NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
653500 |
6uxs   |
30683 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6uxs
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 168
_Distance_constraint_stats_list.Viol_count 710
_Distance_constraint_stats_list.Viol_total 13526.010
_Distance_constraint_stats_list.Viol_max 3.495
_Distance_constraint_stats_list.Viol_rms 0.5494
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2013
_Distance_constraint_stats_list.Viol_average_violations_only 0.9525
_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 TRP 286.769 2.837 14 20 [**-**********+******]
1 3 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 THR 29.593 1.452 16 20 [******-********+****]
1 5 ILE 203.555 3.495 15 20 [*********-****+*****]
1 7 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 THR 36.575 1.452 16 20 [***************+***-]
1 10 TRP 275.313 2.499 8 20 [*******+*-**********]
1 11 ARG 148.238 1.337 20 20 [**-****************+]
1 12 THR 287.221 3.495 15 20 [*-************+*****]
1 14 GLN 8.910 0.930 14 10 "[** ** * - *+. ** 2]"
1 15 CYS 9.154 0.930 14 10 "[** ** * - *+. ** 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 2 TRP H 1 2 TRP QB . . 3.590 2.608 2.605 2.613 . 0 0 "[ . 1 . 2]" 1
2 1 2 TRP H 1 2 TRP HD1 . . 3.330 3.761 3.748 3.776 0.446 16 0 "[ . 1 . 2]" 1
3 1 2 TRP H 1 2 TRP HE3 . . 4.250 3.807 3.799 3.817 . 0 0 "[ . 1 . 2]" 1
4 1 2 TRP H 1 3 LYS H . . 4.750 4.423 4.417 4.425 . 0 0 "[ . 1 . 2]" 1
5 1 2 TRP H 1 9 THR MG . . 5.360 5.301 5.261 5.311 . 0 0 "[ . 1 . 2]" 1
6 1 2 TRP H 1 11 ARG HA . . 5.500 5.501 5.500 5.503 0.003 9 0 "[ . 1 . 2]" 1
7 1 2 TRP H 1 15 CYS HA . . 5.500 5.047 5.018 5.095 . 0 0 "[ . 1 . 2]" 1
8 1 2 TRP H 1 15 CYS QB . . 4.070 3.135 3.077 3.260 . 0 0 "[ . 1 . 2]" 1
9 1 2 TRP QB 1 2 TRP HE3 . . 3.140 2.383 2.382 2.385 . 0 0 "[ . 1 . 2]" 1
10 1 2 TRP QB 1 2 TRP HZ3 . . 5.410 4.634 4.633 4.635 . 0 0 "[ . 1 . 2]" 1
11 1 2 TRP QB 1 3 LYS H . . 3.810 1.995 1.994 1.997 . 0 0 "[ . 1 . 2]" 1
12 1 2 TRP QB 1 9 THR MG . . 3.580 3.439 3.434 3.440 . 0 0 "[ . 1 . 2]" 1
13 1 2 TRP QB 1 11 ARG HA . . 4.640 2.777 2.751 2.798 . 0 0 "[ . 1 . 2]" 1
14 1 2 TRP QB 1 12 THR H . . 3.970 2.839 2.817 2.854 . 0 0 "[ . 1 . 2]" 1
15 1 2 TRP QB 1 12 THR HG1 . . 3.750 6.306 5.950 6.587 2.837 14 20 [**-**********+******] 1
16 1 2 TRP HD1 1 3 LYS H . . 4.990 4.602 4.599 4.608 . 0 0 "[ . 1 . 2]" 1
17 1 2 TRP HD1 1 11 ARG HA . . 4.540 3.766 3.757 3.770 . 0 0 "[ . 1 . 2]" 1
18 1 2 TRP HD1 1 11 ARG QB . . 5.500 5.301 5.289 5.309 . 0 0 "[ . 1 . 2]" 1
19 1 2 TRP HD1 1 12 THR H . . 5.500 3.268 3.250 3.293 . 0 0 "[ . 1 . 2]" 1
20 1 2 TRP HD1 1 12 THR HG1 . . 4.970 6.561 5.803 7.057 2.087 20 20 [*-*****************+] 1
21 1 2 TRP HD1 1 15 CYS QB . . 3.110 3.101 3.058 3.189 0.079 16 0 "[ . 1 . 2]" 1
22 1 2 TRP HE1 1 11 ARG QD . . 4.340 3.873 3.640 4.416 0.076 11 0 "[ . 1 . 2]" 1
23 1 2 TRP HE1 1 11 ARG HG2 . . 4.940 2.695 2.688 2.704 . 0 0 "[ . 1 . 2]" 1
24 1 2 TRP HE1 1 15 CYS HB2 . . 4.850 2.837 2.812 2.864 . 0 0 "[ . 1 . 2]" 1
25 1 2 TRP HE1 1 15 CYS QB . . 4.260 2.784 2.768 2.803 . 0 0 "[ . 1 . 2]" 1
26 1 2 TRP HE1 1 15 CYS HB3 . . 4.850 4.039 3.995 4.125 . 0 0 "[ . 1 . 2]" 1
27 1 2 TRP HE3 1 9 THR HB . . 4.420 4.858 4.845 4.880 0.460 19 0 "[ . 1 . 2]" 1
28 1 2 TRP HE3 1 9 THR MG . . 2.890 2.405 2.360 2.417 . 0 0 "[ . 1 . 2]" 1
29 1 2 TRP HE3 1 10 TRP H . . 4.790 4.087 4.051 4.105 . 0 0 "[ . 1 . 2]" 1
30 1 2 TRP HE3 1 11 ARG H . . 4.670 3.930 3.905 3.944 . 0 0 "[ . 1 . 2]" 1
31 1 2 TRP HE3 1 11 ARG HA . . 4.010 3.799 3.784 3.810 . 0 0 "[ . 1 . 2]" 1
32 1 2 TRP HE3 1 11 ARG QB . . 5.500 4.076 4.046 4.096 . 0 0 "[ . 1 . 2]" 1
33 1 2 TRP HE3 1 11 ARG QD . . 5.340 6.313 6.286 6.352 1.012 2 20 [*+******-***********] 1
34 1 2 TRP HE3 1 11 ARG HG2 . . 5.120 4.872 4.852 4.887 . 0 0 "[ . 1 . 2]" 1
35 1 2 TRP HE3 1 12 THR H . . 5.500 5.501 5.495 5.505 0.005 13 0 "[ . 1 . 2]" 1
36 1 2 TRP HH2 1 11 ARG H . . 5.370 6.495 6.478 6.505 1.135 16 20 [***************+**-*] 1
37 1 2 TRP HH2 1 11 ARG QB . . 5.500 4.076 4.062 4.082 . 0 0 "[ . 1 . 2]" 1
38 1 2 TRP HH2 1 11 ARG QD . . 4.270 5.494 5.211 5.607 1.337 20 20 [*-*****************+] 1
39 1 2 TRP HH2 1 11 ARG HG3 . . 5.500 3.546 3.537 3.558 . 0 0 "[ . 1 . 2]" 1
40 1 2 TRP HZ2 1 11 ARG H . . 5.380 6.672 6.656 6.692 1.312 16 20 [************-**+****] 1
41 1 2 TRP HZ2 1 11 ARG HA . . 5.080 4.950 4.930 4.976 . 0 0 "[ . 1 . 2]" 1
42 1 2 TRP HZ2 1 11 ARG QB . . 5.500 4.161 4.146 4.171 . 0 0 "[ . 1 . 2]" 1
43 1 2 TRP HZ2 1 11 ARG QD . . 3.730 4.231 3.911 4.501 0.771 15 9 "[ - . * 1*** + ** *]" 1
44 1 2 TRP HZ2 1 11 ARG HG2 . . 4.680 3.347 3.328 3.372 . 0 0 "[ . 1 . 2]" 1
45 1 2 TRP HZ2 1 11 ARG HG3 . . 4.500 2.648 2.640 2.660 . 0 0 "[ . 1 . 2]" 1
46 1 2 TRP HZ3 1 9 THR HB . . 4.790 4.791 4.790 4.793 0.003 17 0 "[ . 1 . 2]" 1
47 1 2 TRP HZ3 1 9 THR MG . . 3.330 2.607 2.583 2.679 . 0 0 "[ . 1 . 2]" 1
48 1 2 TRP HZ3 1 10 TRP QB . . 5.500 7.695 7.667 7.707 2.207 2 20 [*+****************-*] 1
49 1 2 TRP HZ3 1 11 ARG H . . 4.310 5.287 5.267 5.294 0.984 12 20 [***********+******-*] 1
50 1 2 TRP HZ3 1 11 ARG HA . . 5.060 5.063 5.061 5.065 0.005 10 0 "[ . 1 . 2]" 1
51 1 2 TRP HZ3 1 11 ARG QD . . 5.380 6.389 6.227 6.444 1.064 5 20 [*-**+***************] 1
52 1 3 LYS H 1 3 LYS QB . . 3.500 2.348 2.342 2.355 . 0 0 "[ . 1 . 2]" 1
53 1 3 LYS H 1 4 THR H . . 5.060 4.561 4.559 4.563 . 0 0 "[ . 1 . 2]" 1
54 1 3 LYS H 1 12 THR H . . 5.090 4.279 4.246 4.306 . 0 0 "[ . 1 . 2]" 1
55 1 3 LYS HA 1 3 LYS QD . . 4.720 3.689 3.340 4.005 . 0 0 "[ . 1 . 2]" 1
56 1 3 LYS HA 1 4 THR H . . 2.780 2.272 2.267 2.278 . 0 0 "[ . 1 . 2]" 1
57 1 3 LYS HA 1 4 THR HB . . 5.300 4.679 4.626 4.711 . 0 0 "[ . 1 . 2]" 1
58 1 3 LYS QB 1 4 THR H . . 4.320 3.483 3.475 3.491 . 0 0 "[ . 1 . 2]" 1
59 1 3 LYS QE 1 3 LYS QG . . 3.380 2.133 2.023 2.329 . 0 0 "[ . 1 . 2]" 1
60 1 3 LYS QE 1 5 ILE MD . . 4.070 2.211 1.863 2.745 . 0 0 "[ . 1 . 2]" 1
61 1 3 LYS QE 1 5 ILE QG . . 3.950 2.803 2.611 3.155 . 0 0 "[ . 1 . 2]" 1
62 1 3 LYS QG 1 4 THR H . . 3.910 2.095 1.933 2.256 . 0 0 "[ . 1 . 2]" 1
63 1 3 LYS HG2 1 4 THR H . . 4.630 2.883 2.500 3.277 . 0 0 "[ . 1 . 2]" 1
64 1 3 LYS HG3 1 4 THR H . . 4.630 2.221 1.949 2.536 . 0 0 "[ . 1 . 2]" 1
65 1 4 THR H 1 4 THR HB . . 3.330 2.807 2.771 2.831 . 0 0 "[ . 1 . 2]" 1
66 1 4 THR H 1 4 THR HG1 . . 3.590 3.512 2.842 4.171 0.581 7 1 "[ . + 1 . 2]" 1
67 1 4 THR H 1 5 ILE H . . 5.440 4.256 4.246 4.265 . 0 0 "[ . 1 . 2]" 1
68 1 4 THR HA 1 4 THR MG . . 3.400 2.274 2.184 2.378 . 0 0 "[ . 1 . 2]" 1
69 1 4 THR HA 1 5 ILE H . . 3.230 2.145 2.143 2.147 . 0 0 "[ . 1 . 2]" 1
70 1 4 THR HA 1 5 ILE QG . . 4.710 3.583 3.556 3.595 . 0 0 "[ . 1 . 2]" 1
71 1 4 THR HA 1 9 THR MG . . 5.050 4.588 4.513 4.615 . 0 0 "[ . 1 . 2]" 1
72 1 4 THR HB 1 5 ILE H . . 4.460 4.155 4.129 4.190 . 0 0 "[ . 1 . 2]" 1
73 1 4 THR MG 1 5 ILE H . . 3.440 2.662 2.480 2.775 . 0 0 "[ . 1 . 2]" 1
74 1 4 THR MG 1 5 ILE HA . . 4.540 3.616 3.493 3.753 . 0 0 "[ . 1 . 2]" 1
75 1 4 THR MG 1 7 GLY H . . 3.810 3.164 3.073 3.282 . 0 0 "[ . 1 . 2]" 1
76 1 4 THR MG 1 7 GLY HA2 . . 4.560 2.982 2.960 3.003 . 0 0 "[ . 1 . 2]" 1
77 1 4 THR MG 1 7 GLY QA . . 3.690 2.935 2.914 2.956 . 0 0 "[ . 1 . 2]" 1
78 1 4 THR MG 1 7 GLY HA3 . . 4.560 4.385 4.360 4.415 . 0 0 "[ . 1 . 2]" 1
79 1 4 THR MG 1 9 THR HA . . 4.430 4.391 4.281 4.431 0.001 16 0 "[ . 1 . 2]" 1
80 1 4 THR MG 1 9 THR HB . . 5.050 6.438 6.353 6.502 1.452 16 20 [***************+***-] 1
81 1 5 ILE H 1 5 ILE HB . . 3.760 2.929 2.925 2.934 . 0 0 "[ . 1 . 2]" 1
82 1 5 ILE H 1 5 ILE MD . . 4.970 4.283 4.241 4.304 . 0 0 "[ . 1 . 2]" 1
83 1 5 ILE H 1 5 ILE HG12 . . 4.300 4.014 3.996 4.037 . 0 0 "[ . 1 . 2]" 1
84 1 5 ILE H 1 5 ILE QG . . 3.770 2.921 2.881 2.940 . 0 0 "[ . 1 . 2]" 1
85 1 5 ILE H 1 5 ILE HG13 . . 4.300 3.000 2.952 3.022 . 0 0 "[ . 1 . 2]" 1
86 1 5 ILE H 1 5 ILE MG . . 3.990 3.962 3.960 3.965 . 0 0 "[ . 1 . 2]" 1
87 1 5 ILE H 1 9 THR HA . . 4.850 4.852 4.851 4.854 0.004 9 0 "[ . 1 . 2]" 1
88 1 5 ILE H 1 10 TRP HE3 . . 5.500 5.204 5.194 5.212 . 0 0 "[ . 1 . 2]" 1
89 1 5 ILE H 1 10 TRP HH2 . . 5.140 2.159 2.142 2.178 . 0 0 "[ . 1 . 2]" 1
90 1 5 ILE H 1 10 TRP HZ3 . . 4.620 3.263 3.245 3.274 . 0 0 "[ . 1 . 2]" 1
91 1 5 ILE HA 1 5 ILE MD . . 3.600 3.850 3.842 3.869 0.269 14 0 "[ . 1 . 2]" 1
92 1 5 ILE HA 1 5 ILE HG12 . . 4.010 2.585 2.571 2.618 . 0 0 "[ . 1 . 2]" 1
93 1 5 ILE HA 1 5 ILE QG . . 3.450 2.469 2.460 2.491 . 0 0 "[ . 1 . 2]" 1
94 1 5 ILE HA 1 5 ILE HG13 . . 4.010 3.130 3.113 3.145 . 0 0 "[ . 1 . 2]" 1
95 1 5 ILE HA 1 5 ILE MG . . 3.190 2.288 2.276 2.301 . 0 0 "[ . 1 . 2]" 1
96 1 5 ILE HA 1 7 GLY H . . 5.350 3.686 3.655 3.708 . 0 0 "[ . 1 . 2]" 1
97 1 5 ILE HB 1 5 ILE MD . . 3.420 2.375 2.334 2.408 . 0 0 "[ . 1 . 2]" 1
98 1 5 ILE HB 1 10 TRP HH2 . . 3.610 2.006 2.000 2.020 . 0 0 "[ . 1 . 2]" 1
99 1 5 ILE HB 1 10 TRP HZ3 . . 3.740 3.208 3.170 3.236 . 0 0 "[ . 1 . 2]" 1
100 1 5 ILE MD 1 10 TRP HD1 . . 4.700 7.148 7.056 7.199 2.499 8 20 [*******+*****-******] 1
101 1 5 ILE MD 1 10 TRP HE1 . . 5.000 5.350 5.235 5.417 0.417 9 0 "[ . 1 . 2]" 1
102 1 5 ILE MD 1 10 TRP HH2 . . 3.760 2.994 2.879 3.054 . 0 0 "[ . 1 . 2]" 1
103 1 5 ILE MD 1 10 TRP HZ2 . . 4.300 3.297 3.165 3.401 . 0 0 "[ . 1 . 2]" 1
104 1 5 ILE MD 1 10 TRP HZ3 . . 4.380 4.545 4.430 4.617 0.237 3 0 "[ . 1 . 2]" 1
105 1 5 ILE QG 1 10 TRP HE1 . . 4.580 5.484 5.452 5.528 0.948 13 20 [*********-**+*******] 1
106 1 5 ILE QG 1 10 TRP HH2 . . 3.840 2.193 2.171 2.202 . 0 0 "[ . 1 . 2]" 1
107 1 5 ILE QG 1 12 THR MG . . 3.440 6.912 6.886 6.935 3.495 15 20 [*********-****+*****] 1
108 1 5 ILE HG12 1 5 ILE MG . . 3.350 2.326 2.283 2.346 . 0 0 "[ . 1 . 2]" 1
109 1 5 ILE HG13 1 5 ILE MG . . 3.350 3.186 3.186 3.188 . 0 0 "[ . 1 . 2]" 1
110 1 5 ILE MG 1 10 TRP HE1 . . 5.500 7.496 7.486 7.516 2.016 13 20 [*********-**+*******] 1
111 1 5 ILE MG 1 10 TRP HH2 . . 3.930 3.705 3.702 3.711 . 0 0 "[ . 1 . 2]" 1
112 1 5 ILE MG 1 10 TRP HZ2 . . 4.660 5.251 5.236 5.274 0.614 13 20 [*********-**+*******] 1
113 1 5 ILE MG 1 10 TRP HZ3 . . 5.060 4.512 4.481 4.551 . 0 0 "[ . 1 . 2]" 1
114 1 9 THR H 1 9 THR HB . . 3.650 3.153 3.095 3.174 . 0 0 "[ . 1 . 2]" 1
115 1 9 THR H 1 9 THR HG1 . . 4.830 2.787 2.056 3.462 . 0 0 "[ . 1 . 2]" 1
116 1 9 THR H 1 9 THR MG . . 4.520 3.753 3.715 3.790 . 0 0 "[ . 1 . 2]" 1
117 1 9 THR HA 1 9 THR MG . . 3.700 2.064 1.962 2.161 . 0 0 "[ . 1 . 2]" 1
118 1 9 THR HA 1 10 TRP HE3 . . 4.180 3.879 3.870 3.885 . 0 0 "[ . 1 . 2]" 1
119 1 9 THR HB 1 10 TRP H . . 5.500 2.389 2.365 2.447 . 0 0 "[ . 1 . 2]" 1
120 1 9 THR HB 1 10 TRP HE3 . . 5.500 5.390 5.384 5.397 . 0 0 "[ . 1 . 2]" 1
121 1 9 THR MG 1 10 TRP H . . 4.740 2.092 1.935 2.150 . 0 0 "[ . 1 . 2]" 1
122 1 9 THR MG 1 10 TRP QB . . 5.500 4.729 4.695 4.745 . 0 0 "[ . 1 . 2]" 1
123 1 9 THR MG 1 10 TRP HE3 . . 5.330 5.176 5.160 5.197 . 0 0 "[ . 1 . 2]" 1
124 1 9 THR MG 1 11 ARG HA . . 5.500 4.154 4.040 4.187 . 0 0 "[ . 1 . 2]" 1
125 1 10 TRP H 1 10 TRP HD1 . . 4.530 3.889 3.884 3.893 . 0 0 "[ . 1 . 2]" 1
126 1 10 TRP H 1 10 TRP HE3 . . 4.190 4.525 4.517 4.531 0.341 13 0 "[ . 1 . 2]" 1
127 1 10 TRP QB 1 10 TRP HD1 . . 3.100 2.745 2.743 2.747 . 0 0 "[ . 1 . 2]" 1
128 1 10 TRP QB 1 10 TRP HE1 . . 4.860 4.476 4.474 4.477 . 0 0 "[ . 1 . 2]" 1
129 1 10 TRP QB 1 10 TRP HE3 . . 3.220 2.419 2.418 2.420 . 0 0 "[ . 1 . 2]" 1
130 1 10 TRP QB 1 10 TRP HZ3 . . 5.500 4.690 4.689 4.691 . 0 0 "[ . 1 . 2]" 1
131 1 10 TRP QB 1 11 ARG H . . 3.470 3.404 3.402 3.405 . 0 0 "[ . 1 . 2]" 1
132 1 10 TRP QB 1 12 THR MG . . 4.840 5.092 5.078 5.113 0.273 9 0 "[ . 1 . 2]" 1
133 1 10 TRP HD1 1 11 ARG H . . 4.360 2.428 2.423 2.432 . 0 0 "[ . 1 . 2]" 1
134 1 10 TRP HD1 1 11 ARG QB . . 4.760 4.351 4.349 4.354 . 0 0 "[ . 1 . 2]" 1
135 1 10 TRP HD1 1 12 THR H . . 5.500 3.107 3.097 3.114 . 0 0 "[ . 1 . 2]" 1
136 1 10 TRP HD1 1 12 THR HA . . 3.970 3.943 3.933 3.947 . 0 0 "[ . 1 . 2]" 1
137 1 10 TRP HD1 1 12 THR MG . . 3.740 3.024 3.009 3.047 . 0 0 "[ . 1 . 2]" 1
138 1 10 TRP HE1 1 12 THR HA . . 4.170 5.707 5.701 5.710 1.540 12 20 [********-**+********] 1
139 1 10 TRP HE1 1 12 THR MG . . 3.610 2.889 2.872 2.916 . 0 0 "[ . 1 . 2]" 1
140 1 10 TRP HH2 1 12 THR MG . . 5.280 7.049 7.029 7.082 1.802 9 20 [********+***-*******] 1
141 1 10 TRP HZ2 1 12 THR MG . . 3.870 5.095 5.076 5.126 1.256 9 20 [*-******+***********] 1
142 1 11 ARG H 1 11 ARG QB . . 3.350 2.965 2.964 2.966 . 0 0 "[ . 1 . 2]" 1
143 1 11 ARG H 1 11 ARG QD . . 4.690 4.989 4.957 5.110 0.420 6 0 "[ . 1 . 2]" 1
144 1 11 ARG H 1 12 THR H . . 4.710 3.631 3.627 3.634 . 0 0 "[ . 1 . 2]" 1
145 1 11 ARG HA 1 11 ARG QD . . 4.100 3.573 3.554 3.685 . 0 0 "[ . 1 . 2]" 1
146 1 11 ARG HA 1 11 ARG HG2 . . 3.860 2.300 2.297 2.302 . 0 0 "[ . 1 . 2]" 1
147 1 11 ARG HA 1 11 ARG HG3 . . 3.710 3.397 3.395 3.402 . 0 0 "[ . 1 . 2]" 1
148 1 11 ARG HA 1 12 THR H . . 3.000 2.157 2.156 2.158 . 0 0 "[ . 1 . 2]" 1
149 1 11 ARG HA 1 12 THR HA . . 5.300 4.403 4.402 4.404 . 0 0 "[ . 1 . 2]" 1
150 1 11 ARG QB 1 11 ARG QD . . 3.330 2.127 1.976 2.469 . 0 0 "[ . 1 . 2]" 1
151 1 11 ARG QB 1 12 THR H . . 4.320 3.917 3.916 3.919 . 0 0 "[ . 1 . 2]" 1
152 1 11 ARG QD 1 12 THR H . . 4.220 3.861 3.771 4.144 . 0 0 "[ . 1 . 2]" 1
153 1 11 ARG HG2 1 12 THR H . . 4.750 3.238 3.233 3.243 . 0 0 "[ . 1 . 2]" 1
154 1 12 THR H 1 12 THR HG1 . . 3.050 4.474 4.158 4.716 1.666 17 20 [*-**************+***] 1
155 1 12 THR HA 1 12 THR MG . . 2.660 3.194 3.193 3.194 0.534 13 20 [*-**********+*******] 1
156 1 14 GLN H 1 14 GLN HB2 . . 3.950 2.477 2.278 3.652 . 0 0 "[ . 1 . 2]" 1
157 1 14 GLN H 1 14 GLN QB . . 3.400 2.400 2.244 2.918 . 0 0 "[ . 1 . 2]" 1
158 1 14 GLN H 1 14 GLN HB3 . . 3.950 3.529 2.841 3.710 . 0 0 "[ . 1 . 2]" 1
159 1 14 GLN H 1 14 GLN HG2 . . 4.870 3.717 2.431 4.675 . 0 0 "[ . 1 . 2]" 1
160 1 14 GLN H 1 14 GLN HG3 . . 4.870 3.372 2.243 4.456 . 0 0 "[ . 1 . 2]" 1
161 1 14 GLN H 1 15 CYS H . . 4.770 3.890 3.867 3.929 . 0 0 "[ . 1 . 2]" 1
162 1 14 GLN HA 1 14 GLN HG2 . . 4.080 2.599 2.167 3.866 . 0 0 "[ . 1 . 2]" 1
163 1 14 GLN HA 1 14 GLN QG . . 3.480 2.393 2.087 3.324 . 0 0 "[ . 1 . 2]" 1
164 1 14 GLN HA 1 14 GLN HG3 . . 4.080 3.149 2.126 3.801 . 0 0 "[ . 1 . 2]" 1
165 1 14 GLN HB2 1 15 CYS H . . 5.310 4.530 4.076 4.651 . 0 0 "[ . 1 . 2]" 1
166 1 14 GLN HB3 1 15 CYS H . . 5.310 4.129 4.061 4.519 . 0 0 "[ . 1 . 2]" 1
167 1 14 GLN HG2 1 15 CYS H . . 4.940 4.719 4.132 5.498 0.558 10 1 "[ . + . 2]" 1
168 1 14 GLN HG3 1 15 CYS H . . 4.940 5.245 4.398 5.870 0.930 14 9 "[** ** - 1 *+. ** 2]" 1
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