NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
390250 |
1odr   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1odr
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 214
_Distance_constraint_stats_list.Viol_count 169
_Distance_constraint_stats_list.Viol_total 111.555
_Distance_constraint_stats_list.Viol_max 0.787
_Distance_constraint_stats_list.Viol_rms 0.0918
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0209
_Distance_constraint_stats_list.Viol_average_violations_only 0.1320
_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 TYR 1.131 0.526 3 1 "[ + .]"
1 2 SER 0.057 0.043 3 0 "[ .]"
1 3 ASP 0.032 0.011 2 0 "[ .]"
1 4 GLU 1.618 0.787 5 1 "[ +]"
1 5 LEU 2.794 0.610 5 1 "[ +]"
1 6 ARG 3.845 0.698 1 3 "[+* -.]"
1 7 GLN 1.228 0.275 5 0 "[ .]"
1 8 ARG 3.520 0.731 1 1 "[+ .]"
1 9 LEU 1.092 0.285 1 0 "[ .]"
1 10 ALA 1.458 0.524 4 1 "[ +.]"
1 11 ALA 0.083 0.082 5 0 "[ .]"
1 12 ARG 4.304 0.764 4 2 "[ -+.]"
1 13 LEU 1.800 0.582 2 3 "[ +-*.]"
1 14 GLU 0.891 0.662 2 1 "[ + .]"
1 15 ALA 0.119 0.032 3 0 "[ .]"
1 16 LEU 1.370 0.582 2 2 "[ +- .]"
1 17 LYS 0.890 0.662 2 1 "[ + .]"
1 18 GLU 0.350 0.065 1 0 "[ .]"
1 19 ASN 0.598 0.333 4 0 "[ .]"
1 20 GLY 0.000 0.000 . 0 "[ .]"
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 TYR HA 1 1 TYR HB2 3.500 2.510 3.500 2.765 2.512 3.108 . 0 0 "[ .]" 1
2 1 1 TYR HA 1 1 TYR HB3 3.390 2.510 3.500 2.663 2.504 3.109 0.006 5 0 "[ .]" 1
3 1 1 TYR HA 1 1 TYR QD 3.500 2.510 5.500 2.717 1.984 3.616 0.526 3 1 "[ + .]" 1
4 1 1 TYR QD 1 2 SER HA 5.000 3.510 7.000 5.502 4.858 6.085 . 0 0 "[ .]" 1
5 1 1 TYR QD 1 5 LEU MD2 5.000 3.510 8.600 6.058 4.694 7.761 . 0 0 "[ .]" 1
6 1 2 SER HA 1 2 SER HB2 5.000 2.510 5.000 2.843 2.509 3.070 0.001 1 0 "[ .]" 1
7 1 2 SER HA 1 2 SER HB3 5.000 2.510 5.000 2.769 2.505 3.088 0.005 1 0 "[ .]" 1
8 1 2 SER HA 1 3 ASP H 2.500 . 2.800 2.483 2.212 2.773 . 0 0 "[ .]" 1
9 1 2 SER HA 1 3 ASP QB 5.000 3.510 6.000 4.446 4.296 4.652 . 0 0 "[ .]" 1
10 1 2 SER HA 1 4 GLU H 5.000 3.510 5.950 4.106 3.502 4.855 0.008 1 0 "[ .]" 1
11 1 2 SER HA 1 5 LEU H 5.000 3.510 6.000 4.141 3.684 5.004 . 0 0 "[ .]" 1
12 1 2 SER HA 1 5 LEU QB 5.000 3.510 6.800 4.024 3.675 4.464 . 0 0 "[ .]" 1
13 1 2 SER HB2 1 3 ASP H 5.000 3.510 5.500 4.523 4.292 4.650 . 0 0 "[ .]" 1
14 1 2 SER HB2 1 4 GLU H 5.000 3.510 6.500 5.960 5.364 6.377 . 0 0 "[ .]" 1
15 1 2 SER HB2 1 5 LEU H 5.000 3.510 6.500 6.378 6.129 6.543 0.043 3 0 "[ .]" 1
16 1 2 SER HB3 1 3 ASP H 5.000 3.510 5.000 4.399 4.185 4.657 . 0 0 "[ .]" 1
17 1 3 ASP H 1 3 ASP HA 2.500 . 3.000 2.924 2.853 3.011 0.011 5 0 "[ .]" 1
18 1 3 ASP H 1 3 ASP QB 2.500 . 3.800 2.855 2.316 3.072 . 0 0 "[ .]" 1
19 1 3 ASP H 1 4 GLU H 5.000 . 5.000 2.087 1.988 2.157 . 0 0 "[ .]" 1
20 1 3 ASP HA 1 3 ASP QB 2.500 . 3.500 2.550 2.357 2.624 . 0 0 "[ .]" 1
21 1 3 ASP HA 1 4 GLU H 3.500 2.410 3.500 3.368 2.867 3.511 0.011 2 0 "[ .]" 1
22 1 3 ASP HA 1 5 LEU H 5.000 3.510 5.000 4.761 4.488 5.006 0.006 2 0 "[ .]" 1
23 1 3 ASP HA 1 6 ARG HB2 5.000 3.510 5.000 4.011 3.695 4.352 . 0 0 "[ .]" 1
24 1 3 ASP HA 1 6 ARG HB3 3.500 2.510 4.500 3.566 3.179 3.885 . 0 0 "[ .]" 1
25 1 3 ASP HA 1 6 ARG QD 5.000 3.510 6.150 4.353 3.955 4.800 . 0 0 "[ .]" 1
26 1 3 ASP HA 1 7 GLN H 5.000 3.510 5.250 4.518 4.016 4.889 . 0 0 "[ .]" 1
27 1 3 ASP QB 1 4 GLU H 2.500 . 4.050 2.856 2.434 3.763 . 0 0 "[ .]" 1
28 1 4 GLU H 1 4 GLU HA 2.500 . 3.010 3.013 2.979 3.037 0.027 2 0 "[ .]" 1
29 1 4 GLU H 1 4 GLU HB2 3.500 2.510 3.950 3.092 2.779 3.793 . 0 0 "[ .]" 1
30 1 4 GLU H 1 4 GLU HB3 3.503 2.510 3.800 3.763 3.650 3.947 0.147 1 0 "[ .]" 1
31 1 4 GLU H 1 4 GLU QG 3.500 2.510 4.500 2.259 1.723 2.656 0.787 5 1 "[ +]" 1
32 1 4 GLU H 1 5 LEU H 2.500 . 2.800 2.193 2.132 2.287 . 0 0 "[ .]" 1
33 1 4 GLU HA 1 4 GLU HB3 2.500 . 3.000 2.359 2.293 2.424 . 0 0 "[ .]" 1
34 1 4 GLU HA 1 4 GLU QG 3.500 2.510 4.500 2.950 2.736 3.330 . 0 0 "[ .]" 1
35 1 4 GLU HB2 1 5 LEU H 3.389 2.510 3.850 2.730 2.520 2.814 . 0 0 "[ .]" 1
36 1 5 LEU H 1 5 LEU HA 2.500 . 3.020 2.992 2.945 3.030 0.010 3 0 "[ .]" 1
37 1 5 LEU H 1 5 LEU QB 3.500 . 3.500 2.405 2.337 2.497 . 0 0 "[ .]" 1
38 1 5 LEU H 1 5 LEU MD1 5.000 3.510 6.500 3.258 2.900 3.711 0.610 5 1 "[ +]" 1
39 1 5 LEU H 1 5 LEU MD2 5.000 3.510 6.500 4.271 4.143 4.315 . 0 0 "[ .]" 1
40 1 5 LEU H 1 5 LEU HG 3.500 2.510 3.600 2.986 2.818 3.205 . 0 0 "[ .]" 1
41 1 5 LEU H 1 6 ARG H 2.500 . 2.800 2.342 2.154 2.530 . 0 0 "[ .]" 1
42 1 5 LEU HA 1 5 LEU QB 2.500 . 3.500 2.490 2.454 2.525 . 0 0 "[ .]" 1
43 1 5 LEU HA 1 5 LEU MD1 5.000 2.510 5.500 3.967 3.907 4.000 . 0 0 "[ .]" 1
44 1 5 LEU HA 1 5 LEU MD2 3.500 2.510 5.000 2.651 2.311 2.918 0.199 4 0 "[ .]" 1
45 1 5 LEU HA 1 5 LEU HG 3.500 2.510 3.500 2.712 2.615 2.785 . 0 0 "[ .]" 1
46 1 5 LEU HA 1 6 ARG H 3.500 2.510 3.500 3.455 3.430 3.467 . 0 0 "[ .]" 1
47 1 5 LEU HA 1 8 ARG H 3.500 2.510 3.500 3.141 2.940 3.356 . 0 0 "[ .]" 1
48 1 5 LEU HA 1 8 ARG QB 3.500 2.510 4.500 2.320 2.022 2.607 0.488 3 0 "[ .]" 1
49 1 5 LEU QB 1 6 ARG H 3.500 . 3.800 2.824 2.770 2.945 . 0 0 "[ .]" 1
50 1 5 LEU MD2 1 8 ARG H 5.000 3.510 7.500 5.141 4.980 5.397 . 0 0 "[ .]" 1
51 1 6 ARG H 1 6 ARG HA 2.500 . 3.000 2.907 2.878 2.929 . 0 0 "[ .]" 1
52 1 6 ARG H 1 6 ARG HB2 2.500 . 2.800 2.305 2.292 2.325 . 0 0 "[ .]" 1
53 1 6 ARG H 1 6 ARG HB3 2.500 . 2.800 2.801 2.791 2.804 0.004 1 0 "[ .]" 1
54 1 6 ARG H 1 6 ARG QD 4.920 3.510 6.000 4.556 4.383 4.717 . 0 0 "[ .]" 1
55 1 6 ARG H 1 6 ARG HG2 5.000 3.510 5.000 4.632 4.431 4.729 . 0 0 "[ .]" 1
56 1 6 ARG H 1 7 GLN H 3.500 . 3.500 2.657 2.594 2.725 . 0 0 "[ .]" 1
57 1 6 ARG H 1 9 LEU QD 5.000 3.510 7.400 4.964 4.877 5.042 . 0 0 "[ .]" 1
58 1 6 ARG HA 1 6 ARG HB2 2.500 . 3.050 2.669 2.661 2.677 . 0 0 "[ .]" 1
59 1 6 ARG HA 1 6 ARG HB3 2.500 . 3.050 3.083 3.082 3.084 0.034 4 0 "[ .]" 1
60 1 6 ARG HA 1 6 ARG QD 5.000 3.410 6.000 3.954 3.213 4.236 0.197 4 0 "[ .]" 1
61 1 6 ARG HA 1 7 GLN H 3.500 2.510 3.500 3.509 3.505 3.515 0.015 3 0 "[ .]" 1
62 1 6 ARG HA 1 8 ARG H 5.000 3.510 5.000 4.276 4.116 4.455 . 0 0 "[ .]" 1
63 1 6 ARG HA 1 9 LEU H 3.500 2.510 3.500 3.412 3.265 3.503 0.003 4 0 "[ .]" 1
64 1 6 ARG HA 1 9 LEU QB 2.500 . 3.970 2.604 2.459 2.838 . 0 0 "[ .]" 1
65 1 6 ARG HA 1 10 ALA H 5.000 3.510 5.000 4.452 4.403 4.529 . 0 0 "[ .]" 1
66 1 6 ARG HB2 1 6 ARG QD 5.000 2.510 4.500 2.660 2.319 3.346 0.191 2 0 "[ .]" 1
67 1 6 ARG HB2 1 7 GLN H 3.500 2.510 3.700 3.614 3.597 3.657 . 0 0 "[ .]" 1
68 1 6 ARG HB3 1 6 ARG QD 5.000 2.510 4.500 2.619 2.248 3.015 0.262 4 0 "[ .]" 1
69 1 6 ARG HB3 1 7 GLN H 3.500 2.510 3.700 2.547 2.509 2.585 0.001 3 0 "[ .]" 1
70 1 6 ARG QD 1 6 ARG QH 3.500 2.510 5.500 1.937 1.812 2.077 0.698 1 3 "[+* -.]" 1
71 1 7 GLN H 1 7 GLN HA 2.500 . 2.900 2.916 2.912 2.924 0.024 3 0 "[ .]" 1
72 1 7 GLN H 1 7 GLN QB 2.500 . 3.500 2.410 2.346 2.474 . 0 0 "[ .]" 1
73 1 7 GLN H 1 7 GLN HG2 3.500 2.510 3.800 2.933 2.596 3.565 . 0 0 "[ .]" 1
74 1 7 GLN H 1 7 GLN HG3 3.500 2.510 3.800 2.991 2.611 3.803 0.003 4 0 "[ .]" 1
75 1 7 GLN HA 1 7 GLN QB 2.500 . 3.500 2.412 2.206 2.486 . 0 0 "[ .]" 1
76 1 7 GLN HA 1 7 GLN HG2 3.389 2.510 3.900 2.802 2.509 3.913 0.013 4 0 "[ .]" 1
77 1 7 GLN HA 1 7 GLN HG3 3.389 2.510 4.200 3.635 3.256 3.807 . 0 0 "[ .]" 1
78 1 7 GLN HA 1 10 ALA H 3.500 2.510 3.500 3.386 3.298 3.505 0.005 2 0 "[ .]" 1
79 1 7 GLN HA 1 10 ALA MB 3.500 2.510 5.000 2.766 2.588 2.932 . 0 0 "[ .]" 1
80 1 7 GLN HA 1 11 ALA H 5.000 3.510 5.000 4.562 4.507 4.657 . 0 0 "[ .]" 1
81 1 7 GLN QB 1 7 GLN HG3 3.500 2.510 4.500 2.306 2.235 2.435 0.275 5 0 "[ .]" 1
82 1 7 GLN QB 1 8 ARG H 3.500 2.510 4.500 2.736 2.454 3.378 0.056 2 0 "[ .]" 1
83 1 7 GLN HE21 1 7 GLN HG3 5.000 2.510 5.000 3.317 2.943 3.549 . 0 0 "[ .]" 1
84 1 8 ARG H 1 8 ARG HA 2.500 . 2.950 2.930 2.911 2.950 . 0 0 "[ .]" 1
85 1 8 ARG H 1 8 ARG QB 2.500 . 3.800 2.232 2.057 2.301 . 0 0 "[ .]" 1
86 1 8 ARG H 1 8 ARG QD 5.000 3.510 6.000 4.504 4.293 4.753 . 0 0 "[ .]" 1
87 1 8 ARG H 1 8 ARG HG2 3.500 2.510 3.800 3.704 3.369 4.389 0.589 1 1 "[+ .]" 1
88 1 8 ARG H 1 9 LEU H 2.500 . 2.800 2.551 2.488 2.609 . 0 0 "[ .]" 1
89 1 8 ARG HA 1 8 ARG QB 2.500 . 3.520 2.479 2.227 2.561 . 0 0 "[ .]" 1
90 1 8 ARG HA 1 8 ARG QD 5.000 3.510 6.000 3.596 2.779 4.177 0.731 1 1 "[+ .]" 1
91 1 8 ARG HA 1 9 LEU H 3.500 2.510 3.500 3.473 3.441 3.502 0.002 1 0 "[ .]" 1
92 1 8 ARG HA 1 11 ALA H 3.500 2.510 3.500 3.333 3.197 3.461 . 0 0 "[ .]" 1
93 1 8 ARG HA 1 12 ARG H 5.000 3.510 5.000 4.549 4.453 4.675 . 0 0 "[ .]" 1
94 1 8 ARG QB 1 8 ARG QD 5.000 2.510 5.500 2.324 2.118 2.667 0.392 5 0 "[ .]" 1
95 1 8 ARG QB 1 9 LEU H 3.500 . 3.500 2.846 2.721 2.995 . 0 0 "[ .]" 1
96 1 9 LEU H 1 9 LEU HA 2.500 . 2.950 2.948 2.937 2.968 0.018 3 0 "[ .]" 1
97 1 9 LEU H 1 9 LEU QB 2.500 . 3.500 2.102 2.091 2.118 . 0 0 "[ .]" 1
98 1 9 LEU H 1 9 LEU QD 5.000 2.510 5.900 3.634 3.472 3.730 . 0 0 "[ .]" 1
99 1 9 LEU H 1 9 LEU HG 3.500 2.510 3.870 3.867 3.857 3.873 0.003 1 0 "[ .]" 1
100 1 9 LEU H 1 10 ALA H 2.500 . 2.800 2.557 2.470 2.603 . 0 0 "[ .]" 1
101 1 9 LEU HA 1 9 LEU QB 2.500 . 3.500 2.213 2.206 2.219 . 0 0 "[ .]" 1
102 1 9 LEU HA 1 9 LEU HG 3.500 2.510 3.800 3.597 3.581 3.628 . 0 0 "[ .]" 1
103 1 9 LEU HA 1 12 ARG H 3.500 2.510 3.520 3.440 3.384 3.523 0.003 5 0 "[ .]" 1
104 1 9 LEU HA 1 12 ARG HB2 3.500 2.510 3.500 3.236 2.942 3.707 0.207 1 0 "[ .]" 1
105 1 9 LEU HA 1 13 LEU H 5.000 3.510 5.000 4.383 4.332 4.459 . 0 0 "[ .]" 1
106 1 9 LEU QB 1 10 ALA H 3.500 . 3.500 2.985 2.966 3.017 . 0 0 "[ .]" 1
107 1 9 LEU QD 1 10 ALA H 5.000 3.510 7.400 3.339 3.225 3.410 0.285 1 0 "[ .]" 1
108 1 9 LEU QD 1 12 ARG H 5.000 3.510 7.400 4.664 4.377 4.873 . 0 0 "[ .]" 1
109 1 9 LEU HG 1 10 ALA H 3.500 2.510 3.800 2.531 2.510 2.599 . 0 0 "[ .]" 1
110 1 10 ALA H 1 10 ALA HA 2.500 . 2.900 2.903 2.884 2.913 0.013 5 0 "[ .]" 1
111 1 10 ALA H 1 10 ALA MB 2.500 . 4.000 2.266 2.265 2.268 . 0 0 "[ .]" 1
112 1 10 ALA H 1 11 ALA H 2.500 . 2.800 2.649 2.622 2.700 . 0 0 "[ .]" 1
113 1 10 ALA HA 1 11 ALA H 3.500 2.510 3.500 3.469 3.459 3.478 . 0 0 "[ .]" 1
114 1 10 ALA HA 1 12 ARG H 5.000 3.510 5.000 4.429 4.210 4.631 . 0 0 "[ .]" 1
115 1 10 ALA HA 1 13 LEU H 3.500 2.510 3.500 3.494 3.457 3.508 0.008 5 0 "[ .]" 1
116 1 10 ALA HA 1 13 LEU QB 3.500 2.510 4.500 2.646 2.481 2.867 0.029 1 0 "[ .]" 1
117 1 10 ALA HA 1 13 LEU QD 3.500 2.510 5.900 2.878 1.986 3.584 0.524 4 1 "[ +.]" 1
118 1 11 ALA H 1 11 ALA HA 2.500 . 2.990 2.933 2.915 2.944 . 0 0 "[ .]" 1
119 1 11 ALA H 1 11 ALA MB 2.500 . 4.000 2.268 2.267 2.268 . 0 0 "[ .]" 1
120 1 11 ALA H 1 12 ARG H 2.500 . 2.800 2.622 2.549 2.801 0.001 4 0 "[ .]" 1
121 1 11 ALA HA 1 14 GLU H 3.500 2.510 3.610 3.415 3.338 3.545 . 0 0 "[ .]" 1
122 1 11 ALA HA 1 14 GLU QB 3.500 . 3.800 2.520 2.306 2.699 . 0 0 "[ .]" 1
123 1 11 ALA HA 1 14 GLU HG3 5.000 3.510 5.000 4.301 3.785 5.082 0.082 5 0 "[ .]" 1
124 1 12 ARG H 1 12 ARG HA 2.500 . 2.960 2.929 2.897 2.946 . 0 0 "[ .]" 1
125 1 12 ARG H 1 12 ARG HB2 2.500 . 2.800 2.213 2.101 2.510 . 0 0 "[ .]" 1
126 1 12 ARG H 1 12 ARG HB3 3.500 2.510 3.680 3.090 2.566 3.500 . 0 0 "[ .]" 1
127 1 12 ARG H 1 13 LEU H 2.500 . 2.800 2.579 2.543 2.643 . 0 0 "[ .]" 1
128 1 12 ARG HA 1 12 ARG HB2 2.500 . 3.080 2.829 2.558 3.037 . 0 0 "[ .]" 1
129 1 12 ARG HA 1 12 ARG HB3 2.500 . 3.080 2.988 2.808 3.100 0.020 1 0 "[ .]" 1
130 1 12 ARG HA 1 12 ARG QD 3.385 . 4.500 3.654 3.057 4.033 . 0 0 "[ .]" 1
131 1 12 ARG HA 1 13 LEU H 3.500 2.510 3.500 3.503 3.488 3.524 0.024 2 0 "[ .]" 1
132 1 12 ARG HB2 1 12 ARG QD 5.000 2.510 4.500 2.589 2.141 3.318 0.369 1 0 "[ .]" 1
133 1 12 ARG HB2 1 13 LEU H 3.500 2.510 3.900 3.290 2.689 3.841 . 0 0 "[ .]" 1
134 1 12 ARG HB3 1 12 ARG QD 5.000 2.510 4.500 2.647 2.183 3.365 0.327 5 0 "[ .]" 1
135 1 12 ARG HB3 1 13 LEU H 3.500 2.510 3.900 2.786 2.655 2.984 . 0 0 "[ .]" 1
136 1 12 ARG QD 1 12 ARG HE 2.500 . 3.520 2.345 2.258 2.473 . 0 0 "[ .]" 1
137 1 12 ARG QD 1 12 ARG QH 3.500 2.510 5.500 1.979 1.746 2.200 0.764 4 2 "[ -+.]" 1
138 1 13 LEU H 1 13 LEU HA 2.500 . 2.930 2.949 2.937 2.964 0.034 2 0 "[ .]" 1
139 1 13 LEU H 1 13 LEU QB 2.500 . 3.500 2.223 2.126 2.259 . 0 0 "[ .]" 1
140 1 13 LEU H 1 13 LEU QD 3.500 2.510 5.900 3.449 3.307 3.655 . 0 0 "[ .]" 1
141 1 13 LEU H 1 13 LEU HG 3.500 2.510 3.500 3.188 3.063 3.502 0.002 4 0 "[ .]" 1
142 1 13 LEU H 1 14 GLU H 3.500 . 3.500 2.560 2.531 2.638 . 0 0 "[ .]" 1
143 1 13 LEU HA 1 15 ALA H 5.000 3.510 5.000 4.233 4.149 4.389 . 0 0 "[ .]" 1
144 1 13 LEU HA 1 16 LEU H 3.500 2.510 3.600 3.395 3.176 3.600 0.000 5 0 "[ .]" 1
145 1 13 LEU HA 1 16 LEU QB 3.500 2.510 3.500 2.585 1.928 3.319 0.582 2 2 "[ +- .]" 1
146 1 13 LEU HA 1 17 LYS H 5.000 3.510 5.000 4.133 3.873 4.392 . 0 0 "[ .]" 1
147 1 13 LEU QB 1 14 GLU H 2.500 . 3.700 3.128 2.944 3.350 . 0 0 "[ .]" 1
148 1 14 GLU H 1 14 GLU HA 2.500 . 2.900 2.906 2.876 2.923 0.023 5 0 "[ .]" 1
149 1 14 GLU H 1 14 GLU QB 2.500 . 3.800 2.109 2.056 2.239 . 0 0 "[ .]" 1
150 1 14 GLU H 1 14 GLU HG2 5.000 3.510 5.000 4.022 3.510 4.613 . 1 0 "[ .]" 1
151 1 14 GLU H 1 14 GLU HG3 5.000 3.510 5.004 4.508 4.115 4.781 . 0 0 "[ .]" 1
152 1 14 GLU H 1 15 ALA H 2.500 . 2.800 2.696 2.590 2.786 . 0 0 "[ .]" 1
153 1 14 GLU HA 1 14 GLU QB 2.342 . 3.830 2.562 2.428 2.612 . 0 0 "[ .]" 1
154 1 14 GLU HA 1 14 GLU HG2 3.500 2.510 3.900 3.056 2.510 3.398 . 0 0 "[ .]" 1
155 1 14 GLU HA 1 14 GLU HG3 3.500 2.510 3.810 3.485 2.692 3.746 . 0 0 "[ .]" 1
156 1 14 GLU HA 1 15 ALA H 3.500 2.510 3.500 3.515 3.494 3.532 0.032 3 0 "[ .]" 1
157 1 14 GLU HA 1 16 LEU H 5.000 3.510 5.000 4.263 3.726 4.487 . 0 0 "[ .]" 1
158 1 14 GLU HA 1 17 LYS H 3.500 2.510 3.970 3.754 3.501 3.982 0.012 2 0 "[ .]" 1
159 1 14 GLU HA 1 17 LYS HB2 5.000 3.510 5.250 4.693 3.800 5.912 0.662 2 1 "[ + .]" 1
160 1 14 GLU HA 1 18 GLU H 5.000 3.510 6.150 5.294 4.434 5.873 . 0 0 "[ .]" 1
161 1 14 GLU QB 1 15 ALA H 3.500 . 3.500 2.479 2.217 2.700 . 0 0 "[ .]" 1
162 1 15 ALA H 1 15 ALA HA 2.500 . 2.950 2.952 2.928 2.980 0.030 2 0 "[ .]" 1
163 1 15 ALA H 1 15 ALA MB 2.500 . 4.000 2.270 2.267 2.280 . 0 0 "[ .]" 1
164 1 15 ALA H 1 16 LEU H 2.500 . 2.800 2.562 2.479 2.703 . 0 0 "[ .]" 1
165 1 15 ALA H 1 16 LEU QB 5.000 3.510 6.000 4.472 4.352 4.734 . 0 0 "[ .]" 1
166 1 15 ALA H 1 16 LEU HG 5.000 3.510 5.500 4.838 4.644 5.074 . 0 0 "[ .]" 1
167 1 15 ALA HA 1 16 LEU H 3.500 2.510 3.500 3.428 3.183 3.502 0.002 5 0 "[ .]" 1
168 1 15 ALA MB 1 16 LEU H 3.500 2.510 5.000 2.787 2.565 3.440 . 0 0 "[ .]" 1
169 1 16 LEU H 1 16 LEU HA 2.500 . 2.970 2.974 2.926 3.031 0.061 2 0 "[ .]" 1
170 1 16 LEU H 1 16 LEU QB 3.500 . 3.700 2.341 2.260 2.475 . 0 0 "[ .]" 1
171 1 16 LEU H 1 16 LEU MD1 4.739 3.510 6.500 3.605 3.366 3.880 0.144 5 0 "[ .]" 1
172 1 16 LEU H 1 16 LEU MD2 5.000 3.510 6.500 4.137 3.864 4.558 . 0 0 "[ .]" 1
173 1 16 LEU H 1 16 LEU HG 3.500 2.510 3.800 3.003 2.630 3.570 . 0 0 "[ .]" 1
174 1 16 LEU H 1 17 LYS H 3.500 . 3.500 2.397 2.078 2.586 . 0 0 "[ .]" 1
175 1 16 LEU HA 1 16 LEU QB 2.500 . 3.000 2.513 2.440 2.554 . 0 0 "[ .]" 1
176 1 16 LEU HA 1 16 LEU HG 3.500 2.510 3.700 2.811 2.509 3.053 0.001 2 0 "[ .]" 1
177 1 16 LEU MD1 1 17 LYS H 5.000 3.510 6.500 4.686 4.446 5.023 . 0 0 "[ .]" 1
178 1 16 LEU MD2 1 17 LYS H 5.000 3.510 6.500 4.889 4.806 5.027 . 0 0 "[ .]" 1
179 1 16 LEU HG 1 17 LYS H 5.000 3.510 5.000 4.734 4.528 4.858 . 0 0 "[ .]" 1
180 1 17 LYS H 1 17 LYS HA 2.500 . 2.960 2.998 2.956 3.025 0.065 3 0 "[ .]" 1
181 1 17 LYS H 1 17 LYS HB2 2.500 . 3.500 2.927 2.606 3.496 . 0 0 "[ .]" 1
182 1 17 LYS H 1 17 LYS HB3 2.500 . 3.500 2.432 2.180 2.589 . 0 0 "[ .]" 1
183 1 17 LYS H 1 17 LYS HG3 5.000 3.510 5.100 4.547 4.284 4.674 . 0 0 "[ .]" 1
184 1 17 LYS H 1 18 GLU H 2.500 . 2.850 2.686 2.330 2.855 0.005 4 0 "[ .]" 1
185 1 17 LYS HA 1 17 LYS HB3 3.500 2.510 3.500 3.071 2.972 3.103 . 0 0 "[ .]" 1
186 1 17 LYS HA 1 17 LYS HG2 5.000 3.510 5.000 3.713 3.597 3.999 . 0 0 "[ .]" 1
187 1 17 LYS HA 1 17 LYS HG3 5.000 3.510 5.000 3.531 3.508 3.568 0.002 2 0 "[ .]" 1
188 1 17 LYS HA 1 18 GLU H 2.500 . 3.500 3.110 2.873 3.413 . 0 0 "[ .]" 1
189 1 17 LYS HA 1 20 GLY H 5.000 3.510 5.300 4.387 3.819 4.829 . 0 0 "[ .]" 1
190 1 17 LYS HB2 1 17 LYS QE 5.000 3.510 6.000 3.998 3.642 4.304 . 0 0 "[ .]" 1
191 1 17 LYS HB2 1 18 GLU H 5.000 3.510 5.000 4.495 4.426 4.558 . 0 0 "[ .]" 1
192 1 17 LYS HB3 1 18 GLU H 5.000 3.510 5.000 3.834 3.504 4.116 0.006 2 0 "[ .]" 1
193 1 18 GLU H 1 18 GLU HA 2.500 . 2.980 2.994 2.872 3.045 0.065 1 0 "[ .]" 1
194 1 18 GLU H 1 18 GLU HB2 2.500 . 2.800 2.611 2.482 2.805 0.005 1 0 "[ .]" 1
195 1 18 GLU H 1 18 GLU HB3 2.500 . 2.800 2.656 2.479 2.811 0.011 1 0 "[ .]" 1
196 1 18 GLU H 1 18 GLU HG2 5.000 2.510 5.000 4.697 4.609 4.762 . 0 0 "[ .]" 1
197 1 18 GLU H 1 18 GLU HG3 5.000 2.510 5.000 4.676 4.570 4.798 . 0 0 "[ .]" 1
198 1 18 GLU H 1 19 ASN H 5.000 . 5.000 3.660 3.001 4.349 . 0 0 "[ .]" 1
199 1 18 GLU HA 1 18 GLU HB2 2.500 . 3.050 2.614 2.502 2.706 . 0 0 "[ .]" 1
200 1 18 GLU HA 1 18 GLU HB3 2.500 . 3.050 3.078 3.065 3.087 0.037 4 0 "[ .]" 1
201 1 18 GLU HA 1 18 GLU HG2 5.000 2.510 5.000 3.405 2.777 3.984 . 0 0 "[ .]" 1
202 1 18 GLU HA 1 18 GLU HG3 5.000 2.510 5.000 2.921 2.596 3.381 . 0 0 "[ .]" 1
203 1 18 GLU HA 1 19 ASN H 2.500 . 3.500 2.374 2.061 2.788 . 0 0 "[ .]" 1
204 1 18 GLU HB2 1 19 ASN H 5.000 3.510 5.000 4.565 4.426 4.638 . 0 0 "[ .]" 1
205 1 18 GLU HB3 1 19 ASN H 5.000 3.510 5.000 4.357 4.180 4.474 . 0 0 "[ .]" 1
206 1 19 ASN H 1 19 ASN HA 3.500 2.510 3.500 2.931 2.853 2.995 . 0 0 "[ .]" 1
207 1 19 ASN H 1 19 ASN HB2 3.500 3.010 4.500 3.529 3.197 4.070 . 0 0 "[ .]" 1
208 1 19 ASN H 1 19 ASN HB3 5.000 3.510 5.000 3.453 3.177 3.774 0.333 4 0 "[ .]" 1
209 1 19 ASN H 1 20 GLY H 5.000 . 5.000 2.353 1.925 2.701 . 0 0 "[ .]" 1
210 1 19 ASN HA 1 19 ASN HB2 3.500 2.510 3.550 2.684 2.512 2.910 . 0 0 "[ .]" 1
211 1 19 ASN HA 1 19 ASN HB3 3.589 2.510 3.550 2.947 2.518 3.112 . 0 0 "[ .]" 1
212 1 19 ASN HA 1 20 GLY H 5.000 3.510 5.000 3.534 3.518 3.541 . 0 0 "[ .]" 1
213 1 20 GLY H 1 20 GLY HA2 3.500 2.510 3.500 2.786 2.523 3.006 . 0 0 "[ .]" 1
214 1 20 GLY H 1 20 GLY HA3 3.500 2.510 3.500 2.953 2.816 3.070 . 0 0 "[ .]" 1
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