NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
597722 |
2n6b   |
25758 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n6b
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 259
_Distance_constraint_stats_list.Viol_count 1017
_Distance_constraint_stats_list.Viol_total 2346.814
_Distance_constraint_stats_list.Viol_max 1.845
_Distance_constraint_stats_list.Viol_rms 0.1106
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0227
_Distance_constraint_stats_list.Viol_average_violations_only 0.1154
_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 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 LYS 0.702 0.051 1 0 "[ . 1 . 2]"
1 4 ASP 3.377 0.152 1 0 "[ . 1 . 2]"
1 5 TYR 4.570 0.152 1 0 "[ . 1 . 2]"
1 6 LEU 11.418 0.185 13 0 "[ . 1 . 2]"
1 7 PRO 10.190 0.185 13 0 "[ . 1 . 2]"
1 8 LYS 0.533 0.036 5 0 "[ . 1 . 2]"
1 9 SER 0.113 0.024 4 0 "[ . 1 . 2]"
1 10 GLU 11.265 0.227 17 0 "[ . 1 . 2]"
1 11 CYS 11.534 0.227 17 0 "[ . 1 . 2]"
1 12 THR 8.438 0.179 14 0 "[ . 1 . 2]"
1 13 GLN 0.660 0.062 19 0 "[ . 1 . 2]"
1 14 PHE 4.500 0.162 17 0 "[ . 1 . 2]"
1 15 ARG 8.761 0.179 14 0 "[ . 1 . 2]"
1 16 CYS 6.723 0.199 12 0 "[ . 1 . 2]"
1 17 ARG 18.235 0.425 14 0 "[ . 1 . 2]"
1 18 THR 15.872 0.425 14 0 "[ . 1 . 2]"
1 19 SER 0.009 0.009 14 0 "[ . 1 . 2]"
1 20 MET 0.380 0.050 20 0 "[ . 1 . 2]"
1 21 LYS 0.105 0.026 15 0 "[ . 1 . 2]"
1 22 TYR 3.442 0.124 1 0 "[ . 1 . 2]"
1 23 ARG 4.204 0.124 1 0 "[ . 1 . 2]"
1 24 LEU 9.658 0.199 12 0 "[ . 1 . 2]"
1 25 ASN 3.445 0.173 17 0 "[ . 1 . 2]"
1 26 LEU 2.706 0.151 13 0 "[ . 1 . 2]"
1 27 CYS 2.120 0.127 11 0 "[ . 1 . 2]"
1 28 LYS 37.243 1.845 17 20 [-***************+***]
1 29 LYS 0.282 0.061 2 0 "[ . 1 . 2]"
1 30 THR 6.902 0.140 16 0 "[ . 1 . 2]"
1 31 CYS 5.456 0.185 15 0 "[ . 1 . 2]"
1 32 GLY 3.510 0.205 12 0 "[ . 1 . 2]"
1 33 THR 36.168 1.845 17 20 [-***************+***]
1 34 CYS 2.161 0.121 7 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 2 CYS HB2 1 3 LYS H 3.950 . 5.140 3.739 1.965 4.661 . 0 0 "[ . 1 . 2]" 1
2 1 2 CYS HB3 1 3 LYS H 3.930 . 5.110 3.765 2.053 4.419 . 0 0 "[ . 1 . 2]" 1
3 1 3 LYS HA 1 4 ASP H 2.200 . 2.860 2.597 2.412 2.688 . 0 0 "[ . 1 . 2]" 1
4 1 3 LYS HA 1 4 ASP QB 3.300 . 4.300 4.191 4.175 4.207 . 0 0 "[ . 1 . 2]" 1
5 1 3 LYS HA 1 29 LYS H 3.620 . 4.700 4.456 4.183 4.750 0.050 11 0 "[ . 1 . 2]" 1
6 1 3 LYS HA 1 30 THR H 3.950 . 5.140 5.167 5.110 5.191 0.051 1 0 "[ . 1 . 2]" 1
7 1 3 LYS HB2 1 4 ASP H 2.720 . 3.530 3.432 3.080 3.543 0.013 15 0 "[ . 1 . 2]" 1
8 1 3 LYS HB3 1 4 ASP H 2.600 . 3.380 2.057 1.939 2.341 . 0 0 "[ . 1 . 2]" 1
9 1 3 LYS QD 1 4 ASP H 2.960 . 3.850 3.098 2.304 3.526 . 0 0 "[ . 1 . 2]" 1
10 1 3 LYS QG 1 4 ASP H 3.690 . 4.800 3.789 3.083 4.230 . 0 0 "[ . 1 . 2]" 1
11 1 4 ASP H 1 5 TYR H 3.250 . 4.220 4.322 4.255 4.372 0.152 1 0 "[ . 1 . 2]" 1
12 1 4 ASP HA 1 5 TYR H 2.360 . 3.070 2.116 2.094 2.137 . 0 0 "[ . 1 . 2]" 1
13 1 4 ASP HA 1 6 LEU H 3.430 . 4.460 3.538 3.389 3.678 . 0 0 "[ . 1 . 2]" 1
14 1 4 ASP HA 1 28 LYS H 3.110 . 4.040 2.824 2.525 3.203 . 0 0 "[ . 1 . 2]" 1
15 1 4 ASP HA 1 29 LYS H 3.190 . 4.150 4.131 3.880 4.211 0.061 2 0 "[ . 1 . 2]" 1
16 1 4 ASP HA 1 30 THR H 4.050 . 5.260 3.993 3.554 4.156 . 0 0 "[ . 1 . 2]" 1
17 1 4 ASP HB2 1 5 TYR H 2.910 . 3.780 3.271 3.060 3.461 . 0 0 "[ . 1 . 2]" 1
18 1 4 ASP HB2 1 6 LEU H 3.000 . 3.900 2.573 2.520 2.635 . 0 0 "[ . 1 . 2]" 1
19 1 4 ASP HB3 1 5 TYR H 3.260 . 4.240 4.181 4.061 4.275 0.035 14 0 "[ . 1 . 2]" 1
20 1 4 ASP HB3 1 6 LEU H 3.220 . 4.180 4.228 4.205 4.263 0.083 5 0 "[ . 1 . 2]" 1
21 1 4 ASP HB3 1 30 THR H 4.350 . 5.650 2.863 2.626 3.252 . 0 0 "[ . 1 . 2]" 1
22 1 5 TYR H 1 6 LEU H 2.420 . 3.150 2.549 2.345 2.611 . 0 0 "[ . 1 . 2]" 1
23 1 5 TYR H 1 26 LEU MD2 4.050 . 5.270 5.177 4.319 5.308 0.038 17 0 "[ . 1 . 2]" 1
24 1 5 TYR H 1 27 CYS HA 3.250 . 4.230 1.938 1.858 2.017 . 0 0 "[ . 1 . 2]" 1
25 1 5 TYR H 1 28 LYS H 3.440 . 4.470 3.902 3.649 4.010 . 0 0 "[ . 1 . 2]" 1
26 1 5 TYR H 1 28 LYS HG2 4.390 . 5.710 5.747 5.719 5.774 0.064 7 0 "[ . 1 . 2]" 1
27 1 5 TYR HA 1 6 LEU H 3.190 . 4.150 3.368 3.297 3.424 . 0 0 "[ . 1 . 2]" 1
28 1 5 TYR QB 1 6 LEU HG 2.960 . 3.840 3.321 3.096 3.659 . 0 0 "[ . 1 . 2]" 1
29 1 5 TYR QB 1 26 LEU QB 2.500 . 3.250 3.081 2.772 3.389 0.139 13 0 "[ . 1 . 2]" 1
30 1 5 TYR QB 1 26 LEU MD1 3.180 . 4.130 3.878 1.938 4.185 0.055 17 0 "[ . 1 . 2]" 1
31 1 5 TYR QB 1 26 LEU MD2 2.950 . 3.830 3.763 3.199 3.890 0.060 2 0 "[ . 1 . 2]" 1
32 1 5 TYR QB 1 26 LEU HG 2.500 . 3.250 2.903 2.090 3.125 . 0 0 "[ . 1 . 2]" 1
33 1 5 TYR HB2 1 6 LEU H 3.300 . 4.290 3.800 3.397 4.195 . 0 0 "[ . 1 . 2]" 1
34 1 5 TYR HB2 1 6 LEU QD 3.460 . 4.500 4.314 3.794 4.514 0.014 19 0 "[ . 1 . 2]" 1
35 1 5 TYR HB2 1 26 LEU HA 2.670 . 3.470 2.751 2.510 3.143 . 0 0 "[ . 1 . 2]" 1
36 1 5 TYR HB3 1 6 LEU H 3.410 . 4.430 3.583 3.419 3.816 . 0 0 "[ . 1 . 2]" 1
37 1 5 TYR HB3 1 6 LEU QD 3.660 . 4.670 3.139 2.865 3.294 . 0 0 "[ . 1 . 2]" 1
38 1 5 TYR HB3 1 26 LEU HA 2.360 . 3.070 2.928 2.358 3.093 0.023 5 0 "[ . 1 . 2]" 1
39 1 5 TYR QD 1 6 LEU MD2 4.610 . 5.990 5.033 3.991 6.005 0.015 14 0 "[ . 1 . 2]" 1
40 1 5 TYR QD 1 26 LEU MD2 3.910 . 5.080 4.832 4.079 5.111 0.031 4 0 "[ . 1 . 2]" 1
41 1 6 LEU H 1 26 LEU MD2 4.710 . 6.120 4.750 3.647 4.999 . 0 0 "[ . 1 . 2]" 1
42 1 6 LEU HA 1 7 PRO HD2 2.500 . 3.250 3.182 3.127 3.281 0.031 2 0 "[ . 1 . 2]" 1
43 1 6 LEU HA 1 7 PRO HD3 2.500 . 3.250 2.318 2.080 2.453 . 0 0 "[ . 1 . 2]" 1
44 1 6 LEU HB2 1 7 PRO QD 2.440 . 3.170 3.266 3.243 3.309 0.139 5 0 "[ . 1 . 2]" 1
45 1 6 LEU HB2 1 10 GLU H 3.640 . 4.730 4.839 4.740 4.876 0.146 10 0 "[ . 1 . 2]" 1
46 1 6 LEU HB2 1 10 GLU HB2 2.700 . 3.510 3.225 2.876 3.349 . 0 0 "[ . 1 . 2]" 1
47 1 6 LEU HB3 1 7 PRO QD 2.440 . 3.170 1.698 1.647 1.805 0.153 15 0 "[ . 1 . 2]" 1
48 1 6 LEU HB3 1 10 GLU H 3.660 . 4.760 3.726 3.682 3.781 . 0 0 "[ . 1 . 2]" 1
49 1 6 LEU HB3 1 10 GLU HB2 2.650 . 3.440 1.916 1.861 1.955 . 0 0 "[ . 1 . 2]" 1
50 1 6 LEU QD 1 10 GLU H 4.300 . 5.590 4.157 4.087 4.230 . 0 0 "[ . 1 . 2]" 1
51 1 6 LEU QD 1 10 GLU HB2 2.680 . 3.480 2.570 2.450 2.803 . 0 0 "[ . 1 . 2]" 1
52 1 6 LEU QD 1 10 GLU HB3 3.170 . 4.120 2.099 1.987 2.242 . 0 0 "[ . 1 . 2]" 1
53 1 6 LEU QD 1 22 TYR QD 3.890 . 5.060 4.374 3.883 4.584 . 0 0 "[ . 1 . 2]" 1
54 1 6 LEU QD 1 22 TYR QE 3.220 . 4.180 4.117 3.904 4.197 0.017 2 0 "[ . 1 . 2]" 1
55 1 6 LEU QD 1 26 LEU H 4.350 . 5.660 5.628 5.409 5.811 0.151 13 0 "[ . 1 . 2]" 1
56 1 6 LEU QD 1 26 LEU MD1 2.660 . 3.460 3.185 1.861 3.519 0.059 4 0 "[ . 1 . 2]" 1
57 1 6 LEU QD 1 27 CYS H 4.440 . 5.840 4.292 4.039 4.369 . 0 0 "[ . 1 . 2]" 1
58 1 6 LEU MD1 1 7 PRO HD3 3.310 . 4.300 4.403 4.326 4.485 0.185 13 0 "[ . 1 . 2]" 1
59 1 6 LEU MD1 1 10 GLU QG 3.130 . 4.070 3.003 2.523 3.129 . 0 0 "[ . 1 . 2]" 1
60 1 6 LEU MD1 1 11 CYS H 4.570 . 5.940 4.635 4.533 4.813 . 0 0 "[ . 1 . 2]" 1
61 1 6 LEU MD2 1 7 PRO HD2 2.700 . 3.510 1.887 1.806 2.131 . 0 0 "[ . 1 . 2]" 1
62 1 6 LEU MD2 1 7 PRO HD3 2.670 . 3.470 2.168 1.976 2.224 . 0 0 "[ . 1 . 2]" 1
63 1 6 LEU MD2 1 10 GLU QG 3.180 . 4.130 1.839 1.805 1.888 . 0 0 "[ . 1 . 2]" 1
64 1 6 LEU HG 1 7 PRO HD3 2.940 . 3.820 3.856 3.656 3.921 0.101 18 0 "[ . 1 . 2]" 1
65 1 7 PRO HA 1 8 LYS H 2.360 . 3.070 2.316 2.271 2.339 . 0 0 "[ . 1 . 2]" 1
66 1 7 PRO HA 1 8 LYS QG 2.740 . 3.560 3.559 3.444 3.594 0.034 14 0 "[ . 1 . 2]" 1
67 1 7 PRO HA 1 9 SER H 3.880 . 5.040 4.047 3.957 4.099 . 0 0 "[ . 1 . 2]" 1
68 1 7 PRO HA 1 10 GLU H 3.590 . 4.670 4.643 4.618 4.675 0.005 17 0 "[ . 1 . 2]" 1
69 1 7 PRO HB2 1 9 SER H 3.650 . 4.750 2.415 2.212 2.511 . 0 0 "[ . 1 . 2]" 1
70 1 7 PRO HB3 1 8 LYS H 3.270 . 4.250 3.236 2.624 3.499 . 0 0 "[ . 1 . 2]" 1
71 1 7 PRO HB3 1 9 SER H 3.300 . 4.290 3.891 3.182 4.192 . 0 0 "[ . 1 . 2]" 1
72 1 7 PRO HD2 1 10 GLU HB2 3.510 . 4.560 1.790 1.721 2.154 0.079 19 0 "[ . 1 . 2]" 1
73 1 7 PRO HD2 1 10 GLU HG3 3.020 . 3.930 2.480 2.372 2.517 . 0 0 "[ . 1 . 2]" 1
74 1 7 PRO HD3 1 10 GLU HB2 3.000 . 3.900 3.512 3.467 3.747 . 0 0 "[ . 1 . 2]" 1
75 1 7 PRO HD3 1 10 GLU HG3 2.760 . 3.590 3.678 3.649 3.693 0.103 14 0 "[ . 1 . 2]" 1
76 1 7 PRO QG 1 8 LYS H 3.200 . 4.160 4.045 3.981 4.196 0.036 5 0 "[ . 1 . 2]" 1
77 1 7 PRO QG 1 9 SER H 3.670 . 4.770 3.206 2.740 4.254 . 0 0 "[ . 1 . 2]" 1
78 1 8 LYS H 1 9 SER H 3.160 . 4.110 2.755 2.646 2.809 . 0 0 "[ . 1 . 2]" 1
79 1 8 LYS HB2 1 9 SER H 3.410 . 4.430 3.076 3.014 3.120 . 0 0 "[ . 1 . 2]" 1
80 1 8 LYS HB3 1 9 SER H 3.150 . 4.100 4.096 4.049 4.124 0.024 4 0 "[ . 1 . 2]" 1
81 1 9 SER H 1 10 GLU H 2.760 . 3.590 2.477 2.420 2.522 . 0 0 "[ . 1 . 2]" 1
82 1 9 SER HA 1 10 GLU H 3.000 . 3.900 3.486 3.444 3.561 . 0 0 "[ . 1 . 2]" 1
83 1 10 GLU H 1 11 CYS H 2.280 . 2.970 2.284 2.152 2.695 . 0 0 "[ . 1 . 2]" 1
84 1 10 GLU H 1 12 THR MG 4.330 . 5.630 4.677 4.609 4.734 . 0 0 "[ . 1 . 2]" 1
85 1 10 GLU HA 1 11 CYS H 3.250 . 4.230 3.498 3.486 3.507 . 0 0 "[ . 1 . 2]" 1
86 1 10 GLU HA 1 12 THR MG 3.160 . 4.110 4.242 4.212 4.273 0.163 1 0 "[ . 1 . 2]" 1
87 1 10 GLU QB 1 22 TYR QE 3.910 . 5.080 4.183 3.891 4.568 . 0 0 "[ . 1 . 2]" 1
88 1 10 GLU HB2 1 11 CYS H 3.450 . 4.490 2.951 2.897 3.026 . 0 0 "[ . 1 . 2]" 1
89 1 10 GLU HB3 1 11 CYS H 3.130 . 4.070 3.048 2.996 3.123 . 0 0 "[ . 1 . 2]" 1
90 1 10 GLU HB3 1 11 CYS QB 3.060 . 3.980 4.151 4.106 4.207 0.227 17 0 "[ . 1 . 2]" 1
91 1 10 GLU HG3 1 11 CYS H 3.860 . 5.020 5.040 5.013 5.089 0.069 17 0 "[ . 1 . 2]" 1
92 1 11 CYS HA 1 12 THR H 2.370 . 3.080 2.120 2.097 2.140 . 0 0 "[ . 1 . 2]" 1
93 1 11 CYS HA 1 22 TYR QD 4.260 . 5.540 2.858 2.469 3.202 . 0 0 "[ . 1 . 2]" 1
94 1 11 CYS QB 1 12 THR H 3.170 . 4.120 3.597 3.552 3.659 . 0 0 "[ . 1 . 2]" 1
95 1 11 CYS QB 1 27 CYS H 3.830 . 4.980 4.376 2.817 4.580 . 0 0 "[ . 1 . 2]" 1
96 1 11 CYS QB 1 30 THR H 3.380 . 4.390 4.503 4.433 4.530 0.140 16 0 "[ . 1 . 2]" 1
97 1 11 CYS QB 1 30 THR HB 2.500 . 3.250 2.407 2.364 2.453 . 0 0 "[ . 1 . 2]" 1
98 1 11 CYS QB 1 30 THR MG 2.350 . 3.060 1.729 1.681 2.170 0.119 13 0 "[ . 1 . 2]" 1
99 1 11 CYS QB 1 32 GLY H 3.500 . 4.550 4.725 4.582 4.755 0.205 12 0 "[ . 1 . 2]" 1
100 1 12 THR H 1 15 ARG HB2 3.600 . 4.680 2.935 2.503 3.091 . 0 0 "[ . 1 . 2]" 1
101 1 12 THR H 1 15 ARG HB3 2.950 . 3.830 3.956 3.872 4.009 0.179 14 0 "[ . 1 . 2]" 1
102 1 12 THR H 1 15 ARG QD 3.800 . 4.940 3.716 3.550 4.082 . 0 0 "[ . 1 . 2]" 1
103 1 12 THR H 1 15 ARG QG 3.710 . 4.820 1.801 1.737 2.146 0.063 9 0 "[ . 1 . 2]" 1
104 1 12 THR HA 1 13 GLN H 3.090 . 4.020 2.249 2.239 2.292 . 0 0 "[ . 1 . 2]" 1
105 1 12 THR HA 1 15 ARG H 3.720 . 4.840 4.426 4.406 4.522 . 0 0 "[ . 1 . 2]" 1
106 1 12 THR HB 1 13 GLN H 3.530 . 4.590 2.977 2.839 3.003 . 0 0 "[ . 1 . 2]" 1
107 1 12 THR HB 1 14 PHE H 3.370 . 4.380 2.437 2.335 2.467 . 0 0 "[ . 1 . 2]" 1
108 1 12 THR HB 1 14 PHE HB2 3.290 . 4.280 2.564 2.546 2.583 . 0 0 "[ . 1 . 2]" 1
109 1 12 THR HB 1 14 PHE HB3 3.070 . 3.990 4.134 4.122 4.152 0.162 17 0 "[ . 1 . 2]" 1
110 1 12 THR HB 1 15 ARG H 3.510 . 4.560 3.480 3.415 3.536 . 0 0 "[ . 1 . 2]" 1
111 1 12 THR MG 1 13 GLN H 4.490 . 5.840 3.702 3.644 3.746 . 0 0 "[ . 1 . 2]" 1
112 1 13 GLN HA 1 14 PHE H 3.820 . 4.960 3.451 3.433 3.457 . 0 0 "[ . 1 . 2]" 1
113 1 13 GLN HA 1 16 CYS H 3.500 . 4.550 3.486 3.427 3.710 . 0 0 "[ . 1 . 2]" 1
114 1 13 GLN HA 1 17 ARG H 3.580 . 4.650 4.683 4.666 4.712 0.062 19 0 "[ . 1 . 2]" 1
115 1 13 GLN HB2 1 14 PHE H 4.000 . 5.200 2.895 2.839 2.931 . 0 0 "[ . 1 . 2]" 1
116 1 13 GLN HB3 1 14 PHE H 4.000 . 5.200 3.897 3.735 4.042 . 0 0 "[ . 1 . 2]" 1
117 1 13 GLN HE21 1 30 THR MG 3.800 . 4.940 4.134 4.130 4.144 . 0 0 "[ . 1 . 2]" 1
118 1 13 GLN HE22 1 30 THR MG 3.660 . 4.760 3.967 3.966 3.970 . 0 0 "[ . 1 . 2]" 1
119 1 14 PHE H 1 15 ARG H 3.180 . 4.130 2.650 2.607 2.745 . 0 0 "[ . 1 . 2]" 1
120 1 14 PHE HB2 1 15 ARG H 3.170 . 4.120 2.954 2.690 3.072 . 0 0 "[ . 1 . 2]" 1
121 1 14 PHE HB2 1 15 ARG QG 3.300 . 4.300 3.786 3.691 3.842 . 0 0 "[ . 1 . 2]" 1
122 1 14 PHE HB3 1 15 ARG H 2.780 . 3.610 3.136 2.778 3.261 . 0 0 "[ . 1 . 2]" 1
123 1 14 PHE HB3 1 15 ARG QG 3.030 . 3.940 3.963 3.656 4.015 0.075 9 0 "[ . 1 . 2]" 1
124 1 14 PHE QD 1 15 ARG HA 4.330 . 5.630 5.386 5.339 5.423 . 0 0 "[ . 1 . 2]" 1
125 1 14 PHE QD 1 18 THR MG 4.560 . 5.930 3.137 2.894 3.201 . 0 0 "[ . 1 . 2]" 1
126 1 14 PHE QE 1 18 THR MG 3.610 . 4.690 4.724 4.491 4.758 0.068 14 0 "[ . 1 . 2]" 1
127 1 15 ARG H 1 16 CYS H 3.000 . 3.900 2.843 2.765 2.926 . 0 0 "[ . 1 . 2]" 1
128 1 15 ARG HA 1 16 CYS H 3.400 . 4.420 3.564 3.552 3.573 . 0 0 "[ . 1 . 2]" 1
129 1 15 ARG HA 1 17 ARG H 3.860 . 5.020 4.039 3.708 4.125 . 0 0 "[ . 1 . 2]" 1
130 1 15 ARG HA 1 18 THR H 3.500 . 4.550 3.750 3.565 3.813 . 0 0 "[ . 1 . 2]" 1
131 1 15 ARG HA 1 18 THR MG 3.620 . 4.710 3.077 2.984 3.130 . 0 0 "[ . 1 . 2]" 1
132 1 15 ARG HA 1 19 SER H 3.490 . 4.540 2.954 2.628 3.076 . 0 0 "[ . 1 . 2]" 1
133 1 15 ARG HA 1 23 ARG HE 3.910 . 5.080 5.172 5.145 5.195 0.115 18 0 "[ . 1 . 2]" 1
134 1 15 ARG HB2 1 22 TYR QD 4.150 . 5.390 3.406 3.248 3.866 . 0 0 "[ . 1 . 2]" 1
135 1 15 ARG HB2 1 22 TYR QE 4.030 . 5.240 5.311 5.274 5.328 0.088 3 0 "[ . 1 . 2]" 1
136 1 15 ARG HB3 1 16 CYS H 2.880 . 3.740 3.623 3.455 3.737 . 0 0 "[ . 1 . 2]" 1
137 1 15 ARG HD2 1 22 TYR QE 4.220 . 5.490 2.613 2.239 3.306 . 0 0 "[ . 1 . 2]" 1
138 1 15 ARG QG 1 31 CYS QB 3.300 . 4.300 4.380 4.359 4.420 0.120 17 0 "[ . 1 . 2]" 1
139 1 15 ARG HG2 1 16 CYS H 3.270 . 4.250 4.135 3.975 4.254 0.004 6 0 "[ . 1 . 2]" 1
140 1 15 ARG HG2 1 22 TYR QD 3.840 . 4.990 3.684 3.558 4.500 . 0 0 "[ . 1 . 2]" 1
141 1 15 ARG HG3 1 16 CYS H 3.650 . 4.750 4.743 4.599 4.783 0.033 20 0 "[ . 1 . 2]" 1
142 1 15 ARG HG3 1 22 TYR QD 3.840 . 4.990 2.018 1.898 2.950 . 0 0 "[ . 1 . 2]" 1
143 1 16 CYS H 1 17 ARG H 2.630 . 3.420 2.549 2.516 2.636 . 0 0 "[ . 1 . 2]" 1
144 1 16 CYS HA 1 22 TYR QB 3.280 . 4.260 4.110 3.878 4.196 . 0 0 "[ . 1 . 2]" 1
145 1 16 CYS HA 1 23 ARG QB 2.680 . 3.480 3.383 2.609 3.575 0.095 20 0 "[ . 1 . 2]" 1
146 1 16 CYS QB 1 24 LEU QD 3.710 . 4.820 5.002 4.957 5.019 0.199 12 0 "[ . 1 . 2]" 1
147 1 16 CYS HB3 1 17 ARG H 2.760 . 3.590 3.715 3.504 3.752 0.162 2 0 "[ . 1 . 2]" 1
148 1 17 ARG H 1 18 THR H 2.630 . 3.420 2.626 2.367 2.685 . 0 0 "[ . 1 . 2]" 1
149 1 17 ARG HA 1 18 THR H 3.160 . 4.110 3.477 3.473 3.484 . 0 0 "[ . 1 . 2]" 1
150 1 17 ARG HA 1 18 THR MG 3.250 . 4.230 4.565 4.547 4.595 0.365 17 0 "[ . 1 . 2]" 1
151 1 17 ARG QB 1 18 THR H 2.870 . 3.730 2.323 2.315 2.336 . 0 0 "[ . 1 . 2]" 1
152 1 17 ARG QB 1 18 THR HB 2.000 . 2.600 3.015 3.003 3.025 0.425 14 0 "[ . 1 . 2]" 1
153 1 17 ARG QB 1 18 THR MG 2.650 . 3.450 2.465 2.426 2.530 . 0 0 "[ . 1 . 2]" 1
154 1 17 ARG QB 1 19 SER H 3.920 . 5.100 4.143 4.126 4.164 . 0 0 "[ . 1 . 2]" 1
155 1 17 ARG QD 1 18 THR MG 3.460 . 4.500 3.999 3.669 4.465 . 0 0 "[ . 1 . 2]" 1
156 1 18 THR H 1 19 SER H 2.550 . 3.320 2.086 2.073 2.105 . 0 0 "[ . 1 . 2]" 1
157 1 18 THR HA 1 19 SER H 3.230 . 4.200 3.517 3.512 3.523 . 0 0 "[ . 1 . 2]" 1
158 1 19 SER QB 1 22 TYR HB2 2.820 . 3.670 2.420 1.946 2.865 . 0 0 "[ . 1 . 2]" 1
159 1 19 SER QB 1 22 TYR HB3 3.330 . 4.330 3.910 3.411 4.339 0.009 14 0 "[ . 1 . 2]" 1
160 1 19 SER HB3 1 22 TYR H 3.490 . 4.540 2.897 2.463 3.613 . 0 0 "[ . 1 . 2]" 1
161 1 19 SER HB3 1 22 TYR QD 3.620 . 4.700 2.996 2.107 3.805 . 0 0 "[ . 1 . 2]" 1
162 1 20 MET HA 1 23 ARG H 2.920 . 3.800 3.603 3.490 3.799 . 0 0 "[ . 1 . 2]" 1
163 1 20 MET HA 1 24 LEU H 3.500 . 4.550 4.459 4.252 4.600 0.050 20 0 "[ . 1 . 2]" 1
164 1 20 MET HA 1 24 LEU QD 3.360 . 4.360 3.219 3.053 3.432 . 0 0 "[ . 1 . 2]" 1
165 1 20 MET QB 1 24 LEU QD 3.000 . 3.900 3.115 2.617 3.640 . 0 0 "[ . 1 . 2]" 1
166 1 20 MET HG2 1 24 LEU QD 3.100 . 4.030 3.500 2.770 4.039 0.009 20 0 "[ . 1 . 2]" 1
167 1 20 MET HG3 1 24 LEU QD 3.080 . 4.010 3.909 3.386 4.032 0.022 17 0 "[ . 1 . 2]" 1
168 1 21 LYS HA 1 25 ASN H 3.500 . 4.550 3.110 2.921 3.480 . 0 0 "[ . 1 . 2]" 1
169 1 21 LYS HB2 1 22 TYR H 3.360 . 4.370 3.773 3.391 4.142 . 0 0 "[ . 1 . 2]" 1
170 1 21 LYS HB3 1 22 TYR H 2.920 . 3.800 2.524 2.143 3.128 . 0 0 "[ . 1 . 2]" 1
171 1 21 LYS QD 1 26 LEU H 4.080 . 5.300 4.828 3.840 5.318 0.018 6 0 "[ . 1 . 2]" 1
172 1 21 LYS QD 1 26 LEU QD 3.240 . 4.210 2.930 1.896 4.236 0.026 15 0 "[ . 1 . 2]" 1
173 1 21 LYS HE2 1 26 LEU MD1 3.650 . 4.750 3.889 1.934 4.727 . 0 0 "[ . 1 . 2]" 1
174 1 21 LYS HE3 1 26 LEU MD1 3.650 . 4.750 3.972 2.688 4.529 . 0 0 "[ . 1 . 2]" 1
175 1 21 LYS QG 1 26 LEU H 4.110 . 5.340 4.059 3.613 4.758 . 0 0 "[ . 1 . 2]" 1
176 1 21 LYS QG 1 26 LEU QD 3.170 . 4.120 2.836 2.093 4.140 0.020 16 0 "[ . 1 . 2]" 1
177 1 22 TYR H 1 23 ARG H 3.000 . 3.900 2.666 2.414 2.900 . 0 0 "[ . 1 . 2]" 1
178 1 22 TYR H 1 26 LEU QD 4.320 . 5.620 3.746 3.392 4.540 . 0 0 "[ . 1 . 2]" 1
179 1 22 TYR HA 1 26 LEU QD 2.900 . 3.800 2.094 1.839 2.572 . 0 0 "[ . 1 . 2]" 1
180 1 22 TYR HB2 1 23 ARG H 3.000 . 3.900 2.971 2.610 3.067 . 0 0 "[ . 1 . 2]" 1
181 1 22 TYR HB3 1 23 ARG H 3.080 . 4.000 3.678 3.212 3.907 . 0 0 "[ . 1 . 2]" 1
182 1 22 TYR QD 1 23 ARG H 3.240 . 4.210 4.306 4.225 4.334 0.124 1 0 "[ . 1 . 2]" 1
183 1 22 TYR QD 1 26 LEU MD1 4.140 . 5.380 3.439 2.766 4.723 . 0 0 "[ . 1 . 2]" 1
184 1 22 TYR QE 1 26 LEU MD1 3.950 . 5.140 4.011 3.373 4.898 . 0 0 "[ . 1 . 2]" 1
185 1 23 ARG H 1 24 LEU H 2.600 . 3.380 2.822 2.721 3.160 . 0 0 "[ . 1 . 2]" 1
186 1 23 ARG HA 1 24 LEU H 3.330 . 4.330 3.557 3.548 3.561 . 0 0 "[ . 1 . 2]" 1
187 1 23 ARG HA 1 31 CYS HB2 2.500 . 3.250 3.115 2.924 3.274 0.024 19 0 "[ . 1 . 2]" 1
188 1 23 ARG HA 1 31 CYS HB3 2.500 . 3.250 2.483 2.314 3.293 0.043 17 0 "[ . 1 . 2]" 1
189 1 23 ARG HB2 1 24 LEU H 3.190 . 4.150 2.132 2.023 2.189 . 0 0 "[ . 1 . 2]" 1
190 1 23 ARG HD2 1 24 LEU H 4.070 . 5.290 4.272 3.640 4.475 . 0 0 "[ . 1 . 2]" 1
191 1 23 ARG HD2 1 24 LEU MD1 3.390 . 4.410 3.571 3.465 3.706 . 0 0 "[ . 1 . 2]" 1
192 1 23 ARG HD2 1 24 LEU MD2 3.440 . 4.470 2.644 2.447 2.770 . 0 0 "[ . 1 . 2]" 1
193 1 23 ARG HD3 1 24 LEU MD1 3.330 . 4.330 4.099 3.668 4.246 . 0 0 "[ . 1 . 2]" 1
194 1 23 ARG HD3 1 24 LEU MD2 3.280 . 4.260 3.818 3.036 4.036 . 0 0 "[ . 1 . 2]" 1
195 1 23 ARG QG 1 33 THR MG 3.600 . 4.670 3.750 3.286 4.702 0.032 17 0 "[ . 1 . 2]" 1
196 1 24 LEU H 1 25 ASN H 2.520 . 3.280 2.350 2.291 2.423 . 0 0 "[ . 1 . 2]" 1
197 1 24 LEU HA 1 25 ASN H 3.300 . 4.290 3.533 3.514 3.552 . 0 0 "[ . 1 . 2]" 1
198 1 24 LEU HA 1 28 LYS QG 2.900 . 3.800 3.842 3.817 3.857 0.057 7 0 "[ . 1 . 2]" 1
199 1 24 LEU QB 1 25 ASN QB 2.690 . 3.500 3.653 3.622 3.673 0.173 17 0 "[ . 1 . 2]" 1
200 1 24 LEU HB2 1 25 ASN H 3.460 . 4.500 2.564 2.510 2.604 . 0 0 "[ . 1 . 2]" 1
201 1 24 LEU HB3 1 25 ASN H 3.110 . 4.040 3.804 3.762 3.845 . 0 0 "[ . 1 . 2]" 1
202 1 24 LEU QD 1 28 LYS QE 3.820 . 4.970 3.570 2.406 4.965 . 0 0 "[ . 1 . 2]" 1
203 1 24 LEU QD 1 31 CYS QB 4.100 . 5.330 4.791 4.723 4.953 . 0 0 "[ . 1 . 2]" 1
204 1 24 LEU QD 1 33 THR HB 3.000 . 3.900 3.968 3.933 4.017 0.117 17 0 "[ . 1 . 2]" 1
205 1 24 LEU HG 1 25 ASN H 3.820 . 4.970 4.989 4.954 5.028 0.058 17 0 "[ . 1 . 2]" 1
206 1 25 ASN H 1 26 LEU H 2.510 . 3.260 2.658 2.600 2.704 . 0 0 "[ . 1 . 2]" 1
207 1 25 ASN HA 1 26 LEU H 3.430 . 4.460 3.550 3.531 3.560 . 0 0 "[ . 1 . 2]" 1
208 1 25 ASN QB 1 26 LEU H 2.390 . 3.110 2.695 2.650 2.763 . 0 0 "[ . 1 . 2]" 1
209 1 26 LEU H 1 27 CYS H 3.000 . 3.900 3.611 3.400 3.902 0.002 16 0 "[ . 1 . 2]" 1
210 1 26 LEU HA 1 27 CYS H 3.280 . 4.260 3.401 3.263 3.481 . 0 0 "[ . 1 . 2]" 1
211 1 26 LEU MD1 1 27 CYS H 4.390 . 5.710 4.133 3.723 4.260 . 0 0 "[ . 1 . 2]" 1
212 1 26 LEU MD2 1 27 CYS H 4.440 . 5.770 3.407 2.500 3.582 . 0 0 "[ . 1 . 2]" 1
213 1 26 LEU HG 1 27 CYS H 3.560 . 4.630 3.864 2.381 4.224 . 0 0 "[ . 1 . 2]" 1
214 1 27 CYS HA 1 28 LYS H 2.890 . 3.760 2.229 2.211 2.243 . 0 0 "[ . 1 . 2]" 1
215 1 27 CYS HA 1 29 LYS H 3.520 . 4.580 4.514 4.467 4.534 . 0 0 "[ . 1 . 2]" 1
216 1 27 CYS HA 1 30 THR H 3.800 . 4.940 5.046 5.006 5.067 0.127 11 0 "[ . 1 . 2]" 1
217 1 27 CYS HB2 1 28 LYS H 3.690 . 4.800 2.954 2.818 3.765 . 0 0 "[ . 1 . 2]" 1
218 1 27 CYS HB2 1 29 LYS H 3.760 . 4.890 3.776 3.582 4.670 . 0 0 "[ . 1 . 2]" 1
219 1 27 CYS HB2 1 30 THR H 3.350 . 4.360 3.042 2.896 3.868 . 0 0 "[ . 1 . 2]" 1
220 1 27 CYS HB2 1 30 THR HB 2.800 . 3.640 2.474 2.235 2.524 . 0 0 "[ . 1 . 2]" 1
221 1 27 CYS HB2 1 30 THR MG 3.210 . 4.170 4.025 3.605 4.118 . 0 0 "[ . 1 . 2]" 1
222 1 27 CYS HB2 1 31 CYS H 3.290 . 4.280 3.243 2.409 3.461 . 0 0 "[ . 1 . 2]" 1
223 1 27 CYS HB3 1 30 THR H 3.770 . 4.900 4.334 3.088 4.577 . 0 0 "[ . 1 . 2]" 1
224 1 27 CYS HB3 1 30 THR HB 2.800 . 3.640 2.985 2.257 3.128 . 0 0 "[ . 1 . 2]" 1
225 1 27 CYS HB3 1 30 THR MG 3.230 . 4.200 4.117 3.840 4.201 0.001 4 0 "[ . 1 . 2]" 1
226 1 27 CYS HB3 1 31 CYS H 3.540 . 4.600 4.301 3.364 4.474 . 0 0 "[ . 1 . 2]" 1
227 1 28 LYS H 1 29 LYS H 2.810 . 3.650 2.555 2.525 2.575 . 0 0 "[ . 1 . 2]" 1
228 1 28 LYS H 1 30 THR H 3.850 . 5.010 4.103 4.025 4.145 . 0 0 "[ . 1 . 2]" 1
229 1 28 LYS H 1 31 CYS H 3.450 . 4.490 4.644 4.523 4.675 0.185 15 0 "[ . 1 . 2]" 1
230 1 28 LYS HA 1 29 LYS H 3.430 . 4.460 3.548 3.541 3.555 . 0 0 "[ . 1 . 2]" 1
231 1 28 LYS QB 1 34 CYS HA 2.830 . 3.680 3.629 2.634 3.715 0.035 19 0 "[ . 1 . 2]" 1
232 1 28 LYS QG 1 33 THR H 4.040 . 5.250 6.864 6.679 7.095 1.845 17 20 [-***************+***] 1
233 1 29 LYS H 1 30 THR H 2.410 . 3.130 2.686 2.612 2.730 . 0 0 "[ . 1 . 2]" 1
234 1 29 LYS H 1 31 CYS H 3.360 . 4.370 4.061 4.007 4.085 . 0 0 "[ . 1 . 2]" 1
235 1 29 LYS HA 1 30 THR H 3.220 . 4.190 3.587 3.563 3.599 . 0 0 "[ . 1 . 2]" 1
236 1 29 LYS QB 1 30 THR H 2.550 . 3.310 2.356 2.297 2.398 . 0 0 "[ . 1 . 2]" 1
237 1 29 LYS QB 1 31 CYS H 3.930 . 5.110 4.576 4.560 4.609 . 0 0 "[ . 1 . 2]" 1
238 1 29 LYS QD 1 30 THR H 3.840 . 4.990 4.553 4.509 4.587 . 0 0 "[ . 1 . 2]" 1
239 1 29 LYS QD 1 32 GLY H 4.110 . 5.340 4.323 4.195 4.463 . 0 0 "[ . 1 . 2]" 1
240 1 29 LYS QD 1 33 THR H 3.480 . 4.520 3.973 3.627 4.043 . 0 0 "[ . 1 . 2]" 1
241 1 29 LYS QG 1 30 THR H 2.750 . 3.580 3.090 3.015 3.145 . 0 0 "[ . 1 . 2]" 1
242 1 29 LYS QG 1 31 CYS H 3.950 . 5.130 4.665 4.642 4.682 . 0 0 "[ . 1 . 2]" 1
243 1 29 LYS QG 1 32 GLY H 3.940 . 5.120 4.108 4.078 4.145 . 0 0 "[ . 1 . 2]" 1
244 1 29 LYS QG 1 34 CYS H 4.080 . 5.300 4.789 4.771 4.799 . 0 0 "[ . 1 . 2]" 1
245 1 30 THR H 1 31 CYS H 2.670 . 3.470 2.906 2.885 2.970 . 0 0 "[ . 1 . 2]" 1
246 1 30 THR H 1 32 GLY H 3.840 . 4.990 4.138 4.109 4.172 . 0 0 "[ . 1 . 2]" 1
247 1 30 THR HB 1 31 CYS H 2.680 . 3.480 2.922 2.835 2.971 . 0 0 "[ . 1 . 2]" 1
248 1 30 THR MG 1 31 CYS H 3.350 . 4.360 3.697 3.645 3.715 . 0 0 "[ . 1 . 2]" 1
249 1 31 CYS HA 1 32 GLY H 3.220 . 4.190 3.366 3.353 3.396 . 0 0 "[ . 1 . 2]" 1
250 1 31 CYS HB2 1 32 GLY H 3.690 . 4.800 4.301 4.231 4.329 . 0 0 "[ . 1 . 2]" 1
251 1 31 CYS HB2 1 33 THR MG 3.100 . 4.030 4.061 4.020 4.197 0.167 17 0 "[ . 1 . 2]" 1
252 1 31 CYS HB3 1 33 THR MG 3.260 . 4.240 2.628 2.520 4.260 0.020 17 0 "[ . 1 . 2]" 1
253 1 32 GLY H 1 33 THR H 2.430 . 3.160 2.508 2.430 2.736 . 0 0 "[ . 1 . 2]" 1
254 1 32 GLY QA 1 33 THR H 2.690 . 3.500 2.656 2.450 2.762 . 0 0 "[ . 1 . 2]" 1
255 1 33 THR H 1 34 CYS H 2.400 . 3.120 1.835 1.759 1.873 0.041 1 0 "[ . 1 . 2]" 1
256 1 33 THR HA 1 34 CYS H 2.870 . 3.730 3.517 3.500 3.526 . 0 0 "[ . 1 . 2]" 1
257 1 33 THR HB 1 34 CYS H 3.090 . 4.020 4.101 4.044 4.141 0.121 7 0 "[ . 1 . 2]" 1
258 1 33 THR MG 1 34 CYS H 3.860 . 5.020 2.299 2.211 2.371 . 0 0 "[ . 1 . 2]" 1
259 1 33 THR MG 1 34 CYS HB3 3.460 . 4.500 4.363 4.156 4.552 0.052 10 0 "[ . 1 . 2]" 1
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