NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
393242 |
1qfq   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1qfq
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 282
_Distance_constraint_stats_list.Viol_count 1903
_Distance_constraint_stats_list.Viol_total 54819.535
_Distance_constraint_stats_list.Viol_max 7.300
_Distance_constraint_stats_list.Viol_rms 0.6711
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2311
_Distance_constraint_stats_list.Viol_average_violations_only 0.9933
_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
2 2 ALA 42.146 0.955 25 29 [*****************-******+****]
2 3 GLN 94.778 2.396 16 29 [***************+*-***********]
2 4 THR 102.821 2.006 21 29 [**********-*********+********]
2 5 ARG 46.973 0.621 11 21 "[*- **** *+**** ****** ***]"
2 6 ARG 114.963 2.396 16 29 [*-*************+*************]
2 7 ARG 202.936 2.600 28 29 [**********-****************+*]
2 8 GLU 178.966 2.006 21 29 [*******************-+********]
2 9 ARG 106.708 1.545 5 29 [****+*******-****************]
2 10 ARG 85.623 1.129 17 29 [****************+**********-*]
2 11 ALA 212.648 2.600 28 29 [*******************-*******+*]
2 12 GLU 100.235 1.545 5 29 [****+*****************-******]
2 13 LYS 15.732 0.440 21 0 "[ . 1 . 2 . ]"
2 14 GLN 71.906 1.143 9 29 [********+***************-****]
2 15 ALA 2.106 0.120 20 0 "[ . 1 . 2 . ]"
2 16 GLN 71.674 2.809 3 29 [**+*********************-****]
2 17 TRP 0.544 0.038 13 0 "[ . 1 . 2 . ]"
2 18 LYS 763.500 4.652 21 29 [*****-**************+********]
2 19 ALA 286.212 3.911 2 29 [*+***************-***********]
2 20 ALA 33.336 0.941 29 29 [**********-*****************+]
2 21 ASN 62.072 2.749 21 29 [********************+*******-]
2 22 PRO 217.726 4.652 21 29 [*****-**************+********]
2 23 LEU 63.691 2.589 9 29 [*-******+********************]
2 24 LEU 259.155 7.300 5 29 [****+*****************-******]
2 25 VAL 33.268 1.465 22 29 [*-*******************+*******]
2 26 GLY 96.674 2.589 9 29 [*-******+********************]
2 27 VAL 0.005 0.005 21 0 "[ . 1 . 2 . ]"
2 28 SER 301.022 7.300 5 29 [****+**************-*********]
2 29 ALA 94.521 3.326 7 29 [******+************-*********]
2 30 LYS 0.080 0.072 17 0 "[ . 1 . 2 . ]"
2 31 PRO 111.630 5.018 15 29 [**************+***********-**]
2 32 VAL 3.504 0.555 17 5 "[ . - * . +* 2 * . ]"
2 33 ASN 3.504 0.555 17 5 "[ . - * . +* 2 * . ]"
2 34 ARG 0.000 0.000 . 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 2 10 ARG H 2 11 ALA HA 0.000 . 6.000 4.784 4.709 4.838 . 0 0 "[ . 1 . 2 . ]" 1
2 2 10 ARG H 2 11 ALA MB 0.000 . 5.000 4.045 3.956 4.108 . 0 0 "[ . 1 . 2 . ]" 1
3 2 10 ARG H 2 11 ALA H 0.000 . 3.000 2.441 2.364 2.496 . 0 0 "[ . 1 . 2 . ]" 1
4 2 9 ARG HA 2 10 ARG H 0.000 . 4.000 3.439 3.420 3.454 . 0 0 "[ . 1 . 2 . ]" 1
5 2 9 ARG QB 2 10 ARG H 0.000 . 3.000 3.095 3.041 3.130 0.130 22 0 "[ . 1 . 2 . ]" 1
6 2 9 ARG QG 2 10 ARG H 0.000 . 5.000 4.590 4.554 4.640 . 0 0 "[ . 1 . 2 . ]" 1
7 2 9 ARG H 2 10 ARG H 0.000 . 3.000 2.387 2.351 2.433 . 0 0 "[ . 1 . 2 . ]" 1
8 2 10 ARG HA 2 11 ALA H 0.000 . 4.000 3.323 3.283 3.360 . 0 0 "[ . 1 . 2 . ]" 1
9 2 10 ARG HG2 2 11 ALA H 0.000 . 5.000 4.674 4.619 4.717 . 0 0 "[ . 1 . 2 . ]" 1
10 2 11 ALA H 2 12 GLU H 0.000 . 3.000 2.660 2.636 2.686 . 0 0 "[ . 1 . 2 . ]" 1
11 2 12 GLU HA 2 13 LYS H 0.000 . 4.000 3.541 3.533 3.549 . 0 0 "[ . 1 . 2 . ]" 1
12 2 11 ALA HA 2 12 GLU H 0.000 . 4.000 3.501 3.490 3.507 . 0 0 "[ . 1 . 2 . ]" 1
13 2 11 ALA MB 2 12 GLU H 0.000 . 5.000 2.705 2.593 2.720 . 0 0 "[ . 1 . 2 . ]" 1
14 2 12 GLU H 2 13 LYS QB 0.000 . 5.000 4.346 4.252 4.415 . 0 0 "[ . 1 . 2 . ]" 1
15 2 12 GLU H 2 13 LYS HG3 0.000 . 5.000 5.286 5.088 5.440 0.440 21 0 "[ . 1 . 2 . ]" 1
16 2 12 GLU QB 2 13 LYS H 0.000 . 3.000 2.661 2.555 3.118 0.118 22 0 "[ . 1 . 2 . ]" 1
17 2 12 GLU H 2 13 LYS H 0.000 . 3.000 2.403 2.385 2.446 . 0 0 "[ . 1 . 2 . ]" 1
18 2 13 LYS H 2 14 GLN H 0.000 . 3.000 2.280 2.245 2.418 . 0 0 "[ . 1 . 2 . ]" 1
19 2 13 LYS HA 2 14 GLN H 0.000 . 4.000 3.491 3.484 3.505 . 0 0 "[ . 1 . 2 . ]" 1
20 2 13 LYS QB 2 14 GLN H 0.000 . 3.000 2.481 2.394 2.546 . 0 0 "[ . 1 . 2 . ]" 1
21 2 13 LYS HG3 2 14 GLN H 0.000 . 5.000 4.725 4.642 4.819 . 0 0 "[ . 1 . 2 . ]" 1
22 2 15 ALA HA 2 16 GLN H 0.000 . 4.000 3.523 3.511 3.541 . 0 0 "[ . 1 . 2 . ]" 1
23 2 14 GLN HA 2 15 ALA H 0.000 . 4.000 3.571 3.565 3.578 . 0 0 "[ . 1 . 2 . ]" 1
24 2 14 GLN QB 2 15 ALA H 0.000 . 4.000 2.437 2.397 2.454 . 0 0 "[ . 1 . 2 . ]" 1
25 2 14 GLN QG 2 15 ALA H 0.000 . 5.000 4.254 4.229 4.262 . 0 0 "[ . 1 . 2 . ]" 1
26 2 14 GLN H 2 15 ALA H 0.000 . 3.000 2.653 2.587 2.750 . 0 0 "[ . 1 . 2 . ]" 1
27 2 15 ALA MB 2 16 GLN HA 0.000 . 5.000 3.960 3.931 3.983 . 0 0 "[ . 1 . 2 . ]" 1
28 2 15 ALA MB 2 16 GLN H 0.000 . 3.000 2.753 2.684 2.866 . 0 0 "[ . 1 . 2 . ]" 1
29 2 15 ALA H 2 16 GLN H 0.000 . 3.000 2.611 2.581 2.654 . 0 0 "[ . 1 . 2 . ]" 1
30 2 16 GLN H 2 17 TRP QB 0.000 . 6.000 3.963 3.848 4.011 . 0 0 "[ . 1 . 2 . ]" 1
31 2 16 GLN H 2 17 TRP H 0.000 . 3.000 2.309 2.244 2.361 . 0 0 "[ . 1 . 2 . ]" 1
32 2 16 GLN QB 2 17 TRP HA 0.000 . 5.000 3.986 3.903 4.021 . 0 0 "[ . 1 . 2 . ]" 1
33 2 16 GLN HA 2 17 TRP H 0.000 . 4.000 3.504 3.481 3.513 . 0 0 "[ . 1 . 2 . ]" 1
34 2 16 GLN QB 2 17 TRP H 0.000 . 4.000 2.594 2.532 2.621 . 0 0 "[ . 1 . 2 . ]" 1
35 2 17 TRP H 2 18 LYS HB2 0.000 . 5.000 4.259 4.207 4.340 . 0 0 "[ . 1 . 2 . ]" 1
36 2 17 TRP H 2 18 LYS H 0.000 . 3.000 2.459 2.414 2.539 . 0 0 "[ . 1 . 2 . ]" 1
37 2 17 TRP QB 2 18 LYS HA 0.000 . 5.000 4.150 4.120 4.173 . 0 0 "[ . 1 . 2 . ]" 1
38 2 18 LYS QE 2 19 ALA HA 0.000 . 5.000 6.895 5.756 7.723 2.723 7 29 [******+**********-***********] 1
39 2 17 TRP HA 2 18 LYS H 0.000 . 4.000 3.531 3.526 3.539 . 0 0 "[ . 1 . 2 . ]" 1
40 2 17 TRP QB 2 18 LYS H 0.000 . 3.000 2.239 2.210 2.261 . 0 0 "[ . 1 . 2 . ]" 1
41 2 18 LYS H 2 19 ALA MB 0.000 . 5.000 4.122 4.086 4.169 . 0 0 "[ . 1 . 2 . ]" 1
42 2 18 LYS QZ 2 19 ALA HA 0.000 . 4.000 7.472 6.919 7.911 3.911 2 29 [*+**************************-] 1
43 2 18 LYS QZ 2 19 ALA MB 0.000 . 5.000 6.761 6.218 7.240 2.240 24 29 [****************-******+*****] 1
44 2 18 LYS H 2 19 ALA HA 0.000 . 6.000 5.255 5.243 5.275 . 0 0 "[ . 1 . 2 . ]" 1
45 2 19 ALA HA 2 20 ALA MB 0.000 . 6.000 4.750 4.679 4.786 . 0 0 "[ . 1 . 2 . ]" 1
46 2 18 LYS HA 2 19 ALA H 0.000 . 4.000 3.523 3.520 3.527 . 0 0 "[ . 1 . 2 . ]" 1
47 2 18 LYS HB3 2 19 ALA H 0.000 . 4.000 3.538 3.522 3.555 . 0 0 "[ . 1 . 2 . ]" 1
48 2 18 LYS HB2 2 19 ALA H 0.000 . 4.000 2.662 2.595 2.694 . 0 0 "[ . 1 . 2 . ]" 1
49 2 18 LYS H 2 19 ALA H 0.000 . 3.000 2.615 2.600 2.638 . 0 0 "[ . 1 . 2 . ]" 1
50 2 18 LYS QZ 2 19 ALA H 0.000 . 4.000 6.347 5.871 6.790 2.790 24 29 [****************-******+*****] 1
51 2 19 ALA H 2 20 ALA MB 0.000 . 5.000 4.381 4.312 4.433 . 0 0 "[ . 1 . 2 . ]" 1
52 2 19 ALA H 2 20 ALA H 0.000 . 3.000 2.641 2.615 2.663 . 0 0 "[ . 1 . 2 . ]" 1
53 2 2 ALA HA 2 3 GLN HA 0.000 . 5.000 4.781 4.764 4.806 . 0 0 "[ . 1 . 2 . ]" 1
54 2 2 ALA HA 2 3 GLN QB 0.000 . 5.000 5.136 5.099 5.159 0.159 23 0 "[ . 1 . 2 . ]" 1
55 2 19 ALA H 2 20 ALA HA 0.000 . 5.000 5.322 5.303 5.335 0.335 22 0 "[ . 1 . 2 . ]" 1
56 2 19 ALA HA 2 20 ALA H 0.000 . 4.000 3.509 3.494 3.514 . 0 0 "[ . 1 . 2 . ]" 1
57 2 19 ALA MB 2 20 ALA H 0.000 . 4.000 2.740 2.678 2.834 . 0 0 "[ . 1 . 2 . ]" 1
58 2 20 ALA H 2 21 ASN QB 0.000 . 5.000 3.808 3.765 3.850 . 0 0 "[ . 1 . 2 . ]" 1
59 2 20 ALA H 2 21 ASN H 0.000 . 3.000 2.475 2.369 2.568 . 0 0 "[ . 1 . 2 . ]" 1
60 2 20 ALA MB 2 21 ASN HA 0.000 . 5.000 4.369 4.331 4.413 . 0 0 "[ . 1 . 2 . ]" 1
61 2 20 ALA HA 2 21 ASN H 0.000 . 4.000 2.962 2.938 2.988 . 0 0 "[ . 1 . 2 . ]" 1
62 2 20 ALA MB 2 21 ASN H 0.000 . 4.000 3.535 3.524 3.560 . 0 0 "[ . 1 . 2 . ]" 1
63 2 23 LEU HB3 2 24 LEU H 0.000 . 4.000 3.583 3.530 4.285 0.285 27 0 "[ . 1 . 2 . ]" 1
64 2 24 LEU H 2 25 VAL H 0.000 . 3.000 2.692 2.347 2.775 . 0 0 "[ . 1 . 2 . ]" 1
65 2 24 LEU HA 2 25 VAL H 0.000 . 4.000 2.868 2.820 2.906 . 0 0 "[ . 1 . 2 . ]" 1
66 2 24 LEU QB 2 25 VAL H 0.000 . 4.000 3.692 3.628 3.723 . 0 0 "[ . 1 . 2 . ]" 1
67 2 25 VAL H 2 26 GLY H 0.000 . 3.000 4.147 3.919 4.465 1.465 22 29 [*-*******************+*******] 1
68 2 25 VAL HA 2 26 GLY H 0.000 . 3.000 2.300 2.177 2.726 . 0 0 "[ . 1 . 2 . ]" 1
69 2 26 GLY H 2 27 VAL H 0.000 . 5.000 3.760 2.655 4.729 . 0 0 "[ . 1 . 2 . ]" 1
70 2 27 VAL H 2 28 SER H 0.000 . 5.000 4.579 3.035 4.707 . 0 0 "[ . 1 . 2 . ]" 1
71 2 27 VAL HA 2 28 SER H 0.000 . 3.000 2.445 2.181 3.005 0.005 21 0 "[ . 1 . 2 . ]" 1
72 2 28 SER HG 2 29 ALA HA 0.000 . 4.000 6.102 4.912 7.326 3.326 7 29 [******+*****-****************] 1
73 2 28 SER HG 2 29 ALA MB 0.000 . 5.000 5.216 3.033 6.256 1.256 7 10 "[* - +*** * * 2 .** ]" 1
74 2 29 ALA MB 2 30 LYS QB 0.000 . 5.000 4.425 3.614 5.072 0.072 17 0 "[ . 1 . 2 . ]" 1
75 2 28 SER HA 2 29 ALA H 0.000 . 3.000 2.755 2.404 2.903 . 0 0 "[ . 1 . 2 . ]" 1
76 2 28 SER HG 2 29 ALA H 0.000 . 4.000 4.586 2.615 5.563 1.563 9 20 "[* *** **+* * **** -* * .****]" 1
77 2 28 SER H 2 29 ALA H 0.000 . 5.000 3.608 2.698 4.692 . 0 0 "[ . 1 . 2 . ]" 1
78 2 2 ALA MB 2 3 GLN HA 0.000 . 5.000 3.885 3.786 3.917 . 0 0 "[ . 1 . 2 . ]" 1
79 2 2 ALA HA 2 3 GLN H 0.000 . 3.000 3.540 3.499 3.567 0.567 22 28 "[*****************-***+****** ]" 1
80 2 2 ALA MB 2 3 GLN H 0.000 . 3.000 2.551 2.299 2.742 . 0 0 "[ . 1 . 2 . ]" 1
81 2 3 GLN H 2 4 THR H 0.000 . 3.000 2.718 2.639 2.749 . 0 0 "[ . 1 . 2 . ]" 1
82 2 29 ALA HA 2 30 LYS H 0.000 . 3.000 2.662 2.322 2.828 . 0 0 "[ . 1 . 2 . ]" 1
83 2 29 ALA MB 2 30 LYS H 0.000 . 5.000 3.703 3.635 3.739 . 0 0 "[ . 1 . 2 . ]" 1
84 2 32 VAL HA 2 33 ASN H 0.000 . 3.000 2.685 2.207 3.555 0.555 17 5 "[ . - * . +* 2 * . ]" 1
85 2 33 ASN HA 2 34 ARG H 0.000 . 4.000 2.543 2.212 2.802 . 0 0 "[ . 1 . 2 . ]" 1
86 2 4 THR HA 2 5 ARG H 0.000 . 4.000 3.507 3.488 3.517 . 0 0 "[ . 1 . 2 . ]" 1
87 2 3 GLN HA 2 4 THR H 0.000 . 4.000 3.569 3.557 3.579 . 0 0 "[ . 1 . 2 . ]" 1
88 2 3 GLN QB 2 4 THR H 0.000 . 3.000 2.133 2.073 2.262 . 0 0 "[ . 1 . 2 . ]" 1
89 2 4 THR H 2 5 ARG H 0.000 . 3.000 2.676 2.603 2.728 . 0 0 "[ . 1 . 2 . ]" 1
90 2 4 THR HG1 2 5 ARG H 0.000 . 5.000 4.480 4.019 4.843 . 0 0 "[ . 1 . 2 . ]" 1
91 2 5 ARG H 2 6 ARG QB 0.000 . 5.000 4.095 3.977 4.211 . 0 0 "[ . 1 . 2 . ]" 1
92 2 5 ARG H 2 6 ARG H 0.000 . 3.000 2.498 2.435 2.561 . 0 0 "[ . 1 . 2 . ]" 1
93 2 5 ARG HA 2 6 ARG H 0.000 . 4.000 3.560 3.547 3.581 . 0 0 "[ . 1 . 2 . ]" 1
94 2 5 ARG QG 2 6 ARG H 0.000 . 4.000 4.270 4.225 4.302 0.302 25 0 "[ . 1 . 2 . ]" 1
95 2 7 ARG HA 2 8 GLU HA 0.000 . 5.000 4.800 4.783 4.811 . 0 0 "[ . 1 . 2 . ]" 1
96 2 6 ARG HA 2 7 ARG H 0.000 . 4.000 3.520 3.501 3.529 . 0 0 "[ . 1 . 2 . ]" 1
97 2 6 ARG QB 2 7 ARG H 0.000 . 3.000 2.688 2.648 2.725 . 0 0 "[ . 1 . 2 . ]" 1
98 2 6 ARG QG 2 7 ARG H 0.000 . 5.000 3.490 3.295 3.623 . 0 0 "[ . 1 . 2 . ]" 1
99 2 6 ARG H 2 7 ARG H 0.000 . 3.000 2.674 2.589 2.715 . 0 0 "[ . 1 . 2 . ]" 1
100 2 8 GLU HA 2 9 ARG H 0.000 . 4.000 3.486 3.466 3.501 . 0 0 "[ . 1 . 2 . ]" 1
101 2 7 ARG HA 2 8 GLU H 0.000 . 4.000 3.544 3.537 3.552 . 0 0 "[ . 1 . 2 . ]" 1
102 2 7 ARG H 2 8 GLU H 0.000 . 3.000 2.742 2.723 2.766 . 0 0 "[ . 1 . 2 . ]" 1
103 2 8 GLU H 2 9 ARG QB 0.000 . 5.000 4.085 4.036 4.122 . 0 0 "[ . 1 . 2 . ]" 1
104 2 8 GLU H 2 9 ARG QG 0.000 . 5.000 5.597 5.376 5.820 0.820 5 23 "[* **+* * * *-***** ****** ***]" 1
105 2 8 GLU H 2 9 ARG H 0.000 . 3.000 2.500 2.463 2.527 . 0 0 "[ . 1 . 2 . ]" 1
106 2 8 GLU QB 2 9 ARG H 0.000 . 3.000 2.634 2.556 2.693 . 0 0 "[ . 1 . 2 . ]" 1
107 2 8 GLU QG 2 9 ARG H 0.000 . 5.000 3.922 3.799 4.015 . 0 0 "[ . 1 . 2 . ]" 1
108 2 9 ARG QB 2 10 ARG HG2 0.000 . 6.000 3.324 3.190 3.524 . 0 0 "[ . 1 . 2 . ]" 1
109 2 12 GLU QB 2 13 LYS HG3 0.000 . 5.000 4.526 4.313 5.417 0.417 22 0 "[ . 1 . 2 . ]" 1
110 2 12 GLU QB 2 13 LYS HG2 0.000 . 6.000 3.019 2.892 3.874 . 0 0 "[ . 1 . 2 . ]" 1
111 2 15 ALA MB 2 16 GLN QB 0.000 . 6.000 4.135 4.046 4.190 . 0 0 "[ . 1 . 2 . ]" 1
112 2 2 ALA MB 2 3 GLN QB 0.000 . 6.000 3.708 3.545 3.865 . 0 0 "[ . 1 . 2 . ]" 1
113 2 5 ARG QG 2 6 ARG QB 0.000 . 5.000 5.493 5.383 5.579 0.579 25 14 "[ - * ** * *** 2****+ *]" 1
114 2 7 ARG QB 2 8 GLU H 0.000 . 3.000 2.522 2.430 2.617 . 0 0 "[ . 1 . 2 . ]" 1
115 2 10 ARG HA 2 11 ALA HA 0.000 . 5.000 4.931 4.913 4.972 . 0 0 "[ . 1 . 2 . ]" 1
116 2 11 ALA HA 2 12 GLU HA 0.000 . 5.000 4.792 4.778 4.819 . 0 0 "[ . 1 . 2 . ]" 1
117 2 11 ALA MB 2 12 GLU HA 0.000 . 5.000 3.950 3.879 3.969 . 0 0 "[ . 1 . 2 . ]" 1
118 2 10 ARG HB3 2 11 ALA H 0.000 . 4.000 4.273 4.219 4.314 0.314 5 0 "[ . 1 . 2 . ]" 1
119 2 10 ARG HB2 2 11 ALA H 0.000 . 4.000 3.541 3.459 3.601 . 0 0 "[ . 1 . 2 . ]" 1
120 2 10 ARG HG3 2 11 ALA H 0.000 . 6.000 5.648 5.601 5.692 . 0 0 "[ . 1 . 2 . ]" 1
121 2 11 ALA H 2 12 GLU QB 0.000 . 5.000 4.562 4.245 4.663 . 0 0 "[ . 1 . 2 . ]" 1
122 2 5 ARG QG 2 6 ARG HA 0.000 . 5.000 5.325 5.119 5.602 0.602 25 3 "[ - 1 . 2 * + ]" 1
123 2 6 ARG QB 2 7 ARG HA 0.000 . 4.000 4.336 4.261 4.459 0.459 23 0 "[ . 1 . 2 . ]" 1
124 2 6 ARG QB 2 7 ARG QB 0.000 . 5.000 4.082 4.035 4.162 . 0 0 "[ . 1 . 2 . ]" 1
125 2 6 ARG H 2 7 ARG QB 0.000 . 6.000 4.231 4.109 4.313 . 0 0 "[ . 1 . 2 . ]" 1
126 2 7 ARG H 2 8 GLU QB 0.000 . 6.000 4.681 4.613 4.753 . 0 0 "[ . 1 . 2 . ]" 1
127 2 7 ARG QB 2 8 GLU HA 0.000 . 5.000 3.906 3.835 3.969 . 0 0 "[ . 1 . 2 . ]" 1
128 2 7 ARG QG 2 8 GLU HA 0.000 . 5.000 4.623 4.300 4.818 . 0 0 "[ . 1 . 2 . ]" 1
129 2 8 GLU QG 2 9 ARG HA 0.000 . 5.000 5.818 5.767 5.859 0.859 26 29 [**********-**************+***] 1
130 2 7 ARG QG 2 8 GLU H 0.000 . 5.000 4.151 3.944 4.256 . 0 0 "[ . 1 . 2 . ]" 1
131 2 9 ARG QB 2 10 ARG HA 0.000 . 5.000 4.028 3.993 4.061 . 0 0 "[ . 1 . 2 . ]" 1
132 2 10 ARG HA 2 12 GLU H 0.000 . 4.000 3.301 3.263 3.362 . 0 0 "[ . 1 . 2 . ]" 1
133 2 7 ARG HA 2 10 ARG HE 0.000 . 6.000 4.455 4.226 4.642 . 0 0 "[ . 1 . 2 . ]" 1
134 2 10 ARG H 2 12 GLU H 0.000 . 5.000 4.490 4.435 4.543 . 0 0 "[ . 1 . 2 . ]" 1
135 2 7 ARG HA 2 10 ARG H 0.000 . 4.000 2.908 2.865 2.944 . 0 0 "[ . 1 . 2 . ]" 1
136 2 7 ARG QG 2 10 ARG H 0.000 . 5.000 4.461 4.193 4.699 . 0 0 "[ . 1 . 2 . ]" 1
137 2 8 GLU H 2 10 ARG H 0.000 . 5.000 3.659 3.618 3.718 . 0 0 "[ . 1 . 2 . ]" 1
138 2 11 ALA HA 2 14 GLN QB 0.000 . 4.000 2.004 1.873 2.090 . 0 0 "[ . 1 . 2 . ]" 1
139 2 11 ALA HA 2 14 GLN QG 0.000 . 3.000 4.033 3.818 4.143 1.143 9 29 [********+***********-********] 1
140 2 7 ARG HA 2 11 ALA H 0.000 . 5.000 4.824 4.697 4.931 . 0 0 "[ . 1 . 2 . ]" 1
141 2 8 GLU HA 2 11 ALA H 0.000 . 3.000 3.528 3.484 3.571 0.571 21 26 "[** *.*********** ***+***-****]" 1
142 2 12 GLU HA 2 14 GLN H 0.000 . 5.000 4.385 4.338 4.450 . 0 0 "[ . 1 . 2 . ]" 1
143 2 12 GLU HA 2 15 ALA MB 0.000 . 3.000 2.656 2.564 2.780 . 0 0 "[ . 1 . 2 . ]" 1
144 2 12 GLU HA 2 15 ALA H 0.000 . 4.000 3.557 3.526 3.577 . 0 0 "[ . 1 . 2 . ]" 1
145 2 8 GLU HA 2 12 GLU H 0.000 . 5.000 6.097 6.016 6.192 1.192 21 29 [**-*****************+********] 1
146 2 13 LYS HA 2 16 GLN QB 0.000 . 4.000 2.467 2.372 2.578 . 0 0 "[ . 1 . 2 . ]" 1
147 2 11 ALA HA 2 13 LYS H 0.000 . 4.000 4.217 4.178 4.336 0.336 22 0 "[ . 1 . 2 . ]" 1
148 2 11 ALA H 2 13 LYS H 0.000 . 5.000 4.058 4.031 4.115 . 0 0 "[ . 1 . 2 . ]" 1
149 2 13 LYS H 2 15 ALA H 0.000 . 5.000 3.988 3.946 4.079 . 0 0 "[ . 1 . 2 . ]" 1
150 2 14 GLN HA 2 17 TRP QB 0.000 . 3.000 2.387 2.325 2.480 . 0 0 "[ . 1 . 2 . ]" 1
151 2 14 GLN HA 2 17 TRP H 0.000 . 4.000 3.396 3.336 3.442 . 0 0 "[ . 1 . 2 . ]" 1
152 2 11 ALA HA 2 14 GLN H 0.000 . 3.000 3.236 3.203 3.275 0.275 26 0 "[ . 1 . 2 . ]" 1
153 2 15 ALA HA 2 18 LYS HB3 0.000 . 4.000 3.614 3.594 3.632 . 0 0 "[ . 1 . 2 . ]" 1
154 2 15 ALA HA 2 18 LYS HB2 0.000 . 3.000 2.147 2.095 2.177 . 0 0 "[ . 1 . 2 . ]" 1
155 2 15 ALA HA 2 19 ALA H 0.000 . 4.000 3.565 3.534 3.586 . 0 0 "[ . 1 . 2 . ]" 1
156 2 11 ALA MB 2 15 ALA H 0.000 . 4.000 4.072 3.995 4.120 0.120 20 0 "[ . 1 . 2 . ]" 1
157 2 16 GLN HA 2 19 ALA MB 0.000 . 3.000 2.506 2.419 2.631 . 0 0 "[ . 1 . 2 . ]" 1
158 2 16 GLN HA 2 20 ALA MB 0.000 . 5.000 5.005 4.920 5.048 0.048 12 0 "[ . 1 . 2 . ]" 1
159 2 13 LYS HA 2 16 GLN H 0.000 . 4.000 3.562 3.518 3.601 . 0 0 "[ . 1 . 2 . ]" 1
160 2 14 GLN H 2 16 GLN H 0.000 . 5.000 3.752 3.693 3.832 . 0 0 "[ . 1 . 2 . ]" 1
161 2 16 GLN H 2 18 LYS HB2 0.000 . 5.000 4.580 4.539 4.623 . 0 0 "[ . 1 . 2 . ]" 1
162 2 16 GLN H 2 18 LYS H 0.000 . 5.000 3.827 3.775 3.888 . 0 0 "[ . 1 . 2 . ]" 1
163 2 17 TRP HA 2 20 ALA MB 0.000 . 4.000 3.366 3.123 3.520 . 0 0 "[ . 1 . 2 . ]" 1
164 2 17 TRP HA 2 20 ALA H 0.000 . 4.000 3.441 3.339 3.511 . 0 0 "[ . 1 . 2 . ]" 1
165 2 17 TRP HA 2 21 ASN QB 0.000 . 5.000 4.057 3.992 4.141 . 0 0 "[ . 1 . 2 . ]" 1
166 2 17 TRP HA 2 21 ASN H 0.000 . 5.000 5.019 4.999 5.038 0.038 13 0 "[ . 1 . 2 . ]" 1
167 2 13 LYS HA 2 17 TRP H 0.000 . 5.000 3.978 3.878 4.176 . 0 0 "[ . 1 . 2 . ]" 1
168 2 15 ALA HA 2 17 TRP H 0.000 . 5.000 4.346 4.289 4.417 . 0 0 "[ . 1 . 2 . ]" 1
169 2 15 ALA H 2 17 TRP H 0.000 . 5.000 4.042 3.983 4.112 . 0 0 "[ . 1 . 2 . ]" 1
170 2 17 TRP H 2 20 ALA MB 0.000 . 6.000 5.354 5.206 5.474 . 0 0 "[ . 1 . 2 . ]" 1
171 2 18 LYS HA 2 21 ASN QB 0.000 . 4.000 2.589 2.506 2.682 . 0 0 "[ . 1 . 2 . ]" 1
172 2 18 LYS QD 2 21 ASN QB 0.000 . 6.000 5.726 5.471 5.903 . 0 0 "[ . 1 . 2 . ]" 1
173 2 18 LYS QD 2 22 PRO QB 0.000 . 6.000 6.607 5.832 7.344 1.344 4 17 "[* *+.-* *1*** . * *****. **]" 1
174 2 18 LYS QE 2 22 PRO QB 0.000 . 4.000 7.234 5.231 8.652 4.652 21 29 [********************+*******-] 1
175 2 16 GLN HA 2 18 LYS QE 0.000 . 6.000 7.644 6.171 8.809 2.809 3 23 "[**+**** ******* * *****- **]" 1
176 2 18 LYS QE 2 21 ASN H 0.000 . 5.000 7.111 6.157 7.749 2.749 21 29 [********************+*******-] 1
177 2 14 GLN HA 2 18 LYS H 0.000 . 5.000 3.415 3.288 3.533 . 0 0 "[ . 1 . 2 . ]" 1
178 2 15 ALA HA 2 18 LYS H 0.000 . 4.000 3.466 3.409 3.502 . 0 0 "[ . 1 . 2 . ]" 1
179 2 16 GLN HA 2 18 LYS H 0.000 . 5.000 4.720 4.680 4.751 . 0 0 "[ . 1 . 2 . ]" 1
180 2 16 GLN QB 2 18 LYS H 0.000 . 6.000 4.668 4.623 4.699 . 0 0 "[ . 1 . 2 . ]" 1
181 2 18 LYS H 2 20 ALA MB 0.000 . 7.000 5.363 5.246 5.444 . 0 0 "[ . 1 . 2 . ]" 1
182 2 18 LYS H 2 20 ALA H 0.000 . 5.000 4.041 4.001 4.071 . 0 0 "[ . 1 . 2 . ]" 1
183 2 18 LYS H 2 21 ASN QB 0.000 . 7.000 4.146 4.068 4.219 . 0 0 "[ . 1 . 2 . ]" 1
184 2 18 LYS H 2 21 ASN H 0.000 . 6.000 4.985 4.912 5.050 . 0 0 "[ . 1 . 2 . ]" 1
185 2 18 LYS QZ 2 22 PRO QB 0.000 . 4.000 7.599 6.290 8.168 4.168 11 29 [**********+*****************-] 1
186 2 19 ALA HA 2 21 ASN QB 0.000 . 6.000 5.977 5.850 6.117 0.117 29 0 "[ . 1 . 2 . ]" 1
187 2 19 ALA HA 2 22 PRO QB 0.000 . 5.000 5.048 4.903 5.245 0.245 21 0 "[ . 1 . 2 . ]" 1
188 2 16 GLN HA 2 19 ALA H 0.000 . 5.000 3.618 3.576 3.676 . 0 0 "[ . 1 . 2 . ]" 1
189 2 19 ALA H 2 21 ASN H 0.000 . 5.000 4.110 4.061 4.157 . 0 0 "[ . 1 . 2 . ]" 1
190 2 16 GLN HA 2 20 ALA H 0.000 . 4.000 4.814 4.698 4.941 0.941 29 29 [**********-*****************+] 1
191 2 18 LYS HB2 2 20 ALA H 0.000 . 5.000 4.894 4.850 4.934 . 0 0 "[ . 1 . 2 . ]" 1
192 2 18 LYS HA 2 21 ASN H 0.000 . 4.000 3.264 3.165 3.343 . 0 0 "[ . 1 . 2 . ]" 1
193 2 18 LYS HB3 2 21 ASN H 0.000 . 6.000 4.963 4.873 5.031 . 0 0 "[ . 1 . 2 . ]" 1
194 2 18 LYS HB2 2 21 ASN H 0.000 . 6.000 5.417 5.337 5.483 . 0 0 "[ . 1 . 2 . ]" 1
195 2 19 ALA HA 2 21 ASN H 0.000 . 5.000 4.081 4.035 4.181 . 0 0 "[ . 1 . 2 . ]" 1
196 2 19 ALA MB 2 21 ASN H 0.000 . 6.000 4.404 4.378 4.472 . 0 0 "[ . 1 . 2 . ]" 1
197 2 24 LEU HA 2 28 SER HA 0.000 . 5.000 8.274 5.957 12.300 7.300 5 29 [****+*********************-**] 1
198 2 22 PRO QB 2 25 VAL H 0.000 . 5.000 4.616 4.474 4.772 . 0 0 "[ . 1 . 2 . ]" 1
199 2 23 LEU HA 2 26 GLY H 0.000 . 5.000 7.186 6.961 7.589 2.589 9 29 [*-******+********************] 1
200 2 28 SER HA 2 31 PRO QG 0.000 . 5.000 8.849 6.007 10.018 5.018 15 29 [**************+***********-**] 1
201 2 3 GLN HA 2 6 ARG QB 0.000 . 4.000 2.074 1.810 2.371 . 0 0 "[ . 1 . 2 . ]" 1
202 2 3 GLN HA 2 6 ARG HD3 0.000 . 6.000 2.876 2.286 3.334 . 0 0 "[ . 1 . 2 . ]" 1
203 2 3 GLN HA 2 6 ARG H 0.000 . 4.000 2.946 2.888 3.037 . 0 0 "[ . 1 . 2 . ]" 1
204 2 3 GLN H 2 5 ARG H 0.000 . 5.000 3.671 3.527 3.776 . 0 0 "[ . 1 . 2 . ]" 1
205 2 4 THR HA 2 6 ARG H 0.000 . 5.000 4.604 4.538 4.679 . 0 0 "[ . 1 . 2 . ]" 1
206 2 4 THR HA 2 7 ARG QB 0.000 . 3.000 2.520 2.358 2.625 . 0 0 "[ . 1 . 2 . ]" 1
207 2 4 THR HA 2 7 ARG H 0.000 . 3.000 3.507 3.463 3.546 0.546 17 20 "[ * *** *-* ***+**** **** *]" 1
208 2 2 ALA HA 2 4 THR H 0.000 . 5.000 4.962 4.857 5.032 0.032 23 0 "[ . 1 . 2 . ]" 1
209 2 2 ALA MB 2 4 THR H 0.000 . 4.000 4.772 4.556 4.955 0.955 25 29 [*********************-**+****] 1
210 2 5 ARG HA 2 8 GLU QB 0.000 . 3.000 3.505 3.370 3.621 0.621 11 17 "[* **** 1+* * *****- ***]" 1
211 2 5 ARG HA 2 8 GLU QG 0.000 . 5.000 2.598 2.409 2.759 . 0 0 "[ . 1 . 2 . ]" 1
212 2 2 ALA HA 2 5 ARG H 0.000 . 6.000 3.567 3.506 3.617 . 0 0 "[ . 1 . 2 . ]" 1
213 2 2 ALA MB 2 5 ARG H 0.000 . 6.000 4.536 4.467 4.624 . 0 0 "[ . 1 . 2 . ]" 1
214 2 3 GLN QB 2 5 ARG H 0.000 . 6.000 4.220 4.105 4.303 . 0 0 "[ . 1 . 2 . ]" 1
215 2 5 ARG H 2 7 ARG H 0.000 . 5.000 3.810 3.738 3.882 . 0 0 "[ . 1 . 2 . ]" 1
216 2 6 ARG HA 2 9 ARG QB 0.000 . 5.000 2.149 1.967 2.274 . 0 0 "[ . 1 . 2 . ]" 1
217 2 6 ARG HA 2 9 ARG QG 0.000 . 4.000 4.095 3.763 4.272 0.272 22 0 "[ . 1 . 2 . ]" 1
218 2 6 ARG HA 2 9 ARG H 0.000 . 4.000 3.084 3.002 3.196 . 0 0 "[ . 1 . 2 . ]" 1
219 2 3 GLN HA 2 6 ARG HE 0.000 . 3.000 5.200 4.914 5.396 2.396 16 29 [***********-***+*************] 1
220 2 7 ARG HA 2 10 ARG QD 0.000 . 4.000 4.378 4.271 4.443 0.443 17 0 "[ . 1 . 2 . ]" 1
221 2 7 ARG HA 2 9 ARG H 0.000 . 5.000 3.980 3.859 4.062 . 0 0 "[ . 1 . 2 . ]" 1
222 2 7 ARG HE 2 11 ALA MB 0.000 . 6.000 8.286 7.884 8.600 2.600 28 29 [***********************-***+*] 1
223 2 3 GLN QB 2 7 ARG H 0.000 . 5.000 5.081 4.945 5.208 0.208 20 0 "[ . 1 . 2 . ]" 1
224 2 7 ARG H 2 9 ARG H 0.000 . 5.000 3.887 3.859 3.931 . 0 0 "[ . 1 . 2 . ]" 1
225 2 4 THR HA 2 8 GLU H 0.000 . 3.000 4.899 4.711 5.006 2.006 21 29 [********************+**-*****] 1
226 2 5 ARG HA 2 8 GLU H 0.000 . 4.000 3.521 3.490 3.544 . 0 0 "[ . 1 . 2 . ]" 1
227 2 5 ARG QG 2 8 GLU H 0.000 . 6.000 5.093 5.003 5.251 . 0 0 "[ . 1 . 2 . ]" 1
228 2 6 ARG H 2 8 GLU H 0.000 . 5.000 4.312 4.270 4.335 . 0 0 "[ . 1 . 2 . ]" 1
229 2 9 ARG HA 2 12 GLU QB 0.000 . 4.000 5.356 4.887 5.545 1.545 5 29 [****+****************-*******] 1
230 2 9 ARG HA 2 12 GLU H 0.000 . 4.000 4.699 4.548 4.782 0.782 17 29 [****************+*****-******] 1
231 2 12 GLU QB 2 15 ALA MB 0.000 . 6.000 4.419 4.254 4.497 . 0 0 "[ . 1 . 2 . ]" 1
232 2 5 ARG QG 2 8 GLU QB 0.000 . 5.000 4.301 4.111 4.621 . 0 0 "[ . 1 . 2 . ]" 1
233 2 6 ARG QB 2 9 ARG QB 0.000 . 6.000 3.863 3.729 3.949 . 0 0 "[ . 1 . 2 . ]" 1
234 2 6 ARG QG 2 9 ARG QB 0.000 . 6.000 2.947 2.818 3.107 . 0 0 "[ . 1 . 2 . ]" 1
235 2 11 ALA MB 2 14 GLN QB 0.000 . 3.000 3.569 3.462 3.632 0.632 9 28 "[********+*********** ***-****]" 1
236 2 7 ARG QG 2 11 ALA H 0.000 . 5.000 5.335 5.001 5.607 0.607 19 10 "[ * - *.***+2* * * ]" 1
237 2 7 ARG QG 2 10 ARG HB2 0.000 . 5.000 3.198 2.899 3.572 . 0 0 "[ . 1 . 2 . ]" 1
238 2 7 ARG QB 2 10 ARG QD 0.000 . 5.000 6.041 5.915 6.129 1.129 17 29 [****************+*****-******] 1
239 2 8 GLU HA 2 10 ARG H 0.000 . 5.000 3.712 3.689 3.731 . 0 0 "[ . 1 . 2 . ]" 1
240 2 8 GLU QB 2 10 ARG H 0.000 . 5.000 4.347 4.310 4.391 . 0 0 "[ . 1 . 2 . ]" 1
241 2 11 ALA HA 2 13 LYS QB 0.000 . 5.000 5.011 4.909 5.074 0.074 9 0 "[ . 1 . 2 . ]" 1
242 2 11 ALA HA 2 14 GLN HA 0.000 . 5.000 4.905 4.827 4.959 . 0 0 "[ . 1 . 2 . ]" 1
243 2 11 ALA MB 2 14 GLN QG 0.000 . 5.000 5.167 4.977 5.264 0.264 9 0 "[ . 1 . 2 . ]" 1
244 2 11 ALA MB 2 14 GLN H 0.000 . 4.000 4.474 4.440 4.497 0.497 24 0 "[ . 1 . 2 . ]" 1
245 2 8 GLU QB 2 11 ALA MB 0.000 . 5.000 4.193 4.089 4.264 . 0 0 "[ . 1 . 2 . ]" 1
246 2 8 GLU QG 2 11 ALA MB 0.000 . 5.000 4.877 4.710 5.112 0.112 1 0 "[ . 1 . 2 . ]" 1
247 2 9 ARG H 2 11 ALA MB 0.000 . 5.000 4.872 4.825 4.924 . 0 0 "[ . 1 . 2 . ]" 1
248 2 11 ALA H 2 14 GLN QB 0.000 . 5.000 4.027 3.991 4.094 . 0 0 "[ . 1 . 2 . ]" 1
249 2 8 GLU QB 2 11 ALA H 0.000 . 5.000 4.745 4.690 4.791 . 0 0 "[ . 1 . 2 . ]" 1
250 2 9 ARG HA 2 11 ALA H 0.000 . 4.000 3.627 3.595 3.697 . 0 0 "[ . 1 . 2 . ]" 1
251 2 9 ARG QB 2 11 ALA H 0.000 . 5.000 4.560 4.518 4.603 . 0 0 "[ . 1 . 2 . ]" 1
252 2 5 ARG H 2 8 GLU H 0.000 . 5.000 5.022 4.950 5.081 0.081 21 0 "[ . 1 . 2 . ]" 1
253 2 6 ARG HA 2 8 GLU QB 0.000 . 5.000 4.499 4.398 4.570 . 0 0 "[ . 1 . 2 . ]" 1
254 2 6 ARG QB 2 10 ARG QD 0.000 . 6.000 5.410 5.280 5.596 . 0 0 "[ . 1 . 2 . ]" 1
255 2 3 GLN QB 2 6 ARG QB 0.000 . 5.000 4.025 3.811 4.313 . 0 0 "[ . 1 . 2 . ]" 1
256 2 6 ARG QB 2 8 GLU H 0.000 . 5.000 4.796 4.733 4.841 . 0 0 "[ . 1 . 2 . ]" 1
257 2 3 GLN HA 2 6 ARG HD2 0.000 . 5.000 4.246 3.802 4.660 . 0 0 "[ . 1 . 2 . ]" 1
258 2 3 GLN QB 2 6 ARG HE 0.000 . 6.000 6.207 5.834 6.606 0.606 16 7 "[ ** * .+ - 2 ** ]" 1
259 2 6 ARG H 2 8 GLU QB 0.000 . 6.000 5.234 5.151 5.309 . 0 0 "[ . 1 . 2 . ]" 1
260 2 6 ARG H 2 9 ARG H 0.000 . 6.000 4.867 4.766 4.958 . 0 0 "[ . 1 . 2 . ]" 1
261 2 7 ARG HA 2 10 ARG HB3 0.000 . 4.000 3.583 3.530 3.644 . 0 0 "[ . 1 . 2 . ]" 1
262 2 7 ARG HA 2 10 ARG HB2 0.000 . 3.000 2.063 1.983 2.152 . 0 0 "[ . 1 . 2 . ]" 1
263 2 7 ARG HA 2 10 ARG HG2 0.000 . 5.000 2.575 2.380 2.728 . 0 0 "[ . 1 . 2 . ]" 1
264 2 7 ARG HA 2 10 ARG HG3 0.000 . 5.000 2.778 2.630 2.862 . 0 0 "[ . 1 . 2 . ]" 1
265 2 4 THR HA 2 7 ARG HA 0.000 . 6.000 5.277 5.170 5.357 . 0 0 "[ . 1 . 2 . ]" 1
266 2 3 GLN QB 2 7 ARG QB 0.000 . 5.000 5.054 4.663 5.183 0.183 10 0 "[ . 1 . 2 . ]" 1
267 2 4 THR HG1 2 7 ARG QB 0.000 . 5.000 5.205 4.515 5.825 0.825 2 12 "[*+ . * *1*** . ** 2 * *. -]" 1
268 2 7 ARG QB 2 10 ARG HB2 0.000 . 5.000 4.087 4.027 4.153 . 0 0 "[ . 1 . 2 . ]" 1
269 2 3 GLN HA 2 7 ARG QB 0.000 . 5.000 4.850 4.618 4.966 . 0 0 "[ . 1 . 2 . ]" 1
270 2 7 ARG QG 2 10 ARG HB3 0.000 . 4.000 4.429 4.129 4.808 0.808 21 13 "[ *- * *.*****+ ** * ]" 1
271 2 7 ARG QG 2 10 ARG QD 0.000 . 5.000 5.737 5.523 5.994 0.994 21 29 [********************+******-*] 1
272 2 7 ARG QG 2 11 ALA MB 0.000 . 5.000 5.420 5.194 5.653 0.653 14 11 "[ * * +.****-* * * ]" 1
273 2 4 THR HA 2 7 ARG QG 0.000 . 6.000 3.870 3.451 4.157 . 0 0 "[ . 1 . 2 . ]" 1
274 2 7 ARG H 2 10 ARG HB2 0.000 . 6.000 4.792 4.717 4.908 . 0 0 "[ . 1 . 2 . ]" 1
275 2 8 GLU HA 2 11 ALA HA 0.000 . 5.000 4.801 4.610 4.911 . 0 0 "[ . 1 . 2 . ]" 1
276 2 8 GLU HA 2 11 ALA MB 0.000 . 3.000 3.037 2.917 3.170 0.170 21 0 "[ . 1 . 2 . ]" 1
277 2 8 GLU QG 2 11 ALA H 0.000 . 5.000 5.537 5.461 5.619 0.619 1 24 "[+* ************** *-*** .* **]" 1
278 2 8 GLU H 2 10 ARG HB2 0.000 . 5.000 4.782 4.739 4.883 . 0 0 "[ . 1 . 2 . ]" 1
279 2 8 GLU H 2 11 ALA H 0.000 . 5.000 5.106 5.035 5.163 0.163 21 0 "[ . 1 . 2 . ]" 1
280 2 18 LYS QD 2 24 LEU QD 0.000 . 7.000 7.210 6.113 7.736 0.736 22 6 "[* * . 1 * . 2 +- . * ]" 1
281 2 18 LYS QE 2 24 LEU QD 0.000 . 5.000 7.075 5.270 8.052 3.052 19 28 "[******************+****-**** ]" 1
282 2 18 LYS QZ 2 24 LEU QD 0.000 . 4.000 7.305 6.080 8.111 4.111 25 29 [********************-***+****] 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 1
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_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
2 15 ALA 0.000 0.000 . 0 "[ . 1 . 2 . ]"
2 18 LYS 0.000 0.000 . 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 2 15 ALA HA 2 18 LYS QD 0.000 . 6.000 3.255 2.593 4.082 . 0 0 "[ . 1 . 2 . ]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 32
_Distance_constraint_stats_list.Viol_count 447
_Distance_constraint_stats_list.Viol_total 3406.759
_Distance_constraint_stats_list.Viol_max 2.352
_Distance_constraint_stats_list.Viol_rms 0.4601
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1266
_Distance_constraint_stats_list.Viol_average_violations_only 0.2628
_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 1 G 3.013 0.116 19 0 "[ . 1 . 2 . ]"
1 2 C 2.050 0.069 17 0 "[ . 1 . 2 . ]"
1 3 C 1.010 0.047 5 0 "[ . 1 . 2 . ]"
1 4 C 2.324 0.086 13 0 "[ . 1 . 2 . ]"
1 5 U 9.128 0.170 24 0 "[ . 1 . 2 . ]"
1 6 G 99.949 2.352 13 22 "[********** +-* ***** * ***]"
1 10 A 99.949 2.352 13 22 "[********** +-* ***** * ***]"
1 11 A 9.128 0.170 24 0 "[ . 1 . 2 . ]"
1 12 G 2.324 0.086 13 0 "[ . 1 . 2 . ]"
1 13 G 1.010 0.047 5 0 "[ . 1 . 2 . ]"
1 14 G 2.050 0.069 17 0 "[ . 1 . 2 . ]"
1 15 C 3.013 0.116 19 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 G H1 1 15 C N3 2.000 . 2.100 1.916 1.908 1.927 . 0 0 "[ . 1 . 2 . ]" 3
2 1 1 G N1 1 15 C N3 3.000 2.900 3.100 2.925 2.916 2.935 . 0 0 "[ . 1 . 2 . ]" 3
3 1 1 G H21 1 15 C O2 2.000 . 2.100 1.983 1.907 2.095 . 0 0 "[ . 1 . 2 . ]" 3
4 1 1 G N2 1 15 C O2 3.000 2.900 3.100 2.908 2.885 2.940 0.015 12 0 "[ . 1 . 2 . ]" 3
5 1 5 U O4 1 11 A H61 2.000 . 2.100 2.206 2.164 2.270 0.170 24 0 "[ . 1 . 2 . ]" 3
6 1 5 U O4 1 11 A N6 3.000 2.900 3.100 2.932 2.862 2.971 0.038 5 0 "[ . 1 . 2 . ]" 3
7 1 4 C N3 1 12 G H1 2.000 . 2.100 1.938 1.914 1.968 . 0 0 "[ . 1 . 2 . ]" 3
8 1 4 C N3 1 12 G N1 3.000 2.900 3.100 2.944 2.921 2.974 . 0 0 "[ . 1 . 2 . ]" 3
9 1 4 C O2 1 12 G H21 2.000 . 2.100 1.963 1.889 2.085 0.011 29 0 "[ . 1 . 2 . ]" 3
10 1 4 C O2 1 12 G N2 3.000 2.900 3.100 2.912 2.853 2.949 0.047 1 0 "[ . 1 . 2 . ]" 3
11 1 3 C N3 1 13 G H1 2.000 . 2.100 1.940 1.918 1.952 . 0 0 "[ . 1 . 2 . ]" 3
12 1 3 C N3 1 13 G N1 3.000 2.900 3.100 2.948 2.926 2.959 . 0 0 "[ . 1 . 2 . ]" 3
13 1 3 C O2 1 13 G H21 2.000 . 2.100 1.987 1.906 2.108 0.008 24 0 "[ . 1 . 2 . ]" 3
14 1 3 C O2 1 13 G N2 3.000 2.900 3.100 2.879 2.853 2.915 0.047 5 0 "[ . 1 . 2 . ]" 3
15 1 2 C N3 1 14 G H1 2.000 . 2.100 1.918 1.907 1.931 . 0 0 "[ . 1 . 2 . ]" 3
16 1 2 C N3 1 14 G N1 3.000 2.900 3.100 2.931 2.921 2.945 . 0 0 "[ . 1 . 2 . ]" 3
17 1 2 C O2 1 14 G H21 2.000 . 2.100 1.983 1.893 2.101 0.007 12 0 "[ . 1 . 2 . ]" 3
18 1 2 C O2 1 14 G N2 3.000 2.900 3.100 2.859 2.831 2.874 0.069 17 0 "[ . 1 . 2 . ]" 3
19 1 1 G O6 1 15 C H41 2.000 . 2.100 1.892 1.879 1.906 0.021 16 0 "[ . 1 . 2 . ]" 3
20 1 1 G O6 1 15 C N4 3.000 2.900 3.100 2.808 2.784 2.828 0.116 19 0 "[ . 1 . 2 . ]" 3
21 1 2 C H41 1 14 G O6 2.000 . 2.100 1.901 1.868 2.101 0.032 16 0 "[ . 1 . 2 . ]" 3
22 1 2 C N4 1 14 G O6 3.000 2.900 3.100 2.892 2.878 2.932 0.022 16 0 "[ . 1 . 2 . ]" 3
23 1 3 C H41 1 13 G O6 2.000 . 2.100 1.947 1.875 2.088 0.025 14 0 "[ . 1 . 2 . ]" 3
24 1 3 C N4 1 13 G O6 3.000 2.900 3.100 2.897 2.862 2.939 0.038 7 0 "[ . 1 . 2 . ]" 3
25 1 4 C H41 1 12 G O6 2.000 . 2.100 2.130 1.925 2.186 0.086 13 0 "[ . 1 . 2 . ]" 3
26 1 4 C N4 1 12 G O6 3.000 2.900 3.100 2.861 2.822 2.902 0.078 6 0 "[ . 1 . 2 . ]" 3
27 1 5 U H3 1 11 A N1 2.000 . 2.100 1.799 1.777 1.828 0.123 5 0 "[ . 1 . 2 . ]" 3
28 1 5 U N3 1 11 A N1 3.000 2.900 3.100 2.796 2.776 2.826 0.124 5 0 "[ . 1 . 2 . ]" 3
29 1 6 G Q2 1 10 A N7 2.000 . 2.100 2.198 2.138 2.255 0.155 15 0 "[ . 1 . 2 . ]" 3
30 1 6 G N2 1 10 A N7 3.000 2.900 3.100 2.977 2.883 3.100 0.017 22 0 "[ . 1 . 2 . ]" 3
31 1 6 G Q2 1 10 A OP1 2.000 . 2.100 3.750 2.210 4.334 2.234 13 22 "[********** +-* ***** * ***]" 3
32 1 6 G N2 1 10 A OP1 3.000 2.900 3.100 4.796 3.050 5.452 2.352 13 22 "[********** +-* ***** * ***]" 3
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