NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
531992 |
2lm5   |
18099 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lm5
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 14
_Distance_constraint_stats_list.Viol_count 112
_Distance_constraint_stats_list.Viol_total 581.496
_Distance_constraint_stats_list.Viol_max 1.793
_Distance_constraint_stats_list.Viol_rms 0.5779
_Distance_constraint_stats_list.Viol_average_all_restraints 0.4154
_Distance_constraint_stats_list.Viol_average_violations_only 0.5192
_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
1 139 ASP 1.276 0.132 10 0 "[ . 1]"
1 141 ASP 22.804 1.464 4 10 [-**+******]
1 143 ASP 11.009 1.525 6 10 [*****+*-**]
1 145 THR 0.318 0.054 1 0 "[ . 1]"
1 150 ASP 0.288 0.066 2 0 "[ . 1]"
1 184 ASP 16.256 1.793 1 10 [+******-**]
1 186 ASP 2.421 1.155 10 1 "[ . +]"
1 188 ASP 2.585 0.320 7 0 "[ . 1]"
1 190 THR 1.081 0.143 8 0 "[ . 1]"
1 195 GLU 0.112 0.026 7 0 "[ . 1]"
2 1 CA 35.695 1.525 6 10 [*****+*-**]
3 1 CA 22.455 1.793 1 10 [+********-]
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 1 141 ASP OD2 2 1 CA CA 3.770 3.470 4.070 2.647 2.627 2.661 0.843 2 10 [-+********] 1
2 1 141 ASP OD1 2 1 CA CA 2.340 2.040 2.640 4.097 4.087 4.104 1.464 4 10 [***+*-****] 1
3 1 139 ASP OD1 2 1 CA CA 2.170 . 2.470 2.598 2.591 2.602 0.132 10 0 "[ . 1]" 1
4 1 145 THR O 2 1 CA CA 2.320 2.020 2.620 2.652 2.626 2.674 0.054 1 0 "[ . 1]" 1
5 1 143 ASP OD2 2 1 CA CA 2.340 2.040 2.640 3.741 3.194 4.165 1.525 6 10 [*****+*-**] 1
6 1 150 ASP OD2 2 1 CA CA 2.510 2.210 2.810 2.797 2.622 2.876 0.066 2 0 "[ . 1]" 1
7 1 150 ASP OD1 2 1 CA CA 3.960 3.660 4.260 3.999 3.735 4.279 0.019 6 0 "[ . 1]" 1
8 1 186 ASP OD2 3 1 CA CA 3.570 3.270 3.870 3.707 2.718 3.878 0.552 10 1 "[ . +]" 1
9 1 186 ASP OD1 3 1 CA CA 2.350 2.050 2.650 2.835 2.706 3.805 1.155 10 1 "[ . +]" 1
10 1 184 ASP OD1 3 1 CA CA 2.270 . 2.570 4.196 4.118 4.363 1.793 1 10 [+******-**] 1
11 1 190 THR O 3 1 CA CA 2.390 2.090 2.690 2.798 2.776 2.833 0.143 8 0 "[ . 1]" 1
12 1 188 ASP OD2 3 1 CA CA 2.270 . 2.570 2.829 2.726 2.890 0.320 7 0 "[ . 1]" 1
13 1 195 GLU OE2 3 1 CA CA 2.760 2.460 3.060 3.050 2.941 3.086 0.026 7 0 "[ . 1]" 1
14 1 195 GLU OE1 3 1 CA CA 2.420 2.120 2.720 2.621 2.619 2.625 . 0 0 "[ . 1]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 130
_Distance_constraint_stats_list.Viol_count 570
_Distance_constraint_stats_list.Viol_total 378.650
_Distance_constraint_stats_list.Viol_max 0.290
_Distance_constraint_stats_list.Viol_rms 0.0494
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0291
_Distance_constraint_stats_list.Viol_average_violations_only 0.0664
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 33 LYS 0.912 0.124 8 0 "[ . 1]"
1 34 GLU 0.017 0.017 1 0 "[ . 1]"
1 35 LEU 0.652 0.117 8 0 "[ . 1]"
1 36 LEU 0.000 0.000 . 0 "[ . 1]"
1 37 ALA 2.390 0.202 10 0 "[ . 1]"
1 38 GLU 0.017 0.017 1 0 "[ . 1]"
1 39 TYR 0.652 0.117 8 0 "[ . 1]"
1 40 GLN 0.000 0.000 . 0 "[ . 1]"
1 41 ASP 1.478 0.202 10 0 "[ . 1]"
1 47 LYS 0.029 0.010 5 0 "[ . 1]"
1 48 GLN 0.011 0.005 4 0 "[ . 1]"
1 49 GLU 0.868 0.117 10 0 "[ . 1]"
1 50 ILE 0.859 0.107 4 0 "[ . 1]"
1 51 LEU 1.177 0.126 10 0 "[ . 1]"
1 52 LEU 0.051 0.018 10 0 "[ . 1]"
1 53 ALA 0.886 0.117 10 0 "[ . 1]"
1 54 HIS 1.780 0.109 8 0 "[ . 1]"
1 55 ARG 1.865 0.126 10 0 "[ . 1]"
1 56 ARG 0.040 0.018 10 0 "[ . 1]"
1 57 PHE 0.018 0.015 6 0 "[ . 1]"
1 58 CYS 0.920 0.109 8 0 "[ . 1]"
1 59 GLU 0.716 0.100 1 0 "[ . 1]"
1 68 VAL 0.175 0.024 9 0 "[ . 1]"
1 72 LEU 0.175 0.024 9 0 "[ . 1]"
1 76 VAL 1.599 0.162 6 0 "[ . 1]"
1 85 PRO 0.747 0.100 8 0 "[ . 1]"
1 89 ALA 0.747 0.100 8 0 "[ . 1]"
1 93 LYS 0.332 0.058 2 0 "[ . 1]"
1 94 GLU 0.008 0.008 6 0 "[ . 1]"
1 95 ARG 0.850 0.111 1 0 "[ . 1]"
1 96 ILE 0.108 0.068 6 0 "[ . 1]"
1 97 CYS 0.332 0.058 2 0 "[ . 1]"
1 98 ARG 0.008 0.008 6 0 "[ . 1]"
1 99 VAL 0.850 0.111 1 0 "[ . 1]"
1 100 PHE 0.108 0.068 6 0 "[ . 1]"
1 109 LEU 1.599 0.162 6 0 "[ . 1]"
1 111 PHE 0.316 0.120 8 0 "[ . 1]"
1 112 GLU 0.407 0.082 6 0 "[ . 1]"
1 113 ASP 0.331 0.116 7 0 "[ . 1]"
1 114 PHE 0.987 0.180 8 0 "[ . 1]"
1 115 LEU 0.416 0.120 8 0 "[ . 1]"
1 116 ASP 0.779 0.082 6 0 "[ . 1]"
1 117 LEU 0.769 0.131 8 0 "[ . 1]"
1 118 LEU 2.608 0.193 1 0 "[ . 1]"
1 119 SER 3.163 0.260 9 0 "[ . 1]"
1 120 VAL 0.373 0.080 6 0 "[ . 1]"
1 121 PHE 0.438 0.131 8 0 "[ . 1]"
1 122 SER 1.621 0.193 1 0 "[ . 1]"
1 123 ASP 3.063 0.260 9 0 "[ . 1]"
1 127 PRO 0.111 0.027 8 0 "[ . 1]"
1 128 ASP 0.378 0.065 1 0 "[ . 1]"
1 129 ILE 0.190 0.046 9 0 "[ . 1]"
1 130 LYS 0.397 0.120 6 0 "[ . 1]"
1 131 SER 1.279 0.172 8 0 "[ . 1]"
1 132 HIS 0.939 0.117 8 0 "[ . 1]"
1 133 TYR 0.332 0.048 3 0 "[ . 1]"
1 134 ALA 0.397 0.120 6 0 "[ . 1]"
1 135 PHE 1.168 0.172 8 0 "[ . 1]"
1 136 ARG 0.561 0.117 8 0 "[ . 1]"
1 137 ILE 0.142 0.048 3 0 "[ . 1]"
1 146 LEU 1.255 0.138 3 0 "[ . 1]"
1 148 ARG 0.260 0.066 9 0 "[ . 1]"
1 149 GLU 0.494 0.101 1 0 "[ . 1]"
1 150 ASP 0.136 0.054 4 0 "[ . 1]"
1 151 LEU 0.025 0.025 9 0 "[ . 1]"
1 152 SER 3.459 0.290 2 0 "[ . 1]"
1 153 ARG 0.755 0.101 1 0 "[ . 1]"
1 154 LEU 0.178 0.054 4 0 "[ . 1]"
1 155 VAL 0.047 0.025 9 0 "[ . 1]"
1 156 ASN 3.199 0.290 2 0 "[ . 1]"
1 157 CYS 1.888 0.163 5 0 "[ . 1]"
1 158 LEU 0.042 0.042 1 0 "[ . 1]"
1 159 THR 0.022 0.014 8 0 "[ . 1]"
1 160 GLY 0.000 0.000 . 0 "[ . 1]"
1 161 GLU 1.627 0.163 5 0 "[ . 1]"
1 170 SER 0.136 0.036 3 0 "[ . 1]"
1 171 GLU 0.346 0.058 10 0 "[ . 1]"
1 172 MET 1.273 0.109 10 0 "[ . 1]"
1 173 LYS 0.813 0.076 1 0 "[ . 1]"
1 174 GLN 0.362 0.053 1 0 "[ . 1]"
1 175 LEU 0.346 0.058 10 0 "[ . 1]"
1 176 ILE 1.836 0.109 10 0 "[ . 1]"
1 177 ASP 0.896 0.076 1 0 "[ . 1]"
1 178 ASN 0.308 0.053 1 0 "[ . 1]"
1 179 ILE 1.510 0.154 1 0 "[ . 1]"
1 180 LEU 0.563 0.099 5 0 "[ . 1]"
1 181 GLU 0.083 0.030 9 0 "[ . 1]"
1 182 GLU 0.081 0.046 8 0 "[ . 1]"
1 183 SER 1.510 0.154 1 0 "[ . 1]"
1 191 ILE 1.255 0.138 3 0 "[ . 1]"
1 193 LEU 0.008 0.008 9 0 "[ . 1]"
1 194 SER 1.546 0.131 10 0 "[ . 1]"
1 195 GLU 1.491 0.215 2 0 "[ . 1]"
1 196 PHE 0.000 0.000 . 0 "[ . 1]"
1 197 GLN 0.406 0.064 5 0 "[ . 1]"
1 198 HIS 1.546 0.131 10 0 "[ . 1]"
1 199 VAL 1.491 0.215 2 0 "[ . 1]"
1 200 ILE 0.000 0.000 . 0 "[ . 1]"
1 201 SER 0.398 0.064 5 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 76 VAL H 1 109 LEU O 2.100 . 2.300 2.273 2.112 2.351 0.051 6 0 "[ . 1]" 2
2 1 76 VAL N 1 109 LEU O 3.100 2.900 3.300 3.106 2.948 3.295 . 0 0 "[ . 1]" 2
3 1 76 VAL O 1 109 LEU H 2.100 . 2.300 2.414 2.362 2.462 0.162 6 0 "[ . 1]" 2
4 1 76 VAL O 1 109 LEU N 3.100 2.900 3.300 3.328 3.274 3.378 0.078 7 0 "[ . 1]" 2
5 1 146 LEU O 1 191 ILE H 2.100 . 2.300 2.327 2.297 2.351 0.051 7 0 "[ . 1]" 2
6 1 146 LEU O 1 191 ILE N 3.100 2.900 3.300 3.278 3.244 3.317 0.017 6 0 "[ . 1]" 2
7 1 146 LEU H 1 191 ILE O 2.100 . 2.300 2.396 2.362 2.438 0.138 3 0 "[ . 1]" 2
8 1 146 LEU N 1 191 ILE O 3.100 2.900 3.300 3.142 3.077 3.211 . 0 0 "[ . 1]" 2
9 1 33 LYS O 1 37 ALA H 2.100 . 2.300 2.390 2.370 2.424 0.124 8 0 "[ . 1]" 2
10 1 33 LYS O 1 37 ALA N 3.100 2.900 3.300 3.256 3.217 3.315 0.015 2 0 "[ . 1]" 2
11 1 34 GLU O 1 38 GLU H 2.100 . 2.300 2.240 2.178 2.317 0.017 1 0 "[ . 1]" 2
12 1 34 GLU O 1 38 GLU N 3.100 2.900 3.300 3.076 3.014 3.150 . 0 0 "[ . 1]" 2
13 1 35 LEU O 1 39 TYR H 2.100 . 2.300 2.365 2.338 2.417 0.117 8 0 "[ . 1]" 2
14 1 35 LEU O 1 39 TYR N 3.100 2.900 3.300 3.231 3.205 3.256 . 0 0 "[ . 1]" 2
15 1 36 LEU O 1 40 GLN H 2.100 . 2.300 2.114 1.935 2.198 . 0 0 "[ . 1]" 2
16 1 36 LEU O 1 40 GLN N 3.100 2.900 3.300 3.020 2.914 3.095 . 0 0 "[ . 1]" 2
17 1 37 ALA O 1 41 ASP H 2.100 . 2.300 2.448 2.417 2.502 0.202 10 0 "[ . 1]" 2
18 1 37 ALA O 1 41 ASP N 3.100 2.900 3.300 3.206 3.168 3.254 . 0 0 "[ . 1]" 2
19 1 47 LYS O 1 51 LEU H 2.100 . 2.300 2.100 1.983 2.301 0.001 10 0 "[ . 1]" 2
20 1 47 LYS O 1 51 LEU N 3.100 2.900 3.300 2.989 2.890 3.197 0.010 5 0 "[ . 1]" 2
21 1 48 GLN O 1 52 LEU H 2.100 . 2.300 1.972 1.936 2.005 . 0 0 "[ . 1]" 2
22 1 48 GLN O 1 52 LEU N 3.100 2.900 3.300 2.927 2.895 2.963 0.005 4 0 "[ . 1]" 2
23 1 49 GLU O 1 53 ALA H 2.100 . 2.300 1.922 1.889 1.964 0.011 9 0 "[ . 1]" 2
24 1 49 GLU O 1 53 ALA N 3.100 2.900 3.300 2.814 2.783 2.857 0.117 10 0 "[ . 1]" 2
25 1 50 ILE O 1 54 HIS H 2.100 . 2.300 1.939 1.896 2.015 0.004 4 0 "[ . 1]" 2
26 1 50 ILE O 1 54 HIS N 3.100 2.900 3.300 2.815 2.793 2.859 0.107 4 0 "[ . 1]" 2
27 1 51 LEU O 1 55 ARG H 2.100 . 2.300 2.398 2.356 2.426 0.126 10 0 "[ . 1]" 2
28 1 51 LEU O 1 55 ARG N 3.100 2.900 3.300 3.310 3.252 3.333 0.033 3 0 "[ . 1]" 2
29 1 52 LEU O 1 56 ARG H 2.100 . 2.300 2.236 1.982 2.314 0.014 2 0 "[ . 1]" 2
30 1 52 LEU O 1 56 ARG N 3.100 2.900 3.300 3.145 2.882 3.214 0.018 10 0 "[ . 1]" 2
31 1 53 ALA O 1 57 PHE H 2.100 . 2.300 2.000 1.941 2.047 . 0 0 "[ . 1]" 2
32 1 53 ALA O 1 57 PHE N 3.100 2.900 3.300 2.935 2.885 2.989 0.015 6 0 "[ . 1]" 2
33 1 54 HIS O 1 58 CYS H 2.100 . 2.300 2.204 2.103 2.289 . 0 0 "[ . 1]" 2
34 1 54 HIS O 1 58 CYS N 3.100 2.900 3.300 2.808 2.791 2.829 0.109 8 0 "[ . 1]" 2
35 1 55 ARG O 1 59 GLU H 2.100 . 2.300 2.371 2.345 2.400 0.100 1 0 "[ . 1]" 2
36 1 55 ARG O 1 59 GLU N 3.100 2.900 3.300 3.263 3.202 3.305 0.005 1 0 "[ . 1]" 2
37 1 68 VAL O 1 72 LEU H 2.100 . 2.300 1.904 1.897 1.915 0.003 1 0 "[ . 1]" 2
38 1 68 VAL O 1 72 LEU N 3.100 2.900 3.300 2.883 2.876 2.894 0.024 9 0 "[ . 1]" 2
39 1 85 PRO O 1 89 ALA H 2.100 . 2.300 2.375 2.339 2.400 0.100 8 0 "[ . 1]" 2
40 1 85 PRO O 1 89 ALA N 3.100 2.900 3.300 3.231 3.203 3.266 . 0 0 "[ . 1]" 2
41 1 93 LYS O 1 97 CYS H 2.100 . 2.300 2.333 2.313 2.358 0.058 2 0 "[ . 1]" 2
42 1 93 LYS O 1 97 CYS N 3.100 2.900 3.300 3.238 3.214 3.252 . 0 0 "[ . 1]" 2
43 1 94 GLU O 1 98 ARG H 2.100 . 2.300 2.168 2.076 2.308 0.008 6 0 "[ . 1]" 2
44 1 94 GLU O 1 98 ARG N 3.100 2.900 3.300 3.072 2.994 3.224 . 0 0 "[ . 1]" 2
45 1 95 ARG O 1 99 VAL H 2.100 . 2.300 1.909 1.888 1.950 0.012 1 0 "[ . 1]" 2
46 1 95 ARG O 1 99 VAL N 3.100 2.900 3.300 2.818 2.789 2.852 0.111 1 0 "[ . 1]" 2
47 1 96 ILE O 1 100 PHE H 2.100 . 2.300 2.128 1.943 2.264 . 0 0 "[ . 1]" 2
48 1 96 ILE O 1 100 PHE N 3.100 2.900 3.300 2.979 2.832 3.138 0.068 6 0 "[ . 1]" 2
49 1 111 PHE O 1 115 LEU H 2.100 . 2.300 2.139 1.975 2.420 0.120 8 0 "[ . 1]" 2
50 1 111 PHE O 1 115 LEU N 3.100 2.900 3.300 2.987 2.873 3.248 0.027 1 0 "[ . 1]" 2
51 1 112 GLU O 1 116 ASP H 2.100 . 2.300 2.202 1.936 2.381 0.081 2 0 "[ . 1]" 2
52 1 112 GLU O 1 116 ASP N 3.100 2.900 3.300 3.089 2.818 3.254 0.082 6 0 "[ . 1]" 2
53 1 113 ASP O 1 117 LEU H 2.100 . 2.300 2.152 1.945 2.343 0.043 2 0 "[ . 1]" 2
54 1 113 ASP O 1 117 LEU N 3.100 2.900 3.300 3.030 2.784 3.229 0.116 7 0 "[ . 1]" 2
55 1 114 PHE O 1 118 LEU H 2.100 . 2.300 2.382 2.342 2.480 0.180 8 0 "[ . 1]" 2
56 1 114 PHE O 1 118 LEU N 3.100 2.900 3.300 3.311 3.275 3.407 0.107 8 0 "[ . 1]" 2
57 1 115 LEU O 1 119 SER H 2.100 . 2.300 2.176 1.973 2.345 0.045 7 0 "[ . 1]" 2
58 1 115 LEU O 1 119 SER N 3.100 2.900 3.300 3.132 2.942 3.305 0.005 7 0 "[ . 1]" 2
59 1 116 ASP O 1 120 VAL H 2.100 . 2.300 2.060 1.904 2.347 0.047 4 0 "[ . 1]" 2
60 1 116 ASP O 1 120 VAL N 3.100 2.900 3.300 2.972 2.820 3.215 0.080 6 0 "[ . 1]" 2
61 1 117 LEU O 1 121 PHE H 2.100 . 2.300 2.038 1.817 2.292 0.083 8 0 "[ . 1]" 2
62 1 117 LEU O 1 121 PHE N 3.100 2.900 3.300 2.984 2.769 3.261 0.131 8 0 "[ . 1]" 2
63 1 118 LEU O 1 122 SER H 2.100 . 2.300 2.322 2.299 2.335 0.035 9 0 "[ . 1]" 2
64 1 118 LEU O 1 122 SER N 3.100 2.900 3.300 2.760 2.707 2.833 0.193 1 0 "[ . 1]" 2
65 1 119 SER O 1 123 ASP H 2.100 . 2.300 2.493 2.402 2.560 0.260 9 0 "[ . 1]" 2
66 1 119 SER O 1 123 ASP N 3.100 2.900 3.300 3.413 3.336 3.468 0.168 9 0 "[ . 1]" 2
67 1 127 PRO O 1 131 SER H 2.100 . 2.300 2.251 1.909 2.323 0.023 9 0 "[ . 1]" 2
68 1 127 PRO O 1 131 SER N 3.100 2.900 3.300 3.196 2.873 3.289 0.027 8 0 "[ . 1]" 2
69 1 128 ASP O 1 132 HIS H 2.100 . 2.300 2.314 2.096 2.365 0.065 1 0 "[ . 1]" 2
70 1 128 ASP O 1 132 HIS N 3.100 2.900 3.300 3.254 3.037 3.313 0.013 10 0 "[ . 1]" 2
71 1 129 ILE O 1 133 TYR H 2.100 . 2.300 2.086 1.883 2.344 0.044 8 0 "[ . 1]" 2
72 1 129 ILE O 1 133 TYR N 3.100 2.900 3.300 3.037 2.854 3.297 0.046 9 0 "[ . 1]" 2
73 1 130 LYS O 1 134 ALA H 2.100 . 2.300 2.057 1.881 2.296 0.019 7 0 "[ . 1]" 2
74 1 130 LYS O 1 134 ALA N 3.100 2.900 3.300 2.964 2.780 3.237 0.120 6 0 "[ . 1]" 2
75 1 131 SER O 1 135 PHE H 2.100 . 2.300 1.997 1.842 2.100 0.058 2 0 "[ . 1]" 2
76 1 131 SER O 1 135 PHE N 3.100 2.900 3.300 2.789 2.728 2.855 0.172 8 0 "[ . 1]" 2
77 1 132 HIS O 1 136 ARG H 2.100 . 2.300 2.348 2.237 2.417 0.117 8 0 "[ . 1]" 2
78 1 132 HIS O 1 136 ARG N 3.100 2.900 3.300 3.223 3.078 3.314 0.014 8 0 "[ . 1]" 2
79 1 133 TYR O 1 137 ILE H 2.100 . 2.300 2.016 1.909 2.198 . 0 0 "[ . 1]" 2
80 1 133 TYR O 1 137 ILE N 3.100 2.900 3.300 2.943 2.852 3.128 0.048 3 0 "[ . 1]" 2
81 1 148 ARG O 1 152 SER H 2.100 . 2.300 2.102 1.960 2.337 0.037 6 0 "[ . 1]" 2
82 1 148 ARG O 1 152 SER N 3.100 2.900 3.300 2.994 2.834 3.275 0.066 9 0 "[ . 1]" 2
83 1 149 GLU O 1 153 ARG H 2.100 . 2.300 2.290 2.221 2.376 0.076 5 0 "[ . 1]" 2
84 1 149 GLU O 1 153 ARG N 3.100 2.900 3.300 2.903 2.799 2.991 0.101 1 0 "[ . 1]" 2
85 1 150 ASP O 1 154 LEU H 2.100 . 2.300 2.275 2.135 2.354 0.054 4 0 "[ . 1]" 2
86 1 150 ASP O 1 154 LEU N 3.100 2.900 3.300 3.149 3.000 3.244 . 0 0 "[ . 1]" 2
87 1 151 LEU O 1 155 VAL H 2.100 . 2.300 2.009 1.902 2.298 . 0 0 "[ . 1]" 2
88 1 151 LEU O 1 155 VAL N 3.100 2.900 3.300 2.982 2.875 3.255 0.025 9 0 "[ . 1]" 2
89 1 152 SER O 1 156 ASN H 2.100 . 2.300 2.570 2.553 2.590 0.290 2 0 "[ . 1]" 2
90 1 152 SER O 1 156 ASN N 3.100 2.900 3.300 3.350 3.330 3.373 0.073 1 0 "[ . 1]" 2
91 1 153 ARG O 1 157 CYS H 2.100 . 2.300 2.058 1.975 2.239 . 0 0 "[ . 1]" 2
92 1 153 ARG O 1 157 CYS N 3.100 2.900 3.300 2.914 2.806 3.104 0.094 1 0 "[ . 1]" 2
93 1 154 LEU O 1 158 LEU H 2.100 . 2.300 2.228 2.166 2.342 0.042 1 0 "[ . 1]" 2
94 1 154 LEU O 1 158 LEU N 3.100 2.900 3.300 3.161 3.111 3.278 . 0 0 "[ . 1]" 2
95 1 155 VAL O 1 159 THR H 2.100 . 2.300 2.069 2.003 2.123 . 0 0 "[ . 1]" 2
96 1 155 VAL O 1 159 THR N 3.100 2.900 3.300 2.957 2.886 3.007 0.014 8 0 "[ . 1]" 2
97 1 156 ASN O 1 160 GLY H 2.100 . 2.300 2.015 1.942 2.132 . 0 0 "[ . 1]" 2
98 1 156 ASN O 1 160 GLY N 3.100 2.900 3.300 2.975 2.915 3.052 . 0 0 "[ . 1]" 2
99 1 157 CYS O 1 161 GLU H 2.100 . 2.300 2.438 2.414 2.463 0.163 5 0 "[ . 1]" 2
100 1 157 CYS O 1 161 GLU N 3.100 2.900 3.300 3.322 3.271 3.354 0.054 5 0 "[ . 1]" 2
101 1 170 SER O 1 174 GLN H 2.100 . 2.300 2.312 2.288 2.336 0.036 3 0 "[ . 1]" 2
102 1 170 SER O 1 174 GLN N 3.100 2.900 3.300 3.249 3.224 3.274 . 0 0 "[ . 1]" 2
103 1 171 GLU O 1 175 LEU H 2.100 . 2.300 2.335 2.305 2.358 0.058 10 0 "[ . 1]" 2
104 1 171 GLU O 1 175 LEU N 3.100 2.900 3.300 3.097 3.046 3.145 . 0 0 "[ . 1]" 2
105 1 172 MET O 1 176 ILE H 2.100 . 2.300 2.381 2.345 2.409 0.109 10 0 "[ . 1]" 2
106 1 172 MET O 1 176 ILE N 3.100 2.900 3.300 3.346 3.314 3.369 0.069 10 0 "[ . 1]" 2
107 1 173 LYS O 1 177 ASP H 2.100 . 2.300 2.362 2.354 2.376 0.076 1 0 "[ . 1]" 2
108 1 173 LYS O 1 177 ASP N 3.100 2.900 3.300 3.320 3.311 3.335 0.035 1 0 "[ . 1]" 2
109 1 174 GLN O 1 178 ASN H 2.100 . 2.300 1.947 1.919 1.998 . 0 0 "[ . 1]" 2
110 1 174 GLN O 1 178 ASN N 3.100 2.900 3.300 2.881 2.847 2.921 0.053 1 0 "[ . 1]" 2
111 1 175 LEU O 1 179 ILE H 2.100 . 2.300 2.183 2.115 2.233 . 0 0 "[ . 1]" 2
112 1 175 LEU O 1 179 ILE N 3.100 2.900 3.300 3.113 3.048 3.163 . 0 0 "[ . 1]" 2
113 1 176 ILE O 1 180 LEU H 2.100 . 2.300 1.925 1.869 2.019 0.031 5 0 "[ . 1]" 2
114 1 176 ILE O 1 180 LEU N 3.100 2.900 3.300 2.855 2.801 2.941 0.099 5 0 "[ . 1]" 2
115 1 177 ASP O 1 181 GLU H 2.100 . 2.300 1.976 1.925 2.049 . 0 0 "[ . 1]" 2
116 1 177 ASP O 1 181 GLU N 3.100 2.900 3.300 2.905 2.870 2.957 0.030 9 0 "[ . 1]" 2
117 1 178 ASN O 1 182 GLU H 2.100 . 2.300 2.050 1.931 2.346 0.046 8 0 "[ . 1]" 2
118 1 178 ASN O 1 182 GLU N 3.100 2.900 3.300 3.001 2.889 3.287 0.011 1 0 "[ . 1]" 2
119 1 179 ILE O 1 183 SER H 2.100 . 2.300 1.884 1.869 1.931 0.031 7 0 "[ . 1]" 2
120 1 179 ILE O 1 183 SER N 3.100 2.900 3.300 2.768 2.746 2.802 0.154 1 0 "[ . 1]" 2
121 1 193 LEU O 1 197 GLN H 2.100 . 2.300 2.070 1.918 2.137 . 0 0 "[ . 1]" 2
122 1 193 LEU O 1 197 GLN N 3.100 2.900 3.300 3.037 2.892 3.092 0.008 9 0 "[ . 1]" 2
123 1 194 SER O 1 198 HIS H 2.100 . 2.300 2.413 2.401 2.431 0.131 10 0 "[ . 1]" 2
124 1 194 SER O 1 198 HIS N 3.100 2.900 3.300 3.341 3.313 3.361 0.061 4 0 "[ . 1]" 2
125 1 195 GLU O 1 199 VAL H 2.100 . 2.300 2.012 1.957 2.053 . 0 0 "[ . 1]" 2
126 1 195 GLU O 1 199 VAL N 3.100 2.900 3.300 2.751 2.685 2.805 0.215 2 0 "[ . 1]" 2
127 1 196 PHE O 1 200 ILE H 2.100 . 2.300 2.078 2.024 2.143 . 0 0 "[ . 1]" 2
128 1 196 PHE O 1 200 ILE N 3.100 2.900 3.300 2.962 2.913 3.038 . 0 0 "[ . 1]" 2
129 1 197 GLN O 1 201 SER H 2.100 . 2.300 2.340 2.327 2.364 0.064 5 0 "[ . 1]" 2
130 1 197 GLN O 1 201 SER N 3.100 2.900 3.300 3.210 3.186 3.247 . 0 0 "[ . 1]" 2
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