NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
613477 |
5id5   |
30022 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5id5
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 297
_Distance_constraint_stats_list.Viol_count 477
_Distance_constraint_stats_list.Viol_total 1153.493
_Distance_constraint_stats_list.Viol_max 0.841
_Distance_constraint_stats_list.Viol_rms 0.1186
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0388
_Distance_constraint_stats_list.Viol_average_violations_only 0.2418
_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 SER 1.844 0.643 2 2 "[ + -. 1]"
1 2 LYS 4.176 0.643 2 4 "[ + *- * 1]"
1 3 CYS 7.598 0.533 6 1 "[ .+ 1]"
1 4 ARG 3.270 0.708 7 1 "[ . + 1]"
1 5 GLN 7.495 0.533 6 1 "[ .+ 1]"
1 6 TRP 36.480 0.837 2 10 [-+********]
1 7 GLN 9.247 0.538 9 3 "[ .- +*]"
1 8 SER 4.075 0.619 3 1 "[ + . 1]"
1 9 LYS 10.532 0.691 5 6 "[ ** +* -*1]"
1 10 ILE 45.720 0.837 2 10 [-+********]
1 11 ARG 9.347 0.655 2 4 "[ +* . * -]"
1 12 ARG 2.523 0.618 3 1 "[ + . 1]"
1 13 THR 10.588 0.841 4 1 "[ +. 1]"
1 14 ASN 19.105 0.841 4 4 "[- +.* * 1]"
1 15 PRO 12.239 0.543 7 2 "[ - . + 1]"
1 16 ILE 7.711 0.405 8 0 "[ . 1]"
1 17 PHE 6.058 0.358 1 0 "[ . 1]"
1 18 CYS 17.333 0.567 2 6 "[*+ *. ***1]"
1 19 ILE 5.813 0.567 2 5 "[*+ *. -*1]"
1 21 ARG 0.000 0.000 . 0 "[ . 1]"
1 22 ALA 0.000 0.000 . 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 SER HA 1 2 LYS H . . 3.170 2.248 2.135 2.522 . 0 0 "[ . 1]" 1
2 1 1 SER HA 1 2 LYS QE . . 4.490 4.504 3.785 5.133 0.643 2 2 "[ + -. 1]" 1
3 1 1 SER QB 1 2 LYS H . . 4.240 3.261 2.243 3.995 . 0 0 "[ . 1]" 1
4 1 2 LYS H 1 2 LYS QB . . 3.770 2.667 2.224 3.283 . 0 0 "[ . 1]" 1
5 1 2 LYS H 1 2 LYS QE . . 3.830 3.443 2.540 4.019 0.189 2 0 "[ . 1]" 1
6 1 2 LYS H 1 2 LYS HG2 . . 4.500 3.546 2.425 4.247 . 0 0 "[ . 1]" 1
7 1 2 LYS H 1 2 LYS QG . . 3.920 2.902 2.355 3.711 . 0 0 "[ . 1]" 1
8 1 2 LYS H 1 2 LYS HG3 . . 4.500 3.479 2.384 4.158 . 0 0 "[ . 1]" 1
9 1 2 LYS H 1 3 CYS H . . 3.750 2.764 2.046 3.081 . 0 0 "[ . 1]" 1
10 1 2 LYS HA 1 2 LYS QD . . 4.120 3.398 2.194 4.103 . 0 0 "[ . 1]" 1
11 1 2 LYS HA 1 2 LYS QE . . 4.720 4.568 3.982 5.309 0.589 7 2 "[ - + 1]" 1
12 1 2 LYS HA 1 2 LYS QG . . 3.680 2.614 2.255 3.485 . 0 0 "[ . 1]" 1
13 1 2 LYS HA 1 5 GLN H . . 4.550 3.729 3.504 4.115 . 0 0 "[ . 1]" 1
14 1 2 LYS HA 1 5 GLN HB2 . . 4.480 3.602 2.697 4.349 . 0 0 "[ . 1]" 1
15 1 2 LYS HA 1 5 GLN QB . . 3.860 2.916 2.669 3.339 . 0 0 "[ . 1]" 1
16 1 2 LYS HA 1 5 GLN HB3 . . 4.480 3.481 2.761 4.701 0.221 6 0 "[ . 1]" 1
17 1 2 LYS HA 1 5 GLN QG . . 4.570 4.314 3.661 4.874 0.304 3 0 "[ . 1]" 1
18 1 3 CYS H 1 3 CYS QB . . 3.160 2.402 2.215 2.585 . 0 0 "[ . 1]" 1
19 1 3 CYS H 1 5 GLN H . . 4.120 4.480 4.354 4.653 0.533 6 1 "[ .+ 1]" 1
20 1 3 CYS H 1 5 GLN QB . . 4.900 5.048 4.879 5.301 0.401 6 0 "[ . 1]" 1
21 1 3 CYS H 1 6 TRP QB . . 4.730 4.611 4.455 4.746 0.016 7 0 "[ . 1]" 1
22 1 3 CYS HA 1 6 TRP H . . 5.010 3.743 3.649 3.872 . 0 0 "[ . 1]" 1
23 1 3 CYS HA 1 6 TRP QB . . 3.590 2.671 2.487 2.910 . 0 0 "[ . 1]" 1
24 1 3 CYS HA 1 6 TRP HE3 . . 3.880 2.975 2.845 3.161 . 0 0 "[ . 1]" 1
25 1 3 CYS HA 1 6 TRP HZ3 . . 5.010 4.963 4.881 5.086 0.076 9 0 "[ . 1]" 1
26 1 3 CYS HA 1 7 GLN H . . 4.300 3.967 3.768 4.171 . 0 0 "[ . 1]" 1
27 1 3 CYS HA 1 7 GLN QG . . 5.040 3.917 3.720 4.091 . 0 0 "[ . 1]" 1
28 1 3 CYS QB 1 4 ARG H . . 3.810 2.428 2.326 2.516 . 0 0 "[ . 1]" 1
29 1 3 CYS QB 1 5 GLN H . . 4.690 4.816 4.666 4.967 0.277 3 0 "[ . 1]" 1
30 1 3 CYS QB 1 6 TRP HE3 . . 4.190 4.221 3.886 4.567 0.377 2 0 "[ . 1]" 1
31 1 4 ARG H 1 4 ARG QB . . 3.250 2.239 2.102 2.321 . 0 0 "[ . 1]" 1
32 1 4 ARG H 1 4 ARG QD . . 4.510 4.412 4.083 4.806 0.296 1 0 "[ . 1]" 1
33 1 4 ARG H 1 4 ARG HG2 . . 4.640 3.915 2.790 4.660 0.020 8 0 "[ . 1]" 1
34 1 4 ARG H 1 4 ARG HG3 . . 4.640 4.130 2.809 4.576 . 0 0 "[ . 1]" 1
35 1 4 ARG H 1 5 GLN H . . 4.050 2.831 2.746 2.911 . 0 0 "[ . 1]" 1
36 1 4 ARG HA 1 4 ARG QD . . 3.580 2.488 2.094 3.924 0.344 7 0 "[ . 1]" 1
37 1 4 ARG HA 1 4 ARG HE . . 4.110 3.819 2.298 4.818 0.708 7 1 "[ . + 1]" 1
38 1 4 ARG HA 1 4 ARG HG2 . . 3.860 3.065 2.336 3.850 . 0 0 "[ . 1]" 1
39 1 4 ARG HA 1 4 ARG QG . . 3.220 2.705 2.244 3.082 . 0 0 "[ . 1]" 1
40 1 4 ARG HA 1 4 ARG HG3 . . 3.860 3.395 2.900 3.705 . 0 0 "[ . 1]" 1
41 1 4 ARG HA 1 7 GLN H . . 3.970 3.668 3.497 3.878 . 0 0 "[ . 1]" 1
42 1 4 ARG HA 1 7 GLN QB . . 3.780 2.770 2.512 2.934 . 0 0 "[ . 1]" 1
43 1 4 ARG HA 1 7 GLN QG . . 3.860 3.604 3.339 3.950 0.090 8 0 "[ . 1]" 1
44 1 4 ARG QB 1 4 ARG QD . . 3.330 2.535 2.107 3.010 . 0 0 "[ . 1]" 1
45 1 4 ARG QB 1 4 ARG HE . . 4.090 3.526 2.339 4.342 0.252 5 0 "[ . 1]" 1
46 1 4 ARG QB 1 5 GLN H . . 3.810 2.518 2.373 2.667 . 0 0 "[ . 1]" 1
47 1 4 ARG QD 1 5 GLN H . . 4.740 4.643 4.031 4.864 0.124 7 0 "[ . 1]" 1
48 1 5 GLN H 1 5 GLN HB2 . . 3.960 2.418 2.269 2.578 . 0 0 "[ . 1]" 1
49 1 5 GLN H 1 5 GLN HB3 . . 3.960 2.899 2.496 3.635 . 0 0 "[ . 1]" 1
50 1 5 GLN H 1 5 GLN QG . . 4.320 3.577 2.360 4.093 . 0 0 "[ . 1]" 1
51 1 5 GLN HA 1 5 GLN QE . . 4.830 3.781 3.182 4.452 . 0 0 "[ . 1]" 1
52 1 5 GLN HA 1 5 GLN QG . . 3.350 2.756 2.344 3.084 . 0 0 "[ . 1]" 1
53 1 5 GLN HA 1 7 GLN H . . 4.850 4.781 4.579 4.875 0.025 4 0 "[ . 1]" 1
54 1 5 GLN QB 1 6 TRP QB . . 4.340 3.943 3.878 4.134 . 0 0 "[ . 1]" 1
55 1 5 GLN HB2 1 6 TRP H . . 4.400 3.490 2.623 3.957 . 0 0 "[ . 1]" 1
56 1 5 GLN HB3 1 6 TRP H . . 4.400 2.809 2.459 3.582 . 0 0 "[ . 1]" 1
57 1 5 GLN QG 1 6 TRP H . . 4.860 3.890 3.385 4.368 . 0 0 "[ . 1]" 1
58 1 6 TRP H 1 6 TRP QB . . 3.160 2.187 2.176 2.198 . 0 0 "[ . 1]" 1
59 1 6 TRP H 1 6 TRP HD1 . . 5.140 4.900 4.868 4.963 . 0 0 "[ . 1]" 1
60 1 6 TRP H 1 6 TRP HE3 . . 4.730 4.765 4.677 4.835 0.105 3 0 "[ . 1]" 1
61 1 6 TRP H 1 7 GLN H . . 3.880 2.945 2.880 2.992 . 0 0 "[ . 1]" 1
62 1 6 TRP HA 1 6 TRP HD1 . . 3.270 2.646 2.589 2.681 . 0 0 "[ . 1]" 1
63 1 6 TRP HA 1 8 SER H . . 4.580 4.712 4.624 4.781 0.201 7 0 "[ . 1]" 1
64 1 6 TRP HA 1 9 LYS H . . 4.130 3.577 3.478 3.684 . 0 0 "[ . 1]" 1
65 1 6 TRP HA 1 9 LYS QB . . 3.810 2.495 2.364 2.600 . 0 0 "[ . 1]" 1
66 1 6 TRP HA 1 9 LYS QD . . 4.330 3.489 2.683 4.503 0.173 10 0 "[ . 1]" 1
67 1 6 TRP HA 1 10 ILE H . . 4.370 3.934 3.878 3.989 . 0 0 "[ . 1]" 1
68 1 6 TRP HA 1 10 ILE MD . . 3.880 4.335 4.218 4.475 0.595 9 2 "[ - +1]" 1
69 1 6 TRP QB 1 6 TRP HD1 . . 3.040 2.856 2.840 2.880 . 0 0 "[ . 1]" 1
70 1 6 TRP QB 1 6 TRP HE1 . . 4.590 4.514 4.509 4.524 . 0 0 "[ . 1]" 1
71 1 6 TRP QB 1 6 TRP HE3 . . 3.270 2.454 2.444 2.460 . 0 0 "[ . 1]" 1
72 1 6 TRP QB 1 6 TRP HZ3 . . 4.860 4.749 4.739 4.754 . 0 0 "[ . 1]" 1
73 1 6 TRP QB 1 7 GLN H . . 3.470 2.476 2.436 2.530 . 0 0 "[ . 1]" 1
74 1 6 TRP QB 1 7 GLN QB . . 5.340 4.454 4.428 4.507 . 0 0 "[ . 1]" 1
75 1 6 TRP QB 1 7 GLN QG . . 3.640 3.499 3.470 3.557 . 0 0 "[ . 1]" 1
76 1 6 TRP QB 1 9 LYS H . . 4.960 5.071 4.975 5.139 0.179 5 0 "[ . 1]" 1
77 1 6 TRP QB 1 9 LYS QB . . 4.250 4.379 4.298 4.422 0.172 6 0 "[ . 1]" 1
78 1 6 TRP QB 1 10 ILE MD . . 4.460 4.017 3.936 4.083 . 0 0 "[ . 1]" 1
79 1 6 TRP HD1 1 7 GLN H . . 5.140 5.309 5.264 5.349 0.209 6 0 "[ . 1]" 1
80 1 6 TRP HD1 1 7 GLN HA . . 5.370 5.819 5.715 5.908 0.538 9 3 "[ .- +*]" 1
81 1 6 TRP HD1 1 9 LYS QB . . 4.550 3.844 3.740 3.937 . 0 0 "[ . 1]" 1
82 1 6 TRP HD1 1 9 LYS QD . . 5.340 4.340 4.129 5.350 0.010 10 0 "[ . 1]" 1
83 1 6 TRP HD1 1 10 ILE MD . . 3.970 3.851 3.777 3.930 . 0 0 "[ . 1]" 1
84 1 6 TRP HD1 1 10 ILE HG12 . . 5.020 4.853 4.586 5.039 0.019 2 0 "[ . 1]" 1
85 1 6 TRP HD1 1 10 ILE HG13 . . 4.080 3.727 3.622 3.824 . 0 0 "[ . 1]" 1
86 1 6 TRP HD1 1 10 ILE MG . . 5.500 6.181 6.058 6.288 0.788 2 10 [*+**-*****] 1
87 1 6 TRP HE1 1 10 ILE MD . . 4.140 3.069 2.938 3.252 . 0 0 "[ . 1]" 1
88 1 6 TRP HE1 1 10 ILE MG . . 4.860 5.498 5.340 5.697 0.837 2 9 [-+**.*****] 1
89 1 6 TRP HE3 1 7 GLN H . . 3.820 3.502 3.370 3.640 . 0 0 "[ . 1]" 1
90 1 6 TRP HE3 1 7 GLN HA . . 4.500 4.473 4.364 4.582 0.082 5 0 "[ . 1]" 1
91 1 6 TRP HE3 1 7 GLN QG . . 3.590 2.690 2.542 2.907 . 0 0 "[ . 1]" 1
92 1 6 TRP HE3 1 10 ILE MD . . 4.120 3.848 3.781 3.972 . 0 0 "[ . 1]" 1
93 1 6 TRP HH2 1 10 ILE MD . . 4.660 3.880 3.794 4.012 . 0 0 "[ . 1]" 1
94 1 6 TRP HZ2 1 10 ILE MD . . 4.240 3.030 2.889 3.244 . 0 0 "[ . 1]" 1
95 1 6 TRP HZ2 1 10 ILE MG . . 5.030 5.581 5.447 5.818 0.788 2 7 "[ + *.**-**]" 1
96 1 6 TRP HZ3 1 7 GLN HA . . 5.500 5.610 5.450 5.755 0.255 2 0 "[ . 1]" 1
97 1 6 TRP HZ3 1 10 ILE MD . . 4.400 4.225 4.158 4.348 . 0 0 "[ . 1]" 1
98 1 7 GLN H 1 7 GLN HB2 . . 3.910 2.408 2.372 2.473 . 0 0 "[ . 1]" 1
99 1 7 GLN H 1 7 GLN QB . . 3.420 2.374 2.340 2.434 . 0 0 "[ . 1]" 1
100 1 7 GLN H 1 7 GLN HB3 . . 3.910 3.601 3.586 3.634 . 0 0 "[ . 1]" 1
101 1 7 GLN H 1 7 GLN QE . . 5.340 4.719 3.811 5.168 . 0 0 "[ . 1]" 1
102 1 7 GLN H 1 7 GLN QG . . 3.510 2.365 2.329 2.401 . 0 0 "[ . 1]" 1
103 1 7 GLN H 1 8 SER H . . 3.810 2.921 2.837 3.050 . 0 0 "[ . 1]" 1
104 1 7 GLN H 1 8 SER QB . . 5.340 4.850 4.545 5.338 . 0 0 "[ . 1]" 1
105 1 7 GLN H 1 10 ILE MD . . 3.900 3.983 3.881 4.154 0.254 9 0 "[ . 1]" 1
106 1 7 GLN HA 1 7 GLN QE . . 4.670 3.847 2.940 4.545 . 0 0 "[ . 1]" 1
107 1 7 GLN HA 1 7 GLN QG . . 3.430 2.741 2.295 2.842 . 0 0 "[ . 1]" 1
108 1 7 GLN HA 1 10 ILE H . . 3.990 3.618 3.431 3.761 . 0 0 "[ . 1]" 1
109 1 7 GLN HA 1 10 ILE HB . . 3.680 2.908 2.744 3.080 . 0 0 "[ . 1]" 1
110 1 7 GLN HA 1 10 ILE MD . . 3.690 2.322 2.163 2.473 . 0 0 "[ . 1]" 1
111 1 7 GLN HA 1 10 ILE HG12 . . 4.860 4.903 4.744 5.006 0.146 6 0 "[ . 1]" 1
112 1 7 GLN HA 1 10 ILE HG13 . . 4.620 3.866 3.609 4.052 . 0 0 "[ . 1]" 1
113 1 7 GLN HA 1 11 ARG H . . 4.660 4.398 4.242 4.531 . 0 0 "[ . 1]" 1
114 1 7 GLN QB 1 8 SER H . . 3.740 2.567 2.497 2.685 . 0 0 "[ . 1]" 1
115 1 7 GLN QB 1 8 SER HA . . 5.340 4.048 3.994 4.139 . 0 0 "[ . 1]" 1
116 1 7 GLN QB 1 10 ILE MD . . 4.560 4.112 3.918 4.190 . 0 0 "[ . 1]" 1
117 1 7 GLN HB2 1 8 SER H . . 4.320 2.645 2.567 2.767 . 0 0 "[ . 1]" 1
118 1 7 GLN HB3 1 8 SER H . . 4.320 3.466 3.413 3.624 . 0 0 "[ . 1]" 1
119 1 7 GLN QE 1 7 GLN QG . . 3.040 2.244 2.182 2.323 . 0 0 "[ . 1]" 1
120 1 7 GLN QG 1 8 SER H . . 4.270 4.243 4.192 4.307 0.037 9 0 "[ . 1]" 1
121 1 7 GLN QG 1 10 ILE MD . . 4.000 3.659 2.936 3.818 . 0 0 "[ . 1]" 1
122 1 8 SER H 1 8 SER HB2 . . 3.810 2.717 2.178 3.665 . 0 0 "[ . 1]" 1
123 1 8 SER H 1 8 SER HB3 . . 3.810 3.030 2.521 3.647 . 0 0 "[ . 1]" 1
124 1 8 SER H 1 9 LYS H . . 3.820 2.775 2.698 2.832 . 0 0 "[ . 1]" 1
125 1 8 SER H 1 9 LYS QB . . 4.480 4.553 4.441 4.670 0.190 7 0 "[ . 1]" 1
126 1 8 SER H 1 10 ILE HB . . 5.500 5.302 5.215 5.458 . 0 0 "[ . 1]" 1
127 1 8 SER H 1 11 ARG QB . . 5.500 5.285 5.174 5.407 . 0 0 "[ . 1]" 1
128 1 8 SER HA 1 11 ARG H . . 4.200 3.630 3.478 3.762 . 0 0 "[ . 1]" 1
129 1 8 SER HA 1 11 ARG QB . . 3.450 2.884 2.639 3.065 . 0 0 "[ . 1]" 1
130 1 8 SER HA 1 11 ARG QD . . 4.000 3.292 2.664 4.619 0.619 3 1 "[ + . 1]" 1
131 1 8 SER HA 1 11 ARG HE . . 5.370 5.157 3.075 5.730 0.360 8 0 "[ . 1]" 1
132 1 8 SER QB 1 9 LYS H . . 3.760 2.728 2.418 3.507 . 0 0 "[ . 1]" 1
133 1 9 LYS H 1 9 LYS QB . . 3.230 2.273 2.189 2.362 . 0 0 "[ . 1]" 1
134 1 9 LYS H 1 9 LYS QD . . 4.260 4.177 3.655 4.617 0.357 10 0 "[ . 1]" 1
135 1 9 LYS H 1 9 LYS QG . . 4.290 3.323 2.556 4.013 . 0 0 "[ . 1]" 1
136 1 9 LYS H 1 10 ILE H . . 3.810 2.895 2.793 2.983 . 0 0 "[ . 1]" 1
137 1 9 LYS H 1 10 ILE HA . . 5.500 5.520 5.455 5.565 0.065 5 0 "[ . 1]" 1
138 1 9 LYS H 1 10 ILE MD . . 4.670 5.193 4.986 5.361 0.691 5 6 "[ ** +* -*1]" 1
139 1 9 LYS HA 1 9 LYS QD . . 3.920 3.917 3.575 4.154 0.234 2 0 "[ . 1]" 1
140 1 9 LYS HA 1 9 LYS QG . . 3.990 2.287 2.222 2.365 . 0 0 "[ . 1]" 1
141 1 9 LYS HA 1 12 ARG H . . 4.090 3.367 3.250 3.494 . 0 0 "[ . 1]" 1
142 1 9 LYS HA 1 12 ARG QD . . 4.880 4.449 3.064 5.013 0.133 8 0 "[ . 1]" 1
143 1 9 LYS HA 1 12 ARG HE . . 4.550 3.412 2.528 4.400 . 0 0 "[ . 1]" 1
144 1 9 LYS HA 1 13 THR H . . 4.680 3.771 3.686 3.911 . 0 0 "[ . 1]" 1
145 1 9 LYS QB 1 9 LYS QD . . 3.400 2.216 2.114 2.576 . 0 0 "[ . 1]" 1
146 1 9 LYS QB 1 10 ILE H . . 3.760 2.647 2.549 2.749 . 0 0 "[ . 1]" 1
147 1 10 ILE H 1 10 ILE HB . . 3.510 2.506 2.451 2.608 . 0 0 "[ . 1]" 1
148 1 10 ILE H 1 10 ILE MD . . 4.050 3.372 3.310 3.479 . 0 0 "[ . 1]" 1
149 1 10 ILE H 1 10 ILE HG12 . . 3.830 3.719 3.589 3.810 . 0 0 "[ . 1]" 1
150 1 10 ILE H 1 10 ILE HG13 . . 3.970 2.317 2.173 2.419 . 0 0 "[ . 1]" 1
151 1 10 ILE H 1 10 ILE MG . . 3.900 3.833 3.813 3.858 . 0 0 "[ . 1]" 1
152 1 10 ILE H 1 11 ARG H . . 4.300 2.947 2.896 3.047 . 0 0 "[ . 1]" 1
153 1 10 ILE HA 1 10 ILE MD . . 3.980 3.892 3.860 3.917 . 0 0 "[ . 1]" 1
154 1 10 ILE HA 1 10 ILE HG12 . . 3.970 2.681 2.610 2.709 . 0 0 "[ . 1]" 1
155 1 10 ILE HA 1 10 ILE HG13 . . 3.970 2.746 2.665 2.875 . 0 0 "[ . 1]" 1
156 1 10 ILE HA 1 10 ILE MG . . 3.170 2.501 2.437 2.543 . 0 0 "[ . 1]" 1
157 1 10 ILE HA 1 12 ARG H . . 5.120 4.347 4.179 4.572 . 0 0 "[ . 1]" 1
158 1 10 ILE HA 1 13 THR H . . 4.590 3.571 3.430 3.680 . 0 0 "[ . 1]" 1
159 1 10 ILE HA 1 13 THR HB . . 4.070 2.752 2.286 4.607 0.537 4 1 "[ +. 1]" 1
160 1 10 ILE HA 1 14 ASN H . . 4.980 3.949 3.864 4.037 . 0 0 "[ . 1]" 1
161 1 10 ILE HB 1 10 ILE MD . . 3.650 2.325 2.205 2.411 . 0 0 "[ . 1]" 1
162 1 10 ILE HB 1 11 ARG H . . 3.570 2.570 2.473 2.716 . 0 0 "[ . 1]" 1
163 1 10 ILE MD 1 10 ILE MG . . 3.230 2.131 2.091 2.198 . 0 0 "[ . 1]" 1
164 1 10 ILE MD 1 11 ARG H . . 4.000 4.462 4.331 4.655 0.655 2 3 "[ + . * -]" 1
165 1 10 ILE HG13 1 11 ARG H . . 4.330 4.514 4.391 4.597 0.267 10 0 "[ . 1]" 1
166 1 10 ILE MG 1 11 ARG H . . 3.980 3.176 3.053 3.346 . 0 0 "[ . 1]" 1
167 1 10 ILE MG 1 11 ARG HA . . 4.020 3.328 3.184 3.495 . 0 0 "[ . 1]" 1
168 1 10 ILE MG 1 13 THR H . . 4.640 4.919 4.752 5.025 0.385 1 0 "[ . 1]" 1
169 1 10 ILE MG 1 14 ASN H . . 4.020 4.095 3.978 4.192 0.172 6 0 "[ . 1]" 1
170 1 10 ILE MG 1 14 ASN HA . . 4.510 4.994 4.914 5.117 0.607 8 3 "[- .* + 1]" 1
171 1 10 ILE MG 1 14 ASN HB2 . . 4.610 4.213 4.035 4.321 . 0 0 "[ . 1]" 1
172 1 10 ILE MG 1 14 ASN HB3 . . 5.280 5.233 5.076 5.317 0.037 3 0 "[ . 1]" 1
173 1 10 ILE MG 1 14 ASN QD . . 3.670 2.141 2.080 2.216 . 0 0 "[ . 1]" 1
174 1 11 ARG H 1 11 ARG QB . . 3.820 2.341 2.201 2.406 . 0 0 "[ . 1]" 1
175 1 11 ARG H 1 11 ARG QD . . 4.490 3.626 2.655 4.669 0.179 6 0 "[ . 1]" 1
176 1 11 ARG H 1 11 ARG QG . . 4.100 2.774 2.293 3.989 . 0 0 "[ . 1]" 1
177 1 11 ARG H 1 12 ARG H . . 4.190 2.797 2.745 2.851 . 0 0 "[ . 1]" 1
178 1 11 ARG HA 1 11 ARG HE . . 4.440 4.202 2.799 4.907 0.467 10 0 "[ . 1]" 1
179 1 11 ARG HA 1 11 ARG QG . . 3.560 2.332 2.263 2.389 . 0 0 "[ . 1]" 1
180 1 11 ARG HA 1 13 THR H . . 5.120 4.707 4.533 4.867 . 0 0 "[ . 1]" 1
181 1 11 ARG HA 1 14 ASN H . . 4.740 3.781 3.664 3.864 . 0 0 "[ . 1]" 1
182 1 11 ARG HA 1 14 ASN HB2 . . 3.730 2.998 2.881 3.246 . 0 0 "[ . 1]" 1
183 1 11 ARG HA 1 15 PRO QD . . 4.150 3.942 3.768 4.080 . 0 0 "[ . 1]" 1
184 1 11 ARG QB 1 11 ARG QD . . 3.160 2.369 2.133 2.772 . 0 0 "[ . 1]" 1
185 1 11 ARG QB 1 11 ARG HE . . 3.840 2.640 2.141 3.996 0.156 10 0 "[ . 1]" 1
186 1 11 ARG QD 1 12 ARG H . . 5.500 5.155 4.852 5.294 . 0 0 "[ . 1]" 1
187 1 12 ARG H 1 12 ARG HB2 . . 3.870 2.394 2.177 2.642 . 0 0 "[ . 1]" 1
188 1 12 ARG H 1 12 ARG QB . . 3.340 2.310 2.137 2.432 . 0 0 "[ . 1]" 1
189 1 12 ARG H 1 12 ARG HB3 . . 3.870 3.326 2.532 3.681 . 0 0 "[ . 1]" 1
190 1 12 ARG H 1 12 ARG QD . . 4.760 3.841 2.809 4.788 0.028 6 0 "[ . 1]" 1
191 1 12 ARG H 1 12 ARG HE . . 4.520 4.040 2.996 5.138 0.618 3 1 "[ + . 1]" 1
192 1 12 ARG H 1 12 ARG QG . . 4.310 3.582 2.628 4.056 . 0 0 "[ . 1]" 1
193 1 12 ARG H 1 14 ASN HB2 . . 5.500 4.968 4.778 5.194 . 0 0 "[ . 1]" 1
194 1 12 ARG HA 1 12 ARG QD . . 3.930 3.442 2.382 4.055 0.125 5 0 "[ . 1]" 1
195 1 12 ARG HA 1 12 ARG HE . . 4.790 4.624 3.501 5.018 0.228 10 0 "[ . 1]" 1
196 1 12 ARG HA 1 12 ARG QG . . 3.400 2.279 2.154 2.350 . 0 0 "[ . 1]" 1
197 1 12 ARG QB 1 12 ARG QD . . 3.200 2.493 2.296 2.782 . 0 0 "[ . 1]" 1
198 1 12 ARG QB 1 12 ARG HE . . 3.740 2.479 2.174 2.701 . 0 0 "[ . 1]" 1
199 1 12 ARG QB 1 13 THR H . . 4.160 2.648 2.486 2.797 . 0 0 "[ . 1]" 1
200 1 12 ARG HB2 1 12 ARG QD . . 3.760 2.700 2.371 3.037 . 0 0 "[ . 1]" 1
201 1 12 ARG HB2 1 12 ARG HE . . 4.530 2.748 2.197 3.475 . 0 0 "[ . 1]" 1
202 1 12 ARG HB2 1 13 THR H . . 4.900 3.111 2.683 3.967 . 0 0 "[ . 1]" 1
203 1 12 ARG HB3 1 12 ARG QD . . 3.760 3.183 2.393 3.567 . 0 0 "[ . 1]" 1
204 1 12 ARG HB3 1 12 ARG HE . . 4.530 3.427 2.448 4.183 . 0 0 "[ . 1]" 1
205 1 12 ARG HB3 1 13 THR H . . 4.900 3.140 2.589 3.578 . 0 0 "[ . 1]" 1
206 1 12 ARG QG 1 13 THR H . . 4.840 4.271 3.824 4.611 . 0 0 "[ . 1]" 1
207 1 13 THR H 1 13 THR HB . . 3.640 2.644 2.465 3.682 0.042 4 0 "[ . 1]" 1
208 1 13 THR H 1 14 ASN H . . 3.820 2.819 2.739 2.896 . 0 0 "[ . 1]" 1
209 1 13 THR H 1 14 ASN HA . . 5.040 5.416 5.332 5.486 0.446 7 0 "[ . 1]" 1
210 1 13 THR H 1 14 ASN HB2 . . 5.020 4.734 4.619 4.822 . 0 0 "[ . 1]" 1
211 1 13 THR HA 1 14 ASN H . . 3.520 3.565 3.535 3.581 0.061 7 0 "[ . 1]" 1
212 1 13 THR HA 1 14 ASN HA . . 5.380 4.906 4.876 4.929 . 0 0 "[ . 1]" 1
213 1 13 THR HA 1 16 ILE HG13 . . 4.240 4.198 4.075 4.319 0.079 7 0 "[ . 1]" 1
214 1 13 THR HB 1 14 ASN H . . 3.960 2.934 2.770 3.894 . 0 0 "[ . 1]" 1
215 1 13 THR HB 1 14 ASN HA . . 4.270 4.472 4.344 4.637 0.367 4 0 "[ . 1]" 1
216 1 13 THR HB 1 14 ASN QD . . 4.180 3.830 3.597 5.021 0.841 4 1 "[ +. 1]" 1
217 1 14 ASN H 1 14 ASN HB2 . . 3.720 2.256 2.236 2.278 . 0 0 "[ . 1]" 1
218 1 14 ASN H 1 14 ASN HB3 . . 3.650 3.546 3.530 3.559 . 0 0 "[ . 1]" 1
219 1 14 ASN H 1 14 ASN QD . . 4.050 2.433 2.363 2.475 . 0 0 "[ . 1]" 1
220 1 14 ASN H 1 15 PRO QG . . 4.120 4.520 4.489 4.567 0.447 3 0 "[ . 1]" 1
221 1 14 ASN H 1 17 PHE QB . . 5.270 4.817 4.790 4.849 . 0 0 "[ . 1]" 1
222 1 14 ASN HA 1 14 ASN QD . . 4.300 3.119 3.065 3.175 . 0 0 "[ . 1]" 1
223 1 14 ASN HA 1 16 ILE H . . 5.010 4.746 4.719 4.779 . 0 0 "[ . 1]" 1
224 1 14 ASN HA 1 17 PHE QB . . 4.030 3.210 3.084 3.287 . 0 0 "[ . 1]" 1
225 1 14 ASN HB2 1 15 PRO HA . . 5.240 5.166 5.114 5.200 . 0 0 "[ . 1]" 1
226 1 14 ASN HB2 1 15 PRO QG . . 5.090 4.272 4.209 4.346 . 0 0 "[ . 1]" 1
227 1 14 ASN HB2 1 16 ILE H . . 5.500 5.181 5.148 5.230 . 0 0 "[ . 1]" 1
228 1 14 ASN HB3 1 15 PRO HA . . 4.930 4.155 4.111 4.199 . 0 0 "[ . 1]" 1
229 1 14 ASN HB3 1 15 PRO QG . . 4.900 4.481 4.443 4.548 . 0 0 "[ . 1]" 1
230 1 14 ASN HB3 1 16 ILE H . . 5.390 5.320 5.271 5.362 . 0 0 "[ . 1]" 1
231 1 14 ASN HB3 1 17 PHE H . . 5.500 5.674 5.604 5.806 0.306 6 0 "[ . 1]" 1
232 1 14 ASN QD 1 17 PHE QB . . 5.310 5.360 5.220 5.434 0.124 1 0 "[ . 1]" 1
233 1 15 PRO HA 1 16 ILE HA . . 4.900 4.876 4.861 4.893 . 0 0 "[ . 1]" 1
234 1 15 PRO HA 1 18 CYS HB2 . . 3.960 2.495 2.392 2.560 . 0 0 "[ . 1]" 1
235 1 15 PRO HA 1 18 CYS HB3 . . 3.650 4.117 3.989 4.193 0.543 7 2 "[ - . + 1]" 1
236 1 15 PRO HA 1 19 ILE H . . 5.050 3.680 3.555 3.925 . 0 0 "[ . 1]" 1
237 1 15 PRO HA 1 19 ILE MD . . 4.780 4.249 4.037 4.551 . 0 0 "[ . 1]" 1
238 1 15 PRO HA 1 19 ILE MG . . 5.140 4.690 4.402 5.077 . 0 0 "[ . 1]" 1
239 1 15 PRO HB2 1 16 ILE HA . . 4.180 4.206 4.183 4.228 0.048 3 0 "[ . 1]" 1
240 1 15 PRO HB2 1 16 ILE HG12 . . 5.050 4.901 4.844 4.996 . 0 0 "[ . 1]" 1
241 1 15 PRO HB2 1 16 ILE HG13 . . 4.610 3.882 3.799 3.991 . 0 0 "[ . 1]" 1
242 1 15 PRO HB2 1 18 CYS HB2 . . 4.750 5.081 4.937 5.153 0.403 8 0 "[ . 1]" 1
243 1 15 PRO HB2 1 19 ILE MD . . 4.770 3.621 3.290 4.153 . 0 0 "[ . 1]" 1
244 1 15 PRO QG 1 16 ILE H . . 4.020 2.389 2.308 2.443 . 0 0 "[ . 1]" 1
245 1 15 PRO QG 1 16 ILE HG13 . . 4.240 2.797 2.671 2.875 . 0 0 "[ . 1]" 1
246 1 16 ILE H 1 16 ILE HB . . 3.910 2.398 2.379 2.419 . 0 0 "[ . 1]" 1
247 1 16 ILE H 1 16 ILE MD . . 3.760 3.529 3.507 3.571 . 0 0 "[ . 1]" 1
248 1 16 ILE H 1 16 ILE HG12 . . 3.700 3.545 3.478 3.585 . 0 0 "[ . 1]" 1
249 1 16 ILE H 1 16 ILE HG13 . . 4.060 2.226 2.192 2.264 . 0 0 "[ . 1]" 1
250 1 16 ILE H 1 16 ILE MG . . 3.890 3.784 3.779 3.789 . 0 0 "[ . 1]" 1
251 1 16 ILE H 1 17 PHE H . . 3.900 2.824 2.782 2.865 . 0 0 "[ . 1]" 1
252 1 16 ILE H 1 17 PHE QB . . 5.000 4.567 4.536 4.596 . 0 0 "[ . 1]" 1
253 1 16 ILE HA 1 16 ILE MD . . 3.900 3.855 3.848 3.867 . 0 0 "[ . 1]" 1
254 1 16 ILE HA 1 16 ILE HG12 . . 3.820 2.492 2.469 2.517 . 0 0 "[ . 1]" 1
255 1 16 ILE HA 1 16 ILE HG13 . . 3.850 2.861 2.839 2.922 . 0 0 "[ . 1]" 1
256 1 16 ILE HA 1 16 ILE MG . . 3.040 2.551 2.527 2.565 . 0 0 "[ . 1]" 1
257 1 16 ILE HA 1 18 CYS H . . 4.550 4.862 4.739 4.955 0.405 8 0 "[ . 1]" 1
258 1 16 ILE HB 1 17 PHE H . . 3.640 2.916 2.670 3.110 . 0 0 "[ . 1]" 1
259 1 16 ILE HB 1 17 PHE HA . . 4.580 4.817 4.680 4.938 0.358 1 0 "[ . 1]" 1
260 1 16 ILE HB 1 17 PHE QB . . 4.300 4.167 4.057 4.233 . 0 0 "[ . 1]" 1
261 1 16 ILE MD 1 16 ILE MG . . 3.900 2.097 2.089 2.104 . 0 0 "[ . 1]" 1
262 1 16 ILE MD 1 17 PHE H . . 4.750 4.871 4.684 5.013 0.263 1 0 "[ . 1]" 1
263 1 16 ILE HG12 1 16 ILE MG . . 3.640 2.410 2.397 2.442 . 0 0 "[ . 1]" 1
264 1 16 ILE HG12 1 17 PHE H . . 5.220 5.195 5.086 5.266 0.046 1 0 "[ . 1]" 1
265 1 16 ILE HG13 1 17 PHE H . . 5.500 4.556 4.478 4.616 . 0 0 "[ . 1]" 1
266 1 16 ILE MG 1 17 PHE H . . 3.890 3.477 3.236 3.642 . 0 0 "[ . 1]" 1
267 1 16 ILE MG 1 17 PHE HA . . 4.220 3.657 3.456 3.803 . 0 0 "[ . 1]" 1
268 1 16 ILE MG 1 17 PHE QB . . 4.180 3.941 3.819 4.045 . 0 0 "[ . 1]" 1
269 1 16 ILE MG 1 18 CYS H . . 5.360 5.371 5.191 5.505 0.145 8 0 "[ . 1]" 1
270 1 17 PHE H 1 17 PHE QB . . 3.490 2.240 2.198 2.269 . 0 0 "[ . 1]" 1
271 1 17 PHE H 1 18 CYS H . . 3.650 2.566 2.424 2.714 . 0 0 "[ . 1]" 1
272 1 17 PHE QB 1 18 CYS H . . 3.910 2.556 2.472 2.751 . 0 0 "[ . 1]" 1
273 1 18 CYS H 1 18 CYS HB2 . . 3.840 2.360 2.340 2.374 . 0 0 "[ . 1]" 1
274 1 18 CYS H 1 18 CYS HB3 . . 3.760 3.572 3.566 3.580 . 0 0 "[ . 1]" 1
275 1 18 CYS H 1 19 ILE H . . 3.730 2.854 2.786 2.912 . 0 0 "[ . 1]" 1
276 1 18 CYS H 1 19 ILE MD . . 5.500 5.879 5.344 6.067 0.567 2 5 "[*+ *. -*1]" 1
277 1 18 CYS H 1 19 ILE MG . . 5.120 5.039 4.882 5.193 0.073 4 0 "[ . 1]" 1
278 1 18 CYS HA 1 19 ILE QG . . 5.210 5.097 4.910 5.236 0.026 1 0 "[ . 1]" 1
279 1 18 CYS HA 1 19 ILE MG . . 4.180 4.286 4.115 4.356 0.176 8 0 "[ . 1]" 1
280 1 18 CYS HB2 1 19 ILE H . . 3.640 2.855 2.689 2.974 . 0 0 "[ . 1]" 1
281 1 18 CYS HB2 1 19 ILE QG . . 4.190 3.368 3.076 3.605 . 0 0 "[ . 1]" 1
282 1 18 CYS HB2 1 19 ILE MG . . 3.940 3.646 3.452 3.856 . 0 0 "[ . 1]" 1
283 1 18 CYS HB3 1 19 ILE H . . 4.070 3.642 3.470 3.761 . 0 0 "[ . 1]" 1
284 1 18 CYS HB3 1 19 ILE QG . . 4.090 3.970 3.577 4.307 0.217 8 0 "[ . 1]" 1
285 1 18 CYS HB3 1 19 ILE MG . . 3.540 3.103 2.791 3.223 . 0 0 "[ . 1]" 1
286 1 19 ILE H 1 19 ILE HB . . 3.980 3.883 3.842 3.916 . 0 0 "[ . 1]" 1
287 1 19 ILE H 1 19 ILE MD . . 4.170 3.943 3.154 4.156 . 0 0 "[ . 1]" 1
288 1 19 ILE H 1 19 ILE HG12 . . 3.990 2.866 2.515 4.032 0.042 7 0 "[ . 1]" 1
289 1 19 ILE H 1 19 ILE QG . . 3.430 2.421 2.374 2.465 . 0 0 "[ . 1]" 1
290 1 19 ILE H 1 19 ILE HG13 . . 3.990 2.834 2.426 2.997 . 0 0 "[ . 1]" 1
291 1 19 ILE H 1 19 ILE MG . . 3.790 3.230 3.110 3.324 . 0 0 "[ . 1]" 1
292 1 19 ILE HA 1 19 ILE MG . . 3.250 2.238 2.180 2.295 . 0 0 "[ . 1]" 1
293 1 19 ILE HA 1 21 ARG H . . 4.250 3.878 3.606 4.207 . 0 0 "[ . 1]" 1
294 1 19 ILE HB 1 21 ARG H . . 3.510 2.842 2.580 3.162 . 0 0 "[ . 1]" 1
295 1 19 ILE MD 1 21 ARG H . . 4.950 3.823 2.686 4.598 . 0 0 "[ . 1]" 1
296 1 19 ILE MG 1 21 ARG H . . 4.570 4.270 4.104 4.478 . 0 0 "[ . 1]" 1
297 1 22 ALA H 1 22 ALA MB . . 3.460 2.491 2.214 2.753 . 0 0 "[ . 1]" 1
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