NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
544564 |
2lix   |
17908 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lix
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 128
_Distance_constraint_stats_list.Viol_count 438
_Distance_constraint_stats_list.Viol_total 1647.209
_Distance_constraint_stats_list.Viol_max 0.774
_Distance_constraint_stats_list.Viol_rms 0.0973
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0322
_Distance_constraint_stats_list.Viol_average_violations_only 0.1880
_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 ALA 10.353 0.770 18 11 "[*** .-** * *. *+*2]"
1 2 CYS 17.591 0.770 18 14 "[***-.*** * * ** *+*2]"
1 3 VAL 1.381 0.325 12 0 "[ . 1 . 2]"
1 4 THR 3.850 0.774 12 1 "[ . 1 + . 2]"
1 5 HIS 4.906 0.484 6 0 "[ . 1 . 2]"
1 6 GLU 4.914 0.774 12 1 "[ . 1 + . 2]"
1 7 ASP 1.657 0.469 15 0 "[ . 1 . 2]"
1 8 CYS 5.963 0.515 12 1 "[ . 1 + . 2]"
1 9 THR 1.032 0.108 13 0 "[ . 1 . 2]"
1 10 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 LEU 12.883 0.515 12 1 "[ . 1 + . 2]"
1 12 CYS 3.995 0.373 1 0 "[ . 1 . 2]"
1 13 TYR 7.980 0.380 4 0 "[ . 1 . 2]"
1 14 ASP 11.925 0.454 8 0 "[ . 1 . 2]"
1 15 THR 5.568 0.538 18 1 "[ . 1 . + 2]"
1 16 ILE 10.435 0.496 6 0 "[ . 1 . 2]"
1 18 THR 6.817 0.766 20 4 "[ . *1 - *+]"
1 19 CYS 8.075 0.766 20 4 "[ . *1 - *+]"
1 20 VAL 0.311 0.145 2 0 "[ . 1 . 2]"
1 21 ASP 1.332 0.211 16 0 "[ . 1 . 2]"
1 22 GLY 3.861 0.675 15 3 "[ -. 1 * + 2]"
1 23 LYS 0.227 0.145 2 0 "[ . 1 . 2]"
1 24 CYS 6.838 0.388 18 0 "[ . 1 . 2]"
1 25 LYS 3.097 0.368 17 0 "[ . 1 . 2]"
1 26 CYS 8.223 0.440 1 0 "[ . 1 . 2]"
1 27 MET 6.168 0.440 1 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 ALA H1 1 1 ALA HA . . 3.520 2.391 2.344 2.426 . 0 0 "[ . 1 . 2]" 1
2 1 1 ALA H1 1 1 ALA MB . . 3.820 3.178 3.149 3.199 . 0 0 "[ . 1 . 2]" 1
3 1 1 ALA HA 1 2 CYS H . . 2.800 3.318 2.857 3.570 0.770 18 11 "[*** .-** * *. *+*2]" 1
4 1 1 ALA MB 1 2 CYS H . . 4.660 3.418 3.044 3.740 . 0 0 "[ . 1 . 2]" 1
5 1 1 ALA MB 1 22 GLY HA2 . . 6.390 4.324 3.820 4.756 . 0 0 "[ . 1 . 2]" 1
6 1 1 ALA MB 1 22 GLY HA3 . . 6.240 4.125 3.473 4.511 . 0 0 "[ . 1 . 2]" 1
7 1 2 CYS H 1 22 GLY HA2 . . 3.550 3.677 3.292 4.225 0.675 15 3 "[ -. 1 * + 2]" 1
8 1 2 CYS HA 1 3 VAL H . . 3.450 2.230 2.122 2.365 . 0 0 "[ . 1 . 2]" 1
9 1 2 CYS HA 1 7 ASP QB . . 5.040 2.887 2.284 3.261 . 0 0 "[ . 1 . 2]" 1
10 1 2 CYS QB 1 3 VAL H . . 3.550 3.361 2.691 3.748 0.198 11 0 "[ . 1 . 2]" 1
11 1 2 CYS QB 1 4 THR H . . 3.580 3.621 3.319 4.020 0.440 15 0 "[ . 1 . 2]" 1
12 1 2 CYS QB 1 7 ASP QB . . 3.270 3.191 2.733 3.739 0.469 15 0 "[ . 1 . 2]" 1
13 1 2 CYS QB 1 24 CYS HA . . 5.250 4.694 4.290 5.054 . 0 0 "[ . 1 . 2]" 1
14 1 3 VAL H 1 3 VAL HB . . 3.390 2.603 2.387 2.744 . 0 0 "[ . 1 . 2]" 1
15 1 3 VAL H 1 4 THR H . . 2.550 2.432 1.968 2.875 0.325 12 0 "[ . 1 . 2]" 1
16 1 3 VAL HA 1 4 THR H . . 3.730 3.549 3.512 3.601 . 0 0 "[ . 1 . 2]" 1
17 1 3 VAL HB 1 4 THR H . . 3.080 2.854 2.556 3.016 . 0 0 "[ . 1 . 2]" 1
18 1 4 THR H 1 4 THR HB . . 4.260 3.540 3.145 3.939 . 0 0 "[ . 1 . 2]" 1
19 1 4 THR H 1 7 ASP QB . . 3.520 2.384 2.060 3.006 . 0 0 "[ . 1 . 2]" 1
20 1 4 THR HB 1 5 HIS H . . 3.830 2.391 1.961 2.885 . 0 0 "[ . 1 . 2]" 1
21 1 4 THR HB 1 6 GLU H . . 3.170 2.604 2.208 3.944 0.774 12 1 "[ . 1 + . 2]" 1
22 1 5 HIS HA 1 5 HIS HB3 . . 3.020 2.414 2.330 2.537 . 0 0 "[ . 1 . 2]" 1
23 1 5 HIS HA 1 6 GLU H . . 3.790 3.565 3.517 3.608 . 0 0 "[ . 1 . 2]" 1
24 1 5 HIS HB2 1 6 GLU H . . 3.450 3.076 2.388 3.777 0.327 7 0 "[ . 1 . 2]" 1
25 1 5 HIS HB3 1 6 GLU H . . 3.830 3.874 3.350 4.092 0.262 8 0 "[ . 1 . 2]" 1
26 1 5 HIS HB3 1 18 THR HA . . 4.200 4.177 3.623 4.684 0.484 6 0 "[ . 1 . 2]" 1
27 1 6 GLU H 1 6 GLU HA . . 3.050 2.807 2.737 2.882 . 0 0 "[ . 1 . 2]" 1
28 1 6 GLU H 1 6 GLU QB . . 2.860 2.133 1.982 2.228 . 0 0 "[ . 1 . 2]" 1
29 1 6 GLU H 1 6 GLU HG2 . . 4.450 4.422 4.065 4.566 0.116 14 0 "[ . 1 . 2]" 1
30 1 6 GLU H 1 6 GLU HG3 . . 4.940 4.472 4.260 4.608 . 0 0 "[ . 1 . 2]" 1
31 1 6 GLU H 1 7 ASP H . . 3.140 2.829 2.584 2.961 . 0 0 "[ . 1 . 2]" 1
32 1 6 GLU HA 1 6 GLU HG2 . . 4.320 2.851 2.427 3.628 . 0 0 "[ . 1 . 2]" 1
33 1 6 GLU HA 1 7 ASP H . . 3.790 3.557 3.503 3.585 . 0 0 "[ . 1 . 2]" 1
34 1 6 GLU HA 1 8 CYS H . . 3.980 3.621 3.463 3.779 . 0 0 "[ . 1 . 2]" 1
35 1 6 GLU HA 1 9 THR H . . 3.920 3.552 3.163 3.873 . 0 0 "[ . 1 . 2]" 1
36 1 6 GLU QB 1 7 ASP H . . 3.860 2.821 2.508 3.232 . 0 0 "[ . 1 . 2]" 1
37 1 7 ASP H 1 7 ASP QB . . 2.960 2.445 1.990 2.575 . 0 0 "[ . 1 . 2]" 1
38 1 7 ASP H 1 8 CYS H . . 3.020 2.683 2.529 2.819 . 0 0 "[ . 1 . 2]" 1
39 1 7 ASP HA 1 8 CYS H . . 3.760 3.372 3.252 3.475 . 0 0 "[ . 1 . 2]" 1
40 1 8 CYS H 1 8 CYS HB2 . . 3.020 2.602 2.408 2.783 . 0 0 "[ . 1 . 2]" 1
41 1 8 CYS H 1 8 CYS HB3 . . 4.110 3.721 3.641 3.810 . 0 0 "[ . 1 . 2]" 1
42 1 8 CYS HA 1 8 CYS HB3 . . 2.960 2.428 2.368 2.508 . 0 0 "[ . 1 . 2]" 1
43 1 8 CYS HA 1 9 THR H . . 3.760 3.036 2.883 3.141 . 0 0 "[ . 1 . 2]" 1
44 1 8 CYS HA 1 11 LEU H . . 4.700 3.566 3.214 4.020 . 0 0 "[ . 1 . 2]" 1
45 1 8 CYS HA 1 11 LEU HG . . 4.570 4.337 3.343 5.085 0.515 12 1 "[ . 1 + . 2]" 1
46 1 8 CYS HB2 1 9 THR H . . 4.730 4.098 3.952 4.321 . 0 0 "[ . 1 . 2]" 1
47 1 8 CYS HB2 1 19 CYS QB . . 6.350 5.937 4.976 6.602 0.252 18 0 "[ . 1 . 2]" 1
48 1 8 CYS HB3 1 24 CYS HB2 . . 3.760 3.919 3.539 4.148 0.388 18 0 "[ . 1 . 2]" 1
49 1 9 THR H 1 9 THR HB . . 3.080 2.604 2.338 3.188 0.108 13 0 "[ . 1 . 2]" 1
50 1 9 THR HA 1 9 THR HB . . 2.990 3.036 2.991 3.075 0.085 20 0 "[ . 1 . 2]" 1
51 1 9 THR HB 1 10 LEU H . . 3.390 2.909 2.477 3.276 . 0 0 "[ . 1 . 2]" 1
52 1 10 LEU H 1 10 LEU HB2 . . 4.140 2.851 2.333 3.651 . 0 0 "[ . 1 . 2]" 1
53 1 10 LEU H 1 10 LEU HB3 . . 3.080 2.555 2.383 3.063 . 0 0 "[ . 1 . 2]" 1
54 1 10 LEU H 1 10 LEU HG . . 4.640 3.773 2.092 4.521 . 0 0 "[ . 1 . 2]" 1
55 1 10 LEU H 1 11 LEU H . . 3.210 2.677 2.505 2.855 . 0 0 "[ . 1 . 2]" 1
56 1 10 LEU HA 1 10 LEU HG . . 4.420 2.934 2.433 3.735 . 0 0 "[ . 1 . 2]" 1
57 1 11 LEU H 1 11 LEU HG . . 3.980 3.692 2.246 4.274 0.294 16 0 "[ . 1 . 2]" 1
58 1 11 LEU HA 1 11 LEU HG . . 4.330 3.539 2.415 3.795 . 0 0 "[ . 1 . 2]" 1
59 1 11 LEU HA 1 14 ASP H . . 4.110 4.417 4.242 4.564 0.454 8 0 "[ . 1 . 2]" 1
60 1 11 LEU HA 1 26 CYS HB3 . . 4.510 3.738 3.050 4.142 . 0 0 "[ . 1 . 2]" 1
61 1 11 LEU QB 1 14 ASP H . . 5.080 2.364 2.098 2.608 . 0 0 "[ . 1 . 2]" 1
62 1 11 LEU HG 1 14 ASP H . . 4.510 4.541 4.173 4.906 0.396 2 0 "[ . 1 . 2]" 1
63 1 12 CYS H 1 12 CYS HB3 . . 4.170 3.004 2.421 3.484 . 0 0 "[ . 1 . 2]" 1
64 1 12 CYS H 1 13 TYR QD . . 7.630 6.095 5.376 6.931 . 0 0 "[ . 1 . 2]" 1
65 1 12 CYS HA 1 12 CYS HB3 . . 3.140 2.338 2.236 2.427 . 0 0 "[ . 1 . 2]" 1
66 1 12 CYS HA 1 13 TYR QD . . 6.700 4.780 4.275 5.864 . 0 0 "[ . 1 . 2]" 1
67 1 12 CYS HB2 1 13 TYR H . . 3.420 2.816 2.211 3.498 0.078 6 0 "[ . 1 . 2]" 1
68 1 12 CYS HB2 1 13 TYR QD . . 6.080 3.708 2.602 5.307 . 0 0 "[ . 1 . 2]" 1
69 1 12 CYS HB3 1 13 TYR H . . 3.610 3.787 3.616 3.925 0.315 9 0 "[ . 1 . 2]" 1
70 1 12 CYS HB3 1 13 TYR QD . . 6.360 4.583 3.142 6.733 0.373 1 0 "[ . 1 . 2]" 1
71 1 13 TYR H 1 13 TYR HA . . 2.860 2.940 2.871 2.987 0.127 10 0 "[ . 1 . 2]" 1
72 1 13 TYR H 1 13 TYR HB2 . . 3.700 2.808 2.607 3.144 . 0 0 "[ . 1 . 2]" 1
73 1 13 TYR H 1 13 TYR HB3 . . 4.040 3.656 3.340 3.835 . 0 0 "[ . 1 . 2]" 1
74 1 13 TYR HA 1 13 TYR HB2 . . 3.020 2.967 2.736 3.056 0.036 10 0 "[ . 1 . 2]" 1
75 1 13 TYR HA 1 13 TYR HB3 . . 3.050 2.776 2.571 3.003 . 0 0 "[ . 1 . 2]" 1
76 1 13 TYR HB3 1 14 ASP QB . . 5.500 5.365 4.671 5.880 0.380 4 0 "[ . 1 . 2]" 1
77 1 14 ASP H 1 14 ASP QB . . 3.080 2.859 2.644 3.353 0.273 11 0 "[ . 1 . 2]" 1
78 1 14 ASP HA 1 15 THR H . . 3.240 2.831 2.290 3.175 . 0 0 "[ . 1 . 2]" 1
79 1 14 ASP HA 1 26 CYS HB3 . . 5.340 5.273 4.971 5.654 0.314 11 0 "[ . 1 . 2]" 1
80 1 14 ASP QB 1 19 CYS QB . . 6.380 4.944 3.472 5.508 . 0 0 "[ . 1 . 2]" 1
81 1 14 ASP QB 1 26 CYS HA . . 5.250 4.506 3.773 4.994 . 0 0 "[ . 1 . 2]" 1
82 1 15 THR H 1 15 THR HB . . 3.450 3.154 2.459 3.988 0.538 18 1 "[ . 1 . + 2]" 1
83 1 15 THR HA 1 16 ILE H . . 3.210 3.111 2.085 3.636 0.426 8 0 "[ . 1 . 2]" 1
84 1 16 ILE H 1 16 ILE HA . . 2.900 2.761 2.224 3.019 0.119 17 0 "[ . 1 . 2]" 1
85 1 16 ILE H 1 16 ILE HB . . 3.240 3.042 2.528 3.736 0.496 6 0 "[ . 1 . 2]" 1
86 1 16 ILE HB 1 19 CYS H . . 3.920 3.985 3.127 4.283 0.363 19 0 "[ . 1 . 2]" 1
87 1 18 THR HB 1 19 CYS H . . 2.680 2.851 2.162 3.446 0.766 20 4 "[ . *1 - *+]" 1
88 1 19 CYS HA 1 20 VAL H . . 3.270 2.414 2.309 2.553 . 0 0 "[ . 1 . 2]" 1
89 1 19 CYS QB 1 24 CYS HB3 . . 6.230 5.805 3.771 6.445 0.215 5 0 "[ . 1 . 2]" 1
90 1 20 VAL H 1 20 VAL HB . . 3.330 3.052 2.556 3.343 0.013 18 0 "[ . 1 . 2]" 1
91 1 20 VAL H 1 23 LYS H . . 3.390 3.145 2.930 3.535 0.145 2 0 "[ . 1 . 2]" 1
92 1 20 VAL HA 1 20 VAL HB . . 3.080 2.723 2.444 3.055 . 0 0 "[ . 1 . 2]" 1
93 1 20 VAL HA 1 21 ASP H . . 2.990 2.288 2.204 2.377 . 0 0 "[ . 1 . 2]" 1
94 1 20 VAL HB 1 21 ASP H . . 4.200 4.109 3.930 4.250 0.050 14 0 "[ . 1 . 2]" 1
95 1 21 ASP H 1 21 ASP HA . . 3.020 2.288 2.265 2.302 . 0 0 "[ . 1 . 2]" 1
96 1 21 ASP H 1 21 ASP HB2 . . 3.760 3.408 3.113 3.621 . 0 0 "[ . 1 . 2]" 1
97 1 21 ASP H 1 21 ASP HB3 . . 4.010 4.000 3.906 4.094 0.084 13 0 "[ . 1 . 2]" 1
98 1 21 ASP H 1 22 GLY H . . 3.300 2.940 2.820 3.106 . 0 0 "[ . 1 . 2]" 1
99 1 21 ASP HA 1 21 ASP HB3 . . 2.710 2.528 2.421 2.824 0.114 10 0 "[ . 1 . 2]" 1
100 1 21 ASP HA 1 22 GLY H . . 2.960 2.930 2.617 3.171 0.211 16 0 "[ . 1 . 2]" 1
101 1 22 GLY H 1 23 LYS H . . 2.800 2.673 2.515 2.799 . 0 0 "[ . 1 . 2]" 1
102 1 22 GLY HA2 1 23 LYS H . . 3.670 3.178 3.052 3.320 . 0 0 "[ . 1 . 2]" 1
103 1 22 GLY HA3 1 23 LYS H . . 3.730 3.482 3.371 3.566 . 0 0 "[ . 1 . 2]" 1
104 1 23 LYS H 1 23 LYS HA . . 3.110 2.981 2.955 2.991 . 0 0 "[ . 1 . 2]" 1
105 1 23 LYS HA 1 24 CYS H . . 2.430 2.145 2.084 2.209 . 0 0 "[ . 1 . 2]" 1
106 1 23 LYS QB 1 24 CYS H . . 4.330 3.573 2.965 3.944 . 0 0 "[ . 1 . 2]" 1
107 1 23 LYS QG 1 24 CYS H . . 6.380 3.395 2.696 4.406 . 0 0 "[ . 1 . 2]" 1
108 1 24 CYS H 1 24 CYS HB2 . . 2.680 2.170 2.015 2.554 . 0 0 "[ . 1 . 2]" 1
109 1 24 CYS H 1 24 CYS HB3 . . 3.240 3.303 3.003 3.589 0.349 14 0 "[ . 1 . 2]" 1
110 1 24 CYS HA 1 24 CYS HB3 . . 3.050 2.788 2.435 2.958 . 0 0 "[ . 1 . 2]" 1
111 1 24 CYS HA 1 25 LYS H . . 2.710 2.196 2.143 2.258 . 0 0 "[ . 1 . 2]" 1
112 1 24 CYS HB3 1 25 LYS H . . 3.700 3.519 2.897 3.969 0.269 1 0 "[ . 1 . 2]" 1
113 1 25 LYS H 1 25 LYS HB2 . . 3.580 3.029 2.523 3.920 0.340 16 0 "[ . 1 . 2]" 1
114 1 25 LYS H 1 25 LYS HB3 . . 3.610 3.228 2.709 3.767 0.157 20 0 "[ . 1 . 2]" 1
115 1 25 LYS HA 1 26 CYS H . . 2.650 2.194 2.057 2.365 . 0 0 "[ . 1 . 2]" 1
116 1 25 LYS HB2 1 26 CYS H . . 6.350 4.301 3.000 4.534 . 0 0 "[ . 1 . 2]" 1
117 1 25 LYS HB3 1 26 CYS H . . 3.980 3.819 3.103 4.348 0.368 17 0 "[ . 1 . 2]" 1
118 1 25 LYS QD 1 26 CYS H . . 6.380 4.579 2.481 5.781 . 0 0 "[ . 1 . 2]" 1
119 1 25 LYS QG 1 26 CYS H . . 6.880 3.185 2.110 4.361 . 0 0 "[ . 1 . 2]" 1
120 1 26 CYS H 1 26 CYS HB2 . . 3.080 2.912 2.742 3.252 0.172 2 0 "[ . 1 . 2]" 1
121 1 26 CYS H 1 26 CYS HB3 . . 3.860 2.293 2.126 2.436 . 0 0 "[ . 1 . 2]" 1
122 1 26 CYS HA 1 26 CYS HB3 . . 3.050 3.032 3.020 3.040 . 0 0 "[ . 1 . 2]" 1
123 1 26 CYS HA 1 27 MET H . . 2.830 2.184 2.099 2.260 . 0 0 "[ . 1 . 2]" 1
124 1 26 CYS HB3 1 27 MET H . . 3.950 4.217 4.097 4.390 0.440 1 0 "[ . 1 . 2]" 1
125 1 27 MET H 1 27 MET HA . . 2.800 2.617 2.223 2.903 0.103 5 0 "[ . 1 . 2]" 1
126 1 27 MET H 1 27 MET HB2 . . 3.480 2.878 2.227 3.606 0.126 1 0 "[ . 1 . 2]" 1
127 1 27 MET H 1 27 MET HB3 . . 3.980 3.346 2.392 3.948 . 0 0 "[ . 1 . 2]" 1
128 1 27 MET H 1 27 MET HG2 . . 4.850 4.025 2.054 4.989 0.139 17 0 "[ . 1 . 2]" 1
stop_
save_
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