NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
|
371247 |
1chl   |
cing | recoord | dress | 4-filtered-FRED | Wattos | check | violation | distance |
data_1chl
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 210
_Distance_constraint_stats_list.Viol_count 210
_Distance_constraint_stats_list.Viol_total 173.322
_Distance_constraint_stats_list.Viol_max 0.735
_Distance_constraint_stats_list.Viol_rms 0.0630
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0168
_Distance_constraint_stats_list.Viol_average_violations_only 0.1179
_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 MET 0.025 0.023 2 0 "[ . ]"
1 2 CYS 0.487 0.213 6 0 "[ . ]"
1 3 MET 3.160 0.696 4 2 "[ +- ]"
1 4 PRO 3.189 0.696 4 2 "[ +- ]"
1 5 CYS 0.951 0.167 7 0 "[ . ]"
1 6 PHE 0.017 0.017 4 0 "[ . ]"
1 7 THR 0.372 0.129 4 0 "[ . ]"
1 8 THR 0.000 0.000 . 0 "[ . ]"
1 9 ASP 0.220 0.056 5 0 "[ . ]"
1 10 HIS 0.189 0.124 7 0 "[ . ]"
1 11 GLN 0.042 0.019 2 0 "[ . ]"
1 12 MET 0.896 0.206 4 0 "[ . ]"
1 13 ALA 0.735 0.735 7 1 "[ . +]"
1 14 ARG 0.267 0.146 4 0 "[ . ]"
1 15 LYS 1.508 0.712 7 1 "[ . +]"
1 16 CYS 0.735 0.735 7 1 "[ . +]"
1 17 ASP 1.698 0.237 3 0 "[ . ]"
1 18 ASP 1.685 0.295 1 0 "[ . ]"
1 19 CYS 1.734 0.307 5 0 "[ . ]"
1 20 CYS 1.324 0.307 5 0 "[ . ]"
1 21 GLY 0.752 0.193 7 0 "[ . ]"
1 22 GLY 1.697 0.438 3 0 "[ . ]"
1 23 LYS 0.218 0.128 7 0 "[ . ]"
1 24 GLY 0.000 0.000 . 0 "[ . ]"
1 25 ARG 3.391 0.438 3 0 "[ . ]"
1 26 GLY 3.337 0.322 4 0 "[ . ]"
1 27 LYS 1.901 0.551 5 1 "[ + ]"
1 28 CYS 1.622 0.551 5 1 "[ + ]"
1 29 TYR 0.874 0.216 6 0 "[ . ]"
1 30 GLY 0.256 0.095 5 0 "[ . ]"
1 31 PRO 0.000 0.000 . 0 "[ . ]"
1 32 GLN 0.265 0.265 6 0 "[ . ]"
1 33 CYS 1.584 0.236 4 0 "[ . ]"
1 34 LEU 0.045 0.019 4 0 "[ . ]"
1 35 CYS 0.042 0.023 6 0 "[ . ]"
1 36 ARG 0.357 0.133 3 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 MET HA 1 1 MET HB2 2.000 . 2.800 2.489 2.410 2.628 . 0 0 "[ . ]" 1
2 1 1 MET HA 1 1 MET HG3 4.000 . 5.000 3.746 3.498 4.105 . 0 0 "[ . ]" 1
3 1 1 MET HA 1 2 CYS H 2.000 . 2.800 2.380 2.314 2.582 . 0 0 "[ . ]" 1
4 1 1 MET HA 1 34 LEU HA 3.500 . 4.500 2.966 1.975 4.156 . 0 0 "[ . ]" 1
5 1 1 MET HB2 1 2 CYS H 2.000 . 2.800 2.687 2.310 2.823 0.023 2 0 "[ . ]" 1
6 1 2 CYS H 1 2 CYS HB3 2.000 . 2.800 2.836 2.660 3.013 0.213 6 0 "[ . ]" 1
7 1 2 CYS H 1 34 LEU CD2 4.000 . 6.000 5.563 5.240 5.835 . 0 0 "[ . ]" 1
8 1 2 CYS H 1 34 LEU HA 3.500 . 4.500 3.998 3.482 4.241 . 0 0 "[ . ]" 1
9 1 2 CYS HA 1 2 CYS HB3 2.500 . 3.300 3.007 2.984 3.027 . 0 0 "[ . ]" 1
10 1 3 MET CB 1 33 CYS HB2 4.000 . 5.500 5.007 4.426 5.520 0.020 1 0 "[ . ]" 1
11 1 3 MET CB 1 33 CYS HB3 4.000 . 5.500 4.871 4.348 5.429 . 0 0 "[ . ]" 1
12 1 3 MET CE 1 4 PRO CD 4.000 . 5.500 4.945 3.862 5.589 0.089 3 0 "[ . ]" 1
13 1 3 MET CE 1 15 LYS CD 4.000 . 5.500 4.963 4.596 5.486 . 0 0 "[ . ]" 1
14 1 3 MET HA 1 3 MET HG3 4.000 . 5.000 3.458 2.723 3.888 . 0 0 "[ . ]" 1
15 1 3 MET HA 1 4 PRO HD2 3.000 . 3.500 2.944 2.511 3.344 . 0 0 "[ . ]" 1
16 1 3 MET HA 1 4 PRO HD3 2.000 . 2.800 2.158 1.823 2.389 . 0 0 "[ . ]" 1
17 1 3 MET HA 1 4 PRO HG3 3.500 . 4.500 4.390 4.099 4.562 0.062 2 0 "[ . ]" 1
18 1 3 MET HB2 1 4 PRO HD2 3.000 . 3.500 2.522 1.805 4.196 0.696 4 2 "[ +- ]" 1
19 1 3 MET HB2 1 4 PRO HD3 3.500 . 4.500 3.021 2.207 4.413 . 0 0 "[ . ]" 1
20 1 3 MET HB3 1 4 PRO HD2 4.000 . 5.000 3.531 3.430 3.648 . 0 0 "[ . ]" 1
21 1 3 MET HB3 1 4 PRO HD3 3.500 . 4.500 3.975 3.719 4.150 . 0 0 "[ . ]" 1
22 1 3 MET HG2 1 4 PRO HD3 4.000 . 5.000 4.413 4.038 5.013 0.013 1 0 "[ . ]" 1
23 1 3 MET HG3 1 4 PRO HB3 4.000 . 5.000 5.203 4.820 5.411 0.411 1 0 "[ . ]" 1
24 1 3 MET HG3 1 4 PRO HD3 4.000 . 5.000 3.443 3.082 3.992 . 0 0 "[ . ]" 1
25 1 4 PRO HA 1 5 CYS H 2.000 . 2.800 2.703 2.370 2.830 0.030 5 0 "[ . ]" 1
26 1 5 CYS H 1 5 CYS HA 2.000 . 2.800 2.928 2.803 2.967 0.167 7 0 "[ . ]" 1
27 1 5 CYS H 1 5 CYS HB2 3.500 2.500 4.500 2.641 2.526 2.838 . 0 0 "[ . ]" 1
28 1 5 CYS HA 1 5 CYS HB3 3.000 . 3.500 2.693 2.514 2.823 . 0 0 "[ . ]" 1
29 1 5 CYS HA 1 6 PHE H 2.000 . 2.800 2.528 2.210 2.699 . 0 0 "[ . ]" 1
30 1 5 CYS HA 1 12 MET CE 4.000 . 5.000 3.112 2.808 3.479 . 0 0 "[ . ]" 1
31 1 5 CYS HB3 1 12 MET CE 4.000 . 5.500 5.228 4.842 5.506 0.006 5 0 "[ . ]" 1
32 1 6 PHE H 1 6 PHE HA 3.000 . 3.500 2.874 2.349 2.991 . 0 0 "[ . ]" 1
33 1 6 PHE H 1 6 PHE HB2 3.000 . 3.300 2.831 2.490 3.317 0.017 4 0 "[ . ]" 1
34 1 6 PHE HA 1 6 PHE HB3 2.000 . 2.800 2.536 2.439 2.626 . 0 0 "[ . ]" 1
35 1 6 PHE HA 1 7 THR H 2.500 . 3.300 2.617 2.325 2.840 . 0 0 "[ . ]" 1
36 1 7 THR CG2 1 7 THR HA 3.000 . 3.500 2.531 2.440 2.771 . 0 0 "[ . ]" 1
37 1 7 THR H 1 7 THR HA 4.000 2.500 5.000 2.813 2.371 2.992 0.129 4 0 "[ . ]" 1
38 1 7 THR H 1 7 THR HB 3.000 . 3.500 3.313 2.891 3.601 0.101 5 0 "[ . ]" 1
39 1 7 THR HB 1 8 THR CG2 3.500 . 4.500 3.676 3.085 4.252 . 0 0 "[ . ]" 1
40 1 8 THR CG2 1 8 THR HA 3.000 . 3.800 3.030 2.555 3.439 . 0 0 "[ . ]" 1
41 1 8 THR HA 1 9 ASP H 4.000 2.500 5.000 2.745 2.510 3.498 . 0 0 "[ . ]" 1
42 1 9 ASP H 1 9 ASP HB2 2.500 . 3.300 2.772 2.169 3.241 . 0 0 "[ . ]" 1
43 1 9 ASP HA 1 9 ASP HB3 2.000 . 2.800 2.755 2.376 2.856 0.056 5 0 "[ . ]" 1
44 1 9 ASP HA 1 10 HIS H 3.000 . 3.500 2.564 2.272 3.551 0.051 1 0 "[ . ]" 1
45 1 9 ASP HB2 1 10 HIS H 4.000 2.500 5.000 4.152 2.837 4.677 . 0 0 "[ . ]" 1
46 1 10 HIS H 1 10 HIS HA 4.000 2.500 5.000 2.880 2.376 2.993 0.124 7 0 "[ . ]" 1
47 1 10 HIS H 1 10 HIS HB2 . 2.500 3.500 2.804 2.499 3.334 0.001 2 0 "[ . ]" 1
48 1 10 HIS H 1 11 GLN H 2.000 . 2.800 2.392 1.877 2.812 0.012 6 0 "[ . ]" 1
49 1 10 HIS HA 1 10 HIS HB3 2.000 . 2.800 2.556 2.384 2.672 . 0 0 "[ . ]" 1
50 1 10 HIS HA 1 11 GLN H 4.000 2.500 5.000 3.142 2.609 3.586 . 0 0 "[ . ]" 1
51 1 10 HIS HB2 1 11 GLN H 4.000 2.500 5.000 3.646 2.520 4.486 . 0 0 "[ . ]" 1
52 1 11 GLN H 1 11 GLN HB2 3.000 . 3.500 2.952 2.161 3.343 . 0 0 "[ . ]" 1
53 1 11 GLN H 1 11 GLN HG2 4.000 2.500 5.000 4.259 3.885 4.889 . 0 0 "[ . ]" 1
54 1 11 GLN H 1 11 GLN HG3 4.000 2.500 5.000 4.057 3.083 4.693 . 0 0 "[ . ]" 1
55 1 11 GLN H 1 12 MET H 2.000 . 2.800 2.538 1.899 2.819 0.019 2 0 "[ . ]" 1
56 1 12 MET CE 1 15 LYS CD 4.000 . 5.500 4.921 4.190 5.450 . 0 0 "[ . ]" 1
57 1 12 MET CE 1 15 LYS H 4.000 2.500 5.500 5.262 4.591 5.456 . 0 0 "[ . ]" 1
58 1 12 MET CE 1 16 CYS H 4.000 2.500 5.500 4.831 4.324 5.403 . 0 0 "[ . ]" 1
59 1 12 MET H 1 12 MET HA 3.000 . 3.500 2.957 2.850 2.996 . 0 0 "[ . ]" 1
60 1 12 MET H 1 12 MET HB3 2.000 . 2.800 2.904 2.672 3.006 0.206 4 0 "[ . ]" 1
61 1 12 MET H 1 13 ALA H 2.000 . 2.800 2.442 2.232 2.779 . 0 0 "[ . ]" 1
62 1 12 MET HA 1 12 MET HB3 3.000 . 3.500 2.991 2.983 3.023 . 0 0 "[ . ]" 1
63 1 12 MET HA 1 12 MET HG3 3.500 . 4.500 3.224 2.705 3.586 . 0 0 "[ . ]" 1
64 1 12 MET HB3 1 13 ALA H . . 3.300 2.198 1.908 2.340 . 0 0 "[ . ]" 1
65 1 13 ALA H 1 13 ALA HA 2.500 . 3.300 2.871 2.844 2.926 . 0 0 "[ . ]" 1
66 1 13 ALA H 1 14 ARG H 2.000 . 2.800 2.687 2.648 2.720 . 0 0 "[ . ]" 1
67 1 13 ALA HA 1 16 CYS H 4.000 2.500 5.000 3.021 2.671 3.511 . 0 0 "[ . ]" 1
68 1 13 ALA HA 1 16 CYS HB2 3.000 . 3.500 2.758 1.901 4.235 0.735 7 1 "[ . +]" 1
69 1 13 ALA HA 1 16 CYS HB3 4.000 . 5.000 3.060 1.850 3.506 . 0 0 "[ . ]" 1
70 1 13 ALA HA 1 17 ASP H 4.000 2.500 5.000 4.062 3.269 4.739 . 0 0 "[ . ]" 1
71 1 14 ARG H 1 14 ARG HB3 2.500 . 3.300 3.050 2.404 3.446 0.146 4 0 "[ . ]" 1
72 1 14 ARG H 1 14 ARG HG2 4.000 2.500 5.000 4.387 4.262 4.608 . 0 0 "[ . ]" 1
73 1 14 ARG H 1 15 LYS H 2.000 . 2.800 2.555 2.378 2.840 0.040 5 0 "[ . ]" 1
74 1 14 ARG HA 1 14 ARG HD2 4.000 . 5.000 3.878 3.201 4.546 . 0 0 "[ . ]" 1
75 1 15 LYS H 1 15 LYS HA 2.500 . 3.300 2.964 2.928 2.991 . 0 0 "[ . ]" 1
76 1 15 LYS H 1 15 LYS HB3 3.000 . 3.500 3.301 2.813 3.712 0.212 7 0 "[ . ]" 1
77 1 15 LYS H 1 15 LYS HD2 3.500 . 4.500 4.326 4.104 4.602 0.102 7 0 "[ . ]" 1
78 1 15 LYS H 1 15 LYS HG2 3.000 . 3.500 2.569 1.873 4.212 0.712 7 1 "[ . +]" 1
79 1 15 LYS H 1 16 CYS H 2.500 . 3.300 2.155 1.837 2.364 . 0 0 "[ . ]" 1
80 1 15 LYS HA 1 16 CYS H 4.000 2.500 5.000 3.490 3.405 3.554 . 0 0 "[ . ]" 1
81 1 15 LYS HA 1 18 ASP H 3.000 . 3.500 3.439 3.140 3.563 0.063 3 0 "[ . ]" 1
82 1 15 LYS HA 1 19 CYS H 4.000 2.500 5.000 4.174 3.753 4.685 . 0 0 "[ . ]" 1
83 1 15 LYS HB3 1 16 CYS H 4.000 2.500 5.000 4.176 3.787 4.493 . 0 0 "[ . ]" 1
84 1 16 CYS H 1 16 CYS HB3 3.000 . 3.500 2.867 2.313 3.271 . 0 0 "[ . ]" 1
85 1 16 CYS H 1 17 ASP H 2.500 . 3.300 2.801 2.260 3.053 . 0 0 "[ . ]" 1
86 1 16 CYS HA 1 16 CYS HB3 2.500 . 3.300 2.959 2.874 3.032 . 0 0 "[ . ]" 1
87 1 16 CYS HA 1 19 CYS H 3.500 . 4.500 3.515 3.308 3.774 . 0 0 "[ . ]" 1
88 1 16 CYS HA 1 19 CYS HB2 3.000 . 3.500 2.793 2.353 3.174 . 0 0 "[ . ]" 1
89 1 16 CYS HA 1 19 CYS HB3 3.500 . 4.500 3.491 3.433 3.557 . 0 0 "[ . ]" 1
90 1 17 ASP H 1 17 ASP HA 3.000 . 3.500 2.841 2.777 2.952 . 0 0 "[ . ]" 1
91 1 17 ASP H 1 17 ASP HB3 2.000 . 2.800 2.783 2.673 2.884 0.084 1 0 "[ . ]" 1
92 1 17 ASP H 1 18 ASP H 2.500 . 3.300 2.797 2.409 3.004 . 0 0 "[ . ]" 1
93 1 17 ASP HA 1 17 ASP HB2 3.000 . 3.500 2.585 2.538 2.611 . 0 0 "[ . ]" 1
94 1 17 ASP HA 1 17 ASP HB3 2.000 . 2.800 3.024 3.015 3.037 0.237 3 0 "[ . ]" 1
95 1 17 ASP HA 1 18 ASP H 3.500 . 4.500 3.576 3.569 3.583 . 0 0 "[ . ]" 1
96 1 17 ASP HA 1 20 CYS HB2 3.500 . 4.500 3.315 3.052 3.517 . 0 0 "[ . ]" 1
97 1 17 ASP HA 1 20 CYS HB3 4.000 . 5.000 4.903 4.606 5.020 0.020 5 0 "[ . ]" 1
98 1 17 ASP HA 1 26 GLY HA2 3.000 . 4.000 3.250 3.204 3.275 . 0 0 "[ . ]" 1
99 1 17 ASP HA 1 26 GLY HA3 2.000 . 3.000 1.745 1.726 1.772 . 0 0 "[ . ]" 1
100 1 17 ASP HB3 1 18 ASP H 2.500 . 3.500 2.299 2.216 2.404 . 0 0 "[ . ]" 1
101 1 18 ASP H 1 18 ASP HB3 2.500 . 3.300 3.479 3.347 3.595 0.295 1 0 "[ . ]" 1
102 1 18 ASP H 1 19 CYS H 2.000 . 2.800 2.761 2.674 2.876 0.076 2 0 "[ . ]" 1
103 1 18 ASP HA 1 19 CYS H 3.500 . 4.500 3.527 3.483 3.553 . 0 0 "[ . ]" 1
104 1 18 ASP HA 1 22 GLY H 3.000 . 3.500 3.378 3.129 3.474 . 0 0 "[ . ]" 1
105 1 18 ASP HB3 1 19 CYS H 3.000 . 3.500 3.325 2.818 3.607 0.107 7 0 "[ . ]" 1
106 1 19 CYS H 1 19 CYS HA 3.000 . 3.500 2.826 2.800 2.857 . 0 0 "[ . ]" 1
107 1 19 CYS H 1 19 CYS HB3 2.500 . 2.800 2.888 2.693 2.991 0.191 6 0 "[ . ]" 1
108 1 19 CYS H 1 20 CYS H 2.000 . 2.800 2.773 2.674 2.838 0.038 5 0 "[ . ]" 1
109 1 19 CYS HA 1 19 CYS HB3 3.000 . 3.500 3.005 2.983 3.030 . 0 0 "[ . ]" 1
110 1 19 CYS HA 1 20 CYS H 4.000 . 5.000 3.543 3.506 3.567 . 0 0 "[ . ]" 1
111 1 19 CYS HB3 1 20 CYS H 3.000 2.500 3.500 2.489 2.193 2.787 0.307 5 0 "[ . ]" 1
112 1 20 CYS H 1 20 CYS HB2 2.000 . 2.800 2.292 2.150 2.458 . 0 0 "[ . ]" 1
113 1 20 CYS H 1 21 GLY H 2.000 . 2.800 2.612 2.461 2.763 . 0 0 "[ . ]" 1
114 1 20 CYS HA 1 20 CYS HB3 2.000 . 2.800 2.614 2.488 2.706 . 0 0 "[ . ]" 1
115 1 20 CYS HB2 1 25 ARG HB2 4.000 . 5.000 3.848 3.377 4.796 . 0 0 "[ . ]" 1
116 1 20 CYS HB2 1 25 ARG HB3 4.000 . 5.000 4.786 4.244 5.076 0.076 5 0 "[ . ]" 1
117 1 20 CYS HB2 1 26 GLY H 4.000 . 5.000 4.416 4.118 4.783 . 0 0 "[ . ]" 1
118 1 20 CYS HB2 1 26 GLY HA2 4.000 . 5.000 3.434 2.890 4.004 . 0 0 "[ . ]" 1
119 1 20 CYS HB3 1 25 ARG HB2 4.000 . 5.000 3.306 2.700 4.422 . 0 0 "[ . ]" 1
120 1 20 CYS HB3 1 25 ARG HB3 4.000 . 5.000 4.026 3.279 4.625 . 0 0 "[ . ]" 1
121 1 20 CYS HB3 1 26 GLY H 4.000 . 5.000 5.067 5.043 5.145 0.145 4 0 "[ . ]" 1
122 1 20 CYS HB3 1 26 GLY HA2 4.000 . 5.000 4.031 3.633 4.528 . 0 0 "[ . ]" 1
123 1 21 GLY H 1 21 GLY HA2 3.000 . 3.500 2.748 2.518 2.830 . 0 0 "[ . ]" 1
124 1 21 GLY H 1 21 GLY HA3 2.000 . 2.800 2.907 2.855 2.993 0.193 7 0 "[ . ]" 1
125 1 21 GLY H 1 22 GLY H 2.000 . 2.800 2.486 2.038 2.804 0.004 4 0 "[ . ]" 1
126 1 21 GLY HA3 1 25 ARG CD 4.000 2.500 5.500 3.517 2.539 4.363 . 0 0 "[ . ]" 1
127 1 22 GLY H 1 22 GLY HA2 2.000 . 2.800 2.770 2.487 2.953 0.153 7 0 "[ . ]" 1
128 1 22 GLY H 1 22 GLY HA3 2.000 . 2.800 2.845 2.632 2.968 0.168 1 0 "[ . ]" 1
129 1 22 GLY H 1 25 ARG HB2 4.000 . 4.500 3.196 1.922 4.502 0.002 7 0 "[ . ]" 1
130 1 22 GLY H 1 25 ARG HG2 4.000 . 4.500 4.115 2.593 4.938 0.438 3 0 "[ . ]" 1
131 1 22 GLY HA2 1 23 LYS H 2.000 . 2.800 2.564 2.430 2.709 . 0 0 "[ . ]" 1
132 1 22 GLY HA3 1 23 LYS H 2.000 . 2.800 2.664 2.512 2.818 0.018 6 0 "[ . ]" 1
133 1 22 GLY HA3 1 25 ARG CD 4.000 2.500 5.500 4.492 2.468 5.291 0.032 7 0 "[ . ]" 1
134 1 23 LYS H 1 23 LYS HA 2.000 . 2.800 2.695 2.341 2.928 0.128 7 0 "[ . ]" 1
135 1 23 LYS H 1 24 GLY H 4.000 . 5.000 3.896 2.532 4.678 . 0 0 "[ . ]" 1
136 1 24 GLY H 1 25 ARG H 2.000 . 2.800 2.154 1.864 2.483 . 0 0 "[ . ]" 1
137 1 24 GLY HA2 1 25 ARG H 3.500 . 4.500 3.137 2.784 3.376 . 0 0 "[ . ]" 1
138 1 24 GLY HA3 1 25 ARG H 3.500 . 4.500 3.423 3.222 3.590 . 0 0 "[ . ]" 1
139 1 25 ARG H 1 26 GLY H 2.000 . 2.800 2.569 2.356 2.819 0.019 1 0 "[ . ]" 1
140 1 25 ARG HA 1 26 GLY H 2.000 . 2.800 2.862 2.831 2.893 0.093 1 0 "[ . ]" 1
141 1 25 ARG HA 1 26 GLY HA3 3.500 . 4.500 4.770 4.704 4.822 0.322 4 0 "[ . ]" 1
142 1 26 GLY H 1 26 GLY HA2 2.000 . 2.800 2.826 2.772 2.878 0.078 4 0 "[ . ]" 1
143 1 26 GLY H 1 26 GLY HA3 2.000 . 2.800 2.835 2.763 2.884 0.084 2 0 "[ . ]" 1
144 1 26 GLY HA2 1 35 CYS HA 2.000 . 2.800 1.767 1.681 1.839 . 0 0 "[ . ]" 1
145 1 26 GLY HA3 1 35 CYS HA 3.500 . 4.500 2.924 2.854 3.016 . 0 0 "[ . ]" 1
146 1 27 LYS H 1 27 LYS HA 4.000 2.500 5.000 2.904 2.805 2.964 . 0 0 "[ . ]" 1
147 1 27 LYS H 1 27 LYS HB3 3.000 . 3.500 3.380 2.936 3.662 0.162 2 0 "[ . ]" 1
148 1 27 LYS H 1 34 LEU H 3.500 . 4.500 3.296 3.137 3.587 . 0 0 "[ . ]" 1
149 1 27 LYS H 1 35 CYS HA 4.000 2.500 5.000 3.507 3.398 3.706 . 0 0 "[ . ]" 1
150 1 27 LYS HA 1 27 LYS HB3 2.000 . 2.800 2.942 2.884 3.036 0.236 3 0 "[ . ]" 1
151 1 27 LYS HB3 1 28 CYS H 4.000 2.500 5.000 2.949 1.949 3.958 0.551 5 1 "[ + ]" 1
152 1 27 LYS HG2 1 28 CYS H 3.000 . 3.500 2.697 1.876 3.465 . 0 0 "[ . ]" 1
153 1 27 LYS HG3 1 28 CYS H 3.000 . 3.500 2.993 2.412 3.505 0.005 1 0 "[ . ]" 1
154 1 28 CYS H 1 28 CYS HA 4.000 2.500 5.000 2.929 2.838 2.994 . 0 0 "[ . ]" 1
155 1 28 CYS H 1 28 CYS HB2 2.000 . 2.800 2.435 2.212 2.710 . 0 0 "[ . ]" 1
156 1 28 CYS HA 1 28 CYS HB2 3.000 . 3.500 3.017 2.983 3.035 . 0 0 "[ . ]" 1
157 1 28 CYS HA 1 28 CYS HB3 2.000 . 2.800 2.533 2.375 2.675 . 0 0 "[ . ]" 1
158 1 28 CYS HA 1 29 TYR H 4.000 2.500 5.000 2.375 2.284 2.435 0.216 6 0 "[ . ]" 1
159 1 28 CYS HA 1 33 CYS HA 2.000 . 2.800 2.241 1.841 2.722 . 0 0 "[ . ]" 1
160 1 28 CYS HA 1 34 LEU H 3.500 . 4.500 3.532 3.221 4.071 . 0 0 "[ . ]" 1
161 1 29 TYR H 1 29 TYR HB2 . . 2.800 2.392 2.223 2.720 . 0 0 "[ . ]" 1
162 1 29 TYR H 1 29 TYR HD2 3.500 . 4.500 3.388 2.936 3.987 . 0 0 "[ . ]" 1
163 1 29 TYR H 1 30 GLY H 4.000 . 5.000 4.432 4.199 4.596 . 0 0 "[ . ]" 1
164 1 29 TYR H 1 32 GLN H 4.000 . 5.000 4.220 3.611 4.662 . 0 0 "[ . ]" 1
165 1 29 TYR H 1 33 CYS HA 4.000 . 5.000 2.818 2.186 3.246 . 0 0 "[ . ]" 1
166 1 29 TYR H 1 34 LEU CD1 4.000 . 5.500 4.896 4.476 5.177 . 0 0 "[ . ]" 1
167 1 29 TYR HA 1 29 TYR HB3 2.000 . 2.800 2.599 2.509 2.677 . 0 0 "[ . ]" 1
168 1 29 TYR HA 1 30 GLY H 2.000 . 2.800 2.277 2.199 2.461 . 0 0 "[ . ]" 1
169 1 29 TYR HB2 1 34 LEU CD1 4.000 . 5.500 3.333 2.602 4.094 . 0 0 "[ . ]" 1
170 1 29 TYR HB3 1 34 LEU CD1 4.000 . 5.500 4.151 2.916 5.265 . 0 0 "[ . ]" 1
171 1 29 TYR HD2 1 34 LEU H 3.500 . 4.500 3.513 2.625 4.358 . 0 0 "[ . ]" 1
172 1 30 GLY H 1 30 GLY HA2 2.000 . 2.800 2.352 2.348 2.362 . 0 0 "[ . ]" 1
173 1 30 GLY H 1 30 GLY HA3 2.000 . 2.800 2.833 2.776 2.895 0.095 5 0 "[ . ]" 1
174 1 30 GLY HA2 1 31 PRO HD2 3.500 . 4.300 3.551 3.518 3.581 . 0 0 "[ . ]" 1
175 1 30 GLY HA2 1 31 PRO HD3 3.500 . 4.300 2.708 2.503 2.833 . 0 0 "[ . ]" 1
176 1 30 GLY HA3 1 31 PRO HD2 3.000 . 3.500 2.202 2.126 2.310 . 0 0 "[ . ]" 1
177 1 30 GLY HA3 1 31 PRO HD3 3.000 . 3.500 2.312 2.249 2.385 . 0 0 "[ . ]" 1
178 1 31 PRO HA 1 31 PRO HD3 4.000 . 5.000 3.765 3.741 3.786 . 0 0 "[ . ]" 1
179 1 31 PRO HA 1 31 PRO HG2 4.000 . 5.000 3.992 3.986 3.997 . 0 0 "[ . ]" 1
180 1 31 PRO HD2 1 32 GLN H 3.500 . 4.500 3.319 2.717 3.820 . 0 0 "[ . ]" 1
181 1 31 PRO HD3 1 32 GLN H 4.000 2.500 5.000 4.217 3.868 4.509 . 0 0 "[ . ]" 1
182 1 32 GLN H 1 32 GLN HA 3.000 . 3.500 2.943 2.875 2.971 . 0 0 "[ . ]" 1
183 1 32 GLN H 1 32 GLN HB2 3.000 . 3.500 2.888 2.474 3.291 . 0 0 "[ . ]" 1
184 1 32 GLN H 1 32 GLN HG2 4.000 2.500 5.000 4.285 3.472 5.265 0.265 6 0 "[ . ]" 1
185 1 32 GLN HA 1 32 GLN HB2 3.000 . 3.500 2.915 2.577 3.033 . 0 0 "[ . ]" 1
186 1 32 GLN HA 1 32 GLN HB3 3.000 . 3.500 2.669 2.392 3.021 . 0 0 "[ . ]" 1
187 1 32 GLN HA 1 32 GLN HG2 3.000 . 3.500 2.678 2.088 3.373 . 0 0 "[ . ]" 1
188 1 32 GLN HA 1 33 CYS H 2.500 . 3.300 2.393 2.182 2.862 . 0 0 "[ . ]" 1
189 1 33 CYS H 1 33 CYS HB3 2.000 . 2.800 2.579 2.285 2.765 . 0 0 "[ . ]" 1
190 1 33 CYS HA 1 33 CYS HB3 2.000 . 2.800 3.023 3.012 3.036 0.236 4 0 "[ . ]" 1
191 1 33 CYS HA 1 34 LEU H 2.000 . 2.800 2.206 2.187 2.224 . 0 0 "[ . ]" 1
192 1 33 CYS HB3 1 34 LEU H 4.000 2.500 5.000 4.264 4.122 4.429 . 0 0 "[ . ]" 1
193 1 34 LEU CD1 1 34 LEU H 4.000 2.500 5.500 4.236 3.943 4.585 . 0 0 "[ . ]" 1
194 1 34 LEU CD1 1 34 LEU HA 4.000 . 5.500 4.204 3.990 4.332 . 0 0 "[ . ]" 1
195 1 34 LEU CD2 1 34 LEU H 4.000 2.500 5.500 4.190 3.816 4.661 . 0 0 "[ . ]" 1
196 1 34 LEU CD2 1 34 LEU HA 4.000 . 5.500 2.793 2.332 3.178 . 0 0 "[ . ]" 1
197 1 34 LEU CD2 1 35 CYS H 4.000 . 5.500 4.358 4.137 4.631 . 0 0 "[ . ]" 1
198 1 34 LEU H 1 34 LEU HA 4.000 2.500 5.000 2.989 2.982 2.992 . 0 0 "[ . ]" 1
199 1 34 LEU H 1 34 LEU HB2 2.000 . 2.800 2.710 2.487 2.813 0.013 1 0 "[ . ]" 1
200 1 34 LEU H 1 34 LEU HG 3.000 . 3.500 2.611 2.092 2.826 . 0 0 "[ . ]" 1
201 1 34 LEU HA 1 34 LEU HB3 3.000 . 3.500 2.424 2.344 2.510 . 0 0 "[ . ]" 1
202 1 34 LEU HA 1 34 LEU HG 4.000 . 5.000 3.021 2.715 3.221 . 0 0 "[ . ]" 1
203 1 34 LEU HA 1 35 CYS H 2.000 . 2.800 2.722 2.610 2.819 0.019 4 0 "[ . ]" 1
204 1 34 LEU HB2 1 35 CYS H . 2.500 3.300 2.931 2.662 3.254 . 0 0 "[ . ]" 1
205 1 35 CYS H 1 35 CYS HB2 . . 2.800 2.612 2.481 2.720 . 0 0 "[ . ]" 1
206 1 35 CYS HA 1 35 CYS HB3 3.000 . 3.500 2.454 2.362 2.539 . 0 0 "[ . ]" 1
207 1 35 CYS HA 1 36 ARG H 2.000 . 2.800 2.659 2.509 2.823 0.023 6 0 "[ . ]" 1
208 1 35 CYS HB2 1 36 ARG H 3.000 2.500 3.500 3.153 2.822 3.498 . 0 0 "[ . ]" 1
209 1 36 ARG H 1 36 ARG HA 2.000 . 2.800 2.717 2.350 2.933 0.133 3 0 "[ . ]" 1
210 1 36 ARG H 1 36 ARG HB2 3.000 . 3.300 3.054 2.598 3.322 0.022 3 0 "[ . ]" 1
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