NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
592726 |
2n2q   |
25605 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n2q
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 613
_Distance_constraint_stats_list.Viol_count 524
_Distance_constraint_stats_list.Viol_total 330.670
_Distance_constraint_stats_list.Viol_max 0.202
_Distance_constraint_stats_list.Viol_rms 0.0089
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0013
_Distance_constraint_stats_list.Viol_average_violations_only 0.0316
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 VAL 0.760 0.087 14 0 "[ . 1 . 2]"
1 4 LYS 0.176 0.066 7 0 "[ . 1 . 2]"
1 5 LEU 2.111 0.109 3 0 "[ . 1 . 2]"
1 6 CYS 0.836 0.064 9 0 "[ . 1 . 2]"
1 7 ASP 0.052 0.026 17 0 "[ . 1 . 2]"
1 8 VAL 0.996 0.082 18 0 "[ . 1 . 2]"
1 9 PRO 0.045 0.031 2 0 "[ . 1 . 2]"
1 10 SER 0.352 0.050 19 0 "[ . 1 . 2]"
1 11 GLY 0.015 0.015 17 0 "[ . 1 . 2]"
1 12 THR 0.309 0.059 10 0 "[ . 1 . 2]"
1 13 TRP 0.637 0.078 20 0 "[ . 1 . 2]"
1 14 SER 0.003 0.003 10 0 "[ . 1 . 2]"
1 15 GLY 0.003 0.003 10 0 "[ . 1 . 2]"
1 16 HIS 0.442 0.043 20 0 "[ . 1 . 2]"
1 17 CYS 0.050 0.038 10 0 "[ . 1 . 2]"
1 18 GLY 0.372 0.043 20 0 "[ . 1 . 2]"
1 19 SER 0.060 0.028 1 0 "[ . 1 . 2]"
1 20 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 LYS 0.023 0.018 17 0 "[ . 1 . 2]"
1 23 CYS 0.138 0.063 10 0 "[ . 1 . 2]"
1 24 SER 0.530 0.083 17 0 "[ . 1 . 2]"
1 25 GLN 0.554 0.145 19 0 "[ . 1 . 2]"
1 26 GLN 0.702 0.078 20 0 "[ . 1 . 2]"
1 27 CYS 0.146 0.049 18 0 "[ . 1 . 2]"
1 28 LYS 1.363 0.145 19 0 "[ . 1 . 2]"
1 29 ASP 0.014 0.014 17 0 "[ . 1 . 2]"
1 30 ARG 1.196 0.168 18 0 "[ . 1 . 2]"
1 31 GLU 0.119 0.047 19 0 "[ . 1 . 2]"
1 32 HIS 0.408 0.098 17 0 "[ . 1 . 2]"
1 33 PHE 1.158 0.096 9 0 "[ . 1 . 2]"
1 34 ALA 0.049 0.032 14 0 "[ . 1 . 2]"
1 35 TYR 1.600 0.103 1 0 "[ . 1 . 2]"
1 36 GLY 0.207 0.078 19 0 "[ . 1 . 2]"
1 37 GLY 0.241 0.071 19 0 "[ . 1 . 2]"
1 38 ALA 0.201 0.069 7 0 "[ . 1 . 2]"
1 39 CYS 0.050 0.036 20 0 "[ . 1 . 2]"
1 40 HIS 0.557 0.113 8 0 "[ . 1 . 2]"
1 41 TYR 1.887 0.098 6 0 "[ . 1 . 2]"
1 42 GLN 1.868 0.202 18 0 "[ . 1 . 2]"
1 43 PHE 2.474 0.202 18 0 "[ . 1 . 2]"
1 44 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 45 SER 0.222 0.063 20 0 "[ . 1 . 2]"
1 46 VAL 1.376 0.113 8 0 "[ . 1 . 2]"
1 47 LYS 0.589 0.101 8 0 "[ . 1 . 2]"
1 48 CYS 0.356 0.101 8 0 "[ . 1 . 2]"
1 49 PHE 0.473 0.044 19 0 "[ . 1 . 2]"
1 50 CYS 0.129 0.036 18 0 "[ . 1 . 2]"
1 51 LYS 1.162 0.103 1 0 "[ . 1 . 2]"
1 52 ARG 1.701 0.109 3 0 "[ . 1 . 2]"
1 53 GLN 1.338 0.088 16 0 "[ . 1 . 2]"
1 54 CYS 0.465 0.087 14 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 GLY H 1 3 VAL H 3.545 . 5.290 3.081 1.863 4.529 . 0 0 "[ . 1 . 2]" 1
2 1 3 VAL H 1 3 VAL MG1 3.000 . 4.200 2.600 1.999 3.838 . 0 0 "[ . 1 . 2]" 1
3 1 3 VAL H 1 3 VAL MG2 3.000 . 4.200 3.115 1.899 3.908 . 0 0 "[ . 1 . 2]" 1
4 1 3 VAL H 1 3 VAL HB 2.700 . 3.600 2.913 2.444 3.646 0.046 2 0 "[ . 1 . 2]" 1
5 1 3 VAL HA 1 4 LYS H 2.280 . 2.760 2.208 2.095 2.349 . 0 0 "[ . 1 . 2]" 1
6 1 3 VAL MG1 1 4 LYS H 3.065 . 4.330 3.518 2.463 3.951 . 0 0 "[ . 1 . 2]" 1
7 1 3 VAL MG2 1 4 LYS H 3.065 . 4.330 3.105 2.246 4.123 . 0 0 "[ . 1 . 2]" 1
8 1 4 LYS H 1 4 LYS QD 2.585 . 3.370 2.776 1.979 3.436 0.066 7 0 "[ . 1 . 2]" 1
9 1 4 LYS H 1 4 LYS QB 2.690 . 3.580 2.443 2.285 2.554 . 0 0 "[ . 1 . 2]" 1
10 1 4 LYS H 1 5 LEU H 3.260 . 4.720 4.375 4.144 4.513 . 0 0 "[ . 1 . 2]" 1
11 1 4 LYS HA 1 5 LEU H 2.270 . 2.740 2.152 2.045 2.310 . 0 0 "[ . 1 . 2]" 1
12 1 4 LYS QB 1 5 LEU H 3.050 . 4.300 3.211 2.743 3.635 . 0 0 "[ . 1 . 2]" 1
13 1 5 LEU H 1 5 LEU MD1 3.025 . 4.250 3.914 3.765 4.145 . 0 0 "[ . 1 . 2]" 1
14 1 5 LEU H 1 5 LEU HB3 2.840 . 3.880 3.722 3.633 3.831 . 0 0 "[ . 1 . 2]" 1
15 1 5 LEU H 1 5 LEU HG 3.030 . 4.260 2.701 2.495 2.955 . 0 0 "[ . 1 . 2]" 1
16 1 5 LEU H 1 5 LEU HB2 2.610 . 3.420 2.695 2.586 2.806 . 0 0 "[ . 1 . 2]" 1
17 1 5 LEU H 1 6 CYS H 3.370 . 4.940 4.334 4.181 4.451 . 0 0 "[ . 1 . 2]" 1
18 1 5 LEU MD2 1 6 CYS H 3.335 . 4.870 3.633 3.504 3.738 . 0 0 "[ . 1 . 2]" 1
19 1 5 LEU MD1 1 6 CYS H 3.335 . 4.870 4.799 4.510 4.934 0.064 9 0 "[ . 1 . 2]" 1
20 1 5 LEU HB3 1 6 CYS H 2.795 . 3.790 2.841 2.472 3.102 . 0 0 "[ . 1 . 2]" 1
21 1 5 LEU HG 1 6 CYS H 3.380 . 4.960 4.988 4.929 5.018 0.058 16 0 "[ . 1 . 2]" 1
22 1 5 LEU HB2 1 6 CYS H 2.875 . 3.950 3.803 3.445 3.964 0.014 17 0 "[ . 1 . 2]" 1
23 1 6 CYS H 1 6 CYS HB3 2.865 . 3.930 3.720 3.644 3.797 . 0 0 "[ . 1 . 2]" 1
24 1 6 CYS H 1 6 CYS HB2 2.865 . 3.930 2.607 2.484 2.725 . 0 0 "[ . 1 . 2]" 1
25 1 5 LEU HA 1 6 CYS H 2.350 . 2.900 2.113 2.004 2.323 . 0 0 "[ . 1 . 2]" 1
26 1 6 CYS H 1 7 ASP H 3.385 . 4.970 4.405 4.170 4.521 . 0 0 "[ . 1 . 2]" 1
27 1 6 CYS H 1 54 CYS H 3.575 . 5.350 3.938 3.374 4.389 . 0 0 "[ . 1 . 2]" 1
28 1 6 CYS HA 1 7 ASP H 2.360 . 2.920 2.175 2.073 2.301 . 0 0 "[ . 1 . 2]" 1
29 1 7 ASP HA 1 8 VAL H 2.375 . 2.950 2.103 2.016 2.166 . 0 0 "[ . 1 . 2]" 1
30 1 7 ASP H 1 8 VAL H 3.325 . 4.850 4.318 4.202 4.473 . 0 0 "[ . 1 . 2]" 1
31 1 8 VAL H 1 8 VAL MG1 2.920 . 4.040 3.365 2.128 3.834 . 0 0 "[ . 1 . 2]" 1
32 1 8 VAL H 1 8 VAL MG2 2.920 . 4.040 2.429 2.104 3.872 . 0 0 "[ . 1 . 2]" 1
33 1 8 VAL H 1 8 VAL HB 2.905 . 4.010 3.007 2.462 3.870 . 0 0 "[ . 1 . 2]" 1
34 1 7 ASP HB3 1 8 VAL H 2.950 . 4.100 3.570 3.250 3.864 . 0 0 "[ . 1 . 2]" 1
35 1 7 ASP H 1 7 ASP HB3 2.755 . 3.710 3.620 3.548 3.684 . 0 0 "[ . 1 . 2]" 1
36 1 7 ASP HB2 1 8 VAL H 3.265 . 4.730 4.320 4.080 4.458 . 0 0 "[ . 1 . 2]" 1
37 1 7 ASP H 1 7 ASP HB2 2.500 . 3.200 2.450 2.355 2.596 . 0 0 "[ . 1 . 2]" 1
38 1 8 VAL H 1 51 LYS HA 3.065 . 4.330 3.455 2.894 3.882 . 0 0 "[ . 1 . 2]" 1
39 1 10 SER H 1 10 SER HB2 2.650 . 3.500 2.630 2.326 3.518 0.018 11 0 "[ . 1 . 2]" 1
40 1 10 SER H 1 49 PHE HA 3.300 . 4.800 2.761 2.489 3.324 . 0 0 "[ . 1 . 2]" 1
41 1 10 SER H 1 11 GLY H 3.610 . 5.420 4.401 4.271 4.576 . 0 0 "[ . 1 . 2]" 1
42 1 10 SER HA 1 11 GLY H 2.605 . 3.410 2.157 2.088 2.225 . 0 0 "[ . 1 . 2]" 1
43 1 11 GLY H 1 12 THR H 2.865 . 3.930 2.425 2.043 3.390 . 0 0 "[ . 1 . 2]" 1
44 1 12 THR H 1 12 THR MG 2.760 . 3.720 2.477 1.844 3.479 . 0 0 "[ . 1 . 2]" 1
45 1 12 THR H 1 13 TRP H 2.655 . 3.510 2.512 2.065 2.764 . 0 0 "[ . 1 . 2]" 1
46 1 13 TRP H 1 13 TRP HB2 2.680 . 3.560 2.709 2.317 3.073 . 0 0 "[ . 1 . 2]" 1
47 1 13 TRP H 1 13 TRP HB3 2.680 . 3.560 2.592 2.418 2.697 . 0 0 "[ . 1 . 2]" 1
48 1 12 THR MG 1 13 TRP H 3.240 . 4.680 3.689 2.237 4.410 . 0 0 "[ . 1 . 2]" 1
49 1 13 TRP HA 1 13 TRP HD1 3.150 . 4.500 3.916 3.372 4.500 . 0 0 "[ . 1 . 2]" 1
50 1 13 TRP H 1 13 TRP HD1 3.535 . 5.270 4.928 4.728 5.098 . 0 0 "[ . 1 . 2]" 1
51 1 13 TRP H 1 14 SER H 3.225 . 4.650 4.367 4.064 4.533 . 0 0 "[ . 1 . 2]" 1
52 1 13 TRP HA 1 14 SER H 2.380 . 2.960 2.170 2.076 2.263 . 0 0 "[ . 1 . 2]" 1
53 1 14 SER H 1 15 GLY H 3.110 . 4.420 4.250 4.032 4.423 0.003 10 0 "[ . 1 . 2]" 1
54 1 16 HIS HA 1 16 HIS HD2 3.305 . 4.810 4.449 4.296 4.582 . 0 0 "[ . 1 . 2]" 1
55 1 16 HIS H 1 16 HIS HD2 3.575 . 5.350 4.890 4.667 5.096 . 0 0 "[ . 1 . 2]" 1
56 1 17 CYS H 1 17 CYS HB2 2.690 . 3.580 2.761 2.589 3.246 . 0 0 "[ . 1 . 2]" 1
57 1 17 CYS H 1 17 CYS HB3 2.720 . 3.640 2.569 2.447 2.696 . 0 0 "[ . 1 . 2]" 1
58 1 16 HIS HB2 1 17 CYS H 3.125 . 4.450 4.065 3.930 4.229 . 0 0 "[ . 1 . 2]" 1
59 1 16 HIS HB3 1 17 CYS H 3.125 . 4.450 4.114 3.816 4.305 . 0 0 "[ . 1 . 2]" 1
60 1 16 HIS HA 1 17 CYS H 2.405 . 3.010 2.157 2.050 2.338 . 0 0 "[ . 1 . 2]" 1
61 1 17 CYS HB2 1 18 GLY H 3.200 . 4.600 4.510 4.290 4.581 . 0 0 "[ . 1 . 2]" 1
62 1 17 CYS HA 1 18 GLY H 2.550 . 3.300 2.189 2.138 2.248 . 0 0 "[ . 1 . 2]" 1
63 1 18 GLY H 1 19 SER H 2.595 . 3.390 2.238 1.915 2.753 . 0 0 "[ . 1 . 2]" 1
64 1 19 SER H 1 19 SER HB3 2.870 . 3.940 3.344 2.472 3.944 0.004 15 0 "[ . 1 . 2]" 1
65 1 19 SER H 1 19 SER HB2 2.870 . 3.940 2.962 2.420 3.777 . 0 0 "[ . 1 . 2]" 1
66 1 25 GLN H 1 25 GLN HG2 3.215 . 4.630 4.041 2.295 4.644 0.014 1 0 "[ . 1 . 2]" 1
67 1 25 GLN H 1 25 GLN HG3 3.215 . 4.630 3.846 2.221 4.573 . 0 0 "[ . 1 . 2]" 1
68 1 25 GLN H 1 25 GLN QB 2.385 . 2.970 2.305 2.210 2.483 . 0 0 "[ . 1 . 2]" 1
69 1 24 SER H 1 25 GLN H 2.720 . 3.640 2.742 2.652 2.853 . 0 0 "[ . 1 . 2]" 1
70 1 25 GLN H 1 26 GLN H 2.740 . 3.680 2.774 2.588 2.950 . 0 0 "[ . 1 . 2]" 1
71 1 25 GLN QB 1 26 GLN H 2.635 . 3.470 2.522 2.256 2.709 . 0 0 "[ . 1 . 2]" 1
72 1 26 GLN H 1 26 GLN HB2 2.645 . 3.490 2.478 2.274 2.579 . 0 0 "[ . 1 . 2]" 1
73 1 26 GLN H 1 26 GLN HB3 2.645 . 3.490 2.564 2.491 2.834 . 0 0 "[ . 1 . 2]" 1
74 1 34 ALA HA 1 36 GLY H 3.200 . 4.600 3.644 3.395 3.911 . 0 0 "[ . 1 . 2]" 1
75 1 26 GLN H 1 27 CYS H 2.640 . 3.480 2.742 2.547 3.036 . 0 0 "[ . 1 . 2]" 1
76 1 26 GLN HB2 1 27 CYS H 2.830 . 3.860 3.785 3.616 3.888 0.028 14 0 "[ . 1 . 2]" 1
77 1 26 GLN HB3 1 27 CYS H 2.830 . 3.860 2.485 2.262 2.691 . 0 0 "[ . 1 . 2]" 1
78 1 27 CYS H 1 28 LYS H 2.665 . 3.530 2.699 2.438 2.924 . 0 0 "[ . 1 . 2]" 1
79 1 28 LYS H 1 28 LYS HG2 3.525 . 5.250 3.944 3.221 4.485 . 0 0 "[ . 1 . 2]" 1
80 1 28 LYS H 1 28 LYS HG3 3.525 . 5.250 3.274 2.103 4.504 . 0 0 "[ . 1 . 2]" 1
81 1 28 LYS H 1 28 LYS QB 2.475 . 3.150 2.318 2.036 2.509 . 0 0 "[ . 1 . 2]" 1
82 1 27 CYS HB2 1 28 LYS H 3.090 . 4.380 3.600 2.730 4.057 . 0 0 "[ . 1 . 2]" 1
83 1 27 CYS HB3 1 28 LYS H 3.090 . 4.380 3.015 2.216 4.093 . 0 0 "[ . 1 . 2]" 1
84 1 28 LYS H 1 29 ASP H 2.640 . 3.480 2.551 2.396 2.762 . 0 0 "[ . 1 . 2]" 1
85 1 29 ASP H 1 30 ARG H 2.750 . 3.700 2.545 2.362 2.817 . 0 0 "[ . 1 . 2]" 1
86 1 28 LYS QB 1 29 ASP H 2.535 . 3.270 2.711 2.168 2.972 . 0 0 "[ . 1 . 2]" 1
87 1 28 LYS HG2 1 29 ASP H 3.650 . 5.500 4.566 3.244 5.186 . 0 0 "[ . 1 . 2]" 1
88 1 28 LYS HG3 1 29 ASP H 3.650 . 5.500 4.576 3.978 5.007 . 0 0 "[ . 1 . 2]" 1
89 1 30 ARG H 1 30 ARG QB 2.570 . 3.340 2.356 2.124 2.574 . 0 0 "[ . 1 . 2]" 1
90 1 30 ARG H 1 31 GLU H 2.545 . 3.290 2.710 2.421 3.158 . 0 0 "[ . 1 . 2]" 1
91 1 30 ARG QB 1 31 GLU H 2.750 . 3.700 2.424 1.982 2.770 . 0 0 "[ . 1 . 2]" 1
92 1 31 GLU HA 1 32 HIS H 2.435 . 3.070 2.741 2.309 3.117 0.047 19 0 "[ . 1 . 2]" 1
93 1 32 HIS HA 1 32 HIS HD2 2.995 . 4.190 3.717 2.910 4.288 0.098 17 0 "[ . 1 . 2]" 1
94 1 32 HIS H 1 33 PHE H 2.740 . 3.680 3.323 2.567 3.776 0.096 9 0 "[ . 1 . 2]" 1
95 1 32 HIS HB2 1 33 PHE H 3.575 . 5.350 3.851 1.914 4.584 . 0 0 "[ . 1 . 2]" 1
96 1 32 HIS HB3 1 33 PHE H 3.575 . 5.350 3.891 2.235 4.641 . 0 0 "[ . 1 . 2]" 1
97 1 33 PHE HA 1 33 PHE QD 2.550 . 3.300 2.762 2.098 3.201 . 0 0 "[ . 1 . 2]" 1
98 1 33 PHE QE 1 52 ARG HA 2.980 . 4.160 3.815 3.216 4.240 0.080 2 0 "[ . 1 . 2]" 1
99 1 33 PHE H 1 33 PHE HB3 2.855 . 3.910 3.771 3.634 3.917 0.007 19 0 "[ . 1 . 2]" 1
100 1 33 PHE H 1 33 PHE HB2 2.855 . 3.910 2.666 2.430 2.977 . 0 0 "[ . 1 . 2]" 1
101 1 33 PHE HA 1 34 ALA H 2.360 . 2.920 2.160 2.018 2.397 . 0 0 "[ . 1 . 2]" 1
102 1 34 ALA H 1 34 ALA MB 2.365 . 2.930 2.229 2.179 2.264 . 0 0 "[ . 1 . 2]" 1
103 1 35 TYR HA 1 35 TYR QD 2.615 . 3.430 2.885 2.672 3.132 . 0 0 "[ . 1 . 2]" 1
104 1 35 TYR H 1 35 TYR HB3 2.800 . 3.800 3.641 3.592 3.727 . 0 0 "[ . 1 . 2]" 1
105 1 35 TYR H 1 35 TYR HB2 2.800 . 3.800 2.466 2.366 2.552 . 0 0 "[ . 1 . 2]" 1
106 1 34 ALA MB 1 35 TYR H 2.715 . 3.630 2.857 2.578 3.223 . 0 0 "[ . 1 . 2]" 1
107 1 35 TYR H 1 35 TYR QD 2.735 . 3.670 2.522 2.260 2.834 . 0 0 "[ . 1 . 2]" 1
108 1 34 ALA H 1 35 TYR H 2.755 . 3.710 2.608 2.514 2.742 . 0 0 "[ . 1 . 2]" 1
109 1 35 TYR H 1 36 GLY H 2.670 . 3.540 2.409 2.251 2.613 . 0 0 "[ . 1 . 2]" 1
110 1 36 GLY HA3 1 37 GLY H 2.670 . 3.540 2.235 2.064 3.558 0.018 19 0 "[ . 1 . 2]" 1
111 1 36 GLY HA2 1 37 GLY H 2.670 . 3.540 3.161 2.559 3.484 . 0 0 "[ . 1 . 2]" 1
112 1 36 GLY H 1 37 GLY H 3.295 . 4.790 4.416 3.763 4.584 . 0 0 "[ . 1 . 2]" 1
113 1 37 GLY H 1 38 ALA H 3.485 . 5.170 4.221 3.694 4.334 . 0 0 "[ . 1 . 2]" 1
114 1 37 GLY HA3 1 38 ALA H 2.570 . 3.340 2.657 2.446 3.162 . 0 0 "[ . 1 . 2]" 1
115 1 37 GLY HA2 1 38 ALA H 2.570 . 3.340 2.424 2.021 2.638 . 0 0 "[ . 1 . 2]" 1
116 1 38 ALA HA 1 39 CYS H 2.485 . 3.170 2.406 2.271 2.568 . 0 0 "[ . 1 . 2]" 1
117 1 38 ALA MB 1 39 CYS H 2.515 . 3.230 2.422 2.162 2.844 . 0 0 "[ . 1 . 2]" 1
118 1 39 CYS H 1 39 CYS HB2 2.860 . 3.920 2.485 2.444 2.582 . 0 0 "[ . 1 . 2]" 1
119 1 39 CYS H 1 39 CYS HB3 2.860 . 3.920 3.602 3.558 3.704 . 0 0 "[ . 1 . 2]" 1
120 1 39 CYS HA 1 40 HIS H 2.455 . 3.110 2.157 2.107 2.208 . 0 0 "[ . 1 . 2]" 1
121 1 39 CYS HB2 1 40 HIS H 3.050 . 4.300 4.182 3.995 4.301 0.001 14 0 "[ . 1 . 2]" 1
122 1 39 CYS HB3 1 40 HIS H 3.050 . 4.300 3.364 3.033 3.628 . 0 0 "[ . 1 . 2]" 1
123 1 40 HIS HA 1 40 HIS HD2 3.425 . 5.050 3.657 2.713 4.456 . 0 0 "[ . 1 . 2]" 1
124 1 40 HIS H 1 47 LYS H 2.770 . 3.740 3.164 2.948 3.314 . 0 0 "[ . 1 . 2]" 1
125 1 40 HIS H 1 41 TYR H 3.365 . 4.930 4.314 4.197 4.438 . 0 0 "[ . 1 . 2]" 1
126 1 40 HIS HA 1 41 TYR H 2.275 . 2.750 2.254 2.078 2.362 . 0 0 "[ . 1 . 2]" 1
127 1 41 TYR H 1 41 TYR HB2 2.455 . 3.110 2.635 2.452 2.870 . 0 0 "[ . 1 . 2]" 1
128 1 41 TYR HA 1 41 TYR QD 2.620 . 3.440 2.883 2.534 3.118 . 0 0 "[ . 1 . 2]" 1
129 1 41 TYR HA 1 41 TYR QE 3.185 . 4.570 4.588 4.518 4.628 0.058 12 0 "[ . 1 . 2]" 1
130 1 41 TYR H 1 41 TYR QD 3.085 . 4.370 4.263 4.222 4.340 . 0 0 "[ . 1 . 2]" 1
131 1 41 TYR H 1 42 GLN H 3.430 . 5.060 4.413 3.839 4.552 . 0 0 "[ . 1 . 2]" 1
132 1 41 TYR HA 1 42 GLN H 2.380 . 2.960 2.082 2.007 2.206 . 0 0 "[ . 1 . 2]" 1
133 1 41 TYR HB2 1 42 GLN H 3.290 . 4.780 4.190 3.966 4.579 . 0 0 "[ . 1 . 2]" 1
134 1 41 TYR HB3 1 42 GLN H 3.275 . 4.750 4.073 3.854 4.299 . 0 0 "[ . 1 . 2]" 1
135 1 42 GLN H 1 42 GLN HG2 3.515 . 5.230 4.370 4.290 4.491 . 0 0 "[ . 1 . 2]" 1
136 1 42 GLN H 1 42 GLN HG3 3.515 . 5.230 4.690 4.581 4.757 . 0 0 "[ . 1 . 2]" 1
137 1 41 TYR QD 1 42 GLN HA 2.900 . 4.000 3.450 2.939 4.015 0.015 17 0 "[ . 1 . 2]" 1
138 1 41 TYR QD 1 42 GLN H 2.975 . 4.150 3.260 2.747 3.540 . 0 0 "[ . 1 . 2]" 1
139 1 46 VAL H 1 46 VAL MG1 3.000 . 4.200 3.323 1.920 3.810 . 0 0 "[ . 1 . 2]" 1
140 1 46 VAL H 1 46 VAL MG2 3.000 . 4.200 2.503 1.892 3.844 . 0 0 "[ . 1 . 2]" 1
141 1 40 HIS H 1 49 PHE QD 2.905 . 4.010 2.575 2.303 3.050 . 0 0 "[ . 1 . 2]" 1
142 1 5 LEU H 1 5 LEU MD2 3.025 . 4.250 3.570 3.416 3.708 . 0 0 "[ . 1 . 2]" 1
143 1 9 PRO HA 1 10 SER H 2.415 . 3.030 2.161 2.110 2.196 . 0 0 "[ . 1 . 2]" 1
144 1 17 CYS HA 1 19 SER H 3.145 . 4.490 3.494 3.110 3.914 . 0 0 "[ . 1 . 2]" 1
145 1 19 SER HA 1 20 SER H 2.515 . 3.230 2.159 2.075 2.215 . 0 0 "[ . 1 . 2]" 1
146 1 17 CYS HB3 1 40 HIS H 3.395 . 4.990 4.045 3.764 4.817 . 0 0 "[ . 1 . 2]" 1
147 1 48 CYS H 1 48 CYS HB3 2.660 . 3.520 2.397 2.293 2.617 . 0 0 "[ . 1 . 2]" 1
148 1 47 LYS HA 1 48 CYS H 2.505 . 3.210 2.444 2.214 2.623 . 0 0 "[ . 1 . 2]" 1
149 1 51 LYS HG2 1 52 ARG H 3.650 . 5.500 4.644 4.201 5.123 . 0 0 "[ . 1 . 2]" 1
150 1 51 LYS HG3 1 52 ARG H 3.650 . 5.500 5.214 4.807 5.572 0.072 5 0 "[ . 1 . 2]" 1
151 1 51 LYS HB3 1 52 ARG H 2.790 . 3.780 3.638 3.416 3.781 0.001 7 0 "[ . 1 . 2]" 1
152 1 50 CYS HA 1 51 LYS H 2.515 . 3.230 2.198 2.034 2.286 . 0 0 "[ . 1 . 2]" 1
153 1 22 LYS H 1 22 LYS HG2 3.015 . 4.230 3.184 2.317 3.818 . 0 0 "[ . 1 . 2]" 1
154 1 22 LYS H 1 22 LYS HG3 3.015 . 4.230 3.025 2.324 4.086 . 0 0 "[ . 1 . 2]" 1
155 1 22 LYS H 1 22 LYS HB2 2.745 . 3.690 2.460 2.338 2.515 . 0 0 "[ . 1 . 2]" 1
156 1 22 LYS H 1 22 LYS HB3 2.745 . 3.690 3.629 3.596 3.670 . 0 0 "[ . 1 . 2]" 1
157 1 23 CYS H 1 24 SER H 2.685 . 3.570 2.757 2.388 2.960 . 0 0 "[ . 1 . 2]" 1
158 1 22 LYS H 1 23 CYS H 2.720 . 3.640 2.529 2.336 2.747 . 0 0 "[ . 1 . 2]" 1
159 1 26 GLN HA 1 29 ASP H 3.010 . 4.220 3.584 3.330 3.908 . 0 0 "[ . 1 . 2]" 1
160 1 25 GLN HA 1 29 ASP H 3.100 . 4.400 4.007 3.612 4.274 . 0 0 "[ . 1 . 2]" 1
161 1 26 GLN HA 1 30 ARG H 2.875 . 3.950 3.853 3.563 4.025 0.075 9 0 "[ . 1 . 2]" 1
162 1 33 PHE H 1 33 PHE QD 2.810 . 3.820 3.097 2.170 3.632 . 0 0 "[ . 1 . 2]" 1
163 1 41 TYR H 1 41 TYR HB3 2.515 . 3.230 2.622 2.439 2.788 . 0 0 "[ . 1 . 2]" 1
164 1 42 GLN HB2 1 42 GLN HE22 3.650 . 5.500 4.288 3.438 4.717 . 0 0 "[ . 1 . 2]" 1
165 1 42 GLN HB3 1 42 GLN HE22 3.650 . 5.500 4.295 3.805 4.757 . 0 0 "[ . 1 . 2]" 1
166 1 42 GLN HB2 1 42 GLN HE21 3.650 . 5.500 3.704 1.838 4.480 . 0 0 "[ . 1 . 2]" 1
167 1 42 GLN HB3 1 42 GLN HE21 3.650 . 5.500 3.674 2.684 4.464 . 0 0 "[ . 1 . 2]" 1
168 1 43 PHE HA 1 44 PRO HA 2.340 . 2.880 1.922 1.826 2.186 . 0 0 "[ . 1 . 2]" 1
169 1 45 SER HA 1 46 VAL H 2.440 . 3.080 2.370 2.168 2.643 . 0 0 "[ . 1 . 2]" 1
170 1 46 VAL HB 1 47 LYS H 3.140 . 4.480 4.181 3.985 4.362 . 0 0 "[ . 1 . 2]" 1
171 1 46 VAL MG1 1 47 LYS H 3.065 . 4.330 3.147 2.630 4.182 . 0 0 "[ . 1 . 2]" 1
172 1 46 VAL MG2 1 47 LYS H 3.065 . 4.330 3.771 2.564 4.215 . 0 0 "[ . 1 . 2]" 1
173 1 47 LYS HE2 1 48 CYS H 3.650 . 5.500 4.643 3.265 5.544 0.044 2 0 "[ . 1 . 2]" 1
174 1 47 LYS HE3 1 48 CYS H 3.650 . 5.500 4.678 4.140 5.601 0.101 8 0 "[ . 1 . 2]" 1
175 1 48 CYS H 1 48 CYS HB2 2.660 . 3.520 2.700 2.515 2.854 . 0 0 "[ . 1 . 2]" 1
176 1 47 LYS H 1 48 CYS H 3.360 . 4.920 4.416 4.324 4.475 . 0 0 "[ . 1 . 2]" 1
177 1 48 CYS H 1 49 PHE H 3.285 . 4.770 4.420 4.284 4.485 . 0 0 "[ . 1 . 2]" 1
178 1 49 PHE HA 1 49 PHE QD 3.425 . 5.050 3.095 2.799 3.172 . 0 0 "[ . 1 . 2]" 1
179 1 49 PHE H 1 49 PHE HB3 2.870 . 3.940 3.688 3.626 3.766 . 0 0 "[ . 1 . 2]" 1
180 1 49 PHE H 1 49 PHE HB2 2.655 . 3.510 2.564 2.442 2.706 . 0 0 "[ . 1 . 2]" 1
181 1 49 PHE HB3 1 50 CYS H 2.940 . 4.080 3.379 3.185 3.561 . 0 0 "[ . 1 . 2]" 1
182 1 50 CYS H 1 50 CYS HB3 2.975 . 4.150 3.573 3.485 3.631 . 0 0 "[ . 1 . 2]" 1
183 1 49 PHE H 1 50 CYS H 3.395 . 4.990 4.147 4.063 4.253 . 0 0 "[ . 1 . 2]" 1
184 1 38 ALA H 1 38 ALA MB 2.670 . 3.540 2.653 2.589 2.726 . 0 0 "[ . 1 . 2]" 1
185 1 50 CYS H 1 50 CYS HB2 2.975 . 4.150 2.444 2.361 2.593 . 0 0 "[ . 1 . 2]" 1
186 1 52 ARG HG2 1 53 GLN H 3.340 . 4.880 4.834 4.657 4.955 0.075 6 0 "[ . 1 . 2]" 1
187 1 52 ARG HG3 1 53 GLN H 3.340 . 4.880 3.848 3.528 4.145 . 0 0 "[ . 1 . 2]" 1
188 1 53 GLN H 1 53 GLN HB2 2.635 . 3.470 2.469 2.260 2.597 . 0 0 "[ . 1 . 2]" 1
189 1 53 GLN H 1 53 GLN HG2 3.385 . 4.970 4.122 3.291 4.476 . 0 0 "[ . 1 . 2]" 1
190 1 53 GLN H 1 53 GLN HG3 3.385 . 4.970 3.775 2.140 4.541 . 0 0 "[ . 1 . 2]" 1
191 1 53 GLN HA 1 54 CYS H 2.280 . 2.760 2.169 2.098 2.232 . 0 0 "[ . 1 . 2]" 1
192 1 9 PRO HB3 1 10 SER H 3.115 . 4.430 3.846 3.471 4.142 . 0 0 "[ . 1 . 2]" 1
193 1 21 SER H 1 22 LYS H 2.615 . 3.430 2.575 2.435 2.714 . 0 0 "[ . 1 . 2]" 1
194 1 21 SER H 1 21 SER QB 2.480 . 3.160 2.430 2.214 2.624 . 0 0 "[ . 1 . 2]" 1
195 1 21 SER QB 1 22 LYS H 2.820 . 3.840 2.807 2.542 3.293 . 0 0 "[ . 1 . 2]" 1
196 1 43 PHE H 1 43 PHE HB3 2.575 . 3.350 2.661 2.431 3.180 . 0 0 "[ . 1 . 2]" 1
197 1 43 PHE H 1 43 PHE HB2 2.765 . 3.730 2.769 2.496 3.444 . 0 0 "[ . 1 . 2]" 1
198 1 42 GLN HA 1 43 PHE H 2.485 . 3.170 2.617 2.237 3.372 0.202 18 0 "[ . 1 . 2]" 1
199 1 42 GLN H 1 43 PHE H 3.305 . 4.810 3.793 2.319 4.410 . 0 0 "[ . 1 . 2]" 1
200 1 6 CYS H 1 51 LYS HB3 3.240 . 4.680 4.307 3.628 4.683 0.003 2 0 "[ . 1 . 2]" 1
201 1 6 CYS H 1 53 GLN HA 3.230 . 4.660 4.030 3.530 4.401 . 0 0 "[ . 1 . 2]" 1
202 1 6 CYS H 1 52 ARG H 2.765 . 3.730 2.933 2.575 3.240 . 0 0 "[ . 1 . 2]" 1
203 1 5 LEU HB3 1 54 CYS H 3.465 . 5.130 4.999 4.693 5.173 0.043 6 0 "[ . 1 . 2]" 1
204 1 3 VAL MG1 1 54 CYS H 3.650 . 5.500 4.623 2.883 5.511 0.011 9 0 "[ . 1 . 2]" 1
205 1 3 VAL MG2 1 54 CYS H 3.650 . 5.500 4.292 2.297 5.587 0.087 14 0 "[ . 1 . 2]" 1
206 1 13 TRP HZ2 1 18 GLY H 2.895 . 3.990 2.739 2.152 3.634 . 0 0 "[ . 1 . 2]" 1
207 1 8 VAL H 1 49 PHE HB2 3.315 . 4.830 4.808 4.592 4.874 0.044 19 0 "[ . 1 . 2]" 1
208 1 8 VAL H 1 49 PHE QD 3.185 . 4.570 3.750 3.308 4.542 . 0 0 "[ . 1 . 2]" 1
209 1 8 VAL H 1 52 ARG H 3.450 . 5.100 3.904 3.386 4.549 . 0 0 "[ . 1 . 2]" 1
210 1 8 VAL H 1 50 CYS H 2.945 . 4.090 3.216 2.969 3.464 . 0 0 "[ . 1 . 2]" 1
211 1 10 SER H 1 10 SER HB3 2.650 . 3.500 2.928 2.408 3.550 0.050 19 0 "[ . 1 . 2]" 1
212 1 9 PRO HB2 1 10 SER H 3.115 . 4.430 3.866 3.249 4.100 . 0 0 "[ . 1 . 2]" 1
213 1 10 SER H 1 49 PHE QD 3.320 . 4.840 4.461 4.100 4.830 . 0 0 "[ . 1 . 2]" 1
214 1 10 SER H 1 50 CYS H 3.560 . 5.320 3.577 3.235 4.364 . 0 0 "[ . 1 . 2]" 1
215 1 11 GLY H 1 12 THR MG 3.450 . 5.100 3.917 3.174 4.693 . 0 0 "[ . 1 . 2]" 1
216 1 11 GLY H 1 13 TRP H 3.550 . 5.300 4.087 3.614 4.912 . 0 0 "[ . 1 . 2]" 1
217 1 12 THR HA 1 12 THR HB 2.395 . 2.990 2.548 2.372 2.700 . 0 0 "[ . 1 . 2]" 1
218 1 3 VAL HA 1 3 VAL MG1 2.735 . 3.670 2.862 2.315 3.253 . 0 0 "[ . 1 . 2]" 1
219 1 3 VAL HA 1 3 VAL MG2 2.735 . 3.670 2.563 2.327 3.243 . 0 0 "[ . 1 . 2]" 1
220 1 12 THR HA 1 12 THR MG 2.500 . 3.200 2.534 2.163 3.227 0.027 16 0 "[ . 1 . 2]" 1
221 1 13 TRP H 1 26 GLN HE21 3.415 . 5.030 4.421 2.798 5.095 0.065 9 0 "[ . 1 . 2]" 1
222 1 13 TRP H 1 26 GLN HE22 3.415 . 5.030 4.104 2.824 5.108 0.078 20 0 "[ . 1 . 2]" 1
223 1 33 PHE QD 1 50 CYS HB2 2.945 . 4.090 3.646 2.996 4.093 0.003 7 0 "[ . 1 . 2]" 1
224 1 33 PHE QD 1 50 CYS HB3 2.945 . 4.090 2.848 2.235 3.412 . 0 0 "[ . 1 . 2]" 1
225 1 33 PHE QD 1 36 GLY H 3.650 . 5.500 4.869 4.287 5.260 . 0 0 "[ . 1 . 2]" 1
226 1 33 PHE QD 1 51 LYS H 3.650 . 5.500 4.142 3.033 4.750 . 0 0 "[ . 1 . 2]" 1
227 1 25 GLN QB 1 28 LYS H 3.650 . 5.500 5.056 4.818 5.287 . 0 0 "[ . 1 . 2]" 1
228 1 25 GLN HA 1 28 LYS H 2.955 . 4.110 3.620 3.342 3.925 . 0 0 "[ . 1 . 2]" 1
229 1 14 SER HA 1 15 GLY H 2.410 . 3.020 2.208 2.102 2.353 . 0 0 "[ . 1 . 2]" 1
230 1 28 LYS H 1 33 PHE H 3.650 . 5.500 5.083 4.605 5.541 0.041 2 0 "[ . 1 . 2]" 1
231 1 17 CYS H 1 46 VAL MG2 3.525 . 5.250 4.169 2.893 4.924 . 0 0 "[ . 1 . 2]" 1
232 1 17 CYS H 1 46 VAL MG1 3.525 . 5.250 3.020 2.508 3.377 . 0 0 "[ . 1 . 2]" 1
233 1 40 HIS H 1 46 VAL MG2 3.460 . 5.120 4.467 2.551 5.149 0.029 1 0 "[ . 1 . 2]" 1
234 1 40 HIS H 1 46 VAL MG1 3.460 . 5.120 3.467 2.678 5.155 0.035 15 0 "[ . 1 . 2]" 1
235 1 38 ALA MB 1 40 HIS H 3.650 . 5.500 4.940 4.609 5.226 . 0 0 "[ . 1 . 2]" 1
236 1 20 SER H 1 20 SER HB2 2.965 . 4.130 2.644 2.391 3.493 . 0 0 "[ . 1 . 2]" 1
237 1 20 SER H 1 20 SER HB3 2.965 . 4.130 3.211 2.510 3.602 . 0 0 "[ . 1 . 2]" 1
238 1 40 HIS H 1 48 CYS HA 3.105 . 4.410 3.464 3.097 3.729 . 0 0 "[ . 1 . 2]" 1
239 1 20 SER H 1 22 LYS H 3.545 . 5.290 4.168 4.032 4.361 . 0 0 "[ . 1 . 2]" 1
240 1 19 SER HB2 1 22 LYS H 3.105 . 4.410 3.634 2.458 4.185 . 0 0 "[ . 1 . 2]" 1
241 1 19 SER HB3 1 22 LYS H 3.105 . 4.410 3.132 2.619 4.260 . 0 0 "[ . 1 . 2]" 1
242 1 13 TRP HH2 1 22 LYS H 3.485 . 5.170 4.695 4.085 5.188 0.018 17 0 "[ . 1 . 2]" 1
243 1 19 SER HB2 1 23 CYS H 3.650 . 5.500 4.441 3.590 5.517 0.017 17 0 "[ . 1 . 2]" 1
244 1 19 SER HB3 1 23 CYS H 3.650 . 5.500 4.269 3.479 5.528 0.028 1 0 "[ . 1 . 2]" 1
245 1 13 TRP HH2 1 23 CYS H 3.305 . 4.810 3.720 3.254 4.209 . 0 0 "[ . 1 . 2]" 1
246 1 23 CYS H 1 25 GLN H 3.560 . 5.320 4.219 3.985 4.440 . 0 0 "[ . 1 . 2]" 1
247 1 49 PHE H 1 49 PHE QD 2.880 . 3.960 2.854 2.446 3.077 . 0 0 "[ . 1 . 2]" 1
248 1 25 GLN HA 1 25 GLN HG2 3.020 . 4.240 3.113 2.450 3.788 . 0 0 "[ . 1 . 2]" 1
249 1 25 GLN HA 1 25 GLN HG3 3.020 . 4.240 3.003 2.535 3.736 . 0 0 "[ . 1 . 2]" 1
250 1 25 GLN H 1 27 CYS H 3.510 . 5.220 4.333 4.081 4.768 . 0 0 "[ . 1 . 2]" 1
251 1 26 GLN HA 1 26 GLN HG2 2.875 . 3.950 2.988 2.508 3.205 . 0 0 "[ . 1 . 2]" 1
252 1 26 GLN HA 1 26 GLN HG3 2.875 . 3.950 2.747 2.482 3.754 . 0 0 "[ . 1 . 2]" 1
253 1 13 TRP HZ3 1 26 GLN H 3.365 . 4.930 4.290 3.573 4.888 . 0 0 "[ . 1 . 2]" 1
254 1 13 TRP HE3 1 26 GLN H 3.650 . 5.500 5.097 4.548 5.516 0.016 17 0 "[ . 1 . 2]" 1
255 1 42 GLN HB2 1 43 PHE H 3.580 . 5.360 3.871 3.334 4.144 . 0 0 "[ . 1 . 2]" 1
256 1 42 GLN HB3 1 43 PHE H 3.580 . 5.360 3.335 1.821 4.033 . 0 0 "[ . 1 . 2]" 1
257 1 43 PHE H 1 44 PRO HA 3.375 . 4.950 4.567 4.409 4.710 . 0 0 "[ . 1 . 2]" 1
258 1 41 TYR QD 1 43 PHE H 3.305 . 4.810 4.628 4.116 4.854 0.044 5 0 "[ . 1 . 2]" 1
259 1 41 TYR QE 1 43 PHE H 3.480 . 5.160 4.638 3.827 5.202 0.042 15 0 "[ . 1 . 2]" 1
260 1 43 PHE H 1 43 PHE QD 3.175 . 4.550 4.273 4.166 4.561 0.011 3 0 "[ . 1 . 2]" 1
261 1 28 LYS HA 1 33 PHE H 2.530 . 3.260 2.839 2.407 3.286 0.026 14 0 "[ . 1 . 2]" 1
262 1 28 LYS HG2 1 33 PHE H 3.650 . 5.500 4.635 3.607 5.547 0.047 17 0 "[ . 1 . 2]" 1
263 1 28 LYS HG3 1 33 PHE H 3.650 . 5.500 4.576 3.226 5.540 0.040 1 0 "[ . 1 . 2]" 1
264 1 28 LYS QB 1 33 PHE H 3.495 . 5.190 4.534 3.676 5.250 0.060 16 0 "[ . 1 . 2]" 1
265 1 28 LYS QB 1 36 GLY H 3.520 . 5.240 4.228 3.096 5.314 0.074 12 0 "[ . 1 . 2]" 1
266 1 35 TYR QD 1 36 GLY H 3.490 . 5.180 4.564 4.287 4.762 . 0 0 "[ . 1 . 2]" 1
267 1 37 GLY H 1 38 ALA MB 3.205 . 4.610 4.429 3.887 4.637 0.027 14 0 "[ . 1 . 2]" 1
268 1 37 GLY H 1 50 CYS HA 3.350 . 4.900 4.155 2.597 4.433 . 0 0 "[ . 1 . 2]" 1
269 1 38 ALA H 1 50 CYS HA 3.040 . 4.280 3.558 3.233 3.827 . 0 0 "[ . 1 . 2]" 1
270 1 38 ALA H 1 49 PHE H 2.800 . 3.800 2.872 2.658 3.000 . 0 0 "[ . 1 . 2]" 1
271 1 39 CYS HA 1 49 PHE HB2 3.405 . 5.010 4.725 4.290 5.046 0.036 20 0 "[ . 1 . 2]" 1
272 1 39 CYS HA 1 40 HIS HB2 3.650 . 5.500 4.439 4.134 4.590 . 0 0 "[ . 1 . 2]" 1
273 1 39 CYS HA 1 40 HIS HB3 3.650 . 5.500 4.514 4.346 4.789 . 0 0 "[ . 1 . 2]" 1
274 1 17 CYS HB3 1 39 CYS HA 3.255 . 4.710 3.169 2.821 4.333 . 0 0 "[ . 1 . 2]" 1
275 1 20 SER H 1 21 SER QB 3.495 . 5.190 4.667 4.290 5.026 . 0 0 "[ . 1 . 2]" 1
276 1 41 TYR H 1 46 VAL MG2 3.435 . 5.070 3.732 2.925 4.304 . 0 0 "[ . 1 . 2]" 1
277 1 41 TYR H 1 46 VAL MG1 3.435 . 5.070 3.933 3.339 5.136 0.066 7 0 "[ . 1 . 2]" 1
278 1 35 TYR QD 1 53 GLN H 3.250 . 4.700 3.882 3.248 4.427 . 0 0 "[ . 1 . 2]" 1
279 1 42 GLN HA 1 42 GLN HG2 2.925 . 4.050 3.176 3.020 3.308 . 0 0 "[ . 1 . 2]" 1
280 1 42 GLN HA 1 42 GLN HG3 2.925 . 4.050 2.577 2.455 2.644 . 0 0 "[ . 1 . 2]" 1
281 1 41 TYR QE 1 42 GLN H 3.575 . 5.350 4.361 3.965 5.194 . 0 0 "[ . 1 . 2]" 1
282 1 42 GLN H 1 49 PHE QE 3.610 . 5.420 4.024 2.829 4.851 . 0 0 "[ . 1 . 2]" 1
283 1 42 GLN H 1 45 SER H 3.615 . 5.430 3.975 3.386 4.588 . 0 0 "[ . 1 . 2]" 1
284 1 42 GLN H 1 47 LYS H 3.370 . 4.940 3.525 2.898 3.945 . 0 0 "[ . 1 . 2]" 1
285 1 43 PHE HB2 1 44 PRO HA 3.005 . 4.210 3.753 3.616 3.941 . 0 0 "[ . 1 . 2]" 1
286 1 41 TYR QE 1 45 SER H 3.545 . 5.290 4.468 3.542 5.084 . 0 0 "[ . 1 . 2]" 1
287 1 41 TYR QD 1 45 SER H 3.650 . 5.500 5.059 4.231 5.528 0.028 1 0 "[ . 1 . 2]" 1
288 1 46 VAL HA 1 46 VAL MG1 2.620 . 3.440 2.595 2.349 3.218 . 0 0 "[ . 1 . 2]" 1
289 1 46 VAL HA 1 46 VAL MG2 2.620 . 3.440 2.454 2.380 2.522 . 0 0 "[ . 1 . 2]" 1
290 1 41 TYR QD 1 46 VAL H 3.355 . 4.910 3.347 2.634 4.276 . 0 0 "[ . 1 . 2]" 1
291 1 46 VAL HA 1 47 LYS H 2.335 . 2.870 2.100 1.876 2.181 . 0 0 "[ . 1 . 2]" 1
292 1 47 LYS H 1 49 PHE QE 3.075 . 4.350 2.828 2.175 3.489 . 0 0 "[ . 1 . 2]" 1
293 1 13 TRP HB2 1 48 CYS H 3.480 . 5.160 4.586 3.944 5.063 . 0 0 "[ . 1 . 2]" 1
294 1 13 TRP HB3 1 48 CYS H 3.480 . 5.160 3.400 2.838 4.020 . 0 0 "[ . 1 . 2]" 1
295 1 13 TRP HD1 1 48 CYS H 3.270 . 4.740 3.201 2.621 3.694 . 0 0 "[ . 1 . 2]" 1
296 1 41 TYR HB2 1 46 VAL H 3.650 . 5.500 5.099 4.346 5.525 0.025 14 0 "[ . 1 . 2]" 1
297 1 48 CYS HA 1 49 PHE H 2.425 . 3.050 2.140 2.078 2.181 . 0 0 "[ . 1 . 2]" 1
298 1 39 CYS HA 1 49 PHE H 2.940 . 4.080 3.236 2.780 3.487 . 0 0 "[ . 1 . 2]" 1
299 1 8 VAL MG1 1 50 CYS H 3.420 . 5.040 4.394 2.848 5.062 0.022 10 0 "[ . 1 . 2]" 1
300 1 8 VAL MG2 1 50 CYS H 3.420 . 5.040 4.008 2.815 4.874 . 0 0 "[ . 1 . 2]" 1
301 1 5 LEU HA 1 5 LEU HG 2.785 . 3.770 3.189 3.120 3.247 . 0 0 "[ . 1 . 2]" 1
302 1 5 LEU HA 1 5 LEU MD1 2.990 . 4.180 3.893 3.852 3.932 . 0 0 "[ . 1 . 2]" 1
303 1 51 LYS H 1 51 LYS HB2 2.455 . 3.110 2.539 2.418 2.738 . 0 0 "[ . 1 . 2]" 1
304 1 51 LYS HA 1 52 ARG H 2.365 . 2.930 2.104 2.010 2.177 . 0 0 "[ . 1 . 2]" 1
305 1 7 ASP HA 1 52 ARG H 3.120 . 4.440 3.845 3.544 4.120 . 0 0 "[ . 1 . 2]" 1
306 1 8 VAL MG1 1 52 ARG H 3.650 . 5.500 4.723 2.975 5.571 0.071 9 0 "[ . 1 . 2]" 1
307 1 8 VAL MG2 1 52 ARG H 3.650 . 5.500 3.302 2.685 5.217 . 0 0 "[ . 1 . 2]" 1
308 1 5 LEU HB3 1 52 ARG H 3.305 . 4.810 3.623 3.439 3.825 . 0 0 "[ . 1 . 2]" 1
309 1 53 GLN H 1 53 GLN HB3 2.635 . 3.470 2.829 2.436 3.557 0.087 6 0 "[ . 1 . 2]" 1
310 1 51 LYS H 1 52 ARG H 3.385 . 4.970 4.203 4.120 4.368 . 0 0 "[ . 1 . 2]" 1
311 1 8 VAL H 1 49 PHE HB3 2.985 . 4.170 3.176 2.959 3.454 . 0 0 "[ . 1 . 2]" 1
312 1 49 PHE QD 1 50 CYS H 3.300 . 4.800 4.337 3.900 4.630 . 0 0 "[ . 1 . 2]" 1
313 1 10 SER H 1 49 PHE HB3 3.635 . 5.470 5.113 4.816 5.482 0.012 11 0 "[ . 1 . 2]" 1
314 1 33 PHE QD 1 50 CYS HA 3.605 . 5.410 4.728 4.203 5.446 0.036 18 0 "[ . 1 . 2]" 1
315 1 39 CYS HA 1 48 CYS HA 2.650 . 3.500 2.399 1.957 2.690 . 0 0 "[ . 1 . 2]" 1
316 1 37 GLY HA2 1 50 CYS HA 2.685 . 3.570 2.193 1.988 2.433 . 0 0 "[ . 1 . 2]" 1
317 1 37 GLY HA3 1 50 CYS HA 2.685 . 3.570 2.234 1.963 3.599 0.029 19 0 "[ . 1 . 2]" 1
318 1 33 PHE HA 1 36 GLY H 3.450 . 5.100 4.388 3.975 4.920 . 0 0 "[ . 1 . 2]" 1
319 1 13 TRP HE1 1 17 CYS HA 2.865 . 3.930 2.387 1.899 2.822 . 0 0 "[ . 1 . 2]" 1
320 1 13 TRP HE1 1 47 LYS HA 3.425 . 5.050 4.221 3.536 5.032 . 0 0 "[ . 1 . 2]" 1
321 1 13 TRP HZ2 1 17 CYS HA 2.605 . 3.410 2.260 1.968 2.571 . 0 0 "[ . 1 . 2]" 1
322 1 38 ALA MB 1 49 PHE H 3.310 . 4.820 4.291 3.939 4.441 . 0 0 "[ . 1 . 2]" 1
323 1 46 VAL H 1 46 VAL HB 2.545 . 3.290 2.671 2.507 3.019 . 0 0 "[ . 1 . 2]" 1
324 1 20 SER H 1 21 SER H 2.685 . 3.570 2.653 2.454 2.937 . 0 0 "[ . 1 . 2]" 1
325 1 13 TRP HE1 1 18 GLY H 3.325 . 4.850 4.161 3.513 4.857 0.007 16 0 "[ . 1 . 2]" 1
326 1 22 LYS HG2 1 22 LYS QZ 3.575 . 5.350 2.938 1.917 4.146 . 0 0 "[ . 1 . 2]" 1
327 1 22 LYS HG3 1 22 LYS QZ 3.575 . 5.350 2.841 1.927 4.127 . 0 0 "[ . 1 . 2]" 1
328 1 23 CYS H 1 23 CYS HB2 2.835 . 3.870 2.700 2.552 3.635 . 0 0 "[ . 1 . 2]" 1
329 1 23 CYS H 1 23 CYS HB3 2.835 . 3.870 2.430 2.261 2.674 . 0 0 "[ . 1 . 2]" 1
330 1 13 TRP HZ3 1 23 CYS H 3.155 . 4.510 3.656 3.094 4.225 . 0 0 "[ . 1 . 2]" 1
331 1 25 GLN HA 1 28 LYS QE 3.085 . 4.370 3.389 2.197 4.455 0.085 20 0 "[ . 1 . 2]" 1
332 1 25 GLN HA 1 28 LYS QB 2.790 . 3.780 2.761 2.396 3.384 . 0 0 "[ . 1 . 2]" 1
333 1 28 LYS QD 1 34 ALA HA 3.410 . 5.020 3.650 2.431 4.888 . 0 0 "[ . 1 . 2]" 1
334 1 26 GLN HA 1 29 ASP HB2 3.175 . 4.550 3.805 3.162 4.564 0.014 17 0 "[ . 1 . 2]" 1
335 1 26 GLN HA 1 29 ASP HB3 3.175 . 4.550 2.747 2.469 3.338 . 0 0 "[ . 1 . 2]" 1
336 1 27 CYS H 1 29 ASP H 3.565 . 5.330 4.027 3.762 4.299 . 0 0 "[ . 1 . 2]" 1
337 1 41 TYR HB2 1 46 VAL HA 3.270 . 4.740 3.765 3.363 4.291 . 0 0 "[ . 1 . 2]" 1
338 1 34 ALA MB 1 35 TYR HA 3.070 . 4.340 3.949 3.849 4.081 . 0 0 "[ . 1 . 2]" 1
339 1 29 ASP H 1 31 GLU H 3.435 . 5.070 4.255 3.603 5.012 . 0 0 "[ . 1 . 2]" 1
340 1 13 TRP HD1 1 17 CYS HA 3.540 . 5.280 4.628 3.970 5.254 . 0 0 "[ . 1 . 2]" 1
341 1 13 TRP HH2 1 23 CYS HA 3.090 . 4.380 4.087 3.110 4.443 0.063 10 0 "[ . 1 . 2]" 1
342 1 13 TRP HZ3 1 23 CYS HA 2.660 . 3.520 2.602 2.213 2.891 . 0 0 "[ . 1 . 2]" 1
343 1 13 TRP HD1 1 48 CYS HB2 3.140 . 4.480 4.005 3.426 4.300 . 0 0 "[ . 1 . 2]" 1
344 1 13 TRP HH2 1 22 LYS HB2 2.810 . 3.820 2.551 2.131 3.123 . 0 0 "[ . 1 . 2]" 1
345 1 13 TRP HH2 1 22 LYS HB3 2.810 . 3.820 3.026 2.435 3.765 . 0 0 "[ . 1 . 2]" 1
346 1 13 TRP HZ2 1 17 CYS HB2 3.270 . 4.740 4.269 3.345 4.778 0.038 10 0 "[ . 1 . 2]" 1
347 1 13 TRP HD1 1 17 CYS HB2 3.400 . 5.000 3.909 3.337 4.552 . 0 0 "[ . 1 . 2]" 1
348 1 13 TRP HD1 1 48 CYS HB3 3.140 . 4.480 3.849 3.294 4.496 0.016 15 0 "[ . 1 . 2]" 1
349 1 13 TRP HE1 1 17 CYS HB2 3.195 . 4.590 3.075 1.894 3.616 . 0 0 "[ . 1 . 2]" 1
350 1 16 HIS HD2 1 18 GLY HA2 3.260 . 4.720 3.701 3.260 4.391 . 0 0 "[ . 1 . 2]" 1
351 1 16 HIS HD2 1 18 GLY HA3 3.260 . 4.720 2.950 2.618 3.566 . 0 0 "[ . 1 . 2]" 1
352 1 16 HIS HE1 1 18 GLY HA2 3.630 . 5.460 4.772 4.189 5.293 . 0 0 "[ . 1 . 2]" 1
353 1 16 HIS HE1 1 18 GLY HA3 3.630 . 5.460 5.437 5.152 5.503 0.043 20 0 "[ . 1 . 2]" 1
354 1 16 HIS HE1 1 46 VAL HB 3.395 . 4.990 3.600 2.151 5.016 0.026 8 0 "[ . 1 . 2]" 1
355 1 16 HIS HE1 1 46 VAL MG1 3.285 . 4.770 3.612 2.373 4.449 . 0 0 "[ . 1 . 2]" 1
356 1 16 HIS HE1 1 46 VAL MG2 3.285 . 4.770 3.290 2.439 4.776 0.006 11 0 "[ . 1 . 2]" 1
357 1 28 LYS HA 1 33 PHE HA 3.560 . 5.320 5.025 4.591 5.366 0.046 8 0 "[ . 1 . 2]" 1
358 1 43 PHE HA 1 43 PHE QD 2.665 . 3.530 2.814 2.578 3.104 . 0 0 "[ . 1 . 2]" 1
359 1 12 THR MG 1 30 ARG HE 3.130 . 4.460 3.938 1.859 4.519 0.059 10 0 "[ . 1 . 2]" 1
360 1 34 ALA H 1 36 GLY H 3.305 . 4.810 4.008 3.791 4.240 . 0 0 "[ . 1 . 2]" 1
361 1 40 HIS HD2 1 41 TYR H 3.575 . 5.350 3.409 2.183 4.288 . 0 0 "[ . 1 . 2]" 1
362 1 41 TYR QD 1 45 SER HA 3.090 . 4.380 3.921 3.150 4.428 0.048 14 0 "[ . 1 . 2]" 1
363 1 41 TYR QE 1 45 SER HA 2.870 . 3.940 2.993 2.167 3.456 . 0 0 "[ . 1 . 2]" 1
364 1 41 TYR QD 1 46 VAL HA 2.940 . 4.080 3.373 2.797 3.964 . 0 0 "[ . 1 . 2]" 1
365 1 41 TYR QE 1 46 VAL HA 3.520 . 5.240 4.892 4.505 5.203 . 0 0 "[ . 1 . 2]" 1
366 1 41 TYR QE 1 43 PHE HA 2.800 . 3.800 3.440 2.740 3.799 . 0 0 "[ . 1 . 2]" 1
367 1 41 TYR QE 1 44 PRO HA 3.515 . 5.230 4.063 3.238 4.641 . 0 0 "[ . 1 . 2]" 1
368 1 41 TYR QD 1 43 PHE HB2 3.650 . 5.500 5.379 4.492 5.559 0.059 2 0 "[ . 1 . 2]" 1
369 1 41 TYR QD 1 46 VAL MG1 3.120 . 4.440 3.694 2.442 4.238 . 0 0 "[ . 1 . 2]" 1
370 1 35 TYR QE 1 53 GLN H 3.240 . 4.680 4.348 3.466 4.720 0.040 6 0 "[ . 1 . 2]" 1
371 1 35 TYR QD 1 52 ARG HA 3.165 . 4.530 3.855 3.055 4.417 . 0 0 "[ . 1 . 2]" 1
372 1 40 HIS HA 1 49 PHE QD 3.580 . 5.360 4.614 4.358 5.111 . 0 0 "[ . 1 . 2]" 1
373 1 7 ASP HB3 1 49 PHE QD 2.655 . 3.510 2.535 1.974 3.342 . 0 0 "[ . 1 . 2]" 1
374 1 35 TYR QD 1 51 LYS HB3 3.395 . 4.990 4.675 4.195 5.040 0.050 14 0 "[ . 1 . 2]" 1
375 1 34 ALA MB 1 35 TYR QD 2.845 . 3.890 3.327 2.610 3.922 0.032 14 0 "[ . 1 . 2]" 1
376 1 5 LEU MD1 1 35 TYR QD 2.760 . 3.720 2.713 2.341 3.221 . 0 0 "[ . 1 . 2]" 1
377 1 5 LEU MD1 1 35 TYR QE 3.160 . 4.520 3.515 3.065 4.113 . 0 0 "[ . 1 . 2]" 1
378 1 3 VAL MG1 1 35 TYR QE 2.990 . 4.180 3.094 2.236 4.213 0.033 16 0 "[ . 1 . 2]" 1
379 1 3 VAL MG2 1 35 TYR QE 2.990 . 4.180 3.455 2.528 4.203 0.023 3 0 "[ . 1 . 2]" 1
380 1 28 LYS HG2 1 36 GLY H 3.630 . 5.460 4.107 2.415 5.477 0.017 9 0 "[ . 1 . 2]" 1
381 1 28 LYS HG3 1 36 GLY H 3.630 . 5.460 3.697 3.237 4.105 . 0 0 "[ . 1 . 2]" 1
382 1 5 LEU MD2 1 35 TYR QD 2.760 . 3.720 2.866 2.413 3.217 . 0 0 "[ . 1 . 2]" 1
383 1 5 LEU MD2 1 35 TYR QE 3.160 . 4.520 2.984 2.527 3.304 . 0 0 "[ . 1 . 2]" 1
384 1 33 PHE HA 1 34 ALA MB 2.990 . 4.180 3.986 3.887 4.129 . 0 0 "[ . 1 . 2]" 1
385 1 43 PHE QD 1 44 PRO HA 2.685 . 3.570 2.828 2.473 3.386 . 0 0 "[ . 1 . 2]" 1
386 1 17 CYS HB3 1 39 CYS H 3.650 . 5.500 5.152 4.990 5.504 0.004 17 0 "[ . 1 . 2]" 1
387 1 41 TYR HA 1 46 VAL MG1 2.825 . 3.850 3.285 2.504 3.948 0.098 6 0 "[ . 1 . 2]" 1
388 1 41 TYR HA 1 46 VAL MG2 2.825 . 3.850 2.785 2.108 3.320 . 0 0 "[ . 1 . 2]" 1
389 1 40 HIS HA 1 46 VAL MG1 3.620 . 5.440 3.862 2.794 5.553 0.113 8 0 "[ . 1 . 2]" 1
390 1 40 HIS HA 1 46 VAL MG2 3.620 . 5.440 4.288 2.931 5.147 . 0 0 "[ . 1 . 2]" 1
391 1 40 HIS HA 1 47 LYS H 3.570 . 5.340 4.886 4.519 5.026 . 0 0 "[ . 1 . 2]" 1
392 1 7 ASP HA 1 49 PHE QD 3.235 . 4.670 4.053 3.647 4.696 0.026 17 0 "[ . 1 . 2]" 1
393 1 47 LYS HA 1 49 PHE QE 3.370 . 4.940 4.647 4.262 4.974 0.034 16 0 "[ . 1 . 2]" 1
394 1 9 PRO HA 1 49 PHE QD 2.820 . 3.840 3.141 2.369 3.546 . 0 0 "[ . 1 . 2]" 1
395 1 3 VAL HB 1 35 TYR QE 3.345 . 4.890 4.441 2.856 4.950 0.060 9 0 "[ . 1 . 2]" 1
396 1 42 GLN HB2 1 49 PHE QE 3.435 . 5.070 3.022 2.145 3.992 . 0 0 "[ . 1 . 2]" 1
397 1 42 GLN HB3 1 49 PHE QE 3.435 . 5.070 3.276 2.754 4.106 . 0 0 "[ . 1 . 2]" 1
398 1 40 HIS H 1 49 PHE QE 2.990 . 4.180 3.692 2.652 4.195 0.015 19 0 "[ . 1 . 2]" 1
399 1 5 LEU HA 1 5 LEU MD2 2.990 . 4.180 2.164 2.106 2.223 . 0 0 "[ . 1 . 2]" 1
400 1 17 CYS HB2 1 39 CYS HA 3.650 . 5.500 3.828 3.492 5.079 . 0 0 "[ . 1 . 2]" 1
401 1 38 ALA MB 1 39 CYS HA 3.375 . 4.950 4.237 4.101 4.293 . 0 0 "[ . 1 . 2]" 1
402 1 47 LYS HA 1 47 LYS HG2 2.930 . 4.060 3.380 3.044 3.845 . 0 0 "[ . 1 . 2]" 1
403 1 7 ASP HA 1 8 VAL MG2 3.650 . 5.500 3.791 3.463 5.506 0.006 18 0 "[ . 1 . 2]" 1
404 1 7 ASP HA 1 8 VAL MG1 3.650 . 5.500 4.791 3.690 5.499 . 0 0 "[ . 1 . 2]" 1
405 1 8 VAL MG1 1 9 PRO HD2 3.225 . 4.650 3.049 2.409 4.378 . 0 0 "[ . 1 . 2]" 1
406 1 8 VAL MG2 1 9 PRO HD2 3.225 . 4.650 3.927 2.408 4.225 . 0 0 "[ . 1 . 2]" 1
407 1 28 LYS QD 1 36 GLY HA3 3.465 . 5.130 3.578 2.881 4.475 . 0 0 "[ . 1 . 2]" 1
408 1 8 VAL MG2 1 52 ARG HD2 3.770 . 5.740 3.151 2.003 4.474 . 0 0 "[ . 1 . 2]" 1
409 1 8 VAL MG1 1 52 ARG HD3 3.770 . 5.740 4.095 2.107 5.201 . 0 0 "[ . 1 . 2]" 1
410 1 41 TYR HB2 1 46 VAL MG2 3.060 . 4.320 2.667 1.987 3.427 . 0 0 "[ . 1 . 2]" 1
411 1 41 TYR HB2 1 46 VAL MG1 3.060 . 4.320 3.684 3.340 4.295 . 0 0 "[ . 1 . 2]" 1
412 1 3 VAL MG1 1 53 GLN HG2 3.350 . 4.900 3.634 2.609 4.956 0.056 1 0 "[ . 1 . 2]" 1
413 1 3 VAL MG1 1 53 GLN HG3 3.350 . 4.900 3.399 1.856 4.918 0.018 9 0 "[ . 1 . 2]" 1
414 1 5 LEU HB2 1 5 LEU MD1 2.715 . 3.630 2.306 2.258 2.335 . 0 0 "[ . 1 . 2]" 1
415 1 5 LEU HB2 1 5 LEU MD2 2.715 . 3.630 3.198 3.185 3.208 . 0 0 "[ . 1 . 2]" 1
416 1 5 LEU HB3 1 5 LEU MD2 2.600 . 3.400 2.310 2.258 2.363 . 0 0 "[ . 1 . 2]" 1
417 1 5 LEU HB3 1 5 LEU MD1 2.600 . 3.400 2.422 2.345 2.483 . 0 0 "[ . 1 . 2]" 1
418 1 5 LEU HB3 1 51 LYS HB3 2.800 . 3.800 2.049 1.888 2.353 . 0 0 "[ . 1 . 2]" 1
419 1 7 ASP HA 1 8 VAL HA 3.530 . 5.260 4.372 4.295 4.425 . 0 0 "[ . 1 . 2]" 1
420 1 7 ASP HA 1 49 PHE HA 3.650 . 5.500 4.993 4.630 5.169 . 0 0 "[ . 1 . 2]" 1
421 1 13 TRP HH2 1 17 CYS HA 3.425 . 5.050 4.365 3.955 4.741 . 0 0 "[ . 1 . 2]" 1
422 1 8 VAL MG1 1 33 PHE QD 3.515 . 5.230 4.982 3.410 5.287 0.057 7 0 "[ . 1 . 2]" 1
423 1 8 VAL MG2 1 33 PHE QD 3.515 . 5.230 4.182 3.215 5.312 0.082 18 0 "[ . 1 . 2]" 1
424 1 41 TYR QD 1 46 VAL MG2 3.120 . 4.440 2.472 1.856 4.029 . 0 0 "[ . 1 . 2]" 1
425 1 41 TYR QD 1 42 GLN HB2 3.650 . 5.500 5.280 4.895 5.505 0.005 19 0 "[ . 1 . 2]" 1
426 1 41 TYR QD 1 42 GLN HB3 3.650 . 5.500 5.309 4.535 5.502 0.002 10 0 "[ . 1 . 2]" 1
427 1 41 TYR QD 1 43 PHE HA 3.265 . 4.730 4.512 3.452 4.783 0.053 20 0 "[ . 1 . 2]" 1
428 1 35 TYR QD 1 51 LYS HB2 3.040 . 4.280 4.297 4.125 4.383 0.103 1 0 "[ . 1 . 2]" 1
429 1 34 ALA MB 1 35 TYR QE 3.185 . 4.570 3.715 3.064 4.353 . 0 0 "[ . 1 . 2]" 1
430 1 4 LYS HA 1 4 LYS QD 2.660 . 3.520 2.575 1.981 3.275 . 0 0 "[ . 1 . 2]" 1
431 1 5 LEU HB2 1 51 LYS HA 3.170 . 4.540 4.490 4.299 4.572 0.032 18 0 "[ . 1 . 2]" 1
432 1 5 LEU HB3 1 51 LYS HA 2.800 . 3.800 3.401 3.191 3.673 . 0 0 "[ . 1 . 2]" 1
433 1 7 ASP HA 1 49 PHE HB3 3.375 . 4.950 3.061 2.735 3.341 . 0 0 "[ . 1 . 2]" 1
434 1 7 ASP HA 1 49 PHE HB2 3.335 . 4.870 4.354 4.045 4.813 . 0 0 "[ . 1 . 2]" 1
435 1 3 VAL MG2 1 53 GLN HG2 3.350 . 4.900 3.479 2.003 4.702 . 0 0 "[ . 1 . 2]" 1
436 1 3 VAL MG2 1 53 GLN HG3 3.350 . 4.900 3.310 1.981 4.753 . 0 0 "[ . 1 . 2]" 1
437 1 8 VAL MG1 1 9 PRO HD3 3.225 . 4.650 3.751 3.349 4.658 0.008 18 0 "[ . 1 . 2]" 1
438 1 8 VAL MG2 1 9 PRO HD3 3.225 . 4.650 4.321 3.387 4.681 0.031 2 0 "[ . 1 . 2]" 1
439 1 12 THR MG 1 30 ARG QB 3.150 . 4.500 3.109 2.016 4.397 . 0 0 "[ . 1 . 2]" 1
440 1 25 GLN HA 1 28 LYS QD 3.110 . 4.420 3.579 2.462 4.565 0.145 19 0 "[ . 1 . 2]" 1
441 1 28 LYS QD 1 36 GLY HA2 3.465 . 5.130 3.660 2.482 5.208 0.078 19 0 "[ . 1 . 2]" 1
442 1 28 LYS HA 1 28 LYS QD 3.065 . 4.330 4.084 3.957 4.263 . 0 0 "[ . 1 . 2]" 1
443 1 47 LYS HA 1 47 LYS HG3 2.930 . 4.060 2.746 2.471 3.173 . 0 0 "[ . 1 . 2]" 1
444 1 42 GLN HG2 1 43 PHE HA 3.515 . 5.230 4.281 4.109 4.534 . 0 0 "[ . 1 . 2]" 1
445 1 42 GLN HG3 1 43 PHE HA 3.515 . 5.230 5.267 5.170 5.318 0.088 15 0 "[ . 1 . 2]" 1
446 1 5 LEU HB2 1 6 CYS HA 3.305 . 4.810 4.662 4.490 4.814 0.004 17 0 "[ . 1 . 2]" 1
447 1 5 LEU HB3 1 52 ARG HA 3.250 . 4.700 4.732 4.466 4.809 0.109 3 0 "[ . 1 . 2]" 1
448 1 3 VAL H 1 3 VAL QG 2.615 . 3.430 2.133 1.865 2.540 . 0 0 "[ . 1 . 2]" 1
449 1 3 VAL HA 1 5 LEU QD 3.610 . 5.420 4.667 4.422 4.890 . 0 0 "[ . 1 . 2]" 1
450 1 3 VAL HB 1 5 LEU QD 3.390 . 4.980 3.667 2.712 4.388 . 0 0 "[ . 1 . 2]" 1
451 1 3 VAL QG 1 4 LYS H 2.755 . 3.710 2.646 2.229 3.548 . 0 0 "[ . 1 . 2]" 1
452 1 3 VAL QG 1 5 LEU QD 2.520 . 3.240 2.062 1.917 2.328 . 0 0 "[ . 1 . 2]" 1
453 1 3 VAL QG 1 53 GLN HA 3.325 . 4.850 3.252 2.309 4.241 . 0 0 "[ . 1 . 2]" 1
454 1 3 VAL QG 1 53 GLN QG 2.685 . 3.570 2.231 1.828 3.024 . 0 0 "[ . 1 . 2]" 1
455 1 3 VAL QG 1 53 GLN QE 3.375 . 4.950 3.395 1.797 4.183 0.003 19 0 "[ . 1 . 2]" 1
456 1 3 VAL QG 1 54 CYS H 3.205 . 4.610 3.552 2.286 4.630 0.020 16 0 "[ . 1 . 2]" 1
457 1 4 LYS HA 1 5 LEU QD 3.310 . 4.820 4.088 3.778 4.383 . 0 0 "[ . 1 . 2]" 1
458 1 5 LEU HA 1 5 LEU QD 2.425 . 3.050 2.153 2.097 2.211 . 0 0 "[ . 1 . 2]" 1
459 1 5 LEU HB2 1 5 LEU QD 2.395 . 2.990 2.256 2.214 2.282 . 0 0 "[ . 1 . 2]" 1
460 1 5 LEU QD 1 6 CYS H 2.750 . 3.700 3.529 3.416 3.624 . 0 0 "[ . 1 . 2]" 1
461 1 5 LEU QD 1 6 CYS HA 3.620 . 5.440 5.255 5.177 5.312 . 0 0 "[ . 1 . 2]" 1
462 1 5 LEU QD 1 35 TYR H 3.560 . 5.320 4.434 4.089 4.792 . 0 0 "[ . 1 . 2]" 1
463 1 5 LEU QD 1 35 TYR QB 2.570 . 3.340 2.345 2.000 2.635 . 0 0 "[ . 1 . 2]" 1
464 1 5 LEU QD 1 35 TYR QE 2.800 . 3.800 2.812 2.481 3.123 . 0 0 "[ . 1 . 2]" 1
465 1 5 LEU QD 1 51 LYS HB2 2.990 . 4.180 2.685 2.336 2.978 . 0 0 "[ . 1 . 2]" 1
466 1 5 LEU QD 1 51 LYS HB3 3.070 . 4.340 2.149 1.938 2.396 . 0 0 "[ . 1 . 2]" 1
467 1 5 LEU QD 1 52 ARG H 3.230 . 4.660 4.059 3.750 4.307 . 0 0 "[ . 1 . 2]" 1
468 1 5 LEU QD 1 53 GLN H 3.030 . 4.260 3.581 3.258 3.842 . 0 0 "[ . 1 . 2]" 1
469 1 5 LEU QD 1 53 GLN HA 2.500 . 3.200 1.994 1.876 2.175 . 0 0 "[ . 1 . 2]" 1
470 1 5 LEU QD 1 53 GLN QB 2.935 . 4.070 3.170 2.688 3.686 . 0 0 "[ . 1 . 2]" 1
471 1 5 LEU QD 1 53 GLN QG 2.730 . 3.660 2.641 2.038 3.246 . 0 0 "[ . 1 . 2]" 1
472 1 5 LEU QD 1 54 CYS H 2.870 . 3.940 3.054 2.764 3.513 . 0 0 "[ . 1 . 2]" 1
473 1 6 CYS H 1 6 CYS QB 2.565 . 3.330 2.558 2.445 2.668 . 0 0 "[ . 1 . 2]" 1
474 1 6 CYS H 1 54 CYS QB 3.185 . 4.570 3.951 3.547 4.372 . 0 0 "[ . 1 . 2]" 1
475 1 6 CYS QB 1 7 ASP H 2.615 . 3.430 3.041 2.714 3.387 . 0 0 "[ . 1 . 2]" 1
476 1 6 CYS QB 1 52 ARG H 3.190 . 4.580 3.547 3.254 3.964 . 0 0 "[ . 1 . 2]" 1
477 1 7 ASP H 1 8 VAL QG 3.620 . 5.440 4.301 4.037 5.258 . 0 0 "[ . 1 . 2]" 1
478 1 7 ASP HA 1 8 VAL QG 3.120 . 4.440 3.524 3.322 3.768 . 0 0 "[ . 1 . 2]" 1
479 1 8 VAL H 1 8 VAL QG 2.600 . 3.400 2.297 2.019 2.505 . 0 0 "[ . 1 . 2]" 1
480 1 8 VAL H 1 9 PRO QD 3.465 . 5.130 4.230 4.075 4.400 . 0 0 "[ . 1 . 2]" 1
481 1 8 VAL QG 1 9 PRO QD 2.630 . 3.460 2.693 2.344 3.205 . 0 0 "[ . 1 . 2]" 1
482 1 8 VAL QG 1 33 PHE QD 2.985 . 4.170 3.903 3.180 4.221 0.051 12 0 "[ . 1 . 2]" 1
483 1 8 VAL QG 1 50 CYS H 3.015 . 4.230 3.469 2.801 4.077 . 0 0 "[ . 1 . 2]" 1
484 1 8 VAL QG 1 52 ARG H 3.095 . 4.390 3.052 2.677 3.557 . 0 0 "[ . 1 . 2]" 1
485 1 8 VAL QG 1 52 ARG QD 2.640 . 3.480 2.361 1.971 2.920 . 0 0 "[ . 1 . 2]" 1
486 1 8 VAL MG1 1 52 ARG HD2 3.770 . 5.740 3.854 2.378 5.595 . 0 0 "[ . 1 . 2]" 1
487 1 8 VAL MG2 1 52 ARG HD3 3.770 . 5.740 3.449 2.314 5.426 . 0 0 "[ . 1 . 2]" 1
488 1 9 PRO QB 1 10 SER H 2.805 . 3.810 3.416 3.072 3.590 . 0 0 "[ . 1 . 2]" 1
489 1 9 PRO QD 1 49 PHE QD 3.045 . 4.290 2.981 2.556 3.471 . 0 0 "[ . 1 . 2]" 1
490 1 10 SER H 1 48 CYS QB 3.495 . 5.190 3.910 3.335 4.564 . 0 0 "[ . 1 . 2]" 1
491 1 10 SER QB 1 13 TRP H 3.050 . 4.300 2.889 2.120 3.719 . 0 0 "[ . 1 . 2]" 1
492 1 10 SER QB 1 13 TRP QB 2.990 . 4.180 2.381 1.985 2.796 . 0 0 "[ . 1 . 2]" 1
493 1 10 SER QB 1 13 TRP HD1 3.570 . 5.340 4.948 3.797 5.384 0.044 12 0 "[ . 1 . 2]" 1
494 1 10 SER QB 1 48 CYS H 3.420 . 5.040 3.999 3.176 5.077 0.037 19 0 "[ . 1 . 2]" 1
495 1 10 SER QB 1 48 CYS QB 2.980 . 4.160 2.533 2.090 3.543 . 0 0 "[ . 1 . 2]" 1
496 1 10 SER QB 1 50 CYS H 3.480 . 5.160 3.755 2.834 4.906 . 0 0 "[ . 1 . 2]" 1
497 1 11 GLY QA 1 12 THR MG 3.130 . 4.460 4.016 3.513 4.475 0.015 17 0 "[ . 1 . 2]" 1
498 1 13 TRP QB 1 13 TRP HD1 2.575 . 3.350 2.732 2.523 2.940 . 0 0 "[ . 1 . 2]" 1
499 1 13 TRP QB 1 48 CYS QB 2.820 . 3.840 2.237 1.856 2.815 . 0 0 "[ . 1 . 2]" 1
500 1 13 TRP HD1 1 48 CYS QB 2.870 . 3.940 3.481 3.037 3.893 . 0 0 "[ . 1 . 2]" 1
501 1 13 TRP HZ3 1 26 GLN QE 3.510 . 5.220 4.065 3.422 5.022 . 0 0 "[ . 1 . 2]" 1
502 1 13 TRP HZ2 1 22 LYS QB 3.455 . 5.110 4.430 3.781 5.035 . 0 0 "[ . 1 . 2]" 1
503 1 13 TRP HH2 1 22 LYS QB 2.535 . 3.270 2.410 2.077 2.980 . 0 0 "[ . 1 . 2]" 1
504 1 15 GLY QA 1 16 HIS H 2.460 . 3.120 2.127 2.027 2.222 . 0 0 "[ . 1 . 2]" 1
505 1 16 HIS H 1 16 HIS QB 2.500 . 3.200 2.268 2.162 2.564 . 0 0 "[ . 1 . 2]" 1
506 1 16 HIS QB 1 16 HIS HD2 2.645 . 3.490 2.693 2.636 2.748 . 0 0 "[ . 1 . 2]" 1
507 1 16 HIS HD2 1 18 GLY QA 2.875 . 3.950 2.833 2.545 3.348 . 0 0 "[ . 1 . 2]" 1
508 1 16 HIS HD2 1 46 VAL QG 3.620 . 5.440 4.914 4.368 5.449 0.009 4 0 "[ . 1 . 2]" 1
509 1 16 HIS HE1 1 18 GLY QA 3.225 . 4.650 4.467 4.045 4.673 0.023 13 0 "[ . 1 . 2]" 1
510 1 16 HIS HE1 1 46 VAL QG 2.795 . 3.790 2.717 2.367 3.222 . 0 0 "[ . 1 . 2]" 1
511 1 17 CYS H 1 46 VAL QG 2.960 . 4.120 2.940 2.394 3.317 . 0 0 "[ . 1 . 2]" 1
512 1 17 CYS HA 1 46 VAL QG 3.430 . 5.060 4.457 4.034 4.872 . 0 0 "[ . 1 . 2]" 1
513 1 17 CYS HB2 1 39 CYS QB 3.220 . 4.640 3.728 3.363 4.061 . 0 0 "[ . 1 . 2]" 1
514 1 17 CYS HB3 1 46 VAL QG 2.595 . 3.390 2.154 1.966 2.674 . 0 0 "[ . 1 . 2]" 1
515 1 19 SER H 1 19 SER QB 2.560 . 3.320 2.650 2.347 3.111 . 0 0 "[ . 1 . 2]" 1
516 1 19 SER QB 1 22 LYS H 2.760 . 3.720 2.846 2.443 3.178 . 0 0 "[ . 1 . 2]" 1
517 1 19 SER QB 1 22 LYS QB 3.235 . 4.670 2.218 1.957 3.202 . 0 0 "[ . 1 . 2]" 1
518 1 19 SER QB 1 22 LYS QZ 3.570 . 5.340 3.856 2.254 5.285 . 0 0 "[ . 1 . 2]" 1
519 1 19 SER QB 1 23 CYS H 3.235 . 4.670 3.708 3.363 4.681 0.011 16 0 "[ . 1 . 2]" 1
520 1 20 SER H 1 20 SER QB 2.710 . 3.620 2.434 2.208 2.687 . 0 0 "[ . 1 . 2]" 1
521 1 22 LYS H 1 22 LYS QB 2.465 . 3.130 2.422 2.310 2.473 . 0 0 "[ . 1 . 2]" 1
522 1 22 LYS H 1 22 LYS QG 2.715 . 3.630 2.469 2.292 2.899 . 0 0 "[ . 1 . 2]" 1
523 1 22 LYS QB 1 23 CYS H 2.830 . 3.860 2.684 2.353 2.927 . 0 0 "[ . 1 . 2]" 1
524 1 23 CYS H 1 23 CYS QB 2.550 . 3.300 2.246 2.153 2.506 . 0 0 "[ . 1 . 2]" 1
525 1 23 CYS QB 1 24 SER H 2.710 . 3.620 2.569 2.281 3.476 . 0 0 "[ . 1 . 2]" 1
526 1 24 SER H 1 24 SER QB 2.500 . 3.200 2.542 2.187 2.762 . 0 0 "[ . 1 . 2]" 1
527 1 24 SER QB 1 27 CYS H 3.565 . 5.330 5.119 4.837 5.379 0.049 18 0 "[ . 1 . 2]" 1
528 1 24 SER QB 1 28 LYS H 3.390 . 4.980 4.824 4.576 5.063 0.083 17 0 "[ . 1 . 2]" 1
529 1 24 SER QB 1 37 GLY H 2.520 . 3.240 2.435 1.798 3.311 0.071 19 0 "[ . 1 . 2]" 1
530 1 24 SER QB 1 37 GLY QA 3.250 . 4.700 3.952 2.476 4.740 0.040 10 0 "[ . 1 . 2]" 1
531 1 24 SER QB 1 38 ALA MB 3.570 . 5.340 4.838 4.330 5.409 0.069 7 0 "[ . 1 . 2]" 1
532 1 25 GLN H 1 25 GLN QG 2.925 . 4.050 3.394 2.198 4.053 0.003 8 0 "[ . 1 . 2]" 1
533 1 25 GLN HA 1 28 LYS QG 3.190 . 4.580 4.058 3.523 4.615 0.035 9 0 "[ . 1 . 2]" 1
534 1 26 GLN H 1 26 GLN QB 2.410 . 3.020 2.238 2.184 2.287 . 0 0 "[ . 1 . 2]" 1
535 1 26 GLN HA 1 26 GLN QG 2.575 . 3.350 2.457 2.326 2.552 . 0 0 "[ . 1 . 2]" 1
536 1 26 GLN HA 1 29 ASP QB 2.795 . 3.790 2.685 2.386 3.258 . 0 0 "[ . 1 . 2]" 1
537 1 26 GLN QB 1 27 CYS H 2.580 . 3.360 2.453 2.244 2.643 . 0 0 "[ . 1 . 2]" 1
538 1 26 GLN QE 1 26 GLN QG 2.485 . 3.170 2.237 2.098 2.698 . 0 0 "[ . 1 . 2]" 1
539 1 27 CYS H 1 27 CYS QB 2.550 . 3.300 2.306 2.120 2.695 . 0 0 "[ . 1 . 2]" 1
540 1 27 CYS QB 1 28 LYS H 2.730 . 3.660 2.682 2.197 3.601 . 0 0 "[ . 1 . 2]" 1
541 1 28 LYS H 1 28 LYS QG 3.190 . 4.580 3.032 2.077 4.002 . 0 0 "[ . 1 . 2]" 1
542 1 28 LYS QB 1 36 GLY QA 3.090 . 4.380 3.254 2.086 4.151 . 0 0 "[ . 1 . 2]" 1
543 1 28 LYS QG 1 36 GLY H 3.190 . 4.580 3.285 2.373 3.993 . 0 0 "[ . 1 . 2]" 1
544 1 28 LYS QG 1 36 GLY QA 3.145 . 4.490 2.845 1.956 4.243 . 0 0 "[ . 1 . 2]" 1
545 1 28 LYS QD 1 36 GLY QA 3.150 . 4.500 3.190 2.378 4.131 . 0 0 "[ . 1 . 2]" 1
546 1 30 ARG H 1 30 ARG QG 2.750 . 3.700 2.943 2.209 3.868 0.168 18 0 "[ . 1 . 2]" 1
547 1 31 GLU H 1 31 GLU QB 2.670 . 3.540 2.637 2.221 3.395 . 0 0 "[ . 1 . 2]" 1
548 1 31 GLU H 1 31 GLU QG 2.785 . 3.770 2.961 2.456 3.814 0.044 18 0 "[ . 1 . 2]" 1
549 1 32 HIS H 1 32 HIS QB 2.735 . 3.670 2.596 2.373 3.054 . 0 0 "[ . 1 . 2]" 1
550 1 33 PHE H 1 33 PHE QB 2.535 . 3.270 2.613 2.395 2.890 . 0 0 "[ . 1 . 2]" 1
551 1 33 PHE QB 1 34 ALA H 3.060 . 4.320 3.282 2.406 3.787 . 0 0 "[ . 1 . 2]" 1
552 1 33 PHE QB 1 35 TYR H 3.125 . 4.450 3.005 2.388 3.491 . 0 0 "[ . 1 . 2]" 1
553 1 33 PHE QB 1 50 CYS QB 3.040 . 4.280 3.100 2.352 3.968 . 0 0 "[ . 1 . 2]" 1
554 1 33 PHE QD 1 50 CYS QB 2.675 . 3.550 2.740 2.213 3.145 . 0 0 "[ . 1 . 2]" 1
555 1 33 PHE QD 1 52 ARG QB 2.810 . 3.820 2.782 2.104 3.560 . 0 0 "[ . 1 . 2]" 1
556 1 33 PHE QE 1 50 CYS QB 3.160 . 4.520 3.269 2.550 4.326 . 0 0 "[ . 1 . 2]" 1
557 1 35 TYR H 1 35 TYR QB 2.490 . 3.180 2.428 2.336 2.510 . 0 0 "[ . 1 . 2]" 1
558 1 35 TYR QB 1 36 GLY H 3.055 . 4.310 3.372 2.960 3.681 . 0 0 "[ . 1 . 2]" 1
559 1 35 TYR QB 1 51 LYS HB2 2.845 . 3.890 2.362 2.043 2.650 . 0 0 "[ . 1 . 2]" 1
560 1 35 TYR QD 1 53 GLN QB 3.390 . 4.980 3.607 2.581 4.985 0.005 20 0 "[ . 1 . 2]" 1
561 1 35 TYR QD 1 53 GLN QG 3.175 . 4.550 3.986 2.630 4.638 0.088 16 0 "[ . 1 . 2]" 1
562 1 35 TYR QE 1 53 GLN QB 2.935 . 4.070 2.737 1.945 4.116 0.046 20 0 "[ . 1 . 2]" 1
563 1 36 GLY QA 1 37 GLY H 2.340 . 2.880 2.147 2.038 2.504 . 0 0 "[ . 1 . 2]" 1
564 1 37 GLY QA 1 38 ALA MB 2.855 . 3.910 3.609 3.554 3.739 . 0 0 "[ . 1 . 2]" 1
565 1 37 GLY QA 1 51 LYS H 2.915 . 4.030 2.462 1.842 3.523 . 0 0 "[ . 1 . 2]" 1
566 1 39 CYS H 1 39 CYS QB 2.545 . 3.290 2.443 2.406 2.536 . 0 0 "[ . 1 . 2]" 1
567 1 39 CYS HA 1 40 HIS QB 3.305 . 4.810 3.984 3.769 4.086 . 0 0 "[ . 1 . 2]" 1
568 1 39 CYS HA 1 46 VAL QG 3.030 . 4.260 3.264 2.969 3.811 . 0 0 "[ . 1 . 2]" 1
569 1 39 CYS QB 1 40 HIS H 2.735 . 3.670 3.231 2.947 3.446 . 0 0 "[ . 1 . 2]" 1
570 1 39 CYS QB 1 46 VAL QG 2.425 . 3.050 1.960 1.840 2.201 . 0 0 "[ . 1 . 2]" 1
571 1 40 HIS H 1 46 VAL QG 2.745 . 3.690 2.833 2.543 3.050 . 0 0 "[ . 1 . 2]" 1
572 1 40 HIS H 1 47 LYS QB 3.505 . 5.210 4.340 3.990 4.601 . 0 0 "[ . 1 . 2]" 1
573 1 40 HIS HA 1 46 VAL QG 2.920 . 4.040 3.181 2.755 3.629 . 0 0 "[ . 1 . 2]" 1
574 1 40 HIS QB 1 46 VAL QG 3.215 . 4.630 4.124 3.838 4.498 . 0 0 "[ . 1 . 2]" 1
575 1 40 HIS QB 1 47 LYS H 3.260 . 4.720 4.304 4.093 4.533 . 0 0 "[ . 1 . 2]" 1
576 1 40 HIS QB 1 49 PHE H 3.570 . 5.340 3.952 3.315 4.798 . 0 0 "[ . 1 . 2]" 1
577 1 40 HIS QB 1 49 PHE QD 2.715 . 3.630 2.263 2.035 2.923 . 0 0 "[ . 1 . 2]" 1
578 1 41 TYR H 1 46 VAL QG 3.000 . 4.200 3.240 2.908 3.582 . 0 0 "[ . 1 . 2]" 1
579 1 41 TYR HB2 1 46 VAL QG 2.755 . 3.710 2.590 1.978 3.293 . 0 0 "[ . 1 . 2]" 1
580 1 41 TYR QD 1 42 GLN QB 3.315 . 4.830 4.712 4.207 4.872 0.042 16 0 "[ . 1 . 2]" 1
581 1 41 TYR QD 1 46 VAL QG 2.515 . 3.230 2.194 1.852 2.966 . 0 0 "[ . 1 . 2]" 1
582 1 41 TYR QE 1 46 VAL QG 2.850 . 3.900 3.423 2.903 3.923 0.023 7 0 "[ . 1 . 2]" 1
583 1 42 GLN H 1 42 GLN QB 2.625 . 3.450 2.576 2.320 2.696 . 0 0 "[ . 1 . 2]" 1
584 1 42 GLN H 1 42 GLN QG 3.185 . 4.570 4.018 3.944 4.088 . 0 0 "[ . 1 . 2]" 1
585 1 42 GLN H 1 46 VAL QG 3.290 . 4.780 3.953 3.241 4.424 . 0 0 "[ . 1 . 2]" 1
586 1 42 GLN HA 1 42 GLN QE 3.560 . 5.320 4.609 3.958 4.942 . 0 0 "[ . 1 . 2]" 1
587 1 42 GLN QB 1 42 GLN QE 2.985 . 4.170 2.983 1.809 3.508 . 0 0 "[ . 1 . 2]" 1
588 1 42 GLN QB 1 49 PHE QE 3.120 . 4.440 2.735 2.121 3.302 . 0 0 "[ . 1 . 2]" 1
589 1 42 GLN QG 1 43 PHE H 3.055 . 4.310 2.341 1.810 2.907 . 0 0 "[ . 1 . 2]" 1
590 1 43 PHE HA 1 44 PRO QB 3.180 . 4.560 3.752 3.515 3.965 . 0 0 "[ . 1 . 2]" 1
591 1 44 PRO QG 1 45 SER H 3.050 . 4.300 3.633 2.896 4.113 . 0 0 "[ . 1 . 2]" 1
592 1 44 PRO QD 1 45 SER H 2.840 . 3.880 2.374 2.098 2.761 . 0 0 "[ . 1 . 2]" 1
593 1 45 SER H 1 45 SER QB 2.695 . 3.590 2.905 2.552 3.267 . 0 0 "[ . 1 . 2]" 1
594 1 45 SER QB 1 46 VAL H 2.535 . 3.270 2.742 2.219 3.333 0.063 20 0 "[ . 1 . 2]" 1
595 1 46 VAL H 1 46 VAL QG 2.560 . 3.320 2.038 1.887 2.249 . 0 0 "[ . 1 . 2]" 1
596 1 46 VAL QG 1 47 LYS H 2.640 . 3.480 2.760 2.538 3.028 . 0 0 "[ . 1 . 2]" 1
597 1 46 VAL QG 1 47 LYS HA 2.815 . 3.830 3.712 3.525 3.874 0.044 10 0 "[ . 1 . 2]" 1
598 1 47 LYS H 1 47 LYS QG 3.120 . 4.440 4.099 4.035 4.175 . 0 0 "[ . 1 . 2]" 1
599 1 47 LYS HA 1 47 LYS QD 2.990 . 4.180 3.384 2.052 4.240 0.060 17 0 "[ . 1 . 2]" 1
600 1 47 LYS QB 1 48 CYS H 2.850 . 3.900 3.261 2.909 3.611 . 0 0 "[ . 1 . 2]" 1
601 1 47 LYS QB 1 49 PHE QD 3.155 . 4.510 3.430 2.813 4.255 . 0 0 "[ . 1 . 2]" 1
602 1 47 LYS QG 1 48 CYS H 3.185 . 4.570 2.022 1.778 2.772 0.022 8 0 "[ . 1 . 2]" 1
603 1 48 CYS H 1 48 CYS QB 2.385 . 2.970 2.240 2.175 2.378 . 0 0 "[ . 1 . 2]" 1
604 1 50 CYS H 1 50 CYS QB 2.655 . 3.510 2.404 2.330 2.534 . 0 0 "[ . 1 . 2]" 1
605 1 50 CYS QB 1 51 LYS H 2.665 . 3.530 2.909 2.626 3.409 . 0 0 "[ . 1 . 2]" 1
606 1 51 LYS H 1 51 LYS QG 2.925 . 4.050 2.580 2.096 2.955 . 0 0 "[ . 1 . 2]" 1
607 1 52 ARG H 1 52 ARG QB 2.720 . 3.640 2.821 2.684 3.054 . 0 0 "[ . 1 . 2]" 1
608 1 52 ARG H 1 52 ARG QG 2.735 . 3.670 2.260 2.130 2.371 . 0 0 "[ . 1 . 2]" 1
609 1 52 ARG QG 1 53 GLN H 2.935 . 4.070 3.704 3.427 3.947 . 0 0 "[ . 1 . 2]" 1
610 1 53 GLN H 1 53 GLN QB 2.395 . 2.990 2.272 2.164 2.458 . 0 0 "[ . 1 . 2]" 1
611 1 53 GLN H 1 53 GLN QG 2.995 . 4.190 3.425 2.119 3.987 . 0 0 "[ . 1 . 2]" 1
612 1 53 GLN HA 1 53 GLN QG 2.770 . 3.740 2.421 2.331 2.482 . 0 0 "[ . 1 . 2]" 1
613 1 54 CYS H 1 54 CYS QB 2.615 . 3.430 2.536 2.386 2.983 . 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 30
_Distance_constraint_stats_list.Viol_count 103
_Distance_constraint_stats_list.Viol_total 55.419
_Distance_constraint_stats_list.Viol_max 0.127
_Distance_constraint_stats_list.Viol_rms 0.0144
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0046
_Distance_constraint_stats_list.Viol_average_violations_only 0.0269
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 4 LYS 0.016 0.009 9 0 "[ . 1 . 2]"
1 6 CYS 0.187 0.072 9 0 "[ . 1 . 2]"
1 8 VAL 0.001 0.001 19 0 "[ . 1 . 2]"
1 21 SER 0.198 0.054 20 0 "[ . 1 . 2]"
1 22 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 SER 0.271 0.056 18 0 "[ . 1 . 2]"
1 25 GLN 0.546 0.054 20 0 "[ . 1 . 2]"
1 26 GLN 0.027 0.013 5 0 "[ . 1 . 2]"
1 27 CYS 0.952 0.127 11 0 "[ . 1 . 2]"
1 28 LYS 0.271 0.056 18 0 "[ . 1 . 2]"
1 29 ASP 0.348 0.049 12 0 "[ . 1 . 2]"
1 30 ARG 0.027 0.013 5 0 "[ . 1 . 2]"
1 31 GLU 0.952 0.127 11 0 "[ . 1 . 2]"
1 33 PHE 0.557 0.069 2 0 "[ . 1 . 2]"
1 36 GLY 0.557 0.069 2 0 "[ . 1 . 2]"
1 38 ALA 0.039 0.016 20 0 "[ . 1 . 2]"
1 40 HIS 0.174 0.081 15 0 "[ . 1 . 2]"
1 47 LYS 0.174 0.081 15 0 "[ . 1 . 2]"
1 49 PHE 0.039 0.016 20 0 "[ . 1 . 2]"
1 50 CYS 0.001 0.001 19 0 "[ . 1 . 2]"
1 52 ARG 0.187 0.072 9 0 "[ . 1 . 2]"
1 54 CYS 0.016 0.009 9 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 6 CYS H 1 52 ARG O 0.000 . 2.000 1.889 1.760 2.001 0.001 15 0 "[ . 1 . 2]" 2
2 1 6 CYS N 1 52 ARG O 0.000 . 3.000 2.834 2.717 2.924 . 0 0 "[ . 1 . 2]" 2
3 1 8 VAL H 1 50 CYS O 0.000 . 2.000 1.787 1.700 2.001 0.001 19 0 "[ . 1 . 2]" 2
4 1 8 VAL N 1 50 CYS O 0.000 . 3.000 2.754 2.664 2.929 . 0 0 "[ . 1 . 2]" 2
5 1 21 SER O 1 25 GLN H 0.000 . 2.000 1.965 1.799 2.054 0.054 20 0 "[ . 1 . 2]" 2
6 1 21 SER O 1 25 GLN N 0.000 . 3.000 2.914 2.764 3.012 0.012 20 0 "[ . 1 . 2]" 2
7 1 22 LYS O 1 26 GLN H 0.000 . 2.000 1.866 1.747 1.998 . 0 0 "[ . 1 . 2]" 2
8 1 22 LYS O 1 26 GLN N 0.000 . 3.000 2.813 2.703 2.933 . 0 0 "[ . 1 . 2]" 2
9 1 24 SER O 1 28 LYS H 0.000 . 2.000 1.949 1.770 2.056 0.056 18 0 "[ . 1 . 2]" 2
10 1 24 SER O 1 28 LYS N 0.000 . 3.000 2.886 2.751 3.019 0.019 11 0 "[ . 1 . 2]" 2
11 1 25 GLN O 1 29 ASP H 0.000 . 2.000 1.978 1.744 2.049 0.049 12 0 "[ . 1 . 2]" 2
12 1 25 GLN O 1 29 ASP N 0.000 . 3.000 2.819 2.671 2.959 . 0 0 "[ . 1 . 2]" 2
13 1 26 GLN O 1 30 ARG H 0.000 . 2.000 1.890 1.706 2.013 0.013 5 0 "[ . 1 . 2]" 2
14 1 26 GLN O 1 30 ARG N 0.000 . 3.000 2.834 2.659 2.977 . 0 0 "[ . 1 . 2]" 2
15 1 27 CYS O 1 31 GLU H 0.000 . 2.000 2.016 1.783 2.127 0.127 11 0 "[ . 1 . 2]" 2
16 1 27 CYS O 1 31 GLU N 0.000 . 3.000 2.902 2.757 3.076 0.076 11 0 "[ . 1 . 2]" 2
17 1 33 PHE O 1 36 GLY H 0.000 . 2.000 2.024 1.949 2.069 0.069 2 0 "[ . 1 . 2]" 2
18 1 33 PHE O 1 36 GLY N 0.000 . 3.000 2.926 2.846 3.004 0.004 20 0 "[ . 1 . 2]" 2
19 1 38 ALA H 1 49 PHE O 0.000 . 2.000 1.909 1.808 2.016 0.016 20 0 "[ . 1 . 2]" 2
20 1 38 ALA N 1 49 PHE O 0.000 . 3.000 2.841 2.762 2.949 . 0 0 "[ . 1 . 2]" 2
21 1 40 HIS H 1 47 LYS O 0.000 . 2.000 1.859 1.741 2.009 0.009 14 0 "[ . 1 . 2]" 2
22 1 40 HIS N 1 47 LYS O 0.000 . 3.000 2.825 2.722 2.963 . 0 0 "[ . 1 . 2]" 2
23 1 40 HIS O 1 47 LYS H 0.000 . 2.000 1.930 1.746 2.081 0.081 15 0 "[ . 1 . 2]" 2
24 1 40 HIS O 1 47 LYS N 0.000 . 3.000 2.862 2.704 2.989 . 0 0 "[ . 1 . 2]" 2
25 1 38 ALA O 1 49 PHE H 0.000 . 2.000 1.828 1.725 2.006 0.006 15 0 "[ . 1 . 2]" 2
26 1 38 ALA O 1 49 PHE N 0.000 . 3.000 2.797 2.707 2.966 . 0 0 "[ . 1 . 2]" 2
27 1 6 CYS O 1 52 ARG H 0.000 . 2.000 1.936 1.809 2.072 0.072 9 0 "[ . 1 . 2]" 2
28 1 6 CYS O 1 52 ARG N 0.000 . 3.000 2.893 2.770 3.020 0.020 9 0 "[ . 1 . 2]" 2
29 1 4 LYS O 1 54 CYS H 0.000 . 2.000 1.877 1.726 2.009 0.009 9 0 "[ . 1 . 2]" 2
30 1 4 LYS O 1 54 CYS N 0.000 . 3.000 2.816 2.697 2.977 . 0 0 "[ . 1 . 2]" 2
stop_
save_
Contact the webmaster for help, if required. Monday, June 24, 2024 12:57:12 PM GMT (wattos1)