NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
390224 |
1odp   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1odp
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 213
_Distance_constraint_stats_list.Viol_count 278
_Distance_constraint_stats_list.Viol_total 87.495
_Distance_constraint_stats_list.Viol_max 1.381
_Distance_constraint_stats_list.Viol_rms 0.0982
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0164
_Distance_constraint_stats_list.Viol_average_violations_only 0.0629
_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 3.533 1.381 1 2 "[+ - .]"
1 2 SER 0.012 0.008 2 0 "[ .]"
1 3 ASP 2.193 1.381 1 1 "[+ .]"
1 4 GLU 0.975 0.147 1 0 "[ .]"
1 5 LEU 2.335 0.821 4 1 "[ +.]"
1 6 ARG 1.719 0.660 5 2 "[- +]"
1 7 GLN 0.818 0.244 4 0 "[ .]"
1 8 ARG 1.005 0.460 4 0 "[ .]"
1 9 LEU 0.180 0.022 5 0 "[ .]"
1 10 ALA 0.269 0.039 5 0 "[ .]"
1 11 ALA 0.308 0.037 1 0 "[ .]"
1 12 ARG 0.719 0.103 5 0 "[ .]"
1 13 LEU 0.334 0.030 3 0 "[ .]"
1 14 GLU 0.868 0.062 2 0 "[ .]"
1 15 ALA 0.423 0.042 5 0 "[ .]"
1 16 LEU 0.104 0.016 2 0 "[ .]"
1 17 LYS 0.673 0.141 2 0 "[ .]"
1 18 GLU 0.338 0.044 2 0 "[ .]"
1 19 ASN 5.141 1.346 1 5 [+-***]
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 2.693 2.536 3.003 . 0 0 "[ .]" 1
2 1 1 TYR HA 1 1 TYR QD 3.500 2.510 5.500 2.699 1.857 3.827 0.653 3 1 "[ + .]" 1
3 1 1 TYR QD 1 2 SER HA 5.000 3.510 7.000 4.575 3.541 5.851 . 0 0 "[ .]" 1
4 1 1 TYR QD 1 3 ASP HA 5.000 3.510 7.400 4.363 3.020 5.429 0.490 1 0 "[ .]" 1
5 1 1 TYR QD 1 5 LEU QB 5.000 3.510 8.850 4.367 3.628 5.551 . 0 0 "[ .]" 1
6 1 1 TYR QD 1 5 LEU MD1 5.000 3.510 9.550 4.881 4.015 5.769 . 0 0 "[ .]" 1
7 1 1 TYR QD 1 5 LEU MD2 5.000 3.510 9.550 5.718 3.204 7.095 0.306 3 0 "[ .]" 1
8 1 1 TYR QE 1 3 ASP HA 5.000 3.510 7.300 4.204 2.129 5.283 1.381 1 1 "[+ .]" 1
9 1 1 TYR QE 1 3 ASP QB 5.000 3.510 9.000 5.754 3.787 6.721 . 0 0 "[ .]" 1
10 1 2 SER HA 1 2 SER HB2 5.000 2.510 5.000 2.671 2.508 2.771 0.002 4 0 "[ .]" 1
11 1 2 SER HA 1 2 SER HB3 5.000 2.510 5.000 2.947 2.509 3.084 0.001 4 0 "[ .]" 1
12 1 2 SER HA 1 3 ASP H 2.500 . 2.800 2.296 2.002 2.808 0.008 2 0 "[ .]" 1
13 1 2 SER HA 1 4 GLU H 5.000 3.510 5.500 4.413 3.887 4.913 . 0 0 "[ .]" 1
14 1 2 SER HA 1 5 LEU H 5.000 3.510 5.500 4.973 4.680 5.201 . 0 0 "[ .]" 1
15 1 2 SER HB2 1 3 ASP H 5.000 3.510 5.000 4.488 4.418 4.602 . 0 0 "[ .]" 1
16 1 2 SER HB2 1 4 GLU H 5.000 3.510 7.000 5.200 4.818 6.031 . 0 0 "[ .]" 1
17 1 2 SER HB2 1 5 LEU H 5.000 3.510 6.000 4.988 4.621 5.436 . 0 0 "[ .]" 1
18 1 2 SER HB3 1 3 ASP H 5.000 3.510 5.000 4.293 4.049 4.648 . 0 0 "[ .]" 1
19 1 3 ASP H 1 3 ASP HA 2.500 . 3.100 2.534 2.343 2.664 . 0 0 "[ .]" 1
20 1 3 ASP H 1 3 ASP QB 2.500 . 3.750 2.668 2.155 3.274 . 0 0 "[ .]" 1
21 1 3 ASP H 1 4 GLU H 5.000 3.410 5.000 3.607 3.358 4.159 0.052 5 0 "[ .]" 1
22 1 3 ASP HA 1 3 ASP QB 2.500 . 3.500 2.507 2.218 2.614 . 0 0 "[ .]" 1
23 1 3 ASP HA 1 4 GLU H 3.500 2.410 3.500 3.537 3.502 3.551 0.051 5 0 "[ .]" 1
24 1 3 ASP HA 1 5 LEU H 5.000 3.510 5.000 4.446 4.313 4.581 . 0 0 "[ .]" 1
25 1 3 ASP HA 1 6 ARG HB2 5.000 3.510 5.000 4.242 4.003 4.493 . 0 0 "[ .]" 1
26 1 3 ASP HA 1 6 ARG HB3 5.000 3.510 5.000 3.735 3.516 4.232 . 0 0 "[ .]" 1
27 1 3 ASP HA 1 7 GLN H 5.000 3.510 5.150 4.644 4.409 5.172 0.022 2 0 "[ .]" 1
28 1 3 ASP QB 1 4 GLU H 2.500 . 3.800 2.367 1.898 2.759 . 0 0 "[ .]" 1
29 1 4 GLU H 1 4 GLU HA 2.500 . 3.010 2.944 2.917 2.953 . 0 0 "[ .]" 1
30 1 4 GLU H 1 4 GLU QB 2.503 . 3.850 2.428 2.385 2.475 . 0 0 "[ .]" 1
31 1 4 GLU H 1 4 GLU HG2 3.500 2.510 3.650 2.649 2.507 2.927 0.003 3 0 "[ .]" 1
32 1 4 GLU H 1 4 GLU HG3 3.500 2.510 3.700 3.326 2.731 3.666 . 0 0 "[ .]" 1
33 1 4 GLU H 1 5 LEU H 2.500 . 2.500 2.526 2.507 2.560 0.060 2 0 "[ .]" 1
34 1 4 GLU H 1 6 ARG H 5.000 3.510 5.000 4.213 4.115 4.405 . 0 0 "[ .]" 1
35 1 4 GLU HA 1 4 GLU QB 2.500 . 3.500 2.302 2.205 2.446 . 0 0 "[ .]" 1
36 1 4 GLU HA 1 4 GLU HG2 3.500 2.510 3.800 3.407 2.580 3.947 0.147 1 0 "[ .]" 1
37 1 4 GLU HA 1 4 GLU HG3 3.500 2.510 3.900 3.776 3.697 3.805 . 0 0 "[ .]" 1
38 1 4 GLU HA 1 7 GLN QB 3.500 2.510 4.500 3.001 2.390 3.655 0.120 2 0 "[ .]" 1
39 1 4 GLU QB 1 5 LEU H 3.389 . 3.850 3.201 2.740 3.570 . 0 0 "[ .]" 1
40 1 5 LEU H 1 5 LEU HA 2.500 . 3.020 2.961 2.943 2.984 . 0 0 "[ .]" 1
41 1 5 LEU H 1 5 LEU QB 2.500 . 3.500 2.331 2.165 2.490 . 0 0 "[ .]" 1
42 1 5 LEU H 1 5 LEU MD1 5.000 3.510 6.500 3.552 2.689 4.493 0.821 4 1 "[ +.]" 1
43 1 5 LEU H 1 5 LEU MD2 5.000 3.510 6.500 4.051 3.506 4.265 0.004 3 0 "[ .]" 1
44 1 5 LEU H 1 5 LEU HG 3.500 2.510 3.500 3.060 2.779 3.527 0.027 3 0 "[ .]" 1
45 1 5 LEU H 1 6 ARG H 2.500 . 2.500 2.487 2.393 2.538 0.038 2 0 "[ .]" 1
46 1 5 LEU HA 1 5 LEU QB 2.500 . 3.500 2.444 2.187 2.556 . 0 0 "[ .]" 1
47 1 5 LEU HA 1 5 LEU MD1 3.500 2.510 5.000 3.812 3.261 3.972 . 0 0 "[ .]" 1
48 1 5 LEU HA 1 5 LEU HG 3.500 2.510 3.500 2.908 2.646 3.585 0.085 3 0 "[ .]" 1
49 1 5 LEU HA 1 6 ARG H 3.500 2.510 3.500 3.465 3.461 3.469 . 0 0 "[ .]" 1
50 1 5 LEU HA 1 8 ARG H 3.500 2.510 3.500 3.443 3.300 3.513 0.013 3 0 "[ .]" 1
51 1 5 LEU HA 1 8 ARG QD 5.000 3.510 6.000 4.122 3.050 5.289 0.460 4 0 "[ .]" 1
52 1 5 LEU QB 1 6 ARG H 2.500 . 3.700 2.860 2.702 3.273 . 0 0 "[ .]" 1
53 1 5 LEU MD1 1 6 ARG H 6.301 3.510 6.500 4.386 3.914 4.789 . 0 0 "[ .]" 1
54 1 5 LEU MD2 1 6 ARG H 5.000 3.510 6.500 4.678 3.576 5.127 . 0 0 "[ .]" 1
55 1 6 ARG H 1 6 ARG HA 2.500 . 3.000 2.956 2.940 2.970 . 0 0 "[ .]" 1
56 1 6 ARG H 1 6 ARG HB2 2.500 . 2.600 2.456 2.433 2.496 . 0 0 "[ .]" 1
57 1 6 ARG H 1 6 ARG HB3 2.500 . 2.630 2.626 2.608 2.643 0.013 3 0 "[ .]" 1
58 1 6 ARG H 1 6 ARG QD 4.920 3.510 6.000 4.421 4.295 4.646 . 0 0 "[ .]" 1
59 1 6 ARG HA 1 6 ARG HB2 2.500 . 3.050 2.611 2.601 2.629 . 0 0 "[ .]" 1
60 1 6 ARG HA 1 6 ARG HB3 2.500 . 3.050 3.092 3.089 3.093 0.043 5 0 "[ .]" 1
61 1 6 ARG HA 1 6 ARG QD 5.000 3.510 6.000 3.407 2.850 4.107 0.660 5 2 "[- +]" 1
62 1 6 ARG HA 1 6 ARG HE 5.000 3.510 5.030 4.397 3.991 4.933 . 0 0 "[ .]" 1
63 1 6 ARG HA 1 7 GLN H 3.500 2.510 3.500 3.503 3.492 3.508 0.008 1 0 "[ .]" 1
64 1 6 ARG HA 1 8 ARG H 5.000 3.510 5.000 3.992 3.941 4.081 . 0 0 "[ .]" 1
65 1 6 ARG HA 1 9 LEU H 3.500 2.510 3.500 3.391 3.265 3.509 0.009 2 0 "[ .]" 1
66 1 6 ARG HA 1 9 LEU QB 2.500 . 3.970 2.938 2.722 3.177 . 0 0 "[ .]" 1
67 1 6 ARG HA 1 9 LEU HG 3.500 2.510 3.670 3.523 3.398 3.648 . 0 0 "[ .]" 1
68 1 6 ARG HA 1 10 ALA H 5.000 3.510 5.000 4.536 4.408 4.646 . 0 0 "[ .]" 1
69 1 6 ARG HB2 1 7 GLN H 3.500 2.510 3.680 3.704 3.700 3.712 0.032 2 0 "[ .]" 1
70 1 6 ARG HB3 1 7 GLN H 3.500 2.510 3.680 2.540 2.510 2.623 0.000 1 0 "[ .]" 1
71 1 7 GLN H 1 7 GLN HA 2.500 . 2.900 2.934 2.927 2.940 0.040 5 0 "[ .]" 1
72 1 7 GLN H 1 7 GLN QB 2.500 . 3.500 2.273 2.209 2.335 . 0 0 "[ .]" 1
73 1 7 GLN H 1 7 GLN HG2 3.500 2.510 3.800 3.066 2.638 3.730 . 0 0 "[ .]" 1
74 1 7 GLN H 1 7 GLN HG3 3.500 2.510 3.800 3.461 2.622 3.797 . 0 0 "[ .]" 1
75 1 7 GLN H 1 8 ARG H 2.500 . 2.500 2.517 2.510 2.530 0.030 2 0 "[ .]" 1
76 1 7 GLN HA 1 7 GLN QB 2.500 . 3.500 2.393 2.195 2.542 . 0 0 "[ .]" 1
77 1 7 GLN HA 1 7 GLN HG2 3.389 2.510 3.900 3.173 2.554 4.144 0.244 4 0 "[ .]" 1
78 1 7 GLN HA 1 7 GLN HG3 3.389 2.510 4.200 3.613 3.107 3.780 . 0 0 "[ .]" 1
79 1 7 GLN HA 1 10 ALA H 3.500 2.510 3.500 3.180 2.971 3.325 . 0 0 "[ .]" 1
80 1 7 GLN HA 1 10 ALA MB 2.500 . 4.000 2.362 2.190 2.498 . 0 0 "[ .]" 1
81 1 7 GLN QB 1 8 ARG H 3.500 2.510 4.500 3.114 2.768 3.570 . 0 0 "[ .]" 1
82 1 8 ARG H 1 8 ARG HA 2.500 . 2.950 2.948 2.943 2.953 0.003 2 0 "[ .]" 1
83 1 8 ARG H 1 8 ARG HB2 2.500 . 2.500 2.506 2.502 2.509 0.009 3 0 "[ .]" 1
84 1 8 ARG H 1 8 ARG HB3 2.500 . 2.520 2.530 2.529 2.532 0.012 5 0 "[ .]" 1
85 1 8 ARG H 1 8 ARG QD 5.000 3.510 6.000 4.457 4.397 4.534 . 0 0 "[ .]" 1
86 1 8 ARG H 1 8 ARG QG 3.501 2.510 4.500 4.108 4.093 4.125 . 0 0 "[ .]" 1
87 1 8 ARG H 1 9 LEU H 2.500 . 2.500 2.504 2.484 2.514 0.014 4 0 "[ .]" 1
88 1 8 ARG HA 1 8 ARG HB2 2.500 . 3.020 2.575 2.571 2.579 . 0 0 "[ .]" 1
89 1 8 ARG HA 1 8 ARG QD 5.000 3.510 6.000 3.847 3.306 4.234 0.204 1 0 "[ .]" 1
90 1 8 ARG HA 1 8 ARG HE 5.000 3.510 5.200 4.918 4.098 5.183 . 0 0 "[ .]" 1
91 1 8 ARG HA 1 9 LEU H 3.500 2.510 3.500 3.506 3.505 3.508 0.008 5 0 "[ .]" 1
92 1 8 ARG HA 1 11 ALA H 3.500 2.510 3.500 3.321 3.232 3.429 . 0 0 "[ .]" 1
93 1 8 ARG HA 1 12 ARG H 5.000 3.510 5.000 4.749 4.584 4.830 . 0 0 "[ .]" 1
94 1 8 ARG HB2 1 8 ARG HE 5.000 3.510 5.000 4.025 3.644 4.325 . 0 0 "[ .]" 1
95 1 8 ARG HB3 1 8 ARG HE 3.500 2.510 3.500 2.818 2.565 3.224 . 0 0 "[ .]" 1
96 1 8 ARG HB3 1 9 LEU H 2.500 . 2.500 2.508 2.504 2.510 0.010 1 0 "[ .]" 1
97 1 9 LEU H 1 9 LEU HA 2.500 . 2.950 2.949 2.944 2.952 0.002 4 0 "[ .]" 1
98 1 9 LEU H 1 9 LEU QB 2.500 . 3.500 2.305 2.202 2.394 . 0 0 "[ .]" 1
99 1 9 LEU H 1 9 LEU MD1 5.000 3.510 6.500 4.142 3.807 4.461 . 0 0 "[ .]" 1
100 1 9 LEU H 1 9 LEU MD2 3.500 2.510 5.080 3.475 2.847 3.769 . 0 0 "[ .]" 1
101 1 9 LEU H 1 9 LEU HG 3.500 2.510 3.870 3.017 2.686 3.506 . 0 0 "[ .]" 1
102 1 9 LEU H 1 10 ALA H 2.500 . 2.500 2.507 2.504 2.511 0.011 1 0 "[ .]" 1
103 1 9 LEU HA 1 9 LEU QB 2.500 . 3.500 2.453 2.193 2.551 . 0 0 "[ .]" 1
104 1 9 LEU HA 1 9 LEU HG 3.500 2.510 3.800 3.404 3.044 3.822 0.022 5 0 "[ .]" 1
105 1 9 LEU HA 1 11 ALA H 5.000 3.510 5.000 4.028 3.959 4.138 . 0 0 "[ .]" 1
106 1 9 LEU HA 1 12 ARG H 3.500 2.510 3.520 3.423 3.382 3.524 0.004 5 0 "[ .]" 1
107 1 9 LEU HA 1 12 ARG HB2 3.500 2.510 3.950 3.535 3.421 3.773 . 0 0 "[ .]" 1
108 1 9 LEU HA 1 12 ARG HB3 3.500 2.510 3.500 3.192 3.081 3.410 . 0 0 "[ .]" 1
109 1 9 LEU QB 1 10 ALA H 2.500 . 3.700 2.916 2.767 3.323 . 0 0 "[ .]" 1
110 1 9 LEU MD2 1 10 ALA H 5.000 3.510 6.500 4.486 3.956 4.771 . 0 0 "[ .]" 1
111 1 10 ALA H 1 10 ALA HA 2.500 . 2.900 2.937 2.936 2.939 0.039 5 0 "[ .]" 1
112 1 10 ALA H 1 10 ALA MB 2.500 . 4.000 2.267 2.266 2.268 . 0 0 "[ .]" 1
113 1 10 ALA H 1 11 ALA H 2.500 . 2.500 2.508 2.505 2.513 0.013 5 0 "[ .]" 1
114 1 10 ALA HA 1 11 ALA H 3.500 2.510 3.500 3.466 3.450 3.473 . 0 0 "[ .]" 1
115 1 10 ALA HA 1 12 ARG H 5.000 3.510 5.000 4.069 4.025 4.103 . 0 0 "[ .]" 1
116 1 10 ALA HA 1 13 LEU H 3.500 2.510 3.500 3.460 3.410 3.505 0.005 3 0 "[ .]" 1
117 1 10 ALA HA 1 13 LEU QB 2.500 . 3.880 2.479 2.366 2.632 . 0 0 "[ .]" 1
118 1 10 ALA HA 1 13 LEU QD 3.500 2.510 5.900 3.027 2.825 3.248 . 0 0 "[ .]" 1
119 1 11 ALA H 1 11 ALA HA 2.500 . 2.900 2.936 2.935 2.937 0.037 1 0 "[ .]" 1
120 1 11 ALA H 1 11 ALA MB 2.500 . 4.000 2.267 2.267 2.268 . 0 0 "[ .]" 1
121 1 11 ALA H 1 12 ARG H 2.500 . 2.500 2.510 2.509 2.513 0.013 1 0 "[ .]" 1
122 1 11 ALA HA 1 14 GLU H 3.500 2.510 3.610 3.428 3.298 3.589 . 0 0 "[ .]" 1
123 1 11 ALA HA 1 14 GLU HB2 3.500 2.510 3.500 2.910 2.751 3.265 . 0 0 "[ .]" 1
124 1 11 ALA HA 1 14 GLU HG2 5.000 3.510 5.000 4.924 4.585 5.010 0.010 3 0 "[ .]" 1
125 1 11 ALA HA 1 14 GLU HG3 5.000 3.510 5.000 4.966 4.922 5.005 0.005 5 0 "[ .]" 1
126 1 11 ALA MB 1 12 ARG H 2.500 . 4.000 2.761 2.722 2.792 . 0 0 "[ .]" 1
127 1 12 ARG H 1 12 ARG HA 2.500 . 2.960 2.969 2.966 2.974 0.014 5 0 "[ .]" 1
128 1 12 ARG H 1 12 ARG HB2 3.500 2.510 3.680 2.557 2.535 2.600 . 0 0 "[ .]" 1
129 1 12 ARG H 1 12 ARG HB3 2.500 . 2.500 2.507 2.502 2.512 0.012 5 0 "[ .]" 1
130 1 12 ARG H 1 12 ARG HD2 4.920 3.510 5.340 5.053 4.610 5.283 . 0 0 "[ .]" 1
131 1 12 ARG H 1 12 ARG HD3 4.920 3.510 5.340 4.811 4.602 5.127 . 0 0 "[ .]" 1
132 1 12 ARG H 1 12 ARG HG2 5.000 3.510 5.000 4.676 4.619 4.697 . 0 0 "[ .]" 1
133 1 12 ARG H 1 12 ARG HG3 5.000 3.510 5.000 4.591 4.562 4.704 . 0 0 "[ .]" 1
134 1 12 ARG H 1 13 LEU H 2.500 . 2.500 2.511 2.508 2.515 0.015 1 0 "[ .]" 1
135 1 12 ARG HA 1 12 ARG HB2 2.500 . 2.850 2.572 2.560 2.577 . 0 0 "[ .]" 1
136 1 12 ARG HA 1 12 ARG HD2 3.385 2.510 3.550 2.918 2.615 3.653 0.103 5 0 "[ .]" 1
137 1 12 ARG HA 1 12 ARG HD3 3.385 2.510 3.650 3.169 2.870 3.423 . 0 0 "[ .]" 1
138 1 12 ARG HA 1 12 ARG HE 5.000 3.510 5.300 5.139 5.022 5.296 . 0 0 "[ .]" 1
139 1 12 ARG HA 1 13 LEU H 3.500 2.510 3.500 3.524 3.522 3.525 0.025 5 0 "[ .]" 1
140 1 12 ARG HB2 1 12 ARG HE 5.000 3.510 5.000 4.637 4.299 5.060 0.060 5 0 "[ .]" 1
141 1 12 ARG HB2 1 13 LEU H 3.500 2.510 3.600 3.626 3.616 3.630 0.030 3 0 "[ .]" 1
142 1 12 ARG HB3 1 12 ARG HE 5.000 3.510 5.200 5.009 4.780 5.230 0.030 1 0 "[ .]" 1
143 1 12 ARG HB3 1 13 LEU H 2.500 . 2.590 2.285 2.267 2.300 . 0 0 "[ .]" 1
144 1 12 ARG HD2 1 12 ARG HE 2.500 . 2.990 2.739 2.351 3.009 0.019 5 0 "[ .]" 1
145 1 12 ARG HD3 1 12 ARG HE 2.500 . 2.920 2.615 2.386 2.945 0.025 3 0 "[ .]" 1
146 1 12 ARG HE 1 12 ARG HG2 3.500 2.510 3.550 2.961 2.772 3.199 . 0 0 "[ .]" 1
147 1 12 ARG HE 1 12 ARG HG3 3.387 2.510 3.600 3.314 2.928 3.560 . 0 0 "[ .]" 1
148 1 13 LEU H 1 13 LEU HA 2.500 . 2.930 2.883 2.875 2.904 . 0 0 "[ .]" 1
149 1 13 LEU H 1 13 LEU QB 2.500 . 3.500 2.213 2.206 2.218 . 0 0 "[ .]" 1
150 1 13 LEU H 1 13 LEU QD 3.500 2.510 5.900 3.870 3.850 3.882 . 0 0 "[ .]" 1
151 1 13 LEU HA 1 15 ALA H 5.000 3.510 5.000 4.362 4.347 4.388 . 0 0 "[ .]" 1
152 1 13 LEU HA 1 16 LEU H 3.500 2.510 3.600 3.576 3.524 3.605 0.005 5 0 "[ .]" 1
153 1 13 LEU HA 1 17 LYS H 5.000 3.510 5.000 4.302 4.203 4.406 . 0 0 "[ .]" 1
154 1 13 LEU QB 1 14 GLU H 2.500 . 3.500 2.917 2.903 2.936 . 0 0 "[ .]" 1
155 1 13 LEU QD 1 14 GLU H 5.000 3.510 7.400 3.907 3.904 3.911 . 0 0 "[ .]" 1
156 1 13 LEU HG 1 14 GLU H 3.500 2.510 3.510 3.512 3.504 3.516 0.006 5 0 "[ .]" 1
157 1 14 GLU H 1 14 GLU HA 2.500 . 2.900 2.940 2.936 2.950 0.050 2 0 "[ .]" 1
158 1 14 GLU H 1 14 GLU HB2 2.500 . 2.500 2.440 2.410 2.454 . 0 0 "[ .]" 1
159 1 14 GLU H 1 14 GLU HB3 2.500 . 2.550 2.564 2.557 2.583 0.033 2 0 "[ .]" 1
160 1 14 GLU H 1 14 GLU HG2 5.000 3.510 5.000 4.632 4.624 4.641 . 0 0 "[ .]" 1
161 1 14 GLU H 1 14 GLU HG3 5.000 3.510 5.000 4.608 4.579 4.701 . 0 0 "[ .]" 1
162 1 14 GLU H 1 15 ALA H 2.500 . 2.500 2.509 2.502 2.512 0.012 5 0 "[ .]" 1
163 1 14 GLU HA 1 14 GLU HB2 2.500 . 2.910 2.577 2.574 2.583 . 0 0 "[ .]" 1
164 1 14 GLU HA 1 14 GLU HB3 2.342 . 3.030 3.080 3.070 3.083 0.053 5 0 "[ .]" 1
165 1 14 GLU HA 1 14 GLU HG2 3.500 2.510 3.500 3.223 3.070 3.562 0.062 2 0 "[ .]" 1
166 1 14 GLU HA 1 14 GLU HG3 3.500 2.510 3.510 2.898 2.697 3.558 0.048 2 0 "[ .]" 1
167 1 14 GLU HA 1 15 ALA H 3.500 2.510 3.500 3.504 3.501 3.507 0.007 2 0 "[ .]" 1
168 1 14 GLU HA 1 16 LEU H 5.000 3.510 5.200 4.207 4.147 4.233 . 0 0 "[ .]" 1
169 1 14 GLU HA 1 17 LYS H 3.500 2.510 3.570 3.564 3.527 3.575 0.005 2 0 "[ .]" 1
170 1 14 GLU HA 1 17 LYS HB2 5.000 3.510 5.250 4.921 4.745 5.193 . 0 0 "[ .]" 1
171 1 14 GLU HA 1 17 LYS QD 3.388 2.510 4.540 3.582 2.898 3.928 . 0 0 "[ .]" 1
172 1 14 GLU HA 1 18 GLU H 5.000 3.510 5.000 4.936 4.795 5.016 0.016 5 0 "[ .]" 1
173 1 14 GLU HB2 1 15 ALA H 3.500 2.510 3.700 3.718 3.710 3.723 0.023 4 0 "[ .]" 1
174 1 14 GLU HB3 1 15 ALA H 2.500 . 2.550 2.531 2.517 2.552 0.002 2 0 "[ .]" 1
175 1 15 ALA H 1 15 ALA HA 2.500 . 2.890 2.931 2.928 2.932 0.042 5 0 "[ .]" 1
176 1 15 ALA H 1 15 ALA MB 2.500 . 4.000 2.268 2.267 2.269 . 0 0 "[ .]" 1
177 1 15 ALA H 1 16 LEU H 2.500 . 2.500 2.513 2.512 2.516 0.016 2 0 "[ .]" 1
178 1 15 ALA H 1 16 LEU QB 5.000 3.510 6.000 4.585 4.509 4.708 . 0 0 "[ .]" 1
179 1 15 ALA H 1 16 LEU QD 5.000 3.510 7.400 4.679 4.301 4.833 . 0 0 "[ .]" 1
180 1 15 ALA H 1 16 LEU HG 5.000 3.510 5.000 4.571 4.402 4.800 . 0 0 "[ .]" 1
181 1 15 ALA MB 1 16 LEU H 2.500 . 4.300 2.687 2.674 2.696 . 0 0 "[ .]" 1
182 1 16 LEU H 1 16 LEU HA 2.500 . 2.970 2.973 2.958 2.983 0.013 5 0 "[ .]" 1
183 1 16 LEU H 1 16 LEU QB 2.500 . 3.570 2.425 2.348 2.544 . 0 0 "[ .]" 1
184 1 16 LEU H 1 16 LEU QD 4.739 2.510 5.900 3.197 3.029 3.318 . 0 0 "[ .]" 1
185 1 16 LEU H 1 16 LEU HG 3.500 2.510 3.650 2.758 2.559 2.980 . 0 0 "[ .]" 1
186 1 16 LEU HA 1 16 LEU QB 2.500 . 3.500 2.475 2.422 2.508 . 0 0 "[ .]" 1
187 1 16 LEU HA 1 16 LEU HG 3.500 2.510 3.600 3.231 2.854 3.440 . 0 0 "[ .]" 1
188 1 16 LEU QD 1 17 LYS H 5.000 3.510 7.400 4.187 4.031 4.292 . 0 0 "[ .]" 1
189 1 17 LYS H 1 17 LYS HA 2.500 . 2.960 2.978 2.959 2.992 0.032 5 0 "[ .]" 1
190 1 17 LYS H 1 17 LYS HB3 2.500 . 2.780 2.544 2.442 2.634 . 0 0 "[ .]" 1
191 1 17 LYS H 1 17 LYS QG . 2.510 2.600 2.459 2.369 2.533 0.141 2 0 "[ .]" 1
192 1 17 LYS H 1 18 GLU H 2.500 . 2.700 2.585 2.480 2.661 . 0 0 "[ .]" 1
193 1 17 LYS HA 1 17 LYS HB3 3.500 2.510 3.500 2.608 2.571 2.657 . 0 0 "[ .]" 1
194 1 17 LYS HA 1 17 LYS QG 5.000 3.510 5.000 3.453 3.372 3.500 0.138 3 0 "[ .]" 1
195 1 17 LYS HA 1 18 GLU H 3.500 2.510 3.500 3.285 3.180 3.423 . 0 0 "[ .]" 1
196 1 17 LYS HA 1 19 ASN H 5.000 3.510 5.000 4.428 3.589 5.005 0.005 1 0 "[ .]" 1
197 1 17 LYS HA 1 20 GLY H 5.000 2.510 5.000 3.877 3.354 4.552 . 0 0 "[ .]" 1
198 1 17 LYS HB2 1 18 GLU H 5.000 3.510 5.000 4.408 4.213 4.524 . 0 0 "[ .]" 1
199 1 18 GLU H 1 18 GLU HA 2.500 . 2.980 2.882 2.793 2.999 0.019 2 0 "[ .]" 1
200 1 18 GLU H 1 18 GLU HB2 2.500 . 2.500 2.510 2.506 2.517 0.017 2 0 "[ .]" 1
201 1 18 GLU H 1 18 GLU HB3 2.500 . 2.500 2.507 2.504 2.510 0.010 2 0 "[ .]" 1
202 1 18 GLU H 1 18 GLU HG2 5.000 2.510 5.000 4.611 4.589 4.635 . 0 0 "[ .]" 1
203 1 18 GLU H 1 18 GLU HG3 5.000 2.510 5.000 4.629 4.604 4.653 . 0 0 "[ .]" 1
204 1 18 GLU H 1 19 ASN H 5.000 3.510 5.000 3.528 3.504 3.586 0.006 3 0 "[ .]" 1
205 1 18 GLU HA 1 18 GLU HB3 2.500 . 3.050 3.084 3.079 3.094 0.044 2 0 "[ .]" 1
206 1 18 GLU HA 1 18 GLU HG3 5.000 2.510 5.000 2.912 2.570 3.223 . 0 0 "[ .]" 1
207 1 18 GLU HA 1 19 ASN H 3.500 2.510 3.500 3.108 2.510 3.508 0.008 1 0 "[ .]" 1
208 1 19 ASN H 1 19 ASN HA 3.500 2.510 3.500 2.906 2.853 3.011 . 0 0 "[ .]" 1
209 1 19 ASN H 1 19 ASN QB 5.000 3.510 5.000 2.520 2.164 2.979 1.346 1 5 [+-***] 1
210 1 19 ASN HA 1 19 ASN QB . 2.510 3.500 2.518 2.407 2.610 0.103 4 0 "[ .]" 1
211 1 19 ASN HA 1 20 GLY H 5.000 3.510 5.000 3.535 3.520 3.543 . 0 0 "[ .]" 1
212 1 20 GLY H 1 20 GLY HA2 3.500 2.510 3.500 2.924 2.534 3.068 . 0 0 "[ .]" 1
213 1 20 GLY H 1 20 GLY HA3 3.500 2.510 3.500 2.823 2.641 3.065 . 0 0 "[ .]" 1
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