NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
560557 |
2ls9   |
18418 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ls9
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 156
_Distance_constraint_stats_list.Viol_count 206
_Distance_constraint_stats_list.Viol_total 274.215
_Distance_constraint_stats_list.Viol_max 0.965
_Distance_constraint_stats_list.Viol_rms 0.0704
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0176
_Distance_constraint_stats_list.Viol_average_violations_only 0.1331
_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 GLY 0.000 0.000 . 0 "[ . 1]"
1 2 TRP 0.041 0.041 2 0 "[ . 1]"
1 3 GLY 1.781 0.965 6 1 "[ .+ 1]"
1 4 SER 0.946 0.728 7 1 "[ . + 1]"
1 5 PHE 2.027 0.965 6 1 "[ .+ 1]"
1 6 PHE 0.048 0.048 5 0 "[ . 1]"
1 7 LYS 4.682 0.865 7 1 "[ . + 1]"
1 8 LYS 5.653 0.538 7 4 "[ *-+ *1]"
1 9 ALA 1.138 0.306 9 0 "[ . 1]"
1 10 ALA 0.062 0.041 5 0 "[ . 1]"
1 11 HIS 0.874 0.238 7 0 "[ . 1]"
1 12 VAL 0.502 0.101 10 0 "[ . 1]"
1 13 GLY 1.341 0.191 3 0 "[ . 1]"
1 14 LYS 3.604 0.518 4 1 "[ +. 1]"
1 15 HIS 1.095 0.157 6 0 "[ . 1]"
1 16 VAL 4.599 0.380 4 0 "[ . 1]"
1 17 GLY 0.858 0.311 3 0 "[ . 1]"
1 18 LYS 2.331 0.380 4 0 "[ . 1]"
1 19 ALA 0.088 0.033 7 0 "[ . 1]"
1 20 ALA 2.342 0.198 4 0 "[ . 1]"
1 21 LEU 0.920 0.197 9 0 "[ . 1]"
1 22 THR 1.607 0.198 4 0 "[ . 1]"
1 23 HIS 0.262 0.109 9 0 "[ . 1]"
1 24 TYR 0.631 0.172 5 0 "[ . 1]"
1 25 LEU 1.368 0.262 2 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 GLY H1 1 2 TRP H 3.233 . 4.540 3.921 2.015 4.510 . 0 0 "[ . 1]" 1
2 1 2 TRP H 1 3 GLY H 4.740 . 7.548 3.607 2.004 4.617 . 0 0 "[ . 1]" 1
3 1 2 TRP HA 1 4 SER H 3.998 . 5.996 4.024 2.950 5.982 . 0 0 "[ . 1]" 1
4 1 2 TRP HA 1 5 PHE H 3.485 . 5.004 4.498 3.873 5.045 0.041 2 0 "[ . 1]" 1
5 1 3 GLY H 1 3 GLY HA2 2.772 . 3.732 2.691 2.312 2.913 . 0 0 "[ . 1]" 1
6 1 3 GLY H 1 4 SER H 3.302 . 4.665 3.061 2.153 4.545 . 0 0 "[ . 1]" 1
7 1 3 GLY HA2 1 5 PHE H 2.399 . 3.118 3.296 3.164 4.083 0.965 6 1 "[ .+ 1]" 1
8 1 4 SER H 1 4 SER HB2 2.511 . 3.299 2.815 2.488 4.027 0.728 7 1 "[ . + 1]" 1
9 1 4 SER H 1 5 PHE H 3.613 . 5.245 2.620 2.433 2.816 . 0 0 "[ . 1]" 1
10 1 4 SER HA 1 5 PHE H 3.320 . 4.697 3.206 2.994 3.367 . 0 0 "[ . 1]" 1
11 1 5 PHE H 1 5 PHE HA 2.491 . 3.266 2.937 2.912 2.951 . 0 0 "[ . 1]" 1
12 1 5 PHE H 1 5 PHE HB2 2.212 . 2.824 2.589 2.389 2.967 0.143 3 0 "[ . 1]" 1
13 1 5 PHE HA 1 5 PHE HB2 2.560 . 3.379 2.971 2.484 3.032 . 0 0 "[ . 1]" 1
14 1 5 PHE HA 1 6 PHE H 2.767 . 3.724 2.799 2.158 3.282 . 0 0 "[ . 1]" 1
15 1 5 PHE HA 1 8 LYS H 3.216 . 4.509 3.898 3.402 4.571 0.062 9 0 "[ . 1]" 1
16 1 6 PHE H 1 6 PHE HA 2.772 . 3.732 2.781 2.268 2.947 . 0 0 "[ . 1]" 1
17 1 6 PHE H 1 6 PHE QB 2.204 . 2.811 2.441 2.225 2.859 0.048 5 0 "[ . 1]" 1
18 1 6 PHE HA 1 6 PHE QB 2.451 . 3.202 2.306 2.138 2.388 . 0 0 "[ . 1]" 1
19 1 7 LYS H 1 7 LYS HA 2.577 . 3.407 2.713 2.248 2.905 . 0 0 "[ . 1]" 1
20 1 7 LYS H 1 7 LYS QB 2.489 . 3.263 2.395 2.009 3.211 . 0 0 "[ . 1]" 1
21 1 7 LYS H 1 7 LYS QD 3.425 . 4.891 3.518 1.944 4.581 0.015 1 0 "[ . 1]" 1
22 1 7 LYS H 1 7 LYS HG2 3.076 . 4.259 3.861 2.416 4.652 0.393 10 0 "[ . 1]" 1
23 1 7 LYS H 1 8 LYS H 2.984 . 4.097 2.665 2.312 3.102 . 0 0 "[ . 1]" 1
24 1 7 LYS HA 1 7 LYS QB 3.415 . 4.873 2.428 2.326 2.509 . 0 0 "[ . 1]" 1
25 1 7 LYS HA 1 7 LYS QD 2.111 . 2.668 2.269 1.761 2.756 0.088 8 0 "[ . 1]" 1
26 1 7 LYS HA 1 7 LYS QE 3.483 . 5.000 3.283 2.497 3.980 . 0 0 "[ . 1]" 1
27 1 7 LYS HA 1 8 LYS H 3.170 . 4.426 3.306 2.524 3.546 . 0 0 "[ . 1]" 1
28 1 7 LYS QB 1 7 LYS HE2 2.031 . 2.546 2.335 1.913 3.411 0.865 7 1 "[ . + 1]" 1
29 1 7 LYS QD 1 7 LYS HG2 2.486 . 3.259 2.288 2.171 2.385 . 0 0 "[ . 1]" 1
30 1 7 LYS HE2 1 7 LYS HG2 2.612 . 3.464 3.363 2.830 3.806 0.342 5 0 "[ . 1]" 1
31 1 8 LYS H 1 8 LYS HA 2.819 . 3.812 2.877 2.758 2.934 . 0 0 "[ . 1]" 1
32 1 8 LYS H 1 8 LYS QB 2.225 . 2.844 2.373 2.249 2.545 . 0 0 "[ . 1]" 1
33 1 8 LYS H 1 8 LYS QD 3.082 . 4.270 2.449 1.852 4.062 0.042 1 0 "[ . 1]" 1
34 1 8 LYS H 1 8 LYS QG 2.938 . 4.017 3.266 2.470 3.616 . 0 0 "[ . 1]" 1
35 1 8 LYS H 1 9 ALA H 2.594 . 3.435 2.620 2.110 3.467 0.032 5 0 "[ . 1]" 1
36 1 8 LYS H 1 9 ALA MB 3.338 . 4.731 4.106 3.768 4.600 . 0 0 "[ . 1]" 1
37 1 8 LYS HA 1 8 LYS QB 2.602 . 3.449 2.383 2.166 2.462 . 0 0 "[ . 1]" 1
38 1 8 LYS HA 1 8 LYS QD 2.618 . 3.475 2.926 2.169 3.577 0.102 1 0 "[ . 1]" 1
39 1 8 LYS HA 1 8 LYS QG 3.129 . 4.353 2.557 2.283 3.465 . 0 0 "[ . 1]" 1
40 1 8 LYS HA 1 9 ALA H 2.438 . 3.181 3.203 2.532 3.487 0.306 9 0 "[ . 1]" 1
41 1 8 LYS HA 1 11 HIS H 3.307 . 4.674 3.782 3.077 4.734 0.060 5 0 "[ . 1]" 1
42 1 8 LYS HA 1 12 VAL H 4.011 . 6.022 4.566 3.523 6.027 0.005 7 0 "[ . 1]" 1
43 1 8 LYS QB 1 8 LYS HE2 2.327 . 3.004 2.657 1.557 3.542 0.538 7 2 "[ - + 1]" 1
44 1 8 LYS QD 1 8 LYS HE2 2.423 . 3.157 2.276 2.170 2.403 . 0 0 "[ . 1]" 1
45 1 8 LYS HE2 1 8 LYS QG 2.299 . 2.960 3.057 2.361 3.480 0.520 9 3 "[ *- +1]" 1
46 1 9 ALA H 1 9 ALA HA 2.434 . 3.175 2.852 2.763 2.947 . 0 0 "[ . 1]" 1
47 1 9 ALA H 1 9 ALA MB 2.278 . 2.926 2.309 2.229 2.610 . 0 0 "[ . 1]" 1
48 1 9 ALA HA 1 9 ALA MB 2.037 . 2.556 2.127 2.122 2.132 . 0 0 "[ . 1]" 1
49 1 9 ALA MB 1 10 ALA H 2.696 . 3.605 2.483 1.780 2.977 0.007 5 0 "[ . 1]" 1
50 1 10 ALA H 1 10 ALA HA 2.262 . 2.901 2.867 2.797 2.942 0.041 5 0 "[ . 1]" 1
51 1 10 ALA H 1 10 ALA MB 2.386 . 3.097 2.274 2.224 2.392 . 0 0 "[ . 1]" 1
52 1 10 ALA H 1 11 HIS H 3.182 . 4.448 2.542 2.109 2.756 . 0 0 "[ . 1]" 1
53 1 10 ALA HA 1 10 ALA MB 2.406 . 3.129 2.128 2.124 2.134 . 0 0 "[ . 1]" 1
54 1 10 ALA HA 1 11 HIS H 3.153 . 4.395 3.367 3.043 3.566 . 0 0 "[ . 1]" 1
55 1 10 ALA HA 1 13 GLY H 3.041 . 4.197 3.446 2.797 4.104 . 0 0 "[ . 1]" 1
56 1 10 ALA MB 1 11 HIS H 3.050 . 4.212 2.968 2.394 3.537 . 0 0 "[ . 1]" 1
57 1 11 HIS H 1 11 HIS HB2 3.346 . 4.746 2.390 2.240 2.763 . 0 0 "[ . 1]" 1
58 1 11 HIS H 1 12 VAL H 3.905 . 5.811 2.463 2.072 2.686 . 0 0 "[ . 1]" 1
59 1 11 HIS HA 1 11 HIS HB2 2.346 . 3.034 2.798 2.508 3.022 . 0 0 "[ . 1]" 1
60 1 11 HIS HA 1 11 HIS HE1 3.598 . 5.216 5.280 5.130 5.454 0.238 7 0 "[ . 1]" 1
61 1 11 HIS HA 1 12 VAL H 3.450 . 4.938 3.509 3.449 3.567 . 0 0 "[ . 1]" 1
62 1 11 HIS HA 1 14 LYS H 3.105 . 4.310 4.034 3.705 4.396 0.086 9 0 "[ . 1]" 1
63 1 11 HIS HB2 1 12 VAL H 3.321 . 4.700 3.301 2.659 3.979 . 0 0 "[ . 1]" 1
64 1 12 VAL H 1 12 VAL HB 2.838 . 3.845 2.896 2.420 3.744 . 0 0 "[ . 1]" 1
65 1 12 VAL H 1 12 VAL MG2 2.938 . 4.017 2.219 1.865 3.757 . 0 0 "[ . 1]" 1
66 1 12 VAL H 1 13 GLY H 3.308 . 4.676 2.368 2.102 2.562 . 0 0 "[ . 1]" 1
67 1 12 VAL HA 1 12 VAL HB 2.951 . 4.039 2.814 2.443 3.032 . 0 0 "[ . 1]" 1
68 1 12 VAL HA 1 12 VAL MG2 2.421 . 3.154 2.663 2.277 3.223 0.069 6 0 "[ . 1]" 1
69 1 12 VAL HA 1 13 GLY H 3.153 . 4.395 3.429 3.208 3.538 . 0 0 "[ . 1]" 1
70 1 12 VAL HA 1 15 HIS H 3.178 . 4.441 3.943 3.257 4.505 0.064 2 0 "[ . 1]" 1
71 1 12 VAL HB 1 12 VAL MG2 2.034 . 2.551 2.128 2.126 2.129 . 0 0 "[ . 1]" 1
72 1 12 VAL HB 1 13 GLY H 2.833 . 3.836 3.382 2.617 3.937 0.101 10 0 "[ . 1]" 1
73 1 13 GLY H 1 13 GLY HA2 2.491 . 3.266 2.820 2.779 2.861 . 0 0 "[ . 1]" 1
74 1 13 GLY H 1 14 LYS H 3.164 . 4.415 2.692 2.578 2.886 . 0 0 "[ . 1]" 1
75 1 13 GLY HA2 1 14 LYS H 2.566 . 3.389 3.495 3.362 3.580 0.191 3 0 "[ . 1]" 1
76 1 13 GLY HA2 1 16 VAL H 3.936 . 5.872 4.363 3.587 5.681 . 0 0 "[ . 1]" 1
77 1 14 LYS H 1 14 LYS HA 2.612 . 3.464 2.834 2.792 2.868 . 0 0 "[ . 1]" 1
78 1 14 LYS H 1 14 LYS HB3 1.947 . 2.421 2.537 2.507 2.578 0.157 2 0 "[ . 1]" 1
79 1 14 LYS H 1 14 LYS QG 1.812 . 2.223 2.106 2.025 2.209 . 0 0 "[ . 1]" 1
80 1 14 LYS HA 1 14 LYS HB3 1.927 . 2.391 2.441 2.425 2.457 0.066 10 0 "[ . 1]" 1
81 1 14 LYS HA 1 15 HIS H 2.967 . 4.067 3.249 2.816 3.438 . 0 0 "[ . 1]" 1
82 1 14 LYS HA 1 17 GLY H 3.235 . 4.543 3.559 3.096 4.108 . 0 0 "[ . 1]" 1
83 1 14 LYS HB3 1 14 LYS HE3 3.000 . 4.125 3.979 3.400 4.643 0.518 4 1 "[ +. 1]" 1
84 1 14 LYS QD 1 17 GLY H 3.637 . 5.290 5.003 4.634 5.246 . 0 0 "[ . 1]" 1
85 1 15 HIS H 1 15 HIS HA 2.857 . 3.877 2.808 2.772 2.840 . 0 0 "[ . 1]" 1
86 1 15 HIS H 1 15 HIS HB3 2.737 . 3.673 2.851 2.534 3.579 . 0 0 "[ . 1]" 1
87 1 15 HIS H 1 16 VAL H 3.086 . 4.277 2.633 2.507 2.714 . 0 0 "[ . 1]" 1
88 1 15 HIS H 1 16 VAL HB 4.116 . 6.234 5.363 4.817 6.278 0.044 3 0 "[ . 1]" 1
89 1 15 HIS HA 1 16 VAL H 3.118 . 4.333 3.477 3.391 3.553 . 0 0 "[ . 1]" 1
90 1 15 HIS HB3 1 16 VAL HA 3.019 . 4.158 4.252 4.196 4.315 0.157 6 0 "[ . 1]" 1
91 1 16 VAL H 1 16 VAL HA 2.621 . 3.480 2.838 2.780 2.928 . 0 0 "[ . 1]" 1
92 1 16 VAL H 1 16 VAL HB 2.682 . 3.581 2.918 2.575 3.636 0.055 6 0 "[ . 1]" 1
93 1 16 VAL H 1 16 VAL MG2 2.577 . 3.407 1.923 1.835 2.007 . 0 0 "[ . 1]" 1
94 1 16 VAL H 1 17 GLY H 2.794 . 3.770 2.875 2.369 3.219 . 0 0 "[ . 1]" 1
95 1 16 VAL HA 1 16 VAL HB 2.627 . 3.490 2.868 2.506 3.021 . 0 0 "[ . 1]" 1
96 1 16 VAL HA 1 16 VAL MG2 2.352 . 3.043 2.664 2.420 3.192 0.149 3 0 "[ . 1]" 1
97 1 16 VAL HA 1 18 LYS H 2.504 . 3.288 3.407 3.025 3.668 0.380 4 0 "[ . 1]" 1
98 1 16 VAL HA 1 19 ALA H 3.379 . 4.806 4.579 4.073 4.839 0.033 7 0 "[ . 1]" 1
99 1 16 VAL HB 1 17 GLY H 2.911 . 3.970 2.773 1.848 4.281 0.311 3 0 "[ . 1]" 1
100 1 16 VAL HB 1 18 LYS H 2.952 . 4.041 3.687 3.003 4.218 0.177 6 0 "[ . 1]" 1
101 1 17 GLY H 1 17 GLY QA 2.324 . 2.999 2.202 2.192 2.212 . 0 0 "[ . 1]" 1
102 1 17 GLY H 1 18 LYS H 2.948 . 4.034 3.008 2.694 3.405 . 0 0 "[ . 1]" 1
103 1 17 GLY QA 1 18 LYS H 2.745 . 3.687 2.824 2.667 2.936 . 0 0 "[ . 1]" 1
104 1 17 GLY QA 1 20 ALA H 3.038 . 4.192 3.475 2.784 4.088 . 0 0 "[ . 1]" 1
105 1 18 LYS H 1 18 LYS HA 2.292 . 2.949 2.670 2.258 2.890 . 0 0 "[ . 1]" 1
106 1 18 LYS H 1 18 LYS HB2 2.962 . 4.059 3.033 2.381 3.684 . 0 0 "[ . 1]" 1
107 1 18 LYS H 1 18 LYS QD 2.353 . 3.045 2.397 1.559 2.992 0.102 1 0 "[ . 1]" 1
108 1 18 LYS H 1 19 ALA H 2.925 . 3.994 2.736 2.437 3.263 . 0 0 "[ . 1]" 1
109 1 18 LYS HA 1 19 ALA H 3.371 . 4.792 3.190 2.184 3.570 . 0 0 "[ . 1]" 1
110 1 18 LYS HA 1 21 LEU H 3.507 . 5.044 4.380 3.984 5.124 0.080 10 0 "[ . 1]" 1
111 1 19 ALA H 1 19 ALA HA 2.927 . 3.998 2.798 2.261 2.949 . 0 0 "[ . 1]" 1
112 1 19 ALA H 1 19 ALA MB 2.440 . 3.184 2.506 2.258 2.910 . 0 0 "[ . 1]" 1
113 1 19 ALA H 1 20 ALA H 2.979 . 4.088 2.444 1.847 2.929 0.023 8 0 "[ . 1]" 1
114 1 19 ALA H 1 21 LEU H 5.646 . 9.631 4.090 3.317 4.624 . 0 0 "[ . 1]" 1
115 1 19 ALA HA 1 19 ALA MB 2.803 . 3.785 2.129 2.125 2.133 . 0 0 "[ . 1]" 1
116 1 19 ALA HA 1 20 ALA H 2.965 . 4.064 3.134 2.942 3.486 . 0 0 "[ . 1]" 1
117 1 19 ALA MB 1 20 ALA H 2.708 . 3.625 3.419 2.853 3.624 . 0 0 "[ . 1]" 1
118 1 20 ALA H 1 20 ALA HA 2.793 . 3.768 2.868 2.273 2.952 . 0 0 "[ . 1]" 1
119 1 20 ALA H 1 20 ALA MB 2.423 . 3.157 2.453 2.287 2.959 . 0 0 "[ . 1]" 1
120 1 20 ALA H 1 21 LEU H 3.058 . 4.227 2.060 1.881 2.410 0.008 2 0 "[ . 1]" 1
121 1 20 ALA H 1 21 LEU HB3 3.117 . 4.331 4.361 4.116 4.528 0.197 9 0 "[ . 1]" 1
122 1 20 ALA H 1 22 THR H 2.992 . 4.111 3.756 3.323 4.103 . 0 0 "[ . 1]" 1
123 1 20 ALA HA 1 20 ALA MB 2.298 . 2.958 2.124 2.119 2.130 . 0 0 "[ . 1]" 1
124 1 20 ALA HA 1 23 HIS H 2.782 . 3.749 3.682 3.373 3.858 0.109 9 0 "[ . 1]" 1
125 1 20 ALA MB 1 21 LEU H 2.790 . 3.763 2.918 2.561 3.550 . 0 0 "[ . 1]" 1
126 1 20 ALA MB 1 22 THR H 2.934 . 4.010 4.156 4.103 4.208 0.198 4 0 "[ . 1]" 1
127 1 20 ALA MB 1 24 TYR QE 3.689 . 5.390 3.846 2.085 5.143 . 0 0 "[ . 1]" 1
128 1 21 LEU H 1 21 LEU HA 2.712 . 3.631 2.814 2.792 2.834 . 0 0 "[ . 1]" 1
129 1 21 LEU H 1 21 LEU HB3 2.381 . 3.090 2.577 2.382 2.710 . 0 0 "[ . 1]" 1
130 1 21 LEU H 1 21 LEU HG 2.579 . 3.411 2.217 1.887 3.416 0.005 10 0 "[ . 1]" 1
131 1 21 LEU H 1 22 THR H 2.942 . 4.024 2.606 2.538 2.683 . 0 0 "[ . 1]" 1
132 1 21 LEU HA 1 22 THR H 2.558 . 3.376 3.348 3.311 3.384 0.008 8 0 "[ . 1]" 1
133 1 21 LEU HA 1 24 TYR QD 2.741 . 3.680 3.275 2.344 3.754 0.074 3 0 "[ . 1]" 1
134 1 21 LEU HG 1 22 THR H 2.442 . 3.187 2.991 2.575 3.218 0.031 5 0 "[ . 1]" 1
135 1 22 THR H 1 22 THR HA 2.482 . 3.252 2.860 2.808 2.903 . 0 0 "[ . 1]" 1
136 1 22 THR H 1 22 THR HB 2.328 . 3.005 2.824 2.610 3.051 0.046 5 0 "[ . 1]" 1
137 1 22 THR H 1 23 HIS H 2.401 . 3.121 2.468 2.318 2.628 . 0 0 "[ . 1]" 1
138 1 23 HIS H 1 23 HIS HA 2.657 . 3.539 2.919 2.861 2.945 . 0 0 "[ . 1]" 1
139 1 23 HIS HA 1 24 TYR H 3.452 . 4.942 3.110 2.636 3.584 . 0 0 "[ . 1]" 1
140 1 24 TYR H 1 24 TYR HA 2.537 . 3.342 2.902 2.831 2.931 . 0 0 "[ . 1]" 1
141 1 24 TYR H 1 24 TYR HB2 2.689 . 3.593 3.525 3.190 3.765 0.172 5 0 "[ . 1]" 1
142 1 24 TYR HA 1 24 TYR HB2 2.779 . 3.745 2.498 2.389 2.672 . 0 0 "[ . 1]" 1
143 1 24 TYR HA 1 25 LEU H 2.804 . 3.787 3.230 2.291 3.572 . 0 0 "[ . 1]" 1
144 1 24 TYR HB2 1 24 TYR QD 2.358 . 3.053 2.564 2.414 2.728 . 0 0 "[ . 1]" 1
145 1 24 TYR HB2 1 25 LEU H 3.133 . 4.360 3.308 1.809 4.181 0.097 2 0 "[ . 1]" 1
146 1 24 TYR QD 1 25 LEU QB 2.724 . 3.652 2.904 2.052 3.553 . 0 0 "[ . 1]" 1
147 1 24 TYR QD 1 25 LEU QD 2.463 . 3.222 2.848 2.445 3.227 0.005 1 0 "[ . 1]" 1
148 1 24 TYR QE 1 25 LEU QD 2.811 . 3.799 3.025 2.451 3.772 . 0 0 "[ . 1]" 1
149 1 25 LEU H 1 25 LEU QB 2.696 . 3.605 2.707 2.178 3.382 . 0 0 "[ . 1]" 1
150 1 25 LEU H 1 25 LEU QD 2.621 . 3.480 3.350 2.853 3.679 0.199 1 0 "[ . 1]" 1
151 1 25 LEU H 1 25 LEU HG 3.133 . 4.360 3.517 2.193 4.622 0.262 2 0 "[ . 1]" 1
152 1 25 LEU HA 1 25 LEU QD 2.461 . 3.218 2.133 1.869 3.382 0.164 8 0 "[ . 1]" 1
153 1 25 LEU HA 1 25 LEU HG 3.213 . 4.504 3.142 2.656 3.665 . 0 0 "[ . 1]" 1
154 1 25 LEU QB 1 25 LEU QD 1.746 . 2.127 1.932 1.905 2.034 . 0 0 "[ . 1]" 1
155 1 25 LEU QB 1 25 LEU HG 1.957 . 2.436 2.347 2.143 2.415 . 0 0 "[ . 1]" 1
156 1 25 LEU QD 1 25 LEU HG 2.040 . 2.560 1.892 1.888 1.895 . 0 0 "[ . 1]" 1
stop_
save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 7:44:09 AM GMT (wattos1)