NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
443686 |
2kfe   |
16178 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kfe
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 217
_Distance_constraint_stats_list.Viol_count 1237
_Distance_constraint_stats_list.Viol_total 1778.004
_Distance_constraint_stats_list.Viol_max 0.201
_Distance_constraint_stats_list.Viol_rms 0.0429
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0205
_Distance_constraint_stats_list.Viol_average_violations_only 0.0719
_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 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 ARG 3.103 0.092 11 0 "[ . 1 . 2]"
1 3 GLY 0.774 0.043 17 0 "[ . 1 . 2]"
1 4 ARG 5.499 0.137 14 0 "[ . 1 . 2]"
1 5 GLU 1.884 0.081 14 0 "[ . 1 . 2]"
1 6 PHE 1.288 0.045 13 0 "[ . 1 . 2]"
1 7 MET 3.788 0.097 18 0 "[ . 1 . 2]"
1 8 SER 6.020 0.147 16 0 "[ . 1 . 2]"
1 9 ASN 8.916 0.159 18 0 "[ . 1 . 2]"
1 10 LEU 8.658 0.164 16 0 "[ . 1 . 2]"
1 11 LYS 5.200 0.164 16 0 "[ . 1 . 2]"
1 12 GLU 12.983 0.168 1 0 "[ . 1 . 2]"
1 13 LYS 18.674 0.201 6 0 "[ . 1 . 2]"
1 14 LEU 11.797 0.186 16 0 "[ . 1 . 2]"
1 15 SER 5.708 0.186 16 0 "[ . 1 . 2]"
1 16 GLY 2.331 0.103 20 0 "[ . 1 . 2]"
1 17 VAL 7.724 0.171 1 0 "[ . 1 . 2]"
1 18 LYS 4.431 0.190 15 0 "[ . 1 . 2]"
1 19 GLU 3.419 0.196 18 0 "[ . 1 . 2]"
1 20 LYS 6.193 0.196 18 0 "[ . 1 . 2]"
1 21 MET 9.544 0.180 18 0 "[ . 1 . 2]"
1 22 LYS 5.988 0.158 11 0 "[ . 1 . 2]"
1 23 ASN 7.915 0.158 11 0 "[ . 1 . 2]"
1 24 SER 2.781 0.123 14 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 1 GLY QA 1 2 ARG H . . 4.360 2.332 2.114 2.796 . 0 0 "[ . 1 . 2]" 1
2 1 1 GLY QA 1 3 GLY H . . 6.380 3.057 2.981 3.492 . 0 0 "[ . 1 . 2]" 1
3 1 2 ARG H 1 2 ARG HB3 . . 2.400 2.490 2.486 2.492 0.092 11 0 "[ . 1 . 2]" 1
4 1 2 ARG H 1 2 ARG QD . . 5.850 1.931 1.920 1.949 . 0 0 "[ . 1 . 2]" 1
5 1 2 ARG H 1 2 ARG HG2 . . 2.930 2.796 2.759 2.937 0.007 17 0 "[ . 1 . 2]" 1
6 1 2 ARG H 1 3 GLY H . . 5.220 2.690 2.687 2.694 . 0 0 "[ . 1 . 2]" 1
7 1 2 ARG HA 1 3 GLY H . . 3.550 3.447 3.445 3.449 . 0 0 "[ . 1 . 2]" 1
8 1 2 ARG HA 1 5 GLU H . . 4.320 4.330 4.254 4.340 0.020 20 0 "[ . 1 . 2]" 1
9 1 2 ARG HB2 1 3 GLY H . . 4.010 4.049 4.046 4.053 0.043 17 0 "[ . 1 . 2]" 1
10 1 2 ARG HB3 1 3 GLY H . . 4.260 4.112 4.108 4.116 . 0 0 "[ . 1 . 2]" 1
11 1 2 ARG QD 1 3 GLY H . . 6.380 3.357 3.103 3.397 . 0 0 "[ . 1 . 2]" 1
12 1 2 ARG QD 1 4 ARG HB2 . . 6.380 6.392 6.359 6.400 0.020 20 0 "[ . 1 . 2]" 1
13 1 2 ARG HG2 1 3 GLY H . . 2.830 2.252 2.232 2.330 . 0 0 "[ . 1 . 2]" 1
14 1 2 ARG HG3 1 3 GLY H . . 5.100 3.964 3.940 4.053 . 0 0 "[ . 1 . 2]" 1
15 1 3 GLY H 1 4 ARG H . . 3.760 2.068 2.049 2.133 . 0 0 "[ . 1 . 2]" 1
16 1 3 GLY H 1 4 ARG QD . . 6.380 5.652 5.478 5.831 . 0 0 "[ . 1 . 2]" 1
17 1 3 GLY H 1 6 PHE QD . . 7.630 5.752 5.013 6.440 . 0 0 "[ . 1 . 2]" 1
18 1 3 GLY QA 1 5 GLU H . . 6.010 4.015 3.814 4.077 . 0 0 "[ . 1 . 2]" 1
19 1 3 GLY QA 1 6 PHE H . . 3.280 3.236 3.166 3.273 . 0 0 "[ . 1 . 2]" 1
20 1 3 GLY QA 1 6 PHE QB . . 6.420 2.218 2.153 2.341 . 0 0 "[ . 1 . 2]" 1
21 1 3 GLY QA 1 7 MET H . . 5.670 3.659 3.527 3.872 . 0 0 "[ . 1 . 2]" 1
22 1 4 ARG H 1 4 ARG HA . . 2.900 2.843 2.824 2.849 . 0 0 "[ . 1 . 2]" 1
23 1 4 ARG H 1 4 ARG HB2 . . 2.400 2.521 2.514 2.537 0.137 14 0 "[ . 1 . 2]" 1
24 1 4 ARG H 1 4 ARG HG3 . . 2.400 2.451 2.443 2.456 0.056 14 0 "[ . 1 . 2]" 1
25 1 4 ARG HA 1 7 MET H . . 3.760 3.775 3.765 3.783 0.023 17 0 "[ . 1 . 2]" 1
26 1 4 ARG HA 1 7 MET HG2 . . 5.500 2.551 2.494 2.596 . 0 0 "[ . 1 . 2]" 1
27 1 4 ARG HB2 1 5 GLU H . . 3.420 2.689 2.581 2.887 . 0 0 "[ . 1 . 2]" 1
28 1 4 ARG QD 1 5 GLU H . . 6.380 5.151 5.000 5.442 . 0 0 "[ . 1 . 2]" 1
29 1 4 ARG HG2 1 5 GLU H . . 4.660 4.735 4.725 4.741 0.081 14 0 "[ . 1 . 2]" 1
30 1 4 ARG HG3 1 5 GLU H . . 4.880 4.293 4.254 4.393 . 0 0 "[ . 1 . 2]" 1
31 1 5 GLU H 1 5 GLU HA . . 3.140 2.903 2.893 2.910 . 0 0 "[ . 1 . 2]" 1
32 1 5 GLU QB 1 6 PHE H . . 3.280 3.273 3.153 3.292 0.012 17 0 "[ . 1 . 2]" 1
33 1 5 GLU QB 1 9 ASN HD21 . . 6.380 6.380 6.353 6.383 0.003 15 0 "[ . 1 . 2]" 1
34 1 5 GLU QG 1 6 PHE H . . 6.380 4.380 4.313 4.435 . 0 0 "[ . 1 . 2]" 1
35 1 5 GLU QG 1 9 ASN HD21 . . 6.380 5.576 5.509 5.648 . 0 0 "[ . 1 . 2]" 1
36 1 5 GLU QG 1 9 ASN HD22 . . 6.380 6.373 6.249 6.382 0.002 7 0 "[ . 1 . 2]" 1
37 1 6 PHE H 1 6 PHE HA . . 3.140 2.918 2.897 2.922 . 0 0 "[ . 1 . 2]" 1
38 1 6 PHE HA 1 9 ASN H . . 3.950 3.569 3.561 3.591 . 0 0 "[ . 1 . 2]" 1
39 1 6 PHE HA 1 9 ASN HB2 . . 3.730 3.751 3.738 3.755 0.025 17 0 "[ . 1 . 2]" 1
40 1 6 PHE HA 1 9 ASN HB3 . . 2.550 2.590 2.581 2.595 0.045 13 0 "[ . 1 . 2]" 1
41 1 6 PHE HA 1 9 ASN HD21 . . 5.500 3.555 3.542 3.586 . 0 0 "[ . 1 . 2]" 1
42 1 6 PHE QB 1 7 MET H . . 4.490 2.634 2.497 2.734 . 0 0 "[ . 1 . 2]" 1
43 1 6 PHE QB 1 7 MET HG2 . . 6.380 4.276 4.169 4.329 . 0 0 "[ . 1 . 2]" 1
44 1 6 PHE QB 1 9 ASN H . . 5.920 5.136 5.069 5.179 . 0 0 "[ . 1 . 2]" 1
45 1 6 PHE QD 1 7 MET H . . 7.630 4.010 3.260 4.628 . 0 0 "[ . 1 . 2]" 1
46 1 6 PHE QD 1 7 MET HG2 . . 7.630 5.621 4.937 6.134 . 0 0 "[ . 1 . 2]" 1
47 1 6 PHE QD 1 10 LEU HB3 . . 7.630 5.411 4.403 5.901 . 0 0 "[ . 1 . 2]" 1
48 1 6 PHE QD 1 10 LEU QD . . 9.730 3.477 2.522 4.324 . 0 0 "[ . 1 . 2]" 1
49 1 6 PHE QE 1 10 LEU HB3 . . 7.630 6.164 4.802 7.631 0.001 6 0 "[ . 1 . 2]" 1
50 1 6 PHE QE 1 10 LEU QD . . 9.730 3.260 1.939 5.082 . 0 0 "[ . 1 . 2]" 1
51 1 6 PHE HZ 1 10 LEU QD . . 7.600 4.231 2.313 6.953 . 0 0 "[ . 1 . 2]" 1
52 1 7 MET H 1 7 MET HB2 . . 3.490 3.586 3.586 3.587 0.097 18 0 "[ . 1 . 2]" 1
53 1 7 MET H 1 7 MET HB3 . . 3.480 2.619 2.618 2.621 . 0 0 "[ . 1 . 2]" 1
54 1 7 MET H 1 7 MET HG2 . . 3.980 1.941 1.939 1.944 . 0 0 "[ . 1 . 2]" 1
55 1 7 MET H 1 7 MET HG3 . . 3.580 3.272 3.270 3.277 . 0 0 "[ . 1 . 2]" 1
56 1 7 MET H 1 10 LEU HB3 . . 5.500 5.564 5.537 5.572 0.072 13 0 "[ . 1 . 2]" 1
57 1 7 MET H 1 10 LEU QD . . 7.600 5.169 5.040 5.937 . 0 0 "[ . 1 . 2]" 1
58 1 7 MET HA 1 10 LEU H . . 3.760 3.762 3.730 3.765 0.005 5 0 "[ . 1 . 2]" 1
59 1 7 MET HA 1 10 LEU HB2 . . 3.210 3.087 3.080 3.114 . 0 0 "[ . 1 . 2]" 1
60 1 7 MET HA 1 10 LEU HB3 . . 3.700 3.265 3.249 3.270 . 0 0 "[ . 1 . 2]" 1
61 1 7 MET HA 1 10 LEU QD . . 7.600 3.363 3.156 4.200 . 0 0 "[ . 1 . 2]" 1
62 1 7 MET HG2 1 8 SER H . . 2.400 2.411 2.407 2.419 0.019 18 0 "[ . 1 . 2]" 1
63 1 7 MET HG2 1 10 LEU QD . . 7.600 6.096 5.986 6.758 . 0 0 "[ . 1 . 2]" 1
64 1 8 SER H 1 8 SER HB2 . . 2.400 2.545 2.543 2.547 0.147 16 0 "[ . 1 . 2]" 1
65 1 8 SER H 1 8 SER HB3 . . 2.400 2.545 2.543 2.546 0.146 17 0 "[ . 1 . 2]" 1
66 1 8 SER HB3 1 9 ASN H . . 3.700 2.381 2.365 2.419 . 0 0 "[ . 1 . 2]" 1
67 1 9 ASN H 1 9 ASN HB2 . . 3.050 2.525 2.520 2.529 . 0 0 "[ . 1 . 2]" 1
68 1 9 ASN H 1 9 ASN HB3 . . 2.460 2.535 2.530 2.541 0.081 20 0 "[ . 1 . 2]" 1
69 1 9 ASN H 1 9 ASN HD21 . . 5.500 4.644 4.637 4.648 . 0 0 "[ . 1 . 2]" 1
70 1 9 ASN H 1 10 LEU H . . 3.610 2.715 2.683 2.735 . 0 0 "[ . 1 . 2]" 1
71 1 9 ASN HA 1 10 LEU H . . 4.140 3.517 3.505 3.522 . 0 0 "[ . 1 . 2]" 1
72 1 9 ASN HA 1 11 LYS H . . 5.500 4.842 4.838 4.865 . 0 0 "[ . 1 . 2]" 1
73 1 9 ASN HA 1 12 GLU H . . 3.210 3.364 3.353 3.369 0.159 18 0 "[ . 1 . 2]" 1
74 1 9 ASN HA 1 12 GLU HB2 . . 2.960 2.196 2.165 2.201 . 0 0 "[ . 1 . 2]" 1
75 1 9 ASN HA 1 12 GLU HB3 . . 3.670 3.699 3.660 3.705 0.035 17 0 "[ . 1 . 2]" 1
76 1 9 ASN HA 1 13 LYS H . . 4.290 4.300 4.260 4.305 0.015 1 0 "[ . 1 . 2]" 1
77 1 9 ASN HB2 1 10 LEU H . . 3.850 3.961 3.956 3.986 0.136 16 0 "[ . 1 . 2]" 1
78 1 9 ASN HB3 1 10 LEU H . . 3.760 2.726 2.706 2.788 . 0 0 "[ . 1 . 2]" 1
79 1 10 LEU H 1 10 LEU HB2 . . 3.080 2.332 2.320 2.410 . 0 0 "[ . 1 . 2]" 1
80 1 10 LEU H 1 10 LEU HB3 . . 3.140 2.702 2.615 2.716 . 0 0 "[ . 1 . 2]" 1
81 1 10 LEU H 1 10 LEU HG . . 4.850 4.494 4.458 4.569 . 0 0 "[ . 1 . 2]" 1
82 1 10 LEU H 1 11 LYS H . . 3.920 3.080 3.074 3.111 . 0 0 "[ . 1 . 2]" 1
83 1 10 LEU HA 1 13 LYS H . . 3.430 3.562 3.556 3.583 0.153 20 0 "[ . 1 . 2]" 1
84 1 10 LEU HA 1 13 LYS HB2 . . 3.480 3.464 3.394 3.476 . 0 0 "[ . 1 . 2]" 1
85 1 10 LEU HA 1 14 LEU H . . 4.230 4.077 4.058 4.238 0.008 20 0 "[ . 1 . 2]" 1
86 1 10 LEU HB2 1 11 LYS H . . 3.390 3.512 3.505 3.554 0.164 16 0 "[ . 1 . 2]" 1
87 1 10 LEU HB3 1 11 LYS H . . 3.700 2.044 2.037 2.049 . 0 0 "[ . 1 . 2]" 1
88 1 10 LEU QD 1 11 LYS H . . 7.600 3.189 2.513 3.491 . 0 0 "[ . 1 . 2]" 1
89 1 10 LEU QD 1 11 LYS QB . . 8.480 3.981 2.988 4.541 . 0 0 "[ . 1 . 2]" 1
90 1 10 LEU QD 1 12 GLU H . . 7.600 4.998 4.145 5.137 . 0 0 "[ . 1 . 2]" 1
91 1 10 LEU QD 1 13 LYS H . . 5.430 4.861 3.836 5.030 . 0 0 "[ . 1 . 2]" 1
92 1 10 LEU QD 1 13 LYS HB2 . . 7.600 4.809 3.916 5.090 . 0 0 "[ . 1 . 2]" 1
93 1 11 LYS H 1 11 LYS QB . . 3.680 2.168 2.038 2.538 . 0 0 "[ . 1 . 2]" 1
94 1 11 LYS H 1 11 LYS HG2 . . 4.600 4.123 2.086 4.594 . 0 0 "[ . 1 . 2]" 1
95 1 11 LYS H 1 12 GLU H . . 3.520 2.717 2.715 2.724 . 0 0 "[ . 1 . 2]" 1
96 1 11 LYS HA 1 11 LYS HG2 . . 4.320 2.799 2.090 3.770 . 0 0 "[ . 1 . 2]" 1
97 1 11 LYS HA 1 11 LYS HG3 . . 4.420 2.633 2.028 3.727 . 0 0 "[ . 1 . 2]" 1
98 1 11 LYS HA 1 12 GLU H . . 3.760 3.506 3.505 3.507 . 0 0 "[ . 1 . 2]" 1
99 1 11 LYS HA 1 13 LYS H . . 4.570 4.024 4.021 4.028 . 0 0 "[ . 1 . 2]" 1
100 1 11 LYS HA 1 14 LEU H . . 3.160 3.250 3.248 3.252 0.092 20 0 "[ . 1 . 2]" 1
101 1 11 LYS HA 1 14 LEU QB . . 5.020 2.388 2.372 2.502 . 0 0 "[ . 1 . 2]" 1
102 1 11 LYS HA 1 14 LEU HG . . 3.860 3.234 2.704 3.317 . 0 0 "[ . 1 . 2]" 1
103 1 11 LYS HA 1 15 SER H . . 4.140 4.188 4.178 4.230 0.090 16 0 "[ . 1 . 2]" 1
104 1 11 LYS QE 1 14 LEU QD . . 8.480 4.404 3.099 5.423 . 0 0 "[ . 1 . 2]" 1
105 1 12 GLU H 1 12 GLU HB2 . . 3.170 2.392 2.389 2.418 . 0 0 "[ . 1 . 2]" 1
106 1 12 GLU H 1 12 GLU HG2 . . 3.430 3.595 3.582 3.598 0.168 1 0 "[ . 1 . 2]" 1
107 1 12 GLU H 1 12 GLU HG3 . . 2.400 2.397 2.337 2.404 0.004 1 0 "[ . 1 . 2]" 1
108 1 12 GLU H 1 13 LYS H . . 2.510 2.589 2.587 2.594 0.084 16 0 "[ . 1 . 2]" 1
109 1 12 GLU H 1 14 LEU H . . 5.220 4.084 4.078 4.123 . 0 0 "[ . 1 . 2]" 1
110 1 12 GLU HA 1 12 GLU HG3 . . 2.840 2.974 2.962 2.977 0.137 13 0 "[ . 1 . 2]" 1
111 1 12 GLU HB2 1 13 LYS H . . 3.450 2.905 2.887 2.908 . 0 0 "[ . 1 . 2]" 1
112 1 12 GLU HB3 1 13 LYS H . . 3.690 3.775 3.772 3.792 0.102 20 0 "[ . 1 . 2]" 1
113 1 12 GLU HG2 1 13 LYS H . . 5.500 5.123 5.121 5.129 . 0 0 "[ . 1 . 2]" 1
114 1 12 GLU HG3 1 13 LYS H . . 5.500 4.512 4.469 4.518 . 0 0 "[ . 1 . 2]" 1
115 1 13 LYS H 1 13 LYS HA . . 3.080 2.909 2.897 2.911 . 0 0 "[ . 1 . 2]" 1
116 1 13 LYS H 1 13 LYS HB2 . . 3.140 2.304 2.274 2.310 . 0 0 "[ . 1 . 2]" 1
117 1 13 LYS H 1 13 LYS HB3 . . 2.770 2.965 2.956 2.971 0.201 6 0 "[ . 1 . 2]" 1
118 1 13 LYS H 1 13 LYS HD2 . . 5.500 4.952 4.016 5.507 0.007 19 0 "[ . 1 . 2]" 1
119 1 13 LYS H 1 13 LYS HD3 . . 4.720 4.406 3.755 4.734 0.014 11 0 "[ . 1 . 2]" 1
120 1 13 LYS H 1 14 LEU H . . 3.110 2.307 2.299 2.365 . 0 0 "[ . 1 . 2]" 1
121 1 13 LYS HA 1 14 LEU H . . 3.390 3.529 3.528 3.531 0.141 16 0 "[ . 1 . 2]" 1
122 1 13 LYS HA 1 16 GLY H . . 3.360 3.416 3.410 3.463 0.103 20 0 "[ . 1 . 2]" 1
123 1 13 LYS HB2 1 14 LEU H . . 3.420 3.474 3.470 3.481 0.061 10 0 "[ . 1 . 2]" 1
124 1 13 LYS HB3 1 14 LEU H . . 2.730 2.753 2.734 2.758 0.028 8 0 "[ . 1 . 2]" 1
125 1 13 LYS HB3 1 17 VAL H . . 4.470 4.626 4.600 4.641 0.171 1 0 "[ . 1 . 2]" 1
126 1 13 LYS QE 1 14 LEU H . . 6.380 5.991 5.409 6.375 . 0 0 "[ . 1 . 2]" 1
127 1 14 LEU H 1 14 LEU HG . . 2.900 2.228 2.215 2.305 . 0 0 "[ . 1 . 2]" 1
128 1 14 LEU H 1 15 SER H . . 3.140 2.755 2.736 2.828 . 0 0 "[ . 1 . 2]" 1
129 1 14 LEU H 1 16 GLY H . . 4.790 4.165 4.142 4.183 . 0 0 "[ . 1 . 2]" 1
130 1 14 LEU H 1 17 VAL HB . . 4.540 4.585 4.578 4.594 0.054 20 0 "[ . 1 . 2]" 1
131 1 14 LEU H 1 17 VAL MG1 . . 6.520 4.240 4.225 4.244 . 0 0 "[ . 1 . 2]" 1
132 1 14 LEU HA 1 15 SER H . . 3.350 3.498 3.487 3.536 0.186 16 0 "[ . 1 . 2]" 1
133 1 14 LEU HA 1 17 VAL H . . 3.480 3.156 3.138 3.179 . 0 0 "[ . 1 . 2]" 1
134 1 14 LEU HA 1 17 VAL MG1 . . 5.090 1.948 1.936 1.970 . 0 0 "[ . 1 . 2]" 1
135 1 14 LEU HA 1 17 VAL MG2 . . 6.020 3.939 3.925 4.002 . 0 0 "[ . 1 . 2]" 1
136 1 14 LEU QD 1 15 SER H . . 5.180 4.142 4.114 4.160 . 0 0 "[ . 1 . 2]" 1
137 1 14 LEU QD 1 17 VAL H . . 7.600 4.791 4.458 4.855 . 0 0 "[ . 1 . 2]" 1
138 1 14 LEU QD 1 17 VAL HB . . 7.600 3.837 3.511 3.949 . 0 0 "[ . 1 . 2]" 1
139 1 14 LEU HG 1 15 SER H . . 4.380 4.469 4.415 4.476 0.096 6 0 "[ . 1 . 2]" 1
140 1 15 SER H 1 15 SER HA . . 3.080 2.816 2.775 2.829 . 0 0 "[ . 1 . 2]" 1
141 1 15 SER H 1 15 SER HB3 . . 2.400 2.254 2.136 2.380 . 0 0 "[ . 1 . 2]" 1
142 1 15 SER HA 1 16 GLY H . . 3.670 3.457 3.445 3.473 . 0 0 "[ . 1 . 2]" 1
143 1 16 GLY QA 1 17 VAL H . . 3.280 2.762 2.719 2.783 . 0 0 "[ . 1 . 2]" 1
144 1 16 GLY QA 1 19 GLU QB . . 5.990 3.133 3.026 3.241 . 0 0 "[ . 1 . 2]" 1
145 1 16 GLY QA 1 19 GLU QG . . 4.940 4.849 3.932 5.013 0.073 15 0 "[ . 1 . 2]" 1
146 1 16 GLY QA 1 20 LYS H . . 5.260 5.211 5.046 5.336 0.076 2 0 "[ . 1 . 2]" 1
147 1 17 VAL H 1 17 VAL HB . . 2.990 2.253 2.220 2.270 . 0 0 "[ . 1 . 2]" 1
148 1 17 VAL H 1 17 VAL MG1 . . 4.380 2.648 2.601 2.724 . 0 0 "[ . 1 . 2]" 1
149 1 17 VAL H 1 18 LYS H . . 3.020 2.733 2.717 2.751 . 0 0 "[ . 1 . 2]" 1
150 1 17 VAL HA 1 18 LYS H . . 3.610 3.479 3.467 3.490 . 0 0 "[ . 1 . 2]" 1
151 1 17 VAL HA 1 19 GLU H . . 4.760 3.859 3.624 4.095 . 0 0 "[ . 1 . 2]" 1
152 1 17 VAL HA 1 20 LYS H . . 3.830 3.734 3.653 3.808 . 0 0 "[ . 1 . 2]" 1
153 1 17 VAL HA 1 20 LYS QB . . 4.460 4.129 3.733 4.462 0.002 8 0 "[ . 1 . 2]" 1
154 1 17 VAL HA 1 20 LYS QD . . 6.380 5.806 2.694 6.385 0.005 12 0 "[ . 1 . 2]" 1
155 1 17 VAL HA 1 20 LYS HG2 . . 5.500 5.404 4.680 5.554 0.054 19 0 "[ . 1 . 2]" 1
156 1 17 VAL HA 1 21 MET H . . 4.480 4.057 3.994 4.107 . 0 0 "[ . 1 . 2]" 1
157 1 17 VAL HB 1 18 LYS H . . 3.680 3.815 3.784 3.839 0.159 14 0 "[ . 1 . 2]" 1
158 1 17 VAL MG1 1 18 LYS H . . 6.180 2.109 2.057 2.181 . 0 0 "[ . 1 . 2]" 1
159 1 17 VAL MG1 1 19 GLU H . . 6.520 4.197 4.096 4.294 . 0 0 "[ . 1 . 2]" 1
160 1 17 VAL MG1 1 20 LYS H . . 6.520 4.947 4.772 5.058 . 0 0 "[ . 1 . 2]" 1
161 1 17 VAL MG1 1 20 LYS QB . . 7.400 5.452 5.182 5.685 . 0 0 "[ . 1 . 2]" 1
162 1 17 VAL MG1 1 21 MET H . . 6.520 4.197 4.064 4.291 . 0 0 "[ . 1 . 2]" 1
163 1 17 VAL MG1 1 21 MET HG2 . . 5.680 4.537 4.320 4.668 . 0 0 "[ . 1 . 2]" 1
164 1 17 VAL MG1 1 21 MET HG3 . . 5.560 4.598 4.406 4.739 . 0 0 "[ . 1 . 2]" 1
165 1 17 VAL MG2 1 18 LYS H . . 5.870 4.081 4.043 4.139 . 0 0 "[ . 1 . 2]" 1
166 1 17 VAL MG2 1 18 LYS HA . . 6.020 4.374 4.324 4.474 . 0 0 "[ . 1 . 2]" 1
167 1 17 VAL MG2 1 19 GLU H . . 6.520 4.946 4.731 5.153 . 0 0 "[ . 1 . 2]" 1
168 1 17 VAL MG2 1 20 LYS H . . 4.350 4.375 4.301 4.412 0.062 11 0 "[ . 1 . 2]" 1
169 1 17 VAL MG2 1 20 LYS QB . . 7.400 3.974 3.760 4.173 . 0 0 "[ . 1 . 2]" 1
170 1 17 VAL MG2 1 21 MET H . . 6.520 3.661 3.605 3.706 . 0 0 "[ . 1 . 2]" 1
171 1 17 VAL MG2 1 21 MET QB . . 7.400 2.804 2.700 2.926 . 0 0 "[ . 1 . 2]" 1
172 1 17 VAL MG2 1 21 MET HG2 . . 5.590 5.223 5.061 5.391 . 0 0 "[ . 1 . 2]" 1
173 1 17 VAL MG2 1 21 MET HG3 . . 5.930 4.706 4.524 4.931 . 0 0 "[ . 1 . 2]" 1
174 1 18 LYS H 1 18 LYS HG2 . . 4.350 4.055 2.569 4.377 0.027 9 0 "[ . 1 . 2]" 1
175 1 18 LYS H 1 18 LYS HG3 . . 4.510 3.553 2.146 4.526 0.016 11 0 "[ . 1 . 2]" 1
176 1 18 LYS H 1 19 GLU H . . 2.550 2.577 2.564 2.595 0.045 15 0 "[ . 1 . 2]" 1
177 1 18 LYS H 1 19 GLU QG . . 6.380 6.024 4.571 6.228 . 0 0 "[ . 1 . 2]" 1
178 1 18 LYS HA 1 21 MET QB . . 3.280 1.968 1.956 1.986 . 0 0 "[ . 1 . 2]" 1
179 1 18 LYS HA 1 21 MET HG2 . . 3.610 3.650 3.618 3.674 0.064 18 0 "[ . 1 . 2]" 1
180 1 18 LYS HA 1 22 LYS H . . 2.400 2.342 2.086 2.411 0.011 20 0 "[ . 1 . 2]" 1
181 1 18 LYS QB 1 19 GLU H . . 3.280 2.992 2.767 3.470 0.190 15 0 "[ . 1 . 2]" 1
182 1 19 GLU H 1 19 GLU HA . . 3.020 2.781 2.736 2.812 . 0 0 "[ . 1 . 2]" 1
183 1 19 GLU H 1 19 GLU QB . . 3.840 2.233 2.206 2.244 . 0 0 "[ . 1 . 2]" 1
184 1 19 GLU H 1 19 GLU QG . . 3.930 3.838 2.772 3.989 0.059 2 0 "[ . 1 . 2]" 1
185 1 19 GLU HA 1 23 ASN HD21 . . 5.500 5.041 4.712 5.247 . 0 0 "[ . 1 . 2]" 1
186 1 19 GLU QB 1 20 LYS H . . 3.280 2.640 2.423 3.476 0.196 18 0 "[ . 1 . 2]" 1
187 1 19 GLU QB 1 23 ASN HD21 . . 6.380 5.883 4.960 6.288 . 0 0 "[ . 1 . 2]" 1
188 1 19 GLU QG 1 20 LYS H . . 3.280 3.211 2.067 3.370 0.090 15 0 "[ . 1 . 2]" 1
189 1 19 GLU QG 1 23 ASN HD21 . . 6.380 4.364 3.989 4.850 . 0 0 "[ . 1 . 2]" 1
190 1 19 GLU QG 1 23 ASN HD22 . . 6.380 5.679 5.453 6.317 . 0 0 "[ . 1 . 2]" 1
191 1 20 LYS H 1 20 LYS QB . . 3.900 2.476 2.288 2.660 . 0 0 "[ . 1 . 2]" 1
192 1 20 LYS H 1 20 LYS HG2 . . 4.910 3.431 2.317 4.399 . 0 0 "[ . 1 . 2]" 1
193 1 20 LYS H 1 20 LYS HG3 . . 5.070 3.658 2.848 4.401 . 0 0 "[ . 1 . 2]" 1
194 1 20 LYS HA 1 23 ASN HB2 . . 3.170 3.214 3.201 3.222 0.052 12 0 "[ . 1 . 2]" 1
195 1 20 LYS HA 1 23 ASN HB3 . . 3.890 2.421 2.366 2.478 . 0 0 "[ . 1 . 2]" 1
196 1 20 LYS HA 1 24 SER H . . 3.650 3.727 3.698 3.773 0.123 14 0 "[ . 1 . 2]" 1
197 1 20 LYS QB 1 21 MET H . . 3.280 2.704 2.603 2.793 . 0 0 "[ . 1 . 2]" 1
198 1 20 LYS QB 1 21 MET HG2 . . 6.380 6.395 6.253 6.500 0.120 10 0 "[ . 1 . 2]" 1
199 1 21 MET H 1 21 MET HA . . 3.050 2.801 2.791 2.808 . 0 0 "[ . 1 . 2]" 1
200 1 21 MET H 1 21 MET QB . . 3.900 2.211 2.204 2.219 . 0 0 "[ . 1 . 2]" 1
201 1 21 MET H 1 21 MET HG2 . . 4.260 4.309 4.290 4.330 0.070 2 0 "[ . 1 . 2]" 1
202 1 21 MET H 1 21 MET HG3 . . 4.600 4.534 4.529 4.538 . 0 0 "[ . 1 . 2]" 1
203 1 21 MET HA 1 21 MET HG2 . . 3.120 3.275 3.243 3.300 0.180 18 0 "[ . 1 . 2]" 1
204 1 21 MET HA 1 22 LYS H . . 3.520 3.561 3.556 3.565 0.045 10 0 "[ . 1 . 2]" 1
205 1 21 MET HA 1 24 SER H . . 3.600 3.651 3.647 3.667 0.067 15 0 "[ . 1 . 2]" 1
206 1 21 MET QB 1 22 LYS H . . 3.280 2.116 2.060 2.168 . 0 0 "[ . 1 . 2]" 1
207 1 21 MET HG2 1 22 LYS H . . 2.400 2.495 2.484 2.506 0.106 14 0 "[ . 1 . 2]" 1
208 1 22 LYS H 1 22 LYS QB . . 3.310 2.149 2.043 2.249 . 0 0 "[ . 1 . 2]" 1
209 1 22 LYS HA 1 23 ASN H . . 3.330 3.480 3.469 3.488 0.158 11 0 "[ . 1 . 2]" 1
210 1 22 LYS HA 1 24 SER H . . 4.820 4.807 4.748 4.851 0.031 13 0 "[ . 1 . 2]" 1
211 1 22 LYS QB 1 23 ASN HD21 . . 6.380 5.965 5.480 6.316 . 0 0 "[ . 1 . 2]" 1
212 1 23 ASN H 1 23 ASN HB2 . . 2.400 2.500 2.494 2.503 0.103 10 0 "[ . 1 . 2]" 1
213 1 23 ASN H 1 23 ASN HB3 . . 2.490 2.592 2.585 2.606 0.116 18 0 "[ . 1 . 2]" 1
214 1 23 ASN H 1 24 SER H . . 4.510 2.680 2.662 2.707 . 0 0 "[ . 1 . 2]" 1
215 1 23 ASN HA 1 24 SER H . . 4.380 3.565 3.562 3.567 . 0 0 "[ . 1 . 2]" 1
216 1 23 ASN HB2 1 24 SER H . . 4.320 3.665 3.646 3.684 . 0 0 "[ . 1 . 2]" 1
217 1 23 ASN HB3 1 24 SER H . . 3.950 2.299 2.270 2.335 . 0 0 "[ . 1 . 2]" 1
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