NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
387832 |
1mqy   |
5582 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1mqy
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 167
_Distance_constraint_stats_list.Viol_count 278
_Distance_constraint_stats_list.Viol_total 1443.687
_Distance_constraint_stats_list.Viol_max 1.838
_Distance_constraint_stats_list.Viol_rms 0.2127
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0512
_Distance_constraint_stats_list.Viol_average_violations_only 0.3995
_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 2 ABA 0.414 0.070 6 0 "[ . 1 ]"
1 3 PHE 44.510 1.777 9 9 "[* ******+1 - ]"
1 4 ABA 59.729 1.777 9 13 [********+-***]
1 5 LEU 14.388 1.162 6 9 "[ **+***- **]"
1 6 PRO 17.190 0.866 12 8 "[* *-** * +*]"
1 7 GLY 2.280 0.462 12 0 "[ . 1 ]"
1 8 GLY 0.078 0.078 12 0 "[ . 1 ]"
1 9 GLY 1.145 0.519 5 1 "[ + 1 ]"
1 10 GLY 0.707 0.141 7 0 "[ . 1 ]"
1 11 VAL 3.497 0.286 5 0 "[ . 1 ]"
1 12 CYS 9.933 0.885 2 8 "[-+* ** ** *]"
1 13 ABA 1.813 0.265 13 0 "[ . 1 ]"
1 14 LEU 21.252 1.838 6 9 "[***-.+ **1** ]"
1 15 ABA 28.414 1.838 6 13 [***-*+*******]
1 17 GLU 1.370 0.169 3 0 "[ . 1 ]"
1 18 CYS 2.613 0.265 13 0 "[ . 1 ]"
1 19 ILE 0.801 0.264 1 0 "[ . 1 ]"
1 20 TEE 7.633 1.266 10 9 "[ - ***** +* *]"
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 2 ABA HA 1 3 PHE H 2.200 . 2.800 2.771 2.533 2.870 0.070 6 0 "[ . 1 ]" 1
2 1 2 ABA HA 1 3 PHE QB 3.900 . 5.800 4.587 4.428 4.762 . 0 0 "[ . 1 ]" 1
3 1 2 ABA HA 1 5 LEU H 4.100 . 6.000 3.512 3.120 3.847 . 0 0 "[ . 1 ]" 1
4 1 2 ABA HA 1 5 LEU MD1 3.200 . 4.500 4.487 4.401 4.548 0.048 9 0 "[ . 1 ]" 1
5 1 2 ABA HA 1 5 LEU QD 3.400 . 4.800 4.338 4.263 4.384 . 0 0 "[ . 1 ]" 1
6 1 2 ABA HG1 1 3 PHE H 3.100 . 4.300 3.723 3.301 4.245 . 0 0 "[ . 1 ]" 1
7 1 3 PHE H 1 3 PHE HA 2.700 . 3.600 2.839 2.800 2.915 . 0 0 "[ . 1 ]" 1
8 1 3 PHE H 1 3 PHE QB 2.500 . 3.000 2.249 2.228 2.289 . 0 0 "[ . 1 ]" 1
9 1 3 PHE H 1 3 PHE QD 3.400 . 4.800 4.185 4.170 4.218 . 0 0 "[ . 1 ]" 1
10 1 3 PHE HA 1 3 PHE QB 2.400 . 3.100 2.338 2.314 2.357 . 0 0 "[ . 1 ]" 1
11 1 3 PHE HA 1 4 ABA HG1 3.700 . 5.400 5.281 3.830 6.103 0.703 9 3 "[ .* +1 - ]" 1
12 1 3 PHE HA 1 5 LEU H 3.100 . 4.300 3.811 3.659 4.023 . 0 0 "[ . 1 ]" 1
13 1 3 PHE QB 1 4 ABA HG1 3.800 . 5.100 5.792 4.972 6.612 1.512 9 8 "[- * ****+1 * ]" 1
14 1 3 PHE QD 1 4 ABA HA 3.800 . 5.600 4.589 4.398 4.706 . 0 0 "[ . 1 ]" 1
15 1 3 PHE QD 1 4 ABA HG1 2.800 . 3.800 4.669 3.372 5.566 1.766 9 8 "[* - ****+1 * ]" 1
16 1 3 PHE QD 1 17 GLU HB3 3.800 . 5.600 4.028 3.056 5.428 . 0 0 "[ . 1 ]" 1
17 1 3 PHE QD 1 17 GLU QG 3.800 . 5.600 2.675 1.994 3.645 0.006 7 0 "[ . 1 ]" 1
18 1 3 PHE QE 1 4 ABA HG1 3.000 . 4.100 4.485 3.578 5.354 1.254 9 6 "[* *-* +1 * ]" 1
19 1 3 PHE HZ 1 4 ABA HG1 3.100 . 4.300 5.265 4.381 6.077 1.777 9 9 "[* -*****+1 * ]" 1
20 1 4 ABA HA 1 4 ABA HG1 2.200 . 2.800 2.808 2.362 3.548 0.748 6 3 "[ -.+ * 1 ]" 1
21 1 4 ABA HA 1 5 LEU H 2.600 . 3.400 3.049 2.965 3.203 . 0 0 "[ . 1 ]" 1
22 1 4 ABA HA 1 5 LEU QD 3.400 . 4.800 4.194 3.923 4.411 . 0 0 "[ . 1 ]" 1
23 1 4 ABA HG1 1 5 LEU H 3.400 . 4.800 5.325 4.769 5.962 1.162 6 5 "[ .+***- ]" 1
24 1 4 ABA HG1 1 12 CYS QB 2.900 . 3.800 4.254 3.735 4.685 0.885 2 7 "[-+* * ** *]" 1
25 1 5 LEU H 1 5 LEU HA 2.900 . 4.000 2.939 2.936 2.944 . 0 0 "[ . 1 ]" 1
26 1 5 LEU H 1 5 LEU QB 2.700 . 3.600 2.497 2.387 2.571 . 0 0 "[ . 1 ]" 1
27 1 5 LEU H 1 5 LEU QD 3.200 . 4.500 3.587 3.491 3.684 . 0 0 "[ . 1 ]" 1
28 1 5 LEU H 1 5 LEU HG 2.600 . 3.400 3.210 2.957 3.402 0.002 1 0 "[ . 1 ]" 1
29 1 5 LEU H 1 6 PRO HD2 3.400 . 4.900 4.492 4.155 4.795 . 0 0 "[ . 1 ]" 1
30 1 5 LEU H 1 6 PRO HD3 3.800 . 5.600 3.676 3.321 3.939 . 0 0 "[ . 1 ]" 1
31 1 5 LEU H 1 12 CYS QB 3.900 . 5.800 4.592 4.214 4.857 . 0 0 "[ . 1 ]" 1
32 1 5 LEU HA 1 5 LEU HG 3.000 . 4.100 2.839 2.672 2.950 . 0 0 "[ . 1 ]" 1
33 1 5 LEU HA 1 6 PRO HD2 2.400 . 3.100 2.048 1.739 2.454 . 0 0 "[ . 1 ]" 1
34 1 5 LEU HA 1 6 PRO HD3 2.400 . 3.100 2.392 2.142 2.745 . 0 0 "[ . 1 ]" 1
35 1 5 LEU HA 1 6 PRO HG2 3.700 . 5.400 4.189 3.864 4.465 . 0 0 "[ . 1 ]" 1
36 1 5 LEU HA 1 6 PRO HG3 4.300 . 6.000 4.359 4.304 4.425 . 0 0 "[ . 1 ]" 1
37 1 5 LEU HB2 1 5 LEU MD1 2.000 . 2.500 2.009 1.875 2.114 . 0 0 "[ . 1 ]" 1
38 1 5 LEU QB 1 6 PRO HD2 3.200 . 4.500 3.828 3.648 4.171 . 0 0 "[ . 1 ]" 1
39 1 5 LEU QD 1 6 PRO HD2 2.800 . 3.800 2.980 2.656 3.673 . 0 0 "[ . 1 ]" 1
40 1 5 LEU QD 1 6 PRO HD3 2.700 . 3.600 3.763 3.618 3.924 0.324 12 0 "[ . 1 ]" 1
41 1 5 LEU HG 1 6 PRO HD2 3.700 . 5.400 4.800 4.582 5.370 . 0 0 "[ . 1 ]" 1
42 1 5 LEU HG 1 6 PRO HD3 3.200 . 4.500 4.903 4.594 5.366 0.866 12 5 "[ ** * 1 +-]" 1
43 1 6 PRO HA 1 6 PRO HB2 2.300 . 2.900 2.867 2.718 2.974 0.074 11 0 "[ . 1 ]" 1
44 1 6 PRO HA 1 6 PRO HD2 3.600 . 5.200 3.992 3.899 4.086 . 0 0 "[ . 1 ]" 1
45 1 6 PRO HA 1 6 PRO HD3 3.900 . 5.800 3.598 3.274 3.826 . 0 0 "[ . 1 ]" 1
46 1 6 PRO HA 1 6 PRO HG2 3.000 . 4.100 3.920 3.868 3.981 . 0 0 "[ . 1 ]" 1
47 1 6 PRO HA 1 6 PRO HG3 3.100 . 4.300 3.465 2.902 3.999 . 0 0 "[ . 1 ]" 1
48 1 6 PRO HA 1 7 GLY H 2.200 . 2.800 2.256 2.106 2.359 . 0 0 "[ . 1 ]" 1
49 1 6 PRO HA 1 7 GLY HA2 3.800 . 5.600 4.428 4.338 4.606 . 0 0 "[ . 1 ]" 1
50 1 6 PRO HA 1 7 GLY HA3 4.300 . 6.000 4.493 4.372 4.593 . 0 0 "[ . 1 ]" 1
51 1 6 PRO HA 1 10 GLY HA2 3.800 . 5.600 5.338 5.041 5.637 0.037 3 0 "[ . 1 ]" 1
52 1 6 PRO HA 1 10 GLY HA3 3.800 . 5.600 4.629 4.025 5.136 . 0 0 "[ . 1 ]" 1
53 1 6 PRO HB2 1 6 PRO HD2 3.200 . 4.500 3.466 2.883 4.027 . 0 0 "[ . 1 ]" 1
54 1 6 PRO HB2 1 6 PRO HD3 3.200 . 4.500 3.905 3.850 3.985 . 0 0 "[ . 1 ]" 1
55 1 6 PRO HB2 1 6 PRO HG2 2.500 . 3.300 2.307 2.281 2.340 . 0 0 "[ . 1 ]" 1
56 1 6 PRO HB2 1 6 PRO HG3 2.600 . 3.500 2.850 2.676 2.999 . 0 0 "[ . 1 ]" 1
57 1 6 PRO HB2 1 7 GLY H 3.300 . 4.700 4.085 3.167 4.257 . 0 0 "[ . 1 ]" 1
58 1 6 PRO HB3 1 7 GLY H 3.000 . 4.200 4.112 2.940 4.495 0.295 13 0 "[ . 1 ]" 1
59 1 6 PRO HB3 1 9 GLY H 4.200 . 6.000 5.717 4.360 6.519 0.519 5 1 "[ + 1 ]" 1
60 1 6 PRO HB3 1 10 GLY H 3.900 . 5.800 4.848 3.712 5.286 . 0 0 "[ . 1 ]" 1
61 1 6 PRO HD2 1 6 PRO HG2 2.500 . 3.300 2.301 2.276 2.321 . 0 0 "[ . 1 ]" 1
62 1 6 PRO HD2 1 6 PRO HG3 2.600 . 3.400 2.854 2.692 2.987 . 0 0 "[ . 1 ]" 1
63 1 6 PRO HD2 1 7 GLY H 3.600 . 5.200 5.233 4.997 5.662 0.462 12 0 "[ . 1 ]" 1
64 1 6 PRO HD2 1 11 VAL HA 3.300 . 4.700 4.872 4.650 4.986 0.286 5 0 "[ . 1 ]" 1
65 1 6 PRO HD2 1 12 CYS H 3.600 . 5.200 4.294 3.944 4.815 . 0 0 "[ . 1 ]" 1
66 1 6 PRO HD2 1 12 CYS HA 3.400 . 4.800 5.022 4.748 5.532 0.732 10 3 "[- .* + ]" 1
67 1 6 PRO HD2 1 12 CYS QB 3.900 . 5.800 3.533 3.011 4.206 . 0 0 "[ . 1 ]" 1
68 1 6 PRO HD3 1 6 PRO HG2 2.700 . 3.600 2.830 2.674 2.979 . 0 0 "[ . 1 ]" 1
69 1 6 PRO HD3 1 6 PRO HG3 2.900 . 4.000 2.302 2.272 2.334 . 0 0 "[ . 1 ]" 1
70 1 6 PRO HD3 1 11 VAL HA 3.400 . 4.900 4.001 3.738 4.463 . 0 0 "[ . 1 ]" 1
71 1 6 PRO HD3 1 12 CYS H 3.500 . 5.000 3.014 2.436 3.741 . 0 0 "[ . 1 ]" 1
72 1 6 PRO HD3 1 12 CYS QB 3.100 . 4.300 2.256 1.764 2.662 0.136 4 0 "[ . 1 ]" 1
73 1 6 PRO HG2 1 12 CYS H 3.600 . 5.200 3.532 2.265 4.238 . 0 0 "[ . 1 ]" 1
74 1 6 PRO HG2 1 12 CYS HA 3.900 . 5.800 5.405 4.230 5.880 0.080 12 0 "[ . 1 ]" 1
75 1 6 PRO HG2 1 12 CYS QB 3.600 . 5.200 3.884 3.025 4.400 . 0 0 "[ . 1 ]" 1
76 1 6 PRO HG3 1 12 CYS H 3.800 . 5.600 2.218 1.944 2.588 0.056 11 0 "[ . 1 ]" 1
77 1 6 PRO HG3 1 12 CYS HA 3.500 . 5.100 4.063 2.966 4.711 . 0 0 "[ . 1 ]" 1
78 1 6 PRO HG3 1 12 CYS QB 3.900 . 5.800 3.044 2.759 3.268 . 0 0 "[ . 1 ]" 1
79 1 8 GLY H 1 8 GLY HA2 2.500 . 3.300 2.651 2.290 2.958 . 0 0 "[ . 1 ]" 1
80 1 8 GLY H 1 9 GLY H 2.900 . 4.000 2.672 1.876 4.078 0.078 12 0 "[ . 1 ]" 1
81 1 8 GLY H 1 10 GLY H 3.500 . 5.000 4.324 3.677 4.894 . 0 0 "[ . 1 ]" 1
82 1 8 GLY HA3 1 9 GLY H 2.900 . 3.900 3.448 3.189 3.560 . 0 0 "[ . 1 ]" 1
83 1 9 GLY H 1 9 GLY HA2 2.600 . 3.400 2.596 2.374 2.951 . 0 0 "[ . 1 ]" 1
84 1 9 GLY H 1 10 GLY H 2.600 . 3.500 2.360 1.814 3.265 . 0 0 "[ . 1 ]" 1
85 1 9 GLY HA2 1 10 GLY H 2.900 . 3.900 2.866 2.205 3.508 . 0 0 "[ . 1 ]" 1
86 1 9 GLY HA3 1 10 GLY H 2.800 . 3.800 3.369 2.269 3.552 . 0 0 "[ . 1 ]" 1
87 1 10 GLY H 1 10 GLY HA2 2.400 . 3.100 2.694 2.484 2.950 . 0 0 "[ . 1 ]" 1
88 1 10 GLY H 1 10 GLY HA3 2.500 . 3.300 2.836 2.475 2.956 . 0 0 "[ . 1 ]" 1
89 1 10 GLY H 1 11 VAL H 3.500 . 5.000 4.266 4.129 4.464 . 0 0 "[ . 1 ]" 1
90 1 10 GLY H 1 11 VAL HA 3.300 . 4.700 4.724 4.541 4.841 0.141 7 0 "[ . 1 ]" 1
91 1 10 GLY HA2 1 11 VAL H 2.300 . 3.000 2.431 2.221 2.934 . 0 0 "[ . 1 ]" 1
92 1 10 GLY HA2 1 11 VAL MG2 3.400 . 4.800 3.195 2.977 3.406 . 0 0 "[ . 1 ]" 1
93 1 10 GLY HA3 1 11 VAL H 2.400 . 3.100 2.720 2.274 2.933 . 0 0 "[ . 1 ]" 1
94 1 10 GLY HA3 1 11 VAL QG 3.300 . 4.700 4.047 3.668 4.243 . 0 0 "[ . 1 ]" 1
95 1 11 VAL H 1 11 VAL HA 2.800 . 3.800 2.949 2.943 2.955 . 0 0 "[ . 1 ]" 1
96 1 11 VAL H 1 11 VAL HB 2.600 . 3.500 2.842 2.725 2.947 . 0 0 "[ . 1 ]" 1
97 1 11 VAL H 1 11 VAL MG2 2.800 . 3.800 2.511 2.119 2.710 . 0 0 "[ . 1 ]" 1
98 1 11 VAL H 1 12 CYS H 3.300 . 4.600 4.452 4.396 4.493 . 0 0 "[ . 1 ]" 1
99 1 11 VAL H 1 12 CYS HA 3.600 . 5.200 5.184 5.060 5.244 0.044 3 0 "[ . 1 ]" 1
100 1 11 VAL H 1 14 LEU QB 3.700 . 5.400 2.489 2.074 2.905 . 0 0 "[ . 1 ]" 1
101 1 11 VAL HA 1 11 VAL HB 2.500 . 3.300 3.015 2.983 3.029 . 0 0 "[ . 1 ]" 1
102 1 11 VAL HA 1 11 VAL QG 2.100 . 2.700 2.098 2.003 2.185 . 0 0 "[ . 1 ]" 1
103 1 11 VAL HA 1 12 CYS H 2.100 . 2.700 2.488 2.309 2.687 . 0 0 "[ . 1 ]" 1
104 1 11 VAL HA 1 12 CYS QB 3.500 . 5.000 4.290 4.205 4.353 . 0 0 "[ . 1 ]" 1
105 1 11 VAL HA 1 14 LEU QB 4.000 . 6.000 4.107 3.887 4.260 . 0 0 "[ . 1 ]" 1
106 1 11 VAL HB 1 12 CYS H 2.900 . 4.000 3.272 2.821 3.629 . 0 0 "[ . 1 ]" 1
107 1 11 VAL HB 1 14 LEU QB 2.800 . 3.800 1.821 1.718 2.129 0.082 11 0 "[ . 1 ]" 1
108 1 11 VAL QG 1 12 CYS HA 3.500 . 5.000 4.030 3.974 4.151 . 0 0 "[ . 1 ]" 1
109 1 11 VAL MG1 1 12 CYS H 2.600 . 3.500 1.798 1.658 1.963 0.042 6 0 "[ . 1 ]" 1
110 1 11 VAL MG1 1 12 CYS QB 3.800 . 5.600 3.038 2.941 3.214 . 0 0 "[ . 1 ]" 1
111 1 12 CYS H 1 12 CYS HA 2.700 . 3.600 2.779 2.726 2.819 . 0 0 "[ . 1 ]" 1
112 1 12 CYS H 1 12 CYS QB 2.600 . 3.100 2.241 2.219 2.262 . 0 0 "[ . 1 ]" 1
113 1 12 CYS HA 1 12 CYS QB 2.400 . 3.100 2.354 2.330 2.385 . 0 0 "[ . 1 ]" 1
114 1 12 CYS QB 1 14 LEU HG 3.200 . 4.500 4.445 4.412 4.475 . 0 0 "[ . 1 ]" 1
115 1 13 ABA HA 1 14 LEU QD 3.300 . 4.600 3.524 3.313 3.715 . 0 0 "[ . 1 ]" 1
116 1 13 ABA HA 1 18 CYS HB2 3.400 . 4.900 4.134 3.719 4.340 . 0 0 "[ . 1 ]" 1
117 1 13 ABA HA 1 18 CYS HB3 3.100 . 4.300 4.438 4.280 4.565 0.265 13 0 "[ . 1 ]" 1
118 1 14 LEU H 1 14 LEU HA 2.800 . 3.700 2.943 2.934 2.948 . 0 0 "[ . 1 ]" 1
119 1 14 LEU H 1 14 LEU QB 2.800 . 3.800 2.638 2.557 2.736 . 0 0 "[ . 1 ]" 1
120 1 14 LEU H 1 14 LEU QD 2.900 . 4.000 3.254 3.128 3.440 . 0 0 "[ . 1 ]" 1
121 1 14 LEU H 1 14 LEU HG 3.500 2.500 4.500 2.688 2.473 2.923 0.027 4 0 "[ . 1 ]" 1
122 1 14 LEU H 1 17 GLU QG 3.900 . 5.800 4.323 3.383 5.880 0.080 11 0 "[ . 1 ]" 1
123 1 14 LEU HA 1 14 LEU QB 2.500 . 3.300 2.311 2.294 2.338 . 0 0 "[ . 1 ]" 1
124 1 14 LEU HA 1 14 LEU MD2 2.500 . 3.300 2.077 1.925 2.316 . 0 0 "[ . 1 ]" 1
125 1 14 LEU HA 1 15 ABA HG1 3.100 . 4.300 5.296 4.128 6.138 1.838 6 8 "[***-.+ * 1** ]" 1
126 1 14 LEU HA 1 18 CYS HB2 3.400 . 4.900 4.083 3.855 4.232 . 0 0 "[ . 1 ]" 1
127 1 14 LEU HA 1 18 CYS HB3 4.100 . 6.000 5.375 5.077 5.697 . 0 0 "[ . 1 ]" 1
128 1 14 LEU QB 1 14 LEU MD1 2.300 . 2.600 2.078 2.048 2.100 . 0 0 "[ . 1 ]" 1
129 1 14 LEU QB 1 14 LEU MD2 2.100 . 2.600 2.352 2.250 2.411 . 0 0 "[ . 1 ]" 1
130 1 14 LEU QB 1 15 ABA HG1 2.900 . 4.000 4.455 3.417 5.212 1.212 8 8 "[*** .* +-1** ]" 1
131 1 15 ABA HA 1 17 GLU H 3.500 . 5.000 3.371 3.240 3.467 . 0 0 "[ . 1 ]" 1
132 1 15 ABA HG1 1 20 TEE HA 3.500 . 5.100 5.612 4.124 6.366 1.266 10 9 "[ - ***** +* *]" 1
133 1 17 GLU H 1 17 GLU HA 2.700 . 3.600 2.900 2.872 2.927 . 0 0 "[ . 1 ]" 1
134 1 17 GLU H 1 17 GLU HB2 2.600 . 3.500 3.542 2.759 3.669 0.169 3 0 "[ . 1 ]" 1
135 1 17 GLU H 1 17 GLU HB3 2.900 . 4.000 2.792 2.492 3.660 . 0 0 "[ . 1 ]" 1
136 1 17 GLU H 1 17 GLU QG 2.600 . 3.500 2.492 1.760 3.187 . 0 0 "[ . 1 ]" 1
137 1 17 GLU H 1 18 CYS H 2.600 . 3.400 2.223 1.997 2.417 . 0 0 "[ . 1 ]" 1
138 1 17 GLU HA 1 17 GLU HB2 2.500 . 3.300 2.480 2.341 3.008 . 0 0 "[ . 1 ]" 1
139 1 17 GLU HA 1 17 GLU HB3 2.500 . 3.300 2.460 2.353 2.565 . 0 0 "[ . 1 ]" 1
140 1 17 GLU HA 1 18 CYS H 3.100 . 4.300 3.386 3.351 3.451 . 0 0 "[ . 1 ]" 1
141 1 17 GLU HB2 1 17 GLU QG 2.400 . 3.100 2.254 2.145 2.471 . 0 0 "[ . 1 ]" 1
142 1 17 GLU HB2 1 18 CYS H 3.600 . 5.200 4.028 2.952 4.274 . 0 0 "[ . 1 ]" 1
143 1 17 GLU HB3 1 18 CYS H 3.700 . 5.400 4.144 4.025 4.293 . 0 0 "[ . 1 ]" 1
144 1 17 GLU QG 1 18 CYS H 3.300 . 4.700 2.898 2.507 4.197 . 0 0 "[ . 1 ]" 1
145 1 18 CYS H 1 18 CYS HA 2.900 . 3.900 2.937 2.925 2.944 . 0 0 "[ . 1 ]" 1
146 1 18 CYS H 1 18 CYS HB2 2.600 . 3.500 2.572 2.521 2.720 . 0 0 "[ . 1 ]" 1
147 1 18 CYS H 1 18 CYS HB3 2.900 . 4.000 3.736 3.705 3.819 . 0 0 "[ . 1 ]" 1
148 1 18 CYS HA 1 18 CYS HB2 2.800 . 3.800 3.014 3.004 3.025 . 0 0 "[ . 1 ]" 1
149 1 18 CYS HA 1 18 CYS HB3 2.400 . 3.100 2.532 2.471 2.580 . 0 0 "[ . 1 ]" 1
150 1 18 CYS HA 1 19 ILE H 2.800 . 3.800 3.585 3.574 3.604 . 0 0 "[ . 1 ]" 1
151 1 18 CYS HA 1 19 ILE HA 3.600 . 5.200 4.515 4.491 4.534 . 0 0 "[ . 1 ]" 1
152 1 18 CYS HA 1 19 ILE HG13 4.200 . 6.000 4.911 4.405 6.264 0.264 1 0 "[ . 1 ]" 1
153 1 18 CYS HB2 1 19 ILE H 2.300 . 3.000 2.185 1.985 2.291 . 0 0 "[ . 1 ]" 1
154 1 18 CYS HB2 1 19 ILE HB 3.900 . 5.800 4.332 4.142 4.464 . 0 0 "[ . 1 ]" 1
155 1 18 CYS HB3 1 19 ILE H 2.400 . 3.100 3.009 2.836 3.155 0.055 9 0 "[ . 1 ]" 1
156 1 18 CYS HB3 1 19 ILE HB 4.100 . 6.000 4.706 4.592 4.839 . 0 0 "[ . 1 ]" 1
157 1 18 CYS HB3 1 19 ILE HG12 3.700 . 5.400 3.835 2.714 5.023 . 0 0 "[ . 1 ]" 1
158 1 18 CYS HB3 1 19 ILE HG13 3.400 . 4.800 3.261 2.532 4.554 . 0 0 "[ . 1 ]" 1
159 1 18 CYS HB3 1 19 ILE MG 4.200 . 6.000 5.312 5.121 5.496 . 0 0 "[ . 1 ]" 1
160 1 19 ILE H 1 19 ILE HA 2.400 . 3.100 2.946 2.939 2.952 . 0 0 "[ . 1 ]" 1
161 1 19 ILE H 1 19 ILE HB 2.500 . 3.300 2.684 2.633 2.748 . 0 0 "[ . 1 ]" 1
162 1 19 ILE H 1 19 ILE QG 2.900 . 3.900 2.643 2.370 3.288 . 0 0 "[ . 1 ]" 1
163 1 19 ILE HA 1 19 ILE HB 2.800 . 3.800 3.024 3.018 3.028 . 0 0 "[ . 1 ]" 1
164 1 19 ILE HA 1 19 ILE HG12 2.800 . 3.800 2.779 2.478 3.565 . 0 0 "[ . 1 ]" 1
165 1 19 ILE HA 1 19 ILE HG13 2.900 . 4.000 3.188 2.361 3.801 . 0 0 "[ . 1 ]" 1
166 1 19 ILE HA 1 20 TEE HA 3.600 . 5.200 4.511 4.188 5.118 . 0 0 "[ . 1 ]" 1
167 1 19 ILE MG 1 20 TEE HA 3.200 . 4.500 4.015 3.760 4.335 . 0 0 "[ . 1 ]" 1
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