.802 4.783 4.850 . 0 0 "[ . 1 . 2]" 1
277 1 18 CYS HA 1 30 SER HA . . 5.500 5.576 5.524 5.685 0.185 9 0 "[ . 1 . 2]" 1
278 1 21 LEU HA 1 21 LEU QD . . 3.040 2.136 1.915 2.499 . 0 0 "[ . 1 . 2]" 1
279 1 14 ALA HA 1 15 GLU HA . . 4.380 4.306 4.297 4.310 . 0 0 "[ . 1 . 2]" 1
280 1 11 GLN HG3 1 28 LEU HA . . 5.120 4.626 4.527 4.699 . 0 0 "[ . 1 . 2]" 1
281 1 44 GLN HA 1 45 ALA HA . . 4.720 4.565 4.517 4.761 0.041 13 0 "[ . 1 . 2]" 1
282 1 32 CYS HB3 1 41 PRO QD . . 4.980 4.781 4.546 4.992 0.012 19 0 "[ . 1 . 2]" 1
283 1 11 GLN HG3 1 28 LEU MD1 . . 3.920 3.935 3.902 3.977 0.057 14 0 "[ . 1 . 2]" 1
284 1 28 LEU MD1 1 41 PRO HB3 . . 4.980 4.521 4.365 4.821 . 0 0 "[ . 1 . 2]" 1
285 1 15 GLU HA 1 16 ALA HA . . 4.520 4.385 4.380 4.392 . 0 0 "[ . 1 . 2]" 1
286 1 26 HIS HB2 1 28 LEU MD1 . . 3.990 3.260 2.889 3.441 . 0 0 "[ . 1 . 2]" 1
287 1 9 CYS HB3 1 16 ALA HA . . 5.500 5.516 5.264 5.566 0.066 12 0 "[ . 1 . 2]" 1
288 1 26 HIS HA 1 28 LEU MD1 . . 5.460 4.767 4.576 4.913 . 0 0 "[ . 1 . 2]" 1
289 1 14 ALA MB 1 16 ALA HA . . 5.070 5.049 4.944 5.116 0.046 10 0 "[ . 1 . 2]" 1
290 1 37 GLY HA3 1 38 MET QB . . 4.780 4.642 4.544 4.925 0.145 19 0 "[ . 1 . 2]" 1
291 1 20 LYS QG 1 28 LEU HB2 . . 5.500 5.563 5.503 5.679 0.179 1 0 "[ . 1 . 2]" 1
292 1 22 LEU MD1 1 40 CYS QB . . 4.950 3.913 3.029 5.124 0.174 16 0 "[ . 1 . 2]" 1
293 1 19 PRO QB 1 28 LEU HB3 . . 5.380 5.272 5.215 5.340 . 0 0 "[ . 1 . 2]" 1
294 1 5 GLN QG 1 56 LEU QB . . 4.470 3.767 2.450 4.483 0.013 16 0 "[ . 1 . 2]" 1
295 1 28 LEU MD2 1 41 PRO HB3 . . 4.650 4.240 3.907 4.581 . 0 0 "[ . 1 . 2]" 1
296 1 7 LEU QB 1 19 PRO QD . . 4.930 4.295 3.527 5.125 0.195 18 0 "[ . 1 . 2]" 1
297 1 28 LEU HA 1 28 LEU MD2 . . 3.920 3.762 3.754 3.779 . 0 0 "[ . 1 . 2]" 1
298 1 8 ARG HD2 1 9 CYS HA . . 4.730 4.741 4.707 4.808 0.078 18 0 "[ . 1 . 2]" 1
299 1 8 ARG HD2 1 13 GLN QB . . 4.390 4.334 4.186 4.392 0.002 9 0 "[ . 1 . 2]" 1
300 1 8 ARG QB 1 8 ARG HD2 . . 3.100 2.505 2.488 2.545 . 0 0 "[ . 1 . 2]" 1
301 1 8 ARG HD3 1 13 GLN QB . . 4.030 3.258 3.143 3.323 . 0 0 "[ . 1 . 2]" 1
302 1 7 LEU HG 1 19 PRO HG2 . . 4.460 4.013 3.280 4.519 0.059 18 0 "[ . 1 . 2]" 1
303 1 16 ALA MB 1 19 PRO HG3 . . 3.520 2.433 2.211 2.663 . 0 0 "[ . 1 . 2]" 1
304 1 21 LEU HG 1 54 PRO QD . . 3.820 3.281 2.310 3.903 0.083 4 0 "[ . 1 . 2]" 1
305 1 11 GLN HG2 1 42 ILE MD . . 4.640 3.868 3.764 4.085 . 0 0 "[ . 1 . 2]" 1
306 1 5 GLN QG 1 6 PHE QD . . 4.830 4.208 2.690 4.909 0.079 9 0 "[ . 1 . 2]" 1
307 1 13 GLN HA 1 13 GLN HG2 . . 3.160 2.693 2.654 2.718 . 0 0 "[ . 1 . 2]" 1
308 1 8 ARG HD2 1 13 GLN HG2 . . 4.640 4.543 4.425 4.606 . 0 0 "[ . 1 . 2]" 1
309 1 28 LEU HG 1 32 CYS HB2 . . 4.080 3.329 3.260 3.464 . 0 0 "[ . 1 . 2]" 1
310 1 11 GLN HA 1 12 CYS HB2 . . 5.500 5.617 5.599 5.629 0.129 19 0 "[ . 1 . 2]" 1
311 1 12 CYS HB2 1 29 CYS HB2 . . 5.320 5.334 5.285 5.361 0.041 18 0 "[ . 1 . 2]" 1
312 1 12 CYS HB2 1 29 CYS HB3 . . 4.110 4.066 4.030 4.100 . 0 0 "[ . 1 . 2]" 1
313 1 8 ARG QB 1 13 GLN HA . . 4.640 4.681 4.573 4.724 0.084 9 0 "[ . 1 . 2]" 1
314 1 11 GLN HB3 1 32 CYS HB3 . . 5.500 5.627 5.601 5.663 0.163 1 0 "[ . 1 . 2]" 1
315 1 8 ARG HD2 1 9 CYS HB3 . . 4.710 4.637 4.566 4.731 0.021 18 0 "[ . 1 . 2]" 1
316 1 9 CYS HB3 1 29 CYS HB3 . . 3.680 3.657 3.583 3.707 0.027 6 0 "[ . 1 . 2]" 1
317 1 9 CYS HB3 1 28 LEU HG . . 5.500 5.594 5.567 5.628 0.128 1 0 "[ . 1 . 2]" 1
318 1 22 LEU MD2 1 40 CYS QB . . 4.950 4.371 3.341 5.203 0.253 12 0 "[ . 1 . 2]" 1
319 1 8 ARG HA 1 9 CYS HB2 . . 4.720 4.400 4.378 4.412 . 0 0 "[ . 1 . 2]" 1
320 1 40 CYS QB 1 41 PRO QG . . 5.380 5.320 5.300 5.360 . 0 0 "[ . 1 . 2]" 1
321 1 9 CYS HB2 1 29 CYS HB2 . . 3.770 3.764 3.703 3.800 0.030 18 0 "[ . 1 . 2]" 1
322 1 9 CYS HB2 1 14 ALA MB . . 4.680 4.560 4.457 4.645 . 0 0 "[ . 1 . 2]" 1
323 1 6 PHE HA 1 6 PHE QD . . 3.380 3.103 2.277 3.674 0.294 7 0 "[ . 1 . 2]" 1
324 1 6 PHE QD 1 7 LEU HA . . 5.500 5.128 4.206 5.518 0.018 6 0 "[ . 1 . 2]" 1
325 1 19 PRO HA 1 27 THR MG . . 4.820 4.674 4.276 4.844 0.024 18 0 "[ . 1 . 2]" 1
326 1 7 LEU QB 1 7 LEU HG . . 2.530 2.405 2.304 2.482 . 0 0 "[ . 1 . 2]" 1
327 1 6 PHE HA 1 7 LEU QD . . 4.510 3.974 3.186 4.500 . 0 0 "[ . 1 . 2]" 1
328 1 8 ARG HA 1 8 ARG HD2 . . 4.200 3.933 3.874 4.161 . 0 0 "[ . 1 . 2]" 1
329 1 8 ARG HA 1 8 ARG HD3 . . 4.750 4.638 4.596 4.808 0.058 18 0 "[ . 1 . 2]" 1
330 1 8 ARG HA 1 16 ALA MB . . 4.190 3.111 2.752 3.290 . 0 0 "[ . 1 . 2]" 1
331 1 8 ARG QB 1 8 ARG HD3 . . 3.450 3.320 3.297 3.325 . 0 0 "[ . 1 . 2]" 1
332 1 8 ARG QB 1 8 ARG QG . . 2.400 2.023 2.022 2.025 . 0 0 "[ . 1 . 2]" 1
333 1 8 ARG QG 1 13 GLN HA . . 3.330 3.300 3.100 3.339 0.009 3 0 "[ . 1 . 2]" 1
334 1 8 ARG QG 1 13 GLN QB . . 4.740 4.504 4.378 4.552 . 0 0 "[ . 1 . 2]" 1
335 1 9 CYS HA 1 28 LEU HA . . 3.290 3.116 3.006 3.294 0.004 8 0 "[ . 1 . 2]" 1
336 1 28 LEU HB3 1 32 CYS HA . . 5.500 5.245 4.933 5.484 . 0 0 "[ . 1 . 2]" 1
337 1 28 LEU HB3 1 41 PRO QD . . 5.500 5.206 5.068 5.299 . 0 0 "[ . 1 . 2]" 1
338 1 28 LEU MD1 1 41 PRO QD . . 3.410 2.191 2.047 2.311 . 0 0 "[ . 1 . 2]" 1
339 1 9 CYS HB3 1 12 CYS HA . . 4.710 4.284 4.221 4.338 . 0 0 "[ . 1 . 2]" 1
340 1 9 CYS HB3 1 12 CYS HB2 . . 3.930 1.811 1.793 1.827 . 0 0 "[ . 1 . 2]" 1
341 1 9 CYS HB2 1 16 ALA HA . . 4.260 4.093 3.898 4.199 . 0 0 "[ . 1 . 2]" 1
342 1 9 CYS HB2 1 28 LEU HA . . 4.360 4.144 4.046 4.317 . 0 0 "[ . 1 . 2]" 1
343 1 10 GLN HA 1 11 GLN HA . . 4.640 4.512 4.500 4.535 . 0 0 "[ . 1 . 2]" 1
344 1 10 GLN QB 1 42 ILE MD . . 3.060 2.059 1.895 2.394 . 0 0 "[ . 1 . 2]" 1
345 1 10 GLN QB 1 42 ILE MG . . 4.510 2.757 2.637 3.019 . 0 0 "[ . 1 . 2]" 1
346 1 11 GLN HA 1 28 LEU MD1 . . 4.660 4.472 4.438 4.525 . 0 0 "[ . 1 . 2]" 1
347 1 11 GLN HB3 1 28 LEU MD1 . . 3.680 2.114 2.060 2.181 . 0 0 "[ . 1 . 2]" 1
348 1 11 GLN HB3 1 41 PRO QG . . 4.550 2.470 2.317 2.722 . 0 0 "[ . 1 . 2]" 1
349 1 11 GLN HB3 1 42 ILE MD . . 3.920 1.954 1.919 2.068 . 0 0 "[ . 1 . 2]" 1
350 1 11 GLN HG2 1 28 LEU HG . . 3.900 2.092 1.950 2.268 . 0 0 "[ . 1 . 2]" 1
351 1 11 GLN HB2 1 12 CYS HA . . 5.220 5.209 5.184 5.236 0.016 12 0 "[ . 1 . 2]" 1
352 1 11 GLN HG2 1 32 CYS HB3 . . 4.380 3.734 3.687 3.796 . 0 0 "[ . 1 . 2]" 1
353 1 11 GLN HG2 1 32 CYS HB2 . . 4.320 4.181 4.132 4.270 . 0 0 "[ . 1 . 2]" 1
354 1 11 GLN HG3 1 12 CYS HA . . 4.060 3.400 3.368 3.443 . 0 0 "[ . 1 . 2]" 1
355 1 11 GLN HG3 1 12 CYS HB3 . . 4.750 4.402 4.388 4.419 . 0 0 "[ . 1 . 2]" 1
356 1 11 GLN HB3 1 12 CYS H . . 4.790 3.763 3.724 3.820 . 0 0 "[ . 1 . 2]" 1
357 1 12 CYS HB3 1 14 ALA MB . . 4.230 2.824 2.649 2.894 . 0 0 "[ . 1 . 2]" 1
358 1 8 ARG HD2 1 13 GLN HA . . 3.870 2.519 2.355 2.576 . 0 0 "[ . 1 . 2]" 1
359 1 9 CYS HB3 1 13 GLN HA . . 4.400 4.270 4.199 4.310 . 0 0 "[ . 1 . 2]" 1
360 1 12 CYS HA 1 13 GLN HA . . 5.450 5.259 5.235 5.269 . 0 0 "[ . 1 . 2]" 1
361 1 12 CYS HB3 1 13 GLN HA . . 5.330 5.278 5.234 5.358 0.028 19 0 "[ . 1 . 2]" 1
362 1 13 GLN QB 1 14 ALA HA . . 4.660 4.361 4.307 4.383 . 0 0 "[ . 1 . 2]" 1
363 1 13 GLN QB 1 14 ALA MB . . 4.150 3.954 3.923 4.027 . 0 0 "[ . 1 . 2]" 1
364 1 12 CYS HA 1 14 ALA MB . . 5.160 4.675 4.485 4.751 . 0 0 "[ . 1 . 2]" 1
365 1 12 CYS HB2 1 14 ALA MB . . 4.630 3.713 3.568 3.779 . 0 0 "[ . 1 . 2]" 1
366 1 15 GLU HA 1 15 GLU HG2 . . 3.520 2.909 2.143 3.689 0.169 10 0 "[ . 1 . 2]" 1
367 1 15 GLU HA 1 15 GLU HG3 . . 3.520 2.654 2.207 3.701 0.181 10 0 "[ . 1 . 2]" 1
368 1 8 ARG QG 1 16 ALA MB . . 4.620 4.509 4.340 4.615 . 0 0 "[ . 1 . 2]" 1
369 1 15 GLU HA 1 16 ALA MB . . 4.600 3.930 3.866 3.973 . 0 0 "[ . 1 . 2]" 1
370 1 16 ALA MB 1 29 CYS HB2 . . 3.760 2.650 2.410 2.916 . 0 0 "[ . 1 . 2]" 1
371 1 16 ALA MB 1 29 CYS HB3 . . 3.510 2.230 1.968 2.469 . 0 0 "[ . 1 . 2]" 1
372 1 16 ALA MB 1 17 LYS HA . . 5.100 4.509 4.418 4.537 . 0 0 "[ . 1 . 2]" 1
373 1 29 CYS HB2 1 30 SER HA . . 5.140 4.854 4.692 4.909 . 0 0 "[ . 1 . 2]" 1
374 1 20 LYS QG 1 29 CYS HA . . 5.500 5.028 4.794 5.214 . 0 0 "[ . 1 . 2]" 1
375 1 20 LYS QG 1 30 SER HA . . 4.420 3.303 3.089 3.709 . 0 0 "[ . 1 . 2]" 1
376 1 20 LYS QG 1 30 SER QB . . 4.780 4.210 4.017 4.558 . 0 0 "[ . 1 . 2]" 1
377 1 15 GLU QB 1 16 ALA HA . . 4.710 4.277 4.198 4.717 0.007 10 0 "[ . 1 . 2]" 1
378 1 16 ALA HA 1 17 LYS QB . . 5.000 4.238 4.167 4.523 . 0 0 "[ . 1 . 2]" 1
379 1 17 LYS QB 1 17 LYS QE . . 3.940 2.113 1.974 3.311 . 0 0 "[ . 1 . 2]" 1
380 1 17 LYS QB 1 29 CYS HB2 . . 4.770 4.776 4.695 4.834 0.064 12 0 "[ . 1 . 2]" 1
381 1 17 LYS QD 1 30 SER QB . . 5.290 4.995 3.363 5.274 . 0 0 "[ . 1 . 2]" 1
382 1 17 LYS HA 1 17 LYS QE . . 4.640 4.278 4.030 4.635 . 0 0 "[ . 1 . 2]" 1
383 1 17 LYS QE 1 17 LYS HG3 . . 3.900 2.592 2.004 3.449 . 0 0 "[ . 1 . 2]" 1
384 1 17 LYS QE 1 30 SER QB . . 4.470 4.227 3.667 4.487 0.017 19 0 "[ . 1 . 2]" 1
385 1 19 PRO HG2 1 55 ALA MB . . 3.280 2.501 2.065 3.295 0.015 18 0 "[ . 1 . 2]" 1
386 1 19 PRO QB 1 28 LEU HB2 . . 5.500 5.505 5.440 5.576 0.076 1 0 "[ . 1 . 2]" 1
387 1 19 PRO QD 1 54 PRO QB . . 5.200 4.838 4.199 5.268 0.068 13 0 "[ . 1 . 2]" 1
388 1 20 LYS HA 1 20 LYS QG . . 3.610 2.850 2.398 3.116 . 0 0 "[ . 1 . 2]" 1
389 1 20 LYS HA 1 21 LEU QD . . 5.180 4.273 3.500 5.181 0.001 6 0 "[ . 1 . 2]" 1
390 1 19 PRO HA 1 20 LYS QG . . 4.260 3.512 3.261 3.676 . 0 0 "[ . 1 . 2]" 1
391 1 17 LYS QE 1 17 LYS HG2 . . 3.900 3.174 2.144 3.524 . 0 0 "[ . 1 . 2]" 1
392 1 9 CYS HB2 1 28 LEU HG . . 5.500 5.366 5.293 5.475 . 0 0 "[ . 1 . 2]" 1
393 1 22 LEU HG 1 23 PRO QD . . 4.600 3.462 1.950 3.766 . 0 0 "[ . 1 . 2]" 1
394 1 32 CYS HB2 1 41 PRO QG . . 5.500 5.404 5.167 5.612 0.112 19 0 "[ . 1 . 2]" 1
395 1 25 LEU QB 1 25 LEU HG . . 2.750 2.352 2.260 2.533 . 0 0 "[ . 1 . 2]" 1
396 1 25 LEU HA 1 25 LEU MD1 . . 4.040 3.786 3.524 3.982 . 0 0 "[ . 1 . 2]" 1
397 1 26 HIS HA 1 27 THR HA . . 4.610 4.423 4.398 4.445 . 0 0 "[ . 1 . 2]" 1
398 1 26 HIS HA 1 42 ILE MD . . 5.500 5.249 5.052 5.500 . 0 0 "[ . 1 . 2]" 1
399 1 22 LEU QB 1 26 HIS HB2 . . 5.030 2.161 1.913 3.017 . 0 0 "[ . 1 . 2]" 1
400 1 26 HIS HB2 1 28 LEU MD2 . . 5.310 4.764 4.645 4.846 . 0 0 "[ . 1 . 2]" 1
401 1 26 HIS HB2 1 42 ILE MD . . 5.270 5.071 4.530 5.295 0.025 18 0 "[ . 1 . 2]" 1
402 1 26 HIS HB3 1 42 ILE HB . . 5.130 2.322 1.922 2.658 . 0 0 "[ . 1 . 2]" 1
403 1 26 HIS HB3 1 42 ILE MG . . 4.280 2.926 2.205 3.503 . 0 0 "[ . 1 . 2]" 1
404 1 27 THR H 1 42 ILE MD . . 4.530 4.140 3.850 4.555 0.025 11 0 "[ . 1 . 2]" 1
405 1 27 THR H 1 42 ILE MG . . 4.310 3.670 3.330 3.955 . 0 0 "[ . 1 . 2]" 1
406 1 18 CYS HA 1 19 PRO HG2 . . 4.560 4.221 4.198 4.230 . 0 0 "[ . 1 . 2]" 1
407 1 27 THR HA 1 27 THR MG . . 3.230 2.270 2.146 2.365 . 0 0 "[ . 1 . 2]" 1
408 1 10 GLN HG2 1 27 THR HB . . 3.980 3.035 2.001 3.986 0.006 13 0 "[ . 1 . 2]" 1
409 1 10 GLN HG3 1 27 THR HB . . 3.980 2.838 1.987 3.584 . 0 0 "[ . 1 . 2]" 1
410 1 9 CYS HB3 1 28 LEU HA . . 5.020 4.786 4.713 4.912 . 0 0 "[ . 1 . 2]" 1
411 1 27 THR HB 1 28 LEU HA . . 5.190 4.693 4.494 4.887 . 0 0 "[ . 1 . 2]" 1
412 1 27 THR MG 1 28 LEU HA . . 4.440 3.895 3.676 4.188 . 0 0 "[ . 1 . 2]" 1
413 1 28 LEU HA 1 28 LEU HG . . 4.030 2.447 2.427 2.498 . 0 0 "[ . 1 . 2]" 1
414 1 28 LEU HA 1 29 CYS HA . . 5.180 4.364 4.352 4.372 . 0 0 "[ . 1 . 2]" 1
415 1 28 LEU HB3 1 28 LEU MD1 . . 3.330 3.177 3.175 3.179 . 0 0 "[ . 1 . 2]" 1
416 1 28 LEU HB3 1 32 CYS HB3 . . 4.040 2.700 2.325 2.980 . 0 0 "[ . 1 . 2]" 1
417 1 28 LEU HB2 1 32 CYS HB3 . . 4.420 4.076 3.728 4.322 . 0 0 "[ . 1 . 2]" 1
418 1 22 LEU HG 1 26 HIS HB2 . . 5.000 3.648 2.109 4.725 . 0 0 "[ . 1 . 2]" 1
419 1 9 CYS HA 1 16 ALA MB . . 3.740 3.501 3.346 3.617 . 0 0 "[ . 1 . 2]" 1
420 1 9 CYS HA 1 27 THR MG . . 4.070 3.395 2.953 4.078 0.008 6 0 "[ . 1 . 2]" 1
421 1 9 CYS HB3 1 16 ALA MB . . 4.370 4.066 3.881 4.278 . 0 0 "[ . 1 . 2]" 1
422 1 9 CYS HB2 1 16 ALA MB . . 3.550 2.661 2.467 2.854 . 0 0 "[ . 1 . 2]" 1
423 1 11 GLN HA 1 42 ILE QG . . 5.360 4.538 4.189 4.757 . 0 0 "[ . 1 . 2]" 1
424 1 11 GLN HG2 1 28 LEU MD1 . . 4.740 2.841 2.788 2.895 . 0 0 "[ . 1 . 2]" 1
425 1 28 LEU HA 1 28 LEU MD1 . . 2.820 2.502 2.441 2.535 . 0 0 "[ . 1 . 2]" 1
426 1 28 LEU HB3 1 28 LEU MD2 . . 3.530 2.178 2.154 2.229 . 0 0 "[ . 1 . 2]" 1
427 1 28 LEU MD2 1 32 CYS HA . . 5.150 4.032 3.919 4.082 . 0 0 "[ . 1 . 2]" 1
428 1 28 LEU MD2 1 32 CYS HB3 . . 3.700 1.955 1.915 1.985 . 0 0 "[ . 1 . 2]" 1
429 1 28 LEU MD1 1 41 PRO QG . . 3.440 2.048 1.881 2.336 . 0 0 "[ . 1 . 2]" 1
430 1 9 CYS HA 1 29 CYS HA . . 4.950 4.842 4.747 4.901 . 0 0 "[ . 1 . 2]" 1
431 1 9 CYS HB2 1 29 CYS HA . . 4.170 4.067 3.940 4.179 0.009 8 0 "[ . 1 . 2]" 1
432 1 16 ALA HA 1 29 CYS HA . . 3.950 3.956 3.874 4.012 0.062 1 0 "[ . 1 . 2]" 1
433 1 27 THR HA 1 28 LEU HA . . 5.080 4.398 4.392 4.417 . 0 0 "[ . 1 . 2]" 1
434 1 29 CYS HA 1 30 SER HA . . 4.490 4.291 4.288 4.302 . 0 0 "[ . 1 . 2]" 1
435 1 16 ALA HA 1 29 CYS HB2 . . 3.650 2.686 2.624 2.741 . 0 0 "[ . 1 . 2]" 1
436 1 9 CYS HA 1 29 CYS HB3 . . 4.110 3.986 3.914 4.049 . 0 0 "[ . 1 . 2]" 1
437 1 12 CYS HB3 1 29 CYS HB3 . . 5.150 5.264 5.243 5.299 0.149 10 0 "[ . 1 . 2]" 1
438 1 16 ALA HA 1 29 CYS HB3 . . 3.580 3.031 2.924 3.085 . 0 0 "[ . 1 . 2]" 1
439 1 11 GLN HG2 1 32 CYS HA . . 5.410 5.301 5.262 5.324 . 0 0 "[ . 1 . 2]" 1
440 1 28 LEU HA 1 32 CYS HB3 . . 4.860 4.607 4.427 4.718 . 0 0 "[ . 1 . 2]" 1
441 1 28 LEU MD1 1 32 CYS HB3 . . 4.150 4.136 4.054 4.163 0.013 8 0 "[ . 1 . 2]" 1
442 1 28 LEU HB3 1 32 CYS HB2 . . 4.770 2.812 2.596 2.985 . 0 0 "[ . 1 . 2]" 1
443 1 28 LEU MD2 1 32 CYS HB2 . . 3.650 3.202 3.139 3.284 . 0 0 "[ . 1 . 2]" 1
444 1 26 HIS HB3 1 28 LEU MD1 . . 3.630 3.134 2.784 3.729 0.099 15 0 "[ . 1 . 2]" 1
445 1 32 CYS HB3 1 33 LEU HA . . 4.820 4.023 3.964 4.061 . 0 0 "[ . 1 . 2]" 1
446 1 30 SER QB 1 33 LEU HB3 . . 5.500 5.477 5.335 5.569 0.069 7 0 "[ . 1 . 2]" 1
447 1 33 LEU HB2 1 34 GLU HA . . 5.270 4.934 4.835 5.139 . 0 0 "[ . 1 . 2]" 1
448 1 31 GLY HA2 1 34 GLU HB3 . . 3.760 3.581 3.318 3.692 . 0 0 "[ . 1 . 2]" 1
449 1 34 GLU HB3 1 35 ALA HA . . 4.530 3.918 3.860 3.978 . 0 0 "[ . 1 . 2]" 1
450 1 31 GLY HA3 1 35 ALA MB . . 4.940 4.107 3.986 4.179 . 0 0 "[ . 1 . 2]" 1
451 1 31 GLY HA2 1 35 ALA MB . . 4.900 3.931 3.782 4.026 . 0 0 "[ . 1 . 2]" 1
452 1 32 CYS HA 1 35 ALA MB . . 3.050 2.689 2.535 2.800 . 0 0 "[ . 1 . 2]" 1
453 1 35 ALA MB 1 36 SER QB . . 5.130 3.772 3.322 4.181 . 0 0 "[ . 1 . 2]" 1
454 1 35 ALA MB 1 36 SER HA . . 4.180 3.849 3.837 3.864 . 0 0 "[ . 1 . 2]" 1
455 1 36 SER HA 1 37 GLY HA3 . . 4.870 4.507 4.496 4.516 . 0 0 "[ . 1 . 2]" 1
456 1 32 CYS HB2 1 33 LEU HA . . 4.860 4.874 4.835 4.938 0.078 1 0 "[ . 1 . 2]" 1
457 1 38 MET HA 1 38 MET HG2 . . 4.120 2.848 2.651 3.867 . 0 0 "[ . 1 . 2]" 1
458 1 39 GLN HA 1 40 CYS QB . . 4.480 3.856 3.797 3.929 . 0 0 "[ . 1 . 2]" 1
459 1 39 GLN HA 1 41 PRO QD . . 4.750 4.364 4.217 4.472 . 0 0 "[ . 1 . 2]" 1
460 1 39 GLN HA 1 39 GLN QG . . 3.600 2.176 1.998 2.498 . 0 0 "[ . 1 . 2]" 1
461 1 22 LEU QB 1 40 CYS QB . . 5.390 5.046 4.614 5.368 . 0 0 "[ . 1 . 2]" 1
462 1 39 GLN QG 1 40 CYS QB . . 5.500 3.933 3.732 4.472 . 0 0 "[ . 1 . 2]" 1
463 1 39 GLN HB3 1 40 CYS QB . . 5.100 4.494 4.297 4.601 . 0 0 "[ . 1 . 2]" 1
464 1 40 CYS QB 1 41 PRO HA . . 5.160 4.646 4.624 4.699 . 0 0 "[ . 1 . 2]" 1
465 1 41 PRO HA 1 44 GLN QG . . 5.130 3.524 2.881 5.098 . 0 0 "[ . 1 . 2]" 1
466 1 41 PRO HB3 1 42 ILE MD . . 4.710 4.484 4.336 4.721 0.011 16 0 "[ . 1 . 2]" 1
467 1 41 PRO HB2 1 42 ILE HA . . 5.150 4.002 3.973 4.038 . 0 0 "[ . 1 . 2]" 1
468 1 28 LEU MD2 1 41 PRO QD . . 3.200 2.147 2.053 2.230 . 0 0 "[ . 1 . 2]" 1
469 1 40 CYS QB 1 41 PRO QD . . 4.320 3.832 3.827 3.836 . 0 0 "[ . 1 . 2]" 1
470 1 11 GLN HB2 1 42 ILE MD . . 4.050 2.572 2.398 2.759 . 0 0 "[ . 1 . 2]" 1
471 1 41 PRO QG 1 42 ILE MD . . 4.180 2.722 2.537 2.983 . 0 0 "[ . 1 . 2]" 1
472 1 41 PRO HA 1 42 ILE HA . . 4.850 4.781 4.743 4.872 0.022 16 0 "[ . 1 . 2]" 1
473 1 42 ILE HA 1 42 ILE MD . . 3.520 2.144 2.018 2.240 . 0 0 "[ . 1 . 2]" 1
474 1 42 ILE HA 1 42 ILE QG . . 3.740 3.081 3.028 3.115 . 0 0 "[ . 1 . 2]" 1
475 1 26 HIS HB2 1 42 ILE HB . . 4.540 3.448 2.706 3.940 . 0 0 "[ . 1 . 2]" 1
476 1 41 PRO QD 1 42 ILE HB . . 4.670 4.521 4.476 4.553 . 0 0 "[ . 1 . 2]" 1
477 1 10 GLN HG2 1 42 ILE MD . . 4.820 4.354 3.958 4.820 0.000 15 0 "[ . 1 . 2]" 1
478 1 10 GLN HG3 1 42 ILE MD . . 4.820 4.065 3.831 4.467 . 0 0 "[ . 1 . 2]" 1
479 1 28 LEU MD1 1 42 ILE MD . . 3.430 2.479 2.254 2.894 . 0 0 "[ . 1 . 2]" 1
480 1 41 PRO HB2 1 42 ILE MD . . 5.050 3.010 2.851 3.304 . 0 0 "[ . 1 . 2]" 1
481 1 41 PRO QD 1 42 ILE MD . . 4.940 4.227 4.096 4.495 . 0 0 "[ . 1 . 2]" 1
482 1 10 GLN QB 1 42 ILE QG . . 4.060 2.604 2.263 2.766 . 0 0 "[ . 1 . 2]" 1
483 1 28 LEU MD1 1 41 PRO HB2 . . 4.720 4.007 3.818 4.316 . 0 0 "[ . 1 . 2]" 1
484 1 41 PRO HB2 1 42 ILE QG . . 5.090 3.906 3.612 4.242 . 0 0 "[ . 1 . 2]" 1
485 1 26 HIS HA 1 42 ILE MG . . 4.730 3.477 3.270 3.641 . 0 0 "[ . 1 . 2]" 1
486 1 42 ILE HA 1 42 ILE MG . . 2.890 2.247 2.196 2.313 . 0 0 "[ . 1 . 2]" 1
487 1 42 ILE QG 1 42 ILE MG . . 3.200 2.243 2.207 2.314 . 0 0 "[ . 1 . 2]" 1
488 1 44 GLN HA 1 44 GLN QG . . 3.000 2.534 2.123 3.333 0.333 11 0 "[ . 1 . 2]" 1
489 1 2 GLU HA 1 2 GLU QG . . 3.410 2.732 2.126 3.340 . 0 0 "[ . 1 . 2]" 1
490 1 42 ILE MG 1 43 CYS HA . . 4.610 4.106 3.951 4.255 . 0 0 "[ . 1 . 2]" 1
491 1 53 THR HA 1 54 PRO QD . . 2.950 2.101 1.911 2.158 . 0 0 "[ . 1 . 2]" 1
492 1 21 LEU HA 1 21 LEU HG . . 3.300 3.024 2.442 3.640 0.340 5 0 "[ . 1 . 2]" 1
493 1 53 THR HA 1 53 THR MG . . 3.350 2.049 1.958 2.185 . 0 0 "[ . 1 . 2]" 1
494 1 51 ALA HA 1 53 THR MG . . 5.500 5.151 4.470 5.564 0.064 17 0 "[ . 1 . 2]" 1
495 1 53 THR MG 1 54 PRO HA . . 5.500 5.267 4.919 5.541 0.041 6 0 "[ . 1 . 2]" 1
496 1 19 PRO QD 1 55 ALA MB . . 4.510 2.517 1.949 3.165 . 0 0 "[ . 1 . 2]" 1
497 1 33 LEU HA 1 33 LEU HG . . 4.000 3.594 2.584 3.660 . 0 0 "[ . 1 . 2]" 1
498 1 7 LEU QD 1 18 CYS HA . . 5.500 5.456 4.558 5.554 0.054 6 0 "[ . 1 . 2]" 1
499 1 8 ARG HD3 1 13 GLN HG2 . . 4.660 4.255 4.165 4.319 . 0 0 "[ . 1 . 2]" 1
500 1 28 LEU HG 1 29 CYS HB3 . . 5.490 5.474 5.394 5.549 0.059 19 0 "[ . 1 . 2]" 1
501 1 41 PRO QG 1 42 ILE HA . . 4.860 4.124 4.020 4.170 . 0 0 "[ . 1 . 2]" 1
502 1 10 GLN HA 1 10 GLN HG3 . . 3.870 3.604 2.887 3.836 . 0 0 "[ . 1 . 2]" 1
503 1 10 GLN HA 1 10 GLN HG2 . . 3.870 2.799 2.365 3.253 . 0 0 "[ . 1 . 2]" 1
504 1 10 GLN HA 1 42 ILE MD . . 4.170 3.748 3.625 3.932 . 0 0 "[ . 1 . 2]" 1
505 1 38 MET HA 1 39 GLN HA . . 4.930 4.725 4.698 4.742 . 0 0 "[ . 1 . 2]" 1
506 1 28 LEU HB2 1 32 CYS HB2 . . 5.190 4.535 4.348 4.679 . 0 0 "[ . 1 . 2]" 1
507 1 42 ILE HB 1 44 GLN H . . 5.220 4.914 4.882 5.053 . 0 0 "[ . 1 . 2]" 1
508 1 16 ALA MB 1 19 PRO HG2 . . 3.960 3.808 3.542 3.991 0.031 12 0 "[ . 1 . 2]" 1
509 1 29 CYS HB2 1 30 SER QB . . 4.280 4.115 3.857 4.425 0.145 20 0 "[ . 1 . 2]" 1
510 1 18 CYS HB3 1 30 SER QB . . 4.690 2.296 1.899 2.737 . 0 0 "[ . 1 . 2]" 1
511 1 30 SER QB 1 33 LEU HB2 . . 4.620 4.344 4.170 4.642 0.022 1 0 "[ . 1 . 2]" 1
512 1 45 ALA MB 1 46 PRO QD . . 3.940 2.578 2.002 3.420 . 0 0 "[ . 1 . 2]" 1
513 1 20 LYS H 1 28 LEU HB3 . . 4.430 4.091 3.806 4.390 . 0 0 "[ . 1 . 2]" 1
514 1 20 LYS H 1 28 LEU HB2 . . 4.440 4.128 3.970 4.253 . 0 0 "[ . 1 . 2]" 1
515 1 55 ALA MB 1 56 LEU QB . . 3.820 3.863 3.489 4.100 0.280 13 0 "[ . 1 . 2]" 1
516 1 8 ARG HD3 1 9 CYS HB3 . . 5.470 5.343 5.286 5.453 . 0 0 "[ . 1 . 2]" 1
517 1 9 CYS HB3 1 12 CYS HB3 . . 4.180 3.239 3.210 3.267 . 0 0 "[ . 1 . 2]" 1
518 1 12 CYS HB3 1 13 GLN HG3 . . 5.300 5.185 5.116 5.305 0.005 19 0 "[ . 1 . 2]" 1
519 1 19 PRO QB 1 54 PRO HA . . 4.220 4.033 3.761 4.254 0.034 3 0 "[ . 1 . 2]" 1
520 1 26 HIS H 1 26 HIS HB3 . . 4.080 3.727 3.663 3.884 . 0 0 "[ . 1 . 2]" 1
521 1 26 HIS HB3 1 27 THR HB . . 5.500 5.181 5.024 5.423 . 0 0 "[ . 1 . 2]" 1
522 1 26 HIS HB3 1 41 PRO QD . . 5.500 4.936 4.387 5.555 0.055 14 0 "[ . 1 . 2]" 1
523 1 9 CYS HB2 1 12 CYS H . . 4.430 3.830 3.764 3.873 . 0 0 "[ . 1 . 2]" 1
524 1 9 CYS HB2 1 29 CYS HB3 . . 2.710 2.058 1.981 2.109 . 0 0 "[ . 1 . 2]" 1
525 1 8 ARG QG 1 9 CYS HB2 . . 4.720 4.718 4.387 4.818 0.098 10 0 "[ . 1 . 2]" 1
526 1 2 GLU HA 1 3 GLU QB . . 4.500 4.322 4.047 4.500 . 0 0 "[ . 1 . 2]" 1
527 1 32 CYS H 1 32 CYS HB3 . . 3.970 3.416 3.390 3.441 . 0 0 "[ . 1 . 2]" 1
528 1 28 LEU HG 1 32 CYS HB3 . . 4.180 2.849 2.709 2.905 . 0 0 "[ . 1 . 2]" 1
529 1 41 PRO QG 1 42 ILE QG . . 4.360 2.327 2.155 2.588 . 0 0 "[ . 1 . 2]" 1
530 1 19 PRO HG3 1 55 ALA MB . . 3.800 2.635 2.333 3.045 . 0 0 "[ . 1 . 2]" 1
531 1 7 LEU HG 1 19 PRO HG3 . . 3.650 3.378 1.987 3.703 0.053 18 0 "[ . 1 . 2]" 1
532 1 21 LEU HG 1 54 PRO QG . . 4.640 4.160 2.444 4.674 0.034 13 0 "[ . 1 . 2]" 1
533 1 11 GLN HB3 1 28 LEU MD2 . . 4.000 3.891 3.785 3.993 . 0 0 "[ . 1 . 2]" 1
534 1 11 GLN HG2 1 28 LEU MD2 . . 4.460 2.833 2.639 2.963 . 0 0 "[ . 1 . 2]" 1
535 1 28 LEU MD2 1 41 PRO QG . . 3.620 2.245 1.935 2.539 . 0 0 "[ . 1 . 2]" 1
536 1 13 GLN HG3 1 14 ALA MB . . 5.500 5.490 5.475 5.501 0.001 5 0 "[ . 1 . 2]" 1
537 1 14 ALA MB 1 15 GLU QB . . 3.830 3.682 3.605 3.881 0.051 10 0 "[ . 1 . 2]" 1
538 1 54 PRO QB 1 55 ALA MB . . 4.170 3.969 3.742 4.251 0.081 6 0 "[ . 1 . 2]" 1
539 1 35 ALA H 1 35 ALA MB . . 3.180 2.228 2.206 2.243 . 0 0 "[ . 1 . 2]" 1
540 1 34 GLU HB2 1 35 ALA MB . . 5.120 4.920 4.841 4.965 . 0 0 "[ . 1 . 2]" 1
541 1 42 ILE MG 1 44 GLN H . . 4.330 4.394 4.350 4.446 0.116 14 0 "[ . 1 . 2]" 1
542 1 26 HIS HB3 1 42 ILE MD . . 3.960 3.903 3.811 3.983 0.023 3 0 "[ . 1 . 2]" 1
543 1 24 CYS HA 1 25 LEU HA . . 5.080 4.942 4.820 4.997 . 0 0 "[ . 1 . 2]" 1
544 1 25 LEU HA 1 25 LEU MD2 . . 4.040 2.726 2.120 4.037 . 0 0 "[ . 1 . 2]" 1
545 1 33 LEU HA 1 38 MET HA . . 4.330 2.590 2.416 2.728 . 0 0 "[ . 1 . 2]" 1
546 1 38 MET HA 1 38 MET HG3 . . 4.120 3.543 3.220 3.763 . 0 0 "[ . 1 . 2]" 1
547 1 33 LEU HB3 1 38 MET HA . . 4.610 4.515 4.383 4.658 0.048 18 0 "[ . 1 . 2]" 1
548 1 33 LEU HG 1 38 MET HA . . 4.660 4.642 2.897 4.782 0.122 18 0 "[ . 1 . 2]" 1
549 1 36 SER HA 1 39 GLN QG . . 5.210 4.478 3.907 4.757 . 0 0 "[ . 1 . 2]" 1
550 1 39 GLN QG 1 41 PRO HA . . 5.500 4.917 4.573 5.549 0.049 19 0 "[ . 1 . 2]" 1
551 1 17 LYS QE 1 29 CYS HB2 . . 5.230 4.789 3.484 5.232 0.002 12 0 "[ . 1 . 2]" 1
552 1 30 SER HA 1 33 LEU HB3 . . 4.200 4.235 4.112 4.321 0.121 20 0 "[ . 1 . 2]" 1
553 1 16 ALA HA 1 17 LYS H . . 3.500 2.151 2.142 2.160 . 0 0 "[ . 1 . 2]" 1
554 1 7 LEU HA 1 7 LEU HG . . 3.520 3.237 2.928 3.696 0.176 6 0 "[ . 1 . 2]" 1
555 1 7 LEU HA 1 7 LEU QD . . 3.480 2.428 1.951 3.357 . 0 0 "[ . 1 . 2]" 1
556 1 14 ALA MB 1 29 CYS HB3 . . 5.290 5.262 5.202 5.305 0.015 1 0 "[ . 1 . 2]" 1
557 1 42 ILE MG 1 44 GLN QB . . 5.500 5.048 4.800 5.582 0.082 13 0 "[ . 1 . 2]" 1
558 1 19 PRO HG2 1 54 PRO HA . . 3.620 3.597 3.182 3.699 0.079 11 0 "[ . 1 . 2]" 1
559 1 1 GLU QB 1 2 GLU H . . 3.740 3.130 2.056 3.742 0.002 17 0 "[ . 1 . 2]" 1
560 1 1 GLU QB 1 2 GLU HA . . 4.310 4.230 4.073 4.312 0.002 6 0 "[ . 1 . 2]" 1
561 1 3 GLU H 1 3 GLU QG . . 3.690 2.816 2.020 3.626 . 0 0 "[ . 1 . 2]" 1
562 1 3 GLU QB 1 4 PHE QB . . 5.040 4.201 3.085 5.033 . 0 0 "[ . 1 . 2]" 1
563 1 4 PHE H 1 4 PHE QB . . 3.510 2.688 2.064 3.367 . 0 0 "[ . 1 . 2]" 1
564 1 4 PHE QB 1 5 GLN H . . 4.130 3.075 2.195 3.866 . 0 0 "[ . 1 . 2]" 1
565 1 4 PHE QD 1 6 PHE QB . . 3.160 2.660 1.989 3.165 0.005 3 0 "[ . 1 . 2]" 1
566 1 5 GLN H 1 6 PHE QB . . 5.030 4.404 3.853 5.088 0.058 3 0 "[ . 1 . 2]" 1
567 1 5 GLN HA 1 56 LEU QD . . 4.780 4.291 3.081 4.818 0.038 13 0 "[ . 1 . 2]" 1
568 1 5 GLN QB 1 6 PHE HA . . 5.050 4.504 4.360 4.662 . 0 0 "[ . 1 . 2]" 1
569 1 5 GLN QB 1 56 LEU H . . 4.890 4.059 1.927 4.915 0.025 9 0 "[ . 1 . 2]" 1
570 1 5 GLN QB 1 56 LEU QD . . 3.450 2.506 1.830 3.497 0.047 13 0 "[ . 1 . 2]" 1
571 1 5 GLN QG 1 6 PHE QB . . 5.340 4.788 4.070 5.423 0.083 16 0 "[ . 1 . 2]" 1
572 1 5 GLN QG 1 56 LEU QD . . 5.160 2.497 1.760 4.476 . 0 0 "[ . 1 . 2]" 1
573 1 6 PHE H 1 6 PHE QB . . 3.510 2.800 2.447 3.367 . 0 0 "[ . 1 . 2]" 1
574 1 6 PHE QB 1 7 LEU H . . 3.650 2.783 2.231 3.379 . 0 0 "[ . 1 . 2]" 1
575 1 6 PHE QB 1 7 LEU HG . . 5.340 4.826 4.007 5.356 0.016 10 0 "[ . 1 . 2]" 1
576 1 6 PHE QB 1 7 LEU QD . . 5.090 4.651 3.377 5.112 0.022 6 0 "[ . 1 . 2]" 1
577 1 6 PHE QB 1 15 GLU HA . . 4.990 4.843 4.224 5.003 0.013 20 0 "[ . 1 . 2]" 1
578 1 6 PHE QB 1 15 GLU QB . . 4.880 4.745 3.791 4.913 0.033 18 0 "[ . 1 . 2]" 1
579 1 6 PHE QB 1 15 GLU QG . . 5.180 4.217 3.719 5.202 0.022 10 0 "[ . 1 . 2]" 1
580 1 6 PHE QB 1 16 ALA H . . 4.850 4.439 3.817 4.866 0.016 13 0 "[ . 1 . 2]" 1
581 1 8 ARG HD2 1 10 GLN QG . . 5.230 4.462 4.049 4.885 . 0 0 "[ . 1 . 2]" 1
582 1 10 GLN H 1 10 GLN QG . . 2.930 2.389 2.085 2.903 . 0 0 "[ . 1 . 2]" 1
583 1 10 GLN HA 1 10 GLN QG . . 3.160 2.698 2.334 3.066 . 0 0 "[ . 1 . 2]" 1
584 1 10 GLN QG 1 11 GLN H . . 4.950 4.397 4.139 4.694 . 0 0 "[ . 1 . 2]" 1
585 1 10 GLN QG 1 27 THR HB . . 3.320 2.451 1.959 3.131 . 0 0 "[ . 1 . 2]" 1
586 1 10 GLN QG 1 27 THR MG . . 4.210 3.425 2.652 4.120 . 0 0 "[ . 1 . 2]" 1
587 1 10 GLN QG 1 28 LEU MD1 . . 5.340 4.751 4.324 5.135 . 0 0 "[ . 1 . 2]" 1
588 1 10 GLN QG 1 42 ILE MD . . 4.160 3.732 3.479 4.116 . 0 0 "[ . 1 . 2]" 1
589 1 10 GLN QE 1 42 ILE MD . . 4.870 4.329 3.306 4.877 0.007 13 0 "[ . 1 . 2]" 1
590 1 14 ALA HA 1 15 GLU QG . . 4.970 4.419 3.999 5.001 0.031 10 0 "[ . 1 . 2]" 1
591 1 15 GLU H 1 15 GLU QG . . 3.370 2.822 2.370 3.294 . 0 0 "[ . 1 . 2]" 1
592 1 15 GLU QB 1 17 LYS QG . . 4.660 4.213 3.920 4.653 . 0 0 "[ . 1 . 2]" 1
593 1 15 GLU QG 1 16 ALA H . . 4.020 3.827 3.627 4.013 . 0 0 "[ . 1 . 2]" 1
594 1 15 GLU QG 1 16 ALA MB . . 5.340 5.277 4.579 5.362 0.022 18 0 "[ . 1 . 2]" 1
595 1 16 ALA HA 1 17 LYS QG . . 5.340 4.448 3.918 5.096 . 0 0 "[ . 1 . 2]" 1
596 1 17 LYS H 1 17 LYS QG . . 3.570 2.752 2.210 3.355 . 0 0 "[ . 1 . 2]" 1
597 1 17 LYS HA 1 17 LYS QG . . 3.530 2.319 2.133 2.527 . 0 0 "[ . 1 . 2]" 1
598 1 17 LYS QE 1 17 LYS QG . . 3.210 2.355 1.983 2.738 . 0 0 "[ . 1 . 2]" 1
599 1 18 CYS QB 1 30 SER H . . 4.260 3.827 3.692 4.035 . 0 0 "[ . 1 . 2]" 1
600 1 18 CYS QB 1 30 SER QB . . 4.020 1.877 1.845 1.928 . 0 0 "[ . 1 . 2]" 1
601 1 20 LYS HA 1 33 LEU QD . . 5.090 4.159 4.048 4.252 . 0 0 "[ . 1 . 2]" 1
602 1 20 LYS QB 1 33 LEU QD . . 3.040 1.944 1.885 2.007 . 0 0 "[ . 1 . 2]" 1
603 1 20 LYS QG 1 33 LEU QD . . 3.630 2.278 1.835 2.466 . 0 0 "[ . 1 . 2]" 1
604 1 20 LYS QD 1 33 LEU QD . . 4.200 3.516 2.498 3.977 . 0 0 "[ . 1 . 2]" 1
605 1 20 LYS QE 1 33 LEU QD . . 4.570 3.908 2.478 4.371 . 0 0 "[ . 1 . 2]" 1
606 1 22 LEU HA 1 22 LEU QD . . 4.220 2.004 1.822 2.968 . 0 0 "[ . 1 . 2]" 1
607 1 22 LEU QD 1 23 PRO QD . . 3.990 1.948 1.821 2.764 . 0 0 "[ . 1 . 2]" 1
608 1 22 LEU QD 1 26 HIS HA . . 5.130 4.483 3.924 4.855 . 0 0 "[ . 1 . 2]" 1
609 1 22 LEU QD 1 26 HIS HB2 . . 3.630 2.082 1.892 2.726 . 0 0 "[ . 1 . 2]" 1
610 1 22 LEU QD 1 26 HIS HB3 . . 3.700 3.088 2.811 3.778 0.078 15 0 "[ . 1 . 2]" 1
611 1 22 LEU QD 1 28 LEU MD1 . . 4.940 2.204 1.844 2.510 . 0 0 "[ . 1 . 2]" 1
612 1 22 LEU QD 1 28 LEU MD2 . . 4.250 2.117 1.823 2.654 . 0 0 "[ . 1 . 2]" 1
613 1 22 LEU QD 1 40 CYS QB . . 3.810 3.516 3.008 3.856 0.046 15 0 "[ . 1 . 2]" 1
614 1 23 PRO QG 1 24 CYS QB . . 4.770 3.971 3.377 4.264 . 0 0 "[ . 1 . 2]" 1
615 1 24 CYS H 1 24 CYS QB . . 3.050 2.375 2.203 2.693 . 0 0 "[ . 1 . 2]" 1
616 1 24 CYS HA 1 25 LEU QD . . 4.450 3.492 2.506 4.145 . 0 0 "[ . 1 . 2]" 1
617 1 24 CYS QB 1 25 LEU QD . . 5.090 3.942 2.394 4.604 . 0 0 "[ . 1 . 2]" 1
618 1 25 LEU H 1 25 LEU QD . . 3.360 2.672 2.247 3.382 0.022 3 0 "[ . 1 . 2]" 1
619 1 25 LEU HA 1 25 LEU QD . . 3.380 2.561 2.109 3.439 0.059 11 0 "[ . 1 . 2]" 1
620 1 26 HIS HA 1 49 LEU QD . . 5.380 5.171 4.328 5.480 0.100 20 0 "[ . 1 . 2]" 1
621 1 28 LEU HA 1 33 LEU QD . . 5.130 4.572 4.420 4.915 . 0 0 "[ . 1 . 2]" 1
622 1 28 LEU HB2 1 33 LEU QD . . 3.970 2.889 2.692 3.080 . 0 0 "[ . 1 . 2]" 1
623 1 28 LEU HB3 1 33 LEU QD . . 4.230 2.515 2.380 2.824 . 0 0 "[ . 1 . 2]" 1
624 1 28 LEU HG 1 33 LEU QD . . 4.540 4.331 4.187 4.625 0.085 1 0 "[ . 1 . 2]" 1
625 1 28 LEU MD2 1 33 LEU QD . . 3.150 2.647 2.536 2.822 . 0 0 "[ . 1 . 2]" 1
626 1 30 SER HA 1 33 LEU QD . . 4.960 3.219 2.977 3.598 . 0 0 "[ . 1 . 2]" 1
627 1 32 CYS H 1 33 LEU QD . . 5.280 4.046 3.815 4.463 . 0 0 "[ . 1 . 2]" 1
628 1 33 LEU HA 1 33 LEU QD . . 3.210 1.880 1.828 2.105 . 0 0 "[ . 1 . 2]" 1
629 1 33 LEU QD 1 34 GLU H . . 4.730 3.930 3.883 4.105 . 0 0 "[ . 1 . 2]" 1
630 1 33 LEU QD 1 34 GLU HA . . 5.440 4.696 4.443 5.096 . 0 0 "[ . 1 . 2]" 1
631 1 33 LEU QD 1 38 MET H . . 4.890 2.757 2.451 3.399 . 0 0 "[ . 1 . 2]" 1
632 1 33 LEU QD 1 38 MET HA . . 3.130 1.947 1.895 2.138 . 0 0 "[ . 1 . 2]" 1
633 1 33 LEU QD 1 39 GLN H . . 4.190 4.035 3.965 4.250 0.060 1 0 "[ . 1 . 2]" 1
634 1 33 LEU QD 1 41 PRO QD . . 5.280 4.994 4.894 5.119 . 0 0 "[ . 1 . 2]" 1
635 1 34 GLU HA 1 34 GLU QG . . 3.480 2.230 2.145 2.309 . 0 0 "[ . 1 . 2]" 1
636 1 34 GLU QG 1 35 ALA H . . 4.730 4.054 3.878 4.311 . 0 0 "[ . 1 . 2]" 1
637 1 34 GLU QG 1 35 ALA HA . . 5.030 4.464 4.205 5.009 . 0 0 "[ . 1 . 2]" 1
638 1 34 GLU QG 1 37 GLY HA2 . . 5.260 4.929 4.876 5.136 . 0 0 "[ . 1 . 2]" 1
639 1 37 GLY H 1 38 MET QG . . 5.250 4.741 4.639 5.296 0.046 17 0 "[ . 1 . 2]" 1
640 1 38 MET H 1 38 MET QG . . 4.830 2.726 2.536 3.404 . 0 0 "[ . 1 . 2]" 1
641 1 38 MET QG 1 39 GLN H . . 4.970 4.318 3.800 4.410 . 0 0 "[ . 1 . 2]" 1
642 1 43 CYS H 1 43 CYS QB . . 3.590 2.074 2.045 2.259 . 0 0 "[ . 1 . 2]" 1
643 1 43 CYS QB 1 44 GLN H . . 3.640 3.175 2.875 3.394 . 0 0 "[ . 1 . 2]" 1
644 1 43 CYS QB 1 44 GLN QB . . 5.320 4.724 4.096 5.015 . 0 0 "[ . 1 . 2]" 1
645 1 43 CYS QB 1 44 GLN QG . . 4.240 3.967 3.445 4.417 0.177 11 0 "[ . 1 . 2]" 1
646 1 43 CYS QB 1 45 ALA H . . 5.340 4.801 4.481 5.052 . 0 0 "[ . 1 . 2]" 1
647 1 44 GLN H 1 44 GLN QE . . 4.940 4.461 3.274 4.895 . 0 0 "[ . 1 . 2]" 1
648 1 47 TRP H 1 47 TRP QB . . 3.380 2.343 2.109 2.883 . 0 0 "[ . 1 . 2]" 1
649 1 47 TRP QB 1 48 PRO QD . . 4.150 2.064 1.864 3.565 . 0 0 "[ . 1 . 2]" 1
650 1 48 PRO QB 1 49 LEU H . . 3.490 3.333 2.561 3.552 0.062 2 0 "[ . 1 . 2]" 1
651 1 49 LEU QB 1 49 LEU QD . . 2.750 1.796 1.711 1.887 . 0 0 "[ . 1 . 2]" 1
652 1 49 LEU QB 1 50 GLY QA . . 4.650 3.661 3.403 4.576 . 0 0 "[ . 1 . 2]" 1
653 1 49 LEU QD 1 50 GLY H . . 4.740 3.341 2.322 4.263 . 0 0 "[ . 1 . 2]" 1
654 1 50 GLY QA 1 51 ALA H . . 3.090 2.492 2.142 2.915 . 0 0 "[ . 1 . 2]" 1
655 1 50 GLY QA 1 51 ALA MB . . 4.950 3.750 3.502 4.072 . 0 0 "[ . 1 . 2]" 1
656 1 50 GLY QA 1 52 ASP H . . 4.930 4.073 2.983 5.011 0.081 19 0 "[ . 1 . 2]" 1
657 1 55 ALA HA 1 56 LEU QD . . 3.690 3.288 3.172 3.750 0.060 8 0 "[ . 1 . 2]" 1
658 1 55 ALA MB 1 56 LEU QD . . 3.630 3.515 2.528 3.949 0.319 13 0 "[ . 1 . 2]" 1
659 1 25 LEU HA 1 47 TRP HE1 . . 6.000 5.949 5.147 6.104 0.104 2 0 "[ . 1 . 2]" 1
660 1 24 CYS HB3 1 49 LEU MD2 . . 5.000 4.904 2.983 5.335 0.335 11 0 "[ . 1 . 2]" 1
661 1 16 ALA H 1 55 ALA MB . . 5.500 5.546 5.499 5.606 0.106 7 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 27
_Distance_constraint_stats_list.Viol_count 208
_Distance_constraint_stats_list.Viol_total 344.003
_Distance_constraint_stats_list.Viol_max 0.249
_Distance_constraint_stats_list.Viol_rms 0.0563
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0319
_Distance_constraint_stats_list.Viol_average_violations_only 0.0827
_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 9 CYS 5.261 0.214 8 0 "[ . 1 . 2]"
1 12 CYS 5.848 0.214 8 0 "[ . 1 . 2]"
1 24 CYS 6.158 0.249 12 0 "[ . 1 . 2]"
1 26 HIS 5.839 0.249 12 0 "[ . 1 . 2]"
1 29 CYS 2.514 0.156 1 0 "[ . 1 . 2]"
1 32 CYS 1.837 0.152 8 0 "[ . 1 . 2]"
1 40 CYS 2.182 0.165 16 0 "[ . 1 . 2]"
1 43 CYS 1.244 0.141 19 0 "[ . 1 . 2]"
2 1 ZN 0.159 0.029 18 0 "[ . 1 . 2]"
3 1 ZN 3.358 0.129 16 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 9 CYS SG 2 1 ZN ZN . . 2.600 2.385 2.281 2.614 0.014 18 0 "[ . 1 . 2]" 2
2 1 12 CYS SG 2 1 ZN ZN . . 2.600 2.596 2.563 2.608 0.008 6 0 "[ . 1 . 2]" 2
3 1 29 CYS SG 2 1 ZN ZN . . 2.600 2.073 1.802 2.236 . 0 0 "[ . 1 . 2]" 2
4 1 32 CYS SG 2 1 ZN ZN . . 2.600 2.264 2.162 2.493 . 0 0 "[ . 1 . 2]" 2
5 1 9 CYS CB 2 1 ZN ZN . . 3.500 3.503 3.484 3.529 0.029 18 0 "[ . 1 . 2]" 2
6 1 12 CYS CB 2 1 ZN ZN . . 3.500 3.268 3.250 3.288 . 0 0 "[ . 1 . 2]" 2
7 1 29 CYS CB 2 1 ZN ZN . . 3.500 3.345 3.047 3.483 . 0 0 "[ . 1 . 2]" 2
8 1 32 CYS CB 2 1 ZN ZN . . 3.500 3.155 3.103 3.260 . 0 0 "[ . 1 . 2]" 2
9 1 24 CYS SG 3 1 ZN ZN . . 2.600 2.658 2.595 2.715 0.115 16 0 "[ . 1 . 2]" 2
10 1 40 CYS SG 3 1 ZN ZN . . 2.600 2.343 2.067 2.686 0.086 16 0 "[ . 1 . 2]" 2
11 1 43 CYS SG 3 1 ZN ZN . . 2.600 1.796 1.432 2.150 . 0 0 "[ . 1 . 2]" 2
12 1 26 HIS NE2 3 1 ZN ZN . . 2.400 2.468 2.401 2.529 0.129 16 0 "[ . 1 . 2]" 2
13 1 24 CYS CB 3 1 ZN ZN . . 3.500 2.996 2.912 3.369 . 0 0 "[ . 1 . 2]" 2
14 1 40 CYS CB 3 1 ZN ZN . . 3.500 3.535 3.467 3.566 0.066 3 0 "[ . 1 . 2]" 2
15 1 43 CYS CB 3 1 ZN ZN . . 3.500 2.892 2.792 3.144 . 0 0 "[ . 1 . 2]" 2
16 1 40 CYS SG 1 43 CYS SG . . 3.850 3.653 3.541 3.921 0.071 18 0 "[ . 1 . 2]" 2
17 1 24 CYS SG 1 43 CYS SG . . 3.850 3.899 3.714 3.991 0.141 19 0 "[ . 1 . 2]" 2
18 1 24 CYS SG 1 40 CYS SG . . 3.850 3.685 3.541 3.956 0.106 15 0 "[ . 1 . 2]" 2
19 1 26 HIS NE2 1 43 CYS SG . . 3.850 3.430 3.262 3.864 0.014 11 0 "[ . 1 . 2]" 2
20 1 26 HIS NE2 1 40 CYS SG . . 3.850 3.797 3.388 4.015 0.165 16 0 "[ . 1 . 2]" 2
21 1 24 CYS SG 1 26 HIS NE2 . . 3.850 4.026 3.831 4.099 0.249 12 0 "[ . 1 . 2]" 2
22 1 29 CYS SG 1 32 CYS SG . . 3.850 3.523 3.501 3.545 . 0 0 "[ . 1 . 2]" 2
23 1 9 CYS SG 1 29 CYS SG . . 3.850 3.709 3.600 3.854 0.004 18 0 "[ . 1 . 2]" 2
24 1 12 CYS SG 1 29 CYS SG . . 3.850 3.976 3.947 4.006 0.156 1 0 "[ . 1 . 2]" 2
25 1 9 CYS SG 1 32 CYS SG . . 3.850 3.942 3.883 4.002 0.152 8 0 "[ . 1 . 2]" 2
26 1 12 CYS SG 1 32 CYS SG . . 3.850 3.544 3.522 3.563 . 0 0 "[ . 1 . 2]" 2
27 1 9 CYS SG 1 12 CYS SG . . 3.850 4.015 3.979 4.064 0.214 8 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 11
_Distance_constraint_stats_list.Viol_count 60
_Distance_constraint_stats_list.Viol_total 114.113
_Distance_constraint_stats_list.Viol_max 0.255
_Distance_constraint_stats_list.Viol_rms 0.0601
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0259
_Distance_constraint_stats_list.Viol_average_violations_only 0.0951
_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 20 LYS 3.975 0.255 19 0 "[ . 1 . 2]"
1 28 LEU 3.975 0.255 19 0 "[ . 1 . 2]"
1 30 SER 1.710 0.090 8 0 "[ . 1 . 2]"
1 31 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 GLU 1.710 0.090 8 0 "[ . 1 . 2]"
1 35 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 PRO 0.021 0.021 11 0 "[ . 1 . 2]"
1 44 GLN 0.021 0.021 11 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 20 LYS O 1 28 LEU H . . 2.400 2.357 2.136 2.466 0.066 19 0 "[ . 1 . 2]" 3
2 1 20 LYS O 1 28 LEU N . . 3.130 3.322 3.095 3.385 0.255 19 0 "[ . 1 . 2]" 3
3 1 20 LYS H 1 28 LEU O . . 2.400 2.218 2.101 2.394 . 0 0 "[ . 1 . 2]" 3
4 1 20 LYS N 1 28 LEU O . . 3.130 3.039 2.964 3.120 . 0 0 "[ . 1 . 2]" 3
5 1 30 SER O 1 34 GLU H . . 2.220 2.247 2.206 2.282 0.062 8 0 "[ . 1 . 2]" 3
6 1 30 SER O 1 34 GLU N . . 3.130 3.186 3.144 3.220 0.090 8 0 "[ . 1 . 2]" 3
7 1 31 GLY O 1 35 ALA H . . 2.400 1.917 1.841 1.963 . 0 0 "[ . 1 . 2]" 3
8 1 31 GLY O 1 35 ALA N . . 3.130 2.815 2.729 2.862 . 0 0 "[ . 1 . 2]" 3
9 1 32 CYS O 1 36 SER H . . 2.400 1.934 1.850 2.072 . 0 0 "[ . 1 . 2]" 3
10 1 32 CYS O 1 36 SER N . . 3.130 2.691 2.619 2.743 . 0 0 "[ . 1 . 2]" 3
11 1 41 PRO O 1 44 GLN H . . 2.400 2.130 1.842 2.421 0.021 11 0 "[ . 1 . 2]" 3
stop_
save_
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