NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
403565 |
1wo3   |
6329 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1wo3
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 185
_Distance_constraint_stats_list.Viol_count 403
_Distance_constraint_stats_list.Viol_total 348.723
_Distance_constraint_stats_list.Viol_max 0.275
_Distance_constraint_stats_list.Viol_rms 0.0266
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0047
_Distance_constraint_stats_list.Viol_average_violations_only 0.0433
_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 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 VAL 0.098 0.008 1 0 "[ . 1 . 2]"
1 3 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 CYS 1.693 0.079 17 0 "[ . 1 . 2]"
1 7 LEU 1.904 0.079 17 0 "[ . 1 . 2]"
1 8 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 CYS 0.131 0.011 18 0 "[ . 1 . 2]"
1 11 ALA 0.069 0.009 1 0 "[ . 1 . 2]"
1 12 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 ALA 0.550 0.036 16 0 "[ . 1 . 2]"
1 14 ALA 0.014 0.003 15 0 "[ . 1 . 2]"
1 15 ASN 4.248 0.221 1 0 "[ . 1 . 2]"
1 16 VAL 4.816 0.221 1 0 "[ . 1 . 2]"
1 17 ALA 0.569 0.031 18 0 "[ . 1 . 2]"
1 18 ALA 0.020 0.010 1 0 "[ . 1 . 2]"
1 19 HIS 6.189 0.275 12 0 "[ . 1 . 2]"
1 20 MET 1.730 0.058 8 0 "[ . 1 . 2]"
1 21 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 HIS 7.363 0.275 12 0 "[ . 1 . 2]"
1 23 CYS 3.710 0.080 13 0 "[ . 1 . 2]"
1 24 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 LYS 0.004 0.001 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 ALA HA 1 2 VAL H 0.000 . 2.860 2.290 2.139 2.520 . 0 0 "[ . 1 . 2]" 1
2 1 1 ALA HA 1 19 HIS HD2 0.000 . 3.950 2.890 2.432 3.472 . 0 0 "[ . 1 . 2]" 1
3 1 1 ALA MB 1 3 SER H 0.000 . 5.070 2.547 2.340 2.981 . 0 0 "[ . 1 . 2]" 1
4 1 2 VAL H 1 2 VAL HB 0.000 . 2.960 2.516 2.506 2.525 . 0 0 "[ . 1 . 2]" 1
5 1 2 VAL H 1 2 VAL MG1 0.000 . 4.450 2.094 2.058 2.168 . 0 0 "[ . 1 . 2]" 1
6 1 2 VAL H 1 3 SER H 0.000 . 3.730 2.680 2.665 2.700 . 0 0 "[ . 1 . 2]" 1
7 1 2 VAL H 1 19 HIS HD2 0.000 . 4.260 2.463 2.372 2.783 . 0 0 "[ . 1 . 2]" 1
8 1 2 VAL HA 1 2 VAL HB 0.000 . 2.830 2.461 2.458 2.468 . 0 0 "[ . 1 . 2]" 1
9 1 2 VAL HA 1 5 CYS H 0.000 . 3.390 3.394 3.393 3.398 0.008 1 0 "[ . 1 . 2]" 1
10 1 2 VAL HA 1 5 CYS HB2 0.000 . 3.430 2.129 2.062 2.236 . 0 0 "[ . 1 . 2]" 1
11 1 2 VAL HA 1 5 CYS HB3 0.000 . 3.740 3.133 2.989 3.421 . 0 0 "[ . 1 . 2]" 1
12 1 2 VAL HA 1 19 HIS HB2 0.000 . 6.000 3.864 3.692 3.980 . 0 0 "[ . 1 . 2]" 1
13 1 2 VAL HA 1 19 HIS HB3 0.000 . 6.000 3.965 3.834 4.060 . 0 0 "[ . 1 . 2]" 1
14 1 2 VAL HA 1 19 HIS HD2 0.000 . 5.000 3.179 2.981 3.451 . 0 0 "[ . 1 . 2]" 1
15 1 2 VAL HA 1 19 HIS HE1 0.000 . 3.890 3.622 3.440 3.895 0.005 1 0 "[ . 1 . 2]" 1
16 1 2 VAL HB 1 3 SER H 0.000 . 4.570 4.022 3.932 4.037 . 0 0 "[ . 1 . 2]" 1
17 1 2 VAL HB 1 16 VAL HA 0.000 . 3.920 2.355 2.243 2.565 . 0 0 "[ . 1 . 2]" 1
18 1 2 VAL HB 1 19 HIS H 0.000 . 5.500 4.574 4.369 4.862 . 0 0 "[ . 1 . 2]" 1
19 1 2 VAL HB 1 19 HIS QB 0.000 . 5.300 2.448 2.231 2.817 . 0 0 "[ . 1 . 2]" 1
20 1 2 VAL HB 1 19 HIS HD2 0.000 . 3.700 2.924 2.585 3.342 . 0 0 "[ . 1 . 2]" 1
21 1 2 VAL MG1 1 3 SER H 0.000 . 4.050 2.173 2.063 2.273 . 0 0 "[ . 1 . 2]" 1
22 1 2 VAL MG1 1 14 ALA HA 0.000 . 4.760 4.073 3.883 4.267 . 0 0 "[ . 1 . 2]" 1
23 1 2 VAL MG1 1 16 VAL HA 0.000 . 5.500 2.780 2.534 3.247 . 0 0 "[ . 1 . 2]" 1
24 1 2 VAL MG1 1 16 VAL MG2 0.000 . 6.660 1.734 1.677 1.859 . 0 0 "[ . 1 . 2]" 1
25 1 2 VAL MG1 1 19 HIS HD2 0.000 . 6.530 3.881 3.715 4.178 . 0 0 "[ . 1 . 2]" 1
26 1 2 VAL MG2 1 3 SER H 0.000 . 6.530 3.762 3.672 3.784 . 0 0 "[ . 1 . 2]" 1
27 1 2 VAL MG2 1 5 CYS H 0.000 . 6.530 4.075 3.914 4.294 . 0 0 "[ . 1 . 2]" 1
28 1 2 VAL MG2 1 5 CYS HB2 0.000 . 6.750 3.265 2.964 3.616 . 0 0 "[ . 1 . 2]" 1
29 1 2 VAL MG2 1 5 CYS HB3 0.000 . 7.030 3.201 3.055 3.594 . 0 0 "[ . 1 . 2]" 1
30 1 2 VAL MG2 1 13 ALA H 0.000 . 6.530 5.483 5.209 5.734 . 0 0 "[ . 1 . 2]" 1
31 1 2 VAL MG2 1 14 ALA HA 0.000 . 3.950 3.761 3.401 3.953 0.003 15 0 "[ . 1 . 2]" 1
32 1 2 VAL MG2 1 15 ASN H 0.000 . 4.730 3.972 3.785 4.187 . 0 0 "[ . 1 . 2]" 1
33 1 2 VAL MG2 1 16 VAL HA 0.000 . 5.850 3.742 3.560 4.053 . 0 0 "[ . 1 . 2]" 1
34 1 2 VAL MG2 1 19 HIS HA 0.000 . 6.530 4.856 4.448 5.288 . 0 0 "[ . 1 . 2]" 1
35 1 2 VAL MG2 1 19 HIS HB2 0.000 . 5.420 2.900 2.435 3.374 . 0 0 "[ . 1 . 2]" 1
36 1 2 VAL MG2 1 19 HIS QB 0.000 . 5.100 2.750 2.352 3.170 . 0 0 "[ . 1 . 2]" 1
37 1 2 VAL MG2 1 19 HIS HB3 0.000 . 5.420 3.424 3.070 3.850 . 0 0 "[ . 1 . 2]" 1
38 1 2 VAL MG2 1 19 HIS HD2 0.000 . 5.910 4.204 3.902 4.562 . 0 0 "[ . 1 . 2]" 1
39 1 2 VAL MG2 1 19 HIS HE1 0.000 . 6.530 4.824 4.536 5.228 . 0 0 "[ . 1 . 2]" 1
40 1 3 SER H 1 3 SER HB2 0.000 . 3.710 2.365 2.176 3.592 . 0 0 "[ . 1 . 2]" 1
41 1 3 SER H 1 3 SER QB 0.000 . 3.480 2.243 2.126 2.521 . 0 0 "[ . 1 . 2]" 1
42 1 3 SER H 1 3 SER HB3 0.000 . 3.710 3.172 2.464 3.592 . 0 0 "[ . 1 . 2]" 1
43 1 3 SER H 1 4 ALA H 0.000 . 3.110 2.645 2.555 2.682 . 0 0 "[ . 1 . 2]" 1
44 1 4 ALA HA 1 5 CYS H 0.000 . 3.170 2.986 2.949 3.056 . 0 0 "[ . 1 . 2]" 1
45 1 5 CYS H 1 5 CYS HB2 0.000 . 3.210 2.706 2.670 2.744 . 0 0 "[ . 1 . 2]" 1
46 1 5 CYS H 1 5 CYS HB3 0.000 . 3.270 2.389 2.332 2.438 . 0 0 "[ . 1 . 2]" 1
47 1 5 CYS H 1 19 HIS HE1 0.000 . 4.690 4.689 4.552 4.704 0.014 13 0 "[ . 1 . 2]" 1
48 1 5 CYS HA 1 7 LEU H 0.000 . 3.980 3.824 3.753 3.877 . 0 0 "[ . 1 . 2]" 1
49 1 5 CYS HA 1 19 HIS HE1 0.000 . 3.330 2.828 2.259 3.032 . 0 0 "[ . 1 . 2]" 1
50 1 5 CYS HB2 1 7 LEU H 0.000 . 4.510 4.581 4.546 4.589 0.079 17 0 "[ . 1 . 2]" 1
51 1 5 CYS HB2 1 11 ALA MB 0.000 . 5.730 5.674 5.097 5.734 0.004 3 0 "[ . 1 . 2]" 1
52 1 5 CYS HB2 1 19 HIS HE1 0.000 . 3.490 2.442 2.405 2.575 . 0 0 "[ . 1 . 2]" 1
53 1 5 CYS HB3 1 7 LEU H 0.000 . 5.160 4.404 4.244 4.594 . 0 0 "[ . 1 . 2]" 1
54 1 5 CYS HB3 1 11 ALA MB 0.000 . 5.450 5.224 5.125 5.459 0.009 1 0 "[ . 1 . 2]" 1
55 1 5 CYS HB3 1 19 HIS HE1 0.000 . 4.080 4.017 3.994 4.030 . 0 0 "[ . 1 . 2]" 1
56 1 7 LEU H 1 7 LEU HG 0.000 . 2.860 2.874 2.867 2.884 0.024 14 0 "[ . 1 . 2]" 1
57 1 7 LEU HA 1 7 LEU HG 0.000 . 3.140 2.614 2.450 2.780 . 0 0 "[ . 1 . 2]" 1
58 1 7 LEU HA 1 8 PRO HD2 0.000 . 3.360 2.373 2.262 2.539 . 0 0 "[ . 1 . 2]" 1
59 1 7 LEU HA 1 8 PRO HD3 0.000 . 3.360 2.212 2.167 2.453 . 0 0 "[ . 1 . 2]" 1
60 1 7 LEU QD 1 22 HIS HD2 0.000 . 7.260 2.910 2.291 3.406 . 0 0 "[ . 1 . 2]" 1
61 1 7 LEU QD 1 22 HIS HE1 0.000 . 5.490 4.743 4.262 5.224 . 0 0 "[ . 1 . 2]" 1
62 1 7 LEU MD1 1 22 HIS HE1 0.000 . 6.530 4.885 4.319 5.492 . 0 0 "[ . 1 . 2]" 1
63 1 7 LEU MD2 1 22 HIS HE1 0.000 . 6.530 6.541 6.532 6.544 0.014 13 0 "[ . 1 . 2]" 1
64 1 7 LEU HG 1 8 PRO QD 0.000 . 4.740 3.851 3.726 3.924 . 0 0 "[ . 1 . 2]" 1
65 1 8 PRO HA 1 9 LYS H 0.000 . 3.110 2.187 2.148 2.542 . 0 0 "[ . 1 . 2]" 1
66 1 8 PRO HB3 1 9 LYS H 0.000 . 4.730 4.026 3.940 4.618 . 0 0 "[ . 1 . 2]" 1
67 1 9 LYS H 1 9 LYS HG2 0.000 . 5.500 3.265 2.543 5.171 . 0 0 "[ . 1 . 2]" 1
68 1 9 LYS H 1 9 LYS HG3 0.000 . 5.500 3.807 2.608 4.531 . 0 0 "[ . 1 . 2]" 1
69 1 9 LYS H 1 10 CYS H 0.000 . 5.070 2.877 2.685 3.942 . 0 0 "[ . 1 . 2]" 1
70 1 10 CYS QB 1 22 HIS HE1 0.000 . 5.360 5.186 2.759 5.371 0.011 18 0 "[ . 1 . 2]" 1
71 1 12 ALA H 1 13 ALA H 0.000 . 3.420 2.223 1.999 2.690 . 0 0 "[ . 1 . 2]" 1
72 1 12 ALA HA 1 13 ALA H 0.000 . 3.550 3.409 3.017 3.485 . 0 0 "[ . 1 . 2]" 1
73 1 12 ALA HA 1 14 ALA H 0.000 . 4.970 4.795 4.302 4.916 . 0 0 "[ . 1 . 2]" 1
74 1 13 ALA H 1 13 ALA HA 0.000 . 2.800 2.826 2.809 2.836 0.036 16 0 "[ . 1 . 2]" 1
75 1 13 ALA H 1 14 ALA H 0.000 . 2.800 1.995 1.935 2.027 . 0 0 "[ . 1 . 2]" 1
76 1 13 ALA H 1 14 ALA HA 0.000 . 4.040 4.006 3.910 4.042 0.002 12 0 "[ . 1 . 2]" 1
77 1 13 ALA HA 1 14 ALA H 0.000 . 3.550 2.868 2.863 2.892 . 0 0 "[ . 1 . 2]" 1
78 1 13 ALA HA 1 15 ASN H 0.000 . 5.190 5.191 5.190 5.194 0.004 16 0 "[ . 1 . 2]" 1
79 1 13 ALA MB 1 14 ALA HA 0.000 . 7.030 5.034 4.987 5.046 . 0 0 "[ . 1 . 2]" 1
80 1 13 ALA MB 1 15 ASN H 0.000 . 5.070 4.463 4.226 4.564 . 0 0 "[ . 1 . 2]" 1
81 1 13 ALA MB 1 15 ASN HB2 0.000 . 5.690 3.502 3.080 3.765 . 0 0 "[ . 1 . 2]" 1
82 1 13 ALA MB 1 15 ASN HB3 0.000 . 5.690 4.561 4.242 4.752 . 0 0 "[ . 1 . 2]" 1
83 1 14 ALA H 1 14 ALA HA 0.000 . 2.400 2.276 2.274 2.282 . 0 0 "[ . 1 . 2]" 1
84 1 14 ALA H 1 15 ASN H 0.000 . 3.050 2.865 2.791 3.052 0.002 20 0 "[ . 1 . 2]" 1
85 1 14 ALA HA 1 15 ASN H 0.000 . 2.990 2.571 2.556 2.577 . 0 0 "[ . 1 . 2]" 1
86 1 15 ASN H 1 15 ASN HB2 0.000 . 3.360 2.916 2.784 3.212 . 0 0 "[ . 1 . 2]" 1
87 1 15 ASN H 1 15 ASN HB3 0.000 . 3.360 3.071 2.842 3.164 . 0 0 "[ . 1 . 2]" 1
88 1 15 ASN H 1 16 VAL H 0.000 . 3.790 3.796 3.793 3.802 0.012 19 0 "[ . 1 . 2]" 1
89 1 15 ASN H 1 17 ALA MB 0.000 . 7.030 6.088 5.918 6.232 . 0 0 "[ . 1 . 2]" 1
90 1 15 ASN H 1 18 ALA MB 0.000 . 7.030 3.880 3.743 4.263 . 0 0 "[ . 1 . 2]" 1
91 1 15 ASN HA 1 15 ASN HD22 0.000 . 5.500 4.183 3.638 4.596 . 0 0 "[ . 1 . 2]" 1
92 1 15 ASN HA 1 16 VAL H 0.000 . 2.460 2.115 2.104 2.128 . 0 0 "[ . 1 . 2]" 1
93 1 15 ASN HA 1 16 VAL HB 0.000 . 3.890 4.095 4.090 4.111 0.221 1 0 "[ . 1 . 2]" 1
94 1 15 ASN HA 1 16 VAL MG2 0.000 . 5.320 4.261 4.230 4.323 . 0 0 "[ . 1 . 2]" 1
95 1 15 ASN HA 1 17 ALA H 0.000 . 3.860 3.703 3.621 3.754 . 0 0 "[ . 1 . 2]" 1
96 1 15 ASN QB 1 18 ALA MB 0.000 . 5.360 2.167 2.009 2.359 . 0 0 "[ . 1 . 2]" 1
97 1 15 ASN HB2 1 16 VAL H 0.000 . 5.500 4.562 4.459 4.587 . 0 0 "[ . 1 . 2]" 1
98 1 15 ASN HB2 1 18 ALA H 0.000 . 4.700 4.284 4.215 4.442 . 0 0 "[ . 1 . 2]" 1
99 1 15 ASN HB2 1 18 ALA MB 0.000 . 5.940 3.485 3.352 3.788 . 0 0 "[ . 1 . 2]" 1
100 1 15 ASN HB3 1 16 VAL H 0.000 . 5.500 4.230 4.174 4.381 . 0 0 "[ . 1 . 2]" 1
101 1 15 ASN HB3 1 18 ALA H 0.000 . 4.700 2.609 2.459 2.921 . 0 0 "[ . 1 . 2]" 1
102 1 15 ASN HB3 1 18 ALA MB 0.000 . 5.940 2.189 2.025 2.388 . 0 0 "[ . 1 . 2]" 1
103 1 15 ASN QD 1 18 ALA MB 0.000 . 5.730 3.012 2.084 4.139 . 0 0 "[ . 1 . 2]" 1
104 1 15 ASN HD21 1 18 ALA MB 0.000 . 6.040 3.125 2.096 4.569 . 0 0 "[ . 1 . 2]" 1
105 1 15 ASN HD22 1 18 ALA MB 0.000 . 6.040 4.208 3.671 4.735 . 0 0 "[ . 1 . 2]" 1
106 1 16 VAL H 1 16 VAL HB 0.000 . 2.710 2.198 2.133 2.217 . 0 0 "[ . 1 . 2]" 1
107 1 16 VAL H 1 16 VAL MG2 0.000 . 3.920 2.515 2.464 2.673 . 0 0 "[ . 1 . 2]" 1
108 1 16 VAL H 1 17 ALA H 0.000 . 3.140 2.917 2.748 2.945 . 0 0 "[ . 1 . 2]" 1
109 1 16 VAL HA 1 19 HIS H 0.000 . 3.360 3.381 3.373 3.386 0.026 10 0 "[ . 1 . 2]" 1
110 1 16 VAL HA 1 19 HIS HB2 0.000 . 3.890 3.899 3.893 3.912 0.022 1 0 "[ . 1 . 2]" 1
111 1 16 VAL HA 1 19 HIS QB 0.000 . 3.580 2.351 2.341 2.370 . 0 0 "[ . 1 . 2]" 1
112 1 16 VAL HA 1 19 HIS HB3 0.000 . 3.890 2.370 2.360 2.390 . 0 0 "[ . 1 . 2]" 1
113 1 16 VAL HA 1 19 HIS HD2 0.000 . 5.280 3.102 3.066 3.142 . 0 0 "[ . 1 . 2]" 1
114 1 16 VAL HA 1 20 MET H 0.000 . 4.570 3.585 3.559 3.602 . 0 0 "[ . 1 . 2]" 1
115 1 16 VAL HB 1 17 ALA H 0.000 . 2.830 2.768 2.722 2.832 0.002 13 0 "[ . 1 . 2]" 1
116 1 16 VAL MG1 1 17 ALA H 0.000 . 5.010 2.814 2.729 2.886 . 0 0 "[ . 1 . 2]" 1
117 1 16 VAL MG1 1 17 ALA HA 0.000 . 5.500 2.983 2.923 3.037 . 0 0 "[ . 1 . 2]" 1
118 1 16 VAL MG1 1 19 HIS HD2 0.000 . 6.530 2.868 2.758 2.939 . 0 0 "[ . 1 . 2]" 1
119 1 16 VAL MG1 1 20 MET H 0.000 . 6.530 3.157 3.023 3.223 . 0 0 "[ . 1 . 2]" 1
120 1 16 VAL MG1 1 20 MET QG 0.000 . 6.010 3.818 3.343 4.079 . 0 0 "[ . 1 . 2]" 1
121 1 16 VAL MG2 1 17 ALA H 0.000 . 5.160 4.096 4.073 4.127 . 0 0 "[ . 1 . 2]" 1
122 1 16 VAL MG2 1 19 HIS HD2 0.000 . 6.530 3.290 3.196 3.406 . 0 0 "[ . 1 . 2]" 1
123 1 17 ALA H 1 17 ALA HA 0.000 . 2.860 2.776 2.770 2.782 . 0 0 "[ . 1 . 2]" 1
124 1 17 ALA H 1 18 ALA H 0.000 . 2.860 2.850 2.825 2.870 0.010 1 0 "[ . 1 . 2]" 1
125 1 17 ALA HA 1 20 MET H 0.000 . 3.730 3.757 3.754 3.761 0.031 18 0 "[ . 1 . 2]" 1
126 1 17 ALA HA 1 20 MET HB2 0.000 . 4.080 3.718 3.649 3.922 . 0 0 "[ . 1 . 2]" 1
127 1 17 ALA HA 1 20 MET QB 0.000 . 3.780 3.170 3.114 3.192 . 0 0 "[ . 1 . 2]" 1
128 1 17 ALA HA 1 20 MET HB3 0.000 . 4.080 3.444 3.271 3.518 . 0 0 "[ . 1 . 2]" 1
129 1 18 ALA MB 1 22 HIS HE1 0.000 . 5.730 4.309 4.216 4.357 . 0 0 "[ . 1 . 2]" 1
130 1 19 HIS H 1 19 HIS HB2 0.000 . 3.330 3.171 3.169 3.174 . 0 0 "[ . 1 . 2]" 1
131 1 19 HIS H 1 19 HIS QB 0.000 . 3.120 2.164 2.162 2.166 . 0 0 "[ . 1 . 2]" 1
132 1 19 HIS H 1 19 HIS HB3 0.000 . 3.330 2.203 2.200 2.205 . 0 0 "[ . 1 . 2]" 1
133 1 19 HIS H 1 19 HIS HD2 0.000 . 5.000 4.308 4.298 4.320 . 0 0 "[ . 1 . 2]" 1
134 1 19 HIS H 1 20 MET H 0.000 . 2.860 2.634 2.630 2.642 . 0 0 "[ . 1 . 2]" 1
135 1 19 HIS H 1 20 MET QB 0.000 . 5.760 4.230 4.219 4.256 . 0 0 "[ . 1 . 2]" 1
136 1 19 HIS HA 1 21 THR H 0.000 . 5.070 3.911 3.907 3.914 . 0 0 "[ . 1 . 2]" 1
137 1 19 HIS HA 1 22 HIS HD2 0.000 . 5.500 3.719 3.712 3.749 . 0 0 "[ . 1 . 2]" 1
138 1 19 HIS HA 1 22 HIS HE1 0.000 . 3.170 3.157 3.077 3.175 0.005 14 0 "[ . 1 . 2]" 1
139 1 19 HIS QB 1 20 MET H 0.000 . 3.780 2.514 2.499 2.520 . 0 0 "[ . 1 . 2]" 1
140 1 19 HIS HB2 1 20 MET H 0.000 . 3.980 3.833 3.823 3.838 . 0 0 "[ . 1 . 2]" 1
141 1 19 HIS HB3 1 20 MET H 0.000 . 3.980 2.549 2.533 2.555 . 0 0 "[ . 1 . 2]" 1
142 1 19 HIS HD2 1 20 MET H 0.000 . 5.500 2.563 2.547 2.575 . 0 0 "[ . 1 . 2]" 1
143 1 19 HIS HD2 1 20 MET QB 0.000 . 6.880 3.015 2.946 3.048 . 0 0 "[ . 1 . 2]" 1
144 1 19 HIS HD2 1 20 MET QG 0.000 . 6.250 3.933 3.677 4.749 . 0 0 "[ . 1 . 2]" 1
145 1 19 HIS HD2 1 23 CYS HB2 0.000 . 5.540 4.362 4.354 4.374 . 0 0 "[ . 1 . 2]" 1
146 1 19 HIS HD2 1 23 CYS QB 0.000 . 5.300 4.111 4.101 4.123 . 0 0 "[ . 1 . 2]" 1
147 1 19 HIS HD2 1 23 CYS HB3 0.000 . 5.540 5.025 5.009 5.041 . 0 0 "[ . 1 . 2]" 1
148 1 19 HIS HE1 1 22 HIS HD2 0.000 . 3.980 4.252 4.244 4.255 0.275 12 0 "[ . 1 . 2]" 1
149 1 19 HIS HE1 1 23 CYS HA 0.000 . 5.500 4.448 4.444 4.453 . 0 0 "[ . 1 . 2]" 1
150 1 19 HIS HE1 1 23 CYS HB2 0.000 . 6.000 2.494 2.484 2.502 . 0 0 "[ . 1 . 2]" 1
151 1 19 HIS HE1 1 23 CYS HB3 0.000 . 6.000 2.133 2.129 2.138 . 0 0 "[ . 1 . 2]" 1
152 1 20 MET H 1 20 MET HB2 0.000 . 3.580 2.149 2.122 2.242 . 0 0 "[ . 1 . 2]" 1
153 1 20 MET H 1 20 MET QB 0.000 . 3.360 2.104 2.085 2.165 . 0 0 "[ . 1 . 2]" 1
154 1 20 MET H 1 20 MET HB3 0.000 . 3.580 3.010 2.862 3.059 . 0 0 "[ . 1 . 2]" 1
155 1 20 MET H 1 20 MET QG 0.000 . 4.420 3.770 3.675 4.029 . 0 0 "[ . 1 . 2]" 1
156 1 20 MET H 1 21 THR H 0.000 . 3.240 2.835 2.830 2.841 . 0 0 "[ . 1 . 2]" 1
157 1 20 MET HA 1 23 CYS H 0.000 . 3.110 3.113 3.106 3.118 0.008 20 0 "[ . 1 . 2]" 1
158 1 20 MET HA 1 23 CYS HB2 0.000 . 3.670 2.803 2.783 2.830 . 0 0 "[ . 1 . 2]" 1
159 1 20 MET HA 1 23 CYS QB 0.000 . 3.460 2.726 2.710 2.748 . 0 0 "[ . 1 . 2]" 1
160 1 20 MET HA 1 23 CYS HB3 0.000 . 3.670 3.726 3.724 3.728 0.058 8 0 "[ . 1 . 2]" 1
161 1 20 MET QB 1 21 THR H 0.000 . 4.430 2.984 2.963 2.993 . 0 0 "[ . 1 . 2]" 1
162 1 20 MET HB2 1 21 THR H 0.000 . 4.730 3.817 3.774 3.945 . 0 0 "[ . 1 . 2]" 1
163 1 20 MET HB3 1 21 THR H 0.000 . 4.730 3.116 3.064 3.137 . 0 0 "[ . 1 . 2]" 1
164 1 21 THR H 1 21 THR HB 0.000 . 3.420 2.434 2.430 2.445 . 0 0 "[ . 1 . 2]" 1
165 1 21 THR H 1 21 THR MG 0.000 . 3.920 2.267 2.243 2.285 . 0 0 "[ . 1 . 2]" 1
166 1 21 THR H 1 22 HIS H 0.000 . 3.050 2.805 2.794 2.813 . 0 0 "[ . 1 . 2]" 1
167 1 21 THR HA 1 21 THR HB 0.000 . 2.650 2.470 2.461 2.472 . 0 0 "[ . 1 . 2]" 1
168 1 21 THR HB 1 22 HIS H 0.000 . 4.350 4.114 4.108 4.124 . 0 0 "[ . 1 . 2]" 1
169 1 22 HIS H 1 22 HIS HD2 0.000 . 4.940 2.942 2.929 2.958 . 0 0 "[ . 1 . 2]" 1
170 1 22 HIS H 1 23 CYS H 0.000 . 2.590 1.829 1.824 1.834 . 0 0 "[ . 1 . 2]" 1
171 1 22 HIS H 1 23 CYS HB2 0.000 . 5.100 3.687 3.686 3.689 . 0 0 "[ . 1 . 2]" 1
172 1 22 HIS H 1 23 CYS QB 0.000 . 4.900 3.613 3.612 3.614 . 0 0 "[ . 1 . 2]" 1
173 1 22 HIS H 1 23 CYS HB3 0.000 . 5.100 5.178 5.176 5.180 0.080 13 0 "[ . 1 . 2]" 1
174 1 22 HIS HA 1 23 CYS H 0.000 . 3.550 3.482 3.480 3.487 . 0 0 "[ . 1 . 2]" 1
175 1 22 HIS HD2 1 23 CYS H 0.000 . 4.320 1.912 1.908 1.919 . 0 0 "[ . 1 . 2]" 1
176 1 22 HIS HD2 1 23 CYS HA 0.000 . 4.290 3.368 3.331 3.388 . 0 0 "[ . 1 . 2]" 1
177 1 22 HIS HD2 1 23 CYS HB2 0.000 . 4.920 2.479 2.446 2.510 . 0 0 "[ . 1 . 2]" 1
178 1 22 HIS HD2 1 23 CYS QB 0.000 . 4.550 2.449 2.417 2.479 . 0 0 "[ . 1 . 2]" 1
179 1 22 HIS HD2 1 23 CYS HB3 0.000 . 4.920 3.806 3.778 3.828 . 0 0 "[ . 1 . 2]" 1
180 1 23 CYS H 1 23 CYS HB2 0.000 . 3.400 2.139 2.135 2.143 . 0 0 "[ . 1 . 2]" 1
181 1 23 CYS H 1 23 CYS HB3 0.000 . 3.400 3.448 3.444 3.452 0.052 17 0 "[ . 1 . 2]" 1
182 1 23 CYS HA 1 24 ALA H 0.000 . 2.860 2.296 2.148 2.640 . 0 0 "[ . 1 . 2]" 1
183 1 23 CYS HA 1 25 LYS H 0.000 . 4.230 3.771 3.375 4.231 0.001 19 0 "[ . 1 . 2]" 1
184 1 24 ALA H 1 25 LYS H 0.000 . 3.520 2.360 2.000 2.973 . 0 0 "[ . 1 . 2]" 1
185 1 24 ALA HA 1 25 LYS H 0.000 . 3.020 2.782 2.497 2.915 . 0 0 "[ . 1 . 2]" 1
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