NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
645013 |
6old   |
30601 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6old
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 256
_Distance_constraint_stats_list.Viol_count 1728
_Distance_constraint_stats_list.Viol_total 9068.477
_Distance_constraint_stats_list.Viol_max 0.770
_Distance_constraint_stats_list.Viol_rms 0.1574
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0886
_Distance_constraint_stats_list.Viol_average_violations_only 0.2624
_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 12.273 0.770 14 13 "[ ** . -***** +** * *]"
1 3 ARG 18.095 0.770 14 13 "[ ** . -***** +** * *]"
1 4 LEU 27.693 0.683 3 8 "[ *+ * * 1**- * 2]"
1 5 SER 14.454 0.683 3 8 "[ *+ * * 1**- * 2]"
1 7 PHE 98.233 0.698 13 20 [************+-******]
1 8 PHE 122.612 0.667 3 19 "[**+******-******** *]"
1 9 ARG 46.736 0.698 13 17 "[** *****-* +*******]"
1 10 GLN 48.856 0.664 12 20 [******-****+********]
1 11 PHE 85.881 0.663 11 20 [**********+******-**]
1 12 ILE 167.508 0.689 5 20 [****+********-******]
1 13 LEU 121.893 0.664 12 20 [***********+*****-**]
1 14 GLN 27.622 0.485 2 0 "[ . 1 . 2]"
1 15 ARG 55.537 0.659 19 20 [**-***************+*]
1 16 LYS 11.599 0.343 11 0 "[ . 1 . 2]"
1 17 LYS 13.305 0.343 11 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 2 MET HA 1 2 MET QB 2.600 . 3.500 2.396 2.213 2.432 . 0 0 "[ . 1 . 2]" 1
2 1 2 MET HA 1 2 MET QG 3.200 2.100 4.000 2.609 2.370 3.342 . 0 0 "[ . 1 . 2]" 1
3 1 2 MET HA 1 3 ARG H 2.700 . 3.600 2.496 2.348 3.380 . 0 0 "[ . 1 . 2]" 1
4 1 2 MET QB 1 3 ARG H 3.000 . 4.000 2.328 1.690 2.644 0.310 6 0 "[ . 1 . 2]" 1
5 1 2 MET QB 1 3 ARG HA 2.500 . 3.400 3.930 3.762 4.170 0.770 14 13 "[ ** . -***** +** * *]" 1
6 1 2 MET QB 1 4 LEU H 3.400 2.200 4.600 2.791 2.104 4.735 0.135 1 0 "[ . 1 . 2]" 1
7 1 2 MET QB 1 4 LEU QD 2.500 . 3.400 3.381 2.797 3.482 0.082 8 0 "[ . 1 . 2]" 1
8 1 2 MET QG 1 3 ARG H 3.600 2.300 4.700 3.945 3.625 4.482 . 0 0 "[ . 1 . 2]" 1
9 1 3 ARG H 1 3 ARG QB 3.000 . 3.900 2.798 2.258 3.225 . 0 0 "[ . 1 . 2]" 1
10 1 3 ARG H 1 3 ARG QG 3.000 2.100 4.000 2.966 2.068 4.230 0.230 5 0 "[ . 1 . 2]" 1
11 1 3 ARG H 1 4 LEU H 3.200 2.100 4.300 2.737 2.051 4.174 0.049 4 0 "[ . 1 . 2]" 1
12 1 3 ARG HA 1 3 ARG QB 2.600 . 3.500 2.304 2.218 2.442 . 0 0 "[ . 1 . 2]" 1
13 1 3 ARG HA 1 3 ARG QG 2.600 . 3.500 2.945 2.300 3.364 . 0 0 "[ . 1 . 2]" 1
14 1 3 ARG HA 1 4 LEU H 2.500 . 3.400 2.974 2.194 3.609 0.209 9 0 "[ . 1 . 2]" 1
15 1 3 ARG HA 1 4 LEU QD 3.900 2.500 5.100 4.782 2.955 5.218 0.118 16 0 "[ . 1 . 2]" 1
16 1 3 ARG QB 1 4 LEU H 3.000 . 4.000 3.695 2.251 4.091 0.091 2 0 "[ . 1 . 2]" 1
17 1 3 ARG QB 1 4 LEU QD 3.400 2.200 4.000 3.967 3.280 4.489 0.489 1 0 "[ . 1 . 2]" 1
18 1 3 ARG QD 1 4 LEU QD 2.600 . 3.500 3.564 3.077 3.693 0.193 3 0 "[ . 1 . 2]" 1
19 1 3 ARG QG 1 4 LEU H 3.000 . 4.000 3.580 2.798 4.287 0.287 18 0 "[ . 1 . 2]" 1
20 1 4 LEU H 1 4 LEU HA 2.800 . 3.800 2.881 2.814 2.930 . 0 0 "[ . 1 . 2]" 1
21 1 4 LEU H 1 4 LEU QB 2.500 . 3.400 2.941 2.332 3.429 0.029 1 0 "[ . 1 . 2]" 1
22 1 4 LEU H 1 4 LEU QD 3.000 . 4.100 3.194 1.978 3.815 0.022 1 0 "[ . 1 . 2]" 1
23 1 4 LEU H 1 4 LEU HG 2.500 . 3.400 2.739 1.705 3.563 0.163 5 0 "[ . 1 . 2]" 1
24 1 4 LEU HA 1 4 LEU QB 2.400 . 3.200 2.327 2.192 2.482 . 0 0 "[ . 1 . 2]" 1
25 1 4 LEU HA 1 4 LEU QD 2.700 . 3.400 2.802 2.008 3.481 0.081 7 0 "[ . 1 . 2]" 1
26 1 4 LEU HA 1 7 PHE QB 3.400 2.200 4.600 4.588 3.868 4.825 0.225 3 0 "[ . 1 . 2]" 1
27 1 4 LEU QB 1 4 LEU QD 2.400 . 3.200 1.935 1.878 1.978 . 0 0 "[ . 1 . 2]" 1
28 1 4 LEU QB 1 5 SER H 3.000 . 3.400 2.430 2.026 3.418 0.018 9 0 "[ . 1 . 2]" 1
29 1 4 LEU QD 1 5 SER H 3.500 2.300 4.600 2.722 2.112 3.350 0.188 9 0 "[ . 1 . 2]" 1
30 1 4 LEU QD 1 5 SER QB 2.700 . 3.600 4.075 3.834 4.283 0.683 3 8 "[ *+ * * 1**- * 2]" 1
31 1 4 LEU QD 1 7 PHE QB 3.200 2.100 3.900 3.170 2.453 3.991 0.091 1 0 "[ . 1 . 2]" 1
32 1 4 LEU QD 1 7 PHE QD 3.400 2.300 4.600 2.619 2.182 3.717 0.118 13 0 "[ . 1 . 2]" 1
33 1 4 LEU QD 1 7 PHE QE 3.500 2.300 4.700 3.535 2.621 4.726 0.026 20 0 "[ . 1 . 2]" 1
34 1 4 LEU QD 1 8 PHE QD 3.500 2.300 4.700 2.939 2.508 3.693 . 0 0 "[ . 1 . 2]" 1
35 1 4 LEU QD 1 8 PHE QE . 3.200 3.900 3.006 2.771 3.212 0.429 6 0 "[ . 1 . 2]" 1
36 1 4 LEU QD 1 8 PHE HZ 3.000 . 4.000 4.179 3.987 4.401 0.401 16 0 "[ . 1 . 2]" 1
37 1 5 SER H 1 5 SER HA 2.600 . 3.500 2.810 2.202 2.928 . 0 0 "[ . 1 . 2]" 1
38 1 5 SER H 1 5 SER QB 3.100 . 4.200 2.744 2.183 3.395 . 0 0 "[ . 1 . 2]" 1
39 1 5 SER HA 1 5 SER QB 2.600 . 3.500 2.448 2.237 2.545 . 0 0 "[ . 1 . 2]" 1
40 1 5 SER HA 1 8 PHE QE 3.400 2.200 4.600 4.836 4.651 4.987 0.387 12 0 "[ . 1 . 2]" 1
41 1 7 PHE H 1 7 PHE QB 3.000 . 3.900 2.830 2.193 3.203 . 0 0 "[ . 1 . 2]" 1
42 1 7 PHE H 1 8 PHE HA 2.900 . 5.400 5.303 4.517 5.832 0.432 17 0 "[ . 1 . 2]" 1
43 1 7 PHE HA 1 7 PHE QB 2.600 . 3.500 2.325 2.304 2.337 . 0 0 "[ . 1 . 2]" 1
44 1 7 PHE HA 1 7 PHE QD 3.300 2.100 4.500 2.497 2.376 2.732 . 0 0 "[ . 1 . 2]" 1
45 1 7 PHE HA 1 7 PHE QE 3.400 2.200 4.600 4.764 4.672 4.939 0.339 15 0 "[ . 1 . 2]" 1
46 1 7 PHE HA 1 11 PHE QD 3.100 . 4.200 4.564 4.483 4.685 0.485 15 0 "[ . 1 . 2]" 1
47 1 7 PHE QB 1 7 PHE QD 2.700 . 3.600 2.205 2.164 2.232 . 0 0 "[ . 1 . 2]" 1
48 1 7 PHE QB 1 8 PHE H 3.000 . 3.900 2.097 2.016 2.238 . 0 0 "[ . 1 . 2]" 1
49 1 7 PHE QB 1 8 PHE HA 3.400 2.200 4.600 4.323 4.285 4.374 . 0 0 "[ . 1 . 2]" 1
50 1 7 PHE QB 1 8 PHE QD 3.200 2.300 4.300 2.861 2.819 2.933 . 0 0 "[ . 1 . 2]" 1
51 1 7 PHE QB 1 8 PHE QE 3.100 2.100 4.200 4.605 4.569 4.652 0.452 9 0 "[ . 1 . 2]" 1
52 1 7 PHE QD 1 8 PHE HA 3.200 2.100 4.300 3.230 3.182 3.300 . 0 0 "[ . 1 . 2]" 1
53 1 7 PHE QD 1 8 PHE QD 2.700 . 3.600 3.009 2.920 3.088 . 0 0 "[ . 1 . 2]" 1
54 1 7 PHE QD 1 8 PHE QE 3.600 2.300 4.900 4.794 4.717 4.903 0.003 3 0 "[ . 1 . 2]" 1
55 1 7 PHE QD 1 8 PHE HZ 3.000 . 6.100 6.563 6.474 6.683 0.583 3 6 "[**+ . 1-* . *]" 1
56 1 7 PHE QD 1 9 ARG QD 2.700 . 4.900 5.318 4.987 5.598 0.698 13 6 "[ * * 1 + * - *2]" 1
57 1 7 PHE QD 1 11 PHE QD 3.200 2.100 4.300 3.240 3.093 3.326 . 0 0 "[ . 1 . 2]" 1
58 1 7 PHE QD 1 12 ILE MD 3.700 2.400 5.000 5.168 5.154 5.194 0.194 20 0 "[ . 1 . 2]" 1
59 1 7 PHE QE 1 11 PHE H 3.400 2.200 4.600 4.900 4.862 4.947 0.347 5 0 "[ . 1 . 2]" 1
60 1 7 PHE QE 1 11 PHE HA 3.300 2.100 4.500 4.852 4.786 4.909 0.409 10 0 "[ . 1 . 2]" 1
61 1 7 PHE QE 1 11 PHE QB 3.100 2.100 4.200 2.323 2.290 2.359 . 0 0 "[ . 1 . 2]" 1
62 1 7 PHE QE 1 12 ILE MD 2.900 . 4.300 4.806 4.787 4.855 0.555 5 11 "[** *+ * * *-. * **]" 1
63 1 7 PHE QE 1 12 ILE MD 2.700 . 3.600 3.867 3.793 3.946 0.346 5 0 "[ . 1 . 2]" 1
64 1 7 PHE QE 1 13 LEU QD 3.000 . 5.600 6.060 6.041 6.075 0.475 9 0 "[ . 1 . 2]" 1
65 1 7 PHE QE 1 15 ARG QD 3.500 2.300 4.700 4.831 4.744 4.881 0.181 19 0 "[ . 1 . 2]" 1
66 1 7 PHE QE 1 15 ARG QG 3.100 . 4.200 4.812 4.778 4.859 0.659 19 20 [**-***************+*] 1
67 1 8 PHE H 1 8 PHE HA 2.900 . 3.900 2.765 2.749 2.775 . 0 0 "[ . 1 . 2]" 1
68 1 8 PHE H 1 8 PHE QB 2.600 . 3.500 2.216 2.184 2.240 . 0 0 "[ . 1 . 2]" 1
69 1 8 PHE H 1 8 PHE QE 3.000 . 4.000 4.015 3.928 4.078 0.078 13 0 "[ . 1 . 2]" 1
70 1 8 PHE H 1 9 ARG H 2.700 . 3.600 2.800 2.650 2.967 . 0 0 "[ . 1 . 2]" 1
71 1 8 PHE HA 1 8 PHE QB 2.500 . 3.400 2.192 2.180 2.206 . 0 0 "[ . 1 . 2]" 1
72 1 8 PHE HA 1 8 PHE QE 2.600 . 5.000 5.443 5.403 5.463 0.463 5 0 "[ . 1 . 2]" 1
73 1 8 PHE HA 1 9 ARG H 3.100 . 4.200 3.627 3.579 3.673 . 0 0 "[ . 1 . 2]" 1
74 1 8 PHE HA 1 9 ARG HA 3.200 2.100 4.300 4.481 4.393 4.540 0.240 15 0 "[ . 1 . 2]" 1
75 1 8 PHE HA 1 11 PHE H 3.300 2.100 4.500 2.723 2.636 2.865 . 0 0 "[ . 1 . 2]" 1
76 1 8 PHE HA 1 11 PHE QB 2.900 2.100 3.900 1.838 1.800 1.906 0.300 13 0 "[ . 1 . 2]" 1
77 1 8 PHE HA 1 11 PHE QD 3.200 2.100 4.300 3.433 3.290 3.518 . 0 0 "[ . 1 . 2]" 1
78 1 8 PHE HA 1 12 ILE H 3.400 2.200 4.600 2.214 2.178 2.267 0.022 19 0 "[ . 1 . 2]" 1
79 1 8 PHE HA 1 12 ILE HA 3.300 2.100 4.500 4.657 4.614 4.705 0.205 20 0 "[ . 1 . 2]" 1
80 1 8 PHE HA 1 12 ILE HB 2.900 . 4.300 4.803 4.782 4.817 0.517 17 13 "[ * .****-* **.*+* *]" 1
81 1 8 PHE HA 1 12 ILE MD 2.600 . 3.500 2.987 2.962 3.023 . 0 0 "[ . 1 . 2]" 1
82 1 8 PHE HA 1 12 ILE MD 3.000 . 4.100 2.923 2.905 2.952 . 0 0 "[ . 1 . 2]" 1
83 1 8 PHE HA 1 12 ILE QG 2.700 . 3.600 1.908 1.873 1.928 0.127 2 0 "[ . 1 . 2]" 1
84 1 8 PHE HA 1 13 LEU QB 3.100 . 4.200 4.513 4.466 4.578 0.378 3 0 "[ . 1 . 2]" 1
85 1 8 PHE QB 1 9 ARG H 2.500 . 3.400 3.561 3.481 3.608 0.208 17 0 "[ . 1 . 2]" 1
86 1 8 PHE QB 1 12 ILE MD 3.500 2.300 4.700 2.222 2.191 2.272 0.109 11 0 "[ . 1 . 2]" 1
87 1 8 PHE QB 1 13 LEU QD 2.800 . 3.800 4.114 4.077 4.154 0.354 3 0 "[ . 1 . 2]" 1
88 1 8 PHE QD 1 12 ILE MD 3.100 . 4.200 1.868 1.843 1.913 0.157 1 0 "[ . 1 . 2]" 1
89 1 8 PHE QE 1 9 ARG HA 3.300 2.100 4.500 4.355 4.194 4.446 . 0 0 "[ . 1 . 2]" 1
90 1 8 PHE QE 1 9 ARG QB 3.200 2.100 3.900 3.924 3.099 4.333 0.433 17 0 "[ . 1 . 2]" 1
91 1 8 PHE QE 1 9 ARG QG 3.000 . 4.000 3.554 2.557 4.287 0.287 3 0 "[ . 1 . 2]" 1
92 1 8 PHE QE 1 12 ILE HB 3.100 . 5.500 6.070 5.994 6.167 0.667 3 18 "[**+****-**** ***** *]" 1
93 1 8 PHE QE 1 12 ILE MD 3.100 . 4.200 3.269 3.248 3.284 . 0 0 "[ . 1 . 2]" 1
94 1 8 PHE QE 1 12 ILE MD 2.800 . 3.800 3.253 3.232 3.270 . 0 0 "[ . 1 . 2]" 1
95 1 8 PHE QE 1 12 ILE QG 3.100 2.200 4.200 4.524 4.437 4.608 0.408 3 0 "[ . 1 . 2]" 1
96 1 8 PHE QE 1 13 LEU QD 3.100 . 4.200 3.765 3.677 3.821 . 0 0 "[ . 1 . 2]" 1
97 1 8 PHE HZ 1 12 ILE MD 3.700 2.400 5.000 4.718 4.655 4.766 . 0 0 "[ . 1 . 2]" 1
98 1 8 PHE HZ 1 12 ILE MD 3.100 . 4.200 4.680 4.617 4.727 0.527 20 5 "[**- . 1 * . +]" 1
99 1 8 PHE HZ 1 13 LEU QD 3.400 2.200 4.600 4.858 4.803 4.928 0.328 7 0 "[ . 1 . 2]" 1
100 1 9 ARG H 1 9 ARG QB 2.600 . 3.500 2.697 2.316 3.035 . 0 0 "[ . 1 . 2]" 1
101 1 9 ARG H 1 9 ARG QG 3.000 . 4.000 2.461 1.990 3.409 0.010 6 0 "[ . 1 . 2]" 1
102 1 9 ARG HA 1 9 ARG QB 2.500 . 3.400 2.295 2.186 2.504 . 0 0 "[ . 1 . 2]" 1
103 1 9 ARG HA 1 9 ARG QD 2.700 . 3.600 3.689 3.609 3.790 0.190 4 0 "[ . 1 . 2]" 1
104 1 9 ARG HA 1 9 ARG QG 2.600 . 3.500 2.988 2.205 3.498 . 0 0 "[ . 1 . 2]" 1
105 1 9 ARG HA 1 11 PHE H 3.200 2.100 4.300 3.821 3.640 3.916 . 0 0 "[ . 1 . 2]" 1
106 1 9 ARG HA 1 12 ILE H 3.500 2.300 4.700 4.218 3.966 4.349 . 0 0 "[ . 1 . 2]" 1
107 1 9 ARG HA 1 12 ILE HB 3.100 . 4.600 5.169 4.928 5.289 0.689 5 17 "[** *+***-* ********]" 1
108 1 9 ARG HA 1 12 ILE MD 3.100 . 4.200 2.375 2.172 2.462 . 0 0 "[ . 1 . 2]" 1
109 1 9 ARG HA 1 12 ILE MD 3.000 . 4.000 2.374 2.171 2.460 . 0 0 "[ . 1 . 2]" 1
110 1 9 ARG HA 1 12 ILE QG 3.400 2.300 4.600 4.170 3.965 4.254 . 0 0 "[ . 1 . 2]" 1
111 1 9 ARG HA 1 13 LEU H 3.200 2.100 4.300 3.940 3.855 4.065 . 0 0 "[ . 1 . 2]" 1
112 1 9 ARG HA 1 13 LEU HA 3.200 2.100 4.700 4.990 4.794 5.212 0.512 5 1 "[ + 1 . 2]" 1
113 1 9 ARG HA 1 13 LEU QB 2.900 . 3.900 2.434 2.310 2.608 . 0 0 "[ . 1 . 2]" 1
114 1 9 ARG HA 1 13 LEU QD 2.900 . 3.900 1.786 1.716 1.846 0.184 5 0 "[ . 1 . 2]" 1
115 1 9 ARG QB 1 9 ARG QD 2.400 . 3.200 2.099 1.965 2.485 . 0 0 "[ . 1 . 2]" 1
116 1 9 ARG QB 1 12 ILE MD 3.300 2.100 3.900 3.849 3.355 4.174 0.274 13 0 "[ . 1 . 2]" 1
117 1 9 ARG QB 1 13 LEU QD 2.700 . 3.200 2.316 1.918 2.708 . 0 0 "[ . 1 . 2]" 1
118 1 9 ARG QD 1 13 LEU QD 2.800 . 3.800 4.066 3.933 4.212 0.412 20 0 "[ . 1 . 2]" 1
119 1 10 GLN H 1 10 GLN HA 3.000 . 4.000 2.874 2.855 2.903 . 0 0 "[ . 1 . 2]" 1
120 1 10 GLN H 1 10 GLN QB 2.900 . 3.900 3.081 2.708 3.181 . 0 0 "[ . 1 . 2]" 1
121 1 10 GLN H 1 10 GLN QG 2.700 . 3.600 2.815 2.632 3.331 . 0 0 "[ . 1 . 2]" 1
122 1 10 GLN HA 1 10 GLN QB 2.600 . 3.500 2.236 2.193 2.405 . 0 0 "[ . 1 . 2]" 1
123 1 10 GLN HA 1 10 GLN QG 2.700 . 3.400 3.211 2.424 3.482 0.082 5 0 "[ . 1 . 2]" 1
124 1 10 GLN HA 1 11 PHE H 3.000 . 4.000 2.995 2.885 3.108 . 0 0 "[ . 1 . 2]" 1
125 1 10 GLN HA 1 11 PHE HA 3.100 . 4.200 4.351 4.306 4.400 0.200 3 0 "[ . 1 . 2]" 1
126 1 10 GLN HA 1 12 ILE H 3.300 2.100 4.500 4.609 4.525 4.717 0.217 3 0 "[ . 1 . 2]" 1
127 1 10 GLN HA 1 12 ILE MD 2.900 . 4.100 4.546 4.461 4.616 0.516 11 3 "[ . - 1+* . 2]" 1
128 1 10 GLN HA 1 13 LEU H 3.400 2.200 4.600 3.499 3.429 3.614 . 0 0 "[ . 1 . 2]" 1
129 1 10 GLN HA 1 13 LEU HA 3.300 2.100 4.500 4.974 4.904 5.070 0.570 11 7 "[ * . * *1+* .- *]" 1
130 1 10 GLN HA 1 13 LEU QB 3.000 . 4.000 2.570 2.519 2.621 . 0 0 "[ . 1 . 2]" 1
131 1 10 GLN HA 1 13 LEU QD 3.300 2.100 4.500 3.781 3.613 3.847 . 0 0 "[ . 1 . 2]" 1
132 1 10 GLN HA 1 14 GLN QB 3.100 . 4.200 3.508 3.349 4.283 0.083 20 0 "[ . 1 . 2]" 1
133 1 10 GLN QB 1 11 PHE H 2.800 . 3.800 3.937 3.660 4.059 0.259 20 0 "[ . 1 . 2]" 1
134 1 10 GLN QB 1 12 ILE QG 3.000 . 5.900 6.443 6.265 6.526 0.626 4 14 "[** +** * * **- ****]" 1
135 1 10 GLN QB 1 13 LEU QD 2.800 . 4.300 4.630 4.422 4.964 0.664 12 6 "[ . * *1*+ *- 2]" 1
136 1 10 GLN QG 1 11 PHE H 3.200 2.100 3.800 3.863 3.487 4.463 0.663 11 3 "[ . 1+* - 2]" 1
137 1 11 PHE H 1 11 PHE HA 2.900 . 3.900 2.916 2.909 2.926 . 0 0 "[ . 1 . 2]" 1
138 1 11 PHE H 1 11 PHE QB 2.800 . 3.800 2.518 2.501 2.549 . 0 0 "[ . 1 . 2]" 1
139 1 11 PHE H 1 11 PHE QD 3.000 . 4.100 4.030 3.989 4.086 . 0 0 "[ . 1 . 2]" 1
140 1 11 PHE H 1 12 ILE H 2.800 . 3.800 1.930 1.897 1.988 . 0 0 "[ . 1 . 2]" 1
141 1 11 PHE H 1 12 ILE HA 3.400 2.200 4.600 4.459 4.395 4.515 . 0 0 "[ . 1 . 2]" 1
142 1 11 PHE H 1 12 ILE HB 3.200 2.100 4.800 4.988 4.954 5.026 0.226 3 0 "[ . 1 . 2]" 1
143 1 11 PHE H 1 12 ILE MD 3.500 2.300 4.700 3.178 3.137 3.211 . 0 0 "[ . 1 . 2]" 1
144 1 11 PHE H 1 12 ILE MD 3.300 2.100 4.500 3.147 3.108 3.177 . 0 0 "[ . 1 . 2]" 1
145 1 11 PHE H 1 12 ILE QG 3.100 2.100 4.200 3.230 3.190 3.315 . 0 0 "[ . 1 . 2]" 1
146 1 11 PHE H 1 13 LEU H 3.500 2.300 4.700 2.252 2.160 2.293 0.140 20 0 "[ . 1 . 2]" 1
147 1 11 PHE HA 1 11 PHE QB 2.600 . 3.500 2.379 2.364 2.393 . 0 0 "[ . 1 . 2]" 1
148 1 11 PHE HA 1 11 PHE QD 2.800 . 3.800 3.129 3.117 3.140 . 0 0 "[ . 1 . 2]" 1
149 1 11 PHE HA 1 11 PHE QE 3.200 2.100 4.500 4.716 4.690 4.742 0.242 6 0 "[ . 1 . 2]" 1
150 1 11 PHE HA 1 12 ILE H 3.000 . 4.000 3.585 3.578 3.593 . 0 0 "[ . 1 . 2]" 1
151 1 11 PHE HA 1 12 ILE HA 3.000 . 4.200 4.536 4.527 4.556 0.356 5 0 "[ . 1 . 2]" 1
152 1 11 PHE HA 1 12 ILE MD 3.700 2.400 5.000 5.270 5.220 5.313 0.313 19 0 "[ . 1 . 2]" 1
153 1 11 PHE HA 1 12 ILE MD 3.500 2.300 4.700 4.817 4.783 4.851 0.151 5 0 "[ . 1 . 2]" 1
154 1 11 PHE QB 1 11 PHE QD 2.700 . 3.600 2.071 2.060 2.079 . 0 0 "[ . 1 . 2]" 1
155 1 11 PHE QB 1 11 PHE QE 3.200 2.100 4.300 3.877 3.869 3.884 . 0 0 "[ . 1 . 2]" 1
156 1 11 PHE QB 1 12 ILE H 2.900 . 3.900 2.385 2.315 2.480 . 0 0 "[ . 1 . 2]" 1
157 1 11 PHE QB 1 12 ILE HA 3.500 2.300 4.700 4.139 4.091 4.222 . 0 0 "[ . 1 . 2]" 1
158 1 11 PHE QB 1 12 ILE MD 3.400 2.200 4.600 4.017 3.964 4.080 . 0 0 "[ . 1 . 2]" 1
159 1 11 PHE QB 1 12 ILE MD 3.500 2.300 4.700 3.655 3.592 3.728 . 0 0 "[ . 1 . 2]" 1
160 1 11 PHE QB 1 12 ILE QG 3.400 2.200 4.500 2.865 2.797 2.938 . 0 0 "[ . 1 . 2]" 1
161 1 11 PHE QD 1 12 ILE H 3.200 2.100 4.300 2.877 2.836 2.935 . 0 0 "[ . 1 . 2]" 1
162 1 11 PHE QD 1 12 ILE HA 3.400 2.200 5.300 2.607 2.554 2.665 . 0 0 "[ . 1 . 2]" 1
163 1 11 PHE QD 1 12 ILE MD 3.100 . 4.200 4.445 4.398 4.523 0.323 5 0 "[ . 1 . 2]" 1
164 1 11 PHE QD 1 12 ILE MD 3.000 . 4.100 2.650 2.572 2.773 . 0 0 "[ . 1 . 2]" 1
165 1 11 PHE QD 1 12 ILE QG 3.400 2.200 4.000 3.014 2.905 3.127 . 0 0 "[ . 1 . 2]" 1
166 1 11 PHE QD 1 13 LEU QB 3.600 2.300 5.000 5.576 5.524 5.597 0.597 13 20 [**-*********+*******] 1
167 1 11 PHE QD 1 13 LEU QD 3.100 . 4.800 5.324 5.299 5.359 0.559 15 19 "[**************+**- *]" 1
168 1 12 ILE H 1 12 ILE HA 2.800 . 3.800 2.866 2.859 2.872 . 0 0 "[ . 1 . 2]" 1
169 1 12 ILE H 1 12 ILE HB 2.700 . 3.600 3.325 3.309 3.347 . 0 0 "[ . 1 . 2]" 1
170 1 12 ILE H 1 12 ILE MD 3.000 . 4.000 2.370 2.326 2.425 . 0 0 "[ . 1 . 2]" 1
171 1 12 ILE H 1 12 ILE MD 2.900 . 3.900 2.331 2.291 2.380 . 0 0 "[ . 1 . 2]" 1
172 1 12 ILE H 1 12 ILE QG 2.800 . 3.800 1.625 1.607 1.649 0.193 5 0 "[ . 1 . 2]" 1
173 1 12 ILE H 1 13 LEU H 2.800 . 3.800 1.976 1.909 2.053 . 0 0 "[ . 1 . 2]" 1
174 1 12 ILE H 1 13 LEU HA 3.400 2.200 4.600 4.555 4.530 4.590 . 0 0 "[ . 1 . 2]" 1
175 1 12 ILE H 1 13 LEU QB 3.100 . 4.200 3.158 3.120 3.194 . 0 0 "[ . 1 . 2]" 1
176 1 12 ILE HA 1 12 ILE HB 2.700 . 3.600 2.815 2.800 2.824 . 0 0 "[ . 1 . 2]" 1
177 1 12 ILE HA 1 12 ILE MD 2.600 . 3.500 3.710 3.683 3.742 0.242 5 0 "[ . 1 . 2]" 1
178 1 12 ILE HA 1 12 ILE MD 2.500 . 3.400 2.166 2.161 2.178 . 0 0 "[ . 1 . 2]" 1
179 1 12 ILE HA 1 12 ILE QG 2.800 . 3.600 3.162 3.142 3.188 . 0 0 "[ . 1 . 2]" 1
180 1 12 ILE HA 1 13 LEU H 2.800 . 3.800 3.242 3.194 3.268 . 0 0 "[ . 1 . 2]" 1
181 1 12 ILE HA 1 13 LEU HA 3.000 . 4.300 4.480 4.467 4.498 0.198 19 0 "[ . 1 . 2]" 1
182 1 12 ILE HA 1 13 LEU QB 2.900 . 4.400 4.735 4.695 4.763 0.363 19 0 "[ . 1 . 2]" 1
183 1 12 ILE HA 1 13 LEU QD 3.300 2.100 4.500 3.993 3.950 4.019 . 0 0 "[ . 1 . 2]" 1
184 1 12 ILE HA 1 14 GLN H 3.400 2.200 4.600 3.418 3.293 3.458 . 0 0 "[ . 1 . 2]" 1
185 1 12 ILE HA 1 15 ARG QD 3.200 2.100 4.300 2.354 2.271 2.478 . 0 0 "[ . 1 . 2]" 1
186 1 12 ILE HB 1 12 ILE MD 2.600 . 3.500 2.057 2.044 2.068 . 0 0 "[ . 1 . 2]" 1
187 1 12 ILE HB 1 12 ILE QG 2.600 . 3.400 2.459 2.451 2.466 . 0 0 "[ . 1 . 2]" 1
188 1 12 ILE HB 1 13 LEU H 2.700 . 3.600 3.457 3.330 3.616 0.016 3 0 "[ . 1 . 2]" 1
189 1 12 ILE HB 1 13 LEU QB 2.600 . 3.500 4.049 3.994 4.133 0.633 3 19 [**+*.*************-*] 1
190 1 12 ILE HB 1 13 LEU QD 3.000 . 4.000 2.226 2.108 2.362 . 0 0 "[ . 1 . 2]" 1
191 1 12 ILE MD 1 13 LEU H 2.600 . 3.500 2.317 2.220 2.456 . 0 0 "[ . 1 . 2]" 1
192 1 12 ILE MD 1 15 ARG QB 3.000 . 4.000 3.236 3.134 3.304 . 0 0 "[ . 1 . 2]" 1
193 1 12 ILE MD 1 15 ARG QD 3.400 2.200 4.600 2.048 2.004 2.073 0.196 20 0 "[ . 1 . 2]" 1
194 1 12 ILE MD 1 13 LEU H 3.200 2.100 4.300 2.327 2.227 2.470 . 0 0 "[ . 1 . 2]" 1
195 1 12 ILE MD 1 13 LEU HA 3.500 2.300 4.700 3.309 3.275 3.360 . 0 0 "[ . 1 . 2]" 1
196 1 12 ILE MD 1 13 LEU QB 2.800 . 3.800 2.128 2.066 2.190 . 0 0 "[ . 1 . 2]" 1
197 1 12 ILE MD 1 14 GLN HA 3.700 2.400 6.100 6.372 6.333 6.421 0.321 20 0 "[ . 1 . 2]" 1
198 1 12 ILE MD 1 15 ARG QB 3.600 2.300 4.900 4.887 4.842 4.931 0.031 5 0 "[ . 1 . 2]" 1
199 1 12 ILE MD 1 15 ARG QD 3.800 2.500 5.100 4.970 4.931 5.023 . 0 0 "[ . 1 . 2]" 1
200 1 12 ILE QG 1 13 LEU H 3.200 2.100 4.300 3.239 3.135 3.359 . 0 0 "[ . 1 . 2]" 1
201 1 12 ILE QG 1 13 LEU HA 3.500 2.300 4.700 5.007 4.971 5.067 0.367 3 0 "[ . 1 . 2]" 1
202 1 12 ILE QG 1 13 LEU QD 2.800 . 3.800 3.275 3.237 3.303 . 0 0 "[ . 1 . 2]" 1
203 1 13 LEU H 1 13 LEU HA 2.700 . 3.600 2.841 2.829 2.855 . 0 0 "[ . 1 . 2]" 1
204 1 13 LEU H 1 13 LEU QB 2.700 . 3.400 1.854 1.805 1.914 . 0 0 "[ . 1 . 2]" 1
205 1 13 LEU H 1 13 LEU QD 3.000 . 4.000 2.768 2.696 2.850 . 0 0 "[ . 1 . 2]" 1
206 1 13 LEU H 1 14 GLN H 2.800 . 3.800 2.215 2.097 2.383 . 0 0 "[ . 1 . 2]" 1
207 1 13 LEU HA 1 13 LEU QB 2.500 . 3.400 2.529 2.525 2.535 . 0 0 "[ . 1 . 2]" 1
208 1 13 LEU HA 1 13 LEU QD 2.700 . 3.400 2.019 1.922 2.073 . 0 0 "[ . 1 . 2]" 1
209 1 13 LEU QB 1 13 LEU QD 2.300 . 3.100 2.016 1.986 2.048 . 0 0 "[ . 1 . 2]" 1
210 1 13 LEU QB 1 14 GLN H 2.900 . 3.900 3.373 3.340 3.573 . 0 0 "[ . 1 . 2]" 1
211 1 13 LEU QB 1 14 GLN QG 3.000 . 4.000 3.004 2.938 3.129 . 0 0 "[ . 1 . 2]" 1
212 1 13 LEU QD 1 14 GLN H 3.200 2.100 4.000 4.038 3.975 4.081 0.081 3 0 "[ . 1 . 2]" 1
213 1 13 LEU QD 1 14 GLN QG 3.200 2.300 4.300 4.424 4.374 4.499 0.199 5 0 "[ . 1 . 2]" 1
214 1 13 LEU QD 1 15 ARG QB 3.100 . 4.200 4.560 4.493 4.617 0.417 20 0 "[ . 1 . 2]" 1
215 1 13 LEU QD 1 15 ARG QD 3.600 2.300 4.900 5.132 5.040 5.210 0.310 20 0 "[ . 1 . 2]" 1
216 1 14 GLN H 1 14 GLN HA 2.500 . 3.400 2.848 2.736 2.873 . 0 0 "[ . 1 . 2]" 1
217 1 14 GLN H 1 14 GLN QB 2.800 . 3.600 2.877 2.778 3.481 . 0 0 "[ . 1 . 2]" 1
218 1 14 GLN H 1 14 GLN QG 2.800 . 3.800 3.336 2.797 3.410 . 0 0 "[ . 1 . 2]" 1
219 1 14 GLN H 1 15 ARG H 3.000 . 4.000 2.147 1.989 2.204 0.011 20 0 "[ . 1 . 2]" 1
220 1 14 GLN H 1 15 ARG QB 2.900 . 3.900 3.146 2.934 3.198 . 0 0 "[ . 1 . 2]" 1
221 1 14 GLN H 1 15 ARG QG 2.800 . 3.800 3.954 3.894 4.050 0.250 19 0 "[ . 1 . 2]" 1
222 1 14 GLN HA 1 14 GLN QB 2.500 . 3.400 2.423 2.224 2.445 . 0 0 "[ . 1 . 2]" 1
223 1 14 GLN HA 1 14 GLN QG 2.600 . 3.500 2.571 2.447 3.348 . 0 0 "[ . 1 . 2]" 1
224 1 14 GLN HA 1 15 ARG H 2.800 . 3.800 2.672 2.580 2.772 . 0 0 "[ . 1 . 2]" 1
225 1 14 GLN HA 1 15 ARG QB 2.900 . 4.100 4.515 4.432 4.585 0.485 2 0 "[ . 1 . 2]" 1
226 1 14 GLN HA 1 16 LYS H 3.400 2.200 4.600 4.711 4.609 4.780 0.180 4 0 "[ . 1 . 2]" 1
227 1 14 GLN QB 1 15 ARG H 3.000 . 4.100 3.891 3.831 4.020 . 0 0 "[ . 1 . 2]" 1
228 1 14 GLN QB 1 15 ARG HA 3.100 2.200 4.200 4.275 4.234 4.509 0.309 20 0 "[ . 1 . 2]" 1
229 1 14 GLN QG 1 15 ARG H 3.200 2.100 4.300 4.478 4.127 4.606 0.306 15 0 "[ . 1 . 2]" 1
230 1 15 ARG H 1 15 ARG HA 2.500 . 3.400 2.874 2.866 2.880 . 0 0 "[ . 1 . 2]" 1
231 1 15 ARG H 1 15 ARG QB 2.800 . 3.600 2.076 2.030 2.100 . 0 0 "[ . 1 . 2]" 1
232 1 15 ARG H 1 15 ARG QD 3.400 2.200 4.600 4.398 4.299 4.431 . 0 0 "[ . 1 . 2]" 1
233 1 15 ARG H 1 15 ARG QG 2.800 . 3.800 3.664 3.573 3.733 . 0 0 "[ . 1 . 2]" 1
234 1 15 ARG H 1 16 LYS H 3.100 . 4.200 4.066 4.025 4.091 . 0 0 "[ . 1 . 2]" 1
235 1 15 ARG HA 1 15 ARG QB 2.600 . 3.500 2.573 2.567 2.580 . 0 0 "[ . 1 . 2]" 1
236 1 15 ARG HA 1 15 ARG QD 2.800 . 3.800 4.049 4.034 4.065 0.265 17 0 "[ . 1 . 2]" 1
237 1 15 ARG HA 1 15 ARG QG 2.600 . 3.500 2.227 2.211 2.248 . 0 0 "[ . 1 . 2]" 1
238 1 15 ARG HA 1 16 LYS H 2.500 . 3.400 2.294 2.263 2.345 . 0 0 "[ . 1 . 2]" 1
239 1 15 ARG QB 1 15 ARG QD 2.700 . 3.600 2.236 2.172 2.280 . 0 0 "[ . 1 . 2]" 1
240 1 15 ARG QD 1 15 ARG HE 3.300 2.100 4.500 2.547 2.279 2.563 . 0 0 "[ . 1 . 2]" 1
241 1 15 ARG QG 1 16 LYS H 3.100 . 4.200 3.900 3.828 4.033 . 0 0 "[ . 1 . 2]" 1
242 1 15 ARG QG 1 17 LYS H 2.300 . 3.100 3.304 3.217 3.368 0.268 3 0 "[ . 1 . 2]" 1
243 1 16 LYS H 1 16 LYS HA 2.500 . 3.400 2.834 2.786 2.927 . 0 0 "[ . 1 . 2]" 1
244 1 16 LYS H 1 16 LYS QB 2.800 . 3.500 2.431 2.263 2.643 . 0 0 "[ . 1 . 2]" 1
245 1 16 LYS H 1 16 LYS QG 3.000 . 4.000 2.703 2.039 4.060 0.060 20 0 "[ . 1 . 2]" 1
246 1 16 LYS H 1 17 LYS H 3.100 . 4.200 2.574 2.189 3.297 . 0 0 "[ . 1 . 2]" 1
247 1 16 LYS HA 1 16 LYS QB 2.400 . 3.200 2.404 2.213 2.463 . 0 0 "[ . 1 . 2]" 1
248 1 16 LYS HA 1 16 LYS QG 2.700 . 3.600 2.567 2.339 3.372 . 0 0 "[ . 1 . 2]" 1
249 1 16 LYS HA 1 17 LYS H 2.500 . 3.400 3.407 2.581 3.576 0.176 7 0 "[ . 1 . 2]" 1
250 1 16 LYS HA 1 17 LYS QD 2.800 . 3.800 3.971 3.849 4.137 0.337 19 0 "[ . 1 . 2]" 1
251 1 16 LYS QB 1 17 LYS H 3.000 . 4.000 3.057 2.635 4.065 0.065 19 0 "[ . 1 . 2]" 1
252 1 16 LYS QG 1 17 LYS H 2.900 . 3.900 3.971 2.586 4.243 0.343 11 0 "[ . 1 . 2]" 1
253 1 17 LYS H 1 17 LYS HA 2.800 . 3.800 2.641 2.214 2.941 . 0 0 "[ . 1 . 2]" 1
254 1 17 LYS H 1 17 LYS QB 3.000 . 3.500 3.040 2.516 3.493 . 0 0 "[ . 1 . 2]" 1
255 1 17 LYS H 1 17 LYS QG 3.200 2.100 4.300 3.310 2.200 4.238 . 0 0 "[ . 1 . 2]" 1
256 1 17 LYS HA 1 17 LYS QG 3.100 . 4.200 2.595 2.129 3.439 . 0 0 "[ . 1 . 2]" 1
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