NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
409531 |
1znt   |
6656 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1znt
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 163
_Distance_constraint_stats_list.Viol_count 314
_Distance_constraint_stats_list.Viol_total 815.458
_Distance_constraint_stats_list.Viol_max 0.621
_Distance_constraint_stats_list.Viol_rms 0.0713
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0154
_Distance_constraint_stats_list.Viol_average_violations_only 0.1443
_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 VAL 0.093 0.055 12 0 "[ . 1 . ]"
1 2 GLY 0.260 0.088 14 0 "[ . 1 . ]"
1 3 GLU 0.167 0.088 14 0 "[ . 1 . ]"
1 4 CYS 1.158 0.139 3 0 "[ . 1 . ]"
1 5 VAL 3.314 0.156 5 0 "[ . 1 . ]"
1 6 ARG 4.570 0.272 8 0 "[ . 1 . ]"
1 7 GLY 4.338 0.272 8 0 "[ . 1 . ]"
1 8 ARG 9.966 0.589 17 8 "[ ***. - ** .*+ ]"
1 9 CYS 1.362 0.121 4 0 "[ . 1 . ]"
1 10 PRO 0.368 0.055 16 0 "[ . 1 . ]"
1 11 SER 1.147 0.210 3 0 "[ . 1 . ]"
1 12 GLY 0.779 0.210 3 0 "[ . 1 . ]"
1 13 MET 0.282 0.058 6 0 "[ . 1 . ]"
1 14 CYS 0.619 0.099 6 0 "[ . 1 . ]"
1 15 CYS 0.450 0.060 18 0 "[ . 1 . ]"
1 16 SER 9.300 0.621 4 12 "[***+. *-** ** ** ]"
1 17 GLN 9.471 0.621 4 12 "[***+. *-** ** ** ]"
1 19 GLY 0.000 0.000 . 0 "[ . 1 . ]"
1 21 CYS 0.030 0.030 14 0 "[ . 1 . ]"
1 22 GLY 0.099 0.099 6 0 "[ . 1 . ]"
1 23 LYS 2.270 0.313 14 0 "[ . 1 . ]"
1 24 GLY 2.270 0.313 14 0 "[ . 1 . ]"
1 26 LYS 8.526 0.531 10 3 "[- * + . ]"
1 27 TYR 0.701 0.093 13 0 "[ . 1 . ]"
1 28 CYS 5.437 0.264 10 0 "[ . 1 . ]"
1 29 GLY 0.411 0.139 12 0 "[ . 1 . ]"
1 30 ARG 0.856 0.104 1 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 VAL HA 1 2 GLY H . . 2.500 2.197 2.028 2.555 0.055 12 0 "[ . 1 . ]" 1
2 1 1 VAL HA 1 3 GLU H . . 5.000 3.666 3.069 4.886 . 0 0 "[ . 1 . ]" 1
3 1 1 VAL HB 1 2 GLY H . . 5.500 3.800 2.461 4.400 . 0 0 "[ . 1 . ]" 1
4 1 1 VAL QG 1 2 GLY H . . 6.590 3.089 2.200 3.801 . 0 0 "[ . 1 . ]" 1
5 1 1 VAL MG1 1 2 GLY H . . 7.700 3.679 2.464 4.319 . 0 0 "[ . 1 . ]" 1
6 1 1 VAL MG2 1 2 GLY H . . 7.700 3.665 2.215 4.357 . 0 0 "[ . 1 . ]" 1
7 1 2 GLY H 1 3 GLU H . . 3.500 2.415 1.832 3.588 0.088 14 0 "[ . 1 . ]" 1
8 1 3 GLU H 1 3 GLU QB . . 3.150 2.528 2.220 2.951 . 0 0 "[ . 1 . ]" 1
9 1 3 GLU H 1 4 CYS H . . 5.000 4.578 4.334 4.693 . 0 0 "[ . 1 . ]" 1
10 1 3 GLU HA 1 4 CYS H . . 3.000 2.300 2.165 2.462 . 0 0 "[ . 1 . ]" 1
11 1 3 GLU QB 1 4 CYS H . . 4.180 2.840 2.261 3.693 . 0 0 "[ . 1 . ]" 1
12 1 3 GLU QG 1 4 CYS H . . 6.180 3.951 3.085 4.538 . 0 0 "[ . 1 . ]" 1
13 1 4 CYS CB 1 15 CYS SG . . 3.100 3.033 2.978 3.070 . 0 0 "[ . 1 . ]" 1
14 1 4 CYS H 1 4 CYS HB2 . . 3.500 2.713 2.312 3.517 0.017 11 0 "[ . 1 . ]" 1
15 1 4 CYS H 1 19 GLY QA . . 6.180 3.559 3.083 3.892 . 0 0 "[ . 1 . ]" 1
16 1 4 CYS H 1 21 CYS H . . 5.000 4.287 3.513 5.030 0.030 14 0 "[ . 1 . ]" 1
17 1 4 CYS HA 1 5 VAL H . . 2.500 2.319 2.133 2.532 0.032 12 0 "[ . 1 . ]" 1
18 1 4 CYS HA 1 5 VAL QG . . 8.960 3.500 3.149 4.076 . 0 0 "[ . 1 . ]" 1
19 1 4 CYS HB2 1 5 VAL H . . 3.500 3.321 2.151 3.639 0.139 3 0 "[ . 1 . ]" 1
20 1 4 CYS HB2 1 7 GLY H . . 3.500 2.719 2.254 3.571 0.071 17 0 "[ . 1 . ]" 1
21 1 4 CYS HB2 1 7 GLY QA . . 6.080 3.858 2.907 4.735 . 0 0 "[ . 1 . ]" 1
22 1 4 CYS HB2 1 8 ARG H . . 5.000 4.052 3.350 4.663 . 0 0 "[ . 1 . ]" 1
23 1 4 CYS HB3 1 5 VAL H . . 3.500 2.669 2.217 3.607 0.107 11 0 "[ . 1 . ]" 1
24 1 4 CYS HB3 1 7 GLY H . . 5.000 2.913 2.279 4.528 . 0 0 "[ . 1 . ]" 1
25 1 4 CYS HB3 1 7 GLY QA . . 6.080 3.901 2.848 5.251 . 0 0 "[ . 1 . ]" 1
26 1 4 CYS HB3 1 8 ARG H . . 5.000 3.421 2.656 4.987 . 0 0 "[ . 1 . ]" 1
27 1 4 CYS SG 1 15 CYS CB . . 3.100 3.042 2.991 3.090 . 0 0 "[ . 1 . ]" 1
28 1 4 CYS SG 1 15 CYS SG . . 2.100 2.033 2.025 2.045 . 0 0 "[ . 1 . ]" 1
29 1 5 VAL H 1 5 VAL HB . . 2.500 2.541 2.512 2.590 0.090 17 0 "[ . 1 . ]" 1
30 1 5 VAL H 1 6 ARG H . . 5.000 3.458 3.254 3.776 . 0 0 "[ . 1 . ]" 1
31 1 5 VAL H 1 8 ARG H . . 3.000 3.057 2.848 3.156 0.156 5 0 "[ . 1 . ]" 1
32 1 5 VAL HA 1 6 ARG H . . 2.500 2.463 2.303 2.588 0.088 17 0 "[ . 1 . ]" 1
33 1 6 ARG H 1 6 ARG QG . . 4.080 3.150 2.608 3.736 . 0 0 "[ . 1 . ]" 1
34 1 6 ARG H 1 7 GLY H . . 2.500 2.645 2.570 2.772 0.272 8 0 "[ . 1 . ]" 1
35 1 6 ARG HA 1 7 GLY H . . 2.500 2.587 2.421 2.647 0.147 6 0 "[ . 1 . ]" 1
36 1 7 GLY H 1 8 ARG H . . 3.000 2.440 2.205 2.839 . 0 0 "[ . 1 . ]" 1
37 1 8 ARG H 1 8 ARG HB2 . . 2.500 2.481 2.356 2.595 0.095 6 0 "[ . 1 . ]" 1
38 1 8 ARG H 1 8 ARG HB3 . . 3.000 3.447 2.955 3.589 0.589 17 8 "[ ***. - ** .*+ ]" 1
39 1 8 ARG H 1 8 ARG QD . . 6.080 4.485 3.136 5.176 . 0 0 "[ . 1 . ]" 1
40 1 8 ARG H 1 8 ARG HG2 . . 5.000 3.948 2.952 4.857 . 0 0 "[ . 1 . ]" 1
41 1 8 ARG H 1 8 ARG HG3 . . 5.000 4.366 3.339 4.742 . 0 0 "[ . 1 . ]" 1
42 1 8 ARG H 1 9 CYS H . . 5.000 4.456 4.395 4.521 . 0 0 "[ . 1 . ]" 1
43 1 8 ARG HA 1 9 CYS H . . 2.500 2.416 2.173 2.608 0.108 5 0 "[ . 1 . ]" 1
44 1 8 ARG HB3 1 9 CYS H . . 3.000 2.453 2.126 2.997 . 0 0 "[ . 1 . ]" 1
45 1 8 ARG QD 1 9 CYS H . . 6.080 3.518 1.936 5.086 . 0 0 "[ . 1 . ]" 1
46 1 8 ARG HG2 1 9 CYS H . . 5.500 3.998 1.969 4.636 . 0 0 "[ . 1 . ]" 1
47 1 8 ARG HG3 1 9 CYS H . . 5.500 4.016 2.034 4.614 . 0 0 "[ . 1 . ]" 1
48 1 9 CYS CB 1 21 CYS SG . . 3.100 3.018 2.965 3.068 . 0 0 "[ . 1 . ]" 1
49 1 9 CYS H 1 9 CYS HB2 . . 3.000 2.873 2.536 3.067 0.067 18 0 "[ . 1 . ]" 1
50 1 9 CYS H 1 9 CYS HB3 . . 3.500 3.463 2.574 3.621 0.121 4 0 "[ . 1 . ]" 1
51 1 9 CYS HA 1 10 PRO QD . . 3.390 2.290 2.162 2.629 . 0 0 "[ . 1 . ]" 1
52 1 9 CYS QB 1 10 PRO QD . . 4.480 2.238 2.030 3.261 . 0 0 "[ . 1 . ]" 1
53 1 9 CYS QB 1 13 MET H . . 6.080 4.063 3.349 4.421 . 0 0 "[ . 1 . ]" 1
54 1 9 CYS QB 1 13 MET HA . . 6.080 4.816 4.436 5.510 . 0 0 "[ . 1 . ]" 1
55 1 9 CYS QB 1 13 MET HB2 . . 3.080 2.354 2.136 2.839 . 0 0 "[ . 1 . ]" 1
56 1 9 CYS QB 1 13 MET QG . . 5.000 3.410 2.401 3.971 . 0 0 "[ . 1 . ]" 1
57 1 9 CYS HB2 1 10 PRO HD2 . . 5.000 3.669 2.442 4.266 . 0 0 "[ . 1 . ]" 1
58 1 9 CYS HB2 1 10 PRO HD3 . . 5.500 4.264 3.722 4.754 . 0 0 "[ . 1 . ]" 1
59 1 9 CYS HB3 1 10 PRO HD2 . . 5.500 2.354 2.065 3.800 . 0 0 "[ . 1 . ]" 1
60 1 9 CYS HB3 1 10 PRO HD3 . . 5.000 3.291 2.835 4.207 . 0 0 "[ . 1 . ]" 1
61 1 9 CYS SG 1 21 CYS CB . . 3.100 3.019 2.973 3.065 . 0 0 "[ . 1 . ]" 1
62 1 9 CYS SG 1 21 CYS SG . . 2.100 2.032 2.024 2.040 . 0 0 "[ . 1 . ]" 1
63 1 10 PRO HA 1 11 SER H . . 2.500 2.489 2.248 2.555 0.055 16 0 "[ . 1 . ]" 1
64 1 10 PRO HB2 1 11 SER H . . 3.000 2.690 2.052 2.976 . 0 0 "[ . 1 . ]" 1
65 1 10 PRO HB3 1 11 SER H . . 3.500 2.816 2.258 3.523 0.023 5 0 "[ . 1 . ]" 1
66 1 11 SER H 1 11 SER QB . . 3.040 2.622 2.272 2.888 . 0 0 "[ . 1 . ]" 1
67 1 11 SER H 1 12 GLY H . . 5.500 4.074 2.821 4.580 . 0 0 "[ . 1 . ]" 1
68 1 11 SER HA 1 12 GLY H . . 2.500 2.387 2.194 2.710 0.210 3 0 "[ . 1 . ]" 1
69 1 11 SER HA 1 13 MET H . . 5.000 4.197 3.493 4.679 . 0 0 "[ . 1 . ]" 1
70 1 11 SER QB 1 12 GLY H . . 4.080 3.415 2.666 3.782 . 0 0 "[ . 1 . ]" 1
71 1 12 GLY H 1 13 MET H . . 5.000 2.924 1.958 3.423 . 0 0 "[ . 1 . ]" 1
72 1 13 MET H 1 13 MET HB2 . . 2.500 2.480 2.396 2.525 0.025 14 0 "[ . 1 . ]" 1
73 1 13 MET H 1 13 MET QG . . 4.080 2.420 2.104 3.014 . 0 0 "[ . 1 . ]" 1
74 1 13 MET HA 1 14 CYS H . . 2.500 2.426 2.352 2.542 0.042 18 0 "[ . 1 . ]" 1
75 1 13 MET HB2 1 14 CYS H . . 3.500 3.490 3.358 3.558 0.058 6 0 "[ . 1 . ]" 1
76 1 13 MET HB2 1 22 GLY H . . 5.000 4.525 4.007 4.967 . 0 0 "[ . 1 . ]" 1
77 1 13 MET HB3 1 14 CYS H . . 3.000 2.400 2.280 2.522 . 0 0 "[ . 1 . ]" 1
78 1 13 MET HB3 1 21 CYS HA . . 5.500 4.467 3.460 5.086 . 0 0 "[ . 1 . ]" 1
79 1 14 CYS CB 1 28 CYS SG . . 3.100 3.076 3.010 3.120 0.020 10 0 "[ . 1 . ]" 1
80 1 14 CYS H 1 14 CYS HB2 . . 3.500 2.777 2.627 2.928 . 0 0 "[ . 1 . ]" 1
81 1 14 CYS H 1 21 CYS HA . . 5.500 4.349 3.916 4.702 . 0 0 "[ . 1 . ]" 1
82 1 14 CYS H 1 21 CYS QB . . 6.080 4.236 3.442 5.370 . 0 0 "[ . 1 . ]" 1
83 1 14 CYS H 1 22 GLY H . . 3.000 2.642 2.401 3.099 0.099 6 0 "[ . 1 . ]" 1
84 1 14 CYS H 1 23 LYS HA . . 5.000 3.480 2.992 4.141 . 0 0 "[ . 1 . ]" 1
85 1 14 CYS H 1 27 TYR QB . . 5.500 3.595 3.042 4.333 . 0 0 "[ . 1 . ]" 1
86 1 14 CYS HA 1 15 CYS H . . 2.500 2.467 2.303 2.560 0.060 18 0 "[ . 1 . ]" 1
87 1 14 CYS HB2 1 15 CYS H . . 4.500 3.373 3.052 3.747 . 0 0 "[ . 1 . ]" 1
88 1 14 CYS HB2 1 22 GLY H . . 5.500 3.992 3.704 4.321 . 0 0 "[ . 1 . ]" 1
89 1 14 CYS HB2 1 27 TYR QB . . 5.000 2.942 2.670 3.129 . 0 0 "[ . 1 . ]" 1
90 1 14 CYS HB2 1 28 CYS H . . 5.500 3.544 3.255 3.734 . 0 0 "[ . 1 . ]" 1
91 1 14 CYS HB2 1 28 CYS HA . . 3.000 2.274 2.065 2.524 . 0 0 "[ . 1 . ]" 1
92 1 14 CYS HB3 1 15 CYS H . . 3.500 2.631 2.302 3.016 . 0 0 "[ . 1 . ]" 1
93 1 14 CYS HB3 1 27 TYR QB . . 4.500 4.183 3.906 4.349 . 0 0 "[ . 1 . ]" 1
94 1 14 CYS SG 1 28 CYS CB . . 3.100 3.022 2.991 3.085 . 0 0 "[ . 1 . ]" 1
95 1 14 CYS SG 1 28 CYS SG . . 2.100 2.044 2.035 2.052 . 0 0 "[ . 1 . ]" 1
96 1 15 CYS H 1 15 CYS HB2 . . 3.000 2.725 2.379 3.021 0.021 10 0 "[ . 1 . ]" 1
97 1 15 CYS H 1 15 CYS HB3 . . 3.500 2.883 2.454 3.549 0.049 13 0 "[ . 1 . ]" 1
98 1 15 CYS H 1 16 SER H . . 5.500 4.514 4.420 4.653 . 0 0 "[ . 1 . ]" 1
99 1 15 CYS HA 1 16 SER H . . 2.500 2.252 2.134 2.434 . 0 0 "[ . 1 . ]" 1
100 1 15 CYS HA 1 21 CYS HA . . 3.500 2.362 2.109 2.980 . 0 0 "[ . 1 . ]" 1
101 1 15 CYS HB2 1 16 SER H . . 5.000 4.072 3.675 4.237 . 0 0 "[ . 1 . ]" 1
102 1 15 CYS HB3 1 16 SER H . . 5.500 3.685 2.743 4.128 . 0 0 "[ . 1 . ]" 1
103 1 16 SER H 1 16 SER QB . . 3.240 2.507 2.158 2.718 . 0 0 "[ . 1 . ]" 1
104 1 16 SER H 1 17 GLN H . . 5.000 4.585 4.392 4.695 . 0 0 "[ . 1 . ]" 1
105 1 16 SER H 1 17 GLN HA . . 5.000 5.517 5.288 5.621 0.621 4 12 "[***+. *-** ** ** ]" 1
106 1 16 SER H 1 21 CYS HA . . 4.500 3.489 3.171 3.972 . 0 0 "[ . 1 . ]" 1
107 1 16 SER H 1 27 TYR QD . . 7.000 2.999 2.230 3.694 . 0 0 "[ . 1 . ]" 1
108 1 16 SER HA 1 17 GLN H . . 3.000 2.443 2.276 2.622 . 0 0 "[ . 1 . ]" 1
109 1 16 SER HA 1 27 TYR HA . . 5.500 2.825 2.174 3.736 . 0 0 "[ . 1 . ]" 1
110 1 16 SER HA 1 27 TYR QB . . 5.500 4.360 3.456 5.149 . 0 0 "[ . 1 . ]" 1
111 1 16 SER HA 1 27 TYR QD . . 7.700 4.279 3.640 4.981 . 0 0 "[ . 1 . ]" 1
112 1 16 SER QB 1 17 GLN H . . 3.080 2.499 2.071 2.807 . 0 0 "[ . 1 . ]" 1
113 1 16 SER QB 1 27 TYR H . . 6.080 4.589 4.143 5.189 . 0 0 "[ . 1 . ]" 1
114 1 16 SER QB 1 27 TYR HA . . 4.080 2.364 1.991 2.932 . 0 0 "[ . 1 . ]" 1
115 1 16 SER QB 1 27 TYR QB . . 6.080 3.639 2.733 4.126 . 0 0 "[ . 1 . ]" 1
116 1 16 SER QB 1 27 TYR QD . . 5.280 2.475 2.185 3.093 . 0 0 "[ . 1 . ]" 1
117 1 16 SER QB 1 27 TYR QE . . 8.280 3.846 3.257 4.658 . 0 0 "[ . 1 . ]" 1
118 1 17 GLN H 1 17 GLN HB2 . . 3.500 2.767 2.128 3.525 0.025 3 0 "[ . 1 . ]" 1
119 1 17 GLN H 1 17 GLN HB3 . . 3.500 3.096 2.327 3.588 0.088 7 0 "[ . 1 . ]" 1
120 1 17 GLN H 1 17 GLN QG . . 4.080 2.884 2.056 3.757 . 0 0 "[ . 1 . ]" 1
121 1 17 GLN HA 1 17 GLN QG . . 3.510 2.751 2.345 3.381 . 0 0 "[ . 1 . ]" 1
122 1 17 GLN HA 1 19 GLY H . . 5.000 3.427 2.931 3.929 . 0 0 "[ . 1 . ]" 1
123 1 21 CYS HA 1 22 GLY H . . 2.500 2.252 2.161 2.332 . 0 0 "[ . 1 . ]" 1
124 1 21 CYS HA 1 27 TYR QD . . 7.700 2.971 2.288 3.770 . 0 0 "[ . 1 . ]" 1
125 1 21 CYS QB 1 22 GLY H . . 4.080 2.953 2.328 3.638 . 0 0 "[ . 1 . ]" 1
126 1 22 GLY H 1 27 TYR QB . . 3.500 2.562 2.286 2.937 . 0 0 "[ . 1 . ]" 1
127 1 22 GLY H 1 27 TYR QD . . 7.700 3.333 2.516 3.775 . 0 0 "[ . 1 . ]" 1
128 1 22 GLY QA 1 23 LYS H . . 2.610 2.289 2.126 2.361 . 0 0 "[ . 1 . ]" 1
129 1 22 GLY QA 1 27 TYR QD . . 8.280 3.095 2.767 3.393 . 0 0 "[ . 1 . ]" 1
130 1 22 GLY HA2 1 23 LYS H . . 3.500 2.607 2.389 2.936 . 0 0 "[ . 1 . ]" 1
131 1 22 GLY HA3 1 23 LYS H . . 3.000 2.578 2.182 2.777 . 0 0 "[ . 1 . ]" 1
132 1 23 LYS H 1 23 LYS QB . . 3.240 2.426 2.208 2.729 . 0 0 "[ . 1 . ]" 1
133 1 23 LYS H 1 23 LYS HG2 . . 5.000 4.146 2.144 4.755 . 0 0 "[ . 1 . ]" 1
134 1 23 LYS H 1 23 LYS HG3 . . 5.000 3.861 2.515 4.621 . 0 0 "[ . 1 . ]" 1
135 1 23 LYS H 1 24 GLY QA . . 6.080 4.320 3.917 4.862 . 0 0 "[ . 1 . ]" 1
136 1 23 LYS HA 1 23 LYS QG . . 3.500 2.499 2.099 3.260 . 0 0 "[ . 1 . ]" 1
137 1 23 LYS HA 1 24 GLY H . . 3.000 2.957 2.441 3.313 0.313 14 0 "[ . 1 . ]" 1
138 1 24 GLY QA 1 26 LYS H . . 6.080 3.925 3.389 4.731 . 0 0 "[ . 1 . ]" 1
139 1 26 LYS H 1 26 LYS HB2 . . 2.500 2.350 2.095 2.501 0.001 17 0 "[ . 1 . ]" 1
140 1 26 LYS H 1 26 LYS HB3 . . 3.000 3.460 3.045 3.531 0.531 10 3 "[- * + . ]" 1
141 1 26 LYS H 1 26 LYS QD . . 6.080 3.996 3.442 4.973 . 0 0 "[ . 1 . ]" 1
142 1 26 LYS H 1 26 LYS QG . . 4.080 2.542 2.134 3.612 . 0 0 "[ . 1 . ]" 1
143 1 26 LYS H 1 27 TYR H . . 3.500 2.793 2.130 2.991 . 0 0 "[ . 1 . ]" 1
144 1 26 LYS HA 1 26 LYS QG . . 3.500 2.477 2.249 2.906 . 0 0 "[ . 1 . ]" 1
145 1 26 LYS HA 1 28 CYS H . . 5.000 4.825 4.443 5.079 0.079 12 0 "[ . 1 . ]" 1
146 1 26 LYS HB2 1 27 TYR H . . 5.500 3.345 2.755 3.723 . 0 0 "[ . 1 . ]" 1
147 1 26 LYS HB2 1 27 TYR QD . . 5.700 4.070 2.868 4.712 . 0 0 "[ . 1 . ]" 1
148 1 26 LYS HB2 1 27 TYR QE . . 7.700 4.587 3.714 5.326 . 0 0 "[ . 1 . ]" 1
149 1 26 LYS HB3 1 26 LYS QD . . 3.520 2.632 2.275 3.050 . 0 0 "[ . 1 . ]" 1
150 1 26 LYS HB3 1 27 TYR H . . 5.500 3.893 2.978 4.220 . 0 0 "[ . 1 . ]" 1
151 1 26 LYS HB3 1 27 TYR QD . . 7.700 4.698 2.639 5.386 . 0 0 "[ . 1 . ]" 1
152 1 27 TYR H 1 27 TYR QB . . 3.000 2.430 2.314 2.583 . 0 0 "[ . 1 . ]" 1
153 1 27 TYR H 1 28 CYS H . . 2.500 2.259 2.141 2.392 . 0 0 "[ . 1 . ]" 1
154 1 27 TYR QB 1 28 CYS H . . 2.400 2.398 2.150 2.493 0.093 13 0 "[ . 1 . ]" 1
155 1 27 TYR QB 1 28 CYS HA . . 5.000 3.801 3.504 4.099 . 0 0 "[ . 1 . ]" 1
156 1 28 CYS H 1 28 CYS HB2 . . 3.000 2.305 2.077 2.544 . 0 0 "[ . 1 . ]" 1
157 1 28 CYS H 1 28 CYS QB . . 2.610 2.178 2.008 2.339 . 0 0 "[ . 1 . ]" 1
158 1 28 CYS H 1 28 CYS HB3 . . 2.500 2.689 2.608 2.764 0.264 10 0 "[ . 1 . ]" 1
159 1 28 CYS H 1 29 GLY H . . 3.500 2.740 2.247 3.639 0.139 12 0 "[ . 1 . ]" 1
160 1 28 CYS H 1 30 ARG HA . . 5.000 5.022 4.790 5.104 0.104 1 0 "[ . 1 . ]" 1
161 1 28 CYS HB2 1 29 GLY H . . 5.500 3.949 3.427 4.514 . 0 0 "[ . 1 . ]" 1
162 1 28 CYS HB3 1 29 GLY H . . 5.000 3.227 2.085 4.353 . 0 0 "[ . 1 . ]" 1
163 1 29 GLY H 1 30 ARG HA . . 5.000 4.414 3.934 5.084 0.084 17 0 "[ . 1 . ]" 1
stop_
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