NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
614130 |
2nd6   |
26049 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2nd6
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 160
_Distance_constraint_stats_list.Viol_count 579
_Distance_constraint_stats_list.Viol_total 557.814
_Distance_constraint_stats_list.Viol_max 0.207
_Distance_constraint_stats_list.Viol_rms 0.0283
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0087
_Distance_constraint_stats_list.Viol_average_violations_only 0.0482
_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 ASP 0.612 0.066 14 0 "[ . 1 . 2]"
1 2 ARG 0.352 0.031 9 0 "[ . 1 . 2]"
1 3 GLN 1.926 0.057 18 0 "[ . 1 . 2]"
1 4 ILE 8.053 0.207 2 0 "[ . 1 . 2]"
1 5 LYS 6.564 0.166 5 0 "[ . 1 . 2]"
1 6 ILE 12.490 0.207 2 0 "[ . 1 . 2]"
1 7 TRP 2.839 0.099 18 0 "[ . 1 . 2]"
1 8 PHE 7.049 0.182 17 0 "[ . 1 . 2]"
1 9 GLN 2.624 0.161 18 0 "[ . 1 . 2]"
1 10 ASN 1.553 0.161 18 0 "[ . 1 . 2]"
1 11 ARG 1.213 0.091 8 0 "[ . 1 . 2]"
1 12 ARG 0.602 0.035 16 0 "[ . 1 . 2]"
1 13 MET 2.497 0.098 13 0 "[ . 1 . 2]"
1 14 LYS 1.289 0.106 20 0 "[ . 1 . 2]"
1 15 TRP 2.911 0.150 19 0 "[ . 1 . 2]"
1 16 LYS 0.468 0.075 19 0 "[ . 1 . 2]"
1 17 LYS 1.164 0.150 19 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 1 ASP H1 1 1 ASP HB2 . . 3.500 2.684 2.128 3.542 0.042 15 0 "[ . 1 . 2]" 1
2 1 1 ASP H1 1 1 ASP HB3 . . 3.500 3.432 3.188 3.566 0.066 14 0 "[ . 1 . 2]" 1
3 1 1 ASP H1 1 2 ARG H . . 4.000 3.034 2.034 3.988 . 0 0 "[ . 1 . 2]" 1
4 1 1 ASP HA 1 2 ARG H . . 3.300 2.876 2.240 3.306 0.006 15 0 "[ . 1 . 2]" 1
5 1 1 ASP HB2 1 2 ARG H . . 4.300 4.175 3.958 4.294 . 0 0 "[ . 1 . 2]" 1
6 1 1 ASP HB3 1 2 ARG H . . 4.500 4.290 4.071 4.527 0.027 9 0 "[ . 1 . 2]" 1
7 1 2 ARG H 1 2 ARG HB2 . . 3.800 2.984 2.898 3.013 . 0 0 "[ . 1 . 2]" 1
8 1 2 ARG H 1 2 ARG HB3 . . 3.800 2.618 2.592 2.643 . 0 0 "[ . 1 . 2]" 1
9 1 2 ARG H 1 2 ARG QG . . 4.500 4.053 4.042 4.069 . 0 0 "[ . 1 . 2]" 1
10 1 2 ARG H 1 3 GLN H . . 3.500 1.918 1.890 1.995 . 0 0 "[ . 1 . 2]" 1
11 1 2 ARG HA 1 3 GLN H . . 3.500 3.377 3.335 3.385 . 0 0 "[ . 1 . 2]" 1
12 1 2 ARG HA 1 5 LYS QB . . 3.500 2.941 2.781 3.235 . 0 0 "[ . 1 . 2]" 1
13 1 2 ARG HB2 1 3 GLN H . . 4.200 4.199 4.174 4.229 0.029 9 0 "[ . 1 . 2]" 1
14 1 2 ARG HB3 1 3 GLN H . . 4.600 3.256 3.234 3.373 . 0 0 "[ . 1 . 2]" 1
15 1 2 ARG QG 1 3 GLN H . . 4.200 4.127 4.108 4.224 0.024 11 0 "[ . 1 . 2]" 1
16 1 2 ARG QG 1 5 LYS H . . 3.500 3.507 3.501 3.531 0.031 9 0 "[ . 1 . 2]" 1
17 1 3 GLN H 1 3 GLN QG . . 4.800 2.379 2.349 2.416 . 0 0 "[ . 1 . 2]" 1
18 1 3 GLN H 1 4 ILE H . . 4.500 2.683 2.677 2.703 . 0 0 "[ . 1 . 2]" 1
19 1 3 GLN H 1 5 LYS H . . 4.800 4.047 4.021 4.085 . 0 0 "[ . 1 . 2]" 1
20 1 3 GLN HA 1 4 ILE H . . 4.500 3.474 3.469 3.479 . 0 0 "[ . 1 . 2]" 1
21 1 3 GLN HA 1 6 ILE H . . 3.500 3.147 3.046 3.214 . 0 0 "[ . 1 . 2]" 1
22 1 3 GLN HA 1 7 TRP H . . 3.800 3.804 3.746 3.837 0.037 2 0 "[ . 1 . 2]" 1
23 1 3 GLN QB 1 5 LYS H . . 4.700 4.457 4.442 4.473 . 0 0 "[ . 1 . 2]" 1
24 1 3 GLN QB 1 7 TRP H . . 4.600 4.629 4.542 4.657 0.057 18 0 "[ . 1 . 2]" 1
25 1 3 GLN HB2 1 4 ILE H . . 3.500 2.946 2.926 2.970 . 0 0 "[ . 1 . 2]" 1
26 1 3 GLN HB3 1 4 ILE H . . 3.800 3.826 3.811 3.840 0.040 11 0 "[ . 1 . 2]" 1
27 1 3 GLN QG 1 4 ILE H . . 4.200 4.218 4.209 4.229 0.029 11 0 "[ . 1 . 2]" 1
28 1 4 ILE H 1 4 ILE MD . . 4.000 1.904 1.823 1.942 . 0 0 "[ . 1 . 2]" 1
29 1 4 ILE H 1 4 ILE HG12 . . 3.500 3.402 3.339 3.583 0.083 16 0 "[ . 1 . 2]" 1
30 1 4 ILE H 1 4 ILE MG . . 3.500 2.646 1.889 2.950 . 0 0 "[ . 1 . 2]" 1
31 1 4 ILE H 1 5 LYS H . . 3.500 2.481 2.442 2.533 . 0 0 "[ . 1 . 2]" 1
32 1 4 ILE HA 1 5 LYS H . . 3.500 3.350 3.340 3.373 . 0 0 "[ . 1 . 2]" 1
33 1 4 ILE HA 1 6 ILE H . . 4.200 4.240 4.208 4.261 0.061 18 0 "[ . 1 . 2]" 1
34 1 4 ILE HA 1 7 TRP H . . 4.200 3.824 3.802 3.840 . 0 0 "[ . 1 . 2]" 1
35 1 4 ILE HA 1 7 TRP QB . . 4.800 3.496 3.330 3.729 . 0 0 "[ . 1 . 2]" 1
36 1 4 ILE HB 1 5 LYS H . . 4.200 4.048 3.958 4.296 0.096 3 0 "[ . 1 . 2]" 1
37 1 4 ILE HB 1 6 ILE H . . 5.700 5.644 5.585 5.793 0.093 3 0 "[ . 1 . 2]" 1
38 1 4 ILE MD 1 5 LYS H . . 4.000 1.904 1.877 1.915 . 0 0 "[ . 1 . 2]" 1
39 1 4 ILE MD 1 6 ILE H . . 3.500 3.650 3.628 3.707 0.207 2 0 "[ . 1 . 2]" 1
40 1 4 ILE HG12 1 5 LYS H . . 4.400 4.201 3.181 4.544 0.144 11 0 "[ . 1 . 2]" 1
41 1 5 LYS H 1 5 LYS HG2 . . 3.900 3.272 2.966 3.375 . 0 0 "[ . 1 . 2]" 1
42 1 5 LYS H 1 5 LYS HG3 . . 4.200 3.739 3.627 4.056 . 0 0 "[ . 1 . 2]" 1
43 1 5 LYS H 1 6 ILE H . . 3.800 1.976 1.967 1.995 . 0 0 "[ . 1 . 2]" 1
44 1 5 LYS HA 1 6 ILE H . . 3.800 3.424 3.409 3.431 . 0 0 "[ . 1 . 2]" 1
45 1 5 LYS HA 1 7 TRP H . . 4.200 4.183 4.089 4.246 0.046 18 0 "[ . 1 . 2]" 1
46 1 5 LYS HA 1 7 TRP HD1 . . 4.000 3.291 3.237 3.404 . 0 0 "[ . 1 . 2]" 1
47 1 5 LYS HA 1 9 GLN H . . 4.900 4.845 4.747 4.914 0.014 9 0 "[ . 1 . 2]" 1
48 1 5 LYS QB 1 6 ILE H . . 4.000 3.027 3.008 3.064 . 0 0 "[ . 1 . 2]" 1
49 1 5 LYS QB 1 7 TRP H . . 4.700 4.745 4.725 4.758 0.058 18 0 "[ . 1 . 2]" 1
50 1 5 LYS QB 1 9 GLN H . . 5.200 5.206 5.138 5.216 0.016 2 0 "[ . 1 . 2]" 1
51 1 5 LYS HG2 1 6 ILE H . . 4.600 4.724 4.601 4.766 0.166 5 0 "[ . 1 . 2]" 1
52 1 6 ILE H 1 6 ILE HB . . 3.700 3.688 3.682 3.695 . 0 0 "[ . 1 . 2]" 1
53 1 6 ILE H 1 6 ILE MD . . 3.800 3.706 3.663 3.804 0.004 9 0 "[ . 1 . 2]" 1
54 1 6 ILE H 1 6 ILE HG12 . . 3.500 3.365 3.334 3.431 . 0 0 "[ . 1 . 2]" 1
55 1 6 ILE H 1 6 ILE MG . . 3.500 2.420 2.354 2.449 . 0 0 "[ . 1 . 2]" 1
56 1 6 ILE H 1 7 TRP H . . 4.000 2.208 2.185 2.229 . 0 0 "[ . 1 . 2]" 1
57 1 6 ILE H 1 8 PHE H . . 4.600 3.962 3.926 4.017 . 0 0 "[ . 1 . 2]" 1
58 1 6 ILE HA 1 7 TRP H . . 4.000 3.449 3.424 3.464 . 0 0 "[ . 1 . 2]" 1
59 1 6 ILE HA 1 7 TRP HD1 . . 5.000 4.610 4.398 4.785 . 0 0 "[ . 1 . 2]" 1
60 1 6 ILE HA 1 8 PHE H . . 3.800 3.280 3.236 3.310 . 0 0 "[ . 1 . 2]" 1
61 1 6 ILE HA 1 9 GLN H . . 3.800 2.922 2.768 3.152 . 0 0 "[ . 1 . 2]" 1
62 1 6 ILE HA 1 10 ASN H . . 4.900 4.018 3.771 4.289 . 0 0 "[ . 1 . 2]" 1
63 1 6 ILE HB 1 7 TRP H . . 4.200 4.112 4.061 4.205 0.005 16 0 "[ . 1 . 2]" 1
64 1 6 ILE HB 1 8 PHE H . . 4.700 4.870 4.855 4.882 0.182 17 0 "[ . 1 . 2]" 1
65 1 6 ILE MD 1 7 TRP H . . 3.800 2.879 2.779 3.161 . 0 0 "[ . 1 . 2]" 1
66 1 6 ILE MD 1 8 PHE H . . 4.000 4.118 4.108 4.159 0.159 9 0 "[ . 1 . 2]" 1
67 1 6 ILE HG12 1 7 TRP H . . 4.500 3.956 3.896 4.047 . 0 0 "[ . 1 . 2]" 1
68 1 6 ILE MG 1 7 TRP H . . 4.500 3.870 3.823 3.892 . 0 0 "[ . 1 . 2]" 1
69 1 7 TRP H 1 7 TRP QB . . 3.800 2.318 2.291 2.356 . 0 0 "[ . 1 . 2]" 1
70 1 7 TRP H 1 8 PHE H . . 3.500 2.671 2.661 2.692 . 0 0 "[ . 1 . 2]" 1
71 1 7 TRP HA 1 8 PHE H . . 3.500 3.277 3.202 3.335 . 0 0 "[ . 1 . 2]" 1
72 1 7 TRP HA 1 9 GLN H . . 5.000 4.713 4.539 4.876 . 0 0 "[ . 1 . 2]" 1
73 1 7 TRP HA 1 10 ASN H . . 4.500 4.298 4.150 4.410 . 0 0 "[ . 1 . 2]" 1
74 1 7 TRP QB 1 8 PHE H . . 3.800 3.833 3.780 3.899 0.099 18 0 "[ . 1 . 2]" 1
75 1 7 TRP QB 1 8 PHE QD . . 4.500 4.093 3.731 4.449 . 0 0 "[ . 1 . 2]" 1
76 1 7 TRP HD1 1 8 PHE QD . . 4.500 3.422 3.052 3.805 . 0 0 "[ . 1 . 2]" 1
77 1 8 PHE H 1 8 PHE HB2 . . 3.800 2.472 2.402 2.532 . 0 0 "[ . 1 . 2]" 1
78 1 8 PHE H 1 8 PHE HB3 . . 3.500 3.334 3.210 3.460 . 0 0 "[ . 1 . 2]" 1
79 1 8 PHE H 1 9 GLN H . . 4.000 1.937 1.873 1.992 . 0 0 "[ . 1 . 2]" 1
80 1 8 PHE HA 1 9 GLN H . . 3.500 3.515 3.481 3.534 0.034 16 0 "[ . 1 . 2]" 1
81 1 8 PHE HA 1 10 ASN H . . 4.000 3.996 3.812 4.038 0.038 17 0 "[ . 1 . 2]" 1
82 1 8 PHE HA 1 11 ARG H . . 4.000 3.472 3.356 3.651 . 0 0 "[ . 1 . 2]" 1
83 1 8 PHE HA 1 12 ARG H . . 5.800 4.443 4.347 4.726 . 0 0 "[ . 1 . 2]" 1
84 1 8 PHE HB2 1 8 PHE QE . . 4.600 4.467 4.434 4.489 . 0 0 "[ . 1 . 2]" 1
85 1 8 PHE HB2 1 9 GLN H . . 4.000 3.212 3.020 3.468 . 0 0 "[ . 1 . 2]" 1
86 1 8 PHE HB3 1 8 PHE QE . . 4.600 4.373 4.370 4.380 . 0 0 "[ . 1 . 2]" 1
87 1 8 PHE HB3 1 9 GLN H . . 3.800 3.079 2.923 3.316 . 0 0 "[ . 1 . 2]" 1
88 1 8 PHE QD 1 12 ARG QD . . 5.000 3.958 3.271 4.784 . 0 0 "[ . 1 . 2]" 1
89 1 9 GLN H 1 9 GLN HB2 . . 3.800 3.555 3.527 3.573 . 0 0 "[ . 1 . 2]" 1
90 1 9 GLN H 1 9 GLN HB3 . . 3.800 2.313 2.243 2.381 . 0 0 "[ . 1 . 2]" 1
91 1 9 GLN H 1 9 GLN QG . . 4.000 2.555 2.513 2.676 . 0 0 "[ . 1 . 2]" 1
92 1 9 GLN H 1 10 ASN H . . 3.500 2.664 2.486 2.706 . 0 0 "[ . 1 . 2]" 1
93 1 9 GLN HA 1 10 ASN H . . 3.500 3.492 3.466 3.504 0.004 19 0 "[ . 1 . 2]" 1
94 1 9 GLN HA 1 11 ARG H . . 3.800 3.631 3.514 3.702 . 0 0 "[ . 1 . 2]" 1
95 1 9 GLN HA 1 12 ARG QB . . 4.400 4.076 3.986 4.149 . 0 0 "[ . 1 . 2]" 1
96 1 9 GLN HA 1 13 MET H . . 4.000 4.017 4.004 4.033 0.033 8 0 "[ . 1 . 2]" 1
97 1 9 GLN QB 1 11 ARG H . . 5.000 4.704 4.672 4.749 . 0 0 "[ . 1 . 2]" 1
98 1 9 GLN HB2 1 10 ASN H . . 4.200 4.058 3.996 4.163 . 0 0 "[ . 1 . 2]" 1
99 1 9 GLN HB3 1 10 ASN H . . 3.800 3.845 3.820 3.961 0.161 18 0 "[ . 1 . 2]" 1
100 1 9 GLN QG 1 10 ASN H . . 3.800 2.131 1.980 2.356 . 0 0 "[ . 1 . 2]" 1
101 1 9 GLN QG 1 11 ARG H . . 4.200 4.239 4.211 4.257 0.057 17 0 "[ . 1 . 2]" 1
102 1 10 ASN H 1 10 ASN HB2 . . 4.200 2.103 2.095 2.118 . 0 0 "[ . 1 . 2]" 1
103 1 10 ASN H 1 10 ASN HB3 . . 4.200 3.280 3.179 3.388 . 0 0 "[ . 1 . 2]" 1
104 1 10 ASN H 1 11 ARG H . . 3.800 2.513 2.490 2.550 . 0 0 "[ . 1 . 2]" 1
105 1 10 ASN H 1 12 ARG H . . 4.800 3.921 3.869 3.948 . 0 0 "[ . 1 . 2]" 1
106 1 10 ASN HA 1 11 ARG H . . 3.800 3.339 3.321 3.364 . 0 0 "[ . 1 . 2]" 1
107 1 10 ASN HA 1 12 ARG H . . 4.200 4.220 4.210 4.235 0.035 16 0 "[ . 1 . 2]" 1
108 1 10 ASN HA 1 13 MET H . . 4.200 3.868 3.749 3.979 . 0 0 "[ . 1 . 2]" 1
109 1 10 ASN HB2 1 11 ARG H . . 3.800 3.681 3.529 3.765 . 0 0 "[ . 1 . 2]" 1
110 1 10 ASN HB3 1 11 ARG H . . 3.800 3.683 3.565 3.790 . 0 0 "[ . 1 . 2]" 1
111 1 11 ARG H 1 11 ARG QB . . 3.500 2.582 2.322 2.877 . 0 0 "[ . 1 . 2]" 1
112 1 11 ARG H 1 11 ARG QG . . 3.800 2.926 2.292 3.891 0.091 8 0 "[ . 1 . 2]" 1
113 1 11 ARG H 1 12 ARG H . . 3.500 1.940 1.883 2.000 . 0 0 "[ . 1 . 2]" 1
114 1 11 ARG HA 1 12 ARG H . . 3.500 3.409 3.393 3.428 . 0 0 "[ . 1 . 2]" 1
115 1 11 ARG QB 1 12 ARG H . . 4.200 3.264 3.076 3.716 . 0 0 "[ . 1 . 2]" 1
116 1 11 ARG QG 1 12 ARG H . . 4.000 3.488 2.542 3.993 . 0 0 "[ . 1 . 2]" 1
117 1 12 ARG H 1 12 ARG QB . . 3.500 2.885 2.826 2.916 . 0 0 "[ . 1 . 2]" 1
118 1 12 ARG H 1 12 ARG QG . . 3.800 2.360 2.347 2.393 . 0 0 "[ . 1 . 2]" 1
119 1 12 ARG H 1 13 MET H . . 3.500 2.199 2.181 2.218 . 0 0 "[ . 1 . 2]" 1
120 1 12 ARG HA 1 13 MET H . . 3.500 3.132 3.109 3.169 . 0 0 "[ . 1 . 2]" 1
121 1 12 ARG HA 1 15 TRP H . . 4.200 3.807 3.744 3.863 . 0 0 "[ . 1 . 2]" 1
122 1 12 ARG QB 1 13 MET H . . 4.200 3.958 3.937 3.969 . 0 0 "[ . 1 . 2]" 1
123 1 12 ARG QB 1 15 TRP H . . 4.000 3.930 3.881 4.008 0.008 17 0 "[ . 1 . 2]" 1
124 1 12 ARG QD 1 15 TRP H . . 4.500 4.311 3.573 4.503 0.003 8 0 "[ . 1 . 2]" 1
125 1 12 ARG QG 1 13 MET H . . 4.200 3.191 3.121 3.243 . 0 0 "[ . 1 . 2]" 1
126 1 12 ARG QG 1 15 TRP H . . 4.500 4.509 4.496 4.517 0.017 8 0 "[ . 1 . 2]" 1
127 1 13 MET H 1 13 MET QG . . 3.500 2.063 1.945 2.104 . 0 0 "[ . 1 . 2]" 1
128 1 13 MET H 1 14 LYS H . . 3.500 2.711 2.682 2.728 . 0 0 "[ . 1 . 2]" 1
129 1 13 MET HA 1 14 LYS H . . 3.500 3.464 3.436 3.476 . 0 0 "[ . 1 . 2]" 1
130 1 13 MET HA 1 15 TRP H . . 3.500 3.471 3.401 3.511 0.011 13 0 "[ . 1 . 2]" 1
131 1 13 MET QB 1 14 LYS H . . 3.500 3.534 3.507 3.597 0.097 17 0 "[ . 1 . 2]" 1
132 1 13 MET QB 1 15 TRP H . . 4.500 4.573 4.548 4.598 0.098 13 0 "[ . 1 . 2]" 1
133 1 13 MET QB 1 16 LYS H . . 5.500 4.823 4.632 5.195 . 0 0 "[ . 1 . 2]" 1
134 1 13 MET QG 1 14 LYS H . . 3.600 2.219 2.126 2.358 . 0 0 "[ . 1 . 2]" 1
135 1 14 LYS H 1 14 LYS QB . . 3.900 2.566 2.369 2.692 . 0 0 "[ . 1 . 2]" 1
136 1 14 LYS H 1 14 LYS QG . . 4.200 2.099 1.894 2.399 . 0 0 "[ . 1 . 2]" 1
137 1 14 LYS H 1 15 TRP H . . 3.800 2.620 2.567 2.657 . 0 0 "[ . 1 . 2]" 1
138 1 14 LYS HA 1 15 TRP H . . 3.800 3.368 3.285 3.406 . 0 0 "[ . 1 . 2]" 1
139 1 14 LYS HA 1 15 TRP HD1 . . 5.500 4.761 4.337 5.395 . 0 0 "[ . 1 . 2]" 1
140 1 14 LYS HA 1 17 LYS H . . 3.500 3.173 2.717 3.572 0.072 16 0 "[ . 1 . 2]" 1
141 1 14 LYS QB 1 15 TRP H . . 3.800 3.626 3.103 3.831 0.031 17 0 "[ . 1 . 2]" 1
142 1 14 LYS QB 1 17 LYS H . . 4.500 4.292 4.043 4.500 . 13 0 "[ . 1 . 2]" 1
143 1 14 LYS QG 1 15 TRP H . . 3.800 2.892 2.460 3.906 0.106 20 0 "[ . 1 . 2]" 1
144 1 15 TRP H 1 15 TRP QB . . 3.500 2.284 2.201 2.321 . 0 0 "[ . 1 . 2]" 1
145 1 15 TRP H 1 16 LYS H . . 3.500 2.698 2.625 2.864 . 0 0 "[ . 1 . 2]" 1
146 1 15 TRP HA 1 15 TRP HD1 . . 4.400 3.385 2.606 4.268 . 0 0 "[ . 1 . 2]" 1
147 1 15 TRP HA 1 16 LYS H . . 3.500 3.497 3.476 3.555 0.055 13 0 "[ . 1 . 2]" 1
148 1 15 TRP HA 1 17 LYS H . . 4.600 4.065 3.537 4.602 0.002 13 0 "[ . 1 . 2]" 1
149 1 15 TRP QB 1 16 LYS H . . 3.800 3.111 2.555 3.542 . 0 0 "[ . 1 . 2]" 1
150 1 15 TRP QB 1 17 LYS H . . 4.600 4.612 4.509 4.750 0.150 19 0 "[ . 1 . 2]" 1
151 1 16 LYS H 1 16 LYS QD . . 3.800 3.504 1.907 3.828 0.028 19 0 "[ . 1 . 2]" 1
152 1 16 LYS H 1 16 LYS QG . . 4.000 2.403 1.936 4.044 0.044 12 0 "[ . 1 . 2]" 1
153 1 16 LYS H 1 17 LYS H . . 3.500 2.357 1.990 2.683 . 0 0 "[ . 1 . 2]" 1
154 1 16 LYS HA 1 17 LYS H . . 3.500 3.374 3.015 3.536 0.036 13 0 "[ . 1 . 2]" 1
155 1 16 LYS QB 1 17 LYS H . . 4.000 3.588 2.546 4.004 0.004 15 0 "[ . 1 . 2]" 1
156 1 16 LYS QD 1 17 LYS H . . 3.800 3.270 2.214 3.831 0.031 17 0 "[ . 1 . 2]" 1
157 1 16 LYS QG 1 17 LYS H . . 4.000 2.865 2.115 4.075 0.075 19 0 "[ . 1 . 2]" 1
158 1 17 LYS H 1 17 LYS QB . . 3.500 2.287 2.078 2.871 . 0 0 "[ . 1 . 2]" 1
159 1 17 LYS H 1 17 LYS QD . . 4.500 4.107 2.305 4.498 . 0 0 "[ . 1 . 2]" 1
160 1 17 LYS H 1 17 LYS QG . . 3.800 3.259 2.104 3.858 0.058 11 0 "[ . 1 . 2]" 1
stop_
save_
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