NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
377436 |
1g92   |
4921 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1g92
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 262
_Distance_constraint_stats_list.Viol_total 391.772
_Distance_constraint_stats_list.Viol_max 0.684
_Distance_constraint_stats_list.Viol_rms 0.0567
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0148
_Distance_constraint_stats_list.Viol_average_violations_only 0.1495
_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 2.723 0.684 8 2 "[ . +-1]"
1 2 LEU 1.788 0.544 6 1 "[ .+ 1]"
1 3 PRO 2.696 0.419 7 0 "[ . 1]"
1 4 LEU 1.921 0.684 8 2 "[ . +-1]"
1 5 LEU 0.672 0.544 6 1 "[ .+ 1]"
1 6 ILE 2.197 0.419 7 0 "[ . 1]"
1 7 LEU 0.603 0.177 5 0 "[ . 1]"
1 8 GLY 4.084 0.238 8 0 "[ . 1]"
1 9 SER 3.590 0.252 5 0 "[ . 1]"
1 10 LEU 2.159 0.252 5 0 "[ . 1]"
1 11 LEU 0.000 0.000 . 0 "[ . 1]"
1 12 MET 0.029 0.029 3 0 "[ . 1]"
1 13 THR 3.053 0.309 2 0 "[ . 1]"
1 14 PRO 1.183 0.309 2 0 "[ . 1]"
1 15 PRO 1.480 0.153 2 0 "[ . 1]"
1 16 VAL 5.300 0.580 8 1 "[ . + 1]"
1 17 ILE 3.264 0.580 8 1 "[ . + 1]"
1 18 GLN 4.287 0.289 7 0 "[ . 1]"
1 19 ALA 1.915 0.364 6 0 "[ . 1]"
1 20 ILE 0.156 0.080 3 0 "[ . 1]"
1 21 HIS 1.237 0.255 8 0 "[ . 1]"
1 22 ASP 9.853 0.404 3 0 "[ . 1]"
1 23 ALA 2.852 0.236 8 0 "[ . 1]"
1 24 GLN 6.455 0.426 6 0 "[ . 1]"
1 25 ARG 4.532 0.426 6 0 "[ . 1]"
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 LEU H 2.900 . 2.900 2.872 2.627 3.100 0.200 7 0 "[ . 1]" 1
2 1 1 PHE HA 1 2 LEU QB 5.600 . 5.600 4.428 4.018 4.838 . 0 0 "[ . 1]" 1
3 1 1 PHE HA 1 3 PRO HD2 5.500 . 5.500 4.116 3.877 4.439 . 0 0 "[ . 1]" 1
4 1 1 PHE HA 1 3 PRO QG 6.400 . 6.400 5.727 5.441 6.071 . 0 0 "[ . 1]" 1
5 1 1 PHE HA 1 5 LEU HG 5.500 . 5.500 4.028 2.967 5.238 . 0 0 "[ . 1]" 1
6 1 1 PHE QB 1 2 LEU H 5.200 . 5.200 2.659 1.821 4.063 . 0 0 "[ . 1]" 1
7 1 1 PHE QB 1 3 PRO QG 7.200 . 7.200 4.841 4.372 5.563 . 0 0 "[ . 1]" 1
8 1 1 PHE QB 1 4 LEU H 6.400 . 6.400 4.507 2.949 5.794 . 0 0 "[ . 1]" 1
9 1 1 PHE QB 1 5 LEU MD1 7.400 . 7.400 4.912 4.245 5.710 . 0 0 "[ . 1]" 1
10 1 1 PHE QB 1 5 LEU HG 5.900 . 5.900 4.318 3.207 5.147 . 0 0 "[ . 1]" 1
11 1 1 PHE QD 1 2 LEU H 7.600 . 7.600 2.681 1.931 4.245 . 0 0 "[ . 1]" 1
12 1 1 PHE QD 1 3 PRO HA 7.600 . 7.600 5.425 4.212 7.058 . 0 0 "[ . 1]" 1
13 1 1 PHE QD 1 3 PRO HD2 7.600 . 7.600 2.631 1.923 3.894 . 0 0 "[ . 1]" 1
14 1 1 PHE QD 1 3 PRO HD3 7.600 . 7.600 3.329 2.373 4.118 . 0 0 "[ . 1]" 1
15 1 1 PHE QD 1 3 PRO QG 8.500 . 8.500 3.384 2.866 4.348 . 0 0 "[ . 1]" 1
16 1 1 PHE QD 1 4 LEU H 7.600 . 7.600 3.414 1.116 5.476 0.684 8 2 "[ . +-1]" 1
17 1 1 PHE QD 1 5 LEU MD1 8.700 . 8.700 6.160 5.672 6.787 . 0 0 "[ . 1]" 1
18 1 1 PHE QD 1 5 LEU HG 7.000 . 7.000 5.916 5.296 6.336 . 0 0 "[ . 1]" 1
19 1 1 PHE QE 1 3 PRO HA 7.600 . 7.600 5.784 5.038 7.139 . 0 0 "[ . 1]" 1
20 1 1 PHE QE 1 3 PRO HB2 7.600 . 7.600 4.630 3.441 6.582 . 0 0 "[ . 1]" 1
21 1 1 PHE QE 1 3 PRO HD2 7.600 . 7.600 3.215 2.460 4.550 . 0 0 "[ . 1]" 1
22 1 1 PHE QE 1 3 PRO HD3 7.600 . 7.600 3.341 2.234 4.111 . 0 0 "[ . 1]" 1
23 1 1 PHE QE 1 3 PRO QG 8.500 . 8.500 2.523 1.661 4.022 0.139 4 0 "[ . 1]" 1
24 1 1 PHE QE 1 5 LEU QB 7.600 . 7.600 6.137 5.525 7.231 . 0 0 "[ . 1]" 1
25 1 2 LEU H 1 2 LEU HA 3.100 . 3.100 2.720 2.396 2.938 . 0 0 "[ . 1]" 1
26 1 2 LEU H 1 3 PRO HD2 4.500 . 4.500 2.276 1.705 3.322 0.095 4 0 "[ . 1]" 1
27 1 2 LEU H 1 3 PRO HD3 4.300 . 4.300 2.960 2.561 3.720 . 0 0 "[ . 1]" 1
28 1 2 LEU H 1 5 LEU QB 5.500 . 5.500 3.380 2.271 4.200 . 0 0 "[ . 1]" 1
29 1 2 LEU HA 1 3 PRO HD2 4.100 . 4.100 4.017 3.947 4.055 . 0 0 "[ . 1]" 1
30 1 2 LEU HA 1 3 PRO HD3 4.000 . 4.000 3.789 3.750 3.830 . 0 0 "[ . 1]" 1
31 1 2 LEU HA 1 4 LEU H 5.500 . 5.500 5.236 4.816 5.684 0.184 6 0 "[ . 1]" 1
32 1 2 LEU HA 1 5 LEU QB 3.200 . 3.200 3.063 2.597 3.744 0.544 6 1 "[ .+ 1]" 1
33 1 2 LEU HA 1 6 ILE MD 6.500 . 6.500 4.223 2.637 5.234 . 0 0 "[ . 1]" 1
34 1 2 LEU QB 1 4 LEU H 6.400 . 6.400 4.679 4.442 5.527 . 0 0 "[ . 1]" 1
35 1 2 LEU QB 1 5 LEU H 6.400 . 6.400 4.894 4.620 5.656 . 0 0 "[ . 1]" 1
36 1 2 LEU MD2 1 3 PRO HB3 6.500 . 6.500 5.077 4.270 5.511 . 0 0 "[ . 1]" 1
37 1 3 PRO HA 1 6 ILE H 5.500 . 5.500 3.690 3.148 4.228 . 0 0 "[ . 1]" 1
38 1 3 PRO HA 1 6 ILE MD 4.400 . 4.400 2.405 1.944 3.329 . 0 0 "[ . 1]" 1
39 1 3 PRO HA 1 6 ILE HG12 5.500 . 5.500 2.277 1.425 3.079 0.375 8 0 "[ . 1]" 1
40 1 3 PRO HA 1 6 ILE MG 6.500 . 6.500 3.859 3.213 4.394 . 0 0 "[ . 1]" 1
41 1 3 PRO HB2 1 4 LEU MD2 6.500 . 6.500 4.310 2.575 5.388 . 0 0 "[ . 1]" 1
42 1 3 PRO HB2 1 6 ILE MD 6.500 . 6.500 4.421 3.645 5.388 . 0 0 "[ . 1]" 1
43 1 3 PRO HB3 1 6 ILE MD 6.500 . 6.500 3.694 2.707 4.372 . 0 0 "[ . 1]" 1
44 1 3 PRO HD2 1 6 ILE MD 6.500 . 6.500 5.284 4.756 5.523 . 0 0 "[ . 1]" 1
45 1 3 PRO HD3 1 6 ILE H 5.500 . 5.500 5.663 5.335 5.919 0.419 7 0 "[ . 1]" 1
46 1 3 PRO HD3 1 6 ILE MD 6.500 . 6.500 4.762 3.854 5.201 . 0 0 "[ . 1]" 1
47 1 3 PRO HD3 1 6 ILE MG 6.500 . 6.500 5.282 4.329 5.709 . 0 0 "[ . 1]" 1
48 1 5 LEU H 1 5 LEU MD1 5.400 . 5.400 4.139 3.938 4.279 . 0 0 "[ . 1]" 1
49 1 5 LEU H 1 5 LEU MD2 5.000 . 5.000 3.302 2.341 4.252 . 0 0 "[ . 1]" 1
50 1 5 LEU H 1 5 LEU HG 5.500 . 5.500 4.388 3.981 5.195 . 0 0 "[ . 1]" 1
51 1 5 LEU H 1 6 ILE H 3.500 . 3.500 2.596 2.000 2.798 . 0 0 "[ . 1]" 1
52 1 5 LEU H 1 6 ILE MD 6.500 . 6.500 4.976 4.451 5.182 . 0 0 "[ . 1]" 1
53 1 5 LEU H 1 6 ILE HG12 5.500 . 5.500 3.741 2.878 4.474 . 0 0 "[ . 1]" 1
54 1 5 LEU H 1 8 GLY H 5.500 . 5.500 4.537 4.000 4.813 . 0 0 "[ . 1]" 1
55 1 5 LEU HA 1 5 LEU MD1 3.700 . 3.700 2.354 2.040 2.766 . 0 0 "[ . 1]" 1
56 1 5 LEU HA 1 6 ILE H 5.500 . 5.500 3.629 3.613 3.637 . 0 0 "[ . 1]" 1
57 1 5 LEU QB 1 6 ILE H 5.500 . 5.500 2.518 2.390 2.622 . 0 0 "[ . 1]" 1
58 1 6 ILE H 1 6 ILE HG12 4.000 . 4.000 2.018 1.871 2.680 . 0 0 "[ . 1]" 1
59 1 6 ILE H 1 6 ILE HG13 5.500 . 5.500 3.037 1.797 3.274 0.003 9 0 "[ . 1]" 1
60 1 6 ILE H 1 7 LEU H 3.300 . 3.300 2.638 2.551 2.674 . 0 0 "[ . 1]" 1
61 1 6 ILE H 1 7 LEU QB 6.400 . 6.400 4.360 4.225 4.604 . 0 0 "[ . 1]" 1
62 1 6 ILE HA 1 7 LEU H 3.800 . 3.800 3.578 3.555 3.588 . 0 0 "[ . 1]" 1
63 1 6 ILE HA 1 8 GLY H 5.500 . 5.500 4.560 4.266 4.709 . 0 0 "[ . 1]" 1
64 1 6 ILE HA 1 9 SER H 3.700 . 3.700 3.334 3.189 3.445 . 0 0 "[ . 1]" 1
65 1 6 ILE HA 1 10 LEU H 5.500 . 5.500 5.011 4.166 5.244 . 0 0 "[ . 1]" 1
66 1 6 ILE MD 1 7 LEU H 6.500 . 6.500 3.834 2.769 4.068 . 0 0 "[ . 1]" 1
67 1 6 ILE HG13 1 7 LEU H 5.500 . 5.500 2.378 2.104 2.589 . 0 0 "[ . 1]" 1
68 1 6 ILE MG 1 7 LEU H 6.500 . 6.500 4.054 4.014 4.159 . 0 0 "[ . 1]" 1
69 1 6 ILE MG 1 9 SER H 6.500 . 6.500 5.058 4.981 5.107 . 0 0 "[ . 1]" 1
70 1 7 LEU H 1 7 LEU HA 3.000 . 3.000 2.791 2.772 2.815 . 0 0 "[ . 1]" 1
71 1 7 LEU H 1 7 LEU QB 3.700 . 3.700 2.176 2.129 2.315 . 0 0 "[ . 1]" 1
72 1 7 LEU H 1 8 GLY H 3.400 . 3.400 2.749 2.654 2.813 . 0 0 "[ . 1]" 1
73 1 7 LEU H 1 10 LEU HG 5.500 . 5.500 5.465 5.260 5.677 0.177 5 0 "[ . 1]" 1
74 1 7 LEU HA 1 8 GLY H 3.600 . 3.600 3.624 3.606 3.634 0.034 4 0 "[ . 1]" 1
75 1 7 LEU QB 1 8 GLY H 4.000 . 4.000 2.511 2.431 2.657 . 0 0 "[ . 1]" 1
76 1 7 LEU QB 1 9 SER H 6.400 . 6.400 4.676 4.574 4.895 . 0 0 "[ . 1]" 1
77 1 7 LEU QB 1 10 LEU H 6.400 . 6.400 4.874 4.475 5.169 . 0 0 "[ . 1]" 1
78 1 7 LEU QD 1 8 GLY H 7.600 . 7.600 3.653 3.009 4.172 . 0 0 "[ . 1]" 1
79 1 8 GLY H 1 8 GLY HA2 2.600 . 2.600 2.769 2.751 2.792 0.192 8 0 "[ . 1]" 1
80 1 8 GLY H 1 8 GLY HA3 2.800 . 2.800 2.247 2.246 2.249 . 0 0 "[ . 1]" 1
81 1 8 GLY H 1 9 SER H 3.400 . 3.400 2.789 2.763 2.829 . 0 0 "[ . 1]" 1
82 1 8 GLY H 1 10 LEU H 5.500 . 5.500 4.056 3.624 4.258 . 0 0 "[ . 1]" 1
83 1 8 GLY HA2 1 9 SER H 3.400 . 3.400 3.615 3.601 3.638 0.238 8 0 "[ . 1]" 1
84 1 8 GLY HA2 1 10 LEU H 5.500 . 5.500 3.655 3.550 3.864 . 0 0 "[ . 1]" 1
85 1 8 GLY HA3 1 9 SER H 3.600 . 3.600 2.898 2.783 2.952 . 0 0 "[ . 1]" 1
86 1 9 SER H 1 9 SER HA 3.000 . 3.000 2.882 2.852 2.891 . 0 0 "[ . 1]" 1
87 1 9 SER H 1 9 SER HB2 3.100 . 3.100 2.636 2.494 2.672 . 0 0 "[ . 1]" 1
88 1 9 SER H 1 9 SER HB3 3.200 . 3.200 2.530 2.459 2.586 . 0 0 "[ . 1]" 1
89 1 9 SER H 1 10 LEU HB2 5.500 . 5.500 3.921 3.850 4.150 . 0 0 "[ . 1]" 1
90 1 9 SER H 1 10 LEU HB3 5.500 . 5.500 5.332 5.242 5.413 . 0 0 "[ . 1]" 1
91 1 9 SER HB3 1 10 LEU H 3.900 . 3.900 4.008 3.535 4.152 0.252 5 0 "[ . 1]" 1
92 1 10 LEU HA 1 13 THR H 5.500 . 5.500 4.354 3.294 5.208 . 0 0 "[ . 1]" 1
93 1 10 LEU HA 1 15 PRO QD 6.400 . 6.400 4.947 4.041 5.529 . 0 0 "[ . 1]" 1
94 1 10 LEU HB2 1 10 LEU HG 2.400 . 2.400 2.436 2.418 2.467 0.067 10 0 "[ . 1]" 1
95 1 10 LEU HB3 1 10 LEU HG 2.600 . 2.600 2.427 2.397 2.445 . 0 0 "[ . 1]" 1
96 1 11 LEU H 1 12 MET H 3.200 . 3.200 2.477 2.148 2.974 . 0 0 "[ . 1]" 1
97 1 11 LEU HB2 1 12 MET H 5.500 . 5.500 3.211 2.204 4.572 . 0 0 "[ . 1]" 1
98 1 11 LEU QD 1 12 MET HG2 7.600 . 7.600 4.809 2.874 5.568 . 0 0 "[ . 1]" 1
99 1 12 MET H 1 12 MET QB 3.800 . 3.800 2.474 2.278 2.673 . 0 0 "[ . 1]" 1
100 1 12 MET H 1 12 MET HG2 4.300 . 4.300 4.056 3.680 4.329 0.029 3 0 "[ . 1]" 1
101 1 12 MET H 1 12 MET HG3 3.800 . 3.800 3.056 2.512 3.499 . 0 0 "[ . 1]" 1
102 1 12 MET H 1 13 THR H 3.500 . 3.500 2.345 2.119 2.693 . 0 0 "[ . 1]" 1
103 1 12 MET HA 1 12 MET HG2 4.100 . 4.100 2.465 2.414 2.505 . 0 0 "[ . 1]" 1
104 1 12 MET HA 1 12 MET HG3 3.900 . 3.900 2.961 2.906 3.030 . 0 0 "[ . 1]" 1
105 1 12 MET QB 1 13 THR H 4.700 . 4.700 2.560 2.015 3.878 . 0 0 "[ . 1]" 1
106 1 12 MET HG2 1 13 THR H 5.500 . 5.500 4.953 4.700 5.283 . 0 0 "[ . 1]" 1
107 1 12 MET HG3 1 13 THR H 5.500 . 5.500 4.466 4.297 5.033 . 0 0 "[ . 1]" 1
108 1 13 THR H 1 13 THR HA 2.700 . 2.700 2.887 2.823 2.910 0.210 7 0 "[ . 1]" 1
109 1 13 THR H 1 13 THR HB 3.100 . 3.100 2.809 2.118 3.057 . 0 0 "[ . 1]" 1
110 1 13 THR H 1 13 THR MG 4.700 . 4.700 3.840 2.880 4.013 . 0 0 "[ . 1]" 1
111 1 13 THR H 1 14 PRO HD3 4.500 . 4.500 4.409 4.108 4.809 0.309 2 0 "[ . 1]" 1
112 1 13 THR HA 1 14 PRO HD2 3.600 . 3.600 2.457 2.278 2.915 . 0 0 "[ . 1]" 1
113 1 13 THR HA 1 14 PRO HD3 3.600 . 3.600 1.915 1.883 2.107 . 0 0 "[ . 1]" 1
114 1 13 THR HA 1 14 PRO HG2 5.500 . 5.500 4.454 4.347 4.784 . 0 0 "[ . 1]" 1
115 1 13 THR HA 1 16 VAL MG1 6.500 . 6.500 4.693 4.540 5.015 . 0 0 "[ . 1]" 1
116 1 13 THR HA 1 16 VAL MG2 6.500 . 6.500 5.451 5.312 6.168 . 0 0 "[ . 1]" 1
117 1 13 THR HB 1 14 PRO HD2 4.100 . 4.100 4.130 3.737 4.315 0.215 8 0 "[ . 1]" 1
118 1 13 THR HB 1 14 PRO HD3 5.500 . 5.500 4.615 4.179 4.733 . 0 0 "[ . 1]" 1
119 1 13 THR HB 1 16 VAL MG1 6.100 . 6.100 5.047 4.251 5.432 . 0 0 "[ . 1]" 1
120 1 13 THR MG 1 14 PRO HA 6.500 . 6.500 4.279 3.773 4.598 . 0 0 "[ . 1]" 1
121 1 13 THR MG 1 14 PRO HB2 6.300 . 6.300 4.761 4.323 5.167 . 0 0 "[ . 1]" 1
122 1 13 THR MG 1 14 PRO HD2 4.700 . 4.700 2.035 1.791 2.408 0.009 5 0 "[ . 1]" 1
123 1 13 THR MG 1 14 PRO HD3 4.700 . 4.700 3.062 2.823 3.351 . 0 0 "[ . 1]" 1
124 1 13 THR MG 1 14 PRO HG3 6.500 . 6.500 4.439 4.180 4.811 . 0 0 "[ . 1]" 1
125 1 13 THR MG 1 16 VAL H 6.500 . 6.500 3.505 3.007 3.711 . 0 0 "[ . 1]" 1
126 1 13 THR MG 1 16 VAL HA 6.500 . 6.500 5.336 4.887 5.652 . 0 0 "[ . 1]" 1
127 1 13 THR MG 1 16 VAL HB 5.600 . 5.600 4.624 3.377 5.128 . 0 0 "[ . 1]" 1
128 1 13 THR MG 1 16 VAL MG1 7.600 . 7.600 2.715 2.339 3.044 . 0 0 "[ . 1]" 1
129 1 13 THR MG 1 17 ILE QG 7.400 . 7.400 5.241 4.498 5.533 . 0 0 "[ . 1]" 1
130 1 14 PRO HA 1 15 PRO QD 5.200 . 5.200 2.159 2.064 2.319 . 0 0 "[ . 1]" 1
131 1 14 PRO HA 1 15 PRO HG2 5.500 . 5.500 4.860 4.755 5.027 . 0 0 "[ . 1]" 1
132 1 14 PRO HA 1 16 VAL H 5.500 . 5.500 4.440 4.378 4.542 . 0 0 "[ . 1]" 1
133 1 14 PRO HB3 1 15 PRO QD 6.400 . 6.400 2.558 2.420 2.664 . 0 0 "[ . 1]" 1
134 1 14 PRO HB3 1 16 VAL H 5.500 . 5.500 5.237 5.155 5.375 . 0 0 "[ . 1]" 1
135 1 14 PRO HD2 1 15 PRO QD 6.400 . 6.400 5.033 4.846 5.130 . 0 0 "[ . 1]" 1
136 1 14 PRO HG2 1 15 PRO QD 6.300 . 6.300 4.017 3.625 4.252 . 0 0 "[ . 1]" 1
137 1 15 PRO HA 1 16 VAL H 3.500 . 3.500 2.567 2.512 2.603 . 0 0 "[ . 1]" 1
138 1 15 PRO HA 1 18 GLN QB 6.400 . 6.400 4.093 3.714 4.990 . 0 0 "[ . 1]" 1
139 1 15 PRO HB2 1 16 VAL H 4.300 . 4.300 4.448 4.437 4.453 0.153 2 0 "[ . 1]" 1
140 1 15 PRO HB3 1 16 VAL H 5.500 . 5.500 4.698 4.673 4.712 . 0 0 "[ . 1]" 1
141 1 15 PRO QD 1 16 VAL H 5.800 . 5.800 4.040 3.976 4.138 . 0 0 "[ . 1]" 1
142 1 15 PRO HG2 1 16 VAL H 5.500 . 5.500 5.168 5.124 5.231 . 0 0 "[ . 1]" 1
143 1 16 VAL H 1 16 VAL HA 3.100 . 3.100 2.779 2.764 2.807 . 0 0 "[ . 1]" 1
144 1 16 VAL H 1 17 ILE H 4.500 . 4.500 2.946 2.683 4.590 0.090 1 0 "[ . 1]" 1
145 1 16 VAL H 1 19 ALA H 4.700 . 4.700 4.244 3.968 4.628 . 0 0 "[ . 1]" 1
146 1 16 VAL H 1 19 ALA MB 6.500 . 6.500 3.930 3.458 4.252 . 0 0 "[ . 1]" 1
147 1 16 VAL HA 1 16 VAL HB 3.000 . 3.000 2.495 2.433 2.517 . 0 0 "[ . 1]" 1
148 1 16 VAL HA 1 17 ILE H 4.300 . 4.300 3.523 2.631 3.625 . 0 0 "[ . 1]" 1
149 1 16 VAL HA 1 17 ILE QG 6.400 . 6.400 4.865 4.188 5.163 . 0 0 "[ . 1]" 1
150 1 16 VAL HA 1 19 ALA H 3.400 . 3.400 2.891 2.712 3.220 . 0 0 "[ . 1]" 1
151 1 16 VAL HA 1 19 ALA HA 5.500 . 5.500 4.674 4.314 5.246 . 0 0 "[ . 1]" 1
152 1 16 VAL HA 1 19 ALA MB 6.500 . 6.500 1.862 1.436 2.447 0.364 6 0 "[ . 1]" 1
153 1 16 VAL HA 1 21 HIS H 5.500 . 5.500 5.398 5.056 5.755 0.255 8 0 "[ . 1]" 1
154 1 16 VAL HB 1 17 ILE H 3.300 . 3.300 3.454 2.168 3.880 0.580 8 1 "[ . + 1]" 1
155 1 16 VAL HB 1 17 ILE QG 6.400 . 6.400 4.776 2.809 5.411 . 0 0 "[ . 1]" 1
156 1 16 VAL MG1 1 17 ILE H 5.900 . 5.900 3.732 1.911 4.013 . 0 0 "[ . 1]" 1
157 1 16 VAL MG1 1 17 ILE QG 7.400 . 7.400 4.667 3.216 4.988 . 0 0 "[ . 1]" 1
158 1 16 VAL MG1 1 19 ALA H 6.500 . 6.500 4.656 4.487 4.948 . 0 0 "[ . 1]" 1
159 1 16 VAL MG1 1 19 ALA MB 6.400 . 6.400 3.312 2.885 4.475 . 0 0 "[ . 1]" 1
160 1 16 VAL MG2 1 17 ILE H 6.500 . 6.500 2.204 1.820 3.511 . 0 0 "[ . 1]" 1
161 1 16 VAL MG2 1 17 ILE HB 6.500 . 6.500 4.415 3.414 5.603 . 0 0 "[ . 1]" 1
162 1 16 VAL MG2 1 17 ILE QG 7.400 . 7.400 2.976 2.175 4.933 . 0 0 "[ . 1]" 1
163 1 16 VAL MG2 1 19 ALA H 6.500 . 6.500 4.665 4.412 5.010 . 0 0 "[ . 1]" 1
164 1 16 VAL MG2 1 19 ALA MB 7.600 . 7.600 4.214 3.140 4.702 . 0 0 "[ . 1]" 1
165 1 17 ILE HA 1 19 ALA H 5.500 . 5.500 4.777 4.671 5.074 . 0 0 "[ . 1]" 1
166 1 17 ILE HB 1 18 GLN HE21 5.500 . 5.500 4.851 3.061 5.604 0.104 6 0 "[ . 1]" 1
167 1 17 ILE MD 1 18 GLN QB 7.400 . 7.400 4.931 4.009 5.639 . 0 0 "[ . 1]" 1
168 1 17 ILE MD 1 18 GLN HE21 6.500 . 6.500 3.799 3.027 4.980 . 0 0 "[ . 1]" 1
169 1 18 GLN H 1 18 GLN HG2 3.500 . 3.500 3.280 1.981 3.648 0.148 4 0 "[ . 1]" 1
170 1 18 GLN H 1 18 GLN HG3 5.500 . 5.500 2.880 2.416 4.051 . 0 0 "[ . 1]" 1
171 1 18 GLN H 1 22 ASP H 5.500 . 5.500 5.689 5.607 5.789 0.289 7 0 "[ . 1]" 1
172 1 18 GLN HA 1 19 ALA H 4.200 . 4.200 3.584 3.535 3.612 . 0 0 "[ . 1]" 1
173 1 18 GLN HA 1 20 ILE MD 5.300 . 5.300 3.928 3.430 4.348 . 0 0 "[ . 1]" 1
174 1 18 GLN HA 1 21 HIS H 3.600 . 3.600 3.177 3.041 3.290 . 0 0 "[ . 1]" 1
175 1 18 GLN HA 1 21 HIS HD2 5.500 . 5.500 3.800 3.017 5.733 0.233 10 0 "[ . 1]" 1
176 1 18 GLN HA 1 22 ASP H 3.800 . 3.800 3.862 3.783 3.929 0.129 7 0 "[ . 1]" 1
177 1 18 GLN QB 1 19 ALA H 4.100 . 4.100 2.791 2.573 3.646 . 0 0 "[ . 1]" 1
178 1 18 GLN QB 1 19 ALA MB 6.900 . 6.900 3.981 3.828 4.729 . 0 0 "[ . 1]" 1
179 1 18 GLN QB 1 21 HIS H 6.400 . 6.400 4.599 4.546 4.645 . 0 0 "[ . 1]" 1
180 1 18 GLN QB 1 22 ASP H 6.400 . 6.400 4.391 4.352 4.456 . 0 0 "[ . 1]" 1
181 1 18 GLN HG2 1 19 ALA H 5.500 . 5.500 4.672 2.711 5.059 . 0 0 "[ . 1]" 1
182 1 18 GLN HG3 1 19 ALA H 5.500 . 5.500 4.304 2.603 5.210 . 0 0 "[ . 1]" 1
183 1 19 ALA H 1 19 ALA HA 3.000 . 3.000 2.773 2.763 2.785 . 0 0 "[ . 1]" 1
184 1 19 ALA H 1 20 ILE H 3.700 . 3.700 2.802 2.766 2.839 . 0 0 "[ . 1]" 1
185 1 19 ALA HA 1 20 ILE H 3.700 . 3.700 3.631 3.624 3.636 . 0 0 "[ . 1]" 1
186 1 19 ALA HA 1 22 ASP H 3.500 . 3.500 3.613 3.435 3.732 0.232 10 0 "[ . 1]" 1
187 1 19 ALA HA 1 22 ASP HB3 5.500 . 5.500 4.036 3.441 4.474 . 0 0 "[ . 1]" 1
188 1 19 ALA MB 1 20 ILE H 4.500 . 4.500 2.403 2.358 2.458 . 0 0 "[ . 1]" 1
189 1 19 ALA MB 1 22 ASP H 6.500 . 6.500 4.717 4.589 4.810 . 0 0 "[ . 1]" 1
190 1 20 ILE H 1 20 ILE HA 2.900 . 2.900 2.820 2.790 2.842 . 0 0 "[ . 1]" 1
191 1 20 ILE H 1 20 ILE MD 4.500 . 4.500 2.643 1.774 3.511 0.026 6 0 "[ . 1]" 1
192 1 20 ILE H 1 20 ILE QG 5.100 . 5.100 2.677 1.837 3.481 . 0 0 "[ . 1]" 1
193 1 20 ILE H 1 20 ILE MG 4.800 . 4.800 2.064 1.849 2.304 . 0 0 "[ . 1]" 1
194 1 20 ILE HA 1 20 ILE QG 4.000 . 4.000 3.364 3.308 3.429 . 0 0 "[ . 1]" 1
195 1 20 ILE HA 1 22 ASP H 5.500 . 5.500 4.498 4.368 4.590 . 0 0 "[ . 1]" 1
196 1 20 ILE HA 1 23 ALA H 3.500 . 3.500 3.399 3.323 3.510 0.010 3 0 "[ . 1]" 1
197 1 20 ILE HA 1 24 GLN H 4.300 . 4.300 4.174 3.965 4.380 0.080 3 0 "[ . 1]" 1
198 1 20 ILE MD 1 22 ASP H 6.500 . 6.500 4.369 4.138 4.575 . 0 0 "[ . 1]" 1
199 1 20 ILE MD 1 24 GLN QB 7.400 . 7.400 4.366 3.353 5.100 . 0 0 "[ . 1]" 1
200 1 20 ILE MD 1 24 GLN HE21 6.500 . 6.500 4.867 4.093 5.426 . 0 0 "[ . 1]" 1
201 1 20 ILE MD 1 24 GLN HG2 5.300 . 5.300 4.144 3.769 4.477 . 0 0 "[ . 1]" 1
202 1 20 ILE MD 1 24 GLN HG3 6.500 . 6.500 4.195 3.035 5.350 . 0 0 "[ . 1]" 1
203 1 20 ILE MG 1 21 HIS HA 6.500 . 6.500 5.334 5.200 5.457 . 0 0 "[ . 1]" 1
204 1 21 HIS H 1 21 HIS HA 3.000 . 3.000 2.807 2.791 2.825 . 0 0 "[ . 1]" 1
205 1 21 HIS H 1 21 HIS HB2 3.000 . 3.000 2.746 2.636 2.906 . 0 0 "[ . 1]" 1
206 1 21 HIS H 1 21 HIS HB3 2.900 . 2.900 2.218 2.113 2.300 . 0 0 "[ . 1]" 1
207 1 21 HIS H 1 21 HIS HD2 5.500 . 5.500 5.015 4.704 5.383 . 0 0 "[ . 1]" 1
208 1 21 HIS H 1 22 ASP H 3.300 . 3.300 2.643 2.575 2.702 . 0 0 "[ . 1]" 1
209 1 21 HIS H 1 22 ASP HA 5.500 . 5.500 5.154 5.100 5.208 . 0 0 "[ . 1]" 1
210 1 21 HIS H 1 23 ALA H 5.500 . 5.500 4.039 3.847 4.165 . 0 0 "[ . 1]" 1
211 1 21 HIS HA 1 21 HIS HB2 3.100 . 3.100 2.337 2.282 2.379 . 0 0 "[ . 1]" 1
212 1 21 HIS HA 1 21 HIS HB3 3.000 . 3.000 3.005 2.974 3.020 0.020 10 0 "[ . 1]" 1
213 1 21 HIS HA 1 22 ASP H 3.900 . 3.900 3.616 3.605 3.624 . 0 0 "[ . 1]" 1
214 1 21 HIS HA 1 23 ALA H 5.500 . 5.500 4.368 4.077 4.614 . 0 0 "[ . 1]" 1
215 1 21 HIS HA 1 24 GLN H 4.000 . 4.000 3.242 3.069 3.433 . 0 0 "[ . 1]" 1
216 1 21 HIS HA 1 24 GLN HE21 5.500 . 5.500 4.853 4.244 5.555 0.055 8 0 "[ . 1]" 1
217 1 21 HIS HB2 1 21 HIS HD2 4.000 . 4.000 3.418 2.865 3.810 . 0 0 "[ . 1]" 1
218 1 21 HIS HB3 1 21 HIS HD2 3.900 . 3.900 3.008 2.742 4.000 0.100 10 0 "[ . 1]" 1
219 1 21 HIS HB3 1 22 ASP H 3.300 . 3.300 2.735 2.615 2.852 . 0 0 "[ . 1]" 1
220 1 21 HIS HD2 1 22 ASP HA 5.500 . 5.500 4.923 3.750 5.481 . 0 0 "[ . 1]" 1
221 1 21 HIS HE1 1 22 ASP HA 5.500 . 5.500 5.186 4.157 5.593 0.093 9 0 "[ . 1]" 1
222 1 21 HIS HE1 1 25 ARG QD 6.400 . 6.400 4.755 2.826 6.185 . 0 0 "[ . 1]" 1
223 1 22 ASP H 1 22 ASP HA 3.000 . 3.000 2.735 2.705 2.767 . 0 0 "[ . 1]" 1
224 1 22 ASP H 1 22 ASP HB2 2.900 . 2.900 2.074 2.006 2.164 . 0 0 "[ . 1]" 1
225 1 22 ASP H 1 22 ASP HB3 3.100 . 3.100 3.098 2.868 3.458 0.358 9 0 "[ . 1]" 1
226 1 22 ASP H 1 23 ALA H 3.300 . 3.300 2.717 2.620 2.795 . 0 0 "[ . 1]" 1
227 1 22 ASP H 1 23 ALA MB 6.500 . 6.500 4.321 4.225 4.408 . 0 0 "[ . 1]" 1
228 1 22 ASP HA 1 22 ASP HB2 3.100 . 3.100 2.802 2.683 3.010 . 0 0 "[ . 1]" 1
229 1 22 ASP HA 1 22 ASP HB3 2.800 . 2.800 2.935 2.715 3.022 0.222 3 0 "[ . 1]" 1
230 1 22 ASP HA 1 23 ALA H 3.400 . 3.400 3.616 3.580 3.636 0.236 8 0 "[ . 1]" 1
231 1 22 ASP HA 1 23 ALA MB 6.500 . 6.500 5.037 5.020 5.048 . 0 0 "[ . 1]" 1
232 1 22 ASP HA 1 24 GLN H 4.700 . 4.700 4.324 3.980 4.592 . 0 0 "[ . 1]" 1
233 1 22 ASP HA 1 25 ARG H 3.800 . 3.800 3.495 3.308 3.619 . 0 0 "[ . 1]" 1
234 1 22 ASP HA 1 25 ARG QD 6.400 . 6.400 3.377 2.274 4.510 . 0 0 "[ . 1]" 1
235 1 22 ASP HA 1 25 ARG HE 5.500 . 5.500 2.889 1.469 4.120 0.331 1 0 "[ . 1]" 1
236 1 22 ASP HA 1 25 ARG HG2 5.200 . 5.200 4.148 2.491 5.200 . 9 0 "[ . 1]" 1
237 1 22 ASP HA 1 25 ARG HG3 5.500 . 5.500 3.413 1.396 5.022 0.404 3 0 "[ . 1]" 1
238 1 22 ASP HB2 1 23 ALA H 3.300 . 3.300 3.237 2.710 3.421 0.121 3 0 "[ . 1]" 1
239 1 22 ASP HB2 1 23 ALA MB 6.500 . 6.500 4.604 4.008 4.900 . 0 0 "[ . 1]" 1
240 1 22 ASP HB3 1 23 ALA H 3.500 . 3.500 2.781 2.423 3.402 . 0 0 "[ . 1]" 1
241 1 22 ASP HB3 1 23 ALA MB 6.500 . 6.500 3.876 3.585 4.492 . 0 0 "[ . 1]" 1
242 1 23 ALA H 1 23 ALA HA 2.800 . 2.800 2.808 2.749 2.850 0.050 4 0 "[ . 1]" 1
243 1 23 ALA H 1 24 GLN H 3.200 . 3.200 2.607 2.486 2.747 . 0 0 "[ . 1]" 1
244 1 23 ALA HA 1 24 GLN H 5.500 . 5.500 3.585 3.515 3.621 . 0 0 "[ . 1]" 1
245 1 23 ALA MB 1 24 GLN H 6.500 . 6.500 2.670 2.466 2.940 . 0 0 "[ . 1]" 1
246 1 23 ALA MB 1 24 GLN HG2 6.500 . 6.500 3.805 3.265 4.178 . 0 0 "[ . 1]" 1
247 1 23 ALA MB 1 25 ARG H 6.500 . 6.500 4.520 4.256 4.744 . 0 0 "[ . 1]" 1
248 1 23 ALA MB 1 25 ARG HE 6.500 . 6.500 5.175 4.691 5.629 . 0 0 "[ . 1]" 1
249 1 24 GLN H 1 24 GLN QB 3.900 . 3.900 2.322 2.064 2.608 . 0 0 "[ . 1]" 1
250 1 24 GLN H 1 24 GLN HG2 3.500 . 3.500 2.825 2.308 3.528 0.028 7 0 "[ . 1]" 1
251 1 24 GLN H 1 24 GLN HG3 3.800 . 3.800 3.460 2.109 4.057 0.257 3 0 "[ . 1]" 1
252 1 24 GLN H 1 25 ARG H 3.300 . 3.300 2.609 2.116 2.798 . 0 0 "[ . 1]" 1
253 1 24 GLN H 1 25 ARG HB2 5.500 . 5.500 4.895 4.573 5.475 . 0 0 "[ . 1]" 1
254 1 24 GLN HA 1 24 GLN HE21 5.500 . 5.500 4.023 3.102 4.768 . 0 0 "[ . 1]" 1
255 1 24 GLN HA 1 24 GLN HE22 5.500 . 5.500 4.441 3.143 5.689 0.189 4 0 "[ . 1]" 1
256 1 24 GLN HA 1 24 GLN HG2 3.800 . 3.800 2.944 2.262 3.894 0.094 4 0 "[ . 1]" 1
257 1 24 GLN HA 1 24 GLN HG3 3.300 . 3.300 3.446 2.966 3.635 0.335 8 0 "[ . 1]" 1
258 1 24 GLN HA 1 25 ARG H 3.500 . 3.500 3.534 3.013 3.630 0.130 8 0 "[ . 1]" 1
259 1 24 GLN HA 1 25 ARG HE 5.500 . 5.500 5.766 5.499 5.926 0.426 6 0 "[ . 1]" 1
260 1 25 ARG H 1 25 ARG HG2 5.500 . 5.500 4.004 3.528 4.458 . 0 0 "[ . 1]" 1
261 1 25 ARG H 1 25 ARG HG3 5.500 . 5.500 3.036 2.022 4.635 . 0 0 "[ . 1]" 1
262 1 25 ARG HA 1 25 ARG HE 5.500 . 5.500 4.443 3.684 5.067 . 0 0 "[ . 1]" 1
263 1 25 ARG HB2 1 25 ARG HE 5.500 . 5.500 2.822 2.243 4.216 . 0 0 "[ . 1]" 1
264 1 25 ARG HB3 1 25 ARG HE 5.500 . 5.500 3.831 2.260 4.705 . 0 0 "[ . 1]" 1
stop_
save_
Contact the webmaster for help, if required. Friday, June 21, 2024 8:04:48 PM GMT (wattos1)