NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
370127 |
1bmx   |
4220 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1bmx
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 226
_Distance_constraint_stats_list.Viol_count 514
_Distance_constraint_stats_list.Viol_total 583.816
_Distance_constraint_stats_list.Viol_max 0.963
_Distance_constraint_stats_list.Viol_rms 0.0867
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0404
_Distance_constraint_stats_list.Viol_average_violations_only 0.1420
_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 CYS 0.065 0.065 8 0 "[ . ]"
1 2 SER 1.133 0.486 3 0 "[ . ]"
1 3 ILE 1.705 0.486 3 0 "[ . ]"
1 4 LEU 1.066 0.217 3 0 "[ . ]"
1 5 ASP 1.159 0.217 3 0 "[ . ]"
1 6 ILE 2.557 0.260 8 0 "[ . ]"
1 7 ARG 4.316 0.963 3 1 "[ + . ]"
1 8 GLN 2.215 0.836 3 1 "[ + . ]"
1 9 GLY 0.000 0.000 . 0 "[ . ]"
1 10 PRO 0.525 0.139 3 0 "[ . ]"
1 11 LYS 0.707 0.139 3 0 "[ . ]"
1 13 PRO 2.274 0.274 1 0 "[ . ]"
1 14 PHE 3.293 0.274 1 0 "[ . ]"
1 15 ARG 3.979 0.300 4 0 "[ . ]"
1 16 ASP 3.039 0.283 4 0 "[ . ]"
1 17 TYR 2.336 0.286 2 0 "[ . ]"
1 18 VAL 5.245 0.266 5 0 "[ . ]"
1 19 ASP 8.259 0.306 6 0 "[ . ]"
1 20 ARG 4.531 0.248 6 0 "[ . ]"
1 21 PHE 4.223 0.184 4 0 "[ . ]"
1 22 TYR 7.507 0.227 6 0 "[ . ]"
1 23 LYS 6.835 0.290 5 0 "[ . ]"
1 24 THR 7.203 0.295 6 0 "[ . ]"
1 25 LEU 3.358 0.207 1 0 "[ . ]"
1 26 ARG 9.356 0.701 7 3 "[ - * + ]"
1 27 ALA 6.390 0.306 5 0 "[ . ]"
1 28 GLU 2.768 0.241 8 0 "[ . ]"
1 29 GLN 4.741 0.329 3 0 "[ . ]"
1 30 ALA 1.928 0.282 4 0 "[ . ]"
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 CYS HA 1 2 SER H 3.500 . 3.500 2.515 2.221 3.565 0.065 8 0 "[ . ]" 1
2 1 2 SER H 1 5 ASP QB 5.000 . 6.000 3.304 2.564 5.327 . 0 0 "[ . ]" 1
3 1 2 SER HA 1 3 ILE H 3.500 . 3.500 3.106 2.255 3.574 0.074 2 0 "[ . ]" 1
4 1 2 SER HB3 1 3 ILE H 3.500 . 3.500 3.312 2.080 3.986 0.486 3 0 "[ . ]" 1
5 1 3 ILE H 1 3 ILE HB 2.700 . 2.700 2.574 2.309 2.714 0.014 8 0 "[ . ]" 1
6 1 3 ILE H 1 3 ILE HG12 5.000 . 5.000 4.764 4.310 5.022 0.022 8 0 "[ . ]" 1
7 1 3 ILE H 1 3 ILE HG13 5.000 . 5.000 4.694 4.590 4.851 . 0 0 "[ . ]" 1
8 1 3 ILE H 1 4 LEU H 3.500 . 3.500 2.864 2.573 3.049 . 0 0 "[ . ]" 1
9 1 3 ILE HA 1 3 ILE HB 2.700 . 2.700 2.545 2.474 2.614 . 0 0 "[ . ]" 1
10 1 3 ILE HA 1 3 ILE MD 2.700 . 3.700 2.278 2.187 2.791 . 0 0 "[ . ]" 1
11 1 3 ILE HA 1 3 ILE MG 2.700 . 3.700 3.291 3.246 3.308 . 0 0 "[ . ]" 1
12 1 3 ILE HA 1 4 LEU H 3.500 . 3.500 3.432 2.647 3.574 0.074 4 0 "[ . ]" 1
13 1 3 ILE HA 1 6 ILE H 5.000 . 5.000 4.631 3.875 5.260 0.260 8 0 "[ . ]" 1
14 1 3 ILE MG 1 4 LEU H 3.500 . 4.500 2.482 2.048 3.795 . 0 0 "[ . ]" 1
15 1 4 LEU H 1 4 LEU HG 2.700 . 2.700 2.533 2.144 2.786 0.086 8 0 "[ . ]" 1
16 1 4 LEU H 1 5 ASP H 3.500 . 3.500 3.140 2.715 3.566 0.066 1 0 "[ . ]" 1
17 1 4 LEU HA 1 5 ASP H 2.700 . 2.700 2.648 2.358 2.917 0.217 3 0 "[ . ]" 1
18 1 5 ASP H 1 5 ASP QB 2.700 . 3.700 2.651 2.517 2.765 . 0 0 "[ . ]" 1
19 1 5 ASP H 1 6 ILE H 3.500 . 3.500 2.402 2.118 2.707 . 0 0 "[ . ]" 1
20 1 5 ASP HA 1 6 ILE H 3.500 . 3.500 3.570 3.503 3.590 0.090 3 0 "[ . ]" 1
21 1 5 ASP QB 1 6 ILE H 3.500 . 4.500 2.423 2.108 3.239 . 0 0 "[ . ]" 1
22 1 6 ILE H 1 6 ILE HB 2.700 . 2.700 2.682 2.594 2.727 0.027 6 0 "[ . ]" 1
23 1 6 ILE H 1 6 ILE HG12 3.500 . 3.500 3.554 3.521 3.583 0.083 8 0 "[ . ]" 1
24 1 6 ILE H 1 6 ILE HG13 3.500 . 3.500 2.454 2.327 2.621 . 0 0 "[ . ]" 1
25 1 6 ILE H 1 7 ARG H 3.500 . 3.500 3.592 3.533 3.648 0.148 7 0 "[ . ]" 1
26 1 6 ILE HA 1 6 ILE MD 3.500 . 4.500 3.898 3.872 3.918 . 0 0 "[ . ]" 1
27 1 6 ILE HA 1 6 ILE HG12 3.500 . 3.500 2.545 2.516 2.567 . 0 0 "[ . ]" 1
28 1 6 ILE HA 1 6 ILE MG 2.700 . 3.700 2.348 2.323 2.399 . 0 0 "[ . ]" 1
29 1 6 ILE HA 1 7 ARG H 2.700 . 2.700 2.254 2.140 2.312 . 0 0 "[ . ]" 1
30 1 6 ILE HA 1 8 GLN H 3.500 . 3.500 3.563 3.518 3.606 0.106 2 0 "[ . ]" 1
31 1 6 ILE MG 1 7 ARG H 3.500 . 4.500 3.740 3.704 3.768 . 0 0 "[ . ]" 1
32 1 7 ARG H 1 7 ARG HA 2.700 . 2.700 2.918 2.846 3.011 0.311 4 0 "[ . ]" 1
33 1 7 ARG H 1 7 ARG HB2 2.700 . 2.700 2.708 2.249 3.663 0.963 3 1 "[ + . ]" 1
34 1 7 ARG HB3 1 8 GLN H 5.000 . 5.000 3.860 3.040 4.512 . 0 0 "[ . ]" 1
35 1 8 GLN H 1 8 GLN HA 2.700 . 2.700 2.681 2.403 2.990 0.290 2 0 "[ . ]" 1
36 1 8 GLN H 1 8 GLN QB 2.700 . 3.700 2.792 2.256 3.352 . 0 0 "[ . ]" 1
37 1 8 GLN H 1 8 GLN HG3 3.500 . 3.500 2.669 2.285 3.507 0.007 2 0 "[ . ]" 1
38 1 8 GLN HA 1 8 GLN HG2 2.700 . 2.700 2.674 2.454 3.536 0.836 3 1 "[ + . ]" 1
39 1 8 GLN HA 1 8 GLN HG3 3.500 . 3.500 2.883 2.521 3.085 . 0 0 "[ . ]" 1
40 1 8 GLN HA 1 9 GLY H 2.700 . 2.700 2.282 2.166 2.577 . 0 0 "[ . ]" 1
41 1 8 GLN HE21 1 8 GLN HG3 3.500 . 3.500 3.069 2.293 3.580 0.080 7 0 "[ . ]" 1
42 1 9 GLY H 1 10 PRO QD 5.000 . 6.000 3.878 2.833 4.629 . 0 0 "[ . ]" 1
43 1 9 GLY QA 1 10 PRO QD 2.700 . 4.700 2.190 2.120 2.299 . 0 0 "[ . ]" 1
44 1 10 PRO HA 1 11 LYS H 2.700 . 2.700 2.143 1.937 2.364 . 0 0 "[ . ]" 1
45 1 10 PRO HB2 1 11 LYS H 3.500 . 3.500 3.276 2.894 3.582 0.082 8 0 "[ . ]" 1
46 1 10 PRO HB3 1 11 LYS H 3.500 . 3.500 3.367 2.801 3.639 0.139 3 0 "[ . ]" 1
47 1 11 LYS H 1 11 LYS QB 2.700 . 3.700 2.996 2.692 3.480 . 0 0 "[ . ]" 1
48 1 11 LYS H 1 11 LYS QG 3.500 . 4.500 3.426 2.781 3.978 . 0 0 "[ . ]" 1
49 1 11 LYS H 1 13 PRO HD2 2.700 . 2.700 2.500 2.111 2.816 0.116 6 0 "[ . ]" 1
50 1 11 LYS H 1 13 PRO HD3 5.000 . 5.000 3.473 2.884 3.997 . 0 0 "[ . ]" 1
51 1 11 LYS HA 1 11 LYS QD 3.500 . 4.500 3.948 3.468 4.189 . 0 0 "[ . ]" 1
52 1 13 PRO HA 1 13 PRO HB3 2.700 . 2.700 2.416 2.372 2.440 . 0 0 "[ . ]" 1
53 1 13 PRO HA 1 14 PHE H 3.500 . 3.500 3.402 2.720 3.538 0.038 8 0 "[ . ]" 1
54 1 13 PRO HB2 1 13 PRO HD2 2.700 . 2.700 2.753 2.693 2.779 0.079 8 0 "[ . ]" 1
55 1 13 PRO HB2 1 14 PHE H 3.500 . 3.500 2.581 1.718 3.288 . 0 0 "[ . ]" 1
56 1 13 PRO HB2 1 14 PHE HA 3.500 . 3.500 3.659 3.583 3.774 0.274 1 0 "[ . ]" 1
57 1 13 PRO HD2 1 14 PHE H 3.500 . 3.500 3.006 2.656 3.722 0.222 5 0 "[ . ]" 1
58 1 13 PRO HD3 1 14 PHE H 5.000 . 5.000 4.288 4.004 5.054 0.054 5 0 "[ . ]" 1
59 1 14 PHE H 1 14 PHE QB 2.700 . 3.700 2.554 2.097 3.396 . 0 0 "[ . ]" 1
60 1 14 PHE H 1 15 ARG H 3.500 . 3.500 3.012 2.321 3.453 . 0 0 "[ . ]" 1
61 1 14 PHE H 1 16 ASP H 5.000 . 5.000 4.404 3.913 4.658 . 0 0 "[ . ]" 1
62 1 14 PHE HA 1 15 ARG H 3.500 . 3.500 3.254 2.472 3.550 0.050 1 0 "[ . ]" 1
63 1 14 PHE HA 1 17 TYR H 3.500 . 3.500 3.375 2.693 3.555 0.055 1 0 "[ . ]" 1
64 1 14 PHE HA 1 17 TYR QD 3.500 . 5.500 2.796 2.443 3.599 . 0 0 "[ . ]" 1
65 1 14 PHE HA 1 18 VAL H 3.500 . 3.500 3.689 3.650 3.766 0.266 5 0 "[ . ]" 1
66 1 15 ARG H 1 15 ARG HA 2.700 . 2.700 2.980 2.942 3.000 0.300 4 0 "[ . ]" 1
67 1 15 ARG H 1 16 ASP H 3.500 . 3.500 2.338 2.139 2.713 . 0 0 "[ . ]" 1
68 1 15 ARG HA 1 16 ASP H 3.500 . 3.500 3.471 3.380 3.550 0.050 5 0 "[ . ]" 1
69 1 15 ARG HA 1 18 VAL H 2.700 . 2.700 2.739 2.707 2.772 0.072 2 0 "[ . ]" 1
70 1 15 ARG HA 1 18 VAL HB 3.500 . 3.500 2.632 2.551 2.711 . 0 0 "[ . ]" 1
71 1 15 ARG HA 1 18 VAL MG2 3.500 . 4.500 3.939 3.895 3.976 . 0 0 "[ . ]" 1
72 1 15 ARG HA 1 19 ASP H 3.500 . 3.500 3.661 3.595 3.713 0.213 4 0 "[ . ]" 1
73 1 15 ARG QB 1 15 ARG HE 2.700 . 3.700 3.342 3.060 3.416 . 0 0 "[ . ]" 1
74 1 15 ARG QB 1 16 ASP H 2.700 . 3.700 3.254 3.051 3.385 . 0 0 "[ . ]" 1
75 1 15 ARG HE 1 17 TYR QE 5.000 . 7.000 5.515 5.458 5.563 . 0 0 "[ . ]" 1
76 1 16 ASP H 1 16 ASP HA 2.700 . 2.700 2.978 2.971 2.983 0.283 4 0 "[ . ]" 1
77 1 16 ASP H 1 16 ASP QB 2.700 . 3.700 2.323 2.258 2.402 . 0 0 "[ . ]" 1
78 1 16 ASP H 1 17 TYR H 3.500 . 3.500 2.420 2.276 2.542 . 0 0 "[ . ]" 1
79 1 16 ASP HA 1 17 TYR H 3.500 . 3.500 3.186 3.077 3.337 . 0 0 "[ . ]" 1
80 1 16 ASP HA 1 19 ASP H 3.500 . 3.500 3.586 3.527 3.633 0.133 8 0 "[ . ]" 1
81 1 16 ASP HA 1 19 ASP HB3 3.500 . 3.500 3.459 3.330 3.519 0.019 4 0 "[ . ]" 1
82 1 16 ASP HA 1 20 ARG H 5.000 . 5.000 4.375 4.186 4.466 . 0 0 "[ . ]" 1
83 1 16 ASP QB 1 17 TYR H 2.700 . 3.700 3.357 3.238 3.430 . 0 0 "[ . ]" 1
84 1 17 TYR H 1 17 TYR HA 2.700 . 2.700 2.983 2.976 2.986 0.286 2 0 "[ . ]" 1
85 1 17 TYR H 1 17 TYR QB 2.700 . 3.700 2.463 2.333 2.599 . 0 0 "[ . ]" 1
86 1 17 TYR H 1 17 TYR QD 3.500 . 5.500 3.961 3.900 4.012 . 0 0 "[ . ]" 1
87 1 17 TYR H 1 17 TYR QE 5.000 . 7.000 5.907 5.854 5.956 . 0 0 "[ . ]" 1
88 1 17 TYR H 1 18 VAL H 3.500 . 3.500 2.308 2.175 2.419 . 0 0 "[ . ]" 1
89 1 17 TYR H 1 18 VAL MG1 3.500 . 4.500 3.632 3.611 3.658 . 0 0 "[ . ]" 1
90 1 17 TYR HA 1 17 TYR QD 2.700 . 4.700 2.998 2.916 3.037 . 0 0 "[ . ]" 1
91 1 17 TYR HA 1 20 ARG QB 2.700 . 3.700 2.716 2.569 2.941 . 0 0 "[ . ]" 1
92 1 17 TYR QB 1 17 TYR QD 2.700 . 5.700 2.205 2.190 2.214 . 0 0 "[ . ]" 1
93 1 17 TYR QB 1 18 VAL H 2.700 . 3.700 2.736 2.497 2.917 . 0 0 "[ . ]" 1
94 1 17 TYR QD 1 18 VAL H 3.500 . 5.500 2.734 2.398 2.859 . 0 0 "[ . ]" 1
95 1 17 TYR QD 1 18 VAL HA 3.500 . 5.500 4.008 3.612 4.217 . 0 0 "[ . ]" 1
96 1 17 TYR QE 1 18 VAL HA 5.000 . 7.000 4.108 3.769 4.364 . 0 0 "[ . ]" 1
97 1 17 TYR QE 1 21 PHE H 5.000 . 7.000 5.054 4.916 5.241 . 0 0 "[ . ]" 1
98 1 18 VAL H 1 18 VAL HB 2.700 . 2.700 2.275 2.244 2.312 . 0 0 "[ . ]" 1
99 1 18 VAL H 1 18 VAL MG1 2.700 . 3.700 2.849 2.805 2.898 . 0 0 "[ . ]" 1
100 1 18 VAL H 1 18 VAL MG2 3.500 . 4.500 3.788 3.763 3.815 . 0 0 "[ . ]" 1
101 1 18 VAL H 1 19 ASP H 3.500 . 3.500 3.185 3.121 3.224 . 0 0 "[ . ]" 1
102 1 18 VAL HA 1 18 VAL MG1 2.700 . 3.700 3.314 3.309 3.317 . 0 0 "[ . ]" 1
103 1 18 VAL HA 1 18 VAL MG2 2.700 . 3.700 2.316 2.283 2.346 . 0 0 "[ . ]" 1
104 1 18 VAL HA 1 19 ASP H 3.500 . 3.500 3.469 3.448 3.486 . 0 0 "[ . ]" 1
105 1 18 VAL HA 1 21 PHE H 3.500 . 3.500 3.561 3.471 3.603 0.103 5 0 "[ . ]" 1
106 1 18 VAL HA 1 21 PHE HB2 3.500 . 3.500 3.141 2.799 3.325 . 0 0 "[ . ]" 1
107 1 18 VAL HA 1 21 PHE HB3 2.700 . 2.700 2.429 2.339 2.526 . 0 0 "[ . ]" 1
108 1 18 VAL HA 1 21 PHE QD 3.500 . 5.500 3.877 3.671 4.034 . 0 0 "[ . ]" 1
109 1 18 VAL HA 1 22 TYR H 3.500 . 3.500 3.631 3.613 3.653 0.153 7 0 "[ . ]" 1
110 1 18 VAL HB 1 19 ASP H 3.500 . 3.500 3.732 3.712 3.751 0.251 8 0 "[ . ]" 1
111 1 18 VAL MG1 1 19 ASP H 3.500 . 4.500 2.015 1.946 2.048 . 0 0 "[ . ]" 1
112 1 18 VAL MG1 1 19 ASP HA 3.500 . 4.500 3.035 2.898 3.104 . 0 0 "[ . ]" 1
113 1 18 VAL MG2 1 19 ASP H 3.500 . 4.500 3.763 3.729 3.789 . 0 0 "[ . ]" 1
114 1 18 VAL MG2 1 19 ASP HA 3.500 . 4.500 3.633 3.614 3.653 . 0 0 "[ . ]" 1
115 1 19 ASP H 1 19 ASP HA 2.700 . 2.700 2.923 2.897 2.949 0.249 4 0 "[ . ]" 1
116 1 19 ASP H 1 19 ASP HB2 2.700 . 2.700 2.475 2.288 2.637 . 0 0 "[ . ]" 1
117 1 19 ASP H 1 19 ASP HB3 3.500 . 3.500 2.676 2.575 2.767 . 0 0 "[ . ]" 1
118 1 19 ASP H 1 20 ARG H 2.700 . 2.700 2.349 2.315 2.399 . 0 0 "[ . ]" 1
119 1 19 ASP H 1 20 ARG QB 2.700 . 3.700 3.634 3.591 3.668 . 0 0 "[ . ]" 1
120 1 19 ASP HA 1 19 ASP HB2 2.700 . 2.700 2.611 2.523 2.728 0.028 5 0 "[ . ]" 1
121 1 19 ASP HA 1 19 ASP HB3 2.700 . 2.700 3.002 2.998 3.006 0.306 6 0 "[ . ]" 1
122 1 19 ASP HA 1 20 ARG H 3.500 . 3.500 3.228 3.193 3.249 . 0 0 "[ . ]" 1
123 1 19 ASP HA 1 22 TYR H 3.500 . 3.500 3.489 3.318 3.548 0.048 5 0 "[ . ]" 1
124 1 19 ASP HB3 1 20 ARG H 3.500 . 3.500 2.806 2.569 3.048 . 0 0 "[ . ]" 1
125 1 20 ARG H 1 20 ARG HA 2.700 . 2.700 2.940 2.931 2.948 0.248 6 0 "[ . ]" 1
126 1 20 ARG H 1 21 PHE H 3.500 . 3.500 2.401 2.316 2.494 . 0 0 "[ . ]" 1
127 1 20 ARG H 1 22 TYR H 3.500 . 3.500 3.647 3.616 3.690 0.190 1 0 "[ . ]" 1
128 1 20 ARG HA 1 21 PHE H 3.500 . 3.500 3.600 3.595 3.606 0.106 1 0 "[ . ]" 1
129 1 20 ARG HA 1 23 LYS H 3.500 . 3.500 3.426 3.329 3.508 0.008 8 0 "[ . ]" 1
130 1 20 ARG HA 1 24 THR H 3.500 . 3.500 3.577 3.531 3.598 0.098 1 0 "[ . ]" 1
131 1 21 PHE H 1 21 PHE HA 2.700 . 2.700 2.873 2.857 2.884 0.184 4 0 "[ . ]" 1
132 1 21 PHE H 1 21 PHE HB2 2.700 . 2.700 2.274 2.264 2.300 . 0 0 "[ . ]" 1
133 1 21 PHE H 1 21 PHE HB3 2.700 . 2.700 2.629 2.522 2.736 0.036 1 0 "[ . ]" 1
134 1 21 PHE H 1 21 PHE QD 3.500 . 5.500 4.128 4.086 4.167 . 0 0 "[ . ]" 1
135 1 21 PHE H 1 22 TYR H 3.500 . 3.500 2.857 2.807 2.945 . 0 0 "[ . ]" 1
136 1 21 PHE H 1 23 LYS H 5.000 . 5.000 4.456 4.370 4.608 . 0 0 "[ . ]" 1
137 1 21 PHE HA 1 21 PHE HB2 2.700 . 2.700 2.650 2.609 2.697 . 0 0 "[ . ]" 1
138 1 21 PHE HA 1 21 PHE QD 2.700 . 4.700 2.729 2.595 2.814 . 0 0 "[ . ]" 1
139 1 21 PHE HA 1 22 TYR H 3.500 . 3.500 3.558 3.548 3.563 0.063 7 0 "[ . ]" 1
140 1 21 PHE HA 1 24 THR MG 3.500 . 4.500 3.703 3.686 3.718 . 0 0 "[ . ]" 1
141 1 21 PHE HB2 1 21 PHE QD 2.700 . 4.700 2.586 2.554 2.658 . 0 0 "[ . ]" 1
142 1 21 PHE HB2 1 22 TYR H 3.500 . 3.500 3.625 3.609 3.646 0.146 1 0 "[ . ]" 1
143 1 21 PHE HB3 1 21 PHE QD 2.700 . 4.700 2.398 2.384 2.406 . 0 0 "[ . ]" 1
144 1 21 PHE QD 1 22 TYR H 3.500 . 5.500 3.697 3.440 3.965 . 0 0 "[ . ]" 1
145 1 21 PHE QD 1 22 TYR HA 3.500 . 5.500 4.137 3.894 4.323 . 0 0 "[ . ]" 1
146 1 21 PHE QD 1 25 LEU H 5.000 . 7.000 4.993 4.884 5.072 . 0 0 "[ . ]" 1
147 1 22 TYR H 1 22 TYR HA 2.700 . 2.700 2.912 2.894 2.927 0.227 6 0 "[ . ]" 1
148 1 22 TYR H 1 22 TYR QB 2.700 . 3.700 2.238 2.192 2.286 . 0 0 "[ . ]" 1
149 1 22 TYR H 1 22 TYR QD 3.500 . 5.500 4.235 4.190 4.279 . 0 0 "[ . ]" 1
150 1 22 TYR H 1 23 LYS H 3.500 . 3.500 3.056 3.012 3.077 . 0 0 "[ . ]" 1
151 1 22 TYR H 1 24 THR H 5.000 . 5.000 4.323 4.291 4.374 . 0 0 "[ . ]" 1
152 1 22 TYR H 1 25 LEU H 5.000 . 5.000 4.700 4.647 4.756 . 0 0 "[ . ]" 1
153 1 22 TYR HA 1 22 TYR QD 2.700 . 4.700 2.694 2.519 2.931 . 0 0 "[ . ]" 1
154 1 22 TYR HA 1 22 TYR QE 3.500 . 5.500 4.594 4.484 4.686 . 0 0 "[ . ]" 1
155 1 22 TYR HA 1 23 LYS H 3.500 . 3.500 3.586 3.571 3.611 0.111 1 0 "[ . ]" 1
156 1 22 TYR HA 1 25 LEU H 3.500 . 3.500 3.362 3.229 3.508 0.008 8 0 "[ . ]" 1
157 1 22 TYR HA 1 25 LEU QB 2.700 . 3.700 2.327 2.144 2.662 . 0 0 "[ . ]" 1
158 1 22 TYR HA 1 25 LEU QD 3.500 . 5.900 3.378 2.997 3.710 . 0 0 "[ . ]" 1
159 1 22 TYR HA 1 26 ARG H 3.500 . 3.500 3.659 3.624 3.697 0.197 7 0 "[ . ]" 1
160 1 22 TYR QB 1 22 TYR QD 2.700 . 5.700 2.208 2.202 2.217 . 0 0 "[ . ]" 1
161 1 22 TYR QB 1 23 LYS H 2.700 . 3.700 2.780 2.735 2.848 . 0 0 "[ . ]" 1
162 1 22 TYR QD 1 23 LYS H 3.500 . 5.500 3.968 3.763 4.191 . 0 0 "[ . ]" 1
163 1 22 TYR QD 1 23 LYS HA 3.500 . 5.500 4.523 4.219 4.926 . 0 0 "[ . ]" 1
164 1 23 LYS H 1 23 LYS HA 2.700 . 2.700 2.930 2.917 2.946 0.246 2 0 "[ . ]" 1
165 1 23 LYS H 1 23 LYS HB2 2.700 . 2.700 2.630 2.545 2.697 . 0 0 "[ . ]" 1
166 1 23 LYS H 1 23 LYS HB3 2.700 . 2.700 2.412 2.376 2.474 . 0 0 "[ . ]" 1
167 1 23 LYS H 1 23 LYS QG 3.500 . 4.500 4.097 4.084 4.141 . 0 0 "[ . ]" 1
168 1 23 LYS H 1 24 THR H 2.700 . 2.700 2.747 2.736 2.760 0.060 4 0 "[ . ]" 1
169 1 23 LYS H 1 25 LEU H 5.000 . 5.000 4.463 4.407 4.535 . 0 0 "[ . ]" 1
170 1 23 LYS HA 1 23 LYS HB2 2.700 . 2.700 2.508 2.481 2.552 . 0 0 "[ . ]" 1
171 1 23 LYS HA 1 23 LYS HB3 2.700 . 2.700 2.980 2.968 2.990 0.290 5 0 "[ . ]" 1
172 1 23 LYS HA 1 23 LYS QD 2.700 . 3.700 2.481 2.089 2.942 . 0 0 "[ . ]" 1
173 1 23 LYS HA 1 23 LYS QG 2.700 . 3.700 3.157 3.072 3.275 . 0 0 "[ . ]" 1
174 1 23 LYS HA 1 26 ARG H 2.700 . 2.700 2.820 2.775 2.852 0.152 5 0 "[ . ]" 1
175 1 23 LYS HA 1 26 ARG QB 2.700 . 3.700 2.225 1.915 2.554 . 0 0 "[ . ]" 1
176 1 23 LYS HB2 1 23 LYS QE 3.500 . 4.500 3.656 2.559 4.210 . 0 0 "[ . ]" 1
177 1 23 LYS HB3 1 24 THR H 2.700 . 2.700 2.790 2.767 2.829 0.129 1 0 "[ . ]" 1
178 1 24 THR H 1 24 THR HA 2.700 . 2.700 2.867 2.851 2.876 0.176 7 0 "[ . ]" 1
179 1 24 THR H 1 24 THR HB 3.500 . 3.500 2.660 2.607 2.714 . 0 0 "[ . ]" 1
180 1 24 THR H 1 25 LEU H 3.500 . 3.500 3.170 3.120 3.245 . 0 0 "[ . ]" 1
181 1 24 THR HA 1 24 THR HB 2.700 . 2.700 2.991 2.985 2.995 0.295 6 0 "[ . ]" 1
182 1 24 THR HA 1 24 THR MG 2.700 . 3.700 2.501 2.464 2.521 . 0 0 "[ . ]" 1
183 1 24 THR HA 1 25 LEU H 3.500 . 3.500 3.593 3.587 3.601 0.101 3 0 "[ . ]" 1
184 1 24 THR HA 1 27 ALA H 3.500 . 3.500 3.635 3.601 3.672 0.172 4 0 "[ . ]" 1
185 1 24 THR HA 1 27 ALA MB 2.700 . 3.700 2.699 2.529 2.814 . 0 0 "[ . ]" 1
186 1 24 THR HB 1 25 LEU H 2.700 . 2.700 2.405 2.371 2.438 . 0 0 "[ . ]" 1
187 1 24 THR HB 1 25 LEU QD 5.000 . 7.400 5.320 5.188 5.395 . 0 0 "[ . ]" 1
188 1 24 THR MG 1 25 LEU H 3.500 . 4.500 3.376 3.343 3.465 . 0 0 "[ . ]" 1
189 1 25 LEU H 1 25 LEU HA 2.700 . 2.700 2.883 2.865 2.907 0.207 1 0 "[ . ]" 1
190 1 25 LEU H 1 25 LEU QB 2.700 . 3.700 2.196 2.126 2.257 . 0 0 "[ . ]" 1
191 1 25 LEU H 1 25 LEU QD 3.500 . 5.900 3.800 3.774 3.822 . 0 0 "[ . ]" 1
192 1 25 LEU HA 1 28 GLU QB 2.700 . 3.700 2.434 2.320 3.116 . 0 0 "[ . ]" 1
193 1 25 LEU HA 1 28 GLU HG3 3.500 . 3.500 3.125 2.147 3.667 0.167 8 0 "[ . ]" 1
194 1 25 LEU HA 1 29 GLN H 3.500 . 3.500 3.620 3.589 3.655 0.155 1 0 "[ . ]" 1
195 1 25 LEU QB 1 25 LEU QD 2.700 . 6.100 2.042 1.957 2.135 . 0 0 "[ . ]" 1
196 1 25 LEU QB 1 26 ARG H 2.700 . 3.700 2.721 2.644 2.927 . 0 0 "[ . ]" 1
197 1 25 LEU QD 1 26 ARG H 3.500 . 5.900 3.552 3.078 4.043 . 0 0 "[ . ]" 1
198 1 25 LEU QD 1 26 ARG HG2 2.700 . 5.100 3.650 2.550 4.773 . 0 0 "[ . ]" 1
199 1 25 LEU QD 1 28 GLU H 3.500 . 5.900 4.149 3.926 4.546 . 0 0 "[ . ]" 1
200 1 25 LEU QD 1 28 GLU QB 3.500 . 6.900 2.746 2.179 4.490 . 0 0 "[ . ]" 1
201 1 26 ARG H 1 26 ARG HA 2.700 . 2.700 2.968 2.950 2.995 0.295 2 0 "[ . ]" 1
202 1 26 ARG H 1 26 ARG QB 2.700 . 3.700 2.427 2.372 2.571 . 0 0 "[ . ]" 1
203 1 26 ARG H 1 27 ALA H 2.700 . 2.700 2.825 2.790 2.849 0.149 4 0 "[ . ]" 1
204 1 26 ARG HA 1 27 ALA H 2.700 . 2.700 2.875 2.827 2.916 0.216 5 0 "[ . ]" 1
205 1 26 ARG HA 1 29 GLN H 3.500 . 3.500 3.058 2.715 3.353 . 0 0 "[ . ]" 1
206 1 26 ARG HA 1 29 GLN HG2 5.000 . 5.000 4.556 3.538 5.011 0.011 4 0 "[ . ]" 1
207 1 26 ARG HA 1 29 GLN HG3 3.500 . 3.500 3.533 3.139 3.829 0.329 3 0 "[ . ]" 1
208 1 26 ARG HE 1 26 ARG HG2 2.700 . 2.700 2.802 2.287 3.401 0.701 7 3 "[ - * + ]" 1
209 1 26 ARG HE 1 26 ARG HG3 3.500 . 3.500 2.743 2.397 3.559 0.059 1 0 "[ . ]" 1
210 1 27 ALA H 1 27 ALA HA 2.700 . 2.700 2.985 2.963 3.006 0.306 5 0 "[ . ]" 1
211 1 27 ALA H 1 27 ALA MB 2.700 . 3.700 2.628 2.574 2.683 . 0 0 "[ . ]" 1
212 1 27 ALA H 1 28 GLU H 2.700 . 2.700 2.169 2.069 2.218 . 0 0 "[ . ]" 1
213 1 27 ALA HA 1 30 ALA H 2.700 . 2.700 2.779 2.745 2.817 0.117 6 0 "[ . ]" 1
214 1 28 GLU H 1 28 GLU HA 2.700 . 2.700 2.892 2.873 2.941 0.241 8 0 "[ . ]" 1
215 1 28 GLU H 1 28 GLU QB 2.700 . 3.700 2.453 2.402 2.602 . 0 0 "[ . ]" 1
216 1 28 GLU H 1 28 GLU HG2 3.500 . 3.500 3.392 2.589 3.555 0.055 4 0 "[ . ]" 1
217 1 28 GLU H 1 28 GLU HG3 5.000 . 5.000 2.533 2.308 3.845 . 0 0 "[ . ]" 1
218 1 28 GLU H 1 29 GLN H 2.700 . 2.700 2.755 2.681 2.824 0.124 5 0 "[ . ]" 1
219 1 28 GLU HA 1 28 GLU HG2 3.500 . 3.500 2.801 2.607 3.705 0.205 8 0 "[ . ]" 1
220 1 28 GLU HA 1 28 GLU HG3 3.500 . 3.500 3.235 3.101 3.633 0.133 8 0 "[ . ]" 1
221 1 29 GLN H 1 29 GLN HA 2.700 . 2.700 2.926 2.910 2.938 0.238 5 0 "[ . ]" 1
222 1 29 GLN H 1 29 GLN HG3 3.500 . 3.500 2.787 2.346 3.800 0.300 3 0 "[ . ]" 1
223 1 29 GLN H 1 30 ALA H 2.700 . 2.700 2.755 2.713 2.826 0.126 6 0 "[ . ]" 1
224 1 29 GLN HB2 1 30 ALA H 3.500 . 3.500 2.779 2.552 3.098 . 0 0 "[ . ]" 1
225 1 30 ALA H 1 30 ALA HA 2.700 . 2.700 2.651 2.374 2.982 0.282 4 0 "[ . ]" 1
226 1 30 ALA H 1 30 ALA MB 2.700 . 3.700 2.809 2.262 3.110 . 0 0 "[ . ]" 1
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