NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
368897 |
1b1v   |
4292 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1b1v
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 326
_Distance_constraint_stats_list.Viol_count 793
_Distance_constraint_stats_list.Viol_total 1068.838
_Distance_constraint_stats_list.Viol_max 0.282
_Distance_constraint_stats_list.Viol_rms 0.0190
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0036
_Distance_constraint_stats_list.Viol_average_violations_only 0.0449
_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 ASN 0.493 0.165 23 0 "[ . 1 . 2 . 3]"
1 3 PHE 0.670 0.165 23 0 "[ . 1 . 2 . 3]"
1 4 ASN 0.866 0.090 19 0 "[ . 1 . 2 . 3]"
1 5 GLY 1.972 0.090 19 0 "[ . 1 . 2 . 3]"
1 6 GLY 2.100 0.067 5 0 "[ . 1 . 2 . 3]"
1 7 CYS 8.016 0.282 15 0 "[ . 1 . 2 . 3]"
1 8 LEU 1.059 0.057 25 0 "[ . 1 . 2 . 3]"
1 9 ALA 6.507 0.211 25 0 "[ . 1 . 2 . 3]"
1 10 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 11 TYR 1.442 0.057 25 0 "[ . 1 . 2 . 3]"
1 12 MET 3.049 0.126 24 0 "[ . 1 . 2 . 3]"
1 13 ARG 2.270 0.126 24 0 "[ . 1 . 2 . 3]"
1 14 THR 2.438 0.062 21 0 "[ . 1 . 2 . 3]"
1 15 ALA 0.016 0.010 12 0 "[ . 1 . 2 . 3]"
1 16 ASP 3.448 0.111 17 0 "[ . 1 . 2 . 3]"
1 17 GLY 2.901 0.111 17 0 "[ . 1 . 2 . 3]"
1 18 ARG 4.114 0.143 17 0 "[ . 1 . 2 . 3]"
1 19 CYS 11.871 0.282 15 0 "[ . 1 . 2 . 3]"
1 20 LYS 0.279 0.033 25 0 "[ . 1 . 2 . 3]"
1 21 PRO 1.280 0.064 29 0 "[ . 1 . 2 . 3]"
1 22 THR 4.846 0.103 27 0 "[ . 1 . 2 . 3]"
1 23 PHE 3.314 0.103 27 0 "[ . 1 . 2 . 3]"
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 ASN HA 1 3 PHE H . . 3.010 2.546 2.258 3.175 0.165 23 0 "[ . 1 . 2 . 3]" 1
2 1 2 ASN QB 1 3 PHE H . . 3.850 2.844 2.098 3.633 . 0 0 "[ . 1 . 2 . 3]" 1
3 1 2 ASN HB2 1 3 PHE H . . 4.130 3.720 2.297 4.125 . 0 0 "[ . 1 . 2 . 3]" 1
4 1 2 ASN HB3 1 3 PHE H . . 4.130 3.153 2.122 4.126 . 0 0 "[ . 1 . 2 . 3]" 1
5 1 3 PHE H 1 3 PHE HB2 . . 3.370 2.633 1.953 3.448 0.078 5 0 "[ . 1 . 2 . 3]" 1
6 1 3 PHE H 1 3 PHE QB . . 3.130 2.338 1.937 2.859 . 0 0 "[ . 1 . 2 . 3]" 1
7 1 3 PHE H 1 3 PHE HB3 . . 3.370 2.971 2.075 3.370 0.000 23 0 "[ . 1 . 2 . 3]" 1
8 1 3 PHE QD 1 4 ASN H . . 8.120 3.654 1.964 5.016 . 0 0 "[ . 1 . 2 . 3]" 1
9 1 3 PHE QD 1 4 ASN HB2 . . 8.120 5.506 3.051 6.803 . 0 0 "[ . 1 . 2 . 3]" 1
10 1 3 PHE QD 1 4 ASN HB3 . . 8.120 5.261 2.215 6.813 . 0 0 "[ . 1 . 2 . 3]" 1
11 1 3 PHE QD 1 5 GLY H . . 8.120 3.980 1.949 6.100 . 0 0 "[ . 1 . 2 . 3]" 1
12 1 4 ASN H 1 4 ASN HA . . 2.870 2.807 2.166 2.916 0.046 21 0 "[ . 1 . 2 . 3]" 1
13 1 4 ASN H 1 4 ASN HB2 . . 3.590 3.352 2.714 3.597 0.007 15 0 "[ . 1 . 2 . 3]" 1
14 1 4 ASN H 1 4 ASN QB . . 3.410 2.817 2.265 3.135 . 0 0 "[ . 1 . 2 . 3]" 1
15 1 4 ASN H 1 4 ASN HB3 . . 3.590 3.076 2.404 3.611 0.021 20 0 "[ . 1 . 2 . 3]" 1
16 1 4 ASN H 1 5 GLY H . . 3.340 2.686 1.893 3.341 0.001 18 0 "[ . 1 . 2 . 3]" 1
17 1 4 ASN H 1 5 GLY QA . . 5.150 4.185 3.420 4.639 . 0 0 "[ . 1 . 2 . 3]" 1
18 1 4 ASN H 1 6 GLY H . . 4.420 3.327 2.600 4.433 0.013 24 0 "[ . 1 . 2 . 3]" 1
19 1 4 ASN HA 1 5 GLY H . . 3.260 2.824 2.647 3.350 0.090 19 0 "[ . 1 . 2 . 3]" 1
20 1 4 ASN HA 1 6 GLY H . . 4.490 4.289 3.414 4.517 0.027 15 0 "[ . 1 . 2 . 3]" 1
21 1 4 ASN QB 1 6 GLY H . . 5.470 4.118 2.947 4.929 . 0 0 "[ . 1 . 2 . 3]" 1
22 1 4 ASN QD 1 5 GLY QA . . 6.950 4.413 3.450 5.576 . 0 0 "[ . 1 . 2 . 3]" 1
23 1 4 ASN QD 1 7 CYS HA . . 6.610 5.397 4.043 5.907 . 0 0 "[ . 1 . 2 . 3]" 1
24 1 4 ASN QD 1 10 GLY H . . 6.870 4.351 3.146 5.374 . 0 0 "[ . 1 . 2 . 3]" 1
25 1 4 ASN QD 1 11 TYR H . . 6.690 5.467 4.738 5.968 . 0 0 "[ . 1 . 2 . 3]" 1
26 1 5 GLY H 1 6 GLY H . . 2.940 2.904 2.553 2.961 0.021 19 0 "[ . 1 . 2 . 3]" 1
27 1 5 GLY H 1 6 GLY QA . . 4.720 4.131 3.998 4.303 . 0 0 "[ . 1 . 2 . 3]" 1
28 1 5 GLY QA 1 6 GLY H . . 3.040 2.807 2.781 2.924 . 0 0 "[ . 1 . 2 . 3]" 1
29 1 5 GLY QA 1 13 ARG HE . . 6.370 4.193 1.934 5.750 . 0 0 "[ . 1 . 2 . 3]" 1
30 1 5 GLY HA2 1 6 GLY H . . 3.550 3.468 2.898 3.617 0.067 5 0 "[ . 1 . 2 . 3]" 1
31 1 5 GLY HA3 1 6 GLY H . . 3.550 3.066 2.891 3.616 0.066 25 0 "[ . 1 . 2 . 3]" 1
32 1 6 GLY H 1 7 CYS H . . 2.980 2.200 1.900 2.714 . 0 0 "[ . 1 . 2 . 3]" 1
33 1 6 GLY H 1 7 CYS HA . . 4.740 4.473 4.271 4.710 . 0 0 "[ . 1 . 2 . 3]" 1
34 1 7 CYS CB 1 19 CYS CB . . 3.720 3.856 3.715 4.002 0.282 15 0 "[ . 1 . 2 . 3]" 1
35 1 7 CYS H 1 7 CYS HB2 . . 3.620 2.433 2.300 2.571 . 0 0 "[ . 1 . 2 . 3]" 1
36 1 7 CYS H 1 7 CYS QB . . 3.390 2.396 2.271 2.523 . 0 0 "[ . 1 . 2 . 3]" 1
37 1 7 CYS H 1 7 CYS HB3 . . 3.620 3.605 3.522 3.662 0.042 15 0 "[ . 1 . 2 . 3]" 1
38 1 7 CYS HA 1 8 LEU H . . 2.800 2.684 2.599 2.761 . 0 0 "[ . 1 . 2 . 3]" 1
39 1 7 CYS HA 1 11 TYR HB2 . . 4.060 4.070 4.058 4.090 0.030 19 0 "[ . 1 . 2 . 3]" 1
40 1 7 CYS HA 1 19 CYS QB . . 6.080 3.005 2.827 3.311 . 0 0 "[ . 1 . 2 . 3]" 1
41 1 7 CYS QB 1 8 LEU H . . 3.300 2.076 1.931 2.233 . 0 0 "[ . 1 . 2 . 3]" 1
42 1 7 CYS QB 1 11 TYR H . . 4.570 3.369 3.173 3.472 . 0 0 "[ . 1 . 2 . 3]" 1
43 1 7 CYS QB 1 11 TYR HB2 . . 4.010 1.993 1.964 2.061 . 0 0 "[ . 1 . 2 . 3]" 1
44 1 7 CYS QB 1 11 TYR HB3 . . 4.350 3.394 3.307 3.497 . 0 0 "[ . 1 . 2 . 3]" 1
45 1 7 CYS QB 1 11 TYR QD . . 8.000 2.998 2.686 3.323 . 0 0 "[ . 1 . 2 . 3]" 1
46 1 7 CYS QB 1 12 MET H . . 6.880 5.209 4.994 5.336 . 0 0 "[ . 1 . 2 . 3]" 1
47 1 7 CYS QB 1 13 ARG H . . 6.880 6.054 5.441 6.183 . 0 0 "[ . 1 . 2 . 3]" 1
48 1 7 CYS QB 1 19 CYS QB . . 5.270 2.972 2.720 3.178 . 0 0 "[ . 1 . 2 . 3]" 1
49 1 7 CYS QB 1 20 LYS H . . 6.880 5.929 5.693 6.066 . 0 0 "[ . 1 . 2 . 3]" 1
50 1 7 CYS HB2 1 8 LEU H . . 3.620 3.413 3.141 3.614 . 0 0 "[ . 1 . 2 . 3]" 1
51 1 7 CYS HB2 1 11 TYR H . . 4.920 4.549 4.009 4.731 . 0 0 "[ . 1 . 2 . 3]" 1
52 1 7 CYS HB2 1 11 TYR HB2 . . 4.600 3.466 3.358 3.534 . 0 0 "[ . 1 . 2 . 3]" 1
53 1 7 CYS HB2 1 11 TYR HB3 . . 4.810 4.811 4.650 4.843 0.033 11 0 "[ . 1 . 2 . 3]" 1
54 1 7 CYS HB2 1 11 TYR QD . . 8.140 4.560 4.375 4.870 . 0 0 "[ . 1 . 2 . 3]" 1
55 1 7 CYS HB2 1 19 CYS HB2 . . 6.640 5.516 5.303 5.716 . 0 0 "[ . 1 . 2 . 3]" 1
56 1 7 CYS HB2 1 19 CYS HB3 . . 6.640 4.306 4.116 4.460 . 0 0 "[ . 1 . 2 . 3]" 1
57 1 7 CYS HB3 1 8 LEU H . . 3.620 2.095 1.942 2.254 . 0 0 "[ . 1 . 2 . 3]" 1
58 1 7 CYS HB3 1 11 TYR H . . 4.920 3.473 3.263 3.582 . 0 0 "[ . 1 . 2 . 3]" 1
59 1 7 CYS HB3 1 11 TYR HB2 . . 4.600 2.005 1.976 2.076 . 0 0 "[ . 1 . 2 . 3]" 1
60 1 7 CYS HB3 1 11 TYR HB3 . . 4.810 3.469 3.368 3.590 . 0 0 "[ . 1 . 2 . 3]" 1
61 1 7 CYS HB3 1 11 TYR QD . . 8.140 3.041 2.711 3.398 . 0 0 "[ . 1 . 2 . 3]" 1
62 1 7 CYS HB3 1 19 CYS HB2 . . 6.640 4.434 4.110 4.719 . 0 0 "[ . 1 . 2 . 3]" 1
63 1 7 CYS HB3 1 19 CYS HB3 . . 6.640 3.101 2.815 3.337 . 0 0 "[ . 1 . 2 . 3]" 1
64 1 7 CYS SG 1 19 CYS SG . . 2.000 2.101 2.080 2.113 0.113 12 0 "[ . 1 . 2 . 3]" 1
65 1 8 LEU H 1 8 LEU HB2 . . 3.050 2.774 2.683 2.924 . 0 0 "[ . 1 . 2 . 3]" 1
66 1 8 LEU H 1 8 LEU HB3 . . 3.050 2.292 2.273 2.321 . 0 0 "[ . 1 . 2 . 3]" 1
67 1 8 LEU H 1 8 LEU MD1 . . 5.730 4.181 4.134 4.226 . 0 0 "[ . 1 . 2 . 3]" 1
68 1 8 LEU H 1 8 LEU MD2 . . 5.730 4.218 4.156 4.293 . 0 0 "[ . 1 . 2 . 3]" 1
69 1 8 LEU H 1 8 LEU HG . . 4.270 4.277 4.243 4.288 0.018 15 0 "[ . 1 . 2 . 3]" 1
70 1 8 LEU H 1 9 ALA H . . 4.090 2.490 2.306 2.638 . 0 0 "[ . 1 . 2 . 3]" 1
71 1 8 LEU H 1 11 TYR HB2 . . 3.800 3.048 2.974 3.115 . 0 0 "[ . 1 . 2 . 3]" 1
72 1 8 LEU H 1 11 TYR HB3 . . 4.420 4.423 4.386 4.446 0.026 25 0 "[ . 1 . 2 . 3]" 1
73 1 8 LEU H 1 11 TYR QD . . 8.140 2.351 1.943 2.912 . 0 0 "[ . 1 . 2 . 3]" 1
74 1 8 LEU H 1 19 CYS QB . . 6.010 3.715 3.605 3.850 . 0 0 "[ . 1 . 2 . 3]" 1
75 1 8 LEU HA 1 8 LEU HG . . 3.800 3.278 3.236 3.446 . 0 0 "[ . 1 . 2 . 3]" 1
76 1 8 LEU QB 1 8 LEU HG . . 2.670 2.364 2.288 2.384 . 0 0 "[ . 1 . 2 . 3]" 1
77 1 8 LEU QB 1 9 ALA H . . 3.510 2.461 2.428 2.515 . 0 0 "[ . 1 . 2 . 3]" 1
78 1 8 LEU QB 1 11 TYR QD . . 7.440 2.188 1.997 2.578 . 0 0 "[ . 1 . 2 . 3]" 1
79 1 8 LEU QB 1 11 TYR QE . . 7.650 2.142 1.969 2.632 . 0 0 "[ . 1 . 2 . 3]" 1
80 1 8 LEU HB2 1 9 ALA H . . 3.880 3.899 3.878 3.937 0.057 25 0 "[ . 1 . 2 . 3]" 1
81 1 8 LEU HB2 1 11 TYR QD . . 8.140 3.728 3.397 4.226 . 0 0 "[ . 1 . 2 . 3]" 1
82 1 8 LEU HB2 1 11 TYR QE . . 7.810 3.425 3.013 4.089 . 0 0 "[ . 1 . 2 . 3]" 1
83 1 8 LEU HB3 1 9 ALA H . . 3.880 2.488 2.454 2.544 . 0 0 "[ . 1 . 2 . 3]" 1
84 1 8 LEU HB3 1 11 TYR QD . . 8.140 2.204 2.009 2.600 . 0 0 "[ . 1 . 2 . 3]" 1
85 1 8 LEU HB3 1 11 TYR QE . . 7.810 2.164 1.992 2.665 . 0 0 "[ . 1 . 2 . 3]" 1
86 1 8 LEU QD 1 9 ALA H . . 5.470 3.701 3.675 3.727 . 0 0 "[ . 1 . 2 . 3]" 1
87 1 8 LEU MD1 1 9 ALA H . . 6.130 4.268 4.013 4.338 . 0 0 "[ . 1 . 2 . 3]" 1
88 1 8 LEU MD1 1 11 TYR QD . . 9.170 4.879 4.677 5.125 . 0 0 "[ . 1 . 2 . 3]" 1
89 1 8 LEU MD1 1 11 TYR QE . . 9.160 4.335 4.156 4.717 . 0 0 "[ . 1 . 2 . 3]" 1
90 1 8 LEU MD2 1 9 ALA H . . 6.130 4.065 3.996 4.293 . 0 0 "[ . 1 . 2 . 3]" 1
91 1 8 LEU MD2 1 11 TYR QD . . 9.170 3.759 3.651 3.963 . 0 0 "[ . 1 . 2 . 3]" 1
92 1 8 LEU MD2 1 11 TYR QE . . 9.160 2.019 1.927 2.323 . 0 0 "[ . 1 . 2 . 3]" 1
93 1 8 LEU HG 1 9 ALA H . . 3.340 3.333 3.251 3.350 0.010 25 0 "[ . 1 . 2 . 3]" 1
94 1 8 LEU HG 1 11 TYR QD . . 7.490 4.102 3.890 4.219 . 0 0 "[ . 1 . 2 . 3]" 1
95 1 8 LEU HG 1 11 TYR QE . . 7.740 3.422 2.956 3.679 . 0 0 "[ . 1 . 2 . 3]" 1
96 1 9 ALA H 1 9 ALA HA . . 2.470 2.666 2.661 2.681 0.211 25 0 "[ . 1 . 2 . 3]" 1
97 1 9 ALA H 1 9 ALA MB . . 3.570 2.996 2.981 3.001 . 0 0 "[ . 1 . 2 . 3]" 1
98 1 9 ALA H 1 10 GLY H . . 4.160 3.256 3.016 3.666 . 0 0 "[ . 1 . 2 . 3]" 1
99 1 9 ALA H 1 11 TYR QD . . 8.140 2.001 1.941 2.298 . 0 0 "[ . 1 . 2 . 3]" 1
100 1 9 ALA HA 1 10 GLY H . . 3.160 2.239 2.186 2.302 . 0 0 "[ . 1 . 2 . 3]" 1
101 1 9 ALA HA 1 11 TYR H . . 4.130 4.009 3.416 4.149 0.019 18 0 "[ . 1 . 2 . 3]" 1
102 1 9 ALA MB 1 10 GLY QA . . 7.510 3.877 3.778 3.925 . 0 0 "[ . 1 . 2 . 3]" 1
103 1 9 ALA MB 1 11 TYR H . . 6.880 4.589 4.523 4.674 . 0 0 "[ . 1 . 2 . 3]" 1
104 1 9 ALA MB 1 11 TYR QD . . 9.170 4.431 4.249 4.734 . 0 0 "[ . 1 . 2 . 3]" 1
105 1 9 ALA MB 1 11 TYR QE . . 9.160 4.790 4.247 5.114 . 0 0 "[ . 1 . 2 . 3]" 1
106 1 10 GLY H 1 11 TYR H . . 3.190 2.740 2.282 2.876 . 0 0 "[ . 1 . 2 . 3]" 1
107 1 10 GLY H 1 11 TYR QD . . 8.140 4.322 3.868 4.709 . 0 0 "[ . 1 . 2 . 3]" 1
108 1 10 GLY QA 1 11 TYR HD2 . . 6.700 5.164 4.238 6.392 . 0 0 "[ . 1 . 2 . 3]" 1
109 1 10 GLY QA 1 22 THR MG . . 7.900 4.354 3.958 4.888 . 0 0 "[ . 1 . 2 . 3]" 1
110 1 10 GLY QA 1 23 PHE QD . . 9.000 5.150 3.870 6.215 . 0 0 "[ . 1 . 2 . 3]" 1
111 1 11 TYR H 1 11 TYR HB2 . . 3.340 2.287 2.243 2.545 . 0 0 "[ . 1 . 2 . 3]" 1
112 1 11 TYR H 1 11 TYR HB3 . . 3.770 3.445 3.431 3.679 . 0 0 "[ . 1 . 2 . 3]" 1
113 1 11 TYR H 1 19 CYS QB . . 6.880 4.854 4.739 5.091 . 0 0 "[ . 1 . 2 . 3]" 1
114 1 11 TYR H 1 21 PRO HA . . 4.920 4.922 4.848 4.977 0.057 25 0 "[ . 1 . 2 . 3]" 1
115 1 11 TYR H 1 22 THR MG . . 7.030 5.804 5.522 5.880 . 0 0 "[ . 1 . 2 . 3]" 1
116 1 11 TYR HA 1 12 MET H . . 2.900 2.374 2.317 2.401 . 0 0 "[ . 1 . 2 . 3]" 1
117 1 11 TYR HA 1 19 CYS QB . . 6.440 4.745 4.584 4.854 . 0 0 "[ . 1 . 2 . 3]" 1
118 1 11 TYR HA 1 21 PRO HA . . 2.940 2.683 2.363 2.833 . 0 0 "[ . 1 . 2 . 3]" 1
119 1 11 TYR HA 1 21 PRO HB2 . . 6.000 5.269 5.053 5.399 . 0 0 "[ . 1 . 2 . 3]" 1
120 1 11 TYR HA 1 22 THR H . . 3.230 2.882 2.771 2.999 . 0 0 "[ . 1 . 2 . 3]" 1
121 1 11 TYR HA 1 22 THR MG . . 6.420 4.493 4.278 4.819 . 0 0 "[ . 1 . 2 . 3]" 1
122 1 11 TYR HB2 1 12 MET H . . 3.950 3.938 3.878 3.988 0.038 19 0 "[ . 1 . 2 . 3]" 1
123 1 11 TYR HB2 1 19 CYS HB2 . . 4.380 4.382 4.296 4.400 0.020 24 0 "[ . 1 . 2 . 3]" 1
124 1 11 TYR HB2 1 19 CYS QB . . 4.180 2.711 2.620 2.784 . 0 0 "[ . 1 . 2 . 3]" 1
125 1 11 TYR HB2 1 19 CYS HB3 . . 4.380 2.737 2.643 2.815 . 0 0 "[ . 1 . 2 . 3]" 1
126 1 11 TYR HB2 1 20 LYS H . . 6.000 5.141 4.911 5.298 . 0 0 "[ . 1 . 2 . 3]" 1
127 1 11 TYR HB3 1 19 CYS QB . . 4.540 2.291 2.100 2.438 . 0 0 "[ . 1 . 2 . 3]" 1
128 1 11 TYR HB3 1 20 LYS H . . 5.780 3.560 3.342 3.728 . 0 0 "[ . 1 . 2 . 3]" 1
129 1 11 TYR HB3 1 21 PRO HA . . 6.000 4.065 3.856 4.360 . 0 0 "[ . 1 . 2 . 3]" 1
130 1 11 TYR HB3 1 22 THR H . . 6.000 5.261 5.040 5.456 . 0 0 "[ . 1 . 2 . 3]" 1
131 1 11 TYR HB3 1 23 PHE QE . . 8.120 6.748 5.927 7.334 . 0 0 "[ . 1 . 2 . 3]" 1
132 1 11 TYR QD 1 12 MET H . . 8.140 3.709 3.573 4.064 . 0 0 "[ . 1 . 2 . 3]" 1
133 1 11 TYR QD 1 19 CYS HA . . 8.140 5.056 4.578 5.525 . 0 0 "[ . 1 . 2 . 3]" 1
134 1 11 TYR QD 1 19 CYS HB2 . . 6.840 4.712 4.382 4.985 . 0 0 "[ . 1 . 2 . 3]" 1
135 1 11 TYR QD 1 19 CYS QB . . 6.570 3.618 3.374 3.848 . 0 0 "[ . 1 . 2 . 3]" 1
136 1 11 TYR QD 1 19 CYS HB3 . . 6.840 3.760 3.497 4.003 . 0 0 "[ . 1 . 2 . 3]" 1
137 1 11 TYR QD 1 20 LYS H . . 8.140 4.439 4.092 5.146 . 0 0 "[ . 1 . 2 . 3]" 1
138 1 11 TYR QD 1 20 LYS HA . . 6.270 3.370 3.029 4.084 . 0 0 "[ . 1 . 2 . 3]" 1
139 1 11 TYR QD 1 21 PRO HA . . 7.170 2.231 1.975 2.791 . 0 0 "[ . 1 . 2 . 3]" 1
140 1 11 TYR QD 1 21 PRO HD2 . . 8.140 4.574 4.423 4.858 . 0 0 "[ . 1 . 2 . 3]" 1
141 1 11 TYR QD 1 21 PRO HD3 . . 7.200 3.677 3.396 3.944 . 0 0 "[ . 1 . 2 . 3]" 1
142 1 11 TYR QD 1 21 PRO HG2 . . 8.140 5.218 4.987 5.480 . 0 0 "[ . 1 . 2 . 3]" 1
143 1 11 TYR QD 1 21 PRO HG3 . . 8.140 4.534 4.305 4.752 . 0 0 "[ . 1 . 2 . 3]" 1
144 1 11 TYR QD 1 22 THR H . . 8.140 4.102 3.811 4.558 . 0 0 "[ . 1 . 2 . 3]" 1
145 1 11 TYR QE 1 19 CYS HB2 . . 8.130 5.928 5.553 6.320 . 0 0 "[ . 1 . 2 . 3]" 1
146 1 11 TYR QE 1 19 CYS QB . . 7.960 4.993 4.646 5.291 . 0 0 "[ . 1 . 2 . 3]" 1
147 1 11 TYR QE 1 19 CYS HB3 . . 8.130 5.375 4.981 5.700 . 0 0 "[ . 1 . 2 . 3]" 1
148 1 11 TYR QE 1 20 LYS HA . . 7.770 4.742 4.412 5.538 . 0 0 "[ . 1 . 2 . 3]" 1
149 1 11 TYR QE 1 21 PRO HA . . 7.630 3.469 3.208 3.808 . 0 0 "[ . 1 . 2 . 3]" 1
150 1 11 TYR QE 1 21 PRO HD2 . . 7.660 5.488 5.200 6.009 . 0 0 "[ . 1 . 2 . 3]" 1
151 1 11 TYR QE 1 21 PRO HD3 . . 6.370 4.172 3.844 4.786 . 0 0 "[ . 1 . 2 . 3]" 1
152 1 11 TYR QE 1 21 PRO HG2 . . 8.130 5.338 4.925 5.718 . 0 0 "[ . 1 . 2 . 3]" 1
153 1 11 TYR QE 1 21 PRO QG . . 7.430 3.918 3.503 4.276 . 0 0 "[ . 1 . 2 . 3]" 1
154 1 11 TYR QE 1 21 PRO HG3 . . 8.130 4.031 3.585 4.415 . 0 0 "[ . 1 . 2 . 3]" 1
155 1 11 TYR QE 1 23 PHE QE . . 10.250 3.453 2.651 4.527 . 0 0 "[ . 1 . 2 . 3]" 1
156 1 12 MET H 1 12 MET HB2 . . 3.980 3.607 3.549 3.660 . 0 0 "[ . 1 . 2 . 3]" 1
157 1 12 MET H 1 12 MET QB . . 3.760 2.961 2.878 3.045 . 0 0 "[ . 1 . 2 . 3]" 1
158 1 12 MET H 1 12 MET HB3 . . 3.980 3.150 3.011 3.293 . 0 0 "[ . 1 . 2 . 3]" 1
159 1 12 MET H 1 12 MET QG . . 4.320 1.890 1.843 1.972 . 0 0 "[ . 1 . 2 . 3]" 1
160 1 12 MET H 1 13 ARG H . . 4.560 4.533 4.513 4.553 . 0 0 "[ . 1 . 2 . 3]" 1
161 1 12 MET H 1 19 CYS HA . . 4.310 4.119 3.994 4.272 . 0 0 "[ . 1 . 2 . 3]" 1
162 1 12 MET H 1 19 CYS HB2 . . 6.000 6.021 5.996 6.039 0.039 29 0 "[ . 1 . 2 . 3]" 1
163 1 12 MET H 1 19 CYS QB . . 5.690 4.448 4.402 4.511 . 0 0 "[ . 1 . 2 . 3]" 1
164 1 12 MET H 1 19 CYS HB3 . . 6.000 4.581 4.529 4.657 . 0 0 "[ . 1 . 2 . 3]" 1
165 1 12 MET H 1 20 LYS H . . 3.340 3.044 2.860 3.237 . 0 0 "[ . 1 . 2 . 3]" 1
166 1 12 MET H 1 21 PRO HA . . 3.910 3.752 3.694 3.869 . 0 0 "[ . 1 . 2 . 3]" 1
167 1 12 MET H 1 22 THR H . . 4.200 4.218 4.178 4.236 0.036 29 0 "[ . 1 . 2 . 3]" 1
168 1 12 MET H 1 22 THR MG . . 5.700 4.425 4.157 4.708 . 0 0 "[ . 1 . 2 . 3]" 1
169 1 12 MET HA 1 13 ARG H . . 2.580 2.464 2.406 2.527 . 0 0 "[ . 1 . 2 . 3]" 1
170 1 12 MET HA 1 13 ARG QG . . 6.880 4.483 3.500 5.885 . 0 0 "[ . 1 . 2 . 3]" 1
171 1 12 MET HA 1 20 LYS H . . 4.700 4.654 4.498 4.733 0.033 25 0 "[ . 1 . 2 . 3]" 1
172 1 12 MET HA 1 22 THR MG . . 7.030 4.444 3.948 4.854 . 0 0 "[ . 1 . 2 . 3]" 1
173 1 12 MET QB 1 13 ARG H . . 3.410 2.518 2.378 2.665 . 0 0 "[ . 1 . 2 . 3]" 1
174 1 12 MET QB 1 22 THR HB . . 6.880 4.375 2.937 5.490 . 0 0 "[ . 1 . 2 . 3]" 1
175 1 12 MET QB 1 22 THR MG . . 5.410 2.727 2.242 3.157 . 0 0 "[ . 1 . 2 . 3]" 1
176 1 12 MET HB2 1 13 ARG H . . 3.660 2.563 2.406 2.734 . 0 0 "[ . 1 . 2 . 3]" 1
177 1 12 MET HB2 1 22 THR MG . . 5.590 4.140 3.724 4.571 . 0 0 "[ . 1 . 2 . 3]" 1
178 1 12 MET HB3 1 13 ARG H . . 3.660 3.711 3.667 3.786 0.126 24 0 "[ . 1 . 2 . 3]" 1
179 1 12 MET HB3 1 22 THR MG . . 5.590 2.767 2.261 3.219 . 0 0 "[ . 1 . 2 . 3]" 1
180 1 12 MET ME 1 13 ARG H . . 7.030 5.562 5.220 5.840 . 0 0 "[ . 1 . 2 . 3]" 1
181 1 12 MET ME 1 14 THR HB . . 6.420 4.964 4.351 5.250 . 0 0 "[ . 1 . 2 . 3]" 1
182 1 12 MET ME 1 14 THR MG . . 7.880 2.800 2.330 3.388 . 0 0 "[ . 1 . 2 . 3]" 1
183 1 12 MET ME 1 22 THR H . . 7.030 4.840 4.213 5.452 . 0 0 "[ . 1 . 2 . 3]" 1
184 1 12 MET ME 1 22 THR HA . . 6.560 3.233 2.077 4.197 . 0 0 "[ . 1 . 2 . 3]" 1
185 1 12 MET ME 1 22 THR MG . . 7.950 4.035 2.981 4.858 . 0 0 "[ . 1 . 2 . 3]" 1
186 1 12 MET QG 1 13 ARG H . . 5.540 4.025 3.663 4.216 . 0 0 "[ . 1 . 2 . 3]" 1
187 1 12 MET QG 1 14 THR MG . . 7.220 3.267 2.777 3.548 . 0 0 "[ . 1 . 2 . 3]" 1
188 1 12 MET QG 1 19 CYS HA . . 6.700 4.484 4.294 4.656 . 0 0 "[ . 1 . 2 . 3]" 1
189 1 12 MET QG 1 20 LYS H . . 6.590 2.849 2.584 3.201 . 0 0 "[ . 1 . 2 . 3]" 1
190 1 12 MET QG 1 22 THR HA . . 5.720 2.880 2.522 3.579 . 0 0 "[ . 1 . 2 . 3]" 1
191 1 12 MET QG 1 22 THR MG . . 6.420 3.173 2.418 3.861 . 0 0 "[ . 1 . 2 . 3]" 1
192 1 12 MET HG2 1 13 ARG H . . 5.860 5.058 4.780 5.184 . 0 0 "[ . 1 . 2 . 3]" 1
193 1 12 MET HG2 1 22 THR HA . . 6.000 2.917 2.556 3.644 . 0 0 "[ . 1 . 2 . 3]" 1
194 1 12 MET HG2 1 22 THR MG . . 7.030 3.241 2.438 3.981 . 0 0 "[ . 1 . 2 . 3]" 1
195 1 12 MET HG3 1 13 ARG H . . 5.860 4.228 3.804 4.464 . 0 0 "[ . 1 . 2 . 3]" 1
196 1 12 MET HG3 1 22 THR HA . . 6.000 4.475 3.875 5.235 . 0 0 "[ . 1 . 2 . 3]" 1
197 1 12 MET HG3 1 22 THR MG . . 7.030 4.565 4.010 5.196 . 0 0 "[ . 1 . 2 . 3]" 1
198 1 13 ARG H 1 13 ARG QB . . 3.820 2.374 2.150 2.763 . 0 0 "[ . 1 . 2 . 3]" 1
199 1 13 ARG H 1 13 ARG QD . . 6.010 4.281 3.669 4.826 . 0 0 "[ . 1 . 2 . 3]" 1
200 1 13 ARG H 1 14 THR H . . 4.240 4.261 4.233 4.292 0.052 7 0 "[ . 1 . 2 . 3]" 1
201 1 13 ARG HA 1 13 ARG QD . . 4.610 3.259 2.490 3.998 . 0 0 "[ . 1 . 2 . 3]" 1
202 1 13 ARG HA 1 14 THR H . . 2.650 2.241 2.234 2.249 . 0 0 "[ . 1 . 2 . 3]" 1
203 1 13 ARG HA 1 14 THR MG . . 6.600 3.708 3.443 4.065 . 0 0 "[ . 1 . 2 . 3]" 1
204 1 13 ARG HA 1 19 CYS HA . . 3.980 2.689 2.408 3.048 . 0 0 "[ . 1 . 2 . 3]" 1
205 1 13 ARG HA 1 19 CYS QB . . 6.730 4.685 4.443 5.003 . 0 0 "[ . 1 . 2 . 3]" 1
206 1 13 ARG HA 1 20 LYS H . . 3.770 3.378 3.143 3.682 . 0 0 "[ . 1 . 2 . 3]" 1
207 1 13 ARG QB 1 13 ARG HE . . 4.970 3.677 2.678 4.244 . 0 0 "[ . 1 . 2 . 3]" 1
208 1 13 ARG QB 1 14 THR H . . 4.460 3.741 3.573 4.001 . 0 0 "[ . 1 . 2 . 3]" 1
209 1 13 ARG QB 1 17 GLY HA2 . . 5.220 3.202 2.189 3.684 . 0 0 "[ . 1 . 2 . 3]" 1
210 1 13 ARG QB 1 17 GLY HA3 . . 5.720 4.778 3.755 5.164 . 0 0 "[ . 1 . 2 . 3]" 1
211 1 13 ARG QB 1 19 CYS HA . . 6.880 4.387 3.769 5.087 . 0 0 "[ . 1 . 2 . 3]" 1
212 1 13 ARG QD 1 14 THR H . . 5.290 4.512 4.057 4.784 . 0 0 "[ . 1 . 2 . 3]" 1
213 1 13 ARG QD 1 17 GLY H . . 5.770 4.369 3.587 5.010 . 0 0 "[ . 1 . 2 . 3]" 1
214 1 13 ARG QD 1 17 GLY HA2 . . 5.000 2.854 1.946 3.595 . 0 0 "[ . 1 . 2 . 3]" 1
215 1 13 ARG QD 1 17 GLY HA3 . . 6.160 4.036 2.973 4.845 . 0 0 "[ . 1 . 2 . 3]" 1
216 1 13 ARG QD 1 19 CYS HA . . 6.880 4.430 2.601 6.180 . 0 0 "[ . 1 . 2 . 3]" 1
217 1 13 ARG HD2 1 17 GLY H . . 6.000 4.962 3.802 5.649 . 0 0 "[ . 1 . 2 . 3]" 1
218 1 13 ARG HD3 1 17 GLY H . . 6.000 5.238 3.645 6.035 0.035 11 0 "[ . 1 . 2 . 3]" 1
219 1 13 ARG QG 1 14 THR H . . 6.410 3.974 3.003 4.621 . 0 0 "[ . 1 . 2 . 3]" 1
220 1 13 ARG QG 1 17 GLY HA2 . . 6.880 3.575 1.770 4.832 . 0 0 "[ . 1 . 2 . 3]" 1
221 1 13 ARG QG 1 17 GLY HA3 . . 6.880 4.940 3.102 6.186 . 0 0 "[ . 1 . 2 . 3]" 1
222 1 14 THR H 1 14 THR HB . . 3.440 3.480 3.456 3.496 0.056 8 0 "[ . 1 . 2 . 3]" 1
223 1 14 THR H 1 14 THR MG . . 4.360 2.069 1.870 2.467 . 0 0 "[ . 1 . 2 . 3]" 1
224 1 14 THR H 1 17 GLY H . . 4.560 3.605 3.394 4.178 . 0 0 "[ . 1 . 2 . 3]" 1
225 1 14 THR H 1 17 GLY HA2 . . 4.740 4.297 3.673 4.751 0.011 29 0 "[ . 1 . 2 . 3]" 1
226 1 14 THR H 1 18 ARG H . . 3.700 3.668 3.439 3.712 0.012 26 0 "[ . 1 . 2 . 3]" 1
227 1 14 THR H 1 18 ARG QG . . 6.880 4.748 2.961 5.515 . 0 0 "[ . 1 . 2 . 3]" 1
228 1 14 THR H 1 19 CYS HA . . 3.840 3.837 3.738 3.902 0.062 21 0 "[ . 1 . 2 . 3]" 1
229 1 14 THR HA 1 15 ALA H . . 2.980 2.865 2.779 2.990 0.010 12 0 "[ . 1 . 2 . 3]" 1
230 1 14 THR HA 1 15 ALA MB . . 5.730 4.156 4.085 4.217 . 0 0 "[ . 1 . 2 . 3]" 1
231 1 14 THR HB 1 15 ALA H . . 3.010 1.977 1.922 2.114 . 0 0 "[ . 1 . 2 . 3]" 1
232 1 14 THR HB 1 15 ALA MB . . 5.520 3.730 3.606 3.872 . 0 0 "[ . 1 . 2 . 3]" 1
233 1 14 THR HB 1 16 ASP H . . 3.340 3.096 2.658 3.358 0.018 25 0 "[ . 1 . 2 . 3]" 1
234 1 14 THR HB 1 18 ARG QB . . 6.590 4.634 3.438 5.881 . 0 0 "[ . 1 . 2 . 3]" 1
235 1 14 THR MG 1 15 ALA H . . 5.660 3.631 3.462 3.778 . 0 0 "[ . 1 . 2 . 3]" 1
236 1 14 THR MG 1 16 ASP H . . 6.560 4.061 3.925 4.229 . 0 0 "[ . 1 . 2 . 3]" 1
237 1 14 THR MG 1 17 GLY H . . 7.030 4.451 4.201 5.116 . 0 0 "[ . 1 . 2 . 3]" 1
238 1 14 THR MG 1 18 ARG H . . 6.340 3.947 3.536 4.373 . 0 0 "[ . 1 . 2 . 3]" 1
239 1 14 THR MG 1 19 CYS H . . 7.030 5.151 4.356 5.735 . 0 0 "[ . 1 . 2 . 3]" 1
240 1 14 THR MG 1 19 CYS HA . . 6.880 4.258 4.002 4.650 . 0 0 "[ . 1 . 2 . 3]" 1
241 1 14 THR MG 1 20 LYS H . . 5.840 2.945 2.631 3.379 . 0 0 "[ . 1 . 2 . 3]" 1
242 1 14 THR MG 1 20 LYS HB2 . . 5.230 1.920 1.820 2.128 . 0 0 "[ . 1 . 2 . 3]" 1
243 1 14 THR MG 1 20 LYS QB . . 5.050 1.902 1.803 2.104 . 0 0 "[ . 1 . 2 . 3]" 1
244 1 14 THR MG 1 20 LYS HB3 . . 5.230 3.073 2.897 3.362 . 0 0 "[ . 1 . 2 . 3]" 1
245 1 14 THR MG 1 20 LYS QD . . 5.740 2.230 1.650 3.732 . 0 0 "[ . 1 . 2 . 3]" 1
246 1 14 THR MG 1 20 LYS HE2 . . 7.030 3.723 2.007 4.855 . 0 0 "[ . 1 . 2 . 3]" 1
247 1 14 THR MG 1 20 LYS QE . . 6.920 3.124 1.850 4.069 . 0 0 "[ . 1 . 2 . 3]" 1
248 1 14 THR MG 1 20 LYS HE3 . . 7.030 3.556 1.983 4.529 . 0 0 "[ . 1 . 2 . 3]" 1
249 1 15 ALA H 1 16 ASP H . . 3.300 2.514 2.331 2.743 . 0 0 "[ . 1 . 2 . 3]" 1
250 1 15 ALA HA 1 16 ASP H . . 3.590 3.237 3.071 3.325 . 0 0 "[ . 1 . 2 . 3]" 1
251 1 15 ALA HA 1 17 GLY H . . 3.980 3.867 3.537 3.987 0.007 9 0 "[ . 1 . 2 . 3]" 1
252 1 16 ASP H 1 16 ASP HB2 . . 3.590 2.526 2.300 3.037 . 0 0 "[ . 1 . 2 . 3]" 1
253 1 16 ASP H 1 16 ASP QB . . 3.350 2.354 2.263 2.519 . 0 0 "[ . 1 . 2 . 3]" 1
254 1 16 ASP H 1 16 ASP HB3 . . 3.590 3.065 2.513 3.480 . 0 0 "[ . 1 . 2 . 3]" 1
255 1 16 ASP H 1 17 GLY HA2 . . 4.270 4.167 4.062 4.201 . 0 0 "[ . 1 . 2 . 3]" 1
256 1 16 ASP H 1 17 GLY HA3 . . 4.490 4.582 4.526 4.601 0.111 17 0 "[ . 1 . 2 . 3]" 1
257 1 16 ASP H 1 18 ARG QB . . 5.650 4.496 3.797 4.904 . 0 0 "[ . 1 . 2 . 3]" 1
258 1 16 ASP HA 1 18 ARG H . . 4.450 4.421 4.304 4.520 0.070 25 0 "[ . 1 . 2 . 3]" 1
259 1 16 ASP HB2 1 17 GLY H . . 4.600 3.745 3.198 4.365 . 0 0 "[ . 1 . 2 . 3]" 1
260 1 16 ASP HB3 1 17 GLY H . . 4.600 3.518 3.122 3.897 . 0 0 "[ . 1 . 2 . 3]" 1
261 1 17 GLY H 1 18 ARG H . . 3.190 2.414 2.274 2.636 . 0 0 "[ . 1 . 2 . 3]" 1
262 1 17 GLY H 1 18 ARG QB . . 5.180 4.440 4.297 4.539 . 0 0 "[ . 1 . 2 . 3]" 1
263 1 17 GLY H 1 18 ARG QG . . 5.940 4.057 3.742 5.303 . 0 0 "[ . 1 . 2 . 3]" 1
264 1 18 ARG H 1 18 ARG QB . . 3.580 2.461 2.053 2.637 . 0 0 "[ . 1 . 2 . 3]" 1
265 1 18 ARG H 1 18 ARG HD2 . . 6.000 4.267 3.453 5.204 . 0 0 "[ . 1 . 2 . 3]" 1
266 1 18 ARG H 1 18 ARG HD3 . . 6.000 4.274 3.281 5.154 . 0 0 "[ . 1 . 2 . 3]" 1
267 1 18 ARG H 1 18 ARG HG2 . . 4.520 2.753 1.947 3.848 . 0 0 "[ . 1 . 2 . 3]" 1
268 1 18 ARG H 1 18 ARG QG . . 4.210 2.173 1.921 3.234 . 0 0 "[ . 1 . 2 . 3]" 1
269 1 18 ARG H 1 18 ARG HG3 . . 4.520 2.758 1.945 3.720 . 0 0 "[ . 1 . 2 . 3]" 1
270 1 18 ARG H 1 19 CYS H . . 4.340 4.448 4.412 4.483 0.143 17 0 "[ . 1 . 2 . 3]" 1
271 1 18 ARG HA 1 19 CYS H . . 2.720 2.268 2.225 2.826 0.106 13 0 "[ . 1 . 2 . 3]" 1
272 1 18 ARG HA 1 19 CYS QB . . 5.180 4.394 4.299 4.461 . 0 0 "[ . 1 . 2 . 3]" 1
273 1 18 ARG QB 1 19 CYS H . . 3.890 3.385 1.938 3.526 . 0 0 "[ . 1 . 2 . 3]" 1
274 1 18 ARG QD 1 20 LYS QE . . 6.670 4.120 3.019 5.255 . 0 0 "[ . 1 . 2 . 3]" 1
275 1 18 ARG QG 1 19 CYS H . . 5.630 4.291 3.165 4.793 . 0 0 "[ . 1 . 2 . 3]" 1
276 1 18 ARG HG2 1 19 CYS H . . 6.000 4.655 3.258 5.104 . 0 0 "[ . 1 . 2 . 3]" 1
277 1 18 ARG HG3 1 19 CYS H . . 6.000 5.134 4.203 5.815 . 0 0 "[ . 1 . 2 . 3]" 1
278 1 19 CYS H 1 19 CYS QB . . 3.500 2.375 2.223 2.625 . 0 0 "[ . 1 . 2 . 3]" 1
279 1 19 CYS H 1 20 LYS H . . 4.380 4.273 3.780 4.400 0.020 28 0 "[ . 1 . 2 . 3]" 1
280 1 19 CYS HA 1 20 LYS H . . 2.720 2.266 2.234 2.319 . 0 0 "[ . 1 . 2 . 3]" 1
281 1 19 CYS QB 1 20 LYS H . . 4.500 3.702 3.590 3.812 . 0 0 "[ . 1 . 2 . 3]" 1
282 1 20 LYS H 1 20 LYS HB2 . . 3.440 2.217 2.111 2.325 . 0 0 "[ . 1 . 2 . 3]" 1
283 1 20 LYS H 1 20 LYS HB3 . . 3.440 3.295 3.138 3.418 . 0 0 "[ . 1 . 2 . 3]" 1
284 1 20 LYS H 1 20 LYS HG2 . . 5.500 4.336 3.528 4.775 . 0 0 "[ . 1 . 2 . 3]" 1
285 1 20 LYS H 1 20 LYS QG . . 5.110 3.618 3.243 4.033 . 0 0 "[ . 1 . 2 . 3]" 1
286 1 20 LYS H 1 20 LYS HG3 . . 5.500 3.893 3.523 4.428 . 0 0 "[ . 1 . 2 . 3]" 1
287 1 20 LYS H 1 21 PRO HD2 . . 6.000 4.831 4.767 4.890 . 0 0 "[ . 1 . 2 . 3]" 1
288 1 20 LYS H 1 21 PRO HD3 . . 6.000 4.823 4.817 4.826 . 0 0 "[ . 1 . 2 . 3]" 1
289 1 20 LYS HA 1 21 PRO HD2 . . 3.260 2.970 2.884 3.052 . 0 0 "[ . 1 . 2 . 3]" 1
290 1 20 LYS HA 1 21 PRO HD3 . . 3.160 2.164 2.101 2.229 . 0 0 "[ . 1 . 2 . 3]" 1
291 1 20 LYS HA 1 21 PRO QG . . 5.790 4.086 4.032 4.140 . 0 0 "[ . 1 . 2 . 3]" 1
292 1 20 LYS QB 1 21 PRO HD2 . . 4.350 2.053 1.982 2.455 . 0 0 "[ . 1 . 2 . 3]" 1
293 1 20 LYS QB 1 21 PRO HD3 . . 6.160 3.063 3.004 3.355 . 0 0 "[ . 1 . 2 . 3]" 1
294 1 20 LYS HB2 1 21 PRO HD2 . . 4.520 3.619 3.525 3.776 . 0 0 "[ . 1 . 2 . 3]" 1
295 1 20 LYS HB3 1 21 PRO HD2 . . 4.520 2.065 1.991 2.488 . 0 0 "[ . 1 . 2 . 3]" 1
296 1 20 LYS QD 1 21 PRO HD2 . . 6.590 3.085 1.915 4.191 . 0 0 "[ . 1 . 2 . 3]" 1
297 1 20 LYS QD 1 21 PRO HD3 . . 6.880 3.674 2.220 4.521 . 0 0 "[ . 1 . 2 . 3]" 1
298 1 20 LYS QE 1 21 PRO QG . . 7.210 4.812 3.053 5.745 . 0 0 "[ . 1 . 2 . 3]" 1
299 1 20 LYS QG 1 21 PRO HD2 . . 5.200 2.380 1.921 3.337 . 0 0 "[ . 1 . 2 . 3]" 1
300 1 20 LYS QG 1 21 PRO HD3 . . 5.790 2.304 1.976 3.205 . 0 0 "[ . 1 . 2 . 3]" 1
301 1 20 LYS HG2 1 21 PRO HD2 . . 5.570 2.547 1.995 3.557 . 0 0 "[ . 1 . 2 . 3]" 1
302 1 20 LYS HG2 1 21 PRO HD3 . . 6.000 2.695 2.000 3.925 . 0 0 "[ . 1 . 2 . 3]" 1
303 1 20 LYS HG3 1 21 PRO HD2 . . 5.570 3.354 2.032 4.120 . 0 0 "[ . 1 . 2 . 3]" 1
304 1 20 LYS HG3 1 21 PRO HD3 . . 6.000 3.311 1.992 4.469 . 0 0 "[ . 1 . 2 . 3]" 1
305 1 21 PRO HA 1 22 THR H . . 2.690 2.231 2.217 2.244 . 0 0 "[ . 1 . 2 . 3]" 1
306 1 21 PRO HA 1 22 THR MG . . 6.240 5.253 5.142 5.342 . 0 0 "[ . 1 . 2 . 3]" 1
307 1 21 PRO HA 1 23 PHE H . . 4.240 3.592 3.539 3.624 . 0 0 "[ . 1 . 2 . 3]" 1
308 1 21 PRO HB2 1 22 THR H . . 3.770 3.301 3.252 3.350 . 0 0 "[ . 1 . 2 . 3]" 1
309 1 21 PRO HB2 1 23 PHE H . . 3.910 2.607 2.202 3.226 . 0 0 "[ . 1 . 2 . 3]" 1
310 1 21 PRO HB3 1 22 THR H . . 3.700 3.733 3.702 3.764 0.064 29 0 "[ . 1 . 2 . 3]" 1
311 1 21 PRO HB3 1 23 PHE H . . 5.210 3.820 3.714 4.054 . 0 0 "[ . 1 . 2 . 3]" 1
312 1 21 PRO HB3 1 23 PHE QE . . 8.120 2.491 2.197 2.777 . 0 0 "[ . 1 . 2 . 3]" 1
313 1 21 PRO HD3 1 23 PHE HZ . . 6.000 5.530 5.032 6.005 0.005 20 0 "[ . 1 . 2 . 3]" 1
314 1 21 PRO QG 1 23 PHE HE2 . . 6.880 3.872 2.815 4.702 . 0 0 "[ . 1 . 2 . 3]" 1
315 1 22 THR H 1 22 THR HB . . 3.800 2.591 2.444 2.707 . 0 0 "[ . 1 . 2 . 3]" 1
316 1 22 THR H 1 22 THR MG . . 4.620 3.769 3.449 3.846 . 0 0 "[ . 1 . 2 . 3]" 1
317 1 22 THR H 1 23 PHE H . . 3.300 2.259 1.873 2.629 . 0 0 "[ . 1 . 2 . 3]" 1
318 1 22 THR H 1 23 PHE QD . . 8.120 3.422 2.446 3.911 . 0 0 "[ . 1 . 2 . 3]" 1
319 1 22 THR HA 1 23 PHE H . . 3.160 3.223 3.209 3.258 0.098 27 0 "[ . 1 . 2 . 3]" 1
320 1 22 THR HA 1 23 PHE QD . . 8.120 5.289 4.887 5.361 . 0 0 "[ . 1 . 2 . 3]" 1
321 1 22 THR HB 1 23 PHE H . . 3.800 3.847 3.838 3.903 0.103 27 0 "[ . 1 . 2 . 3]" 1
322 1 22 THR MG 1 23 PHE H . . 6.670 4.309 3.727 4.454 . 0 0 "[ . 1 . 2 . 3]" 1
323 1 22 THR MG 1 23 PHE QD . . 9.150 5.492 4.931 5.723 . 0 0 "[ . 1 . 2 . 3]" 1
324 1 22 THR MG 1 23 PHE QE . . 9.150 6.690 6.423 6.890 . 0 0 "[ . 1 . 2 . 3]" 1
325 1 23 PHE H 1 23 PHE HB2 . . 3.910 3.294 2.681 3.615 . 0 0 "[ . 1 . 2 . 3]" 1
326 1 23 PHE H 1 23 PHE HB3 . . 3.910 3.053 2.691 3.484 . 0 0 "[ . 1 . 2 . 3]" 1
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