NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
393827 |
1qx9   |
5938 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1qx9
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 161
_Distance_constraint_stats_list.Viol_count 448
_Distance_constraint_stats_list.Viol_total 462.404
_Distance_constraint_stats_list.Viol_max 0.577
_Distance_constraint_stats_list.Viol_rms 0.0717
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0287
_Distance_constraint_stats_list.Viol_average_violations_only 0.1032
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 ILE 6.184 0.577 5 3 "[ + - *]"
1 2 CYS 8.526 0.577 5 3 "[ + - *]"
1 3 LEU 6.381 0.561 5 1 "[ + 1]"
1 4 LYS 3.772 0.266 7 0 "[ . 1]"
1 5 LYS 10.458 0.567 6 2 "[ .+ -1]"
1 6 TRP 3.792 0.561 5 1 "[ + 1]"
1 7 PRO 1.001 0.056 9 0 "[ . 1]"
1 8 TRP 3.329 0.164 2 0 "[ . 1]"
1 9 TRP 4.495 0.258 2 0 "[ . 1]"
1 10 PRO 0.005 0.005 3 0 "[ . 1]"
1 11 TRP 3.729 0.223 6 0 "[ . 1]"
1 12 ARG 3.298 0.258 2 0 "[ . 1]"
1 13 ARG 4.295 0.338 6 0 "[ . 1]"
1 14 CYS 8.196 0.256 2 0 "[ . 1]"
1 15 LYS 5.864 0.256 2 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 ILE HA 1 1 ILE HB 2.600 2.200 3.000 2.538 2.273 2.965 . 0 0 "[ . 1]" 1
2 1 1 ILE HA 1 1 ILE MD 3.500 2.400 4.700 3.429 2.550 3.921 . 0 0 "[ . 1]" 1
3 1 1 ILE HA 1 1 ILE MG 3.200 2.100 4.200 2.670 2.375 3.093 . 0 0 "[ . 1]" 1
4 1 1 ILE HA 1 2 CYS H 2.000 . 2.300 2.437 2.346 2.597 0.297 9 0 "[ . 1]" 1
5 1 1 ILE HB 1 2 CYS H 2.800 2.400 3.200 2.966 2.362 3.665 0.465 7 0 "[ . 1]" 1
6 1 1 ILE HG12 1 2 CYS H 3.200 2.700 3.600 3.665 3.594 3.800 0.200 9 0 "[ . 1]" 1
7 1 1 ILE HG13 1 2 CYS H 3.200 2.700 3.600 3.368 2.553 3.678 0.147 1 0 "[ . 1]" 1
8 1 1 ILE MG 1 2 CYS H 3.400 2.300 4.500 3.218 1.723 3.976 0.577 5 3 "[ + - *]" 1
9 1 2 CYS H 1 2 CYS HA 2.600 2.200 3.000 2.917 2.841 2.982 . 0 0 "[ . 1]" 1
10 1 2 CYS H 1 2 CYS HB2 2.500 2.100 2.800 2.640 2.185 2.842 0.042 7 0 "[ . 1]" 1
11 1 2 CYS H 1 2 CYS HB3 2.500 2.100 2.800 2.363 2.257 2.856 0.056 2 0 "[ . 1]" 1
12 1 2 CYS H 1 3 LEU H 4.200 3.000 5.400 4.619 4.549 4.664 . 0 0 "[ . 1]" 1
13 1 2 CYS HA 1 3 LEU H 2.000 . 2.200 2.333 2.311 2.400 0.200 2 0 "[ . 1]" 1
14 1 2 CYS HB2 1 3 LEU H 3.200 2.600 3.800 3.840 3.797 3.956 0.156 2 0 "[ . 1]" 1
15 1 2 CYS HB3 1 3 LEU H 3.100 2.400 3.800 3.758 3.031 3.858 0.058 8 0 "[ . 1]" 1
16 1 2 CYS HB3 1 14 CYS HA 3.100 . 4.400 4.389 4.148 4.446 0.046 2 0 "[ . 1]" 1
17 1 3 LEU H 1 3 LEU HB3 3.000 . 4.200 2.801 2.403 3.261 . 0 0 "[ . 1]" 1
18 1 3 LEU H 1 3 LEU MD1 3.600 2.400 4.800 3.791 2.979 4.061 . 0 0 "[ . 1]" 1
19 1 3 LEU H 1 3 LEU MD2 3.600 2.400 4.800 3.813 2.974 4.020 . 0 0 "[ . 1]" 1
20 1 3 LEU HA 1 3 LEU MD1 3.400 2.300 4.500 2.893 1.808 3.751 0.492 9 0 "[ . 1]" 1
21 1 3 LEU HA 1 3 LEU MD2 3.200 . 4.600 2.650 1.803 3.885 . 0 0 "[ . 1]" 1
22 1 3 LEU HA 1 4 LYS H 2.400 . 3.000 2.308 2.185 3.160 0.160 9 0 "[ . 1]" 1
23 1 3 LEU HA 1 5 LYS H 3.000 2.500 3.400 3.477 3.439 3.514 0.114 9 0 "[ . 1]" 1
24 1 3 LEU HB2 1 3 LEU MD1 2.900 . 4.100 2.632 2.095 3.176 . 0 0 "[ . 1]" 1
25 1 3 LEU HB2 1 3 LEU MD2 2.900 . 4.000 2.613 2.179 3.177 . 0 0 "[ . 1]" 1
26 1 3 LEU HB3 1 3 LEU MD1 2.900 . 4.100 2.565 2.104 3.183 . 0 0 "[ . 1]" 1
27 1 3 LEU HB3 1 3 LEU MD2 2.900 . 4.100 2.601 1.864 3.182 . 0 0 "[ . 1]" 1
28 1 3 LEU MD1 1 3 LEU HG 2.900 . 3.900 2.130 2.111 2.150 . 0 0 "[ . 1]" 1
29 1 3 LEU MD1 1 6 TRP HD1 5.500 3.000 8.000 6.097 4.719 6.541 . 0 0 "[ . 1]" 1
30 1 3 LEU MD1 1 6 TRP HE3 3.800 2.200 5.400 3.115 2.034 3.946 0.166 7 0 "[ . 1]" 1
31 1 3 LEU MD1 1 6 TRP HZ3 4.200 2.400 6.000 3.283 1.903 4.854 0.497 5 0 "[ . 1]" 1
32 1 3 LEU MD2 1 3 LEU HG 3.000 . 3.900 2.126 2.106 2.150 . 0 0 "[ . 1]" 1
33 1 3 LEU MD2 1 6 TRP HD1 5.500 3.000 8.000 6.085 5.264 6.634 . 0 0 "[ . 1]" 1
34 1 3 LEU MD2 1 6 TRP HE3 3.800 2.200 5.400 2.727 2.112 3.887 0.088 5 0 "[ . 1]" 1
35 1 3 LEU MD2 1 6 TRP HZ3 4.200 2.400 6.000 2.696 1.839 3.930 0.561 5 1 "[ + 1]" 1
36 1 4 LYS H 1 4 LYS HA 2.400 . 2.800 2.903 2.369 2.969 0.169 2 0 "[ . 1]" 1
37 1 4 LYS H 1 5 LYS H 2.000 . 2.200 2.240 2.192 2.351 0.151 7 0 "[ . 1]" 1
38 1 4 LYS HA 1 5 LYS H 2.300 . 2.800 2.975 2.937 3.066 0.266 7 0 "[ . 1]" 1
39 1 4 LYS QB 1 5 LYS H 3.000 . 4.000 3.643 3.502 3.694 . 0 0 "[ . 1]" 1
40 1 5 LYS H 1 5 LYS HA 2.400 . 2.800 2.973 2.961 2.981 0.181 1 0 "[ . 1]" 1
41 1 5 LYS H 1 5 LYS QG 3.000 2.200 3.800 1.958 1.844 2.485 0.356 10 0 "[ . 1]" 1
42 1 5 LYS HA 1 5 LYS QG 3.000 2.100 3.800 3.302 3.278 3.378 . 0 0 "[ . 1]" 1
43 1 5 LYS HA 1 6 TRP H 2.200 . 2.500 2.525 2.462 2.584 0.084 9 0 "[ . 1]" 1
44 1 5 LYS HA 1 6 TRP HD1 3.700 2.700 4.700 4.687 4.624 4.718 0.018 7 0 "[ . 1]" 1
45 1 5 LYS QB 1 5 LYS QZ 3.600 2.300 4.900 2.625 1.733 3.609 0.567 6 2 "[ .+ -1]" 1
46 1 5 LYS QB 1 6 TRP H 3.000 . 4.000 2.377 2.237 2.601 . 0 0 "[ . 1]" 1
47 1 5 LYS QB 1 6 TRP HD1 3.600 2.200 5.000 3.215 3.033 3.526 . 0 0 "[ . 1]" 1
48 1 5 LYS QD 1 6 TRP HE3 3.600 2.200 5.000 4.223 3.595 4.509 . 0 0 "[ . 1]" 1
49 1 5 LYS QD 1 6 TRP HZ2 3.900 2.500 5.300 2.855 2.339 4.217 0.161 4 0 "[ . 1]" 1
50 1 5 LYS QE 1 5 LYS QG 3.500 2.100 4.800 2.251 2.016 2.451 0.084 5 0 "[ . 1]" 1
51 1 5 LYS QE 1 6 TRP HZ2 3.700 2.300 5.100 3.889 2.636 4.449 . 0 0 "[ . 1]" 1
52 1 5 LYS QG 1 5 LYS QZ 3.600 2.200 5.000 2.833 1.961 3.452 0.239 10 0 "[ . 1]" 1
53 1 5 LYS QG 1 6 TRP H 3.700 2.700 4.700 3.430 3.094 3.795 . 0 0 "[ . 1]" 1
54 1 5 LYS QG 1 6 TRP HD1 3.800 2.400 5.200 3.715 3.204 4.128 . 0 0 "[ . 1]" 1
55 1 6 TRP H 1 6 TRP HA 2.300 . 2.600 2.362 2.358 2.366 . 0 0 "[ . 1]" 1
56 1 6 TRP H 1 6 TRP HD1 3.300 2.400 4.200 2.388 2.352 2.438 0.048 7 0 "[ . 1]" 1
57 1 6 TRP H 1 7 PRO HD2 3.100 2.500 3.700 3.701 3.635 3.756 0.056 9 0 "[ . 1]" 1
58 1 6 TRP H 1 7 PRO HD3 3.100 2.500 3.700 2.974 2.821 3.142 . 0 0 "[ . 1]" 1
59 1 6 TRP HA 1 6 TRP HB2 2.700 2.200 3.200 3.032 3.025 3.037 . 0 0 "[ . 1]" 1
60 1 6 TRP HA 1 6 TRP HB3 2.700 2.200 3.200 2.411 2.383 2.447 . 0 0 "[ . 1]" 1
61 1 6 TRP HA 1 6 TRP HD1 2.900 . 3.900 2.242 2.157 2.328 . 0 0 "[ . 1]" 1
62 1 6 TRP HA 1 7 PRO HD2 2.100 . 2.500 1.946 1.878 2.026 . 0 0 "[ . 1]" 1
63 1 6 TRP HA 1 7 PRO HD3 2.100 . 2.500 2.528 2.516 2.546 0.046 10 0 "[ . 1]" 1
64 1 6 TRP HA 1 8 TRP H 2.900 2.400 3.400 3.257 3.213 3.320 . 0 0 "[ . 1]" 1
65 1 6 TRP HA 1 8 TRP HD1 3.200 2.300 4.100 3.569 3.426 3.726 . 0 0 "[ . 1]" 1
66 1 6 TRP HA 1 8 TRP HE1 3.600 2.600 4.600 3.110 2.890 3.428 . 0 0 "[ . 1]" 1
67 1 6 TRP HB2 1 6 TRP HD1 3.100 2.200 4.000 3.786 3.764 3.812 . 0 0 "[ . 1]" 1
68 1 6 TRP HB2 1 6 TRP HE3 2.800 . 3.800 2.667 2.617 2.717 . 0 0 "[ . 1]" 1
69 1 6 TRP HB2 1 8 TRP HD1 4.500 2.900 6.000 5.488 4.996 5.922 . 0 0 "[ . 1]" 1
70 1 6 TRP HB2 1 8 TRP HE1 5.000 2.900 7.000 5.117 4.885 5.753 . 0 0 "[ . 1]" 1
71 1 6 TRP HB3 1 6 TRP HD1 3.100 2.200 4.000 3.318 3.262 3.376 . 0 0 "[ . 1]" 1
72 1 6 TRP HB3 1 6 TRP HE3 2.800 . 3.800 3.417 3.341 3.495 . 0 0 "[ . 1]" 1
73 1 6 TRP HB3 1 8 TRP HD1 4.500 2.900 6.000 4.248 3.741 4.674 . 0 0 "[ . 1]" 1
74 1 6 TRP HB3 1 8 TRP HE1 5.000 2.900 7.000 3.503 3.187 4.216 . 0 0 "[ . 1]" 1
75 1 6 TRP HZ3 1 9 TRP HE3 4.000 2.600 5.500 4.857 4.555 5.404 . 0 0 "[ . 1]" 1
76 1 7 PRO HA 1 8 TRP H 2.900 2.300 3.500 3.372 3.347 3.426 . 0 0 "[ . 1]" 1
77 1 7 PRO HA 1 9 TRP H 3.400 2.800 4.000 3.960 3.890 4.021 0.021 2 0 "[ . 1]" 1
78 1 7 PRO HB2 1 8 TRP HD1 3.600 2.400 4.800 3.982 3.946 4.010 . 0 0 "[ . 1]" 1
79 1 7 PRO HB3 1 8 TRP HD1 3.600 2.400 4.800 4.782 4.750 4.806 0.006 7 0 "[ . 1]" 1
80 1 7 PRO HD2 1 8 TRP H 3.200 2.300 4.000 2.892 2.706 2.976 . 0 0 "[ . 1]" 1
81 1 7 PRO HD2 1 8 TRP HD1 3.400 2.300 4.500 2.270 2.253 2.295 0.047 10 0 "[ . 1]" 1
82 1 7 PRO HD2 1 8 TRP HE1 4.200 2.800 5.600 2.902 2.779 3.197 0.021 7 0 "[ . 1]" 1
83 1 7 PRO HD3 1 8 TRP H 3.200 2.300 4.000 3.982 3.890 4.020 0.020 9 0 "[ . 1]" 1
84 1 7 PRO HD3 1 8 TRP HD1 3.400 2.300 4.500 3.883 3.873 3.898 . 0 0 "[ . 1]" 1
85 1 7 PRO HD3 1 8 TRP HE1 4.200 2.800 5.600 4.561 4.415 4.916 . 0 0 "[ . 1]" 1
86 1 7 PRO HG2 1 8 TRP HD1 3.700 2.200 5.200 2.196 2.173 2.232 0.027 2 0 "[ . 1]" 1
87 1 7 PRO HG3 1 8 TRP HD1 3.700 2.200 5.200 3.758 3.743 3.787 . 0 0 "[ . 1]" 1
88 1 8 TRP H 1 8 TRP HA 2.500 2.200 2.900 2.984 2.981 2.985 0.085 3 0 "[ . 1]" 1
89 1 8 TRP H 1 8 TRP QB 2.800 . 3.600 2.938 2.906 2.956 . 0 0 "[ . 1]" 1
90 1 8 TRP H 1 8 TRP HD1 2.700 . 3.500 2.246 2.034 2.351 . 0 0 "[ . 1]" 1
91 1 8 TRP H 1 9 TRP H 2.500 . 3.100 2.853 2.719 2.909 . 0 0 "[ . 1]" 1
92 1 8 TRP HA 1 8 TRP QB 2.200 . 3.000 2.200 2.196 2.202 . 0 0 "[ . 1]" 1
93 1 8 TRP HA 1 8 TRP HD1 3.100 2.200 4.000 4.140 4.114 4.164 0.164 2 0 "[ . 1]" 1
94 1 8 TRP HA 1 8 TRP HE3 3.600 2.200 5.000 4.500 4.462 4.556 . 0 0 "[ . 1]" 1
95 1 8 TRP HA 1 9 TRP H 2.500 2.200 2.800 2.835 2.823 2.860 0.060 9 0 "[ . 1]" 1
96 1 8 TRP HH2 1 9 TRP HE3 3.500 2.200 4.800 4.732 4.630 4.810 0.010 9 0 "[ . 1]" 1
97 1 8 TRP HZ2 1 9 TRP HE3 3.600 2.200 5.000 5.017 4.974 5.031 0.031 3 0 "[ . 1]" 1
98 1 9 TRP H 1 9 TRP HB2 2.000 . 2.400 2.373 2.308 2.429 0.029 9 0 "[ . 1]" 1
99 1 9 TRP H 1 9 TRP HB3 2.000 . 2.400 2.531 2.511 2.547 0.147 7 0 "[ . 1]" 1
100 1 9 TRP HA 1 10 PRO HD2 2.200 . 2.500 2.094 2.028 2.208 . 0 0 "[ . 1]" 1
101 1 9 TRP HA 1 10 PRO HD3 2.200 . 2.500 2.269 2.169 2.342 . 0 0 "[ . 1]" 1
102 1 9 TRP HB2 1 9 TRP HD1 2.600 . 3.600 3.588 3.506 3.640 0.040 4 0 "[ . 1]" 1
103 1 9 TRP HB2 1 9 TRP HE3 3.000 2.100 4.000 2.956 2.858 3.104 . 0 0 "[ . 1]" 1
104 1 9 TRP HB3 1 9 TRP HD1 2.600 . 3.600 2.559 2.551 2.584 . 0 0 "[ . 1]" 1
105 1 9 TRP HB3 1 9 TRP HE3 3.000 2.100 4.000 4.168 4.163 4.173 0.173 3 0 "[ . 1]" 1
106 1 9 TRP HD1 1 10 PRO HD3 4.700 2.700 6.600 5.881 5.583 6.213 . 0 0 "[ . 1]" 1
107 1 9 TRP HD1 1 11 TRP H 3.000 2.200 3.900 3.889 3.681 3.923 0.023 5 0 "[ . 1]" 1
108 1 9 TRP HD1 1 11 TRP HB2 4.100 2.400 5.800 3.771 3.472 4.024 . 0 0 "[ . 1]" 1
109 1 9 TRP HD1 1 12 ARG H 3.500 2.500 4.500 4.345 4.128 4.468 . 0 0 "[ . 1]" 1
110 1 9 TRP HD1 1 12 ARG HA 3.100 2.200 4.000 2.966 2.701 4.258 0.258 2 0 "[ . 1]" 1
111 1 9 TRP HD1 1 12 ARG HB2 3.500 2.500 4.500 4.075 2.436 4.510 0.064 2 0 "[ . 1]" 1
112 1 9 TRP HD1 1 12 ARG HB3 3.500 2.500 4.500 3.595 2.401 4.528 0.099 2 0 "[ . 1]" 1
113 1 9 TRP HE1 1 11 TRP HB2 3.400 2.300 4.500 2.551 2.365 2.816 . 0 0 "[ . 1]" 1
114 1 9 TRP HE1 1 11 TRP HB3 3.400 2.300 4.500 4.137 3.914 4.415 . 0 0 "[ . 1]" 1
115 1 9 TRP HE1 1 11 TRP HE3 4.200 2.700 5.700 2.925 2.691 3.414 0.009 3 0 "[ . 1]" 1
116 1 9 TRP HE3 1 10 PRO HD2 3.400 2.400 4.400 2.967 2.509 3.297 . 0 0 "[ . 1]" 1
117 1 9 TRP HE3 1 10 PRO HD3 3.400 2.400 4.400 3.587 3.140 4.005 . 0 0 "[ . 1]" 1
118 1 9 TRP HZ2 1 11 TRP HE3 3.600 2.200 5.000 2.230 2.185 2.386 0.015 8 0 "[ . 1]" 1
119 1 9 TRP HZ3 1 11 TRP HZ3 3.900 2.500 5.300 4.127 3.774 4.916 . 0 0 "[ . 1]" 1
120 1 10 PRO HA 1 11 TRP H 3.100 2.600 3.600 3.582 3.553 3.594 . 0 0 "[ . 1]" 1
121 1 10 PRO HB3 1 11 TRP HD1 4.600 . 7.300 5.297 5.130 5.666 . 0 0 "[ . 1]" 1
122 1 10 PRO HD3 1 11 TRP H 3.800 . 5.800 3.861 3.809 3.932 . 0 0 "[ . 1]" 1
123 1 10 PRO HD3 1 11 TRP HE3 4.000 2.200 5.800 5.594 5.136 5.805 0.005 3 0 "[ . 1]" 1
124 1 10 PRO HD3 1 11 TRP HZ3 4.500 2.600 6.400 5.866 5.244 6.204 . 0 0 "[ . 1]" 1
125 1 11 TRP H 1 11 TRP HA 2.600 2.200 3.000 2.944 2.908 2.986 . 0 0 "[ . 1]" 1
126 1 11 TRP H 1 11 TRP HB2 3.500 2.600 4.300 2.657 2.584 2.689 0.016 6 0 "[ . 1]" 1
127 1 11 TRP H 1 11 TRP HB3 3.500 2.600 4.300 3.576 3.536 3.644 . 0 0 "[ . 1]" 1
128 1 11 TRP H 1 11 TRP HD1 3.500 2.600 4.500 3.644 3.433 4.002 . 0 0 "[ . 1]" 1
129 1 11 TRP H 1 11 TRP HE3 3.000 2.200 3.900 3.398 3.075 3.540 . 0 0 "[ . 1]" 1
130 1 11 TRP H 1 12 ARG H 3.500 2.600 4.500 4.470 4.399 4.505 0.005 4 0 "[ . 1]" 1
131 1 11 TRP HA 1 11 TRP HD1 2.600 . 3.400 2.608 2.557 2.674 . 0 0 "[ . 1]" 1
132 1 11 TRP HA 1 12 ARG H 2.000 . 2.400 2.598 2.581 2.623 0.223 6 0 "[ . 1]" 1
133 1 11 TRP HB2 1 11 TRP HD1 2.900 . 3.800 3.864 3.863 3.866 0.066 10 0 "[ . 1]" 1
134 1 11 TRP HB2 1 11 TRP HE3 3.000 . 3.900 2.488 2.481 2.493 . 0 0 "[ . 1]" 1
135 1 11 TRP HB2 1 12 ARG H 2.400 . 2.800 2.882 2.872 2.891 0.091 6 0 "[ . 1]" 1
136 1 11 TRP HB3 1 11 TRP HD1 2.900 . 3.800 2.929 2.856 2.975 . 0 0 "[ . 1]" 1
137 1 11 TRP HB3 1 11 TRP HE3 3.000 . 3.900 3.866 3.817 3.938 0.038 6 0 "[ . 1]" 1
138 1 11 TRP HB3 1 12 ARG H 2.400 . 2.800 2.258 2.187 2.298 . 0 0 "[ . 1]" 1
139 1 11 TRP HD1 1 12 ARG H 3.600 2.600 4.600 4.568 4.463 4.611 0.011 9 0 "[ . 1]" 1
140 1 12 ARG H 1 12 ARG HB2 3.000 . 4.200 3.782 2.851 4.067 . 0 0 "[ . 1]" 1
141 1 12 ARG HA 1 13 ARG H 2.800 . 4.000 2.817 2.368 3.429 . 0 0 "[ . 1]" 1
142 1 12 ARG HB2 1 12 ARG QH 4.000 2.200 5.800 3.726 2.472 4.450 . 0 0 "[ . 1]" 1
143 1 12 ARG HB3 1 12 ARG QH 4.000 2.200 5.800 3.816 2.946 4.335 . 0 0 "[ . 1]" 1
144 1 12 ARG QG 1 12 ARG QH 4.000 . 6.000 2.676 2.005 3.425 . 0 0 "[ . 1]" 1
145 1 13 ARG H 1 13 ARG HA 2.200 . 2.500 2.570 2.353 2.730 0.230 10 0 "[ . 1]" 1
146 1 13 ARG H 1 14 CYS H 2.200 . 2.500 2.608 2.576 2.662 0.162 7 0 "[ . 1]" 1
147 1 13 ARG HA 1 14 CYS H 2.000 . 2.300 2.460 2.426 2.498 0.198 9 0 "[ . 1]" 1
148 1 13 ARG HB2 1 14 CYS H 3.200 . 4.700 4.533 4.284 4.607 . 0 0 "[ . 1]" 1
149 1 13 ARG HG2 1 13 ARG QH 3.800 2.300 5.300 3.431 2.322 4.163 . 0 0 "[ . 1]" 1
150 1 13 ARG HG3 1 13 ARG QH 3.800 2.300 5.300 3.248 1.962 4.164 0.338 6 0 "[ . 1]" 1
151 1 14 CYS H 1 14 CYS HA 2.500 2.200 2.900 2.974 2.955 2.986 0.086 9 0 "[ . 1]" 1
152 1 14 CYS H 1 14 CYS HB2 2.500 . 2.900 2.460 2.233 2.631 . 0 0 "[ . 1]" 1
153 1 14 CYS H 1 14 CYS HB3 2.500 . 2.900 2.751 2.674 2.817 . 0 0 "[ . 1]" 1
154 1 14 CYS H 1 15 LYS H 2.900 2.100 3.700 3.885 3.829 3.956 0.256 2 0 "[ . 1]" 1
155 1 14 CYS HA 1 15 LYS H 2.300 . 2.900 3.085 3.037 3.132 0.232 6 0 "[ . 1]" 1
156 1 14 CYS HB2 1 15 LYS H 2.500 . 3.200 3.292 3.283 3.302 0.102 2 0 "[ . 1]" 1
157 1 14 CYS HB3 1 15 LYS H 2.500 . 3.200 1.835 1.790 1.873 0.010 2 0 "[ . 1]" 1
158 1 15 LYS H 1 15 LYS HA 2.300 . 2.600 2.720 2.711 2.742 0.142 9 0 "[ . 1]" 1
159 1 15 LYS H 1 15 LYS HB2 2.200 . 2.600 2.419 2.312 2.596 . 0 0 "[ . 1]" 1
160 1 15 LYS H 1 15 LYS HB3 2.200 . 2.600 2.531 2.360 2.622 0.022 2 0 "[ . 1]" 1
161 1 15 LYS H 1 15 LYS QG 3.500 2.500 4.500 3.945 3.915 4.014 . 0 0 "[ . 1]" 1
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