Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
449592 | 2p5h RC | 7389 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2p5h
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 201
_Distance_constraint_stats_list.Viol_count 276
_Distance_constraint_stats_list.Viol_total 413.826
_Distance_constraint_stats_list.Viol_max 0.638
_Distance_constraint_stats_list.Viol_rms 0.0352
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0051
_Distance_constraint_stats_list.Viol_average_violations_only 0.0750
_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 VAL 4.273 0.638 20 3 "[ . 1 * . -+]"
1 2 ASP 6.472 0.638 20 3 "[ . 1 * . -+]"
1 3 ILE 6.832 0.424 15 0 "[ . 1 . 2]"
1 4 HIS 5.869 0.441 7 0 "[ . 1 . 2]"
1 5 VAL 0.710 0.179 5 0 "[ . 1 . 2]"
1 6 TRP 1.111 0.197 17 0 "[ . 1 . 2]"
1 7 ASP 2.956 0.372 19 0 "[ . 1 . 2]"
1 8 GLY 2.762 0.372 19 0 "[ . 1 . 2]"
1 9 VAL 0.234 0.087 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 1 VAL H1 1 1 VAL HA . . 2.930 2.876 2.611 2.949 0.019 1 0 "[ . 1 . 2]" 1
2 1 1 VAL H1 1 1 VAL HB . . 4.220 3.092 2.457 3.914 . 0 0 "[ . 1 . 2]" 1
3 1 1 VAL H1 1 1 VAL MG1 . . 3.990 2.923 1.950 3.938 . 0 0 "[ . 1 . 2]" 1
4 1 1 VAL H1 1 1 VAL QG . . 3.190 2.223 1.885 2.818 . 0 0 "[ . 1 . 2]" 1
5 1 1 VAL H1 1 1 VAL MG2 . . 3.990 2.801 1.955 3.970 . 0 0 "[ . 1 . 2]" 1
6 1 1 VAL H1 1 2 ASP H . . 4.630 3.355 1.927 4.639 0.009 2 0 "[ . 1 . 2]" 1
7 1 1 VAL HA 1 1 VAL HB . . 3.020 2.663 2.437 3.022 0.002 11 0 "[ . 1 . 2]" 1
8 1 1 VAL HA 1 1 VAL MG1 . . 3.200 2.576 2.238 3.203 0.003 7 0 "[ . 1 . 2]" 1
9 1 1 VAL HA 1 1 VAL QG . . 2.340 2.188 2.053 2.350 0.010 4 0 "[ . 1 . 2]" 1
10 1 1 VAL HA 1 1 VAL MG2 . . 3.200 2.625 2.223 3.193 . 0 0 "[ . 1 . 2]" 1
11 1 1 VAL HA 1 2 ASP H . . 3.570 2.993 2.171 3.570 0.000 8 0 "[ . 1 . 2]" 1
12 1 1 VAL HA 1 2 ASP QB . . 4.800 4.729 3.969 5.438 0.638 20 3 "[ . 1 * . -+]" 1
13 1 1 VAL HB 1 1 VAL MG1 . . 2.130 2.114 2.085 2.129 . 0 0 "[ . 1 . 2]" 1
14 1 1 VAL HB 1 1 VAL QG . . 1.900 1.879 1.866 1.897 . 0 0 "[ . 1 . 2]" 1
15 1 1 VAL HB 1 1 VAL MG2 . . 2.130 2.105 2.086 2.130 . 0 0 "[ . 1 . 2]" 1
16 1 1 VAL HB 1 2 ASP H . . 4.290 3.016 2.056 4.052 . 0 0 "[ . 1 . 2]" 1
17 1 1 VAL MG1 1 1 VAL MG2 . . 2.100 2.024 1.926 2.091 . 0 0 "[ . 1 . 2]" 1
18 1 1 VAL QG 1 2 ASP H . . 3.260 2.739 1.921 3.475 0.215 12 0 "[ . 1 . 2]" 1
19 1 1 VAL QG 1 2 ASP HA . . 4.310 3.641 3.026 4.123 . 0 0 "[ . 1 . 2]" 1
20 1 1 VAL QG 1 2 ASP QB . . 4.680 3.723 2.398 4.903 0.223 12 0 "[ . 1 . 2]" 1
21 1 1 VAL MG1 1 2 ASP H . . 3.950 3.207 2.213 3.938 . 0 0 "[ . 1 . 2]" 1
22 1 1 VAL MG2 1 2 ASP H . . 3.950 3.414 1.927 4.005 0.055 12 0 "[ . 1 . 2]" 1
23 1 2 ASP H 1 2 ASP HA . . 2.950 2.922 2.783 2.948 . 0 0 "[ . 1 . 2]" 1
24 1 2 ASP H 1 2 ASP HB2 . . 4.050 3.032 2.323 3.804 . 0 0 "[ . 1 . 2]" 1
25 1 2 ASP H 1 2 ASP QB . . 3.440 2.653 2.234 3.139 . 0 0 "[ . 1 . 2]" 1
26 1 2 ASP H 1 2 ASP HB3 . . 4.050 3.196 2.486 3.844 . 0 0 "[ . 1 . 2]" 1
27 1 2 ASP H 1 3 ILE H . . 4.630 3.991 2.706 4.543 . 0 0 "[ . 1 . 2]" 1
28 1 2 ASP HA 1 2 ASP HB2 . . 3.020 2.686 2.431 3.026 0.006 20 0 "[ . 1 . 2]" 1
29 1 2 ASP HA 1 2 ASP QB . . 2.530 2.338 2.178 2.491 . 0 0 "[ . 1 . 2]" 1
30 1 2 ASP HA 1 2 ASP HB3 . . 3.020 2.668 2.356 3.026 0.006 8 0 "[ . 1 . 2]" 1
31 1 2 ASP HA 1 3 ILE H . . 3.570 2.332 2.141 2.839 . 0 0 "[ . 1 . 2]" 1
32 1 2 ASP HA 1 3 ILE HA . . 4.810 4.450 4.366 4.769 . 0 0 "[ . 1 . 2]" 1
33 1 2 ASP QB 1 3 ILE H . . 4.010 3.451 2.303 4.053 0.043 8 0 "[ . 1 . 2]" 1
34 1 2 ASP QB 1 3 ILE HA . . 4.700 4.429 3.991 4.933 0.233 16 0 "[ . 1 . 2]" 1
35 1 2 ASP HB2 1 3 ILE H . . 4.380 4.111 3.058 4.656 0.276 10 0 "[ . 1 . 2]" 1
36 1 2 ASP HB3 1 3 ILE H . . 4.380 3.887 2.325 4.654 0.274 2 0 "[ . 1 . 2]" 1
37 1 3 ILE H 1 3 ILE HA . . 2.950 2.920 2.769 2.948 . 0 0 "[ . 1 . 2]" 1
38 1 3 ILE H 1 3 ILE HB . . 3.790 3.711 3.604 3.796 0.006 17 0 "[ . 1 . 2]" 1
39 1 3 ILE H 1 3 ILE MD . . 4.950 3.792 3.602 3.919 . 0 0 "[ . 1 . 2]" 1
40 1 3 ILE H 1 3 ILE HG12 . . 4.610 2.399 2.063 3.093 . 0 0 "[ . 1 . 2]" 1
41 1 3 ILE H 1 3 ILE QG . . 4.200 2.110 1.930 2.245 . 0 0 "[ . 1 . 2]" 1
42 1 3 ILE H 1 3 ILE HG13 . . 4.610 2.503 1.950 2.966 . 0 0 "[ . 1 . 2]" 1
43 1 3 ILE H 1 3 ILE MG . . 4.010 2.806 2.442 3.155 . 0 0 "[ . 1 . 2]" 1
44 1 3 ILE H 1 4 HIS H . . 4.640 2.931 2.390 4.386 . 0 0 "[ . 1 . 2]" 1
45 1 3 ILE HA 1 3 ILE HB . . 3.020 2.491 2.443 2.536 . 0 0 "[ . 1 . 2]" 1
46 1 3 ILE HA 1 3 ILE MD . . 4.170 4.108 3.801 4.180 0.010 14 0 "[ . 1 . 2]" 1
47 1 3 ILE HA 1 3 ILE HG12 . . 3.740 3.852 3.711 4.164 0.424 15 0 "[ . 1 . 2]" 1
48 1 3 ILE HA 1 3 ILE QG . . 3.330 3.308 3.292 3.354 0.024 15 0 "[ . 1 . 2]" 1
49 1 3 ILE HA 1 3 ILE HG13 . . 3.740 3.612 3.521 3.699 . 0 0 "[ . 1 . 2]" 1
50 1 3 ILE HA 1 3 ILE MG . . 3.200 2.296 2.120 2.410 . 0 0 "[ . 1 . 2]" 1
51 1 3 ILE HA 1 4 HIS H . . 3.570 2.800 2.154 2.983 . 0 0 "[ . 1 . 2]" 1
52 1 3 ILE HA 1 4 HIS QB . . 5.000 4.580 4.129 4.859 . 0 0 "[ . 1 . 2]" 1
53 1 3 ILE HB 1 3 ILE MD . . 3.230 2.244 2.047 2.423 . 0 0 "[ . 1 . 2]" 1
54 1 3 ILE HB 1 3 ILE HG12 . . 2.910 2.974 2.760 3.026 0.116 7 0 "[ . 1 . 2]" 1
55 1 3 ILE HB 1 3 ILE QG . . 2.540 2.457 2.385 2.532 . 0 0 "[ . 1 . 2]" 1
56 1 3 ILE HB 1 3 ILE HG13 . . 2.910 2.634 2.496 2.929 0.019 15 0 "[ . 1 . 2]" 1
57 1 3 ILE HB 1 3 ILE MG . . 2.130 2.099 2.084 2.123 . 0 0 "[ . 1 . 2]" 1
58 1 3 ILE HB 1 4 HIS H . . 4.400 4.341 3.662 4.456 0.056 7 0 "[ . 1 . 2]" 1
59 1 3 ILE MD 1 3 ILE HG12 . . 2.120 2.097 2.071 2.118 . 0 0 "[ . 1 . 2]" 1
60 1 3 ILE MD 1 3 ILE QG . . 1.890 1.869 1.846 1.888 . 0 0 "[ . 1 . 2]" 1
61 1 3 ILE MD 1 3 ILE HG13 . . 2.120 2.099 2.074 2.120 . 0 0 "[ . 1 . 2]" 1
62 1 3 ILE MD 1 3 ILE MG . . 2.970 2.331 1.936 3.036 0.066 4 0 "[ . 1 . 2]" 1
63 1 3 ILE QG 1 3 ILE MG . . 2.310 2.151 1.926 2.273 . 0 0 "[ . 1 . 2]" 1
64 1 3 ILE QG 1 4 HIS H . . 4.850 3.737 3.482 4.415 . 0 0 "[ . 1 . 2]" 1
65 1 3 ILE HG12 1 3 ILE MG . . 3.190 2.193 1.963 2.326 . 0 0 "[ . 1 . 2]" 1
66 1 3 ILE HG13 1 3 ILE MG . . 3.190 3.122 2.794 3.189 . 0 0 "[ . 1 . 2]" 1
67 1 3 ILE MG 1 4 HIS H . . 4.340 4.292 3.969 4.363 0.023 19 0 "[ . 1 . 2]" 1
68 1 4 HIS H 1 4 HIS HA . . 2.950 2.873 2.766 2.947 . 0 0 "[ . 1 . 2]" 1
69 1 4 HIS H 1 4 HIS HB2 . . 3.420 2.842 2.204 3.355 . 0 0 "[ . 1 . 2]" 1
70 1 4 HIS H 1 4 HIS QB . . 3.250 2.560 2.142 2.945 . 0 0 "[ . 1 . 2]" 1
71 1 4 HIS H 1 4 HIS HB3 . . 3.420 2.971 2.522 3.304 . 0 0 "[ . 1 . 2]" 1
72 1 4 HIS H 1 4 HIS HD1 . . 5.710 4.944 4.722 5.155 . 0 0 "[ . 1 . 2]" 1
73 1 4 HIS H 1 4 HIS HD2 . . 6.040 5.402 4.620 5.926 . 0 0 "[ . 1 . 2]" 1
74 1 4 HIS H 1 4 HIS HE1 . . 7.510 7.138 6.959 7.298 . 0 0 "[ . 1 . 2]" 1
75 1 4 HIS H 1 5 VAL H . . 4.600 4.337 3.981 4.645 0.045 13 0 "[ . 1 . 2]" 1
76 1 4 HIS HA 1 4 HIS HB2 . . 3.010 2.597 2.438 2.648 . 0 0 "[ . 1 . 2]" 1
77 1 4 HIS HA 1 4 HIS QB . . 2.540 2.448 2.342 2.479 . 0 0 "[ . 1 . 2]" 1
78 1 4 HIS HA 1 4 HIS HB3 . . 3.010 3.001 2.987 3.026 0.016 7 0 "[ . 1 . 2]" 1
79 1 4 HIS HA 1 4 HIS HD1 . . 4.630 3.038 2.107 3.947 . 0 0 "[ . 1 . 2]" 1
80 1 4 HIS HA 1 4 HIS HD2 . . 4.420 4.057 3.204 4.861 0.441 7 0 "[ . 1 . 2]" 1
81 1 4 HIS HA 1 4 HIS HE1 . . 5.760 4.893 4.509 5.311 . 0 0 "[ . 1 . 2]" 1
82 1 4 HIS HA 1 5 VAL H . . 3.570 2.188 2.140 2.326 . 0 0 "[ . 1 . 2]" 1
83 1 4 HIS HA 1 5 VAL QG . . 4.650 3.343 3.159 3.412 . 0 0 "[ . 1 . 2]" 1
84 1 4 HIS QB 1 4 HIS HD1 . . 2.750 2.835 2.505 3.101 0.351 5 0 "[ . 1 . 2]" 1
85 1 4 HIS QB 1 4 HIS HD2 . . 3.200 2.664 2.624 2.773 . 0 0 "[ . 1 . 2]" 1
86 1 4 HIS QB 1 4 HIS HE1 . . 4.510 4.537 4.428 4.620 0.110 5 0 "[ . 1 . 2]" 1
87 1 4 HIS QB 1 5 VAL H . . 4.010 3.611 3.250 3.774 . 0 0 "[ . 1 . 2]" 1
88 1 4 HIS QB 1 5 VAL QG . . 4.720 4.194 3.827 4.356 . 0 0 "[ . 1 . 2]" 1
89 1 4 HIS HB2 1 4 HIS HD1 . . 3.810 3.701 3.191 3.814 0.004 9 0 "[ . 1 . 2]" 1
90 1 4 HIS HB2 1 4 HIS HD2 . . 3.970 2.830 2.691 3.409 . 0 0 "[ . 1 . 2]" 1
91 1 4 HIS HB2 1 4 HIS HE1 . . 5.340 5.287 5.031 5.345 0.005 9 0 "[ . 1 . 2]" 1
92 1 4 HIS HB2 1 5 VAL H . . 4.380 4.295 4.085 4.465 0.085 12 0 "[ . 1 . 2]" 1
93 1 4 HIS HB3 1 4 HIS HD1 . . 3.810 3.016 2.547 3.758 . 0 0 "[ . 1 . 2]" 1
94 1 4 HIS HB3 1 4 HIS HD2 . . 3.970 3.532 2.771 3.917 . 0 0 "[ . 1 . 2]" 1
95 1 4 HIS HB3 1 4 HIS HE1 . . 5.340 4.958 4.751 5.317 . 0 0 "[ . 1 . 2]" 1
96 1 4 HIS HB3 1 5 VAL H . . 4.380 3.893 3.413 4.167 . 0 0 "[ . 1 . 2]" 1
97 1 5 VAL H 1 5 VAL HA . . 2.940 2.844 2.826 2.948 0.008 2 0 "[ . 1 . 2]" 1
98 1 5 VAL H 1 5 VAL HB . . 3.810 3.641 3.607 3.830 0.020 4 0 "[ . 1 . 2]" 1
99 1 5 VAL H 1 5 VAL MG1 . . 4.000 2.281 1.996 2.958 . 0 0 "[ . 1 . 2]" 1
100 1 5 VAL H 1 5 VAL QG . . 2.960 1.934 1.834 2.031 . 0 0 "[ . 1 . 2]" 1
101 1 5 VAL H 1 5 VAL MG2 . . 4.000 2.130 2.000 2.205 . 0 0 "[ . 1 . 2]" 1
102 1 5 VAL H 1 6 TRP H . . 4.580 4.495 4.430 4.509 . 0 0 "[ . 1 . 2]" 1
103 1 5 VAL HA 1 5 VAL HB . . 3.020 2.422 2.411 2.506 . 0 0 "[ . 1 . 2]" 1
104 1 5 VAL HA 1 5 VAL MG1 . . 3.200 2.346 2.171 2.430 . 0 0 "[ . 1 . 2]" 1
105 1 5 VAL HA 1 5 VAL QG . . 2.330 2.290 2.137 2.360 0.030 9 0 "[ . 1 . 2]" 1
106 1 5 VAL HA 1 5 VAL MG2 . . 3.200 3.197 3.182 3.202 0.002 2 0 "[ . 1 . 2]" 1
107 1 5 VAL HA 1 6 TRP H . . 3.570 2.624 2.140 2.679 . 0 0 "[ . 1 . 2]" 1
108 1 5 VAL HB 1 5 VAL MG1 . . 2.130 2.107 2.084 2.129 . 0 0 "[ . 1 . 2]" 1
109 1 5 VAL HB 1 5 VAL QG . . 1.900 1.882 1.864 1.896 . 0 0 "[ . 1 . 2]" 1
110 1 5 VAL HB 1 5 VAL MG2 . . 2.130 2.118 2.085 2.130 . 0 0 "[ . 1 . 2]" 1
111 1 5 VAL HB 1 6 TRP H . . 4.460 2.060 1.938 3.444 . 0 0 "[ . 1 . 2]" 1
112 1 5 VAL MG1 1 5 VAL MG2 . . 2.100 2.052 1.923 2.094 . 0 0 "[ . 1 . 2]" 1
113 1 5 VAL QG 1 6 TRP H . . 3.550 2.703 2.594 3.578 0.028 5 0 "[ . 1 . 2]" 1
114 1 5 VAL QG 1 6 TRP HA . . 4.820 3.923 3.372 4.407 . 0 0 "[ . 1 . 2]" 1
115 1 5 VAL QG 1 6 TRP QB . . 4.530 3.843 3.639 4.709 0.179 5 0 "[ . 1 . 2]" 1
116 1 5 VAL MG1 1 6 TRP H . . 4.100 3.615 3.531 3.919 . 0 0 "[ . 1 . 2]" 1
117 1 5 VAL MG2 1 6 TRP H . . 4.100 2.816 2.661 4.133 0.033 5 0 "[ . 1 . 2]" 1
118 1 6 TRP H 1 6 TRP HA . . 2.950 2.873 2.809 2.937 . 0 0 "[ . 1 . 2]" 1
119 1 6 TRP H 1 6 TRP HB2 . . 4.030 2.281 2.131 2.954 . 0 0 "[ . 1 . 2]" 1
120 1 6 TRP H 1 6 TRP QB . . 3.360 2.225 2.111 2.689 . 0 0 "[ . 1 . 2]" 1
121 1 6 TRP H 1 6 TRP HB3 . . 4.030 3.338 2.912 3.509 . 0 0 "[ . 1 . 2]" 1
122 1 6 TRP H 1 6 TRP HD1 . . 5.930 5.296 5.216 5.373 . 0 0 "[ . 1 . 2]" 1
123 1 6 TRP H 1 6 TRP HE1 . . 7.540 6.615 6.251 7.344 . 0 0 "[ . 1 . 2]" 1
124 1 6 TRP H 1 6 TRP HE3 . . 5.850 2.706 1.952 4.835 . 0 0 "[ . 1 . 2]" 1
125 1 6 TRP H 1 6 TRP HZ2 . . 8.740 7.170 6.554 8.617 . 0 0 "[ . 1 . 2]" 1
126 1 6 TRP H 1 6 TRP HZ3 . . 7.780 5.075 4.281 7.248 . 0 0 "[ . 1 . 2]" 1
127 1 6 TRP H 1 7 ASP H . . 4.630 4.509 4.014 4.621 . 0 0 "[ . 1 . 2]" 1
128 1 6 TRP HA 1 6 TRP HB2 . . 3.020 2.889 2.654 2.986 . 0 0 "[ . 1 . 2]" 1
129 1 6 TRP HA 1 6 TRP QB . . 2.540 2.491 2.479 2.518 . 0 0 "[ . 1 . 2]" 1
130 1 6 TRP HA 1 6 TRP HB3 . . 3.020 2.759 2.649 2.985 . 0 0 "[ . 1 . 2]" 1
131 1 6 TRP HA 1 6 TRP HD1 . . 4.520 3.715 3.594 3.825 . 0 0 "[ . 1 . 2]" 1
132 1 6 TRP HA 1 6 TRP HE1 . . 6.380 5.073 5.016 5.125 . 0 0 "[ . 1 . 2]" 1
133 1 6 TRP HA 1 6 TRP HE3 . . 4.970 3.552 3.368 3.720 . 0 0 "[ . 1 . 2]" 1
134 1 6 TRP HA 1 6 TRP HH2 . . 8.270 6.573 6.439 6.686 . 0 0 "[ . 1 . 2]" 1
135 1 6 TRP HA 1 6 TRP HZ2 . . 7.770 6.162 6.089 6.217 . 0 0 "[ . 1 . 2]" 1
136 1 6 TRP HA 1 6 TRP HZ3 . . 7.030 5.549 5.367 5.712 . 0 0 "[ . 1 . 2]" 1
137 1 6 TRP HA 1 7 ASP H . . 3.570 2.203 2.140 2.260 . 0 0 "[ . 1 . 2]" 1
138 1 6 TRP QB 1 6 TRP HD1 . . 3.000 2.550 2.509 2.646 . 0 0 "[ . 1 . 2]" 1
139 1 6 TRP QB 1 6 TRP HE1 . . 4.540 4.413 4.396 4.447 . 0 0 "[ . 1 . 2]" 1
140 1 6 TRP QB 1 6 TRP HE3 . . 3.070 2.703 2.507 2.818 . 0 0 "[ . 1 . 2]" 1
141 1 6 TRP QB 1 6 TRP HH2 . . 6.160 6.009 5.924 6.057 . 0 0 "[ . 1 . 2]" 1
142 1 6 TRP QB 1 6 TRP HZ2 . . 5.680 5.638 5.610 5.653 . 0 0 "[ . 1 . 2]" 1
143 1 6 TRP QB 1 6 TRP HZ3 . . 5.170 4.902 4.759 4.985 . 0 0 "[ . 1 . 2]" 1
144 1 6 TRP QB 1 7 ASP H . . 4.010 3.231 2.857 3.868 . 0 0 "[ . 1 . 2]" 1
145 1 6 TRP HB2 1 6 TRP HD1 . . 3.860 3.728 3.661 3.834 . 0 0 "[ . 1 . 2]" 1
146 1 6 TRP HB2 1 6 TRP HE1 . . 5.270 5.205 5.176 5.253 . 0 0 "[ . 1 . 2]" 1
147 1 6 TRP HB2 1 6 TRP HE3 . . 4.220 2.738 2.530 2.862 . 0 0 "[ . 1 . 2]" 1
148 1 6 TRP HB2 1 6 TRP HH2 . . 7.320 6.399 6.293 6.464 . 0 0 "[ . 1 . 2]" 1
149 1 6 TRP HB2 1 6 TRP HZ2 . . 6.510 6.185 6.149 6.207 . 0 0 "[ . 1 . 2]" 1
150 1 6 TRP HB2 1 6 TRP HZ3 . . 6.440 5.090 4.923 5.191 . 0 0 "[ . 1 . 2]" 1
151 1 6 TRP HB2 1 7 ASP H . . 4.370 4.309 4.141 4.567 0.197 17 0 "[ . 1 . 2]" 1
152 1 6 TRP HB3 1 6 TRP HD1 . . 3.860 2.597 2.556 2.697 . 0 0 "[ . 1 . 2]" 1
153 1 6 TRP HB3 1 6 TRP HE1 . . 5.270 4.767 4.754 4.801 . 0 0 "[ . 1 . 2]" 1
154 1 6 TRP HB3 1 6 TRP HE3 . . 4.220 4.175 4.086 4.211 . 0 0 "[ . 1 . 2]" 1
155 1 6 TRP HB3 1 6 TRP HH2 . . 7.320 7.287 7.224 7.312 . 0 0 "[ . 1 . 2]" 1
156 1 6 TRP HB3 1 6 TRP HZ2 . . 6.510 6.498 6.475 6.507 . 0 0 "[ . 1 . 2]" 1
157 1 6 TRP HB3 1 6 TRP HZ3 . . 6.440 6.402 6.313 6.436 . 0 0 "[ . 1 . 2]" 1
158 1 6 TRP HB3 1 7 ASP H . . 4.370 3.356 2.912 4.176 . 0 0 "[ . 1 . 2]" 1
159 1 6 TRP HH2 1 6 TRP HZ3 . . 2.440 2.441 2.441 2.442 0.002 4 0 "[ . 1 . 2]" 1
160 1 7 ASP H 1 7 ASP HA . . 2.950 2.794 2.275 2.943 . 0 0 "[ . 1 . 2]" 1
161 1 7 ASP H 1 7 ASP HB2 . . 4.060 2.767 2.212 3.713 . 0 0 "[ . 1 . 2]" 1
162 1 7 ASP H 1 7 ASP QB . . 3.400 2.489 2.148 2.962 . 0 0 "[ . 1 . 2]" 1
163 1 7 ASP H 1 7 ASP HB3 . . 4.060 3.190 2.676 3.809 . 0 0 "[ . 1 . 2]" 1
164 1 7 ASP H 1 8 GLY H . . 4.650 3.428 1.947 4.581 . 0 0 "[ . 1 . 2]" 1
165 1 7 ASP HA 1 7 ASP HB2 . . 3.020 2.740 2.447 3.026 0.006 4 0 "[ . 1 . 2]" 1
166 1 7 ASP HA 1 7 ASP QB . . 2.520 2.364 2.175 2.479 . 0 0 "[ . 1 . 2]" 1
167 1 7 ASP HA 1 7 ASP HB3 . . 3.020 2.667 2.338 3.024 0.004 5 0 "[ . 1 . 2]" 1
168 1 7 ASP HA 1 8 GLY H . . 3.570 2.781 2.143 3.509 . 0 0 "[ . 1 . 2]" 1
169 1 7 ASP HA 1 8 GLY HA2 . . 4.820 4.733 4.364 5.192 0.372 19 0 "[ . 1 . 2]" 1
170 1 7 ASP HA 1 8 GLY QA . . 4.420 4.051 3.891 4.259 . 0 0 "[ . 1 . 2]" 1
171 1 7 ASP HA 1 8 GLY HA3 . . 4.820 4.423 4.331 4.524 . 0 0 "[ . 1 . 2]" 1
172 1 7 ASP QB 1 8 GLY H . . 4.030 3.485 2.721 4.051 0.021 20 0 "[ . 1 . 2]" 1
173 1 7 ASP QB 1 8 GLY QA . . 4.530 4.118 3.752 4.461 . 0 0 "[ . 1 . 2]" 1
174 1 7 ASP HB2 1 8 GLY H . . 4.650 4.060 2.860 4.607 . 0 0 "[ . 1 . 2]" 1
175 1 7 ASP HB3 1 8 GLY H . . 4.650 3.937 2.782 4.638 . 0 0 "[ . 1 . 2]" 1
176 1 8 GLY H 1 8 GLY HA2 . . 2.900 2.377 2.317 2.435 . 0 0 "[ . 1 . 2]" 1
177 1 8 GLY H 1 8 GLY QA . . 2.500 2.279 2.226 2.326 . 0 0 "[ . 1 . 2]" 1
178 1 8 GLY H 1 8 GLY HA3 . . 2.900 2.926 2.881 2.953 0.053 4 0 "[ . 1 . 2]" 1
179 1 8 GLY H 1 9 VAL H . . 4.610 2.306 2.015 2.662 . 0 0 "[ . 1 . 2]" 1
180 1 8 GLY QA 1 9 VAL H . . 2.870 2.863 2.844 2.885 0.015 19 0 "[ . 1 . 2]" 1
181 1 8 GLY QA 1 9 VAL HA . . 4.500 4.021 4.004 4.058 . 0 0 "[ . 1 . 2]" 1
182 1 8 GLY QA 1 9 VAL QG . . 4.020 3.508 3.217 3.753 . 0 0 "[ . 1 . 2]" 1
183 1 8 GLY HA2 1 9 VAL H . . 3.560 3.137 3.023 3.411 . 0 0 "[ . 1 . 2]" 1
184 1 8 GLY HA2 1 9 VAL HA . . 4.850 4.525 4.398 4.614 . 0 0 "[ . 1 . 2]" 1
185 1 8 GLY HA2 1 9 VAL QG . . 4.680 4.254 4.072 4.533 . 0 0 "[ . 1 . 2]" 1
186 1 8 GLY HA3 1 9 VAL H . . 3.560 3.365 3.112 3.462 . 0 0 "[ . 1 . 2]" 1
187 1 8 GLY HA3 1 9 VAL HA . . 4.850 4.507 4.419 4.628 . 0 0 "[ . 1 . 2]" 1
188 1 8 GLY HA3 1 9 VAL QG . . 4.680 3.749 3.369 4.051 . 0 0 "[ . 1 . 2]" 1
189 1 9 VAL H 1 9 VAL HA . . 2.950 2.937 2.915 2.949 . 0 0 "[ . 1 . 2]" 1
190 1 9 VAL H 1 9 VAL HB . . 3.850 3.139 2.509 3.726 . 0 0 "[ . 1 . 2]" 1
191 1 9 VAL H 1 9 VAL MG1 . . 4.020 3.367 2.450 3.947 . 0 0 "[ . 1 . 2]" 1
192 1 9 VAL H 1 9 VAL QG . . 2.800 2.335 1.874 2.887 0.087 9 0 "[ . 1 . 2]" 1
193 1 9 VAL H 1 9 VAL MG2 . . 4.020 2.386 1.922 2.968 . 0 0 "[ . 1 . 2]" 1
194 1 9 VAL HA 1 9 VAL HB . . 3.020 2.780 2.451 3.022 0.002 3 0 "[ . 1 . 2]" 1
195 1 9 VAL HA 1 9 VAL MG1 . . 3.200 2.313 2.197 2.400 . 0 0 "[ . 1 . 2]" 1
196 1 9 VAL HA 1 9 VAL QG . . 2.340 2.162 2.049 2.334 . 0 0 "[ . 1 . 2]" 1
197 1 9 VAL HA 1 9 VAL MG2 . . 3.200 2.737 2.305 3.202 0.002 8 0 "[ . 1 . 2]" 1
198 1 9 VAL HB 1 9 VAL MG1 . . 2.130 2.108 2.085 2.129 . 0 0 "[ . 1 . 2]" 1
199 1 9 VAL HB 1 9 VAL QG . . 1.900 1.877 1.864 1.893 . 0 0 "[ . 1 . 2]" 1
200 1 9 VAL HB 1 9 VAL MG2 . . 2.130 2.106 2.085 2.130 . 0 0 "[ . 1 . 2]" 1
201 1 9 VAL MG1 1 9 VAL MG2 . . 2.090 2.015 1.912 2.077 . 0 0 "[ . 1 . 2]" 1
stop_
save_