NMR Restraints Grid
| |
NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
627426 |
6chc   |
30413 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6chc
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 171
_Distance_constraint_stats_list.Viol_count 530
_Distance_constraint_stats_list.Viol_total 6724.947
_Distance_constraint_stats_list.Viol_max 4.107
_Distance_constraint_stats_list.Viol_rms 0.8653
_Distance_constraint_stats_list.Viol_average_all_restraints 0.3933
_Distance_constraint_stats_list.Viol_average_violations_only 1.2689
_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 6 TRP 152.950 4.064 1 10 [+********-]
1 7 NLE 138.517 4.035 10 10 [-********+]
1 8 TRP 62.915 2.211 2 10 [-+********]
1 9 THR 5.964 1.484 9 3 "[ -* +1]"
1 10 CYS 4.881 0.509 7 3 "[ .*+ -1]"
1 11 ASP 4.924 0.509 7 3 "[ .*+ -1]"
1 14 ARG 2.244 0.540 2 1 "[ + . 1]"
1 15 ALA 0.549 0.452 10 0 "[ . 1]"
1 16 CYS 68.463 4.035 10 10 [*********+]
1 17 CYS 21.855 1.625 1 10 [+********-]
1 18 GLU 0.000 0.000 . 0 "[ . 1]"
1 19 GLY 0.619 0.070 10 0 "[ . 1]"
1 20 LEU 290.721 4.064 1 10 [+******-**]
1 21 ARG 26.519 2.239 8 10 [*****-*+**]
1 22 CYS 0.000 0.000 . 0 "[ . 1]"
1 23 LYS 0.000 0.000 . 0 "[ . 1]"
1 24 LEU 97.027 4.107 6 10 [****-+****]
1 25 TRP 174.115 4.107 6 10 [***-*+****]
1 26 CYS 2.906 0.240 7 0 "[ . 1]"
1 27 ARG 55.668 1.940 1 10 [+*****-***]
1 28 LYS 96.041 3.261 10 10 [******-**+]
1 29 ILE 60.772 3.616 8 10 [*******+*-]
1 30 ILE 20.761 1.604 8 10 [****-**+**]
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 6 TRP H 1 6 TRP QB . . 3.210 2.214 2.209 2.215 . 0 0 "[ . 1]" 1
2 1 6 TRP H 1 6 TRP HZ3 . . 5.500 4.130 4.120 4.158 . 0 0 "[ . 1]" 1
3 1 6 TRP H 1 7 NLE H . . 4.600 2.819 2.816 2.825 . 0 0 "[ . 1]" 1
4 1 6 TRP H 1 16 CYS QB . . 5.440 5.341 4.953 6.222 0.782 10 1 "[ . +]" 1
5 1 6 TRP H 1 20 LEU QD . . 4.060 6.760 6.707 6.855 2.795 1 10 [+******-**] 1
6 1 6 TRP H 1 28 LYS QG . . 5.340 6.217 5.306 7.818 2.478 10 5 "[* * . *-+]" 1
7 1 6 TRP HA 1 7 NLE H . . 3.350 3.437 3.435 3.441 0.091 8 0 "[ . 1]" 1
8 1 6 TRP QB 1 6 TRP HD1 . . 3.220 2.498 2.496 2.500 . 0 0 "[ . 1]" 1
9 1 6 TRP QB 1 7 NLE H . . 2.700 3.434 3.426 3.438 0.738 9 10 [*******-+*] 1
10 1 6 TRP QB 1 8 TRP H . . 5.500 4.671 4.656 4.687 . 0 0 "[ . 1]" 1
11 1 6 TRP QB 1 20 LEU HA . . 5.450 5.323 5.164 5.453 0.003 8 0 "[ . 1]" 1
12 1 6 TRP QB 1 20 LEU QB . . 3.690 5.417 5.319 5.459 1.769 1 10 [+******-**] 1
13 1 6 TRP QB 1 20 LEU QD . . 4.100 4.384 4.225 4.482 0.382 1 0 "[ . 1]" 1
14 1 6 TRP QB 1 20 LEU HG . . 3.380 7.349 7.143 7.444 4.064 1 10 [+******-**] 1
15 1 6 TRP QB 1 21 ARG H . . 5.500 6.844 6.720 7.136 1.636 8 10 [-******+**] 1
16 1 6 TRP QB 1 27 ARG HA . . 5.500 6.147 5.965 6.220 0.720 1 9 "[+* ******-]" 1
17 1 6 TRP HE1 1 20 LEU QD . . 5.500 7.549 7.292 7.659 2.159 4 10 [***+***-**] 1
18 1 6 TRP HE1 1 27 ARG HA . . 5.130 4.029 3.867 4.150 . 0 0 "[ . 1]" 1
19 1 6 TRP HE1 1 28 LYS H . . 5.200 3.117 2.387 3.405 . 0 0 "[ . 1]" 1
20 1 6 TRP HE1 1 28 LYS QG . . 4.790 5.584 5.089 5.946 1.156 10 9 "[-****** *+]" 1
21 1 7 NLE H 1 7 NLE HB2 . . 3.990 2.398 2.387 2.412 . 0 0 "[ . 1]" 1
22 1 7 NLE H 1 7 NLE HB3 . . 3.930 2.695 2.673 2.712 . 0 0 "[ . 1]" 1
23 1 7 NLE H 1 8 TRP H . . 4.390 3.000 2.980 3.006 . 0 0 "[ . 1]" 1
24 1 7 NLE H 1 8 TRP HD1 . . 5.460 5.261 5.214 5.307 . 0 0 "[ . 1]" 1
25 1 7 NLE H 1 16 CYS H . . 4.980 8.347 8.101 8.849 3.869 10 10 [-********+] 1
26 1 7 NLE H 1 16 CYS QB . . 2.850 6.212 5.868 6.885 4.035 10 10 [*******-*+] 1
27 1 7 NLE H 1 20 LEU QD . . 5.450 7.482 7.370 7.575 2.125 1 10 [+******-**] 1
28 1 7 NLE H 1 26 CYS H . . 4.950 4.964 4.890 5.019 0.069 2 0 "[ . 1]" 1
29 1 7 NLE HA 1 7 NLE HB3 . . 2.990 3.072 3.070 3.073 0.083 3 0 "[ . 1]" 1
30 1 7 NLE HA 1 8 TRP HD1 . . 4.470 5.864 5.767 5.904 1.434 5 10 [***-+*****] 1
31 1 7 NLE HB2 1 8 TRP QB . . 5.240 6.446 6.432 6.461 1.221 8 10 [***-***+**] 1
32 1 7 NLE HB2 1 8 TRP HD1 . . 4.850 5.912 5.803 5.979 1.129 8 10 [***-***+**] 1
33 1 7 NLE HB3 1 8 TRP HD1 . . 3.780 4.284 4.159 4.367 0.587 8 6 "[-** * + *]" 1
34 1 8 TRP H 1 8 TRP QB . . 3.690 2.585 2.563 2.601 . 0 0 "[ . 1]" 1
35 1 8 TRP H 1 8 TRP HD1 . . 4.150 3.063 3.011 3.125 . 0 0 "[ . 1]" 1
36 1 8 TRP H 1 9 THR H . . 4.990 4.638 4.630 4.645 . 0 0 "[ . 1]" 1
37 1 8 TRP H 1 26 CYS H . . 4.620 4.066 4.030 4.090 . 0 0 "[ . 1]" 1
38 1 8 TRP HA 1 8 TRP HD1 . . 4.000 2.295 2.267 2.311 . 0 0 "[ . 1]" 1
39 1 8 TRP HA 1 9 THR H . . 3.490 2.447 2.411 2.479 . 0 0 "[ . 1]" 1
40 1 8 TRP QB 1 9 THR H . . 3.870 2.324 2.257 2.394 . 0 0 "[ . 1]" 1
41 1 8 TRP QB 1 26 CYS H . . 5.180 4.396 4.346 4.437 . 0 0 "[ . 1]" 1
42 1 8 TRP HB2 1 9 THR H . . 4.470 3.465 3.407 3.538 . 0 0 "[ . 1]" 1
43 1 8 TRP HB3 1 9 THR H . . 4.470 2.361 2.290 2.435 . 0 0 "[ . 1]" 1
44 1 8 TRP HD1 1 9 THR H . . 5.500 4.374 4.348 4.399 . 0 0 "[ . 1]" 1
45 1 8 TRP HD1 1 25 TRP QB . . 4.760 6.886 6.766 6.971 2.211 2 10 [*+*-******] 1
46 1 9 THR H 1 9 THR MG . . 4.150 2.576 1.897 2.893 . 0 0 "[ . 1]" 1
47 1 9 THR H 1 10 CYS H . . 4.890 3.727 3.667 3.790 . 0 0 "[ . 1]" 1
48 1 9 THR HA 1 25 TRP HA . . 4.400 3.382 3.293 3.515 . 0 0 "[ . 1]" 1
49 1 9 THR HA 1 26 CYS H . . 5.500 4.395 4.312 4.554 . 0 0 "[ . 1]" 1
50 1 9 THR MG 1 25 TRP HA . . 5.120 4.592 4.049 5.658 0.538 9 2 "[ -. +1]" 1
51 1 9 THR MG 1 25 TRP QB . . 4.750 4.853 4.155 6.234 1.484 9 3 "[ *- +1]" 1
52 1 10 CYS H 1 11 ASP H . . 4.470 4.593 4.521 4.647 0.177 10 0 "[ . 1]" 1
53 1 10 CYS H 1 11 ASP HA . . 5.500 5.865 5.683 6.009 0.509 7 3 "[ .*+ -1]" 1
54 1 10 CYS QB 1 11 ASP H . . 4.060 2.964 2.651 3.215 . 0 0 "[ . 1]" 1
55 1 11 ASP H 1 11 ASP HB2 . . 3.950 3.029 2.573 3.822 . 0 0 "[ . 1]" 1
56 1 11 ASP H 1 11 ASP QB . . 3.340 2.866 2.518 3.382 0.042 8 0 "[ . 1]" 1
57 1 11 ASP H 1 11 ASP HB3 . . 3.950 3.666 3.366 3.772 . 0 0 "[ . 1]" 1
58 1 14 ARG H 1 14 ARG QB . . 3.700 2.761 2.076 3.379 . 0 0 "[ . 1]" 1
59 1 14 ARG H 1 14 ARG HG2 . . 4.190 3.679 2.704 4.618 0.428 9 0 "[ . 1]" 1
60 1 14 ARG H 1 14 ARG QG . . 3.560 3.065 1.909 3.552 . 0 0 "[ . 1]" 1
61 1 14 ARG H 1 14 ARG HG3 . . 4.190 3.680 1.919 4.730 0.540 2 1 "[ + . 1]" 1
62 1 14 ARG QB 1 15 ALA H . . 4.470 2.947 1.955 3.894 . 0 0 "[ . 1]" 1
63 1 14 ARG QG 1 15 ALA H . . 4.800 4.043 2.668 4.857 0.057 10 0 "[ . 1]" 1
64 1 14 ARG HG2 1 15 ALA H . . 5.500 4.527 2.709 5.321 . 0 0 "[ . 1]" 1
65 1 14 ARG HG3 1 15 ALA H . . 5.500 4.679 3.639 5.952 0.452 10 0 "[ . 1]" 1
66 1 15 ALA HA 1 16 CYS H . . 3.540 3.084 2.844 3.169 . 0 0 "[ . 1]" 1
67 1 16 CYS H 1 16 CYS QB . . 3.910 2.308 2.061 2.448 . 0 0 "[ . 1]" 1
68 1 16 CYS H 1 17 CYS H . . 5.360 4.511 4.451 4.620 . 0 0 "[ . 1]" 1
69 1 16 CYS HA 1 16 CYS QB . . 2.550 2.431 2.359 2.535 . 0 0 "[ . 1]" 1
70 1 16 CYS HA 1 17 CYS H . . 3.410 2.666 2.415 2.738 . 0 0 "[ . 1]" 1
71 1 16 CYS HA 1 17 CYS HA . . 4.570 4.401 4.382 4.419 . 0 0 "[ . 1]" 1
72 1 16 CYS QB 1 17 CYS H . . 3.020 1.924 1.776 2.621 . 0 0 "[ . 1]" 1
73 1 16 CYS QB 1 20 LEU H . . 5.380 3.088 2.989 3.437 . 0 0 "[ . 1]" 1
74 1 16 CYS QB 1 20 LEU QB . . 3.810 1.882 1.857 1.906 . 0 0 "[ . 1]" 1
75 1 16 CYS QB 1 20 LEU QD . . 3.730 1.794 1.761 1.915 . 0 0 "[ . 1]" 1
76 1 16 CYS QB 1 20 LEU HG . . 3.490 3.529 3.492 3.573 0.083 1 0 "[ . 1]" 1
77 1 17 CYS H 1 17 CYS HA . . 2.860 2.941 2.935 2.949 0.089 10 0 "[ . 1]" 1
78 1 17 CYS H 1 17 CYS QB . . 3.640 3.044 3.021 3.078 . 0 0 "[ . 1]" 1
79 1 17 CYS H 1 20 LEU QD . . 4.190 2.955 2.875 3.111 . 0 0 "[ . 1]" 1
80 1 17 CYS H 1 20 LEU HG . . 4.220 5.778 5.619 5.845 1.625 1 10 [+********-] 1
81 1 17 CYS QB 1 18 GLU H . . 3.630 2.357 1.964 3.223 . 0 0 "[ . 1]" 1
82 1 17 CYS QB 1 20 LEU QD . . 3.910 4.145 4.070 4.185 0.275 2 0 "[ . 1]" 1
83 1 17 CYS HB2 1 18 GLU H . . 4.330 2.401 1.974 3.406 . 0 0 "[ . 1]" 1
84 1 17 CYS HB2 1 20 LEU QD . . 4.560 4.489 4.453 4.527 . 0 0 "[ . 1]" 1
85 1 17 CYS HB3 1 18 GLU H . . 4.330 3.654 3.519 4.317 . 0 0 "[ . 1]" 1
86 1 17 CYS HB3 1 20 LEU QD . . 4.560 4.872 4.709 4.942 0.382 5 0 "[ . 1]" 1
87 1 18 GLU H 1 18 GLU HB2 . . 3.630 2.937 2.751 3.495 . 0 0 "[ . 1]" 1
88 1 18 GLU H 1 18 GLU QB . . 2.950 2.642 2.594 2.792 . 0 0 "[ . 1]" 1
89 1 18 GLU H 1 18 GLU HB3 . . 3.630 3.053 2.889 3.277 . 0 0 "[ . 1]" 1
90 1 18 GLU H 1 18 GLU QG . . 4.870 4.150 4.092 4.204 . 0 0 "[ . 1]" 1
91 1 19 GLY H 1 19 GLY QA . . 2.520 2.390 2.273 2.469 . 0 0 "[ . 1]" 1
92 1 19 GLY H 1 20 LEU H . . 5.000 2.023 1.772 2.366 . 0 0 "[ . 1]" 1
93 1 19 GLY QA 1 20 LEU H . . 2.850 2.912 2.904 2.920 0.070 10 0 "[ . 1]" 1
94 1 19 GLY QA 1 20 LEU QD . . 4.190 3.228 3.218 3.239 . 0 0 "[ . 1]" 1
95 1 20 LEU H 1 20 LEU QB . . 3.910 2.785 2.749 2.812 . 0 0 "[ . 1]" 1
96 1 20 LEU H 1 20 LEU QD . . 4.480 1.576 1.564 1.619 . 0 0 "[ . 1]" 1
97 1 20 LEU H 1 20 LEU HG . . 4.670 3.470 3.449 3.496 . 0 0 "[ . 1]" 1
98 1 20 LEU H 1 21 ARG H . . 5.410 2.607 2.568 2.654 . 0 0 "[ . 1]" 1
99 1 20 LEU HA 1 20 LEU QD . . 3.500 2.959 2.949 2.974 . 0 0 "[ . 1]" 1
100 1 20 LEU HA 1 20 LEU HG . . 3.730 4.263 4.261 4.264 0.534 2 10 [*+*****-**] 1
101 1 20 LEU HA 1 21 ARG H . . 3.490 3.319 3.304 3.342 . 0 0 "[ . 1]" 1
102 1 20 LEU HA 1 28 LYS QB . . 4.880 5.938 5.662 6.374 1.494 8 10 [-******+**] 1
103 1 20 LEU QB 1 20 LEU QD . . 2.400 1.994 1.966 2.004 . 0 0 "[ . 1]" 1
104 1 20 LEU QB 1 21 ARG H . . 4.110 3.731 3.692 3.752 . 0 0 "[ . 1]" 1
105 1 20 LEU QD 1 21 ARG H . . 4.560 2.078 1.986 2.117 . 0 0 "[ . 1]" 1
106 1 20 LEU QD 1 27 ARG HA . . 4.970 6.807 6.603 6.910 1.940 1 10 [+******-**] 1
107 1 20 LEU QD 1 28 LYS H . . 5.100 5.809 5.395 6.556 1.456 10 4 "[- * . * +]" 1
108 1 20 LEU QD 1 28 LYS HA . . 3.140 5.708 5.373 6.401 3.261 10 10 [*-*******+] 1
109 1 20 LEU QD 1 28 LYS QB . . 3.610 4.728 4.588 4.860 1.250 3 10 [*-+*******] 1
110 1 20 LEU QD 1 28 LYS QG . . 3.790 3.990 3.742 4.663 0.873 8 2 "[- . + 1]" 1
111 1 20 LEU QD 1 29 ILE H . . 4.010 6.880 6.563 7.290 3.280 8 10 [*******+*-] 1
112 1 20 LEU QD 1 29 ILE HA . . 5.480 8.682 8.511 9.096 3.616 8 10 [*-*****+**] 1
113 1 20 LEU HG 1 21 ARG H . . 5.050 4.652 4.588 4.694 . 0 0 "[ . 1]" 1
114 1 21 ARG H 1 21 ARG QB . . 3.640 2.543 2.114 2.597 . 0 0 "[ . 1]" 1
115 1 21 ARG H 1 21 ARG HG2 . . 3.890 2.657 2.177 4.324 0.434 1 0 "[ . 1]" 1
116 1 21 ARG H 1 21 ARG HG3 . . 3.890 2.910 2.506 4.066 0.176 1 0 "[ . 1]" 1
117 1 21 ARG H 1 26 CYS HA . . 5.080 4.675 4.641 4.746 . 0 0 "[ . 1]" 1
118 1 21 ARG H 1 27 ARG H . . 4.570 4.163 4.132 4.272 . 0 0 "[ . 1]" 1
119 1 21 ARG H 1 28 LYS HA . . 5.210 6.456 6.019 7.449 2.239 8 10 [*****-*+**] 1
120 1 21 ARG QB 1 21 ARG QD . . 2.490 2.107 1.950 2.375 . 0 0 "[ . 1]" 1
121 1 21 ARG QD 1 21 ARG QG . . 2.310 2.033 1.985 2.075 . 0 0 "[ . 1]" 1
122 1 22 CYS HA 1 23 LYS H . . 3.330 2.854 2.830 2.882 . 0 0 "[ . 1]" 1
123 1 22 CYS QB 1 23 LYS H . . 4.140 1.878 1.832 1.903 . 0 0 "[ . 1]" 1
124 1 22 CYS HB2 1 23 LYS H . . 4.770 1.887 1.840 1.912 . 0 0 "[ . 1]" 1
125 1 22 CYS HB3 1 23 LYS H . . 4.770 3.420 3.388 3.443 . 0 0 "[ . 1]" 1
126 1 23 LYS H 1 23 LYS QB . . 2.670 2.412 2.329 2.593 . 0 0 "[ . 1]" 1
127 1 24 LEU HA 1 24 LEU QD . . 4.090 2.572 2.320 2.740 . 0 0 "[ . 1]" 1
128 1 24 LEU QB 1 24 LEU QD . . 2.600 1.892 1.844 1.949 . 0 0 "[ . 1]" 1
129 1 24 LEU QB 1 25 TRP H . . 3.650 1.818 1.809 1.832 . 0 0 "[ . 1]" 1
130 1 24 LEU QB 1 25 TRP HZ2 . . 4.490 8.307 8.198 8.387 3.897 6 10 [****-+****] 1
131 1 24 LEU HB2 1 25 TRP H . . 4.290 2.253 2.217 2.281 . 0 0 "[ . 1]" 1
132 1 24 LEU HB3 1 25 TRP H . . 4.290 1.918 1.897 1.942 . 0 0 "[ . 1]" 1
133 1 24 LEU QD 1 25 TRP HZ2 . . 4.630 8.666 8.572 8.737 4.107 6 10 [****-+****] 1
134 1 24 LEU QD 1 25 TRP HZ3 . . 4.570 6.420 6.258 6.557 1.987 2 10 [*+**-*****] 1
135 1 24 LEU HG 1 25 TRP H . . 4.440 4.265 4.219 4.291 . 0 0 "[ . 1]" 1
136 1 25 TRP H 1 25 TRP HD1 . . 5.180 5.271 5.249 5.299 0.119 3 0 "[ . 1]" 1
137 1 25 TRP H 1 25 TRP HZ2 . . 5.500 7.570 7.471 7.636 2.136 6 10 [****-+****] 1
138 1 25 TRP H 1 26 CYS H . . 5.000 4.396 4.371 4.426 . 0 0 "[ . 1]" 1
139 1 25 TRP QB 1 26 CYS H . . 3.820 3.760 3.709 3.797 . 0 0 "[ . 1]" 1
140 1 25 TRP QB 1 26 CYS QB . . 4.880 5.092 5.039 5.120 0.240 7 0 "[ . 1]" 1
141 1 25 TRP HD1 1 26 CYS H . . 5.460 3.722 3.651 3.885 . 0 0 "[ . 1]" 1
142 1 25 TRP HD1 1 26 CYS QB . . 3.900 3.954 3.882 4.092 0.192 3 0 "[ . 1]" 1
143 1 25 TRP HD1 1 27 ARG HA . . 5.140 4.857 4.737 4.896 . 0 0 "[ . 1]" 1
144 1 25 TRP HD1 1 27 ARG QG . . 4.430 5.596 5.294 5.776 1.346 7 10 [******+**-] 1
145 1 25 TRP HE1 1 27 ARG QG . . 3.380 4.771 4.381 5.100 1.720 7 10 [******+**-] 1
146 1 25 TRP HZ2 1 27 ARG QG . . 5.340 3.769 3.152 4.447 . 0 0 "[ . 1]" 1
147 1 26 CYS H 1 26 CYS QB . . 3.130 2.436 2.401 2.468 . 0 0 "[ . 1]" 1
148 1 26 CYS HA 1 27 ARG H . . 3.360 2.161 2.149 2.172 . 0 0 "[ . 1]" 1
149 1 27 ARG H 1 27 ARG HB2 . . 4.180 2.318 2.257 2.449 . 0 0 "[ . 1]" 1
150 1 27 ARG H 1 27 ARG QB . . 3.670 2.290 2.232 2.412 . 0 0 "[ . 1]" 1
151 1 27 ARG H 1 27 ARG HB3 . . 4.180 3.572 3.539 3.623 . 0 0 "[ . 1]" 1
152 1 27 ARG H 1 27 ARG QD . . 5.340 3.900 3.551 4.452 . 0 0 "[ . 1]" 1
153 1 27 ARG H 1 27 ARG QG . . 3.230 2.794 2.413 2.936 . 0 0 "[ . 1]" 1
154 1 27 ARG HA 1 27 ARG QD . . 4.550 3.759 2.437 4.140 . 0 0 "[ . 1]" 1
155 1 27 ARG HA 1 27 ARG QG . . 3.060 2.399 2.341 2.489 . 0 0 "[ . 1]" 1
156 1 27 ARG QB 1 28 LYS H . . 3.270 3.796 3.721 3.898 0.628 1 9 [+*****-**1] 1
157 1 27 ARG QD 1 27 ARG QG . . 2.200 2.038 1.967 2.090 . 0 0 "[ . 1]" 1
158 1 28 LYS H 1 28 LYS HB2 . . 3.950 2.322 2.069 2.875 . 0 0 "[ . 1]" 1
159 1 28 LYS H 1 28 LYS QB . . 3.400 2.257 2.045 2.784 . 0 0 "[ . 1]" 1
160 1 28 LYS H 1 28 LYS HB3 . . 3.950 3.209 2.899 3.718 . 0 0 "[ . 1]" 1
161 1 28 LYS H 1 28 LYS QG . . 3.240 3.730 3.486 4.126 0.886 8 5 "[*-* . + *]" 1
162 1 28 LYS H 1 29 ILE H . . 5.440 3.919 2.799 4.274 . 0 0 "[ . 1]" 1
163 1 28 LYS HA 1 29 ILE H . . 3.500 3.127 2.969 3.535 0.035 3 0 "[ . 1]" 1
164 1 28 LYS QB 1 28 LYS QE . . 4.430 2.903 1.934 3.591 . 0 0 "[ . 1]" 1
165 1 28 LYS QB 1 29 ILE H . . 3.840 1.706 1.570 1.956 . 0 0 "[ . 1]" 1
166 1 28 LYS QG 1 29 ILE H . . 5.030 3.031 2.133 3.958 . 0 0 "[ . 1]" 1
167 1 29 ILE H 1 29 ILE HB . . 3.670 3.605 3.588 3.672 0.002 3 0 "[ . 1]" 1
168 1 30 ILE H 1 30 ILE HB . . 3.730 3.556 2.891 3.738 0.008 5 0 "[ . 1]" 1
169 1 30 ILE H 1 30 ILE QG . . 2.390 2.844 1.854 3.146 0.756 8 8 "[** *-**+*1]" 1
170 1 30 ILE H 1 30 ILE MG . . 2.400 3.920 3.665 4.004 1.604 8 10 [**-****+**] 1
171 1 30 ILE HA 1 30 ILE MD . . 4.390 2.068 1.981 2.125 . 0 0 "[ . 1]" 1
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