NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
377257 |
1fzt   |
4648 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1fzt
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 144
_Distance_constraint_stats_list.Viol_count 309
_Distance_constraint_stats_list.Viol_total 846.417
_Distance_constraint_stats_list.Viol_max 2.561
_Distance_constraint_stats_list.Viol_rms 0.0972
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0133
_Distance_constraint_stats_list.Viol_average_violations_only 0.1304
_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 8 ASN 1.048 0.141 19 0 "[ . 1 . 2 ]"
1 9 LEU 1.533 0.212 19 0 "[ . 1 . 2 ]"
1 10 LEU 0.156 0.083 3 0 "[ . 1 . 2 ]"
1 11 VAL 0.089 0.045 16 0 "[ . 1 . 2 ]"
1 12 LEU 0.262 0.082 12 0 "[ . 1 . 2 ]"
1 13 THR 0.137 0.101 17 0 "[ . 1 . 2 ]"
1 35 SER 0.016 0.016 16 0 "[ . 1 . 2 ]"
1 36 GLU 0.173 0.098 17 0 "[ . 1 . 2 ]"
1 37 THR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 38 GLY 0.086 0.055 17 0 "[ . 1 . 2 ]"
1 39 ILE 0.078 0.031 12 0 "[ . 1 . 2 ]"
1 40 LYS 0.173 0.098 17 0 "[ . 1 . 2 ]"
1 41 GLU 0.072 0.039 17 0 "[ . 1 . 2 ]"
1 42 ALA 0.161 0.055 17 0 "[ . 1 . 2 ]"
1 43 LYS 0.185 0.056 17 0 "[ . 1 . 2 ]"
1 44 LEU 0.104 0.053 12 0 "[ . 1 . 2 ]"
1 45 GLY 0.114 0.039 17 0 "[ . 1 . 2 ]"
1 46 GLY 0.205 0.053 16 0 "[ . 1 . 2 ]"
1 47 GLU 0.313 0.099 3 0 "[ . 1 . 2 ]"
1 48 ARG 0.104 0.053 12 0 "[ . 1 . 2 ]"
1 49 LEU 0.042 0.036 17 0 "[ . 1 . 2 ]"
1 50 LYS 0.130 0.049 16 0 "[ . 1 . 2 ]"
1 51 SER 0.190 0.099 3 0 "[ . 1 . 2 ]"
1 57 ASP 0.197 0.081 17 0 "[ . 1 . 2 ]"
1 58 ILE 2.338 0.401 7 0 "[ . 1 . 2 ]"
1 59 ALA 0.115 0.042 12 0 "[ . 1 . 2 ]"
1 60 PHE 0.323 0.102 17 0 "[ . 1 . 2 ]"
1 61 THR 0.014 0.012 17 0 "[ . 1 . 2 ]"
1 62 SER 1.575 0.307 19 0 "[ . 1 . 2 ]"
1 63 ALA 0.312 0.090 14 0 "[ . 1 . 2 ]"
1 64 LEU 1.930 0.235 16 0 "[ . 1 . 2 ]"
1 65 GLN 0.290 0.131 16 0 "[ . 1 . 2 ]"
1 66 ARG 0.008 0.008 16 0 "[ . 1 . 2 ]"
1 67 ALA 0.040 0.021 12 0 "[ . 1 . 2 ]"
1 68 GLN 1.930 0.235 16 0 "[ . 1 . 2 ]"
1 69 LYS 0.290 0.131 16 0 "[ . 1 . 2 ]"
1 70 THR 0.008 0.008 16 0 "[ . 1 . 2 ]"
1 71 CYS 0.168 0.072 12 0 "[ . 1 . 2 ]"
1 72 GLN 0.087 0.040 17 0 "[ . 1 . 2 ]"
1 73 ILE 0.050 0.050 17 0 "[ . 1 . 2 ]"
1 74 ILE 0.006 0.006 17 0 "[ . 1 . 2 ]"
1 75 LEU 0.128 0.072 12 0 "[ . 1 . 2 ]"
1 76 GLU 0.087 0.040 17 0 "[ . 1 . 2 ]"
1 77 GLU 0.050 0.050 17 0 "[ . 1 . 2 ]"
1 78 VAL 0.006 0.006 17 0 "[ . 1 . 2 ]"
1 84 GLU 0.109 0.042 12 0 "[ . 1 . 2 ]"
1 86 ILE 0.008 0.006 14 0 "[ . 1 . 2 ]"
1 88 SER 0.324 0.090 14 0 "[ . 1 . 2 ]"
1 93 GLU 2.317 0.211 14 0 "[ . 1 . 2 ]"
1 103 ASN 0.237 0.078 17 0 "[ . 1 . 2 ]"
1 104 LYS 0.116 0.066 16 0 "[ . 1 . 2 ]"
1 105 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 106 ASP 0.111 0.070 17 0 "[ . 1 . 2 ]"
1 107 ALA 0.237 0.078 17 0 "[ . 1 . 2 ]"
1 108 ARG 0.116 0.066 16 0 "[ . 1 . 2 ]"
1 109 LYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 110 LYS 0.111 0.070 17 0 "[ . 1 . 2 ]"
1 111 TRP 7.820 2.319 18 1 "[ . 1 . + 2 ]"
1 112 GLY 0.011 0.011 17 0 "[ . 1 . 2 ]"
1 113 ALA 0.268 0.111 18 0 "[ . 1 . 2 ]"
1 114 GLU 5.161 0.895 18 1 "[ . 1 . + 2 ]"
1 115 GLN 13.055 2.561 18 1 "[ . 1 . + 2 ]"
1 116 VAL 0.041 0.030 12 0 "[ . 1 . 2 ]"
1 117 GLN 0.268 0.111 18 0 "[ . 1 . 2 ]"
1 118 ILE 5.161 0.895 18 1 "[ . 1 . + 2 ]"
1 119 TRP 5.235 2.561 18 1 "[ . 1 . + 2 ]"
1 120 ARG 0.031 0.030 12 0 "[ . 1 . 2 ]"
1 133 LEU 0.097 0.045 12 0 "[ . 1 . 2 ]"
1 134 LYS 0.063 0.063 17 0 "[ . 1 . 2 ]"
1 135 ASP 0.015 0.015 16 0 "[ . 1 . 2 ]"
1 136 THR 0.092 0.076 16 0 "[ . 1 . 2 ]"
1 137 ALA 0.131 0.045 12 0 "[ . 1 . 2 ]"
1 138 GLU 0.063 0.063 17 0 "[ . 1 . 2 ]"
1 139 ARG 0.015 0.015 16 0 "[ . 1 . 2 ]"
1 140 VAL 0.092 0.076 16 0 "[ . 1 . 2 ]"
1 141 LEU 0.035 0.023 17 0 "[ . 1 . 2 ]"
1 142 PRO 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 143 TYR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 144 TYR 0.048 0.047 12 0 "[ . 1 . 2 ]"
1 145 LYS 4.379 0.426 7 0 "[ . 1 . 2 ]"
1 146 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 147 THR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 148 ILE 0.048 0.047 12 0 "[ . 1 . 2 ]"
1 149 VAL 4.378 0.426 7 0 "[ . 1 . 2 ]"
1 157 LYS 2.535 0.401 7 0 "[ . 1 . 2 ]"
1 158 VAL 1.577 0.212 19 0 "[ . 1 . 2 ]"
1 159 LEU 0.062 0.062 16 0 "[ . 1 . 2 ]"
1 160 ILE 0.182 0.101 17 0 "[ . 1 . 2 ]"
1 161 ALA 1.836 0.307 19 0 "[ . 1 . 2 ]"
1 163 HIS 0.032 0.014 12 0 "[ . 1 . 2 ]"
1 164 GLY 0.206 0.083 17 0 "[ . 1 . 2 ]"
1 165 ASN 2.494 0.211 14 0 "[ . 1 . 2 ]"
1 166 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 167 LEU 0.248 0.098 12 0 "[ . 1 . 2 ]"
1 168 ARG 0.238 0.083 17 0 "[ . 1 . 2 ]"
1 169 ALA 1.780 0.205 12 0 "[ . 1 . 2 ]"
1 170 LEU 0.042 0.034 17 0 "[ . 1 . 2 ]"
1 171 ILE 0.363 0.098 12 0 "[ . 1 . 2 ]"
1 172 MET 0.032 0.026 17 0 "[ . 1 . 2 ]"
1 173 ASP 1.603 0.205 12 0 "[ . 1 . 2 ]"
1 174 LEU 0.042 0.034 17 0 "[ . 1 . 2 ]"
1 175 GLU 0.147 0.088 17 0 "[ . 1 . 2 ]"
1 176 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 193 ILE 0.262 0.082 12 0 "[ . 1 . 2 ]"
1 195 TYR 0.156 0.083 3 0 "[ . 1 . 2 ]"
1 196 HIS 0.104 0.057 17 0 "[ . 1 . 2 ]"
1 197 LEU 1.048 0.141 19 0 "[ . 1 . 2 ]"
1 198 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 202 LYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 204 VAL 0.104 0.057 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 8 ASN H 1 197 LEU O 1.880 . 2.300 2.294 1.949 2.441 0.141 19 0 "[ . 1 . 2 ]" 1
2 1 8 ASN N 1 197 LEU O 1.880 . 3.200 2.509 2.433 2.539 . 0 0 "[ . 1 . 2 ]" 1
3 1 9 LEU O 1 158 VAL H 1.880 . 2.300 2.044 1.644 2.512 0.212 19 0 "[ . 1 . 2 ]" 1
4 1 9 LEU O 1 158 VAL N 1.880 . 3.200 2.944 2.587 3.397 0.197 7 0 "[ . 1 . 2 ]" 1
5 1 10 LEU H 1 195 TYR O 1.880 . 2.300 2.052 1.789 2.383 0.083 3 0 "[ . 1 . 2 ]" 1
6 1 10 LEU O 1 195 TYR H 1.880 . 2.300 1.679 1.530 2.099 0.050 16 0 "[ . 1 . 2 ]" 1
7 1 10 LEU O 1 195 TYR N 1.880 . 3.200 2.575 2.442 2.846 . 0 0 "[ . 1 . 2 ]" 1
8 1 11 VAL H 1 158 VAL O 1.880 . 2.300 1.640 1.548 1.810 0.032 16 0 "[ . 1 . 2 ]" 1
9 1 11 VAL N 1 158 VAL O 1.880 . 3.200 2.572 2.493 2.680 . 0 0 "[ . 1 . 2 ]" 1
10 1 11 VAL O 1 160 ILE H 1.880 . 2.300 1.838 1.535 2.096 0.045 16 0 "[ . 1 . 2 ]" 1
11 1 11 VAL O 1 160 ILE N 1.880 . 3.200 2.506 2.426 2.531 . 0 0 "[ . 1 . 2 ]" 1
12 1 12 LEU H 1 193 ILE O 1.880 . 2.300 1.601 1.498 1.694 0.082 12 0 "[ . 1 . 2 ]" 1
13 1 12 LEU N 1 193 ILE O 1.880 . 3.200 2.499 2.441 2.523 . 0 0 "[ . 1 . 2 ]" 1
14 1 12 LEU O 1 193 ILE H 1.880 . 2.300 1.745 1.554 1.898 0.026 17 0 "[ . 1 . 2 ]" 1
15 1 12 LEU O 1 193 ILE N 1.880 . 3.200 2.525 2.391 2.690 . 0 0 "[ . 1 . 2 ]" 1
16 1 13 THR H 1 160 ILE O 1.880 . 2.300 1.623 1.479 1.770 0.101 17 0 "[ . 1 . 2 ]" 1
17 1 13 THR N 1 160 ILE O 1.880 . 3.200 2.541 2.443 2.604 . 0 0 "[ . 1 . 2 ]" 1
18 1 35 SER O 1 39 ILE H 1.880 . 2.300 1.667 1.564 1.764 0.016 16 0 "[ . 1 . 2 ]" 1
19 1 35 SER O 1 39 ILE N 1.880 . 3.200 2.625 2.525 2.716 . 0 0 "[ . 1 . 2 ]" 1
20 1 36 GLU O 1 40 LYS H 1.880 . 2.300 1.597 1.482 1.620 0.098 17 0 "[ . 1 . 2 ]" 1
21 1 36 GLU O 1 40 LYS N 1.880 . 3.200 2.524 2.427 2.575 . 0 0 "[ . 1 . 2 ]" 1
22 1 37 THR O 1 41 GLU H 1.880 . 2.300 1.732 1.582 1.848 . 0 0 "[ . 1 . 2 ]" 1
23 1 37 THR O 1 41 GLU N 1.880 . 3.200 2.499 2.424 2.522 . 0 0 "[ . 1 . 2 ]" 1
24 1 38 GLY O 1 42 ALA H 1.880 . 2.300 1.619 1.525 1.644 0.055 17 0 "[ . 1 . 2 ]" 1
25 1 38 GLY O 1 42 ALA N 1.880 . 3.200 2.552 2.456 2.608 . 0 0 "[ . 1 . 2 ]" 1
26 1 39 ILE O 1 43 LYS H 1.880 . 2.300 1.636 1.549 1.691 0.031 12 0 "[ . 1 . 2 ]" 1
27 1 39 ILE O 1 43 LYS N 1.880 . 3.200 2.606 2.488 2.671 . 0 0 "[ . 1 . 2 ]" 1
28 1 40 LYS O 1 44 LEU H 1.880 . 2.300 1.740 1.631 1.908 . 0 0 "[ . 1 . 2 ]" 1
29 1 41 GLU O 1 45 GLY H 1.880 . 2.300 1.618 1.541 1.764 0.039 17 0 "[ . 1 . 2 ]" 1
30 1 41 GLU O 1 45 GLY N 1.880 . 3.200 2.515 2.440 2.542 . 0 0 "[ . 1 . 2 ]" 1
31 1 42 ALA O 1 46 GLY H 1.880 . 2.300 1.641 1.527 1.705 0.053 16 0 "[ . 1 . 2 ]" 1
32 1 42 ALA O 1 46 GLY N 1.880 . 3.200 2.611 2.497 2.674 . 0 0 "[ . 1 . 2 ]" 1
33 1 43 LYS O 1 47 GLU H 1.880 . 2.300 1.614 1.524 1.651 0.056 17 0 "[ . 1 . 2 ]" 1
34 1 43 LYS O 1 47 GLU N 1.880 . 3.200 2.559 2.438 2.622 . 0 0 "[ . 1 . 2 ]" 1
35 1 44 LEU O 1 48 ARG H 1.880 . 2.300 1.640 1.527 1.794 0.053 12 0 "[ . 1 . 2 ]" 1
36 1 44 LEU O 1 48 ARG N 1.880 . 3.200 2.502 2.415 2.552 . 0 0 "[ . 1 . 2 ]" 1
37 1 45 GLY O 1 49 LEU H 1.880 . 2.300 1.646 1.544 1.778 0.036 17 0 "[ . 1 . 2 ]" 1
38 1 45 GLY O 1 49 LEU N 1.880 . 3.200 2.537 2.497 2.594 . 0 0 "[ . 1 . 2 ]" 1
39 1 46 GLY O 1 50 LYS H 1.880 . 2.300 1.654 1.531 1.758 0.049 16 0 "[ . 1 . 2 ]" 1
40 1 46 GLY O 1 50 LYS N 1.880 . 3.200 2.594 2.496 2.688 . 0 0 "[ . 1 . 2 ]" 1
41 1 47 GLU O 1 51 SER H 1.880 . 2.300 1.909 1.589 2.399 0.099 3 0 "[ . 1 . 2 ]" 1
42 1 57 ASP OD1 1 157 LYS H 1.880 . 2.300 1.659 1.499 1.991 0.081 17 0 "[ . 1 . 2 ]" 1
43 1 57 ASP OD1 1 157 LYS N 1.880 . 3.200 2.538 2.442 2.776 . 0 0 "[ . 1 . 2 ]" 1
44 1 58 ILE H 1 157 LYS O 1.880 . 2.300 2.224 1.899 2.701 0.401 7 0 "[ . 1 . 2 ]" 1
45 1 58 ILE N 1 157 LYS O 1.880 . 3.200 2.974 2.630 3.480 0.280 7 0 "[ . 1 . 2 ]" 1
46 1 58 ILE O 1 159 LEU H 1.880 . 2.300 1.699 1.585 1.804 . 0 0 "[ . 1 . 2 ]" 1
47 1 58 ILE O 1 159 LEU N 1.880 . 3.200 2.575 2.498 2.724 . 0 0 "[ . 1 . 2 ]" 1
48 1 59 ALA H 1 84 GLU O 1.880 . 2.300 1.688 1.538 1.891 0.042 12 0 "[ . 1 . 2 ]" 1
49 1 59 ALA N 1 84 GLU O 1.880 . 3.200 2.515 2.439 2.664 . 0 0 "[ . 1 . 2 ]" 1
50 1 59 ALA O 1 86 ILE H 1.880 . 2.300 1.640 1.574 1.832 0.006 14 0 "[ . 1 . 2 ]" 1
51 1 59 ALA O 1 86 ILE N 1.880 . 3.200 2.523 2.341 2.631 . 0 0 "[ . 1 . 2 ]" 1
52 1 60 PHE H 1 159 LEU O 1.880 . 2.300 1.708 1.518 1.866 0.062 16 0 "[ . 1 . 2 ]" 1
53 1 60 PHE N 1 159 LEU O 1.880 . 3.200 2.534 2.442 2.609 . 0 0 "[ . 1 . 2 ]" 1
54 1 60 PHE O 1 161 ALA H 1.880 . 2.300 1.607 1.478 1.727 0.102 17 0 "[ . 1 . 2 ]" 1
55 1 60 PHE O 1 161 ALA N 1.880 . 3.200 2.538 2.447 2.608 . 0 0 "[ . 1 . 2 ]" 1
56 1 61 THR H 1 86 ILE O 1.880 . 2.300 1.735 1.578 2.000 0.002 7 0 "[ . 1 . 2 ]" 1
57 1 61 THR N 1 86 ILE O 1.880 . 3.200 2.612 2.475 2.859 . 0 0 "[ . 1 . 2 ]" 1
58 1 61 THR O 1 88 SER H 1.880 . 2.300 1.785 1.568 2.167 0.012 17 0 "[ . 1 . 2 ]" 1
59 1 61 THR O 1 88 SER N 1.880 . 3.200 2.644 2.458 2.940 . 0 0 "[ . 1 . 2 ]" 1
60 1 62 SER H 1 161 ALA O 1.880 . 2.300 2.207 1.832 2.607 0.307 19 0 "[ . 1 . 2 ]" 1
61 1 62 SER N 1 161 ALA O 1.880 . 3.200 2.903 2.609 3.320 0.120 19 0 "[ . 1 . 2 ]" 1
62 1 63 ALA H 1 88 SER O 1.880 . 2.300 2.063 1.663 2.390 0.090 14 0 "[ . 1 . 2 ]" 1
63 1 63 ALA N 1 88 SER O 1.880 . 3.200 2.617 2.458 2.735 . 0 0 "[ . 1 . 2 ]" 1
64 1 64 LEU O 1 68 GLN H 1.880 . 2.300 1.988 1.608 2.482 0.182 16 0 "[ . 1 . 2 ]" 1
65 1 64 LEU O 1 68 GLN N 1.880 . 3.200 2.929 2.535 3.435 0.235 16 0 "[ . 1 . 2 ]" 1
66 1 65 GLN O 1 69 LYS H 1.880 . 2.300 1.607 1.449 1.729 0.131 16 0 "[ . 1 . 2 ]" 1
67 1 65 GLN O 1 69 LYS N 1.880 . 3.200 2.491 2.408 2.551 . 0 0 "[ . 1 . 2 ]" 1
68 1 66 ARG O 1 70 THR H 1.880 . 2.300 1.661 1.572 1.803 0.008 16 0 "[ . 1 . 2 ]" 1
69 1 66 ARG O 1 70 THR N 1.880 . 3.200 2.590 2.512 2.705 . 0 0 "[ . 1 . 2 ]" 1
70 1 67 ALA O 1 71 CYS H 1.880 . 2.300 1.808 1.559 2.117 0.021 12 0 "[ . 1 . 2 ]" 1
71 1 67 ALA O 1 71 CYS N 1.880 . 3.200 2.606 2.490 2.802 . 0 0 "[ . 1 . 2 ]" 1
72 1 71 CYS O 1 75 LEU H 1.880 . 2.300 1.610 1.508 1.658 0.072 12 0 "[ . 1 . 2 ]" 1
73 1 71 CYS O 1 75 LEU N 1.880 . 3.200 2.547 2.447 2.586 . 0 0 "[ . 1 . 2 ]" 1
74 1 72 GLN O 1 76 GLU H 1.880 . 2.300 1.603 1.540 1.647 0.040 17 0 "[ . 1 . 2 ]" 1
75 1 72 GLN O 1 76 GLU N 1.880 . 3.200 2.513 2.433 2.551 . 0 0 "[ . 1 . 2 ]" 1
76 1 73 ILE O 1 77 GLU H 1.880 . 2.300 1.745 1.530 1.864 0.050 17 0 "[ . 1 . 2 ]" 1
77 1 73 ILE O 1 77 GLU N 1.880 . 3.200 2.508 2.422 2.555 . 0 0 "[ . 1 . 2 ]" 1
78 1 74 ILE O 1 78 VAL H 1.880 . 2.300 1.665 1.574 2.180 0.006 17 0 "[ . 1 . 2 ]" 1
79 1 74 ILE O 1 78 VAL N 1.880 . 3.200 2.559 2.445 2.608 . 0 0 "[ . 1 . 2 ]" 1
80 1 93 GLU OE1 1 165 ASN H 1.880 . 2.300 2.401 2.111 2.511 0.211 14 0 "[ . 1 . 2 ]" 1
81 1 103 ASN O 1 107 ALA H 1.880 . 2.300 1.595 1.502 1.687 0.078 17 0 "[ . 1 . 2 ]" 1
82 1 103 ASN O 1 107 ALA N 1.880 . 3.200 2.567 2.475 2.650 . 0 0 "[ . 1 . 2 ]" 1
83 1 104 LYS O 1 108 ARG H 1.880 . 2.300 1.617 1.514 1.805 0.066 16 0 "[ . 1 . 2 ]" 1
84 1 104 LYS O 1 108 ARG N 1.880 . 3.200 2.521 2.456 2.581 . 0 0 "[ . 1 . 2 ]" 1
85 1 105 ASP O 1 109 LYS H 1.880 . 2.300 1.921 1.659 2.202 . 0 0 "[ . 1 . 2 ]" 1
86 1 105 ASP O 1 109 LYS N 1.880 . 3.200 2.492 2.387 2.514 . 0 0 "[ . 1 . 2 ]" 1
87 1 106 ASP O 1 110 LYS H 1.880 . 2.300 1.658 1.510 1.897 0.070 17 0 "[ . 1 . 2 ]" 1
88 1 106 ASP O 1 110 LYS N 1.880 . 3.200 2.544 2.456 2.605 . 0 0 "[ . 1 . 2 ]" 1
89 1 111 TRP O 1 115 GLN H 1.880 . 2.300 2.524 2.186 4.619 2.319 18 1 "[ . 1 . + 2 ]" 1
90 1 111 TRP O 1 115 GLN N 1.880 . 3.200 3.129 2.796 5.185 1.985 18 1 "[ . 1 . + 2 ]" 1
91 1 112 GLY O 1 116 VAL H 1.880 . 2.300 1.727 1.569 1.877 0.011 17 0 "[ . 1 . 2 ]" 1
92 1 112 GLY O 1 116 VAL N 1.880 . 3.200 2.623 2.471 2.763 . 0 0 "[ . 1 . 2 ]" 1
93 1 113 ALA O 1 117 GLN H 1.880 . 2.300 1.699 1.498 2.411 0.111 18 0 "[ . 1 . 2 ]" 1
94 1 113 ALA O 1 117 GLN N 1.880 . 3.200 2.533 2.411 3.011 . 0 0 "[ . 1 . 2 ]" 1
95 1 114 GLU O 1 118 ILE H 1.880 . 2.300 2.160 1.832 3.195 0.895 18 1 "[ . 1 . + 2 ]" 1
96 1 114 GLU O 1 118 ILE N 1.880 . 3.200 3.099 2.781 4.001 0.801 18 1 "[ . 1 . + 2 ]" 1
97 1 115 GLN O 1 119 TRP H 1.880 . 2.300 2.073 1.724 4.802 2.502 18 1 "[ . 1 . + 2 ]" 1
98 1 115 GLN O 1 119 TRP N 1.880 . 3.200 2.779 2.446 5.761 2.561 18 1 "[ . 1 . + 2 ]" 1
99 1 116 VAL O 1 120 ARG H 1.880 . 2.300 1.628 1.550 1.710 0.030 12 0 "[ . 1 . 2 ]" 1
100 1 116 VAL O 1 120 ARG N 1.880 . 3.200 2.514 2.423 2.616 . 0 0 "[ . 1 . 2 ]" 1
101 1 133 LEU O 1 137 ALA H 1.880 . 2.300 1.616 1.535 1.695 0.045 12 0 "[ . 1 . 2 ]" 1
102 1 133 LEU O 1 137 ALA N 1.880 . 3.200 2.571 2.478 2.632 . 0 0 "[ . 1 . 2 ]" 1
103 1 134 LYS O 1 138 GLU H 1.880 . 2.300 1.644 1.517 1.736 0.063 17 0 "[ . 1 . 2 ]" 1
104 1 134 LYS O 1 138 GLU N 1.880 . 3.200 2.548 2.463 2.620 . 0 0 "[ . 1 . 2 ]" 1
105 1 135 ASP O 1 139 ARG H 1.880 . 2.300 1.797 1.565 2.044 0.015 16 0 "[ . 1 . 2 ]" 1
106 1 135 ASP O 1 139 ARG N 1.880 . 3.200 2.605 2.479 2.787 . 0 0 "[ . 1 . 2 ]" 1
107 1 136 THR O 1 140 VAL H 1.880 . 2.300 1.798 1.564 2.376 0.076 16 0 "[ . 1 . 2 ]" 1
108 1 136 THR O 1 140 VAL N 1.880 . 3.200 2.467 2.224 2.551 . 0 0 "[ . 1 . 2 ]" 1
109 1 137 ALA O 1 141 LEU H 1.880 . 2.300 1.651 1.557 1.782 0.023 17 0 "[ . 1 . 2 ]" 1
110 1 137 ALA O 1 141 LEU N 1.880 . 3.200 2.566 2.499 2.690 . 0 0 "[ . 1 . 2 ]" 1
111 1 141 LEU O 1 145 LYS H 1.880 . 2.300 1.645 1.579 1.749 0.001 8 0 "[ . 1 . 2 ]" 1
112 1 141 LEU O 1 145 LYS N 1.880 . 3.200 2.548 2.478 2.629 . 0 0 "[ . 1 . 2 ]" 1
113 1 142 PRO O 1 146 SER H 1.880 . 2.300 1.701 1.509 2.134 . 0 0 "[ . 1 . 2 ]" 1
114 1 142 PRO O 1 146 SER N 1.880 . 3.200 2.525 2.431 2.720 . 0 0 "[ . 1 . 2 ]" 1
115 1 143 TYR O 1 147 THR H 1.880 . 2.300 1.780 1.583 1.985 . 0 0 "[ . 1 . 2 ]" 1
116 1 143 TYR O 1 147 THR N 1.880 . 3.200 2.609 2.436 2.807 . 0 0 "[ . 1 . 2 ]" 1
117 1 144 TYR O 1 148 ILE H 1.880 . 2.300 1.799 1.533 1.918 0.047 12 0 "[ . 1 . 2 ]" 1
118 1 144 TYR O 1 148 ILE N 1.880 . 3.200 2.460 2.370 2.514 . 0 0 "[ . 1 . 2 ]" 1
119 1 145 LYS O 1 149 VAL H 1.880 . 2.300 2.275 1.884 2.716 0.416 7 0 "[ . 1 . 2 ]" 1
120 1 145 LYS O 1 149 VAL N 1.880 . 3.200 3.056 2.661 3.626 0.426 7 0 "[ . 1 . 2 ]" 1
121 1 163 HIS O 1 167 LEU H 1.880 . 2.300 1.653 1.566 1.849 0.014 12 0 "[ . 1 . 2 ]" 1
122 1 163 HIS O 1 167 LEU N 1.880 . 3.200 2.611 2.518 2.778 . 0 0 "[ . 1 . 2 ]" 1
123 1 164 GLY O 1 168 ARG H 1.880 . 2.300 1.638 1.497 1.745 0.083 17 0 "[ . 1 . 2 ]" 1
124 1 164 GLY O 1 168 ARG N 1.880 . 3.200 2.496 2.416 2.537 . 0 0 "[ . 1 . 2 ]" 1
125 1 165 ASN O 1 169 ALA H 1.880 . 2.300 1.612 1.511 1.685 0.069 17 0 "[ . 1 . 2 ]" 1
126 1 165 ASN O 1 169 ALA N 1.880 . 3.200 2.580 2.461 2.644 . 0 0 "[ . 1 . 2 ]" 1
127 1 166 SER O 1 170 LEU H 1.880 . 2.300 1.726 1.587 1.899 . 0 0 "[ . 1 . 2 ]" 1
128 1 166 SER O 1 170 LEU N 1.880 . 3.200 2.662 2.523 2.818 . 0 0 "[ . 1 . 2 ]" 1
129 1 167 LEU O 1 171 ILE H 1.880 . 2.300 1.596 1.482 1.696 0.098 12 0 "[ . 1 . 2 ]" 1
130 1 167 LEU O 1 171 ILE N 1.880 . 3.200 2.499 2.411 2.547 . 0 0 "[ . 1 . 2 ]" 1
131 1 168 ARG O 1 172 MET H 1.880 . 2.300 1.665 1.554 1.791 0.026 17 0 "[ . 1 . 2 ]" 1
132 1 168 ARG O 1 172 MET N 1.880 . 3.200 2.570 2.456 2.691 . 0 0 "[ . 1 . 2 ]" 1
133 1 169 ALA O 1 173 ASP H 1.880 . 2.300 2.010 1.709 2.505 0.205 12 0 "[ . 1 . 2 ]" 1
134 1 169 ALA O 1 173 ASP N 1.880 . 3.200 2.921 2.628 3.396 0.196 12 0 "[ . 1 . 2 ]" 1
135 1 170 LEU O 1 174 LEU H 1.880 . 2.300 1.631 1.546 1.792 0.034 17 0 "[ . 1 . 2 ]" 1
136 1 170 LEU O 1 174 LEU N 1.880 . 3.200 2.510 2.463 2.547 . 0 0 "[ . 1 . 2 ]" 1
137 1 171 ILE O 1 175 GLU H 1.880 . 2.300 1.628 1.492 1.851 0.088 17 0 "[ . 1 . 2 ]" 1
138 1 171 ILE O 1 175 GLU N 1.880 . 3.200 2.513 2.418 2.576 . 0 0 "[ . 1 . 2 ]" 1
139 1 172 MET O 1 176 GLY H 1.880 . 2.300 1.777 1.626 2.124 . 0 0 "[ . 1 . 2 ]" 1
140 1 172 MET O 1 176 GLY N 1.880 . 3.200 2.507 2.430 2.556 . 0 0 "[ . 1 . 2 ]" 1
141 1 196 HIS O 1 204 VAL H 1.880 . 2.300 1.653 1.523 2.079 0.057 17 0 "[ . 1 . 2 ]" 1
142 1 196 HIS O 1 204 VAL N 1.880 . 3.200 2.481 2.393 2.530 . 0 0 "[ . 1 . 2 ]" 1
143 1 198 ASP H 1 202 LYS O 1.880 . 2.300 1.666 1.601 1.837 . 0 0 "[ . 1 . 2 ]" 1
144 1 198 ASP N 1 202 LYS O 1.880 . 3.200 2.540 2.426 2.602 . 0 0 "[ . 1 . 2 ]" 1
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