NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
574428 |
2mg9   |
19593 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mg9
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 232
_Distance_constraint_stats_list.Viol_count 372
_Distance_constraint_stats_list.Viol_total 305.782
_Distance_constraint_stats_list.Viol_max 0.180
_Distance_constraint_stats_list.Viol_rms 0.0153
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0033
_Distance_constraint_stats_list.Viol_average_violations_only 0.0411
_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 THR 0.381 0.129 11 0 "[ . 1 . 2]"
1 3 ASN 1.306 0.145 17 0 "[ . 1 . 2]"
1 4 GLU 0.497 0.074 11 0 "[ . 1 . 2]"
1 5 CYS 2.361 0.180 18 0 "[ . 1 . 2]"
1 6 LEU 4.789 0.180 18 0 "[ . 1 . 2]"
1 7 ASP 2.368 0.172 10 0 "[ . 1 . 2]"
1 8 ASN 2.215 0.145 8 0 "[ . 1 . 2]"
1 9 ASN 2.761 0.145 8 0 "[ . 1 . 2]"
1 10 GLY 0.090 0.055 13 0 "[ . 1 . 2]"
1 11 GLY 0.058 0.031 19 0 "[ . 1 . 2]"
1 12 CYS 0.912 0.090 18 0 "[ . 1 . 2]"
1 13 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 HIS 0.784 0.115 19 0 "[ . 1 . 2]"
1 15 VAL 0.588 0.115 19 0 "[ . 1 . 2]"
1 16 CYS 2.011 0.148 11 0 "[ . 1 . 2]"
1 17 ASN 1.528 0.148 11 0 "[ . 1 . 2]"
1 18 ASP 0.274 0.041 2 0 "[ . 1 . 2]"
1 19 LEU 1.513 0.090 6 0 "[ . 1 . 2]"
1 20 LYS 0.700 0.055 8 0 "[ . 1 . 2]"
1 21 ILE 1.824 0.110 12 0 "[ . 1 . 2]"
1 22 GLY 1.065 0.110 12 0 "[ . 1 . 2]"
1 23 TYR 0.690 0.090 6 0 "[ . 1 . 2]"
1 24 GLU 0.473 0.061 17 0 "[ . 1 . 2]"
1 25 CYS 0.156 0.034 8 0 "[ . 1 . 2]"
1 26 LEU 1.232 0.091 17 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 THR HA 1 3 ASN H 2.650 . 2.650 2.208 2.047 2.779 0.129 11 0 "[ . 1 . 2]" 1
2 1 2 THR HB 1 3 ASN H 5.160 . 5.160 4.221 3.145 4.517 . 0 0 "[ . 1 . 2]" 1
3 1 2 THR MG 1 3 ASN H 5.190 . 5.190 3.712 2.570 4.319 . 0 0 "[ . 1 . 2]" 1
4 1 2 THR MG 1 4 GLU H 5.190 . 5.190 4.123 3.194 5.232 0.042 3 0 "[ . 1 . 2]" 1
5 1 2 THR MG 1 4 GLU HA 5.620 . 5.620 4.640 3.079 5.694 0.074 11 0 "[ . 1 . 2]" 1
6 1 2 THR MG 1 4 GLU QG 4.380 . 4.380 3.702 2.180 4.430 0.050 15 0 "[ . 1 . 2]" 1
7 1 3 ASN HA 1 4 GLU H 2.490 . 2.490 2.162 2.079 2.296 . 0 0 "[ . 1 . 2]" 1
8 1 3 ASN HA 1 5 CYS H 3.670 . 3.670 3.522 3.344 3.683 0.013 19 0 "[ . 1 . 2]" 1
9 1 3 ASN HB2 1 4 GLU H 4.540 . 4.540 4.492 4.343 4.599 0.059 12 0 "[ . 1 . 2]" 1
10 1 3 ASN HB2 1 6 LEU QB 4.680 . 4.680 4.404 3.186 4.751 0.071 1 0 "[ . 1 . 2]" 1
11 1 3 ASN HB2 1 6 LEU QD 4.720 . 4.720 3.422 2.793 4.424 . 0 0 "[ . 1 . 2]" 1
12 1 3 ASN HB2 1 6 LEU HG 5.500 . 5.500 4.199 3.379 5.538 0.038 17 0 "[ . 1 . 2]" 1
13 1 3 ASN HB3 1 4 GLU H 4.450 . 4.450 4.375 4.223 4.455 0.005 18 0 "[ . 1 . 2]" 1
14 1 3 ASN HB3 1 6 LEU QB 3.790 . 3.790 2.948 1.948 3.757 . 0 0 "[ . 1 . 2]" 1
15 1 3 ASN HB3 1 6 LEU QD 4.080 . 4.080 2.410 2.010 4.013 . 0 0 "[ . 1 . 2]" 1
16 1 3 ASN HB3 1 6 LEU HG 5.500 . 5.500 2.977 2.113 4.631 . 0 0 "[ . 1 . 2]" 1
17 1 3 ASN HD21 1 6 LEU MD1 5.340 . 5.340 3.796 2.124 5.299 . 0 0 "[ . 1 . 2]" 1
18 1 3 ASN HD21 1 6 LEU QD 4.640 . 4.640 3.043 1.895 4.553 . 0 0 "[ . 1 . 2]" 1
19 1 3 ASN HD21 1 6 LEU MD2 5.340 . 5.340 3.687 2.131 5.267 . 0 0 "[ . 1 . 2]" 1
20 1 3 ASN HD21 1 6 LEU HG 4.170 . 4.170 3.491 1.618 4.315 0.145 17 0 "[ . 1 . 2]" 1
21 1 3 ASN HD21 1 18 ASP HB2 5.500 . 5.500 4.273 2.316 4.996 . 0 0 "[ . 1 . 2]" 1
22 1 3 ASN HD22 1 5 CYS HB2 4.510 . 4.510 3.172 1.807 4.083 . 0 0 "[ . 1 . 2]" 1
23 1 3 ASN HD22 1 6 LEU MD1 5.310 . 5.310 4.224 2.395 5.335 0.025 14 0 "[ . 1 . 2]" 1
24 1 3 ASN HD22 1 6 LEU QD 4.430 . 4.430 3.203 1.802 4.222 . 0 0 "[ . 1 . 2]" 1
25 1 3 ASN HD22 1 6 LEU MD2 5.310 . 5.310 3.558 1.803 5.359 0.049 15 0 "[ . 1 . 2]" 1
26 1 3 ASN HD22 1 18 ASP HB2 4.660 . 4.660 3.539 2.695 4.018 . 0 0 "[ . 1 . 2]" 1
27 1 3 ASN HD22 1 18 ASP HB3 4.540 . 4.540 3.648 2.624 4.581 0.041 2 0 "[ . 1 . 2]" 1
28 1 4 GLU H 1 5 CYS H 3.080 . 3.080 2.583 2.352 2.838 . 0 0 "[ . 1 . 2]" 1
29 1 4 GLU HA 1 5 CYS H 3.520 . 3.520 3.456 3.373 3.504 . 0 0 "[ . 1 . 2]" 1
30 1 4 GLU HA 1 6 LEU H 4.170 . 4.170 4.009 3.805 4.197 0.027 16 0 "[ . 1 . 2]" 1
31 1 4 GLU HA 1 7 ASP H 4.140 . 4.140 3.665 3.474 4.102 . 0 0 "[ . 1 . 2]" 1
32 1 4 GLU QB 1 5 CYS H 4.740 . 4.740 2.833 2.579 3.201 . 0 0 "[ . 1 . 2]" 1
33 1 4 GLU QB 1 23 TYR QB 4.680 . 4.680 2.419 2.002 2.949 . 0 0 "[ . 1 . 2]" 1
34 1 4 GLU QB 1 23 TYR QD 7.360 . 7.360 2.810 2.196 3.291 . 0 0 "[ . 1 . 2]" 1
35 1 4 GLU QB 1 23 TYR QE 7.550 . 7.550 3.499 3.018 4.230 . 0 0 "[ . 1 . 2]" 1
36 1 4 GLU QG 1 23 TYR QD 5.590 . 5.590 2.360 2.027 3.059 . 0 0 "[ . 1 . 2]" 1
37 1 4 GLU QG 1 23 TYR QE 5.650 . 5.650 3.068 2.586 3.514 . 0 0 "[ . 1 . 2]" 1
38 1 5 CYS H 1 6 LEU H 2.900 . 2.900 2.527 2.248 2.795 . 0 0 "[ . 1 . 2]" 1
39 1 5 CYS H 1 18 ASP HB2 5.070 . 5.070 2.935 2.338 3.595 . 0 0 "[ . 1 . 2]" 1
40 1 5 CYS H 1 18 ASP HB3 5.500 . 5.500 4.601 3.992 5.328 . 0 0 "[ . 1 . 2]" 1
41 1 5 CYS HA 1 7 ASP H 4.690 . 4.690 3.856 3.650 4.189 . 0 0 "[ . 1 . 2]" 1
42 1 5 CYS HA 1 9 ASN H 4.940 . 4.940 4.283 3.994 4.548 . 0 0 "[ . 1 . 2]" 1
43 1 5 CYS HA 1 10 GLY H 3.270 . 3.270 2.676 2.448 2.872 . 0 0 "[ . 1 . 2]" 1
44 1 5 CYS HA 1 10 GLY QA 3.650 . 3.650 2.500 2.244 2.768 . 0 0 "[ . 1 . 2]" 1
45 1 5 CYS HA 1 16 CYS HB3 5.500 . 5.500 3.518 3.094 3.855 . 0 0 "[ . 1 . 2]" 1
46 1 5 CYS HB2 1 6 LEU H 4.050 . 4.050 2.903 2.721 3.023 . 0 0 "[ . 1 . 2]" 1
47 1 5 CYS HB2 1 16 CYS HB2 5.500 . 5.500 5.252 5.096 5.399 . 0 0 "[ . 1 . 2]" 1
48 1 5 CYS HB2 1 16 CYS HB3 3.950 . 3.950 3.872 3.636 4.035 0.085 18 0 "[ . 1 . 2]" 1
49 1 5 CYS HB3 1 6 LEU H 3.710 . 3.710 3.819 3.780 3.890 0.180 18 0 "[ . 1 . 2]" 1
50 1 5 CYS HB3 1 9 ASN HA 3.790 . 3.790 3.522 3.008 3.796 0.006 13 0 "[ . 1 . 2]" 1
51 1 5 CYS HB3 1 16 CYS HB3 2.930 . 2.930 2.356 2.090 2.656 . 0 0 "[ . 1 . 2]" 1
52 1 6 LEU HA 1 9 ASN H 5.130 . 5.130 4.450 3.928 4.892 . 0 0 "[ . 1 . 2]" 1
53 1 6 LEU HB2 1 7 ASP H 3.580 . 3.580 3.144 2.748 3.717 0.137 13 0 "[ . 1 . 2]" 1
54 1 6 LEU HB3 1 7 ASP H 3.580 . 3.580 3.480 2.528 3.752 0.172 10 0 "[ . 1 . 2]" 1
55 1 6 LEU QD 1 7 ASP H 6.420 . 6.420 3.930 2.377 4.256 . 0 0 "[ . 1 . 2]" 1
56 1 7 ASP H 1 8 ASN H 4.420 . 4.420 4.153 3.915 4.361 . 0 0 "[ . 1 . 2]" 1
57 1 7 ASP H 1 9 ASN H 4.010 . 4.010 4.011 3.777 4.066 0.056 6 0 "[ . 1 . 2]" 1
58 1 7 ASP H 1 10 GLY H 3.760 . 3.760 3.587 3.257 3.815 0.055 13 0 "[ . 1 . 2]" 1
59 1 7 ASP HA 1 8 ASN H 2.460 . 2.460 2.127 2.033 2.214 . 0 0 "[ . 1 . 2]" 1
60 1 7 ASP HB2 1 8 ASN H 4.760 . 4.760 4.399 4.190 4.522 . 0 0 "[ . 1 . 2]" 1
61 1 7 ASP HB3 1 8 ASN H 4.380 . 4.380 4.367 4.234 4.418 0.038 11 0 "[ . 1 . 2]" 1
62 1 8 ASN H 1 9 ASN H 3.210 . 3.210 2.572 2.437 2.746 . 0 0 "[ . 1 . 2]" 1
63 1 8 ASN HA 1 9 ASN H 2.870 . 2.870 2.783 2.576 2.889 0.019 5 0 "[ . 1 . 2]" 1
64 1 8 ASN QB 1 11 GLY H 3.470 . 3.470 3.123 2.778 3.480 0.010 14 0 "[ . 1 . 2]" 1
65 1 8 ASN HB2 1 9 ASN H 4.170 . 4.170 4.152 4.002 4.315 0.145 8 0 "[ . 1 . 2]" 1
66 1 8 ASN HB3 1 9 ASN H 4.170 . 4.170 4.130 3.818 4.268 0.098 12 0 "[ . 1 . 2]" 1
67 1 9 ASN H 1 10 GLY H 3.170 . 3.170 2.657 2.569 2.819 . 0 0 "[ . 1 . 2]" 1
68 1 9 ASN H 1 10 GLY QA 5.260 . 5.260 4.543 4.463 4.682 . 0 0 "[ . 1 . 2]" 1
69 1 9 ASN H 1 11 GLY H 4.690 . 4.690 4.049 3.848 4.206 . 0 0 "[ . 1 . 2]" 1
70 1 9 ASN HA 1 10 GLY H 3.210 . 3.210 2.842 2.741 2.953 . 0 0 "[ . 1 . 2]" 1
71 1 9 ASN HA 1 11 GLY H 4.420 . 4.420 4.209 4.146 4.356 . 0 0 "[ . 1 . 2]" 1
72 1 9 ASN HA 1 16 CYS HB2 4.910 . 4.910 3.945 3.590 4.369 . 0 0 "[ . 1 . 2]" 1
73 1 9 ASN QB 1 11 GLY H 3.540 . 3.540 3.357 3.139 3.571 0.031 19 0 "[ . 1 . 2]" 1
74 1 9 ASN QB 1 12 CYS H 3.480 . 3.480 3.309 2.924 3.518 0.038 14 0 "[ . 1 . 2]" 1
75 1 9 ASN HD21 1 12 CYS H 4.970 . 4.970 3.791 2.886 4.378 . 0 0 "[ . 1 . 2]" 1
76 1 9 ASN HD21 1 12 CYS HB2 3.760 . 3.760 3.318 2.461 3.792 0.032 16 0 "[ . 1 . 2]" 1
77 1 9 ASN HD21 1 12 CYS HB3 5.070 . 5.070 4.382 3.878 4.875 . 0 0 "[ . 1 . 2]" 1
78 1 9 ASN HD21 1 15 VAL HA 5.500 . 5.500 4.855 4.507 5.310 . 0 0 "[ . 1 . 2]" 1
79 1 9 ASN HD21 1 16 CYS H 5.500 . 5.500 4.699 4.272 5.006 . 0 0 "[ . 1 . 2]" 1
80 1 9 ASN HD21 1 16 CYS HB2 5.500 . 5.500 3.895 2.868 4.667 . 0 0 "[ . 1 . 2]" 1
81 1 9 ASN HD22 1 12 CYS H 5.500 . 5.500 4.765 4.217 5.022 . 0 0 "[ . 1 . 2]" 1
82 1 9 ASN HD22 1 12 CYS HB2 3.830 . 3.830 3.434 2.695 3.879 0.049 19 0 "[ . 1 . 2]" 1
83 1 9 ASN HD22 1 12 CYS HB3 5.410 . 5.410 4.364 3.964 4.815 . 0 0 "[ . 1 . 2]" 1
84 1 9 ASN HD22 1 15 VAL HA 4.350 . 4.350 3.192 2.822 3.615 . 0 0 "[ . 1 . 2]" 1
85 1 9 ASN HD22 1 15 VAL QG 7.600 . 7.600 4.329 4.006 4.659 . 0 0 "[ . 1 . 2]" 1
86 1 9 ASN HD22 1 16 CYS H 4.760 . 4.760 3.176 2.801 3.435 . 0 0 "[ . 1 . 2]" 1
87 1 9 ASN HD22 1 16 CYS HB2 5.500 . 5.500 3.285 2.748 3.975 . 0 0 "[ . 1 . 2]" 1
88 1 9 ASN HD22 1 16 CYS HB3 5.500 . 5.500 4.149 3.285 4.728 . 0 0 "[ . 1 . 2]" 1
89 1 10 GLY H 1 11 GLY H 2.800 . 2.800 2.600 2.459 2.754 . 0 0 "[ . 1 . 2]" 1
90 1 10 GLY QA 1 12 CYS H 3.620 . 3.620 3.285 3.102 3.458 . 0 0 "[ . 1 . 2]" 1
91 1 10 GLY QA 1 23 TYR QE 6.270 . 6.270 3.237 2.581 4.590 . 0 0 "[ . 1 . 2]" 1
92 1 10 GLY HA2 1 11 GLY H 3.390 . 3.390 3.232 3.161 3.355 . 0 0 "[ . 1 . 2]" 1
93 1 10 GLY HA2 1 23 TYR QD 7.630 . 7.630 4.576 4.352 5.018 . 0 0 "[ . 1 . 2]" 1
94 1 10 GLY HA2 1 23 TYR QE 7.110 . 7.110 4.173 3.578 5.278 . 0 0 "[ . 1 . 2]" 1
95 1 10 GLY HA3 1 11 GLY H 3.390 . 3.390 3.296 3.186 3.371 . 0 0 "[ . 1 . 2]" 1
96 1 10 GLY HA3 1 23 TYR QD 7.630 . 7.630 3.614 3.321 4.161 . 0 0 "[ . 1 . 2]" 1
97 1 10 GLY HA3 1 23 TYR QE 7.110 . 7.110 3.386 2.647 5.045 . 0 0 "[ . 1 . 2]" 1
98 1 11 GLY H 1 12 CYS H 2.770 . 2.770 2.325 2.140 2.453 . 0 0 "[ . 1 . 2]" 1
99 1 11 GLY QA 1 12 CYS H 3.000 . 3.000 2.887 2.809 2.923 . 0 0 "[ . 1 . 2]" 1
100 1 11 GLY HA2 1 12 CYS H 3.450 . 3.450 3.159 2.983 3.253 . 0 0 "[ . 1 . 2]" 1
101 1 11 GLY HA3 1 12 CYS H 3.450 . 3.450 3.349 3.251 3.453 0.003 18 0 "[ . 1 . 2]" 1
102 1 12 CYS H 1 16 CYS HB2 4.420 . 4.420 3.980 3.645 4.230 . 0 0 "[ . 1 . 2]" 1
103 1 12 CYS H 1 16 CYS HB3 5.500 . 5.500 5.511 5.309 5.590 0.090 18 0 "[ . 1 . 2]" 1
104 1 12 CYS HA 1 13 SER H 3.020 . 3.020 2.200 2.141 2.238 . 0 0 "[ . 1 . 2]" 1
105 1 12 CYS HA 1 25 CYS HB3 5.190 . 5.190 4.148 3.326 5.013 . 0 0 "[ . 1 . 2]" 1
106 1 12 CYS HB2 1 13 SER H 5.500 . 5.500 4.056 3.945 4.185 . 0 0 "[ . 1 . 2]" 1
107 1 12 CYS HB2 1 14 HIS H 4.850 . 4.850 3.716 3.396 4.190 . 0 0 "[ . 1 . 2]" 1
108 1 12 CYS HB3 1 13 SER H 5.040 . 5.040 3.124 2.890 3.450 . 0 0 "[ . 1 . 2]" 1
109 1 12 CYS HB3 1 16 CYS HB2 4.970 . 4.970 4.007 3.649 4.403 . 0 0 "[ . 1 . 2]" 1
110 1 12 CYS HB3 1 25 CYS HA 4.720 . 4.720 3.891 3.074 4.752 0.032 19 0 "[ . 1 . 2]" 1
111 1 12 CYS HB3 1 25 CYS HB3 3.980 . 3.980 2.471 2.123 2.898 . 0 0 "[ . 1 . 2]" 1
112 1 12 CYS HB3 1 26 LEU H 5.500 . 5.500 4.532 3.874 5.493 . 0 0 "[ . 1 . 2]" 1
113 1 13 SER QB 1 14 HIS H 5.300 . 5.300 3.203 2.810 3.750 . 0 0 "[ . 1 . 2]" 1
114 1 13 SER QB 1 14 HIS HD2 6.380 . 6.380 4.012 2.530 5.585 . 0 0 "[ . 1 . 2]" 1
115 1 14 HIS H 1 15 VAL H 4.720 . 4.720 4.350 4.245 4.451 . 0 0 "[ . 1 . 2]" 1
116 1 14 HIS HB2 1 15 VAL H 3.090 . 3.090 2.975 1.660 3.165 0.075 11 0 "[ . 1 . 2]" 1
117 1 14 HIS HB2 1 15 VAL HB 5.500 . 5.500 4.814 3.789 5.076 . 0 0 "[ . 1 . 2]" 1
118 1 14 HIS HB3 1 15 VAL H 3.090 . 3.090 1.941 1.767 3.205 0.115 19 0 "[ . 1 . 2]" 1
119 1 14 HIS HB3 1 15 VAL HB 5.500 . 5.500 4.037 3.842 5.514 0.014 19 0 "[ . 1 . 2]" 1
120 1 14 HIS HD2 1 26 LEU QD 7.380 . 7.380 7.363 7.151 7.471 0.091 17 0 "[ . 1 . 2]" 1
121 1 15 VAL H 1 15 VAL HB 2.650 . 2.650 2.565 2.473 2.652 0.002 1 0 "[ . 1 . 2]" 1
122 1 15 VAL H 1 26 LEU H 4.510 . 4.510 4.214 3.857 4.551 0.041 19 0 "[ . 1 . 2]" 1
123 1 15 VAL HA 1 16 CYS H 2.400 . 2.400 2.164 2.089 2.258 . 0 0 "[ . 1 . 2]" 1
124 1 15 VAL HB 1 16 CYS H 4.260 . 4.260 4.150 3.955 4.279 0.019 18 0 "[ . 1 . 2]" 1
125 1 15 VAL HB 1 26 LEU H 4.170 . 4.170 3.555 2.898 4.108 . 0 0 "[ . 1 . 2]" 1
126 1 15 VAL HB 1 26 LEU QB 4.150 . 4.150 2.332 1.931 2.793 . 0 0 "[ . 1 . 2]" 1
127 1 15 VAL HB 1 26 LEU HG 4.820 . 4.820 4.434 3.710 4.868 0.048 1 0 "[ . 1 . 2]" 1
128 1 15 VAL QG 1 16 CYS H 5.580 . 5.580 2.616 2.329 2.940 . 0 0 "[ . 1 . 2]" 1
129 1 16 CYS H 1 17 ASN H 4.790 . 4.790 4.415 4.247 4.529 . 0 0 "[ . 1 . 2]" 1
130 1 16 CYS HA 1 17 ASN H 2.460 . 2.460 2.177 2.005 2.286 . 0 0 "[ . 1 . 2]" 1
131 1 16 CYS HA 1 23 TYR QD 7.630 . 7.630 4.250 3.946 5.179 . 0 0 "[ . 1 . 2]" 1
132 1 16 CYS HA 1 23 TYR QE 7.630 . 7.630 5.410 4.787 6.812 . 0 0 "[ . 1 . 2]" 1
133 1 16 CYS HA 1 25 CYS HA 2.930 . 2.930 2.367 2.068 2.567 . 0 0 "[ . 1 . 2]" 1
134 1 16 CYS HA 1 26 LEU H 3.730 . 3.730 3.182 2.860 3.543 . 0 0 "[ . 1 . 2]" 1
135 1 16 CYS HA 1 26 LEU QD 7.600 . 7.600 4.567 3.690 5.207 . 0 0 "[ . 1 . 2]" 1
136 1 16 CYS HB2 1 17 ASN H 4.570 . 4.570 4.142 3.969 4.285 . 0 0 "[ . 1 . 2]" 1
137 1 16 CYS HB3 1 17 ASN H 3.830 . 3.830 3.895 3.852 3.978 0.148 11 0 "[ . 1 . 2]" 1
138 1 17 ASN H 1 18 ASP H 4.760 . 4.760 4.029 3.680 4.244 . 0 0 "[ . 1 . 2]" 1
139 1 17 ASN H 1 23 TYR QB 5.340 . 5.340 3.815 3.529 4.212 . 0 0 "[ . 1 . 2]" 1
140 1 17 ASN H 1 23 TYR QD 7.630 . 7.630 3.785 3.195 4.607 . 0 0 "[ . 1 . 2]" 1
141 1 17 ASN H 1 24 GLU H 3.980 . 3.980 3.050 2.738 3.250 . 0 0 "[ . 1 . 2]" 1
142 1 17 ASN H 1 24 GLU QG 5.170 . 5.170 3.717 2.892 4.399 . 0 0 "[ . 1 . 2]" 1
143 1 17 ASN H 1 25 CYS HA 3.730 . 3.730 3.071 2.634 3.563 . 0 0 "[ . 1 . 2]" 1
144 1 17 ASN H 1 26 LEU H 4.420 . 4.420 4.111 3.916 4.343 . 0 0 "[ . 1 . 2]" 1
145 1 17 ASN H 1 26 LEU QD 7.190 . 7.190 4.155 3.252 4.862 . 0 0 "[ . 1 . 2]" 1
146 1 17 ASN HA 1 18 ASP H 2.400 . 2.400 2.101 2.014 2.179 . 0 0 "[ . 1 . 2]" 1
147 1 17 ASN HB2 1 18 ASP H 4.380 . 4.380 4.338 4.066 4.414 0.034 16 0 "[ . 1 . 2]" 1
148 1 17 ASN HB3 1 18 ASP H 4.380 . 4.380 4.325 4.172 4.391 0.011 18 0 "[ . 1 . 2]" 1
149 1 17 ASN HB3 1 24 GLU QB 6.290 . 6.290 3.361 1.943 4.515 . 0 0 "[ . 1 . 2]" 1
150 1 17 ASN HB3 1 24 GLU QG 3.110 . 3.110 2.353 1.802 3.135 0.025 3 0 "[ . 1 . 2]" 1
151 1 17 ASN HB3 1 26 LEU HG 5.500 . 5.500 3.300 2.635 5.106 . 0 0 "[ . 1 . 2]" 1
152 1 17 ASN HD21 1 19 LEU MD2 4.070 . 4.070 2.634 1.977 3.179 . 0 0 "[ . 1 . 2]" 1
153 1 17 ASN HD21 1 24 GLU QG 4.090 . 4.090 2.619 1.963 3.327 . 0 0 "[ . 1 . 2]" 1
154 1 17 ASN HD22 1 19 LEU MD2 4.160 . 4.160 2.451 2.055 3.063 . 0 0 "[ . 1 . 2]" 1
155 1 17 ASN HD22 1 19 LEU HG 5.500 . 5.500 4.418 3.770 5.207 . 0 0 "[ . 1 . 2]" 1
156 1 17 ASN HD22 1 24 GLU QG 5.340 . 5.340 4.058 3.187 4.857 . 0 0 "[ . 1 . 2]" 1
157 1 18 ASP H 1 19 LEU H 4.570 . 4.570 4.370 4.028 4.544 . 0 0 "[ . 1 . 2]" 1
158 1 18 ASP H 1 19 LEU MD2 6.520 . 6.520 4.791 4.389 5.169 . 0 0 "[ . 1 . 2]" 1
159 1 18 ASP HA 1 19 LEU H 2.430 . 2.430 2.066 2.007 2.170 . 0 0 "[ . 1 . 2]" 1
160 1 18 ASP HA 1 23 TYR HB2 3.640 . 3.640 2.596 2.101 3.019 . 0 0 "[ . 1 . 2]" 1
161 1 18 ASP HA 1 23 TYR QB 2.900 . 2.900 2.406 2.006 2.759 . 0 0 "[ . 1 . 2]" 1
162 1 18 ASP HA 1 23 TYR HB3 3.640 . 3.640 2.880 2.495 3.500 . 0 0 "[ . 1 . 2]" 1
163 1 18 ASP HB2 1 19 LEU H 4.500 . 4.500 4.131 3.931 4.375 . 0 0 "[ . 1 . 2]" 1
164 1 18 ASP HB3 1 19 LEU H 4.500 . 4.500 4.296 3.795 4.473 . 0 0 "[ . 1 . 2]" 1
165 1 19 LEU H 1 20 LYS H 5.070 . 5.070 4.479 4.395 4.614 . 0 0 "[ . 1 . 2]" 1
166 1 19 LEU H 1 23 TYR HB2 3.950 . 3.950 3.404 2.876 3.795 . 0 0 "[ . 1 . 2]" 1
167 1 19 LEU H 1 23 TYR QB 3.160 . 3.160 2.909 2.373 3.169 0.009 14 0 "[ . 1 . 2]" 1
168 1 19 LEU H 1 23 TYR HB3 3.950 . 3.950 3.178 2.527 3.573 . 0 0 "[ . 1 . 2]" 1
169 1 19 LEU H 1 24 GLU H 4.820 . 4.820 3.807 3.221 4.253 . 0 0 "[ . 1 . 2]" 1
170 1 19 LEU HA 1 20 LYS H 2.770 . 2.770 2.472 2.359 2.675 . 0 0 "[ . 1 . 2]" 1
171 1 19 LEU HA 1 21 ILE H 5.190 . 5.190 4.496 3.948 4.862 . 0 0 "[ . 1 . 2]" 1
172 1 19 LEU HB2 1 20 LYS H 3.390 . 3.390 3.390 3.137 3.445 0.055 8 0 "[ . 1 . 2]" 1
173 1 19 LEU HB2 1 21 ILE H 3.330 . 3.330 3.330 2.878 3.407 0.077 2 0 "[ . 1 . 2]" 1
174 1 19 LEU HB2 1 23 TYR HA 4.140 . 4.140 2.749 2.587 2.945 . 0 0 "[ . 1 . 2]" 1
175 1 19 LEU HB3 1 20 LYS H 3.920 . 3.920 2.409 2.268 2.634 . 0 0 "[ . 1 . 2]" 1
176 1 19 LEU HB3 1 21 ILE H 3.980 . 3.980 3.105 2.544 3.522 . 0 0 "[ . 1 . 2]" 1
177 1 19 LEU HB3 1 23 TYR HA 4.200 . 4.200 4.201 4.049 4.290 0.090 6 0 "[ . 1 . 2]" 1
178 1 19 LEU MD1 1 20 LYS H 6.270 . 6.270 4.393 4.278 4.596 . 0 0 "[ . 1 . 2]" 1
179 1 19 LEU MD1 1 21 ILE H 6.520 . 6.520 4.367 3.974 4.615 . 0 0 "[ . 1 . 2]" 1
180 1 19 LEU MD1 1 23 TYR H 5.930 . 5.930 3.354 2.784 3.950 . 0 0 "[ . 1 . 2]" 1
181 1 19 LEU MD1 1 24 GLU H 6.520 . 6.520 3.779 3.345 4.072 . 0 0 "[ . 1 . 2]" 1
182 1 19 LEU MD1 1 24 GLU QB 5.480 . 5.480 2.396 1.959 3.672 . 0 0 "[ . 1 . 2]" 1
183 1 19 LEU MD1 1 24 GLU HG2 5.430 . 5.430 3.550 2.499 4.640 . 0 0 "[ . 1 . 2]" 1
184 1 19 LEU MD1 1 24 GLU QG 4.600 . 4.600 3.267 2.471 4.125 . 0 0 "[ . 1 . 2]" 1
185 1 19 LEU MD1 1 24 GLU HG3 5.430 . 5.430 4.249 3.885 4.946 . 0 0 "[ . 1 . 2]" 1
186 1 19 LEU MD2 1 20 LYS H 4.840 . 4.840 3.673 3.477 3.984 . 0 0 "[ . 1 . 2]" 1
187 1 19 LEU MD2 1 21 ILE H 6.520 . 6.520 4.941 4.437 5.334 . 0 0 "[ . 1 . 2]" 1
188 1 19 LEU HG 1 20 LYS H 5.500 . 5.500 4.950 4.838 5.125 . 0 0 "[ . 1 . 2]" 1
189 1 19 LEU HG 1 23 TYR H 5.500 . 5.500 4.371 3.866 4.882 . 0 0 "[ . 1 . 2]" 1
190 1 19 LEU HG 1 23 TYR HA 3.580 . 3.580 2.278 1.962 2.733 . 0 0 "[ . 1 . 2]" 1
191 1 19 LEU HG 1 24 GLU H 4.570 . 4.570 3.061 2.551 3.414 . 0 0 "[ . 1 . 2]" 1
192 1 20 LYS H 1 21 ILE H 3.210 . 3.210 2.604 2.314 2.784 . 0 0 "[ . 1 . 2]" 1
193 1 20 LYS HA 1 21 ILE H 3.480 . 3.480 3.488 3.375 3.512 0.032 7 0 "[ . 1 . 2]" 1
194 1 20 LYS QB 1 21 ILE H 3.870 . 3.870 2.456 2.182 2.960 . 0 0 "[ . 1 . 2]" 1
195 1 20 LYS HB2 1 21 ILE H 4.480 . 4.480 3.205 2.450 4.034 . 0 0 "[ . 1 . 2]" 1
196 1 20 LYS HB3 1 21 ILE H 4.480 . 4.480 2.919 2.205 3.679 . 0 0 "[ . 1 . 2]" 1
197 1 20 LYS HG2 1 21 ILE H 5.500 . 5.500 4.356 3.361 5.231 . 0 0 "[ . 1 . 2]" 1
198 1 20 LYS HG3 1 21 ILE H 5.500 . 5.500 4.598 3.774 5.158 . 0 0 "[ . 1 . 2]" 1
199 1 21 ILE HA 1 22 GLY H 2.400 . 2.400 2.124 2.027 2.503 0.103 8 0 "[ . 1 . 2]" 1
200 1 21 ILE HB 1 22 GLY H 4.880 . 4.880 3.809 2.897 4.514 . 0 0 "[ . 1 . 2]" 1
201 1 21 ILE MD 1 22 GLY H 4.600 . 4.600 3.721 2.453 4.710 0.110 12 0 "[ . 1 . 2]" 1
202 1 21 ILE HG12 1 22 GLY H 5.500 . 5.500 5.129 4.692 5.560 0.060 8 0 "[ . 1 . 2]" 1
203 1 21 ILE HG13 1 22 GLY H 5.500 . 5.500 4.395 3.297 5.558 0.058 18 0 "[ . 1 . 2]" 1
204 1 22 GLY HA2 1 23 TYR H 3.020 . 3.020 2.974 2.742 3.071 0.051 14 0 "[ . 1 . 2]" 1
205 1 22 GLY HA2 1 23 TYR QD 7.570 . 7.570 2.949 2.513 3.351 . 0 0 "[ . 1 . 2]" 1
206 1 22 GLY HA2 1 23 TYR QE 7.630 . 7.630 4.577 3.994 5.173 . 0 0 "[ . 1 . 2]" 1
207 1 22 GLY HA3 1 23 TYR H 2.560 . 2.560 2.189 2.093 2.351 . 0 0 "[ . 1 . 2]" 1
208 1 22 GLY HA3 1 23 TYR QD 7.100 . 7.100 3.752 3.514 4.109 . 0 0 "[ . 1 . 2]" 1
209 1 22 GLY HA3 1 23 TYR QE 7.630 . 7.630 5.303 4.930 5.896 . 0 0 "[ . 1 . 2]" 1
210 1 23 TYR H 1 24 GLU H 4.480 . 4.480 4.270 4.200 4.322 . 0 0 "[ . 1 . 2]" 1
211 1 23 TYR QB 1 24 GLU H 3.390 . 3.390 2.321 2.150 2.541 . 0 0 "[ . 1 . 2]" 1
212 1 23 TYR HB2 1 24 GLU H 3.920 . 3.920 2.344 2.165 2.572 . 0 0 "[ . 1 . 2]" 1
213 1 23 TYR HB3 1 24 GLU H 3.920 . 3.920 3.769 3.647 3.940 0.020 16 0 "[ . 1 . 2]" 1
214 1 23 TYR QD 1 24 GLU H 6.640 . 6.640 3.065 2.769 3.479 . 0 0 "[ . 1 . 2]" 1
215 1 23 TYR QD 1 24 GLU HA 7.320 . 7.320 3.762 3.210 4.323 . 0 0 "[ . 1 . 2]" 1
216 1 23 TYR QD 1 24 GLU QB 8.510 . 8.510 4.834 4.586 5.143 . 0 0 "[ . 1 . 2]" 1
217 1 23 TYR QD 1 25 CYS HA 7.630 . 7.630 4.277 3.912 4.850 . 0 0 "[ . 1 . 2]" 1
218 1 23 TYR QE 1 24 GLU H 7.290 . 7.290 5.143 4.810 5.614 . 0 0 "[ . 1 . 2]" 1
219 1 23 TYR QE 1 24 GLU HA 7.630 . 7.630 4.750 4.262 5.515 . 0 0 "[ . 1 . 2]" 1
220 1 23 TYR QE 1 24 GLU QB 8.510 . 8.510 6.033 5.675 6.530 . 0 0 "[ . 1 . 2]" 1
221 1 23 TYR QE 1 25 CYS HA 7.630 . 7.630 5.053 4.448 6.161 . 0 0 "[ . 1 . 2]" 1
222 1 24 GLU HA 1 25 CYS H 2.770 . 2.770 2.310 2.184 2.535 . 0 0 "[ . 1 . 2]" 1
223 1 24 GLU QB 1 25 CYS H 4.950 . 4.950 3.002 2.206 3.928 . 0 0 "[ . 1 . 2]" 1
224 1 24 GLU QG 1 26 LEU HG 3.900 . 3.900 2.971 2.565 3.866 . 0 0 "[ . 1 . 2]" 1
225 1 24 GLU HG2 1 26 LEU HG 4.450 . 4.450 3.961 2.656 4.511 0.061 17 0 "[ . 1 . 2]" 1
226 1 24 GLU HG3 1 26 LEU HG 4.450 . 4.450 3.485 2.594 4.485 0.035 1 0 "[ . 1 . 2]" 1
227 1 25 CYS HA 1 26 LEU H 2.490 . 2.490 2.141 2.008 2.242 . 0 0 "[ . 1 . 2]" 1
228 1 25 CYS HA 1 26 LEU QB 5.790 . 5.790 4.323 4.206 4.439 . 0 0 "[ . 1 . 2]" 1
229 1 25 CYS HA 1 26 LEU QD 7.600 . 7.600 3.972 2.580 4.277 . 0 0 "[ . 1 . 2]" 1
230 1 25 CYS HA 1 26 LEU HG 5.500 . 5.500 3.863 3.303 5.527 0.027 6 0 "[ . 1 . 2]" 1
231 1 25 CYS HB2 1 26 LEU H 4.170 . 4.170 4.105 3.795 4.204 0.034 8 0 "[ . 1 . 2]" 1
232 1 25 CYS HB3 1 26 LEU H 3.520 . 3.520 3.182 2.644 3.432 . 0 0 "[ . 1 . 2]" 1
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