NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
384885 |
1kqi   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1kqi
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 435
_Distance_constraint_stats_list.Viol_count 891
_Distance_constraint_stats_list.Viol_total 1011.759
_Distance_constraint_stats_list.Viol_max 0.202
_Distance_constraint_stats_list.Viol_rms 0.0222
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0058
_Distance_constraint_stats_list.Viol_average_violations_only 0.0568
_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 LYS 1.100 0.191 12 0 "[ . 1 . 2]"
1 2 CYS 5.799 0.191 12 0 "[ . 1 . 2]"
1 3 LEU 5.747 0.133 15 0 "[ . 1 . 2]"
1 4 ALA 0.420 0.093 18 0 "[ . 1 . 2]"
1 5 GLU 2.300 0.138 5 0 "[ . 1 . 2]"
1 6 ALA 4.393 0.138 11 0 "[ . 1 . 2]"
1 7 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 ASP 0.218 0.113 15 0 "[ . 1 . 2]"
1 9 CYS 2.561 0.202 14 0 "[ . 1 . 2]"
1 10 SER 2.855 0.202 14 0 "[ . 1 . 2]"
1 11 PRO 2.046 0.181 20 0 "[ . 1 . 2]"
1 12 TRP 0.098 0.015 9 0 "[ . 1 . 2]"
1 13 SER 1.476 0.181 20 0 "[ . 1 . 2]"
1 14 GLY 0.181 0.109 3 0 "[ . 1 . 2]"
1 15 ASP 2.907 0.179 14 0 "[ . 1 . 2]"
1 16 SER 4.024 0.183 10 0 "[ . 1 . 2]"
1 17 CYS 4.232 0.142 17 0 "[ . 1 . 2]"
1 18 CYS 4.507 0.181 2 0 "[ . 1 . 2]"
1 19 LYS 4.755 0.181 2 0 "[ . 1 . 2]"
1 20 PRO 1.314 0.155 17 0 "[ . 1 . 2]"
1 21 TYR 7.373 0.189 18 0 "[ . 1 . 2]"
1 22 LEU 2.104 0.115 2 0 "[ . 1 . 2]"
1 23 CYS 2.102 0.147 16 0 "[ . 1 . 2]"
1 24 SER 2.445 0.148 13 0 "[ . 1 . 2]"
1 25 CYS 0.832 0.130 9 0 "[ . 1 . 2]"
1 26 ILE 3.499 0.147 10 0 "[ . 1 . 2]"
1 27 PHE 4.039 0.147 10 0 "[ . 1 . 2]"
1 28 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 TYR 2.699 0.119 13 0 "[ . 1 . 2]"
1 30 PRO 0.720 0.081 10 0 "[ . 1 . 2]"
1 31 CYS 0.773 0.130 9 0 "[ . 1 . 2]"
1 32 SER 1.894 0.168 20 0 "[ . 1 . 2]"
1 33 CYS 7.014 0.189 18 0 "[ . 1 . 2]"
1 34 ARG 3.954 0.168 20 0 "[ . 1 . 2]"
1 35 PRO 3.482 0.098 17 0 "[ . 1 . 2]"
1 36 LYS 2.234 0.120 17 0 "[ . 1 . 2]"
1 37 GLY 1.151 0.115 2 0 "[ . 1 . 2]"
1 38 TRP 3.929 0.140 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 1 LYS HA 1 2 CYS H 2.210 . 2.620 2.387 2.181 2.811 0.191 12 0 "[ . 1 . 2]" 1
2 1 1 LYS HA 1 2 CYS HA 3.140 . 4.480 4.443 4.298 4.593 0.113 12 0 "[ . 1 . 2]" 1
3 1 1 LYS HA 1 2 CYS QB 3.390 . 4.980 4.370 4.150 4.606 . 0 0 "[ . 1 . 2]" 1
4 1 1 LYS QB 1 2 CYS H 3.530 . 5.260 3.047 1.783 3.986 0.017 6 0 "[ . 1 . 2]" 1
5 1 1 LYS QB 1 2 CYS HA 3.900 . 6.000 4.264 3.761 4.775 . 0 0 "[ . 1 . 2]" 1
6 1 1 LYS QG 1 2 CYS H 4.090 . 6.380 3.224 1.716 4.749 0.084 14 0 "[ . 1 . 2]" 1
7 1 1 LYS QD 1 2 CYS H 3.965 . 6.130 4.121 1.785 5.655 0.015 15 0 "[ . 1 . 2]" 1
8 1 2 CYS H 1 3 LEU H 3.245 . 4.690 4.330 4.231 4.535 . 0 0 "[ . 1 . 2]" 1
9 1 2 CYS H 1 3 LEU QD 4.715 . 7.630 4.850 4.479 5.377 . 0 0 "[ . 1 . 2]" 1
10 1 2 CYS HA 1 3 LEU H 2.395 . 2.990 2.261 2.146 2.340 . 0 0 "[ . 1 . 2]" 1
11 1 2 CYS HA 1 3 LEU HA 3.045 . 4.290 4.285 4.250 4.311 0.021 14 0 "[ . 1 . 2]" 1
12 1 2 CYS HA 1 3 LEU HB2 3.700 . 5.600 4.650 4.512 4.805 . 0 0 "[ . 1 . 2]" 1
13 1 2 CYS HA 1 3 LEU HB3 3.700 . 5.600 5.623 5.543 5.689 0.089 10 0 "[ . 1 . 2]" 1
14 1 2 CYS HA 1 3 LEU QB 3.565 . 5.330 4.439 4.325 4.563 . 0 0 "[ . 1 . 2]" 1
15 1 2 CYS HA 1 3 LEU HG 3.555 . 5.310 3.563 3.423 3.667 . 0 0 "[ . 1 . 2]" 1
16 1 2 CYS HA 1 3 LEU QD 4.715 . 7.630 3.966 3.853 4.056 . 0 0 "[ . 1 . 2]" 1
17 1 2 CYS HB2 1 3 LEU H 2.765 . 3.730 2.581 2.449 2.713 . 0 0 "[ . 1 . 2]" 1
18 1 2 CYS HB2 1 3 LEU HB2 4.525 . 7.250 4.609 4.405 4.723 . 0 0 "[ . 1 . 2]" 1
19 1 2 CYS HB2 1 3 LEU HB3 4.525 . 7.250 5.856 5.700 5.943 . 0 0 "[ . 1 . 2]" 1
20 1 2 CYS HB2 1 3 LEU QD 4.715 . 7.630 4.921 4.818 5.044 . 0 0 "[ . 1 . 2]" 1
21 1 2 CYS HB3 1 3 LEU H 2.765 . 3.730 3.796 3.690 3.854 0.124 15 0 "[ . 1 . 2]" 1
22 1 2 CYS HB3 1 3 LEU HB2 4.525 . 7.250 6.099 5.933 6.201 . 0 0 "[ . 1 . 2]" 1
23 1 2 CYS HB3 1 3 LEU HB3 4.525 . 7.250 7.280 7.175 7.336 0.086 14 0 "[ . 1 . 2]" 1
24 1 2 CYS HB3 1 3 LEU QD 4.715 . 7.630 5.623 5.560 5.709 . 0 0 "[ . 1 . 2]" 1
25 1 2 CYS QB 1 3 LEU H 2.630 . 3.460 2.540 2.415 2.662 . 0 0 "[ . 1 . 2]" 1
26 1 2 CYS QB 1 3 LEU QB 3.930 . 6.060 4.313 4.148 4.406 . 0 0 "[ . 1 . 2]" 1
27 1 2 CYS QB 1 3 LEU HG 3.575 . 5.350 4.577 4.429 4.734 . 0 0 "[ . 1 . 2]" 1
28 1 2 CYS QB 1 3 LEU QD 4.615 . 7.430 4.626 4.549 4.727 . 0 0 "[ . 1 . 2]" 1
29 1 3 LEU H 1 4 ALA H 3.650 . 5.500 4.522 4.459 4.578 . 0 0 "[ . 1 . 2]" 1
30 1 3 LEU HA 1 4 ALA H 2.145 . 2.490 2.180 2.153 2.211 . 0 0 "[ . 1 . 2]" 1
31 1 3 LEU QB 1 4 ALA H 3.280 . 4.760 3.163 2.992 3.351 . 0 0 "[ . 1 . 2]" 1
32 1 3 LEU QD 1 4 ALA H 4.265 . 6.730 3.485 3.289 3.656 . 0 0 "[ . 1 . 2]" 1
33 1 4 ALA H 1 5 GLU H 3.060 . 4.720 4.415 4.269 4.535 . 0 0 "[ . 1 . 2]" 1
34 1 4 ALA HA 1 5 GLU H 2.270 . 2.740 2.737 2.566 2.833 0.093 18 0 "[ . 1 . 2]" 1
35 1 4 ALA MB 1 5 GLU H 2.940 . 4.080 1.922 1.792 2.228 0.008 12 0 "[ . 1 . 2]" 1
36 1 5 GLU H 1 6 ALA H 3.110 . 4.420 4.498 4.477 4.522 0.102 5 0 "[ . 1 . 2]" 1
37 1 5 GLU HA 1 6 ALA H 2.225 . 2.650 2.087 2.051 2.118 . 0 0 "[ . 1 . 2]" 1
38 1 5 GLU HB2 1 6 ALA H 3.075 . 4.350 3.370 2.882 4.134 . 0 0 "[ . 1 . 2]" 1
39 1 5 GLU HB3 1 6 ALA H 3.075 . 4.350 3.930 3.100 4.281 . 0 0 "[ . 1 . 2]" 1
40 1 5 GLU QB 1 6 ALA H 2.910 . 4.020 3.142 2.802 3.716 . 0 0 "[ . 1 . 2]" 1
41 1 5 GLU QG 1 6 ALA H 4.090 . 6.380 3.945 2.591 4.387 . 0 0 "[ . 1 . 2]" 1
42 1 6 ALA H 1 7 ALA H 2.750 . 3.700 2.613 2.460 2.773 . 0 0 "[ . 1 . 2]" 1
43 1 6 ALA H 1 7 ALA MB 4.165 . 6.530 4.204 4.105 4.326 . 0 0 "[ . 1 . 2]" 1
44 1 6 ALA MB 1 7 ALA HA 3.825 . 5.850 4.137 4.073 4.197 . 0 0 "[ . 1 . 2]" 1
45 1 7 ALA H 1 8 ASP H 3.540 . 5.280 4.420 4.245 4.536 . 0 0 "[ . 1 . 2]" 1
46 1 7 ALA HA 1 8 ASP H 2.100 . 2.400 2.169 2.136 2.224 . 0 0 "[ . 1 . 2]" 1
47 1 7 ALA HA 1 8 ASP QB 4.090 . 6.380 4.289 4.037 4.518 . 0 0 "[ . 1 . 2]" 1
48 1 7 ALA MB 1 8 ASP H 3.065 . 4.330 3.105 2.957 3.277 . 0 0 "[ . 1 . 2]" 1
49 1 7 ALA MB 1 8 ASP HA 4.165 . 6.530 4.502 4.429 4.602 . 0 0 "[ . 1 . 2]" 1
50 1 8 ASP H 1 9 CYS H 3.465 . 5.130 4.602 4.540 4.645 . 0 0 "[ . 1 . 2]" 1
51 1 8 ASP HA 1 9 CYS H 2.270 . 2.740 2.197 2.103 2.282 . 0 0 "[ . 1 . 2]" 1
52 1 8 ASP HB2 1 9 CYS H 3.170 . 4.540 3.657 2.778 4.381 . 0 0 "[ . 1 . 2]" 1
53 1 8 ASP HB3 1 9 CYS H 3.170 . 4.540 3.842 3.158 4.127 . 0 0 "[ . 1 . 2]" 1
54 1 8 ASP QB 1 9 CYS H 2.930 . 4.060 3.193 2.725 3.698 . 0 0 "[ . 1 . 2]" 1
55 1 9 CYS H 1 10 SER H 3.650 . 5.500 4.465 4.322 4.599 . 0 0 "[ . 1 . 2]" 1
56 1 9 CYS HA 1 10 SER H 2.520 . 3.240 2.354 2.122 2.688 . 0 0 "[ . 1 . 2]" 1
57 1 9 CYS HB2 1 10 SER H 2.610 . 3.420 2.806 1.834 3.564 0.144 10 0 "[ . 1 . 2]" 1
58 1 9 CYS HB3 1 10 SER H 2.610 . 3.420 3.232 2.474 3.622 0.202 14 0 "[ . 1 . 2]" 1
59 1 9 CYS QB 1 10 SER H 2.445 . 3.090 2.436 1.827 2.938 . 0 0 "[ . 1 . 2]" 1
60 1 10 SER H 1 11 PRO HD2 3.650 . 5.500 4.808 4.622 5.370 . 0 0 "[ . 1 . 2]" 1
61 1 10 SER H 1 11 PRO HD3 3.650 . 5.500 4.740 4.028 4.931 . 0 0 "[ . 1 . 2]" 1
62 1 10 SER HA 1 11 PRO HB2 3.920 . 6.040 5.435 4.995 5.519 . 0 0 "[ . 1 . 2]" 1
63 1 10 SER HA 1 11 PRO HG2 3.450 . 5.100 4.250 4.155 4.468 . 0 0 "[ . 1 . 2]" 1
64 1 10 SER HA 1 11 PRO HG3 3.075 . 4.350 4.312 3.948 4.450 0.100 7 0 "[ . 1 . 2]" 1
65 1 10 SER HA 1 11 PRO HD2 2.270 . 2.740 2.135 1.956 2.781 0.041 9 0 "[ . 1 . 2]" 1
66 1 10 SER HA 1 11 PRO HD3 2.180 . 2.560 2.306 1.789 2.511 0.011 3 0 "[ . 1 . 2]" 1
67 1 10 SER QB 1 11 PRO HD2 4.090 . 6.380 2.803 2.281 3.611 . 0 0 "[ . 1 . 2]" 1
68 1 11 PRO HB2 1 12 TRP HA 3.385 . 4.970 4.101 3.932 4.493 . 0 0 "[ . 1 . 2]" 1
69 1 11 PRO HB2 1 12 TRP HE3 3.650 . 5.500 3.886 2.602 4.731 . 0 0 "[ . 1 . 2]" 1
70 1 11 PRO HB3 1 12 TRP HE3 3.650 . 5.500 5.106 4.260 5.513 0.013 19 0 "[ . 1 . 2]" 1
71 1 11 PRO HG2 1 12 TRP HE3 3.650 . 5.500 2.608 2.250 3.726 . 0 0 "[ . 1 . 2]" 1
72 1 11 PRO HG3 1 12 TRP H 3.650 . 5.500 3.846 3.560 4.551 . 0 0 "[ . 1 . 2]" 1
73 1 11 PRO HG3 1 12 TRP HE3 3.650 . 5.500 4.049 3.700 5.112 . 0 0 "[ . 1 . 2]" 1
74 1 11 PRO HD2 1 12 TRP H 3.510 . 5.220 2.962 2.095 3.308 . 0 0 "[ . 1 . 2]" 1
75 1 11 PRO HD2 1 12 TRP HE3 3.650 . 5.500 3.645 1.942 4.731 . 0 0 "[ . 1 . 2]" 1
76 1 11 PRO HD3 1 12 TRP H 3.650 . 5.500 4.033 3.685 4.207 . 0 0 "[ . 1 . 2]" 1
77 1 11 PRO HD3 1 12 TRP HE3 3.650 . 5.500 4.977 3.669 5.515 0.015 9 0 "[ . 1 . 2]" 1
78 1 12 TRP H 1 13 SER H 2.640 . 3.480 2.382 1.788 2.629 0.012 9 0 "[ . 1 . 2]" 1
79 1 12 TRP H 1 13 SER QB 3.885 . 5.970 4.733 4.028 5.403 . 0 0 "[ . 1 . 2]" 1
80 1 12 TRP HB2 1 13 SER H 3.075 . 4.350 2.469 2.219 3.186 . 0 0 "[ . 1 . 2]" 1
81 1 12 TRP HB3 1 13 SER H 3.075 . 4.350 3.538 3.348 3.970 . 0 0 "[ . 1 . 2]" 1
82 1 12 TRP HE3 1 13 SER QB 4.090 . 6.380 5.438 4.450 6.327 . 0 0 "[ . 1 . 2]" 1
83 1 13 SER H 1 14 GLY H 3.170 . 4.540 4.029 3.393 4.381 . 0 0 "[ . 1 . 2]" 1
84 1 13 SER HA 1 14 GLY H 2.350 . 2.900 2.371 2.157 2.829 . 0 0 "[ . 1 . 2]" 1
85 1 13 SER QB 1 14 GLY H 3.080 . 4.360 3.434 1.970 4.061 . 0 0 "[ . 1 . 2]" 1
86 1 14 GLY HA3 1 15 ASP H 2.350 . 3.000 2.494 2.172 3.109 0.109 3 0 "[ . 1 . 2]" 1
87 1 14 GLY HA2 1 15 ASP H 2.350 . 3.000 2.694 2.077 3.045 0.045 1 0 "[ . 1 . 2]" 1
88 1 14 GLY QA 1 15 ASP H 2.250 . 2.800 2.180 2.048 2.251 . 0 0 "[ . 1 . 2]" 1
89 1 15 ASP H 1 16 SER H 3.015 . 5.230 4.565 4.268 4.636 . 0 0 "[ . 1 . 2]" 1
90 1 15 ASP HA 1 16 SER H 2.225 . 2.650 2.271 2.162 2.637 . 0 0 "[ . 1 . 2]" 1
91 1 15 ASP HB2 1 16 SER H 2.720 . 3.940 4.005 3.759 4.119 0.179 14 0 "[ . 1 . 2]" 1
92 1 15 ASP HB3 1 16 SER H 2.720 . 3.640 2.851 2.454 3.612 . 0 0 "[ . 1 . 2]" 1
93 1 15 ASP QB 1 16 SER H 2.575 . 3.350 2.787 2.426 3.362 0.012 13 0 "[ . 1 . 2]" 1
94 1 16 SER H 1 17 CYS H 2.890 . 4.580 4.574 4.524 4.596 0.016 5 0 "[ . 1 . 2]" 1
95 1 16 SER H 1 17 CYS HA 3.650 . 5.500 5.404 5.270 5.538 0.038 15 0 "[ . 1 . 2]" 1
96 1 16 SER HA 1 17 CYS H 2.395 . 2.990 2.286 2.213 2.356 . 0 0 "[ . 1 . 2]" 1
97 1 16 SER HB2 1 17 CYS H 2.640 . 3.680 3.748 3.677 3.822 0.142 17 0 "[ . 1 . 2]" 1
98 1 16 SER HB3 1 17 CYS H 2.565 . 3.330 2.847 2.679 3.019 . 0 0 "[ . 1 . 2]" 1
99 1 17 CYS H 1 18 CYS H 3.280 . 4.760 4.613 4.598 4.636 . 0 0 "[ . 1 . 2]" 1
100 1 17 CYS HA 1 18 CYS H 2.315 . 2.830 2.237 2.212 2.263 . 0 0 "[ . 1 . 2]" 1
101 1 17 CYS HB2 1 18 CYS H 2.860 . 3.920 3.885 3.736 3.952 0.032 9 0 "[ . 1 . 2]" 1
102 1 17 CYS HB3 1 18 CYS H 2.795 . 3.790 2.982 2.918 3.086 . 0 0 "[ . 1 . 2]" 1
103 1 18 CYS H 1 19 LYS H 3.325 . 4.850 4.595 4.579 4.613 . 0 0 "[ . 1 . 2]" 1
104 1 18 CYS HA 1 19 LYS H 2.225 . 2.650 2.235 2.206 2.260 . 0 0 "[ . 1 . 2]" 1
105 1 18 CYS HA 1 19 LYS HB2 3.650 . 5.500 5.515 4.866 5.681 0.181 2 0 "[ . 1 . 2]" 1
106 1 18 CYS HA 1 19 LYS HB3 3.650 . 5.500 4.753 4.362 5.661 0.161 4 0 "[ . 1 . 2]" 1
107 1 18 CYS HA 1 19 LYS QD 4.090 . 6.380 4.438 2.850 5.818 . 0 0 "[ . 1 . 2]" 1
108 1 18 CYS HB2 1 19 LYS H 3.200 . 4.600 3.878 3.758 3.999 . 0 0 "[ . 1 . 2]" 1
109 1 18 CYS HB3 1 19 LYS H 2.595 . 3.390 2.867 2.768 2.973 . 0 0 "[ . 1 . 2]" 1
110 1 18 CYS HB3 1 19 LYS QB 4.090 . 6.380 5.066 4.858 5.200 . 0 0 "[ . 1 . 2]" 1
111 1 18 CYS HB3 1 19 LYS QD 4.090 . 6.380 4.961 3.217 6.428 0.048 8 0 "[ . 1 . 2]" 1
112 1 19 LYS H 1 20 PRO HA 3.060 . 4.720 4.524 4.472 4.565 . 0 0 "[ . 1 . 2]" 1
113 1 19 LYS HA 1 20 PRO HA 2.115 . 2.430 1.872 1.805 2.039 . 0 0 "[ . 1 . 2]" 1
114 1 19 LYS HA 1 20 PRO HB2 3.245 . 4.690 4.425 4.375 4.499 . 0 0 "[ . 1 . 2]" 1
115 1 19 LYS HA 1 20 PRO HB3 3.245 . 4.690 4.025 3.922 4.216 . 0 0 "[ . 1 . 2]" 1
116 1 19 LYS HA 1 20 PRO QB 3.135 . 4.470 3.734 3.664 3.868 . 0 0 "[ . 1 . 2]" 1
117 1 19 LYS HA 1 20 PRO HG2 3.650 . 5.500 5.269 5.228 5.298 . 0 0 "[ . 1 . 2]" 1
118 1 19 LYS HB2 1 20 PRO HA 2.440 . 3.280 2.608 2.180 3.435 0.155 17 0 "[ . 1 . 2]" 1
119 1 19 LYS HB3 1 20 PRO HA 2.440 . 3.280 3.052 1.949 3.426 0.146 1 0 "[ . 1 . 2]" 1
120 1 19 LYS QB 1 20 PRO HA 2.300 . 3.000 2.281 1.937 2.625 . 0 0 "[ . 1 . 2]" 1
121 1 19 LYS QG 1 20 PRO HA 4.090 . 6.380 3.940 3.447 4.456 . 0 0 "[ . 1 . 2]" 1
122 1 19 LYS QD 1 20 PRO HA 3.870 . 5.940 4.550 2.927 5.063 . 0 0 "[ . 1 . 2]" 1
123 1 20 PRO HA 1 21 TYR H 2.625 . 3.450 2.981 2.806 3.080 . 0 0 "[ . 1 . 2]" 1
124 1 20 PRO HB2 1 21 TYR H 3.185 . 4.570 4.358 4.303 4.397 . 0 0 "[ . 1 . 2]" 1
125 1 20 PRO QB 1 21 TYR H 3.055 . 4.310 4.015 3.971 4.044 . 0 0 "[ . 1 . 2]" 1
126 1 20 PRO HG3 1 21 TYR H 3.650 . 5.500 5.202 5.030 5.453 . 0 0 "[ . 1 . 2]" 1
127 1 20 PRO HD2 1 21 TYR H 3.650 . 5.500 3.175 2.924 3.653 . 0 0 "[ . 1 . 2]" 1
128 1 20 PRO HD3 1 21 TYR H 3.650 . 5.500 4.231 4.033 4.587 . 0 0 "[ . 1 . 2]" 1
129 1 21 TYR H 1 22 LEU H 3.635 . 5.470 4.584 4.458 4.635 . 0 0 "[ . 1 . 2]" 1
130 1 21 TYR HA 1 22 LEU H 2.595 . 3.390 2.334 2.174 2.812 . 0 0 "[ . 1 . 2]" 1
131 1 21 TYR HA 1 22 LEU HB2 3.075 . 4.350 4.262 4.135 4.349 . 0 0 "[ . 1 . 2]" 1
132 1 21 TYR HA 1 22 LEU HB3 3.075 . 4.350 4.395 4.372 4.421 0.071 2 0 "[ . 1 . 2]" 1
133 1 21 TYR HA 1 22 LEU QD 4.715 . 7.630 5.029 4.969 5.065 . 0 0 "[ . 1 . 2]" 1
134 1 21 TYR HB2 1 22 LEU H 2.795 . 3.790 3.590 2.765 3.854 0.064 9 0 "[ . 1 . 2]" 1
135 1 21 TYR HB3 1 22 LEU H 2.795 . 3.790 2.560 1.921 2.875 . 0 0 "[ . 1 . 2]" 1
136 1 21 TYR QB 1 22 LEU H 2.715 . 3.630 2.506 1.888 2.796 . 0 0 "[ . 1 . 2]" 1
137 1 21 TYR QB 1 22 LEU HA 3.545 . 5.290 4.104 3.917 4.212 . 0 0 "[ . 1 . 2]" 1
138 1 21 TYR QB 1 22 LEU QD 5.155 . 8.510 5.080 4.871 5.176 . 0 0 "[ . 1 . 2]" 1
139 1 22 LEU HA 1 23 CYS H 2.210 . 2.620 2.217 2.160 2.262 . 0 0 "[ . 1 . 2]" 1
140 1 22 LEU QB 1 23 CYS H 2.990 . 4.180 3.658 3.594 3.737 . 0 0 "[ . 1 . 2]" 1
141 1 22 LEU HG 1 23 CYS H 2.705 . 3.610 2.757 2.617 2.951 . 0 0 "[ . 1 . 2]" 1
142 1 22 LEU HG 1 23 CYS QB 4.090 . 6.380 4.007 3.755 4.218 . 0 0 "[ . 1 . 2]" 1
143 1 22 LEU MD1 1 23 CYS H 3.900 . 6.000 2.421 2.183 2.721 . 0 0 "[ . 1 . 2]" 1
144 1 22 LEU MD2 1 23 CYS H 3.900 . 6.000 4.287 4.174 4.458 . 0 0 "[ . 1 . 2]" 1
145 1 22 LEU QD 1 23 CYS H 3.680 . 5.560 2.407 2.177 2.694 . 0 0 "[ . 1 . 2]" 1
146 1 22 LEU QD 1 23 CYS HA 4.715 . 7.630 4.515 4.428 4.646 . 0 0 "[ . 1 . 2]" 1
147 1 23 CYS H 1 24 SER H 3.170 . 4.540 4.403 3.975 4.529 . 0 0 "[ . 1 . 2]" 1
148 1 23 CYS HA 1 24 SER H 2.240 . 2.680 2.137 2.079 2.221 . 0 0 "[ . 1 . 2]" 1
149 1 23 CYS HB2 1 24 SER H 3.075 . 4.350 4.345 4.219 4.496 0.146 4 0 "[ . 1 . 2]" 1
150 1 23 CYS HB3 1 24 SER H 3.075 . 4.350 4.281 4.119 4.440 0.090 4 0 "[ . 1 . 2]" 1
151 1 23 CYS QB 1 24 SER H 2.915 . 4.030 3.841 3.730 3.980 . 0 0 "[ . 1 . 2]" 1
152 1 24 SER HA 1 25 CYS H 2.225 . 2.650 2.173 2.114 2.242 . 0 0 "[ . 1 . 2]" 1
153 1 24 SER HA 1 25 CYS QB 3.205 . 4.610 4.093 3.909 4.499 . 0 0 "[ . 1 . 2]" 1
154 1 24 SER HB2 1 25 CYS H 3.280 . 4.760 3.287 2.947 3.793 . 0 0 "[ . 1 . 2]" 1
155 1 24 SER HB3 1 25 CYS H 3.045 . 4.290 4.140 3.765 4.405 0.115 16 0 "[ . 1 . 2]" 1
156 1 25 CYS H 1 26 ILE H 2.750 . 3.700 3.368 2.762 3.767 0.067 2 0 "[ . 1 . 2]" 1
157 1 25 CYS HA 1 26 ILE H 2.535 . 3.270 2.451 2.177 2.625 . 0 0 "[ . 1 . 2]" 1
158 1 25 CYS HA 1 26 ILE MD 4.165 . 6.530 3.896 2.951 5.898 . 0 0 "[ . 1 . 2]" 1
159 1 25 CYS QB 1 26 ILE H 3.530 . 5.260 3.955 3.875 4.004 . 0 0 "[ . 1 . 2]" 1
160 1 25 CYS QB 1 26 ILE MG 4.600 . 7.400 4.669 4.066 5.035 . 0 0 "[ . 1 . 2]" 1
161 1 26 ILE H 1 27 PHE H 3.200 . 4.600 4.418 4.339 4.490 . 0 0 "[ . 1 . 2]" 1
162 1 26 ILE HA 1 27 PHE H 2.210 . 2.620 2.697 2.646 2.767 0.147 10 0 "[ . 1 . 2]" 1
163 1 26 ILE HA 1 27 PHE QD 4.710 . 7.620 3.132 2.919 3.334 . 0 0 "[ . 1 . 2]" 1
164 1 26 ILE HB 1 27 PHE H 2.625 . 3.450 1.786 1.728 1.883 0.072 17 0 "[ . 1 . 2]" 1
165 1 26 ILE HB 1 27 PHE QD 4.710 . 7.620 3.100 2.748 3.375 . 0 0 "[ . 1 . 2]" 1
166 1 26 ILE HB 1 27 PHE QE 4.710 . 7.620 5.132 4.718 5.420 . 0 0 "[ . 1 . 2]" 1
167 1 26 ILE MG 1 27 PHE H 4.165 . 6.530 3.364 3.214 3.514 . 0 0 "[ . 1 . 2]" 1
168 1 26 ILE MG 1 27 PHE QD 5.225 . 8.650 3.855 3.570 4.117 . 0 0 "[ . 1 . 2]" 1
169 1 26 ILE MG 1 27 PHE QE 5.225 . 8.650 4.903 4.497 5.248 . 0 0 "[ . 1 . 2]" 1
170 1 26 ILE HG12 1 27 PHE H 3.650 . 5.500 3.552 3.240 4.388 . 0 0 "[ . 1 . 2]" 1
171 1 26 ILE HG12 1 27 PHE QD 4.710 . 7.620 5.220 4.976 5.828 . 0 0 "[ . 1 . 2]" 1
172 1 26 ILE HG12 1 27 PHE QE 4.710 . 7.620 7.230 7.015 7.635 0.015 16 0 "[ . 1 . 2]" 1
173 1 26 ILE HG13 1 27 PHE H 3.650 . 5.500 3.557 2.721 3.850 . 0 0 "[ . 1 . 2]" 1
174 1 26 ILE HG13 1 27 PHE QD 4.710 . 7.620 5.198 4.449 5.537 . 0 0 "[ . 1 . 2]" 1
175 1 26 ILE HG13 1 27 PHE QE 4.710 . 7.620 7.247 6.645 7.575 . 0 0 "[ . 1 . 2]" 1
176 1 26 ILE MD 1 27 PHE H 3.545 . 5.290 4.134 3.315 4.432 . 0 0 "[ . 1 . 2]" 1
177 1 26 ILE MD 1 27 PHE QD 5.225 . 8.650 5.274 4.168 5.551 . 0 0 "[ . 1 . 2]" 1
178 1 26 ILE MD 1 27 PHE QE 5.225 . 8.650 6.749 5.853 7.015 . 0 0 "[ . 1 . 2]" 1
179 1 27 PHE H 1 28 PHE H 3.310 . 4.820 2.724 2.475 3.231 . 0 0 "[ . 1 . 2]" 1
180 1 27 PHE HA 1 28 PHE QD 4.710 . 7.620 5.362 4.546 6.467 . 0 0 "[ . 1 . 2]" 1
181 1 27 PHE HB2 1 28 PHE H 3.170 . 4.540 2.313 1.905 2.433 . 0 0 "[ . 1 . 2]" 1
182 1 27 PHE HB2 1 28 PHE QD 4.710 . 7.620 3.690 2.255 5.648 . 0 0 "[ . 1 . 2]" 1
183 1 27 PHE HB3 1 28 PHE QD 4.710 . 7.620 4.170 2.767 5.674 . 0 0 "[ . 1 . 2]" 1
184 1 28 PHE H 1 29 TYR H 2.690 . 3.580 2.630 2.457 3.241 . 0 0 "[ . 1 . 2]" 1
185 1 28 PHE HB2 1 29 TYR H 3.385 . 4.970 3.404 2.671 4.376 . 0 0 "[ . 1 . 2]" 1
186 1 28 PHE HB3 1 29 TYR H 3.385 . 4.970 3.426 2.627 4.684 . 0 0 "[ . 1 . 2]" 1
187 1 28 PHE QB 1 29 TYR H 3.145 . 4.490 2.865 2.585 4.020 . 0 0 "[ . 1 . 2]" 1
188 1 28 PHE QD 1 29 TYR H 4.710 . 7.620 4.241 3.823 4.590 . 0 0 "[ . 1 . 2]" 1
189 1 29 TYR HA 1 30 PRO HG2 3.555 . 5.310 4.342 4.230 4.452 . 0 0 "[ . 1 . 2]" 1
190 1 29 TYR HA 1 30 PRO HG3 3.555 . 5.310 4.229 3.987 4.439 . 0 0 "[ . 1 . 2]" 1
191 1 29 TYR HA 1 30 PRO HD2 2.300 . 2.800 2.344 2.040 2.790 . 0 0 "[ . 1 . 2]" 1
192 1 29 TYR HA 1 30 PRO HD3 2.300 . 2.800 2.113 1.826 2.382 . 0 0 "[ . 1 . 2]" 1
193 1 29 TYR HA 1 30 PRO QD 2.160 . 2.520 1.903 1.798 2.035 0.002 17 0 "[ . 1 . 2]" 1
194 1 29 TYR HB3 1 30 PRO QB 4.075 . 6.350 5.146 4.865 5.405 . 0 0 "[ . 1 . 2]" 1
195 1 29 TYR HB3 1 30 PRO QG 4.090 . 6.380 4.580 3.956 5.326 . 0 0 "[ . 1 . 2]" 1
196 1 29 TYR HB3 1 30 PRO HD2 2.830 . 4.160 3.014 2.560 3.775 . 0 0 "[ . 1 . 2]" 1
197 1 29 TYR HB3 1 30 PRO HD3 2.830 . 4.160 3.981 3.435 4.241 0.081 10 0 "[ . 1 . 2]" 1
198 1 29 TYR HB3 1 30 PRO QD 2.745 . 3.690 2.912 2.530 3.510 . 0 0 "[ . 1 . 2]" 1
199 1 29 TYR HB2 1 30 PRO QB 4.090 . 6.380 6.048 5.790 6.269 . 0 0 "[ . 1 . 2]" 1
200 1 29 TYR HB2 1 30 PRO HD2 3.650 . 5.500 4.375 4.000 4.969 . 0 0 "[ . 1 . 2]" 1
201 1 29 TYR HB2 1 30 PRO HD3 3.650 . 5.500 4.852 4.484 5.087 . 0 0 "[ . 1 . 2]" 1
202 1 29 TYR HB2 1 30 PRO QD 3.450 . 5.100 4.049 3.840 4.331 . 0 0 "[ . 1 . 2]" 1
203 1 29 TYR QD 1 30 PRO HG2 4.720 . 7.640 5.438 4.540 6.479 . 0 0 "[ . 1 . 2]" 1
204 1 29 TYR QD 1 30 PRO HG3 4.720 . 7.640 5.974 5.460 6.517 . 0 0 "[ . 1 . 2]" 1
205 1 30 PRO HA 1 31 CYS H 2.350 . 2.900 2.507 2.152 2.801 . 0 0 "[ . 1 . 2]" 1
206 1 30 PRO HB2 1 31 CYS H 2.815 . 3.830 2.628 1.810 3.843 0.013 12 0 "[ . 1 . 2]" 1
207 1 30 PRO HB3 1 31 CYS H 2.815 . 3.830 3.149 2.579 3.577 . 0 0 "[ . 1 . 2]" 1
208 1 30 PRO QD 1 31 CYS HA 4.090 . 6.380 5.905 5.618 6.079 . 0 0 "[ . 1 . 2]" 1
209 1 31 CYS HA 1 32 SER H 2.505 . 3.210 2.169 2.083 2.375 . 0 0 "[ . 1 . 2]" 1
210 1 31 CYS HB2 1 32 SER H 3.325 . 4.850 4.453 4.383 4.545 . 0 0 "[ . 1 . 2]" 1
211 1 31 CYS HB3 1 32 SER H 3.325 . 4.850 3.821 3.652 4.166 . 0 0 "[ . 1 . 2]" 1
212 1 31 CYS HB3 1 32 SER HA 3.155 . 4.510 4.482 4.338 4.604 0.094 12 0 "[ . 1 . 2]" 1
213 1 32 SER H 1 33 CYS H 3.510 . 5.220 4.283 4.171 4.480 . 0 0 "[ . 1 . 2]" 1
214 1 32 SER HA 1 33 CYS H 2.580 . 3.360 2.212 2.180 2.288 . 0 0 "[ . 1 . 2]" 1
215 1 32 SER HB2 1 33 CYS H 2.935 . 4.070 3.038 2.841 3.276 . 0 0 "[ . 1 . 2]" 1
216 1 32 SER HB3 1 33 CYS H 2.935 . 4.070 3.922 3.826 4.043 . 0 0 "[ . 1 . 2]" 1
217 1 32 SER QB 1 33 CYS H 2.760 . 3.720 2.940 2.770 3.143 . 0 0 "[ . 1 . 2]" 1
218 1 33 CYS HA 1 34 ARG H 2.455 . 3.110 2.093 2.049 2.127 . 0 0 "[ . 1 . 2]" 1
219 1 33 CYS HB3 1 34 ARG H 3.340 . 4.880 3.322 3.180 3.631 . 0 0 "[ . 1 . 2]" 1
220 1 34 ARG HA 1 35 PRO QB 3.935 . 6.070 4.875 4.821 4.929 . 0 0 "[ . 1 . 2]" 1
221 1 34 ARG HA 1 35 PRO HD2 2.315 . 2.830 2.830 2.603 2.928 0.098 17 0 "[ . 1 . 2]" 1
222 1 34 ARG HA 1 35 PRO HD3 2.315 . 2.830 2.304 2.103 2.703 . 0 0 "[ . 1 . 2]" 1
223 1 34 ARG HA 1 35 PRO QD 2.205 . 2.610 2.187 2.054 2.380 . 0 0 "[ . 1 . 2]" 1
224 1 34 ARG HB2 1 35 PRO HD2 3.125 . 4.450 3.323 2.913 3.963 . 0 0 "[ . 1 . 2]" 1
225 1 34 ARG HB2 1 35 PRO HD3 3.125 . 4.450 4.263 3.930 4.508 0.058 16 0 "[ . 1 . 2]" 1
226 1 34 ARG HB3 1 35 PRO HD2 3.125 . 4.450 1.975 1.732 2.338 0.068 12 0 "[ . 1 . 2]" 1
227 1 34 ARG HB3 1 35 PRO HD3 3.125 . 4.450 3.065 2.850 3.328 . 0 0 "[ . 1 . 2]" 1
228 1 34 ARG QB 1 35 PRO QD 2.910 . 4.020 1.932 1.717 2.273 0.083 12 0 "[ . 1 . 2]" 1
229 1 34 ARG HG2 1 35 PRO HD2 3.650 . 5.500 4.654 4.018 5.011 . 0 0 "[ . 1 . 2]" 1
230 1 34 ARG HG2 1 35 PRO HD3 3.650 . 5.500 5.117 4.218 5.593 0.093 20 0 "[ . 1 . 2]" 1
231 1 34 ARG HG3 1 35 PRO HD2 3.650 . 5.500 4.245 2.855 4.878 . 0 0 "[ . 1 . 2]" 1
232 1 34 ARG HG3 1 35 PRO HD3 3.650 . 5.500 5.107 3.318 5.571 0.071 5 0 "[ . 1 . 2]" 1
233 1 34 ARG QG 1 35 PRO QD 3.490 . 5.180 3.671 2.651 3.951 . 0 0 "[ . 1 . 2]" 1
234 1 34 ARG QD 1 35 PRO HD2 3.575 . 5.350 3.685 2.637 4.429 . 0 0 "[ . 1 . 2]" 1
235 1 34 ARG QD 1 35 PRO HD3 3.575 . 5.350 3.842 2.854 5.215 . 0 0 "[ . 1 . 2]" 1
236 1 34 ARG QD 1 35 PRO QD 3.375 . 4.950 3.314 2.433 4.046 . 0 0 "[ . 1 . 2]" 1
237 1 35 PRO HA 1 36 LYS H 2.425 . 3.050 2.288 2.220 2.408 . 0 0 "[ . 1 . 2]" 1
238 1 35 PRO HB2 1 36 LYS H 2.935 . 4.070 3.432 2.723 3.822 . 0 0 "[ . 1 . 2]" 1
239 1 35 PRO HB3 1 36 LYS H 2.935 . 4.070 3.224 2.847 3.546 . 0 0 "[ . 1 . 2]" 1
240 1 35 PRO QB 1 36 LYS H 2.780 . 3.760 2.923 2.622 3.170 . 0 0 "[ . 1 . 2]" 1
241 1 36 LYS H 1 37 GLY H 3.110 . 4.420 4.222 3.703 4.458 0.038 11 0 "[ . 1 . 2]" 1
242 1 36 LYS HA 1 37 GLY H 2.145 . 2.490 2.163 2.110 2.329 . 0 0 "[ . 1 . 2]" 1
243 1 36 LYS QB 1 37 GLY H 3.360 . 4.920 3.896 3.770 3.988 . 0 0 "[ . 1 . 2]" 1
244 1 36 LYS QG 1 37 GLY H 3.900 . 6.000 3.439 2.934 4.327 . 0 0 "[ . 1 . 2]" 1
245 1 36 LYS QD 1 37 GLY H 4.090 . 6.380 4.327 2.634 5.672 . 0 0 "[ . 1 . 2]" 1
246 1 37 GLY H 1 38 TRP H 2.580 . 3.360 2.182 1.749 2.387 0.051 17 0 "[ . 1 . 2]" 1
247 1 37 GLY QA 1 38 TRP QB 4.265 . 6.730 4.467 3.637 4.665 . 0 0 "[ . 1 . 2]" 1
248 1 3 LEU QB 1 7 ALA H 4.090 . 6.380 4.210 3.968 4.573 . 0 0 "[ . 1 . 2]" 1
249 1 5 GLU HA 1 7 ALA H 3.045 . 4.290 3.636 3.399 3.872 . 0 0 "[ . 1 . 2]" 1
250 1 5 GLU QG 1 7 ALA H 4.090 . 6.380 5.347 4.786 6.082 . 0 0 "[ . 1 . 2]" 1
251 1 10 SER QB 1 13 SER H 3.375 . 4.950 2.874 2.595 3.591 . 0 0 "[ . 1 . 2]" 1
252 1 10 SER QB 1 13 SER HA 3.545 . 5.290 3.831 3.311 4.645 . 0 0 "[ . 1 . 2]" 1
253 1 11 PRO HG3 1 13 SER H 3.650 . 5.800 5.831 5.401 5.981 0.181 20 0 "[ . 1 . 2]" 1
254 1 11 PRO HD2 1 13 SER H 3.650 . 5.500 4.169 3.126 4.516 . 0 0 "[ . 1 . 2]" 1
255 1 18 CYS H 1 21 TYR QB 3.885 . 5.970 3.614 3.377 3.840 . 0 0 "[ . 1 . 2]" 1
256 1 18 CYS HB2 1 21 TYR H 3.090 . 4.380 4.287 4.137 4.430 0.050 7 0 "[ . 1 . 2]" 1
257 1 18 CYS HB3 1 21 TYR H 3.340 . 4.880 4.905 4.791 4.992 0.112 3 0 "[ . 1 . 2]" 1
258 1 19 LYS HA 1 21 TYR H 2.300 . 2.800 2.396 2.016 2.616 . 0 0 "[ . 1 . 2]" 1
259 1 19 LYS HA 1 21 TYR QB 4.090 . 6.380 4.354 4.135 4.573 . 0 0 "[ . 1 . 2]" 1
260 1 19 LYS HA 1 22 LEU QD 4.715 . 7.630 6.237 5.944 6.421 . 0 0 "[ . 1 . 2]" 1
261 1 19 LYS HB2 1 21 TYR H 3.650 . 5.500 4.621 4.296 4.911 . 0 0 "[ . 1 . 2]" 1
262 1 19 LYS HB3 1 21 TYR H 3.650 . 5.500 4.725 4.154 4.950 . 0 0 "[ . 1 . 2]" 1
263 1 19 LYS QG 1 21 TYR H 4.090 . 6.380 4.923 4.526 5.337 . 0 0 "[ . 1 . 2]" 1
264 1 19 LYS QD 1 21 TYR H 4.090 . 6.380 5.593 3.726 6.478 0.098 5 0 "[ . 1 . 2]" 1
265 1 22 LEU QB 1 24 SER H 3.780 . 5.760 5.200 4.300 5.552 . 0 0 "[ . 1 . 2]" 1
266 1 26 ILE HB 1 29 TYR H 3.245 . 4.690 3.833 3.650 4.729 0.039 12 0 "[ . 1 . 2]" 1
267 1 26 ILE MG 1 29 TYR QE 5.230 . 8.660 6.509 5.829 7.895 . 0 0 "[ . 1 . 2]" 1
268 1 26 ILE QG 1 29 TYR H 4.090 . 6.380 1.893 1.708 2.983 0.092 9 0 "[ . 1 . 2]" 1
269 1 26 ILE MD 1 29 TYR H 4.165 . 6.530 3.233 2.256 3.842 . 0 0 "[ . 1 . 2]" 1
270 1 26 ILE MD 1 29 TYR QE 5.230 . 8.660 4.745 3.545 5.985 . 0 0 "[ . 1 . 2]" 1
271 1 27 PHE H 1 29 TYR H 3.185 . 4.570 3.858 3.672 4.316 . 0 0 "[ . 1 . 2]" 1
272 1 27 PHE HB2 1 29 TYR H 3.200 . 4.600 4.661 4.536 4.719 0.119 13 0 "[ . 1 . 2]" 1
273 1 27 PHE HB3 1 29 TYR H 3.510 . 5.220 5.237 4.917 5.304 0.084 10 0 "[ . 1 . 2]" 1
274 1 30 PRO HA 1 32 SER H 3.590 . 5.380 5.335 4.847 5.454 0.074 13 0 "[ . 1 . 2]" 1
275 1 32 SER HB2 1 34 ARG HE 3.650 . 5.500 3.308 2.330 4.377 . 0 0 "[ . 1 . 2]" 1
276 1 32 SER HB3 1 34 ARG HE 3.650 . 5.500 4.458 3.553 5.668 0.168 20 0 "[ . 1 . 2]" 1
277 1 34 ARG HB2 1 38 TRP HD1 3.650 . 5.500 5.139 1.874 5.563 0.063 5 0 "[ . 1 . 2]" 1
278 1 34 ARG HB2 1 38 TRP HE3 3.650 . 5.500 3.723 2.446 5.557 0.057 16 0 "[ . 1 . 2]" 1
279 1 34 ARG HB3 1 38 TRP HD1 3.650 . 5.500 5.032 3.253 5.538 0.038 4 0 "[ . 1 . 2]" 1
280 1 34 ARG HB3 1 38 TRP HE3 3.650 . 5.500 4.450 3.168 5.576 0.076 16 0 "[ . 1 . 2]" 1
281 1 34 ARG QB 1 38 TRP HE3 4.090 . 6.380 3.484 2.416 4.959 . 0 0 "[ . 1 . 2]" 1
282 1 34 ARG QG 1 38 TRP HD1 4.090 . 6.380 5.052 3.611 6.241 . 0 0 "[ . 1 . 2]" 1
283 1 34 ARG QG 1 38 TRP HE3 4.090 . 6.380 4.815 3.997 5.548 . 0 0 "[ . 1 . 2]" 1
284 1 35 PRO QB 1 38 TRP H 4.040 . 6.280 4.127 2.898 5.207 . 0 0 "[ . 1 . 2]" 1
285 1 35 PRO QB 1 38 TRP HD1 4.090 . 6.380 6.215 4.968 6.430 0.050 17 0 "[ . 1 . 2]" 1
286 1 35 PRO QG 1 38 TRP QB 4.525 . 7.250 3.398 2.040 4.671 . 0 0 "[ . 1 . 2]" 1
287 1 35 PRO QG 1 38 TRP HD1 4.090 . 6.380 6.095 4.373 6.421 0.041 2 0 "[ . 1 . 2]" 1
288 1 35 PRO QG 1 38 TRP HE3 4.090 . 6.380 5.693 4.611 6.441 0.061 20 0 "[ . 1 . 2]" 1
289 1 35 PRO QD 1 38 TRP HE3 4.090 . 6.380 4.873 4.051 6.381 0.001 20 0 "[ . 1 . 2]" 1
290 1 36 LYS HA 1 38 TRP H 2.875 . 3.950 3.946 3.773 4.062 0.112 2 0 "[ . 1 . 2]" 1
291 1 2 CYS HA 1 15 ASP HB2 3.215 . 4.630 4.328 3.522 4.800 0.170 13 0 "[ . 1 . 2]" 1
292 1 2 CYS HA 1 15 ASP HB3 3.215 . 4.630 2.822 2.057 4.104 . 0 0 "[ . 1 . 2]" 1
293 1 2 CYS HA 1 15 ASP QB 2.955 . 4.110 2.781 2.043 3.884 . 0 0 "[ . 1 . 2]" 1
294 1 2 CYS HA 1 16 SER H 3.075 . 4.350 3.413 3.067 3.785 . 0 0 "[ . 1 . 2]" 1
295 1 2 CYS HA 1 16 SER HA 3.385 . 4.970 4.960 4.699 5.153 0.183 10 0 "[ . 1 . 2]" 1
296 1 2 CYS HA 1 16 SER HB2 3.650 . 5.500 4.069 3.661 4.363 . 0 0 "[ . 1 . 2]" 1
297 1 2 CYS HA 1 16 SER HB3 3.650 . 5.500 5.380 5.049 5.542 0.042 10 0 "[ . 1 . 2]" 1
298 1 2 CYS HA 1 17 CYS H 3.590 . 5.380 5.244 4.965 5.429 0.049 18 0 "[ . 1 . 2]" 1
299 1 2 CYS HA 1 18 CYS H 3.385 . 4.970 4.555 4.197 4.828 . 0 0 "[ . 1 . 2]" 1
300 1 2 CYS HA 1 18 CYS HA 3.325 . 4.850 4.769 4.549 4.914 0.064 20 0 "[ . 1 . 2]" 1
301 1 2 CYS HB2 1 16 SER H 3.650 . 5.500 4.999 4.598 5.470 . 0 0 "[ . 1 . 2]" 1
302 1 2 CYS HB2 1 18 CYS H 3.650 . 5.500 2.768 2.505 2.905 . 0 0 "[ . 1 . 2]" 1
303 1 2 CYS HB2 1 19 LYS H 3.650 . 5.500 4.528 4.321 4.659 . 0 0 "[ . 1 . 2]" 1
304 1 2 CYS HB3 1 16 SER H 3.650 . 5.500 4.745 4.420 5.217 . 0 0 "[ . 1 . 2]" 1
305 1 2 CYS HB3 1 18 CYS H 3.650 . 5.500 4.504 4.250 4.642 . 0 0 "[ . 1 . 2]" 1
306 1 2 CYS HB3 1 19 LYS H 3.650 . 5.500 5.064 4.850 5.200 . 0 0 "[ . 1 . 2]" 1
307 1 2 CYS QB 1 17 CYS HA 3.560 . 5.320 3.395 3.142 3.550 . 0 0 "[ . 1 . 2]" 1
308 1 2 CYS QB 1 18 CYS H 3.405 . 5.010 2.744 2.488 2.877 . 0 0 "[ . 1 . 2]" 1
309 1 3 LEU H 1 17 CYS HA 2.640 . 3.480 2.241 1.888 2.437 . 0 0 "[ . 1 . 2]" 1
310 1 3 LEU H 1 17 CYS HB2 3.650 . 5.500 5.135 4.888 5.270 . 0 0 "[ . 1 . 2]" 1
311 1 3 LEU H 1 18 CYS H 2.875 . 3.950 3.008 2.553 3.207 . 0 0 "[ . 1 . 2]" 1
312 1 3 LEU HA 1 17 CYS HA 3.060 . 4.320 4.174 4.004 4.294 . 0 0 "[ . 1 . 2]" 1
313 1 3 LEU HA 1 18 CYS H 3.450 . 5.100 4.394 4.232 4.509 . 0 0 "[ . 1 . 2]" 1
314 1 3 LEU HB2 1 9 CYS HB2 4.525 . 7.250 6.053 4.766 7.269 0.019 3 0 "[ . 1 . 2]" 1
315 1 3 LEU HB2 1 9 CYS HB3 4.525 . 7.250 4.866 3.936 6.107 . 0 0 "[ . 1 . 2]" 1
316 1 3 LEU HB2 1 15 ASP HB2 3.970 . 6.140 5.477 4.926 6.133 . 0 0 "[ . 1 . 2]" 1
317 1 3 LEU HB2 1 15 ASP HB3 3.970 . 6.140 4.928 4.390 5.553 . 0 0 "[ . 1 . 2]" 1
318 1 3 LEU HB2 1 17 CYS HA 2.640 . 3.480 1.867 1.818 1.928 . 0 0 "[ . 1 . 2]" 1
319 1 3 LEU HB2 1 17 CYS HB3 3.650 . 5.500 3.440 2.905 3.653 . 0 0 "[ . 1 . 2]" 1
320 1 3 LEU HB2 1 18 CYS H 3.650 . 5.500 3.380 3.263 3.577 . 0 0 "[ . 1 . 2]" 1
321 1 3 LEU HB3 1 9 CYS HB2 4.525 . 7.250 6.300 5.316 7.265 0.015 1 0 "[ . 1 . 2]" 1
322 1 3 LEU HB3 1 9 CYS HB3 4.525 . 7.250 5.102 4.041 6.403 . 0 0 "[ . 1 . 2]" 1
323 1 3 LEU HB3 1 15 ASP HB2 3.970 . 6.140 5.675 5.149 6.256 0.116 13 0 "[ . 1 . 2]" 1
324 1 3 LEU HB3 1 15 ASP HB3 3.970 . 6.140 5.516 4.680 6.273 0.133 15 0 "[ . 1 . 2]" 1
325 1 3 LEU HB3 1 17 CYS HA 2.640 . 3.480 3.559 3.516 3.601 0.121 13 0 "[ . 1 . 2]" 1
326 1 3 LEU HB3 1 17 CYS HB3 3.650 . 5.500 4.750 4.167 5.014 . 0 0 "[ . 1 . 2]" 1
327 1 3 LEU HB3 1 18 CYS H 3.650 . 5.500 4.560 4.457 4.707 . 0 0 "[ . 1 . 2]" 1
328 1 3 LEU QB 1 9 CYS QB 4.060 . 6.320 4.236 3.476 5.242 . 0 0 "[ . 1 . 2]" 1
329 1 3 LEU QB 1 15 ASP QB 3.400 . 5.000 4.199 3.945 4.536 . 0 0 "[ . 1 . 2]" 1
330 1 3 LEU QB 1 17 CYS H 3.700 . 5.600 3.993 3.846 4.140 . 0 0 "[ . 1 . 2]" 1
331 1 3 LEU QB 1 17 CYS HA 2.370 . 2.940 1.861 1.812 1.920 . 0 0 "[ . 1 . 2]" 1
332 1 3 LEU QB 1 18 CYS H 3.410 . 5.020 3.294 3.189 3.474 . 0 0 "[ . 1 . 2]" 1
333 1 3 LEU HG 1 9 CYS QB 3.980 . 6.160 4.867 4.321 5.962 . 0 0 "[ . 1 . 2]" 1
334 1 3 LEU HG 1 15 ASP H 3.650 . 5.500 4.403 3.541 4.839 . 0 0 "[ . 1 . 2]" 1
335 1 3 LEU HG 1 15 ASP HB2 2.890 . 3.980 3.052 2.600 3.663 . 0 0 "[ . 1 . 2]" 1
336 1 3 LEU HG 1 15 ASP HB3 2.890 . 3.980 2.676 1.975 3.512 . 0 0 "[ . 1 . 2]" 1
337 1 3 LEU HG 1 15 ASP QB 2.795 . 3.790 2.426 1.965 2.959 . 0 0 "[ . 1 . 2]" 1
338 1 3 LEU HG 1 16 SER H 3.650 . 5.500 4.286 3.871 4.727 . 0 0 "[ . 1 . 2]" 1
339 1 3 LEU HG 1 17 CYS H 3.650 . 5.500 4.562 4.356 4.828 . 0 0 "[ . 1 . 2]" 1
340 1 3 LEU HG 1 17 CYS HA 2.580 . 3.360 3.396 3.264 3.432 0.072 18 0 "[ . 1 . 2]" 1
341 1 3 LEU HG 1 18 CYS H 3.650 . 5.500 4.979 4.866 5.098 . 0 0 "[ . 1 . 2]" 1
342 1 3 LEU QD 1 8 ASP H 4.715 . 7.630 4.245 3.996 4.875 . 0 0 "[ . 1 . 2]" 1
343 1 3 LEU QD 1 9 CYS H 4.715 . 7.630 3.874 3.610 4.148 . 0 0 "[ . 1 . 2]" 1
344 1 3 LEU QD 1 9 CYS HB2 3.770 . 5.740 3.316 2.444 4.329 . 0 0 "[ . 1 . 2]" 1
345 1 3 LEU QD 1 9 CYS HB3 3.770 . 5.740 2.501 1.870 3.390 . 0 0 "[ . 1 . 2]" 1
346 1 3 LEU QD 1 9 CYS QB 3.700 . 5.600 2.404 1.848 3.275 . 0 0 "[ . 1 . 2]" 1
347 1 3 LEU QD 1 10 SER H 4.715 . 7.630 3.079 2.267 3.753 . 0 0 "[ . 1 . 2]" 1
348 1 3 LEU QD 1 15 ASP H 4.715 . 7.630 3.297 2.361 3.745 . 0 0 "[ . 1 . 2]" 1
349 1 3 LEU QD 1 15 ASP QB 4.180 . 6.560 2.277 1.844 2.770 . 0 0 "[ . 1 . 2]" 1
350 1 3 LEU QD 1 16 SER H 4.715 . 7.630 4.368 4.041 4.672 . 0 0 "[ . 1 . 2]" 1
351 1 3 LEU QD 1 16 SER HA 4.715 . 7.630 3.750 3.362 4.143 . 0 0 "[ . 1 . 2]" 1
352 1 3 LEU QD 1 16 SER HB2 4.715 . 7.630 5.454 5.263 5.690 . 0 0 "[ . 1 . 2]" 1
353 1 3 LEU QD 1 16 SER HB3 4.715 . 7.630 5.456 5.175 5.760 . 0 0 "[ . 1 . 2]" 1
354 1 3 LEU QD 1 17 CYS H 4.715 . 7.630 3.849 3.469 4.085 . 0 0 "[ . 1 . 2]" 1
355 1 3 LEU QD 1 17 CYS HA 3.955 . 6.110 3.285 3.115 3.406 . 0 0 "[ . 1 . 2]" 1
356 1 3 LEU QD 1 18 CYS H 4.715 . 7.630 4.642 4.555 4.757 . 0 0 "[ . 1 . 2]" 1
357 1 4 ALA HA 1 18 CYS H 3.340 . 4.880 3.686 3.218 3.892 . 0 0 "[ . 1 . 2]" 1
358 1 4 ALA HA 1 18 CYS HB2 3.650 . 5.500 2.936 2.585 3.235 . 0 0 "[ . 1 . 2]" 1
359 1 4 ALA HA 1 18 CYS HB3 3.650 . 5.500 4.349 4.123 4.578 . 0 0 "[ . 1 . 2]" 1
360 1 5 GLU QB 1 33 CYS HB2 4.090 . 6.380 5.504 4.845 5.853 . 0 0 "[ . 1 . 2]" 1
361 1 5 GLU QB 1 33 CYS HB3 4.090 . 6.380 6.043 5.374 6.518 0.138 5 0 "[ . 1 . 2]" 1
362 1 5 GLU QB 1 34 ARG HA 3.950 . 6.100 3.967 3.167 4.930 . 0 0 "[ . 1 . 2]" 1
363 1 6 ALA H 1 32 SER QB 4.090 . 6.380 4.565 4.114 4.886 . 0 0 "[ . 1 . 2]" 1
364 1 6 ALA H 1 33 CYS H 3.420 . 5.040 4.830 4.563 5.075 0.035 5 0 "[ . 1 . 2]" 1
365 1 6 ALA H 1 33 CYS HB2 2.905 . 4.010 3.836 3.651 3.939 . 0 0 "[ . 1 . 2]" 1
366 1 6 ALA H 1 33 CYS HB3 3.280 . 4.760 4.834 4.760 4.895 0.135 17 0 "[ . 1 . 2]" 1
367 1 6 ALA H 1 34 ARG HA 3.650 . 5.500 2.418 2.087 2.741 . 0 0 "[ . 1 . 2]" 1
368 1 6 ALA H 1 34 ARG QD 4.090 . 6.380 2.935 2.376 5.071 . 0 0 "[ . 1 . 2]" 1
369 1 6 ALA HA 1 32 SER HA 3.650 . 5.500 5.412 5.095 5.578 0.078 3 0 "[ . 1 . 2]" 1
370 1 6 ALA HA 1 32 SER HB2 3.650 . 5.500 3.121 2.768 3.364 . 0 0 "[ . 1 . 2]" 1
371 1 6 ALA HA 1 32 SER HB3 3.650 . 5.500 4.736 4.320 5.033 . 0 0 "[ . 1 . 2]" 1
372 1 6 ALA HA 1 32 SER QB 3.420 . 5.040 3.080 2.737 3.316 . 0 0 "[ . 1 . 2]" 1
373 1 6 ALA HA 1 33 CYS H 3.215 . 4.630 4.667 4.375 4.768 0.138 11 0 "[ . 1 . 2]" 1
374 1 6 ALA HA 1 34 ARG HE 3.495 . 5.190 2.876 1.896 4.863 . 0 0 "[ . 1 . 2]" 1
375 1 6 ALA MB 1 35 PRO QD 4.090 . 6.380 4.147 3.630 4.811 . 0 0 "[ . 1 . 2]" 1
376 1 7 ALA H 1 33 CYS H 3.435 . 5.070 3.098 2.804 3.240 . 0 0 "[ . 1 . 2]" 1
377 1 7 ALA H 1 33 CYS HB2 2.815 . 3.830 2.838 2.589 3.121 . 0 0 "[ . 1 . 2]" 1
378 1 7 ALA H 1 33 CYS HB3 3.650 . 5.500 4.462 4.226 4.703 . 0 0 "[ . 1 . 2]" 1
379 1 7 ALA MB 1 33 CYS H 4.135 . 6.470 3.587 3.295 3.763 . 0 0 "[ . 1 . 2]" 1
380 1 8 ASP H 1 32 SER HA 3.400 . 5.000 4.317 3.740 4.592 . 0 0 "[ . 1 . 2]" 1
381 1 8 ASP HA 1 32 SER HA 2.240 . 2.680 2.149 1.687 2.553 0.113 15 0 "[ . 1 . 2]" 1
382 1 8 ASP HA 1 32 SER QB 3.080 . 4.360 2.239 1.774 2.763 0.026 12 0 "[ . 1 . 2]" 1
383 1 8 ASP HA 1 33 CYS H 3.030 . 4.260 3.721 3.292 4.035 . 0 0 "[ . 1 . 2]" 1
384 1 8 ASP QB 1 32 SER HA 4.090 . 6.380 4.145 3.768 4.602 . 0 0 "[ . 1 . 2]" 1
385 1 9 CYS H 1 31 CYS HB2 3.650 . 5.500 3.805 3.470 4.099 . 0 0 "[ . 1 . 2]" 1
386 1 9 CYS H 1 31 CYS HB3 3.650 . 5.500 3.619 3.208 4.240 . 0 0 "[ . 1 . 2]" 1
387 1 9 CYS H 1 32 SER HA 2.535 . 3.270 2.465 2.073 2.764 . 0 0 "[ . 1 . 2]" 1
388 1 9 CYS H 1 32 SER QB 4.090 . 6.380 3.723 3.338 4.430 . 0 0 "[ . 1 . 2]" 1
389 1 9 CYS H 1 33 CYS H 3.650 . 5.500 4.018 3.534 4.351 . 0 0 "[ . 1 . 2]" 1
390 1 9 CYS QB 1 15 ASP H 4.090 . 6.380 5.809 4.675 6.429 0.049 12 0 "[ . 1 . 2]" 1
391 1 9 CYS QB 1 33 CYS H 4.090 . 6.380 3.921 2.981 4.766 . 0 0 "[ . 1 . 2]" 1
392 1 10 SER QB 1 15 ASP H 4.090 . 6.380 4.231 2.963 5.852 . 0 0 "[ . 1 . 2]" 1
393 1 17 CYS HB2 1 22 LEU HA 3.170 . 4.540 3.433 2.678 3.919 . 0 0 "[ . 1 . 2]" 1
394 1 17 CYS HB2 1 33 CYS HB3 3.435 . 5.070 3.495 3.117 3.806 . 0 0 "[ . 1 . 2]" 1
395 1 17 CYS HB3 1 22 LEU HA 3.200 . 4.600 4.131 3.604 4.480 . 0 0 "[ . 1 . 2]" 1
396 1 17 CYS HB3 1 33 CYS HB2 3.310 . 4.820 3.296 2.962 3.651 . 0 0 "[ . 1 . 2]" 1
397 1 17 CYS HB3 1 33 CYS HB3 2.845 . 3.890 2.113 1.952 2.291 . 0 0 "[ . 1 . 2]" 1
398 1 20 PRO QB 1 35 PRO QB 4.525 . 7.250 6.298 5.079 6.797 . 0 0 "[ . 1 . 2]" 1
399 1 21 TYR H 1 35 PRO QB 4.090 . 6.380 6.429 6.380 6.470 0.090 8 0 "[ . 1 . 2]" 1
400 1 21 TYR HA 1 35 PRO QB 4.090 . 6.380 4.607 4.374 4.805 . 0 0 "[ . 1 . 2]" 1
401 1 21 TYR HA 1 36 LYS HA 2.830 . 4.060 3.974 3.650 4.170 0.110 4 0 "[ . 1 . 2]" 1
402 1 21 TYR HB2 1 33 CYS HB2 2.860 . 3.920 4.044 3.995 4.109 0.189 18 0 "[ . 1 . 2]" 1
403 1 21 TYR HB3 1 33 CYS HB2 2.860 . 3.920 3.889 3.720 3.967 0.047 11 0 "[ . 1 . 2]" 1
404 1 21 TYR QB 1 34 ARG H 4.090 . 6.380 3.375 3.044 3.850 . 0 0 "[ . 1 . 2]" 1
405 1 21 TYR QB 1 36 LYS H 4.090 . 6.380 4.629 4.340 4.781 . 0 0 "[ . 1 . 2]" 1
406 1 21 TYR QB 1 36 LYS QB 3.350 . 4.900 4.915 4.603 5.020 0.120 17 0 "[ . 1 . 2]" 1
407 1 22 LEU H 1 34 ARG H 2.920 . 4.040 2.955 2.548 3.265 . 0 0 "[ . 1 . 2]" 1
408 1 22 LEU MD1 1 37 GLY H 4.165 . 6.530 6.559 6.063 6.645 0.115 2 0 "[ . 1 . 2]" 1
409 1 22 LEU MD2 1 37 GLY H 4.165 . 6.530 4.494 3.717 4.861 . 0 0 "[ . 1 . 2]" 1
410 1 22 LEU QD 1 35 PRO HA 4.715 . 7.630 6.433 6.201 6.709 . 0 0 "[ . 1 . 2]" 1
411 1 22 LEU QD 1 36 LYS HA 3.850 . 5.900 3.886 3.422 4.302 . 0 0 "[ . 1 . 2]" 1
412 1 22 LEU QD 1 36 LYS QB 5.030 . 8.260 4.381 3.620 5.128 . 0 0 "[ . 1 . 2]" 1
413 1 22 LEU QD 1 36 LYS QG 5.155 . 8.510 3.566 2.504 4.817 . 0 0 "[ . 1 . 2]" 1
414 1 23 CYS HA 1 33 CYS H 3.605 . 5.410 3.541 3.375 3.655 . 0 0 "[ . 1 . 2]" 1
415 1 23 CYS HA 1 33 CYS HA 2.300 . 2.800 1.738 1.653 1.930 0.147 16 0 "[ . 1 . 2]" 1
416 1 23 CYS HA 1 34 ARG H 3.540 . 5.280 3.285 2.955 3.689 . 0 0 "[ . 1 . 2]" 1
417 1 24 SER H 1 32 SER H 2.660 . 3.520 2.982 2.590 3.537 0.017 4 0 "[ . 1 . 2]" 1
418 1 24 SER H 1 33 CYS HA 2.535 . 3.270 2.896 2.620 3.271 0.001 5 0 "[ . 1 . 2]" 1
419 1 24 SER H 1 34 ARG H 3.435 . 5.070 3.411 2.808 3.786 . 0 0 "[ . 1 . 2]" 1
420 1 24 SER HB2 1 34 ARG QB 3.335 . 4.870 4.511 3.696 4.917 0.047 6 0 "[ . 1 . 2]" 1
421 1 24 SER HB2 1 34 ARG HG2 3.650 . 5.500 4.534 3.805 5.648 0.148 13 0 "[ . 1 . 2]" 1
422 1 24 SER HB2 1 34 ARG HG3 3.650 . 5.500 4.346 3.864 5.566 0.066 9 0 "[ . 1 . 2]" 1
423 1 24 SER HB2 1 34 ARG QG 3.585 . 5.370 3.849 3.574 4.051 . 0 0 "[ . 1 . 2]" 1
424 1 24 SER HB2 1 38 TRP HE3 3.650 . 5.500 5.515 5.010 5.608 0.108 15 0 "[ . 1 . 2]" 1
425 1 24 SER HB3 1 38 TRP HE3 3.650 . 5.500 4.620 4.129 5.577 0.077 20 0 "[ . 1 . 2]" 1
426 1 25 CYS HA 1 31 CYS HA 2.100 . 2.400 2.220 1.837 2.530 0.130 9 0 "[ . 1 . 2]" 1
427 1 25 CYS HA 1 32 SER H 3.295 . 4.790 3.487 3.125 3.995 . 0 0 "[ . 1 . 2]" 1
428 1 26 ILE H 1 31 CYS HA 3.650 . 5.500 4.352 3.441 5.023 . 0 0 "[ . 1 . 2]" 1
429 1 26 ILE MG 1 38 TRP HD1 4.165 . 6.530 5.708 4.589 6.587 0.057 16 0 "[ . 1 . 2]" 1
430 1 26 ILE MG 1 38 TRP HE3 4.165 . 6.530 6.221 2.825 6.566 0.036 3 0 "[ . 1 . 2]" 1
431 1 26 ILE MG 1 38 TRP HZ3 4.165 . 6.530 5.465 2.581 6.342 . 0 0 "[ . 1 . 2]" 1
432 1 26 ILE QG 1 38 TRP HD1 4.090 . 6.380 6.242 5.819 6.520 0.140 12 0 "[ . 1 . 2]" 1
433 1 26 ILE MD 1 38 TRP HD1 4.165 . 6.530 5.201 4.081 6.209 . 0 0 "[ . 1 . 2]" 1
434 1 26 ILE MD 1 38 TRP HZ3 4.165 . 6.530 5.549 3.187 6.558 0.028 2 0 "[ . 1 . 2]" 1
435 1 26 ILE MD 1 38 TRP HH2 4.165 . 6.530 4.326 2.166 5.887 . 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 18
_Distance_constraint_stats_list.Viol_count 121
_Distance_constraint_stats_list.Viol_total 138.214
_Distance_constraint_stats_list.Viol_max 0.193
_Distance_constraint_stats_list.Viol_rms 0.0411
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0192
_Distance_constraint_stats_list.Viol_average_violations_only 0.0571
_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 3 LEU 1.384 0.087 19 0 "[ . 1 . 2]"
1 7 ALA 4.943 0.193 18 0 "[ . 1 . 2]"
1 9 CYS 0.198 0.043 16 0 "[ . 1 . 2]"
1 16 SER 0.095 0.044 7 0 "[ . 1 . 2]"
1 18 CYS 1.290 0.087 19 0 "[ . 1 . 2]"
1 22 LEU 0.081 0.019 2 0 "[ . 1 . 2]"
1 24 SER 0.304 0.052 16 0 "[ . 1 . 2]"
1 31 CYS 0.198 0.043 16 0 "[ . 1 . 2]"
1 32 SER 0.304 0.052 16 0 "[ . 1 . 2]"
1 33 CYS 4.943 0.193 18 0 "[ . 1 . 2]"
1 34 ARG 0.081 0.019 2 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 3 LEU N 1 16 SER O 2.400 . 3.000 2.785 2.691 3.004 0.004 3 0 "[ . 1 . 2]" 2
2 1 3 LEU H 1 16 SER O 2.050 . 2.300 1.867 1.756 2.115 0.044 7 0 "[ . 1 . 2]" 2
3 1 7 ALA O 1 33 CYS N 2.400 . 3.000 2.649 2.599 2.702 . 0 0 "[ . 1 . 2]" 2
4 1 7 ALA O 1 33 CYS H 2.050 . 2.300 1.739 1.708 1.770 0.092 20 0 "[ . 1 . 2]" 2
5 1 7 ALA N 1 33 CYS O 2.400 . 3.000 3.162 3.131 3.193 0.193 18 0 "[ . 1 . 2]" 2
6 1 7 ALA H 1 33 CYS O 2.050 . 2.300 2.321 2.250 2.362 0.062 18 0 "[ . 1 . 2]" 2
7 1 9 CYS N 1 31 CYS O 2.400 . 3.000 2.939 2.747 3.043 0.043 16 0 "[ . 1 . 2]" 2
8 1 9 CYS H 1 31 CYS O 2.050 . 2.300 1.992 1.794 2.130 0.006 6 0 "[ . 1 . 2]" 2
9 1 3 LEU O 1 18 CYS N 2.400 . 3.000 2.705 2.665 2.743 . 0 0 "[ . 1 . 2]" 2
10 1 3 LEU O 1 18 CYS H 2.050 . 2.300 1.736 1.713 1.771 0.087 19 0 "[ . 1 . 2]" 2
11 1 22 LEU N 1 34 ARG O 2.400 . 3.000 2.820 2.723 2.975 . 0 0 "[ . 1 . 2]" 2
12 1 22 LEU H 1 34 ARG O 2.050 . 2.300 1.902 1.783 2.240 0.017 3 0 "[ . 1 . 2]" 2
13 1 22 LEU O 1 34 ARG N 2.400 . 3.000 2.795 2.756 2.877 . 0 0 "[ . 1 . 2]" 2
14 1 22 LEU O 1 34 ARG H 2.050 . 2.300 1.828 1.781 1.903 0.019 2 0 "[ . 1 . 2]" 2
15 1 24 SER O 1 32 SER N 2.400 . 3.000 2.862 2.732 3.052 0.052 16 0 "[ . 1 . 2]" 2
16 1 24 SER O 1 32 SER H 2.050 . 2.300 1.921 1.769 2.199 0.031 7 0 "[ . 1 . 2]" 2
17 1 24 SER N 1 32 SER O 2.400 . 3.000 2.822 2.700 2.999 . 0 0 "[ . 1 . 2]" 2
18 1 24 SER H 1 32 SER O 2.050 . 2.300 1.900 1.774 2.222 0.026 1 0 "[ . 1 . 2]" 2
stop_
save_
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