Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
497742 | 2l64 RC | 17297 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2l64
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 266
_Distance_constraint_stats_list.Viol_count 728
_Distance_constraint_stats_list.Viol_total 3715.952
_Distance_constraint_stats_list.Viol_max 2.178
_Distance_constraint_stats_list.Viol_rms 0.3528
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1397
_Distance_constraint_stats_list.Viol_average_violations_only 0.5104
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 HIS 0.000 0.000 . 0 "[ . 1]"
1 2 ALA 13.627 1.617 10 6 "[-** . * *+]"
1 3 ASP 6.049 0.993 10 2 "[ . - +]"
1 4 GLY 10.022 1.617 10 7 "[-** . ***+]"
1 5 SER 0.587 0.163 4 0 "[ . 1]"
1 6 PHE 31.835 2.167 4 10 [***+***-**]
1 7 SER 4.654 0.300 4 0 "[ . 1]"
1 8 ASP 31.620 2.167 4 10 [***+-*****]
1 9 GLU 2.857 0.354 10 0 "[ . 1]"
1 10 MET 13.445 0.815 3 7 "[* + * *-**]"
1 11 ASN 25.821 1.956 10 10 [*****-***+]
1 12 THR 3.062 0.234 3 0 "[ . 1]"
1 13 ILE 8.096 0.673 1 1 "[+ . 1]"
1 14 LEU 3.988 0.385 1 0 "[ . 1]"
1 15 ASP 19.495 1.956 10 10 [*****-***+]
1 16 ASN 7.047 0.673 1 1 "[+ . 1]"
1 17 LEU 7.090 0.570 7 1 "[ . + 1]"
1 18 ALA 0.000 0.000 . 0 "[ . 1]"
1 19 ALA 0.530 0.296 5 0 "[ . 1]"
1 20 ARG 18.355 1.160 1 8 "[+*-*** **1]"
1 21 ASP 13.690 1.322 10 10 [-********+]
1 22 PHE 20.150 2.055 1 10 [+*****-***]
1 23 ILE 62.732 2.178 5 10 [*-**+*****]
1 24 ASN 71.553 2.178 5 10 [**-*+*****]
1 25 TRP 96.482 1.987 5 10 [**-*+*****]
1 26 LEU 32.236 2.055 1 10 [+****-****]
1 27 ILE 40.107 1.823 1 10 [+******-**]
1 28 GLN 27.590 2.046 7 9 "[ ****-+***]"
1 29 THR 8.437 0.821 10 6 "[ * *** -+]"
1 30 LYS 7.296 1.076 3 9 "[*-+**** **]"
1 31 ILE 55.654 2.046 7 10 [****-*+***]
1 32 THR 27.174 1.076 3 10 [**+-******]
1 33 ASP 15.801 1.058 8 6 "[* -.**+*1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 HIS HA 1 2 ALA H . . 2.650 2.494 2.345 2.634 . 0 0 "[ . 1]" 1
2 1 1 HIS QB 1 2 ALA H . . 4.710 2.730 2.413 3.749 . 0 0 "[ . 1]" 1
3 1 2 ALA H 1 2 ALA MB . . 3.420 2.685 2.308 2.975 . 0 0 "[ . 1]" 1
4 1 2 ALA H 1 3 ASP H . . 3.860 2.989 2.332 4.484 0.624 10 1 "[ . +]" 1
5 1 2 ALA HA 1 3 ASP H . . 3.670 3.034 2.390 3.715 0.045 8 0 "[ . 1]" 1
6 1 2 ALA MB 1 3 ASP H . . 3.420 3.090 2.276 3.848 0.428 9 0 "[ . 1]" 1
7 1 2 ALA MB 1 4 GLY H . . 3.420 4.117 2.915 5.037 1.617 10 6 "[-** . * *+]" 1
8 1 2 ALA MB 1 6 PHE QE . . 8.560 7.617 4.385 10.059 1.499 9 2 "[ . - +1]" 1
9 1 3 ASP H 1 3 ASP QB . . 3.210 2.874 2.479 3.339 0.129 10 0 "[ . 1]" 1
10 1 3 ASP H 1 4 GLY H . . 3.270 2.965 2.519 4.263 0.993 10 1 "[ . +]" 1
11 1 3 ASP HA 1 4 GLY H . . 4.760 3.431 2.327 3.711 . 0 0 "[ . 1]" 1
12 1 3 ASP QB 1 4 GLY H . . 3.520 2.796 2.310 4.058 0.538 8 1 "[ . + 1]" 1
13 1 3 ASP QB 1 6 PHE QD . . 7.630 5.853 2.392 8.130 0.500 8 1 "[ . + 1]" 1
14 1 4 GLY H 1 5 SER H . . 2.740 2.597 2.376 2.903 0.163 4 0 "[ . 1]" 1
15 1 4 GLY QA 1 5 SER H . . 3.530 2.762 2.546 3.074 . 0 0 "[ . 1]" 1
16 1 4 GLY QA 1 6 PHE H . . 5.230 3.833 3.190 4.742 . 0 0 "[ . 1]" 1
17 1 4 GLY QA 1 6 PHE QD . . 8.320 4.355 2.766 6.297 . 0 0 "[ . 1]" 1
18 1 5 SER H 1 5 SER QB . . 3.750 3.034 2.749 3.333 . 0 0 "[ . 1]" 1
19 1 5 SER H 1 6 PHE H . . 3.360 2.818 2.491 3.281 . 0 0 "[ . 1]" 1
20 1 5 SER HA 1 6 PHE H . . 2.800 2.753 2.494 2.881 0.081 2 0 "[ . 1]" 1
21 1 5 SER HA 1 8 ASP H . . 4.200 3.805 3.624 3.915 . 0 0 "[ . 1]" 1
22 1 5 SER QB 1 6 PHE H . . 4.150 4.046 3.995 4.136 . 0 0 "[ . 1]" 1
23 1 5 SER QB 1 6 PHE QD . . 8.510 5.955 5.507 6.584 . 0 0 "[ . 1]" 1
24 1 6 PHE H 1 6 PHE QB . . 3.280 2.465 2.241 2.823 . 0 0 "[ . 1]" 1
25 1 6 PHE H 1 7 SER H . . 3.210 2.573 2.374 2.895 . 0 0 "[ . 1]" 1
26 1 6 PHE HA 1 6 PHE QE . . 6.270 5.044 4.310 5.683 . 0 0 "[ . 1]" 1
27 1 6 PHE HA 1 7 SER H . . 3.760 3.658 3.650 3.676 . 0 0 "[ . 1]" 1
28 1 6 PHE HA 1 9 GLU H . . 4.200 3.469 3.281 3.660 . 0 0 "[ . 1]" 1
29 1 6 PHE QB 1 7 SER H . . 3.780 3.134 2.535 3.656 . 0 0 "[ . 1]" 1
30 1 6 PHE QB 1 9 GLU H . . 5.260 4.942 4.685 5.239 . 0 0 "[ . 1]" 1
31 1 6 PHE QD 1 7 SER H . . 6.360 3.689 3.018 4.499 . 0 0 "[ . 1]" 1
32 1 6 PHE QD 1 7 SER HA . . 7.600 3.456 2.755 4.573 . 0 0 "[ . 1]" 1
33 1 6 PHE QD 1 8 ASP HA . . 5.020 7.022 6.835 7.187 2.167 4 10 [*-*+******] 1
34 1 6 PHE QD 1 9 GLU HA . . 7.630 6.622 5.368 7.434 . 0 0 "[ . 1]" 1
35 1 6 PHE QD 1 9 GLU QB . . 8.510 4.422 2.562 6.279 . 0 0 "[ . 1]" 1
36 1 6 PHE QD 1 9 GLU QG . . 8.510 5.585 4.122 7.175 . 0 0 "[ . 1]" 1
37 1 6 PHE QD 1 10 MET H . . 7.070 3.631 2.889 4.262 . 0 0 "[ . 1]" 1
38 1 6 PHE QD 1 10 MET HA . . 7.100 4.666 4.070 5.299 . 0 0 "[ . 1]" 1
39 1 6 PHE QD 1 10 MET QB . . 5.020 2.663 2.324 4.200 . 0 0 "[ . 1]" 1
40 1 6 PHE QD 1 10 MET ME . . 6.970 4.302 2.451 5.547 . 0 0 "[ . 1]" 1
41 1 6 PHE QD 1 10 MET QG . . 7.360 3.938 2.342 4.318 . 0 0 "[ . 1]" 1
42 1 6 PHE QE 1 7 SER HA . . 6.800 4.819 3.254 6.739 . 0 0 "[ . 1]" 1
43 1 6 PHE QE 1 8 ASP HA . . 7.630 8.342 7.765 8.963 1.333 4 6 "[ *+-* **]" 1
44 1 6 PHE QE 1 10 MET QB . . 5.800 3.959 3.237 5.527 . 0 0 "[ . 1]" 1
45 1 6 PHE QE 1 10 MET QG . . 8.510 4.443 3.554 5.283 . 0 0 "[ . 1]" 1
46 1 7 SER H 1 7 SER HA . . 2.650 2.723 2.679 2.747 0.097 8 0 "[ . 1]" 1
47 1 7 SER H 1 7 SER HB2 . . 2.490 2.537 2.503 2.555 0.065 3 0 "[ . 1]" 1
48 1 7 SER H 1 7 SER HB3 . . 2.400 2.665 2.642 2.700 0.300 4 0 "[ . 1]" 1
49 1 7 SER H 1 8 ASP H . . 3.890 3.110 3.041 3.248 . 0 0 "[ . 1]" 1
50 1 7 SER HA 1 8 ASP H . . 3.860 3.680 3.668 3.703 . 0 0 "[ . 1]" 1
51 1 7 SER HA 1 10 MET H . . 3.520 3.315 3.189 3.462 . 0 0 "[ . 1]" 1
52 1 7 SER HB2 1 8 ASP H . . 3.890 3.971 3.936 3.989 0.099 2 0 "[ . 1]" 1
53 1 7 SER HB3 1 8 ASP H . . 3.580 2.573 2.497 2.622 . 0 0 "[ . 1]" 1
54 1 8 ASP H 1 8 ASP QB . . 3.650 2.411 2.313 2.560 . 0 0 "[ . 1]" 1
55 1 8 ASP H 1 10 MET H . . 3.760 4.127 3.942 4.411 0.651 10 1 "[ . +]" 1
56 1 8 ASP HA 1 9 GLU H . . 4.070 3.671 3.654 3.696 . 0 0 "[ . 1]" 1
57 1 8 ASP HA 1 11 ASN H . . 3.760 3.579 3.432 3.716 . 0 0 "[ . 1]" 1
58 1 8 ASP QB 1 9 GLU H . . 3.720 2.481 2.401 2.561 . 0 0 "[ . 1]" 1
59 1 9 GLU H 1 9 GLU QG . . 4.210 3.252 2.349 4.143 . 0 0 "[ . 1]" 1
60 1 9 GLU HA 1 10 MET H . . 3.330 3.616 3.536 3.684 0.354 10 0 "[ . 1]" 1
61 1 9 GLU HA 1 12 THR H . . 3.760 3.270 3.100 3.628 . 0 0 "[ . 1]" 1
62 1 9 GLU QB 1 10 MET H . . 4.430 2.962 2.589 3.651 . 0 0 "[ . 1]" 1
63 1 9 GLU QB 1 11 ASN H . . 5.170 4.813 4.615 5.059 . 0 0 "[ . 1]" 1
64 1 9 GLU QG 1 10 MET H . . 6.200 4.146 2.415 4.782 . 0 0 "[ . 1]" 1
65 1 9 GLU QG 1 11 ASN H . . 6.380 5.484 4.655 6.062 . 0 0 "[ . 1]" 1
66 1 10 MET H 1 10 MET QB . . 2.550 2.277 2.232 2.527 . 0 0 "[ . 1]" 1
67 1 10 MET H 1 10 MET ME . . 5.090 5.362 4.415 5.905 0.815 3 6 "[* + * *-*1]" 1
68 1 10 MET H 1 11 ASN H . . 3.170 2.753 2.474 2.901 . 0 0 "[ . 1]" 1
69 1 10 MET HA 1 11 ASN QD . . 5.500 5.132 4.751 5.353 . 0 0 "[ . 1]" 1
70 1 10 MET HA 1 13 ILE H . . 3.890 3.935 3.719 4.156 0.266 5 0 "[ . 1]" 1
71 1 10 MET QB 1 11 ASN H . . 3.520 2.993 2.850 3.179 . 0 0 "[ . 1]" 1
72 1 10 MET ME 1 11 ASN H . . 5.960 5.953 5.179 6.433 0.473 9 0 "[ . 1]" 1
73 1 10 MET QG 1 11 ASN H . . 6.380 4.319 4.021 4.720 . 0 0 "[ . 1]" 1
74 1 11 ASN H 1 11 ASN HB2 . . 3.640 2.643 2.413 2.682 . 0 0 "[ . 1]" 1
75 1 11 ASN H 1 11 ASN HB3 . . 3.330 3.673 3.643 3.693 0.363 5 0 "[ . 1]" 1
76 1 11 ASN H 1 12 THR H . . 3.300 2.489 2.430 2.544 . 0 0 "[ . 1]" 1
77 1 11 ASN HA 1 12 THR H . . 3.450 3.677 3.663 3.684 0.234 3 0 "[ . 1]" 1
78 1 11 ASN HA 1 14 LEU H . . 4.040 3.411 3.301 3.486 . 0 0 "[ . 1]" 1
79 1 11 ASN HB2 1 12 THR H . . 3.980 2.769 2.687 3.045 . 0 0 "[ . 1]" 1
80 1 11 ASN HB3 1 11 ASN QD . . 3.270 2.870 2.773 3.472 0.202 10 0 "[ . 1]" 1
81 1 11 ASN HB3 1 12 THR H . . 4.010 3.970 3.732 4.089 0.079 2 0 "[ . 1]" 1
82 1 11 ASN QD 1 15 ASP QB . . 4.320 6.140 6.040 6.276 1.956 10 10 [*****-***+] 1
83 1 12 THR H 1 12 THR HB . . 3.920 3.672 3.652 3.693 . 0 0 "[ . 1]" 1
84 1 12 THR H 1 12 THR MG . . 3.760 2.381 2.345 2.444 . 0 0 "[ . 1]" 1
85 1 12 THR H 1 13 ILE H . . 3.700 2.798 2.695 2.847 . 0 0 "[ . 1]" 1
86 1 12 THR HA 1 13 ILE H . . 3.890 3.668 3.647 3.681 . 0 0 "[ . 1]" 1
87 1 12 THR HA 1 15 ASP H . . 3.670 3.349 3.218 3.535 . 0 0 "[ . 1]" 1
88 1 12 THR HA 1 16 ASN H . . 4.660 3.216 2.991 3.346 . 0 0 "[ . 1]" 1
89 1 12 THR HB 1 13 ILE H . . 4.040 3.733 3.640 3.851 . 0 0 "[ . 1]" 1
90 1 12 THR HB 1 16 ASN H . . 4.260 4.154 4.000 4.273 0.013 2 0 "[ . 1]" 1
91 1 12 THR HB 1 16 ASN QD . . 4.320 3.955 3.871 4.014 . 0 0 "[ . 1]" 1
92 1 12 THR MG 1 16 ASN H . . 5.190 4.783 4.665 4.896 . 0 0 "[ . 1]" 1
93 1 12 THR MG 1 16 ASN QD . . 4.530 4.587 4.415 4.727 0.197 6 0 "[ . 1]" 1
94 1 13 ILE H 1 13 ILE HB . . 3.610 3.759 3.750 3.770 0.160 1 0 "[ . 1]" 1
95 1 13 ILE H 1 13 ILE MD . . 5.000 3.854 3.635 3.933 . 0 0 "[ . 1]" 1
96 1 13 ILE H 1 13 ILE QG . . 3.550 2.320 2.263 2.387 . 0 0 "[ . 1]" 1
97 1 13 ILE H 1 13 ILE MG . . 3.640 2.346 2.306 2.386 . 0 0 "[ . 1]" 1
98 1 13 ILE H 1 14 LEU H . . 3.140 2.893 2.816 2.951 . 0 0 "[ . 1]" 1
99 1 13 ILE HA 1 16 ASN H . . 3.950 3.984 3.840 4.148 0.198 10 0 "[ . 1]" 1
100 1 13 ILE HB 1 14 LEU H . . 3.830 4.038 3.927 4.215 0.385 1 0 "[ . 1]" 1
101 1 13 ILE HB 1 17 LEU H . . 4.510 4.567 4.444 4.712 0.202 7 0 "[ . 1]" 1
102 1 13 ILE MD 1 14 LEU H . . 5.560 3.248 2.506 4.081 . 0 0 "[ . 1]" 1
103 1 13 ILE QG 1 14 LEU H . . 4.570 2.518 2.338 3.178 . 0 0 "[ . 1]" 1
104 1 13 ILE QG 1 16 ASN H . . 5.500 5.734 5.468 6.173 0.673 1 1 "[+ . 1]" 1
105 1 14 LEU H 1 14 LEU MD1 . . 4.260 3.964 2.940 4.391 0.131 10 0 "[ . 1]" 1
106 1 14 LEU H 1 14 LEU HG . . 4.910 4.276 2.548 4.695 . 0 0 "[ . 1]" 1
107 1 14 LEU H 1 15 ASP H . . 3.300 2.600 2.486 2.711 . 0 0 "[ . 1]" 1
108 1 14 LEU H 1 16 ASN H . . 4.140 4.112 3.975 4.293 0.153 7 0 "[ . 1]" 1
109 1 14 LEU HA 1 15 ASP H . . 3.580 3.682 3.651 3.703 0.123 8 0 "[ . 1]" 1
110 1 14 LEU HA 1 17 LEU H . . 3.860 3.834 3.600 4.002 0.142 10 0 "[ . 1]" 1
111 1 14 LEU QB 1 15 ASP H . . 5.020 2.680 2.441 3.719 . 0 0 "[ . 1]" 1
112 1 14 LEU HG 1 15 ASP H . . 5.500 4.656 2.440 5.187 . 0 0 "[ . 1]" 1
113 1 15 ASP H 1 15 ASP HA . . 2.830 2.824 2.791 2.902 0.072 2 0 "[ . 1]" 1
114 1 15 ASP H 1 15 ASP QB . . 2.770 2.298 2.287 2.311 . 0 0 "[ . 1]" 1
115 1 15 ASP H 1 16 ASN H . . 3.300 2.855 2.610 2.967 . 0 0 "[ . 1]" 1
116 1 15 ASP HA 1 16 ASN H . . 4.720 3.643 3.626 3.651 . 0 0 "[ . 1]" 1
117 1 15 ASP HA 1 19 ALA H . . 4.110 4.079 3.941 4.209 0.099 5 0 "[ . 1]" 1
118 1 16 ASN H 1 16 ASN HB2 . . 2.930 2.505 2.472 2.523 . 0 0 "[ . 1]" 1
119 1 16 ASN H 1 16 ASN HB3 . . 2.830 2.616 2.593 2.648 . 0 0 "[ . 1]" 1
120 1 16 ASN H 1 16 ASN QD . . 4.320 4.628 4.601 4.638 0.318 1 0 "[ . 1]" 1
121 1 16 ASN HA 1 17 LEU H . . 4.010 3.671 3.625 3.689 . 0 0 "[ . 1]" 1
122 1 16 ASN HA 1 19 ALA H . . 5.100 4.852 4.752 5.008 . 0 0 "[ . 1]" 1
123 1 16 ASN HB2 1 16 ASN QD . . 3.270 2.405 2.373 2.451 . 0 0 "[ . 1]" 1
124 1 16 ASN HB3 1 16 ASN QD . . 3.360 2.812 2.718 2.860 . 0 0 "[ . 1]" 1
125 1 17 LEU H 1 17 LEU HB2 . . 3.240 2.466 2.397 2.669 . 0 0 "[ . 1]" 1
126 1 17 LEU H 1 17 LEU HB3 . . 3.240 3.043 2.940 3.157 . 0 0 "[ . 1]" 1
127 1 17 LEU H 1 17 LEU MD1 . . 4.040 4.422 4.355 4.610 0.570 7 1 "[ . + 1]" 1
128 1 17 LEU H 1 17 LEU HG . . 4.110 4.348 4.223 4.499 0.389 7 0 "[ . 1]" 1
129 1 17 LEU HA 1 20 ARG H . . 4.480 4.287 3.912 4.452 . 0 0 "[ . 1]" 1
130 1 18 ALA H 1 18 ALA HA . . 2.990 2.892 2.878 2.946 . 0 0 "[ . 1]" 1
131 1 18 ALA H 1 18 ALA MB . . 3.570 2.956 2.857 2.983 . 0 0 "[ . 1]" 1
132 1 18 ALA H 1 19 ALA H . . 3.790 2.373 2.352 2.404 . 0 0 "[ . 1]" 1
133 1 18 ALA H 1 20 ARG H . . 4.600 2.601 2.424 2.752 . 0 0 "[ . 1]" 1
134 1 18 ALA HA 1 19 ALA H . . 4.350 3.707 3.700 3.713 . 0 0 "[ . 1]" 1
135 1 18 ALA HA 1 21 ASP H . . 4.010 3.248 2.992 3.567 . 0 0 "[ . 1]" 1
136 1 18 ALA MB 1 19 ALA H . . 5.060 2.392 2.370 2.437 . 0 0 "[ . 1]" 1
137 1 18 ALA MB 1 20 ARG H . . 5.710 4.433 4.198 4.545 . 0 0 "[ . 1]" 1
138 1 19 ALA H 1 20 ARG H . . 3.270 2.884 2.769 2.978 . 0 0 "[ . 1]" 1
139 1 19 ALA HA 1 20 ARG H . . 3.890 3.651 3.432 3.687 . 0 0 "[ . 1]" 1
140 1 19 ALA HA 1 22 PHE H . . 5.500 4.995 3.487 5.540 0.040 10 0 "[ . 1]" 1
141 1 19 ALA MB 1 20 ARG H . . 6.050 2.665 2.483 3.479 . 0 0 "[ . 1]" 1
142 1 19 ALA MB 1 24 ASN QD . . 5.340 4.354 3.367 5.636 0.296 5 0 "[ . 1]" 1
143 1 20 ARG H 1 20 ARG QB . . 3.110 2.516 2.306 2.693 . 0 0 "[ . 1]" 1
144 1 20 ARG H 1 20 ARG QD . . 5.170 4.122 2.755 4.559 . 0 0 "[ . 1]" 1
145 1 20 ARG H 1 21 ASP H . . 3.520 2.906 2.284 3.206 . 0 0 "[ . 1]" 1
146 1 20 ARG HA 1 24 ASN H . . 4.200 4.759 4.266 5.186 0.986 9 6 "[ *-*.* *+1]" 1
147 1 20 ARG QB 1 21 ASP H . . 3.270 3.625 2.631 4.032 0.762 4 5 "[ -*+* * 1]" 1
148 1 20 ARG QB 1 24 ASN QD . . 4.290 4.115 2.825 5.296 1.006 4 2 "[ -+. 1]" 1
149 1 20 ARG QB 1 25 TRP HE3 . . 5.500 6.098 5.531 6.660 1.160 1 5 "[+* * *-1]" 1
150 1 20 ARG QG 1 21 ASP H . . 5.610 4.301 2.452 4.729 . 0 0 "[ . 1]" 1
151 1 21 ASP H 1 21 ASP QB . . 3.330 2.688 2.311 2.901 . 0 0 "[ . 1]" 1
152 1 21 ASP HA 1 24 ASN H . . 5.220 4.836 3.516 5.588 0.368 9 0 "[ . 1]" 1
153 1 21 ASP HA 1 25 TRP H . . 4.790 4.071 3.083 5.828 1.038 7 2 "[ . + -]" 1
154 1 21 ASP QB 1 24 ASN QD . . 4.480 5.052 3.984 5.802 1.322 10 7 "[- **.** *+]" 1
155 1 22 PHE HA 1 23 ILE H . . 5.410 2.961 2.308 3.723 . 0 0 "[ . 1]" 1
156 1 22 PHE HA 1 24 ASN QD . . 5.500 4.614 3.923 5.186 . 0 0 "[ . 1]" 1
157 1 22 PHE HA 1 25 TRP HE3 . . 5.500 3.358 2.507 3.809 . 0 0 "[ . 1]" 1
158 1 22 PHE HA 1 26 LEU H . . 5.500 5.283 4.760 5.781 0.281 5 0 "[ . 1]" 1
159 1 22 PHE QB 1 23 ILE H . . 4.270 3.341 2.369 4.145 . 0 0 "[ . 1]" 1
160 1 22 PHE QE 1 23 ILE MD . . 6.110 5.479 3.483 7.821 1.711 1 2 "[+ . - 1]" 1
161 1 22 PHE QE 1 23 ILE QG . . 6.670 5.248 3.011 6.652 . 0 0 "[ . 1]" 1
162 1 22 PHE QE 1 23 ILE MG . . 7.160 5.948 4.217 8.318 1.158 9 1 "[ . +1]" 1
163 1 22 PHE QE 1 25 TRP HE3 . . 7.200 6.977 5.890 7.597 0.397 5 0 "[ . 1]" 1
164 1 22 PHE QE 1 25 TRP HZ3 . . 5.960 5.378 4.778 5.931 . 0 0 "[ . 1]" 1
165 1 22 PHE QE 1 26 LEU HG . . 7.630 9.024 7.603 9.685 2.055 1 9 "[+****-** *]" 1
166 1 23 ILE H 1 23 ILE HB . . 3.610 3.794 3.663 3.904 0.294 5 0 "[ . 1]" 1
167 1 23 ILE H 1 23 ILE MD . . 4.720 2.991 2.319 4.408 . 0 0 "[ . 1]" 1
168 1 23 ILE H 1 23 ILE MG . . 4.350 3.847 3.056 4.091 . 0 0 "[ . 1]" 1
169 1 23 ILE H 1 24 ASN H . . 4.040 2.612 2.238 2.842 . 0 0 "[ . 1]" 1
170 1 23 ILE HA 1 24 ASN H . . 3.580 3.144 2.716 3.707 0.127 5 0 "[ . 1]" 1
171 1 23 ILE HA 1 24 ASN QD . . 4.660 4.403 4.110 4.806 0.146 5 0 "[ . 1]" 1
172 1 23 ILE HA 1 26 LEU H . . 5.500 4.086 3.016 5.108 . 0 0 "[ . 1]" 1
173 1 23 ILE HB 1 24 ASN QD . . 5.500 3.901 2.899 5.449 . 0 0 "[ . 1]" 1
174 1 23 ILE HB 1 25 TRP HE3 . . 4.910 6.111 5.707 6.479 1.569 7 10 [*-****+***] 1
175 1 23 ILE MD 1 24 ASN H . . 6.520 4.035 2.343 4.693 . 0 0 "[ . 1]" 1
176 1 23 ILE MD 1 24 ASN QD . . 3.420 4.241 2.238 5.598 2.178 5 7 "[ -**+* **]" 1
177 1 23 ILE MD 1 25 TRP HE3 . . 4.630 5.674 4.866 6.617 1.987 5 8 "[****+** -1]" 1
178 1 23 ILE MD 1 25 TRP HZ3 . . 5.870 5.410 4.225 6.779 0.909 7 4 "[*- * + 1]" 1
179 1 23 ILE MD 1 27 ILE H . . 6.520 5.981 4.684 6.849 0.329 9 0 "[ . 1]" 1
180 1 23 ILE QG 1 24 ASN QD . . 4.260 3.906 2.977 4.327 0.067 6 0 "[ . 1]" 1
181 1 23 ILE MG 1 24 ASN H . . 6.330 4.330 3.867 4.483 . 0 0 "[ . 1]" 1
182 1 23 ILE MG 1 24 ASN QD . . 4.940 4.469 3.865 5.655 0.715 5 1 "[ + 1]" 1
183 1 23 ILE MG 1 25 TRP HE3 . . 4.530 5.709 4.951 6.349 1.819 4 9 "[ -*+******]" 1
184 1 23 ILE MG 1 25 TRP HZ3 . . 5.150 5.467 4.301 6.554 1.404 10 5 "[ **.* -+]" 1
185 1 23 ILE MG 1 27 ILE H . . 6.330 5.177 4.283 6.391 0.061 9 0 "[ . 1]" 1
186 1 24 ASN H 1 24 ASN QD . . 2.590 2.769 2.502 3.170 0.580 4 2 "[ -+. 1]" 1
187 1 24 ASN HA 1 24 ASN QD . . 3.140 3.792 3.685 3.931 0.791 5 10 [****+***-*] 1
188 1 24 ASN HA 1 25 TRP H . . 3.670 3.399 2.639 3.708 0.038 6 0 "[ . 1]" 1
189 1 24 ASN HA 1 27 ILE H . . 4.660 3.896 3.293 4.966 0.306 1 0 "[ . 1]" 1
190 1 24 ASN QB 1 25 TRP H . . 4.610 3.028 2.293 3.988 . 0 0 "[ . 1]" 1
191 1 24 ASN QD 1 25 TRP H . . 3.890 3.501 2.183 4.956 1.066 10 3 "[* . - +]" 1
192 1 24 ASN QD 1 25 TRP HA . . 5.280 5.553 4.080 6.461 1.181 10 5 "[* -*. * +]" 1
193 1 24 ASN QD 1 25 TRP HE3 . . 4.850 4.043 3.237 4.651 . 0 0 "[ . 1]" 1
194 1 24 ASN QD 1 25 TRP HZ3 . . 4.880 5.564 5.004 6.070 1.190 1 7 "[+ **.*- **]" 1
195 1 24 ASN QD 1 26 LEU H . . 4.910 5.101 3.754 6.334 1.424 1 2 "[+ . -]" 1
196 1 24 ASN QD 1 27 ILE MG . . 3.420 4.964 4.663 5.243 1.823 1 10 [+****-****] 1
197 1 25 TRP H 1 26 LEU H . . 3.830 2.635 2.258 3.207 . 0 0 "[ . 1]" 1
198 1 25 TRP HA 1 26 LEU H . . 3.580 3.599 3.514 3.669 0.089 1 0 "[ . 1]" 1
199 1 25 TRP HA 1 27 ILE H . . 4.170 4.333 3.815 5.101 0.931 6 1 "[ .+ 1]" 1
200 1 25 TRP HA 1 28 GLN H . . 5.500 4.702 4.360 4.988 . 0 0 "[ . 1]" 1
201 1 25 TRP QB 1 26 LEU H . . 4.610 3.537 3.065 3.842 . 0 0 "[ . 1]" 1
202 1 25 TRP HE3 1 26 LEU QB . . 6.380 3.305 3.026 4.007 . 0 0 "[ . 1]" 1
203 1 25 TRP HE3 1 27 ILE MG . . 5.740 5.541 4.874 6.140 0.400 3 0 "[ . 1]" 1
204 1 25 TRP HZ3 1 26 LEU HA . . 4.720 5.578 4.945 6.115 1.395 9 9 "[*****-* +*]" 1
205 1 25 TRP HZ3 1 26 LEU QD . . 6.520 3.552 3.193 4.428 . 0 0 "[ . 1]" 1
206 1 25 TRP HZ3 1 26 LEU HG . . 5.500 5.473 5.107 5.891 0.391 5 0 "[ . 1]" 1
207 1 25 TRP HZ3 1 27 ILE MG . . 6.520 6.144 4.968 7.257 0.737 5 1 "[ + 1]" 1
208 1 25 TRP HZ3 1 31 ILE MD . . 6.090 7.726 7.430 8.016 1.926 4 10 [*-*+******] 1
209 1 26 LEU H 1 26 LEU QD . . 4.540 3.757 3.578 3.953 . 0 0 "[ . 1]" 1
210 1 26 LEU H 1 26 LEU HG . . 4.260 4.269 3.142 4.600 0.340 8 0 "[ . 1]" 1
211 1 26 LEU HA 1 27 ILE H . . 3.550 3.353 2.674 3.724 0.174 6 0 "[ . 1]" 1
212 1 26 LEU HA 1 29 THR H . . 5.500 4.552 2.557 5.636 0.136 6 0 "[ . 1]" 1
213 1 26 LEU QB 1 27 ILE H . . 5.420 3.350 2.642 3.977 . 0 0 "[ . 1]" 1
214 1 26 LEU QD 1 27 ILE H . . 4.320 4.142 2.850 4.656 0.336 4 0 "[ . 1]" 1
215 1 26 LEU HG 1 27 ILE H . . 5.040 4.610 3.665 5.087 0.047 1 0 "[ . 1]" 1
216 1 27 ILE H 1 27 ILE HA . . 3.080 2.853 2.647 3.009 . 0 0 "[ . 1]" 1
217 1 27 ILE H 1 27 ILE HB . . 3.080 3.075 2.369 3.722 0.642 5 3 "[ * + -]" 1
218 1 27 ILE H 1 27 ILE MD . . 4.410 4.268 3.276 4.821 0.411 8 0 "[ . 1]" 1
219 1 27 ILE H 1 27 ILE QG . . 3.480 3.574 2.333 4.216 0.736 1 6 "[+ **.**- 1]" 1
220 1 27 ILE H 1 27 ILE MG . . 3.640 2.857 2.239 3.656 0.016 1 0 "[ . 1]" 1
221 1 27 ILE H 1 28 GLN H . . 3.330 2.655 2.233 3.392 0.062 2 0 "[ . 1]" 1
222 1 27 ILE HA 1 28 GLN H . . 3.550 3.683 3.571 3.758 0.208 7 0 "[ . 1]" 1
223 1 27 ILE HA 1 30 LYS H . . 5.500 4.652 3.113 5.698 0.198 5 0 "[ . 1]" 1
224 1 27 ILE HB 1 28 GLN H . . 2.990 3.605 2.940 4.198 1.208 8 6 "[ * -**+ *]" 1
225 1 27 ILE QG 1 28 GLN H . . 5.500 3.833 2.347 4.855 . 0 0 "[ . 1]" 1
226 1 27 ILE QG 1 29 THR H . . 5.500 5.535 4.167 6.115 0.615 7 2 "[ . + -1]" 1
227 1 28 GLN H 1 28 GLN QB . . 3.280 2.478 2.210 2.860 . 0 0 "[ . 1]" 1
228 1 28 GLN H 1 28 GLN QG . . 3.950 3.556 2.595 4.167 0.217 10 0 "[ . 1]" 1
229 1 28 GLN H 1 29 THR H . . 3.110 2.939 2.317 3.596 0.486 6 0 "[ . 1]" 1
230 1 28 GLN HA 1 29 THR H . . 3.760 3.078 2.535 3.682 . 0 0 "[ . 1]" 1
231 1 28 GLN HA 1 31 ILE H . . 5.410 4.052 3.027 4.957 . 0 0 "[ . 1]" 1
232 1 28 GLN HA 1 32 THR H . . 3.890 3.194 2.629 3.752 . 0 0 "[ . 1]" 1
233 1 28 GLN QB 1 29 THR H . . 3.280 3.511 2.508 4.101 0.821 10 6 "[ * -** *+]" 1
234 1 28 GLN QE 1 31 ILE MG . . 5.030 6.308 4.540 7.076 2.046 7 9 "[ -****+***]" 1
235 1 28 GLN QE 1 32 THR HB . . 5.500 4.927 2.688 6.059 0.559 6 1 "[ .+ 1]" 1
236 1 28 GLN QG 1 29 THR H . . 5.500 4.390 3.662 4.765 . 0 0 "[ . 1]" 1
237 1 29 THR H 1 29 THR HB . . 3.670 3.066 2.540 3.748 0.078 9 0 "[ . 1]" 1
238 1 29 THR H 1 29 THR MG . . 4.690 3.663 2.390 4.028 . 0 0 "[ . 1]" 1
239 1 29 THR HA 1 32 THR H . . 5.250 4.949 4.298 5.549 0.299 6 0 "[ . 1]" 1
240 1 29 THR MG 1 30 LYS H . . 4.690 3.798 2.908 4.331 . 0 0 "[ . 1]" 1
241 1 30 LYS HA 1 31 ILE H . . 3.610 3.177 2.912 3.659 0.049 8 0 "[ . 1]" 1
242 1 30 LYS QB 1 31 ILE H . . 4.330 3.692 2.388 4.162 . 0 0 "[ . 1]" 1
243 1 30 LYS QB 1 32 THR H . . 5.050 5.701 4.514 6.126 1.076 3 9 "[*-+**** **]" 1
244 1 30 LYS QD 1 31 ILE H . . 6.320 5.327 4.527 5.991 . 0 0 "[ . 1]" 1
245 1 30 LYS QG 1 31 ILE H . . 6.350 4.633 3.792 5.132 . 0 0 "[ . 1]" 1
246 1 31 ILE H 1 31 ILE HB . . 3.450 2.778 2.497 3.076 . 0 0 "[ . 1]" 1
247 1 31 ILE H 1 31 ILE MD . . 3.890 3.915 2.228 4.495 0.605 4 4 "[* *+. -]" 1
248 1 31 ILE H 1 31 ILE QG . . 3.960 2.958 2.373 3.520 . 0 0 "[ . 1]" 1
249 1 31 ILE H 1 31 ILE MG . . 3.420 3.942 3.843 4.058 0.638 3 5 "[* +*- *]" 1
250 1 31 ILE H 1 32 THR H . . 3.080 2.358 2.287 2.518 . 0 0 "[ . 1]" 1
251 1 31 ILE H 1 33 ASP H . . 2.960 3.049 2.618 3.703 0.743 8 2 "[ . -+ 1]" 1
252 1 31 ILE HA 1 32 THR H . . 3.550 3.704 3.692 3.713 0.163 6 0 "[ . 1]" 1
253 1 31 ILE HA 1 33 ASP H . . 3.790 4.376 4.109 4.848 1.058 8 5 "[ *.**+-1]" 1
254 1 31 ILE HB 1 32 THR H . . 3.670 2.372 2.311 2.425 . 0 0 "[ . 1]" 1
255 1 31 ILE HB 1 33 ASP H . . 4.970 4.823 4.703 4.943 . 0 0 "[ . 1]" 1
256 1 31 ILE MD 1 32 THR H . . 3.670 4.366 3.730 4.617 0.947 7 8 "[* *-* +***]" 1
257 1 31 ILE QG 1 32 THR H . . 5.730 4.031 3.764 4.378 . 0 0 "[ . 1]" 1
258 1 31 ILE MG 1 32 THR H . . 3.450 3.258 2.929 3.511 0.061 7 0 "[ . 1]" 1
259 1 31 ILE MG 1 33 ASP H . . 4.810 4.949 4.790 5.159 0.349 7 0 "[ . 1]" 1
260 1 32 THR H 1 32 THR HB . . 2.590 2.547 2.442 2.741 0.151 4 0 "[ . 1]" 1
261 1 32 THR H 1 32 THR MG . . 3.420 3.661 2.452 3.818 0.398 8 0 "[ . 1]" 1
262 1 32 THR H 1 33 ASP H . . 2.400 2.840 2.719 3.035 0.635 1 2 "[+ -. 1]" 1
263 1 32 THR HA 1 33 ASP H . . 3.610 3.646 3.596 3.690 0.080 8 0 "[ . 1]" 1
264 1 32 THR HB 1 33 ASP H . . 3.640 3.001 2.540 4.132 0.492 1 0 "[ . 1]" 1
265 1 32 THR MG 1 33 ASP H . . 3.600 3.587 2.351 4.059 0.459 2 0 "[ . 1]" 1
266 1 33 ASP H 1 33 ASP QB . . 3.440 2.755 2.314 3.482 0.042 3 0 "[ . 1]" 1
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