NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
428479 |
2i9n   |
7283 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2i9n
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 267
_Distance_constraint_stats_list.Viol_count 654
_Distance_constraint_stats_list.Viol_total 1620.637
_Distance_constraint_stats_list.Viol_max 0.984
_Distance_constraint_stats_list.Viol_rms 0.0669
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0152
_Distance_constraint_stats_list.Viol_average_violations_only 0.1239
_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 GLY 0.508 0.193 6 0 "[ . 1 . 2]"
1 3 LYS 16.178 0.984 16 8 "[ - .** *1 *.+** 2]"
1 4 TRP 21.030 0.984 16 8 "[ - .** *1 *.+** 2]"
1 5 THR 2.318 0.277 20 0 "[ . 1 . 2]"
1 6 TYR 8.167 0.805 5 1 "[ + 1 . 2]"
1 7 ASN 0.607 0.139 15 0 "[ . 1 . 2]"
1 8 GLY 0.185 0.185 12 0 "[ . 1 . 2]"
1 9 ILE 7.224 0.359 20 0 "[ . 1 . 2]"
1 10 THR 8.178 0.264 2 0 "[ . 1 . 2]"
1 11 TYR 19.417 0.805 5 3 "[ + 1 - . * 2]"
1 12 GLU 12.467 0.601 17 2 "[ . 1 * . + 2]"
1 13 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 SER 4.807 0.811 13 1 "[ . 1 + . 2]"
1 18 ALA 0.651 0.169 13 0 "[ . 1 . 2]"
1 19 ALA 0.195 0.107 10 0 "[ . 1 . 2]"
1 20 GLU 3.248 0.811 13 1 "[ . 1 + . 2]"
1 21 ALA 0.330 0.169 13 0 "[ . 1 . 2]"
1 22 TYR 5.065 0.607 13 2 "[ . 1 + . -]"
1 23 ALA 0.821 0.477 1 0 "[ . 1 . 2]"
1 24 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 ARG 5.950 0.607 13 2 "[ . 1 + . -]"
1 26 ILE 2.906 0.477 1 0 "[ . 1 . 2]"
1 27 ALA 5.049 0.293 14 0 "[ . 1 . 2]"
1 28 GLU 0.035 0.010 9 0 "[ . 1 . 2]"
1 29 ALA 0.022 0.009 14 0 "[ . 1 . 2]"
1 30 MET 7.409 0.296 8 0 "[ . 1 . 2]"
1 31 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 LYS 2.416 0.399 7 0 "[ . 1 . 2]"
1 33 GLY 0.651 0.399 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 GLY H 1 3 LYS H . . 4.540 3.703 2.655 4.547 0.007 14 0 "[ . 1 . 2]" 1
2 1 2 GLY HA2 1 3 LYS H . . 3.430 2.767 2.201 3.623 0.193 6 0 "[ . 1 . 2]" 1
3 1 3 LYS H 1 3 LYS HB2 . . 3.480 3.161 2.342 3.541 0.061 19 0 "[ . 1 . 2]" 1
4 1 3 LYS H 1 3 LYS HG2 . . 4.480 3.192 2.119 4.905 0.425 16 0 "[ . 1 . 2]" 1
5 1 3 LYS H 1 3 LYS HG3 . . 4.850 3.461 1.989 4.496 . 0 0 "[ . 1 . 2]" 1
6 1 3 LYS H 1 4 TRP H . . 5.500 4.428 2.453 4.670 . 0 0 "[ . 1 . 2]" 1
7 1 3 LYS H 1 4 TRP HA . . 5.500 5.401 4.578 5.518 0.018 20 0 "[ . 1 . 2]" 1
8 1 3 LYS HA 1 12 GLU HA . . 4.940 4.024 2.301 4.965 0.025 9 0 "[ . 1 . 2]" 1
9 1 3 LYS HB2 1 3 LYS QE . . 4.440 3.628 1.882 4.267 . 0 0 "[ . 1 . 2]" 1
10 1 3 LYS HB2 1 4 TRP H . . 3.830 3.189 2.096 4.598 0.768 16 1 "[ . 1 .+ 2]" 1
11 1 3 LYS HB2 1 4 TRP HA . . 4.890 4.855 4.448 5.874 0.984 16 2 "[ . -1 .+ 2]" 1
12 1 3 LYS HB2 1 4 TRP QB . . 5.500 5.550 5.059 6.298 0.798 16 3 "[ - . * 1 .+ 2]" 1
13 1 3 LYS HB2 1 4 TRP HD1 . . 4.690 4.968 4.420 5.630 0.940 18 7 "[ * .** 1 *.-*+ 2]" 1
14 1 3 LYS HB2 1 10 THR MG . . 4.000 2.458 1.768 3.974 . 0 0 "[ . 1 . 2]" 1
15 1 3 LYS HB3 1 3 LYS QE . . 3.870 3.531 2.569 4.301 0.431 7 0 "[ . 1 . 2]" 1
16 1 3 LYS HB3 1 10 THR MG . . 3.950 2.787 1.794 4.071 0.121 16 0 "[ . 1 . 2]" 1
17 1 3 LYS QE 1 10 THR MG . . 4.690 3.247 1.857 4.725 0.035 9 0 "[ . 1 . 2]" 1
18 1 4 TRP H 1 4 TRP QB . . 3.510 3.112 2.869 3.329 . 0 0 "[ . 1 . 2]" 1
19 1 4 TRP H 1 4 TRP HD1 . . 4.090 2.574 2.007 3.903 . 0 0 "[ . 1 . 2]" 1
20 1 4 TRP H 1 4 TRP HE3 . . 4.710 4.776 3.916 5.012 0.302 6 0 "[ . 1 . 2]" 1
21 1 4 TRP H 1 10 THR MG . . 4.500 4.113 3.463 4.547 0.047 18 0 "[ . 1 . 2]" 1
22 1 4 TRP H 1 11 TYR H . . 5.500 3.113 2.376 3.825 . 0 0 "[ . 1 . 2]" 1
23 1 4 TRP HA 1 4 TRP HD1 . . 4.710 4.049 3.493 4.336 . 0 0 "[ . 1 . 2]" 1
24 1 4 TRP HA 1 4 TRP HE3 . . 4.680 4.657 4.281 5.038 0.358 20 0 "[ . 1 . 2]" 1
25 1 4 TRP HA 1 5 THR H . . 3.140 2.651 2.223 3.417 0.277 20 0 "[ . 1 . 2]" 1
26 1 4 TRP QB 1 4 TRP HE3 . . 3.240 2.363 2.309 2.627 . 0 0 "[ . 1 . 2]" 1
27 1 4 TRP QB 1 5 THR H . . 3.590 2.371 1.957 3.660 0.070 20 0 "[ . 1 . 2]" 1
28 1 4 TRP QB 1 6 TYR HA . . 5.050 5.062 4.390 5.158 0.108 18 0 "[ . 1 . 2]" 1
29 1 4 TRP HD1 1 11 TYR HB2 . . 4.630 4.185 3.525 4.719 0.089 9 0 "[ . 1 . 2]" 1
30 1 4 TRP HE1 1 11 TYR HB2 . . 5.500 3.720 2.664 4.534 . 0 0 "[ . 1 . 2]" 1
31 1 4 TRP HE1 1 11 TYR QD . . 5.500 4.042 3.170 5.254 . 0 0 "[ . 1 . 2]" 1
32 1 4 TRP HE3 1 5 THR H . . 5.500 3.459 2.644 5.131 . 0 0 "[ . 1 . 2]" 1
33 1 4 TRP HE3 1 6 TYR HA . . 4.780 3.633 3.171 4.002 . 0 0 "[ . 1 . 2]" 1
34 1 4 TRP HE3 1 6 TYR HB2 . . 4.640 2.668 1.954 3.435 . 0 0 "[ . 1 . 2]" 1
35 1 4 TRP HH2 1 6 TYR HB2 . . 4.480 3.769 3.092 4.397 . 0 0 "[ . 1 . 2]" 1
36 1 4 TRP HH2 1 6 TYR HB3 . . 4.340 4.524 4.394 4.606 0.266 16 0 "[ . 1 . 2]" 1
37 1 4 TRP HZ3 1 6 TYR HA . . 5.300 3.813 2.855 4.780 . 0 0 "[ . 1 . 2]" 1
38 1 4 TRP HZ3 1 6 TYR HB2 . . 4.060 2.016 1.899 2.786 . 0 0 "[ . 1 . 2]" 1
39 1 4 TRP HZ3 1 6 TYR HB3 . . 4.070 3.091 2.363 3.515 . 0 0 "[ . 1 . 2]" 1
40 1 5 THR H 1 5 THR HB . . 4.050 3.120 2.532 3.739 . 0 0 "[ . 1 . 2]" 1
41 1 5 THR H 1 5 THR MG . . 4.230 3.632 2.663 4.003 . 0 0 "[ . 1 . 2]" 1
42 1 5 THR H 1 6 TYR H . . 5.210 3.965 2.823 4.288 . 0 0 "[ . 1 . 2]" 1
43 1 5 THR H 1 6 TYR QD . . 5.500 5.489 5.040 5.651 0.151 15 0 "[ . 1 . 2]" 1
44 1 5 THR HA 1 5 THR MG . . 3.680 2.286 2.172 2.459 . 0 0 "[ . 1 . 2]" 1
45 1 5 THR HA 1 6 TYR H . . 3.370 2.201 2.154 2.636 . 0 0 "[ . 1 . 2]" 1
46 1 5 THR HA 1 10 THR HA . . 4.540 3.330 2.193 3.696 . 0 0 "[ . 1 . 2]" 1
47 1 5 THR HA 1 10 THR MG . . 5.480 5.242 4.393 5.551 0.071 13 0 "[ . 1 . 2]" 1
48 1 5 THR HA 1 11 TYR H . . 4.440 3.821 2.790 4.486 0.046 5 0 "[ . 1 . 2]" 1
49 1 5 THR HA 1 11 TYR QD . . 5.230 4.271 3.601 5.113 . 0 0 "[ . 1 . 2]" 1
50 1 5 THR HA 1 11 TYR QE . . 5.430 5.091 3.847 5.523 0.093 18 0 "[ . 1 . 2]" 1
51 1 5 THR HB 1 6 TYR H . . 4.520 4.288 3.796 4.545 0.025 13 0 "[ . 1 . 2]" 1
52 1 5 THR MG 1 6 TYR H . . 4.050 3.626 3.157 4.077 0.027 17 0 "[ . 1 . 2]" 1
53 1 5 THR MG 1 7 ASN H . . 5.500 4.540 3.325 5.509 0.009 17 0 "[ . 1 . 2]" 1
54 1 5 THR MG 1 8 GLY HA2 . . 4.650 3.115 1.849 4.835 0.185 12 0 "[ . 1 . 2]" 1
55 1 5 THR MG 1 9 ILE H . . 4.360 3.080 1.763 4.138 . 0 0 "[ . 1 . 2]" 1
56 1 5 THR MG 1 9 ILE HA . . 5.500 3.878 2.701 4.917 . 0 0 "[ . 1 . 2]" 1
57 1 5 THR MG 1 10 THR HA . . 4.000 3.404 2.486 4.021 0.021 20 0 "[ . 1 . 2]" 1
58 1 6 TYR H 1 6 TYR HB2 . . 3.910 2.312 2.022 2.634 . 0 0 "[ . 1 . 2]" 1
59 1 6 TYR H 1 6 TYR HB3 . . 3.830 2.595 2.395 2.912 . 0 0 "[ . 1 . 2]" 1
60 1 6 TYR H 1 6 TYR QD . . 4.530 4.067 3.811 4.204 . 0 0 "[ . 1 . 2]" 1
61 1 6 TYR H 1 9 ILE H . . 4.410 3.421 2.834 4.428 0.018 11 0 "[ . 1 . 2]" 1
62 1 6 TYR H 1 11 TYR QD . . 5.410 3.780 2.995 4.590 . 0 0 "[ . 1 . 2]" 1
63 1 6 TYR H 1 11 TYR QE . . 4.530 3.783 2.864 4.237 . 0 0 "[ . 1 . 2]" 1
64 1 6 TYR HA 1 6 TYR QD . . 3.430 2.316 1.893 3.142 . 0 0 "[ . 1 . 2]" 1
65 1 6 TYR HA 1 6 TYR QE . . 5.040 4.411 4.261 4.714 . 0 0 "[ . 1 . 2]" 1
66 1 6 TYR HB2 1 7 ASN H . . 5.500 3.666 3.076 4.729 . 0 0 "[ . 1 . 2]" 1
67 1 6 TYR HB2 1 11 TYR QD . . 5.500 3.948 2.256 4.766 . 0 0 "[ . 1 . 2]" 1
68 1 6 TYR HB2 1 11 TYR QE . . 4.160 3.503 1.991 4.254 0.094 19 0 "[ . 1 . 2]" 1
69 1 6 TYR HB3 1 11 TYR QD . . 4.660 4.299 3.228 5.465 0.805 5 1 "[ + 1 . 2]" 1
70 1 6 TYR HB3 1 11 TYR QE . . 3.650 3.054 2.245 3.628 . 0 0 "[ . 1 . 2]" 1
71 1 6 TYR QD 1 7 ASN H . . 4.560 3.735 3.189 4.291 . 0 0 "[ . 1 . 2]" 1
72 1 6 TYR QD 1 7 ASN HA . . 4.830 4.795 4.287 4.969 0.139 15 0 "[ . 1 . 2]" 1
73 1 6 TYR QD 1 7 ASN HB2 . . 4.780 3.579 2.748 4.693 . 0 0 "[ . 1 . 2]" 1
74 1 7 ASN H 1 7 ASN HB3 . . 4.090 3.286 2.449 4.052 . 0 0 "[ . 1 . 2]" 1
75 1 7 ASN H 1 8 GLY H . . 4.300 2.851 1.976 3.308 . 0 0 "[ . 1 . 2]" 1
76 1 9 ILE H 1 9 ILE HB . . 3.990 3.640 2.625 3.965 . 0 0 "[ . 1 . 2]" 1
77 1 9 ILE H 1 9 ILE MD . . 4.100 3.606 1.881 4.362 0.262 15 0 "[ . 1 . 2]" 1
78 1 9 ILE H 1 9 ILE QG . . 3.760 2.900 2.123 3.712 . 0 0 "[ . 1 . 2]" 1
79 1 9 ILE H 1 9 ILE MG . . 3.930 2.850 1.906 3.845 . 0 0 "[ . 1 . 2]" 1
80 1 9 ILE H 1 10 THR H . . 4.210 4.181 1.867 4.417 0.207 13 0 "[ . 1 . 2]" 1
81 1 9 ILE H 1 11 TYR QE . . 5.500 3.959 1.928 5.436 . 0 0 "[ . 1 . 2]" 1
82 1 9 ILE HA 1 9 ILE MD . . 3.550 3.089 1.989 3.712 0.162 6 0 "[ . 1 . 2]" 1
83 1 9 ILE HA 1 9 ILE QG . . 3.900 3.244 2.428 3.453 . 0 0 "[ . 1 . 2]" 1
84 1 9 ILE HA 1 9 ILE MG . . 3.590 2.563 1.985 3.108 . 0 0 "[ . 1 . 2]" 1
85 1 9 ILE HA 1 10 THR H . . 3.260 2.356 2.177 3.475 0.215 18 0 "[ . 1 . 2]" 1
86 1 9 ILE HA 1 11 TYR QD . . 5.500 5.020 4.776 5.392 . 0 0 "[ . 1 . 2]" 1
87 1 9 ILE HA 1 11 TYR QE . . 5.450 5.117 4.550 5.572 0.122 13 0 "[ . 1 . 2]" 1
88 1 9 ILE HB 1 9 ILE MD . . 3.320 2.266 1.981 3.208 . 0 0 "[ . 1 . 2]" 1
89 1 9 ILE HB 1 10 THR H . . 4.200 3.279 2.145 4.252 0.052 15 0 "[ . 1 . 2]" 1
90 1 9 ILE HB 1 11 TYR QD . . 5.160 4.300 2.125 5.173 0.013 19 0 "[ . 1 . 2]" 1
91 1 9 ILE HB 1 11 TYR QE . . 4.070 3.988 2.345 4.429 0.359 20 0 "[ . 1 . 2]" 1
92 1 9 ILE MD 1 9 ILE MG . . 3.700 3.053 1.979 3.270 . 0 0 "[ . 1 . 2]" 1
93 1 9 ILE MD 1 10 THR H . . 3.570 2.987 1.872 3.694 0.124 9 0 "[ . 1 . 2]" 1
94 1 9 ILE MD 1 10 THR HA . . 5.290 4.070 3.459 5.341 0.051 18 0 "[ . 1 . 2]" 1
95 1 9 ILE MD 1 11 TYR QD . . 4.270 2.552 1.902 4.333 0.063 15 0 "[ . 1 . 2]" 1
96 1 9 ILE MD 1 11 TYR QE . . 3.880 2.652 1.768 4.006 0.126 15 0 "[ . 1 . 2]" 1
97 1 9 ILE QG 1 9 ILE MG . . 3.100 2.133 1.980 2.362 . 0 0 "[ . 1 . 2]" 1
98 1 9 ILE QG 1 10 THR H . . 5.290 4.039 3.481 4.659 . 0 0 "[ . 1 . 2]" 1
99 1 9 ILE QG 1 11 TYR QD . . 5.340 2.978 1.943 5.023 . 0 0 "[ . 1 . 2]" 1
100 1 9 ILE QG 1 11 TYR QE . . 4.480 2.208 1.808 3.898 . 0 0 "[ . 1 . 2]" 1
101 1 9 ILE MG 1 10 THR H . . 4.820 3.903 2.179 4.471 . 0 0 "[ . 1 . 2]" 1
102 1 9 ILE MG 1 11 TYR QD . . 5.500 4.291 1.899 5.286 . 0 0 "[ . 1 . 2]" 1
103 1 9 ILE MG 1 11 TYR QE . . 4.880 3.318 1.748 4.940 0.060 11 0 "[ . 1 . 2]" 1
104 1 10 THR H 1 10 THR HB . . 3.730 2.244 1.974 3.383 . 0 0 "[ . 1 . 2]" 1
105 1 10 THR H 1 10 THR MG . . 3.940 3.586 3.390 4.064 0.124 18 0 "[ . 1 . 2]" 1
106 1 10 THR H 1 11 TYR H . . 5.500 4.308 2.761 4.594 . 0 0 "[ . 1 . 2]" 1
107 1 10 THR HA 1 10 THR MG . . 3.280 2.625 2.093 2.794 . 0 0 "[ . 1 . 2]" 1
108 1 10 THR HB 1 11 TYR H . . 4.590 4.576 4.026 4.687 0.097 3 0 "[ . 1 . 2]" 1
109 1 10 THR HB 1 11 TYR QD . . 5.500 5.496 5.177 5.666 0.166 18 0 "[ . 1 . 2]" 1
110 1 10 THR MG 1 11 TYR H . . 3.820 3.182 2.565 4.005 0.185 18 0 "[ . 1 . 2]" 1
111 1 10 THR MG 1 11 TYR HB2 . . 5.420 4.670 4.202 5.293 . 0 0 "[ . 1 . 2]" 1
112 1 10 THR MG 1 12 GLU H . . 4.590 4.560 3.393 4.854 0.264 2 0 "[ . 1 . 2]" 1
113 1 11 TYR H 1 11 TYR HB2 . . 3.900 2.110 1.962 2.558 . 0 0 "[ . 1 . 2]" 1
114 1 11 TYR H 1 11 TYR HB3 . . 4.050 3.387 3.311 3.536 . 0 0 "[ . 1 . 2]" 1
115 1 11 TYR H 1 11 TYR QD . . 3.860 2.609 1.935 2.958 . 0 0 "[ . 1 . 2]" 1
116 1 11 TYR H 1 11 TYR QE . . 4.720 4.763 4.266 4.956 0.236 11 0 "[ . 1 . 2]" 1
117 1 11 TYR H 1 12 GLU H . . 5.050 4.215 2.496 4.637 . 0 0 "[ . 1 . 2]" 1
118 1 11 TYR HA 1 11 TYR QD . . 3.600 2.596 1.948 3.147 . 0 0 "[ . 1 . 2]" 1
119 1 11 TYR HA 1 11 TYR QE . . 4.450 4.538 4.255 4.732 0.282 17 0 "[ . 1 . 2]" 1
120 1 11 TYR HA 1 12 GLU H . . 3.460 2.617 2.215 3.642 0.182 5 0 "[ . 1 . 2]" 1
121 1 11 TYR HB3 1 12 GLU H . . 3.870 2.948 2.065 3.408 . 0 0 "[ . 1 . 2]" 1
122 1 11 TYR QD 1 12 GLU H . . 4.190 3.954 3.669 4.191 0.001 11 0 "[ . 1 . 2]" 1
123 1 11 TYR QE 1 12 GLU H . . 5.500 5.806 5.672 6.101 0.601 17 2 "[ . 1 - . + 2]" 1
124 1 12 GLU H 1 12 GLU HB2 . . 3.630 3.042 2.034 3.760 0.130 9 0 "[ . 1 . 2]" 1
125 1 12 GLU H 1 12 GLU HB3 . . 3.290 3.132 2.206 3.793 0.503 17 1 "[ . 1 . + 2]" 1
126 1 12 GLU H 1 12 GLU QG . . 3.370 2.665 1.914 3.463 0.093 20 0 "[ . 1 . 2]" 1
127 1 12 GLU H 1 13 GLY H . . 5.050 3.392 1.928 4.623 . 0 0 "[ . 1 . 2]" 1
128 1 12 GLU HA 1 12 GLU QG . . 3.490 2.796 1.978 3.358 . 0 0 "[ . 1 . 2]" 1
129 1 12 GLU HB2 1 13 GLY H . . 4.650 3.588 2.141 4.536 . 0 0 "[ . 1 . 2]" 1
130 1 12 GLU QG 1 13 GLY H . . 4.760 3.429 1.945 4.697 . 0 0 "[ . 1 . 2]" 1
131 1 17 SER H 1 17 SER HB2 . . 3.830 2.689 2.106 3.509 . 0 0 "[ . 1 . 2]" 1
132 1 17 SER H 1 17 SER HB3 . . 3.310 3.297 2.371 3.769 0.459 13 0 "[ . 1 . 2]" 1
133 1 17 SER H 1 18 ALA H . . 4.650 4.219 2.667 4.663 0.013 6 0 "[ . 1 . 2]" 1
134 1 17 SER H 1 20 GLU QB . . 3.700 3.279 1.990 3.989 0.289 4 0 "[ . 1 . 2]" 1
135 1 17 SER HA 1 18 ALA H . . 3.570 2.450 2.215 3.495 . 0 0 "[ . 1 . 2]" 1
136 1 17 SER HA 1 19 ALA H . . 5.440 4.215 3.612 4.796 . 0 0 "[ . 1 . 2]" 1
137 1 17 SER HA 1 20 GLU H . . 4.630 4.199 2.883 4.626 . 0 0 "[ . 1 . 2]" 1
138 1 17 SER HA 1 20 GLU QB . . 4.950 4.113 1.949 5.044 0.094 13 0 "[ . 1 . 2]" 1
139 1 17 SER HB2 1 18 ALA H . . 4.590 4.233 3.547 4.724 0.134 14 0 "[ . 1 . 2]" 1
140 1 17 SER HB3 1 18 ALA H . . 4.870 3.538 2.624 4.625 . 0 0 "[ . 1 . 2]" 1
141 1 17 SER HB3 1 20 GLU H . . 4.290 3.029 1.991 5.101 0.811 13 1 "[ . 1 + . 2]" 1
142 1 18 ALA H 1 18 ALA MB . . 3.390 2.122 1.935 2.732 . 0 0 "[ . 1 . 2]" 1
143 1 18 ALA H 1 19 ALA H . . 4.090 2.883 2.046 4.197 0.107 10 0 "[ . 1 . 2]" 1
144 1 18 ALA H 1 20 GLU H . . 5.500 4.094 3.353 4.680 . 0 0 "[ . 1 . 2]" 1
145 1 18 ALA HA 1 21 ALA H . . 4.900 4.381 3.105 5.069 0.169 13 0 "[ . 1 . 2]" 1
146 1 19 ALA H 1 20 GLU H . . 4.730 2.648 1.882 3.038 . 0 0 "[ . 1 . 2]" 1
147 1 19 ALA MB 1 20 GLU H . . 3.690 2.887 2.286 3.710 0.020 10 0 "[ . 1 . 2]" 1
148 1 19 ALA MB 1 22 TYR QD . . 5.020 4.174 2.674 5.018 . 0 0 "[ . 1 . 2]" 1
149 1 19 ALA MB 1 22 TYR QE . . 5.500 3.382 1.936 5.522 0.022 13 0 "[ . 1 . 2]" 1
150 1 20 GLU H 1 20 GLU QB . . 3.730 2.308 2.022 2.812 . 0 0 "[ . 1 . 2]" 1
151 1 20 GLU H 1 20 GLU HG2 . . 3.700 3.146 2.200 3.804 0.104 10 0 "[ . 1 . 2]" 1
152 1 20 GLU H 1 20 GLU HG3 . . 3.570 3.287 2.607 3.780 0.210 13 0 "[ . 1 . 2]" 1
153 1 20 GLU HA 1 20 GLU HG2 . . 4.100 2.700 1.995 4.116 0.016 5 0 "[ . 1 . 2]" 1
154 1 20 GLU HA 1 20 GLU HG3 . . 4.050 3.450 2.989 3.681 . 0 0 "[ . 1 . 2]" 1
155 1 20 GLU HA 1 23 ALA MB . . 3.820 2.408 1.850 3.605 . 0 0 "[ . 1 . 2]" 1
156 1 21 ALA HA 1 24 LYS H . . 5.290 4.206 3.655 5.132 . 0 0 "[ . 1 . 2]" 1
157 1 21 ALA MB 1 22 TYR H . . 3.400 2.322 1.964 2.909 . 0 0 "[ . 1 . 2]" 1
158 1 22 TYR H 1 22 TYR QB . . 2.980 2.144 1.936 2.567 . 0 0 "[ . 1 . 2]" 1
159 1 22 TYR H 1 22 TYR QD . . 4.790 2.674 2.122 2.940 . 0 0 "[ . 1 . 2]" 1
160 1 22 TYR H 1 22 TYR QE . . 4.910 4.650 4.469 4.903 . 0 0 "[ . 1 . 2]" 1
161 1 22 TYR H 1 23 ALA H . . 3.830 2.508 1.923 2.997 . 0 0 "[ . 1 . 2]" 1
162 1 22 TYR HA 1 22 TYR QD . . 3.540 3.604 3.527 3.767 0.227 13 0 "[ . 1 . 2]" 1
163 1 22 TYR HA 1 25 ARG HE . . 5.140 5.059 3.877 5.226 0.086 19 0 "[ . 1 . 2]" 1
164 1 22 TYR HA 1 25 ARG HG2 . . 4.970 3.539 1.975 4.911 . 0 0 "[ . 1 . 2]" 1
165 1 22 TYR HA 1 25 ARG HG3 . . 4.910 3.344 2.791 4.008 . 0 0 "[ . 1 . 2]" 1
166 1 22 TYR QB 1 23 ALA H . . 3.330 3.318 3.233 3.452 0.122 18 0 "[ . 1 . 2]" 1
167 1 22 TYR QD 1 23 ALA H . . 3.750 2.919 2.561 3.109 . 0 0 "[ . 1 . 2]" 1
168 1 22 TYR QD 1 23 ALA HA . . 3.870 2.798 2.574 3.441 . 0 0 "[ . 1 . 2]" 1
169 1 22 TYR QD 1 25 ARG HB3 . . 5.500 5.554 5.104 6.107 0.607 13 2 "[ . 1 + . -]" 1
170 1 22 TYR QD 1 26 ILE MD . . 3.970 2.443 1.948 2.865 . 0 0 "[ . 1 . 2]" 1
171 1 22 TYR QD 1 26 ILE HG12 . . 4.420 2.101 1.977 3.554 . 0 0 "[ . 1 . 2]" 1
172 1 22 TYR QD 1 26 ILE HG13 . . 4.380 2.155 1.987 2.542 . 0 0 "[ . 1 . 2]" 1
173 1 22 TYR QD 1 26 ILE MG . . 4.170 4.192 4.160 4.224 0.054 10 0 "[ . 1 . 2]" 1
174 1 22 TYR QE 1 23 ALA HA . . 4.260 2.880 2.677 3.620 . 0 0 "[ . 1 . 2]" 1
175 1 22 TYR QE 1 26 ILE HB . . 4.760 4.086 3.539 4.520 . 0 0 "[ . 1 . 2]" 1
176 1 22 TYR QE 1 26 ILE MD . . 4.020 2.968 1.921 3.491 . 0 0 "[ . 1 . 2]" 1
177 1 22 TYR QE 1 26 ILE HG12 . . 4.310 3.504 3.051 4.552 0.242 1 0 "[ . 1 . 2]" 1
178 1 22 TYR QE 1 26 ILE HG13 . . 4.530 2.174 1.990 3.528 . 0 0 "[ . 1 . 2]" 1
179 1 22 TYR QE 1 26 ILE MG . . 4.080 3.627 3.397 3.850 . 0 0 "[ . 1 . 2]" 1
180 1 23 ALA H 1 23 ALA MB . . 2.960 2.042 1.953 2.160 . 0 0 "[ . 1 . 2]" 1
181 1 23 ALA HA 1 26 ILE HB . . 4.160 2.609 2.204 3.110 . 0 0 "[ . 1 . 2]" 1
182 1 23 ALA HA 1 26 ILE MD . . 3.850 3.800 3.304 3.876 0.026 18 0 "[ . 1 . 2]" 1
183 1 23 ALA HA 1 26 ILE HG12 . . 4.280 2.718 1.992 4.757 0.477 1 0 "[ . 1 . 2]" 1
184 1 23 ALA HA 1 26 ILE HG13 . . 4.860 2.356 2.110 3.302 . 0 0 "[ . 1 . 2]" 1
185 1 23 ALA HA 1 26 ILE MG . . 4.080 3.792 3.538 4.089 0.009 6 0 "[ . 1 . 2]" 1
186 1 24 LYS H 1 24 LYS QG . . 4.080 3.291 1.931 4.015 . 0 0 "[ . 1 . 2]" 1
187 1 24 LYS H 1 25 ARG H . . 3.440 2.823 2.584 3.009 . 0 0 "[ . 1 . 2]" 1
188 1 24 LYS HA 1 27 ALA MB . . 3.650 3.166 2.524 3.476 . 0 0 "[ . 1 . 2]" 1
189 1 24 LYS QG 1 25 ARG H . . 5.500 3.663 1.885 4.595 . 0 0 "[ . 1 . 2]" 1
190 1 25 ARG H 1 25 ARG HB2 . . 3.910 2.600 2.184 3.514 . 0 0 "[ . 1 . 2]" 1
191 1 25 ARG H 1 25 ARG HB3 . . 3.700 3.271 2.163 3.583 . 0 0 "[ . 1 . 2]" 1
192 1 25 ARG H 1 25 ARG QD . . 4.330 3.902 2.938 4.420 0.090 19 0 "[ . 1 . 2]" 1
193 1 25 ARG H 1 25 ARG HG2 . . 3.570 2.845 2.045 3.728 0.158 14 0 "[ . 1 . 2]" 1
194 1 25 ARG H 1 25 ARG HG3 . . 3.690 3.138 2.294 3.698 0.008 4 0 "[ . 1 . 2]" 1
195 1 25 ARG HA 1 25 ARG QD . . 4.080 2.976 2.033 4.155 0.075 19 0 "[ . 1 . 2]" 1
196 1 25 ARG HA 1 25 ARG HE . . 4.340 3.853 2.330 4.422 0.082 14 0 "[ . 1 . 2]" 1
197 1 25 ARG HA 1 25 ARG HG3 . . 3.980 3.463 2.561 3.799 . 0 0 "[ . 1 . 2]" 1
198 1 25 ARG HA 1 28 GLU QB . . 5.270 2.702 2.353 4.650 . 0 0 "[ . 1 . 2]" 1
199 1 25 ARG HB2 1 25 ARG HE . . 4.550 3.361 2.025 4.257 . 0 0 "[ . 1 . 2]" 1
200 1 25 ARG HB2 1 26 ILE H . . 4.140 3.053 2.442 4.239 0.099 15 0 "[ . 1 . 2]" 1
201 1 25 ARG HB3 1 25 ARG HE . . 4.020 3.034 2.135 4.251 0.231 19 0 "[ . 1 . 2]" 1
202 1 25 ARG HB3 1 26 ILE H . . 3.770 3.711 3.258 4.032 0.262 7 0 "[ . 1 . 2]" 1
203 1 25 ARG QD 1 26 ILE H . . 5.040 4.717 3.381 5.112 0.072 18 0 "[ . 1 . 2]" 1
204 1 25 ARG HG3 1 26 ILE H . . 5.300 4.329 2.078 5.242 . 0 0 "[ . 1 . 2]" 1
205 1 26 ILE H 1 26 ILE HB . . 3.390 2.452 2.296 2.655 . 0 0 "[ . 1 . 2]" 1
206 1 26 ILE H 1 26 ILE MD . . 3.760 3.245 2.112 3.803 0.043 1 0 "[ . 1 . 2]" 1
207 1 26 ILE H 1 26 ILE HG12 . . 3.720 2.074 1.917 3.222 . 0 0 "[ . 1 . 2]" 1
208 1 26 ILE H 1 26 ILE HG13 . . 3.490 3.260 2.307 3.476 . 0 0 "[ . 1 . 2]" 1
209 1 26 ILE H 1 26 ILE MG . . 3.970 3.699 3.678 3.713 . 0 0 "[ . 1 . 2]" 1
210 1 26 ILE HA 1 26 ILE MD . . 3.570 2.204 1.948 3.635 0.065 1 0 "[ . 1 . 2]" 1
211 1 26 ILE HA 1 26 ILE HG12 . . 3.640 2.909 2.258 3.495 . 0 0 "[ . 1 . 2]" 1
212 1 26 ILE HA 1 26 ILE HG13 . . 3.780 3.695 3.097 3.791 0.011 5 0 "[ . 1 . 2]" 1
213 1 26 ILE HA 1 26 ILE MG . . 3.310 2.374 2.210 2.577 . 0 0 "[ . 1 . 2]" 1
214 1 26 ILE HA 1 28 GLU H . . 5.500 4.499 3.561 4.781 . 0 0 "[ . 1 . 2]" 1
215 1 26 ILE HA 1 29 ALA H . . 4.330 3.559 2.901 3.796 . 0 0 "[ . 1 . 2]" 1
216 1 26 ILE HA 1 29 ALA MB . . 3.360 2.728 2.426 2.901 . 0 0 "[ . 1 . 2]" 1
217 1 26 ILE HB 1 28 GLU H . . 5.490 5.004 4.822 5.216 . 0 0 "[ . 1 . 2]" 1
218 1 26 ILE MD 1 26 ILE MG . . 3.900 1.979 1.835 2.388 . 0 0 "[ . 1 . 2]" 1
219 1 26 ILE MD 1 29 ALA MB . . 3.740 3.673 3.419 3.744 0.004 1 0 "[ . 1 . 2]" 1
220 1 26 ILE MG 1 27 ALA H . . 4.620 3.240 3.007 3.603 . 0 0 "[ . 1 . 2]" 1
221 1 26 ILE MG 1 28 GLU H . . 5.120 5.025 4.428 5.121 0.001 6 0 "[ . 1 . 2]" 1
222 1 26 ILE MG 1 29 ALA MB . . 4.360 3.515 2.307 3.788 . 0 0 "[ . 1 . 2]" 1
223 1 26 ILE MG 1 30 MET H . . 4.520 3.720 2.855 4.115 . 0 0 "[ . 1 . 2]" 1
224 1 26 ILE MG 1 30 MET HG2 . . 3.800 3.311 2.519 3.765 . 0 0 "[ . 1 . 2]" 1
225 1 26 ILE MG 1 30 MET HG3 . . 4.010 2.582 2.145 3.009 . 0 0 "[ . 1 . 2]" 1
226 1 27 ALA H 1 27 ALA MB . . 3.630 2.058 1.937 2.169 . 0 0 "[ . 1 . 2]" 1
227 1 27 ALA H 1 28 GLU H . . 2.970 2.937 2.863 2.975 0.005 10 0 "[ . 1 . 2]" 1
228 1 27 ALA HA 1 30 MET H . . 4.130 3.769 3.614 3.894 . 0 0 "[ . 1 . 2]" 1
229 1 27 ALA HA 1 30 MET QB . . 3.340 2.743 2.479 3.062 . 0 0 "[ . 1 . 2]" 1
230 1 27 ALA HA 1 30 MET HG2 . . 4.200 4.451 4.366 4.493 0.293 14 0 "[ . 1 . 2]" 1
231 1 27 ALA HA 1 30 MET HG3 . . 4.480 2.872 2.705 3.103 . 0 0 "[ . 1 . 2]" 1
232 1 27 ALA MB 1 28 GLU HG2 . . 3.680 3.617 3.449 3.690 0.010 9 0 "[ . 1 . 2]" 1
233 1 27 ALA MB 1 28 GLU HG3 . . 4.180 3.901 3.677 4.038 . 0 0 "[ . 1 . 2]" 1
234 1 27 ALA MB 1 30 MET QB . . 4.210 3.986 3.824 4.209 . 0 0 "[ . 1 . 2]" 1
235 1 28 GLU H 1 28 GLU QB . . 3.440 2.375 2.281 2.420 . 0 0 "[ . 1 . 2]" 1
236 1 28 GLU H 1 28 GLU HG2 . . 3.970 2.784 2.623 3.163 . 0 0 "[ . 1 . 2]" 1
237 1 28 GLU H 1 28 GLU HG3 . . 3.190 2.615 2.555 2.780 . 0 0 "[ . 1 . 2]" 1
238 1 28 GLU H 1 29 ALA H . . 3.110 3.012 2.683 3.096 . 0 0 "[ . 1 . 2]" 1
239 1 28 GLU HA 1 28 GLU HG2 . . 3.680 2.217 2.197 2.260 . 0 0 "[ . 1 . 2]" 1
240 1 28 GLU HA 1 28 GLU HG3 . . 3.840 3.425 3.362 3.495 . 0 0 "[ . 1 . 2]" 1
241 1 28 GLU HA 1 31 ALA H . . 4.870 3.631 3.401 3.781 . 0 0 "[ . 1 . 2]" 1
242 1 28 GLU HA 1 31 ALA MB . . 4.170 3.201 2.682 4.161 . 0 0 "[ . 1 . 2]" 1
243 1 28 GLU QB 1 29 ALA H . . 3.210 2.274 2.224 2.308 . 0 0 "[ . 1 . 2]" 1
244 1 28 GLU HG2 1 29 ALA H . . 4.930 4.695 4.642 4.742 . 0 0 "[ . 1 . 2]" 1
245 1 28 GLU HG3 1 29 ALA H . . 4.440 4.417 4.347 4.449 0.009 14 0 "[ . 1 . 2]" 1
246 1 29 ALA H 1 29 ALA MB . . 2.770 2.084 1.941 2.180 . 0 0 "[ . 1 . 2]" 1
247 1 29 ALA H 1 30 MET H . . 3.830 3.068 2.980 3.165 . 0 0 "[ . 1 . 2]" 1
248 1 29 ALA MB 1 30 MET H . . 3.280 2.298 2.152 2.575 . 0 0 "[ . 1 . 2]" 1
249 1 29 ALA MB 1 30 MET HG2 . . 4.230 3.674 3.310 4.140 . 0 0 "[ . 1 . 2]" 1
250 1 29 ALA MB 1 30 MET HG3 . . 4.240 3.799 3.302 4.222 . 0 0 "[ . 1 . 2]" 1
251 1 30 MET H 1 30 MET QB . . 2.680 2.468 2.317 2.545 . 0 0 "[ . 1 . 2]" 1
252 1 30 MET H 1 30 MET HG2 . . 3.390 2.608 2.257 3.070 . 0 0 "[ . 1 . 2]" 1
253 1 30 MET H 1 30 MET HG3 . . 3.450 2.396 1.942 2.855 . 0 0 "[ . 1 . 2]" 1
254 1 30 MET H 1 31 ALA H . . 3.880 3.106 2.998 3.178 . 0 0 "[ . 1 . 2]" 1
255 1 30 MET HA 1 30 MET HG2 . . 3.700 2.345 2.220 2.477 . 0 0 "[ . 1 . 2]" 1
256 1 30 MET HA 1 30 MET HG3 . . 3.360 3.434 3.063 3.656 0.296 8 0 "[ . 1 . 2]" 1
257 1 30 MET QB 1 31 ALA H . . 3.100 2.263 2.165 2.399 . 0 0 "[ . 1 . 2]" 1
258 1 30 MET HG2 1 31 ALA H . . 5.120 4.680 4.530 4.886 . 0 0 "[ . 1 . 2]" 1
259 1 30 MET HG3 1 31 ALA H . . 5.500 4.325 4.158 4.510 . 0 0 "[ . 1 . 2]" 1
260 1 31 ALA H 1 31 ALA MB . . 2.880 2.259 1.958 2.853 . 0 0 "[ . 1 . 2]" 1
261 1 31 ALA MB 1 32 LYS H . . 3.800 3.240 2.152 3.789 . 0 0 "[ . 1 . 2]" 1
262 1 32 LYS H 1 32 LYS HB3 . . 4.120 3.081 2.387 4.048 . 0 0 "[ . 1 . 2]" 1
263 1 32 LYS HA 1 32 LYS QD . . 4.300 3.708 2.140 4.270 . 0 0 "[ . 1 . 2]" 1
264 1 32 LYS HB2 1 32 LYS QD . . 3.000 2.501 2.021 3.352 0.352 7 0 "[ . 1 . 2]" 1
265 1 32 LYS HB2 1 33 GLY H . . 5.120 3.708 2.410 4.729 . 0 0 "[ . 1 . 2]" 1
266 1 32 LYS HB3 1 33 GLY H . . 4.170 3.675 2.201 4.569 0.399 7 0 "[ . 1 . 2]" 1
267 1 32 LYS QD 1 32 LYS HG2 . . 2.400 2.374 2.185 2.571 0.171 9 0 "[ . 1 . 2]" 1
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