NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
652616 |
6szf   |
34440 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6szf
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 295
_Distance_constraint_stats_list.Viol_count 336
_Distance_constraint_stats_list.Viol_total 796.209
_Distance_constraint_stats_list.Viol_max 1.877
_Distance_constraint_stats_list.Viol_rms 0.1632
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0270
_Distance_constraint_stats_list.Viol_average_violations_only 0.2370
_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 ASP 0.000 0.000 . 0 "[ . 1]"
1 2 ALA 0.000 0.000 . 0 "[ . 1]"
1 3 GLU 0.191 0.070 8 0 "[ . 1]"
1 4 PHE 0.107 0.045 8 0 "[ . 1]"
1 5 ARG 0.258 0.027 10 0 "[ . 1]"
1 6 HIS 0.363 0.070 8 0 "[ . 1]"
1 7 ASP 1.519 0.171 4 0 "[ . 1]"
1 8 SER 0.790 0.078 4 0 "[ . 1]"
1 9 GLY 0.000 0.000 . 0 "[ . 1]"
1 10 TYR 0.549 0.112 5 0 "[ . 1]"
1 11 GLU 2.767 0.171 4 0 "[ . 1]"
1 12 VAL 0.033 0.033 5 0 "[ . 1]"
1 13 HIS 20.673 1.762 1 10 [+******-**]
1 14 HIS 1.841 0.145 8 0 "[ . 1]"
1 15 GLN 21.292 1.762 1 10 [+*******-*]
1 16 LYS 1.110 0.213 9 0 "[ . 1]"
1 17 LEU 3.197 0.615 10 2 "[ . - +]"
1 18 VAL 0.333 0.080 9 0 "[ . 1]"
1 19 PHE 2.026 0.887 9 1 "[ . +1]"
1 20 PHE 0.857 0.155 8 0 "[ . 1]"
1 21 ALA 0.001 0.001 3 0 "[ . 1]"
1 22 GLU 0.642 0.056 10 0 "[ . 1]"
1 23 ASP 0.361 0.056 10 0 "[ . 1]"
1 24 VAL 0.003 0.002 10 0 "[ . 1]"
1 25 GLY 0.000 0.000 . 0 "[ . 1]"
1 26 SER 0.000 0.000 . 0 "[ . 1]"
1 27 ASN 0.002 0.002 10 0 "[ . 1]"
1 28 LYS 6.164 0.492 10 0 "[ . 1]"
1 29 GLY 3.374 0.492 10 0 "[ . 1]"
1 30 ALA 18.630 1.877 10 10 [***-*****+]
1 31 ILE 37.825 1.877 10 10 [*****-***+]
1 32 ILE 9.355 0.756 2 10 [*+***-****]
1 33 GLY 8.258 0.865 9 10 [**-*****+*]
1 34 LEU 0.000 0.000 . 0 "[ . 1]"
1 35 MET 4.494 0.297 9 0 "[ . 1]"
1 36 VAL 2.788 0.297 9 0 "[ . 1]"
1 37 GLY 1.031 0.187 3 0 "[ . 1]"
1 38 GLY 0.000 0.000 . 0 "[ . 1]"
1 39 VAL 0.187 0.187 3 0 "[ . 1]"
1 40 VAL 0.000 0.000 . 0 "[ . 1]"
1 41 ILE 0.172 0.172 7 0 "[ . 1]"
1 42 ALA 0.172 0.172 7 0 "[ . 1]"
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 ASP H1 1 1 ASP QB . . 5.820 2.744 2.087 3.480 . 0 0 "[ . 1]" 1
2 1 1 ASP H1 1 2 ALA H . . 3.480 2.666 2.026 3.461 . 0 0 "[ . 1]" 1
3 1 1 ASP HA 1 2 ALA H . . 4.450 3.226 2.151 3.567 . 0 0 "[ . 1]" 1
4 1 1 ASP HA 1 4 PHE QB . . 6.380 4.627 2.989 5.703 . 0 0 "[ . 1]" 1
5 1 1 ASP QB 1 2 ALA H . . 6.160 2.832 1.942 3.976 . 0 0 "[ . 1]" 1
6 1 2 ALA H 1 3 GLU H . . 3.270 2.484 1.909 2.750 . 0 0 "[ . 1]" 1
7 1 2 ALA HA 1 3 GLU H . . 5.500 3.303 2.932 3.535 . 0 0 "[ . 1]" 1
8 1 2 ALA HA 1 5 ARG QB . . 4.230 2.860 2.728 2.977 . 0 0 "[ . 1]" 1
9 1 2 ALA HA 1 5 ARG QD . . 6.380 4.255 3.814 4.628 . 0 0 "[ . 1]" 1
10 1 2 ALA MB 1 3 GLU H . . 6.520 3.061 2.617 3.623 . 0 0 "[ . 1]" 1
11 1 3 GLU H 1 4 PHE H . . 3.610 2.664 2.471 2.815 . 0 0 "[ . 1]" 1
12 1 3 GLU H 1 5 ARG QD . . 6.380 5.334 4.907 5.470 . 0 0 "[ . 1]" 1
13 1 3 GLU HA 1 4 PHE H . . 4.260 3.562 3.537 3.570 . 0 0 "[ . 1]" 1
14 1 3 GLU HA 1 6 HIS H . . 5.500 3.773 3.551 3.941 . 0 0 "[ . 1]" 1
15 1 3 GLU HA 1 6 HIS HB2 . . 5.070 2.645 2.267 5.080 0.010 8 0 "[ . 1]" 1
16 1 3 GLU HA 1 6 HIS HB3 . . 5.250 3.487 3.310 4.020 . 0 0 "[ . 1]" 1
17 1 3 GLU HA 1 6 HIS HE1 . . 5.500 5.518 5.504 5.570 0.070 8 0 "[ . 1]" 1
18 1 3 GLU QB 1 4 PHE H . . 6.380 2.350 2.235 2.535 . 0 0 "[ . 1]" 1
19 1 3 GLU QG 1 4 PHE H . . 6.380 4.036 3.657 4.306 . 0 0 "[ . 1]" 1
20 1 3 GLU QG 1 4 PHE QD . . 8.510 5.945 5.293 6.596 . 0 0 "[ . 1]" 1
21 1 4 PHE H 1 5 ARG H . . 3.950 2.711 2.686 2.728 . 0 0 "[ . 1]" 1
22 1 4 PHE HA 1 5 ARG H . . 5.380 3.504 3.468 3.560 . 0 0 "[ . 1]" 1
23 1 4 PHE HA 1 7 ASP H . . 5.500 5.323 4.073 5.545 0.045 8 0 "[ . 1]" 1
24 1 4 PHE HA 1 7 ASP QB . . 6.350 5.182 3.908 5.691 . 0 0 "[ . 1]" 1
25 1 4 PHE QD 1 5 ARG HA . . 7.630 4.800 3.561 5.822 . 0 0 "[ . 1]" 1
26 1 4 PHE QD 1 5 ARG QD . . 8.510 3.713 2.541 4.594 . 0 0 "[ . 1]" 1
27 1 4 PHE QD 1 7 ASP QB . . 8.510 5.677 4.735 6.303 . 0 0 "[ . 1]" 1
28 1 5 ARG H 1 5 ARG HG2 . . 5.500 4.214 3.980 4.341 . 0 0 "[ . 1]" 1
29 1 5 ARG H 1 5 ARG HG3 . . 5.500 4.197 3.929 4.347 . 0 0 "[ . 1]" 1
30 1 5 ARG H 1 6 HIS H . . 5.040 2.683 2.574 2.725 . 0 0 "[ . 1]" 1
31 1 5 ARG HA 1 5 ARG HG3 . . 2.400 2.426 2.423 2.427 0.027 10 0 "[ . 1]" 1
32 1 5 ARG HA 1 6 HIS H . . 4.690 3.100 3.006 3.433 . 0 0 "[ . 1]" 1
33 1 5 ARG QB 1 5 ARG HE . . 4.010 3.717 3.586 3.842 . 0 0 "[ . 1]" 1
34 1 5 ARG QB 1 5 ARG HG2 . . 2.400 2.163 2.163 2.164 . 0 0 "[ . 1]" 1
35 1 5 ARG QB 1 5 ARG HG3 . . 2.400 2.341 2.340 2.345 . 0 0 "[ . 1]" 1
36 1 5 ARG QB 1 6 HIS H . . 4.660 3.573 3.044 3.705 . 0 0 "[ . 1]" 1
37 1 6 HIS H 1 6 HIS HB2 . . 4.260 2.535 2.108 3.416 . 0 0 "[ . 1]" 1
38 1 6 HIS H 1 6 HIS HB3 . . 4.320 2.974 2.652 3.108 . 0 0 "[ . 1]" 1
39 1 6 HIS H 1 7 ASP H . . 4.820 2.855 2.663 3.726 . 0 0 "[ . 1]" 1
40 1 6 HIS HA 1 7 ASP H . . 3.640 2.925 2.239 3.564 . 0 0 "[ . 1]" 1
41 1 6 HIS HB2 1 6 HIS HE1 . . 5.500 4.796 4.717 5.253 . 0 0 "[ . 1]" 1
42 1 6 HIS HB2 1 7 ASP H . . 4.790 4.279 3.074 4.461 . 0 0 "[ . 1]" 1
43 1 6 HIS HB3 1 6 HIS HE1 . . 5.500 5.036 4.729 5.215 . 0 0 "[ . 1]" 1
44 1 6 HIS HB3 1 7 ASP H . . 5.340 3.938 1.986 4.555 . 0 0 "[ . 1]" 1
45 1 6 HIS HD2 1 7 ASP HA . . 5.500 5.122 4.797 5.550 0.050 8 0 "[ . 1]" 1
46 1 6 HIS HD2 1 8 SER HA . . 5.500 5.441 4.816 5.517 0.017 7 0 "[ . 1]" 1
47 1 7 ASP H 1 8 SER H . . 4.320 4.288 3.819 4.372 0.052 3 0 "[ . 1]" 1
48 1 7 ASP H 1 11 GLU HA . . 5.040 5.091 5.062 5.211 0.171 4 0 "[ . 1]" 1
49 1 7 ASP HA 1 8 SER H . . 4.570 2.283 2.139 3.563 . 0 0 "[ . 1]" 1
50 1 7 ASP HA 1 10 TYR H . . 3.790 3.841 3.767 3.902 0.112 5 0 "[ . 1]" 1
51 1 7 ASP HA 1 10 TYR QB . . 6.320 4.110 3.757 4.259 . 0 0 "[ . 1]" 1
52 1 7 ASP HA 1 10 TYR QD . . 7.630 6.065 5.386 6.307 . 0 0 "[ . 1]" 1
53 1 7 ASP QB 1 8 SER H . . 6.130 3.435 1.896 3.793 . 0 0 "[ . 1]" 1
54 1 7 ASP QB 1 10 TYR QD . . 8.510 4.086 3.621 6.529 . 0 0 "[ . 1]" 1
55 1 8 SER H 1 9 GLY H . . 4.570 2.697 2.525 3.953 . 0 0 "[ . 1]" 1
56 1 8 SER HA 1 9 GLY H . . 4.850 3.261 2.356 3.433 . 0 0 "[ . 1]" 1
57 1 8 SER HA 1 11 GLU HB2 . . 5.500 5.515 5.479 5.562 0.062 4 0 "[ . 1]" 1
58 1 8 SER HA 1 11 GLU HB3 . . 4.450 4.472 4.421 4.528 0.078 4 0 "[ . 1]" 1
59 1 9 GLY H 1 10 TYR H . . 3.420 1.954 1.853 2.433 . 0 0 "[ . 1]" 1
60 1 9 GLY QA 1 10 TYR H . . 5.260 2.804 2.770 2.863 . 0 0 "[ . 1]" 1
61 1 9 GLY QA 1 12 VAL HB . . 4.860 4.129 4.078 4.155 . 0 0 "[ . 1]" 1
62 1 10 TYR H 1 11 GLU H . . 5.500 2.253 2.080 2.576 . 0 0 "[ . 1]" 1
63 1 10 TYR HA 1 11 GLU H . . 4.970 3.405 3.109 3.448 . 0 0 "[ . 1]" 1
64 1 10 TYR HA 1 12 VAL H . . 5.500 3.942 3.475 4.304 . 0 0 "[ . 1]" 1
65 1 10 TYR QB 1 11 GLU H . . 6.230 3.078 2.986 3.607 . 0 0 "[ . 1]" 1
66 1 10 TYR QD 1 11 GLU H . . 7.630 4.664 4.374 4.969 . 0 0 "[ . 1]" 1
67 1 10 TYR QD 1 11 GLU HA . . 7.630 4.595 3.868 5.129 . 0 0 "[ . 1]" 1
68 1 10 TYR QD 1 11 GLU QG . . 8.510 5.505 5.164 6.217 . 0 0 "[ . 1]" 1
69 1 10 TYR QD 1 14 HIS HD2 . . 7.630 5.362 4.163 6.036 . 0 0 "[ . 1]" 1
70 1 10 TYR QE 1 14 HIS HD2 . . 7.630 6.024 4.992 6.713 . 0 0 "[ . 1]" 1
71 1 11 GLU H 1 11 GLU HG2 . . 5.500 4.359 2.664 4.818 . 0 0 "[ . 1]" 1
72 1 11 GLU H 1 11 GLU HG3 . . 5.500 4.640 3.975 5.000 . 0 0 "[ . 1]" 1
73 1 11 GLU H 1 12 VAL H . . 5.070 2.898 2.198 3.407 . 0 0 "[ . 1]" 1
74 1 11 GLU HA 1 12 VAL H . . 5.500 2.781 2.493 3.150 . 0 0 "[ . 1]" 1
75 1 11 GLU HA 1 14 HIS HB2 . . 5.500 5.575 5.559 5.605 0.105 6 0 "[ . 1]" 1
76 1 11 GLU HA 1 14 HIS HB3 . . 4.880 4.989 4.965 5.025 0.145 8 0 "[ . 1]" 1
77 1 11 GLU HB3 1 12 VAL H . . 4.820 4.211 3.796 4.353 . 0 0 "[ . 1]" 1
78 1 11 GLU HG2 1 12 VAL H . . 5.500 4.620 3.401 5.391 . 0 0 "[ . 1]" 1
79 1 12 VAL H 1 12 VAL HB . . 4.320 3.119 3.014 3.283 . 0 0 "[ . 1]" 1
80 1 12 VAL H 1 13 HIS H . . 4.820 4.239 4.226 4.260 . 0 0 "[ . 1]" 1
81 1 12 VAL HA 1 13 HIS H . . 5.190 2.871 2.856 2.906 . 0 0 "[ . 1]" 1
82 1 12 VAL HB 1 13 HIS H . . 5.500 1.977 1.949 2.008 . 0 0 "[ . 1]" 1
83 1 12 VAL HB 1 15 GLN H . . 4.880 4.785 4.735 4.913 0.033 5 0 "[ . 1]" 1
84 1 12 VAL MG1 1 13 HIS H . . 6.520 2.007 1.899 2.085 . 0 0 "[ . 1]" 1
85 1 12 VAL MG1 1 13 HIS HA . . 6.520 4.155 4.086 4.202 . 0 0 "[ . 1]" 1
86 1 12 VAL MG1 1 13 HIS HD2 . . 6.520 5.028 4.913 5.149 . 0 0 "[ . 1]" 1
87 1 12 VAL MG1 1 15 GLN H . . 6.520 5.460 5.435 5.524 . 0 0 "[ . 1]" 1
88 1 12 VAL MG1 1 15 GLN QG . . 7.400 6.172 5.743 6.656 . 0 0 "[ . 1]" 1
89 1 12 VAL MG2 1 13 HIS H . . 6.520 3.586 3.560 3.602 . 0 0 "[ . 1]" 1
90 1 12 VAL MG2 1 13 HIS HD2 . . 6.520 5.464 5.459 5.468 . 0 0 "[ . 1]" 1
91 1 12 VAL MG2 1 14 HIS H . . 6.520 3.640 3.605 3.687 . 0 0 "[ . 1]" 1
92 1 12 VAL MG2 1 14 HIS HD2 . . 6.520 4.671 4.586 4.903 . 0 0 "[ . 1]" 1
93 1 12 VAL MG2 1 15 GLN H . . 6.520 4.974 4.913 5.165 . 0 0 "[ . 1]" 1
94 1 12 VAL MG2 1 15 GLN QE . . 6.520 4.026 3.408 4.551 . 0 0 "[ . 1]" 1
95 1 12 VAL MG2 1 15 GLN QG . . 7.400 4.999 4.681 5.292 . 0 0 "[ . 1]" 1
96 1 13 HIS H 1 14 HIS H . . 3.330 2.803 2.784 2.814 . 0 0 "[ . 1]" 1
97 1 13 HIS HA 1 13 HIS HE1 . . 5.500 5.679 5.671 5.687 0.187 9 0 "[ . 1]" 1
98 1 13 HIS HA 1 16 LYS HB2 . . 3.920 3.640 3.333 3.924 0.004 7 0 "[ . 1]" 1
99 1 13 HIS HA 1 16 LYS HB3 . . 5.130 4.687 4.210 5.156 0.026 6 0 "[ . 1]" 1
100 1 13 HIS HA 1 16 LYS QD . . 6.380 3.920 3.725 4.044 . 0 0 "[ . 1]" 1
101 1 13 HIS HD2 1 15 GLN HA . . 5.500 7.231 7.220 7.262 1.762 1 10 [+******-**] 1
102 1 13 HIS HE1 1 17 LEU QD . . 6.520 6.184 4.670 7.135 0.615 10 2 "[ . - +]" 1
103 1 14 HIS H 1 14 HIS HB2 . . 4.170 2.120 2.112 2.135 . 0 0 "[ . 1]" 1
104 1 14 HIS H 1 15 GLN H . . 3.550 2.892 2.872 2.924 . 0 0 "[ . 1]" 1
105 1 14 HIS HA 1 14 HIS HE1 . . 5.500 4.653 4.406 5.006 . 0 0 "[ . 1]" 1
106 1 14 HIS HA 1 15 GLN H . . 4.600 3.519 3.506 3.525 . 0 0 "[ . 1]" 1
107 1 14 HIS HB2 1 14 HIS HE1 . . 5.500 5.329 5.287 5.345 . 0 0 "[ . 1]" 1
108 1 14 HIS HB3 1 14 HIS HE1 . . 5.500 4.949 4.792 5.089 . 0 0 "[ . 1]" 1
109 1 14 HIS HB3 1 15 GLN H . . 5.410 2.820 2.790 2.873 . 0 0 "[ . 1]" 1
110 1 15 GLN H 1 15 GLN HB2 . . 4.320 3.544 2.699 3.796 . 0 0 "[ . 1]" 1
111 1 15 GLN H 1 16 LYS H . . 5.040 4.195 3.993 4.410 . 0 0 "[ . 1]" 1
112 1 15 GLN HA 1 16 LYS H . . 2.400 2.195 2.138 2.247 . 0 0 "[ . 1]" 1
113 1 15 GLN HA 1 17 LEU H . . 3.270 3.432 3.229 3.579 0.309 7 0 "[ . 1]" 1
114 1 15 GLN HA 1 18 VAL H . . 4.070 3.911 3.647 4.150 0.080 9 0 "[ . 1]" 1
115 1 15 GLN HA 1 18 VAL HB . . 4.510 4.513 4.406 4.558 0.048 3 0 "[ . 1]" 1
116 1 15 GLN HA 1 18 VAL QG . . 7.600 3.325 2.763 3.985 . 0 0 "[ . 1]" 1
117 1 15 GLN HB2 1 16 LYS H . . 5.500 3.434 2.853 4.381 . 0 0 "[ . 1]" 1
118 1 15 GLN HB3 1 16 LYS H . . 3.830 3.934 3.839 4.043 0.213 9 0 "[ . 1]" 1
119 1 15 GLN QE 1 19 PHE QD . . 7.630 6.364 5.424 8.517 0.887 9 1 "[ . +1]" 1
120 1 15 GLN QG 1 16 LYS H . . 6.380 4.615 4.492 4.883 . 0 0 "[ . 1]" 1
121 1 15 GLN QG 1 19 PHE QD . . 8.510 5.985 5.232 6.503 . 0 0 "[ . 1]" 1
122 1 16 LYS H 1 16 LYS HB2 . . 4.200 3.328 3.051 3.711 . 0 0 "[ . 1]" 1
123 1 16 LYS H 1 17 LEU H . . 5.000 1.829 1.801 1.874 . 0 0 "[ . 1]" 1
124 1 16 LYS HA 1 17 LEU H . . 5.500 3.333 3.216 3.480 . 0 0 "[ . 1]" 1
125 1 16 LYS HA 1 19 PHE QB . . 5.730 3.736 3.386 4.114 . 0 0 "[ . 1]" 1
126 1 16 LYS HA 1 19 PHE QD . . 7.630 5.445 5.101 5.984 . 0 0 "[ . 1]" 1
127 1 16 LYS HB2 1 16 LYS QD . . 3.280 2.203 2.077 2.299 . 0 0 "[ . 1]" 1
128 1 16 LYS HB3 1 16 LYS QD . . 3.280 2.633 2.524 2.705 . 0 0 "[ . 1]" 1
129 1 16 LYS QE 1 17 LEU QD . . 7.400 3.938 2.095 5.009 . 0 0 "[ . 1]" 1
130 1 16 LYS QG 1 17 LEU H . . 6.380 4.029 3.534 4.380 . 0 0 "[ . 1]" 1
131 1 16 LYS QG 1 19 PHE H . . 6.200 5.462 5.262 5.594 . 0 0 "[ . 1]" 1
132 1 17 LEU H 1 18 VAL H . . 4.320 1.925 1.843 2.076 . 0 0 "[ . 1]" 1
133 1 17 LEU HA 1 18 VAL H . . 3.920 3.428 3.321 3.515 . 0 0 "[ . 1]" 1
134 1 17 LEU HA 1 20 PHE QB . . 4.950 4.308 4.011 4.482 . 0 0 "[ . 1]" 1
135 1 17 LEU HA 1 20 PHE QD . . 7.630 5.568 4.723 6.444 . 0 0 "[ . 1]" 1
136 1 17 LEU QB 1 18 VAL H . . 6.160 3.195 2.891 3.558 . 0 0 "[ . 1]" 1
137 1 17 LEU QB 1 20 PHE QD . . 8.510 6.311 5.656 6.704 . 0 0 "[ . 1]" 1
138 1 17 LEU QD 1 20 PHE QD . . 8.650 5.688 3.637 7.150 . 0 0 "[ . 1]" 1
139 1 18 VAL H 1 19 PHE H . . 5.130 2.564 2.530 2.697 . 0 0 "[ . 1]" 1
140 1 18 VAL HA 1 19 PHE H . . 5.500 3.284 3.203 3.449 . 0 0 "[ . 1]" 1
141 1 18 VAL HA 1 21 ALA H . . 5.500 3.398 3.169 3.551 . 0 0 "[ . 1]" 1
142 1 18 VAL HA 1 21 ALA MB . . 3.420 2.625 2.497 2.755 . 0 0 "[ . 1]" 1
143 1 18 VAL HB 1 19 PHE H . . 4.690 4.249 3.983 4.345 . 0 0 "[ . 1]" 1
144 1 18 VAL QG 1 19 PHE HA . . 7.600 3.257 3.069 3.347 . 0 0 "[ . 1]" 1
145 1 18 VAL QG 1 19 PHE QB . . 6.990 3.286 3.004 3.482 . 0 0 "[ . 1]" 1
146 1 18 VAL QG 1 19 PHE QD . . 9.730 3.648 3.147 4.068 . 0 0 "[ . 1]" 1
147 1 18 VAL QG 1 20 PHE HA . . 7.600 5.680 5.666 5.704 . 0 0 "[ . 1]" 1
148 1 18 VAL QG 1 21 ALA H . . 7.600 3.786 3.639 3.999 . 0 0 "[ . 1]" 1
149 1 18 VAL QG 1 22 GLU H . . 7.600 3.660 3.509 3.992 . 0 0 "[ . 1]" 1
150 1 18 VAL QG 1 22 GLU QG . . 7.600 4.059 3.873 4.189 . 0 0 "[ . 1]" 1
151 1 19 PHE H 1 20 PHE H . . 4.880 2.966 2.651 3.508 . 0 0 "[ . 1]" 1
152 1 19 PHE HA 1 20 PHE H . . 2.930 2.907 2.615 3.085 0.155 8 0 "[ . 1]" 1
153 1 19 PHE HA 1 20 PHE QD . . 7.630 5.648 5.249 6.120 . 0 0 "[ . 1]" 1
154 1 19 PHE HA 1 22 GLU H . . 5.500 4.529 4.449 4.596 . 0 0 "[ . 1]" 1
155 1 19 PHE HA 1 22 GLU HB2 . . 4.970 4.998 4.992 5.007 0.037 10 0 "[ . 1]" 1
156 1 19 PHE HA 1 22 GLU HB3 . . 5.410 5.126 5.072 5.174 . 0 0 "[ . 1]" 1
157 1 19 PHE QB 1 20 PHE H . . 5.670 3.768 3.630 3.962 . 0 0 "[ . 1]" 1
158 1 19 PHE QB 1 20 PHE QD . . 6.930 4.474 3.369 5.656 . 0 0 "[ . 1]" 1
159 1 19 PHE QD 1 20 PHE HA . . 7.630 5.176 4.943 5.432 . 0 0 "[ . 1]" 1
160 1 19 PHE QD 1 20 PHE QB . . 8.510 4.745 4.384 5.034 . 0 0 "[ . 1]" 1
161 1 19 PHE QD 1 23 ASP QB . . 8.510 6.908 6.753 7.003 . 0 0 "[ . 1]" 1
162 1 20 PHE H 1 21 ALA H . . 3.920 1.882 1.875 1.889 . 0 0 "[ . 1]" 1
163 1 20 PHE HA 1 21 ALA H . . 5.500 3.231 3.047 3.505 . 0 0 "[ . 1]" 1
164 1 20 PHE HA 1 23 ASP QB . . 6.070 3.973 3.586 4.244 . 0 0 "[ . 1]" 1
165 1 20 PHE HA 1 24 VAL MG2 . . 6.520 4.413 3.986 5.283 . 0 0 "[ . 1]" 1
166 1 20 PHE QB 1 21 ALA H . . 5.880 3.326 2.776 3.678 . 0 0 "[ . 1]" 1
167 1 20 PHE QD 1 21 ALA H . . 7.630 4.656 3.927 4.971 . 0 0 "[ . 1]" 1
168 1 20 PHE QD 1 21 ALA HA . . 7.630 4.853 4.144 5.329 . 0 0 "[ . 1]" 1
169 1 20 PHE QD 1 21 ALA MB . . 8.650 5.120 4.280 5.571 . 0 0 "[ . 1]" 1
170 1 20 PHE QD 1 23 ASP QB . . 8.510 4.496 3.595 5.300 . 0 0 "[ . 1]" 1
171 1 20 PHE QD 1 24 VAL MG1 . . 8.650 5.775 5.086 7.133 . 0 0 "[ . 1]" 1
172 1 21 ALA H 1 22 GLU H . . 3.830 2.157 1.885 2.566 . 0 0 "[ . 1]" 1
173 1 21 ALA HA 1 22 GLU H . . 4.970 3.472 3.443 3.494 . 0 0 "[ . 1]" 1
174 1 21 ALA HA 1 24 VAL HB . . 4.630 3.720 3.348 4.631 0.001 3 0 "[ . 1]" 1
175 1 21 ALA HA 1 24 VAL MG1 . . 6.520 4.732 4.530 5.173 . 0 0 "[ . 1]" 1
176 1 21 ALA HA 1 24 VAL MG2 . . 6.520 2.596 2.247 3.543 . 0 0 "[ . 1]" 1
177 1 21 ALA MB 1 22 GLU H . . 6.520 2.887 2.795 3.012 . 0 0 "[ . 1]" 1
178 1 21 ALA MB 1 23 ASP H . . 6.520 4.368 4.315 4.432 . 0 0 "[ . 1]" 1
179 1 22 GLU H 1 22 GLU HB2 . . 3.830 2.337 2.306 2.379 . 0 0 "[ . 1]" 1
180 1 22 GLU H 1 23 ASP H . . 5.070 3.501 3.426 3.554 . 0 0 "[ . 1]" 1
181 1 22 GLU HA 1 23 ASP H . . 2.550 2.586 2.573 2.606 0.056 10 0 "[ . 1]" 1
182 1 22 GLU HB2 1 22 GLU QG . . 2.400 2.266 2.158 2.311 . 0 0 "[ . 1]" 1
183 1 22 GLU HB3 1 22 GLU QG . . 2.400 2.200 2.163 2.302 . 0 0 "[ . 1]" 1
184 1 23 ASP H 1 23 ASP HA . . 2.830 2.809 2.800 2.821 . 0 0 "[ . 1]" 1
185 1 23 ASP HA 1 26 SER H . . 4.970 3.790 3.401 4.160 . 0 0 "[ . 1]" 1
186 1 23 ASP QB 1 24 VAL MG2 . . 7.400 3.418 3.034 3.654 . 0 0 "[ . 1]" 1
187 1 24 VAL H 1 24 VAL HB . . 4.070 2.620 2.539 2.671 . 0 0 "[ . 1]" 1
188 1 24 VAL HA 1 25 GLY H . . 3.890 3.504 3.471 3.574 . 0 0 "[ . 1]" 1
189 1 24 VAL HA 1 26 SER H . . 5.500 3.820 3.614 4.267 . 0 0 "[ . 1]" 1
190 1 24 VAL HA 1 27 ASN H . . 5.340 5.229 4.644 5.342 0.002 10 0 "[ . 1]" 1
191 1 24 VAL HB 1 25 GLY QA . . 5.510 3.901 3.714 3.985 . 0 0 "[ . 1]" 1
192 1 24 VAL MG1 1 25 GLY QA . . 7.400 3.534 3.123 3.717 . 0 0 "[ . 1]" 1
193 1 24 VAL MG2 1 25 GLY QA . . 7.400 4.914 4.809 4.968 . 0 0 "[ . 1]" 1
194 1 25 GLY H 1 26 SER H . . 4.290 2.734 2.664 2.788 . 0 0 "[ . 1]" 1
195 1 25 GLY QA 1 26 SER H . . 6.380 2.826 2.743 2.873 . 0 0 "[ . 1]" 1
196 1 26 SER H 1 27 ASN H . . 3.950 3.471 2.692 3.818 . 0 0 "[ . 1]" 1
197 1 26 SER HA 1 27 ASN H . . 4.760 2.574 2.170 3.457 . 0 0 "[ . 1]" 1
198 1 27 ASN H 1 28 LYS H . . 4.660 2.948 2.694 3.108 . 0 0 "[ . 1]" 1
199 1 27 ASN HA 1 27 ASN HD21 . . 4.850 3.784 2.131 4.386 . 0 0 "[ . 1]" 1
200 1 27 ASN HA 1 28 LYS H . . 4.480 3.221 2.453 3.566 . 0 0 "[ . 1]" 1
201 1 27 ASN HA 1 30 ALA MB . . 6.520 5.268 5.223 5.329 . 0 0 "[ . 1]" 1
202 1 27 ASN HB2 1 27 ASN HD22 . . 3.890 3.494 3.434 3.616 . 0 0 "[ . 1]" 1
203 1 27 ASN HB2 1 28 LYS H . . 5.500 3.956 3.385 4.569 . 0 0 "[ . 1]" 1
204 1 27 ASN HB3 1 28 LYS H . . 5.410 3.087 1.945 4.283 . 0 0 "[ . 1]" 1
205 1 28 LYS H 1 28 LYS HB3 . . 4.200 3.788 3.087 4.043 . 0 0 "[ . 1]" 1
206 1 28 LYS H 1 28 LYS HG2 . . 5.500 3.340 2.590 3.880 . 0 0 "[ . 1]" 1
207 1 28 LYS H 1 28 LYS HG3 . . 5.500 4.522 4.019 4.954 . 0 0 "[ . 1]" 1
208 1 28 LYS H 1 29 GLY H . . 3.760 4.071 3.962 4.252 0.492 10 0 "[ . 1]" 1
209 1 28 LYS HA 1 29 GLY H . . 2.900 2.445 2.157 2.897 . 0 0 "[ . 1]" 1
210 1 28 LYS HA 1 30 ALA H . . 3.300 3.385 3.326 3.423 0.123 1 0 "[ . 1]" 1
211 1 28 LYS HA 1 31 ILE H . . 5.500 3.528 2.991 3.906 . 0 0 "[ . 1]" 1
212 1 28 LYS HA 1 31 ILE HB . . 4.140 4.206 4.115 4.259 0.119 8 0 "[ . 1]" 1
213 1 28 LYS HA 1 31 ILE MD . . 5.400 4.468 4.444 4.503 . 0 0 "[ . 1]" 1
214 1 28 LYS HA 1 31 ILE MG . . 6.520 5.466 5.365 5.531 . 0 0 "[ . 1]" 1
215 1 28 LYS HB2 1 28 LYS QD . . 3.280 3.273 3.226 3.306 0.026 8 0 "[ . 1]" 1
216 1 28 LYS HB2 1 28 LYS HG3 . . 2.400 2.332 2.267 2.415 0.015 8 0 "[ . 1]" 1
217 1 28 LYS HB3 1 28 LYS QD . . 3.280 2.322 2.232 2.402 . 0 0 "[ . 1]" 1
218 1 28 LYS HB3 1 28 LYS HG3 . . 2.400 2.543 2.441 2.637 0.237 10 0 "[ . 1]" 1
219 1 28 LYS QE 1 28 LYS HG2 . . 3.280 2.369 2.144 2.876 . 0 0 "[ . 1]" 1
220 1 29 GLY H 1 30 ALA H . . 5.070 2.701 2.553 2.826 . 0 0 "[ . 1]" 1
221 1 29 GLY H 1 30 ALA MB . . 6.520 4.701 4.639 4.733 . 0 0 "[ . 1]" 1
222 1 29 GLY H 1 32 ILE HB . . 4.420 4.146 3.581 4.471 0.051 8 0 "[ . 1]" 1
223 1 29 GLY QA 1 30 ALA H . . 6.040 2.845 2.777 2.892 . 0 0 "[ . 1]" 1
224 1 29 GLY QA 1 30 ALA MB . . 7.400 3.774 3.626 3.871 . 0 0 "[ . 1]" 1
225 1 29 GLY QA 1 32 ILE HB . . 5.510 4.316 4.194 4.436 . 0 0 "[ . 1]" 1
226 1 30 ALA H 1 31 ILE H . . 4.880 1.952 1.843 2.038 . 0 0 "[ . 1]" 1
227 1 30 ALA HA 1 31 ILE H . . 4.290 3.281 3.112 3.507 . 0 0 "[ . 1]" 1
228 1 30 ALA HA 1 31 ILE QG . . 2.400 4.178 4.108 4.277 1.877 10 10 [***-*****+] 1
229 1 30 ALA MB 1 31 ILE H . . 6.520 3.193 2.718 3.499 . 0 0 "[ . 1]" 1
230 1 30 ALA MB 1 31 ILE HA . . 6.520 4.164 3.996 4.276 . 0 0 "[ . 1]" 1
231 1 30 ALA MB 1 32 ILE H . . 6.520 4.724 4.531 4.890 . 0 0 "[ . 1]" 1
232 1 30 ALA MB 1 33 GLY H . . 6.520 6.205 6.093 6.325 . 0 0 "[ . 1]" 1
233 1 31 ILE H 1 32 ILE H . . 5.000 2.562 2.379 2.766 . 0 0 "[ . 1]" 1
234 1 31 ILE HA 1 31 ILE QG . . 2.400 2.759 2.685 2.861 0.461 9 0 "[ . 1]" 1
235 1 31 ILE HA 1 32 ILE H . . 5.500 2.838 2.760 2.871 . 0 0 "[ . 1]" 1
236 1 31 ILE HA 1 32 ILE MG . . 3.450 4.172 4.138 4.206 0.756 2 10 [*+***-****] 1
237 1 31 ILE HA 1 33 GLY H . . 2.400 3.226 3.182 3.265 0.865 9 10 [**-*****+*] 1
238 1 31 ILE HA 1 34 LEU QB . . 6.380 2.916 2.733 3.681 . 0 0 "[ . 1]" 1
239 1 31 ILE HA 1 34 LEU HG . . 5.500 4.825 2.047 5.418 . 0 0 "[ . 1]" 1
240 1 31 ILE HB 1 31 ILE MD . . 3.420 2.532 2.503 2.565 . 0 0 "[ . 1]" 1
241 1 31 ILE HB 1 31 ILE QG . . 2.400 2.282 2.274 2.297 . 0 0 "[ . 1]" 1
242 1 31 ILE HB 1 32 ILE H . . 5.000 4.174 4.141 4.224 . 0 0 "[ . 1]" 1
243 1 31 ILE QG 1 32 ILE HA . . 5.500 5.458 5.307 5.560 0.060 4 0 "[ . 1]" 1
244 1 31 ILE QG 1 33 GLY H . . 6.380 5.488 5.428 5.533 . 0 0 "[ . 1]" 1
245 1 31 ILE QG 1 35 MET H . . 5.500 5.083 5.029 5.159 . 0 0 "[ . 1]" 1
246 1 31 ILE MG 1 32 ILE H . . 6.520 4.271 4.204 4.321 . 0 0 "[ . 1]" 1
247 1 31 ILE MG 1 34 LEU H . . 6.520 2.762 2.650 2.943 . 0 0 "[ . 1]" 1
248 1 32 ILE H 1 32 ILE HB . . 4.260 2.722 2.693 2.744 . 0 0 "[ . 1]" 1
249 1 32 ILE H 1 32 ILE HG12 . . 5.500 4.659 4.441 4.688 . 0 0 "[ . 1]" 1
250 1 32 ILE H 1 32 ILE HG13 . . 5.500 4.422 4.381 4.714 . 0 0 "[ . 1]" 1
251 1 32 ILE H 1 33 GLY H . . 3.830 2.480 2.425 2.530 . 0 0 "[ . 1]" 1
252 1 32 ILE HA 1 33 GLY H . . 4.320 3.443 3.432 3.451 . 0 0 "[ . 1]" 1
253 1 32 ILE HA 1 35 MET HB2 . . 5.070 5.117 5.107 5.122 0.052 7 0 "[ . 1]" 1
254 1 32 ILE HA 1 35 MET HB3 . . 4.290 4.329 4.319 4.338 0.048 6 0 "[ . 1]" 1
255 1 32 ILE HA 1 36 VAL MG1 . . 6.520 3.548 3.316 3.594 . 0 0 "[ . 1]" 1
256 1 32 ILE HB 1 32 ILE HG12 . . 2.400 2.472 2.440 2.677 0.277 8 0 "[ . 1]" 1
257 1 32 ILE HB 1 33 GLY H . . 4.320 4.192 4.181 4.202 . 0 0 "[ . 1]" 1
258 1 32 ILE MD 1 35 MET H . . 6.520 4.950 4.858 5.468 . 0 0 "[ . 1]" 1
259 1 32 ILE HG13 1 32 ILE MG . . 3.600 2.419 2.351 2.649 . 0 0 "[ . 1]" 1
260 1 32 ILE MG 1 35 MET H . . 6.520 5.097 5.046 5.128 . 0 0 "[ . 1]" 1
261 1 34 LEU H 1 34 LEU HG . . 5.500 3.852 1.944 4.560 . 0 0 "[ . 1]" 1
262 1 34 LEU H 1 35 MET H . . 4.420 2.004 1.889 2.106 . 0 0 "[ . 1]" 1
263 1 34 LEU HA 1 34 LEU MD1 . . 4.750 3.327 2.188 4.073 . 0 0 "[ . 1]" 1
264 1 34 LEU HA 1 35 MET H . . 5.410 3.455 3.439 3.462 . 0 0 "[ . 1]" 1
265 1 34 LEU QB 1 35 MET H . . 5.950 3.010 2.972 3.162 . 0 0 "[ . 1]" 1
266 1 35 MET H 1 35 MET ME . . 6.520 4.514 4.351 4.644 . 0 0 "[ . 1]" 1
267 1 35 MET H 1 36 VAL H . . 4.940 2.350 2.321 2.369 . 0 0 "[ . 1]" 1
268 1 35 MET H 1 36 VAL HB . . 3.520 3.799 3.766 3.817 0.297 9 0 "[ . 1]" 1
269 1 35 MET H 1 36 VAL MG1 . . 6.520 4.990 4.907 5.023 . 0 0 "[ . 1]" 1
270 1 35 MET H 1 37 GLY H . . 3.420 3.504 3.484 3.601 0.181 3 0 "[ . 1]" 1
271 1 35 MET HA 1 36 VAL H . . 5.100 3.043 3.017 3.062 . 0 0 "[ . 1]" 1
272 1 35 MET HB2 1 35 MET ME . . 3.420 2.521 2.231 2.767 . 0 0 "[ . 1]" 1
273 1 35 MET HB2 1 36 VAL H . . 4.970 4.308 4.288 4.324 . 0 0 "[ . 1]" 1
274 1 35 MET HB3 1 35 MET ME . . 3.420 2.304 2.126 2.569 . 0 0 "[ . 1]" 1
275 1 35 MET HB3 1 36 VAL H . . 5.500 3.981 3.958 4.016 . 0 0 "[ . 1]" 1
276 1 36 VAL H 1 37 GLY H . . 4.970 1.906 1.864 2.150 . 0 0 "[ . 1]" 1
277 1 36 VAL HA 1 39 VAL HB . . 5.500 2.389 2.136 2.993 . 0 0 "[ . 1]" 1
278 1 36 VAL HA 1 40 VAL HB . . 4.720 3.808 2.847 4.691 . 0 0 "[ . 1]" 1
279 1 36 VAL HB 1 37 GLY H . . 4.570 2.874 2.719 2.909 . 0 0 "[ . 1]" 1
280 1 36 VAL MG1 1 37 GLY H . . 6.520 2.812 2.456 2.886 . 0 0 "[ . 1]" 1
281 1 36 VAL MG2 1 37 GLY H . . 6.520 4.146 4.060 4.165 . 0 0 "[ . 1]" 1
282 1 37 GLY H 1 38 GLY H . . 4.380 3.829 3.004 4.378 . 0 0 "[ . 1]" 1
283 1 37 GLY H 1 39 VAL HB . . 4.720 4.715 4.651 4.907 0.187 3 0 "[ . 1]" 1
284 1 37 GLY H 1 39 VAL MG2 . . 6.520 4.211 3.799 4.806 . 0 0 "[ . 1]" 1
285 1 38 GLY H 1 39 VAL H . . 4.790 2.605 2.290 3.105 . 0 0 "[ . 1]" 1
286 1 38 GLY QA 1 39 VAL H . . 6.190 2.816 2.482 2.868 . 0 0 "[ . 1]" 1
287 1 39 VAL H 1 40 VAL H . . 4.200 2.391 2.098 2.653 . 0 0 "[ . 1]" 1
288 1 39 VAL H 1 41 ILE MD . . 6.520 3.768 2.775 5.246 . 0 0 "[ . 1]" 1
289 1 39 VAL HB 1 40 VAL H . . 5.250 2.190 1.977 2.931 . 0 0 "[ . 1]" 1
290 1 39 VAL HB 1 41 ILE MD . . 6.520 5.170 4.944 5.303 . 0 0 "[ . 1]" 1
291 1 41 ILE H 1 41 ILE HB . . 4.350 3.071 2.569 3.947 . 0 0 "[ . 1]" 1
292 1 41 ILE H 1 42 ALA H . . 4.170 3.401 2.103 4.342 0.172 7 0 "[ . 1]" 1
293 1 41 ILE HA 1 42 ALA H . . 4.820 2.849 2.140 3.571 . 0 0 "[ . 1]" 1
294 1 41 ILE HB 1 42 ALA H . . 5.470 3.221 1.908 4.437 . 0 0 "[ . 1]" 1
295 1 41 ILE MG 1 42 ALA H . . 6.520 3.316 2.887 4.358 . 0 0 "[ . 1]" 1
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