NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
386260 |
1liq   |
5369 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1liq
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 264
_Distance_constraint_stats_list.Viol_count 674
_Distance_constraint_stats_list.Viol_total 513.220
_Distance_constraint_stats_list.Viol_max 0.243
_Distance_constraint_stats_list.Viol_rms 0.0205
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0049
_Distance_constraint_stats_list.Viol_average_violations_only 0.0381
_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 GLU 1.334 0.077 13 0 "[ . 1 . 2]"
1 2 VAL 1.911 0.077 13 0 "[ . 1 . 2]"
1 3 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 ALA 0.971 0.078 13 0 "[ . 1 . 2]"
1 5 CYS 3.241 0.098 3 0 "[ . 1 . 2]"
1 6 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 LEU 1.044 0.029 1 0 "[ . 1 . 2]"
1 8 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 HIS 1.488 0.055 4 0 "[ . 1 . 2]"
1 10 CYS 0.531 0.027 12 0 "[ . 1 . 2]"
1 11 ARG 0.701 0.055 4 0 "[ . 1 . 2]"
1 12 THR 1.296 0.091 2 0 "[ . 1 . 2]"
1 13 MET 0.018 0.007 6 0 "[ . 1 . 2]"
1 14 LYS 1.980 0.091 2 0 "[ . 1 . 2]"
1 15 ASN 2.587 0.122 18 0 "[ . 1 . 2]"
1 16 VAL 1.602 0.051 9 0 "[ . 1 . 2]"
1 17 LEU 2.667 0.122 12 0 "[ . 1 . 2]"
1 18 ASN 3.695 0.122 12 0 "[ . 1 . 2]"
1 19 HIS 4.514 0.098 3 0 "[ . 1 . 2]"
1 20 MET 1.050 0.071 12 0 "[ . 1 . 2]"
1 21 THR 1.793 0.125 18 0 "[ . 1 . 2]"
1 22 HIS 2.597 0.073 12 0 "[ . 1 . 2]"
1 23 CYS 5.954 0.243 17 0 "[ . 1 . 2]"
1 24 GLN 0.011 0.005 7 0 "[ . 1 . 2]"
1 25 ALA 0.011 0.005 7 0 "[ . 1 . 2]"
1 26 GLY 0.001 0.001 4 0 "[ . 1 . 2]"
1 27 LYS 0.001 0.001 4 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 GLU HA 1 2 VAL H 0.000 . 2.860 2.151 2.134 2.166 . 0 0 "[ . 1 . 2]" 1
2 1 1 GLU HA 1 2 VAL HB 0.000 . 4.350 4.417 4.411 4.427 0.077 13 0 "[ . 1 . 2]" 1
3 1 1 GLU QB 1 3 ARG QG 0.000 . 7.440 4.735 4.223 5.197 . 0 0 "[ . 1 . 2]" 1
4 1 1 GLU QB 1 4 ALA H 0.000 . 5.230 2.739 2.497 2.928 . 0 0 "[ . 1 . 2]" 1
5 1 1 GLU QB 1 4 ALA MB 0.000 . 6.420 2.607 2.150 2.954 . 0 0 "[ . 1 . 2]" 1
6 1 1 GLU QG 1 2 VAL H 0.000 . 5.950 3.703 2.845 4.005 . 0 0 "[ . 1 . 2]" 1
7 1 1 GLU QG 1 3 ARG H 0.000 . 6.220 4.283 2.436 4.595 . 0 0 "[ . 1 . 2]" 1
8 1 1 GLU QG 1 4 ALA MB 0.000 . 6.360 4.392 4.056 4.774 . 0 0 "[ . 1 . 2]" 1
9 1 2 VAL H 1 2 VAL HB 0.000 . 2.740 2.416 2.382 2.456 . 0 0 "[ . 1 . 2]" 1
10 1 2 VAL H 1 2 VAL MG1 0.000 . 4.230 2.281 2.155 2.357 . 0 0 "[ . 1 . 2]" 1
11 1 2 VAL H 1 3 ARG H 0.000 . 3.520 2.671 2.607 2.761 . 0 0 "[ . 1 . 2]" 1
12 1 2 VAL H 1 16 VAL HA 0.000 . 4.540 2.590 2.450 2.783 . 0 0 "[ . 1 . 2]" 1
13 1 2 VAL H 1 16 VAL MG1 0.000 . 6.530 2.386 2.178 2.659 . 0 0 "[ . 1 . 2]" 1
14 1 2 VAL H 1 16 VAL MG2 0.000 . 6.530 2.600 2.408 2.803 . 0 0 "[ . 1 . 2]" 1
15 1 2 VAL H 1 19 HIS QB 0.000 . 6.880 3.161 2.951 3.431 . 0 0 "[ . 1 . 2]" 1
16 1 2 VAL H 1 19 HIS HD2 0.000 . 3.700 2.813 2.625 2.970 . 0 0 "[ . 1 . 2]" 1
17 1 2 VAL HA 1 2 VAL HB 0.000 . 2.710 2.503 2.494 2.510 . 0 0 "[ . 1 . 2]" 1
18 1 2 VAL HA 1 5 CYS H 0.000 . 3.360 3.246 3.059 3.363 0.003 17 0 "[ . 1 . 2]" 1
19 1 2 VAL HA 1 5 CYS HB2 0.000 . 3.740 2.312 2.188 2.401 . 0 0 "[ . 1 . 2]" 1
20 1 2 VAL HA 1 5 CYS QB 0.000 . 3.480 2.259 2.143 2.345 . 0 0 "[ . 1 . 2]" 1
21 1 2 VAL HA 1 5 CYS HB3 0.000 . 3.740 3.184 2.999 3.384 . 0 0 "[ . 1 . 2]" 1
22 1 2 VAL HA 1 19 HIS HD2 0.000 . 5.190 3.463 3.370 3.544 . 0 0 "[ . 1 . 2]" 1
23 1 2 VAL HA 1 19 HIS HE1 0.000 . 3.980 3.948 3.855 3.988 0.008 3 0 "[ . 1 . 2]" 1
24 1 2 VAL HB 1 14 LYS H 0.000 . 5.500 5.518 5.509 5.530 0.030 10 0 "[ . 1 . 2]" 1
25 1 2 VAL HB 1 16 VAL HA 0.000 . 4.040 2.344 2.172 2.677 . 0 0 "[ . 1 . 2]" 1
26 1 2 VAL HB 1 19 HIS HD2 0.000 . 3.760 3.759 3.686 3.778 0.018 6 0 "[ . 1 . 2]" 1
27 1 2 VAL MG1 1 3 ARG H 0.000 . 4.230 1.952 1.885 1.966 . 0 0 "[ . 1 . 2]" 1
28 1 2 VAL MG1 1 3 ARG HA 0.000 . 4.850 3.216 3.057 3.280 . 0 0 "[ . 1 . 2]" 1
29 1 2 VAL MG1 1 5 CYS QB 0.000 . 7.910 4.456 4.349 4.519 . 0 0 "[ . 1 . 2]" 1
30 1 2 VAL MG1 1 11 ARG HB2 0.000 . 6.810 5.900 5.513 6.280 . 0 0 "[ . 1 . 2]" 1
31 1 2 VAL MG1 1 11 ARG QB 0.000 . 6.320 5.483 5.040 5.721 . 0 0 "[ . 1 . 2]" 1
32 1 2 VAL MG1 1 11 ARG HB3 0.000 . 6.810 6.596 5.319 6.820 0.010 6 0 "[ . 1 . 2]" 1
33 1 2 VAL MG1 1 11 ARG QG 0.000 . 6.380 4.911 4.355 5.343 . 0 0 "[ . 1 . 2]" 1
34 1 2 VAL MG1 1 14 LYS H 0.000 . 6.530 3.587 3.233 4.163 . 0 0 "[ . 1 . 2]" 1
35 1 2 VAL MG1 1 14 LYS HA 0.000 . 4.570 1.894 1.826 2.279 . 0 0 "[ . 1 . 2]" 1
36 1 2 VAL MG1 1 15 ASN H 0.000 . 6.530 3.485 3.153 3.989 . 0 0 "[ . 1 . 2]" 1
37 1 2 VAL MG1 1 16 VAL HA 0.000 . 5.540 2.805 2.630 3.101 . 0 0 "[ . 1 . 2]" 1
38 1 2 VAL MG1 1 16 VAL HB 0.000 . 4.850 4.392 4.157 4.693 . 0 0 "[ . 1 . 2]" 1
39 1 2 VAL MG1 1 16 VAL MG2 0.000 . 6.900 2.033 1.811 2.291 . 0 0 "[ . 1 . 2]" 1
40 1 2 VAL MG1 1 19 HIS H 0.000 . 6.530 4.807 4.545 5.091 . 0 0 "[ . 1 . 2]" 1
41 1 2 VAL MG1 1 19 HIS HB2 0.000 . 7.030 4.110 3.952 4.323 . 0 0 "[ . 1 . 2]" 1
42 1 2 VAL MG1 1 19 HIS HB3 0.000 . 7.030 3.783 3.611 3.987 . 0 0 "[ . 1 . 2]" 1
43 1 2 VAL MG1 1 19 HIS HD2 0.000 . 6.190 4.572 4.500 4.640 . 0 0 "[ . 1 . 2]" 1
44 1 2 VAL MG2 1 3 ARG H 0.000 . 6.530 3.851 3.678 3.906 . 0 0 "[ . 1 . 2]" 1
45 1 2 VAL MG2 1 3 ARG HA 0.000 . 4.790 3.999 3.879 4.057 . 0 0 "[ . 1 . 2]" 1
46 1 2 VAL MG2 1 5 CYS H 0.000 . 6.530 4.033 3.830 4.213 . 0 0 "[ . 1 . 2]" 1
47 1 2 VAL MG2 1 9 HIS QB 0.000 . 7.690 5.765 5.600 5.942 . 0 0 "[ . 1 . 2]" 1
48 1 2 VAL MG2 1 11 ARG HB2 0.000 . 7.030 4.160 3.845 4.715 . 0 0 "[ . 1 . 2]" 1
49 1 2 VAL MG2 1 11 ARG QB 0.000 . 6.250 3.941 3.709 4.062 . 0 0 "[ . 1 . 2]" 1
50 1 2 VAL MG2 1 11 ARG HB3 0.000 . 7.030 4.948 4.280 5.108 . 0 0 "[ . 1 . 2]" 1
51 1 2 VAL MG2 1 14 LYS H 0.000 . 4.920 3.590 3.348 3.772 . 0 0 "[ . 1 . 2]" 1
52 1 2 VAL MG2 1 14 LYS HA 0.000 . 4.020 2.806 2.126 3.397 . 0 0 "[ . 1 . 2]" 1
53 1 2 VAL MG2 1 15 ASN H 0.000 . 5.750 3.892 3.710 4.109 . 0 0 "[ . 1 . 2]" 1
54 1 2 VAL MG2 1 16 VAL HA 0.000 . 4.980 3.934 3.796 4.229 . 0 0 "[ . 1 . 2]" 1
55 1 2 VAL MG2 1 16 VAL HB 0.000 . 6.530 6.271 6.074 6.532 0.002 2 0 "[ . 1 . 2]" 1
56 1 2 VAL MG2 1 16 VAL MG2 0.000 . 7.560 4.201 3.930 4.382 . 0 0 "[ . 1 . 2]" 1
57 1 2 VAL MG2 1 19 HIS H 0.000 . 5.440 4.312 4.043 4.726 . 0 0 "[ . 1 . 2]" 1
58 1 2 VAL MG2 1 19 HIS HA 0.000 . 6.530 4.289 4.102 4.593 . 0 0 "[ . 1 . 2]" 1
59 1 2 VAL MG2 1 19 HIS HB2 0.000 . 5.600 2.419 2.217 2.654 . 0 0 "[ . 1 . 2]" 1
60 1 2 VAL MG2 1 19 HIS QB 0.000 . 5.460 2.360 2.176 2.572 . 0 0 "[ . 1 . 2]" 1
61 1 2 VAL MG2 1 19 HIS HB3 0.000 . 5.600 3.292 3.166 3.539 . 0 0 "[ . 1 . 2]" 1
62 1 2 VAL MG2 1 19 HIS HD2 0.000 . 5.600 4.694 4.639 4.769 . 0 0 "[ . 1 . 2]" 1
63 1 2 VAL MG2 1 19 HIS HE1 0.000 . 6.530 4.980 4.823 5.149 . 0 0 "[ . 1 . 2]" 1
64 1 2 VAL MG2 1 20 MET H 0.000 . 6.530 5.514 5.310 5.848 . 0 0 "[ . 1 . 2]" 1
65 1 3 ARG H 1 3 ARG HB2 0.000 . 3.520 2.292 2.134 2.535 . 0 0 "[ . 1 . 2]" 1
66 1 3 ARG H 1 3 ARG HB3 0.000 . 3.520 2.887 2.511 3.508 . 0 0 "[ . 1 . 2]" 1
67 1 3 ARG H 1 3 ARG QD 0.000 . 6.220 4.126 3.537 4.659 . 0 0 "[ . 1 . 2]" 1
68 1 3 ARG H 1 3 ARG QG 0.000 . 4.550 3.795 2.808 4.040 . 0 0 "[ . 1 . 2]" 1
69 1 3 ARG H 1 4 ALA H 0.000 . 2.900 2.617 2.557 2.724 . 0 0 "[ . 1 . 2]" 1
70 1 3 ARG H 1 5 CYS H 0.000 . 4.140 3.947 3.895 4.063 . 0 0 "[ . 1 . 2]" 1
71 1 3 ARG QB 1 5 CYS QB 0.000 . 6.820 5.620 5.583 5.723 . 0 0 "[ . 1 . 2]" 1
72 1 3 ARG HB2 1 4 ALA H 0.000 . 5.630 3.745 3.048 4.045 . 0 0 "[ . 1 . 2]" 1
73 1 3 ARG HB2 1 5 CYS HB2 0.000 . 7.750 7.027 6.739 7.261 . 0 0 "[ . 1 . 2]" 1
74 1 3 ARG HB2 1 5 CYS HB3 0.000 . 7.750 7.219 7.111 7.386 . 0 0 "[ . 1 . 2]" 1
75 1 3 ARG HB3 1 4 ALA H 0.000 . 5.630 3.069 2.897 3.613 . 0 0 "[ . 1 . 2]" 1
76 1 3 ARG HB3 1 5 CYS HB2 0.000 . 7.750 6.938 6.771 7.275 . 0 0 "[ . 1 . 2]" 1
77 1 3 ARG HB3 1 5 CYS HB3 0.000 . 7.750 7.193 7.090 7.337 . 0 0 "[ . 1 . 2]" 1
78 1 3 ARG QG 1 4 ALA H 0.000 . 5.790 4.246 3.848 4.607 . 0 0 "[ . 1 . 2]" 1
79 1 4 ALA H 1 5 CYS H 0.000 . 2.550 2.361 2.218 2.421 . 0 0 "[ . 1 . 2]" 1
80 1 4 ALA HA 1 5 CYS H 0.000 . 3.210 3.259 3.236 3.288 0.078 13 0 "[ . 1 . 2]" 1
81 1 5 CYS H 1 5 CYS HA 0.000 . 2.830 2.859 2.858 2.861 0.031 4 0 "[ . 1 . 2]" 1
82 1 5 CYS H 1 5 CYS HB2 0.000 . 3.300 2.459 2.448 2.470 . 0 0 "[ . 1 . 2]" 1
83 1 5 CYS H 1 5 CYS HB3 0.000 . 3.300 2.679 2.657 2.703 . 0 0 "[ . 1 . 2]" 1
84 1 5 CYS H 1 11 ARG QB 0.000 . 6.380 6.344 5.959 6.392 0.012 15 0 "[ . 1 . 2]" 1
85 1 5 CYS HA 1 19 HIS HE1 0.000 . 3.330 3.405 3.388 3.428 0.098 3 0 "[ . 1 . 2]" 1
86 1 5 CYS QB 1 7 LEU H 0.000 . 5.490 2.925 2.861 2.995 . 0 0 "[ . 1 . 2]" 1
87 1 5 CYS QB 1 11 ARG H 0.000 . 6.880 4.771 4.343 5.107 . 0 0 "[ . 1 . 2]" 1
88 1 5 CYS QB 1 19 HIS HE1 0.000 . 3.650 2.567 2.470 2.641 . 0 0 "[ . 1 . 2]" 1
89 1 5 CYS HB2 1 19 HIS HE1 0.000 . 4.080 2.596 2.494 2.675 . 0 0 "[ . 1 . 2]" 1
90 1 5 CYS HB3 1 19 HIS HE1 0.000 . 4.080 4.051 3.973 4.100 0.020 12 0 "[ . 1 . 2]" 1
91 1 6 SER H 1 7 LEU H 0.000 . 3.390 2.331 2.288 2.359 . 0 0 "[ . 1 . 2]" 1
92 1 6 SER HA 1 7 LEU H 0.000 . 3.580 3.073 3.044 3.110 . 0 0 "[ . 1 . 2]" 1
93 1 6 SER HB2 1 7 LEU H 0.000 . 4.880 4.319 3.883 4.574 . 0 0 "[ . 1 . 2]" 1
94 1 6 SER HB3 1 7 LEU H 0.000 . 4.880 4.449 3.922 4.653 . 0 0 "[ . 1 . 2]" 1
95 1 7 LEU H 1 7 LEU HB2 0.000 . 3.670 2.516 2.495 2.543 . 0 0 "[ . 1 . 2]" 1
96 1 7 LEU H 1 7 LEU QB 0.000 . 3.390 2.476 2.457 2.500 . 0 0 "[ . 1 . 2]" 1
97 1 7 LEU H 1 7 LEU HB3 0.000 . 3.670 3.686 3.678 3.693 0.023 10 0 "[ . 1 . 2]" 1
98 1 7 LEU H 1 7 LEU MD1 0.000 . 5.160 3.286 3.201 3.364 . 0 0 "[ . 1 . 2]" 1
99 1 7 LEU H 1 7 LEU MD2 0.000 . 5.160 4.178 4.129 4.217 . 0 0 "[ . 1 . 2]" 1
100 1 7 LEU H 1 7 LEU HG 0.000 . 2.930 2.894 2.814 2.944 0.014 12 0 "[ . 1 . 2]" 1
101 1 7 LEU H 1 9 HIS QB 0.000 . 6.170 5.834 5.763 5.893 . 0 0 "[ . 1 . 2]" 1
102 1 7 LEU HA 1 7 LEU HG 0.000 . 3.830 2.674 2.633 2.725 . 0 0 "[ . 1 . 2]" 1
103 1 7 LEU HA 1 8 PRO QD 0.000 . 3.740 1.974 1.858 2.043 . 0 0 "[ . 1 . 2]" 1
104 1 7 LEU QB 1 9 HIS QB 0.000 . 4.450 2.980 2.901 3.076 . 0 0 "[ . 1 . 2]" 1
105 1 7 LEU HB2 1 9 HIS HB2 0.000 . 4.880 4.902 4.893 4.909 0.029 1 0 "[ . 1 . 2]" 1
106 1 7 LEU HB2 1 9 HIS HB3 0.000 . 4.880 3.892 3.832 3.940 . 0 0 "[ . 1 . 2]" 1
107 1 7 LEU HB3 1 9 HIS HB2 0.000 . 4.880 3.776 3.683 3.892 . 0 0 "[ . 1 . 2]" 1
108 1 7 LEU HB3 1 9 HIS HB3 0.000 . 4.880 3.340 3.214 3.491 . 0 0 "[ . 1 . 2]" 1
109 1 7 LEU QD 1 8 PRO QD 0.000 . 6.130 2.778 2.618 3.060 . 0 0 "[ . 1 . 2]" 1
110 1 7 LEU QD 1 9 HIS QB 0.000 . 7.050 3.512 3.444 3.663 . 0 0 "[ . 1 . 2]" 1
111 1 7 LEU QD 1 22 HIS HD2 0.000 . 6.860 4.018 3.835 4.125 . 0 0 "[ . 1 . 2]" 1
112 1 7 LEU QD 1 22 HIS HE1 0.000 . 5.360 4.980 4.897 5.091 . 0 0 "[ . 1 . 2]" 1
113 1 7 LEU MD1 1 8 PRO HD2 0.000 . 8.280 4.867 4.645 5.297 . 0 0 "[ . 1 . 2]" 1
114 1 7 LEU MD1 1 8 PRO HD3 0.000 . 8.280 5.400 5.303 5.453 . 0 0 "[ . 1 . 2]" 1
115 1 7 LEU MD1 1 9 HIS HB2 0.000 . 8.780 5.193 5.128 5.355 . 0 0 "[ . 1 . 2]" 1
116 1 7 LEU MD1 1 9 HIS HB3 0.000 . 8.780 4.209 4.127 4.356 . 0 0 "[ . 1 . 2]" 1
117 1 7 LEU MD1 1 22 HIS HE1 0.000 . 6.530 5.164 5.058 5.307 . 0 0 "[ . 1 . 2]" 1
118 1 7 LEU MD2 1 8 PRO HD2 0.000 . 8.280 2.960 2.731 3.356 . 0 0 "[ . 1 . 2]" 1
119 1 7 LEU MD2 1 8 PRO HD3 0.000 . 8.280 3.516 3.381 3.634 . 0 0 "[ . 1 . 2]" 1
120 1 7 LEU MD2 1 9 HIS HB2 0.000 . 8.780 4.434 4.309 4.680 . 0 0 "[ . 1 . 2]" 1
121 1 7 LEU MD2 1 9 HIS HB3 0.000 . 8.780 4.250 4.138 4.447 . 0 0 "[ . 1 . 2]" 1
122 1 7 LEU MD2 1 22 HIS HE1 0.000 . 6.530 6.541 6.534 6.550 0.020 12 0 "[ . 1 . 2]" 1
123 1 9 HIS H 1 9 HIS HB2 0.000 . 3.830 2.595 2.442 3.149 . 0 0 "[ . 1 . 2]" 1
124 1 9 HIS H 1 9 HIS HB3 0.000 . 3.830 2.667 2.592 2.859 . 0 0 "[ . 1 . 2]" 1
125 1 9 HIS H 1 11 ARG H 0.000 . 3.580 3.506 2.867 3.635 0.055 4 0 "[ . 1 . 2]" 1
126 1 9 HIS HA 1 11 ARG H 0.000 . 4.690 4.116 3.866 4.399 . 0 0 "[ . 1 . 2]" 1
127 1 9 HIS QB 1 11 ARG H 0.000 . 4.830 4.354 4.239 4.551 . 0 0 "[ . 1 . 2]" 1
128 1 9 HIS QB 1 22 HIS HD2 0.000 . 6.880 6.564 6.250 6.701 . 0 0 "[ . 1 . 2]" 1
129 1 9 HIS HD2 1 10 CYS HA 0.000 . 5.500 3.174 3.121 3.224 . 0 0 "[ . 1 . 2]" 1
130 1 9 HIS HD2 1 10 CYS HB2 0.000 . 5.600 5.623 5.619 5.627 0.027 12 0 "[ . 1 . 2]" 1
131 1 9 HIS HD2 1 10 CYS QB 0.000 . 5.050 4.765 4.734 4.787 . 0 0 "[ . 1 . 2]" 1
132 1 9 HIS HD2 1 10 CYS HB3 0.000 . 5.600 5.148 5.096 5.187 . 0 0 "[ . 1 . 2]" 1
133 1 10 CYS HA 1 12 THR H 0.000 . 4.510 4.397 3.341 4.516 0.006 3 0 "[ . 1 . 2]" 1
134 1 11 ARG QB 1 12 THR MG 0.000 . 7.910 5.781 5.619 5.911 . 0 0 "[ . 1 . 2]" 1
135 1 11 ARG QG 1 12 THR H 0.000 . 6.380 3.948 3.615 4.631 . 0 0 "[ . 1 . 2]" 1
136 1 12 THR H 1 12 THR HB 0.000 . 2.860 2.672 2.468 2.801 . 0 0 "[ . 1 . 2]" 1
137 1 12 THR H 1 12 THR MG 0.000 . 4.420 3.872 3.742 3.922 . 0 0 "[ . 1 . 2]" 1
138 1 12 THR H 1 13 MET H 0.000 . 3.110 2.855 2.751 3.117 0.007 6 0 "[ . 1 . 2]" 1
139 1 12 THR HB 1 13 MET H 0.000 . 3.020 1.879 1.835 1.913 . 0 0 "[ . 1 . 2]" 1
140 1 12 THR HB 1 14 LYS H 0.000 . 3.550 3.606 3.593 3.641 0.091 2 0 "[ . 1 . 2]" 1
141 1 12 THR HB 1 15 ASN H 0.000 . 4.200 4.099 3.646 4.222 0.022 2 0 "[ . 1 . 2]" 1
142 1 12 THR MG 1 13 MET H 0.000 . 5.440 2.550 2.146 2.761 . 0 0 "[ . 1 . 2]" 1
143 1 12 THR MG 1 13 MET HA 0.000 . 5.070 3.771 3.599 3.948 . 0 0 "[ . 1 . 2]" 1
144 1 13 MET H 1 13 MET HB2 0.000 . 4.140 2.544 2.301 2.771 . 0 0 "[ . 1 . 2]" 1
145 1 13 MET H 1 13 MET QB 0.000 . 3.700 2.501 2.273 2.711 . 0 0 "[ . 1 . 2]" 1
146 1 13 MET H 1 13 MET HB3 0.000 . 4.140 3.704 3.538 3.838 . 0 0 "[ . 1 . 2]" 1
147 1 13 MET H 1 13 MET HG2 0.000 . 4.070 3.419 2.577 4.070 . 0 0 "[ . 1 . 2]" 1
148 1 13 MET H 1 13 MET HG3 0.000 . 4.070 3.518 2.831 4.066 . 0 0 "[ . 1 . 2]" 1
149 1 13 MET H 1 14 LYS H 0.000 . 3.270 2.220 2.037 2.566 . 0 0 "[ . 1 . 2]" 1
150 1 13 MET HA 1 14 LYS H 0.000 . 3.480 3.147 3.023 3.224 . 0 0 "[ . 1 . 2]" 1
151 1 13 MET QB 1 15 ASN H 0.000 . 5.550 3.327 3.218 3.511 . 0 0 "[ . 1 . 2]" 1
152 1 13 MET HB2 1 14 LYS H 0.000 . 5.410 3.795 3.658 4.005 . 0 0 "[ . 1 . 2]" 1
153 1 13 MET HB3 1 14 LYS H 0.000 . 5.410 4.327 4.156 4.468 . 0 0 "[ . 1 . 2]" 1
154 1 13 MET QG 1 14 LYS H 0.000 . 6.380 4.475 4.330 4.652 . 0 0 "[ . 1 . 2]" 1
155 1 14 LYS H 1 14 LYS HA 0.000 . 2.520 2.274 2.261 2.281 . 0 0 "[ . 1 . 2]" 1
156 1 14 LYS H 1 14 LYS QB 0.000 . 3.820 3.060 2.930 3.098 . 0 0 "[ . 1 . 2]" 1
157 1 14 LYS H 1 14 LYS QE 0.000 . 6.380 6.019 5.405 6.356 . 0 0 "[ . 1 . 2]" 1
158 1 14 LYS H 1 14 LYS HG2 0.000 . 5.000 4.253 3.840 4.848 . 0 0 "[ . 1 . 2]" 1
159 1 14 LYS H 1 14 LYS QG 0.000 . 4.510 3.909 3.562 3.982 . 0 0 "[ . 1 . 2]" 1
160 1 14 LYS H 1 14 LYS HG3 0.000 . 5.000 4.743 4.160 5.042 0.042 4 0 "[ . 1 . 2]" 1
161 1 14 LYS H 1 15 ASN H 0.000 . 3.140 2.465 2.388 2.767 . 0 0 "[ . 1 . 2]" 1
162 1 14 LYS HA 1 14 LYS HG2 0.000 . 4.230 3.796 3.628 4.223 . 0 0 "[ . 1 . 2]" 1
163 1 14 LYS HA 1 14 LYS QG 0.000 . 3.820 3.291 3.244 3.394 . 0 0 "[ . 1 . 2]" 1
164 1 14 LYS HA 1 14 LYS HG3 0.000 . 4.230 3.636 3.574 3.666 . 0 0 "[ . 1 . 2]" 1
165 1 14 LYS HA 1 15 ASN H 0.000 . 3.170 2.993 2.842 3.056 . 0 0 "[ . 1 . 2]" 1
166 1 14 LYS QB 1 15 ASN H 0.000 . 6.140 4.011 3.986 4.055 . 0 0 "[ . 1 . 2]" 1
167 1 15 ASN H 1 15 ASN HB2 0.000 . 3.430 3.276 2.129 3.547 0.117 11 0 "[ . 1 . 2]" 1
168 1 15 ASN H 1 15 ASN HB3 0.000 . 3.430 2.943 2.736 3.552 0.122 18 0 "[ . 1 . 2]" 1
169 1 15 ASN H 1 16 VAL H 0.000 . 3.890 3.908 3.896 3.931 0.041 15 0 "[ . 1 . 2]" 1
170 1 15 ASN HA 1 15 ASN HD22 0.000 . 5.220 4.888 3.325 5.227 0.007 14 0 "[ . 1 . 2]" 1
171 1 15 ASN HA 1 16 VAL H 0.000 . 2.650 2.374 2.348 2.386 . 0 0 "[ . 1 . 2]" 1
172 1 15 ASN HA 1 16 VAL MG1 0.000 . 6.530 5.564 5.544 5.578 . 0 0 "[ . 1 . 2]" 1
173 1 15 ASN HA 1 16 VAL MG2 0.000 . 5.260 3.918 3.886 3.951 . 0 0 "[ . 1 . 2]" 1
174 1 15 ASN HA 1 17 LEU H 0.000 . 4.140 3.494 3.344 3.655 . 0 0 "[ . 1 . 2]" 1
175 1 15 ASN QB 1 18 ASN H 0.000 . 4.860 2.634 2.358 2.902 . 0 0 "[ . 1 . 2]" 1
176 1 15 ASN QB 1 18 ASN QD 0.000 . 6.810 3.547 2.627 4.630 . 0 0 "[ . 1 . 2]" 1
177 1 15 ASN HB2 1 18 ASN H 0.000 . 5.220 2.882 2.570 4.072 . 0 0 "[ . 1 . 2]" 1
178 1 15 ASN HB2 1 18 ASN HD21 0.000 . 7.730 3.993 2.818 5.472 . 0 0 "[ . 1 . 2]" 1
179 1 15 ASN HB2 1 18 ASN HD22 0.000 . 7.730 5.172 4.443 6.171 . 0 0 "[ . 1 . 2]" 1
180 1 15 ASN HB3 1 18 ASN H 0.000 . 5.220 3.974 2.376 4.501 . 0 0 "[ . 1 . 2]" 1
181 1 15 ASN HB3 1 18 ASN HD21 0.000 . 7.730 4.643 2.771 6.073 . 0 0 "[ . 1 . 2]" 1
182 1 15 ASN HB3 1 18 ASN HD22 0.000 . 7.730 5.793 4.438 6.881 . 0 0 "[ . 1 . 2]" 1
183 1 15 ASN QD 1 18 ASN HB3 0.000 . 6.870 4.020 3.482 5.569 . 0 0 "[ . 1 . 2]" 1
184 1 16 VAL H 1 16 VAL HB 0.000 . 3.110 2.746 2.726 2.778 . 0 0 "[ . 1 . 2]" 1
185 1 16 VAL H 1 16 VAL MG2 0.000 . 4.420 2.008 1.940 2.048 . 0 0 "[ . 1 . 2]" 1
186 1 16 VAL H 1 17 LEU H 0.000 . 3.390 2.872 2.794 2.977 . 0 0 "[ . 1 . 2]" 1
187 1 16 VAL HA 1 16 VAL HB 0.000 . 2.960 3.010 3.009 3.011 0.051 9 0 "[ . 1 . 2]" 1
188 1 16 VAL HA 1 17 LEU H 0.000 . 3.640 3.529 3.497 3.555 . 0 0 "[ . 1 . 2]" 1
189 1 16 VAL HA 1 18 ASN H 0.000 . 5.500 4.124 4.012 4.203 . 0 0 "[ . 1 . 2]" 1
190 1 16 VAL HA 1 19 HIS H 0.000 . 3.390 3.172 3.075 3.246 . 0 0 "[ . 1 . 2]" 1
191 1 16 VAL HA 1 19 HIS HB2 0.000 . 3.800 3.798 3.717 3.817 0.017 6 0 "[ . 1 . 2]" 1
192 1 16 VAL HA 1 19 HIS HB3 0.000 . 3.800 2.330 2.297 2.380 . 0 0 "[ . 1 . 2]" 1
193 1 16 VAL HA 1 19 HIS HD2 0.000 . 4.940 3.552 3.364 3.698 . 0 0 "[ . 1 . 2]" 1
194 1 16 VAL HA 1 20 MET H 0.000 . 3.980 3.666 3.404 3.987 0.007 8 0 "[ . 1 . 2]" 1
195 1 16 VAL HB 1 17 LEU H 0.000 . 2.900 2.693 2.540 2.858 . 0 0 "[ . 1 . 2]" 1
196 1 16 VAL HB 1 19 HIS HD2 0.000 . 5.500 5.492 5.445 5.508 0.008 7 0 "[ . 1 . 2]" 1
197 1 16 VAL MG1 1 17 LEU H 0.000 . 5.070 3.708 3.591 3.820 . 0 0 "[ . 1 . 2]" 1
198 1 16 VAL MG1 1 17 LEU HA 0.000 . 5.630 3.796 3.715 3.881 . 0 0 "[ . 1 . 2]" 1
199 1 16 VAL MG1 1 19 HIS HD2 0.000 . 6.530 2.628 2.524 2.802 . 0 0 "[ . 1 . 2]" 1
200 1 16 VAL MG1 1 20 MET H 0.000 . 6.530 3.311 2.972 3.731 . 0 0 "[ . 1 . 2]" 1
201 1 16 VAL MG2 1 17 LEU H 0.000 . 4.980 3.738 3.688 3.793 . 0 0 "[ . 1 . 2]" 1
202 1 16 VAL MG2 1 19 HIS HD2 0.000 . 6.530 4.544 4.441 4.650 . 0 0 "[ . 1 . 2]" 1
203 1 17 LEU H 1 17 LEU HA 0.000 . 2.860 2.795 2.783 2.826 . 0 0 "[ . 1 . 2]" 1
204 1 17 LEU H 1 17 LEU HB2 0.000 . 3.550 2.412 2.223 2.641 . 0 0 "[ . 1 . 2]" 1
205 1 17 LEU H 1 17 LEU QB 0.000 . 3.300 2.371 2.200 2.576 . 0 0 "[ . 1 . 2]" 1
206 1 17 LEU H 1 17 LEU HB3 0.000 . 3.550 3.551 3.514 3.583 0.033 12 0 "[ . 1 . 2]" 1
207 1 17 LEU H 1 17 LEU HG 0.000 . 3.270 2.518 1.993 3.272 0.002 9 0 "[ . 1 . 2]" 1
208 1 17 LEU H 1 18 ASN H 0.000 . 2.800 2.645 2.557 2.680 . 0 0 "[ . 1 . 2]" 1
209 1 17 LEU HA 1 17 LEU MD1 0.000 . 4.390 3.830 3.197 3.959 . 0 0 "[ . 1 . 2]" 1
210 1 17 LEU HA 1 17 LEU QD 0.000 . 3.920 2.466 2.329 2.984 . 0 0 "[ . 1 . 2]" 1
211 1 17 LEU HA 1 17 LEU MD2 0.000 . 4.390 2.522 2.350 3.573 . 0 0 "[ . 1 . 2]" 1
212 1 17 LEU HA 1 18 ASN H 0.000 . 3.360 3.480 3.478 3.482 0.122 12 0 "[ . 1 . 2]" 1
213 1 17 LEU HA 1 20 MET H 0.000 . 4.010 3.833 3.454 3.987 . 0 0 "[ . 1 . 2]" 1
214 1 17 LEU QB 1 18 ASN H 0.000 . 4.660 2.697 2.653 2.742 . 0 0 "[ . 1 . 2]" 1
215 1 17 LEU HB2 1 18 ASN H 0.000 . 5.500 2.792 2.705 2.881 . 0 0 "[ . 1 . 2]" 1
216 1 17 LEU HB3 1 18 ASN H 0.000 . 5.500 3.626 3.426 3.870 . 0 0 "[ . 1 . 2]" 1
217 1 17 LEU MD1 1 18 ASN H 0.000 . 6.000 4.340 3.851 4.613 . 0 0 "[ . 1 . 2]" 1
218 1 17 LEU MD2 1 18 ASN H 0.000 . 6.000 4.826 4.758 4.890 . 0 0 "[ . 1 . 2]" 1
219 1 17 LEU HG 1 18 ASN H 0.000 . 5.000 4.536 4.155 4.933 . 0 0 "[ . 1 . 2]" 1
220 1 18 ASN H 1 18 ASN HB2 0.000 . 3.640 2.186 2.110 2.435 . 0 0 "[ . 1 . 2]" 1
221 1 18 ASN H 1 18 ASN HB3 0.000 . 3.210 3.093 2.707 3.233 0.023 11 0 "[ . 1 . 2]" 1
222 1 18 ASN H 1 19 HIS H 0.000 . 2.860 2.435 2.425 2.447 . 0 0 "[ . 1 . 2]" 1
223 1 18 ASN HA 1 19 HIS H 0.000 . 3.450 3.486 3.473 3.508 0.058 16 0 "[ . 1 . 2]" 1
224 1 18 ASN HA 1 20 MET H 0.000 . 5.280 4.880 4.011 5.137 . 0 0 "[ . 1 . 2]" 1
225 1 18 ASN HA 1 21 THR H 0.000 . 4.170 3.907 3.777 4.197 0.027 14 0 "[ . 1 . 2]" 1
226 1 18 ASN HB2 1 19 HIS H 0.000 . 3.800 3.460 3.292 3.808 0.008 2 0 "[ . 1 . 2]" 1
227 1 18 ASN HB2 1 22 HIS HE1 0.000 . 6.000 5.995 5.859 6.026 0.026 12 0 "[ . 1 . 2]" 1
228 1 18 ASN HB3 1 19 HIS H 0.000 . 3.550 3.034 2.690 3.215 . 0 0 "[ . 1 . 2]" 1
229 1 19 HIS HA 1 22 HIS H 0.000 . 4.200 3.751 3.683 3.870 . 0 0 "[ . 1 . 2]" 1
230 1 19 HIS QB 1 20 MET H 0.000 . 4.110 2.623 2.460 3.126 . 0 0 "[ . 1 . 2]" 1
231 1 19 HIS HB2 1 20 MET H 0.000 . 4.290 3.964 3.855 4.311 0.021 18 0 "[ . 1 . 2]" 1
232 1 19 HIS HB2 1 22 HIS HE1 0.000 . 6.000 4.763 4.689 4.876 . 0 0 "[ . 1 . 2]" 1
233 1 19 HIS HB3 1 20 MET H 0.000 . 4.290 2.665 2.489 3.209 . 0 0 "[ . 1 . 2]" 1
234 1 19 HIS HB3 1 22 HIS HE1 0.000 . 6.000 6.013 6.007 6.018 0.018 14 0 "[ . 1 . 2]" 1
235 1 19 HIS HD2 1 20 MET H 0.000 . 4.260 3.052 2.744 4.114 . 0 0 "[ . 1 . 2]" 1
236 1 19 HIS HD2 1 23 CYS HB3 0.000 . 4.510 4.579 4.570 4.590 0.080 8 0 "[ . 1 . 2]" 1
237 1 19 HIS HE1 1 23 CYS HA 0.000 . 4.600 4.603 4.585 4.611 0.011 17 0 "[ . 1 . 2]" 1
238 1 19 HIS HE1 1 23 CYS HB3 0.000 . 6.000 2.204 2.182 2.226 . 0 0 "[ . 1 . 2]" 1
239 1 20 MET H 1 20 MET HG2 0.000 . 4.600 3.682 2.037 4.591 . 0 0 "[ . 1 . 2]" 1
240 1 20 MET H 1 20 MET QG 0.000 . 4.240 3.038 2.012 3.923 . 0 0 "[ . 1 . 2]" 1
241 1 20 MET H 1 20 MET HG3 0.000 . 4.600 3.416 2.305 4.392 . 0 0 "[ . 1 . 2]" 1
242 1 20 MET H 1 21 THR H 0.000 . 3.050 2.734 2.707 2.749 . 0 0 "[ . 1 . 2]" 1
243 1 20 MET HA 1 22 HIS H 0.000 . 3.670 3.717 3.703 3.741 0.071 12 0 "[ . 1 . 2]" 1
244 1 20 MET QB 1 22 HIS H 0.000 . 5.170 4.698 4.594 5.012 . 0 0 "[ . 1 . 2]" 1
245 1 21 THR H 1 21 THR HA 0.000 . 2.800 2.842 2.804 2.925 0.125 18 0 "[ . 1 . 2]" 1
246 1 21 THR H 1 21 THR HB 0.000 . 3.080 2.190 2.076 2.419 . 0 0 "[ . 1 . 2]" 1
247 1 21 THR H 1 21 THR MG 0.000 . 3.890 3.168 2.704 3.425 . 0 0 "[ . 1 . 2]" 1
248 1 21 THR HA 1 22 HIS H 0.000 . 3.420 3.420 3.322 3.458 0.038 1 0 "[ . 1 . 2]" 1
249 1 21 THR HB 1 22 HIS H 0.000 . 3.730 3.631 3.443 3.803 0.073 12 0 "[ . 1 . 2]" 1
250 1 21 THR MG 1 22 HIS H 0.000 . 6.220 2.874 2.190 3.421 . 0 0 "[ . 1 . 2]" 1
251 1 22 HIS H 1 22 HIS HD2 0.000 . 4.570 2.878 2.814 2.972 . 0 0 "[ . 1 . 2]" 1
252 1 22 HIS QB 1 23 CYS H 0.000 . 5.640 3.725 3.558 3.811 . 0 0 "[ . 1 . 2]" 1
253 1 22 HIS HD2 1 23 CYS H 0.000 . 4.230 2.160 1.982 2.303 . 0 0 "[ . 1 . 2]" 1
254 1 22 HIS HD2 1 23 CYS HB2 0.000 . 5.160 2.114 2.039 2.187 . 0 0 "[ . 1 . 2]" 1
255 1 22 HIS HD2 1 23 CYS HB3 0.000 . 5.840 3.539 3.503 3.577 . 0 0 "[ . 1 . 2]" 1
256 1 23 CYS H 1 23 CYS HB2 0.000 . 3.020 2.216 2.118 2.274 . 0 0 "[ . 1 . 2]" 1
257 1 23 CYS H 1 23 CYS HB3 0.000 . 3.180 3.403 3.376 3.423 0.243 17 0 "[ . 1 . 2]" 1
258 1 23 CYS HA 1 24 GLN QE 0.000 . 6.370 5.330 3.865 6.279 . 0 0 "[ . 1 . 2]" 1
259 1 24 GLN HA 1 25 ALA H 0.000 . 2.900 2.451 2.144 2.718 . 0 0 "[ . 1 . 2]" 1
260 1 24 GLN HB2 1 25 ALA H 0.000 . 4.080 2.793 1.974 4.085 0.005 7 0 "[ . 1 . 2]" 1
261 1 24 GLN HB3 1 25 ALA H 0.000 . 4.080 3.360 2.061 4.084 0.004 4 0 "[ . 1 . 2]" 1
262 1 24 GLN QG 1 25 ALA H 0.000 . 6.380 3.577 2.733 4.396 . 0 0 "[ . 1 . 2]" 1
263 1 25 ALA HA 1 26 GLY H 0.000 . 2.860 2.343 2.137 2.850 . 0 0 "[ . 1 . 2]" 1
264 1 26 GLY H 1 27 LYS H 0.000 . 3.950 2.961 2.000 3.951 0.001 4 0 "[ . 1 . 2]" 1
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