NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
596467 |
2n1o   |
25569 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n1o
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 211
_Distance_constraint_stats_list.Viol_count 635
_Distance_constraint_stats_list.Viol_total 166.469
_Distance_constraint_stats_list.Viol_max 0.069
_Distance_constraint_stats_list.Viol_rms 0.0075
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0022
_Distance_constraint_stats_list.Viol_average_violations_only 0.0138
_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 LEU 0.129 0.017 19 0 "[ . 1 . ]"
1 2 PRO 0.112 0.017 19 0 "[ . 1 . ]"
1 3 PRO 0.053 0.014 8 0 "[ . 1 . ]"
1 4 GLY 0.000 0.000 . 0 "[ . 1 . ]"
1 5 TRP 0.732 0.027 2 0 "[ . 1 . ]"
1 6 GLU 0.191 0.020 5 0 "[ . 1 . ]"
1 7 LYS 0.527 0.027 13 0 "[ . 1 . ]"
1 8 ARG 0.179 0.020 5 0 "[ . 1 . ]"
1 9 MET 0.000 0.000 . 0 "[ . 1 . ]"
1 10 SER 0.085 0.015 4 0 "[ . 1 . ]"
1 11 ARG 0.000 0.000 . 0 "[ . 1 . ]"
1 13 SER 0.000 0.000 . 0 "[ . 1 . ]"
1 14 GLY 0.000 0.000 . 0 "[ . 1 . ]"
1 15 ARG 0.000 0.000 . 0 "[ . 1 . ]"
1 16 VAL 0.285 0.027 19 0 "[ . 1 . ]"
1 17 TYR 0.526 0.029 7 0 "[ . 1 . ]"
1 18 TYR 1.178 0.027 16 0 "[ . 1 . ]"
1 19 PHE 1.196 0.030 10 0 "[ . 1 . ]"
1 20 ASN 0.136 0.016 6 0 "[ . 1 . ]"
1 21 HIS 0.405 0.030 10 0 "[ . 1 . ]"
1 22 ILE 0.256 0.027 2 0 "[ . 1 . ]"
1 23 THR 0.060 0.018 6 0 "[ . 1 . ]"
1 24 ASN 0.317 0.022 7 0 "[ . 1 . ]"
1 25 ALA 0.002 0.002 18 0 "[ . 1 . ]"
1 26 SER 0.149 0.010 10 0 "[ . 1 . ]"
1 27 GLN 0.192 0.027 16 0 "[ . 1 . ]"
1 28 TRP 1.219 0.029 16 0 "[ . 1 . ]"
1 29 GLU 0.973 0.064 11 0 "[ . 1 . ]"
1 30 ARG 0.214 0.019 8 0 "[ . 1 . ]"
1 31 PRO 0.376 0.018 11 0 "[ . 1 . ]"
1 32 SER 0.013 0.004 7 0 "[ . 1 . ]"
2 2 ILE 0.378 0.022 13 0 "[ . 1 . ]"
2 4 PRO 1.930 0.069 4 0 "[ . 1 . ]"
2 5 PRO 1.700 0.069 4 0 "[ . 1 . ]"
2 6 LEU 2.811 0.064 11 0 "[ . 1 . ]"
2 7 PRO 1.062 0.056 17 0 "[ . 1 . ]"
2 8 PHE 0.139 0.014 15 0 "[ . 1 . ]"
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 LEU HA 1 2 PRO HD2 3.844 2.041 5.647 3.017 2.038 3.709 0.003 15 0 "[ . 1 . ]" 1
2 1 1 LEU HA 1 2 PRO HG2 3.665 . 5.330 4.805 4.220 5.347 0.017 19 0 "[ . 1 . ]" 1
3 1 1 LEU HA 1 5 TRP HD1 3.772 2.024 5.520 4.070 2.200 5.527 0.007 5 0 "[ . 1 . ]" 1
4 1 1 LEU MD1 1 5 TRP HB2 4.247 2.134 6.360 3.806 2.130 4.689 0.004 14 0 "[ . 1 . ]" 1
5 1 1 LEU MD1 1 5 TRP HD1 3.936 2.062 5.809 3.690 2.682 5.653 . 0 0 "[ . 1 . ]" 1
6 1 1 LEU MD1 1 5 TRP HE3 4.190 2.121 6.259 5.034 3.806 6.266 0.008 18 0 "[ . 1 . ]" 1
7 1 1 LEU MD1 1 31 PRO HG2 4.138 2.109 6.167 3.077 2.187 4.647 . 0 0 "[ . 1 . ]" 1
8 1 1 LEU MD1 1 32 SER HB3 4.371 2.162 6.579 4.187 2.531 6.435 . 0 0 "[ . 1 . ]" 1
9 1 1 LEU MD2 1 5 TRP HB2 4.066 2.092 6.039 3.616 2.089 5.292 0.003 18 0 "[ . 1 . ]" 1
10 1 1 LEU MD2 1 5 TRP HD1 3.696 2.007 5.385 4.273 2.902 5.390 0.005 1 0 "[ . 1 . ]" 1
11 1 1 LEU MD2 1 5 TRP HE3 4.190 2.121 6.260 5.251 4.148 6.268 0.008 10 0 "[ . 1 . ]" 1
12 1 1 LEU MD2 1 18 TYR QD 3.979 2.072 5.887 4.462 2.352 5.738 . 0 0 "[ . 1 . ]" 1
13 1 1 LEU MD2 1 18 TYR QE 3.921 2.059 5.783 4.433 2.713 5.790 0.007 19 0 "[ . 1 . ]" 1
14 1 1 LEU MD2 1 32 SER HB3 3.870 2.047 5.694 4.681 2.047 5.698 0.004 7 0 "[ . 1 . ]" 1
15 1 1 LEU HG 1 5 TRP HD1 3.739 2.017 5.461 3.913 2.240 5.465 0.004 6 0 "[ . 1 . ]" 1
16 1 2 PRO HA 1 3 PRO HA 3.658 . 5.318 4.721 4.423 5.001 . 0 0 "[ . 1 . ]" 1
17 1 2 PRO HA 1 3 PRO HD2 3.306 . 4.694 3.117 1.938 3.778 . 0 0 "[ . 1 . ]" 1
18 1 2 PRO HA 1 3 PRO HD3 3.445 . 4.941 3.322 1.944 4.517 0.005 13 0 "[ . 1 . ]" 1
19 1 2 PRO HA 1 3 PRO HG2 3.720 2.012 5.428 4.923 4.140 5.442 0.014 8 0 "[ . 1 . ]" 1
20 1 2 PRO HA 1 5 TRP HD1 3.579 . 5.179 4.695 4.270 5.182 0.004 2 0 "[ . 1 . ]" 1
21 1 2 PRO HB2 1 3 PRO HD2 3.789 2.028 5.549 3.601 3.003 4.141 . 0 0 "[ . 1 . ]" 1
22 1 4 GLY HA3 1 5 TRP HD1 3.610 . 5.233 3.822 2.925 4.993 . 0 0 "[ . 1 . ]" 1
23 1 5 TRP HA 1 20 ASN HA 2.997 . 4.082 2.547 2.251 3.440 . 0 0 "[ . 1 . ]" 1
24 1 5 TRP HA 1 20 ASN HB3 . 2.439 5.417 4.161 3.149 4.866 . 0 0 "[ . 1 . ]" 1
25 1 5 TRP HB3 1 18 TYR QD 3.525 . 5.082 3.094 2.317 3.606 . 0 0 "[ . 1 . ]" 1
26 1 5 TRP HB3 1 18 TYR QE 3.577 . 5.175 4.908 4.053 5.200 0.024 7 0 "[ . 1 . ]" 1
27 1 5 TRP HB3 1 31 PRO HG3 3.870 2.047 5.694 4.333 3.849 5.469 . 0 0 "[ . 1 . ]" 1
28 1 5 TRP HD1 1 20 ASN HB2 2.941 . 4.049 3.993 3.522 4.065 0.016 6 0 "[ . 1 . ]" 1
29 1 5 TRP HD1 1 22 ILE HG12 3.457 . 4.963 4.974 4.965 4.991 0.027 2 0 "[ . 1 . ]" 1
30 1 5 TRP HD1 1 31 PRO HB3 3.873 2.048 5.699 5.702 5.531 5.717 0.018 11 0 "[ . 1 . ]" 1
31 1 5 TRP HE3 1 20 ASN HA 3.513 . 5.061 4.793 4.199 5.068 0.007 2 0 "[ . 1 . ]" 1
32 1 5 TRP HE3 1 31 PRO HD3 3.860 2.045 5.675 4.409 3.024 5.100 . 0 0 "[ . 1 . ]" 1
33 1 5 TRP HH2 1 20 ASN HB3 5.602 2.447 8.758 4.278 3.786 5.019 . 0 0 "[ . 1 . ]" 1
34 1 5 TRP HH2 1 25 ALA MB 3.563 . 5.150 3.769 2.299 4.736 . 0 0 "[ . 1 . ]" 1
35 1 5 TRP HH2 1 31 PRO HB2 3.653 . 5.309 4.811 4.353 5.315 0.006 13 0 "[ . 1 . ]" 1
36 1 5 TRP HZ2 1 20 ASN HB2 3.728 2.014 5.441 4.241 3.488 4.705 . 0 0 "[ . 1 . ]" 1
37 1 5 TRP HZ2 1 20 ASN HB3 5.673 2.463 8.883 4.134 3.767 4.735 . 0 0 "[ . 1 . ]" 1
38 1 5 TRP HZ2 1 25 ALA MB 3.686 2.004 5.367 4.473 3.207 5.369 0.002 18 0 "[ . 1 . ]" 1
39 1 5 TRP HZ2 1 31 PRO HB2 3.858 2.044 5.672 4.442 3.972 5.078 . 0 0 "[ . 1 . ]" 1
40 1 5 TRP HZ2 1 31 PRO HB3 4.030 2.084 5.977 3.272 2.779 3.632 . 0 0 "[ . 1 . ]" 1
41 1 5 TRP HZ3 1 20 ASN HB2 3.486 . 5.014 4.299 3.875 5.021 0.007 6 0 "[ . 1 . ]" 1
42 1 5 TRP HZ3 1 20 ASN HB3 5.440 2.409 8.471 4.354 3.328 5.046 . 0 0 "[ . 1 . ]" 1
43 1 6 GLU HA 1 7 LYS HG2 3.449 . 4.948 4.433 3.277 4.956 0.008 11 0 "[ . 1 . ]" 1
44 1 6 GLU HB2 1 8 ARG HB2 3.411 . 4.881 3.530 3.220 4.114 . 0 0 "[ . 1 . ]" 1
45 1 6 GLU HB2 1 8 ARG HB3 3.240 . 4.579 4.568 4.241 4.599 0.020 5 0 "[ . 1 . ]" 1
46 1 6 GLU HB2 1 19 PHE QD 3.606 . 5.226 2.768 2.159 4.692 . 0 0 "[ . 1 . ]" 1
47 1 6 GLU HB3 1 8 ARG HB2 3.645 . 5.295 4.063 3.357 5.144 . 0 0 "[ . 1 . ]" 1
48 1 6 GLU HB3 1 19 PHE QD 3.770 2.024 5.516 4.217 3.511 4.907 . 0 0 "[ . 1 . ]" 1
49 1 6 GLU HG2 1 19 PHE QD 3.694 2.006 5.381 4.246 2.578 5.387 0.006 2 0 "[ . 1 . ]" 1
50 1 6 GLU HG3 1 19 PHE QE 4.050 2.088 6.012 4.274 2.973 5.191 . 0 0 "[ . 1 . ]" 1
51 1 7 LYS HA 1 18 TYR HA 3.325 . 4.729 2.905 2.484 3.377 . 0 0 "[ . 1 . ]" 1
52 1 7 LYS HA 1 18 TYR QD 3.771 2.024 5.518 3.765 2.895 4.302 . 0 0 "[ . 1 . ]" 1
53 1 7 LYS HA 1 18 TYR QE 3.920 2.059 5.782 4.856 3.839 5.288 . 0 0 "[ . 1 . ]" 1
54 1 7 LYS HB2 1 18 TYR QD 3.766 2.023 5.508 5.373 4.704 5.535 0.027 13 0 "[ . 1 . ]" 1
55 1 7 LYS HB3 1 18 TYR HA 3.901 2.054 5.748 5.201 4.516 5.756 0.007 4 0 "[ . 1 . ]" 1
56 1 7 LYS HB3 1 18 TYR QD 3.957 2.067 5.848 5.206 4.543 5.807 . 0 0 "[ . 1 . ]" 1
57 1 7 LYS HB3 1 18 TYR QE 3.874 2.048 5.700 5.248 4.691 5.712 0.011 8 0 "[ . 1 . ]" 1
58 1 7 LYS HD2 1 18 TYR HA 3.555 . 5.136 4.732 2.933 5.162 0.025 6 0 "[ . 1 . ]" 1
59 1 7 LYS HD2 1 18 TYR QD 3.783 2.027 5.540 3.650 2.019 5.179 0.008 17 0 "[ . 1 . ]" 1
60 1 7 LYS HD2 1 18 TYR QE 3.761 2.022 5.500 3.008 2.015 4.973 0.007 3 0 "[ . 1 . ]" 1
61 1 7 LYS HE2 1 18 TYR HA 3.246 . 4.589 4.588 4.541 4.607 0.018 8 0 "[ . 1 . ]" 1
62 1 7 LYS HE2 1 18 TYR QD 3.454 . 4.957 4.032 1.965 4.664 . 0 0 "[ . 1 . ]" 1
63 1 7 LYS HE2 1 18 TYR QE 3.579 . 5.179 3.660 2.090 4.568 . 0 0 "[ . 1 . ]" 1
64 1 7 LYS HG2 1 18 TYR HA 3.463 . 4.974 4.065 2.936 4.996 0.023 7 0 "[ . 1 . ]" 1
65 1 7 LYS HG2 1 18 TYR QD 3.388 . 4.840 3.141 2.120 4.049 . 0 0 "[ . 1 . ]" 1
66 1 7 LYS HG2 1 18 TYR QE 3.390 . 4.845 3.274 1.935 4.832 0.001 15 0 "[ . 1 . ]" 1
67 1 8 ARG HB2 1 17 TYR QE 4.155 2.113 6.197 4.480 4.138 4.831 . 0 0 "[ . 1 . ]" 1
68 1 8 ARG HB3 1 9 MET HA 5.076 2.325 7.827 5.094 4.930 5.327 . 0 0 "[ . 1 . ]" 1
69 1 8 ARG HB3 1 17 TYR QE 3.889 2.051 5.727 3.184 2.736 3.692 . 0 0 "[ . 1 . ]" 1
70 1 8 ARG HB3 1 19 PHE HA 3.682 2.004 5.361 5.086 4.729 5.366 0.004 14 0 "[ . 1 . ]" 1
71 1 8 ARG HB3 1 19 PHE QD 3.574 . 5.170 4.474 4.075 4.876 . 0 0 "[ . 1 . ]" 1
72 1 8 ARG HG3 1 17 TYR QE 4.108 2.102 6.114 3.204 2.097 4.568 0.005 2 0 "[ . 1 . ]" 1
73 1 9 MET HG2 1 16 VAL MG1 3.980 2.072 5.888 3.970 2.360 5.399 . 0 0 "[ . 1 . ]" 1
74 1 10 SER HA 1 11 ARG HB2 3.913 2.057 5.769 4.144 3.984 4.267 . 0 0 "[ . 1 . ]" 1
75 1 10 SER HA 1 17 TYR QD 3.831 2.038 5.624 3.064 2.650 3.388 . 0 0 "[ . 1 . ]" 1
76 1 10 SER HA 1 17 TYR QE 3.462 . 4.971 2.669 2.412 2.865 . 0 0 "[ . 1 . ]" 1
77 1 10 SER HB2 1 17 TYR QD 3.625 . 5.259 3.711 3.550 3.860 . 0 0 "[ . 1 . ]" 1
78 1 10 SER HB2 1 17 TYR QE 3.583 . 5.185 4.700 4.259 5.200 0.015 4 0 "[ . 1 . ]" 1
79 1 10 SER HB2 1 28 TRP HE3 3.968 2.069 5.866 5.025 4.189 5.578 . 0 0 "[ . 1 . ]" 1
80 1 10 SER HB2 1 28 TRP HH2 3.516 . 5.067 3.160 2.626 3.918 . 0 0 "[ . 1 . ]" 1
81 1 10 SER HB3 1 17 TYR QD 3.714 2.011 5.418 2.670 2.006 3.813 0.005 17 0 "[ . 1 . ]" 1
82 1 10 SER HB3 1 17 TYR QE 3.657 . 5.316 3.799 3.017 4.755 . 0 0 "[ . 1 . ]" 1
83 1 10 SER HB3 1 28 TRP HH2 3.652 . 5.307 3.597 2.354 4.602 . 0 0 "[ . 1 . ]" 1
84 1 13 SER HA 1 14 GLY HA3 3.747 2.019 5.476 4.586 4.521 4.646 . 0 0 "[ . 1 . ]" 1
85 1 15 ARG HA 1 16 VAL MG1 4.109 2.102 6.116 4.069 3.809 5.499 . 0 0 "[ . 1 . ]" 1
86 1 15 ARG HA 1 16 VAL MG2 4.359 2.160 6.558 3.603 3.411 3.786 . 0 0 "[ . 1 . ]" 1
87 1 15 ARG HB2 1 28 TRP HH2 3.848 2.042 5.653 4.586 3.777 5.232 . 0 0 "[ . 1 . ]" 1
88 1 16 VAL HB 1 18 TYR QD 3.886 2.051 5.721 5.736 5.723 5.747 0.027 19 0 "[ . 1 . ]" 1
89 1 17 TYR HA 1 28 TRP HE3 3.921 2.059 5.783 5.738 5.425 5.812 0.029 7 0 "[ . 1 . ]" 1
90 1 17 TYR HB2 1 28 TRP HE3 3.896 2.053 5.739 5.115 4.905 5.491 . 0 0 "[ . 1 . ]" 1
91 1 17 TYR HB3 1 28 TRP HB2 3.474 . 4.992 4.814 4.501 4.998 0.006 14 0 "[ . 1 . ]" 1
92 1 17 TYR HB3 1 28 TRP HE3 3.876 2.048 5.703 4.377 4.200 4.585 . 0 0 "[ . 1 . ]" 1
93 1 17 TYR QD 1 19 PHE HB2 3.958 2.067 5.849 3.573 3.404 3.774 . 0 0 "[ . 1 . ]" 1
94 1 17 TYR QD 1 26 SER HB2 3.840 2.040 5.641 3.957 2.686 5.176 . 0 0 "[ . 1 . ]" 1
95 1 17 TYR QD 1 26 SER HB3 3.832 2.038 5.626 3.752 2.759 5.047 . 0 0 "[ . 1 . ]" 1
96 1 17 TYR QD 1 28 TRP HE3 3.993 2.075 5.911 5.864 5.738 5.930 0.020 16 0 "[ . 1 . ]" 1
97 1 17 TYR QD 2 4 PRO HB3 3.966 2.069 5.863 5.179 4.302 5.873 0.010 4 0 "[ . 1 . ]" 1
98 1 17 TYR QD 2 4 PRO HD3 4.253 2.135 6.370 4.902 4.420 5.218 . 0 0 "[ . 1 . ]" 1
99 1 17 TYR QD 2 4 PRO HG2 4.039 2.086 5.993 3.325 2.851 3.887 . 0 0 "[ . 1 . ]" 1
100 1 17 TYR QD 2 4 PRO HG3 3.998 2.076 5.920 4.608 3.889 5.324 . 0 0 "[ . 1 . ]" 1
101 1 17 TYR QE 1 19 PHE HA 4.128 2.106 6.150 3.101 2.796 3.592 . 0 0 "[ . 1 . ]" 1
102 1 17 TYR QE 1 19 PHE HB2 3.931 2.061 5.800 2.089 2.053 2.206 0.007 16 0 "[ . 1 . ]" 1
103 1 17 TYR QE 1 19 PHE HB3 3.960 2.068 5.852 3.756 3.693 3.862 . 0 0 "[ . 1 . ]" 1
104 1 17 TYR QE 1 19 PHE QD 3.978 2.072 5.884 2.694 2.401 3.025 . 0 0 "[ . 1 . ]" 1
105 1 17 TYR QE 1 19 PHE QE 4.149 2.111 6.187 4.887 4.601 5.211 . 0 0 "[ . 1 . ]" 1
106 1 17 TYR QE 1 26 SER HA 4.194 2.122 6.267 3.090 2.675 4.040 . 0 0 "[ . 1 . ]" 1
107 1 17 TYR QE 1 26 SER HB2 3.888 2.051 5.725 3.027 2.046 3.795 0.005 19 0 "[ . 1 . ]" 1
108 1 17 TYR QE 1 26 SER HB3 3.945 2.064 5.826 2.484 2.055 4.195 0.009 18 0 "[ . 1 . ]" 1
109 1 17 TYR QE 2 2 ILE HB 4.021 2.082 5.961 5.872 5.592 5.971 0.010 8 0 "[ . 1 . ]" 1
110 1 17 TYR QE 2 2 ILE MD 4.419 2.174 6.664 6.085 5.074 6.593 . 0 0 "[ . 1 . ]" 1
111 1 17 TYR QE 2 2 ILE MG 4.437 2.178 6.697 5.797 4.623 6.702 0.006 1 0 "[ . 1 . ]" 1
112 1 17 TYR QE 2 4 PRO HB3 4.166 2.115 6.216 5.083 4.179 6.109 . 0 0 "[ . 1 . ]" 1
113 1 17 TYR QE 2 4 PRO HG2 4.150 2.112 6.188 3.156 2.650 3.731 . 0 0 "[ . 1 . ]" 1
114 1 18 TYR HA 1 27 GLN HB2 3.738 2.016 5.460 5.468 5.443 5.487 0.027 16 0 "[ . 1 . ]" 1
115 1 18 TYR HB2 1 27 GLN HB2 3.367 . 4.803 2.975 2.704 3.200 . 0 0 "[ . 1 . ]" 1
116 1 18 TYR HB3 1 27 GLN HB2 3.271 . 4.633 4.165 3.706 4.533 . 0 0 "[ . 1 . ]" 1
117 1 18 TYR QD 1 27 GLN HB2 3.783 2.027 5.539 4.307 3.709 5.009 . 0 0 "[ . 1 . ]" 1
118 1 18 TYR QD 1 30 ARG HB2 3.947 2.065 5.829 5.396 3.303 5.837 0.007 17 0 "[ . 1 . ]" 1
119 1 18 TYR QD 1 30 ARG HG2 3.963 2.068 5.857 5.208 4.053 5.863 0.006 16 0 "[ . 1 . ]" 1
120 1 18 TYR QD 1 30 ARG HG3 3.570 . 5.163 4.600 3.379 5.182 0.019 8 0 "[ . 1 . ]" 1
121 1 18 TYR QD 1 31 PRO HD2 3.830 2.038 5.622 3.337 2.345 4.075 . 0 0 "[ . 1 . ]" 1
122 1 18 TYR QE 1 30 ARG HA 3.765 2.023 5.507 3.351 2.137 4.218 . 0 0 "[ . 1 . ]" 1
123 1 18 TYR QE 1 30 ARG HB2 3.825 2.037 5.614 4.661 2.143 5.622 0.007 14 0 "[ . 1 . ]" 1
124 1 18 TYR QE 1 30 ARG HG2 3.931 2.061 5.802 4.188 2.185 5.632 . 0 0 "[ . 1 . ]" 1
125 1 18 TYR QE 1 30 ARG HG3 3.511 . 5.057 3.536 2.130 4.374 . 0 0 "[ . 1 . ]" 1
126 1 18 TYR QE 1 31 PRO HD2 4.024 2.083 5.966 3.493 2.844 4.249 . 0 0 "[ . 1 . ]" 1
127 1 19 PHE HA 1 26 SER HA 3.159 . 4.436 2.253 2.042 2.389 . 0 0 "[ . 1 . ]" 1
128 1 19 PHE HA 1 26 SER HB2 3.782 2.027 5.537 4.482 3.760 5.213 . 0 0 "[ . 1 . ]" 1
129 1 19 PHE HA 1 26 SER HB3 3.931 2.061 5.802 3.937 3.427 5.305 . 0 0 "[ . 1 . ]" 1
130 1 19 PHE HB2 1 26 SER HA 3.818 2.035 5.601 3.700 3.329 4.089 . 0 0 "[ . 1 . ]" 1
131 1 19 PHE QD 1 20 ASN HA 3.757 2.021 5.494 3.990 2.495 4.393 . 0 0 "[ . 1 . ]" 1
132 1 19 PHE QD 1 21 HIS HA 3.543 . 5.115 4.988 4.521 5.123 0.008 8 0 "[ . 1 . ]" 1
133 1 19 PHE QD 1 24 ASN HA 3.665 . 5.331 5.316 5.258 5.352 0.021 13 0 "[ . 1 . ]" 1
134 1 19 PHE QD 1 26 SER HA 3.631 . 5.270 3.085 2.705 3.585 . 0 0 "[ . 1 . ]" 1
135 1 19 PHE QD 1 26 SER HB2 3.648 . 5.300 3.633 2.548 4.162 . 0 0 "[ . 1 . ]" 1
136 1 19 PHE QD 1 26 SER HB3 3.799 2.031 5.568 2.864 2.023 4.567 0.008 9 0 "[ . 1 . ]" 1
137 1 19 PHE QD 2 2 ILE HB 4.045 2.087 6.003 6.019 6.008 6.025 0.022 13 0 "[ . 1 . ]" 1
138 1 19 PHE QD 2 2 ILE MD 4.311 2.149 6.473 5.763 4.900 6.482 0.009 19 0 "[ . 1 . ]" 1
139 1 19 PHE QD 2 2 ILE MG 4.283 2.142 6.424 5.651 4.427 6.427 0.003 1 0 "[ . 1 . ]" 1
140 1 19 PHE QE 1 21 HIS HA 3.063 . 4.265 3.831 3.100 3.974 . 0 0 "[ . 1 . ]" 1
141 1 19 PHE QE 1 21 HIS HB2 3.271 . 4.633 3.899 3.505 4.190 . 0 0 "[ . 1 . ]" 1
142 1 19 PHE QE 1 21 HIS HB3 3.261 . 4.616 2.422 1.959 2.713 . 0 0 "[ . 1 . ]" 1
143 1 19 PHE QE 1 24 ASN HA 3.252 . 4.600 3.994 3.818 4.207 . 0 0 "[ . 1 . ]" 1
144 1 19 PHE QE 1 26 SER HA 3.891 2.052 5.729 4.838 4.449 5.290 . 0 0 "[ . 1 . ]" 1
145 1 19 PHE QE 1 26 SER HB2 3.632 . 5.272 5.088 3.563 5.283 0.010 10 0 "[ . 1 . ]" 1
146 1 19 PHE QE 1 26 SER HB3 3.839 2.040 5.638 4.501 3.426 5.470 . 0 0 "[ . 1 . ]" 1
147 1 19 PHE QE 2 2 ILE MD 4.075 2.094 6.056 5.092 4.356 6.060 0.003 7 0 "[ . 1 . ]" 1
148 1 19 PHE QE 2 2 ILE MG 4.200 2.123 6.277 5.182 3.907 5.776 . 0 0 "[ . 1 . ]" 1
149 1 19 PHE HZ 1 21 HIS HA 3.178 . 4.469 3.585 3.255 3.967 . 0 0 "[ . 1 . ]" 1
150 1 19 PHE HZ 1 21 HIS HB3 3.714 2.011 5.417 2.300 2.100 2.708 . 0 0 "[ . 1 . ]" 1
151 1 19 PHE HZ 1 21 HIS HD2 2.637 . 3.512 3.533 3.524 3.542 0.030 10 0 "[ . 1 . ]" 1
152 1 19 PHE HZ 1 24 ASN HA 2.942 . 4.051 4.063 4.052 4.073 0.022 7 0 "[ . 1 . ]" 1
153 1 20 ASN HB3 1 25 ALA MB 3.818 2.035 5.601 3.476 2.932 4.627 . 0 0 "[ . 1 . ]" 1
154 1 22 ILE HB 1 23 THR H 3.907 2.056 5.759 3.662 2.284 3.838 . 0 0 "[ . 1 . ]" 1
155 1 22 ILE MD 1 23 THR HA 3.510 . 5.057 4.899 4.665 5.075 0.018 6 0 "[ . 1 . ]" 1
156 1 22 ILE MD 1 23 THR HB 3.675 2.002 5.348 4.821 4.015 5.357 0.009 15 0 "[ . 1 . ]" 1
157 1 23 THR HB 1 25 ALA MB 3.800 2.031 5.569 3.118 2.406 4.447 . 0 0 "[ . 1 . ]" 1
158 1 25 ALA HA 1 26 SER HA 3.817 2.049 5.599 4.392 4.367 4.425 . 0 0 "[ . 1 . ]" 1
159 1 25 ALA MB 1 26 SER HA 4.042 2.087 5.997 4.163 4.009 4.328 . 0 0 "[ . 1 . ]" 1
160 1 26 SER HA 1 27 GLN HB2 3.853 2.043 5.663 4.519 4.247 4.706 . 0 0 "[ . 1 . ]" 1
161 1 28 TRP HB2 2 6 LEU HB3 3.048 . 4.238 2.573 1.862 2.869 . 0 0 "[ . 1 . ]" 1
162 1 28 TRP HB2 2 6 LEU MD2 3.232 . 4.565 2.180 1.889 2.581 0.011 7 0 "[ . 1 . ]" 1
163 1 28 TRP HB2 2 6 LEU HG 2.718 . 3.655 2.791 1.831 3.683 0.028 7 0 "[ . 1 . ]" 1
164 1 28 TRP HB3 2 6 LEU HB3 2.891 . 3.961 3.891 3.602 3.985 0.024 14 0 "[ . 1 . ]" 1
165 1 28 TRP HD1 2 4 PRO HB3 3.865 2.046 5.685 3.767 3.255 4.412 . 0 0 "[ . 1 . ]" 1
166 1 28 TRP HD1 2 4 PRO HD2 3.783 2.027 5.540 4.238 3.867 4.590 . 0 0 "[ . 1 . ]" 1
167 1 28 TRP HD1 2 4 PRO HG2 3.869 2.047 5.691 3.069 2.724 3.344 . 0 0 "[ . 1 . ]" 1
168 1 28 TRP HD1 2 4 PRO HG3 3.761 2.022 5.501 4.546 4.312 4.712 . 0 0 "[ . 1 . ]" 1
169 1 28 TRP HD1 2 6 LEU HB2 4.122 2.105 6.139 5.180 3.989 6.146 0.007 14 0 "[ . 1 . ]" 1
170 1 28 TRP HD1 2 6 LEU MD1 4.250 2.135 6.366 4.342 4.024 4.541 . 0 0 "[ . 1 . ]" 1
171 1 28 TRP HD1 2 6 LEU MD2 4.203 2.124 6.283 3.744 2.258 4.699 . 0 0 "[ . 1 . ]" 1
172 1 28 TRP HE3 2 6 LEU HB2 3.894 2.053 5.736 4.903 3.511 5.752 0.016 16 0 "[ . 1 . ]" 1
173 1 28 TRP HH2 2 6 LEU MD1 4.307 2.148 6.467 5.178 3.860 6.481 0.014 8 0 "[ . 1 . ]" 1
174 1 28 TRP HH2 2 6 LEU MD2 4.240 2.132 6.347 5.495 4.489 6.368 0.021 5 0 "[ . 1 . ]" 1
175 1 28 TRP HZ2 2 4 PRO HB3 3.793 2.029 5.557 5.559 5.442 5.587 0.029 16 0 "[ . 1 . ]" 1
176 1 28 TRP HZ2 2 4 PRO HD2 3.643 . 5.292 2.425 2.093 2.664 . 0 0 "[ . 1 . ]" 1
177 1 28 TRP HZ2 2 4 PRO HD3 3.836 2.039 5.633 3.929 3.535 4.211 . 0 0 "[ . 1 . ]" 1
178 1 28 TRP HZ2 2 4 PRO HG2 3.569 . 5.161 4.454 4.215 4.626 . 0 0 "[ . 1 . ]" 1
179 1 28 TRP HZ2 2 5 PRO HA 3.850 2.042 5.658 5.282 5.022 5.547 . 0 0 "[ . 1 . ]" 1
180 1 28 TRP HZ2 2 6 LEU MD2 3.728 2.014 5.442 5.363 4.624 5.469 0.027 13 0 "[ . 1 . ]" 1
181 1 29 GLU HB3 2 6 LEU HB3 2.468 . 3.213 3.264 3.245 3.277 0.064 11 0 "[ . 1 . ]" 1
182 1 30 ARG HA 1 31 PRO HD2 3.527 . 5.087 2.239 1.959 2.719 0.009 5 0 "[ . 1 . ]" 1
183 1 30 ARG HA 1 31 PRO HD3 3.144 . 4.409 2.164 1.866 2.478 0.014 17 0 "[ . 1 . ]" 1
184 1 30 ARG HA 1 31 PRO HG3 4.050 2.088 6.011 4.240 4.026 4.458 . 0 0 "[ . 1 . ]" 1
185 1 30 ARG HB2 1 31 PRO HD3 3.376 . 4.819 4.670 3.707 4.831 0.013 14 0 "[ . 1 . ]" 1
186 2 4 PRO HA 2 5 PRO HA 3.468 . 4.981 4.444 4.425 4.461 . 0 0 "[ . 1 . ]" 1
187 2 4 PRO HA 2 5 PRO HD2 1.750 . 2.250 1.513 1.496 1.538 . 0 0 "[ . 1 . ]" 1
188 2 4 PRO HA 2 5 PRO HD3 1.850 . 2.350 2.380 2.372 2.384 0.035 13 0 "[ . 1 . ]" 1
189 2 4 PRO HA 2 5 PRO HG2 2.672 . 3.573 3.632 3.624 3.642 0.069 4 0 "[ . 1 . ]" 1
190 2 5 PRO HA 2 6 LEU HA 3.614 . 5.241 4.437 4.384 4.470 . 0 0 "[ . 1 . ]" 1
191 2 6 LEU HA 2 7 PRO HD2 2.022 . 2.522 2.541 2.481 2.560 0.037 17 0 "[ . 1 . ]" 1
192 2 6 LEU HA 2 7 PRO HD3 2.102 . 2.602 1.896 1.576 2.553 0.026 15 0 "[ . 1 . ]" 1
193 2 6 LEU HB3 2 7 PRO HD2 3.203 . 4.513 2.454 1.974 3.438 . 0 0 "[ . 1 . ]" 1
194 2 6 LEU HB3 2 8 PHE QD 4.174 2.117 6.230 3.148 2.103 6.182 0.014 15 0 "[ . 1 . ]" 1
195 2 6 LEU HB3 2 8 PHE QE 4.228 2.129 6.326 3.944 2.128 6.279 0.001 6 0 "[ . 1 . ]" 1
196 2 6 LEU MD1 2 8 PHE QD 4.130 2.107 6.153 4.712 3.137 5.286 . 0 0 "[ . 1 . ]" 1
197 2 6 LEU MD1 2 8 PHE QE 4.069 2.108 6.045 5.135 2.790 6.055 0.010 2 0 "[ . 1 . ]" 1
198 2 6 LEU MD2 2 8 PHE QD 4.277 2.141 6.413 3.830 2.822 4.484 . 0 0 "[ . 1 . ]" 1
199 2 6 LEU HG 2 7 PRO HD2 2.999 . 4.153 3.387 2.393 4.146 . 0 0 "[ . 1 . ]" 1
200 2 6 LEU HG 2 7 PRO HD3 2.738 . 3.691 3.717 3.691 3.747 0.056 17 0 "[ . 1 . ]" 1
201 2 6 LEU HG 2 8 PHE QD 4.167 2.115 6.218 4.484 3.422 5.833 . 0 0 "[ . 1 . ]" 1
202 2 7 PRO HB2 2 8 PHE QD 3.984 2.073 5.894 3.827 2.455 4.665 . 0 0 "[ . 1 . ]" 1
203 2 7 PRO HB2 2 8 PHE QE 4.187 2.120 6.253 4.638 4.099 5.132 . 0 0 "[ . 1 . ]" 1
204 2 7 PRO HD2 2 8 PHE QD 3.836 2.039 5.633 2.961 2.319 3.995 . 0 0 "[ . 1 . ]" 1
205 2 7 PRO HD2 2 8 PHE QE 3.988 2.074 5.903 3.439 3.025 4.065 . 0 0 "[ . 1 . ]" 1
206 2 7 PRO HD3 2 8 PHE QD 4.049 2.088 6.009 4.434 4.007 4.824 . 0 0 "[ . 1 . ]" 1
207 2 7 PRO HD3 2 8 PHE QE 4.083 2.096 6.070 4.816 4.402 5.376 . 0 0 "[ . 1 . ]" 1
208 2 7 PRO HG2 2 8 PHE QD 3.697 2.007 5.388 3.634 2.001 5.041 0.006 16 0 "[ . 1 . ]" 1
209 2 7 PRO HG2 2 8 PHE QE 3.848 2.042 5.653 3.785 2.368 4.979 . 0 0 "[ . 1 . ]" 1
210 2 7 PRO HG3 2 8 PHE QD 3.863 2.045 5.680 4.793 3.569 5.687 0.007 3 0 "[ . 1 . ]" 1
211 2 7 PRO HG3 2 8 PHE QE 4.010 2.079 5.941 4.934 3.528 5.953 0.012 19 0 "[ . 1 . ]" 1
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