NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
578846 |
2mmj   |
19856 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mmj
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 138
_Distance_constraint_stats_list.Viol_count 423
_Distance_constraint_stats_list.Viol_total 289.633
_Distance_constraint_stats_list.Viol_max 0.156
_Distance_constraint_stats_list.Viol_rms 0.0169
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0052
_Distance_constraint_stats_list.Viol_average_violations_only 0.0342
_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 LEU 0.037 0.003 6 0 "[ . 1 . 2]"
1 3 PHE 0.251 0.015 13 0 "[ . 1 . 2]"
1 4 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 VAL 3.092 0.093 6 0 "[ . 1 . 2]"
1 6 LEU 0.259 0.036 20 0 "[ . 1 . 2]"
1 7 ALA 0.552 0.018 7 0 "[ . 1 . 2]"
1 8 LYS 0.413 0.028 7 0 "[ . 1 . 2]"
1 9 VAL 2.183 0.156 20 0 "[ . 1 . 2]"
1 10 ALA 1.991 0.107 1 0 "[ . 1 . 2]"
1 12 HIS 1.137 0.156 20 0 "[ . 1 . 2]"
1 13 VAL 1.381 0.107 1 0 "[ . 1 . 2]"
1 14 VAL 0.172 0.024 7 0 "[ . 1 . 2]"
1 15 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 ALA 2.428 0.081 1 0 "[ . 1 . 2]"
1 17 ILE 3.419 0.088 13 0 "[ . 1 . 2]"
1 18 ALA 0.794 0.043 2 0 "[ . 1 . 2]"
1 19 GLU 2.869 0.082 8 0 "[ . 1 . 2]"
1 20 HIS 4.261 0.088 13 0 "[ . 1 . 2]"
1 21 PHE 0.285 0.019 14 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 2 LEU HA 1 2 LEU QB 2.580 . 2.580 2.434 2.161 2.531 . 0 0 "[ . 1 . 2]" 1
2 1 2 LEU HA 1 2 LEU QD 4.080 . 4.080 2.500 1.930 3.432 . 0 0 "[ . 1 . 2]" 1
3 1 2 LEU HA 1 5 VAL H 5.410 . 5.410 4.015 3.972 4.096 . 0 0 "[ . 1 . 2]" 1
4 1 2 LEU HA 1 5 VAL HB 4.260 . 4.260 4.262 4.261 4.263 0.003 6 0 "[ . 1 . 2]" 1
5 1 2 LEU HA 1 5 VAL QG 4.480 . 4.480 3.897 3.833 3.972 . 0 0 "[ . 1 . 2]" 1
6 1 2 LEU QB 1 3 PHE H 3.180 . 3.180 2.162 1.942 3.167 . 0 0 "[ . 1 . 2]" 1
7 1 2 LEU QB 1 3 PHE QD 5.080 . 5.080 3.966 3.453 4.709 . 0 0 "[ . 1 . 2]" 1
8 1 2 LEU QD 1 3 PHE QD 4.590 . 4.590 3.788 2.030 4.552 . 0 0 "[ . 1 . 2]" 1
9 1 3 PHE H 1 3 PHE QB 3.270 . 3.270 2.060 2.044 2.139 . 0 0 "[ . 1 . 2]" 1
10 1 3 PHE H 1 4 GLY H 3.520 . 3.520 2.662 2.388 2.726 . 0 0 "[ . 1 . 2]" 1
11 1 3 PHE HA 1 3 PHE QD 3.550 . 3.550 2.990 2.880 3.055 . 0 0 "[ . 1 . 2]" 1
12 1 3 PHE HA 1 6 LEU H 3.670 . 3.670 2.834 2.831 2.841 . 0 0 "[ . 1 . 2]" 1
13 1 3 PHE HA 1 6 LEU QB 3.050 . 3.050 2.007 1.988 2.073 . 0 0 "[ . 1 . 2]" 1
14 1 3 PHE HA 1 6 LEU QD 5.050 . 5.050 2.043 1.949 2.257 . 0 0 "[ . 1 . 2]" 1
15 1 3 PHE HA 1 7 ALA H 4.600 . 4.600 4.613 4.605 4.615 0.015 13 0 "[ . 1 . 2]" 1
16 1 3 PHE QB 1 4 GLY H . . 3.260 2.928 2.862 2.950 . 0 0 "[ . 1 . 2]" 1
17 1 3 PHE QD 1 6 LEU QB 5.500 . 5.500 3.062 2.869 3.436 . 0 0 "[ . 1 . 2]" 1
18 1 4 GLY H 1 4 GLY QA . . 2.520 2.190 2.189 2.191 . 0 0 "[ . 1 . 2]" 1
19 1 4 GLY H 1 5 VAL H 2.930 . 2.930 2.808 2.796 2.813 . 0 0 "[ . 1 . 2]" 1
20 1 4 GLY QA 1 7 ALA H 5.500 . 5.500 4.226 4.154 4.260 . 0 0 "[ . 1 . 2]" 1
21 1 4 GLY QA 1 7 ALA MB 4.600 . 4.600 3.950 3.770 4.050 . 0 0 "[ . 1 . 2]" 1
22 1 5 VAL H 1 5 VAL HA 2.900 . 2.900 2.927 2.926 2.928 0.028 14 0 "[ . 1 . 2]" 1
23 1 5 VAL H 1 5 VAL HB 2.520 . 2.520 2.519 2.518 2.520 . 2 0 "[ . 1 . 2]" 1
24 1 5 VAL H 1 5 VAL QG . . 3.790 2.481 2.407 2.588 . 0 0 "[ . 1 . 2]" 1
25 1 5 VAL H 1 6 LEU H 2.770 . 2.770 2.153 2.152 2.154 . 0 0 "[ . 1 . 2]" 1
26 1 5 VAL HA 1 5 VAL HB 2.930 . 2.930 3.022 3.021 3.023 0.093 6 0 "[ . 1 . 2]" 1
27 1 5 VAL HA 1 7 ALA H 3.610 . 3.610 3.623 3.617 3.628 0.018 7 0 "[ . 1 . 2]" 1
28 1 5 VAL HA 1 8 LYS H 3.550 . 3.550 3.570 3.561 3.578 0.028 7 0 "[ . 1 . 2]" 1
29 1 5 VAL HA 1 8 LYS QB 3.690 . 3.690 3.502 3.381 3.544 . 0 0 "[ . 1 . 2]" 1
30 1 5 VAL HB 1 6 LEU H 3.050 . 3.050 3.027 2.968 3.053 0.003 18 0 "[ . 1 . 2]" 1
31 1 5 VAL QG 1 6 LEU H . . 5.170 3.436 3.404 3.454 . 0 0 "[ . 1 . 2]" 1
32 1 6 LEU H 1 6 LEU QB . . 2.990 2.169 2.154 2.188 . 0 0 "[ . 1 . 2]" 1
33 1 6 LEU H 1 6 LEU HG 3.420 . 3.420 2.881 2.823 2.930 . 0 0 "[ . 1 . 2]" 1
34 1 6 LEU H 1 7 ALA H 3.300 . 3.300 2.731 2.710 2.742 . 0 0 "[ . 1 . 2]" 1
35 1 6 LEU HA 1 6 LEU QD 4.200 . 4.200 2.111 2.000 2.283 . 0 0 "[ . 1 . 2]" 1
36 1 6 LEU HA 1 9 VAL H 3.700 . 3.700 3.708 3.665 3.736 0.036 20 0 "[ . 1 . 2]" 1
37 1 6 LEU HA 1 9 VAL HB 5.130 . 5.130 4.601 4.086 5.131 0.001 11 0 "[ . 1 . 2]" 1
38 1 6 LEU HA 1 9 VAL QG 3.900 . 3.900 3.336 2.712 3.897 . 0 0 "[ . 1 . 2]" 1
39 1 6 LEU QB 1 7 ALA H 3.140 . 3.140 2.916 2.904 2.944 . 0 0 "[ . 1 . 2]" 1
40 1 7 ALA H 1 7 ALA HA 2.800 . 2.800 2.799 2.792 2.817 0.017 20 0 "[ . 1 . 2]" 1
41 1 7 ALA H 1 7 ALA MB 3.600 . 3.600 2.122 2.027 2.233 . 0 0 "[ . 1 . 2]" 1
42 1 7 ALA H 1 8 LYS H 2.960 . 2.960 2.658 2.610 2.679 . 0 0 "[ . 1 . 2]" 1
43 1 7 ALA HA 1 9 VAL H 4.820 . 4.820 3.552 3.489 3.596 . 0 0 "[ . 1 . 2]" 1
44 1 7 ALA HA 1 10 ALA H 4.570 . 4.570 3.705 3.431 3.937 . 0 0 "[ . 1 . 2]" 1
45 1 7 ALA HA 1 10 ALA MB 4.500 . 4.500 2.557 2.284 2.940 . 0 0 "[ . 1 . 2]" 1
46 1 7 ALA MB 1 8 LYS H 4.380 . 4.380 2.883 2.795 2.999 . 0 0 "[ . 1 . 2]" 1
47 1 8 LYS H 1 8 LYS HA 2.870 . 2.870 2.810 2.800 2.839 . 0 0 "[ . 1 . 2]" 1
48 1 8 LYS H 1 8 LYS QB . . 2.600 2.085 2.083 2.088 . 0 0 "[ . 1 . 2]" 1
49 1 8 LYS H 1 8 LYS QG 3.760 . 3.760 3.697 3.674 3.743 . 0 0 "[ . 1 . 2]" 1
50 1 8 LYS H 1 9 VAL H 2.650 . 2.650 2.635 2.574 2.655 0.005 6 0 "[ . 1 . 2]" 1
51 1 8 LYS HA 1 8 LYS QG 3.720 . 3.720 2.142 2.049 2.271 . 0 0 "[ . 1 . 2]" 1
52 1 8 LYS HA 1 9 VAL H 3.520 . 3.520 3.407 3.364 3.424 . 0 0 "[ . 1 . 2]" 1
53 1 8 LYS QB 1 9 VAL H 3.730 . 3.730 3.097 3.054 3.207 . 0 0 "[ . 1 . 2]" 1
54 1 9 VAL H 1 9 VAL HB 3.300 . 3.300 3.038 2.876 3.232 . 0 0 "[ . 1 . 2]" 1
55 1 9 VAL H 1 9 VAL QG . . 3.740 2.470 2.141 2.711 . 0 0 "[ . 1 . 2]" 1
56 1 9 VAL H 1 10 ALA H 2.740 . 2.740 2.757 2.588 2.817 0.077 20 0 "[ . 1 . 2]" 1
57 1 9 VAL HA 1 12 HIS HD2 3.550 . 3.550 2.910 2.695 3.208 . 0 0 "[ . 1 . 2]" 1
58 1 9 VAL HB 1 12 HIS HD2 5.500 . 5.500 5.557 5.514 5.656 0.156 20 0 "[ . 1 . 2]" 1
59 1 9 VAL QG 1 10 ALA H . . 4.990 3.604 3.389 3.750 . 0 0 "[ . 1 . 2]" 1
60 1 10 ALA HA 1 13 VAL H 4.070 . 4.070 4.011 3.918 4.080 0.010 2 0 "[ . 1 . 2]" 1
61 1 10 ALA HA 1 13 VAL HB 3.830 . 3.830 3.889 3.849 3.937 0.107 1 0 "[ . 1 . 2]" 1
62 1 10 ALA HA 1 13 VAL QG 6.420 . 6.420 2.928 2.656 3.190 . 0 0 "[ . 1 . 2]" 1
63 1 10 ALA MB 1 13 VAL QG 6.920 . 6.920 3.828 3.576 4.039 . 0 0 "[ . 1 . 2]" 1
64 1 12 HIS HA 1 12 HIS HD2 5.280 . 5.280 4.265 4.212 4.361 . 0 0 "[ . 1 . 2]" 1
65 1 13 VAL H 1 13 VAL HB 3.700 . 3.700 2.560 2.507 2.621 . 0 0 "[ . 1 . 2]" 1
66 1 13 VAL HA 1 16 ALA H 3.520 . 3.520 3.525 3.500 3.550 0.030 7 0 "[ . 1 . 2]" 1
67 1 13 VAL HA 1 16 ALA MB 3.880 . 3.880 3.112 2.695 3.457 . 0 0 "[ . 1 . 2]" 1
68 1 13 VAL HB 1 14 VAL H 3.670 . 3.670 2.317 2.126 2.472 . 0 0 "[ . 1 . 2]" 1
69 1 14 VAL H 1 14 VAL HB 2.710 . 2.710 2.580 2.551 2.602 . 0 0 "[ . 1 . 2]" 1
70 1 14 VAL HA 1 16 ALA H 4.940 . 4.940 3.946 3.855 4.089 . 0 0 "[ . 1 . 2]" 1
71 1 14 VAL HA 1 17 ILE H 3.520 . 3.520 3.446 3.354 3.533 0.013 9 0 "[ . 1 . 2]" 1
72 1 14 VAL HA 1 17 ILE HB 3.140 . 3.140 2.598 2.385 2.809 . 0 0 "[ . 1 . 2]" 1
73 1 14 VAL HA 1 17 ILE MD 4.720 . 4.720 3.719 2.974 4.744 0.024 7 0 "[ . 1 . 2]" 1
74 1 14 VAL HA 1 18 ALA H 4.170 . 4.170 3.568 3.435 3.707 . 0 0 "[ . 1 . 2]" 1
75 1 14 VAL HB 1 15 GLY H 2.930 . 2.930 2.697 2.421 2.891 . 0 0 "[ . 1 . 2]" 1
76 1 14 VAL QG 1 15 GLY H . . 5.030 3.254 3.083 3.368 . 0 0 "[ . 1 . 2]" 1
77 1 15 GLY H 1 15 GLY QA 2.560 . 2.560 2.197 2.192 2.206 . 0 0 "[ . 1 . 2]" 1
78 1 15 GLY H 1 16 ALA H 3.020 . 3.020 2.683 2.586 2.745 . 0 0 "[ . 1 . 2]" 1
79 1 15 GLY QA 1 16 ALA H 3.020 . 3.020 2.823 2.785 2.847 . 0 0 "[ . 1 . 2]" 1
80 1 15 GLY QA 1 18 ALA H 5.040 . 5.040 3.999 3.921 4.056 . 0 0 "[ . 1 . 2]" 1
81 1 15 GLY QA 1 18 ALA MB 4.660 . 4.660 3.253 2.991 3.490 . 0 0 "[ . 1 . 2]" 1
82 1 16 ALA H 1 16 ALA HA 2.870 . 2.870 2.920 2.911 2.923 0.053 14 0 "[ . 1 . 2]" 1
83 1 16 ALA H 1 16 ALA MB 3.540 . 3.540 2.228 2.136 2.327 . 0 0 "[ . 1 . 2]" 1
84 1 16 ALA H 1 17 ILE H 2.870 . 2.870 2.350 2.261 2.453 . 0 0 "[ . 1 . 2]" 1
85 1 16 ALA HA 1 19 GLU H 3.360 . 3.360 3.423 3.403 3.441 0.081 1 0 "[ . 1 . 2]" 1
86 1 16 ALA HA 1 19 GLU QB 4.820 . 4.820 2.515 2.452 2.605 . 0 0 "[ . 1 . 2]" 1
87 1 16 ALA MB 1 17 ILE H 4.260 . 4.260 2.478 2.284 2.637 . 0 0 "[ . 1 . 2]" 1
88 1 16 ALA MB 1 20 HIS HD2 6.520 . 6.520 4.792 4.722 4.844 . 0 0 "[ . 1 . 2]" 1
89 1 17 ILE H 1 17 ILE HA 2.900 . 2.900 2.780 2.779 2.783 . 0 0 "[ . 1 . 2]" 1
90 1 17 ILE H 1 17 ILE HB 2.590 . 2.590 2.578 2.564 2.599 0.009 11 0 "[ . 1 . 2]" 1
91 1 17 ILE H 1 17 ILE MD 5.340 . 5.340 3.402 2.974 3.607 . 0 0 "[ . 1 . 2]" 1
92 1 17 ILE H 1 17 ILE QG 2.870 . 2.870 2.019 1.984 2.041 . 0 0 "[ . 1 . 2]" 1
93 1 17 ILE H 1 18 ALA H 2.830 . 2.830 2.736 2.727 2.744 . 0 0 "[ . 1 . 2]" 1
94 1 17 ILE HA 1 17 ILE HB 3.020 . 3.020 3.020 3.019 3.022 0.002 4 0 "[ . 1 . 2]" 1
95 1 17 ILE HA 1 17 ILE QG 3.080 . 3.080 2.586 2.381 2.970 . 0 0 "[ . 1 . 2]" 1
96 1 17 ILE HA 1 17 ILE MG 3.700 . 3.700 2.358 2.288 2.402 . 0 0 "[ . 1 . 2]" 1
97 1 17 ILE HA 1 18 ALA H 3.480 . 3.480 3.517 3.513 3.523 0.043 2 0 "[ . 1 . 2]" 1
98 1 17 ILE HA 1 19 GLU H 4.230 . 4.230 3.746 3.702 3.782 . 0 0 "[ . 1 . 2]" 1
99 1 17 ILE HA 1 20 HIS H 3.670 . 3.670 3.742 3.726 3.758 0.088 13 0 "[ . 1 . 2]" 1
100 1 17 ILE HA 1 20 HIS QB 4.270 . 4.270 4.320 4.301 4.331 0.061 1 0 "[ . 1 . 2]" 1
101 1 17 ILE HA 1 20 HIS HD2 4.880 . 4.880 1.974 1.968 1.979 . 0 0 "[ . 1 . 2]" 1
102 1 17 ILE HA 1 21 PHE QD 7.290 . 7.290 6.135 5.584 6.433 . 0 0 "[ . 1 . 2]" 1
103 1 17 ILE HB 1 18 ALA H 2.740 . 2.740 2.733 2.695 2.751 0.011 13 0 "[ . 1 . 2]" 1
104 1 17 ILE QG 1 18 ALA H 5.340 . 5.340 4.019 4.004 4.036 . 0 0 "[ . 1 . 2]" 1
105 1 17 ILE QG 1 20 HIS HD2 5.340 . 5.340 4.110 3.778 4.643 . 0 0 "[ . 1 . 2]" 1
106 1 17 ILE MG 1 18 ALA H 4.970 . 4.970 3.560 3.518 3.633 . 0 0 "[ . 1 . 2]" 1
107 1 17 ILE MG 1 18 ALA HA 5.190 . 5.190 3.547 3.445 3.695 . 0 0 "[ . 1 . 2]" 1
108 1 17 ILE MG 1 21 PHE QD 7.100 . 7.100 4.165 3.316 4.548 . 0 0 "[ . 1 . 2]" 1
109 1 17 ILE MG 1 21 PHE QE 7.840 . 7.840 5.532 4.912 5.895 . 0 0 "[ . 1 . 2]" 1
110 1 18 ALA H 1 18 ALA HA 2.870 . 2.870 2.857 2.846 2.871 0.001 13 0 "[ . 1 . 2]" 1
111 1 18 ALA H 1 18 ALA MB 3.510 . 3.510 2.232 2.182 2.256 . 0 0 "[ . 1 . 2]" 1
112 1 18 ALA H 1 19 GLU H 2.870 . 2.870 2.519 2.479 2.541 . 0 0 "[ . 1 . 2]" 1
113 1 18 ALA HA 1 21 PHE H 3.790 . 3.790 3.340 3.304 3.374 . 0 0 "[ . 1 . 2]" 1
114 1 18 ALA HA 1 21 PHE QB . . 3.490 3.011 2.542 3.284 . 0 0 "[ . 1 . 2]" 1
115 1 18 ALA HA 1 21 PHE QD 7.630 . 7.630 4.867 3.523 5.360 . 0 0 "[ . 1 . 2]" 1
116 1 18 ALA MB 1 19 GLU H 3.950 . 3.950 3.101 3.054 3.144 . 0 0 "[ . 1 . 2]" 1
117 1 18 ALA MB 1 20 HIS HD2 6.520 . 6.520 5.716 5.546 5.823 . 0 0 "[ . 1 . 2]" 1
118 1 19 GLU H 1 19 GLU HA 2.930 . 2.930 2.860 2.847 2.874 . 0 0 "[ . 1 . 2]" 1
119 1 19 GLU H 1 19 GLU QB 2.590 . 2.590 2.207 2.193 2.222 . 0 0 "[ . 1 . 2]" 1
120 1 19 GLU H 1 20 HIS H 2.740 . 2.740 2.600 2.528 2.662 . 0 0 "[ . 1 . 2]" 1
121 1 19 GLU HA 1 19 GLU QB 2.710 . 2.710 2.469 2.466 2.471 . 0 0 "[ . 1 . 2]" 1
122 1 19 GLU HA 1 20 HIS H 3.480 . 3.480 3.559 3.555 3.562 0.082 8 0 "[ . 1 . 2]" 1
123 1 19 GLU HA 1 21 PHE H 4.260 . 4.260 4.256 4.162 4.264 0.004 12 0 "[ . 1 . 2]" 1
124 1 19 GLU QB 1 20 HIS H . . 3.110 2.357 2.313 2.405 . 0 0 "[ . 1 . 2]" 1
125 1 19 GLU QB 1 20 HIS HD2 5.500 . 5.500 4.415 4.380 4.455 . 0 0 "[ . 1 . 2]" 1
126 1 20 HIS H 1 20 HIS HA 2.900 . 2.900 2.873 2.869 2.879 . 0 0 "[ . 1 . 2]" 1
127 1 20 HIS H 1 20 HIS QB 3.590 . 3.590 2.316 2.306 2.333 . 0 0 "[ . 1 . 2]" 1
128 1 20 HIS H 1 20 HIS HD2 5.410 . 5.410 2.752 2.656 2.812 . 0 0 "[ . 1 . 2]" 1
129 1 20 HIS H 1 21 PHE H 2.960 . 2.960 2.418 2.402 2.433 . 0 0 "[ . 1 . 2]" 1
130 1 20 HIS HA 1 20 HIS HD2 5.000 . 5.000 4.685 4.607 4.729 . 0 0 "[ . 1 . 2]" 1
131 1 20 HIS QB 1 21 PHE H 4.270 . 4.270 3.577 3.570 3.614 . 0 0 "[ . 1 . 2]" 1
132 1 20 HIS QB 1 21 PHE QD 8.510 . 8.510 4.975 4.482 6.003 . 0 0 "[ . 1 . 2]" 1
133 1 20 HIS QB 1 21 PHE QE 8.510 . 8.510 6.667 6.238 7.891 . 0 0 "[ . 1 . 2]" 1
134 1 20 HIS HD2 1 21 PHE HA 5.500 . 5.500 5.494 5.140 5.519 0.019 14 0 "[ . 1 . 2]" 1
135 1 20 HIS HD2 1 21 PHE QD 7.630 . 7.630 5.053 4.791 5.586 . 0 0 "[ . 1 . 2]" 1
136 1 20 HIS HD2 1 21 PHE QE 7.630 . 7.630 7.069 6.915 7.641 0.011 13 0 "[ . 1 . 2]" 1
137 1 21 PHE H 1 21 PHE QB . . 2.570 2.395 2.270 2.455 . 0 0 "[ . 1 . 2]" 1
138 1 21 PHE HA 1 21 PHE QB 2.630 . 2.630 2.512 2.356 2.529 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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