NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
382512 |
1jjz   |
5114 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1jjz
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 298
_Distance_constraint_stats_list.Viol_count 685
_Distance_constraint_stats_list.Viol_total 991.771
_Distance_constraint_stats_list.Viol_max 0.254
_Distance_constraint_stats_list.Viol_rms 0.0301
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0083
_Distance_constraint_stats_list.Viol_average_violations_only 0.0724
_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 ASN 0.975 0.101 12 0 "[ . 1 . 2]"
1 2 GLY 1.638 0.109 15 0 "[ . 1 . 2]"
1 3 LEU 0.637 0.104 20 0 "[ . 1 . 2]"
1 4 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 VAL 0.644 0.068 9 0 "[ . 1 . 2]"
1 6 CYS 1.345 0.085 12 0 "[ . 1 . 2]"
1 7 GLY 1.095 0.068 9 0 "[ . 1 . 2]"
1 8 GLU 6.525 0.167 18 0 "[ . 1 . 2]"
1 9 THR 7.970 0.254 20 0 "[ . 1 . 2]"
1 10 CYS 13.300 0.254 20 0 "[ . 1 . 2]"
1 11 VAL 6.665 0.227 12 0 "[ . 1 . 2]"
1 12 GLY 1.656 0.122 6 0 "[ . 1 . 2]"
1 13 GLY 3.670 0.179 18 0 "[ . 1 . 2]"
1 14 THR 3.723 0.227 12 0 "[ . 1 . 2]"
1 15 CYS 5.380 0.228 7 0 "[ . 1 . 2]"
1 16 ASN 0.652 0.169 18 0 "[ . 1 . 2]"
1 17 THR 1.701 0.207 10 0 "[ . 1 . 2]"
1 18 PRO 0.667 0.079 15 0 "[ . 1 . 2]"
1 19 GLY 0.294 0.055 8 0 "[ . 1 . 2]"
1 20 CYS 5.235 0.186 8 0 "[ . 1 . 2]"
1 21 THR 1.664 0.144 16 0 "[ . 1 . 2]"
1 22 CYS 2.055 0.150 19 0 "[ . 1 . 2]"
1 23 SER 5.136 0.189 17 0 "[ . 1 . 2]"
1 24 TRP 2.964 0.189 17 0 "[ . 1 . 2]"
1 25 PRO 1.598 0.142 20 0 "[ . 1 . 2]"
1 26 VAL 3.116 0.148 11 0 "[ . 1 . 2]"
1 27 CYS 5.610 0.173 14 0 "[ . 1 . 2]"
1 28 THR 0.837 0.094 17 0 "[ . 1 . 2]"
1 29 ARG 2.124 0.144 16 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 ASN HA 1 2 GLY H . . 3.050 3.041 2.797 3.142 0.092 9 0 "[ . 1 . 2]" 1
2 1 1 ASN QB 1 2 GLY H . . 4.490 3.816 3.667 4.093 . 0 0 "[ . 1 . 2]" 1
3 1 1 ASN HB2 1 2 GLY H . . 4.630 4.285 3.972 4.596 . 0 0 "[ . 1 . 2]" 1
4 1 1 ASN HB3 1 2 GLY H . . 4.630 4.318 3.978 4.731 0.101 12 0 "[ . 1 . 2]" 1
5 1 1 ASN N 1 29 ARG C . . 1.370 1.370 1.311 1.380 0.010 8 0 "[ . 1 . 2]" 1
6 1 2 GLY H 1 3 LEU H . . 3.300 2.616 1.935 3.064 . 0 0 "[ . 1 . 2]" 1
7 1 2 GLY H 1 29 ARG HA . . 3.910 3.903 3.588 4.019 0.109 15 0 "[ . 1 . 2]" 1
8 1 3 LEU H 1 3 LEU HB2 . . 3.050 2.420 1.981 2.854 . 0 0 "[ . 1 . 2]" 1
9 1 3 LEU H 1 3 LEU HB3 . . 3.660 3.536 3.188 3.764 0.104 20 0 "[ . 1 . 2]" 1
10 1 3 LEU H 1 3 LEU MD1 . . 5.840 3.435 2.578 4.366 . 0 0 "[ . 1 . 2]" 1
11 1 3 LEU H 1 3 LEU HG . . 3.660 3.035 2.141 3.710 0.050 20 0 "[ . 1 . 2]" 1
12 1 3 LEU H 1 28 THR HB . . 3.950 3.256 1.925 3.884 . 0 0 "[ . 1 . 2]" 1
13 1 3 LEU H 1 29 ARG H . . 3.260 2.926 1.905 3.287 0.027 17 0 "[ . 1 . 2]" 1
14 1 3 LEU HA 1 3 LEU MD2 . . 3.900 2.478 2.012 3.077 . 0 0 "[ . 1 . 2]" 1
15 1 3 LEU HA 1 3 LEU HG . . 3.800 2.613 2.247 2.866 . 0 0 "[ . 1 . 2]" 1
16 1 3 LEU HA 1 4 PRO HD2 . . 3.660 2.386 2.206 2.857 . 0 0 "[ . 1 . 2]" 1
17 1 3 LEU HA 1 4 PRO HD3 . . 3.660 2.009 1.925 2.081 . 0 0 "[ . 1 . 2]" 1
18 1 3 LEU HB3 1 5 VAL MG1 . . 4.440 3.135 2.389 3.597 . 0 0 "[ . 1 . 2]" 1
19 1 3 LEU HB3 1 5 VAL MG2 . . 5.300 2.420 1.932 3.959 . 0 0 "[ . 1 . 2]" 1
20 1 3 LEU MD1 1 5 VAL H . . 7.030 5.422 4.868 5.797 . 0 0 "[ . 1 . 2]" 1
21 1 4 PRO HA 1 5 VAL H . . 2.720 2.476 2.340 2.618 . 0 0 "[ . 1 . 2]" 1
22 1 4 PRO HA 1 6 CYS H . . 3.550 3.196 3.076 3.305 . 0 0 "[ . 1 . 2]" 1
23 1 4 PRO QB 1 26 VAL MG1 . . 6.030 4.420 4.193 4.475 . 0 0 "[ . 1 . 2]" 1
24 1 4 PRO QB 1 26 VAL MG2 . . 6.100 4.288 3.064 4.506 . 0 0 "[ . 1 . 2]" 1
25 1 4 PRO HB2 1 26 VAL MG2 . . 6.240 4.799 3.344 5.097 . 0 0 "[ . 1 . 2]" 1
26 1 4 PRO HB3 1 26 VAL MG2 . . 6.240 4.835 3.557 5.139 . 0 0 "[ . 1 . 2]" 1
27 1 5 VAL H 1 5 VAL HB . . 4.130 3.801 3.726 3.888 . 0 0 "[ . 1 . 2]" 1
28 1 5 VAL H 1 5 VAL MG1 . . 4.760 3.124 2.738 3.349 . 0 0 "[ . 1 . 2]" 1
29 1 5 VAL H 1 5 VAL MG2 . . 3.680 2.139 1.936 2.433 . 0 0 "[ . 1 . 2]" 1
30 1 5 VAL H 1 6 CYS H . . 3.120 2.050 1.881 2.192 . 0 0 "[ . 1 . 2]" 1
31 1 5 VAL H 1 7 GLY H . . 4.490 4.501 4.167 4.558 0.068 9 0 "[ . 1 . 2]" 1
32 1 5 VAL H 1 29 ARG H . . 3.700 3.424 3.028 3.726 0.026 15 0 "[ . 1 . 2]" 1
33 1 5 VAL H 1 29 ARG QB . . 6.590 3.841 3.123 4.753 . 0 0 "[ . 1 . 2]" 1
34 1 5 VAL H 1 29 ARG QG . . 6.880 4.847 2.976 6.159 . 0 0 "[ . 1 . 2]" 1
35 1 5 VAL HA 1 5 VAL HB . . 2.870 2.485 2.397 2.579 . 0 0 "[ . 1 . 2]" 1
36 1 5 VAL HA 1 6 CYS H . . 3.480 3.081 3.007 3.175 . 0 0 "[ . 1 . 2]" 1
37 1 5 VAL HA 1 7 GLY H . . 4.020 3.622 3.037 4.034 0.014 14 0 "[ . 1 . 2]" 1
38 1 5 VAL HB 1 6 CYS H . . 4.600 4.501 4.447 4.564 . 0 0 "[ . 1 . 2]" 1
39 1 5 VAL MG1 1 6 CYS H . . 6.700 4.342 4.231 4.416 . 0 0 "[ . 1 . 2]" 1
40 1 5 VAL MG2 1 6 CYS H . . 5.340 3.415 3.212 3.581 . 0 0 "[ . 1 . 2]" 1
41 1 5 VAL MG2 1 29 ARG QD . . 6.570 3.189 1.927 4.825 . 0 0 "[ . 1 . 2]" 1
42 1 5 VAL MG2 1 29 ARG HE . . 5.980 4.115 2.432 4.964 . 0 0 "[ . 1 . 2]" 1
43 1 5 VAL MG2 1 29 ARG QG . . 7.580 3.652 1.979 5.040 . 0 0 "[ . 1 . 2]" 1
44 1 6 CYS CB 1 27 CYS CB . . 3.990 4.005 3.981 4.027 0.037 1 0 "[ . 1 . 2]" 1
45 1 6 CYS H 1 6 CYS HB2 . . 3.660 2.461 2.030 2.734 . 0 0 "[ . 1 . 2]" 1
46 1 6 CYS H 1 6 CYS QB . . 3.300 2.139 2.007 2.258 . 0 0 "[ . 1 . 2]" 1
47 1 6 CYS H 1 6 CYS HB3 . . 3.660 2.641 2.241 3.524 . 0 0 "[ . 1 . 2]" 1
48 1 6 CYS H 1 7 GLY H . . 2.870 2.701 2.550 2.857 . 0 0 "[ . 1 . 2]" 1
49 1 6 CYS H 1 8 GLU H . . 4.270 4.304 4.270 4.333 0.063 14 0 "[ . 1 . 2]" 1
50 1 6 CYS QB 1 7 GLY H . . 4.080 2.696 2.529 2.977 . 0 0 "[ . 1 . 2]" 1
51 1 6 CYS QB 1 8 GLU H . . 3.890 2.509 2.006 2.812 . 0 0 "[ . 1 . 2]" 1
52 1 6 CYS QB 1 26 VAL HA . . 6.230 5.398 5.142 5.506 . 0 0 "[ . 1 . 2]" 1
53 1 6 CYS QB 1 27 CYS HB3 . . 4.820 3.857 3.354 4.168 . 0 0 "[ . 1 . 2]" 1
54 1 6 CYS HB2 1 7 GLY H . . 4.380 3.721 2.675 4.157 . 0 0 "[ . 1 . 2]" 1
55 1 6 CYS HB2 1 8 GLU H . . 4.090 3.844 2.784 4.175 0.085 12 0 "[ . 1 . 2]" 1
56 1 6 CYS HB2 1 27 CYS HB2 . . 4.670 4.294 3.913 4.671 0.001 9 0 "[ . 1 . 2]" 1
57 1 6 CYS HB3 1 7 GLY H . . 4.380 2.857 2.635 3.504 . 0 0 "[ . 1 . 2]" 1
58 1 6 CYS HB3 1 8 GLU H . . 4.090 2.554 2.016 2.859 . 0 0 "[ . 1 . 2]" 1
59 1 6 CYS HB3 1 27 CYS HB2 . . 4.670 4.386 4.039 4.666 . 0 0 "[ . 1 . 2]" 1
60 1 6 CYS SG 1 27 CYS SG . . 2.100 2.013 1.977 2.110 0.010 9 0 "[ . 1 . 2]" 1
61 1 7 GLY H 1 7 GLY HA2 . . 2.900 2.325 2.285 2.365 . 0 0 "[ . 1 . 2]" 1
62 1 7 GLY H 1 7 GLY HA3 . . 2.900 2.926 2.897 2.945 0.045 7 0 "[ . 1 . 2]" 1
63 1 7 GLY H 1 8 GLU H . . 3.190 2.455 2.292 2.695 . 0 0 "[ . 1 . 2]" 1
64 1 8 GLU H 1 8 GLU HB2 . . 3.700 2.692 2.517 2.855 . 0 0 "[ . 1 . 2]" 1
65 1 8 GLU H 1 8 GLU HB3 . . 3.700 3.447 2.711 3.809 0.109 10 0 "[ . 1 . 2]" 1
66 1 8 GLU H 1 9 THR H . . 4.340 4.464 4.441 4.507 0.167 18 0 "[ . 1 . 2]" 1
67 1 8 GLU H 1 27 CYS H . . 4.630 4.226 3.914 4.548 . 0 0 "[ . 1 . 2]" 1
68 1 8 GLU H 1 27 CYS HB2 . . 6.000 5.787 5.524 6.022 0.022 20 0 "[ . 1 . 2]" 1
69 1 8 GLU H 1 27 CYS HB3 . . 5.100 4.884 4.126 5.191 0.091 2 0 "[ . 1 . 2]" 1
70 1 8 GLU HA 1 9 THR H . . 2.650 2.463 2.295 2.634 . 0 0 "[ . 1 . 2]" 1
71 1 8 GLU HA 1 17 THR MG . . 5.660 4.567 4.442 4.657 . 0 0 "[ . 1 . 2]" 1
72 1 8 GLU QB 1 9 THR H . . 3.670 2.804 2.560 3.234 . 0 0 "[ . 1 . 2]" 1
73 1 8 GLU QB 1 27 CYS HB2 . . 6.880 4.922 4.521 5.184 . 0 0 "[ . 1 . 2]" 1
74 1 8 GLU QB 1 27 CYS HB3 . . 5.130 3.908 3.281 4.175 . 0 0 "[ . 1 . 2]" 1
75 1 8 GLU HB2 1 9 THR H . . 3.840 3.898 3.740 3.995 0.155 20 0 "[ . 1 . 2]" 1
76 1 8 GLU HB2 1 27 CYS HB3 . . 5.530 4.695 3.358 5.567 0.037 4 0 "[ . 1 . 2]" 1
77 1 8 GLU HB3 1 9 THR H . . 3.840 2.880 2.595 3.437 . 0 0 "[ . 1 . 2]" 1
78 1 8 GLU HB3 1 27 CYS HB3 . . 5.530 4.604 3.488 5.546 0.016 10 0 "[ . 1 . 2]" 1
79 1 8 GLU QG 1 9 THR H . . 5.080 3.335 1.914 4.661 . 0 0 "[ . 1 . 2]" 1
80 1 8 GLU QG 1 27 CYS HB3 . . 6.410 5.570 4.297 5.828 . 0 0 "[ . 1 . 2]" 1
81 1 8 GLU HG2 1 9 THR H . . 5.390 4.171 2.548 5.179 . 0 0 "[ . 1 . 2]" 1
82 1 8 GLU HG3 1 9 THR H . . 5.390 3.675 1.923 5.437 0.047 16 0 "[ . 1 . 2]" 1
83 1 9 THR H 1 9 THR HB . . 3.950 2.891 2.771 3.123 . 0 0 "[ . 1 . 2]" 1
84 1 9 THR H 1 9 THR MG . . 4.690 3.771 3.579 3.876 . 0 0 "[ . 1 . 2]" 1
85 1 9 THR HA 1 10 CYS H . . 2.720 2.569 2.424 2.626 . 0 0 "[ . 1 . 2]" 1
86 1 9 THR HA 1 26 VAL HA . . 3.660 1.998 1.908 2.139 . 0 0 "[ . 1 . 2]" 1
87 1 9 THR HA 1 26 VAL MG1 . . 6.130 2.252 1.955 2.578 . 0 0 "[ . 1 . 2]" 1
88 1 9 THR HA 1 26 VAL MG2 . . 7.030 3.842 3.524 4.424 . 0 0 "[ . 1 . 2]" 1
89 1 9 THR HA 1 27 CYS H . . 3.050 2.501 2.392 2.685 . 0 0 "[ . 1 . 2]" 1
90 1 9 THR HB 1 10 CYS H . . 2.800 3.004 2.951 3.054 0.254 20 0 "[ . 1 . 2]" 1
91 1 9 THR HB 1 11 VAL H . . 3.660 3.527 2.889 3.668 0.008 16 0 "[ . 1 . 2]" 1
92 1 9 THR HB 1 11 VAL MG1 . . 6.490 5.423 4.846 5.504 . 0 0 "[ . 1 . 2]" 1
93 1 9 THR HB 1 11 VAL MG2 . . 5.190 2.799 2.243 2.898 . 0 0 "[ . 1 . 2]" 1
94 1 9 THR HB 1 25 PRO QB . . 6.700 5.518 5.155 5.677 . 0 0 "[ . 1 . 2]" 1
95 1 9 THR HB 1 26 VAL MG2 . . 7.030 5.008 4.620 5.792 . 0 0 "[ . 1 . 2]" 1
96 1 9 THR HB 1 27 CYS H . . 6.000 5.492 5.395 5.596 . 0 0 "[ . 1 . 2]" 1
97 1 9 THR MG 1 10 CYS H . . 5.340 2.178 2.026 2.816 . 0 0 "[ . 1 . 2]" 1
98 1 9 THR MG 1 24 TRP HE3 . . 6.810 5.551 5.494 5.628 . 0 0 "[ . 1 . 2]" 1
99 1 9 THR MG 1 24 TRP HH2 . . 6.960 5.809 5.719 5.834 . 0 0 "[ . 1 . 2]" 1
100 1 9 THR MG 1 24 TRP HZ3 . . 7.030 5.755 5.663 5.852 . 0 0 "[ . 1 . 2]" 1
101 1 9 THR MG 1 26 VAL HA . . 5.010 1.943 1.902 1.972 . 0 0 "[ . 1 . 2]" 1
102 1 9 THR MG 1 27 CYS H . . 6.240 3.764 3.703 3.821 . 0 0 "[ . 1 . 2]" 1
103 1 10 CYS CB 1 22 CYS CB . . 3.990 3.754 3.708 3.936 . 0 0 "[ . 1 . 2]" 1
104 1 10 CYS H 1 10 CYS HB2 . . 4.130 3.918 3.707 3.973 . 0 0 "[ . 1 . 2]" 1
105 1 10 CYS H 1 10 CYS QB . . 3.910 3.254 3.183 3.316 . 0 0 "[ . 1 . 2]" 1
106 1 10 CYS H 1 10 CYS HB3 . . 4.130 3.479 3.356 3.601 . 0 0 "[ . 1 . 2]" 1
107 1 10 CYS H 1 11 VAL H . . 3.370 3.005 2.826 3.158 . 0 0 "[ . 1 . 2]" 1
108 1 10 CYS H 1 11 VAL MG2 . . 6.310 2.990 2.882 3.149 . 0 0 "[ . 1 . 2]" 1
109 1 10 CYS H 1 25 PRO HA . . 4.240 4.309 4.265 4.382 0.142 20 0 "[ . 1 . 2]" 1
110 1 10 CYS H 1 25 PRO HB2 . . 6.000 4.908 4.774 5.135 . 0 0 "[ . 1 . 2]" 1
111 1 10 CYS H 1 25 PRO HB3 . . 6.000 5.735 5.657 5.847 . 0 0 "[ . 1 . 2]" 1
112 1 10 CYS H 1 26 VAL HA . . 3.190 3.096 2.921 3.226 0.036 6 0 "[ . 1 . 2]" 1
113 1 10 CYS H 1 27 CYS H . . 4.060 4.174 4.129 4.209 0.149 12 0 "[ . 1 . 2]" 1
114 1 10 CYS HA 1 11 VAL H . . 2.900 2.515 2.451 2.693 . 0 0 "[ . 1 . 2]" 1
115 1 10 CYS HA 1 12 GLY H . . 3.980 3.124 3.027 3.187 . 0 0 "[ . 1 . 2]" 1
116 1 10 CYS HA 1 13 GLY H . . 4.160 3.287 3.114 3.483 . 0 0 "[ . 1 . 2]" 1
117 1 10 CYS HA 1 14 THR H . . 4.340 2.990 2.675 3.220 . 0 0 "[ . 1 . 2]" 1
118 1 10 CYS QB 1 11 VAL H . . 4.290 4.005 3.958 4.058 . 0 0 "[ . 1 . 2]" 1
119 1 10 CYS QB 1 13 GLY H . . 3.860 2.703 2.648 2.840 . 0 0 "[ . 1 . 2]" 1
120 1 10 CYS QB 1 14 THR H . . 3.840 2.493 2.297 2.821 . 0 0 "[ . 1 . 2]" 1
121 1 10 CYS QB 1 15 CYS HA . . 6.590 2.064 1.925 2.592 . 0 0 "[ . 1 . 2]" 1
122 1 10 CYS QB 1 22 CYS HA . . 6.880 3.601 3.254 3.938 . 0 0 "[ . 1 . 2]" 1
123 1 10 CYS QB 1 22 CYS HB2 . . 5.540 2.853 2.745 3.170 . 0 0 "[ . 1 . 2]" 1
124 1 10 CYS QB 1 24 TRP HD1 . . 6.800 3.908 3.471 4.077 . 0 0 "[ . 1 . 2]" 1
125 1 10 CYS HB2 1 11 VAL H . . 4.520 4.354 4.286 4.437 . 0 0 "[ . 1 . 2]" 1
126 1 10 CYS HB2 1 13 GLY H . . 4.160 2.733 2.675 2.884 . 0 0 "[ . 1 . 2]" 1
127 1 10 CYS HB2 1 14 THR H . . 4.160 2.542 2.379 2.891 . 0 0 "[ . 1 . 2]" 1
128 1 10 CYS HB3 1 11 VAL H . . 4.520 4.676 4.635 4.702 0.182 4 0 "[ . 1 . 2]" 1
129 1 10 CYS HB3 1 13 GLY H . . 4.160 4.271 4.218 4.339 0.179 18 0 "[ . 1 . 2]" 1
130 1 10 CYS HB3 1 14 THR H . . 4.160 3.627 3.032 3.922 . 0 0 "[ . 1 . 2]" 1
131 1 10 CYS SG 1 22 CYS SG . . 2.100 2.107 2.105 2.111 0.011 6 0 "[ . 1 . 2]" 1
132 1 11 VAL H 1 11 VAL HB . . 2.870 2.631 2.593 2.719 . 0 0 "[ . 1 . 2]" 1
133 1 11 VAL H 1 11 VAL MG2 . . 4.080 1.993 1.857 2.070 . 0 0 "[ . 1 . 2]" 1
134 1 11 VAL H 1 12 GLY H . . 3.230 2.418 2.330 2.544 . 0 0 "[ . 1 . 2]" 1
135 1 11 VAL H 1 13 GLY H . . 4.340 3.743 3.644 3.915 . 0 0 "[ . 1 . 2]" 1
136 1 11 VAL H 1 14 THR H . . 4.420 4.523 4.463 4.647 0.227 12 0 "[ . 1 . 2]" 1
137 1 11 VAL HA 1 24 TRP HD1 . . 4.380 4.070 4.033 4.123 . 0 0 "[ . 1 . 2]" 1
138 1 11 VAL HA 1 24 TRP HE1 . . 2.870 2.197 1.985 2.272 . 0 0 "[ . 1 . 2]" 1
139 1 11 VAL HA 1 24 TRP HZ2 . . 4.880 2.330 2.147 2.401 . 0 0 "[ . 1 . 2]" 1
140 1 11 VAL HA 1 25 PRO QB . . 6.880 4.709 4.608 5.071 . 0 0 "[ . 1 . 2]" 1
141 1 11 VAL HB 1 12 GLY H . . 3.550 3.157 3.100 3.220 . 0 0 "[ . 1 . 2]" 1
142 1 11 VAL HB 1 13 GLY H . . 4.920 4.993 4.964 5.022 0.102 10 0 "[ . 1 . 2]" 1
143 1 11 VAL HB 1 24 TRP HE1 . . 6.000 4.667 4.603 4.757 . 0 0 "[ . 1 . 2]" 1
144 1 11 VAL MG1 1 12 GLY H . . 5.590 4.127 4.103 4.200 . 0 0 "[ . 1 . 2]" 1
145 1 11 VAL MG1 1 13 GLY H . . 7.030 5.100 4.979 5.190 . 0 0 "[ . 1 . 2]" 1
146 1 11 VAL MG1 1 24 TRP HD1 . . 6.630 5.484 5.445 5.537 . 0 0 "[ . 1 . 2]" 1
147 1 11 VAL MG1 1 24 TRP HE1 . . 5.260 3.519 3.471 3.571 . 0 0 "[ . 1 . 2]" 1
148 1 11 VAL MG1 1 24 TRP HE3 . . 6.560 5.296 5.263 5.372 . 0 0 "[ . 1 . 2]" 1
149 1 11 VAL MG1 1 24 TRP HH2 . . 6.130 2.532 2.507 2.568 . 0 0 "[ . 1 . 2]" 1
150 1 11 VAL MG1 1 24 TRP HZ2 . . 4.690 1.761 1.751 1.775 . 0 0 "[ . 1 . 2]" 1
151 1 11 VAL MG1 1 24 TRP HZ3 . . 6.560 4.278 4.245 4.341 . 0 0 "[ . 1 . 2]" 1
152 1 11 VAL MG1 1 25 PRO QB . . 7.900 4.207 4.070 4.339 . 0 0 "[ . 1 . 2]" 1
153 1 11 VAL MG2 1 12 GLY H . . 5.910 3.755 3.704 3.818 . 0 0 "[ . 1 . 2]" 1
154 1 11 VAL MG2 1 13 GLY H . . 7.030 4.920 4.885 4.957 . 0 0 "[ . 1 . 2]" 1
155 1 11 VAL MG2 1 24 TRP HD1 . . 6.990 5.569 5.363 5.644 . 0 0 "[ . 1 . 2]" 1
156 1 11 VAL MG2 1 24 TRP HE1 . . 6.020 4.372 4.150 4.436 . 0 0 "[ . 1 . 2]" 1
157 1 11 VAL MG2 1 24 TRP HE3 . . 7.030 5.673 5.541 5.719 . 0 0 "[ . 1 . 2]" 1
158 1 11 VAL MG2 1 24 TRP HH2 . . 6.420 4.241 4.071 4.350 . 0 0 "[ . 1 . 2]" 1
159 1 11 VAL MG2 1 24 TRP HZ2 . . 5.700 3.715 3.567 3.758 . 0 0 "[ . 1 . 2]" 1
160 1 11 VAL MG2 1 24 TRP HZ3 . . 6.700 5.209 5.020 5.306 . 0 0 "[ . 1 . 2]" 1
161 1 11 VAL MG2 1 25 PRO HB2 . . 5.770 4.061 3.964 4.149 . 0 0 "[ . 1 . 2]" 1
162 1 11 VAL MG2 1 25 PRO QB . . 5.210 3.774 3.690 3.841 . 0 0 "[ . 1 . 2]" 1
163 1 11 VAL MG2 1 25 PRO HB3 . . 5.770 4.483 4.351 4.532 . 0 0 "[ . 1 . 2]" 1
164 1 12 GLY H 1 12 GLY HA3 . . 2.760 2.345 2.302 2.387 . 0 0 "[ . 1 . 2]" 1
165 1 12 GLY H 1 13 GLY H . . 3.160 2.200 2.073 2.327 . 0 0 "[ . 1 . 2]" 1
166 1 12 GLY H 1 14 THR H . . 4.420 3.121 2.994 3.305 . 0 0 "[ . 1 . 2]" 1
167 1 12 GLY HA2 1 14 THR H . . 4.700 4.783 4.756 4.822 0.122 6 0 "[ . 1 . 2]" 1
168 1 12 GLY HA3 1 13 GLY H . . 3.480 3.265 3.221 3.325 . 0 0 "[ . 1 . 2]" 1
169 1 12 GLY HA3 1 14 THR H . . 4.450 3.814 3.752 3.947 . 0 0 "[ . 1 . 2]" 1
170 1 13 GLY H 1 13 GLY HA2 . . 2.900 2.335 2.313 2.382 . 0 0 "[ . 1 . 2]" 1
171 1 13 GLY H 1 14 THR H . . 3.190 2.155 2.029 2.223 . 0 0 "[ . 1 . 2]" 1
172 1 13 GLY H 1 24 TRP HD1 . . 5.240 3.934 3.709 4.149 . 0 0 "[ . 1 . 2]" 1
173 1 13 GLY H 1 24 TRP HE1 . . 5.750 3.251 3.096 3.460 . 0 0 "[ . 1 . 2]" 1
174 1 13 GLY HA2 1 24 TRP HD1 . . 3.800 3.263 2.971 3.636 . 0 0 "[ . 1 . 2]" 1
175 1 13 GLY HA3 1 24 TRP HD1 . . 5.280 4.622 4.239 5.287 0.007 6 0 "[ . 1 . 2]" 1
176 1 14 THR H 1 14 THR HB . . 3.440 2.907 2.511 3.398 . 0 0 "[ . 1 . 2]" 1
177 1 14 THR H 1 15 CYS H . . 4.340 3.737 3.480 4.080 . 0 0 "[ . 1 . 2]" 1
178 1 14 THR HA 1 15 CYS H . . 3.190 2.250 2.151 2.429 . 0 0 "[ . 1 . 2]" 1
179 1 14 THR MG 1 15 CYS H . . 5.010 3.841 3.353 4.195 . 0 0 "[ . 1 . 2]" 1
180 1 14 THR MG 1 16 ASN HD22 . . 7.030 4.617 3.578 5.534 . 0 0 "[ . 1 . 2]" 1
181 1 15 CYS CB 1 20 CYS CB . . 3.990 3.976 3.849 4.026 0.036 17 0 "[ . 1 . 2]" 1
182 1 15 CYS H 1 15 CYS HA . . 2.540 2.709 2.655 2.768 0.228 7 0 "[ . 1 . 2]" 1
183 1 15 CYS H 1 15 CYS HB2 . . 3.700 3.219 2.103 3.569 . 0 0 "[ . 1 . 2]" 1
184 1 15 CYS H 1 15 CYS QB . . 3.310 2.480 2.059 2.723 . 0 0 "[ . 1 . 2]" 1
185 1 15 CYS H 1 15 CYS HB3 . . 3.700 2.737 2.469 3.526 . 0 0 "[ . 1 . 2]" 1
186 1 15 CYS H 1 22 CYS H . . 4.420 4.510 4.444 4.570 0.150 19 0 "[ . 1 . 2]" 1
187 1 15 CYS H 1 22 CYS HB2 . . 5.930 2.752 2.578 3.090 . 0 0 "[ . 1 . 2]" 1
188 1 15 CYS QB 1 16 ASN H . . 4.720 3.193 2.395 3.677 . 0 0 "[ . 1 . 2]" 1
189 1 15 CYS QB 1 17 THR H . . 4.610 2.552 2.089 2.957 . 0 0 "[ . 1 . 2]" 1
190 1 15 CYS QB 1 20 CYS HB2 . . 5.580 3.533 3.235 4.101 . 0 0 "[ . 1 . 2]" 1
191 1 15 CYS QB 1 20 CYS HB3 . . 4.460 3.485 2.937 3.659 . 0 0 "[ . 1 . 2]" 1
192 1 15 CYS HB2 1 20 CYS HB3 . . 4.700 3.812 3.100 4.630 . 0 0 "[ . 1 . 2]" 1
193 1 15 CYS HB3 1 20 CYS HB3 . . 4.700 4.271 3.532 4.722 0.022 15 0 "[ . 1 . 2]" 1
194 1 15 CYS SG 1 20 CYS SG . . 2.100 2.006 1.988 2.098 . 0 0 "[ . 1 . 2]" 1
195 1 16 ASN H 1 16 ASN HA . . 2.720 2.353 2.168 2.889 0.169 18 0 "[ . 1 . 2]" 1
196 1 16 ASN H 1 16 ASN HD21 . . 6.000 4.642 2.747 5.790 . 0 0 "[ . 1 . 2]" 1
197 1 16 ASN H 1 17 THR H . . 3.080 2.534 2.276 2.658 . 0 0 "[ . 1 . 2]" 1
198 1 16 ASN HA 1 17 THR H . . 3.590 3.287 3.091 3.345 . 0 0 "[ . 1 . 2]" 1
199 1 17 THR H 1 17 THR HB . . 2.900 2.964 2.819 3.107 0.207 10 0 "[ . 1 . 2]" 1
200 1 17 THR H 1 20 CYS HB3 . . 4.200 3.867 3.517 4.200 . 0 0 "[ . 1 . 2]" 1
201 1 17 THR HA 1 18 PRO HD2 . . 3.730 2.585 2.532 2.649 . 0 0 "[ . 1 . 2]" 1
202 1 17 THR HA 1 18 PRO HG2 . . 6.000 4.533 4.496 4.578 . 0 0 "[ . 1 . 2]" 1
203 1 17 THR HA 1 18 PRO HG3 . . 6.000 4.192 4.176 4.214 . 0 0 "[ . 1 . 2]" 1
204 1 17 THR HB 1 20 CYS HB2 . . 5.640 4.377 2.445 5.655 0.015 8 0 "[ . 1 . 2]" 1
205 1 17 THR MG 1 18 PRO HD2 . . 4.440 3.039 1.793 3.801 . 0 0 "[ . 1 . 2]" 1
206 1 17 THR MG 1 18 PRO HD3 . . 5.190 3.666 2.373 4.379 . 0 0 "[ . 1 . 2]" 1
207 1 17 THR MG 1 18 PRO HG2 . . 7.030 4.712 3.612 5.425 . 0 0 "[ . 1 . 2]" 1
208 1 17 THR MG 1 18 PRO HG3 . . 7.030 5.176 4.016 5.876 . 0 0 "[ . 1 . 2]" 1
209 1 17 THR MG 1 19 GLY H . . 7.030 5.610 5.327 5.883 . 0 0 "[ . 1 . 2]" 1
210 1 17 THR MG 1 20 CYS H . . 6.450 4.533 3.972 5.293 . 0 0 "[ . 1 . 2]" 1
211 1 18 PRO HA 1 19 GLY H . . 2.540 2.419 2.204 2.595 0.055 8 0 "[ . 1 . 2]" 1
212 1 18 PRO HA 1 20 CYS H . . 3.770 3.598 3.157 3.849 0.079 15 0 "[ . 1 . 2]" 1
213 1 18 PRO HB2 1 19 GLY H . . 4.160 2.796 2.338 3.407 . 0 0 "[ . 1 . 2]" 1
214 1 18 PRO HB3 1 19 GLY H . . 3.770 3.463 3.231 3.801 0.031 15 0 "[ . 1 . 2]" 1
215 1 19 GLY H 1 20 CYS H . . 3.120 3.033 2.906 3.150 0.030 13 0 "[ . 1 . 2]" 1
216 1 20 CYS H 1 20 CYS HB2 . . 3.590 3.700 3.612 3.776 0.186 8 0 "[ . 1 . 2]" 1
217 1 20 CYS H 1 20 CYS HB3 . . 3.010 2.549 2.419 2.681 . 0 0 "[ . 1 . 2]" 1
218 1 20 CYS H 1 21 THR H . . 4.450 4.467 4.408 4.518 0.068 20 0 "[ . 1 . 2]" 1
219 1 20 CYS HA 1 21 THR H . . 2.620 2.553 2.361 2.671 0.051 3 0 "[ . 1 . 2]" 1
220 1 20 CYS HA 1 28 THR H . . 4.490 4.463 4.238 4.547 0.057 12 0 "[ . 1 . 2]" 1
221 1 20 CYS HA 1 29 ARG HA . . 4.520 2.984 2.382 3.757 . 0 0 "[ . 1 . 2]" 1
222 1 20 CYS HA 1 29 ARG QB . . 6.260 4.593 3.532 5.530 . 0 0 "[ . 1 . 2]" 1
223 1 20 CYS HB2 1 21 THR H . . 3.520 2.923 2.699 3.334 . 0 0 "[ . 1 . 2]" 1
224 1 20 CYS HB2 1 27 CYS HA . . 5.930 5.387 5.133 5.514 . 0 0 "[ . 1 . 2]" 1
225 1 20 CYS HB2 1 27 CYS HB2 . . 3.410 3.415 2.901 3.583 0.173 14 0 "[ . 1 . 2]" 1
226 1 20 CYS HB2 1 27 CYS HB3 . . 4.490 4.260 4.016 4.521 0.031 8 0 "[ . 1 . 2]" 1
227 1 20 CYS HB2 1 28 THR H . . 5.500 4.228 3.899 4.499 . 0 0 "[ . 1 . 2]" 1
228 1 20 CYS HB3 1 21 THR H . . 4.240 4.025 3.873 4.296 0.056 16 0 "[ . 1 . 2]" 1
229 1 21 THR H 1 21 THR HB . . 3.520 2.692 2.389 3.120 . 0 0 "[ . 1 . 2]" 1
230 1 21 THR H 1 22 CYS H . . 4.450 3.357 3.095 3.715 . 0 0 "[ . 1 . 2]" 1
231 1 21 THR H 1 27 CYS HA . . 4.450 4.207 4.012 4.489 0.039 13 0 "[ . 1 . 2]" 1
232 1 21 THR H 1 28 THR H . . 3.300 2.253 2.132 2.383 . 0 0 "[ . 1 . 2]" 1
233 1 21 THR H 1 29 ARG HA . . 3.770 3.772 3.305 3.914 0.144 16 0 "[ . 1 . 2]" 1
234 1 21 THR HA 1 22 CYS H . . 2.540 2.431 2.255 2.557 0.017 20 0 "[ . 1 . 2]" 1
235 1 21 THR MG 1 22 CYS H . . 4.800 3.897 3.752 4.088 . 0 0 "[ . 1 . 2]" 1
236 1 21 THR MG 1 28 THR H . . 7.030 3.166 2.126 3.650 . 0 0 "[ . 1 . 2]" 1
237 1 21 THR MG 1 29 ARG HA . . 5.950 4.734 3.570 5.077 . 0 0 "[ . 1 . 2]" 1
238 1 22 CYS H 1 22 CYS HB2 . . 3.300 2.447 2.301 2.550 . 0 0 "[ . 1 . 2]" 1
239 1 22 CYS H 1 22 CYS HB3 . . 2.900 2.574 2.439 2.727 . 0 0 "[ . 1 . 2]" 1
240 1 22 CYS HA 1 23 SER H . . 2.620 2.221 2.220 2.228 . 0 0 "[ . 1 . 2]" 1
241 1 22 CYS HA 1 27 CYS HA . . 5.350 2.051 1.926 2.555 . 0 0 "[ . 1 . 2]" 1
242 1 22 CYS HA 1 28 THR H . . 3.910 3.553 3.292 4.004 0.094 17 0 "[ . 1 . 2]" 1
243 1 22 CYS HB2 1 27 CYS HA . . 6.000 4.385 4.234 4.990 . 0 0 "[ . 1 . 2]" 1
244 1 23 SER H 1 24 TRP H . . 4.240 1.810 1.767 1.861 . 0 0 "[ . 1 . 2]" 1
245 1 23 SER H 1 26 VAL H . . 4.670 4.790 4.717 4.818 0.148 11 0 "[ . 1 . 2]" 1
246 1 23 SER H 1 27 CYS HA . . 3.520 1.887 1.832 1.936 . 0 0 "[ . 1 . 2]" 1
247 1 23 SER H 1 28 THR H . . 4.020 3.768 3.535 3.933 . 0 0 "[ . 1 . 2]" 1
248 1 23 SER H 1 28 THR MG . . 5.840 3.801 3.137 4.683 . 0 0 "[ . 1 . 2]" 1
249 1 23 SER HA 1 24 TRP H . . 3.300 3.437 3.380 3.489 0.189 17 0 "[ . 1 . 2]" 1
250 1 23 SER QB 1 28 THR H . . 6.880 3.766 3.374 4.198 . 0 0 "[ . 1 . 2]" 1
251 1 24 TRP H 1 24 TRP QB . . 3.820 2.988 2.982 2.993 . 0 0 "[ . 1 . 2]" 1
252 1 24 TRP H 1 25 PRO HA . . 4.200 4.080 4.047 4.115 . 0 0 "[ . 1 . 2]" 1
253 1 24 TRP HA 1 24 TRP HD1 . . 3.880 3.610 3.551 3.672 . 0 0 "[ . 1 . 2]" 1
254 1 24 TRP HA 1 24 TRP HE1 . . 6.000 5.072 5.042 5.101 . 0 0 "[ . 1 . 2]" 1
255 1 24 TRP HA 1 25 PRO HA . . 2.540 1.895 1.867 1.924 . 0 0 "[ . 1 . 2]" 1
256 1 24 TRP HA 1 25 PRO QB . . 5.320 3.750 3.733 3.767 . 0 0 "[ . 1 . 2]" 1
257 1 24 TRP HA 1 26 VAL H . . 3.370 3.184 3.084 3.267 . 0 0 "[ . 1 . 2]" 1
258 1 24 TRP HD1 1 25 PRO HA . . 4.920 4.414 4.345 4.478 . 0 0 "[ . 1 . 2]" 1
259 1 24 TRP HE1 1 25 PRO HA . . 5.780 4.950 4.878 4.997 . 0 0 "[ . 1 . 2]" 1
260 1 24 TRP HE1 1 25 PRO QB . . 6.880 5.757 5.662 5.811 . 0 0 "[ . 1 . 2]" 1
261 1 24 TRP HE3 1 25 PRO HA . . 5.960 2.273 2.235 2.300 . 0 0 "[ . 1 . 2]" 1
262 1 24 TRP HE3 1 25 PRO QB . . 6.840 2.441 2.408 2.461 . 0 0 "[ . 1 . 2]" 1
263 1 24 TRP HE3 1 25 PRO QG . . 6.880 3.425 3.391 3.482 . 0 0 "[ . 1 . 2]" 1
264 1 24 TRP HH2 1 25 PRO HB2 . . 6.000 5.088 5.006 5.126 . 0 0 "[ . 1 . 2]" 1
265 1 24 TRP HH2 1 25 PRO HB3 . . 6.000 3.887 3.813 3.992 . 0 0 "[ . 1 . 2]" 1
266 1 24 TRP HH2 1 25 PRO QG . . 6.840 5.442 5.358 5.576 . 0 0 "[ . 1 . 2]" 1
267 1 24 TRP HZ2 1 25 PRO HB2 . . 6.000 5.998 5.879 6.051 0.051 11 0 "[ . 1 . 2]" 1
268 1 24 TRP HZ2 1 25 PRO HB3 . . 6.000 5.107 5.005 5.190 . 0 0 "[ . 1 . 2]" 1
269 1 24 TRP HZ3 1 25 PRO QB . . 6.880 2.292 2.231 2.363 . 0 0 "[ . 1 . 2]" 1
270 1 24 TRP HZ3 1 25 PRO QG . . 6.880 3.541 3.457 3.701 . 0 0 "[ . 1 . 2]" 1
271 1 25 PRO QB 1 26 VAL MG2 . . 7.510 2.826 2.673 3.039 . 0 0 "[ . 1 . 2]" 1
272 1 25 PRO QG 1 26 VAL MG2 . . 5.800 2.515 2.392 2.625 . 0 0 "[ . 1 . 2]" 1
273 1 25 PRO HG2 1 26 VAL MG2 . . 6.060 2.543 2.414 2.657 . 0 0 "[ . 1 . 2]" 1
274 1 25 PRO HG3 1 26 VAL MG2 . . 6.060 3.984 3.897 4.079 . 0 0 "[ . 1 . 2]" 1
275 1 26 VAL H 1 26 VAL HB . . 3.230 2.865 2.710 3.282 0.052 17 0 "[ . 1 . 2]" 1
276 1 26 VAL H 1 26 VAL MG2 . . 4.720 2.224 1.852 2.406 . 0 0 "[ . 1 . 2]" 1
277 1 26 VAL H 1 27 CYS H . . 4.560 4.517 4.477 4.545 . 0 0 "[ . 1 . 2]" 1
278 1 26 VAL HA 1 27 CYS H . . 2.650 2.321 2.288 2.353 . 0 0 "[ . 1 . 2]" 1
279 1 26 VAL HB 1 27 CYS H . . 3.620 3.578 3.123 3.715 0.095 6 0 "[ . 1 . 2]" 1
280 1 26 VAL MG1 1 27 CYS H . . 4.760 2.376 2.168 2.906 . 0 0 "[ . 1 . 2]" 1
281 1 26 VAL MG2 1 27 CYS H . . 5.550 4.240 4.153 4.332 . 0 0 "[ . 1 . 2]" 1
282 1 27 CYS H 1 27 CYS HB2 . . 3.550 3.504 3.330 3.602 0.052 8 0 "[ . 1 . 2]" 1
283 1 27 CYS H 1 27 CYS HB3 . . 3.010 2.318 2.059 2.537 . 0 0 "[ . 1 . 2]" 1
284 1 27 CYS H 1 28 THR H . . 4.630 4.599 4.570 4.630 0.000 2 0 "[ . 1 . 2]" 1
285 1 27 CYS HA 1 28 THR H . . 2.650 2.559 2.444 2.666 0.016 13 0 "[ . 1 . 2]" 1
286 1 27 CYS HB2 1 28 THR H . . 3.840 2.675 2.412 2.936 . 0 0 "[ . 1 . 2]" 1
287 1 27 CYS HB3 1 28 THR H . . 4.450 3.949 3.853 4.132 . 0 0 "[ . 1 . 2]" 1
288 1 28 THR H 1 29 ARG H . . 4.810 4.411 4.366 4.474 . 0 0 "[ . 1 . 2]" 1
289 1 28 THR HA 1 28 THR MG . . 3.610 2.367 2.112 2.623 . 0 0 "[ . 1 . 2]" 1
290 1 28 THR HA 1 29 ARG H . . 2.650 2.547 2.314 2.731 0.081 3 0 "[ . 1 . 2]" 1
291 1 28 THR HB 1 29 ARG H . . 2.900 2.424 2.068 2.944 0.044 19 0 "[ . 1 . 2]" 1
292 1 28 THR MG 1 29 ARG H . . 4.540 3.680 3.157 3.954 . 0 0 "[ . 1 . 2]" 1
293 1 29 ARG H 1 29 ARG HB2 . . 3.880 2.754 2.168 3.803 . 0 0 "[ . 1 . 2]" 1
294 1 29 ARG H 1 29 ARG QB . . 3.460 2.446 2.147 2.992 . 0 0 "[ . 1 . 2]" 1
295 1 29 ARG H 1 29 ARG HB3 . . 3.880 3.056 2.597 3.697 . 0 0 "[ . 1 . 2]" 1
296 1 29 ARG QB 1 29 ARG HE . . 4.610 2.953 2.281 3.668 . 0 0 "[ . 1 . 2]" 1
297 1 29 ARG HB2 1 29 ARG HE . . 4.850 3.501 2.751 4.103 . 0 0 "[ . 1 . 2]" 1
298 1 29 ARG HB3 1 29 ARG HE . . 4.850 3.411 2.308 4.467 . 0 0 "[ . 1 . 2]" 1
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