NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
587145 |
2mvn   |
25276 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mvn
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 316
_Distance_constraint_stats_list.Viol_count 766
_Distance_constraint_stats_list.Viol_total 738.773
_Distance_constraint_stats_list.Viol_max 0.197
_Distance_constraint_stats_list.Viol_rms 0.0197
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0058
_Distance_constraint_stats_list.Viol_average_violations_only 0.0482
_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 PRO 0.534 0.146 2 0 "[ . 1 . 2]"
1 3 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 SER 0.467 0.096 17 0 "[ . 1 . 2]"
1 5 GLU 0.880 0.146 2 0 "[ . 1 . 2]"
1 6 ASP 0.780 0.156 8 0 "[ . 1 . 2]"
1 8 ASP 2.882 0.197 5 0 "[ . 1 . 2]"
1 9 ILE 2.819 0.197 5 0 "[ . 1 . 2]"
1 10 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 LEU 0.344 0.121 5 0 "[ . 1 . 2]"
1 12 PHE 0.022 0.022 19 0 "[ . 1 . 2]"
1 13 GLY 0.039 0.022 19 0 "[ . 1 . 2]"
1 14 SER 0.005 0.005 11 0 "[ . 1 . 2]"
1 15 ASP 1.447 0.120 5 0 "[ . 1 . 2]"
1 16 ASN 2.804 0.128 6 0 "[ . 1 . 2]"
1 17 GLU 2.199 0.149 10 0 "[ . 1 . 2]"
1 18 GLU 4.694 0.128 6 0 "[ . 1 . 2]"
1 19 GLU 4.952 0.157 11 0 "[ . 1 . 2]"
1 20 ASP 1.705 0.157 11 0 "[ . 1 . 2]"
1 21 LYS 4.590 0.135 4 0 "[ . 1 . 2]"
1 22 GLU 6.169 0.136 19 0 "[ . 1 . 2]"
1 23 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 ALA 2.177 0.123 12 0 "[ . 1 . 2]"
1 25 GLN 3.529 0.146 8 0 "[ . 1 . 2]"
1 26 LEU 6.594 0.136 19 0 "[ . 1 . 2]"
1 27 ARG 5.344 0.123 12 0 "[ . 1 . 2]"
1 28 GLU 2.364 0.076 6 0 "[ . 1 . 2]"
1 29 GLU 1.384 0.076 6 0 "[ . 1 . 2]"
1 30 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 LEU 0.305 0.062 10 0 "[ . 1 . 2]"
1 32 ARG 0.035 0.035 18 0 "[ . 1 . 2]"
1 33 GLN 1.106 0.124 9 0 "[ . 1 . 2]"
1 34 TYR 1.370 0.177 8 0 "[ . 1 . 2]"
1 35 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 GLU 0.998 0.097 1 0 "[ . 1 . 2]"
1 37 LYS 0.046 0.046 19 0 "[ . 1 . 2]"
1 38 LYS 1.460 0.127 20 0 "[ . 1 . 2]"
1 39 ALA 0.119 0.038 4 0 "[ . 1 . 2]"
1 40 LYS 0.026 0.020 14 0 "[ . 1 . 2]"
1 41 LYS 1.004 0.102 1 0 "[ . 1 . 2]"
1 42 PRO 0.577 0.098 13 0 "[ . 1 . 2]"
1 43 ALA 0.021 0.021 16 0 "[ . 1 . 2]"
1 44 LEU 0.052 0.052 2 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 31 LEU HB3 1 31 LEU HG 2.300 . 2.800 2.578 2.528 2.631 . 0 0 "[ . 1 . 2]" 1
2 1 38 LYS HD3 1 38 LYS HE3 2.440 . 3.080 2.186 2.038 2.509 . 0 0 "[ . 1 . 2]" 1
3 1 19 GLU HA 1 19 GLU HG3 2.090 . 2.380 2.430 2.370 2.456 0.076 11 0 "[ . 1 . 2]" 1
4 1 27 ARG HD3 1 27 ARG HG3 2.460 . 3.120 2.227 2.136 2.348 . 0 0 "[ . 1 . 2]" 1
5 1 27 ARG H 1 27 ARG HB3 2.800 . 3.800 2.037 1.907 2.146 . 0 0 "[ . 1 . 2]" 1
6 1 27 ARG H 1 27 ARG HD3 3.090 . 4.380 3.914 3.802 4.003 . 0 0 "[ . 1 . 2]" 1
7 1 42 PRO HB3 1 42 PRO HG3 2.360 . 2.920 2.311 2.272 2.342 . 0 0 "[ . 1 . 2]" 1
8 1 32 ARG HD3 1 32 ARG HG3 2.940 . 4.080 2.575 2.306 2.808 . 0 0 "[ . 1 . 2]" 1
9 1 22 GLU HB3 1 22 GLU HG3 2.420 . 2.940 2.600 2.454 2.673 . 0 0 "[ . 1 . 2]" 1
10 1 27 ARG HB3 1 27 ARG HD3 2.550 . 2.960 2.171 2.039 2.298 . 0 0 "[ . 1 . 2]" 1
11 1 22 GLU HA 1 25 GLN HG3 2.410 . 3.200 2.675 2.431 2.856 . 0 0 "[ . 1 . 2]" 1
12 1 30 ARG HB3 1 30 ARG HG2 2.420 . 3.040 2.172 2.104 2.326 . 0 0 "[ . 1 . 2]" 1
13 1 27 ARG HB3 1 27 ARG HG2 2.530 . 3.260 2.410 2.385 2.437 . 0 0 "[ . 1 . 2]" 1
14 1 5 GLU HB2 1 5 GLU HG3 2.180 . 2.560 2.232 2.111 2.645 0.085 17 0 "[ . 1 . 2]" 1
15 1 36 GLU HA 1 36 GLU HB3 2.140 . 2.480 2.477 2.414 2.504 0.024 19 0 "[ . 1 . 2]" 1
16 1 18 GLU HA 1 18 GLU HB3 2.090 . 2.750 2.253 2.100 2.404 . 0 0 "[ . 1 . 2]" 1
17 1 18 GLU HB3 1 19 GLU H 2.770 . 3.740 3.286 3.065 3.439 . 0 0 "[ . 1 . 2]" 1
18 1 19 GLU H 1 19 GLU HB3 2.380 . 2.960 2.176 1.987 2.260 . 0 0 "[ . 1 . 2]" 1
19 1 30 ARG HA 1 30 ARG HB3 2.330 . 2.860 2.508 2.448 2.574 . 0 0 "[ . 1 . 2]" 1
20 1 9 ILE HA 1 9 ILE MD 3.090 . 4.380 2.001 1.932 2.051 . 0 0 "[ . 1 . 2]" 1
21 1 18 GLU H 1 18 GLU HA 2.610 . 3.420 2.619 2.531 2.671 . 0 0 "[ . 1 . 2]" 1
22 1 15 ASP H 1 15 ASP HB2 3.460 . 4.420 3.187 2.375 3.681 . 0 0 "[ . 1 . 2]" 1
23 1 15 ASP H 1 15 ASP HB3 3.700 . 4.400 3.063 2.507 3.887 . 0 0 "[ . 1 . 2]" 1
24 1 22 GLU HA 1 22 GLU HG3 2.290 . 2.780 2.122 2.050 2.167 . 0 0 "[ . 1 . 2]" 1
25 1 27 ARG HD3 1 27 ARG HG2 2.410 . 3.020 2.264 2.136 2.399 . 0 0 "[ . 1 . 2]" 1
26 1 4 SER HA 1 4 SER HB3 2.270 . 2.740 2.181 2.130 2.391 . 0 0 "[ . 1 . 2]" 1
27 1 18 GLU HA 1 18 GLU HB3 2.120 . 2.620 2.178 2.054 2.270 . 0 0 "[ . 1 . 2]" 1
28 1 16 ASN HA 1 16 ASN HB3 2.640 . 3.480 2.341 2.203 2.412 . 0 0 "[ . 1 . 2]" 1
29 1 16 ASN HA 1 16 ASN HB2 2.580 . 3.360 2.387 2.301 2.690 . 0 0 "[ . 1 . 2]" 1
30 1 15 ASP H 1 16 ASN HB2 3.600 . 5.400 3.802 3.035 4.088 . 0 0 "[ . 1 . 2]" 1
31 1 21 LYS H 1 21 LYS HD3 3.580 . 5.360 3.475 2.034 3.630 . 0 0 "[ . 1 . 2]" 1
32 1 18 GLU HG3 1 19 GLU H 2.430 . 3.060 2.320 2.048 2.916 . 0 0 "[ . 1 . 2]" 1
33 1 19 GLU H 1 20 ASP HB2 3.900 . 6.000 3.757 3.631 3.894 . 0 0 "[ . 1 . 2]" 1
34 1 21 LYS HA 1 21 LYS HB3 2.340 . 2.880 2.152 2.123 2.171 . 0 0 "[ . 1 . 2]" 1
35 1 22 GLU HA 1 25 GLN H 2.810 . 3.820 2.380 2.267 2.490 . 0 0 "[ . 1 . 2]" 1
36 1 17 GLU HA 1 20 ASP HB2 3.610 . 5.420 2.910 1.912 4.237 . 0 0 "[ . 1 . 2]" 1
37 1 21 LYS H 1 21 LYS HA 2.620 . 3.440 2.475 2.454 2.493 . 0 0 "[ . 1 . 2]" 1
38 1 38 LYS HB3 1 38 LYS HD3 2.720 . 3.640 2.839 2.223 3.339 . 0 0 "[ . 1 . 2]" 1
39 1 27 ARG HA 1 27 ARG HD3 3.710 . 5.620 4.005 3.670 4.255 . 0 0 "[ . 1 . 2]" 1
40 1 32 ARG H 1 32 ARG HB3 2.660 . 3.520 2.918 2.274 3.248 . 0 0 "[ . 1 . 2]" 1
41 1 27 ARG HG2 1 31 LEU H 3.900 . 6.000 4.150 3.900 4.433 . 0 0 "[ . 1 . 2]" 1
42 1 18 GLU HB3 1 18 GLU HG3 2.000 . 2.400 2.357 2.125 2.481 0.081 20 0 "[ . 1 . 2]" 1
43 1 21 LYS HE3 1 21 LYS HG3 3.290 . 4.780 2.825 2.383 3.133 . 0 0 "[ . 1 . 2]" 1
44 1 5 GLU HA 1 6 ASP H 3.180 . 4.560 3.068 2.995 3.139 . 0 0 "[ . 1 . 2]" 1
45 1 40 LYS HE3 1 40 LYS HG3 3.710 . 5.620 3.218 2.414 4.228 . 0 0 "[ . 1 . 2]" 1
46 1 40 LYS HA 1 40 LYS HG3 3.900 . 6.000 3.233 2.449 3.911 . 0 0 "[ . 1 . 2]" 1
47 1 28 GLU HA 1 28 GLU HB3 2.580 . 2.760 2.421 2.337 2.514 . 0 0 "[ . 1 . 2]" 1
48 1 30 ARG HA 1 30 ARG HG3 2.570 . 3.385 3.018 2.864 3.289 . 0 0 "[ . 1 . 2]" 1
49 1 25 GLN HA 1 25 GLN HB3 2.150 . 2.500 2.488 2.413 2.535 0.035 8 0 "[ . 1 . 2]" 1
50 1 31 LEU MD1 1 32 ARG HB2 3.330 . 4.860 3.719 2.769 4.537 . 0 0 "[ . 1 . 2]" 1
51 1 38 LYS HA 1 41 LYS HG3 3.620 . 5.440 4.453 2.372 5.494 0.054 10 0 "[ . 1 . 2]" 1
52 1 28 GLU H 1 28 GLU HA 2.470 . 3.140 2.809 2.781 2.849 . 0 0 "[ . 1 . 2]" 1
53 1 20 ASP HA 1 23 ALA MB 3.210 . 3.500 2.089 1.824 2.316 . 0 0 "[ . 1 . 2]" 1
54 1 19 GLU HG3 1 21 LYS HD3 3.380 . 3.460 3.467 2.842 3.568 0.108 18 0 "[ . 1 . 2]" 1
55 1 28 GLU HA 1 31 LEU H 3.270 . 3.720 3.509 3.065 3.734 0.014 4 0 "[ . 1 . 2]" 1
56 1 28 GLU HA 1 31 LEU MD1 2.820 . 3.840 2.768 2.258 3.391 . 0 0 "[ . 1 . 2]" 1
57 1 30 ARG HA 1 30 ARG HG2 2.390 . 2.980 2.518 2.384 2.694 . 0 0 "[ . 1 . 2]" 1
58 1 31 LEU HA 1 31 LEU HB3 2.890 . 3.340 2.408 2.366 2.471 . 0 0 "[ . 1 . 2]" 1
59 1 40 LYS HA 1 40 LYS HG2 3.900 . 4.580 2.905 2.418 3.745 . 0 0 "[ . 1 . 2]" 1
60 1 22 GLU HA 1 22 GLU HB3 2.350 . 2.900 2.686 2.616 2.756 . 0 0 "[ . 1 . 2]" 1
61 1 5 GLU HA 1 5 GLU HG3 2.660 . 3.220 2.880 2.465 3.261 0.041 4 0 "[ . 1 . 2]" 1
62 1 24 ALA HA 1 27 ARG HD3 3.810 . 5.820 2.531 2.235 2.789 . 0 0 "[ . 1 . 2]" 1
63 1 40 LYS HA 1 40 LYS HD3 3.470 . 5.140 3.840 2.248 4.891 . 0 0 "[ . 1 . 2]" 1
64 1 5 GLU HA 1 8 ASP HB3 3.170 . 4.300 3.474 1.983 4.387 0.087 14 0 "[ . 1 . 2]" 1
65 1 23 ALA HA 1 26 LEU H 3.900 . 6.000 4.461 4.178 4.827 . 0 0 "[ . 1 . 2]" 1
66 1 23 ALA HA 1 27 ARG H 3.900 . 6.000 4.074 3.872 4.266 . 0 0 "[ . 1 . 2]" 1
67 1 35 ALA HA 1 35 ALA MB 2.340 . 2.880 2.128 2.113 2.148 . 0 0 "[ . 1 . 2]" 1
68 1 39 ALA HA 1 39 ALA MB 2.390 . 2.980 2.132 2.109 2.146 . 0 0 "[ . 1 . 2]" 1
69 1 29 GLU HA 1 29 GLU HG3 2.630 . 3.460 3.062 2.834 3.251 . 0 0 "[ . 1 . 2]" 1
70 1 24 ALA HA 1 25 GLN H 2.960 . 4.120 3.619 3.581 3.662 . 0 0 "[ . 1 . 2]" 1
71 1 14 SER HB3 1 15 ASP HB2 3.900 . 6.000 4.678 4.178 5.784 . 0 0 "[ . 1 . 2]" 1
72 1 9 ILE MG 1 10 ASP H 3.900 . 6.000 3.034 2.292 4.290 . 0 0 "[ . 1 . 2]" 1
73 1 9 ILE HA 1 9 ILE HG13 3.900 . 6.000 3.778 3.673 3.841 . 0 0 "[ . 1 . 2]" 1
74 1 8 ASP HA 1 9 ILE HA 3.900 . 6.000 4.618 4.359 5.252 . 0 0 "[ . 1 . 2]" 1
75 1 36 GLU H 1 36 GLU HA 2.520 . 3.240 2.794 2.750 2.846 . 0 0 "[ . 1 . 2]" 1
76 1 30 ARG H 1 30 ARG HG3 3.860 . 3.880 2.438 2.160 2.686 . 0 0 "[ . 1 . 2]" 1
77 1 24 ALA HA 1 28 GLU HG3 3.900 . 6.000 5.832 4.982 6.062 0.062 6 0 "[ . 1 . 2]" 1
78 1 19 GLU HA 1 21 LYS HG2 2.400 . 3.000 2.665 2.170 3.086 0.086 6 0 "[ . 1 . 2]" 1
79 1 2 PRO HA 1 5 GLU HB2 3.610 . 5.420 2.747 1.879 4.298 . 0 0 "[ . 1 . 2]" 1
80 1 14 SER HA 1 15 ASP H 3.390 . 4.000 3.286 2.098 3.574 . 0 0 "[ . 1 . 2]" 1
81 1 38 LYS HA 1 38 LYS HD3 2.580 . 3.630 3.444 2.646 3.757 0.127 20 0 "[ . 1 . 2]" 1
82 1 31 LEU MD1 1 32 ARG HG3 3.280 . 4.760 3.586 2.058 4.795 0.035 18 0 "[ . 1 . 2]" 1
83 1 34 TYR HA 1 38 LYS HE3 3.670 . 4.420 3.992 3.070 4.479 0.059 18 0 "[ . 1 . 2]" 1
84 1 42 PRO HA 1 42 PRO HB3 2.590 . 3.380 2.307 2.263 2.342 . 0 0 "[ . 1 . 2]" 1
85 1 14 SER H 1 14 SER HB3 3.900 . 6.000 3.619 2.708 4.091 . 0 0 "[ . 1 . 2]" 1
86 1 2 PRO HA 1 2 PRO HB3 3.000 . 3.780 2.284 2.191 2.321 . 0 0 "[ . 1 . 2]" 1
87 1 42 PRO HA 1 42 PRO HG3 2.980 . 4.160 3.463 2.848 4.075 . 0 0 "[ . 1 . 2]" 1
88 1 14 SER HB3 1 15 ASP H 3.490 . 4.440 3.861 3.150 4.445 0.005 11 0 "[ . 1 . 2]" 1
89 1 24 ALA HA 1 28 GLU HB3 3.250 . 4.700 4.567 4.223 4.740 0.040 17 0 "[ . 1 . 2]" 1
90 1 24 ALA HA 1 27 ARG HG2 3.160 . 4.520 4.342 4.073 4.525 0.005 9 0 "[ . 1 . 2]" 1
91 1 4 SER HA 1 4 SER HB3 2.860 . 3.920 2.488 2.368 3.053 . 0 0 "[ . 1 . 2]" 1
92 1 14 SER HA 1 14 SER HB3 2.350 . 2.900 2.430 2.360 2.502 . 0 0 "[ . 1 . 2]" 1
93 1 23 ALA HA 1 24 ALA H 3.780 . 5.760 3.510 3.484 3.554 . 0 0 "[ . 1 . 2]" 1
94 1 9 ILE HG12 1 9 ILE MG 3.000 . 4.200 3.210 3.199 3.221 . 0 0 "[ . 1 . 2]" 1
95 1 28 GLU HB3 1 31 LEU MD1 3.900 . 6.000 4.222 3.676 4.902 . 0 0 "[ . 1 . 2]" 1
96 1 17 GLU H 1 18 GLU HB3 3.200 . 4.600 4.526 4.093 4.706 0.106 4 0 "[ . 1 . 2]" 1
97 1 31 LEU HA 1 34 TYR HB3 2.480 . 3.160 2.533 2.178 3.222 0.062 10 0 "[ . 1 . 2]" 1
98 1 17 GLU H 1 17 GLU HG3 3.680 . 4.100 3.194 2.046 4.249 0.149 10 0 "[ . 1 . 2]" 1
99 1 42 PRO HA 1 43 ALA H 3.060 . 3.380 2.567 2.131 3.401 0.021 16 0 "[ . 1 . 2]" 1
100 1 26 LEU HA 1 26 LEU HG 2.680 . 3.520 3.054 2.924 3.124 . 0 0 "[ . 1 . 2]" 1
101 1 34 TYR HA 1 38 LYS HD3 2.950 . 4.000 3.173 1.936 4.105 0.105 11 0 "[ . 1 . 2]" 1
102 1 25 GLN HE22 1 25 GLN HG2 3.900 . 5.020 3.685 3.406 4.036 . 0 0 "[ . 1 . 2]" 1
103 1 25 GLN HE22 1 25 GLN HG3 3.900 . 5.200 3.885 3.391 4.086 . 0 0 "[ . 1 . 2]" 1
104 1 25 GLN H 1 25 GLN HG3 3.390 . 3.980 2.327 2.073 2.530 . 0 0 "[ . 1 . 2]" 1
105 1 36 GLU HA 1 36 GLU HG3 2.340 . 2.920 2.957 2.876 3.017 0.097 1 0 "[ . 1 . 2]" 1
106 1 21 LYS HD3 1 22 GLU HG3 3.150 . 4.690 4.559 2.757 4.767 0.077 15 0 "[ . 1 . 2]" 1
107 1 28 GLU HG3 1 29 GLU HG3 2.170 . 2.540 2.456 2.028 2.592 0.052 16 0 "[ . 1 . 2]" 1
108 1 25 GLN HB3 1 25 GLN HG3 2.720 . 2.980 2.998 2.987 3.005 0.025 19 0 "[ . 1 . 2]" 1
109 1 31 LEU HG 1 32 ARG H 3.540 . 5.280 2.968 2.612 3.414 . 0 0 "[ . 1 . 2]" 1
110 1 25 GLN HG3 1 26 LEU H 3.470 . 5.140 4.360 4.173 4.562 . 0 0 "[ . 1 . 2]" 1
111 1 28 GLU HB3 1 31 LEU HG 3.240 . 4.680 4.441 4.158 4.688 0.008 5 0 "[ . 1 . 2]" 1
112 1 22 GLU H 1 25 GLN HG3 3.900 . 6.000 4.914 4.465 5.434 . 0 0 "[ . 1 . 2]" 1
113 1 41 LYS HA 1 42 PRO HD3 . . 3.280 2.121 1.880 2.500 . 0 0 "[ . 1 . 2]" 1
114 1 24 ALA HA 1 27 ARG HB3 3.000 . 4.200 2.482 2.150 2.716 . 0 0 "[ . 1 . 2]" 1
115 1 25 GLN HG2 1 26 LEU H 3.520 . 5.240 4.870 4.787 4.985 . 0 0 "[ . 1 . 2]" 1
116 1 8 ASP HA 1 9 ILE H 2.950 . 3.360 3.289 2.454 3.462 0.102 7 0 "[ . 1 . 2]" 1
117 1 41 LYS HA 1 42 PRO HD2 . . 3.260 2.731 2.088 3.221 . 0 0 "[ . 1 . 2]" 1
118 1 15 ASP HB3 1 18 GLU HB3 2.840 . 3.880 2.952 1.919 3.870 . 0 0 "[ . 1 . 2]" 1
119 1 21 LYS HE3 1 22 GLU HA 3.190 . 4.630 4.445 3.988 4.685 0.055 4 0 "[ . 1 . 2]" 1
120 1 39 ALA HA 1 40 LYS H 3.630 . 5.460 3.453 3.149 3.625 . 0 0 "[ . 1 . 2]" 1
121 1 38 LYS HB3 1 39 ALA HA 3.180 . 4.490 4.346 3.996 4.528 0.038 4 0 "[ . 1 . 2]" 1
122 1 22 GLU HB3 1 26 LEU HG 2.440 . 3.080 2.337 2.167 2.546 . 0 0 "[ . 1 . 2]" 1
123 1 25 GLN H 1 25 GLN HB3 2.600 . 3.520 3.567 3.545 3.583 0.063 5 0 "[ . 1 . 2]" 1
124 1 41 LYS HD3 1 41 LYS HG2 2.280 . 2.760 2.457 2.373 2.862 0.102 1 0 "[ . 1 . 2]" 1
125 1 25 GLN HB3 1 25 GLN HG2 2.290 . 2.780 2.462 2.404 2.540 . 0 0 "[ . 1 . 2]" 1
126 1 25 GLN HB3 1 26 LEU H 3.150 . 3.320 3.170 3.094 3.271 . 0 0 "[ . 1 . 2]" 1
127 1 25 GLN HB3 1 26 LEU HG 2.950 . 4.130 4.174 4.135 4.214 0.084 8 0 "[ . 1 . 2]" 1
128 1 2 PRO HB3 1 5 GLU HB2 2.350 . 2.900 2.598 2.038 3.007 0.107 1 0 "[ . 1 . 2]" 1
129 1 42 PRO HB3 1 42 PRO HD3 3.660 . 4.900 3.693 2.895 4.086 . 0 0 "[ . 1 . 2]" 1
130 1 42 PRO HB3 1 42 PRO HD2 3.370 . 4.940 3.890 3.836 4.004 . 0 0 "[ . 1 . 2]" 1
131 1 38 LYS HA 1 41 LYS HB2 3.310 . 4.820 3.657 2.194 4.893 0.073 14 0 "[ . 1 . 2]" 1
132 1 21 LYS HB3 1 21 LYS HG3 2.690 . 3.580 2.982 2.671 3.056 . 0 0 "[ . 1 . 2]" 1
133 1 38 LYS HB3 1 38 LYS HD3 3.060 . 4.320 3.660 2.818 3.766 . 0 0 "[ . 1 . 2]" 1
134 1 21 LYS H 1 21 LYS HB3 3.410 . 4.040 2.738 2.529 2.834 . 0 0 "[ . 1 . 2]" 1
135 1 18 GLU H 1 18 GLU HB3 2.420 . 2.700 2.533 2.162 2.786 0.086 13 0 "[ . 1 . 2]" 1
136 1 28 GLU H 1 28 GLU HB3 2.680 . 2.960 2.529 2.336 2.640 . 0 0 "[ . 1 . 2]" 1
137 1 27 ARG HB3 1 28 GLU H 2.690 . 3.580 2.390 2.252 2.591 . 0 0 "[ . 1 . 2]" 1
138 1 22 GLU HB3 1 26 LEU H 2.590 . 3.590 3.596 3.470 3.674 0.084 6 0 "[ . 1 . 2]" 1
139 1 41 LYS HB3 1 42 PRO HD3 3.490 . 4.260 3.681 2.906 4.339 0.079 13 0 "[ . 1 . 2]" 1
140 1 27 ARG HG3 1 28 GLU H 3.340 . 4.880 4.372 4.229 4.538 . 0 0 "[ . 1 . 2]" 1
141 1 23 ALA H 1 23 ALA MB 2.770 . 3.500 2.249 2.232 2.275 . 0 0 "[ . 1 . 2]" 1
142 1 35 ALA H 1 35 ALA MB 2.580 . 3.360 2.228 2.201 2.266 . 0 0 "[ . 1 . 2]" 1
143 1 39 ALA H 1 39 ALA MB 3.050 . 3.760 2.283 2.236 2.391 . 0 0 "[ . 1 . 2]" 1
144 1 39 ALA MB 1 40 LYS H 3.300 . 4.800 2.719 2.266 3.331 . 0 0 "[ . 1 . 2]" 1
145 1 43 ALA MB 1 44 LEU H 3.700 . 5.360 2.950 1.817 3.647 . 0 0 "[ . 1 . 2]" 1
146 1 35 ALA MB 1 36 GLU H 2.710 . 3.550 2.338 2.177 2.477 . 0 0 "[ . 1 . 2]" 1
147 1 9 ILE HB 1 9 ILE MG 2.490 . 3.180 2.142 2.125 2.179 . 0 0 "[ . 1 . 2]" 1
148 1 9 ILE HA 1 9 ILE MG 2.970 . 4.140 2.450 2.368 2.608 . 0 0 "[ . 1 . 2]" 1
149 1 9 ILE H 1 9 ILE MG 3.900 . 6.000 3.845 3.789 4.097 . 0 0 "[ . 1 . 2]" 1
150 1 35 ALA MB 1 36 GLU HG3 2.670 . 3.600 3.054 2.806 3.352 . 0 0 "[ . 1 . 2]" 1
151 1 24 ALA MB 1 27 ARG HD3 3.380 . 4.960 3.791 3.258 4.077 . 0 0 "[ . 1 . 2]" 1
152 1 42 PRO HD2 1 42 PRO HG3 2.460 . 3.120 2.906 2.675 3.010 . 0 0 "[ . 1 . 2]" 1
153 1 42 PRO HD3 1 42 PRO HG3 2.570 . 3.260 2.301 2.266 2.346 . 0 0 "[ . 1 . 2]" 1
154 1 27 ARG HG2 1 28 GLU H 3.310 . 4.160 3.115 2.939 3.330 . 0 0 "[ . 1 . 2]" 1
155 1 41 LYS HA 1 42 PRO HG3 3.420 . 5.040 4.242 3.762 4.641 . 0 0 "[ . 1 . 2]" 1
156 1 21 LYS HD3 1 21 LYS HG3 2.810 . 3.820 2.298 2.201 2.395 . 0 0 "[ . 1 . 2]" 1
157 1 40 LYS HE3 1 40 LYS HG2 3.240 . 3.760 3.179 2.472 3.780 0.020 14 0 "[ . 1 . 2]" 1
158 1 21 LYS HA 1 21 LYS HB3 2.620 . 3.440 2.343 2.313 2.397 . 0 0 "[ . 1 . 2]" 1
159 1 8 ASP H 1 8 ASP HB3 2.830 . 3.860 2.593 2.270 3.097 . 0 0 "[ . 1 . 2]" 1
160 1 8 ASP HB3 1 9 ILE H 2.680 . 3.000 2.530 1.828 2.985 . 0 0 "[ . 1 . 2]" 1
161 1 27 ARG HD3 1 28 GLU HB3 2.980 . 4.180 4.210 4.181 4.238 0.058 15 0 "[ . 1 . 2]" 1
162 1 27 ARG HD3 1 28 GLU H 3.050 . 4.300 3.883 3.743 4.094 . 0 0 "[ . 1 . 2]" 1
163 1 21 LYS HB3 1 21 LYS HE3 3.010 . 4.220 3.407 3.162 3.626 . 0 0 "[ . 1 . 2]" 1
164 1 31 LEU HB3 1 31 LEU MD1 3.130 . 4.460 3.201 3.175 3.217 . 0 0 "[ . 1 . 2]" 1
165 1 15 ASP HB2 1 18 GLU HA 3.900 . 6.000 5.995 5.641 6.113 0.113 19 0 "[ . 1 . 2]" 1
166 1 8 ASP HB3 1 9 ILE HB 3.330 . 4.860 4.725 4.303 4.994 0.134 19 0 "[ . 1 . 2]" 1
167 1 15 ASP HA 1 15 ASP HB3 2.710 . 3.620 2.964 2.583 3.056 . 0 0 "[ . 1 . 2]" 1
168 1 15 ASP HB2 1 18 GLU HB3 3.000 . 4.200 3.890 3.415 4.320 0.120 5 0 "[ . 1 . 2]" 1
169 1 15 ASP HB2 1 18 GLU HG3 2.960 . 4.120 3.085 2.022 3.813 . 0 0 "[ . 1 . 2]" 1
170 1 8 ASP HB3 1 9 ILE HA 3.230 . 4.660 4.300 3.718 4.667 0.007 8 0 "[ . 1 . 2]" 1
171 1 41 LYS HB2 1 42 PRO HD3 3.660 . 5.520 4.402 2.906 5.000 . 0 0 "[ . 1 . 2]" 1
172 1 41 LYS HB3 1 42 PRO HD2 2.810 . 3.820 2.937 2.106 3.918 0.098 13 0 "[ . 1 . 2]" 1
173 1 41 LYS HB2 1 42 PRO HD2 3.190 . 4.580 3.932 2.025 4.615 0.035 13 0 "[ . 1 . 2]" 1
174 1 41 LYS HG2 1 42 PRO HD3 3.900 . 6.000 4.595 3.091 5.520 . 0 0 "[ . 1 . 2]" 1
175 1 41 LYS HG2 1 42 PRO HD2 3.530 . 5.260 4.313 1.985 5.322 0.062 4 0 "[ . 1 . 2]" 1
176 1 13 GLY HA3 1 16 ASN HA 3.640 . 5.480 4.107 3.038 5.496 0.016 12 0 "[ . 1 . 2]" 1
177 1 31 LEU H 1 31 LEU HB3 3.900 . 6.000 2.781 2.669 2.883 . 0 0 "[ . 1 . 2]" 1
178 1 15 ASP HB3 1 18 GLU HG3 3.260 . 4.720 2.022 1.758 2.405 0.042 9 0 "[ . 1 . 2]" 1
179 1 22 GLU HA 1 22 GLU HG3 2.360 . 2.920 2.351 2.246 2.457 . 0 0 "[ . 1 . 2]" 1
180 1 19 GLU HG3 1 21 LYS HG3 2.430 . 3.110 3.000 2.665 3.194 0.084 15 0 "[ . 1 . 2]" 1
181 1 22 GLU HG3 1 26 LEU HG 2.810 . 3.850 3.890 3.830 3.933 0.083 9 0 "[ . 1 . 2]" 1
182 1 22 GLU HG3 1 26 LEU H 2.980 . 4.340 4.429 4.372 4.476 0.136 19 0 "[ . 1 . 2]" 1
183 1 22 GLU H 1 22 GLU HG3 2.760 . 3.680 3.417 3.188 3.738 0.058 6 0 "[ . 1 . 2]" 1
184 1 2 PRO HA 1 5 GLU HG3 2.930 . 4.090 3.644 1.903 4.236 0.146 2 0 "[ . 1 . 2]" 1
185 1 36 GLU H 1 36 GLU HG3 2.830 . 3.860 2.269 2.025 2.523 . 0 0 "[ . 1 . 2]" 1
186 1 25 GLN HA 1 25 GLN HG2 2.520 . 3.240 2.430 2.272 2.558 . 0 0 "[ . 1 . 2]" 1
187 1 25 GLN H 1 25 GLN HG2 2.810 . 3.740 3.473 3.289 3.745 0.005 15 0 "[ . 1 . 2]" 1
188 1 20 ASP HB3 1 21 LYS H 3.900 . 6.000 2.746 2.352 2.952 . 0 0 "[ . 1 . 2]" 1
189 1 20 ASP H 1 20 ASP HB2 3.900 . 6.000 2.562 2.449 2.694 . 0 0 "[ . 1 . 2]" 1
190 1 16 ASN HB3 1 17 GLU H 3.900 . 6.000 3.051 2.635 3.848 . 0 0 "[ . 1 . 2]" 1
191 1 20 ASP H 1 20 ASP HB3 3.900 . 6.000 2.626 2.469 2.776 . 0 0 "[ . 1 . 2]" 1
192 1 9 ILE H 1 9 ILE HB . . 3.200 2.616 2.479 3.321 0.121 12 0 "[ . 1 . 2]" 1
193 1 17 GLU HA 1 20 ASP HB3 3.830 . 5.860 4.326 2.777 5.789 . 0 0 "[ . 1 . 2]" 1
194 1 16 ASN HB2 1 16 ASN HD21 3.320 . 4.840 2.754 2.257 3.586 . 0 0 "[ . 1 . 2]" 1
195 1 29 GLU H 1 29 GLU HG3 2.750 . 3.080 2.372 2.225 2.578 . 0 0 "[ . 1 . 2]" 1
196 1 28 GLU H 1 28 GLU HG3 2.720 . 3.560 2.892 2.342 3.287 . 0 0 "[ . 1 . 2]" 1
197 1 18 GLU H 1 18 GLU HG3 2.440 . 3.120 2.329 1.797 3.004 0.003 8 0 "[ . 1 . 2]" 1
198 1 16 ASN HB3 1 16 ASN HD21 3.210 . 4.620 3.345 2.282 3.615 . 0 0 "[ . 1 . 2]" 1
199 1 16 ASN HB3 1 16 ASN HD22 3.420 . 5.040 3.994 3.511 4.091 . 0 0 "[ . 1 . 2]" 1
200 1 16 ASN H 1 17 GLU HA 3.900 . 6.000 5.007 4.458 5.427 . 0 0 "[ . 1 . 2]" 1
201 1 11 LEU H 1 11 LEU HB3 2.660 . 3.520 2.152 2.059 2.245 . 0 0 "[ . 1 . 2]" 1
202 1 22 GLU H 1 22 GLU HA 2.400 . 3.000 2.513 2.484 2.552 . 0 0 "[ . 1 . 2]" 1
203 1 9 ILE MD 1 10 ASP H 3.260 . 4.720 2.932 2.270 3.934 . 0 0 "[ . 1 . 2]" 1
204 1 25 GLN H 1 26 LEU H 2.720 . 3.640 2.524 2.448 2.584 . 0 0 "[ . 1 . 2]" 1
205 1 9 ILE H 1 9 ILE HA 2.420 . 3.040 2.529 2.145 2.567 . 0 0 "[ . 1 . 2]" 1
206 1 18 GLU H 1 19 GLU H 2.670 . 3.540 2.218 2.084 2.370 . 0 0 "[ . 1 . 2]" 1
207 1 16 ASN H 1 18 GLU HB3 3.490 . 5.180 5.115 4.616 5.308 0.128 6 0 "[ . 1 . 2]" 1
208 1 30 ARG H 1 31 LEU H 3.070 . 4.340 2.357 2.292 2.450 . 0 0 "[ . 1 . 2]" 1
209 1 9 ILE H 1 9 ILE HA 2.430 . 3.060 2.534 2.148 2.574 . 0 0 "[ . 1 . 2]" 1
210 1 17 GLU HG3 1 18 GLU H 2.460 . 3.120 2.282 1.788 2.986 0.012 18 0 "[ . 1 . 2]" 1
211 1 13 GLY HA2 1 14 SER H 2.980 . 4.160 2.510 2.137 3.267 . 0 0 "[ . 1 . 2]" 1
212 1 40 LYS QB 1 41 LYS H 3.620 . 5.440 3.173 2.390 3.943 . 0 0 "[ . 1 . 2]" 1
213 1 16 ASN HA 1 19 GLU H 3.020 . 4.260 3.369 2.802 3.914 . 0 0 "[ . 1 . 2]" 1
214 1 20 ASP H 1 20 ASP HA 2.870 . 3.940 2.783 2.753 2.824 . 0 0 "[ . 1 . 2]" 1
215 1 24 ALA H 1 24 ALA HA 2.500 . 3.200 2.855 2.811 2.903 . 0 0 "[ . 1 . 2]" 1
216 1 19 GLU H 1 19 GLU HA 2.550 . 3.300 2.903 2.864 2.937 . 0 0 "[ . 1 . 2]" 1
217 1 19 GLU HA 1 20 ASP H 2.540 . 3.280 3.079 2.855 3.233 . 0 0 "[ . 1 . 2]" 1
218 1 38 LYS HA 1 39 ALA H 2.940 . 4.010 3.416 3.284 3.562 . 0 0 "[ . 1 . 2]" 1
219 1 19 GLU H 1 20 ASP H 2.740 . 3.680 2.662 2.447 2.865 . 0 0 "[ . 1 . 2]" 1
220 1 16 ASN HA 1 17 GLU H 2.510 . 3.380 3.426 3.393 3.463 0.083 13 0 "[ . 1 . 2]" 1
221 1 17 GLU H 1 18 GLU H 3.420 . 4.860 2.299 2.141 2.498 . 0 0 "[ . 1 . 2]" 1
222 1 19 GLU H 1 21 LYS HG3 3.900 . 6.000 5.191 4.781 5.811 . 0 0 "[ . 1 . 2]" 1
223 1 15 ASP HB3 1 19 GLU H 3.010 . 4.220 3.929 3.297 4.332 0.112 14 0 "[ . 1 . 2]" 1
224 1 26 LEU H 1 26 LEU HG 2.880 . 3.960 2.036 2.003 2.099 . 0 0 "[ . 1 . 2]" 1
225 1 26 LEU H 1 27 ARG HB3 3.250 . 4.700 4.562 4.443 4.663 . 0 0 "[ . 1 . 2]" 1
226 1 6 ASP H 1 8 ASP H 2.960 . 4.120 3.738 3.209 4.276 0.156 8 0 "[ . 1 . 2]" 1
227 1 29 GLU H 1 31 LEU H 3.050 . 4.300 4.210 3.978 4.349 0.049 11 0 "[ . 1 . 2]" 1
228 1 18 GLU H 1 19 GLU H 2.880 . 3.960 2.394 2.157 2.576 . 0 0 "[ . 1 . 2]" 1
229 1 26 LEU H 1 27 ARG H 2.940 . 4.080 2.721 2.645 2.797 . 0 0 "[ . 1 . 2]" 1
230 1 26 LEU H 1 26 LEU HA 2.450 . 3.100 2.795 2.781 2.819 . 0 0 "[ . 1 . 2]" 1
231 1 18 GLU HG3 1 19 GLU H 2.470 . 3.170 2.741 2.148 3.276 0.106 13 0 "[ . 1 . 2]" 1
232 1 24 ALA H 1 27 ARG HB3 3.090 . 4.530 4.614 4.543 4.653 0.123 12 0 "[ . 1 . 2]" 1
233 1 19 GLU H 1 19 GLU HB3 2.350 . 2.900 2.634 2.230 2.826 . 0 0 "[ . 1 . 2]" 1
234 1 19 GLU HB3 1 20 ASP H 2.560 . 3.590 3.666 3.557 3.747 0.157 11 0 "[ . 1 . 2]" 1
235 1 20 ASP H 1 21 LYS HG3 3.120 . 4.440 4.124 3.689 4.503 0.063 11 0 "[ . 1 . 2]" 1
236 1 15 ASP HB3 1 17 GLU H 2.870 . 3.940 3.181 2.310 3.941 0.001 7 0 "[ . 1 . 2]" 1
237 1 26 LEU HG 1 27 ARG H 2.790 . 3.950 4.031 4.010 4.058 0.108 15 0 "[ . 1 . 2]" 1
238 1 31 LEU H 1 34 TYR HB3 3.900 . 6.000 5.208 4.764 5.987 . 0 0 "[ . 1 . 2]" 1
239 1 44 LEU H 1 44 LEU HG 2.780 . 3.760 2.942 2.000 3.812 0.052 2 0 "[ . 1 . 2]" 1
240 1 42 PRO HB3 1 43 ALA H 3.780 . 5.760 3.998 2.646 4.667 . 0 0 "[ . 1 . 2]" 1
241 1 9 ILE HB 1 10 ASP H 3.900 . 6.000 3.725 2.063 4.409 . 0 0 "[ . 1 . 2]" 1
242 1 9 ILE HA 1 10 ASP H 3.490 . 5.180 2.568 2.083 3.610 . 0 0 "[ . 1 . 2]" 1
243 1 24 ALA H 1 25 GLN HG3 3.900 . 6.000 4.588 4.218 4.845 . 0 0 "[ . 1 . 2]" 1
244 1 16 ASN H 1 16 ASN HB3 3.230 . 4.660 3.269 2.473 3.928 . 0 0 "[ . 1 . 2]" 1
245 1 28 GLU H 1 31 LEU H 3.520 . 5.240 4.879 4.651 5.119 . 0 0 "[ . 1 . 2]" 1
246 1 30 ARG H 1 31 LEU H 3.520 . 5.240 2.665 2.524 2.825 . 0 0 "[ . 1 . 2]" 1
247 1 24 ALA H 1 26 LEU H 3.870 . 5.940 4.501 4.314 4.749 . 0 0 "[ . 1 . 2]" 1
248 1 9 ILE HG12 1 10 ASP H 3.800 . 5.800 4.839 4.039 5.231 . 0 0 "[ . 1 . 2]" 1
249 1 15 ASP HA 1 16 ASN H 2.780 . 3.760 2.959 2.030 3.553 . 0 0 "[ . 1 . 2]" 1
250 1 16 ASN H 1 16 ASN HA 2.750 . 3.700 2.545 2.145 2.924 . 0 0 "[ . 1 . 2]" 1
251 1 35 ALA H 1 36 GLU H 3.060 . 4.260 2.724 2.539 2.894 . 0 0 "[ . 1 . 2]" 1
252 1 38 LYS HB3 1 39 ALA H 3.200 . 4.330 3.798 2.713 4.102 . 0 0 "[ . 1 . 2]" 1
253 1 33 GLN HB3 1 35 ALA H 3.900 . 6.000 5.668 5.460 5.893 . 0 0 "[ . 1 . 2]" 1
254 1 5 GLU H 1 5 GLU HB2 3.520 . 5.240 2.493 2.372 2.680 . 0 0 "[ . 1 . 2]" 1
255 1 4 SER HA 1 5 GLU H 3.040 . 4.280 3.158 2.516 3.474 . 0 0 "[ . 1 . 2]" 1
256 1 5 GLU H 1 5 GLU HB3 3.790 . 5.780 3.445 2.431 3.706 . 0 0 "[ . 1 . 2]" 1
257 1 5 GLU H 1 5 GLU HG3 3.550 . 5.300 2.831 1.966 4.420 . 0 0 "[ . 1 . 2]" 1
258 1 9 ILE HB 1 11 LEU H 3.890 . 5.980 5.645 4.493 6.101 0.121 5 0 "[ . 1 . 2]" 1
259 1 19 GLU HG3 1 23 ALA H 3.510 . 5.220 4.079 3.493 4.702 . 0 0 "[ . 1 . 2]" 1
260 1 22 GLU HB3 1 23 ALA H 2.890 . 3.980 3.695 3.421 3.805 . 0 0 "[ . 1 . 2]" 1
261 1 35 ALA H 1 35 ALA HA 2.470 . 3.140 2.814 2.769 2.854 . 0 0 "[ . 1 . 2]" 1
262 1 41 LYS H 1 41 LYS HB2 3.850 . 5.900 2.674 2.277 3.803 . 0 0 "[ . 1 . 2]" 1
263 1 40 LYS HA 1 41 LYS H 3.390 . 4.980 3.013 2.096 3.550 . 0 0 "[ . 1 . 2]" 1
264 1 20 ASP HA 1 23 ALA H 3.640 . 5.480 3.060 2.825 3.299 . 0 0 "[ . 1 . 2]" 1
265 1 21 LYS H 1 21 LYS HD3 3.900 . 6.000 4.294 4.078 4.475 . 0 0 "[ . 1 . 2]" 1
266 1 21 LYS H 1 21 LYS HA 2.990 . 4.180 2.722 2.698 2.758 . 0 0 "[ . 1 . 2]" 1
267 1 21 LYS H 1 21 LYS HG3 2.960 . 4.120 2.519 2.119 3.022 . 0 0 "[ . 1 . 2]" 1
268 1 4 SER H 1 4 SER HB3 3.900 . 6.000 3.492 2.525 4.102 . 0 0 "[ . 1 . 2]" 1
269 1 24 ALA MB 1 25 GLN H 2.670 . 3.580 2.389 2.282 2.568 . 0 0 "[ . 1 . 2]" 1
270 1 3 GLY HA3 1 4 SER H 3.550 . 5.300 2.475 2.120 3.488 . 0 0 "[ . 1 . 2]" 1
271 1 16 ASN HD21 1 17 GLU HA 3.900 . 6.020 5.381 3.285 6.105 0.085 12 0 "[ . 1 . 2]" 1
272 1 13 GLY HA3 1 14 SER H 3.720 . 5.640 2.839 2.080 3.523 . 0 0 "[ . 1 . 2]" 1
273 1 33 GLN HB3 1 33 GLN HE22 3.480 . 5.160 4.528 3.822 5.284 0.124 9 0 "[ . 1 . 2]" 1
274 1 33 GLN HE22 1 33 GLN HG3 2.870 . 3.940 3.623 3.458 3.997 0.057 2 0 "[ . 1 . 2]" 1
275 1 12 PHE H 1 13 GLY H 3.160 . 4.520 2.210 1.778 2.633 0.022 19 0 "[ . 1 . 2]" 1
276 1 33 GLN HB3 1 33 GLN HE21 3.070 . 4.340 4.018 2.758 4.396 0.056 7 0 "[ . 1 . 2]" 1
277 1 33 GLN HE21 1 33 GLN HG3 2.750 . 3.700 2.569 2.170 3.478 . 0 0 "[ . 1 . 2]" 1
278 1 25 GLN HA 1 25 GLN HE21 3.390 . 4.980 4.292 3.892 4.620 . 0 0 "[ . 1 . 2]" 1
279 1 16 ASN HA 1 16 ASN HD21 2.810 . 3.820 2.491 1.763 3.834 0.037 6 0 "[ . 1 . 2]" 1
280 1 16 ASN HD21 1 19 GLU HB3 3.160 . 4.550 4.097 2.843 4.626 0.076 9 0 "[ . 1 . 2]" 1
281 1 25 GLN HB3 1 25 GLN HE22 3.460 . 5.120 3.826 3.322 4.686 . 0 0 "[ . 1 . 2]" 1
282 1 25 GLN HB3 1 25 GLN HE21 3.460 . 5.120 2.765 1.757 4.405 0.043 5 0 "[ . 1 . 2]" 1
283 1 25 GLN HA 1 25 GLN HE22 3.620 . 5.540 5.585 5.387 5.686 0.146 8 0 "[ . 1 . 2]" 1
284 1 25 GLN H 1 25 GLN HA 2.660 . 2.780 2.756 2.742 2.789 0.009 15 0 "[ . 1 . 2]" 1
285 1 28 GLU HB3 1 29 GLU H 2.830 . 3.890 3.930 3.851 3.966 0.076 6 0 "[ . 1 . 2]" 1
286 1 21 LYS HD3 1 22 GLU H 2.770 . 3.740 3.696 2.039 3.875 0.135 4 0 "[ . 1 . 2]" 1
287 1 27 ARG H 1 27 ARG HB3 2.640 . 3.480 2.373 2.200 2.504 . 0 0 "[ . 1 . 2]" 1
288 1 27 ARG H 1 27 ARG HD3 3.200 . 4.630 4.627 4.368 4.681 0.051 3 0 "[ . 1 . 2]" 1
289 1 26 LEU HB3 1 27 ARG H 2.570 . 3.370 3.421 3.384 3.460 0.090 5 0 "[ . 1 . 2]" 1
290 1 27 ARG H 1 27 ARG HA 2.650 . 3.500 2.765 2.734 2.789 . 0 0 "[ . 1 . 2]" 1
291 1 21 LYS HG3 1 22 GLU H 2.740 . 3.710 1.753 1.685 2.186 0.115 5 0 "[ . 1 . 2]" 1
292 1 18 GLU H 1 18 GLU HA 2.380 . 2.960 2.841 2.788 2.892 . 0 0 "[ . 1 . 2]" 1
293 1 15 ASP HB3 1 18 GLU H 3.100 . 4.400 2.546 2.326 2.844 . 0 0 "[ . 1 . 2]" 1
294 1 16 ASN HA 1 18 GLU H 2.880 . 4.040 3.985 3.722 4.144 0.104 19 0 "[ . 1 . 2]" 1
295 1 33 GLN H 1 34 TYR H 2.720 . 3.640 2.635 2.485 2.814 . 0 0 "[ . 1 . 2]" 1
296 1 4 SER HA 1 6 ASP H 2.730 . 3.660 3.602 3.243 3.756 0.096 17 0 "[ . 1 . 2]" 1
297 1 22 GLU H 1 22 GLU HB2 2.360 . 2.920 2.325 2.231 2.402 . 0 0 "[ . 1 . 2]" 1
298 1 33 GLN HB2 1 34 TYR H 2.500 . 3.200 2.627 2.295 3.174 . 0 0 "[ . 1 . 2]" 1
299 1 34 TYR H 1 34 TYR HB3 2.460 . 3.120 2.608 2.398 3.297 0.177 8 0 "[ . 1 . 2]" 1
300 1 33 GLN HA 1 34 TYR H 2.630 . 3.460 3.479 3.421 3.517 0.057 8 0 "[ . 1 . 2]" 1
301 1 16 ASN H 1 18 GLU HG3 3.900 . 6.000 3.744 2.628 5.283 . 0 0 "[ . 1 . 2]" 1
302 1 15 ASP HB2 1 16 ASN H 3.600 . 5.400 3.698 2.022 4.350 . 0 0 "[ . 1 . 2]" 1
303 1 33 GLN H 1 33 GLN HG3 2.840 . 3.880 2.983 1.982 3.947 0.067 9 0 "[ . 1 . 2]" 1
304 1 33 GLN H 1 33 GLN HB2 2.590 . 3.380 2.467 2.154 2.669 . 0 0 "[ . 1 . 2]" 1
305 1 15 ASP HB3 1 16 ASN H 2.970 . 4.160 2.877 1.828 3.934 . 0 0 "[ . 1 . 2]" 1
306 1 25 GLN H 1 26 LEU H 2.910 . 4.020 2.990 2.886 3.082 . 0 0 "[ . 1 . 2]" 1
307 1 23 ALA H 1 25 GLN H 3.410 . 5.020 4.145 4.023 4.296 . 0 0 "[ . 1 . 2]" 1
308 1 9 ILE H 1 9 ILE HG13 3.380 . 4.960 3.919 3.607 4.449 . 0 0 "[ . 1 . 2]" 1
309 1 36 GLU HB3 1 37 LYS H 3.000 . 4.070 3.587 3.232 3.982 . 0 0 "[ . 1 . 2]" 1
310 1 30 ARG H 1 30 ARG HD3 3.460 . 5.120 4.603 3.819 5.038 . 0 0 "[ . 1 . 2]" 1
311 1 38 LYS H 1 38 LYS HA 2.900 . 4.000 2.863 2.816 2.916 . 0 0 "[ . 1 . 2]" 1
312 1 30 ARG H 1 30 ARG HA 2.410 . 3.020 2.831 2.803 2.854 . 0 0 "[ . 1 . 2]" 1
313 1 8 ASP H 1 9 ILE HG12 2.870 . 4.070 4.051 3.313 4.267 0.197 5 0 "[ . 1 . 2]" 1
314 1 9 ILE H 1 9 ILE HG12 2.770 . 3.740 2.527 2.129 3.262 . 0 0 "[ . 1 . 2]" 1
315 1 36 GLU HG3 1 37 LYS H 3.260 . 4.650 4.371 4.038 4.696 0.046 19 0 "[ . 1 . 2]" 1
316 1 40 LYS H 1 40 LYS HB2 2.580 . 3.360 2.588 2.136 3.157 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 30
_Distance_constraint_stats_list.Viol_count 49
_Distance_constraint_stats_list.Viol_total 46.562
_Distance_constraint_stats_list.Viol_max 0.122
_Distance_constraint_stats_list.Viol_rms 0.0163
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0039
_Distance_constraint_stats_list.Viol_average_violations_only 0.0475
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 21 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 ALA 1.601 0.122 1 0 "[ . 1 . 2]"
1 24 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 ARG 1.800 0.122 1 0 "[ . 1 . 2]"
1 28 GLU 0.008 0.008 15 0 "[ . 1 . 2]"
1 29 GLU 0.046 0.032 16 0 "[ . 1 . 2]"
1 30 ARG 0.006 0.006 14 0 "[ . 1 . 2]"
1 31 LEU 0.209 0.059 11 0 "[ . 1 . 2]"
1 32 ARG 0.008 0.008 15 0 "[ . 1 . 2]"
1 33 GLN 0.046 0.032 16 0 "[ . 1 . 2]"
1 34 TYR 0.230 0.041 7 0 "[ . 1 . 2]"
1 35 ALA 0.244 0.074 1 0 "[ . 1 . 2]"
1 36 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 LYS 0.223 0.041 7 0 "[ . 1 . 2]"
1 39 ALA 0.235 0.074 1 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 21 LYS O 1 25 GLN H 2.000 . 2.500 1.903 1.774 2.258 . 0 0 "[ . 1 . 2]" 2
2 1 21 LYS O 1 25 GLN N 3.000 2.500 3.500 2.869 2.737 3.229 . 0 0 "[ . 1 . 2]" 2
3 1 22 GLU O 1 26 LEU H 2.000 . 2.500 1.944 1.758 2.262 . 0 0 "[ . 1 . 2]" 2
4 1 22 GLU O 1 26 LEU N 3.000 2.500 3.500 2.815 2.680 3.069 . 0 0 "[ . 1 . 2]" 2
5 1 23 ALA O 1 27 ARG H 2.000 . 2.500 2.580 2.523 2.622 0.122 1 0 "[ . 1 . 2]" 2
6 1 23 ALA O 1 27 ARG N 3.000 2.500 3.500 3.403 3.326 3.465 . 0 0 "[ . 1 . 2]" 2
7 1 24 ALA O 1 28 GLU H 2.000 . 2.500 1.823 1.697 1.975 . 0 0 "[ . 1 . 2]" 2
8 1 24 ALA O 1 28 GLU N 3.000 2.500 3.500 2.784 2.683 2.913 . 0 0 "[ . 1 . 2]" 2
9 1 25 GLN O 1 29 GLU H 2.000 . 2.500 1.924 1.670 2.358 . 0 0 "[ . 1 . 2]" 2
10 1 25 GLN O 1 29 GLU N 3.000 2.500 3.500 2.878 2.624 3.293 . 0 0 "[ . 1 . 2]" 2
11 1 26 LEU O 1 30 ARG H 2.000 . 2.500 2.054 1.801 2.430 . 0 0 "[ . 1 . 2]" 2
12 1 26 LEU O 1 30 ARG N 3.000 2.500 3.500 2.968 2.770 3.299 . 0 0 "[ . 1 . 2]" 2
13 1 27 ARG O 1 31 LEU H 2.000 . 2.500 2.207 1.778 2.559 0.059 11 0 "[ . 1 . 2]" 2
14 1 27 ARG O 1 31 LEU N 3.000 2.500 3.500 3.140 2.706 3.523 0.023 11 0 "[ . 1 . 2]" 2
15 1 28 GLU O 1 32 ARG H 2.000 . 2.500 2.100 1.754 2.508 0.008 15 0 "[ . 1 . 2]" 2
16 1 28 GLU O 1 32 ARG N 3.000 2.500 3.500 2.964 2.655 3.349 . 0 0 "[ . 1 . 2]" 2
17 1 29 GLU O 1 33 GLN H 2.000 . 2.500 2.098 1.772 2.532 0.032 16 0 "[ . 1 . 2]" 2
18 1 29 GLU O 1 33 GLN N 3.000 2.500 3.500 3.049 2.738 3.476 . 0 0 "[ . 1 . 2]" 2
19 1 30 ARG O 1 34 TYR H 2.000 . 2.500 2.110 1.827 2.506 0.006 14 0 "[ . 1 . 2]" 2
20 1 30 ARG O 1 34 TYR N 3.000 2.500 3.500 3.017 2.747 3.415 . 0 0 "[ . 1 . 2]" 2
21 1 31 LEU O 1 35 ALA H 2.000 . 2.500 2.089 1.765 2.510 0.010 9 0 "[ . 1 . 2]" 2
22 1 31 LEU O 1 35 ALA N 3.000 2.500 3.500 3.005 2.727 3.363 . 0 0 "[ . 1 . 2]" 2
23 1 32 ARG O 1 36 GLU H 2.000 . 2.500 1.884 1.669 2.327 . 0 0 "[ . 1 . 2]" 2
24 1 32 ARG O 1 36 GLU N 3.000 2.500 3.500 2.850 2.652 3.288 . 0 0 "[ . 1 . 2]" 2
25 1 33 GLN O 1 37 LYS H 2.000 . 2.500 2.010 1.740 2.495 . 0 0 "[ . 1 . 2]" 2
26 1 33 GLN O 1 37 LYS N 3.000 2.500 3.500 2.907 2.701 3.334 . 0 0 "[ . 1 . 2]" 2
27 1 34 TYR O 1 38 LYS H 2.000 . 2.500 2.329 1.822 2.541 0.041 7 0 "[ . 1 . 2]" 2
28 1 34 TYR O 1 38 LYS N 3.000 2.500 3.500 3.195 2.793 3.483 . 0 0 "[ . 1 . 2]" 2
29 1 35 ALA O 1 39 ALA H 2.000 . 2.500 2.237 1.835 2.574 0.074 1 0 "[ . 1 . 2]" 2
30 1 35 ALA O 1 39 ALA N 3.000 2.500 3.500 3.013 2.724 3.388 . 0 0 "[ . 1 . 2]" 2
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