NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
396037 |
1s7p   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1s7p
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 121
_Distance_constraint_stats_list.Viol_count 298
_Distance_constraint_stats_list.Viol_total 472.671
_Distance_constraint_stats_list.Viol_max 0.311
_Distance_constraint_stats_list.Viol_rms 0.0340
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0098
_Distance_constraint_stats_list.Viol_average_violations_only 0.0793
_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 VAL 0.106 0.078 20 0 "[ . 1 . 2]"
1 2 GLY 0.443 0.078 20 0 "[ . 1 . 2]"
1 3 ILE 0.337 0.067 20 0 "[ . 1 . 2]"
1 4 GLY 2.194 0.157 9 0 "[ . 1 . 2]"
1 5 THR 2.228 0.157 9 0 "[ . 1 . 2]"
1 6 PRO 0.034 0.020 7 0 "[ . 1 . 2]"
1 7 ILE 1.671 0.196 20 0 "[ . 1 . 2]"
1 8 SER 5.364 0.311 14 0 "[ . 1 . 2]"
1 9 PHE 6.452 0.311 14 0 "[ . 1 . 2]"
1 10 TYR 7.217 0.184 1 0 "[ . 1 . 2]"
1 11 GLY 3.134 0.184 1 0 "[ . 1 . 2]"
2 2 GLY 4.307 0.198 8 0 "[ . 1 . 2]"
2 3 ALA 3.445 0.198 8 0 "[ . 1 . 2]"
2 4 GLY 0.008 0.005 5 0 "[ . 1 . 2]"
2 5 HIS 0.008 0.005 5 0 "[ . 1 . 2]"
2 6 VAL 0.850 0.064 14 0 "[ . 1 . 2]"
2 7 PRO 0.170 0.032 5 0 "[ . 1 . 2]"
2 8 GLU 2.473 0.144 5 0 "[ . 1 . 2]"
2 9 TYR 3.841 0.183 18 0 "[ . 1 . 2]"
2 10 PHE 2.984 0.183 18 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 VAL HB 1 2 GLY H 3.045 . 4.290 3.679 1.792 4.368 0.078 20 0 "[ . 1 . 2]" 1
2 1 2 GLY HA2 1 3 ILE H 2.640 . 3.480 3.173 2.199 3.547 0.067 20 0 "[ . 1 . 2]" 1
3 1 2 GLY HA3 1 3 ILE H 2.640 . 3.480 2.355 2.114 3.051 . 0 0 "[ . 1 . 2]" 1
4 1 3 ILE HA 1 4 GLY H 2.425 . 3.050 2.287 2.131 2.670 . 0 0 "[ . 1 . 2]" 1
5 1 3 ILE HB 1 4 GLY H 3.420 . 5.040 3.925 2.932 4.634 . 0 0 "[ . 1 . 2]" 1
6 1 3 ILE MD 1 4 GLY H 4.165 . 6.530 4.446 2.108 5.683 . 0 0 "[ . 1 . 2]" 1
7 1 4 GLY H 1 5 THR H 2.750 . 3.700 3.082 2.378 3.857 0.157 9 0 "[ . 1 . 2]" 1
8 1 4 GLY HA2 1 5 THR H 2.595 . 3.390 3.218 2.129 3.533 0.143 2 0 "[ . 1 . 2]" 1
9 1 4 GLY HA3 1 5 THR H 2.595 . 3.390 2.907 2.117 3.505 0.115 13 0 "[ . 1 . 2]" 1
10 1 5 THR HA 1 6 PRO HD2 2.455 . 3.110 2.395 1.879 3.007 . 0 0 "[ . 1 . 2]" 1
11 1 5 THR HA 1 6 PRO HD3 2.455 . 3.110 2.172 1.780 2.623 0.020 7 0 "[ . 1 . 2]" 1
12 1 5 THR HB 1 6 PRO QD 3.235 . 4.670 3.577 2.451 4.325 . 0 0 "[ . 1 . 2]" 1
13 1 5 THR MG 1 6 PRO QD 4.600 . 7.400 2.694 1.901 3.933 . 0 0 "[ . 1 . 2]" 1
14 1 7 ILE HA 1 8 SER H 2.255 . 2.710 2.237 2.137 2.418 . 0 0 "[ . 1 . 2]" 1
15 1 7 ILE HB 1 8 SER H 2.750 . 3.700 3.284 2.443 3.896 0.196 20 0 "[ . 1 . 2]" 1
16 1 7 ILE MD 1 8 SER H 3.325 . 4.850 4.326 3.581 4.899 0.049 9 0 "[ . 1 . 2]" 1
17 1 7 ILE MD 2 8 GLU H 4.165 . 6.530 5.201 2.742 6.580 0.050 5 0 "[ . 1 . 2]" 1
18 1 7 ILE HG12 1 8 SER H 3.435 . 5.070 4.249 2.273 5.088 0.018 13 0 "[ . 1 . 2]" 1
19 1 7 ILE HG13 1 8 SER H 3.435 . 5.070 3.971 2.347 5.121 0.051 6 0 "[ . 1 . 2]" 1
20 1 7 ILE MG 1 8 SER H 4.150 . 6.500 3.333 1.798 4.025 0.002 10 0 "[ . 1 . 2]" 1
21 1 7 ILE MG 2 8 GLU H 4.165 . 6.530 5.042 2.994 6.359 . 0 0 "[ . 1 . 2]" 1
22 1 8 SER H 1 9 PHE H 3.420 . 5.040 4.355 4.186 4.562 . 0 0 "[ . 1 . 2]" 1
23 1 8 SER H 2 8 GLU H 2.920 . 4.040 3.480 2.921 4.094 0.054 10 0 "[ . 1 . 2]" 1
24 1 8 SER H 2 8 GLU QB 4.090 . 6.380 3.546 2.399 5.401 . 0 0 "[ . 1 . 2]" 1
25 1 8 SER H 2 8 GLU QG 4.090 . 6.380 3.742 2.318 5.146 . 0 0 "[ . 1 . 2]" 1
26 1 8 SER HA 1 9 PHE H 2.160 . 2.620 2.701 2.278 2.931 0.311 14 0 "[ . 1 . 2]" 1
27 1 8 SER HA 1 9 PHE QD 4.030 . 6.260 2.867 2.777 3.049 . 0 0 "[ . 1 . 2]" 1
28 1 8 SER HA 1 9 PHE QE 4.710 . 7.620 3.845 3.628 4.475 . 0 0 "[ . 1 . 2]" 1
29 1 8 SER HB2 1 9 PHE H 2.145 . 2.490 1.940 1.677 2.590 0.123 14 0 "[ . 1 . 2]" 1
30 1 8 SER HB2 2 2 GLY H 2.660 . 3.520 2.599 2.292 3.527 0.007 12 0 "[ . 1 . 2]" 1
31 1 8 SER HB3 1 9 PHE H 2.520 . 3.240 3.273 3.165 3.398 0.158 6 0 "[ . 1 . 2]" 1
32 1 8 SER HB3 2 2 GLY H 3.230 . 4.660 4.095 3.853 4.267 . 0 0 "[ . 1 . 2]" 1
33 1 9 PHE H 2 2 GLY H 2.255 . 2.710 2.753 2.715 2.801 0.091 13 0 "[ . 1 . 2]" 1
34 1 9 PHE H 2 8 GLU HG2 3.650 . 5.500 4.641 3.592 5.445 . 0 0 "[ . 1 . 2]" 1
35 1 9 PHE H 2 8 GLU HG3 3.650 . 5.500 3.613 3.394 3.794 . 0 0 "[ . 1 . 2]" 1
36 1 9 PHE HA 1 10 TYR H 2.100 . 2.400 2.492 2.422 2.555 0.155 17 0 "[ . 1 . 2]" 1
37 1 9 PHE HA 2 7 PRO HA 2.470 . 3.140 2.276 2.151 2.412 . 0 0 "[ . 1 . 2]" 1
38 1 9 PHE HA 2 8 GLU H 2.210 . 2.620 2.561 2.282 2.644 0.024 5 0 "[ . 1 . 2]" 1
39 1 9 PHE HA 2 8 GLU QG 3.080 . 4.360 2.445 2.097 2.744 . 0 0 "[ . 1 . 2]" 1
40 1 9 PHE QB 1 10 TYR H 2.710 . 3.620 2.080 1.956 2.265 . 0 0 "[ . 1 . 2]" 1
41 1 9 PHE QB 2 2 GLY H 4.090 . 6.380 4.367 4.204 4.529 . 0 0 "[ . 1 . 2]" 1
42 1 9 PHE QB 2 4 GLY H 3.205 . 4.610 2.435 2.211 2.592 . 0 0 "[ . 1 . 2]" 1
43 1 9 PHE QB 2 4 GLY HA2 4.090 . 6.380 3.937 3.850 3.983 . 0 0 "[ . 1 . 2]" 1
44 1 9 PHE QB 2 4 GLY HA3 3.405 . 5.010 2.826 2.653 2.958 . 0 0 "[ . 1 . 2]" 1
45 1 9 PHE QB 2 5 HIS H 4.090 . 6.380 2.883 2.779 2.975 . 0 0 "[ . 1 . 2]" 1
46 1 9 PHE QB 2 6 VAL H 3.330 . 4.860 3.403 3.223 3.545 . 0 0 "[ . 1 . 2]" 1
47 1 9 PHE QD 1 10 TYR H 4.710 . 7.620 3.714 3.501 3.815 . 0 0 "[ . 1 . 2]" 1
48 1 9 PHE QD 2 4 GLY HA3 4.710 . 7.620 4.870 4.542 4.997 . 0 0 "[ . 1 . 2]" 1
49 1 9 PHE QD 2 6 VAL H 4.710 . 7.620 3.986 3.603 4.133 . 0 0 "[ . 1 . 2]" 1
50 1 9 PHE QD 2 6 VAL HA 4.710 . 7.620 3.472 3.252 3.633 . 0 0 "[ . 1 . 2]" 1
51 1 9 PHE QD 2 7 PRO HA 3.875 . 5.950 2.822 2.649 3.212 . 0 0 "[ . 1 . 2]" 1
52 1 9 PHE QE 2 4 GLY HA3 4.710 . 7.620 6.857 6.619 7.002 . 0 0 "[ . 1 . 2]" 1
53 1 9 PHE QE 2 7 PRO HA 4.710 . 7.620 3.791 3.650 3.982 . 0 0 "[ . 1 . 2]" 1
54 1 10 TYR H 1 11 GLY QA 4.090 . 6.380 4.710 4.690 4.760 . 0 0 "[ . 1 . 2]" 1
55 1 10 TYR H 2 4 GLY HA3 2.890 . 3.980 2.987 2.894 3.106 . 0 0 "[ . 1 . 2]" 1
56 1 10 TYR H 2 6 VAL H 2.285 . 2.770 2.812 2.789 2.834 0.064 14 0 "[ . 1 . 2]" 1
57 1 10 TYR H 2 6 VAL HB 2.815 . 3.830 3.543 3.418 3.682 . 0 0 "[ . 1 . 2]" 1
58 1 10 TYR H 2 6 VAL MG1 3.650 . 5.500 4.554 4.476 4.618 . 0 0 "[ . 1 . 2]" 1
59 1 10 TYR H 2 6 VAL MG2 3.650 . 5.500 4.375 4.241 4.498 . 0 0 "[ . 1 . 2]" 1
60 1 10 TYR H 2 7 PRO HA 2.955 . 4.110 4.091 3.996 4.142 0.032 5 0 "[ . 1 . 2]" 1
61 1 10 TYR H 2 8 GLU H 3.650 . 5.500 4.715 4.236 4.904 . 0 0 "[ . 1 . 2]" 1
62 1 10 TYR H 2 8 GLU QB 4.090 . 6.380 5.424 4.636 5.808 . 0 0 "[ . 1 . 2]" 1
63 1 10 TYR H 2 8 GLU HG2 3.385 . 4.970 4.267 3.407 4.996 0.026 12 0 "[ . 1 . 2]" 1
64 1 10 TYR H 2 8 GLU HG3 3.385 . 4.970 4.446 3.966 5.062 0.092 3 0 "[ . 1 . 2]" 1
65 1 10 TYR HA 1 11 GLY H 2.115 . 2.430 2.377 2.342 2.406 . 0 0 "[ . 1 . 2]" 1
66 1 10 TYR HB2 1 11 GLY H 2.580 . 3.560 2.385 2.359 2.429 . 0 0 "[ . 1 . 2]" 1
67 1 10 TYR HB2 2 2 GLY H 3.650 . 5.500 5.214 5.067 5.483 . 0 0 "[ . 1 . 2]" 1
68 1 10 TYR HB2 2 8 GLU HG2 4.525 . 7.250 4.865 4.563 5.101 . 0 0 "[ . 1 . 2]" 1
69 1 10 TYR HB2 2 8 GLU HG3 4.525 . 7.250 5.668 4.894 6.445 . 0 0 "[ . 1 . 2]" 1
70 1 10 TYR HB3 1 11 GLY H 2.580 . 3.560 3.717 3.647 3.744 0.184 1 0 "[ . 1 . 2]" 1
71 1 10 TYR HB3 2 2 GLY H 3.650 . 5.500 3.789 3.651 4.004 . 0 0 "[ . 1 . 2]" 1
72 1 10 TYR HB3 2 8 GLU HG2 4.525 . 7.250 3.389 3.112 3.769 . 0 0 "[ . 1 . 2]" 1
73 1 10 TYR HB3 2 8 GLU HG3 4.525 . 7.250 4.017 3.230 4.744 . 0 0 "[ . 1 . 2]" 1
74 1 10 TYR QD 1 11 GLY H 4.440 . 7.080 3.236 3.063 3.536 . 0 0 "[ . 1 . 2]" 1
75 1 10 TYR QD 1 11 GLY QA 5.160 . 8.520 2.844 2.727 3.008 . 0 0 "[ . 1 . 2]" 1
76 1 10 TYR QD 2 6 VAL HB 4.720 . 7.640 3.219 2.430 3.489 . 0 0 "[ . 1 . 2]" 1
77 1 10 TYR QD 2 6 VAL MG1 5.235 . 8.670 4.043 3.801 4.147 . 0 0 "[ . 1 . 2]" 1
78 1 10 TYR QD 2 6 VAL MG2 5.235 . 8.670 3.716 3.228 3.918 . 0 0 "[ . 1 . 2]" 1
79 1 10 TYR QD 2 8 GLU HA 4.330 . 6.860 3.412 2.769 3.926 . 0 0 "[ . 1 . 2]" 1
80 1 10 TYR QD 2 8 GLU QB 5.160 . 8.520 2.960 1.778 3.879 0.022 18 0 "[ . 1 . 2]" 1
81 1 10 TYR QD 2 8 GLU HG2 4.395 . 6.990 1.852 1.746 2.121 0.054 12 0 "[ . 1 . 2]" 1
82 1 10 TYR QD 2 8 GLU HG3 4.395 . 6.990 2.832 1.976 3.541 . 0 0 "[ . 1 . 2]" 1
83 1 10 TYR QE 2 6 VAL HB 4.715 . 7.630 2.840 1.966 3.127 . 0 0 "[ . 1 . 2]" 1
84 1 10 TYR QE 2 6 VAL MG1 5.230 . 8.660 2.806 2.095 2.983 . 0 0 "[ . 1 . 2]" 1
85 1 10 TYR QE 2 6 VAL MG2 5.230 . 8.660 3.220 2.900 3.432 . 0 0 "[ . 1 . 2]" 1
86 1 10 TYR QE 2 8 GLU HA 4.515 . 7.230 2.344 1.910 2.982 . 0 0 "[ . 1 . 2]" 1
87 1 11 GLY H 2 4 GLY HA3 3.295 . 4.790 3.553 3.389 3.802 . 0 0 "[ . 1 . 2]" 1
88 2 2 GLY H 2 3 ALA H 3.185 . 4.570 3.898 3.823 3.994 . 0 0 "[ . 1 . 2]" 1
89 2 2 GLY H 2 8 GLU QB 4.090 . 6.380 5.065 4.922 5.236 . 0 0 "[ . 1 . 2]" 1
90 2 2 GLY H 2 8 GLU HG2 3.570 . 5.340 4.516 3.772 5.128 . 0 0 "[ . 1 . 2]" 1
91 2 2 GLY H 2 8 GLU QG 3.405 . 5.010 3.644 3.392 3.898 . 0 0 "[ . 1 . 2]" 1
92 2 2 GLY H 2 8 GLU HG3 3.570 . 5.340 3.898 3.640 4.048 . 0 0 "[ . 1 . 2]" 1
93 2 2 GLY HA2 2 3 ALA H 2.380 . 2.960 3.132 3.097 3.158 0.198 8 0 "[ . 1 . 2]" 1
94 2 2 GLY HA3 2 3 ALA H 2.380 . 2.960 2.102 2.088 2.121 . 0 0 "[ . 1 . 2]" 1
95 2 3 ALA HA 2 4 GLY H 2.315 . 2.830 2.201 2.183 2.214 . 0 0 "[ . 1 . 2]" 1
96 2 4 GLY HA2 2 5 HIS H 2.425 . 3.050 3.036 3.003 3.055 0.005 5 0 "[ . 1 . 2]" 1
97 2 4 GLY HA3 2 5 HIS H 2.255 . 2.710 2.209 2.194 2.228 . 0 0 "[ . 1 . 2]" 1
98 2 4 GLY HA3 2 6 VAL H 2.970 . 4.140 3.970 3.901 4.020 . 0 0 "[ . 1 . 2]" 1
99 2 5 HIS H 2 6 VAL H 2.180 . 2.560 1.989 1.950 2.013 . 0 0 "[ . 1 . 2]" 1
100 2 5 HIS H 2 6 VAL QG 4.945 . 8.090 3.738 3.642 3.842 . 0 0 "[ . 1 . 2]" 1
101 2 5 HIS HB2 2 6 VAL H 2.705 . 3.610 2.570 2.527 2.616 . 0 0 "[ . 1 . 2]" 1
102 2 5 HIS HB2 2 6 VAL QG 4.945 . 8.090 2.826 2.711 2.980 . 0 0 "[ . 1 . 2]" 1
103 2 5 HIS HB3 2 6 VAL H 3.185 . 4.570 3.609 3.563 3.735 . 0 0 "[ . 1 . 2]" 1
104 2 5 HIS HD2 2 6 VAL QG 4.945 . 8.090 5.560 4.592 5.783 . 0 0 "[ . 1 . 2]" 1
105 2 6 VAL HA 2 7 PRO HD2 2.470 . 3.140 2.498 2.025 2.698 . 0 0 "[ . 1 . 2]" 1
106 2 6 VAL HA 2 7 PRO HD3 2.470 . 3.140 1.965 1.794 2.415 0.006 14 0 "[ . 1 . 2]" 1
107 2 6 VAL HB 2 7 PRO QD 3.795 . 5.790 4.018 3.958 4.049 . 0 0 "[ . 1 . 2]" 1
108 2 6 VAL QG 2 8 GLU H 4.945 . 8.090 4.957 4.662 5.053 . 0 0 "[ . 1 . 2]" 1
109 2 6 VAL MG1 2 7 PRO HD2 5.040 . 8.280 2.078 1.830 2.380 . 0 0 "[ . 1 . 2]" 1
110 2 6 VAL MG1 2 7 PRO HD3 5.040 . 8.280 3.070 2.832 3.481 . 0 0 "[ . 1 . 2]" 1
111 2 6 VAL MG2 2 7 PRO HD2 5.040 . 8.280 4.103 3.688 4.281 . 0 0 "[ . 1 . 2]" 1
112 2 6 VAL MG2 2 7 PRO HD3 5.040 . 8.280 4.076 3.900 4.509 . 0 0 "[ . 1 . 2]" 1
113 2 7 PRO HA 2 8 GLU H 2.180 . 2.560 2.158 2.119 2.190 . 0 0 "[ . 1 . 2]" 1
114 2 8 GLU H 2 9 TYR H 2.625 . 3.650 3.431 3.192 3.575 . 0 0 "[ . 1 . 2]" 1
115 2 8 GLU HA 2 9 TYR H 2.145 . 2.890 2.513 2.278 2.582 . 0 0 "[ . 1 . 2]" 1
116 2 8 GLU QB 2 9 TYR H 2.990 . 4.180 3.896 3.816 3.951 . 0 0 "[ . 1 . 2]" 1
117 2 8 GLU HG2 2 9 TYR H 3.435 . 5.070 4.974 4.811 5.214 0.144 5 0 "[ . 1 . 2]" 1
118 2 8 GLU HG3 2 9 TYR H 3.435 . 5.070 4.958 4.563 5.175 0.105 13 0 "[ . 1 . 2]" 1
119 2 9 TYR HA 2 10 PHE H 2.180 . 2.560 2.273 2.167 2.338 . 0 0 "[ . 1 . 2]" 1
120 2 9 TYR HB2 2 10 PHE H 2.735 . 3.670 3.565 2.702 3.853 0.183 18 0 "[ . 1 . 2]" 1
121 2 9 TYR HB3 2 10 PHE H 2.735 . 3.670 3.641 2.624 3.812 0.142 5 0 "[ . 1 . 2]" 1
stop_
save_
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