NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
403690 |
1wo7   |
6325 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1wo7
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 186
_Distance_constraint_stats_list.Viol_count 186
_Distance_constraint_stats_list.Viol_total 28.681
_Distance_constraint_stats_list.Viol_max 0.054
_Distance_constraint_stats_list.Viol_rms 0.0026
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0004
_Distance_constraint_stats_list.Viol_average_violations_only 0.0077
_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 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 VAL 0.054 0.008 14 0 "[ . 1 . 2]"
1 3 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 THR 0.038 0.021 4 0 "[ . 1 . 2]"
1 5 CYS 0.183 0.021 4 0 "[ . 1 . 2]"
1 6 TYR 0.006 0.003 13 0 "[ . 1 . 2]"
1 7 LEU 0.114 0.043 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 0.043 0.008 18 0 "[ . 1 . 2]"
1 11 ALA 0.008 0.004 14 0 "[ . 1 . 2]"
1 12 ALA 0.080 0.009 10 0 "[ . 1 . 2]"
1 13 ALA 0.080 0.009 10 0 "[ . 1 . 2]"
1 14 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 ASN 0.007 0.004 10 0 "[ . 1 . 2]"
1 16 VAL 0.209 0.015 7 0 "[ . 1 . 2]"
1 17 ALA 0.257 0.018 5 0 "[ . 1 . 2]"
1 18 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 HIS 0.302 0.015 7 0 "[ . 1 . 2]"
1 20 ILE 0.642 0.025 11 0 "[ . 1 . 2]"
1 21 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 HIS 0.047 0.008 19 0 "[ . 1 . 2]"
1 23 CYS 0.576 0.054 20 0 "[ . 1 . 2]"
1 24 TYR 0.012 0.007 17 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 PHE HA 1 2 VAL H 0.000 . 2.990 2.213 2.145 2.462 . 0 0 "[ . 1 . 2]" 1
2 1 1 PHE HA 1 19 HIS HD2 0.000 . 4.410 2.807 2.321 3.288 . 0 0 "[ . 1 . 2]" 1
3 1 1 PHE QB 1 3 SER H 0.000 . 4.460 2.826 2.480 3.258 . 0 0 "[ . 1 . 2]" 1
4 1 1 PHE HB2 1 3 SER H 0.000 . 4.700 4.099 2.928 4.696 . 0 0 "[ . 1 . 2]" 1
5 1 1 PHE HB3 1 3 SER H 0.000 . 4.700 2.905 2.502 3.323 . 0 0 "[ . 1 . 2]" 1
6 1 1 PHE QD 1 2 VAL H 0.000 . 7.620 3.544 2.183 4.229 . 0 0 "[ . 1 . 2]" 1
7 1 1 PHE QD 1 4 THR MG 0.000 . 8.650 4.487 3.008 5.402 . 0 0 "[ . 1 . 2]" 1
8 1 2 VAL H 1 2 VAL HB 0.000 . 2.930 2.530 2.511 2.604 . 0 0 "[ . 1 . 2]" 1
9 1 2 VAL H 1 3 SER H 0.000 . 3.980 2.686 2.562 2.750 . 0 0 "[ . 1 . 2]" 1
10 1 2 VAL H 1 19 HIS HD2 0.000 . 4.410 2.830 2.510 3.539 . 0 0 "[ . 1 . 2]" 1
11 1 2 VAL HA 1 2 VAL HB 0.000 . 2.960 2.457 2.455 2.462 . 0 0 "[ . 1 . 2]" 1
12 1 2 VAL HA 1 5 CYS H 0.000 . 3.640 3.525 3.305 3.641 0.001 9 0 "[ . 1 . 2]" 1
13 1 2 VAL HA 1 5 CYS HB2 0.000 . 3.770 2.405 2.312 2.748 . 0 0 "[ . 1 . 2]" 1
14 1 2 VAL HA 1 5 CYS QB 0.000 . 3.480 2.377 2.292 2.685 . 0 0 "[ . 1 . 2]" 1
15 1 2 VAL HA 1 5 CYS HB3 0.000 . 3.770 3.766 3.675 3.778 0.008 14 0 "[ . 1 . 2]" 1
16 1 2 VAL HA 1 19 HIS HD2 0.000 . 5.410 3.258 3.080 3.568 . 0 0 "[ . 1 . 2]" 1
17 1 2 VAL HA 1 19 HIS HE1 0.000 . 4.290 4.049 3.861 4.292 0.002 13 0 "[ . 1 . 2]" 1
18 1 2 VAL HB 1 19 HIS HD2 0.000 . 3.980 3.668 3.249 3.981 0.001 12 0 "[ . 1 . 2]" 1
19 1 2 VAL QG 1 3 SER H 0.000 . 5.790 2.087 1.901 2.238 . 0 0 "[ . 1 . 2]" 1
20 1 2 VAL QG 1 3 SER HA 0.000 . 4.800 3.028 2.956 3.148 . 0 0 "[ . 1 . 2]" 1
21 1 2 VAL QG 1 14 ALA H 0.000 . 5.590 3.796 3.421 4.234 . 0 0 "[ . 1 . 2]" 1
22 1 2 VAL QG 1 14 ALA HA 0.000 . 4.210 2.798 2.341 3.292 . 0 0 "[ . 1 . 2]" 1
23 1 2 VAL QG 1 14 ALA MB 0.000 . 9.430 3.660 3.121 4.028 . 0 0 "[ . 1 . 2]" 1
24 1 2 VAL QG 1 15 ASN H 0.000 . 6.510 3.113 2.216 3.532 . 0 0 "[ . 1 . 2]" 1
25 1 2 VAL QG 1 16 VAL HA 0.000 . 5.830 2.617 2.297 3.155 . 0 0 "[ . 1 . 2]" 1
26 1 2 VAL QG 1 16 VAL QG 0.000 . 8.540 3.315 2.854 3.790 . 0 0 "[ . 1 . 2]" 1
27 1 2 VAL QG 1 19 HIS H 0.000 . 7.530 3.980 3.748 4.423 . 0 0 "[ . 1 . 2]" 1
28 1 2 VAL QG 1 19 HIS QB 0.000 . 6.720 2.092 1.930 2.345 . 0 0 "[ . 1 . 2]" 1
29 1 2 VAL QG 1 19 HIS HD2 0.000 . 8.090 4.000 3.726 4.219 . 0 0 "[ . 1 . 2]" 1
30 1 2 VAL MG1 1 3 SER HA 0.000 . 5.690 3.214 3.134 3.351 . 0 0 "[ . 1 . 2]" 1
31 1 2 VAL MG1 1 14 ALA H 0.000 . 6.530 4.393 3.896 4.996 . 0 0 "[ . 1 . 2]" 1
32 1 2 VAL MG1 1 14 ALA HA 0.000 . 4.790 2.931 2.444 3.516 . 0 0 "[ . 1 . 2]" 1
33 1 2 VAL MG1 1 16 VAL HA 0.000 . 6.120 2.662 2.329 3.291 . 0 0 "[ . 1 . 2]" 1
34 1 2 VAL MG1 1 16 VAL MG1 0.000 . 10.680 4.419 4.090 4.783 . 0 0 "[ . 1 . 2]" 1
35 1 2 VAL MG1 1 16 VAL MG2 0.000 . 10.680 3.533 2.959 4.212 . 0 0 "[ . 1 . 2]" 1
36 1 2 VAL MG1 1 19 HIS HB2 0.000 . 8.600 3.811 3.690 4.404 . 0 0 "[ . 1 . 2]" 1
37 1 2 VAL MG1 1 19 HIS HB3 0.000 . 8.600 3.794 3.652 4.362 . 0 0 "[ . 1 . 2]" 1
38 1 2 VAL MG2 1 3 SER HA 0.000 . 5.690 3.703 3.555 3.822 . 0 0 "[ . 1 . 2]" 1
39 1 2 VAL MG2 1 14 ALA H 0.000 . 6.530 4.185 3.630 4.696 . 0 0 "[ . 1 . 2]" 1
40 1 2 VAL MG2 1 14 ALA HA 0.000 . 4.790 3.658 2.998 4.330 . 0 0 "[ . 1 . 2]" 1
41 1 2 VAL MG2 1 16 VAL HA 0.000 . 6.120 3.949 3.513 4.339 . 0 0 "[ . 1 . 2]" 1
42 1 2 VAL MG2 1 16 VAL MG1 0.000 . 10.680 5.825 5.490 6.216 . 0 0 "[ . 1 . 2]" 1
43 1 2 VAL MG2 1 16 VAL MG2 0.000 . 10.680 4.951 4.563 5.195 . 0 0 "[ . 1 . 2]" 1
44 1 2 VAL MG2 1 19 HIS HB2 0.000 . 8.600 2.139 1.962 2.404 . 0 0 "[ . 1 . 2]" 1
45 1 2 VAL MG2 1 19 HIS HB3 0.000 . 8.600 3.327 3.114 3.622 . 0 0 "[ . 1 . 2]" 1
46 1 3 SER H 1 3 SER HB2 0.000 . 4.110 2.330 2.154 2.869 . 0 0 "[ . 1 . 2]" 1
47 1 3 SER H 1 3 SER QB 0.000 . 3.850 2.272 2.110 2.753 . 0 0 "[ . 1 . 2]" 1
48 1 3 SER H 1 3 SER HB3 0.000 . 4.110 3.298 2.621 3.592 . 0 0 "[ . 1 . 2]" 1
49 1 3 SER H 1 4 THR H 0.000 . 3.050 2.613 2.465 2.731 . 0 0 "[ . 1 . 2]" 1
50 1 3 SER HA 1 5 CYS H 0.000 . 3.950 3.837 3.744 3.936 . 0 0 "[ . 1 . 2]" 1
51 1 4 THR H 1 5 CYS H 0.000 . 3.050 2.590 2.474 2.658 . 0 0 "[ . 1 . 2]" 1
52 1 4 THR HA 1 5 CYS H 0.000 . 3.420 3.073 2.931 3.441 0.021 4 0 "[ . 1 . 2]" 1
53 1 5 CYS H 1 5 CYS HB2 0.000 . 3.460 2.517 2.302 2.580 . 0 0 "[ . 1 . 2]" 1
54 1 5 CYS H 1 5 CYS QB 0.000 . 3.280 2.249 2.197 2.258 . 0 0 "[ . 1 . 2]" 1
55 1 5 CYS H 1 5 CYS HB3 0.000 . 3.460 2.551 2.486 2.777 . 0 0 "[ . 1 . 2]" 1
56 1 5 CYS H 1 11 ALA MB 0.000 . 5.320 5.144 4.786 5.324 0.004 14 0 "[ . 1 . 2]" 1
57 1 5 CYS HA 1 6 TYR H 0.000 . 2.930 2.294 2.155 2.362 . 0 0 "[ . 1 . 2]" 1
58 1 5 CYS HA 1 7 LEU H 0.000 . 4.410 4.289 3.966 4.416 0.006 14 0 "[ . 1 . 2]" 1
59 1 5 CYS HA 1 19 HIS HE1 0.000 . 3.360 2.727 2.524 3.256 . 0 0 "[ . 1 . 2]" 1
60 1 5 CYS QB 1 11 ALA MB 0.000 . 5.540 3.966 3.596 4.491 . 0 0 "[ . 1 . 2]" 1
61 1 5 CYS QB 1 19 HIS HE1 0.000 . 4.100 2.917 2.660 3.020 . 0 0 "[ . 1 . 2]" 1
62 1 5 CYS HB2 1 11 ALA MB 0.000 . 5.730 4.733 4.431 5.320 . 0 0 "[ . 1 . 2]" 1
63 1 5 CYS HB2 1 19 HIS HE1 0.000 . 4.360 2.964 2.689 3.078 . 0 0 "[ . 1 . 2]" 1
64 1 5 CYS HB3 1 11 ALA MB 0.000 . 5.730 4.269 3.750 4.840 . 0 0 "[ . 1 . 2]" 1
65 1 5 CYS HB3 1 19 HIS HE1 0.000 . 4.360 4.352 4.222 4.373 0.013 14 0 "[ . 1 . 2]" 1
66 1 6 TYR H 1 7 LEU H 0.000 . 4.230 2.279 1.954 2.709 . 0 0 "[ . 1 . 2]" 1
67 1 6 TYR QD 1 7 LEU H 0.000 . 7.640 2.846 2.346 4.361 . 0 0 "[ . 1 . 2]" 1
68 1 6 TYR QD 1 7 LEU MD1 0.000 . 8.670 4.885 4.674 5.218 . 0 0 "[ . 1 . 2]" 1
69 1 6 TYR QD 1 7 LEU QD 0.000 . 8.250 3.426 3.050 3.643 . 0 0 "[ . 1 . 2]" 1
70 1 6 TYR QD 1 7 LEU MD2 0.000 . 8.670 3.506 3.077 3.757 . 0 0 "[ . 1 . 2]" 1
71 1 6 TYR QD 1 7 LEU HG 0.000 . 7.610 4.144 3.660 5.389 . 0 0 "[ . 1 . 2]" 1
72 1 6 TYR QE 1 7 LEU MD1 0.000 . 8.660 4.537 4.231 4.881 . 0 0 "[ . 1 . 2]" 1
73 1 6 TYR QE 1 7 LEU QD 0.000 . 8.100 2.428 1.947 3.132 . 0 0 "[ . 1 . 2]" 1
74 1 6 TYR QE 1 7 LEU MD2 0.000 . 8.660 2.441 1.950 3.187 . 0 0 "[ . 1 . 2]" 1
75 1 6 TYR QE 1 7 LEU HG 0.000 . 7.630 4.086 3.366 5.796 . 0 0 "[ . 1 . 2]" 1
76 1 6 TYR QE 1 22 HIS HD2 0.000 . 7.630 6.204 4.998 7.633 0.003 13 0 "[ . 1 . 2]" 1
77 1 7 LEU H 1 7 LEU HB2 0.000 . 3.860 3.641 3.598 3.903 0.043 17 0 "[ . 1 . 2]" 1
78 1 7 LEU H 1 7 LEU QB 0.000 . 3.680 2.655 2.503 3.223 . 0 0 "[ . 1 . 2]" 1
79 1 7 LEU H 1 7 LEU HB3 0.000 . 3.860 2.732 2.553 3.435 . 0 0 "[ . 1 . 2]" 1
80 1 7 LEU H 1 7 LEU HG 0.000 . 3.730 2.150 1.956 2.841 . 0 0 "[ . 1 . 2]" 1
81 1 7 LEU HA 1 8 PRO HD2 0.000 . 3.450 2.441 2.365 2.743 . 0 0 "[ . 1 . 2]" 1
82 1 7 LEU HA 1 8 PRO QD 0.000 . 3.170 2.050 1.901 2.146 . 0 0 "[ . 1 . 2]" 1
83 1 7 LEU HA 1 8 PRO HD3 0.000 . 3.450 2.223 1.947 2.358 . 0 0 "[ . 1 . 2]" 1
84 1 7 LEU QB 1 10 CYS QB 0.000 . 6.540 4.936 4.623 5.229 . 0 0 "[ . 1 . 2]" 1
85 1 7 LEU HB2 1 10 CYS HB2 0.000 . 7.750 5.450 5.048 5.888 . 0 0 "[ . 1 . 2]" 1
86 1 7 LEU HB2 1 10 CYS HB3 0.000 . 7.750 7.049 6.505 7.484 . 0 0 "[ . 1 . 2]" 1
87 1 7 LEU HB3 1 10 CYS HB2 0.000 . 7.750 6.208 5.830 6.404 . 0 0 "[ . 1 . 2]" 1
88 1 7 LEU HB3 1 10 CYS HB3 0.000 . 7.750 7.596 6.999 7.758 0.008 18 0 "[ . 1 . 2]" 1
89 1 7 LEU QD 1 8 PRO QD 0.000 . 7.900 3.196 3.028 3.721 . 0 0 "[ . 1 . 2]" 1
90 1 7 LEU QD 1 10 CYS QB 0.000 . 7.790 2.596 1.943 3.841 . 0 0 "[ . 1 . 2]" 1
91 1 7 LEU QD 1 22 HIS HD2 0.000 . 7.730 2.585 2.185 3.666 . 0 0 "[ . 1 . 2]" 1
92 1 7 LEU QD 1 22 HIS HE1 0.000 . 6.520 4.128 3.726 4.720 . 0 0 "[ . 1 . 2]" 1
93 1 7 LEU MD1 1 8 PRO HD2 0.000 . 9.670 3.384 3.145 4.100 . 0 0 "[ . 1 . 2]" 1
94 1 7 LEU MD1 1 8 PRO HD3 0.000 . 9.670 4.465 4.278 4.961 . 0 0 "[ . 1 . 2]" 1
95 1 7 LEU MD1 1 10 CYS HB2 0.000 . 9.610 2.700 1.955 4.478 . 0 0 "[ . 1 . 2]" 1
96 1 7 LEU MD1 1 10 CYS HB3 0.000 . 9.610 4.096 3.350 5.726 . 0 0 "[ . 1 . 2]" 1
97 1 7 LEU MD2 1 8 PRO HD2 0.000 . 9.670 4.630 4.404 5.311 . 0 0 "[ . 1 . 2]" 1
98 1 7 LEU MD2 1 8 PRO HD3 0.000 . 9.670 5.513 5.223 5.638 . 0 0 "[ . 1 . 2]" 1
99 1 7 LEU MD2 1 10 CYS HB2 0.000 . 9.610 4.833 4.430 5.243 . 0 0 "[ . 1 . 2]" 1
100 1 7 LEU MD2 1 10 CYS HB3 0.000 . 9.610 5.831 5.314 6.219 . 0 0 "[ . 1 . 2]" 1
101 1 9 LYS H 1 9 LYS HG2 0.000 . 5.500 4.339 2.534 5.173 . 0 0 "[ . 1 . 2]" 1
102 1 9 LYS H 1 9 LYS HG3 0.000 . 5.500 3.818 2.733 4.625 . 0 0 "[ . 1 . 2]" 1
103 1 9 LYS H 1 10 CYS H 0.000 . 3.980 2.745 2.666 3.873 . 0 0 "[ . 1 . 2]" 1
104 1 10 CYS H 1 10 CYS HB2 0.000 . 3.890 2.674 2.550 2.950 . 0 0 "[ . 1 . 2]" 1
105 1 10 CYS H 1 10 CYS QB 0.000 . 3.710 2.560 2.436 2.804 . 0 0 "[ . 1 . 2]" 1
106 1 10 CYS H 1 10 CYS HB3 0.000 . 3.890 3.309 2.968 3.721 . 0 0 "[ . 1 . 2]" 1
107 1 10 CYS QB 1 22 HIS HE1 0.000 . 5.760 4.216 4.086 4.578 . 0 0 "[ . 1 . 2]" 1
108 1 11 ALA HA 1 14 ALA H 0.000 . 3.890 3.443 2.946 3.759 . 0 0 "[ . 1 . 2]" 1
109 1 12 ALA H 1 13 ALA H 0.000 . 3.140 2.118 1.983 2.674 . 0 0 "[ . 1 . 2]" 1
110 1 12 ALA HA 1 13 ALA H 0.000 . 3.490 3.494 3.492 3.499 0.009 10 0 "[ . 1 . 2]" 1
111 1 13 ALA H 1 14 ALA H 0.000 . 2.900 2.239 2.075 2.323 . 0 0 "[ . 1 . 2]" 1
112 1 13 ALA MB 1 15 ASN H 0.000 . 5.540 3.721 2.649 4.927 . 0 0 "[ . 1 . 2]" 1
113 1 13 ALA MB 1 15 ASN HB2 0.000 . 6.750 3.292 2.466 3.755 . 0 0 "[ . 1 . 2]" 1
114 1 13 ALA MB 1 15 ASN QB 0.000 . 6.090 3.218 2.439 3.647 . 0 0 "[ . 1 . 2]" 1
115 1 13 ALA MB 1 15 ASN HB3 0.000 . 6.750 4.562 3.874 5.058 . 0 0 "[ . 1 . 2]" 1
116 1 14 ALA H 1 14 ALA HA 0.000 . 2.520 2.275 2.274 2.276 . 0 0 "[ . 1 . 2]" 1
117 1 14 ALA H 1 15 ASN H 0.000 . 3.210 2.746 2.572 3.180 . 0 0 "[ . 1 . 2]" 1
118 1 14 ALA HA 1 15 ASN H 0.000 . 3.270 2.834 2.351 2.924 . 0 0 "[ . 1 . 2]" 1
119 1 15 ASN H 1 15 ASN HB2 0.000 . 3.520 2.436 2.221 3.067 . 0 0 "[ . 1 . 2]" 1
120 1 15 ASN H 1 15 ASN HB3 0.000 . 3.520 3.239 2.722 3.524 0.004 10 0 "[ . 1 . 2]" 1
121 1 15 ASN HA 1 16 VAL H 0.000 . 2.620 2.145 2.139 2.175 . 0 0 "[ . 1 . 2]" 1
122 1 15 ASN HA 1 17 ALA H 0.000 . 4.070 3.921 3.766 4.072 0.002 10 0 "[ . 1 . 2]" 1
123 1 15 ASN QB 1 18 ALA H 0.000 . 4.580 2.452 2.234 2.866 . 0 0 "[ . 1 . 2]" 1
124 1 15 ASN QB 1 18 ALA MB 0.000 . 5.380 2.067 1.931 2.408 . 0 0 "[ . 1 . 2]" 1
125 1 15 ASN HB2 1 18 ALA H 0.000 . 4.980 3.932 3.389 4.315 . 0 0 "[ . 1 . 2]" 1
126 1 15 ASN HB2 1 18 ALA MB 0.000 . 5.940 2.859 2.249 3.380 . 0 0 "[ . 1 . 2]" 1
127 1 15 ASN HB3 1 18 ALA H 0.000 . 4.980 2.477 2.257 2.911 . 0 0 "[ . 1 . 2]" 1
128 1 15 ASN HB3 1 18 ALA MB 0.000 . 5.940 2.206 1.947 2.846 . 0 0 "[ . 1 . 2]" 1
129 1 16 VAL H 1 16 VAL HB 0.000 . 2.990 2.584 2.525 2.635 . 0 0 "[ . 1 . 2]" 1
130 1 16 VAL H 1 17 ALA H 0.000 . 3.270 2.606 2.502 2.730 . 0 0 "[ . 1 . 2]" 1
131 1 16 VAL HA 1 19 HIS H 0.000 . 3.520 3.529 3.522 3.535 0.015 7 0 "[ . 1 . 2]" 1
132 1 16 VAL HA 1 19 HIS HB2 0.000 . 3.890 3.888 3.857 3.893 0.003 16 0 "[ . 1 . 2]" 1
133 1 16 VAL HA 1 19 HIS QB 0.000 . 3.600 2.624 2.521 2.702 . 0 0 "[ . 1 . 2]" 1
134 1 16 VAL HA 1 19 HIS HB3 0.000 . 3.890 2.668 2.555 2.756 . 0 0 "[ . 1 . 2]" 1
135 1 16 VAL HA 1 19 HIS HD2 0.000 . 5.500 3.757 3.491 3.974 . 0 0 "[ . 1 . 2]" 1
136 1 16 VAL HA 1 20 ILE H 0.000 . 4.880 4.133 3.954 4.253 . 0 0 "[ . 1 . 2]" 1
137 1 16 VAL QG 1 17 ALA H 0.000 . 7.160 1.949 1.882 2.021 . 0 0 "[ . 1 . 2]" 1
138 1 16 VAL MG1 1 19 HIS HD2 0.000 . 6.530 5.292 5.197 5.362 . 0 0 "[ . 1 . 2]" 1
139 1 16 VAL MG2 1 19 HIS HD2 0.000 . 6.530 2.814 2.646 2.986 . 0 0 "[ . 1 . 2]" 1
140 1 17 ALA H 1 18 ALA H 0.000 . 3.020 2.778 2.756 2.814 . 0 0 "[ . 1 . 2]" 1
141 1 17 ALA HA 1 20 ILE H 0.000 . 3.700 3.713 3.709 3.718 0.018 5 0 "[ . 1 . 2]" 1
142 1 18 ALA H 1 19 HIS H 0.000 . 2.900 2.695 2.683 2.703 . 0 0 "[ . 1 . 2]" 1
143 1 19 HIS H 1 19 HIS HB2 0.000 . 3.920 3.072 3.055 3.104 . 0 0 "[ . 1 . 2]" 1
144 1 19 HIS H 1 19 HIS QB 0.000 . 3.530 2.163 2.147 2.170 . 0 0 "[ . 1 . 2]" 1
145 1 19 HIS H 1 19 HIS HB3 0.000 . 3.920 2.210 2.191 2.221 . 0 0 "[ . 1 . 2]" 1
146 1 19 HIS H 1 20 ILE H 0.000 . 3.020 2.656 2.619 2.676 . 0 0 "[ . 1 . 2]" 1
147 1 19 HIS HA 1 22 HIS HE1 0.000 . 3.240 3.084 2.812 3.248 0.008 19 0 "[ . 1 . 2]" 1
148 1 19 HIS QB 1 20 ILE H 0.000 . 4.050 2.375 2.342 2.426 . 0 0 "[ . 1 . 2]" 1
149 1 19 HIS HB2 1 20 ILE H 0.000 . 4.330 3.761 3.738 3.789 . 0 0 "[ . 1 . 2]" 1
150 1 19 HIS HB3 1 20 ILE H 0.000 . 4.330 2.401 2.367 2.455 . 0 0 "[ . 1 . 2]" 1
151 1 19 HIS HD2 1 20 ILE H 0.000 . 5.500 2.983 2.904 3.040 . 0 0 "[ . 1 . 2]" 1
152 1 19 HIS HD2 1 20 ILE HA 0.000 . 4.760 4.058 3.998 4.118 . 0 0 "[ . 1 . 2]" 1
153 1 19 HIS HD2 1 20 ILE MG 0.000 . 5.070 4.049 3.899 4.146 . 0 0 "[ . 1 . 2]" 1
154 1 19 HIS HD2 1 23 CYS QB 0.000 . 5.640 4.491 4.413 4.544 . 0 0 "[ . 1 . 2]" 1
155 1 19 HIS HE1 1 23 CYS HB2 0.000 . 5.780 3.199 3.165 3.225 . 0 0 "[ . 1 . 2]" 1
156 1 19 HIS HE1 1 23 CYS QB 0.000 . 5.560 2.565 2.442 2.638 . 0 0 "[ . 1 . 2]" 1
157 1 19 HIS HE1 1 23 CYS HB3 0.000 . 5.780 2.702 2.538 2.800 . 0 0 "[ . 1 . 2]" 1
158 1 20 ILE H 1 20 ILE HB 0.000 . 2.960 2.513 2.493 2.529 . 0 0 "[ . 1 . 2]" 1
159 1 20 ILE H 1 20 ILE MD 0.000 . 5.780 4.266 3.963 4.344 . 0 0 "[ . 1 . 2]" 1
160 1 20 ILE H 1 20 ILE QG 0.000 . 4.270 3.995 3.977 4.072 . 0 0 "[ . 1 . 2]" 1
161 1 20 ILE H 1 20 ILE MG 0.000 . 4.390 2.191 2.053 2.311 . 0 0 "[ . 1 . 2]" 1
162 1 20 ILE H 1 21 THR H 0.000 . 3.330 2.716 2.696 2.738 . 0 0 "[ . 1 . 2]" 1
163 1 20 ILE HA 1 20 ILE HB 0.000 . 2.870 2.455 2.449 2.462 . 0 0 "[ . 1 . 2]" 1
164 1 20 ILE HA 1 23 CYS H 0.000 . 3.270 3.166 2.794 3.274 0.004 4 0 "[ . 1 . 2]" 1
165 1 20 ILE HA 1 23 CYS HB2 0.000 . 3.640 2.545 2.448 2.608 . 0 0 "[ . 1 . 2]" 1
166 1 20 ILE HA 1 23 CYS HB3 0.000 . 3.640 3.657 3.598 3.665 0.025 11 0 "[ . 1 . 2]" 1
167 1 20 ILE HB 1 21 THR H 0.000 . 4.320 4.165 4.126 4.209 . 0 0 "[ . 1 . 2]" 1
168 1 20 ILE QG 1 21 THR H 0.000 . 6.380 4.012 3.974 4.066 . 0 0 "[ . 1 . 2]" 1
169 1 20 ILE MG 1 21 THR H 0.000 . 5.570 2.312 2.174 2.550 . 0 0 "[ . 1 . 2]" 1
170 1 21 THR H 1 21 THR HB 0.000 . 3.640 2.513 2.445 2.542 . 0 0 "[ . 1 . 2]" 1
171 1 21 THR H 1 21 THR MG 0.000 . 4.170 2.158 2.106 2.300 . 0 0 "[ . 1 . 2]" 1
172 1 21 THR H 1 22 HIS H 0.000 . 3.180 2.894 2.748 2.944 . 0 0 "[ . 1 . 2]" 1
173 1 21 THR HA 1 21 THR HB 0.000 . 2.710 2.436 2.419 2.480 . 0 0 "[ . 1 . 2]" 1
174 1 22 HIS H 1 22 HIS HD2 0.000 . 5.280 4.272 4.129 4.393 . 0 0 "[ . 1 . 2]" 1
175 1 22 HIS H 1 23 CYS H 0.000 . 2.650 2.010 1.970 2.149 . 0 0 "[ . 1 . 2]" 1
176 1 22 HIS HA 1 24 TYR QE 0.000 . 7.630 4.436 3.135 7.631 0.001 11 0 "[ . 1 . 2]" 1
177 1 22 HIS HD2 1 23 CYS H 0.000 . 5.500 3.515 3.035 4.589 . 0 0 "[ . 1 . 2]" 1
178 1 22 HIS HD2 1 23 CYS HA 0.000 . 4.820 3.237 2.819 3.948 . 0 0 "[ . 1 . 2]" 1
179 1 22 HIS HD2 1 23 CYS HB2 0.000 . 5.380 4.390 4.078 4.783 . 0 0 "[ . 1 . 2]" 1
180 1 22 HIS HD2 1 23 CYS QB 0.000 . 5.140 4.073 3.796 4.475 . 0 0 "[ . 1 . 2]" 1
181 1 22 HIS HD2 1 23 CYS HB3 0.000 . 5.380 4.826 4.522 5.386 0.006 19 0 "[ . 1 . 2]" 1
182 1 23 CYS H 1 23 CYS HB2 0.000 . 3.580 2.324 2.263 2.503 . 0 0 "[ . 1 . 2]" 1
183 1 23 CYS H 1 23 CYS HB3 0.000 . 3.580 3.571 3.542 3.634 0.054 20 0 "[ . 1 . 2]" 1
184 1 23 CYS H 1 24 TYR H 0.000 . 4.570 4.434 3.782 4.577 0.007 17 0 "[ . 1 . 2]" 1
185 1 23 CYS HA 1 24 TYR H 0.000 . 2.710 2.169 2.140 2.267 . 0 0 "[ . 1 . 2]" 1
186 1 23 CYS QB 1 24 TYR H 0.000 . 5.580 3.273 3.000 3.799 . 0 0 "[ . 1 . 2]" 1
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