NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
497356 |
2kz7   |
17016 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kz7
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 18
_Distance_constraint_stats_list.Viol_count 3
_Distance_constraint_stats_list.Viol_total 0.431
_Distance_constraint_stats_list.Viol_max 0.027
_Distance_constraint_stats_list.Viol_rms 0.0023
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0002
_Distance_constraint_stats_list.Viol_average_violations_only 0.0144
_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 10 ASP 0.016 0.015 9 0 "[ . 1]"
1 11 GLU 0.000 0.000 . 0 "[ . 1]"
1 15 ARG 0.000 0.000 . 0 "[ . 1]"
1 42 ASN 0.000 0.000 . 0 "[ . 1]"
1 43 ASP 0.000 0.000 . 0 "[ . 1]"
1 45 LEU 0.000 0.000 . 0 "[ . 1]"
1 47 ARG 0.000 0.000 . 0 "[ . 1]"
1 50 ALA 0.000 0.000 . 0 "[ . 1]"
1 51 ALA 0.000 0.000 . 0 "[ . 1]"
1 53 ALA 0.000 0.000 . 0 "[ . 1]"
1 55 ALA 0.000 0.000 . 0 "[ . 1]"
1 68 GLU 0.000 0.000 . 0 "[ . 1]"
1 84 ASN 0.000 0.000 . 0 "[ . 1]"
1 85 GLY 0.000 0.000 . 0 "[ . 1]"
1 100 HIS 0.000 0.000 . 0 "[ . 1]"
1 105 ALA 0.000 0.000 . 0 "[ . 1]"
1 107 ASP 0.000 0.000 . 0 "[ . 1]"
1 163 PHE 0.027 0.027 2 0 "[ . 1]"
3 8 CYS 0.043 0.027 2 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 43 ASP H 3 8 CYS SG 14.000 . 22.000 15.003 10.967 21.915 . 0 0 "[ . 1]" 1
2 1 100 HIS H 3 8 CYS SG 14.000 . 22.000 11.957 6.123 15.440 . 0 0 "[ . 1]" 1
3 1 47 ARG H 3 8 CYS SG 14.000 . 22.000 11.293 5.888 16.146 . 0 0 "[ . 1]" 1
4 1 51 ALA H 3 8 CYS SG 14.000 . 22.000 9.982 3.893 14.768 . 0 0 "[ . 1]" 1
5 1 10 ASP H 3 8 CYS SG 16.000 . 26.000 22.165 15.799 26.015 0.015 9 0 "[ . 1]" 1
6 1 84 ASN H 3 8 CYS SG 16.000 . 26.000 18.036 9.443 25.876 . 0 0 "[ . 1]" 1
7 1 11 GLU H 3 8 CYS SG 16.000 . 26.000 21.239 14.872 25.797 . 0 0 "[ . 1]" 1
8 1 53 ALA H 3 8 CYS SG 16.000 . 26.000 13.442 8.044 18.481 . 0 0 "[ . 1]" 1
9 1 42 ASN H 3 8 CYS SG 16.000 . 26.000 16.810 12.855 23.323 . 0 0 "[ . 1]" 1
10 1 107 ASP H 3 8 CYS SG 18.000 . 29.000 19.750 14.582 24.045 . 0 0 "[ . 1]" 1
11 1 68 GLU H 3 8 CYS SG 18.000 . 29.000 21.735 16.529 26.081 . 0 0 "[ . 1]" 1
12 1 55 ALA H 3 8 CYS SG 18.000 . 29.000 13.885 8.876 19.013 . 0 0 "[ . 1]" 1
13 1 50 ALA H 3 8 CYS SG 18.000 . 29.000 11.185 4.802 15.516 . 0 0 "[ . 1]" 1
14 1 163 PHE H 3 8 CYS SG 22.000 . 34.000 29.723 23.168 34.027 0.027 2 0 "[ . 1]" 1
15 1 85 GLY H 3 8 CYS SG 22.000 . 34.000 16.144 8.451 23.638 . 0 0 "[ . 1]" 1
16 1 15 ARG H 3 8 CYS SG 22.000 . 34.000 19.713 14.299 23.996 . 0 0 "[ . 1]" 1
17 1 45 LEU H 3 8 CYS SG 22.000 . 34.000 14.412 9.119 19.460 . 0 0 "[ . 1]" 1
18 1 105 ALA H 3 8 CYS SG 22.000 . 34.000 18.592 13.672 22.824 . 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 20
_Distance_constraint_stats_list.Viol_count 33
_Distance_constraint_stats_list.Viol_total 66.264
_Distance_constraint_stats_list.Viol_max 0.955
_Distance_constraint_stats_list.Viol_rms 0.1086
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0331
_Distance_constraint_stats_list.Viol_average_violations_only 0.2008
_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 14 VAL 0.685 0.525 10 1 "[ . +]"
1 24 ALA 0.000 0.000 . 0 "[ . 1]"
1 33 PHE 0.000 0.000 . 0 "[ . 1]"
1 42 ASN 0.000 0.000 . 0 "[ . 1]"
1 43 ASP 0.000 0.000 . 0 "[ . 1]"
1 44 ASN 1.644 0.716 10 1 "[ . +]"
1 45 LEU 0.000 0.000 . 0 "[ . 1]"
1 50 ALA 0.184 0.184 10 0 "[ . 1]"
1 51 ALA 0.000 0.000 . 0 "[ . 1]"
1 54 PHE 2.122 0.955 10 1 "[ . +]"
1 55 ALA 0.000 0.000 . 0 "[ . 1]"
1 63 THR 0.000 0.000 . 0 "[ . 1]"
1 104 GLU 0.000 0.000 . 0 "[ . 1]"
1 163 PHE 0.000 0.000 . 0 "[ . 1]"
1 164 GLN 0.000 0.000 . 0 "[ . 1]"
1 172 ARG 0.000 0.000 . 0 "[ . 1]"
2 12 LEU 1.592 0.291 1 0 "[ . 1]"
2 24 ASN 0.000 0.000 . 0 "[ . 1]"
2 42 SER 0.000 0.000 . 0 "[ . 1]"
2 245 SER 0.400 0.104 3 0 "[ . 1]"
3 24 SER 6.626 0.955 10 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 50 ALA H 3 24 SER OG 8.000 . 10.000 8.995 7.873 10.184 0.184 10 0 "[ . 1]" 2
2 1 44 ASN H 3 24 SER OG 8.000 . 10.000 9.998 9.254 10.716 0.716 10 1 "[ . +]" 2
3 1 33 PHE H 3 24 SER OG 8.000 . 10.000 9.126 8.694 9.271 . 0 0 "[ . 1]" 2
4 1 43 ASP H 3 24 SER OG 8.000 . 10.000 9.120 8.566 9.531 . 0 0 "[ . 1]" 2
5 1 54 PHE H 3 24 SER OG 8.000 . 10.000 10.119 9.387 10.955 0.955 10 1 "[ . +]" 2
6 1 14 VAL H 3 24 SER OG 10.000 . 16.000 15.763 14.705 16.525 0.525 10 1 "[ . +]" 2
7 1 42 ASN H 3 24 SER OG 10.000 . 16.000 9.757 9.152 10.079 . 0 0 "[ . 1]" 2
8 2 12 LEU H 3 24 SER OG 10.000 . 16.000 16.104 15.450 16.291 0.291 1 0 "[ . 1]" 2
9 2 42 SER H 3 24 SER OG 18.000 . 29.000 26.808 26.256 27.004 . 0 0 "[ . 1]" 2
10 1 104 GLU H 3 24 SER OG 18.000 . 29.000 15.053 14.748 15.511 . 0 0 "[ . 1]" 2
11 1 55 ALA H 3 24 SER OG 18.000 . 29.000 12.384 11.734 13.224 . 0 0 "[ . 1]" 2
12 1 24 ALA H 3 24 SER OG 18.000 . 29.000 14.568 14.215 14.760 . 0 0 "[ . 1]" 2
13 1 51 ALA H 3 24 SER OG 18.000 . 29.000 9.148 8.209 10.354 . 0 0 "[ . 1]" 2
14 1 63 THR H 3 24 SER OG 18.000 . 29.000 19.584 19.416 19.849 . 0 0 "[ . 1]" 2
15 1 163 PHE H 3 24 SER OG 18.000 . 29.000 23.405 22.836 23.848 . 0 0 "[ . 1]" 2
16 1 164 GLN H 3 24 SER OG 18.000 . 29.000 22.849 22.131 23.320 . 0 0 "[ . 1]" 2
17 1 45 LEU H 3 24 SER OG 18.000 . 29.000 10.877 9.948 11.699 . 0 0 "[ . 1]" 2
18 2 24 ASN H 3 24 SER OG 18.000 17.000 29.000 23.370 22.832 23.628 . 0 0 "[ . 1]" 2
19 2 245 SER H 3 24 SER OG 22.000 . 36.000 35.972 35.734 36.104 0.104 3 0 "[ . 1]" 2
20 1 172 ARG H 3 24 SER OG 22.000 . 36.000 25.104 24.817 25.206 . 0 0 "[ . 1]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 63
_Distance_constraint_stats_list.Viol_count 30
_Distance_constraint_stats_list.Viol_total 38.895
_Distance_constraint_stats_list.Viol_max 0.562
_Distance_constraint_stats_list.Viol_rms 0.0424
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0062
_Distance_constraint_stats_list.Viol_average_violations_only 0.1296
_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 15 ARG 0.000 0.000 . 0 "[ . 1]"
1 18 ALA 0.000 0.000 . 0 "[ . 1]"
1 19 LYS 0.000 0.000 . 0 "[ . 1]"
1 22 THR 0.000 0.000 . 0 "[ . 1]"
1 51 ALA 0.000 0.000 . 0 "[ . 1]"
1 53 ALA 0.194 0.072 10 0 "[ . 1]"
1 55 ALA 0.000 0.000 . 0 "[ . 1]"
1 56 GLN 0.000 0.000 . 0 "[ . 1]"
1 63 THR 0.796 0.212 10 0 "[ . 1]"
1 70 TYR 0.000 0.000 . 0 "[ . 1]"
1 78 GLU 0.000 0.000 . 0 "[ . 1]"
1 79 HIS 0.000 0.000 . 0 "[ . 1]"
1 80 GLY 0.000 0.000 . 0 "[ . 1]"
1 81 ASP 0.000 0.000 . 0 "[ . 1]"
1 82 LEU 0.000 0.000 . 0 "[ . 1]"
1 83 GLY 0.000 0.000 . 0 "[ . 1]"
1 84 ASN 0.025 0.025 8 0 "[ . 1]"
1 85 GLY 0.000 0.000 . 0 "[ . 1]"
1 86 ARG 0.000 0.000 . 0 "[ . 1]"
1 117 LEU 0.000 0.000 . 0 "[ . 1]"
1 145 GLY 0.000 0.000 . 0 "[ . 1]"
1 146 LYS 0.000 0.000 . 0 "[ . 1]"
1 147 SER 0.000 0.000 . 0 "[ . 1]"
1 148 ILE 0.000 0.000 . 0 "[ . 1]"
1 149 ASP 0.130 0.095 5 0 "[ . 1]"
1 150 GLY 0.000 0.000 . 0 "[ . 1]"
1 151 GLN 0.000 0.000 . 0 "[ . 1]"
1 152 GLN 0.000 0.000 . 0 "[ . 1]"
1 172 ARG 0.000 0.000 . 0 "[ . 1]"
1 187 GLN 0.000 0.000 . 0 "[ . 1]"
1 190 ALA 0.000 0.000 . 0 "[ . 1]"
1 213 GLN 0.052 0.047 10 0 "[ . 1]"
1 214 ASP 0.000 0.000 . 0 "[ . 1]"
1 215 SER 0.000 0.000 . 0 "[ . 1]"
1 216 VAL 0.000 0.000 . 0 "[ . 1]"
1 217 GLN 0.031 0.031 8 0 "[ . 1]"
2 41 SER 0.000 0.000 . 0 "[ . 1]"
2 44 ASP 0.000 0.000 . 0 "[ . 1]"
2 52 ASP 0.000 0.000 . 0 "[ . 1]"
2 53 LYS 0.000 0.000 . 0 "[ . 1]"
2 54 VAL 0.000 0.000 . 0 "[ . 1]"
2 56 GLY 0.000 0.000 . 0 "[ . 1]"
2 57 LYS 0.000 0.000 . 0 "[ . 1]"
2 58 ASP 0.000 0.000 . 0 "[ . 1]"
2 59 TYR 0.000 0.000 . 0 "[ . 1]"
2 60 LEU 0.000 0.000 . 0 "[ . 1]"
2 66 ARG 0.000 0.000 . 0 "[ . 1]"
2 67 ASP 0.000 0.000 . 0 "[ . 1]"
2 69 ASP 0.000 0.000 . 0 "[ . 1]"
2 70 SER 0.000 0.000 . 0 "[ . 1]"
2 73 SER 0.000 0.000 . 0 "[ . 1]"
2 75 TRP 0.000 0.000 . 0 "[ . 1]"
2 78 LYS 0.000 0.000 . 0 "[ . 1]"
2 79 TYR 0.000 0.000 . 0 "[ . 1]"
2 83 LEU 0.000 0.000 . 0 "[ . 1]"
2 84 GLU 0.000 0.000 . 0 "[ . 1]"
2 95 LYS 0.000 0.000 . 0 "[ . 1]"
2 96 LEU 0.000 0.000 . 0 "[ . 1]"
2 210 ILE 0.000 0.000 . 0 "[ . 1]"
2 212 ASN 2.660 0.562 8 1 "[ . + 1]"
3 52 CYS 2.660 0.562 8 1 "[ . + 1]"
3 70 VAL 0.827 0.212 10 0 "[ . 1]"
3 85 CYS 0.402 0.095 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 2 59 TYR H 3 52 CYS SG 9.000 . 14.000 8.264 7.559 9.911 . 0 0 "[ . 1]" 3
2 2 75 TRP H 3 52 CYS SG 9.000 . 14.000 13.286 11.573 13.890 . 0 0 "[ . 1]" 3
3 2 53 LYS H 3 52 CYS SG 9.000 . 14.000 11.248 8.935 11.877 . 0 0 "[ . 1]" 3
4 2 67 ASP H 3 52 CYS SG 9.000 . 14.000 10.929 8.264 12.712 . 0 0 "[ . 1]" 3
5 2 69 ASP H 3 52 CYS SG 9.000 . 14.000 12.061 9.017 13.971 . 0 0 "[ . 1]" 3
6 2 52 ASP H 3 52 CYS SG 9.000 . 14.000 10.021 8.394 11.329 . 0 0 "[ . 1]" 3
7 2 66 ARG H 3 52 CYS SG 9.000 . 14.000 11.523 9.573 12.829 . 0 0 "[ . 1]" 3
8 2 73 SER H 3 52 CYS SG 9.000 . 14.000 11.054 8.888 12.245 . 0 0 "[ . 1]" 3
9 2 79 TYR H 3 52 CYS SG 12.000 . 20.000 13.512 11.067 15.101 . 0 0 "[ . 1]" 3
10 2 83 LEU H 3 52 CYS SG 12.000 . 20.000 14.206 11.816 16.007 . 0 0 "[ . 1]" 3
11 2 70 SER H 3 52 CYS SG 12.000 . 20.000 10.344 7.380 12.282 . 0 0 "[ . 1]" 3
12 2 58 ASP H 3 52 CYS SG 12.000 . 20.000 12.184 11.371 14.139 . 0 0 "[ . 1]" 3
13 2 54 VAL H 3 52 CYS SG 12.000 . 20.000 13.815 11.443 14.527 . 0 0 "[ . 1]" 3
14 2 57 LYS H 3 52 CYS SG 12.000 . 20.000 13.160 11.583 14.518 . 0 0 "[ . 1]" 3
15 2 95 LYS H 3 52 CYS SG 18.000 . 30.000 24.203 22.659 25.138 . 0 0 "[ . 1]" 3
16 2 96 LEU H 3 52 CYS SG 18.000 . 30.000 24.694 23.392 25.480 . 0 0 "[ . 1]" 3
17 2 210 ILE H 3 52 CYS SG 18.000 . 30.000 28.376 27.890 28.645 . 0 0 "[ . 1]" 3
18 2 84 GLU H 3 52 CYS SG 18.000 . 30.000 17.365 14.782 19.297 . 0 0 "[ . 1]" 3
19 2 41 SER H 3 52 CYS SG 18.000 . 30.000 16.717 15.014 17.593 . 0 0 "[ . 1]" 3
20 2 78 LYS H 3 52 CYS SG 18.000 . 30.000 13.796 11.494 14.951 . 0 0 "[ . 1]" 3
21 2 44 ASP H 3 52 CYS SG 18.000 . 30.000 17.156 16.654 18.822 . 0 0 "[ . 1]" 3
22 2 212 ASN H 3 52 CYS SG 18.000 . 30.000 30.266 30.068 30.562 0.562 8 1 "[ . + 1]" 3
23 2 56 GLY H 3 52 CYS SG 18.000 . 30.000 14.513 12.627 15.611 . 0 0 "[ . 1]" 3
24 2 60 LEU H 3 52 CYS SG 18.000 . 30.000 9.542 9.026 10.542 . 0 0 "[ . 1]" 3
25 1 216 VAL H 3 70 VAL CB 14.000 . 22.000 14.153 10.574 17.560 . 0 0 "[ . 1]" 3
26 1 187 GLN H 3 70 VAL CB 14.000 . 22.000 11.676 7.219 15.205 . 0 0 "[ . 1]" 3
27 1 213 GLN H 3 70 VAL CB 14.000 . 22.000 10.584 7.945 13.900 . 0 0 "[ . 1]" 3
28 1 217 GLN H 3 70 VAL CB 14.000 . 22.000 18.567 14.951 22.031 0.031 8 0 "[ . 1]" 3
29 1 63 THR H 3 70 VAL CB 14.000 . 22.000 21.921 20.835 22.212 0.212 10 0 "[ . 1]" 3
30 1 117 LEU H 3 70 VAL CB 16.000 . 26.000 21.485 17.147 25.991 . 0 0 "[ . 1]" 3
31 1 79 HIS H 3 85 CYS SG 9.000 . 14.000 8.842 7.959 9.640 . 0 0 "[ . 1]" 3
32 1 213 GLN H 3 85 CYS SG 9.000 . 14.000 13.329 12.722 14.047 0.047 10 0 "[ . 1]" 3
33 1 214 ASP H 3 85 CYS SG 9.000 . 14.000 13.171 12.594 13.690 . 0 0 "[ . 1]" 3
34 1 149 ASP H 3 85 CYS SG 9.000 . 14.000 13.215 11.854 14.095 0.095 5 0 "[ . 1]" 3
35 1 53 ALA H 3 85 CYS SG 12.000 . 20.000 19.989 19.795 20.072 0.072 10 0 "[ . 1]" 3
36 1 84 ASN H 3 85 CYS SG 12.000 . 20.000 19.282 18.253 20.025 0.025 8 0 "[ . 1]" 3
37 1 187 GLN H 3 85 CYS SG 12.000 . 20.000 14.910 14.463 15.257 . 0 0 "[ . 1]" 3
38 1 190 ALA H 3 85 CYS SG 12.000 . 20.000 9.165 8.262 9.938 . 0 0 "[ . 1]" 3
39 1 83 GLY H 3 85 CYS SG 12.000 . 20.000 17.218 16.220 17.958 . 0 0 "[ . 1]" 3
40 1 78 GLU H 3 85 CYS SG 12.000 . 20.000 9.191 8.494 9.796 . 0 0 "[ . 1]" 3
41 1 81 ASP H 3 85 CYS SG 14.000 . 24.000 12.461 11.466 13.271 . 0 0 "[ . 1]" 3
42 1 148 ILE H 3 85 CYS SG 14.000 . 24.000 12.828 11.465 13.691 . 0 0 "[ . 1]" 3
43 1 147 SER H 3 85 CYS SG 14.000 . 24.000 14.575 13.135 15.550 . 0 0 "[ . 1]" 3
44 1 151 GLN H 3 85 CYS SG 14.000 . 24.000 14.579 13.369 15.348 . 0 0 "[ . 1]" 3
45 1 82 LEU H 3 85 CYS SG 14.000 . 24.000 16.599 15.577 17.404 . 0 0 "[ . 1]" 3
46 1 80 GLY H 3 85 CYS SG 14.000 . 24.000 11.656 10.729 12.481 . 0 0 "[ . 1]" 3
47 1 150 GLY H 3 85 CYS SG 14.000 . 24.000 15.698 14.370 16.547 . 0 0 "[ . 1]" 3
48 1 19 LYS H 3 85 CYS SG 14.000 . 24.000 20.662 20.217 21.251 . 0 0 "[ . 1]" 3
49 1 85 GLY H 3 85 CYS SG 14.000 . 24.000 19.380 18.482 20.055 . 0 0 "[ . 1]" 3
50 1 145 GLY H 3 85 CYS SG 14.000 . 24.000 15.351 14.167 16.332 . 0 0 "[ . 1]" 3
51 1 152 GLN H 3 85 CYS SG 14.000 . 24.000 15.882 14.722 16.636 . 0 0 "[ . 1]" 3
52 1 215 SER H 3 85 CYS SG 14.000 . 24.000 17.518 17.019 17.978 . 0 0 "[ . 1]" 3
53 1 22 THR H 3 85 CYS SG 22.000 . 36.000 19.057 18.577 19.599 . 0 0 "[ . 1]" 3
54 1 56 GLN H 3 85 CYS SG 22.000 . 36.000 15.885 15.703 16.036 . 0 0 "[ . 1]" 3
55 1 146 LYS H 3 85 CYS SG 22.000 . 36.000 13.935 12.644 14.904 . 0 0 "[ . 1]" 3
56 1 216 VAL H 3 85 CYS SG 22.000 . 36.000 17.370 16.909 17.792 . 0 0 "[ . 1]" 3
57 1 86 ARG H 3 85 CYS SG 22.000 . 36.000 19.726 18.804 20.448 . 0 0 "[ . 1]" 3
58 1 55 ALA H 3 85 CYS SG 22.000 . 36.000 18.487 18.265 18.700 . 0 0 "[ . 1]" 3
59 1 18 ALA H 3 85 CYS SG 22.000 . 36.000 22.594 22.212 23.064 . 0 0 "[ . 1]" 3
60 1 70 TYR H 3 85 CYS SG 22.000 . 36.000 28.415 27.333 29.166 . 0 0 "[ . 1]" 3
61 1 15 ARG H 3 85 CYS SG 22.000 . 36.000 24.288 23.912 24.766 . 0 0 "[ . 1]" 3
62 1 51 ALA H 3 85 CYS SG 22.000 . 36.000 23.606 23.480 23.760 . 0 0 "[ . 1]" 3
63 1 172 ARG H 3 85 CYS SG 22.000 . 36.000 20.125 18.737 21.323 . 0 0 "[ . 1]" 3
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