NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
630553 |
6cop   |
30428 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6cop
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 339
_Distance_constraint_stats_list.Viol_count 3618
_Distance_constraint_stats_list.Viol_total 28413.551
_Distance_constraint_stats_list.Viol_max 0.952
_Distance_constraint_stats_list.Viol_rms 0.2485
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2095
_Distance_constraint_stats_list.Viol_average_violations_only 0.3927
_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 MET 50.599 0.730 8 20 [-******+************]
1 3 ALA 135.643 0.586 8 20 [-******+************]
1 4 LEU 220.275 0.730 8 20 [*******+-***********]
1 5 SER 175.471 0.584 14 20 [-************+******]
1 6 LYS 152.375 0.619 14 20 [********-****+******]
1 7 PHE 251.028 0.747 14 20 [******-******+******]
1 8 PHE 343.483 0.779 16 20 [***********-***+****]
1 9 ARG 163.171 0.805 13 20 [***********-+*******]
1 10 ASP 129.519 0.723 15 20 [*-************+*****]
1 11 PHE 199.099 0.878 14 20 [*************+******]
1 12 ILE 275.800 0.878 14 20 [*************+******]
1 13 LEU 242.438 0.843 14 20 [*-***********+******]
1 14 GLN 53.674 0.801 19 20 [***************-**+*]
1 15 ARG 145.453 0.952 11 20 [**********+*-*******]
1 16 LYS 104.364 0.952 11 20 [**********+**-******]
1 17 LYS 100.536 0.881 3 20 [**+*****************]
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 MET HA 1 2 MET QB 2.400 . 3.200 2.572 2.562 2.585 . 0 0 "[ . 1 . 2]" 1
2 1 2 MET HA 1 2 MET QG 2.500 . 3.400 2.417 2.308 2.952 . 0 0 "[ . 1 . 2]" 1
3 1 2 MET QB 1 2 MET QG 2.300 . 3.100 2.062 1.964 2.117 . 0 0 "[ . 1 . 2]" 1
4 1 2 MET HA 1 3 ALA MB 2.500 . 3.500 3.983 3.969 4.002 0.502 1 1 "[+ . 1 . 2]" 1
5 1 2 MET HA 1 3 ALA H 2.400 . 3.200 2.151 2.114 2.239 . 0 0 "[ . 1 . 2]" 1
6 1 2 MET QB 1 3 ALA HA 2.500 . 3.500 3.834 3.790 3.849 0.349 14 0 "[ . 1 . 2]" 1
7 1 2 MET QB 1 3 ALA MB 2.600 . 3.900 4.425 4.250 4.481 0.581 1 18 "[+ *-*** ************]" 1
8 1 2 MET QB 1 3 ALA H 2.500 . 3.400 3.054 2.726 3.166 . 0 0 "[ . 1 . 2]" 1
9 1 2 MET QG 1 3 ALA H 2.600 . 3.500 3.297 3.095 3.799 0.299 2 0 "[ . 1 . 2]" 1
10 1 2 MET QB 1 4 LEU QB 2.700 . 3.600 3.680 3.563 3.714 0.114 3 0 "[ . 1 . 2]" 1
11 1 2 MET QB 1 4 LEU QD 2.800 . 3.500 3.291 3.146 3.359 . 0 0 "[ . 1 . 2]" 1
12 1 2 MET QB 1 4 LEU HG 2.700 . 3.600 2.587 2.356 2.697 . 0 0 "[ . 1 . 2]" 1
13 1 2 MET QG 1 4 LEU HA 2.600 . 4.800 5.330 5.239 5.530 0.730 8 11 "[*** * +-1** *.* * 2]" 1
14 1 2 MET QB 1 5 SER QB 2.500 . 3.400 2.185 2.120 2.255 . 0 0 "[ . 1 . 2]" 1
15 1 2 MET QB 1 5 SER H 2.600 . 3.500 2.277 2.245 2.313 . 0 0 "[ . 1 . 2]" 1
16 1 2 MET QG 1 5 SER QB 2.600 . 3.500 3.839 3.675 3.998 0.498 11 0 "[ . 1 . 2]" 1
17 1 2 MET QB 1 6 LYS QD 2.700 . 4.500 4.706 4.659 4.757 0.257 6 0 "[ . 1 . 2]" 1
18 1 3 ALA HA 1 3 ALA MB 2.300 . 3.100 2.100 2.096 2.105 . 0 0 "[ . 1 . 2]" 1
19 1 3 ALA H 1 3 ALA MB 2.400 . 3.200 2.411 2.405 2.431 . 0 0 "[ . 1 . 2]" 1
20 1 3 ALA HA 1 4 LEU HA 2.800 . 3.900 4.344 4.332 4.352 0.452 14 0 "[ . 1 . 2]" 1
21 1 3 ALA HA 1 4 LEU QB 2.500 . 4.800 5.263 5.255 5.288 0.488 2 0 "[ . 1 . 2]" 1
22 1 3 ALA HA 1 4 LEU QD 2.800 . 3.900 4.429 4.425 4.439 0.539 8 20 [*******+*******-****] 1
23 1 3 ALA HA 1 4 LEU HG 2.900 . 4.400 4.888 4.858 4.932 0.532 8 4 "[ * * + 1 . - 2]" 1
24 1 3 ALA HA 1 4 LEU H 2.400 . 3.200 3.093 3.078 3.123 . 0 0 "[ . 1 . 2]" 1
25 1 3 ALA MB 1 4 LEU HA 2.600 . 3.500 3.843 3.832 3.851 0.351 7 0 "[ . 1 . 2]" 1
26 1 3 ALA MB 1 4 LEU QD 2.800 . 3.600 3.208 3.136 3.250 . 0 0 "[ . 1 . 2]" 1
27 1 3 ALA HA 1 5 SER H 2.700 . 3.600 3.016 2.993 3.055 . 0 0 "[ . 1 . 2]" 1
28 1 3 ALA MB 1 5 SER HA 2.700 . 5.800 6.269 6.257 6.280 0.480 4 0 "[ . 1 . 2]" 1
29 1 3 ALA MB 1 5 SER QB 2.800 . 4.400 4.789 4.768 4.808 0.408 2 0 "[ . 1 . 2]" 1
30 1 3 ALA MB 1 5 SER H 2.600 . 3.700 4.133 4.124 4.147 0.447 4 0 "[ . 1 . 2]" 1
31 1 3 ALA HA 1 6 LYS QB 2.600 . 3.500 3.597 3.564 3.634 0.134 6 0 "[ . 1 . 2]" 1
32 1 3 ALA HA 1 6 LYS H 2.700 . 3.600 3.442 3.432 3.456 . 0 0 "[ . 1 . 2]" 1
33 1 3 ALA MB 1 6 LYS QB 2.500 . 3.400 3.640 3.609 3.685 0.285 8 0 "[ . 1 . 2]" 1
34 1 3 ALA MB 1 6 LYS H 2.600 . 3.700 4.257 4.238 4.286 0.586 8 20 [******-+************] 1
35 1 3 ALA HA 1 7 PHE H 2.800 . 4.300 4.767 4.741 4.793 0.493 14 0 "[ . 1 . 2]" 1
36 1 3 ALA MB 1 7 PHE H 2.700 . 4.300 4.790 4.776 4.815 0.515 8 2 "[ - . + 1 . 2]" 1
37 1 4 LEU HA 1 4 LEU QB 2.400 . 3.200 2.167 2.159 2.170 . 0 0 "[ . 1 . 2]" 1
38 1 4 LEU HA 1 4 LEU QD 2.400 . 3.200 2.760 2.742 2.769 . 0 0 "[ . 1 . 2]" 1
39 1 4 LEU HA 1 4 LEU HG 2.500 . 3.400 3.491 3.474 3.499 0.099 7 0 "[ . 1 . 2]" 1
40 1 4 LEU H 1 4 LEU HA 2.500 . 3.400 2.862 2.856 2.865 . 0 0 "[ . 1 . 2]" 1
41 1 4 LEU QB 1 4 LEU QD 2.400 . 3.200 1.894 1.892 1.895 . 0 0 "[ . 1 . 2]" 1
42 1 4 LEU H 1 4 LEU QB 2.500 . 3.400 2.907 2.894 2.919 . 0 0 "[ . 1 . 2]" 1
43 1 4 LEU H 1 4 LEU QD 2.600 . 3.500 2.462 2.448 2.480 . 0 0 "[ . 1 . 2]" 1
44 1 4 LEU H 1 4 LEU HG 2.500 . 3.400 1.813 1.790 1.826 . 0 0 "[ . 1 . 2]" 1
45 1 4 LEU HA 1 5 SER QB 2.300 . 4.400 4.853 4.842 4.860 0.460 7 0 "[ . 1 . 2]" 1
46 1 4 LEU HA 1 5 SER H 2.500 . 3.400 3.280 3.267 3.286 . 0 0 "[ . 1 . 2]" 1
47 1 4 LEU QB 1 5 SER H 2.400 . 3.200 3.108 3.092 3.123 . 0 0 "[ . 1 . 2]" 1
48 1 4 LEU QB 1 5 SER HA 2.200 . 3.200 3.203 3.189 3.213 0.013 8 0 "[ . 1 . 2]" 1
49 1 4 LEU QB 1 5 SER QB 2.600 . 4.000 3.971 3.949 3.990 . 0 0 "[ . 1 . 2]" 1
50 1 4 LEU QD 1 5 SER HA 2.800 . 3.800 4.242 4.224 4.262 0.462 14 0 "[ . 1 . 2]" 1
51 1 4 LEU QD 1 5 SER QB 2.300 . 3.700 4.196 4.179 4.208 0.508 2 5 "[-+ .* * 1 *. 2]" 1
52 1 4 LEU QD 1 5 SER H 2.700 . 3.600 3.696 3.686 3.702 0.102 16 0 "[ . 1 . 2]" 1
53 1 4 LEU HG 1 5 SER HA 2.400 . 4.100 4.653 4.644 4.684 0.584 14 20 [***-*********+******] 1
54 1 4 LEU HG 1 5 SER H 2.700 . 3.600 3.187 3.170 3.199 . 0 0 "[ . 1 . 2]" 1
55 1 4 LEU H 1 5 SER HA 2.700 . 4.000 4.245 4.227 4.257 0.257 7 0 "[ . 1 . 2]" 1
56 1 4 LEU H 1 5 SER QB 2.700 . 3.600 3.445 3.418 3.463 . 0 0 "[ . 1 . 2]" 1
57 1 4 LEU H 1 5 SER H 2.500 . 3.400 1.908 1.888 1.922 . 0 0 "[ . 1 . 2]" 1
58 1 4 LEU HA 1 6 LYS H 2.700 . 3.600 3.256 3.233 3.276 . 0 0 "[ . 1 . 2]" 1
59 1 4 LEU QB 1 6 LYS HA 2.300 . 5.900 6.308 6.305 6.316 0.416 14 0 "[ . 1 . 2]" 1
60 1 4 LEU QB 1 6 LYS QB 2.400 . 4.700 5.132 5.105 5.154 0.454 4 0 "[ . 1 . 2]" 1
61 1 4 LEU QB 1 6 LYS H 2.600 . 3.800 4.115 4.107 4.122 0.322 16 0 "[ . 1 . 2]" 1
62 1 4 LEU QD 1 6 LYS QD 2.700 . 4.800 5.295 5.284 5.305 0.505 14 5 "[ . * -1* +. * 2]" 1
63 1 4 LEU H 1 6 LYS H 2.700 . 3.600 3.819 3.804 3.828 0.228 10 0 "[ . 1 . 2]" 1
64 1 4 LEU HA 1 7 PHE HA 2.600 . 4.100 4.606 4.599 4.614 0.514 14 19 "[******-***** +******]" 1
65 1 4 LEU HA 1 7 PHE QB 2.400 . 3.200 2.230 2.213 2.240 . 0 0 "[ . 1 . 2]" 1
66 1 4 LEU HA 1 7 PHE QE 2.600 . 3.500 3.763 3.758 3.772 0.272 4 0 "[ . 1 . 2]" 1
67 1 4 LEU HA 1 7 PHE H 2.400 . 3.200 2.631 2.614 2.647 . 0 0 "[ . 1 . 2]" 1
68 1 4 LEU QB 1 7 PHE HA 2.700 . 4.700 5.234 5.221 5.248 0.548 4 20 [***+***-************] 1
69 1 4 LEU QB 1 7 PHE QB 2.600 . 3.500 2.566 2.550 2.582 . 0 0 "[ . 1 . 2]" 1
70 1 4 LEU QD 1 7 PHE QB 2.700 . 3.500 3.698 3.682 3.707 0.207 4 0 "[ . 1 . 2]" 1
71 1 4 LEU QD 1 7 PHE QE 2.700 . 3.600 3.457 3.420 3.490 . 0 0 "[ . 1 . 2]" 1
72 1 4 LEU QD 1 7 PHE H 2.800 . 4.200 4.695 4.678 4.704 0.504 4 3 "[ +. 1 *- 2]" 1
73 1 4 LEU QB 1 8 PHE QE 2.600 . 3.400 2.307 2.302 2.324 . 0 0 "[ . 1 . 2]" 1
74 1 4 LEU QB 1 8 PHE HZ 2.800 . 4.000 4.194 4.170 4.201 0.201 20 0 "[ . 1 . 2]" 1
75 1 4 LEU QD 1 8 PHE QB 2.800 . 4.300 4.805 4.799 4.810 0.510 2 19 "[*+*******-** *******]" 1
76 1 4 LEU QD 1 8 PHE QE 2.700 . 3.500 2.119 2.113 2.128 . 0 0 "[ . 1 . 2]" 1
77 1 4 LEU QD 1 8 PHE H 2.800 . 4.400 4.846 4.829 4.852 0.452 4 0 "[ . 1 . 2]" 1
78 1 4 LEU QD 1 8 PHE HZ 2.700 . 3.500 3.749 3.725 3.762 0.262 4 0 "[ . 1 . 2]" 1
79 1 4 LEU HG 1 8 PHE QE 2.700 . 3.600 4.093 4.088 4.105 0.505 4 1 "[ +. 1 . 2]" 1
80 1 5 SER HA 1 5 SER QB 2.300 . 3.100 2.314 2.302 2.324 . 0 0 "[ . 1 . 2]" 1
81 1 5 SER H 1 5 SER HA 2.400 . 3.200 2.702 2.697 2.705 . 0 0 "[ . 1 . 2]" 1
82 1 5 SER H 1 5 SER QB 2.400 . 3.200 2.088 2.081 2.092 . 0 0 "[ . 1 . 2]" 1
83 1 5 SER HA 1 6 LYS QB 2.700 . 4.600 5.105 5.092 5.112 0.512 15 19 "[-************ +*****]" 1
84 1 5 SER HA 1 6 LYS H 2.500 . 3.400 3.356 3.354 3.359 . 0 0 "[ . 1 . 2]" 1
85 1 5 SER QB 1 6 LYS H 2.500 . 3.400 3.109 3.098 3.118 . 0 0 "[ . 1 . 2]" 1
86 1 5 SER H 1 6 LYS QB 2.600 . 3.800 4.083 4.060 4.097 0.297 10 0 "[ . 1 . 2]" 1
87 1 5 SER H 1 6 LYS QD 2.500 . 3.400 3.475 3.420 3.506 0.106 8 0 "[ . 1 . 2]" 1
88 1 5 SER H 1 6 LYS H 2.500 . 3.400 2.489 2.485 2.498 . 0 0 "[ . 1 . 2]" 1
89 1 5 SER HA 1 7 PHE QB 2.700 . 4.300 4.807 4.799 4.824 0.524 14 19 "[*************+*-* **]" 1
90 1 5 SER QB 1 7 PHE H 2.800 . 4.100 4.617 4.605 4.634 0.534 14 20 [***-*********+******] 1
91 1 5 SER HA 1 8 PHE QB 2.400 . 3.200 2.028 2.018 2.043 . 0 0 "[ . 1 . 2]" 1
92 1 5 SER HA 1 8 PHE QE 2.500 . 3.600 4.133 4.127 4.140 0.540 3 20 [**+**********-******] 1
93 1 5 SER HA 1 8 PHE H 2.500 . 3.400 3.006 2.999 3.025 . 0 0 "[ . 1 . 2]" 1
94 1 5 SER HA 1 8 PHE HZ 2.700 . 5.500 6.075 6.061 6.080 0.580 3 20 [**+**********-******] 1
95 1 5 SER QB 1 8 PHE QB 2.600 . 3.500 3.933 3.922 3.949 0.449 4 0 "[ . 1 . 2]" 1
96 1 5 SER QB 1 8 PHE QE 2.800 . 4.800 5.140 5.098 5.151 0.351 20 0 "[ . 1 . 2]" 1
97 1 5 SER QB 1 8 PHE H 2.700 . 4.100 4.634 4.628 4.651 0.551 14 20 [*********-***+******] 1
98 1 5 SER H 1 8 PHE QE 2.800 . 4.600 5.152 5.130 5.162 0.562 16 20 [*************-*+****] 1
99 1 6 LYS HA 1 6 LYS QB 2.400 . 3.200 2.544 2.539 2.551 . 0 0 "[ . 1 . 2]" 1
100 1 6 LYS HA 1 6 LYS QD 5.000 3.200 6.800 3.453 3.324 3.524 . 0 0 "[ . 1 . 2]" 1
101 1 6 LYS HA 1 6 LYS QG 2.400 . 3.200 2.280 2.268 2.306 . 0 0 "[ . 1 . 2]" 1
102 1 6 LYS H 1 6 LYS HA 2.400 . 3.200 2.920 2.917 2.928 . 0 0 "[ . 1 . 2]" 1
103 1 6 LYS QB 1 6 LYS QD 2.600 . 3.500 2.216 2.174 2.250 . 0 0 "[ . 1 . 2]" 1
104 1 6 LYS QB 1 6 LYS QG 2.300 . 3.100 2.063 2.057 2.070 . 0 0 "[ . 1 . 2]" 1
105 1 6 LYS H 1 6 LYS QB 2.400 . 3.200 1.994 1.976 2.000 . 0 0 "[ . 1 . 2]" 1
106 1 6 LYS H 1 6 LYS QD 2.600 . 3.500 2.545 2.480 2.594 . 0 0 "[ . 1 . 2]" 1
107 1 6 LYS QE 1 6 LYS QG 2.300 . 3.100 2.266 2.220 2.373 . 0 0 "[ . 1 . 2]" 1
108 1 6 LYS H 1 6 LYS QG 2.500 . 3.400 3.456 3.423 3.515 0.115 14 0 "[ . 1 . 2]" 1
109 1 6 LYS HA 1 7 PHE QB 2.500 . 4.900 5.430 5.427 5.436 0.536 13 20 [****-*******+*******] 1
110 1 6 LYS HA 1 7 PHE H 2.500 . 3.400 3.471 3.468 3.480 0.080 14 0 "[ . 1 . 2]" 1
111 1 6 LYS QB 1 7 PHE HA 2.800 . 3.200 3.631 3.619 3.647 0.447 4 0 "[ . 1 . 2]" 1
112 1 6 LYS QB 1 7 PHE QB 2.600 . 3.700 4.125 4.111 4.140 0.440 4 0 "[ . 1 . 2]" 1
113 1 6 LYS QB 1 7 PHE H 2.500 . 3.400 2.316 2.307 2.329 . 0 0 "[ . 1 . 2]" 1
114 1 6 LYS QD 1 7 PHE H 2.700 . 3.600 3.930 3.906 3.954 0.354 14 0 "[ . 1 . 2]" 1
115 1 6 LYS QG 1 7 PHE H 3.000 . 3.700 4.309 4.304 4.319 0.619 14 20 [-************+******] 1
116 1 6 LYS H 1 7 PHE HA 2.800 . 4.200 4.545 4.540 4.551 0.351 14 0 "[ . 1 . 2]" 1
117 1 6 LYS H 1 7 PHE QB 2.800 . 3.800 3.925 3.921 3.928 0.128 13 0 "[ . 1 . 2]" 1
118 1 6 LYS H 1 7 PHE H 2.500 . 3.400 1.864 1.859 1.870 . 0 0 "[ . 1 . 2]" 1
119 1 6 LYS H 1 8 PHE H 2.700 . 3.600 3.192 3.186 3.196 . 0 0 "[ . 1 . 2]" 1
120 1 6 LYS HA 1 9 ARG HA 2.600 . 5.300 5.856 5.765 5.876 0.576 2 18 "[*+*-******** ******]" 1
121 1 6 LYS HA 1 9 ARG QB 2.400 . 3.200 3.229 3.212 3.284 0.084 13 0 "[ . 1 . 2]" 1
122 1 6 LYS HA 1 9 ARG QD . 3.100 3.200 3.382 3.349 3.552 0.352 13 0 "[ . 1 . 2]" 1
123 1 6 LYS HA 1 9 ARG H 2.500 . 3.400 3.498 3.480 3.507 0.107 9 0 "[ . 1 . 2]" 1
124 1 7 PHE HA 1 7 PHE QB 2.400 . 3.200 2.375 2.373 2.376 . 0 0 "[ . 1 . 2]" 1
125 1 7 PHE HA 1 7 PHE QE 2.600 . 3.800 4.388 4.359 4.393 0.593 7 20 [******+******-******] 1
126 1 7 PHE H 1 7 PHE HA 2.400 . 3.200 2.808 2.806 2.811 . 0 0 "[ . 1 . 2]" 1
127 1 7 PHE H 1 7 PHE QB 2.400 . 3.200 2.415 2.407 2.419 . 0 0 "[ . 1 . 2]" 1
128 1 7 PHE H 1 7 PHE QE 2.500 . 4.300 4.681 4.673 4.699 0.399 14 0 "[ . 1 . 2]" 1
129 1 7 PHE HA 1 8 PHE QB 2.600 . 4.800 5.246 5.231 5.250 0.450 3 0 "[ . 1 . 2]" 1
130 1 7 PHE HA 1 8 PHE QE 2.700 . 6.200 6.785 6.774 6.815 0.615 14 20 [**-**********+******] 1
131 1 7 PHE HA 1 8 PHE H 2.600 . 3.500 3.466 3.463 3.467 . 0 0 "[ . 1 . 2]" 1
132 1 7 PHE QB 1 8 PHE H 2.400 . 3.200 2.806 2.777 2.816 . 0 0 "[ . 1 . 2]" 1
133 1 7 PHE QB 1 8 PHE QE 2.700 . 3.900 4.595 4.582 4.647 0.747 14 20 [*************+***-**] 1
134 1 7 PHE QE 1 8 PHE H 2.600 . 5.800 6.371 6.362 6.376 0.576 4 20 [***+*********-******] 1
135 1 7 PHE H 1 8 PHE HA 2.400 . 4.500 4.919 4.912 4.926 0.426 14 0 "[ . 1 . 2]" 1
136 1 7 PHE H 1 8 PHE QB 2.500 . 3.900 4.129 4.113 4.136 0.236 8 0 "[ . 1 . 2]" 1
137 1 7 PHE H 1 8 PHE H 2.400 . 3.200 2.379 2.373 2.383 . 0 0 "[ . 1 . 2]" 1
138 1 7 PHE HA 1 10 ASP QB 2.500 . 3.400 3.289 3.256 3.418 0.018 14 0 "[ . 1 . 2]" 1
139 1 7 PHE HA 1 10 ASP H 2.600 . 3.500 3.484 3.471 3.518 0.018 14 0 "[ . 1 . 2]" 1
140 1 7 PHE QB 1 10 ASP H 2.500 . 3.900 4.374 4.362 4.416 0.516 14 1 "[ . 1 +. 2]" 1
141 1 7 PHE HA 1 11 PHE QE 2.800 . 3.800 4.529 4.521 4.538 0.738 4 20 [**-+****************] 1
142 1 7 PHE H 1 11 PHE QE 2.800 . 4.300 4.891 4.866 4.944 0.644 14 20 [**-**********+******] 1
143 1 8 PHE HA 1 8 PHE QB 2.400 . 3.200 2.548 2.540 2.550 . 0 0 "[ . 1 . 2]" 1
144 1 8 PHE H 1 8 PHE HA 2.400 . 3.200 2.716 2.713 2.719 . 0 0 "[ . 1 . 2]" 1
145 1 8 PHE H 1 8 PHE QB 2.300 . 3.100 2.143 2.135 2.146 . 0 0 "[ . 1 . 2]" 1
146 1 8 PHE H 1 8 PHE QE 2.500 . 3.900 4.528 4.520 4.540 0.640 14 20 [************-+******] 1
147 1 8 PHE HA 1 9 ARG HA 2.700 . 3.800 4.370 4.366 4.384 0.584 14 20 [*************+*****-] 1
148 1 8 PHE HA 1 9 ARG QB 2.300 . 4.300 4.993 4.978 5.048 0.748 14 20 [*************+*-****] 1
149 1 8 PHE QB 1 9 ARG HA 3.100 . 4.200 3.668 3.614 3.680 . 0 0 "[ . 1 . 2]" 1
150 1 8 PHE QB 1 9 ARG QB 2.500 . 3.900 4.135 4.111 4.258 0.358 13 0 "[ . 1 . 2]" 1
151 1 8 PHE QE 1 9 ARG HA 2.700 . 5.900 6.575 6.562 6.624 0.724 14 20 [*************+*****-] 1
152 1 8 PHE QE 1 9 ARG QB 2.700 . 6.700 7.213 7.196 7.288 0.588 14 17 "[*** ** ****-*+* ****]" 1
153 1 8 PHE QB 1 10 ASP H 2.700 . 4.200 4.385 4.372 4.394 0.194 4 0 "[ . 1 . 2]" 1
154 1 8 PHE HA 1 11 PHE QB 2.500 . 3.900 4.144 4.112 4.153 0.253 4 0 "[ . 1 . 2]" 1
155 1 8 PHE HA 1 11 PHE QE 2.700 . 3.600 2.121 2.116 2.160 . 0 0 "[ . 1 . 2]" 1
156 1 8 PHE QE 1 11 PHE HA 2.600 . 5.800 6.336 6.289 6.352 0.552 13 18 "[** *-*******+** ****]" 1
157 1 8 PHE QE 1 11 PHE QB 2.600 . 3.500 3.505 3.460 3.521 0.021 20 0 "[ . 1 . 2]" 1
158 1 8 PHE QE 1 11 PHE QE 2.400 . 3.200 3.098 3.069 3.106 . 0 0 "[ . 1 . 2]" 1
159 1 8 PHE QE 1 11 PHE H 2.600 . 4.600 4.854 4.811 4.880 0.280 14 0 "[ . 1 . 2]" 1
160 1 8 PHE HZ 1 11 PHE QE 2.400 . 3.200 3.447 3.435 3.499 0.299 14 0 "[ . 1 . 2]" 1
161 1 8 PHE HA 1 12 ILE HB 2.500 . 5.100 5.646 5.592 5.659 0.559 4 19 "[***+-******** ******]" 1
162 1 8 PHE HA 1 12 ILE MD 2.600 . 3.500 2.987 2.962 2.995 . 0 0 "[ . 1 . 2]" 1
163 1 8 PHE HA 1 12 ILE QG 2.500 . 3.400 3.283 3.226 3.295 . 0 0 "[ . 1 . 2]" 1
164 1 8 PHE HA 1 12 ILE MD 2.600 . 3.500 2.979 2.953 2.986 . 0 0 "[ . 1 . 2]" 1
165 1 8 PHE QB 1 12 ILE MD 2.600 . 3.500 2.552 2.391 2.586 . 0 0 "[ . 1 . 2]" 1
166 1 8 PHE QB 1 12 ILE MD 2.700 . 3.600 2.548 2.389 2.582 . 0 0 "[ . 1 . 2]" 1
167 1 8 PHE QE 1 12 ILE HA 2.800 . 4.600 5.197 5.174 5.240 0.640 13 20 [************+-******] 1
168 1 8 PHE QE 1 12 ILE HB 2.600 . 4.400 5.005 4.993 5.044 0.644 14 20 [****-********+******] 1
169 1 8 PHE QE 1 12 ILE MD 2.500 . 3.400 2.879 2.849 2.957 . 0 0 "[ . 1 . 2]" 1
170 1 8 PHE QE 1 12 ILE QG 2.600 . 3.500 2.221 2.206 2.248 . 0 0 "[ . 1 . 2]" 1
171 1 8 PHE QE 1 12 ILE MD 2.600 . 3.500 2.830 2.802 2.899 . 0 0 "[ . 1 . 2]" 1
172 1 8 PHE QE 1 12 ILE H 2.700 . 3.600 3.917 3.885 3.941 0.341 13 0 "[ . 1 . 2]" 1
173 1 8 PHE HZ 1 12 ILE MD 2.700 . 4.300 4.615 4.595 4.628 0.328 9 0 "[ . 1 . 2]" 1
174 1 8 PHE HZ 1 12 ILE MD 2.700 . 4.100 4.480 4.460 4.491 0.391 9 0 "[ . 1 . 2]" 1
175 1 8 PHE QB 1 13 LEU QD 2.400 . 3.500 3.446 3.315 3.470 . 0 0 "[ . 1 . 2]" 1
176 1 8 PHE QE 1 13 LEU QD 2.900 . 4.300 4.843 4.832 4.865 0.565 14 20 [************-+******] 1
177 1 8 PHE HZ 1 13 LEU QD 2.800 . 6.000 6.661 6.645 6.677 0.677 16 20 [************-**+****] 1
178 1 8 PHE QE 1 15 ARG QD 3.900 2.500 6.700 7.323 7.228 7.479 0.779 16 20 [******-********+****] 1
179 1 9 ARG HA 1 9 ARG QB 2.300 . 3.100 2.586 2.483 2.600 . 0 0 "[ . 1 . 2]" 1
180 1 9 ARG HA 1 9 ARG QD 2.300 . 3.100 3.276 3.175 3.905 0.805 13 2 "[ . 1 +-. 2]" 1
181 1 9 ARG HA 1 9 ARG QG 2.500 . 3.400 2.237 2.221 2.253 . 0 0 "[ . 1 . 2]" 1
182 1 9 ARG H 1 9 ARG HA 2.400 . 3.200 2.725 2.715 2.728 . 0 0 "[ . 1 . 2]" 1
183 1 9 ARG QB 1 9 ARG QD 2.500 . 3.200 2.175 2.116 2.195 . 0 0 "[ . 1 . 2]" 1
184 1 9 ARG QB 1 9 ARG HE 2.600 . 3.500 3.809 3.777 3.931 0.431 13 0 "[ . 1 . 2]" 1
185 1 9 ARG H 1 9 ARG QB 2.400 . 3.200 1.907 1.888 2.024 . 0 0 "[ . 1 . 2]" 1
186 1 9 ARG QD 1 9 ARG HE 2.600 . 3.400 2.548 2.540 2.551 . 0 0 "[ . 1 . 2]" 1
187 1 9 ARG HE 1 9 ARG QG 2.600 . 3.500 2.071 2.046 2.201 . 0 0 "[ . 1 . 2]" 1
188 1 9 ARG H 1 9 ARG QG 2.500 . 3.400 3.558 2.576 3.688 0.288 16 0 "[ . 1 . 2]" 1
189 1 9 ARG HA 1 10 ASP H 2.600 . 3.500 3.458 3.452 3.466 . 0 0 "[ . 1 . 2]" 1
190 1 9 ARG QB 1 10 ASP HA 2.500 . 3.500 3.906 3.888 3.976 0.476 13 0 "[ . 1 . 2]" 1
191 1 9 ARG QB 1 10 ASP H 2.400 . 3.200 3.360 3.323 3.367 0.167 20 0 "[ . 1 . 2]" 1
192 1 9 ARG H 1 10 ASP HA 2.700 . 4.300 5.018 5.008 5.023 0.723 15 20 [************-*+*****] 1
193 1 9 ARG H 1 10 ASP H 2.500 . 3.400 2.716 2.707 2.724 . 0 0 "[ . 1 . 2]" 1
194 1 9 ARG HA 1 12 ILE MD 2.500 . 3.400 3.478 3.466 3.499 0.099 13 0 "[ . 1 . 2]" 1
195 1 9 ARG HA 1 12 ILE QG 2.600 . 4.200 4.904 4.899 4.908 0.708 9 20 [********+****-******] 1
196 1 9 ARG HA 1 12 ILE MD 2.500 . 3.400 3.463 3.452 3.483 0.083 13 0 "[ . 1 . 2]" 1
197 1 9 ARG HA 1 12 ILE H 2.600 . 5.000 4.775 4.734 4.799 . 0 0 "[ . 1 . 2]" 1
198 1 9 ARG H 1 12 ILE MD 2.800 . 3.800 4.395 4.330 4.410 0.610 20 20 [*************-*****+] 1
199 1 9 ARG HA 1 13 LEU HA 2.600 . 5.300 5.620 5.566 5.637 0.337 10 0 "[ . 1 . 2]" 1
200 1 9 ARG HA 1 13 LEU QB 2.500 . 3.400 3.421 3.345 3.464 0.064 2 0 "[ . 1 . 2]" 1
201 1 9 ARG HA 1 13 LEU QD 2.500 . 3.400 1.923 1.910 1.942 . 0 0 "[ . 1 . 2]" 1
202 1 9 ARG HA 1 13 LEU HG 2.500 . 4.000 4.300 4.252 4.338 0.338 16 0 "[ . 1 . 2]" 1
203 1 9 ARG HA 1 13 LEU H 2.500 . 3.800 4.215 4.175 4.237 0.437 2 0 "[ . 1 . 2]" 1
204 1 9 ARG QB 1 13 LEU QD 2.500 . 3.400 3.159 2.864 3.262 . 0 0 "[ . 1 . 2]" 1
205 1 9 ARG QD 1 13 LEU QD 3.200 2.100 3.400 3.395 3.370 3.495 0.095 14 0 "[ . 1 . 2]" 1
206 1 9 ARG HE 1 13 LEU QD 2.900 . 3.900 3.987 3.941 3.998 0.098 7 0 "[ . 1 . 2]" 1
207 1 9 ARG H 1 13 LEU QD 2.800 . 3.800 3.793 3.746 3.818 0.018 16 0 "[ . 1 . 2]" 1
208 1 10 ASP HA 1 10 ASP QB 2.400 . 3.200 2.422 2.420 2.427 . 0 0 "[ . 1 . 2]" 1
209 1 10 ASP H 1 10 ASP HA 2.500 . 3.400 2.889 2.887 2.892 . 0 0 "[ . 1 . 2]" 1
210 1 10 ASP H 1 10 ASP QB 2.400 . 3.200 2.627 2.623 2.632 . 0 0 "[ . 1 . 2]" 1
211 1 10 ASP HA 1 11 PHE QE 2.500 . 5.900 6.583 6.574 6.589 0.689 2 20 [*+**********-*******] 1
212 1 10 ASP HA 1 11 PHE H 2.500 . 3.400 3.587 3.582 3.591 0.191 16 0 "[ . 1 . 2]" 1
213 1 10 ASP QB 1 11 PHE HA 2.600 . 3.500 3.843 3.836 3.847 0.347 17 0 "[ . 1 . 2]" 1
214 1 10 ASP QB 1 11 PHE H 2.500 . 3.400 3.211 3.201 3.223 . 0 0 "[ . 1 . 2]" 1
215 1 10 ASP H 1 11 PHE HA 2.800 . 4.800 4.898 4.873 4.918 0.118 3 0 "[ . 1 . 2]" 1
216 1 10 ASP H 1 11 PHE QB 2.700 . 4.600 4.993 4.986 5.004 0.404 16 0 "[ . 1 . 2]" 1
217 1 10 ASP H 1 11 PHE QE 2.900 . 3.900 4.455 4.432 4.502 0.602 14 20 [**-**********+******] 1
218 1 10 ASP H 1 11 PHE H 2.400 . 3.200 2.390 2.366 2.406 . 0 0 "[ . 1 . 2]" 1
219 1 10 ASP H 1 12 ILE H 2.700 . 3.900 4.371 4.322 4.409 0.509 9 2 "[ - . +1 . 2]" 1
220 1 10 ASP HA 1 13 LEU QB 2.500 . 3.400 3.455 3.440 3.464 0.064 7 0 "[ . 1 . 2]" 1
221 1 10 ASP HA 1 13 LEU QD 2.500 . 3.400 3.924 3.897 3.956 0.556 13 19 "[*-****** ***+*******]" 1
222 1 10 ASP HA 1 13 LEU HG 2.500 . 5.800 6.425 6.404 6.436 0.636 13 20 [********-***+*******] 1
223 1 10 ASP H 1 13 LEU QD 2.800 . 3.800 3.746 3.727 3.770 . 0 0 "[ . 1 . 2]" 1
224 1 10 ASP HA 1 14 GLN H 2.600 . 4.000 4.597 4.558 4.661 0.661 2 20 [*+**********-*******] 1
225 1 11 PHE HA 1 11 PHE QB 2.400 . 3.200 2.282 2.273 2.285 . 0 0 "[ . 1 . 2]" 1
226 1 11 PHE HA 1 11 PHE QE 2.500 . 4.600 5.018 5.015 5.024 0.424 16 0 "[ . 1 . 2]" 1
227 1 11 PHE H 1 11 PHE HA 2.400 . 3.200 2.893 2.891 2.895 . 0 0 "[ . 1 . 2]" 1
228 1 11 PHE H 1 11 PHE QB 2.500 . 3.400 2.869 2.864 2.886 . 0 0 "[ . 1 . 2]" 1
229 1 11 PHE H 1 11 PHE QE 2.600 . 3.500 3.763 3.740 3.794 0.294 14 0 "[ . 1 . 2]" 1
230 1 11 PHE HA 1 12 ILE MD 2.800 . 5.300 5.742 5.738 5.764 0.464 14 0 "[ . 1 . 2]" 1
231 1 11 PHE HA 1 12 ILE H 2.500 . 3.400 3.571 3.568 3.580 0.180 14 0 "[ . 1 . 2]" 1
232 1 11 PHE QB 1 12 ILE HA 2.800 . 3.800 3.215 3.202 3.229 . 0 0 "[ . 1 . 2]" 1
233 1 11 PHE QB 1 12 ILE MD 2.700 . 3.500 3.999 3.989 4.049 0.549 14 5 "[ * * 1 +.* - 2]" 1
234 1 11 PHE QB 1 12 ILE H 2.500 . 3.400 2.144 2.095 2.214 . 0 0 "[ . 1 . 2]" 1
235 1 11 PHE QE 1 12 ILE HA 2.700 . 6.400 6.727 6.708 6.739 0.339 13 0 "[ . 1 . 2]" 1
236 1 11 PHE QE 1 12 ILE MD 2.600 . 3.500 4.370 4.364 4.378 0.878 14 20 [************-+******] 1
237 1 11 PHE QE 1 12 ILE QG 2.600 . 3.400 4.063 4.052 4.071 0.671 9 20 [********+****-******] 1
238 1 11 PHE QE 1 12 ILE MD 2.800 . 3.800 4.294 4.289 4.300 0.500 14 1 "[ . 1 +. 2]" 1
239 1 11 PHE QE 1 12 ILE H 2.700 . 4.200 4.622 4.597 4.640 0.440 16 0 "[ . 1 . 2]" 1
240 1 11 PHE HA 1 14 GLN QB 2.600 . 3.400 3.571 3.531 3.596 0.196 13 0 "[ . 1 . 2]" 1
241 1 11 PHE HA 1 14 GLN QE 2.700 . 3.600 3.705 3.678 3.747 0.147 14 0 "[ . 1 . 2]" 1
242 1 11 PHE HA 1 14 GLN QG 2.800 . 3.800 4.040 3.997 4.083 0.283 14 0 "[ . 1 . 2]" 1
243 1 12 ILE HA 1 12 ILE HB 2.400 . 3.200 2.896 2.889 2.901 . 0 0 "[ . 1 . 2]" 1
244 1 12 ILE HA 1 12 ILE MD 2.400 . 3.200 3.934 3.931 3.938 0.738 2 20 [*+*************-****] 1
245 1 12 ILE HA 1 12 ILE QG 2.400 . 3.200 2.927 2.920 2.933 . 0 0 "[ . 1 . 2]" 1
246 1 12 ILE HA 1 12 ILE MD 2.400 . 3.200 2.188 2.183 2.191 . 0 0 "[ . 1 . 2]" 1
247 1 12 ILE H 1 12 ILE HA 2.400 . 3.200 2.835 2.828 2.846 . 0 0 "[ . 1 . 2]" 1
248 1 12 ILE HB 1 12 ILE MD 2.400 . 3.200 1.802 1.797 1.810 . 0 0 "[ . 1 . 2]" 1
249 1 12 ILE HB 1 12 ILE QG 2.400 . 3.200 2.560 2.557 2.565 . 0 0 "[ . 1 . 2]" 1
250 1 12 ILE HB 1 12 ILE MD 2.400 . 3.200 1.720 1.717 1.726 . 0 0 "[ . 1 . 2]" 1
251 1 12 ILE H 1 12 ILE HB 2.400 . 3.200 3.087 3.081 3.114 . 0 0 "[ . 1 . 2]" 1
252 1 12 ILE H 1 12 ILE MD 2.500 . 3.400 2.757 2.742 2.774 . 0 0 "[ . 1 . 2]" 1
253 1 12 ILE H 1 12 ILE QG 2.500 . 3.400 1.463 1.453 1.485 0.147 9 0 "[ . 1 . 2]" 1
254 1 12 ILE H 1 12 ILE MD 2.500 . 3.400 2.688 2.676 2.703 . 0 0 "[ . 1 . 2]" 1
255 1 12 ILE HA 1 13 LEU QD 2.800 . 3.800 3.903 3.893 3.921 0.121 16 0 "[ . 1 . 2]" 1
256 1 12 ILE HA 1 13 LEU HG 2.600 . 5.000 5.596 5.564 5.632 0.632 18 20 [***************-*+**] 1
257 1 12 ILE HA 1 13 LEU H 2.500 . 3.400 3.447 3.430 3.452 0.052 12 0 "[ . 1 . 2]" 1
258 1 12 ILE HB 1 13 LEU HA 2.500 . 3.400 3.603 3.591 3.616 0.216 16 0 "[ . 1 . 2]" 1
259 1 12 ILE HB 1 13 LEU QD 2.500 . 3.400 1.857 1.842 1.892 . 0 0 "[ . 1 . 2]" 1
260 1 12 ILE HB 1 13 LEU HG 2.400 . 3.200 3.521 3.499 3.550 0.350 18 0 "[ . 1 . 2]" 1
261 1 12 ILE HB 1 13 LEU H 2.400 . 3.200 3.108 3.045 3.150 . 0 0 "[ . 1 . 2]" 1
262 1 12 ILE MD 1 13 LEU HA 2.800 . 3.800 4.528 4.516 4.534 0.734 10 20 [**-******+**********] 1
263 1 12 ILE MD 1 13 LEU HG 2.600 . 3.500 3.753 3.740 3.776 0.276 18 0 "[ . 1 . 2]" 1
264 1 12 ILE MD 1 13 LEU H 2.500 . 3.400 3.570 3.548 3.578 0.178 8 0 "[ . 1 . 2]" 1
265 1 12 ILE QG 1 13 LEU H 2.500 . 3.400 3.523 3.512 3.530 0.130 8 0 "[ . 1 . 2]" 1
266 1 12 ILE MD 1 13 LEU HA 2.500 . 3.400 3.921 3.911 3.934 0.534 16 20 [*-*************+****] 1
267 1 12 ILE MD 1 13 LEU QB 2.500 . 3.400 4.148 4.138 4.153 0.753 10 20 [*********+***-******] 1
268 1 12 ILE MD 1 13 LEU HG 2.500 . 3.400 3.615 3.602 3.635 0.235 18 0 "[ . 1 . 2]" 1
269 1 12 ILE MD 1 13 LEU H 2.500 . 3.400 3.399 3.375 3.407 0.007 1 0 "[ . 1 . 2]" 1
270 1 12 ILE H 1 13 LEU H 2.400 . 3.200 2.498 2.459 2.529 . 0 0 "[ . 1 . 2]" 1
271 1 12 ILE HA 1 15 ARG QB 2.500 . 3.400 2.867 2.506 3.433 0.033 3 0 "[ . 1 . 2]" 1
272 1 12 ILE HA 1 15 ARG QD 2.500 . 3.400 3.617 3.420 3.868 0.468 14 0 "[ . 1 . 2]" 1
273 1 12 ILE HB 1 15 ARG QB 2.600 . 4.200 4.308 4.220 4.458 0.258 16 0 "[ . 1 . 2]" 1
274 1 13 LEU HA 1 13 LEU QB 2.400 . 3.200 2.443 2.436 2.454 . 0 0 "[ . 1 . 2]" 1
275 1 13 LEU HA 1 13 LEU QD 2.500 . 3.200 2.789 2.782 2.794 . 0 0 "[ . 1 . 2]" 1
276 1 13 LEU HA 1 13 LEU HG 2.400 . 3.200 2.143 2.103 2.166 . 0 0 "[ . 1 . 2]" 1
277 1 13 LEU H 1 13 LEU HA 2.400 . 3.200 2.777 2.755 2.796 . 0 0 "[ . 1 . 2]" 1
278 1 13 LEU QB 1 13 LEU QD 2.400 . 3.200 1.957 1.954 1.967 . 0 0 "[ . 1 . 2]" 1
279 1 13 LEU H 1 13 LEU QB 2.400 . 3.200 2.139 2.112 2.158 . 0 0 "[ . 1 . 2]" 1
280 1 13 LEU H 1 13 LEU QD 2.500 . 3.400 1.889 1.859 1.918 . 0 0 "[ . 1 . 2]" 1
281 1 13 LEU H 1 13 LEU HG 2.400 . 3.200 3.400 3.364 3.445 0.245 5 0 "[ . 1 . 2]" 1
282 1 13 LEU HA 1 14 GLN QG 2.600 . 5.100 5.314 5.232 5.363 0.263 16 0 "[ . 1 . 2]" 1
283 1 13 LEU HA 1 14 GLN H 2.400 . 3.200 3.408 3.389 3.420 0.220 2 0 "[ . 1 . 2]" 1
284 1 13 LEU QB 1 14 GLN H 2.400 . 3.200 3.122 3.070 3.167 . 0 0 "[ . 1 . 2]" 1
285 1 13 LEU QD 1 14 GLN H 2.600 . 3.400 3.869 3.855 3.887 0.487 5 0 "[ . 1 . 2]" 1
286 1 13 LEU HA 1 15 ARG QG 2.600 . 4.200 4.787 4.418 5.004 0.804 14 17 "[** *********-+* ***2]" 1
287 1 13 LEU QB 1 15 ARG QB 2.400 . 5.000 5.629 5.601 5.679 0.679 14 20 [*************+*****-] 1
288 1 13 LEU QD 1 15 ARG QB 2.300 . 4.500 4.876 4.850 4.936 0.436 16 0 "[ . 1 . 2]" 1
289 1 13 LEU QD 1 15 ARG QG 2.800 . 4.100 4.897 4.709 4.943 0.843 14 20 [**-**********+******] 1
290 1 13 LEU HA 1 16 LYS QG 2.500 . 3.400 2.458 2.172 3.577 0.177 5 0 "[ . 1 . 2]" 1
291 1 13 LEU HA 1 16 LYS H 2.800 . 3.800 3.466 2.986 3.621 . 0 0 "[ . 1 . 2]" 1
292 1 13 LEU HG 1 16 LYS QG 2.300 . 3.100 3.638 3.567 3.726 0.626 3 13 "[* +** * 1 **-.*****]" 1
293 1 13 LEU H 1 16 LYS QD 2.400 . 4.200 4.690 4.403 4.885 0.685 2 9 "[*+ .* ***- ** 2]" 1
294 1 14 GLN HA 1 14 GLN QB 2.400 . 3.200 2.471 2.450 2.482 . 0 0 "[ . 1 . 2]" 1
295 1 14 GLN HA 1 14 GLN QG 2.600 . 3.400 2.413 2.387 2.438 . 0 0 "[ . 1 . 2]" 1
296 1 14 GLN H 1 14 GLN HA 2.300 . 3.100 2.938 2.923 2.954 . 0 0 "[ . 1 . 2]" 1
297 1 14 GLN H 1 14 GLN QB 2.400 . 3.200 2.435 2.418 2.474 . 0 0 "[ . 1 . 2]" 1
298 1 14 GLN QE 1 14 GLN QG 2.600 . 3.500 2.199 2.196 2.204 . 0 0 "[ . 1 . 2]" 1
299 1 14 GLN H 1 14 GLN QG 2.600 . 3.400 2.701 2.691 2.730 . 0 0 "[ . 1 . 2]" 1
300 1 14 GLN HA 1 16 LYS H 2.800 . 3.800 3.453 3.305 3.615 . 0 0 "[ . 1 . 2]" 1
301 1 14 GLN HA 1 17 LYS QG 2.600 . 3.700 4.380 4.235 4.501 0.801 19 20 [***************-**+*] 1
302 1 15 ARG HA 1 15 ARG QB 2.500 . 3.200 2.363 2.344 2.390 . 0 0 "[ . 1 . 2]" 1
303 1 15 ARG HA 1 15 ARG QD 2.500 . 3.400 3.040 2.490 3.327 . 0 0 "[ . 1 . 2]" 1
304 1 15 ARG HA 1 15 ARG QG 2.400 . 3.200 2.459 2.318 2.943 . 0 0 "[ . 1 . 2]" 1
305 1 15 ARG H 1 15 ARG HA 2.400 . 3.200 2.890 2.872 2.919 . 0 0 "[ . 1 . 2]" 1
306 1 15 ARG QB 1 15 ARG QD 2.500 . 3.000 2.231 2.154 2.787 . 0 0 "[ . 1 . 2]" 1
307 1 15 ARG H 1 15 ARG QB 2.500 . 3.200 2.402 2.345 2.475 . 0 0 "[ . 1 . 2]" 1
308 1 15 ARG QD 1 15 ARG HE 2.600 . 3.500 2.576 2.573 2.580 . 0 0 "[ . 1 . 2]" 1
309 1 15 ARG H 1 15 ARG QD 2.400 . 3.900 4.291 3.841 4.356 0.456 6 0 "[ . 1 . 2]" 1
310 1 15 ARG HE 1 15 ARG QG 2.700 . 3.600 2.290 2.250 2.449 . 0 0 "[ . 1 . 2]" 1
311 1 15 ARG H 1 15 ARG QG 2.500 . 3.400 2.458 2.251 2.516 . 0 0 "[ . 1 . 2]" 1
312 1 15 ARG HA 1 16 LYS QB 2.700 . 5.000 5.109 5.025 5.255 0.255 9 0 "[ . 1 . 2]" 1
313 1 15 ARG HA 1 16 LYS QD 2.400 . 5.400 6.121 5.192 6.352 0.952 11 16 "[* **.*** *+****** *-]" 1
314 1 15 ARG HA 1 16 LYS H 2.400 . 3.200 3.172 3.065 3.277 0.077 5 0 "[ . 1 . 2]" 1
315 1 15 ARG QB 1 16 LYS H 2.600 . 3.500 3.388 3.245 3.528 0.028 12 0 "[ . 1 . 2]" 1
316 1 15 ARG QG 1 16 LYS H 2.600 . 3.400 4.126 4.027 4.152 0.752 19 20 [*****************-+*] 1
317 1 15 ARG H 1 16 LYS H 2.500 . 3.400 2.271 2.090 2.382 . 0 0 "[ . 1 . 2]" 1
318 1 15 ARG HA 1 17 LYS H 2.700 . 3.600 3.866 3.805 4.093 0.493 18 0 "[ . 1 . 2]" 1
319 1 15 ARG QB 1 17 LYS QG 2.400 . 3.500 4.160 4.077 4.245 0.745 16 20 [*************-*+****] 1
320 1 15 ARG QD 1 17 LYS QB 2.400 . 5.300 5.851 5.702 6.021 0.721 6 12 "[ *- *+ **** *** * 2]" 1
321 1 15 ARG QD 1 17 LYS QD 2.300 . 3.100 3.548 3.248 3.807 0.707 5 10 "[* *+ * 1 ** . **-*]" 1
322 1 16 LYS HA 1 16 LYS QB 2.400 . 3.200 2.452 2.399 2.582 . 0 0 "[ . 1 . 2]" 1
323 1 16 LYS HA 1 16 LYS QG 2.400 . 3.200 2.513 2.393 3.143 . 0 0 "[ . 1 . 2]" 1
324 1 16 LYS H 1 16 LYS HA 2.500 . 3.400 2.897 2.851 2.930 . 0 0 "[ . 1 . 2]" 1
325 1 16 LYS H 1 16 LYS QB 2.500 . 3.400 2.332 2.091 2.562 . 0 0 "[ . 1 . 2]" 1
326 1 16 LYS H 1 16 LYS QD 2.500 . 3.400 3.546 3.206 3.698 0.298 19 0 "[ . 1 . 2]" 1
327 1 16 LYS H 1 16 LYS QG 2.500 . 3.400 2.603 2.195 3.921 0.521 18 2 "[ - 1 . + 2]" 1
328 1 16 LYS HA 1 17 LYS QD 2.500 . 4.400 4.974 4.788 5.135 0.735 19 12 "[* *** * 1 ** .**-+*]" 1
329 1 16 LYS HA 1 17 LYS H 2.400 . 3.200 2.701 2.093 3.505 0.305 9 0 "[ . 1 . 2]" 1
330 1 16 LYS QB 1 17 LYS H 2.600 . 3.500 3.237 2.363 3.839 0.339 18 0 "[ . 1 . 2]" 1
331 1 16 LYS QB 1 17 LYS QG 2.400 . 3.600 4.281 4.188 4.355 0.755 5 20 [****+********-******] 1
332 1 16 LYS QG 1 17 LYS H 2.500 . 3.400 4.120 3.754 4.281 0.881 3 18 "[* +***** ****-******]" 1
333 1 16 LYS H 1 17 LYS H 2.600 . 3.500 3.117 2.381 3.698 0.198 5 0 "[ . 1 . 2]" 1
334 1 17 LYS HA 1 17 LYS QB 2.500 . 3.400 2.414 2.385 2.440 . 0 0 "[ . 1 . 2]" 1
335 1 17 LYS HA 1 17 LYS QG 2.500 . 3.400 2.578 2.492 2.650 . 0 0 "[ . 1 . 2]" 1
336 1 17 LYS H 1 17 LYS HA 2.500 . 3.400 2.652 2.207 2.948 . 0 0 "[ . 1 . 2]" 1
337 1 17 LYS H 1 17 LYS QB 2.500 . 3.200 2.789 2.439 3.323 0.123 14 0 "[ . 1 . 2]" 1
338 1 17 LYS H 1 17 LYS QD 2.900 . 3.900 3.761 3.481 4.050 0.150 14 0 "[ . 1 . 2]" 1
339 1 17 LYS H 1 17 LYS QG 2.600 . 3.500 2.480 2.248 2.710 . 0 0 "[ . 1 . 2]" 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 8
_Distance_constraint_stats_list.Viol_count 138
_Distance_constraint_stats_list.Viol_total 751.014
_Distance_constraint_stats_list.Viol_max 0.810
_Distance_constraint_stats_list.Viol_rms 0.2539
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2347
_Distance_constraint_stats_list.Viol_average_violations_only 0.2721
_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 5 SER 11.762 0.475 4 0 "[ . 1 . 2]"
1 6 LYS 20.044 0.810 3 20 [*-+*****************]
1 7 PHE 1.061 0.076 14 0 "[ . 1 . 2]"
1 8 PHE 4.684 0.229 2 0 "[ . 1 . 2]"
1 9 ARG 11.762 0.475 4 0 "[ . 1 . 2]"
1 10 ASP 20.044 0.810 3 20 [*-+*****************]
1 11 PHE 1.061 0.076 14 0 "[ . 1 . 2]"
1 12 ILE 4.684 0.229 2 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 5 SER O 1 9 ARG H 1.900 . 2.500 2.952 2.902 2.975 0.475 4 0 "[ . 1 . 2]" 2
2 1 5 SER O 1 9 ARG N 2.900 2.400 3.600 3.736 3.679 3.759 0.159 4 0 "[ . 1 . 2]" 2
3 1 6 LYS O 1 10 ASP H 1.900 . 2.500 3.301 3.292 3.310 0.810 3 20 [*-+*****************] 2
4 1 6 LYS O 1 10 ASP N 2.900 2.400 3.600 3.801 3.790 3.816 0.216 3 0 "[ . 1 . 2]" 2
5 1 7 PHE O 1 11 PHE H 1.900 . 2.500 2.553 2.543 2.576 0.076 14 0 "[ . 1 . 2]" 2
6 1 7 PHE O 1 11 PHE N 2.900 2.400 3.600 3.281 3.268 3.318 . 0 0 "[ . 1 . 2]" 2
7 1 8 PHE O 1 12 ILE H 1.900 . 2.500 2.706 2.635 2.729 0.229 2 0 "[ . 1 . 2]" 2
8 1 8 PHE O 1 12 ILE N 2.900 2.400 3.600 3.625 3.528 3.642 0.042 4 0 "[ . 1 . 2]" 2
stop_
save_
Contact the webmaster for help, if required. Tuesday, April 30, 2024 10:27:55 AM GMT (wattos1)