NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
527954 |
2l9i   |
17458 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2l9i
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 218
_Distance_constraint_stats_list.Viol_count 2
_Distance_constraint_stats_list.Viol_total 1.580
_Distance_constraint_stats_list.Viol_max 0.055
_Distance_constraint_stats_list.Viol_rms 0.0009
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0376
_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 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 3 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 4 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 5 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 6 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 7 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 8 THR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 9 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 10 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 11 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 12 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 13 THR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 14 THR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 15 LYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 16 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 17 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 18 LYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 19 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 20 LYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 21 LYS 0.055 0.055 14 0 "[ . 1 . 2 ]"
1 22 GLU 0.021 0.021 2 0 "[ . 1 . 2 ]"
1 23 VAL 0.021 0.021 2 0 "[ . 1 . 2 ]"
1 24 VAL 0.055 0.055 14 0 "[ . 1 . 2 ]"
1 25 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 26 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 27 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 28 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 29 ASN 0.000 0.000 . 0 "[ . 1 . 2 ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 SER H 1 3 ASP H 4.950 . 5.450 2.716 2.027 3.133 . 0 0 "[ . 1 . 2 ]" 1
2 1 2 SER HA 1 3 ASP H 4.100 . 4.600 3.477 3.178 3.673 . 0 0 "[ . 1 . 2 ]" 1
3 1 2 SER QB 1 3 ASP H 5.950 . 6.450 3.088 2.338 3.746 . 0 0 "[ . 1 . 2 ]" 1
4 1 3 ASP H 1 4 ALA H 4.220 . 4.720 2.733 2.194 3.174 . 0 0 "[ . 1 . 2 ]" 1
5 1 3 ASP H 1 4 ALA MB 10.220 . 10.720 4.343 3.857 4.740 . 0 0 "[ . 1 . 2 ]" 1
6 1 3 ASP H 1 6 VAL MG2 10.210 . 10.710 4.742 4.287 5.484 . 0 0 "[ . 1 . 2 ]" 1
7 1 3 ASP HA 1 6 VAL MG1 5.750 . 6.250 4.409 3.899 4.816 . 0 0 "[ . 1 . 2 ]" 1
8 1 3 ASP HA 1 7 ASP H 5.220 . 5.720 5.143 4.555 5.505 . 0 0 "[ . 1 . 2 ]" 1
9 1 3 ASP QB 1 4 ALA H 5.200 . 5.700 3.253 2.857 3.594 . 0 0 "[ . 1 . 2 ]" 1
10 1 3 ASP QB 1 4 ALA HA 5.360 . 5.860 4.483 4.158 4.828 . 0 0 "[ . 1 . 2 ]" 1
11 1 4 ALA HA 1 7 ASP H 4.940 . 5.440 3.529 3.107 4.094 . 0 0 "[ . 1 . 2 ]" 1
12 1 4 ALA HA 1 8 THR H 4.170 . 4.670 2.853 2.353 3.596 . 0 0 "[ . 1 . 2 ]" 1
13 1 4 ALA MB 1 6 VAL H 7.790 . 8.290 4.349 4.033 4.774 . 0 0 "[ . 1 . 2 ]" 1
14 1 4 ALA MB 1 7 ASP H 9.590 . 10.090 4.570 4.282 5.151 . 0 0 "[ . 1 . 2 ]" 1
15 1 5 ALA H 1 6 VAL H 3.650 . 4.150 2.666 2.324 3.136 . 0 0 "[ . 1 . 2 ]" 1
16 1 5 ALA H 1 7 ASP H 5.120 . 5.620 4.206 3.625 4.689 . 0 0 "[ . 1 . 2 ]" 1
17 1 5 ALA HA 1 6 VAL H 3.500 . 4.000 3.412 3.163 3.586 . 0 0 "[ . 1 . 2 ]" 1
18 1 5 ALA MB 1 6 VAL H 5.640 . 6.140 3.136 2.394 3.623 . 0 0 "[ . 1 . 2 ]" 1
19 1 5 ALA MB 1 7 ASP H 7.710 . 8.210 4.508 4.086 4.942 . 0 0 "[ . 1 . 2 ]" 1
20 1 6 VAL H 1 6 VAL HB 3.490 . 3.990 2.798 2.469 3.064 . 0 0 "[ . 1 . 2 ]" 1
21 1 6 VAL H 1 7 ASP H 3.820 . 4.210 2.385 1.948 2.938 . 0 0 "[ . 1 . 2 ]" 1
22 1 6 VAL H 1 8 THR H . . 5.940 3.524 3.081 4.232 . 0 0 "[ . 1 . 2 ]" 1
23 1 6 VAL HA 1 7 ASP H 3.210 . 3.710 3.107 2.781 3.385 . 0 0 "[ . 1 . 2 ]" 1
24 1 6 VAL HB 1 7 ASP H 3.870 . 4.370 3.896 3.585 4.121 . 0 0 "[ . 1 . 2 ]" 1
25 1 6 VAL MG1 1 7 ASP H 5.830 . 6.330 4.368 4.234 4.472 . 0 0 "[ . 1 . 2 ]" 1
26 1 6 VAL MG1 1 9 SER H 10.310 . 10.810 3.725 3.378 4.255 . 0 0 "[ . 1 . 2 ]" 1
27 1 6 VAL MG2 1 7 ASP H 6.360 . 6.860 4.182 3.946 4.451 . 0 0 "[ . 1 . 2 ]" 1
28 1 6 VAL MG2 1 7 ASP QB 9.890 . 10.390 5.473 5.363 5.646 . 0 0 "[ . 1 . 2 ]" 1
29 1 7 ASP H 1 8 THR H 3.300 . 3.800 2.759 2.360 3.083 . 0 0 "[ . 1 . 2 ]" 1
30 1 7 ASP H 1 8 THR MG 9.660 . 10.160 6.220 5.893 6.477 . 0 0 "[ . 1 . 2 ]" 1
31 1 7 ASP HA 1 8 THR H 3.780 . 4.280 2.643 2.388 3.065 . 0 0 "[ . 1 . 2 ]" 1
32 1 7 ASP QB 1 8 THR H 4.450 . 4.950 3.979 3.859 4.126 . 0 0 "[ . 1 . 2 ]" 1
33 1 7 ASP QB 1 9 SER H 6.670 . 7.170 5.059 4.518 5.648 . 0 0 "[ . 1 . 2 ]" 1
34 1 8 THR H 1 9 SER H 3.620 . 3.810 2.979 2.533 3.436 . 0 0 "[ . 1 . 2 ]" 1
35 1 8 THR HA 1 9 SER H 4.000 . 4.500 2.465 2.196 2.813 . 0 0 "[ . 1 . 2 ]" 1
36 1 8 THR MG 1 9 SER H 5.560 . 6.060 3.950 3.461 4.240 . 0 0 "[ . 1 . 2 ]" 1
37 1 8 THR MG 1 10 SER H 6.250 . 6.750 3.204 2.560 3.691 . 0 0 "[ . 1 . 2 ]" 1
38 1 8 THR MG 1 11 GLU H 6.250 . 6.750 2.895 2.019 3.775 . 0 0 "[ . 1 . 2 ]" 1
39 1 8 THR MG 1 11 GLU QG 7.700 . 8.200 2.585 2.003 3.859 . 0 0 "[ . 1 . 2 ]" 1
40 1 9 SER H 1 10 SER H 3.330 . 3.830 2.713 2.224 3.124 . 0 0 "[ . 1 . 2 ]" 1
41 1 9 SER H 1 11 GLU QB 7.790 . 8.290 5.858 5.140 6.298 . 0 0 "[ . 1 . 2 ]" 1
42 1 9 SER H 1 12 ILE HB 7.780 . 8.280 4.692 4.296 5.375 . 0 0 "[ . 1 . 2 ]" 1
43 1 9 SER H 1 12 ILE MD 7.680 . 8.180 5.440 4.920 6.037 . 0 0 "[ . 1 . 2 ]" 1
44 1 9 SER HA 1 10 SER H 3.590 . 4.090 3.466 3.169 3.579 . 0 0 "[ . 1 . 2 ]" 1
45 1 9 SER HA 1 11 GLU H 4.470 . 4.970 3.534 2.920 3.969 . 0 0 "[ . 1 . 2 ]" 1
46 1 9 SER HA 1 12 ILE H 3.330 . 3.830 3.211 2.664 3.365 . 0 0 "[ . 1 . 2 ]" 1
47 1 9 SER HA 1 12 ILE HB 7.800 . 8.300 2.225 1.870 2.766 . 0 0 "[ . 1 . 2 ]" 1
48 1 10 SER HA 1 11 GLU H 3.910 . 4.410 3.477 3.169 3.726 . 0 0 "[ . 1 . 2 ]" 1
49 1 10 SER HA 1 13 THR H 4.890 . 5.390 3.799 3.290 4.389 . 0 0 "[ . 1 . 2 ]" 1
50 1 10 SER QB 1 11 GLU H 4.230 . 4.730 3.178 2.817 3.588 . 0 0 "[ . 1 . 2 ]" 1
51 1 11 GLU H 1 11 GLU QB 2.980 . 3.480 2.449 2.010 2.653 . 0 0 "[ . 1 . 2 ]" 1
52 1 11 GLU H 1 11 GLU QG 4.130 . 4.630 2.879 2.241 3.915 . 0 0 "[ . 1 . 2 ]" 1
53 1 11 GLU H 1 12 ILE H 3.210 . 3.710 2.390 2.024 2.713 . 0 0 "[ . 1 . 2 ]" 1
54 1 11 GLU H 1 12 ILE HB 6.460 . 6.960 3.850 3.334 4.297 . 0 0 "[ . 1 . 2 ]" 1
55 1 11 GLU H 1 12 ILE MD 8.620 . 9.120 5.510 5.016 5.896 . 0 0 "[ . 1 . 2 ]" 1
56 1 11 GLU HA 1 12 ILE H 3.300 . 3.800 3.470 3.331 3.590 . 0 0 "[ . 1 . 2 ]" 1
57 1 11 GLU QB 1 12 ILE HA 5.150 . 5.650 3.969 3.531 4.402 . 0 0 "[ . 1 . 2 ]" 1
58 1 12 ILE H 1 12 ILE MD 5.010 . 5.510 3.981 3.802 4.249 . 0 0 "[ . 1 . 2 ]" 1
59 1 12 ILE HA 1 13 THR MG 5.070 . 5.570 4.332 4.098 4.447 . 0 0 "[ . 1 . 2 ]" 1
60 1 12 ILE HA 1 14 THR H 4.370 . 4.870 3.925 3.536 4.303 . 0 0 "[ . 1 . 2 ]" 1
61 1 12 ILE HA 1 15 LYS H 4.540 . 5.040 3.841 3.161 4.296 . 0 0 "[ . 1 . 2 ]" 1
62 1 12 ILE HA 1 16 ASP H 5.720 . 6.220 5.023 4.107 5.792 . 0 0 "[ . 1 . 2 ]" 1
63 1 12 ILE HB 1 13 THR HA 4.310 . 4.810 3.307 3.085 3.602 . 0 0 "[ . 1 . 2 ]" 1
64 1 12 ILE HB 1 13 THR HB 5.190 . 5.690 3.925 3.646 4.286 . 0 0 "[ . 1 . 2 ]" 1
65 1 12 ILE HB 1 15 LYS QD 3.960 . 4.460 2.798 2.368 3.150 . 0 0 "[ . 1 . 2 ]" 1
66 1 12 ILE HB 1 16 ASP H 9.790 . 10.290 3.925 3.379 4.552 . 0 0 "[ . 1 . 2 ]" 1
67 1 12 ILE MD 1 13 THR HA 5.020 . 5.520 4.035 3.105 4.451 . 0 0 "[ . 1 . 2 ]" 1
68 1 12 ILE MD 1 15 LYS H 7.750 . 8.250 5.070 3.983 5.779 . 0 0 "[ . 1 . 2 ]" 1
69 1 13 THR HA 1 17 LEU QB 5.860 . 6.360 5.186 4.778 5.472 . 0 0 "[ . 1 . 2 ]" 1
70 1 13 THR HB 1 16 ASP QB 4.540 . 5.040 4.087 3.782 4.210 . 0 0 "[ . 1 . 2 ]" 1
71 1 13 THR HB 1 17 LEU MD1 8.690 . 9.190 4.518 4.088 5.154 . 0 0 "[ . 1 . 2 ]" 1
72 1 13 THR MG 1 14 THR H 5.000 . 5.500 2.483 2.081 2.959 . 0 0 "[ . 1 . 2 ]" 1
73 1 13 THR MG 1 15 LYS H 6.430 . 6.930 4.626 4.294 4.917 . 0 0 "[ . 1 . 2 ]" 1
74 1 13 THR MG 1 16 ASP H 7.470 . 7.970 5.115 4.784 5.306 . 0 0 "[ . 1 . 2 ]" 1
75 1 14 THR HA 1 15 LYS H 3.410 . 3.910 3.517 3.337 3.748 . 0 0 "[ . 1 . 2 ]" 1
76 1 14 THR HA 1 17 LEU MD2 6.760 . 7.260 4.975 4.673 5.422 . 0 0 "[ . 1 . 2 ]" 1
77 1 14 THR MG 1 15 LYS H 5.490 . 5.990 3.761 3.263 4.136 . 0 0 "[ . 1 . 2 ]" 1
78 1 14 THR MG 1 16 ASP H 7.780 . 8.280 5.183 4.811 5.603 . 0 0 "[ . 1 . 2 ]" 1
79 1 14 THR MG 1 17 LEU H 4.960 . 5.460 4.245 4.028 4.425 . 0 0 "[ . 1 . 2 ]" 1
80 1 15 LYS H 1 15 LYS QB . . 3.790 2.540 2.246 2.742 . 0 0 "[ . 1 . 2 ]" 1
81 1 15 LYS H 1 15 LYS QG 4.770 . 5.270 2.283 1.906 2.805 . 0 0 "[ . 1 . 2 ]" 1
82 1 15 LYS H 1 16 ASP H 3.570 . 3.900 2.580 2.162 2.933 . 0 0 "[ . 1 . 2 ]" 1
83 1 15 LYS H 1 16 ASP QB 6.840 . 7.340 4.303 3.744 4.656 . 0 0 "[ . 1 . 2 ]" 1
84 1 15 LYS HA 1 16 ASP H 3.830 . 4.330 3.525 3.391 3.623 . 0 0 "[ . 1 . 2 ]" 1
85 1 15 LYS HA 1 19 GLU H 4.720 . 5.220 4.524 4.250 4.930 . 0 0 "[ . 1 . 2 ]" 1
86 1 15 LYS QB 1 16 ASP H 3.600 . 4.100 2.566 2.292 2.969 . 0 0 "[ . 1 . 2 ]" 1
87 1 15 LYS QB 1 16 ASP HA 6.370 . 6.870 4.045 3.911 4.327 . 0 0 "[ . 1 . 2 ]" 1
88 1 15 LYS QG 1 16 ASP H 5.480 . 5.980 4.051 3.729 4.252 . 0 0 "[ . 1 . 2 ]" 1
89 1 16 ASP H 1 17 LEU H 3.200 . 3.700 2.752 2.375 3.028 . 0 0 "[ . 1 . 2 ]" 1
90 1 16 ASP H 1 17 LEU QB 6.400 . 6.900 4.739 4.335 5.126 . 0 0 "[ . 1 . 2 ]" 1
91 1 16 ASP H 1 17 LEU MD1 9.670 . 10.170 5.207 4.565 5.879 . 0 0 "[ . 1 . 2 ]" 1
92 1 16 ASP H 1 17 LEU HG 5.490 . 5.990 4.781 4.174 5.405 . 0 0 "[ . 1 . 2 ]" 1
93 1 16 ASP HA 1 19 GLU H 4.680 . 5.180 3.353 3.051 3.679 . 0 0 "[ . 1 . 2 ]" 1
94 1 16 ASP HA 1 19 GLU QB 4.610 . 5.110 2.470 2.090 2.799 . 0 0 "[ . 1 . 2 ]" 1
95 1 16 ASP HA 1 20 LYS H 4.410 . 4.910 4.241 3.954 4.527 . 0 0 "[ . 1 . 2 ]" 1
96 1 16 ASP QB 1 17 LEU H 4.340 . 4.840 2.967 2.661 3.406 . 0 0 "[ . 1 . 2 ]" 1
97 1 16 ASP QB 1 20 LYS H 5.720 . 6.220 5.191 4.983 5.391 . 0 0 "[ . 1 . 2 ]" 1
98 1 17 LEU H 1 17 LEU QB 3.620 . 4.120 2.316 2.189 2.478 . 0 0 "[ . 1 . 2 ]" 1
99 1 17 LEU H 1 17 LEU MD2 5.450 . 5.950 4.014 3.681 4.359 . 0 0 "[ . 1 . 2 ]" 1
100 1 17 LEU H 1 17 LEU HG 3.410 . 3.910 2.823 2.474 3.154 . 0 0 "[ . 1 . 2 ]" 1
101 1 17 LEU H 1 18 LYS QD 4.600 . 5.100 4.088 3.654 4.290 . 0 0 "[ . 1 . 2 ]" 1
102 1 17 LEU HA 1 17 LEU HG 3.160 . 3.660 2.685 2.381 3.039 . 0 0 "[ . 1 . 2 ]" 1
103 1 17 LEU HA 1 18 LYS H 3.570 . 4.070 3.486 3.271 3.652 . 0 0 "[ . 1 . 2 ]" 1
104 1 17 LEU HA 1 19 GLU QB 4.510 . 5.010 4.208 4.071 4.374 . 0 0 "[ . 1 . 2 ]" 1
105 1 17 LEU HA 1 20 LYS QG 4.710 . 5.210 2.660 2.355 3.351 . 0 0 "[ . 1 . 2 ]" 1
106 1 17 LEU QB 1 18 LYS H 4.130 . 4.630 3.120 2.874 3.378 . 0 0 "[ . 1 . 2 ]" 1
107 1 17 LEU QB 1 18 LYS HA 6.090 . 6.590 4.388 4.102 4.715 . 0 0 "[ . 1 . 2 ]" 1
108 1 17 LEU MD1 1 18 LYS H 7.450 . 7.950 4.969 4.667 5.251 . 0 0 "[ . 1 . 2 ]" 1
109 1 17 LEU MD2 1 18 LYS H 6.710 . 7.210 4.956 4.721 5.297 . 0 0 "[ . 1 . 2 ]" 1
110 1 17 LEU MD2 1 20 LYS QD 6.110 . 6.610 4.299 3.847 4.676 . 0 0 "[ . 1 . 2 ]" 1
111 1 17 LEU MD2 1 20 LYS QE 8.910 . 9.410 4.308 3.732 4.844 . 0 0 "[ . 1 . 2 ]" 1
112 1 17 LEU HG 1 19 GLU H 5.600 . 6.100 5.712 5.474 5.934 . 0 0 "[ . 1 . 2 ]" 1
113 1 18 LYS H 1 18 LYS QB 2.960 . 3.460 2.243 2.040 2.638 . 0 0 "[ . 1 . 2 ]" 1
114 1 18 LYS H 1 19 GLU H 2.820 . 3.320 2.475 2.140 2.700 . 0 0 "[ . 1 . 2 ]" 1
115 1 18 LYS HA 1 19 GLU H 4.040 . 4.540 3.506 3.374 3.771 . 0 0 "[ . 1 . 2 ]" 1
116 1 18 LYS HA 1 20 LYS H 4.310 . 4.810 4.371 4.139 4.717 . 0 0 "[ . 1 . 2 ]" 1
117 1 18 LYS HA 1 22 GLU H 4.200 . 4.700 4.369 4.138 4.583 . 0 0 "[ . 1 . 2 ]" 1
118 1 18 LYS QB 1 19 GLU H 3.570 . 4.070 2.976 2.756 3.308 . 0 0 "[ . 1 . 2 ]" 1
119 1 18 LYS QD 1 19 GLU H 6.140 . 6.640 4.490 4.262 4.827 . 0 0 "[ . 1 . 2 ]" 1
120 1 18 LYS QG 1 19 GLU H 5.260 . 5.760 4.725 4.544 4.843 . 0 0 "[ . 1 . 2 ]" 1
121 1 19 GLU H 1 19 GLU QB 3.220 . 3.720 2.172 1.916 2.474 . 0 0 "[ . 1 . 2 ]" 1
122 1 19 GLU H 1 19 GLU QG 4.130 . 4.630 3.616 2.347 3.914 . 0 0 "[ . 1 . 2 ]" 1
123 1 19 GLU H 1 20 LYS H 2.980 . 3.050 2.581 2.226 2.728 . 0 0 "[ . 1 . 2 ]" 1
124 1 19 GLU H 1 20 LYS HA 5.640 . 6.140 5.240 5.034 5.446 . 0 0 "[ . 1 . 2 ]" 1
125 1 19 GLU HA 1 20 LYS H 3.460 . 3.960 3.539 3.372 3.635 . 0 0 "[ . 1 . 2 ]" 1
126 1 19 GLU HA 1 23 VAL MG1 6.230 . 6.730 4.665 4.300 4.982 . 0 0 "[ . 1 . 2 ]" 1
127 1 19 GLU QB 1 20 LYS H 3.640 . 4.140 2.406 1.991 2.775 . 0 0 "[ . 1 . 2 ]" 1
128 1 19 GLU QB 1 20 LYS HA 4.700 . 5.200 3.918 3.471 4.164 . 0 0 "[ . 1 . 2 ]" 1
129 1 19 GLU QG 1 20 LYS H 5.810 . 6.310 3.940 3.072 4.479 . 0 0 "[ . 1 . 2 ]" 1
130 1 20 LYS H 1 20 LYS QB 3.020 . 3.520 2.516 2.185 2.770 . 0 0 "[ . 1 . 2 ]" 1
131 1 20 LYS H 1 20 LYS QE 6.700 . 7.200 4.997 4.546 5.458 . 0 0 "[ . 1 . 2 ]" 1
132 1 20 LYS H 1 20 LYS QG 4.040 . 4.040 2.469 2.085 2.790 . 0 0 "[ . 1 . 2 ]" 1
133 1 20 LYS H 1 21 LYS H 3.250 . 3.510 2.787 2.531 3.073 . 0 0 "[ . 1 . 2 ]" 1
134 1 20 LYS H 1 23 VAL MG1 5.020 . 5.520 4.154 3.859 4.318 . 0 0 "[ . 1 . 2 ]" 1
135 1 20 LYS H 1 23 VAL MG2 9.140 . 9.640 6.225 5.926 6.569 . 0 0 "[ . 1 . 2 ]" 1
136 1 20 LYS HA 1 21 LYS H 3.580 . 4.080 3.391 3.212 3.540 . 0 0 "[ . 1 . 2 ]" 1
137 1 20 LYS HA 1 23 VAL H 4.300 . 4.800 3.939 3.685 4.133 . 0 0 "[ . 1 . 2 ]" 1
138 1 20 LYS HA 1 23 VAL HB 3.640 . 4.140 3.699 3.370 3.863 . 0 0 "[ . 1 . 2 ]" 1
139 1 20 LYS HA 1 23 VAL MG1 6.150 . 6.650 1.988 1.832 2.201 . 0 0 "[ . 1 . 2 ]" 1
140 1 20 LYS HA 1 23 VAL MG2 5.520 . 6.020 4.420 4.170 4.642 . 0 0 "[ . 1 . 2 ]" 1
141 1 20 LYS HA 1 24 VAL MG2 6.880 . 7.380 5.202 4.248 5.699 . 0 0 "[ . 1 . 2 ]" 1
142 1 20 LYS QD 1 23 VAL H 7.370 . 7.870 5.339 5.006 5.867 . 0 0 "[ . 1 . 2 ]" 1
143 1 20 LYS QE 1 24 VAL MG2 8.890 . 9.390 6.557 6.089 6.829 . 0 0 "[ . 1 . 2 ]" 1
144 1 21 LYS H 1 21 LYS QB 2.980 . 3.480 2.401 1.974 2.556 . 0 0 "[ . 1 . 2 ]" 1
145 1 21 LYS H 1 21 LYS QE 5.770 . 6.270 4.973 4.420 5.277 . 0 0 "[ . 1 . 2 ]" 1
146 1 21 LYS H 1 21 LYS QG 4.160 . 4.660 2.909 2.491 3.296 . 0 0 "[ . 1 . 2 ]" 1
147 1 21 LYS H 1 22 GLU H 2.950 . 3.450 2.257 2.008 2.579 . 0 0 "[ . 1 . 2 ]" 1
148 1 21 LYS H 1 22 GLU QB 5.440 . 5.940 3.993 3.650 4.474 . 0 0 "[ . 1 . 2 ]" 1
149 1 21 LYS H 1 23 VAL H 4.610 . 5.110 4.044 3.615 4.437 . 0 0 "[ . 1 . 2 ]" 1
150 1 21 LYS H 1 23 VAL MG1 8.170 . 8.670 3.948 3.525 4.370 . 0 0 "[ . 1 . 2 ]" 1
151 1 21 LYS H 1 23 VAL MG2 8.620 . 9.120 6.345 6.032 6.687 . 0 0 "[ . 1 . 2 ]" 1
152 1 21 LYS H 1 24 VAL H 3.990 . 4.490 4.286 4.080 4.545 0.055 14 0 "[ . 1 . 2 ]" 1
153 1 21 LYS H 1 24 VAL MG2 8.290 . 8.790 6.168 5.167 6.415 . 0 0 "[ . 1 . 2 ]" 1
154 1 21 LYS HA 1 22 GLU H 3.490 . 3.990 3.331 3.149 3.504 . 0 0 "[ . 1 . 2 ]" 1
155 1 21 LYS HA 1 23 VAL H 5.190 . 5.690 4.922 4.616 5.124 . 0 0 "[ . 1 . 2 ]" 1
156 1 21 LYS HA 1 24 VAL MG2 5.700 . 6.200 4.496 3.694 4.808 . 0 0 "[ . 1 . 2 ]" 1
157 1 21 LYS HA 1 25 GLU H 3.990 . 4.490 4.002 3.327 4.233 . 0 0 "[ . 1 . 2 ]" 1
158 1 21 LYS QB 1 22 GLU H 3.690 . 4.190 3.206 2.903 3.448 . 0 0 "[ . 1 . 2 ]" 1
159 1 22 GLU H 1 22 GLU QB 3.610 . 4.110 2.448 2.150 2.712 . 0 0 "[ . 1 . 2 ]" 1
160 1 22 GLU H 1 23 VAL H 3.230 . 3.730 2.177 1.779 2.459 0.021 2 0 "[ . 1 . 2 ]" 1
161 1 22 GLU H 1 24 VAL H 2.670 . 3.170 3.022 2.861 3.150 . 0 0 "[ . 1 . 2 ]" 1
162 1 22 GLU HA 1 23 VAL H 3.720 . 4.220 3.569 3.388 3.718 . 0 0 "[ . 1 . 2 ]" 1
163 1 22 GLU HA 1 24 VAL H 4.730 . 5.230 4.134 3.933 4.473 . 0 0 "[ . 1 . 2 ]" 1
164 1 22 GLU QB 1 23 VAL H 4.110 . 4.610 2.416 2.105 2.706 . 0 0 "[ . 1 . 2 ]" 1
165 1 23 VAL H 1 23 VAL HB 3.160 . 3.660 2.201 2.055 2.415 . 0 0 "[ . 1 . 2 ]" 1
166 1 23 VAL H 1 24 VAL H 3.250 . 3.740 2.691 2.427 2.955 . 0 0 "[ . 1 . 2 ]" 1
167 1 23 VAL H 1 25 GLU H . . 5.050 4.354 4.068 4.679 . 0 0 "[ . 1 . 2 ]" 1
168 1 23 VAL H 1 27 ALA MB 10.790 . 11.290 6.296 5.986 6.720 . 0 0 "[ . 1 . 2 ]" 1
169 1 23 VAL HA 1 26 GLU H 4.500 . 5.000 3.736 3.129 4.125 . 0 0 "[ . 1 . 2 ]" 1
170 1 23 VAL HA 1 26 GLU QG 5.740 . 6.240 3.950 2.953 4.794 . 0 0 "[ . 1 . 2 ]" 1
171 1 23 VAL HB 1 24 VAL H 3.480 . 3.980 3.652 3.467 3.826 . 0 0 "[ . 1 . 2 ]" 1
172 1 23 VAL MG1 1 26 GLU H 7.330 . 7.830 5.126 4.769 5.423 . 0 0 "[ . 1 . 2 ]" 1
173 1 23 VAL MG1 1 27 ALA H 6.240 . 6.740 4.984 4.548 5.411 . 0 0 "[ . 1 . 2 ]" 1
174 1 23 VAL MG2 1 24 VAL H 5.850 . 6.350 3.941 3.625 4.121 . 0 0 "[ . 1 . 2 ]" 1
175 1 23 VAL MG2 1 24 VAL HB 5.640 . 6.140 4.765 4.406 4.965 . 0 0 "[ . 1 . 2 ]" 1
176 1 23 VAL MG2 1 26 GLU H 9.060 . 9.560 5.011 4.409 5.394 . 0 0 "[ . 1 . 2 ]" 1
177 1 24 VAL H 1 24 VAL HB 3.110 . 3.610 2.519 2.107 2.941 . 0 0 "[ . 1 . 2 ]" 1
178 1 24 VAL H 1 25 GLU H 3.490 . 3.850 2.636 2.386 2.974 . 0 0 "[ . 1 . 2 ]" 1
179 1 24 VAL HA 1 25 GLU H 3.650 . 4.150 3.463 3.181 3.661 . 0 0 "[ . 1 . 2 ]" 1
180 1 24 VAL HA 1 26 GLU H 4.340 . 4.840 4.147 3.728 4.490 . 0 0 "[ . 1 . 2 ]" 1
181 1 24 VAL HA 1 27 ALA H 4.220 . 4.720 3.050 2.457 3.522 . 0 0 "[ . 1 . 2 ]" 1
182 1 24 VAL HA 1 27 ALA MB 5.310 . 5.810 2.438 2.017 2.977 . 0 0 "[ . 1 . 2 ]" 1
183 1 24 VAL MG1 1 25 GLU H 5.760 . 6.260 2.660 2.322 3.305 . 0 0 "[ . 1 . 2 ]" 1
184 1 24 VAL MG1 1 25 GLU HA 6.110 . 6.610 3.629 3.343 3.961 . 0 0 "[ . 1 . 2 ]" 1
185 1 24 VAL MG1 1 25 GLU QB 5.180 . 5.680 3.688 3.305 3.905 . 0 0 "[ . 1 . 2 ]" 1
186 1 24 VAL MG1 1 25 GLU QG 8.960 . 9.460 3.771 2.421 5.140 . 0 0 "[ . 1 . 2 ]" 1
187 1 24 VAL MG1 1 26 GLU H 7.710 . 8.210 4.681 4.384 5.105 . 0 0 "[ . 1 . 2 ]" 1
188 1 24 VAL MG2 1 25 GLU H 6.210 . 6.710 4.289 4.123 4.414 . 0 0 "[ . 1 . 2 ]" 1
189 1 24 VAL MG2 1 26 GLU H 8.890 . 9.390 5.415 5.144 5.701 . 0 0 "[ . 1 . 2 ]" 1
190 1 24 VAL MG2 1 27 ALA H 7.280 . 7.780 4.436 3.800 4.997 . 0 0 "[ . 1 . 2 ]" 1
191 1 24 VAL MG2 1 27 ALA MB 9.720 . 10.220 2.980 2.259 3.709 . 0 0 "[ . 1 . 2 ]" 1
192 1 25 GLU H 1 25 GLU QB 2.980 . 3.480 2.272 1.920 2.586 . 0 0 "[ . 1 . 2 ]" 1
193 1 25 GLU H 1 25 GLU QG 4.190 . 4.690 3.303 2.641 4.077 . 0 0 "[ . 1 . 2 ]" 1
194 1 25 GLU H 1 26 GLU H 3.200 . 3.700 2.495 2.239 2.920 . 0 0 "[ . 1 . 2 ]" 1
195 1 25 GLU H 1 27 ALA H 3.920 . 4.420 3.891 3.586 4.197 . 0 0 "[ . 1 . 2 ]" 1
196 1 25 GLU H 1 27 ALA MB 8.730 . 9.230 4.712 4.303 4.962 . 0 0 "[ . 1 . 2 ]" 1
197 1 25 GLU HA 1 25 GLU QG 3.380 . 3.880 2.561 2.192 3.101 . 0 0 "[ . 1 . 2 ]" 1
198 1 25 GLU HA 1 26 GLU H 3.440 . 3.940 3.523 3.378 3.677 . 0 0 "[ . 1 . 2 ]" 1
199 1 25 GLU HA 1 28 GLU H 4.420 . 4.920 3.342 2.965 3.637 . 0 0 "[ . 1 . 2 ]" 1
200 1 25 GLU HA 1 28 GLU QB 4.680 . 5.180 2.867 2.191 3.820 . 0 0 "[ . 1 . 2 ]" 1
201 1 25 GLU HA 1 29 ASN H 6.090 . 6.590 4.572 3.944 5.267 . 0 0 "[ . 1 . 2 ]" 1
202 1 25 GLU QG 1 26 GLU H 6.010 . 6.510 4.038 2.954 4.578 . 0 0 "[ . 1 . 2 ]" 1
203 1 26 GLU H 1 26 GLU QB 3.660 . 4.160 2.337 2.109 2.586 . 0 0 "[ . 1 . 2 ]" 1
204 1 26 GLU H 1 26 GLU QG 4.290 . 4.790 3.022 2.412 3.977 . 0 0 "[ . 1 . 2 ]" 1
205 1 26 GLU H 1 27 ALA H 2.970 . 3.470 2.631 2.278 2.908 . 0 0 "[ . 1 . 2 ]" 1
206 1 26 GLU H 1 27 ALA MB 7.590 . 8.090 4.304 3.938 4.566 . 0 0 "[ . 1 . 2 ]" 1
207 1 26 GLU HA 1 27 ALA H 3.650 . 4.150 3.521 3.337 3.665 . 0 0 "[ . 1 . 2 ]" 1
208 1 26 GLU HA 1 28 GLU H 5.060 . 5.560 4.060 3.638 4.433 . 0 0 "[ . 1 . 2 ]" 1
209 1 26 GLU HA 1 29 ASN H 4.980 . 5.480 3.258 2.617 4.101 . 0 0 "[ . 1 . 2 ]" 1
210 1 27 ALA H 1 29 ASN H 4.330 . 4.830 4.048 3.728 4.480 . 0 0 "[ . 1 . 2 ]" 1
211 1 27 ALA HA 1 28 GLU H 3.580 . 4.080 3.483 3.354 3.653 . 0 0 "[ . 1 . 2 ]" 1
212 1 27 ALA MB 1 28 GLU H 5.390 . 5.890 2.864 2.283 3.283 . 0 0 "[ . 1 . 2 ]" 1
213 1 27 ALA MB 1 28 GLU HA 6.630 . 7.130 4.150 3.841 4.388 . 0 0 "[ . 1 . 2 ]" 1
214 1 27 ALA MB 1 29 ASN H 7.880 . 8.380 4.560 4.288 4.891 . 0 0 "[ . 1 . 2 ]" 1
215 1 28 GLU H 1 28 GLU QG 4.560 . 5.060 3.275 2.355 4.113 . 0 0 "[ . 1 . 2 ]" 1
216 1 28 GLU H 1 29 ASN H 3.470 . 3.970 2.474 2.182 2.839 . 0 0 "[ . 1 . 2 ]" 1
217 1 28 GLU HA 1 29 ASN H 4.260 . 4.760 3.412 3.179 3.549 . 0 0 "[ . 1 . 2 ]" 1
218 1 28 GLU QB 1 29 ASN H 5.460 . 5.960 3.051 2.394 3.527 . 0 0 "[ . 1 . 2 ]" 1
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