NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
375971 |
1fb9   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1fb9
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 318
_Distance_constraint_stats_list.Viol_count 444
_Distance_constraint_stats_list.Viol_total 1066.999
_Distance_constraint_stats_list.Viol_max 1.304
_Distance_constraint_stats_list.Viol_rms 0.1237
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0336
_Distance_constraint_stats_list.Viol_average_violations_only 0.2403
_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 SER 0.026 0.026 7 0 "[ . 1]"
1 3 ASN 8.419 0.676 4 2 "[ +.- 1]"
1 4 LEU 15.908 0.911 6 10 [****-+****]
1 5 SER 13.439 1.304 4 10 [***+-*****]
1 6 THR 12.387 0.911 6 10 [*****+*-**]
1 8 VAL 15.795 1.304 4 10 [***+***-**]
1 9 LEU 4.190 0.256 6 0 "[ . 1]"
1 10 GLY 0.304 0.113 5 0 "[ . 1]"
1 11 LYS 6.554 0.828 9 4 "[ -.* +*]"
1 12 LEU 7.595 0.604 9 4 "[ *-*. +1]"
1 13 SER 9.504 0.357 6 0 "[ . 1]"
1 14 GLN 7.391 0.768 4 2 "[ +. -1]"
1 15 GLU 4.071 1.209 3 1 "[ + . 1]"
1 16 LEU 6.021 0.604 9 4 "[ *-*. +1]"
1 17 HIS 4.094 0.427 5 0 "[ . 1]"
1 18 LYS 6.029 1.209 3 1 "[ + . 1]"
1 19 LEU 15.937 0.741 9 10 [-*******+*]
1 20 GLN 6.564 0.764 1 3 "[+ . -*1]"
1 21 THR 8.632 0.764 1 2 "[+ . - 1]"
1 22 TYR 5.781 0.877 7 1 "[ . + 1]"
1 23 PRO 4.308 0.877 7 2 "[ . +- 1]"
1 24 ARG 3.409 0.530 8 1 "[ . + 1]"
1 25 THR 0.406 0.115 4 0 "[ . 1]"
1 26 ASN 1.244 0.546 6 1 "[ .+ 1]"
1 27 THR 3.108 0.753 5 1 "[ + 1]"
1 28 GLY 2.083 0.753 5 1 "[ + 1]"
1 29 SER 0.865 0.381 3 0 "[ . 1]"
1 30 GLY 0.954 0.669 2 1 "[ + . 1]"
1 31 THR 4.297 0.669 2 2 "[ +- . 1]"
1 32 PRO 3.343 0.540 3 2 "[ *+ . 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 2 SER HA 1 3 ASN H . . 3.500 2.792 2.488 3.526 0.026 7 0 "[ . 1]" 1
2 1 2 SER QB 1 3 ASN H . . 4.500 3.682 2.215 4.107 . 0 0 "[ . 1]" 1
3 1 3 ASN H 1 3 ASN QB . . 3.500 2.756 2.385 3.491 . 0 0 "[ . 1]" 1
4 1 3 ASN H 1 4 LEU H . . 4.200 3.654 3.257 4.078 . 0 0 "[ . 1]" 1
5 1 3 ASN H 1 4 LEU QB . . 6.000 5.486 5.218 5.876 . 0 0 "[ . 1]" 1
6 1 3 ASN HA 1 4 LEU H . . 3.100 2.330 2.149 2.584 . 0 0 "[ . 1]" 1
7 1 3 ASN HA 1 4 LEU HA . . 4.600 4.534 4.333 4.669 0.069 1 0 "[ . 1]" 1
8 1 3 ASN HA 1 4 LEU QB . . 3.900 4.241 4.166 4.482 0.582 6 1 "[ .+ 1]" 1
9 1 3 ASN HA 1 5 SER H . . 4.800 3.985 3.620 4.407 . 0 0 "[ . 1]" 1
10 1 3 ASN HA 1 6 THR H . . 5.300 4.451 4.013 4.925 . 0 0 "[ . 1]" 1
11 1 3 ASN HA 1 6 THR HB . . 4.600 4.799 4.380 5.276 0.676 4 1 "[ +. 1]" 1
12 1 3 ASN HA 1 6 THR MG . . 6.800 5.880 5.427 6.436 . 0 0 "[ . 1]" 1
13 1 3 ASN QB 1 4 LEU H . . 3.600 3.846 3.593 4.014 0.414 4 0 "[ . 1]" 1
14 1 3 ASN QB 1 5 SER H . . 5.300 4.252 3.660 4.794 . 0 0 "[ . 1]" 1
15 1 3 ASN QB 1 6 THR H . . 6.000 3.084 2.748 3.937 . 0 0 "[ . 1]" 1
16 1 3 ASN QB 1 6 THR HB . . 4.600 2.441 2.138 3.020 . 0 0 "[ . 1]" 1
17 1 3 ASN HD21 1 6 THR MG . . 6.900 4.272 2.579 5.572 . 0 0 "[ . 1]" 1
18 1 3 ASN HD22 1 6 THR MG . . 6.300 5.040 3.201 6.039 . 0 0 "[ . 1]" 1
19 1 4 LEU H 1 4 LEU HA . . 3.100 2.758 2.672 2.856 . 0 0 "[ . 1]" 1
20 1 4 LEU H 1 4 LEU QB . . 2.700 2.218 2.089 2.296 . 0 0 "[ . 1]" 1
21 1 4 LEU HA 1 4 LEU QB . . 2.700 2.527 2.484 2.579 . 0 0 "[ . 1]" 1
22 1 4 LEU HA 1 4 LEU MD1 . . 3.500 2.179 2.157 2.221 . 0 0 "[ . 1]" 1
23 1 4 LEU HA 1 4 LEU MD2 . . 3.800 2.335 2.166 2.484 . 0 0 "[ . 1]" 1
24 1 4 LEU QB 1 5 SER H . . 3.100 2.629 2.435 2.782 . 0 0 "[ . 1]" 1
25 1 4 LEU QB 1 5 SER HB2 . . 4.900 4.700 3.961 5.453 0.553 5 1 "[ + 1]" 1
26 1 4 LEU QB 1 6 THR H . . 4.200 4.961 4.847 5.111 0.911 6 10 [*****+*-**] 1
27 1 4 LEU QB 1 8 VAL QG . . 3.800 3.881 3.715 4.162 0.362 10 0 "[ . 1]" 1
28 1 5 SER H 1 5 SER HA . . 3.100 2.796 2.709 2.833 . 0 0 "[ . 1]" 1
29 1 5 SER H 1 5 SER HB2 . . 3.600 2.737 2.476 3.414 . 0 0 "[ . 1]" 1
30 1 5 SER H 1 6 THR H . . 3.500 2.950 2.801 3.077 . 0 0 "[ . 1]" 1
31 1 5 SER H 1 8 VAL QG . . 5.400 4.246 4.148 4.319 . 0 0 "[ . 1]" 1
32 1 5 SER HA 1 5 SER HB3 . . 3.000 2.682 2.239 3.050 0.050 1 0 "[ . 1]" 1
33 1 5 SER HA 1 5 SER HB2 . . 3.100 2.713 2.459 3.044 . 0 0 "[ . 1]" 1
34 1 5 SER HA 1 6 THR H . . 3.600 3.620 3.573 3.645 0.045 6 0 "[ . 1]" 1
35 1 5 SER HA 1 8 VAL HB . . 3.300 4.465 4.318 4.604 1.304 4 10 [***+***-**] 1
36 1 5 SER HB2 1 6 THR H . . 4.300 3.145 2.309 3.874 . 0 0 "[ . 1]" 1
37 1 6 THR H 1 6 THR HA . . 3.100 2.806 2.734 2.892 . 0 0 "[ . 1]" 1
38 1 6 THR H 1 6 THR HB . . 3.400 2.592 2.181 2.682 . 0 0 "[ . 1]" 1
39 1 6 THR H 1 6 THR MG . . 3.800 3.676 3.632 3.738 . 0 0 "[ . 1]" 1
40 1 6 THR H 1 8 VAL H . . 4.300 4.519 4.390 4.626 0.326 6 0 "[ . 1]" 1
41 1 6 THR HA 1 6 THR HB . . 3.100 3.042 3.015 3.055 . 0 0 "[ . 1]" 1
42 1 6 THR HA 1 6 THR MG . . 3.600 2.373 2.318 2.708 . 0 0 "[ . 1]" 1
43 1 6 THR HA 1 9 LEU HB2 . . 3.100 2.761 2.574 2.942 . 0 0 "[ . 1]" 1
44 1 6 THR HB 1 8 VAL H . . 5.800 5.287 5.159 5.513 . 0 0 "[ . 1]" 1
45 1 8 VAL H 1 8 VAL HA . . 3.100 2.842 2.822 2.853 . 0 0 "[ . 1]" 1
46 1 8 VAL H 1 8 VAL HB . . 2.800 2.468 2.425 2.526 . 0 0 "[ . 1]" 1
47 1 8 VAL H 1 8 VAL QG . . 3.700 2.342 2.269 2.390 . 0 0 "[ . 1]" 1
48 1 8 VAL HA 1 9 LEU HA . . 4.800 4.827 4.807 4.854 0.054 6 0 "[ . 1]" 1
49 1 8 VAL HA 1 10 GLY H . . 5.100 4.498 4.465 4.538 . 0 0 "[ . 1]" 1
50 1 8 VAL HA 1 11 LYS H . . 3.800 3.344 3.278 3.411 . 0 0 "[ . 1]" 1
51 1 8 VAL HA 1 11 LYS QB . . 3.300 2.514 2.218 3.382 0.082 6 0 "[ . 1]" 1
52 1 8 VAL HA 1 11 LYS HG3 . . 4.800 3.971 3.433 5.208 0.408 9 0 "[ . 1]" 1
53 1 8 VAL HA 1 11 LYS QD . . 5.400 3.566 2.977 5.090 . 0 0 "[ . 1]" 1
54 1 8 VAL HA 1 12 LEU H . . 4.600 3.678 3.586 3.714 . 0 0 "[ . 1]" 1
55 1 8 VAL QG 1 9 LEU HA . . 5.400 3.282 3.261 3.312 . 0 0 "[ . 1]" 1
56 1 8 VAL QG 1 10 GLY H . . 7.000 4.339 4.284 4.382 . 0 0 "[ . 1]" 1
57 1 8 VAL QG 1 11 LYS H . . 6.300 4.397 4.330 4.466 . 0 0 "[ . 1]" 1
58 1 8 VAL QG 1 12 LEU H . . 5.700 3.585 3.542 3.661 . 0 0 "[ . 1]" 1
59 1 9 LEU H 1 9 LEU HA . . 3.000 2.858 2.848 2.870 . 0 0 "[ . 1]" 1
60 1 9 LEU H 1 9 LEU HB2 . . 3.000 2.400 2.376 2.415 . 0 0 "[ . 1]" 1
61 1 9 LEU H 1 9 LEU HB3 . . 3.500 3.599 3.591 3.608 0.108 8 0 "[ . 1]" 1
62 1 9 LEU H 1 9 LEU HG . . 3.300 2.401 2.342 2.478 . 0 0 "[ . 1]" 1
63 1 9 LEU H 1 9 LEU MD1 . . 3.500 3.440 3.392 3.471 . 0 0 "[ . 1]" 1
64 1 9 LEU H 1 10 GLY H . . 3.400 2.771 2.704 2.815 . 0 0 "[ . 1]" 1
65 1 9 LEU H 1 10 GLY HA3 . . 5.000 4.972 4.893 5.029 0.029 9 0 "[ . 1]" 1
66 1 9 LEU H 1 11 LYS H . . 4.300 4.332 4.246 4.434 0.134 2 0 "[ . 1]" 1
67 1 9 LEU H 1 12 LEU H . . 5.200 4.803 4.750 4.836 . 0 0 "[ . 1]" 1
68 1 9 LEU H 1 13 SER H . . 5.700 5.902 5.867 5.956 0.256 6 0 "[ . 1]" 1
69 1 9 LEU HA 1 9 LEU HB2 . . 3.000 3.040 3.036 3.043 0.043 7 0 "[ . 1]" 1
70 1 9 LEU HA 1 9 LEU HG . . 2.900 2.880 2.814 2.927 0.027 5 0 "[ . 1]" 1
71 1 9 LEU HA 1 10 GLY H . . 3.900 3.591 3.580 3.605 . 0 0 "[ . 1]" 1
72 1 9 LEU HB2 1 10 GLY H . . 3.900 2.514 2.462 2.572 . 0 0 "[ . 1]" 1
73 1 9 LEU HB3 1 10 GLY H . . 4.500 3.439 3.371 3.508 . 0 0 "[ . 1]" 1
74 1 9 LEU HG 1 10 GLY H . . 4.700 4.486 4.438 4.564 . 0 0 "[ . 1]" 1
75 1 9 LEU MD1 1 10 GLY H . . 6.100 4.367 4.310 4.423 . 0 0 "[ . 1]" 1
76 1 10 GLY H 1 10 GLY HA2 . . 3.000 2.803 2.790 2.820 . 0 0 "[ . 1]" 1
77 1 10 GLY H 1 10 GLY HA3 . . 3.100 2.279 2.271 2.289 . 0 0 "[ . 1]" 1
78 1 10 GLY H 1 11 LYS H . . 3.400 2.880 2.813 2.925 . 0 0 "[ . 1]" 1
79 1 10 GLY H 1 12 LEU H . . 5.100 4.514 4.419 4.602 . 0 0 "[ . 1]" 1
80 1 10 GLY H 1 13 SER H . . 5.600 4.807 4.739 4.865 . 0 0 "[ . 1]" 1
81 1 10 GLY HA2 1 11 LYS H . . 3.600 3.606 3.589 3.631 0.031 6 0 "[ . 1]" 1
82 1 10 GLY HA2 1 12 LEU H . . 6.000 4.997 4.854 5.138 . 0 0 "[ . 1]" 1
83 1 10 GLY HA3 1 11 LYS H . . 3.800 2.670 2.617 2.801 . 0 0 "[ . 1]" 1
84 1 10 GLY HA3 1 12 LEU H . . 6.000 5.043 4.957 5.167 . 0 0 "[ . 1]" 1
85 1 10 GLY HA3 1 13 SER H . . 5.000 4.965 4.816 5.113 0.113 5 0 "[ . 1]" 1
86 1 11 LYS H 1 11 LYS HA . . 2.900 2.822 2.787 2.859 . 0 0 "[ . 1]" 1
87 1 11 LYS H 1 11 LYS QB . . 3.100 2.323 2.160 2.439 . 0 0 "[ . 1]" 1
88 1 11 LYS H 1 11 LYS HG2 . . 3.700 3.730 2.941 4.528 0.828 9 3 "[ -. +*]" 1
89 1 11 LYS H 1 11 LYS HG3 . . 3.900 3.404 2.557 4.587 0.687 4 2 "[ +. -]" 1
90 1 11 LYS H 1 11 LYS QD . . 5.200 4.271 4.050 4.414 . 0 0 "[ . 1]" 1
91 1 11 LYS H 1 11 LYS QE . . 7.000 5.395 4.930 5.992 . 0 0 "[ . 1]" 1
92 1 11 LYS H 1 12 LEU H . . 3.400 2.996 2.775 3.086 . 0 0 "[ . 1]" 1
93 1 11 LYS H 1 13 SER H . . 4.600 4.416 4.310 4.516 . 0 0 "[ . 1]" 1
94 1 11 LYS HA 1 11 LYS HG3 . . 3.100 3.166 2.524 3.727 0.627 4 2 "[ +.- 1]" 1
95 1 11 LYS QB 1 12 LEU H . . 3.800 2.431 2.217 3.436 . 0 0 "[ . 1]" 1
96 1 11 LYS HG2 1 12 LEU H . . 6.000 4.283 2.334 4.944 . 0 0 "[ . 1]" 1
97 1 11 LYS HG3 1 12 LEU H . . 5.700 4.315 2.663 4.795 . 0 0 "[ . 1]" 1
98 1 12 LEU H 1 12 LEU HA . . 2.900 2.784 2.740 2.830 . 0 0 "[ . 1]" 1
99 1 12 LEU H 1 12 LEU QB . . 3.100 2.411 2.376 2.444 . 0 0 "[ . 1]" 1
100 1 12 LEU H 1 12 LEU HG . . 3.000 2.304 2.228 2.395 . 0 0 "[ . 1]" 1
101 1 12 LEU H 1 12 LEU MD1 . . 4.000 3.448 3.400 3.478 . 0 0 "[ . 1]" 1
102 1 12 LEU H 1 13 SER H . . 3.700 2.949 2.834 3.049 . 0 0 "[ . 1]" 1
103 1 12 LEU H 1 14 GLN H . . 4.700 4.593 4.455 4.669 . 0 0 "[ . 1]" 1
104 1 12 LEU H 1 15 GLU H . . 5.700 4.790 4.707 4.854 . 0 0 "[ . 1]" 1
105 1 12 LEU H 1 15 GLU HB2 . . 6.000 4.849 4.507 5.272 . 0 0 "[ . 1]" 1
106 1 12 LEU H 1 15 GLU HB3 . . 6.000 4.890 4.565 5.677 . 0 0 "[ . 1]" 1
107 1 12 LEU H 1 15 GLU QG . . 7.300 6.229 5.870 6.615 . 0 0 "[ . 1]" 1
108 1 12 LEU H 1 16 LEU H . . 5.270 5.702 5.531 5.874 0.604 9 4 "[ *-*. +1]" 1
109 1 12 LEU HA 1 12 LEU QB . . 2.500 2.434 2.426 2.442 . 0 0 "[ . 1]" 1
110 1 12 LEU HA 1 12 LEU HG . . 3.000 2.882 2.835 2.921 . 0 0 "[ . 1]" 1
111 1 12 LEU QB 1 13 SER H . . 3.700 2.482 2.420 2.519 . 0 0 "[ . 1]" 1
112 1 12 LEU HG 1 13 SER H . . 4.200 4.527 4.460 4.556 0.356 10 0 "[ . 1]" 1
113 1 12 LEU MD1 1 13 SER H . . 4.800 4.406 4.340 4.429 . 0 0 "[ . 1]" 1
114 1 13 SER H 1 13 SER HA . . 3.000 2.809 2.792 2.819 . 0 0 "[ . 1]" 1
115 1 13 SER H 1 13 SER HB2 . . 3.500 2.427 2.393 2.453 . 0 0 "[ . 1]" 1
116 1 13 SER H 1 13 SER HB3 . . 3.500 2.585 2.541 2.624 . 0 0 "[ . 1]" 1
117 1 13 SER H 1 14 GLN H . . 3.600 2.967 2.917 3.041 . 0 0 "[ . 1]" 1
118 1 13 SER H 1 14 GLN HB2 . . 5.600 5.070 4.828 5.280 . 0 0 "[ . 1]" 1
119 1 13 SER H 1 15 GLU H . . 4.800 4.339 4.182 4.461 . 0 0 "[ . 1]" 1
120 1 13 SER H 1 16 LEU H . . 6.000 4.810 4.750 4.866 . 0 0 "[ . 1]" 1
121 1 13 SER H 1 16 LEU HG . . 6.000 5.005 4.622 5.435 . 0 0 "[ . 1]" 1
122 1 13 SER HA 1 13 SER HB3 . . 2.700 3.053 3.049 3.057 0.357 6 0 "[ . 1]" 1
123 1 13 SER HB2 1 14 GLN H . . 4.300 3.780 3.740 3.804 . 0 0 "[ . 1]" 1
124 1 13 SER HB2 1 16 LEU QD . . 5.200 4.639 4.038 5.457 0.257 1 0 "[ . 1]" 1
125 1 13 SER HB2 1 17 HIS QB . . 7.000 5.773 5.519 5.949 . 0 0 "[ . 1]" 1
126 1 13 SER HB3 1 14 GLN H . . 3.800 2.384 2.338 2.442 . 0 0 "[ . 1]" 1
127 1 14 GLN H 1 14 GLN HA . . 2.800 2.871 2.838 2.891 0.091 5 0 "[ . 1]" 1
128 1 14 GLN H 1 14 GLN HB2 . . 3.200 2.412 2.310 2.487 . 0 0 "[ . 1]" 1
129 1 14 GLN H 1 14 GLN HB3 . . 3.360 3.591 3.569 3.620 0.260 7 0 "[ . 1]" 1
130 1 14 GLN H 1 14 GLN HG2 . . 3.600 3.303 2.368 3.691 0.091 5 0 "[ . 1]" 1
131 1 14 GLN H 1 14 GLN HG3 . . 3.500 2.561 2.225 3.678 0.178 9 0 "[ . 1]" 1
132 1 14 GLN H 1 15 GLU H . . 3.400 2.672 2.547 2.830 . 0 0 "[ . 1]" 1
133 1 14 GLN H 1 16 LEU H . . 5.100 4.462 4.381 4.589 . 0 0 "[ . 1]" 1
134 1 14 GLN H 1 17 HIS H . . 4.600 4.739 4.671 4.809 0.209 9 0 "[ . 1]" 1
135 1 14 GLN H 1 17 HIS QB . . 5.900 4.664 4.519 4.798 . 0 0 "[ . 1]" 1
136 1 14 GLN HA 1 14 GLN HB2 . . 2.950 3.046 3.039 3.051 0.101 1 0 "[ . 1]" 1
137 1 14 GLN HA 1 14 GLN HB3 . . 2.800 2.524 2.478 2.624 . 0 0 "[ . 1]" 1
138 1 14 GLN HA 1 14 GLN HG2 . . 3.200 2.549 2.397 2.827 . 0 0 "[ . 1]" 1
139 1 14 GLN HA 1 14 GLN HG3 . . 3.000 3.152 2.880 3.768 0.768 4 2 "[ +. -1]" 1
140 1 14 GLN HA 1 17 HIS QB . . 4.100 2.641 2.495 2.830 . 0 0 "[ . 1]" 1
141 1 14 GLN HB3 1 17 HIS QB . . 5.700 4.602 4.400 4.937 . 0 0 "[ . 1]" 1
142 1 14 GLN HG2 1 15 GLU H . . 5.000 4.840 4.425 5.004 0.004 2 0 "[ . 1]" 1
143 1 14 GLN HG2 1 17 HIS QB . . 7.000 4.725 4.537 5.135 . 0 0 "[ . 1]" 1
144 1 15 GLU H 1 15 GLU HA . . 2.700 2.789 2.731 2.831 0.131 2 0 "[ . 1]" 1
145 1 15 GLU H 1 15 GLU HB2 . . 3.000 2.192 2.062 2.306 . 0 0 "[ . 1]" 1
146 1 15 GLU H 1 15 GLU HB3 . . 3.000 2.711 2.461 3.207 0.207 9 0 "[ . 1]" 1
147 1 15 GLU H 1 15 GLU QG . . 4.600 3.900 3.786 4.013 . 0 0 "[ . 1]" 1
148 1 15 GLU H 1 16 LEU H . . 3.800 2.904 2.770 3.016 . 0 0 "[ . 1]" 1
149 1 15 GLU H 1 16 LEU HG . . 5.600 4.739 4.424 4.875 . 0 0 "[ . 1]" 1
150 1 15 GLU H 1 16 LEU QD . . 5.100 4.929 4.706 5.063 . 0 0 "[ . 1]" 1
151 1 15 GLU H 1 17 HIS H . . 4.500 4.113 3.951 4.277 . 0 0 "[ . 1]" 1
152 1 15 GLU H 1 17 HIS QB . . 7.000 4.792 4.487 5.022 . 0 0 "[ . 1]" 1
153 1 15 GLU HA 1 15 GLU HB2 . . 2.700 2.580 2.458 2.837 0.137 9 0 "[ . 1]" 1
154 1 15 GLU HA 1 15 GLU HB3 . . 3.000 3.037 2.968 3.054 0.054 7 0 "[ . 1]" 1
155 1 15 GLU HA 1 15 GLU QG . . 3.600 2.369 2.132 2.558 . 0 0 "[ . 1]" 1
156 1 15 GLU HA 1 16 LEU H . . 3.900 3.636 3.612 3.653 . 0 0 "[ . 1]" 1
157 1 15 GLU HA 1 18 LYS QB . . 3.300 2.872 2.470 4.509 1.209 3 1 "[ + . 1]" 1
158 1 15 GLU HB2 1 16 LEU H . . 3.900 3.640 3.211 3.800 . 0 0 "[ . 1]" 1
159 1 15 GLU HB2 1 16 LEU QD . . 6.300 5.364 5.026 5.764 . 0 0 "[ . 1]" 1
160 1 15 GLU HB2 1 17 HIS H . . 5.900 5.641 5.423 5.821 . 0 0 "[ . 1]" 1
161 1 15 GLU HB3 1 16 LEU H . . 4.000 2.476 2.333 2.607 . 0 0 "[ . 1]" 1
162 1 15 GLU HB3 1 17 HIS H . . 5.400 4.949 4.845 5.048 . 0 0 "[ . 1]" 1
163 1 15 GLU QG 1 16 LEU H . . 5.700 3.897 3.541 4.261 . 0 0 "[ . 1]" 1
164 1 15 GLU QG 1 18 LYS QB . . 5.800 4.236 3.774 5.926 0.126 3 0 "[ . 1]" 1
165 1 15 GLU QG 1 18 LYS QD . . 7.300 4.446 3.898 5.715 . 0 0 "[ . 1]" 1
166 1 15 GLU QG 1 19 LEU HB3 . . 5.200 5.117 4.713 5.686 0.486 2 0 "[ . 1]" 1
167 1 15 GLU QG 1 19 LEU QD . . 5.600 4.134 3.607 4.681 . 0 0 "[ . 1]" 1
168 1 16 LEU H 1 16 LEU HA . . 3.000 2.862 2.843 2.879 . 0 0 "[ . 1]" 1
169 1 16 LEU H 1 16 LEU QB . . 3.000 2.451 2.402 2.500 . 0 0 "[ . 1]" 1
170 1 16 LEU H 1 16 LEU HG . . 3.600 2.432 2.278 2.630 . 0 0 "[ . 1]" 1
171 1 16 LEU H 1 16 LEU QD . . 3.900 3.133 3.046 3.177 . 0 0 "[ . 1]" 1
172 1 16 LEU H 1 17 HIS H . . 3.900 2.695 2.639 2.732 . 0 0 "[ . 1]" 1
173 1 16 LEU H 1 17 HIS QB . . 6.400 4.471 4.342 4.546 . 0 0 "[ . 1]" 1
174 1 16 LEU H 1 18 LYS H . . 5.500 4.168 4.064 4.294 . 0 0 "[ . 1]" 1
175 1 16 LEU HA 1 16 LEU HG . . 4.300 3.456 2.987 3.775 . 0 0 "[ . 1]" 1
176 1 16 LEU HA 1 16 LEU QD . . 3.500 2.904 2.142 3.433 . 0 0 "[ . 1]" 1
177 1 16 LEU HA 1 17 HIS HA . . 4.700 4.791 4.707 4.843 0.143 2 0 "[ . 1]" 1
178 1 16 LEU QB 1 16 LEU HG . . 2.800 2.476 2.438 2.508 . 0 0 "[ . 1]" 1
179 1 16 LEU QB 1 17 HIS H . . 3.700 3.212 2.512 3.663 . 0 0 "[ . 1]" 1
180 1 16 LEU HG 1 17 HIS H . . 4.400 3.204 2.220 4.513 0.113 1 0 "[ . 1]" 1
181 1 16 LEU HG 1 17 HIS QB . . 6.400 4.650 3.533 6.168 . 0 0 "[ . 1]" 1
182 1 17 HIS H 1 17 HIS QB . . 3.800 2.258 2.210 2.297 . 0 0 "[ . 1]" 1
183 1 17 HIS H 1 17 HIS HD1 . . 5.800 4.881 4.627 4.985 . 0 0 "[ . 1]" 1
184 1 17 HIS H 1 18 LYS H . . 3.500 2.778 2.728 2.830 . 0 0 "[ . 1]" 1
185 1 17 HIS HA 1 17 HIS HD1 . . 4.400 2.879 2.196 4.440 0.040 2 0 "[ . 1]" 1
186 1 17 HIS HA 1 18 LYS H . . 4.600 3.584 3.564 3.613 . 0 0 "[ . 1]" 1
187 1 17 HIS HA 1 20 GLN H . . 4.400 3.797 3.366 4.251 . 0 0 "[ . 1]" 1
188 1 17 HIS HA 1 20 GLN QB . . 4.100 3.976 3.031 4.493 0.393 4 0 "[ . 1]" 1
189 1 17 HIS HA 1 20 GLN QG . . 4.600 2.671 2.192 4.076 . 0 0 "[ . 1]" 1
190 1 17 HIS QB 1 18 LYS H . . 4.700 2.725 2.587 2.829 . 0 0 "[ . 1]" 1
191 1 17 HIS QB 1 18 LYS HA . . 5.600 4.356 4.288 4.475 . 0 0 "[ . 1]" 1
192 1 17 HIS QB 1 18 LYS QB . . 5.300 4.296 3.917 4.576 . 0 0 "[ . 1]" 1
193 1 17 HIS QB 1 19 LEU HB3 . . 6.700 6.152 5.945 6.240 . 0 0 "[ . 1]" 1
194 1 17 HIS QB 1 20 GLN QB . . 6.600 5.617 4.692 6.094 . 0 0 "[ . 1]" 1
195 1 17 HIS QB 1 20 GLN QG . . 6.000 4.478 4.074 5.663 . 0 0 "[ . 1]" 1
196 1 17 HIS QB 1 21 THR MG . . 8.000 5.172 4.592 6.142 . 0 0 "[ . 1]" 1
197 1 17 HIS HD1 1 18 LYS HA . . 5.500 4.236 3.329 5.927 0.427 5 0 "[ . 1]" 1
198 1 17 HIS HD1 1 21 THR MG . . 5.400 3.518 2.529 5.175 . 0 0 "[ . 1]" 1
199 1 17 HIS HE1 1 21 THR MG . . 5.200 3.489 3.002 4.487 . 0 0 "[ . 1]" 1
200 1 18 LYS H 1 18 LYS HA . . 3.000 2.884 2.851 2.950 . 0 0 "[ . 1]" 1
201 1 18 LYS H 1 18 LYS QB . . 2.900 2.269 2.108 2.776 . 0 0 "[ . 1]" 1
202 1 18 LYS H 1 18 LYS QD . . 6.100 3.859 2.594 4.349 . 0 0 "[ . 1]" 1
203 1 18 LYS H 1 19 LEU H . . 2.900 2.679 2.496 2.828 . 0 0 "[ . 1]" 1
204 1 18 LYS H 1 19 LEU HB2 . . 5.200 4.969 4.717 5.207 0.007 1 0 "[ . 1]" 1
205 1 18 LYS H 1 19 LEU HB3 . . 4.500 4.729 4.521 4.891 0.391 8 0 "[ . 1]" 1
206 1 18 LYS H 1 19 LEU QD . . 5.600 5.536 5.397 5.651 0.051 8 0 "[ . 1]" 1
207 1 18 LYS H 1 20 GLN H . . 4.500 4.398 4.203 4.534 0.034 4 0 "[ . 1]" 1
208 1 18 LYS HA 1 18 LYS QB . . 2.700 2.432 2.101 2.568 . 0 0 "[ . 1]" 1
209 1 18 LYS HA 1 18 LYS QD . . 4.900 3.768 2.241 4.018 . 0 0 "[ . 1]" 1
210 1 18 LYS HA 1 19 LEU H . . 3.500 3.590 3.560 3.622 0.122 5 0 "[ . 1]" 1
211 1 18 LYS HA 1 21 THR H . . 5.100 3.563 3.145 3.691 . 0 0 "[ . 1]" 1
212 1 18 LYS HA 1 21 THR MG . . 4.700 3.915 2.287 4.511 . 0 0 "[ . 1]" 1
213 1 18 LYS HA 1 22 TYR H . . 5.700 4.662 4.092 5.274 . 0 0 "[ . 1]" 1
214 1 18 LYS QB 1 19 LEU H . . 3.300 2.598 2.403 3.600 0.300 3 0 "[ . 1]" 1
215 1 18 LYS QB 1 20 GLN H . . 5.000 4.932 4.703 5.406 0.406 3 0 "[ . 1]" 1
216 1 18 LYS QB 1 22 TYR QB . . 5.800 4.742 4.119 5.689 . 0 0 "[ . 1]" 1
217 1 18 LYS QG 1 19 LEU H . . 7.000 3.987 2.446 4.328 . 0 0 "[ . 1]" 1
218 1 19 LEU H 1 19 LEU HA . . 2.900 2.742 2.704 2.791 . 0 0 "[ . 1]" 1
219 1 19 LEU H 1 19 LEU HB2 . . 3.400 2.451 2.368 2.611 . 0 0 "[ . 1]" 1
220 1 19 LEU H 1 19 LEU HB3 . . 3.100 2.532 2.396 2.594 . 0 0 "[ . 1]" 1
221 1 19 LEU H 1 19 LEU HG . . 3.900 4.503 4.431 4.536 0.636 5 10 [-***+*****] 1
222 1 19 LEU H 1 19 LEU QD . . 4.700 3.700 3.658 3.760 . 0 0 "[ . 1]" 1
223 1 19 LEU H 1 20 GLN H . . 3.500 3.033 2.954 3.134 . 0 0 "[ . 1]" 1
224 1 19 LEU H 1 21 THR H . . 6.000 4.296 4.122 4.572 . 0 0 "[ . 1]" 1
225 1 19 LEU HA 1 19 LEU HB2 . . 2.800 2.441 2.376 2.470 . 0 0 "[ . 1]" 1
226 1 19 LEU HA 1 21 THR H . . 5.500 4.215 3.843 4.814 . 0 0 "[ . 1]" 1
227 1 19 LEU HA 1 22 TYR H . . 5.200 3.438 3.287 3.617 . 0 0 "[ . 1]" 1
228 1 19 LEU HA 1 22 TYR QB . . 3.800 2.497 2.142 3.016 . 0 0 "[ . 1]" 1
229 1 19 LEU HA 1 22 TYR QD . . 6.600 3.585 3.053 4.162 . 0 0 "[ . 1]" 1
230 1 19 LEU HB2 1 19 LEU HG . . 2.700 3.059 3.056 3.066 0.366 1 0 "[ . 1]" 1
231 1 19 LEU HB2 1 20 GLN H . . 4.400 3.879 3.792 4.028 . 0 0 "[ . 1]" 1
232 1 19 LEU HB3 1 20 GLN H . . 4.400 2.484 2.381 2.673 . 0 0 "[ . 1]" 1
233 1 19 LEU HG 1 20 GLN H . . 4.100 3.526 3.354 3.814 . 0 0 "[ . 1]" 1
234 1 19 LEU QD 1 20 GLN H . . 5.400 3.788 3.694 3.956 . 0 0 "[ . 1]" 1
235 1 19 LEU QD 1 20 GLN HE21 . . 6.900 6.228 4.802 7.641 0.741 9 1 "[ . +1]" 1
236 1 20 GLN H 1 20 GLN QB . . 3.000 2.484 2.334 2.593 . 0 0 "[ . 1]" 1
237 1 20 GLN H 1 20 GLN QG . . 3.600 2.175 1.967 2.428 . 0 0 "[ . 1]" 1
238 1 20 GLN H 1 21 THR H . . 3.700 2.880 2.792 2.964 . 0 0 "[ . 1]" 1
239 1 20 GLN H 1 21 THR HA . . 6.000 5.495 5.440 5.576 . 0 0 "[ . 1]" 1
240 1 20 GLN H 1 21 THR MG . . 6.000 4.584 4.344 4.815 . 0 0 "[ . 1]" 1
241 1 20 GLN H 1 22 TYR H . . 4.600 4.204 4.063 4.320 . 0 0 "[ . 1]" 1
242 1 20 GLN HA 1 20 GLN QB . . 2.700 2.206 2.135 2.443 . 0 0 "[ . 1]" 1
243 1 20 GLN HA 1 20 GLN QG . . 3.600 3.144 2.288 3.371 . 0 0 "[ . 1]" 1
244 1 20 GLN QB 1 21 THR H . . 3.500 3.494 2.487 3.952 0.452 2 0 "[ . 1]" 1
245 1 20 GLN QB 1 21 THR HA . . 4.900 4.479 3.822 4.862 . 0 0 "[ . 1]" 1
246 1 20 GLN QB 1 21 THR MG . . 4.500 3.807 2.851 4.097 . 0 0 "[ . 1]" 1
247 1 20 GLN QB 1 22 TYR H . . 5.600 4.930 4.503 5.196 . 0 0 "[ . 1]" 1
248 1 20 GLN QG 1 21 THR H . . 5.300 2.933 2.118 4.275 . 0 0 "[ . 1]" 1
249 1 20 GLN QG 1 21 THR HA . . 5.000 4.254 3.600 5.764 0.764 1 2 "[+ . - 1]" 1
250 1 21 THR H 1 21 THR HB . . 3.500 3.544 2.660 3.757 0.257 5 0 "[ . 1]" 1
251 1 21 THR H 1 21 THR MG . . 3.800 2.715 2.168 3.133 . 0 0 "[ . 1]" 1
252 1 21 THR H 1 22 TYR H . . 3.400 2.462 2.115 2.706 . 0 0 "[ . 1]" 1
253 1 21 THR H 1 22 TYR HA . . 6.000 4.790 4.169 5.228 . 0 0 "[ . 1]" 1
254 1 21 THR H 1 22 TYR QB . . 4.200 4.170 3.818 4.513 0.313 8 0 "[ . 1]" 1
255 1 21 THR HA 1 21 THR MG . . 3.700 2.389 2.267 3.256 . 0 0 "[ . 1]" 1
256 1 21 THR HA 1 22 TYR H . . 3.600 3.369 3.116 3.527 . 0 0 "[ . 1]" 1
257 1 21 THR HA 1 22 TYR HA . . 5.500 4.769 4.631 4.865 . 0 0 "[ . 1]" 1
258 1 21 THR HA 1 22 TYR QB . . 5.000 5.140 4.882 5.272 0.272 9 0 "[ . 1]" 1
259 1 21 THR HB 1 22 TYR H . . 4.200 4.247 3.810 4.506 0.306 5 0 "[ . 1]" 1
260 1 21 THR MG 1 22 TYR H . . 4.700 4.214 2.917 4.476 . 0 0 "[ . 1]" 1
261 1 21 THR MG 1 22 TYR HA . . 7.000 5.357 3.505 5.677 . 0 0 "[ . 1]" 1
262 1 21 THR MG 1 22 TYR QB . . 6.500 5.606 4.366 5.978 . 0 0 "[ . 1]" 1
263 1 22 TYR H 1 22 TYR QB . . 2.900 2.210 2.107 2.303 . 0 0 "[ . 1]" 1
264 1 22 TYR H 1 23 PRO QD . . 4.600 4.457 4.388 4.545 . 0 0 "[ . 1]" 1
265 1 22 TYR HA 1 23 PRO HA . . 5.800 4.441 4.311 4.572 . 0 0 "[ . 1]" 1
266 1 22 TYR HA 1 23 PRO HB3 . . 5.000 4.922 4.698 5.202 0.202 4 0 "[ . 1]" 1
267 1 22 TYR HA 1 23 PRO QD . . 3.000 2.158 2.116 2.191 . 0 0 "[ . 1]" 1
268 1 22 TYR QB 1 23 PRO HA . . 5.100 4.644 4.461 4.936 . 0 0 "[ . 1]" 1
269 1 22 TYR QB 1 23 PRO HG2 . . 4.100 4.035 3.672 4.977 0.877 7 1 "[ . + 1]" 1
270 1 22 TYR QB 1 23 PRO QD . . 3.200 2.571 2.188 3.405 0.205 7 0 "[ . 1]" 1
271 1 22 TYR QD 1 23 PRO QD . . 6.300 3.250 2.872 3.676 . 0 0 "[ . 1]" 1
272 1 23 PRO HA 1 23 PRO HB3 . . 3.100 2.308 2.287 2.326 . 0 0 "[ . 1]" 1
273 1 23 PRO HA 1 23 PRO QD . . 4.300 3.301 3.203 3.351 . 0 0 "[ . 1]" 1
274 1 23 PRO HB2 1 23 PRO HG2 . . 2.600 2.413 2.404 2.425 . 0 0 "[ . 1]" 1
275 1 23 PRO HB2 1 23 PRO QD . . 3.800 3.564 3.548 3.580 . 0 0 "[ . 1]" 1
276 1 23 PRO HB2 1 24 ARG H . . 4.000 3.353 2.223 4.351 0.351 8 0 "[ . 1]" 1
277 1 23 PRO HB3 1 23 PRO QD . . 3.500 2.745 2.697 2.804 . 0 0 "[ . 1]" 1
278 1 23 PRO HB3 1 24 ARG H . . 4.000 3.973 3.365 4.530 0.530 8 1 "[ . + 1]" 1
279 1 23 PRO QD 1 23 PRO HG2 . . 2.700 2.270 2.243 2.291 . 0 0 "[ . 1]" 1
280 1 23 PRO QD 1 24 ARG H . . 5.100 4.569 2.801 5.000 . 0 0 "[ . 1]" 1
281 1 24 ARG H 1 24 ARG HB2 . . 3.200 2.633 2.135 3.549 0.349 9 0 "[ . 1]" 1
282 1 24 ARG H 1 24 ARG HB3 . . 3.200 2.769 2.390 3.558 0.358 6 0 "[ . 1]" 1
283 1 24 ARG H 1 24 ARG QG . . 5.000 3.829 2.167 4.462 . 0 0 "[ . 1]" 1
284 1 25 THR H 1 25 THR HB . . 3.900 3.208 2.465 3.552 . 0 0 "[ . 1]" 1
285 1 25 THR H 1 25 THR MG . . 3.900 2.796 2.255 3.737 . 0 0 "[ . 1]" 1
286 1 25 THR H 1 26 ASN H . . 3.700 2.694 2.328 2.935 . 0 0 "[ . 1]" 1
287 1 25 THR HA 1 25 THR MG . . 3.500 2.312 2.258 2.435 . 0 0 "[ . 1]" 1
288 1 25 THR HA 1 26 ASN H . . 3.500 3.536 3.466 3.615 0.115 4 0 "[ . 1]" 1
289 1 25 THR HA 1 26 ASN HA . . 5.400 4.864 4.638 5.306 . 0 0 "[ . 1]" 1
290 1 25 THR HB 1 26 ASN H . . 4.100 3.113 2.309 3.811 . 0 0 "[ . 1]" 1
291 1 25 THR MG 1 26 ASN H . . 4.800 3.832 3.268 4.225 . 0 0 "[ . 1]" 1
292 1 25 THR MG 1 26 ASN HA . . 6.400 5.137 3.972 5.577 . 0 0 "[ . 1]" 1
293 1 26 ASN H 1 26 ASN HB2 . . 3.800 2.748 2.297 3.816 0.016 6 0 "[ . 1]" 1
294 1 26 ASN H 1 26 ASN HB3 . . 3.700 3.293 2.510 4.246 0.546 6 1 "[ .+ 1]" 1
295 1 26 ASN H 1 27 THR H . . 4.000 3.496 2.455 4.275 0.275 10 0 "[ . 1]" 1
296 1 26 ASN HA 1 27 THR H . . 3.300 2.469 2.175 2.977 . 0 0 "[ . 1]" 1
297 1 26 ASN HB2 1 27 THR H . . 5.000 4.572 4.452 4.669 . 0 0 "[ . 1]" 1
298 1 26 ASN HB3 1 27 THR H . . 4.700 4.381 4.214 4.519 . 0 0 "[ . 1]" 1
299 1 27 THR H 1 27 THR MG . . 4.300 3.375 2.628 3.978 . 0 0 "[ . 1]" 1
300 1 27 THR H 1 28 GLY H . . 3.700 3.559 2.434 4.453 0.753 5 1 "[ + 1]" 1
301 1 27 THR HA 1 27 THR MG . . 3.500 2.391 2.188 3.197 . 0 0 "[ . 1]" 1
302 1 27 THR HA 1 28 GLY H . . 3.200 2.726 2.181 3.598 0.398 10 0 "[ . 1]" 1
303 1 27 THR HA 1 29 SER H . . 4.300 4.041 3.331 4.681 0.381 3 0 "[ . 1]" 1
304 1 27 THR MG 1 28 GLY H . . 5.900 3.887 2.141 4.472 . 0 0 "[ . 1]" 1
305 1 28 GLY H 1 28 GLY HA3 . . 2.900 2.596 2.297 2.954 0.054 6 0 "[ . 1]" 1
306 1 28 GLY HA2 1 29 SER H . . 3.700 3.195 2.517 3.618 . 0 0 "[ . 1]" 1
307 1 28 GLY HA3 1 29 SER H . . 3.900 3.084 2.586 3.619 . 0 0 "[ . 1]" 1
308 1 29 SER H 1 29 SER HB2 . . 4.100 3.505 3.008 4.080 . 0 0 "[ . 1]" 1
309 1 29 SER H 1 30 GLY H . . 3.400 2.820 2.268 3.138 . 0 0 "[ . 1]" 1
310 1 29 SER HA 1 30 GLY H . . 4.500 3.069 2.533 3.613 . 0 0 "[ . 1]" 1
311 1 30 GLY H 1 31 THR H . . 4.000 3.514 2.377 4.669 0.669 2 1 "[ + . 1]" 1
312 1 30 GLY HA2 1 31 THR H . . 4.100 2.870 2.234 3.609 . 0 0 "[ . 1]" 1
313 1 30 GLY HA3 1 31 THR H . . 3.900 2.975 2.299 3.630 . 0 0 "[ . 1]" 1
314 1 31 THR H 1 31 THR HB . . 4.400 3.264 2.420 3.872 . 0 0 "[ . 1]" 1
315 1 31 THR HA 1 32 PRO HD3 . . 3.200 2.666 2.464 3.127 . 0 0 "[ . 1]" 1
316 1 31 THR HA 1 32 PRO HD2 . . 3.500 2.316 2.169 2.445 . 0 0 "[ . 1]" 1
317 1 31 THR HB 1 32 PRO HD3 . . 4.700 4.741 3.822 5.230 0.530 2 2 "[ +- . 1]" 1
318 1 31 THR HB 1 32 PRO HD2 . . 3.900 3.706 2.361 4.440 0.540 3 1 "[ + . 1]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 24
_Distance_constraint_stats_list.Viol_count 30
_Distance_constraint_stats_list.Viol_total 143.793
_Distance_constraint_stats_list.Viol_max 1.475
_Distance_constraint_stats_list.Viol_rms 0.2024
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0599
_Distance_constraint_stats_list.Viol_average_violations_only 0.4793
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 4 LEU 0.000 0.000 . 0 "[ . 1]"
1 5 SER 0.000 0.000 . 0 "[ . 1]"
1 6 THR 0.000 0.000 . 0 "[ . 1]"
1 8 VAL 0.000 0.000 . 0 "[ . 1]"
1 9 LEU 0.000 0.000 . 0 "[ . 1]"
1 10 GLY 0.374 0.128 6 0 "[ . 1]"
1 11 LYS 0.000 0.000 . 0 "[ . 1]"
1 12 LEU 0.000 0.000 . 0 "[ . 1]"
1 13 SER 0.000 0.000 . 0 "[ . 1]"
1 14 GLN 0.374 0.128 6 0 "[ . 1]"
1 15 GLU 0.000 0.000 . 0 "[ . 1]"
1 16 LEU 0.000 0.000 . 0 "[ . 1]"
1 17 HIS 11.342 1.475 4 6 "[ **+* * -1]"
1 18 LYS 2.663 0.632 4 1 "[ +. 1]"
1 21 THR 11.342 1.475 4 6 "[ **+* * -1]"
1 22 TYR 2.663 0.632 4 1 "[ +. 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 4 LEU O 1 8 VAL H . . 2.200 1.801 1.785 1.810 . 0 0 "[ . 1]" 2
2 1 5 SER O 1 9 LEU H . . 2.200 1.875 1.855 1.894 . 0 0 "[ . 1]" 2
3 1 6 THR O 1 10 GLY H . . 2.200 1.824 1.803 1.845 . 0 0 "[ . 1]" 2
4 1 8 VAL O 1 12 LEU H . . 2.200 1.799 1.781 1.819 . 0 0 "[ . 1]" 2
5 1 9 LEU O 1 13 SER H . . 2.200 1.840 1.831 1.861 . 0 0 "[ . 1]" 2
6 1 10 GLY O 1 14 GLN H . . 2.200 2.005 1.839 2.328 0.128 6 0 "[ . 1]" 2
7 1 11 LYS O 1 15 GLU H . . 2.200 1.757 1.726 1.796 . 0 0 "[ . 1]" 2
8 1 12 LEU O 1 16 LEU H . . 2.200 1.811 1.789 1.847 . 0 0 "[ . 1]" 2
9 1 14 GLN O 1 18 LYS H . . 2.200 1.842 1.805 1.869 . 0 0 "[ . 1]" 2
10 1 17 HIS O 1 21 THR H . . 2.200 2.872 2.306 3.675 1.475 4 6 "[ -*+* * *1]" 2
11 1 18 LYS O 1 22 TYR H . . 2.200 2.346 1.853 2.832 0.632 4 1 "[ +. 1]" 2
12 1 13 SER O 1 17 HIS H . . 2.200 1.969 1.852 2.159 . 0 0 "[ . 1]" 2
13 1 4 LEU O 1 8 VAL N . . 3.200 2.812 2.798 2.821 . 0 0 "[ . 1]" 2
14 1 5 SER O 1 9 LEU N . . 3.200 2.879 2.856 2.898 . 0 0 "[ . 1]" 2
15 1 6 THR O 1 10 GLY N . . 3.200 2.805 2.768 2.827 . 0 0 "[ . 1]" 2
16 1 8 VAL O 1 12 LEU N . . 3.200 2.802 2.781 2.833 . 0 0 "[ . 1]" 2
17 1 9 LEU O 1 13 SER N . . 3.200 2.843 2.832 2.871 . 0 0 "[ . 1]" 2
18 1 10 GLY O 1 14 GLN N . . 3.200 3.016 2.853 3.326 0.126 6 0 "[ . 1]" 2
19 1 11 LYS O 1 15 GLU N . . 3.200 2.749 2.714 2.800 . 0 0 "[ . 1]" 2
20 1 12 LEU O 1 16 LEU N . . 3.200 2.806 2.786 2.834 . 0 0 "[ . 1]" 2
21 1 14 GLN O 1 18 LYS N . . 3.200 2.773 2.728 2.826 . 0 0 "[ . 1]" 2
22 1 17 HIS O 1 21 THR N . . 3.200 3.663 3.237 4.448 1.248 4 3 "[ *+. -1]" 2
23 1 18 LYS O 1 22 TYR N . . 3.200 2.888 2.762 3.058 . 0 0 "[ . 1]" 2
24 1 13 SER O 1 17 HIS N . . 3.200 2.933 2.820 3.117 . 0 0 "[ . 1]" 2
stop_
save_
Contact the webmaster for help, if required. Thursday, May 9, 2024 8:18:35 PM GMT (wattos1)