NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
448325 |
2nsv   |
7326 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2nsv
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 725
_Distance_constraint_stats_list.Viol_count 1162
_Distance_constraint_stats_list.Viol_total 1704.158
_Distance_constraint_stats_list.Viol_max 0.971
_Distance_constraint_stats_list.Viol_rms 0.0394
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0059
_Distance_constraint_stats_list.Viol_average_violations_only 0.0733
_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 PRO 1.233 0.086 7 0 "[ . 1 . 2]"
1 3 GLU 1.462 0.614 8 1 "[ . + 1 . 2]"
1 4 ASP 0.614 0.614 8 1 "[ . + 1 . 2]"
1 5 TRP 8.768 0.715 19 3 "[ . 1 *-. +2]"
1 6 PHE 2.476 0.107 1 0 "[ . 1 . 2]"
1 7 THR 2.101 0.439 3 0 "[ . 1 . 2]"
1 8 PRO 0.344 0.055 17 0 "[ . 1 . 2]"
1 9 ASP 7.330 0.557 11 1 "[ . 1+ . 2]"
1 10 THR 5.728 0.557 11 1 "[ . 1+ . 2]"
1 11 CYS 0.423 0.050 17 0 "[ . 1 . 2]"
1 12 ALA 0.091 0.027 19 0 "[ . 1 . 2]"
1 13 TYR 1.117 0.194 1 0 "[ . 1 . 2]"
1 14 GLY 0.648 0.194 1 0 "[ . 1 . 2]"
1 15 ASP 4.887 0.398 13 0 "[ . 1 . 2]"
1 16 SER 5.000 0.367 11 0 "[ . 1 . 2]"
1 17 ASN 0.485 0.046 1 0 "[ . 1 . 2]"
1 18 THR 0.281 0.066 2 0 "[ . 1 . 2]"
1 19 ALA 4.137 0.398 13 0 "[ . 1 . 2]"
1 20 TRP 4.730 0.105 7 0 "[ . 1 . 2]"
1 21 THR 0.804 0.066 2 0 "[ . 1 . 2]"
1 22 THR 0.278 0.033 6 0 "[ . 1 . 2]"
1 23 CYS 1.433 0.109 15 0 "[ . 1 . 2]"
1 24 THR 1.348 0.090 19 0 "[ . 1 . 2]"
1 25 THR 0.082 0.050 15 0 "[ . 1 . 2]"
1 26 PRO 0.274 0.034 14 0 "[ . 1 . 2]"
1 27 GLY 0.035 0.022 15 0 "[ . 1 . 2]"
1 28 GLN 0.222 0.153 4 0 "[ . 1 . 2]"
1 29 THR 0.066 0.015 11 0 "[ . 1 . 2]"
1 30 CYS 6.994 0.971 15 2 "[ . 1 + - 2]"
1 31 TYR 3.497 0.101 15 0 "[ . 1 . 2]"
1 32 THR 0.034 0.016 15 0 "[ . 1 . 2]"
1 33 CYS 0.713 0.085 11 0 "[ . 1 . 2]"
1 34 CYS 6.654 0.717 2 5 "[ + *. - *1 . *]"
1 35 SER 1.793 0.378 18 0 "[ . 1 . 2]"
1 36 SER 0.399 0.053 14 0 "[ . 1 . 2]"
1 37 CYS 0.917 0.067 19 0 "[ . 1 . 2]"
1 38 PHE 2.749 0.401 10 0 "[ . 1 . 2]"
1 39 ASP 9.638 0.716 18 3 "[ **. 1 . + 2]"
1 40 VAL 3.771 0.716 18 1 "[ . 1 . + 2]"
1 41 VAL 1.992 0.682 3 3 "[ +*. 1 . - 2]"
1 42 GLY 13.051 0.715 19 4 "[ . 1 -**. +2]"
1 43 GLU 7.814 0.717 2 5 "[ + *. - *1 . *]"
1 44 GLN 7.886 0.563 19 2 "[ . 1- . +2]"
1 45 ALA 7.115 0.548 19 2 "[ . 1 - . +2]"
1 46 CYS 8.721 0.485 14 0 "[ . 1 . 2]"
1 47 GLN 8.945 0.572 5 3 "[ + 1- . *2]"
1 48 MET 0.743 0.572 5 1 "[ + 1 . 2]"
1 49 SER 0.011 0.008 6 0 "[ . 1 . 2]"
1 50 ALA 0.312 0.031 7 0 "[ . 1 . 2]"
1 51 GLN 0.171 0.027 12 0 "[ . 1 . 2]"
1 52 CYS 5.758 0.971 15 2 "[ . 1 + - 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 4 ASP QB 1 5 TRP HE1 . . 4.680 2.600 2.331 2.908 . 0 0 "[ . 1 . 2]" 1
2 1 5 TRP HE1 1 41 VAL QG . . 3.820 2.282 2.007 2.429 . 0 0 "[ . 1 . 2]" 1
3 1 32 THR H 1 33 CYS H . . 3.430 2.469 2.191 2.668 . 0 0 "[ . 1 . 2]" 1
4 1 32 THR H 1 34 CYS H . . 4.370 3.807 3.559 4.112 . 0 0 "[ . 1 . 2]" 1
5 1 30 CYS H 1 31 TYR H . . 4.740 2.733 2.466 3.058 . 0 0 "[ . 1 . 2]" 1
6 1 30 CYS HA 1 31 TYR H . . 3.560 3.638 3.568 3.650 0.090 2 0 "[ . 1 . 2]" 1
7 1 31 TYR H 1 50 ALA MB . . 4.510 4.374 3.979 4.541 0.031 7 0 "[ . 1 . 2]" 1
8 1 18 THR H 1 19 ALA H . . 3.230 2.588 2.462 2.756 . 0 0 "[ . 1 . 2]" 1
9 1 20 TRP H 1 22 THR H . . 5.070 4.416 3.988 4.654 . 0 0 "[ . 1 . 2]" 1
10 1 27 GLY H 1 28 GLN H . . 4.700 4.167 3.905 4.330 . 0 0 "[ . 1 . 2]" 1
11 1 27 GLY H 1 30 CYS H . . 4.300 4.115 3.918 4.271 . 0 0 "[ . 1 . 2]" 1
12 1 46 CYS H 1 48 MET H . . 4.710 4.404 4.116 4.625 . 0 0 "[ . 1 . 2]" 1
13 1 46 CYS H 1 47 GLN H . . 3.320 2.418 2.294 2.525 . 0 0 "[ . 1 . 2]" 1
14 1 13 TYR H 1 14 GLY H . . 5.170 4.525 4.265 4.628 . 0 0 "[ . 1 . 2]" 1
15 1 39 ASP H 1 40 VAL H . . 4.820 3.173 2.734 3.289 . 0 0 "[ . 1 . 2]" 1
16 1 38 PHE H 1 39 ASP H . . 4.900 4.396 4.386 4.537 . 0 0 "[ . 1 . 2]" 1
17 1 39 ASP H 1 43 GLU H . . 4.920 3.353 3.203 3.503 . 0 0 "[ . 1 . 2]" 1
18 1 39 ASP H 1 42 GLY H . . 4.530 3.078 2.755 3.425 . 0 0 "[ . 1 . 2]" 1
19 1 38 PHE HB3 1 39 ASP H . . 3.840 2.351 2.217 2.483 . 0 0 "[ . 1 . 2]" 1
20 1 33 CYS H 1 34 CYS H . . 3.310 2.488 2.191 2.754 . 0 0 "[ . 1 . 2]" 1
21 1 38 PHE HB3 1 42 GLY H . . 4.780 3.369 3.016 3.553 . 0 0 "[ . 1 . 2]" 1
22 1 42 GLY H 1 43 GLU H . . 3.200 2.906 2.622 3.044 . 0 0 "[ . 1 . 2]" 1
23 1 40 VAL H 1 42 GLY H . . 5.000 3.745 2.837 4.281 . 0 0 "[ . 1 . 2]" 1
24 1 5 TRP HD1 1 42 GLY H . . 4.270 4.109 3.703 4.302 0.032 19 0 "[ . 1 . 2]" 1
25 1 38 PHE QD 1 42 GLY H . . 5.420 3.967 3.833 4.133 . 0 0 "[ . 1 . 2]" 1
26 1 6 PHE HZ 1 16 SER H . . 5.180 4.541 4.049 5.034 . 0 0 "[ . 1 . 2]" 1
27 1 15 ASP HB2 1 16 SER H . . 3.580 3.706 3.445 3.791 0.211 8 0 "[ . 1 . 2]" 1
28 1 9 ASP H 1 10 THR MG . . 4.960 3.505 3.198 3.875 . 0 0 "[ . 1 . 2]" 1
29 1 20 TRP H 1 21 THR H . . 3.320 2.779 2.729 2.823 . 0 0 "[ . 1 . 2]" 1
30 1 20 TRP HD1 1 21 THR H . . 4.030 3.200 3.004 3.370 . 0 0 "[ . 1 . 2]" 1
31 1 18 THR H 1 21 THR H . . 4.710 4.683 4.567 4.776 0.066 2 0 "[ . 1 . 2]" 1
32 1 3 GLU H 1 16 SER HB2 . . 5.370 4.519 4.012 5.223 . 0 0 "[ . 1 . 2]" 1
33 1 3 GLU H 1 3 GLU HB2 . . 3.550 3.508 2.844 3.594 0.044 1 0 "[ . 1 . 2]" 1
34 1 19 ALA MB 1 21 THR H . . 4.720 4.422 4.279 4.503 . 0 0 "[ . 1 . 2]" 1
35 1 3 GLU H 1 3 GLU HG2 . . 4.770 2.363 1.969 3.038 . 0 0 "[ . 1 . 2]" 1
36 1 19 ALA H 1 20 TRP H . . 3.300 2.839 2.787 2.885 . 0 0 "[ . 1 . 2]" 1
37 1 18 THR HB 1 19 ALA H . . 4.490 3.702 3.407 3.878 . 0 0 "[ . 1 . 2]" 1
38 1 13 TYR HB3 1 19 ALA H . . 5.080 3.976 3.629 4.719 . 0 0 "[ . 1 . 2]" 1
39 1 16 SER HB3 1 19 ALA H . . 5.500 5.556 5.521 5.657 0.157 1 0 "[ . 1 . 2]" 1
40 1 13 TYR HB2 1 19 ALA H . . 4.830 4.537 3.638 4.851 0.021 14 0 "[ . 1 . 2]" 1
41 1 21 THR H 1 22 THR H . . 3.250 2.917 2.753 3.013 . 0 0 "[ . 1 . 2]" 1
42 1 28 GLN H 1 29 THR H . . 4.190 2.084 1.903 2.325 . 0 0 "[ . 1 . 2]" 1
43 1 29 THR H 1 30 CYS H . . 3.090 2.988 2.753 3.104 0.014 15 0 "[ . 1 . 2]" 1
44 1 31 TYR QE 1 47 GLN H . . 5.200 5.229 5.190 5.289 0.089 9 0 "[ . 1 . 2]" 1
45 1 46 CYS HA 1 47 GLN H . . 3.580 3.537 3.499 3.574 . 0 0 "[ . 1 . 2]" 1
46 1 46 CYS QB 1 47 GLN H . . 4.140 2.960 2.812 3.111 . 0 0 "[ . 1 . 2]" 1
47 1 34 CYS HB2 1 47 GLN H . . 5.240 5.167 4.989 5.269 0.029 20 0 "[ . 1 . 2]" 1
48 1 47 GLN H 1 50 ALA MB . . 5.400 4.283 4.126 4.588 . 0 0 "[ . 1 . 2]" 1
49 1 23 CYS H 1 24 THR MG . . 5.210 4.166 3.893 4.399 . 0 0 "[ . 1 . 2]" 1
50 1 22 THR H 1 23 CYS H . . 3.310 2.664 2.469 2.746 . 0 0 "[ . 1 . 2]" 1
51 1 17 ASN H 1 18 THR H . . 2.940 2.690 2.518 2.831 . 0 0 "[ . 1 . 2]" 1
52 1 17 ASN H 1 20 TRP H . . 5.150 4.743 4.514 4.894 . 0 0 "[ . 1 . 2]" 1
53 1 16 SER H 1 17 ASN H . . 3.470 2.315 2.124 2.410 . 0 0 "[ . 1 . 2]" 1
54 1 17 ASN H 1 19 ALA H . . 4.550 3.805 3.663 4.033 . 0 0 "[ . 1 . 2]" 1
55 1 15 ASP HA 1 17 ASN H . . 4.370 4.089 3.937 4.366 . 0 0 "[ . 1 . 2]" 1
56 1 47 GLN H 1 48 MET H . . 3.320 2.820 2.696 2.961 . 0 0 "[ . 1 . 2]" 1
57 1 48 MET H 1 50 ALA H . . 4.460 3.858 3.690 4.248 . 0 0 "[ . 1 . 2]" 1
58 1 7 THR H 1 39 ASP H . . 4.920 4.855 4.555 4.946 0.026 7 0 "[ . 1 . 2]" 1
59 1 6 PHE H 1 7 THR H . . 4.830 3.914 3.835 4.020 . 0 0 "[ . 1 . 2]" 1
60 1 6 PHE QD 1 7 THR H . . 3.560 3.222 2.974 3.471 . 0 0 "[ . 1 . 2]" 1
61 1 7 THR H 1 38 PHE H . . 5.060 3.901 3.722 4.496 . 0 0 "[ . 1 . 2]" 1
62 1 7 THR H 1 37 CYS HB3 . . 5.040 4.699 4.226 5.016 . 0 0 "[ . 1 . 2]" 1
63 1 7 THR H 1 10 THR MG . . 5.070 3.871 3.675 4.049 . 0 0 "[ . 1 . 2]" 1
64 1 51 GLN H 1 52 CYS H . . 3.810 3.385 3.109 3.751 . 0 0 "[ . 1 . 2]" 1
65 1 50 ALA H 1 51 GLN H . . 4.540 4.249 3.910 4.472 . 0 0 "[ . 1 . 2]" 1
66 1 50 ALA MB 1 52 CYS H . . 4.600 3.412 3.112 3.667 . 0 0 "[ . 1 . 2]" 1
67 1 7 THR H 1 38 PHE QD . . 5.030 4.178 3.972 4.537 . 0 0 "[ . 1 . 2]" 1
68 1 38 PHE QD 1 39 ASP H . . 4.580 3.585 3.453 3.689 . 0 0 "[ . 1 . 2]" 1
69 1 5 TRP HE3 1 38 PHE QD . . 4.590 3.506 3.109 3.939 . 0 0 "[ . 1 . 2]" 1
70 1 6 PHE HB2 1 38 PHE QD . . 5.430 2.791 2.607 3.092 . 0 0 "[ . 1 . 2]" 1
71 1 37 CYS HB3 1 38 PHE HZ . . 5.250 4.487 4.097 5.261 0.011 13 0 "[ . 1 . 2]" 1
72 1 47 GLN H 1 49 SER H . . 4.850 4.037 3.702 4.313 . 0 0 "[ . 1 . 2]" 1
73 1 48 MET H 1 49 SER H . . 3.180 2.616 2.459 2.727 . 0 0 "[ . 1 . 2]" 1
74 1 49 SER H 1 50 ALA H . . 2.860 2.445 2.003 2.694 . 0 0 "[ . 1 . 2]" 1
75 1 6 PHE H 1 6 PHE HB2 . . 3.910 3.185 3.159 3.232 . 0 0 "[ . 1 . 2]" 1
76 1 6 PHE H 1 6 PHE HB3 . . 3.450 3.331 3.301 3.363 . 0 0 "[ . 1 . 2]" 1
77 1 6 PHE QE 1 16 SER H . . 4.400 3.396 2.667 3.794 . 0 0 "[ . 1 . 2]" 1
78 1 6 PHE QE 1 7 THR H . . 4.760 4.563 4.322 4.777 0.017 3 0 "[ . 1 . 2]" 1
79 1 6 PHE QE 1 16 SER HA . . 4.250 3.133 2.893 3.374 . 0 0 "[ . 1 . 2]" 1
80 1 6 PHE QE 1 37 CYS HB3 . . 4.080 3.717 2.897 4.111 0.031 18 0 "[ . 1 . 2]" 1
81 1 6 PHE QE 1 8 PRO HG2 . . 4.670 3.853 3.659 3.979 . 0 0 "[ . 1 . 2]" 1
82 1 6 PHE QE 1 15 ASP H . . 4.870 4.275 3.739 4.862 . 0 0 "[ . 1 . 2]" 1
83 1 6 PHE QE 1 20 TRP H . . 5.430 5.189 4.880 5.437 0.007 13 0 "[ . 1 . 2]" 1
84 1 11 CYS HB3 1 13 TYR H . . 4.100 2.917 2.396 3.825 . 0 0 "[ . 1 . 2]" 1
85 1 6 PHE QE 1 18 THR MG . . 5.400 4.809 4.488 5.211 . 0 0 "[ . 1 . 2]" 1
86 1 34 CYS H 1 35 SER H . . 3.200 2.611 2.550 2.697 . 0 0 "[ . 1 . 2]" 1
87 1 35 SER H 1 36 SER H . . 3.500 2.298 2.033 2.614 . 0 0 "[ . 1 . 2]" 1
88 1 6 PHE QE 1 16 SER HB3 . . 5.000 3.101 2.549 3.996 . 0 0 "[ . 1 . 2]" 1
89 1 35 SER H 1 43 GLU HG3 . . 4.510 4.006 3.412 4.616 0.106 4 0 "[ . 1 . 2]" 1
90 1 33 CYS H 1 35 SER H . . 5.190 3.950 3.669 4.170 . 0 0 "[ . 1 . 2]" 1
91 1 12 ALA H 1 13 TYR H . . 3.320 2.649 2.066 3.327 0.007 16 0 "[ . 1 . 2]" 1
92 1 13 TYR H 1 13 TYR QE . . 4.880 4.570 4.171 4.901 0.021 11 0 "[ . 1 . 2]" 1
93 1 39 ASP H 1 41 VAL H . . 4.830 4.109 3.981 4.488 . 0 0 "[ . 1 . 2]" 1
94 1 41 VAL H 1 43 GLU H . . 4.220 3.856 3.741 4.049 . 0 0 "[ . 1 . 2]" 1
95 1 41 VAL H 1 42 GLY H . . 2.950 2.723 2.485 2.940 . 0 0 "[ . 1 . 2]" 1
96 1 40 VAL H 1 41 VAL H . . 3.630 2.250 1.840 2.545 . 0 0 "[ . 1 . 2]" 1
97 1 41 VAL H 1 41 VAL HB . . 3.070 2.480 2.326 2.630 . 0 0 "[ . 1 . 2]" 1
98 1 3 GLU H 1 4 ASP H . . 3.170 2.673 2.350 2.756 . 0 0 "[ . 1 . 2]" 1
99 1 4 ASP H 1 5 TRP H . . 3.430 2.352 2.042 2.488 . 0 0 "[ . 1 . 2]" 1
100 1 37 CYS HB3 1 38 PHE QE . . 5.290 3.952 3.490 4.616 . 0 0 "[ . 1 . 2]" 1
101 1 41 VAL H 1 44 GLN QG . . 4.610 4.315 3.971 4.540 . 0 0 "[ . 1 . 2]" 1
102 1 3 GLU HG3 1 4 ASP H . . 4.470 2.556 1.948 3.780 . 0 0 "[ . 1 . 2]" 1
103 1 20 TRP HE3 1 38 PHE QE . . 4.910 2.420 2.002 2.711 . 0 0 "[ . 1 . 2]" 1
104 1 19 ALA MB 1 38 PHE QE . . 5.390 4.119 3.893 4.320 . 0 0 "[ . 1 . 2]" 1
105 1 6 PHE QD 1 16 SER H . . 4.510 4.160 3.484 4.513 0.003 16 0 "[ . 1 . 2]" 1
106 1 6 PHE QD 1 37 CYS HB3 . . 3.840 2.774 2.203 3.208 . 0 0 "[ . 1 . 2]" 1
107 1 6 PHE QD 1 8 PRO HG2 . . 4.870 4.842 4.616 4.925 0.055 17 0 "[ . 1 . 2]" 1
108 1 2 PRO HB2 1 6 PHE QD . . 5.080 3.905 3.648 4.181 . 0 0 "[ . 1 . 2]" 1
109 1 6 PHE QD 1 8 PRO HG3 . . 4.970 3.305 3.076 3.371 . 0 0 "[ . 1 . 2]" 1
110 1 15 ASP H 1 18 THR H . . 5.070 4.929 4.584 5.077 0.007 11 0 "[ . 1 . 2]" 1
111 1 14 GLY H 1 15 ASP H . . 3.630 2.202 1.983 2.746 . 0 0 "[ . 1 . 2]" 1
112 1 15 ASP H 1 16 SER H . . 4.660 4.530 4.259 4.599 . 0 0 "[ . 1 . 2]" 1
113 1 15 ASP H 1 19 ALA H . . 4.330 4.325 4.116 4.364 0.034 16 0 "[ . 1 . 2]" 1
114 1 13 TYR HB3 1 15 ASP H . . 4.920 2.831 2.380 3.472 . 0 0 "[ . 1 . 2]" 1
115 1 3 GLU H 1 5 TRP H . . 4.750 3.843 3.397 4.065 . 0 0 "[ . 1 . 2]" 1
116 1 20 TRP HE1 1 24 THR H . . 5.190 5.166 5.071 5.228 0.038 1 0 "[ . 1 . 2]" 1
117 1 25 THR H 1 25 THR MG . . 4.090 3.159 2.881 3.333 . 0 0 "[ . 1 . 2]" 1
118 1 20 TRP HD1 1 24 THR H . . 3.830 3.878 3.837 3.920 0.090 19 0 "[ . 1 . 2]" 1
119 1 22 THR H 1 24 THR H . . 5.090 4.211 3.979 4.396 . 0 0 "[ . 1 . 2]" 1
120 1 23 CYS H 1 24 THR H . . 3.270 2.299 2.179 2.471 . 0 0 "[ . 1 . 2]" 1
121 1 23 CYS HB3 1 24 THR H . . 4.450 3.153 3.006 3.323 . 0 0 "[ . 1 . 2]" 1
122 1 34 CYS H 1 36 SER H . . 4.730 3.899 3.785 4.056 . 0 0 "[ . 1 . 2]" 1
123 1 36 SER H 1 37 CYS H . . 3.030 2.042 1.916 2.224 . 0 0 "[ . 1 . 2]" 1
124 1 36 SER H 1 37 CYS HB2 . . 5.070 3.803 3.312 4.357 . 0 0 "[ . 1 . 2]" 1
125 1 9 ASP H 1 11 CYS H . . 4.480 4.378 4.215 4.490 0.010 18 0 "[ . 1 . 2]" 1
126 1 13 TYR QD 1 14 GLY H . . 4.580 4.157 3.304 4.585 0.005 7 0 "[ . 1 . 2]" 1
127 1 12 ALA H 1 13 TYR QD . . 4.510 3.685 2.126 4.526 0.016 17 0 "[ . 1 . 2]" 1
128 1 13 TYR QD 1 22 THR MG . . 4.960 3.682 3.477 3.870 . 0 0 "[ . 1 . 2]" 1
129 1 13 TYR QD 1 19 ALA H . . 5.020 4.429 3.284 5.010 . 0 0 "[ . 1 . 2]" 1
130 1 45 ALA H 1 47 GLN H . . 4.510 3.458 3.316 3.623 . 0 0 "[ . 1 . 2]" 1
131 1 44 GLN QB 1 45 ALA H . . 3.690 3.648 2.913 3.790 0.100 4 0 "[ . 1 . 2]" 1
132 1 43 GLU H 1 45 ALA H . . 4.770 3.493 3.384 3.681 . 0 0 "[ . 1 . 2]" 1
133 1 45 ALA H 1 46 CYS H . . 3.070 2.327 2.285 2.388 . 0 0 "[ . 1 . 2]" 1
134 1 45 ALA H 1 47 GLN QB . . 5.120 4.231 4.072 4.497 . 0 0 "[ . 1 . 2]" 1
135 1 20 TRP H 1 20 TRP HD1 . . 4.870 4.756 4.696 4.797 . 0 0 "[ . 1 . 2]" 1
136 1 37 CYS H 1 38 PHE H . . 3.200 2.375 1.867 2.891 . 0 0 "[ . 1 . 2]" 1
137 1 6 PHE QD 1 38 PHE H . . 5.020 5.071 4.931 5.127 0.107 1 0 "[ . 1 . 2]" 1
138 1 20 TRP HD1 1 21 THR MG . . 4.860 4.798 4.651 4.891 0.031 13 0 "[ . 1 . 2]" 1
139 1 7 THR MG 1 38 PHE H . . 5.450 4.314 4.061 5.020 . 0 0 "[ . 1 . 2]" 1
140 1 31 TYR QD 1 32 THR H . . 3.820 3.598 3.221 3.800 . 0 0 "[ . 1 . 2]" 1
141 1 31 TYR QD 1 32 THR HB . . 5.280 4.857 4.558 5.038 . 0 0 "[ . 1 . 2]" 1
142 1 31 TYR QD 1 33 CYS H . . 5.370 5.383 5.355 5.413 0.043 13 0 "[ . 1 . 2]" 1
143 1 13 TYR QE 1 18 THR MG . . 4.880 4.013 2.331 4.892 0.012 18 0 "[ . 1 . 2]" 1
144 1 28 GLN H 1 30 CYS H . . 5.030 4.073 3.676 4.457 . 0 0 "[ . 1 . 2]" 1
145 1 30 CYS H 1 52 CYS HB3 . . 4.580 4.690 4.034 5.551 0.971 15 2 "[ . 1 + - 2]" 1
146 1 9 ASP H 1 10 THR H . . 3.140 2.328 2.197 2.525 . 0 0 "[ . 1 . 2]" 1
147 1 10 THR H 1 11 CYS H . . 3.020 2.547 2.434 2.729 . 0 0 "[ . 1 . 2]" 1
148 1 10 THR H 1 11 CYS HB2 . . 5.140 3.475 3.337 3.797 . 0 0 "[ . 1 . 2]" 1
149 1 31 TYR QE 1 50 ALA MB . . 4.970 4.074 3.503 4.817 . 0 0 "[ . 1 . 2]" 1
150 1 20 TRP HH2 1 46 CYS H . . 4.410 3.685 3.356 4.001 . 0 0 "[ . 1 . 2]" 1
151 1 20 TRP HH2 1 46 CYS QB . . 4.680 4.103 3.870 4.426 . 0 0 "[ . 1 . 2]" 1
152 1 43 GLU H 1 44 GLN H . . 3.210 2.578 2.352 2.752 . 0 0 "[ . 1 . 2]" 1
153 1 20 TRP H 1 20 TRP HE3 . . 4.790 4.820 4.771 4.887 0.097 14 0 "[ . 1 . 2]" 1
154 1 44 GLN H 1 46 CYS H . . 4.600 4.229 3.972 4.430 . 0 0 "[ . 1 . 2]" 1
155 1 42 GLY H 1 44 GLN H . . 5.190 4.610 4.077 4.941 . 0 0 "[ . 1 . 2]" 1
156 1 20 TRP HE3 1 38 PHE HZ . . 3.990 2.232 1.979 2.613 . 0 0 "[ . 1 . 2]" 1
157 1 44 GLN H 1 45 ALA H . . 3.280 2.589 2.452 2.631 . 0 0 "[ . 1 . 2]" 1
158 1 44 GLN H 1 44 GLN QG . . 4.470 2.510 2.370 2.615 . 0 0 "[ . 1 . 2]" 1
159 1 43 GLU HB3 1 44 GLN H . . 3.520 2.377 2.197 2.696 . 0 0 "[ . 1 . 2]" 1
160 1 2 PRO HB3 1 20 TRP HE3 . . 4.380 2.545 2.289 2.733 . 0 0 "[ . 1 . 2]" 1
161 1 2 PRO HG2 1 20 TRP HE3 . . 5.470 4.857 3.997 5.159 . 0 0 "[ . 1 . 2]" 1
162 1 44 GLN H 1 45 ALA MB . . 5.010 4.188 3.983 4.252 . 0 0 "[ . 1 . 2]" 1
163 1 5 TRP HZ3 1 20 TRP HZ2 . . 4.980 5.029 5.000 5.069 0.089 7 0 "[ . 1 . 2]" 1
164 1 5 TRP HZ3 1 20 TRP HZ3 . . 4.410 2.050 1.983 2.210 . 0 0 "[ . 1 . 2]" 1
165 1 2 PRO HD3 1 5 TRP HZ3 . . 5.100 4.098 3.759 4.268 . 0 0 "[ . 1 . 2]" 1
166 1 5 TRP HZ3 1 45 ALA MB . . 4.150 3.028 2.775 3.311 . 0 0 "[ . 1 . 2]" 1
167 1 5 TRP HZ3 1 20 TRP HH2 . . 4.350 3.525 3.315 3.627 . 0 0 "[ . 1 . 2]" 1
168 1 5 TRP HZ3 1 20 TRP HE3 . . 4.300 2.897 2.738 3.267 . 0 0 "[ . 1 . 2]" 1
169 1 5 TRP HE3 1 20 TRP HZ3 . . 4.450 2.844 2.658 2.964 . 0 0 "[ . 1 . 2]" 1
170 1 20 TRP HZ3 1 46 CYS H . . 4.010 3.477 3.249 3.675 . 0 0 "[ . 1 . 2]" 1
171 1 20 TRP HZ3 1 46 CYS HA . . 4.010 3.841 3.671 3.946 . 0 0 "[ . 1 . 2]" 1
172 1 20 TRP HZ3 1 46 CYS QB . . 3.640 3.438 3.130 3.649 0.009 14 0 "[ . 1 . 2]" 1
173 1 20 TRP HZ3 1 45 ALA MB . . 4.270 2.013 1.868 2.248 . 0 0 "[ . 1 . 2]" 1
174 1 38 PHE HA 1 39 ASP H . . 2.830 2.554 2.494 2.625 . 0 0 "[ . 1 . 2]" 1
175 1 7 THR H 1 38 PHE HA . . 3.680 2.817 2.600 3.033 . 0 0 "[ . 1 . 2]" 1
176 1 38 PHE HA 1 38 PHE QD . . 3.780 2.275 2.037 2.529 . 0 0 "[ . 1 . 2]" 1
177 1 6 PHE QD 1 38 PHE HA . . 4.960 4.142 3.999 4.274 . 0 0 "[ . 1 . 2]" 1
178 1 7 THR MG 1 38 PHE HA . . 3.930 3.256 2.958 3.479 . 0 0 "[ . 1 . 2]" 1
179 1 38 PHE HA 1 43 GLU H . . 5.080 4.819 4.562 5.037 . 0 0 "[ . 1 . 2]" 1
180 1 6 PHE H 1 38 PHE HA . . 5.140 2.512 2.419 2.650 . 0 0 "[ . 1 . 2]" 1
181 1 5 TRP HA 1 39 ASP H . . 4.310 4.402 4.322 4.456 0.146 13 0 "[ . 1 . 2]" 1
182 1 5 TRP HA 1 42 GLY H . . 5.110 4.021 3.789 4.236 . 0 0 "[ . 1 . 2]" 1
183 1 5 TRP HA 1 38 PHE QD . . 5.410 4.788 4.648 4.913 . 0 0 "[ . 1 . 2]" 1
184 1 5 TRP HA 1 5 TRP HD1 . . 3.240 3.113 3.063 3.149 . 0 0 "[ . 1 . 2]" 1
185 1 25 THR HA 1 26 PRO QG . . 4.530 3.951 3.908 3.993 . 0 0 "[ . 1 . 2]" 1
186 1 25 THR HA 1 26 PRO HD3 . . 4.050 2.010 1.964 2.057 . 0 0 "[ . 1 . 2]" 1
187 1 25 THR HA 1 25 THR MG . . 3.300 2.338 2.195 2.491 . 0 0 "[ . 1 . 2]" 1
188 1 6 PHE HA 1 39 ASP H . . 4.680 4.153 3.943 4.312 . 0 0 "[ . 1 . 2]" 1
189 1 6 PHE HA 1 7 THR H . . 2.870 2.197 2.193 2.210 . 0 0 "[ . 1 . 2]" 1
190 1 6 PHE HA 1 38 PHE QD . . 3.750 2.194 1.990 2.592 . 0 0 "[ . 1 . 2]" 1
191 1 6 PHE HA 1 6 PHE QD . . 3.050 2.659 2.511 2.789 . 0 0 "[ . 1 . 2]" 1
192 1 6 PHE HA 1 38 PHE HA . . 4.630 2.015 1.933 2.183 . 0 0 "[ . 1 . 2]" 1
193 1 6 PHE HA 1 7 THR MG . . 4.980 3.647 3.469 3.842 . 0 0 "[ . 1 . 2]" 1
194 1 33 CYS HA 1 37 CYS H . . 4.820 4.220 3.423 4.856 0.036 18 0 "[ . 1 . 2]" 1
195 1 33 CYS HA 1 35 SER H . . 3.990 3.604 3.196 4.075 0.085 11 0 "[ . 1 . 2]" 1
196 1 33 CYS HA 1 36 SER H . . 3.720 3.109 2.830 3.436 . 0 0 "[ . 1 . 2]" 1
197 1 13 TYR HA 1 18 THR MG . . 4.470 4.069 3.695 4.477 0.007 13 0 "[ . 1 . 2]" 1
198 1 13 TYR HA 1 14 GLY H . . 2.880 2.310 2.208 2.564 . 0 0 "[ . 1 . 2]" 1
199 1 13 TYR HA 1 13 TYR QD . . 3.220 2.675 2.077 3.263 0.043 16 0 "[ . 1 . 2]" 1
200 1 15 ASP HA 1 16 SER H . . 2.720 2.368 2.304 2.506 . 0 0 "[ . 1 . 2]" 1
201 1 34 CYS HA 1 36 SER H . . 3.790 3.661 3.448 3.843 0.053 14 0 "[ . 1 . 2]" 1
202 1 34 CYS HA 1 38 PHE QD . . 3.360 2.023 1.907 2.282 . 0 0 "[ . 1 . 2]" 1
203 1 36 SER HA 1 38 PHE H . . 4.850 3.693 3.520 4.895 0.045 3 0 "[ . 1 . 2]" 1
204 1 34 CYS HA 1 37 CYS HB2 . . 4.330 3.680 2.688 4.397 0.067 19 0 "[ . 1 . 2]" 1
205 1 16 SER H 1 17 ASN HA . . 4.900 4.877 4.731 4.946 0.046 1 0 "[ . 1 . 2]" 1
206 1 17 ASN HA 1 20 TRP H . . 3.840 3.850 3.718 3.885 0.045 14 0 "[ . 1 . 2]" 1
207 1 17 ASN HA 1 21 THR H . . 4.370 4.017 3.813 4.151 . 0 0 "[ . 1 . 2]" 1
208 1 17 ASN HA 1 19 ALA H . . 5.230 4.419 4.242 4.587 . 0 0 "[ . 1 . 2]" 1
209 1 17 ASN HA 1 20 TRP QB . . 4.370 3.164 2.941 3.265 . 0 0 "[ . 1 . 2]" 1
210 1 7 THR HA 1 9 ASP H . . 4.160 3.162 3.119 3.195 . 0 0 "[ . 1 . 2]" 1
211 1 7 THR HA 1 8 PRO HD2 . . 3.440 2.156 2.155 2.159 . 0 0 "[ . 1 . 2]" 1
212 1 7 THR HA 1 8 PRO HD3 . . 3.540 2.161 2.119 2.222 . 0 0 "[ . 1 . 2]" 1
213 1 7 THR HA 1 8 PRO HG2 . . 5.010 4.336 4.326 4.354 . 0 0 "[ . 1 . 2]" 1
214 1 7 THR HA 1 8 PRO HG3 . . 4.680 4.336 4.305 4.383 . 0 0 "[ . 1 . 2]" 1
215 1 7 THR HA 1 7 THR MG . . 3.320 2.377 2.276 2.498 . 0 0 "[ . 1 . 2]" 1
216 1 51 GLN HA 1 52 CYS H . . 2.650 2.625 2.500 2.677 0.027 12 0 "[ . 1 . 2]" 1
217 1 27 GLY HA2 1 28 GLN HA . . 5.100 4.379 4.303 4.433 . 0 0 "[ . 1 . 2]" 1
218 1 51 GLN HA 1 51 GLN HG3 . . 4.220 2.857 2.312 3.571 . 0 0 "[ . 1 . 2]" 1
219 1 50 ALA MB 1 51 GLN HA . . 5.060 4.250 4.144 4.349 . 0 0 "[ . 1 . 2]" 1
220 1 29 THR H 1 29 THR HB . . 4.040 3.693 3.623 3.788 . 0 0 "[ . 1 . 2]" 1
221 1 29 THR HB 1 32 THR H . . 5.290 3.792 3.309 3.970 . 0 0 "[ . 1 . 2]" 1
222 1 29 THR HB 1 30 CYS H . . 4.720 4.570 4.509 4.628 . 0 0 "[ . 1 . 2]" 1
223 1 11 CYS HA 1 12 ALA H . . 2.770 2.516 2.361 2.713 . 0 0 "[ . 1 . 2]" 1
224 1 11 CYS HA 1 13 TYR H . . 4.500 4.346 3.734 4.520 0.020 4 0 "[ . 1 . 2]" 1
225 1 9 ASP HB3 1 10 THR HB . . 3.880 3.863 3.495 4.437 0.557 11 1 "[ . 1+ . 2]" 1
226 1 7 THR MG 1 10 THR HB . . 5.250 5.229 5.015 5.281 0.031 9 0 "[ . 1 . 2]" 1
227 1 11 CYS HA 1 12 ALA MB . . 4.720 4.016 3.896 4.155 . 0 0 "[ . 1 . 2]" 1
228 1 26 PRO HA 1 30 CYS HB3 . . 4.320 4.328 4.278 4.354 0.034 14 0 "[ . 1 . 2]" 1
229 1 26 PRO HA 1 27 GLY H . . 2.650 2.154 2.148 2.169 . 0 0 "[ . 1 . 2]" 1
230 1 26 PRO HA 1 30 CYS HB2 . . 4.500 3.409 2.984 3.910 . 0 0 "[ . 1 . 2]" 1
231 1 29 THR HA 1 32 THR H . . 4.780 2.854 2.572 3.001 . 0 0 "[ . 1 . 2]" 1
232 1 29 THR HA 1 32 THR HB . . 4.710 2.077 1.994 2.383 . 0 0 "[ . 1 . 2]" 1
233 1 29 THR HA 1 29 THR MG . . 3.220 2.445 2.293 2.608 . 0 0 "[ . 1 . 2]" 1
234 1 29 THR HA 1 32 THR MG . . 5.250 3.561 3.365 3.841 . 0 0 "[ . 1 . 2]" 1
235 1 7 THR MG 1 37 CYS HA . . 5.280 5.083 4.916 5.308 0.028 20 0 "[ . 1 . 2]" 1
236 1 6 PHE QD 1 37 CYS HA . . 4.790 3.610 3.430 4.242 . 0 0 "[ . 1 . 2]" 1
237 1 11 CYS HB3 1 37 CYS HA . . 3.940 3.825 3.663 3.990 0.050 17 0 "[ . 1 . 2]" 1
238 1 7 THR H 1 37 CYS HA . . 4.610 3.449 3.288 3.670 . 0 0 "[ . 1 . 2]" 1
239 1 11 CYS HB2 1 37 CYS HA . . 3.330 2.616 2.210 2.944 . 0 0 "[ . 1 . 2]" 1
240 1 24 THR HA 1 25 THR H . . 3.540 2.562 2.426 2.735 . 0 0 "[ . 1 . 2]" 1
241 1 35 SER HA 1 43 GLU HG2 . . 4.540 3.415 2.550 4.062 . 0 0 "[ . 1 . 2]" 1
242 1 24 THR HA 1 51 GLN H . . 3.800 3.494 2.813 3.803 0.003 18 0 "[ . 1 . 2]" 1
243 1 35 SER HA 1 43 GLU HB2 . . 4.270 3.366 2.713 3.800 . 0 0 "[ . 1 . 2]" 1
244 1 35 SER HA 1 43 GLU HB3 . . 4.770 4.539 4.151 4.861 0.091 11 0 "[ . 1 . 2]" 1
245 1 35 SER HA 1 43 GLU HG3 . . 2.950 2.069 1.991 2.373 . 0 0 "[ . 1 . 2]" 1
246 1 24 THR HA 1 24 THR MG . . 3.300 2.297 2.220 2.399 . 0 0 "[ . 1 . 2]" 1
247 1 39 ASP HA 1 43 GLU H . . 5.050 5.053 4.914 5.175 0.125 12 0 "[ . 1 . 2]" 1
248 1 23 CYS H 1 24 THR HA . . 5.080 4.952 4.853 5.095 0.015 11 0 "[ . 1 . 2]" 1
249 1 24 THR HA 1 25 THR MG . . 5.500 4.184 3.840 4.374 . 0 0 "[ . 1 . 2]" 1
250 1 7 THR MG 1 39 ASP HA . . 3.610 3.453 3.116 3.599 . 0 0 "[ . 1 . 2]" 1
251 1 10 THR HA 1 10 THR MG . . 3.150 3.235 3.226 3.245 0.095 7 0 "[ . 1 . 2]" 1
252 1 48 MET HA 1 50 ALA H . . 4.630 3.942 3.560 4.633 0.003 1 0 "[ . 1 . 2]" 1
253 1 22 THR MG 1 23 CYS HA . . 4.920 3.856 3.518 4.078 . 0 0 "[ . 1 . 2]" 1
254 1 23 CYS HA 1 25 THR MG . . 4.980 4.729 4.115 5.030 0.050 15 0 "[ . 1 . 2]" 1
255 1 25 THR HB 1 26 PRO HD3 . . 3.650 3.141 3.015 3.292 . 0 0 "[ . 1 . 2]" 1
256 1 25 THR HB 1 26 PRO HD2 . . 5.210 2.106 1.990 2.261 . 0 0 "[ . 1 . 2]" 1
257 1 36 SER HB2 1 37 CYS H . . 4.920 3.785 2.693 4.636 . 0 0 "[ . 1 . 2]" 1
258 1 24 THR HA 1 50 ALA HA . . 4.640 3.425 2.793 3.784 . 0 0 "[ . 1 . 2]" 1
259 1 50 ALA HA 1 51 GLN HA . . 4.770 4.383 4.344 4.471 . 0 0 "[ . 1 . 2]" 1
260 1 24 THR HB 1 51 GLN QB . . 4.770 4.055 2.941 4.600 . 0 0 "[ . 1 . 2]" 1
261 1 25 THR MG 1 26 PRO HD2 . . 4.110 3.275 3.085 3.689 . 0 0 "[ . 1 . 2]" 1
262 1 27 GLY H 1 28 GLN HA . . 4.960 4.546 4.473 4.663 . 0 0 "[ . 1 . 2]" 1
263 1 28 GLN HA 1 30 CYS H . . 4.870 4.150 3.989 4.402 . 0 0 "[ . 1 . 2]" 1
264 1 21 THR H 1 21 THR HB . . 3.030 2.040 2.010 2.088 . 0 0 "[ . 1 . 2]" 1
265 1 21 THR HB 1 22 THR H . . 3.190 2.755 2.557 3.071 . 0 0 "[ . 1 . 2]" 1
266 1 28 GLN HA 1 29 THR MG . . 5.030 4.246 4.000 4.428 . 0 0 "[ . 1 . 2]" 1
267 1 7 THR HB 1 10 THR H . . 4.510 3.444 3.143 3.742 . 0 0 "[ . 1 . 2]" 1
268 1 19 ALA MB 1 21 THR HB . . 5.500 5.446 5.313 5.536 0.036 2 0 "[ . 1 . 2]" 1
269 1 20 TRP HA 1 20 TRP HD1 . . 4.840 3.850 3.801 3.918 . 0 0 "[ . 1 . 2]" 1
270 1 20 TRP HA 1 23 CYS HB3 . . 4.640 3.295 3.037 3.560 . 0 0 "[ . 1 . 2]" 1
271 1 20 TRP HA 1 23 CYS H . . 4.840 3.383 3.211 3.503 . 0 0 "[ . 1 . 2]" 1
272 1 20 TRP HA 1 38 PHE HZ . . 3.560 2.016 1.978 2.152 . 0 0 "[ . 1 . 2]" 1
273 1 20 TRP HA 1 20 TRP HE3 . . 3.880 3.841 3.744 3.897 0.017 4 0 "[ . 1 . 2]" 1
274 1 20 TRP HA 1 24 THR MG . . 4.610 3.765 3.464 4.098 . 0 0 "[ . 1 . 2]" 1
275 1 32 THR HB 1 33 CYS H . . 3.220 2.904 2.714 3.146 . 0 0 "[ . 1 . 2]" 1
276 1 45 ALA HA 1 47 GLN H . . 5.080 4.093 3.903 4.331 . 0 0 "[ . 1 . 2]" 1
277 1 3 GLU HA 1 6 PHE QD . . 5.170 4.040 3.827 4.531 . 0 0 "[ . 1 . 2]" 1
278 1 3 GLU HA 1 5 TRP H . . 4.880 4.014 3.745 4.583 . 0 0 "[ . 1 . 2]" 1
279 1 3 GLU HA 1 16 SER HB2 . . 4.410 3.969 3.586 4.284 . 0 0 "[ . 1 . 2]" 1
280 1 45 ALA HA 1 48 MET H . . 3.890 3.688 3.532 3.886 . 0 0 "[ . 1 . 2]" 1
281 1 3 GLU HA 1 16 SER HB3 . . 4.210 3.762 3.385 4.194 . 0 0 "[ . 1 . 2]" 1
282 1 46 CYS HA 1 49 SER QB . . 3.970 2.395 2.110 2.658 . 0 0 "[ . 1 . 2]" 1
283 1 3 GLU HA 1 3 GLU HG3 . . 3.780 3.687 3.533 3.923 0.143 11 0 "[ . 1 . 2]" 1
284 1 20 TRP HH2 1 45 ALA HA . . 4.750 3.423 3.198 3.759 . 0 0 "[ . 1 . 2]" 1
285 1 32 THR HA 1 32 THR MG . . 3.300 2.514 2.432 2.603 . 0 0 "[ . 1 . 2]" 1
286 1 20 TRP HE1 1 49 SER QB . . 4.790 2.949 2.467 3.582 . 0 0 "[ . 1 . 2]" 1
287 1 32 THR HA 1 34 CYS H . . 4.340 4.017 3.801 4.337 . 0 0 "[ . 1 . 2]" 1
288 1 49 SER H 1 49 SER QB . . 3.280 2.179 2.047 2.518 . 0 0 "[ . 1 . 2]" 1
289 1 49 SER QB 1 50 ALA H . . 4.000 3.215 2.433 3.617 . 0 0 "[ . 1 . 2]" 1
290 1 24 THR MG 1 49 SER QB . . 3.920 2.267 1.804 2.948 . 0 0 "[ . 1 . 2]" 1
291 1 31 TYR QD 1 32 THR HA . . 3.660 3.188 2.962 3.676 0.016 15 0 "[ . 1 . 2]" 1
292 1 31 TYR QE 1 32 THR HA . . 5.030 4.445 4.078 4.767 . 0 0 "[ . 1 . 2]" 1
293 1 19 ALA HA 1 22 THR H . . 4.250 3.609 3.366 3.790 . 0 0 "[ . 1 . 2]" 1
294 1 20 TRP HZ2 1 49 SER QB . . 3.500 1.933 1.807 2.057 . 0 0 "[ . 1 . 2]" 1
295 1 19 ALA HA 1 23 CYS H . . 4.470 4.247 4.044 4.343 . 0 0 "[ . 1 . 2]" 1
296 1 13 TYR QD 1 19 ALA HA . . 3.270 2.520 1.993 3.263 . 0 0 "[ . 1 . 2]" 1
297 1 19 ALA HA 1 22 THR HB . . 4.210 2.735 2.365 2.915 . 0 0 "[ . 1 . 2]" 1
298 1 19 ALA HA 1 37 CYS HB3 . . 5.470 4.956 4.152 5.481 0.011 3 0 "[ . 1 . 2]" 1
299 1 13 TYR HB2 1 19 ALA HA . . 4.000 3.498 3.005 4.017 0.017 3 0 "[ . 1 . 2]" 1
300 1 19 ALA HA 1 22 THR MG . . 5.290 4.110 3.715 4.298 . 0 0 "[ . 1 . 2]" 1
301 1 44 GLN HA 1 47 GLN H . . 3.790 3.364 3.273 3.548 . 0 0 "[ . 1 . 2]" 1
302 1 44 GLN HA 1 47 GLN HG2 . . 4.180 4.401 3.264 4.743 0.563 19 2 "[ . 1- . +2]" 1
303 1 44 GLN HA 1 47 GLN QB . . 3.540 2.212 2.009 2.499 . 0 0 "[ . 1 . 2]" 1
304 1 18 THR MG 1 19 ALA HA . . 3.780 3.006 2.925 3.111 . 0 0 "[ . 1 . 2]" 1
305 1 33 CYS H 1 33 CYS HB2 . . 4.080 3.247 2.821 3.637 . 0 0 "[ . 1 . 2]" 1
306 1 2 PRO HA 1 5 TRP HZ3 . . 4.760 3.355 3.217 3.418 . 0 0 "[ . 1 . 2]" 1
307 1 2 PRO HA 1 5 TRP HB2 . . 5.000 3.391 3.200 3.616 . 0 0 "[ . 1 . 2]" 1
308 1 18 THR H 1 18 THR HB . . 3.050 2.114 1.967 2.246 . 0 0 "[ . 1 . 2]" 1
309 1 2 PRO HA 1 6 PHE H . . 5.060 4.910 4.632 5.071 0.011 1 0 "[ . 1 . 2]" 1
310 1 2 PRO HA 1 5 TRP H . . 4.340 2.831 2.729 3.073 . 0 0 "[ . 1 . 2]" 1
311 1 2 PRO HA 1 5 TRP HE3 . . 3.320 2.492 2.348 2.660 . 0 0 "[ . 1 . 2]" 1
312 1 15 ASP HB3 1 18 THR HB . . 4.440 3.381 2.830 3.841 . 0 0 "[ . 1 . 2]" 1
313 1 18 THR HB 1 21 THR MG . . 5.100 5.036 4.852 5.124 0.024 13 0 "[ . 1 . 2]" 1
314 1 17 ASN H 1 18 THR HB . . 5.070 4.635 4.393 4.802 . 0 0 "[ . 1 . 2]" 1
315 1 2 PRO HA 1 4 ASP H . . 3.950 3.550 3.062 3.841 . 0 0 "[ . 1 . 2]" 1
316 1 14 GLY HA3 1 15 ASP H . . 3.440 3.219 2.909 3.539 0.099 7 0 "[ . 1 . 2]" 1
317 1 40 VAL HA 1 44 GLN H . . 4.300 4.028 3.491 4.286 . 0 0 "[ . 1 . 2]" 1
318 1 40 VAL HA 1 43 GLU H . . 3.920 3.915 3.582 4.092 0.172 3 0 "[ . 1 . 2]" 1
319 1 40 VAL HA 1 43 GLU HB2 . . 4.280 3.789 3.210 4.308 0.028 19 0 "[ . 1 . 2]" 1
320 1 40 VAL HA 1 43 GLU HB3 . . 3.650 3.374 2.626 3.677 0.027 14 0 "[ . 1 . 2]" 1
321 1 27 GLY HA3 1 30 CYS HB2 . . 4.820 3.864 3.499 4.303 . 0 0 "[ . 1 . 2]" 1
322 1 35 SER H 1 35 SER HB3 . . 3.200 2.556 2.219 3.578 0.378 18 0 "[ . 1 . 2]" 1
323 1 35 SER HB3 1 36 SER H . . 4.420 3.900 3.611 4.426 0.006 15 0 "[ . 1 . 2]" 1
324 1 34 CYS HB2 1 35 SER HB3 . . 5.420 4.764 4.094 5.742 0.322 18 0 "[ . 1 . 2]" 1
325 1 18 THR HA 1 22 THR H . . 4.860 3.443 3.234 3.757 . 0 0 "[ . 1 . 2]" 1
326 1 18 THR HA 1 21 THR HB . . 5.300 2.169 2.043 2.308 . 0 0 "[ . 1 . 2]" 1
327 1 17 ASN QB 1 18 THR HA . . 5.260 3.785 3.586 4.158 . 0 0 "[ . 1 . 2]" 1
328 1 18 THR HA 1 21 THR MG . . 4.710 2.924 2.865 3.013 . 0 0 "[ . 1 . 2]" 1
329 1 18 THR HA 1 18 THR MG . . 3.310 3.146 2.964 3.209 . 0 0 "[ . 1 . 2]" 1
330 1 46 CYS H 1 49 SER QB . . 5.070 4.810 4.477 4.924 . 0 0 "[ . 1 . 2]" 1
331 1 18 THR HA 1 21 THR H . . 4.220 3.449 3.327 3.565 . 0 0 "[ . 1 . 2]" 1
332 1 20 TRP HH2 1 49 SER QB . . 4.750 3.343 2.955 3.661 . 0 0 "[ . 1 . 2]" 1
333 1 5 TRP HB3 1 39 ASP H . . 3.550 3.357 3.179 3.558 0.008 13 0 "[ . 1 . 2]" 1
334 1 5 TRP HB3 1 42 GLY H . . 3.780 1.911 1.848 2.104 . 0 0 "[ . 1 . 2]" 1
335 1 5 TRP HB3 1 42 GLY HA2 . . 3.760 3.439 2.793 3.920 0.160 8 0 "[ . 1 . 2]" 1
336 1 5 TRP HB3 1 38 PHE QD . . 3.900 3.701 3.338 3.909 0.009 8 0 "[ . 1 . 2]" 1
337 1 5 TRP HB3 1 6 PHE H . . 4.310 2.527 2.479 2.566 . 0 0 "[ . 1 . 2]" 1
338 1 5 TRP H 1 5 TRP HB3 . . 4.150 3.718 3.549 3.822 . 0 0 "[ . 1 . 2]" 1
339 1 5 TRP HB3 1 43 GLU H . . 4.650 4.568 4.419 4.686 0.036 15 0 "[ . 1 . 2]" 1
340 1 36 SER H 1 36 SER HB3 . . 4.030 3.220 2.531 3.839 . 0 0 "[ . 1 . 2]" 1
341 1 31 TYR HA 1 34 CYS H . . 4.240 3.264 2.863 3.511 . 0 0 "[ . 1 . 2]" 1
342 1 31 TYR HA 1 31 TYR QD . . 3.740 3.123 2.814 3.284 . 0 0 "[ . 1 . 2]" 1
343 1 31 TYR HA 1 47 GLN HA . . 4.700 4.721 4.650 4.775 0.075 15 0 "[ . 1 . 2]" 1
344 1 31 TYR HA 1 50 ALA MB . . 3.880 3.124 2.617 3.377 . 0 0 "[ . 1 . 2]" 1
345 1 43 GLU HA 1 46 CYS H . . 4.160 3.333 3.149 3.517 . 0 0 "[ . 1 . 2]" 1
346 1 43 GLU HA 1 47 GLN H . . 4.550 3.894 3.483 4.366 . 0 0 "[ . 1 . 2]" 1
347 1 43 GLU HA 1 46 CYS QB . . 4.470 2.784 2.382 3.046 . 0 0 "[ . 1 . 2]" 1
348 1 43 GLU HA 1 43 GLU HG2 . . 4.200 2.549 2.092 3.049 . 0 0 "[ . 1 . 2]" 1
349 1 38 PHE QD 1 43 GLU HA . . 4.420 2.926 2.426 3.379 . 0 0 "[ . 1 . 2]" 1
350 1 6 PHE HB2 1 37 CYS HB3 . . 5.170 4.753 4.321 5.158 . 0 0 "[ . 1 . 2]" 1
351 1 6 PHE HB2 1 7 THR H . . 4.870 4.278 4.152 4.350 . 0 0 "[ . 1 . 2]" 1
352 1 6 PHE HB2 1 38 PHE HZ . . 4.830 4.385 4.099 4.561 . 0 0 "[ . 1 . 2]" 1
353 1 5 TRP H 1 6 PHE HB2 . . 5.180 4.919 4.773 5.208 0.028 19 0 "[ . 1 . 2]" 1
354 1 6 PHE HB2 1 16 SER HA . . 4.440 3.736 3.354 4.150 . 0 0 "[ . 1 . 2]" 1
355 1 27 GLY H 1 30 CYS HB2 . . 3.410 2.862 2.398 3.160 . 0 0 "[ . 1 . 2]" 1
356 1 30 CYS H 1 30 CYS HB2 . . 3.020 2.775 2.628 2.834 . 0 0 "[ . 1 . 2]" 1
357 1 30 CYS HB2 1 31 TYR H . . 4.310 3.899 3.737 4.114 . 0 0 "[ . 1 . 2]" 1
358 1 29 THR H 1 30 CYS HB2 . . 4.800 4.722 4.524 4.815 0.015 11 0 "[ . 1 . 2]" 1
359 1 8 PRO HD2 1 9 ASP H . . 3.810 2.651 2.430 2.742 . 0 0 "[ . 1 . 2]" 1
360 1 6 PHE QD 1 8 PRO HD2 . . 5.370 4.630 4.442 4.725 . 0 0 "[ . 1 . 2]" 1
361 1 21 THR HA 1 24 THR H . . 4.290 3.158 3.026 3.306 . 0 0 "[ . 1 . 2]" 1
362 1 20 TRP HD1 1 21 THR HA . . 3.660 2.585 2.429 2.704 . 0 0 "[ . 1 . 2]" 1
363 1 21 THR HA 1 25 THR MG . . 4.150 3.986 3.818 4.143 . 0 0 "[ . 1 . 2]" 1
364 1 21 THR HA 1 21 THR MG . . 3.360 2.700 2.649 2.752 . 0 0 "[ . 1 . 2]" 1
365 1 21 THR HA 1 24 THR MG . . 5.030 3.795 3.481 4.070 . 0 0 "[ . 1 . 2]" 1
366 1 20 TRP HE1 1 21 THR HA . . 5.300 4.676 4.443 4.821 . 0 0 "[ . 1 . 2]" 1
367 1 22 THR HA 1 24 THR H . . 4.560 4.370 4.288 4.516 . 0 0 "[ . 1 . 2]" 1
368 1 22 THR HA 1 22 THR MG . . 3.360 2.420 2.306 2.598 . 0 0 "[ . 1 . 2]" 1
369 1 22 THR HA 1 25 THR MG . . 4.020 2.408 1.963 2.966 . 0 0 "[ . 1 . 2]" 1
370 1 41 VAL HA 1 45 ALA H . . 4.940 3.642 3.517 3.773 . 0 0 "[ . 1 . 2]" 1
371 1 41 VAL HA 1 44 GLN H . . 4.410 3.276 3.028 3.479 . 0 0 "[ . 1 . 2]" 1
372 1 40 VAL QG 1 41 VAL HA . . 5.000 3.038 2.898 3.090 . 0 0 "[ . 1 . 2]" 1
373 1 41 VAL HA 1 43 GLU H . . 4.730 3.994 3.828 4.357 . 0 0 "[ . 1 . 2]" 1
374 1 16 SER HB2 1 17 ASN H . . 4.960 3.759 3.107 4.191 . 0 0 "[ . 1 . 2]" 1
375 1 41 VAL HA 1 44 GLN QB . . 4.610 3.456 1.983 3.916 . 0 0 "[ . 1 . 2]" 1
376 1 41 VAL HA 1 41 VAL QG . . 3.180 2.102 2.064 2.131 . 0 0 "[ . 1 . 2]" 1
377 1 16 SER H 1 16 SER HB2 . . 3.750 3.489 3.000 3.639 . 0 0 "[ . 1 . 2]" 1
378 1 6 PHE QD 1 16 SER HB2 . . 4.440 3.068 2.382 3.758 . 0 0 "[ . 1 . 2]" 1
379 1 6 PHE HB2 1 16 SER HB2 . . 4.930 3.458 2.438 4.164 . 0 0 "[ . 1 . 2]" 1
380 1 2 PRO HB3 1 16 SER HB2 . . 4.300 3.736 3.523 4.329 0.029 1 0 "[ . 1 . 2]" 1
381 1 5 TRP HB2 1 6 PHE H . . 4.050 1.957 1.880 2.159 . 0 0 "[ . 1 . 2]" 1
382 1 5 TRP HB2 1 39 ASP H . . 4.460 4.144 3.954 4.412 . 0 0 "[ . 1 . 2]" 1
383 1 5 TRP HB2 1 38 PHE QD . . 3.530 2.704 2.362 2.934 . 0 0 "[ . 1 . 2]" 1
384 1 5 TRP H 1 5 TRP HB2 . . 3.480 3.100 3.023 3.195 . 0 0 "[ . 1 . 2]" 1
385 1 5 TRP HB2 1 5 TRP HE3 . . 3.460 2.332 2.330 2.338 . 0 0 "[ . 1 . 2]" 1
386 1 19 ALA MB 1 22 THR HB . . 5.330 4.336 4.020 4.501 . 0 0 "[ . 1 . 2]" 1
387 1 19 ALA H 1 22 THR HB . . 4.940 4.872 4.537 4.970 0.030 16 0 "[ . 1 . 2]" 1
388 1 22 THR H 1 22 THR HB . . 3.060 2.363 2.187 2.471 . 0 0 "[ . 1 . 2]" 1
389 1 22 THR HB 1 23 CYS H . . 3.260 3.231 3.042 3.293 0.033 6 0 "[ . 1 . 2]" 1
390 1 13 TYR QD 1 22 THR HB . . 4.870 3.562 2.933 4.209 . 0 0 "[ . 1 . 2]" 1
391 1 21 THR MG 1 22 THR HB . . 4.420 4.280 4.042 4.436 0.016 8 0 "[ . 1 . 2]" 1
392 1 18 THR MG 1 22 THR HB . . 4.710 3.806 3.395 4.061 . 0 0 "[ . 1 . 2]" 1
393 1 20 TRP QB 1 38 PHE HZ . . 3.640 2.022 1.950 2.321 . 0 0 "[ . 1 . 2]" 1
394 1 13 TYR QE 1 22 THR HB . . 4.450 2.847 1.997 3.630 . 0 0 "[ . 1 . 2]" 1
395 1 20 TRP H 1 20 TRP QB . . 2.880 2.178 2.167 2.183 . 0 0 "[ . 1 . 2]" 1
396 1 20 TRP QB 1 20 TRP HE3 . . 3.750 2.314 2.310 2.323 . 0 0 "[ . 1 . 2]" 1
397 1 2 PRO HB2 1 20 TRP QB . . 3.870 3.773 3.635 3.881 0.011 16 0 "[ . 1 . 2]" 1
398 1 2 PRO HG3 1 20 TRP QB . . 4.570 2.759 1.983 3.190 . 0 0 "[ . 1 . 2]" 1
399 1 20 TRP QB 1 21 THR H . . 3.160 2.554 2.494 2.706 . 0 0 "[ . 1 . 2]" 1
400 1 20 TRP QB 1 20 TRP HD1 . . 3.330 2.896 2.864 2.917 . 0 0 "[ . 1 . 2]" 1
401 1 16 SER HA 1 20 TRP QB . . 5.210 4.528 4.245 4.795 . 0 0 "[ . 1 . 2]" 1
402 1 52 CYS H 1 52 CYS HB2 . . 3.880 3.213 2.767 3.620 . 0 0 "[ . 1 . 2]" 1
403 1 30 CYS HB3 1 52 CYS HB2 . . 3.790 2.978 2.060 3.658 . 0 0 "[ . 1 . 2]" 1
404 1 8 PRO HA 1 11 CYS HB2 . . 4.550 3.255 2.701 3.580 . 0 0 "[ . 1 . 2]" 1
405 1 11 CYS HB2 1 12 ALA H . . 4.870 4.032 3.821 4.294 . 0 0 "[ . 1 . 2]" 1
406 1 6 PHE QE 1 11 CYS HB2 . . 4.800 3.732 2.897 4.033 . 0 0 "[ . 1 . 2]" 1
407 1 11 CYS HB2 1 13 TYR H . . 4.720 4.439 3.966 4.716 . 0 0 "[ . 1 . 2]" 1
408 1 11 CYS H 1 11 CYS HB2 . . 3.420 3.065 2.928 3.270 . 0 0 "[ . 1 . 2]" 1
409 1 39 ASP HB3 1 40 VAL HB . . 4.880 4.368 3.729 5.119 0.239 3 0 "[ . 1 . 2]" 1
410 1 39 ASP H 1 39 ASP HB3 . . 3.730 2.513 2.267 3.218 . 0 0 "[ . 1 . 2]" 1
411 1 39 ASP HB3 1 40 VAL H . . 2.780 2.077 1.827 3.496 0.716 18 1 "[ . 1 . + 2]" 1
412 1 39 ASP HB3 1 41 VAL H . . 4.560 3.663 3.286 5.242 0.682 3 3 "[ +*. 1 . - 2]" 1
413 1 32 THR HB 1 33 CYS HB3 . . 4.900 4.592 4.303 4.773 . 0 0 "[ . 1 . 2]" 1
414 1 7 THR MG 1 39 ASP HB3 . . 3.970 3.507 2.582 3.904 . 0 0 "[ . 1 . 2]" 1
415 1 33 CYS H 1 33 CYS HB3 . . 3.470 2.329 2.092 2.629 . 0 0 "[ . 1 . 2]" 1
416 1 33 CYS HB3 1 34 CYS H . . 4.920 3.589 2.860 4.177 . 0 0 "[ . 1 . 2]" 1
417 1 47 GLN HA 1 50 ALA H . . 4.050 3.448 3.223 3.839 . 0 0 "[ . 1 . 2]" 1
418 1 31 TYR QD 1 47 GLN HA . . 3.550 3.073 2.758 3.311 . 0 0 "[ . 1 . 2]" 1
419 1 31 TYR QE 1 47 GLN HA . . 3.870 3.312 2.866 3.971 0.101 15 0 "[ . 1 . 2]" 1
420 1 47 GLN HA 1 47 GLN HG2 . . 3.670 2.176 1.971 3.577 . 0 0 "[ . 1 . 2]" 1
421 1 47 GLN HA 1 50 ALA MB . . 3.970 2.323 2.142 2.900 . 0 0 "[ . 1 . 2]" 1
422 1 47 GLN HA 1 47 GLN HG3 . . 3.720 2.980 2.478 3.241 . 0 0 "[ . 1 . 2]" 1
423 1 6 PHE QD 1 8 PRO HA . . 4.940 4.680 4.545 4.778 . 0 0 "[ . 1 . 2]" 1
424 1 6 PHE QE 1 8 PRO HA . . 4.500 3.449 3.203 3.644 . 0 0 "[ . 1 . 2]" 1
425 1 8 PRO HA 1 11 CYS H . . 4.130 3.578 3.344 3.799 . 0 0 "[ . 1 . 2]" 1
426 1 6 PHE HZ 1 8 PRO HA . . 4.110 3.267 2.795 3.570 . 0 0 "[ . 1 . 2]" 1
427 1 8 PRO HA 1 10 THR H . . 5.260 3.383 3.222 3.562 . 0 0 "[ . 1 . 2]" 1
428 1 16 SER HB3 1 17 ASN H . . 4.620 4.070 3.639 4.326 . 0 0 "[ . 1 . 2]" 1
429 1 31 TYR H 1 31 TYR QB . . 3.520 2.038 1.939 2.196 . 0 0 "[ . 1 . 2]" 1
430 1 13 TYR HB3 1 14 GLY H . . 3.620 3.020 2.361 3.387 . 0 0 "[ . 1 . 2]" 1
431 1 16 SER H 1 16 SER HB3 . . 3.150 2.846 2.259 3.517 0.367 11 0 "[ . 1 . 2]" 1
432 1 13 TYR H 1 13 TYR HB3 . . 4.140 3.565 3.385 3.818 . 0 0 "[ . 1 . 2]" 1
433 1 6 PHE QD 1 16 SER HB3 . . 4.000 2.038 1.981 2.311 . 0 0 "[ . 1 . 2]" 1
434 1 31 TYR QB 1 32 THR HA . . 5.060 4.331 4.190 4.507 . 0 0 "[ . 1 . 2]" 1
435 1 13 TYR HB3 1 14 GLY HA3 . . 5.150 5.057 4.591 5.344 0.194 1 0 "[ . 1 . 2]" 1
436 1 6 PHE HB2 1 16 SER HB3 . . 4.520 3.818 2.602 4.378 . 0 0 "[ . 1 . 2]" 1
437 1 13 TYR HB3 1 19 ALA MB . . 4.350 2.760 1.975 4.045 . 0 0 "[ . 1 . 2]" 1
438 1 31 TYR QB 1 50 ALA MB . . 4.160 2.765 2.422 3.236 . 0 0 "[ . 1 . 2]" 1
439 1 23 CYS H 1 23 CYS HB2 . . 3.850 2.114 2.063 2.152 . 0 0 "[ . 1 . 2]" 1
440 1 42 GLY HA2 1 45 ALA H . . 4.920 3.684 3.462 3.816 . 0 0 "[ . 1 . 2]" 1
441 1 5 TRP HE3 1 42 GLY HA2 . . 4.060 2.331 2.068 2.582 . 0 0 "[ . 1 . 2]" 1
442 1 38 PHE QD 1 42 GLY HA2 . . 4.230 3.165 2.662 3.406 . 0 0 "[ . 1 . 2]" 1
443 1 38 PHE QE 1 42 GLY HA2 . . 5.070 3.807 3.550 4.057 . 0 0 "[ . 1 . 2]" 1
444 1 42 GLY HA2 1 44 GLN H . . 5.360 5.051 4.704 5.228 . 0 0 "[ . 1 . 2]" 1
445 1 34 CYS HB2 1 47 GLN HG2 . . 5.500 4.573 4.042 5.563 0.063 15 0 "[ . 1 . 2]" 1
446 1 42 GLY HA2 1 45 ALA MB . . 4.770 2.500 2.195 2.933 . 0 0 "[ . 1 . 2]" 1
447 1 34 CYS HB2 1 43 GLU HG2 . . 5.240 4.159 3.395 5.216 . 0 0 "[ . 1 . 2]" 1
448 1 34 CYS HB2 1 43 GLU HG3 . . 4.540 4.273 3.052 5.257 0.717 2 5 "[ + *. - *1 . *]" 1
449 1 34 CYS HB2 1 35 SER H . . 4.230 3.190 2.741 3.534 . 0 0 "[ . 1 . 2]" 1
450 1 6 PHE HB3 1 7 THR H . . 4.660 4.483 4.439 4.526 . 0 0 "[ . 1 . 2]" 1
451 1 2 PRO HD2 1 5 TRP HZ3 . . 5.500 5.435 5.117 5.533 0.033 15 0 "[ . 1 . 2]" 1
452 1 38 PHE HB3 1 43 GLU H . . 3.790 2.380 2.068 2.618 . 0 0 "[ . 1 . 2]" 1
453 1 46 CYS H 1 46 CYS HA . . 2.770 2.831 2.798 2.865 0.095 1 0 "[ . 1 . 2]" 1
454 1 2 PRO HD2 1 3 GLU H . . 3.990 2.870 2.707 4.076 0.086 7 0 "[ . 1 . 2]" 1
455 1 37 CYS H 1 37 CYS HB2 . . 3.200 2.465 2.170 2.801 . 0 0 "[ . 1 . 2]" 1
456 1 20 TRP HZ2 1 46 CYS HA . . 4.070 3.174 2.906 3.501 . 0 0 "[ . 1 . 2]" 1
457 1 5 TRP H 1 6 PHE HB3 . . 5.360 3.902 3.715 4.213 . 0 0 "[ . 1 . 2]" 1
458 1 45 ALA H 1 46 CYS HA . . 4.810 4.935 4.904 4.973 0.163 8 0 "[ . 1 . 2]" 1
459 1 38 PHE H 1 38 PHE HB3 . . 4.040 3.814 3.496 3.853 . 0 0 "[ . 1 . 2]" 1
460 1 5 TRP HE3 1 6 PHE HB3 . . 4.720 4.753 4.734 4.775 0.055 8 0 "[ . 1 . 2]" 1
461 1 20 TRP HE3 1 46 CYS HA . . 4.670 4.721 4.630 4.775 0.105 7 0 "[ . 1 . 2]" 1
462 1 5 TRP HB3 1 6 PHE HB3 . . 5.230 5.157 5.044 5.222 . 0 0 "[ . 1 . 2]" 1
463 1 38 PHE HB3 1 42 GLY HA3 . . 3.980 1.991 1.941 2.273 . 0 0 "[ . 1 . 2]" 1
464 1 46 CYS HA 1 46 CYS QB . . 2.640 2.348 2.299 2.398 . 0 0 "[ . 1 . 2]" 1
465 1 46 CYS HA 1 48 MET H . . 4.990 4.351 4.046 4.694 . 0 0 "[ . 1 . 2]" 1
466 1 46 CYS HA 1 49 SER H . . 4.180 3.160 2.986 3.292 . 0 0 "[ . 1 . 2]" 1
467 1 20 TRP HH2 1 46 CYS HA . . 3.970 3.002 2.795 3.295 . 0 0 "[ . 1 . 2]" 1
468 1 7 THR MG 1 38 PHE HB3 . . 5.140 5.045 4.734 5.154 0.014 19 0 "[ . 1 . 2]" 1
469 1 24 THR MG 1 46 CYS HA . . 3.880 3.502 3.236 3.844 . 0 0 "[ . 1 . 2]" 1
470 1 16 SER HA 1 20 TRP H . . 4.320 3.641 3.453 3.845 . 0 0 "[ . 1 . 2]" 1
471 1 16 SER HA 1 19 ALA H . . 3.840 3.355 3.236 3.599 . 0 0 "[ . 1 . 2]" 1
472 1 6 PHE QD 1 16 SER HA . . 3.830 3.082 2.813 3.253 . 0 0 "[ . 1 . 2]" 1
473 1 6 PHE HZ 1 16 SER HA . . 4.980 3.627 3.336 3.887 . 0 0 "[ . 1 . 2]" 1
474 1 16 SER HA 1 18 THR H . . 5.150 4.689 4.316 5.138 . 0 0 "[ . 1 . 2]" 1
475 1 27 GLY H 1 30 CYS HB3 . . 3.810 3.577 3.321 3.822 0.012 15 0 "[ . 1 . 2]" 1
476 1 34 CYS HB3 1 47 GLN H . . 4.680 4.131 3.703 4.509 . 0 0 "[ . 1 . 2]" 1
477 1 34 CYS H 1 34 CYS HB3 . . 3.490 3.538 3.496 3.560 0.070 18 0 "[ . 1 . 2]" 1
478 1 34 CYS HB3 1 35 SER H . . 4.100 4.035 3.781 4.172 0.072 9 0 "[ . 1 . 2]" 1
479 1 34 CYS HB3 1 38 PHE QE . . 4.740 3.548 2.825 4.200 . 0 0 "[ . 1 . 2]" 1
480 1 30 CYS H 1 30 CYS HB3 . . 3.110 2.231 2.188 2.360 . 0 0 "[ . 1 . 2]" 1
481 1 23 CYS HB3 1 34 CYS HB3 . . 4.970 4.854 4.650 4.998 0.028 16 0 "[ . 1 . 2]" 1
482 1 34 CYS HB3 1 43 GLU HG3 . . 4.640 3.930 2.992 5.095 0.455 4 0 "[ . 1 . 2]" 1
483 1 30 CYS HB3 1 31 TYR H . . 4.550 2.511 2.305 2.927 . 0 0 "[ . 1 . 2]" 1
484 1 30 CYS HB3 1 52 CYS HB3 . . 4.610 2.702 2.065 3.792 . 0 0 "[ . 1 . 2]" 1
485 1 38 PHE HB2 1 43 GLU HB2 . . 4.810 2.981 2.120 3.774 . 0 0 "[ . 1 . 2]" 1
486 1 38 PHE HB2 1 43 GLU H . . 3.860 3.442 2.923 3.909 0.049 13 0 "[ . 1 . 2]" 1
487 1 34 CYS HB3 1 46 CYS H . . 4.980 4.210 4.051 4.426 . 0 0 "[ . 1 . 2]" 1
488 1 38 PHE HB2 1 39 ASP H . . 4.070 3.607 3.412 3.740 . 0 0 "[ . 1 . 2]" 1
489 1 38 PHE H 1 38 PHE HB2 . . 3.790 2.762 2.298 2.814 . 0 0 "[ . 1 . 2]" 1
490 1 6 PHE HZ 1 11 CYS HB3 . . 4.620 4.210 3.507 4.503 . 0 0 "[ . 1 . 2]" 1
491 1 11 CYS HB3 1 12 ALA H . . 4.980 3.214 2.675 3.768 . 0 0 "[ . 1 . 2]" 1
492 1 11 CYS H 1 11 CYS HB3 . . 3.400 3.148 2.698 3.356 . 0 0 "[ . 1 . 2]" 1
493 1 8 PRO HA 1 11 CYS HB3 . . 3.930 2.862 2.309 3.188 . 0 0 "[ . 1 . 2]" 1
494 1 2 PRO HD3 1 3 GLU H . . 4.840 3.923 3.828 4.654 . 0 0 "[ . 1 . 2]" 1
495 1 2 PRO HD3 1 5 TRP HH2 . . 5.280 4.665 4.334 5.172 . 0 0 "[ . 1 . 2]" 1
496 1 17 ASN QB 1 18 THR H . . 3.040 2.372 2.011 2.573 . 0 0 "[ . 1 . 2]" 1
497 1 16 SER H 1 17 ASN QB . . 4.840 4.050 3.871 4.350 . 0 0 "[ . 1 . 2]" 1
498 1 17 ASN QB 1 19 ALA H . . 4.990 4.421 4.205 4.724 . 0 0 "[ . 1 . 2]" 1
499 1 17 ASN H 1 17 ASN QB . . 2.830 2.131 2.003 2.382 . 0 0 "[ . 1 . 2]" 1
500 1 48 MET H 1 48 MET HG2 . . 3.980 2.986 1.945 3.814 . 0 0 "[ . 1 . 2]" 1
501 1 23 CYS H 1 23 CYS HB3 . . 3.230 3.240 3.094 3.339 0.109 15 0 "[ . 1 . 2]" 1
502 1 23 CYS HB3 1 34 CYS H . . 4.560 4.544 4.379 4.633 0.073 15 0 "[ . 1 . 2]" 1
503 1 39 ASP H 1 39 ASP HB2 . . 3.110 3.081 2.948 3.550 0.440 3 0 "[ . 1 . 2]" 1
504 1 15 ASP HB2 1 17 ASN H . . 4.110 3.703 3.216 4.062 . 0 0 "[ . 1 . 2]" 1
505 1 39 ASP HB2 1 40 VAL H . . 3.430 3.087 1.856 3.454 0.024 1 0 "[ . 1 . 2]" 1
506 1 7 THR MG 1 39 ASP HB2 . . 3.580 2.754 2.209 4.019 0.439 3 0 "[ . 1 . 2]" 1
507 1 8 PRO HD3 1 9 ASP H . . 4.550 3.802 3.704 3.844 . 0 0 "[ . 1 . 2]" 1
508 1 7 THR H 1 8 PRO HD3 . . 4.850 3.897 3.778 3.988 . 0 0 "[ . 1 . 2]" 1
509 1 6 PHE QD 1 8 PRO HD3 . . 3.650 3.089 2.905 3.201 . 0 0 "[ . 1 . 2]" 1
510 1 11 CYS HB2 1 37 CYS HB3 . . 4.880 4.700 3.451 4.917 0.037 5 0 "[ . 1 . 2]" 1
511 1 37 CYS H 1 37 CYS HB3 . . 3.910 3.390 3.165 3.710 . 0 0 "[ . 1 . 2]" 1
512 1 37 CYS HB3 1 38 PHE QD . . 5.190 4.019 3.631 4.578 . 0 0 "[ . 1 . 2]" 1
513 1 48 MET HG3 1 49 SER H . . 4.980 4.573 2.067 4.983 0.003 14 0 "[ . 1 . 2]" 1
514 1 6 PHE QE 1 8 PRO HD3 . . 4.050 3.473 3.308 3.563 . 0 0 "[ . 1 . 2]" 1
515 1 19 ALA MB 1 37 CYS HB3 . . 3.640 2.852 2.091 3.459 . 0 0 "[ . 1 . 2]" 1
516 1 48 MET H 1 48 MET HG3 . . 4.020 2.992 2.478 3.594 . 0 0 "[ . 1 . 2]" 1
517 1 15 ASP HB3 1 17 ASN H . . 4.880 3.114 2.853 3.662 . 0 0 "[ . 1 . 2]" 1
518 1 15 ASP HB3 1 18 THR H . . 4.690 2.890 2.486 3.339 . 0 0 "[ . 1 . 2]" 1
519 1 13 TYR HB2 1 14 GLY H . . 4.260 3.953 3.460 4.228 . 0 0 "[ . 1 . 2]" 1
520 1 15 ASP HB3 1 16 SER H . . 3.780 2.982 2.574 3.454 . 0 0 "[ . 1 . 2]" 1
521 1 15 ASP H 1 15 ASP HB3 . . 3.820 3.667 3.556 3.968 0.148 7 0 "[ . 1 . 2]" 1
522 1 13 TYR HB2 1 18 THR MG . . 4.420 3.715 2.344 4.398 . 0 0 "[ . 1 . 2]" 1
523 1 15 ASP HB3 1 19 ALA H . . 4.280 4.299 3.806 4.678 0.398 13 0 "[ . 1 . 2]" 1
524 1 13 TYR H 1 13 TYR HB2 . . 3.530 2.452 2.056 2.758 . 0 0 "[ . 1 . 2]" 1
525 1 13 TYR HB2 1 19 ALA MB . . 3.680 2.400 1.992 2.691 . 0 0 "[ . 1 . 2]" 1
526 1 9 ASP HB2 1 10 THR H . . 4.330 3.563 3.092 3.872 . 0 0 "[ . 1 . 2]" 1
527 1 9 ASP H 1 9 ASP HB2 . . 3.480 2.213 2.030 2.388 . 0 0 "[ . 1 . 2]" 1
528 1 9 ASP HB2 1 10 THR MG . . 4.430 3.967 3.343 4.439 0.009 20 0 "[ . 1 . 2]" 1
529 1 5 TRP HZ3 1 42 GLY HA3 . . 5.250 5.330 4.849 5.965 0.715 19 3 "[ . 1 *-. +2]" 1
530 1 42 GLY HA3 1 46 CYS H . . 4.510 4.677 4.450 4.995 0.485 14 0 "[ . 1 . 2]" 1
531 1 9 ASP H 1 9 ASP HB3 . . 3.130 3.277 2.990 3.576 0.446 17 0 "[ . 1 . 2]" 1
532 1 5 TRP HE3 1 42 GLY HA3 . . 3.940 3.259 2.830 3.798 . 0 0 "[ . 1 . 2]" 1
533 1 9 ASP HB3 1 10 THR H . . 4.090 3.816 3.501 4.157 0.067 1 0 "[ . 1 . 2]" 1
534 1 42 GLY HA3 1 45 ALA H . . 4.670 4.647 4.516 4.767 0.097 19 0 "[ . 1 . 2]" 1
535 1 42 GLY HA3 1 44 GLN H . . 5.190 5.184 4.846 5.393 0.203 15 0 "[ . 1 . 2]" 1
536 1 20 TRP HZ3 1 42 GLY HA3 . . 5.230 4.385 3.816 5.032 . 0 0 "[ . 1 . 2]" 1
537 1 5 TRP HB3 1 42 GLY HA3 . . 5.090 2.861 2.361 3.259 . 0 0 "[ . 1 . 2]" 1
538 1 38 PHE HB2 1 42 GLY HA3 . . 4.850 3.542 3.438 3.767 . 0 0 "[ . 1 . 2]" 1
539 1 42 GLY HA3 1 45 ALA MB . . 3.820 3.965 3.685 4.368 0.548 19 2 "[ . 1 - . +2]" 1
540 1 9 ASP HB3 1 10 THR MG . . 4.480 4.135 3.633 4.488 0.008 11 0 "[ . 1 . 2]" 1
541 1 52 CYS H 1 52 CYS HB3 . . 3.630 3.633 3.518 3.895 0.265 15 0 "[ . 1 . 2]" 1
542 1 28 GLN H 1 28 GLN HG2 . . 4.680 3.790 2.008 4.833 0.153 4 0 "[ . 1 . 2]" 1
543 1 4 ASP QB 1 5 TRP HD1 . . 4.060 2.217 2.068 2.462 . 0 0 "[ . 1 . 2]" 1
544 1 4 ASP H 1 4 ASP QB . . 2.960 2.446 2.082 2.730 . 0 0 "[ . 1 . 2]" 1
545 1 4 ASP QB 1 5 TRP H . . 3.870 3.002 2.542 3.249 . 0 0 "[ . 1 . 2]" 1
546 1 51 GLN H 1 51 GLN HG2 . . 4.610 4.379 4.099 4.574 . 0 0 "[ . 1 . 2]" 1
547 1 51 GLN H 1 51 GLN HG3 . . 4.880 4.446 4.006 4.753 . 0 0 "[ . 1 . 2]" 1
548 1 26 PRO HB2 1 27 GLY H . . 3.840 3.733 3.582 3.862 0.022 15 0 "[ . 1 . 2]" 1
549 1 20 TRP HE3 1 46 CYS QB . . 4.550 3.600 3.379 3.777 . 0 0 "[ . 1 . 2]" 1
550 1 34 CYS HB3 1 46 CYS QB . . 4.740 1.988 1.951 2.064 . 0 0 "[ . 1 . 2]" 1
551 1 46 CYS H 1 46 CYS QB . . 3.020 2.221 2.196 2.236 . 0 0 "[ . 1 . 2]" 1
552 1 38 PHE HZ 1 46 CYS QB . . 5.440 3.312 3.020 3.509 . 0 0 "[ . 1 . 2]" 1
553 1 45 ALA HA 1 46 CYS QB . . 5.340 5.213 5.184 5.230 . 0 0 "[ . 1 . 2]" 1
554 1 47 GLN H 1 47 GLN QB . . 2.780 2.109 1.999 2.172 . 0 0 "[ . 1 . 2]" 1
555 1 3 GLU HG2 1 4 ASP H . . 3.700 2.771 1.970 4.314 0.614 8 1 "[ . + 1 . 2]" 1
556 1 46 CYS H 1 47 GLN QB . . 4.660 4.172 4.066 4.331 . 0 0 "[ . 1 . 2]" 1
557 1 31 TYR QD 1 47 GLN QB . . 4.950 4.491 4.303 4.690 . 0 0 "[ . 1 . 2]" 1
558 1 31 TYR QE 1 47 GLN QB . . 4.100 3.322 2.965 3.947 . 0 0 "[ . 1 . 2]" 1
559 1 46 CYS HA 1 47 GLN QB . . 5.210 5.224 5.111 5.259 0.049 2 0 "[ . 1 . 2]" 1
560 1 47 GLN QB 1 50 ALA MB . . 5.210 4.023 3.844 4.528 . 0 0 "[ . 1 . 2]" 1
561 1 47 GLN QB 1 47 GLN HG2 . . 2.680 2.498 2.204 2.571 . 0 0 "[ . 1 . 2]" 1
562 1 2 PRO HB2 1 20 TRP HE3 . . 4.150 3.981 3.663 4.164 0.014 2 0 "[ . 1 . 2]" 1
563 1 2 PRO HB2 1 20 TRP H . . 4.880 4.902 4.884 4.925 0.045 19 0 "[ . 1 . 2]" 1
564 1 48 MET H 1 48 MET QB . . 2.920 2.202 2.021 2.510 . 0 0 "[ . 1 . 2]" 1
565 1 48 MET QB 1 49 SER H . . 3.540 2.824 2.432 3.548 0.008 6 0 "[ . 1 . 2]" 1
566 1 2 PRO HB2 1 5 TRP HE3 . . 4.870 3.648 3.283 3.885 . 0 0 "[ . 1 . 2]" 1
567 1 48 MET QB 1 50 ALA H . . 4.950 4.498 4.208 4.932 . 0 0 "[ . 1 . 2]" 1
568 1 3 GLU H 1 3 GLU HG3 . . 3.880 3.148 1.954 3.823 . 0 0 "[ . 1 . 2]" 1
569 1 28 GLN H 1 28 GLN QB . . 3.420 2.416 2.084 2.869 . 0 0 "[ . 1 . 2]" 1
570 1 28 GLN QB 1 29 THR H . . 4.000 3.020 2.583 3.816 . 0 0 "[ . 1 . 2]" 1
571 1 28 GLN QB 1 29 THR MG . . 3.890 2.684 2.223 3.350 . 0 0 "[ . 1 . 2]" 1
572 1 6 PHE QE 1 8 PRO QB . . 3.750 2.517 2.241 2.697 . 0 0 "[ . 1 . 2]" 1
573 1 8 PRO QB 1 9 ASP H . . 4.730 3.748 3.594 3.802 . 0 0 "[ . 1 . 2]" 1
574 1 40 VAL H 1 40 VAL HB . . 2.980 2.677 2.118 3.027 0.047 1 0 "[ . 1 . 2]" 1
575 1 40 VAL HB 1 41 VAL H . . 4.230 3.684 2.655 3.788 . 0 0 "[ . 1 . 2]" 1
576 1 6 PHE QD 1 8 PRO QB . . 4.650 4.154 4.039 4.238 . 0 0 "[ . 1 . 2]" 1
577 1 6 PHE HZ 1 8 PRO QB . . 4.540 2.082 1.973 2.369 . 0 0 "[ . 1 . 2]" 1
578 1 51 GLN H 1 51 GLN QB . . 3.560 2.297 2.084 2.467 . 0 0 "[ . 1 . 2]" 1
579 1 25 THR MG 1 26 PRO QG . . 5.500 4.654 4.473 5.027 . 0 0 "[ . 1 . 2]" 1
580 1 26 PRO QG 1 27 GLY H . . 5.390 4.935 4.877 4.977 . 0 0 "[ . 1 . 2]" 1
581 1 43 GLU H 1 43 GLU HB2 . . 3.090 2.363 2.128 2.648 . 0 0 "[ . 1 . 2]" 1
582 1 44 GLN QB 1 47 GLN H . . 4.900 4.899 4.804 4.960 0.060 8 0 "[ . 1 . 2]" 1
583 1 51 GLN QB 1 52 CYS H . . 5.140 4.044 4.003 4.086 . 0 0 "[ . 1 . 2]" 1
584 1 44 GLN H 1 44 GLN QB . . 3.040 2.274 2.209 2.354 . 0 0 "[ . 1 . 2]" 1
585 1 44 GLN QB 1 45 ALA MB . . 5.040 4.553 3.761 4.703 . 0 0 "[ . 1 . 2]" 1
586 1 43 GLU H 1 43 GLU HB3 . . 3.020 2.697 2.362 2.970 . 0 0 "[ . 1 . 2]" 1
587 1 8 PRO HG2 1 9 ASP H . . 4.470 3.778 3.463 3.896 . 0 0 "[ . 1 . 2]" 1
588 1 3 GLU H 1 3 GLU HB3 . . 3.070 2.485 2.258 3.497 0.427 8 0 "[ . 1 . 2]" 1
589 1 26 PRO HB3 1 27 GLY H . . 4.440 4.029 3.919 4.126 . 0 0 "[ . 1 . 2]" 1
590 1 6 PHE HZ 1 8 PRO HG3 . . 5.430 3.664 3.305 4.046 . 0 0 "[ . 1 . 2]" 1
591 1 5 TRP HE1 1 41 VAL HB . . 3.940 3.806 3.347 3.972 0.032 9 0 "[ . 1 . 2]" 1
592 1 6 PHE QE 1 8 PRO HG3 . . 4.660 2.205 1.997 2.392 . 0 0 "[ . 1 . 2]" 1
593 1 41 VAL HB 1 42 GLY H . . 3.170 2.286 1.950 2.752 . 0 0 "[ . 1 . 2]" 1
594 1 5 TRP HD1 1 41 VAL HB . . 3.570 2.661 2.295 2.912 . 0 0 "[ . 1 . 2]" 1
595 1 47 GLN H 1 47 GLN HG2 . . 3.800 3.652 3.435 4.016 0.216 1 0 "[ . 1 . 2]" 1
596 1 31 TYR QD 1 47 GLN HG2 . . 4.780 3.128 2.215 4.060 . 0 0 "[ . 1 . 2]" 1
597 1 31 TYR QE 1 47 GLN HG2 . . 3.590 2.032 1.971 2.461 . 0 0 "[ . 1 . 2]" 1
598 1 2 PRO HB3 1 38 PHE QE . . 4.320 2.579 2.122 2.884 . 0 0 "[ . 1 . 2]" 1
599 1 2 PRO HB3 1 5 TRP HB2 . . 4.730 3.995 3.564 4.105 . 0 0 "[ . 1 . 2]" 1
600 1 2 PRO HB3 1 20 TRP QB . . 5.330 3.201 3.045 3.302 . 0 0 "[ . 1 . 2]" 1
601 1 43 GLU H 1 43 GLU HG2 . . 4.850 4.404 4.240 4.615 . 0 0 "[ . 1 . 2]" 1
602 1 34 CYS HB3 1 43 GLU HG2 . . 5.160 3.745 2.942 4.751 . 0 0 "[ . 1 . 2]" 1
603 1 19 ALA MB 1 22 THR H . . 5.500 4.699 4.400 4.849 . 0 0 "[ . 1 . 2]" 1
604 1 19 ALA MB 1 37 CYS HB2 . . 4.720 3.919 3.275 4.555 . 0 0 "[ . 1 . 2]" 1
605 1 18 THR H 1 19 ALA MB . . 5.500 4.173 4.045 4.348 . 0 0 "[ . 1 . 2]" 1
606 1 19 ALA MB 1 20 TRP H . . 3.460 2.324 2.180 2.415 . 0 0 "[ . 1 . 2]" 1
607 1 16 SER H 1 19 ALA MB . . 5.500 4.192 4.067 4.513 . 0 0 "[ . 1 . 2]" 1
608 1 19 ALA H 1 19 ALA MB . . 3.070 2.115 2.079 2.163 . 0 0 "[ . 1 . 2]" 1
609 1 19 ALA MB 1 23 CYS H . . 5.500 4.780 4.563 4.869 . 0 0 "[ . 1 . 2]" 1
610 1 6 PHE QE 1 19 ALA MB . . 3.610 2.116 1.833 2.360 . 0 0 "[ . 1 . 2]" 1
611 1 6 PHE QD 1 19 ALA MB . . 3.980 2.702 2.437 2.897 . 0 0 "[ . 1 . 2]" 1
612 1 15 ASP H 1 19 ALA MB . . 5.190 3.811 3.458 4.235 . 0 0 "[ . 1 . 2]" 1
613 1 13 TYR QD 1 19 ALA MB . . 3.800 2.984 2.341 3.431 . 0 0 "[ . 1 . 2]" 1
614 1 6 PHE HZ 1 19 ALA MB . . 5.160 3.038 2.809 3.331 . 0 0 "[ . 1 . 2]" 1
615 1 13 TYR QE 1 19 ALA MB . . 4.940 4.561 4.107 4.983 0.043 17 0 "[ . 1 . 2]" 1
616 1 6 PHE HB3 1 19 ALA MB . . 4.850 4.834 4.628 4.906 0.056 1 0 "[ . 1 . 2]" 1
617 1 16 SER HA 1 19 ALA MB . . 3.420 2.123 1.990 2.361 . 0 0 "[ . 1 . 2]" 1
618 1 18 THR MG 1 19 ALA MB . . 5.140 3.020 2.913 3.300 . 0 0 "[ . 1 . 2]" 1
619 1 43 GLU H 1 43 GLU HG3 . . 4.960 4.377 4.046 4.528 . 0 0 "[ . 1 . 2]" 1
620 1 50 ALA MB 1 51 GLN H . . 3.960 3.604 3.386 3.766 . 0 0 "[ . 1 . 2]" 1
621 1 49 SER H 1 50 ALA MB . . 4.950 3.985 3.526 4.235 . 0 0 "[ . 1 . 2]" 1
622 1 46 CYS HA 1 50 ALA MB . . 5.500 4.615 3.928 4.972 . 0 0 "[ . 1 . 2]" 1
623 1 50 ALA H 1 50 ALA MB . . 2.930 2.106 1.954 2.169 . 0 0 "[ . 1 . 2]" 1
624 1 31 TYR QD 1 50 ALA MB . . 3.360 2.560 2.115 3.210 . 0 0 "[ . 1 . 2]" 1
625 1 32 THR H 1 32 THR MG . . 3.820 3.665 3.639 3.691 . 0 0 "[ . 1 . 2]" 1
626 1 32 THR MG 1 33 CYS H . . 4.480 3.576 3.285 3.770 . 0 0 "[ . 1 . 2]" 1
627 1 32 THR MG 1 34 CYS H . . 5.500 4.889 4.671 5.193 . 0 0 "[ . 1 . 2]" 1
628 1 31 TYR QD 1 32 THR MG . . 4.980 4.714 4.367 4.983 0.003 14 0 "[ . 1 . 2]" 1
629 1 22 THR MG 1 25 THR MG . . 5.500 3.812 3.237 4.251 . 0 0 "[ . 1 . 2]" 1
630 1 25 THR MG 1 26 PRO HD3 . . 5.180 3.454 3.236 3.843 . 0 0 "[ . 1 . 2]" 1
631 1 19 ALA H 1 21 THR MG . . 5.500 5.505 5.408 5.527 0.027 20 0 "[ . 1 . 2]" 1
632 1 2 PRO HG2 1 20 TRP QB . . 4.840 3.673 2.803 4.011 . 0 0 "[ . 1 . 2]" 1
633 1 21 THR H 1 21 THR MG . . 3.800 3.551 3.512 3.596 . 0 0 "[ . 1 . 2]" 1
634 1 20 TRP HZ2 1 45 ALA MB . . 4.950 4.269 4.137 4.512 . 0 0 "[ . 1 . 2]" 1
635 1 21 THR MG 1 24 THR H . . 5.500 4.488 4.380 4.645 . 0 0 "[ . 1 . 2]" 1
636 1 21 THR MG 1 24 THR MG . . 5.500 5.366 5.144 5.542 0.042 19 0 "[ . 1 . 2]" 1
637 1 45 ALA MB 1 46 CYS H . . 3.440 2.589 2.434 2.756 . 0 0 "[ . 1 . 2]" 1
638 1 42 GLY H 1 45 ALA MB . . 5.500 3.996 3.586 4.445 . 0 0 "[ . 1 . 2]" 1
639 1 21 THR MG 1 22 THR H . . 4.390 2.642 2.309 3.063 . 0 0 "[ . 1 . 2]" 1
640 1 45 ALA MB 1 47 GLN H . . 5.330 4.274 4.165 4.394 . 0 0 "[ . 1 . 2]" 1
641 1 45 ALA MB 1 48 MET H . . 5.500 4.818 4.611 5.067 . 0 0 "[ . 1 . 2]" 1
642 1 5 TRP HZ2 1 45 ALA MB . . 5.210 4.053 3.714 4.255 . 0 0 "[ . 1 . 2]" 1
643 1 45 ALA H 1 45 ALA MB . . 3.100 2.197 2.036 2.232 . 0 0 "[ . 1 . 2]" 1
644 1 5 TRP HH2 1 45 ALA MB . . 4.000 3.286 3.121 3.507 . 0 0 "[ . 1 . 2]" 1
645 1 20 TRP HH2 1 45 ALA MB . . 3.540 2.062 1.943 2.393 . 0 0 "[ . 1 . 2]" 1
646 1 15 ASP HA 1 18 THR MG . . 5.260 4.223 3.995 4.829 . 0 0 "[ . 1 . 2]" 1
647 1 28 GLN HG3 1 29 THR MG . . 5.280 4.123 1.959 5.239 . 0 0 "[ . 1 . 2]" 1
648 1 29 THR MG 1 32 THR MG . . 4.840 2.603 2.104 3.061 . 0 0 "[ . 1 . 2]" 1
649 1 18 THR H 1 18 THR MG . . 4.310 2.739 2.442 3.175 . 0 0 "[ . 1 . 2]" 1
650 1 14 GLY H 1 18 THR MG . . 5.000 3.790 3.266 4.383 . 0 0 "[ . 1 . 2]" 1
651 1 18 THR MG 1 19 ALA H . . 4.220 2.124 1.920 2.600 . 0 0 "[ . 1 . 2]" 1
652 1 29 THR H 1 29 THR MG . . 3.720 2.715 2.238 3.068 . 0 0 "[ . 1 . 2]" 1
653 1 15 ASP H 1 18 THR MG . . 5.130 2.819 2.420 3.302 . 0 0 "[ . 1 . 2]" 1
654 1 13 TYR QD 1 18 THR MG . . 4.040 2.867 1.770 3.858 . 0 0 "[ . 1 . 2]" 1
655 1 28 GLN HG2 1 29 THR MG . . 5.320 4.011 2.030 5.241 . 0 0 "[ . 1 . 2]" 1
656 1 39 ASP H 1 40 VAL QG . . 5.500 4.517 4.413 4.987 . 0 0 "[ . 1 . 2]" 1
657 1 7 THR HB 1 10 THR MG . . 5.460 2.239 2.013 2.632 . 0 0 "[ . 1 . 2]" 1
658 1 40 VAL H 1 40 VAL QG . . 3.460 2.056 1.896 2.913 . 0 0 "[ . 1 . 2]" 1
659 1 40 VAL QG 1 41 VAL H . . 4.150 1.812 1.735 1.980 . 0 0 "[ . 1 . 2]" 1
660 1 10 THR MG 1 11 CYS H . . 5.400 3.812 3.724 3.944 . 0 0 "[ . 1 . 2]" 1
661 1 8 PRO HD3 1 10 THR MG . . 5.500 5.473 5.356 5.518 0.018 17 0 "[ . 1 . 2]" 1
662 1 10 THR H 1 10 THR MG . . 3.890 2.233 1.931 2.379 . 0 0 "[ . 1 . 2]" 1
663 1 6 PHE H 1 7 THR MG . . 5.500 3.865 3.675 4.069 . 0 0 "[ . 1 . 2]" 1
664 1 40 VAL QG 1 41 VAL QG . . 5.500 1.865 1.761 1.938 . 0 0 "[ . 1 . 2]" 1
665 1 7 THR MG 1 39 ASP H . . 3.580 3.561 3.216 3.624 0.044 20 0 "[ . 1 . 2]" 1
666 1 7 THR H 1 7 THR MG . . 3.950 2.670 2.407 2.858 . 0 0 "[ . 1 . 2]" 1
667 1 7 THR MG 1 8 PRO HD3 . . 4.130 4.081 4.007 4.172 0.042 3 0 "[ . 1 . 2]" 1
668 1 7 THR MG 1 9 ASP H . . 5.260 4.423 4.284 4.601 . 0 0 "[ . 1 . 2]" 1
669 1 47 GLN H 1 47 GLN HG3 . . 4.010 3.094 2.812 4.073 0.063 15 0 "[ . 1 . 2]" 1
670 1 31 TYR QE 1 47 GLN HG3 . . 4.340 3.165 1.978 3.597 . 0 0 "[ . 1 . 2]" 1
671 1 47 GLN QB 1 47 GLN HG3 . . 2.800 2.271 2.189 2.460 . 0 0 "[ . 1 . 2]" 1
672 1 31 TYR QD 1 47 GLN HG3 . . 5.120 4.444 2.758 4.887 . 0 0 "[ . 1 . 2]" 1
673 1 41 VAL QG 1 42 GLY H . . 4.370 3.032 2.651 3.334 . 0 0 "[ . 1 . 2]" 1
674 1 5 TRP HD1 1 41 VAL QG . . 4.280 2.779 2.576 2.930 . 0 0 "[ . 1 . 2]" 1
675 1 22 THR H 1 22 THR MG . . 4.240 3.671 3.647 3.687 . 0 0 "[ . 1 . 2]" 1
676 1 22 THR MG 1 24 THR H . . 5.500 5.346 5.071 5.499 . 0 0 "[ . 1 . 2]" 1
677 1 13 TYR QE 1 22 THR MG . . 3.770 2.150 1.831 2.658 . 0 0 "[ . 1 . 2]" 1
678 1 18 THR MG 1 22 THR MG . . 4.660 4.208 3.868 4.662 0.002 17 0 "[ . 1 . 2]" 1
679 1 22 THR MG 1 23 CYS H . . 4.420 3.951 3.628 4.111 . 0 0 "[ . 1 . 2]" 1
680 1 12 ALA H 1 12 ALA MB . . 3.020 2.086 1.958 2.271 . 0 0 "[ . 1 . 2]" 1
681 1 12 ALA MB 1 13 TYR H . . 4.050 3.057 2.612 3.789 . 0 0 "[ . 1 . 2]" 1
682 1 12 ALA MB 1 13 TYR QD . . 4.660 3.356 2.369 3.728 . 0 0 "[ . 1 . 2]" 1
683 1 12 ALA MB 1 13 TYR QE . . 4.300 3.494 2.999 4.327 0.027 19 0 "[ . 1 . 2]" 1
684 1 41 VAL QG 1 45 ALA H . . 5.350 3.710 3.553 4.011 . 0 0 "[ . 1 . 2]" 1
685 1 2 PRO HG3 1 5 TRP HE3 . . 4.650 4.637 4.173 4.693 0.043 5 0 "[ . 1 . 2]" 1
686 1 2 PRO HG3 1 5 TRP HZ3 . . 4.760 4.072 3.817 4.191 . 0 0 "[ . 1 . 2]" 1
687 1 41 VAL QG 1 42 GLY HA3 . . 5.290 4.333 3.966 4.606 . 0 0 "[ . 1 . 2]" 1
688 1 2 PRO HG3 1 20 TRP HE3 . . 4.660 3.542 2.510 3.919 . 0 0 "[ . 1 . 2]" 1
689 1 20 TRP HE1 1 24 THR MG . . 4.430 1.986 1.903 2.316 . 0 0 "[ . 1 . 2]" 1
690 1 24 THR MG 1 51 GLN H . . 5.120 3.598 2.643 4.258 . 0 0 "[ . 1 . 2]" 1
691 1 24 THR MG 1 49 SER H . . 5.040 4.456 4.148 4.904 . 0 0 "[ . 1 . 2]" 1
692 1 24 THR MG 1 50 ALA H . . 4.180 4.015 3.419 4.204 0.024 6 0 "[ . 1 . 2]" 1
693 1 20 TRP HZ2 1 24 THR MG . . 4.510 3.478 3.287 3.674 . 0 0 "[ . 1 . 2]" 1
694 1 24 THR H 1 24 THR MG . . 3.850 2.597 2.412 2.741 . 0 0 "[ . 1 . 2]" 1
695 1 20 TRP HD1 1 24 THR MG . . 4.930 2.743 2.366 3.073 . 0 0 "[ . 1 . 2]" 1
696 1 20 TRP HE3 1 24 THR MG . . 5.500 4.967 4.684 5.283 . 0 0 "[ . 1 . 2]" 1
697 1 23 CYS HB2 1 24 THR MG . . 5.500 3.878 3.568 4.161 . 0 0 "[ . 1 . 2]" 1
698 1 23 CYS HB3 1 24 THR MG . . 4.670 3.189 3.014 3.387 . 0 0 "[ . 1 . 2]" 1
699 1 24 THR MG 1 50 ALA MB . . 4.220 4.079 3.298 4.245 0.025 2 0 "[ . 1 . 2]" 1
700 1 24 THR MG 1 25 THR MG . . 5.500 4.702 4.496 4.867 . 0 0 "[ . 1 . 2]" 1
701 1 34 CYS HB3 1 38 PHE QD . . 4.660 2.636 1.983 3.429 . 0 0 "[ . 1 . 2]" 1
702 1 19 ALA MB 1 38 PHE HZ . . 4.630 4.253 3.919 4.482 . 0 0 "[ . 1 . 2]" 1
703 1 5 TRP HZ3 1 41 VAL QG . . 5.300 4.522 4.019 4.983 . 0 0 "[ . 1 . 2]" 1
704 1 32 THR MG 1 33 CYS HA . . 4.890 3.582 3.298 3.846 . 0 0 "[ . 1 . 2]" 1
705 1 6 PHE QE 1 15 ASP HA . . 4.440 3.515 2.791 4.006 . 0 0 "[ . 1 . 2]" 1
706 1 7 THR HA 1 10 THR MG . . 4.500 4.074 3.950 4.186 . 0 0 "[ . 1 . 2]" 1
707 1 25 THR HB 1 26 PRO QG . . 4.220 4.043 3.945 4.168 . 0 0 "[ . 1 . 2]" 1
708 1 13 TYR QE 1 19 ALA HA . . 4.060 3.755 3.155 4.112 0.052 19 0 "[ . 1 . 2]" 1
709 1 40 VAL HA 1 41 VAL QG . . 5.030 4.611 4.522 4.719 . 0 0 "[ . 1 . 2]" 1
710 1 30 CYS HB3 1 31 TYR HA . . 4.660 4.674 4.598 4.711 0.051 1 0 "[ . 1 . 2]" 1
711 1 38 PHE HB3 1 43 GLU HA . . 3.340 3.253 3.164 3.370 0.030 1 0 "[ . 1 . 2]" 1
712 1 34 CYS HB3 1 43 GLU HA . . 3.210 2.866 2.353 3.141 . 0 0 "[ . 1 . 2]" 1
713 1 21 THR HA 1 24 THR HB . . 4.420 4.254 3.999 4.425 0.005 17 0 "[ . 1 . 2]" 1
714 1 21 THR MG 1 22 THR HA . . 5.160 3.110 2.976 3.271 . 0 0 "[ . 1 . 2]" 1
715 1 39 ASP HB3 1 40 VAL QG . . 4.730 3.396 3.064 4.419 . 0 0 "[ . 1 . 2]" 1
716 1 38 PHE HB3 1 43 GLU HG3 . . 4.640 4.674 4.277 5.041 0.401 10 0 "[ . 1 . 2]" 1
717 1 11 CYS HB3 1 12 ALA MB . . 5.040 4.665 4.350 5.051 0.011 15 0 "[ . 1 . 2]" 1
718 1 9 ASP HA 1 9 ASP HB2 . . 3.040 2.924 2.795 3.054 0.014 11 0 "[ . 1 . 2]" 1
719 1 40 VAL QG 1 44 GLN QG . . 4.640 3.379 1.951 4.005 . 0 0 "[ . 1 . 2]" 1
720 1 24 THR MG 1 46 CYS QB . . 5.120 3.925 3.638 4.301 . 0 0 "[ . 1 . 2]" 1
721 1 47 GLN QB 1 48 MET HG2 . . 4.060 3.823 3.203 4.632 0.572 5 1 "[ + 1 . 2]" 1
722 1 50 ALA HA 1 51 GLN QB . . 5.370 4.209 4.058 4.369 . 0 0 "[ . 1 . 2]" 1
723 1 40 VAL HA 1 44 GLN QB . . 4.760 4.519 3.876 4.819 0.059 15 0 "[ . 1 . 2]" 1
724 1 10 THR MG 1 11 CYS HA . . 4.830 4.288 4.151 4.446 . 0 0 "[ . 1 . 2]" 1
725 1 4 ASP QB 1 41 VAL QG . . 4.230 3.792 3.708 3.895 . 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 12
_Distance_constraint_stats_list.Viol_count 132
_Distance_constraint_stats_list.Viol_total 106.346
_Distance_constraint_stats_list.Viol_max 0.130
_Distance_constraint_stats_list.Viol_rms 0.0299
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0222
_Distance_constraint_stats_list.Viol_average_violations_only 0.0403
_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 11 CYS 1.158 0.109 17 0 "[ . 1 . 2]"
1 23 CYS 2.046 0.130 19 0 "[ . 1 . 2]"
1 30 CYS 0.197 0.022 9 0 "[ . 1 . 2]"
1 33 CYS 2.046 0.130 19 0 "[ . 1 . 2]"
1 34 CYS 1.916 0.081 4 0 "[ . 1 . 2]"
1 37 CYS 1.158 0.109 17 0 "[ . 1 . 2]"
1 46 CYS 1.916 0.081 4 0 "[ . 1 . 2]"
1 52 CYS 0.197 0.022 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 11 CYS SG 1 37 CYS SG . . 2.100 1.967 1.926 1.998 . 0 0 "[ . 1 . 2]" 2
2 1 11 CYS SG 1 37 CYS CB . . 3.100 3.094 3.015 3.145 0.045 15 0 "[ . 1 . 2]" 2
3 1 11 CYS CB 1 37 CYS SG . . 3.100 3.149 3.105 3.209 0.109 17 0 "[ . 1 . 2]" 2
4 1 23 CYS SG 1 33 CYS SG . . 2.100 1.952 1.862 2.016 . 0 0 "[ . 1 . 2]" 2
5 1 23 CYS SG 1 33 CYS CB . . 3.100 3.150 3.106 3.230 0.130 19 0 "[ . 1 . 2]" 2
6 1 23 CYS CB 1 33 CYS SG . . 3.100 3.151 3.082 3.219 0.119 9 0 "[ . 1 . 2]" 2
7 1 34 CYS SG 1 46 CYS SG . . 2.100 1.923 1.897 1.961 . 0 0 "[ . 1 . 2]" 2
8 1 34 CYS SG 1 46 CYS CB . . 3.100 3.157 3.129 3.181 0.081 4 0 "[ . 1 . 2]" 2
9 1 34 CYS CB 1 46 CYS SG . . 3.100 3.139 3.104 3.166 0.066 10 0 "[ . 1 . 2]" 2
10 1 30 CYS SG 1 52 CYS SG . . 2.100 2.078 1.989 2.110 0.010 4 0 "[ . 1 . 2]" 2
11 1 30 CYS SG 1 52 CYS CB . . 3.100 3.097 3.041 3.122 0.022 9 0 "[ . 1 . 2]" 2
12 1 30 CYS CB 1 52 CYS SG . . 3.100 3.003 2.979 3.100 0.000 15 0 "[ . 1 . 2]" 2
stop_
save_
Contact the webmaster for help, if required. Friday, May 17, 2024 8:29:14 PM GMT (wattos1)