NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
428478 |
2i9o   |
7284 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2i9o
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 229
_Distance_constraint_stats_list.Viol_count 552
_Distance_constraint_stats_list.Viol_total 1212.813
_Distance_constraint_stats_list.Viol_max 0.846
_Distance_constraint_stats_list.Viol_rms 0.0551
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0132
_Distance_constraint_stats_list.Viol_average_violations_only 0.1099
_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 3 LYS 3.606 0.554 3 1 "[ + . 1 . 2]"
1 4 TRP 3.895 0.554 3 1 "[ + . 1 . 2]"
1 5 THR 0.578 0.199 13 0 "[ . 1 . 2]"
1 6 TYR 2.540 0.671 4 2 "[- +. 1 . 2]"
1 7 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 GLY 0.004 0.004 7 0 "[ . 1 . 2]"
1 9 ILE 10.698 0.846 7 2 "[ . + 1 . -2]"
1 10 THR 1.243 0.264 3 0 "[ . 1 . 2]"
1 11 TYR 6.004 0.671 4 2 "[- +. 1 . 2]"
1 12 GLU 0.470 0.056 15 0 "[ . 1 . 2]"
1 13 GLY 0.108 0.053 5 0 "[ . 1 . 2]"
1 21 SER 0.232 0.062 17 0 "[ . 1 . 2]"
1 22 ALA 0.017 0.010 18 0 "[ . 1 . 2]"
1 23 ALA 1.801 0.191 16 0 "[ . 1 . 2]"
1 24 GLU 7.212 0.265 17 0 "[ . 1 . 2]"
1 25 ALA 0.251 0.138 14 0 "[ . 1 . 2]"
1 26 TYR 4.340 0.323 17 0 "[ . 1 . 2]"
1 27 ALA 4.626 0.359 16 0 "[ . 1 . 2]"
1 28 LYS 3.296 0.359 16 0 "[ . 1 . 2]"
1 29 ARG 1.832 0.647 4 1 "[ +. 1 . 2]"
1 30 ILE 7.460 0.322 18 0 "[ . 1 . 2]"
1 31 ALA 0.893 0.577 2 1 "[ + . 1 . 2]"
1 32 GLU 11.392 0.647 4 1 "[ +. 1 . 2]"
1 33 ALA 5.034 0.417 14 0 "[ . 1 . 2]"
1 34 MET 6.833 0.577 2 1 "[ + . 1 . 2]"
1 35 ALA 1.166 0.337 20 0 "[ . 1 . 2]"
1 36 LYS 1.202 0.303 15 0 "[ . 1 . 2]"
1 37 GLY 0.443 0.303 15 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 3 LYS H 1 3 LYS HB2 . . 4.080 3.035 2.060 3.872 . 0 0 "[ . 1 . 2]" 1
2 1 3 LYS HA 1 4 TRP H . . 3.130 2.267 2.176 2.718 . 0 0 "[ . 1 . 2]" 1
3 1 3 LYS HA 1 12 GLU HA . . 5.360 4.552 2.001 5.412 0.052 2 0 "[ . 1 . 2]" 1
4 1 3 LYS HB2 1 4 TRP H . . 4.150 3.780 2.155 4.704 0.554 3 1 "[ + . 1 . 2]" 1
5 1 3 LYS HB2 1 10 THR MG . . 4.020 3.257 1.921 4.284 0.264 3 0 "[ . 1 . 2]" 1
6 1 3 LYS HB3 1 3 LYS QE . . 3.700 3.258 2.210 3.777 0.077 14 0 "[ . 1 . 2]" 1
7 1 3 LYS HB3 1 10 THR MG . . 4.280 3.136 2.027 4.285 0.005 18 0 "[ . 1 . 2]" 1
8 1 3 LYS QE 1 10 THR MG . . 4.800 3.980 2.082 4.785 . 0 0 "[ . 1 . 2]" 1
9 1 4 TRP H 1 4 TRP QB . . 3.840 2.621 1.990 3.401 . 0 0 "[ . 1 . 2]" 1
10 1 4 TRP H 1 4 TRP HD1 . . 4.630 3.772 2.491 4.671 0.041 2 0 "[ . 1 . 2]" 1
11 1 4 TRP H 1 4 TRP HE3 . . 4.640 4.615 4.394 4.775 0.135 13 0 "[ . 1 . 2]" 1
12 1 4 TRP H 1 11 TYR H . . 5.500 4.113 3.249 5.507 0.007 10 0 "[ . 1 . 2]" 1
13 1 4 TRP HA 1 4 TRP HD1 . . 4.940 4.394 4.224 4.951 0.011 17 0 "[ . 1 . 2]" 1
14 1 4 TRP HA 1 4 TRP HE3 . . 4.260 3.324 1.993 4.283 0.023 10 0 "[ . 1 . 2]" 1
15 1 4 TRP HA 1 5 THR H . . 3.430 2.346 2.204 3.629 0.199 13 0 "[ . 1 . 2]" 1
16 1 4 TRP QB 1 4 TRP HE3 . . 3.540 2.811 2.502 3.239 . 0 0 "[ . 1 . 2]" 1
17 1 4 TRP QB 1 5 THR H . . 4.000 3.569 1.959 4.101 0.101 17 0 "[ . 1 . 2]" 1
18 1 4 TRP QB 1 11 TYR QD . . 5.500 4.539 2.076 5.512 0.012 11 0 "[ . 1 . 2]" 1
19 1 4 TRP HD1 1 11 TYR QB . . 5.500 4.140 2.066 5.120 . 0 0 "[ . 1 . 2]" 1
20 1 4 TRP HE1 1 11 TYR QB . . 5.500 4.606 4.000 5.204 . 0 0 "[ . 1 . 2]" 1
21 1 4 TRP HE3 1 6 TYR HA . . 5.340 4.171 3.090 5.343 0.003 19 0 "[ . 1 . 2]" 1
22 1 4 TRP HE3 1 6 TYR HB2 . . 5.340 3.403 2.168 5.005 . 0 0 "[ . 1 . 2]" 1
23 1 4 TRP HE3 1 6 TYR HB3 . . 5.500 4.675 3.688 5.555 0.055 17 0 "[ . 1 . 2]" 1
24 1 4 TRP HZ3 1 6 TYR HB2 . . 4.280 2.567 2.000 3.531 . 0 0 "[ . 1 . 2]" 1
25 1 4 TRP HZ3 1 6 TYR HB3 . . 4.600 4.047 2.427 4.627 0.027 13 0 "[ . 1 . 2]" 1
26 1 5 THR H 1 5 THR MG . . 4.750 3.494 2.241 3.895 . 0 0 "[ . 1 . 2]" 1
27 1 5 THR H 1 6 TYR H . . 5.500 4.408 2.862 4.665 . 0 0 "[ . 1 . 2]" 1
28 1 5 THR HA 1 6 TYR H . . 3.580 2.244 2.152 2.723 . 0 0 "[ . 1 . 2]" 1
29 1 5 THR HA 1 10 THR HA . . 4.500 2.965 2.030 4.507 0.007 7 0 "[ . 1 . 2]" 1
30 1 5 THR HA 1 11 TYR H . . 5.500 3.937 2.822 5.442 . 0 0 "[ . 1 . 2]" 1
31 1 5 THR HA 1 11 TYR QD . . 5.500 4.671 3.270 5.528 0.028 19 0 "[ . 1 . 2]" 1
32 1 5 THR HB 1 6 TYR H . . 4.380 4.036 3.147 4.417 0.037 3 0 "[ . 1 . 2]" 1
33 1 5 THR MG 1 6 TYR H . . 4.430 2.903 1.945 4.288 . 0 0 "[ . 1 . 2]" 1
34 1 5 THR MG 1 7 ASN H . . 5.500 4.016 2.689 5.500 . 0 0 "[ . 1 . 2]" 1
35 1 5 THR MG 1 8 GLY H . . 4.690 3.178 1.818 4.694 0.004 7 0 "[ . 1 . 2]" 1
36 1 5 THR MG 1 8 GLY HA2 . . 4.910 3.417 2.238 4.904 . 0 0 "[ . 1 . 2]" 1
37 1 5 THR MG 1 9 ILE H . . 4.780 3.873 2.605 4.813 0.033 14 0 "[ . 1 . 2]" 1
38 1 5 THR MG 1 9 ILE HA . . 5.500 4.180 3.646 5.233 . 0 0 "[ . 1 . 2]" 1
39 1 5 THR MG 1 10 THR HA . . 4.280 3.207 1.989 4.292 0.012 19 0 "[ . 1 . 2]" 1
40 1 6 TYR H 1 6 TYR HB3 . . 4.140 2.462 1.993 3.169 . 0 0 "[ . 1 . 2]" 1
41 1 6 TYR H 1 6 TYR QD . . 5.240 4.123 3.806 4.514 . 0 0 "[ . 1 . 2]" 1
42 1 6 TYR H 1 9 ILE H . . 4.590 4.047 2.554 4.635 0.045 2 0 "[ . 1 . 2]" 1
43 1 6 TYR H 1 11 TYR QD . . 5.500 4.686 2.365 5.442 . 0 0 "[ . 1 . 2]" 1
44 1 6 TYR H 1 11 TYR QE . . 4.940 4.638 2.450 4.967 0.027 13 0 "[ . 1 . 2]" 1
45 1 6 TYR HA 1 6 TYR QD . . 3.850 2.717 2.229 3.215 . 0 0 "[ . 1 . 2]" 1
46 1 6 TYR HA 1 6 TYR QE . . 5.220 4.742 4.450 5.030 . 0 0 "[ . 1 . 2]" 1
47 1 6 TYR HB2 1 11 TYR QD . . 5.500 4.441 2.564 5.509 0.009 17 0 "[ . 1 . 2]" 1
48 1 6 TYR HB2 1 11 TYR QE . . 4.570 3.901 2.090 4.582 0.012 19 0 "[ . 1 . 2]" 1
49 1 6 TYR HB3 1 11 TYR QD . . 4.830 4.514 3.011 5.501 0.671 4 2 "[- +. 1 . 2]" 1
50 1 6 TYR HB3 1 11 TYR QE . . 3.930 3.553 2.290 4.286 0.356 4 0 "[ . 1 . 2]" 1
51 1 9 ILE H 1 9 ILE MD . . 4.330 3.693 1.804 4.308 . 0 0 "[ . 1 . 2]" 1
52 1 9 ILE H 1 9 ILE HG12 . . 3.850 3.335 2.552 4.696 0.846 7 1 "[ . + 1 . 2]" 1
53 1 9 ILE H 1 9 ILE MG . . 3.990 2.836 2.003 3.612 . 0 0 "[ . 1 . 2]" 1
54 1 9 ILE H 1 10 THR H . . 5.170 4.541 4.219 4.656 . 0 0 "[ . 1 . 2]" 1
55 1 9 ILE HA 1 9 ILE MD . . 3.650 3.126 1.763 3.879 0.229 8 0 "[ . 1 . 2]" 1
56 1 9 ILE HA 1 9 ILE HG12 . . 3.930 3.522 2.119 4.129 0.199 14 0 "[ . 1 . 2]" 1
57 1 9 ILE HA 1 9 ILE HG13 . . 3.590 3.513 2.849 4.183 0.593 19 1 "[ . 1 . +2]" 1
58 1 9 ILE HA 1 9 ILE MG . . 3.360 2.562 2.052 3.147 . 0 0 "[ . 1 . 2]" 1
59 1 9 ILE HA 1 10 THR H . . 3.100 2.299 2.210 2.590 . 0 0 "[ . 1 . 2]" 1
60 1 9 ILE HB 1 9 ILE MD . . 3.500 2.479 1.935 3.201 . 0 0 "[ . 1 . 2]" 1
61 1 9 ILE HB 1 10 THR H . . 4.460 3.502 2.715 4.480 0.020 15 0 "[ . 1 . 2]" 1
62 1 9 ILE HB 1 11 TYR QD . . 5.210 4.592 3.478 5.238 0.028 13 0 "[ . 1 . 2]" 1
63 1 9 ILE HB 1 11 TYR QE . . 4.060 4.041 2.993 4.250 0.190 5 0 "[ . 1 . 2]" 1
64 1 9 ILE MD 1 9 ILE MG . . 3.350 2.624 1.823 3.255 . 0 0 "[ . 1 . 2]" 1
65 1 9 ILE MD 1 10 THR H . . 3.890 3.149 1.802 3.926 0.036 16 0 "[ . 1 . 2]" 1
66 1 9 ILE MD 1 10 THR HA . . 5.000 4.263 2.813 5.085 0.085 18 0 "[ . 1 . 2]" 1
67 1 9 ILE MD 1 11 TYR QD . . 4.520 2.915 2.007 4.593 0.073 18 0 "[ . 1 . 2]" 1
68 1 9 ILE MD 1 11 TYR QE . . 4.240 2.477 1.788 4.294 0.054 20 0 "[ . 1 . 2]" 1
69 1 9 ILE HG12 1 9 ILE MG . . 2.810 2.514 1.966 3.236 0.426 20 0 "[ . 1 . 2]" 1
70 1 9 ILE HG12 1 11 TYR QE . . 5.500 3.824 2.067 5.540 0.040 13 0 "[ . 1 . 2]" 1
71 1 9 ILE HG13 1 11 TYR QD . . 5.260 4.298 1.987 5.289 0.029 11 0 "[ . 1 . 2]" 1
72 1 9 ILE HG13 1 11 TYR QE . . 4.320 3.084 1.951 4.327 0.007 11 0 "[ . 1 . 2]" 1
73 1 9 ILE MG 1 10 THR H . . 5.350 3.475 1.843 4.136 . 0 0 "[ . 1 . 2]" 1
74 1 9 ILE MG 1 11 TYR QE . . 5.420 3.603 1.758 5.152 . 0 0 "[ . 1 . 2]" 1
75 1 10 THR H 1 10 THR MG . . 4.040 3.628 2.510 3.944 . 0 0 "[ . 1 . 2]" 1
76 1 10 THR H 1 11 TYR H . . 5.500 4.242 1.890 4.662 . 0 0 "[ . 1 . 2]" 1
77 1 10 THR HA 1 10 THR MG . . 3.630 2.323 2.041 2.539 . 0 0 "[ . 1 . 2]" 1
78 1 10 THR HB 1 11 TYR H . . 4.080 3.697 2.215 4.207 0.127 3 0 "[ . 1 . 2]" 1
79 1 10 THR HB 1 11 TYR QD . . 5.200 5.006 4.310 5.218 0.018 13 0 "[ . 1 . 2]" 1
80 1 10 THR MG 1 11 TYR H . . 4.150 2.734 1.941 3.774 . 0 0 "[ . 1 . 2]" 1
81 1 10 THR MG 1 11 TYR QB . . 5.500 4.199 3.535 5.263 . 0 0 "[ . 1 . 2]" 1
82 1 10 THR MG 1 11 TYR QD . . 5.500 4.746 4.279 5.391 . 0 0 "[ . 1 . 2]" 1
83 1 10 THR MG 1 12 GLU H . . 5.290 3.668 1.935 5.321 0.031 13 0 "[ . 1 . 2]" 1
84 1 11 TYR H 1 11 TYR QD . . 3.890 2.996 2.120 3.563 . 0 0 "[ . 1 . 2]" 1
85 1 11 TYR H 1 11 TYR QE . . 5.140 4.997 4.261 5.173 0.033 1 0 "[ . 1 . 2]" 1
86 1 11 TYR H 1 12 GLU H . . 5.500 3.584 2.255 4.540 . 0 0 "[ . 1 . 2]" 1
87 1 11 TYR HA 1 11 TYR QD . . 3.430 2.015 1.937 2.262 . 0 0 "[ . 1 . 2]" 1
88 1 11 TYR HA 1 11 TYR QE . . 4.250 4.332 4.259 4.435 0.185 14 0 "[ . 1 . 2]" 1
89 1 11 TYR HA 1 12 GLU H . . 3.220 2.594 2.187 3.268 0.048 8 0 "[ . 1 . 2]" 1
90 1 11 TYR QB 1 12 GLU H . . 4.130 3.607 2.553 3.930 . 0 0 "[ . 1 . 2]" 1
91 1 11 TYR QD 1 12 GLU H . . 4.590 4.220 4.057 4.425 . 0 0 "[ . 1 . 2]" 1
92 1 12 GLU H 1 12 GLU HB2 . . 3.900 2.857 2.042 3.849 . 0 0 "[ . 1 . 2]" 1
93 1 12 GLU H 1 12 GLU HB3 . . 3.790 2.913 2.328 3.762 . 0 0 "[ . 1 . 2]" 1
94 1 12 GLU H 1 12 GLU QG . . 3.870 3.042 2.038 3.926 0.056 15 0 "[ . 1 . 2]" 1
95 1 12 GLU HA 1 13 GLY H . . 3.490 2.744 2.203 3.543 0.053 5 0 "[ . 1 . 2]" 1
96 1 12 GLU HB3 1 13 GLY H . . 4.240 3.733 2.982 4.242 0.002 15 0 "[ . 1 . 2]" 1
97 1 21 SER H 1 21 SER QB . . 3.850 2.711 2.267 3.431 . 0 0 "[ . 1 . 2]" 1
98 1 21 SER H 1 22 ALA H . . 5.470 3.505 2.684 4.580 . 0 0 "[ . 1 . 2]" 1
99 1 21 SER H 1 22 ALA MB . . 5.500 4.618 3.705 5.440 . 0 0 "[ . 1 . 2]" 1
100 1 21 SER H 1 24 GLU QB . . 4.750 4.503 1.968 4.812 0.062 17 0 "[ . 1 . 2]" 1
101 1 21 SER HA 1 24 GLU H . . 4.150 3.546 2.773 4.159 0.009 17 0 "[ . 1 . 2]" 1
102 1 21 SER HA 1 24 GLU QB . . 4.100 2.643 2.023 4.101 0.001 6 0 "[ . 1 . 2]" 1
103 1 21 SER HA 1 24 GLU HG3 . . 5.250 3.960 3.114 5.284 0.034 17 0 "[ . 1 . 2]" 1
104 1 21 SER QB 1 22 ALA H . . 4.480 3.810 2.903 4.132 . 0 0 "[ . 1 . 2]" 1
105 1 21 SER QB 1 24 GLU H . . 4.380 3.491 2.374 4.261 . 0 0 "[ . 1 . 2]" 1
106 1 22 ALA H 1 23 ALA H . . 4.290 3.220 1.894 4.300 0.010 18 0 "[ . 1 . 2]" 1
107 1 22 ALA H 1 24 GLU H . . 5.500 3.674 2.658 4.376 . 0 0 "[ . 1 . 2]" 1
108 1 23 ALA H 1 23 ALA MB . . 3.100 2.508 1.944 2.948 . 0 0 "[ . 1 . 2]" 1
109 1 23 ALA H 1 24 GLU H . . 3.670 2.481 2.074 2.994 . 0 0 "[ . 1 . 2]" 1
110 1 23 ALA HA 1 26 TYR H . . 5.060 3.651 3.258 5.152 0.092 14 0 "[ . 1 . 2]" 1
111 1 23 ALA HA 1 26 TYR QD . . 2.990 2.452 1.982 3.018 0.028 17 0 "[ . 1 . 2]" 1
112 1 23 ALA MB 1 24 GLU H . . 3.520 3.450 2.382 3.711 0.191 16 0 "[ . 1 . 2]" 1
113 1 23 ALA MB 1 26 TYR QD . . 5.470 2.623 1.818 4.200 . 0 0 "[ . 1 . 2]" 1
114 1 23 ALA MB 1 26 TYR QE . . 4.300 2.682 1.786 3.982 . 0 0 "[ . 1 . 2]" 1
115 1 24 GLU H 1 24 GLU QB . . 2.800 2.385 2.167 2.686 . 0 0 "[ . 1 . 2]" 1
116 1 24 GLU H 1 24 GLU HG2 . . 3.570 2.943 2.015 3.571 0.001 6 0 "[ . 1 . 2]" 1
117 1 24 GLU H 1 24 GLU HG3 . . 3.460 3.255 2.258 3.590 0.130 16 0 "[ . 1 . 2]" 1
118 1 24 GLU HA 1 24 GLU HG2 . . 3.590 2.880 2.172 3.855 0.265 17 0 "[ . 1 . 2]" 1
119 1 24 GLU HA 1 24 GLU HG3 . . 3.370 3.487 3.073 3.622 0.252 13 0 "[ . 1 . 2]" 1
120 1 24 GLU HA 1 27 ALA MB . . 3.930 2.822 1.988 3.981 0.051 14 0 "[ . 1 . 2]" 1
121 1 25 ALA H 1 25 ALA MB . . 3.660 2.212 1.938 2.844 . 0 0 "[ . 1 . 2]" 1
122 1 25 ALA HA 1 28 LYS H . . 4.160 3.852 3.263 4.185 0.025 10 0 "[ . 1 . 2]" 1
123 1 25 ALA MB 1 26 TYR H . . 3.510 2.854 2.221 3.648 0.138 14 0 "[ . 1 . 2]" 1
124 1 26 TYR H 1 26 TYR QB . . 2.810 2.021 1.835 2.425 . 0 0 "[ . 1 . 2]" 1
125 1 26 TYR H 1 26 TYR QD . . 3.680 3.227 2.853 3.447 . 0 0 "[ . 1 . 2]" 1
126 1 26 TYR H 1 26 TYR QE . . 5.500 5.234 4.787 5.538 0.038 19 0 "[ . 1 . 2]" 1
127 1 26 TYR H 1 27 ALA H . . 3.220 2.375 1.926 3.010 . 0 0 "[ . 1 . 2]" 1
128 1 26 TYR HA 1 26 TYR QB . . 2.640 2.230 2.227 2.236 . 0 0 "[ . 1 . 2]" 1
129 1 26 TYR HA 1 26 TYR QD . . 3.160 3.247 3.181 3.483 0.323 17 0 "[ . 1 . 2]" 1
130 1 26 TYR HA 1 29 ARG QG . . 4.680 3.249 1.985 4.170 . 0 0 "[ . 1 . 2]" 1
131 1 26 TYR HA 1 30 ILE MD . . 5.040 4.919 3.822 5.173 0.133 17 0 "[ . 1 . 2]" 1
132 1 26 TYR QB 1 27 ALA H . . 3.220 3.062 2.763 3.259 0.039 19 0 "[ . 1 . 2]" 1
133 1 26 TYR QD 1 27 ALA H . . 3.450 2.985 2.339 3.246 . 0 0 "[ . 1 . 2]" 1
134 1 26 TYR QD 1 27 ALA HA . . 4.000 3.294 2.702 3.571 . 0 0 "[ . 1 . 2]" 1
135 1 26 TYR QD 1 29 ARG QB . . 4.850 4.633 4.079 4.876 0.026 17 0 "[ . 1 . 2]" 1
136 1 26 TYR QD 1 30 ILE MD . . 3.820 2.415 1.911 2.837 . 0 0 "[ . 1 . 2]" 1
137 1 26 TYR QD 1 30 ILE HG12 . . 4.250 2.380 2.048 2.780 . 0 0 "[ . 1 . 2]" 1
138 1 26 TYR QD 1 30 ILE HG13 . . 4.390 2.077 1.972 3.117 . 0 0 "[ . 1 . 2]" 1
139 1 26 TYR QD 1 30 ILE MG . . 4.210 4.289 4.237 4.532 0.322 18 0 "[ . 1 . 2]" 1
140 1 26 TYR QE 1 27 ALA MB . . 4.500 3.161 2.760 3.587 . 0 0 "[ . 1 . 2]" 1
141 1 26 TYR QE 1 30 ILE HB . . 4.200 4.007 3.376 4.377 0.177 18 0 "[ . 1 . 2]" 1
142 1 26 TYR QE 1 30 ILE MD . . 3.490 2.021 1.844 3.599 0.109 20 0 "[ . 1 . 2]" 1
143 1 26 TYR QE 1 30 ILE HG12 . . 4.730 3.483 2.776 3.680 . 0 0 "[ . 1 . 2]" 1
144 1 26 TYR QE 1 30 ILE HG13 . . 4.580 2.237 1.878 2.432 . 0 0 "[ . 1 . 2]" 1
145 1 26 TYR QE 1 30 ILE MG . . 4.580 3.299 3.024 3.529 . 0 0 "[ . 1 . 2]" 1
146 1 27 ALA H 1 27 ALA MB . . 2.860 2.064 1.939 2.189 . 0 0 "[ . 1 . 2]" 1
147 1 27 ALA HA 1 28 LYS H . . 3.280 3.443 3.315 3.639 0.359 16 0 "[ . 1 . 2]" 1
148 1 27 ALA HA 1 30 ILE HB . . 4.020 2.528 2.226 2.940 . 0 0 "[ . 1 . 2]" 1
149 1 27 ALA HA 1 30 ILE MD . . 3.670 3.715 3.650 3.772 0.102 17 0 "[ . 1 . 2]" 1
150 1 27 ALA HA 1 30 ILE HG12 . . 4.220 3.421 1.966 3.900 . 0 0 "[ . 1 . 2]" 1
151 1 27 ALA HA 1 30 ILE HG13 . . 3.930 2.227 2.074 3.096 . 0 0 "[ . 1 . 2]" 1
152 1 27 ALA HA 1 30 ILE MG . . 3.810 3.697 3.466 3.930 0.120 18 0 "[ . 1 . 2]" 1
153 1 28 LYS H 1 28 LYS QG . . 4.690 3.125 2.032 3.910 . 0 0 "[ . 1 . 2]" 1
154 1 28 LYS H 1 29 ARG H . . 3.830 2.531 2.222 2.975 . 0 0 "[ . 1 . 2]" 1
155 1 28 LYS HA 1 31 ALA MB . . 3.680 3.516 3.109 3.687 0.007 1 0 "[ . 1 . 2]" 1
156 1 28 LYS QG 1 29 ARG H . . 4.470 2.459 1.817 3.463 . 0 0 "[ . 1 . 2]" 1
157 1 28 LYS QG 1 29 ARG QB . . 4.460 3.826 2.941 4.178 . 0 0 "[ . 1 . 2]" 1
158 1 29 ARG H 1 29 ARG QB . . 3.770 2.523 2.117 2.735 . 0 0 "[ . 1 . 2]" 1
159 1 29 ARG H 1 29 ARG QD . . 4.190 3.595 2.207 4.470 0.280 10 0 "[ . 1 . 2]" 1
160 1 29 ARG H 1 29 ARG QG . . 4.140 2.323 1.856 3.858 . 0 0 "[ . 1 . 2]" 1
161 1 29 ARG HA 1 29 ARG QD . . 3.870 3.059 2.077 4.017 0.147 17 0 "[ . 1 . 2]" 1
162 1 29 ARG HA 1 32 GLU HB3 . . 4.490 4.295 3.018 5.137 0.647 4 1 "[ +. 1 . 2]" 1
163 1 29 ARG HA 1 32 GLU HG2 . . 4.490 3.810 3.650 4.217 . 0 0 "[ . 1 . 2]" 1
164 1 29 ARG QB 1 29 ARG QD . . 3.310 2.209 1.970 2.438 . 0 0 "[ . 1 . 2]" 1
165 1 29 ARG QB 1 30 ILE H . . 2.960 2.557 2.383 2.655 . 0 0 "[ . 1 . 2]" 1
166 1 29 ARG QD 1 30 ILE H . . 5.500 4.600 2.815 5.216 . 0 0 "[ . 1 . 2]" 1
167 1 29 ARG QG 1 30 ILE H . . 3.820 3.570 2.906 3.949 0.129 17 0 "[ . 1 . 2]" 1
168 1 30 ILE H 1 30 ILE HB . . 2.970 2.500 2.418 2.727 . 0 0 "[ . 1 . 2]" 1
169 1 30 ILE H 1 30 ILE MD . . 4.280 3.587 1.924 3.878 . 0 0 "[ . 1 . 2]" 1
170 1 30 ILE H 1 30 ILE HG12 . . 3.400 2.158 1.860 2.384 . 0 0 "[ . 1 . 2]" 1
171 1 30 ILE H 1 30 ILE HG13 . . 3.180 2.920 2.733 3.388 0.208 20 0 "[ . 1 . 2]" 1
172 1 30 ILE H 1 30 ILE MG . . 3.890 3.717 3.686 3.726 . 0 0 "[ . 1 . 2]" 1
173 1 30 ILE HA 1 30 ILE MD . . 3.020 2.651 1.925 2.941 . 0 0 "[ . 1 . 2]" 1
174 1 30 ILE HA 1 30 ILE HG12 . . 3.260 2.519 2.299 3.480 0.220 20 0 "[ . 1 . 2]" 1
175 1 30 ILE HA 1 30 ILE HG13 . . 3.480 3.634 3.559 3.730 0.250 17 0 "[ . 1 . 2]" 1
176 1 30 ILE HA 1 30 ILE MG . . 2.950 2.464 2.210 2.552 . 0 0 "[ . 1 . 2]" 1
177 1 30 ILE HA 1 32 GLU H . . 4.610 4.534 4.327 4.607 . 0 0 "[ . 1 . 2]" 1
178 1 30 ILE HA 1 33 ALA H . . 3.980 3.378 3.110 3.521 . 0 0 "[ . 1 . 2]" 1
179 1 30 ILE HA 1 33 ALA MB . . 2.920 2.586 2.052 2.873 . 0 0 "[ . 1 . 2]" 1
180 1 30 ILE HB 1 30 ILE MD . . 3.370 3.058 2.964 3.204 . 0 0 "[ . 1 . 2]" 1
181 1 30 ILE MD 1 30 ILE MG . . 3.230 1.792 1.699 2.395 . 0 0 "[ . 1 . 2]" 1
182 1 30 ILE MD 1 31 ALA H . . 5.280 4.815 4.225 5.113 . 0 0 "[ . 1 . 2]" 1
183 1 30 ILE MD 1 33 ALA MB . . 4.580 3.807 3.244 4.200 . 0 0 "[ . 1 . 2]" 1
184 1 30 ILE HG13 1 30 ILE MG . . 3.690 2.773 2.103 2.952 . 0 0 "[ . 1 . 2]" 1
185 1 30 ILE MG 1 32 GLU H . . 5.500 5.020 4.755 5.274 . 0 0 "[ . 1 . 2]" 1
186 1 30 ILE MG 1 33 ALA MB . . 3.630 3.341 2.534 3.632 0.002 13 0 "[ . 1 . 2]" 1
187 1 30 ILE MG 1 34 MET H . . 4.610 3.572 2.784 3.810 . 0 0 "[ . 1 . 2]" 1
188 1 30 ILE MG 1 34 MET HG2 . . 3.880 2.937 2.081 3.658 . 0 0 "[ . 1 . 2]" 1
189 1 30 ILE MG 1 34 MET HG3 . . 4.150 2.654 2.204 4.015 . 0 0 "[ . 1 . 2]" 1
190 1 31 ALA H 1 31 ALA MB . . 2.970 2.036 1.938 2.179 . 0 0 "[ . 1 . 2]" 1
191 1 31 ALA H 1 32 GLU H . . 3.450 2.998 2.904 3.092 . 0 0 "[ . 1 . 2]" 1
192 1 31 ALA HA 1 34 MET H . . 4.440 3.574 3.284 4.000 . 0 0 "[ . 1 . 2]" 1
193 1 31 ALA HA 1 34 MET QB . . 4.390 2.769 2.277 4.386 . 0 0 "[ . 1 . 2]" 1
194 1 31 ALA HA 1 34 MET HG2 . . 5.180 4.256 2.001 5.185 0.005 14 0 "[ . 1 . 2]" 1
195 1 31 ALA HA 1 34 MET HG3 . . 4.330 3.595 2.260 4.907 0.577 2 1 "[ + . 1 . 2]" 1
196 1 31 ALA MB 1 32 GLU H . . 3.630 2.443 2.259 2.564 . 0 0 "[ . 1 . 2]" 1
197 1 32 GLU H 1 32 GLU HB2 . . 3.500 2.826 2.457 3.477 . 0 0 "[ . 1 . 2]" 1
198 1 32 GLU H 1 32 GLU HB3 . . 3.870 3.201 2.077 3.556 . 0 0 "[ . 1 . 2]" 1
199 1 32 GLU H 1 32 GLU HG2 . . 3.710 2.506 2.305 3.091 . 0 0 "[ . 1 . 2]" 1
200 1 32 GLU H 1 32 GLU HG3 . . 4.180 2.731 2.065 4.066 . 0 0 "[ . 1 . 2]" 1
201 1 32 GLU H 1 33 ALA H . . 3.490 2.965 2.730 3.056 . 0 0 "[ . 1 . 2]" 1
202 1 32 GLU HA 1 32 GLU HG2 . . 3.520 2.738 2.344 3.810 0.290 11 0 "[ . 1 . 2]" 1
203 1 32 GLU HA 1 32 GLU HG3 . . 3.350 3.549 3.484 3.610 0.260 20 0 "[ . 1 . 2]" 1
204 1 32 GLU HA 1 35 ALA H . . 5.500 3.439 2.913 4.687 . 0 0 "[ . 1 . 2]" 1
205 1 32 GLU HA 1 35 ALA MB . . 3.050 2.265 1.991 3.061 0.011 2 0 "[ . 1 . 2]" 1
206 1 32 GLU HB2 1 33 ALA H . . 3.590 2.740 2.303 4.007 0.417 14 0 "[ . 1 . 2]" 1
207 1 32 GLU HB3 1 33 ALA H . . 3.510 3.527 3.460 3.634 0.124 20 0 "[ . 1 . 2]" 1
208 1 32 GLU HG2 1 33 ALA H . . 4.390 3.898 1.837 4.595 0.205 2 0 "[ . 1 . 2]" 1
209 1 32 GLU HG3 1 33 ALA H . . 4.560 3.731 2.315 4.357 . 0 0 "[ . 1 . 2]" 1
210 1 33 ALA H 1 33 ALA MB . . 3.060 2.062 1.937 2.161 . 0 0 "[ . 1 . 2]" 1
211 1 33 ALA H 1 34 MET H . . 3.770 2.916 2.735 3.119 . 0 0 "[ . 1 . 2]" 1
212 1 33 ALA MB 1 34 MET H . . 3.570 2.393 1.973 2.772 . 0 0 "[ . 1 . 2]" 1
213 1 33 ALA MB 1 34 MET HG2 . . 4.710 3.276 2.772 4.264 . 0 0 "[ . 1 . 2]" 1
214 1 34 MET H 1 34 MET QB . . 2.640 2.359 2.164 2.691 0.051 20 0 "[ . 1 . 2]" 1
215 1 34 MET H 1 34 MET HG2 . . 3.490 2.425 1.950 3.446 . 0 0 "[ . 1 . 2]" 1
216 1 34 MET H 1 34 MET HG3 . . 3.690 3.015 2.088 3.486 . 0 0 "[ . 1 . 2]" 1
217 1 34 MET H 1 35 ALA H . . 3.540 2.733 2.373 3.605 0.065 20 0 "[ . 1 . 2]" 1
218 1 34 MET HA 1 34 MET HG2 . . 3.820 2.786 2.163 3.933 0.113 15 0 "[ . 1 . 2]" 1
219 1 34 MET HA 1 34 MET HG3 . . 3.430 3.630 2.925 3.839 0.409 2 0 "[ . 1 . 2]" 1
220 1 34 MET HA 1 35 ALA H . . 3.400 3.371 2.622 3.483 0.083 2 0 "[ . 1 . 2]" 1
221 1 34 MET QB 1 35 ALA H . . 3.730 3.283 3.051 4.067 0.337 20 0 "[ . 1 . 2]" 1
222 1 34 MET HG3 1 35 ALA H . . 5.500 5.009 2.411 5.744 0.244 9 0 "[ . 1 . 2]" 1
223 1 35 ALA H 1 35 ALA MB . . 2.990 2.216 2.039 2.726 . 0 0 "[ . 1 . 2]" 1
224 1 35 ALA MB 1 36 LYS H . . 4.340 3.238 2.305 3.782 . 0 0 "[ . 1 . 2]" 1
225 1 36 LYS H 1 36 LYS QD . . 5.500 3.896 1.864 4.830 . 0 0 "[ . 1 . 2]" 1
226 1 36 LYS HA 1 36 LYS QD . . 4.320 3.490 2.242 4.356 0.036 15 0 "[ . 1 . 2]" 1
227 1 36 LYS HB2 1 37 GLY H . . 5.140 3.759 2.447 4.650 . 0 0 "[ . 1 . 2]" 1
228 1 36 LYS HB3 1 37 GLY H . . 4.410 3.599 2.207 4.713 0.303 15 0 "[ . 1 . 2]" 1
229 1 36 LYS QD 1 36 LYS HG2 . . 2.440 2.381 2.186 2.563 0.123 20 0 "[ . 1 . 2]" 1
stop_
save_
Contact the webmaster for help, if required. Friday, May 10, 2024 1:58:08 PM GMT (wattos1)