NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
450569 |
2rm8   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2rm8
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 290
_Distance_constraint_stats_list.Viol_count 672
_Distance_constraint_stats_list.Viol_total 884.832
_Distance_constraint_stats_list.Viol_max 0.275
_Distance_constraint_stats_list.Viol_rms 0.0285
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0076
_Distance_constraint_stats_list.Viol_average_violations_only 0.0658
_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 2 GLY 0.335 0.069 7 0 "[ . 1 . 2]"
1 3 ASP 0.929 0.176 2 0 "[ . 1 . 2]"
1 4 GLY 1.161 0.137 14 0 "[ . 1 . 2]"
1 5 ASP 2.290 0.185 1 0 "[ . 1 . 2]"
1 6 LEU 1.186 0.258 1 0 "[ . 1 . 2]"
1 7 ASP 1.226 0.258 1 0 "[ . 1 . 2]"
1 8 VAL 1.703 0.128 11 0 "[ . 1 . 2]"
1 9 GLU 6.579 0.240 19 0 "[ . 1 . 2]"
1 10 LEU 5.735 0.202 9 0 "[ . 1 . 2]"
1 11 GLU 6.142 0.245 2 0 "[ . 1 . 2]"
1 12 THR 4.092 0.245 2 0 "[ . 1 . 2]"
1 13 ARG 3.435 0.204 6 0 "[ . 1 . 2]"
1 14 ARG 2.508 0.213 6 0 "[ . 1 . 2]"
1 15 GLU 5.196 0.274 11 0 "[ . 1 . 2]"
1 16 ASP 0.666 0.064 2 0 "[ . 1 . 2]"
1 17 GLU 1.544 0.259 4 0 "[ . 1 . 2]"
1 18 ILE 5.753 0.275 18 0 "[ . 1 . 2]"
1 19 GLY 2.104 0.275 18 0 "[ . 1 . 2]"
1 20 ASP 0.885 0.112 2 0 "[ . 1 . 2]"
1 21 LEU 1.378 0.209 4 0 "[ . 1 . 2]"
1 22 TYR 0.456 0.114 20 0 "[ . 1 . 2]"
1 23 ALA 0.879 0.157 6 0 "[ . 1 . 2]"
1 24 ALA 0.817 0.157 6 0 "[ . 1 . 2]"
1 25 PHE 0.391 0.096 19 0 "[ . 1 . 2]"
1 26 ASP 0.167 0.092 14 0 "[ . 1 . 2]"
1 27 GLU 0.074 0.063 13 0 "[ . 1 . 2]"
1 28 MET 0.114 0.114 11 0 "[ . 1 . 2]"
1 29 ARG 0.273 0.096 19 0 "[ . 1 . 2]"
1 30 GLN 0.556 0.113 13 0 "[ . 1 . 2]"
1 31 SER 0.285 0.113 13 0 "[ . 1 . 2]"
1 32 VAL 0.962 0.216 17 0 "[ . 1 . 2]"
1 33 ARG 0.085 0.053 6 0 "[ . 1 . 2]"
1 34 THR 0.475 0.271 17 0 "[ . 1 . 2]"
1 35 SER 0.321 0.103 16 0 "[ . 1 . 2]"
1 36 LEU 0.961 0.216 17 0 "[ . 1 . 2]"
1 37 GLU 1.548 0.271 17 0 "[ . 1 . 2]"
1 38 ASP 0.866 0.066 3 0 "[ . 1 . 2]"
1 39 ALA 0.397 0.103 16 0 "[ . 1 . 2]"
1 40 LYS 0.777 0.094 11 0 "[ . 1 . 2]"
1 41 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 ALA 0.147 0.034 9 0 "[ . 1 . 2]"
1 43 ARG 0.009 0.005 16 0 "[ . 1 . 2]"
1 44 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 45 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 46 ALA 0.147 0.034 9 0 "[ . 1 . 2]"
1 47 GLU 0.870 0.134 10 0 "[ . 1 . 2]"
1 48 GLN 0.992 0.134 10 0 "[ . 1 . 2]"
1 49 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 50 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 51 LYS 1.016 0.114 7 0 "[ . 1 . 2]"
1 52 ARG 0.745 0.173 5 0 "[ . 1 . 2]"
1 53 ALA 1.638 0.173 5 0 "[ . 1 . 2]"
1 55 GLU 0.671 0.169 13 0 "[ . 1 . 2]"
1 57 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 58 THR 1.013 0.169 13 0 "[ . 1 . 2]"
1 59 GLU 0.262 0.080 15 0 "[ . 1 . 2]"
1 60 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 61 LEU 0.707 0.118 13 0 "[ . 1 . 2]"
1 62 GLU 1.523 0.212 10 0 "[ . 1 . 2]"
1 63 HIS 1.420 0.212 10 0 "[ . 1 . 2]"
1 64 HIS 1.121 0.163 15 0 "[ . 1 . 2]"
1 65 HIS 1.355 0.163 15 0 "[ . 1 . 2]"
1 66 HIS 1.410 0.117 9 0 "[ . 1 . 2]"
1 67 HIS 1.087 0.155 14 0 "[ . 1 . 2]"
1 68 HIS 0.775 0.155 14 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 2 GLY H 1 3 ASP H . . 4.000 3.446 2.403 4.069 0.069 7 0 "[ . 1 . 2]" 1
2 1 4 GLY H 1 5 ASP H . . 3.400 2.838 2.141 3.442 0.042 10 0 "[ . 1 . 2]" 1
3 1 4 GLY H 1 5 ASP QB . . 5.000 4.427 3.426 5.063 0.063 19 0 "[ . 1 . 2]" 1
4 1 4 GLY QA 1 5 ASP H . . 2.700 2.634 2.087 2.837 0.137 14 0 "[ . 1 . 2]" 1
5 1 6 LEU H 1 6 LEU QB . . 3.400 2.828 2.226 3.394 . 0 0 "[ . 1 . 2]" 1
6 1 6 LEU H 1 6 LEU HG . . 4.000 3.311 2.164 4.020 0.020 9 0 "[ . 1 . 2]" 1
7 1 6 LEU H 1 7 ASP H . . 3.500 2.487 1.800 3.758 0.258 1 0 "[ . 1 . 2]" 1
8 1 7 ASP H 1 8 VAL H . . 3.500 2.607 1.992 3.535 0.035 8 0 "[ . 1 . 2]" 1
9 1 8 VAL H 1 8 VAL HB . . 3.700 3.206 2.326 3.788 0.088 2 0 "[ . 1 . 2]" 1
10 1 8 VAL H 1 9 GLU H . . 4.000 3.205 2.235 4.103 0.103 5 0 "[ . 1 . 2]" 1
11 1 9 GLU H 1 10 LEU H . . 3.600 2.385 2.136 2.754 . 0 0 "[ . 1 . 2]" 1
12 1 10 LEU H 1 11 GLU H . . 3.500 2.058 1.749 2.698 . 0 0 "[ . 1 . 2]" 1
13 1 7 ASP HA 1 11 GLU H . . 5.000 4.589 3.578 5.081 0.081 11 0 "[ . 1 . 2]" 1
14 1 8 VAL HA 1 11 GLU H . . 4.000 3.740 2.958 4.128 0.128 11 0 "[ . 1 . 2]" 1
15 1 11 GLU H 1 11 GLU QB . . 3.300 2.869 2.250 3.377 0.077 12 0 "[ . 1 . 2]" 1
16 1 11 GLU H 1 11 GLU QG . . 4.500 3.694 2.363 4.267 . 0 0 "[ . 1 . 2]" 1
17 1 12 THR H 1 12 THR HB . . 3.800 3.310 2.527 3.896 0.096 2 0 "[ . 1 . 2]" 1
18 1 12 THR H 1 12 THR MG . . 3.900 3.505 2.559 3.967 0.067 9 0 "[ . 1 . 2]" 1
19 1 12 THR H 1 13 ARG H . . 4.000 3.773 2.345 4.204 0.204 6 0 "[ . 1 . 2]" 1
20 1 13 ARG H 1 14 ARG H . . 4.000 3.448 2.097 4.200 0.200 8 0 "[ . 1 . 2]" 1
21 1 14 ARG H 1 14 ARG QB . . 3.600 2.722 2.198 3.552 . 0 0 "[ . 1 . 2]" 1
22 1 14 ARG H 1 15 GLU H . . 4.100 3.568 2.392 4.313 0.213 6 0 "[ . 1 . 2]" 1
23 1 15 GLU H 1 15 GLU QB . . 3.500 2.966 2.057 3.373 . 0 0 "[ . 1 . 2]" 1
24 1 15 GLU H 1 15 GLU QG . . 5.000 2.705 2.210 3.307 . 0 0 "[ . 1 . 2]" 1
25 1 15 GLU H 1 16 ASP H . . 4.600 4.015 2.291 4.633 0.033 17 0 "[ . 1 . 2]" 1
26 1 16 ASP H 1 16 ASP QB . . 3.600 2.666 2.257 3.210 . 0 0 "[ . 1 . 2]" 1
27 1 16 ASP H 1 17 GLU H . . 3.800 2.617 1.794 3.445 . 0 0 "[ . 1 . 2]" 1
28 1 15 GLU HA 1 18 ILE H . . 4.000 4.066 3.965 4.274 0.274 11 0 "[ . 1 . 2]" 1
29 1 16 ASP HA 1 18 ILE H . . 4.800 4.230 3.303 4.837 0.037 18 0 "[ . 1 . 2]" 1
30 1 18 ILE H 1 18 ILE HB . . 4.000 3.389 2.538 3.937 . 0 0 "[ . 1 . 2]" 1
31 1 18 ILE H 1 18 ILE MD . . 4.000 3.669 2.000 4.218 0.218 20 0 "[ . 1 . 2]" 1
32 1 18 ILE H 1 18 ILE QG . . 4.300 3.151 1.952 4.340 0.040 20 0 "[ . 1 . 2]" 1
33 1 18 ILE H 1 18 ILE MG . . 3.800 2.278 1.828 2.740 . 0 0 "[ . 1 . 2]" 1
34 1 18 ILE H 1 19 GLY H . . 4.000 2.946 1.967 4.275 0.275 18 0 "[ . 1 . 2]" 1
35 1 19 GLY H 1 20 ASP H . . 4.400 2.637 1.911 3.472 . 0 0 "[ . 1 . 2]" 1
36 1 20 ASP H 1 20 ASP QB . . 3.700 2.698 2.153 3.384 . 0 0 "[ . 1 . 2]" 1
37 1 20 ASP H 1 21 LEU H . . 4.000 3.169 2.447 4.072 0.072 8 0 "[ . 1 . 2]" 1
38 1 19 GLY QA 1 21 LEU H . . 4.800 3.533 2.854 4.303 . 0 0 "[ . 1 . 2]" 1
39 1 21 LEU H 1 21 LEU QB . . 3.500 2.581 2.043 3.411 . 0 0 "[ . 1 . 2]" 1
40 1 21 LEU H 1 21 LEU HG . . 4.000 3.517 2.205 4.209 0.209 4 0 "[ . 1 . 2]" 1
41 1 19 GLY QA 1 22 TYR H . . 6.000 4.319 3.100 6.054 0.054 6 0 "[ . 1 . 2]" 1
42 1 19 GLY QA 1 23 ALA H . . 6.000 5.513 4.114 6.031 0.031 12 0 "[ . 1 . 2]" 1
43 1 23 ALA H 1 24 ALA H . . 4.000 3.366 1.937 4.157 0.157 6 0 "[ . 1 . 2]" 1
44 1 25 PHE H 1 26 ASP H . . 3.200 2.398 1.784 3.292 0.092 14 0 "[ . 1 . 2]" 1
45 1 26 ASP H 1 27 GLU H . . 3.900 2.671 1.940 2.930 . 0 0 "[ . 1 . 2]" 1
46 1 27 GLU H 1 27 GLU QB . . 3.500 2.417 2.228 2.842 . 0 0 "[ . 1 . 2]" 1
47 1 27 GLU H 1 28 MET H . . 3.600 2.609 2.223 2.882 . 0 0 "[ . 1 . 2]" 1
48 1 28 MET H 1 29 ARG H . . 3.900 2.562 2.221 2.780 . 0 0 "[ . 1 . 2]" 1
49 1 25 PHE HA 1 29 ARG H . . 4.900 4.534 3.820 4.996 0.096 19 0 "[ . 1 . 2]" 1
50 1 29 ARG H 1 29 ARG QB . . 3.400 2.261 2.121 2.486 . 0 0 "[ . 1 . 2]" 1
51 1 29 ARG H 1 29 ARG QG . . 4.600 3.584 2.147 4.234 . 0 0 "[ . 1 . 2]" 1
52 1 29 ARG H 1 30 GLN H . . 4.400 2.703 2.361 2.950 . 0 0 "[ . 1 . 2]" 1
53 1 26 ASP HA 1 30 GLN H . . 5.000 4.512 3.721 5.018 0.018 1 0 "[ . 1 . 2]" 1
54 1 30 GLN H 1 30 GLN QG . . 3.900 2.876 2.162 3.974 0.074 7 0 "[ . 1 . 2]" 1
55 1 30 GLN H 1 31 SER H . . 4.000 2.402 2.041 4.098 0.098 13 0 "[ . 1 . 2]" 1
56 1 27 GLU HA 1 31 SER H . . 5.000 4.037 2.818 5.063 0.063 13 0 "[ . 1 . 2]" 1
57 1 31 SER H 1 31 SER QB . . 3.700 2.541 2.191 3.067 . 0 0 "[ . 1 . 2]" 1
58 1 31 SER H 1 32 VAL H . . 4.100 2.756 2.023 3.666 . 0 0 "[ . 1 . 2]" 1
59 1 28 MET HA 1 32 VAL H . . 5.000 4.118 3.299 5.114 0.114 11 0 "[ . 1 . 2]" 1
60 1 32 VAL H 1 32 VAL HB . . 3.700 3.131 2.368 3.813 0.113 18 0 "[ . 1 . 2]" 1
61 1 32 VAL H 1 33 ARG H . . 4.000 2.672 2.212 3.549 . 0 0 "[ . 1 . 2]" 1
62 1 30 GLN HA 1 33 ARG H . . 5.000 3.913 3.075 5.053 0.053 6 0 "[ . 1 . 2]" 1
63 1 32 VAL HA 1 34 THR H . . 4.300 3.857 3.198 4.361 0.061 20 0 "[ . 1 . 2]" 1
64 1 34 THR H 1 35 SER H . . 4.500 2.950 1.912 4.545 0.045 15 0 "[ . 1 . 2]" 1
65 1 35 SER H 1 36 LEU H . . 5.000 2.832 2.350 3.677 . 0 0 "[ . 1 . 2]" 1
66 1 32 VAL HA 1 36 LEU H . . 5.000 4.699 3.543 5.216 0.216 17 0 "[ . 1 . 2]" 1
67 1 34 THR HA 1 37 GLU H . . 5.000 4.097 3.439 5.271 0.271 17 0 "[ . 1 . 2]" 1
68 1 35 SER HA 1 37 GLU H . . 5.000 4.185 3.519 4.720 . 0 0 "[ . 1 . 2]" 1
69 1 36 LEU H 1 37 GLU H . . 3.800 2.681 2.215 2.921 . 0 0 "[ . 1 . 2]" 1
70 1 38 ASP H 1 39 ALA H . . 4.000 2.560 2.397 2.788 . 0 0 "[ . 1 . 2]" 1
71 1 35 SER HA 1 39 ALA H . . 4.000 3.908 3.564 4.103 0.103 16 0 "[ . 1 . 2]" 1
72 1 39 ALA H 1 39 ALA MB . . 3.400 2.218 2.203 2.301 . 0 0 "[ . 1 . 2]" 1
73 1 36 LEU HA 1 40 LYS H . . 4.000 3.984 3.801 4.094 0.094 11 0 "[ . 1 . 2]" 1
74 1 40 LYS H 1 40 LYS QD . . 5.000 4.506 4.140 4.829 . 0 0 "[ . 1 . 2]" 1
75 1 40 LYS H 1 40 LYS QG . . 5.000 3.972 3.893 4.012 . 0 0 "[ . 1 . 2]" 1
76 1 40 LYS H 1 41 ASN H . . 4.000 2.841 2.765 2.896 . 0 0 "[ . 1 . 2]" 1
77 1 37 GLU HA 1 41 ASN H . . 5.000 3.822 3.664 4.031 . 0 0 "[ . 1 . 2]" 1
78 1 41 ASN H 1 42 ALA H . . 4.000 2.908 2.828 2.960 . 0 0 "[ . 1 . 2]" 1
79 1 38 ASP HA 1 42 ALA H . . 4.800 3.962 3.870 4.038 . 0 0 "[ . 1 . 2]" 1
80 1 42 ALA H 1 42 ALA MB . . 3.500 2.202 2.196 2.220 . 0 0 "[ . 1 . 2]" 1
81 1 41 ASN HA 1 43 ARG H . . 5.000 4.703 4.538 4.912 . 0 0 "[ . 1 . 2]" 1
82 1 43 ARG H 1 43 ARG QB . . 3.700 2.332 2.206 2.469 . 0 0 "[ . 1 . 2]" 1
83 1 43 ARG H 1 43 ARG QD . . 6.000 3.845 3.512 4.359 . 0 0 "[ . 1 . 2]" 1
84 1 43 ARG H 1 43 ARG QG . . 4.700 2.674 2.371 3.989 . 0 0 "[ . 1 . 2]" 1
85 1 43 ARG H 1 44 GLU H . . 4.000 2.773 2.736 2.868 . 0 0 "[ . 1 . 2]" 1
86 1 41 ASN HA 1 44 GLU H . . 5.000 3.647 3.335 3.939 . 0 0 "[ . 1 . 2]" 1
87 1 41 ASN HA 1 45 ASP H . . 5.000 3.923 3.725 4.138 . 0 0 "[ . 1 . 2]" 1
88 1 44 GLU H 1 45 ASP H . . 4.000 2.771 2.651 2.865 . 0 0 "[ . 1 . 2]" 1
89 1 45 ASP H 1 46 ALA H . . 4.000 2.807 2.731 2.885 . 0 0 "[ . 1 . 2]" 1
90 1 42 ALA HA 1 46 ALA H . . 4.000 3.971 3.843 4.034 0.034 9 0 "[ . 1 . 2]" 1
91 1 46 ALA H 1 47 GLU H . . 4.000 2.784 2.723 2.838 . 0 0 "[ . 1 . 2]" 1
92 1 44 GLU HA 1 47 GLU H . . 3.900 3.526 3.190 3.847 . 0 0 "[ . 1 . 2]" 1
93 1 47 GLU H 1 48 GLN H . . 3.500 2.400 2.173 2.756 . 0 0 "[ . 1 . 2]" 1
94 1 45 ASP HA 1 48 GLN H . . 4.400 3.330 3.141 3.590 . 0 0 "[ . 1 . 2]" 1
95 1 48 GLN H 1 48 GLN QB . . 3.500 2.226 2.126 2.304 . 0 0 "[ . 1 . 2]" 1
96 1 48 GLN H 1 48 GLN QG . . 4.500 3.422 2.356 4.053 . 0 0 "[ . 1 . 2]" 1
97 1 48 GLN H 1 49 ALA H . . 3.600 2.768 2.623 2.882 . 0 0 "[ . 1 . 2]" 1
98 1 49 ALA H 1 49 ALA MB . . 3.400 2.193 2.177 2.224 . 0 0 "[ . 1 . 2]" 1
99 1 48 GLN HA 1 51 LYS H . . 4.000 3.145 2.564 3.450 . 0 0 "[ . 1 . 2]" 1
100 1 50 GLN H 1 51 LYS H . . 4.000 2.373 2.256 2.730 . 0 0 "[ . 1 . 2]" 1
101 1 52 ARG H 1 52 ARG QG . . 3.500 2.281 2.146 2.461 . 0 0 "[ . 1 . 2]" 1
102 1 52 ARG H 1 53 ALA H . . 3.900 2.651 2.472 2.815 . 0 0 "[ . 1 . 2]" 1
103 1 53 ALA H 1 53 ALA MB . . 3.400 2.229 2.123 2.301 . 0 0 "[ . 1 . 2]" 1
104 1 57 ASN H 1 58 THR H . . 4.000 2.680 1.908 3.037 . 0 0 "[ . 1 . 2]" 1
105 1 55 GLU HA 1 58 THR H . . 4.000 3.826 3.053 4.169 0.169 13 0 "[ . 1 . 2]" 1
106 1 58 THR H 1 58 THR HB . . 4.000 3.046 2.359 3.734 . 0 0 "[ . 1 . 2]" 1
107 1 58 THR H 1 58 THR MG . . 3.900 3.015 2.236 3.848 . 0 0 "[ . 1 . 2]" 1
108 1 58 THR H 1 59 GLU H . . 4.000 2.686 2.320 3.125 . 0 0 "[ . 1 . 2]" 1
109 1 59 GLU H 1 60 LEU H . . 3.800 2.659 2.381 2.960 . 0 0 "[ . 1 . 2]" 1
110 1 60 LEU H 1 60 LEU MD1 . . 5.100 3.695 2.425 4.475 . 0 0 "[ . 1 . 2]" 1
111 1 60 LEU H 1 60 LEU MD2 . . 5.100 3.749 2.234 4.891 . 0 0 "[ . 1 . 2]" 1
112 1 60 LEU H 1 61 LEU H . . 4.000 2.828 2.125 3.840 . 0 0 "[ . 1 . 2]" 1
113 1 61 LEU H 1 62 GLU H . . 4.000 3.494 2.388 4.118 0.118 13 0 "[ . 1 . 2]" 1
114 1 62 GLU H 1 63 HIS H . . 3.900 2.898 1.926 4.071 0.171 17 0 "[ . 1 . 2]" 1
115 1 63 HIS H 1 63 HIS QB . . 3.500 2.554 2.157 3.147 . 0 0 "[ . 1 . 2]" 1
116 1 63 HIS H 1 64 HIS H . . 4.000 2.926 1.985 4.158 0.158 10 0 "[ . 1 . 2]" 1
117 1 64 HIS H 1 64 HIS QB . . 3.500 2.808 2.159 3.361 . 0 0 "[ . 1 . 2]" 1
118 1 64 HIS H 1 65 HIS H . . 4.400 3.890 2.067 4.563 0.163 15 0 "[ . 1 . 2]" 1
119 1 65 HIS H 1 66 HIS H . . 4.700 3.540 1.776 4.636 . 0 0 "[ . 1 . 2]" 1
120 1 66 HIS H 1 67 HIS H . . 4.000 3.096 2.312 4.117 0.117 9 0 "[ . 1 . 2]" 1
121 1 65 HIS H 1 67 HIS H . . 5.000 4.583 3.959 5.078 0.078 15 0 "[ . 1 . 2]" 1
122 1 67 HIS H 1 68 HIS H . . 4.400 3.079 2.316 4.272 . 0 0 "[ . 1 . 2]" 1
123 1 68 HIS H 1 68 HIS QB . . 3.500 2.822 2.439 3.340 . 0 0 "[ . 1 . 2]" 1
124 1 18 ILE H 1 20 ASP H . . 4.300 4.246 3.883 4.412 0.112 2 0 "[ . 1 . 2]" 1
125 1 22 TYR H 1 23 ALA H . . 4.900 3.715 2.132 4.668 . 0 0 "[ . 1 . 2]" 1
126 1 48 GLN H 1 51 LYS H . . 5.200 4.978 4.647 5.314 0.114 7 0 "[ . 1 . 2]" 1
127 1 39 ALA H 1 40 LYS H . . 3.800 2.695 2.469 2.775 . 0 0 "[ . 1 . 2]" 1
128 1 68 HIS H 1 68 HIS HB2 . . 4.000 3.308 2.482 4.014 0.014 2 0 "[ . 1 . 2]" 1
129 1 68 HIS H 1 68 HIS HB3 . . 4.000 3.240 2.627 3.993 . 0 0 "[ . 1 . 2]" 1
130 1 12 THR HA 1 13 ARG H . . 3.300 2.434 2.052 3.394 0.094 1 0 "[ . 1 . 2]" 1
131 1 13 ARG HB2 1 14 ARG H . . 4.500 4.328 3.490 4.566 0.066 2 0 "[ . 1 . 2]" 1
132 1 9 GLU HA 1 10 LEU H . . 3.300 3.364 2.741 3.482 0.182 12 0 "[ . 1 . 2]" 1
133 1 10 LEU H 1 10 LEU HB2 . . 3.100 2.838 2.437 3.190 0.090 2 0 "[ . 1 . 2]" 1
134 1 21 LEU H 1 21 LEU HB2 . . 3.900 2.825 2.226 3.695 . 0 0 "[ . 1 . 2]" 1
135 1 15 GLU H 1 15 GLU HG2 . . 3.900 3.036 2.233 4.125 0.225 14 0 "[ . 1 . 2]" 1
136 1 15 GLU H 1 15 GLU HB2 . . 4.000 3.504 2.077 4.053 0.053 10 0 "[ . 1 . 2]" 1
137 1 15 GLU H 1 15 GLU HB3 . . 4.000 3.471 2.549 4.093 0.093 11 0 "[ . 1 . 2]" 1
138 1 10 LEU HA 1 11 GLU H . . 3.300 3.281 2.593 3.502 0.202 9 0 "[ . 1 . 2]" 1
139 1 7 ASP H 1 7 ASP HB3 . . 3.700 3.095 2.398 3.912 0.212 5 0 "[ . 1 . 2]" 1
140 1 11 GLU H 1 11 GLU HG2 . . 5.200 4.326 3.393 4.914 . 0 0 "[ . 1 . 2]" 1
141 1 11 GLU H 1 11 GLU HG3 . . 5.200 4.104 2.404 4.856 . 0 0 "[ . 1 . 2]" 1
142 1 66 HIS HA 1 67 HIS H . . 3.400 3.027 2.169 3.505 0.105 15 0 "[ . 1 . 2]" 1
143 1 3 ASP H 1 3 ASP HB3 . . 3.700 3.083 2.637 3.778 0.078 13 0 "[ . 1 . 2]" 1
144 1 65 HIS HA 1 66 HIS H . . 3.400 2.791 2.084 3.491 0.091 9 0 "[ . 1 . 2]" 1
145 1 65 HIS HB2 1 66 HIS H . . 4.200 3.765 2.309 4.268 0.068 3 0 "[ . 1 . 2]" 1
146 1 65 HIS HB3 1 66 HIS H . . 4.200 3.343 2.020 4.287 0.087 3 0 "[ . 1 . 2]" 1
147 1 5 ASP H 1 5 ASP HB3 . . 3.600 3.037 2.403 3.736 0.136 6 0 "[ . 1 . 2]" 1
148 1 42 ALA MB 1 43 ARG H . . 4.300 2.531 2.418 2.646 . 0 0 "[ . 1 . 2]" 1
149 1 64 HIS HA 1 65 HIS H . . 3.400 2.660 2.127 3.513 0.113 16 0 "[ . 1 . 2]" 1
150 1 63 HIS HA 1 64 HIS H . . 3.400 3.021 2.062 3.506 0.106 11 0 "[ . 1 . 2]" 1
151 1 63 HIS H 1 63 HIS HB2 . . 4.100 2.930 2.353 3.963 . 0 0 "[ . 1 . 2]" 1
152 1 11 GLU HA 1 12 THR H . . 3.100 2.596 2.086 3.345 0.245 2 0 "[ . 1 . 2]" 1
153 1 3 ASP H 1 3 ASP HB2 . . 3.700 3.363 2.533 3.876 0.176 2 0 "[ . 1 . 2]" 1
154 1 10 LEU H 1 10 LEU HB3 . . 4.000 3.383 2.452 3.987 . 0 0 "[ . 1 . 2]" 1
155 1 15 GLU H 1 15 GLU HG3 . . 3.900 3.402 2.762 4.020 0.120 8 0 "[ . 1 . 2]" 1
156 1 43 ARG H 1 43 ARG HD2 . . 4.900 4.341 3.715 4.890 . 0 0 "[ . 1 . 2]" 1
157 1 43 ARG H 1 43 ARG HD3 . . 4.900 4.507 3.650 4.905 0.005 16 0 "[ . 1 . 2]" 1
158 1 9 GLU H 1 9 GLU HB3 . . 3.700 2.948 2.370 3.811 0.111 5 0 "[ . 1 . 2]" 1
159 1 3 ASP HB2 1 4 GLY H . . 4.400 3.874 2.522 4.491 0.091 3 0 "[ . 1 . 2]" 1
160 1 37 GLU HA 1 39 ALA H . . 4.600 4.510 4.347 4.685 0.085 6 0 "[ . 1 . 2]" 1
161 1 39 ALA HA 1 41 ASN H . . 4.800 4.634 4.451 4.739 . 0 0 "[ . 1 . 2]" 1
162 1 40 LYS HA 1 42 ALA H . . 4.800 4.643 4.484 4.787 . 0 0 "[ . 1 . 2]" 1
163 1 40 LYS HA 1 43 ARG H . . 4.800 3.634 3.369 3.882 . 0 0 "[ . 1 . 2]" 1
164 1 25 PHE HA 1 28 MET H . . 5.500 3.607 2.993 5.057 . 0 0 "[ . 1 . 2]" 1
165 1 45 ASP HA 1 49 ALA H . . 5.300 3.840 3.218 4.098 . 0 0 "[ . 1 . 2]" 1
166 1 28 MET HA 1 30 GLN H . . 5.500 4.012 3.403 4.537 . 0 0 "[ . 1 . 2]" 1
167 1 30 GLN H 1 31 SER HA . . 5.500 4.972 4.464 5.613 0.113 13 0 "[ . 1 . 2]" 1
168 1 23 ALA MB 1 24 ALA H . . 3.800 3.016 1.853 3.759 . 0 0 "[ . 1 . 2]" 1
169 1 21 LEU H 1 21 LEU HB3 . . 3.900 3.445 2.180 4.005 0.105 19 0 "[ . 1 . 2]" 1
170 1 64 HIS HB3 1 65 HIS H . . 4.500 3.466 2.014 4.484 . 0 0 "[ . 1 . 2]" 1
171 1 64 HIS HB2 1 65 HIS H . . 4.500 3.673 2.174 4.571 0.071 8 0 "[ . 1 . 2]" 1
172 1 3 ASP HB3 1 4 GLY H . . 4.400 3.710 2.446 4.466 0.066 3 0 "[ . 1 . 2]" 1
173 1 9 GLU H 1 9 GLU HB2 . . 3.700 2.808 2.168 3.672 . 0 0 "[ . 1 . 2]" 1
174 1 12 THR MG 1 13 ARG H . . 4.300 3.515 2.247 4.366 0.066 20 0 "[ . 1 . 2]" 1
175 1 25 PHE H 1 27 GLU H . . 5.400 4.378 3.571 5.396 . 0 0 "[ . 1 . 2]" 1
176 1 18 ILE MD 1 19 GLY H . . 4.200 3.554 2.030 4.361 0.161 13 0 "[ . 1 . 2]" 1
177 1 18 ILE MG 1 19 GLY H . . 4.200 3.602 1.982 4.299 0.099 10 0 "[ . 1 . 2]" 1
178 1 7 ASP H 1 7 ASP HB2 . . 3.700 2.661 2.391 3.648 . 0 0 "[ . 1 . 2]" 1
179 1 46 ALA MB 1 47 GLU H . . 3.800 2.904 2.669 3.116 . 0 0 "[ . 1 . 2]" 1
180 1 63 HIS H 1 63 HIS HB3 . . 4.100 3.087 2.378 3.830 . 0 0 "[ . 1 . 2]" 1
181 1 11 GLU HG2 1 12 THR H . . 4.400 3.326 1.774 4.445 0.045 20 0 "[ . 1 . 2]" 1
182 1 11 GLU HG3 1 12 THR H . . 4.400 3.451 1.800 4.541 0.141 12 0 "[ . 1 . 2]" 1
183 1 11 GLU HB2 1 12 THR H . . 4.500 3.901 2.120 4.556 0.056 3 0 "[ . 1 . 2]" 1
184 1 20 ASP HB3 1 21 LEU H . . 5.100 3.205 2.138 4.528 . 0 0 "[ . 1 . 2]" 1
185 1 5 ASP HB2 1 6 LEU H . . 4.600 4.034 2.889 4.551 . 0 0 "[ . 1 . 2]" 1
186 1 24 ALA MB 1 26 ASP H . . 4.500 3.367 2.697 4.427 . 0 0 "[ . 1 . 2]" 1
187 1 48 GLN HB2 1 49 ALA H . . 4.500 3.629 2.794 4.212 . 0 0 "[ . 1 . 2]" 1
188 1 48 GLN HB3 1 49 ALA H . . 4.500 3.215 2.673 3.867 . 0 0 "[ . 1 . 2]" 1
189 1 58 THR MG 1 59 GLU H . . 4.100 3.827 2.383 4.180 0.080 15 0 "[ . 1 . 2]" 1
190 1 51 LYS H 1 53 ALA H . . 3.900 3.931 3.780 4.010 0.110 4 0 "[ . 1 . 2]" 1
191 1 67 HIS HA 1 68 HIS H . . 3.200 2.924 2.122 3.355 0.155 14 0 "[ . 1 . 2]" 1
192 1 62 GLU H 1 63 HIS HA . . 4.800 4.514 4.009 5.012 0.212 10 0 "[ . 1 . 2]" 1
193 1 7 ASP HA 1 8 VAL H . . 3.500 3.249 2.495 3.560 0.060 7 0 "[ . 1 . 2]" 1
194 1 5 ASP HA 1 6 LEU H . . 3.100 2.318 2.054 3.226 0.126 19 0 "[ . 1 . 2]" 1
195 1 38 ASP HA 1 42 ALA MB . . 5.500 4.668 4.508 4.746 . 0 0 "[ . 1 . 2]" 1
196 1 22 TYR HA 1 23 ALA MB . . 4.900 4.178 3.645 4.890 . 0 0 "[ . 1 . 2]" 1
197 1 24 ALA MB 1 25 PHE HA . . 5.000 4.248 3.934 4.586 . 0 0 "[ . 1 . 2]" 1
198 1 38 ASP HA 1 39 ALA MB . . 5.500 5.043 5.026 5.060 . 0 0 "[ . 1 . 2]" 1
199 1 45 ASP HA 1 46 ALA MB . . 5.500 5.045 5.024 5.059 . 0 0 "[ . 1 . 2]" 1
200 1 45 ASP HA 1 48 GLN HB2 . . 4.800 3.102 2.202 3.909 . 0 0 "[ . 1 . 2]" 1
201 1 45 ASP HA 1 48 GLN HB3 . . 4.800 3.104 2.295 4.241 . 0 0 "[ . 1 . 2]" 1
202 1 58 THR HB 1 59 GLU H . . 4.100 3.441 2.776 4.065 . 0 0 "[ . 1 . 2]" 1
203 1 36 LEU HA 1 37 GLU H . . 3.600 3.504 3.272 3.600 0.000 7 0 "[ . 1 . 2]" 1
204 1 12 THR HB 1 13 ARG H . . 4.300 3.744 2.048 4.408 0.108 10 0 "[ . 1 . 2]" 1
205 1 21 LEU HA 1 22 TYR H . . 3.500 3.001 2.132 3.568 0.068 8 0 "[ . 1 . 2]" 1
206 1 5 ASP H 1 5 ASP HB2 . . 3.600 3.001 2.337 3.785 0.185 1 0 "[ . 1 . 2]" 1
207 1 20 ASP HB2 1 21 LEU H . . 5.100 4.029 2.206 4.610 . 0 0 "[ . 1 . 2]" 1
208 1 5 ASP HB3 1 6 LEU H . . 4.600 3.928 3.200 4.500 . 0 0 "[ . 1 . 2]" 1
209 1 30 GLN H 1 30 GLN HG2 . . 4.800 3.211 2.194 4.448 . 0 0 "[ . 1 . 2]" 1
210 1 30 GLN H 1 30 GLN HG3 . . 4.800 3.663 2.547 4.822 0.022 13 0 "[ . 1 . 2]" 1
211 1 15 GLU HG2 1 16 ASP H . . 5.000 4.535 2.618 5.064 0.064 2 0 "[ . 1 . 2]" 1
212 1 8 VAL HB 1 9 GLU H . . 4.400 4.317 3.581 4.460 0.060 2 0 "[ . 1 . 2]" 1
213 1 9 GLU HB2 1 10 LEU H . . 4.500 3.524 2.022 4.519 0.019 5 0 "[ . 1 . 2]" 1
214 1 11 GLU HB3 1 12 THR H . . 4.500 3.616 1.814 4.546 0.046 16 0 "[ . 1 . 2]" 1
215 1 9 GLU HB3 1 10 LEU H . . 4.500 2.743 1.875 4.447 . 0 0 "[ . 1 . 2]" 1
216 1 13 ARG H 1 13 ARG HB2 . . 4.000 3.077 2.325 3.877 . 0 0 "[ . 1 . 2]" 1
217 1 13 ARG HB3 1 14 ARG H . . 4.500 3.893 2.036 4.533 0.033 14 0 "[ . 1 . 2]" 1
218 1 13 ARG H 1 13 ARG HB3 . . 4.000 3.357 2.520 4.119 0.119 15 0 "[ . 1 . 2]" 1
219 1 10 LEU HB2 1 11 GLU H . . 4.500 3.778 2.640 4.554 0.054 17 0 "[ . 1 . 2]" 1
220 1 6 LEU HB2 1 7 ASP H . . 5.000 3.700 2.020 4.530 . 0 0 "[ . 1 . 2]" 1
221 1 6 LEU HB3 1 7 ASP H . . 5.000 4.187 3.362 4.573 . 0 0 "[ . 1 . 2]" 1
222 1 39 ALA MB 1 40 LYS H . . 3.500 2.590 2.522 2.766 . 0 0 "[ . 1 . 2]" 1
223 1 47 GLU H 1 48 GLN HB2 . . 5.500 4.517 4.060 5.234 . 0 0 "[ . 1 . 2]" 1
224 1 47 GLU H 1 48 GLN HB3 . . 5.500 5.090 4.539 5.634 0.134 10 0 "[ . 1 . 2]" 1
225 1 14 ARG HB3 1 15 GLU H . . 4.700 3.737 2.266 4.623 . 0 0 "[ . 1 . 2]" 1
226 1 14 ARG HB2 1 15 GLU H . . 4.700 3.623 2.226 4.579 . 0 0 "[ . 1 . 2]" 1
227 1 7 ASP HB2 1 8 VAL H . . 4.600 3.910 2.815 4.585 . 0 0 "[ . 1 . 2]" 1
228 1 7 ASP HB3 1 8 VAL H . . 4.600 3.708 2.660 4.470 . 0 0 "[ . 1 . 2]" 1
229 1 48 GLN H 1 49 ALA MB . . 5.100 4.378 4.243 4.506 . 0 0 "[ . 1 . 2]" 1
230 1 35 SER HA 1 36 LEU HA . . 5.500 4.771 4.613 4.916 . 0 0 "[ . 1 . 2]" 1
231 1 22 TYR HA 1 23 ALA HA . . 5.000 4.564 4.341 4.785 . 0 0 "[ . 1 . 2]" 1
232 1 24 ALA HA 1 25 PHE HA . . 5.300 4.476 4.281 4.870 . 0 0 "[ . 1 . 2]" 1
233 1 21 LEU HA 1 22 TYR HA . . 4.700 4.574 4.322 4.814 0.114 20 0 "[ . 1 . 2]" 1
234 1 37 GLU HA 1 38 ASP HA . . 4.700 4.740 4.640 4.766 0.066 3 0 "[ . 1 . 2]" 1
235 1 6 LEU HA 1 8 VAL H . . 4.600 3.981 3.426 4.727 0.127 2 0 "[ . 1 . 2]" 1
236 1 26 ASP HA 1 29 ARG H . . 4.500 3.323 2.972 4.138 . 0 0 "[ . 1 . 2]" 1
237 1 58 THR HA 1 61 LEU H . . 5.400 4.281 3.340 5.470 0.070 10 0 "[ . 1 . 2]" 1
238 1 9 GLU H 1 10 LEU HB2 . . 4.900 4.961 4.821 5.089 0.189 4 0 "[ . 1 . 2]" 1
239 1 37 GLU H 1 40 LYS HB2 . . 5.500 5.308 4.063 5.525 0.025 19 0 "[ . 1 . 2]" 1
240 1 37 GLU H 1 40 LYS HB3 . . 5.500 4.943 4.186 5.109 . 0 0 "[ . 1 . 2]" 1
241 1 18 ILE HB 1 20 ASP H . . 4.700 4.203 3.223 4.808 0.108 5 0 "[ . 1 . 2]" 1
242 1 32 VAL HB 1 33 ARG H . . 4.700 4.125 2.763 4.577 . 0 0 "[ . 1 . 2]" 1
243 1 15 GLU HG3 1 16 ASP H . . 5.000 4.147 2.213 5.006 0.006 14 0 "[ . 1 . 2]" 1
244 1 16 ASP HA 1 18 ILE MG . . 4.200 4.081 3.162 4.262 0.062 16 0 "[ . 1 . 2]" 1
245 1 18 ILE MD 1 20 ASP H . . 4.500 3.210 1.814 4.529 0.029 5 0 "[ . 1 . 2]" 1
246 1 16 ASP H 1 18 ILE MG . . 5.200 3.216 1.959 5.022 . 0 0 "[ . 1 . 2]" 1
247 1 3 ASP HA 1 4 GLY QA . . 5.300 4.117 3.878 4.491 . 0 0 "[ . 1 . 2]" 1
248 1 4 GLY QA 1 5 ASP HA . . 5.300 4.136 4.003 4.523 . 0 0 "[ . 1 . 2]" 1
249 1 5 ASP HA 1 6 LEU QB . . 4.200 4.189 4.049 4.304 0.104 13 0 "[ . 1 . 2]" 1
250 1 5 ASP QB 1 6 LEU H . . 4.000 3.481 2.832 4.031 0.031 16 0 "[ . 1 . 2]" 1
251 1 6 LEU H 1 6 LEU QD . . 4.500 2.872 1.885 4.006 . 0 0 "[ . 1 . 2]" 1
252 1 6 LEU QB 1 7 ASP H . . 4.300 3.428 2.005 4.027 . 0 0 "[ . 1 . 2]" 1
253 1 6 LEU QB 1 7 ASP HA . . 5.000 4.458 3.982 4.959 . 0 0 "[ . 1 . 2]" 1
254 1 7 ASP H 1 8 VAL QG . . 3.700 3.559 2.668 3.741 0.041 16 0 "[ . 1 . 2]" 1
255 1 8 VAL H 1 8 VAL QG . . 3.100 2.192 1.900 2.789 . 0 0 "[ . 1 . 2]" 1
256 1 8 VAL QG 1 9 GLU H . . 4.500 3.320 2.872 3.730 . 0 0 "[ . 1 . 2]" 1
257 1 8 VAL QG 1 10 LEU H . . 5.000 4.573 3.346 5.047 0.047 7 0 "[ . 1 . 2]" 1
258 1 9 GLU QB 1 11 GLU H . . 3.500 3.603 3.441 3.740 0.240 19 0 "[ . 1 . 2]" 1
259 1 11 GLU QG 1 12 THR H . . 3.700 2.896 1.761 3.805 0.105 15 0 "[ . 1 . 2]" 1
260 1 14 ARG QB 1 15 GLU H . . 4.100 3.112 2.204 4.070 . 0 0 "[ . 1 . 2]" 1
261 1 15 GLU QB 1 16 ASP H . . 3.900 3.018 2.530 3.951 0.051 19 0 "[ . 1 . 2]" 1
262 1 15 GLU QB 1 17 GLU H . . 4.400 3.364 2.260 4.543 0.143 9 0 "[ . 1 . 2]" 1
263 1 15 GLU QG 1 16 ASP H . . 4.300 3.759 2.102 4.323 0.023 4 0 "[ . 1 . 2]" 1
264 1 15 GLU QG 1 17 GLU H . . 3.800 3.632 2.257 4.059 0.259 4 0 "[ . 1 . 2]" 1
265 1 18 ILE QG 1 19 GLY H . . 4.200 3.190 2.486 4.286 0.086 19 0 "[ . 1 . 2]" 1
266 1 18 ILE QG 1 20 ASP H . . 4.500 2.595 1.871 4.111 . 0 0 "[ . 1 . 2]" 1
267 1 18 ILE QG 1 20 ASP HA . . 5.300 3.759 2.877 4.884 . 0 0 "[ . 1 . 2]" 1
268 1 19 GLY QA 1 20 ASP HA . . 5.300 4.440 4.134 4.604 . 0 0 "[ . 1 . 2]" 1
269 1 20 ASP QB 1 21 LEU H . . 4.400 3.020 2.124 4.038 . 0 0 "[ . 1 . 2]" 1
270 1 27 GLU QB 1 28 MET H . . 4.200 2.961 2.297 3.749 . 0 0 "[ . 1 . 2]" 1
271 1 32 VAL H 1 32 VAL QG . . 3.800 2.252 1.945 2.815 . 0 0 "[ . 1 . 2]" 1
272 1 32 VAL QG 1 33 ARG H . . 4.100 3.166 2.569 3.836 . 0 0 "[ . 1 . 2]" 1
273 1 32 VAL QG 1 34 THR H . . 4.900 4.336 2.633 4.829 . 0 0 "[ . 1 . 2]" 1
274 1 37 GLU H 1 40 LYS QB . . 4.600 4.542 3.672 4.643 0.043 2 0 "[ . 1 . 2]" 1
275 1 38 ASP HA 1 41 ASN QB . . 5.000 2.477 2.335 2.698 . 0 0 "[ . 1 . 2]" 1
276 1 40 LYS QB 1 41 ASN H . . 4.100 2.498 2.397 2.584 . 0 0 "[ . 1 . 2]" 1
277 1 40 LYS QG 1 41 ASN HA . . 5.300 3.881 3.542 5.226 . 0 0 "[ . 1 . 2]" 1
278 1 43 ARG QB 1 44 GLU H . . 4.200 2.796 2.552 3.716 . 0 0 "[ . 1 . 2]" 1
279 1 45 ASP HA 1 48 GLN QB . . 4.100 2.445 2.178 2.730 . 0 0 "[ . 1 . 2]" 1
280 1 47 GLU H 1 48 GLN QB . . 4.700 4.150 3.964 4.456 . 0 0 "[ . 1 . 2]" 1
281 1 48 GLN QB 1 49 ALA H . . 4.000 2.846 2.633 3.131 . 0 0 "[ . 1 . 2]" 1
282 1 52 ARG QG 1 53 ALA H . . 4.000 3.215 2.436 4.173 0.173 5 0 "[ . 1 . 2]" 1
283 1 60 LEU H 1 60 LEU QD . . 4.300 3.196 2.209 4.143 . 0 0 "[ . 1 . 2]" 1
284 1 60 LEU QD 1 61 LEU H . . 5.000 4.021 2.616 4.538 . 0 0 "[ . 1 . 2]" 1
285 1 61 LEU H 1 61 LEU QD . . 5.200 3.554 2.235 4.104 . 0 0 "[ . 1 . 2]" 1
286 1 61 LEU QD 1 62 GLU H . . 5.100 3.570 2.214 4.507 . 0 0 "[ . 1 . 2]" 1
287 1 63 HIS QB 1 64 HIS H . . 4.300 3.395 1.952 4.100 . 0 0 "[ . 1 . 2]" 1
288 1 64 HIS QB 1 65 HIS H . . 3.900 2.992 2.000 3.919 0.019 8 0 "[ . 1 . 2]" 1
289 1 66 HIS QB 1 67 HIS H . . 4.100 3.501 2.364 4.043 . 0 0 "[ . 1 . 2]" 1
290 1 66 HIS QB 1 68 HIS H . . 4.600 4.074 3.048 4.689 0.089 1 0 "[ . 1 . 2]" 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 9
_Distance_constraint_stats_list.Viol_count 92
_Distance_constraint_stats_list.Viol_total 45.611
_Distance_constraint_stats_list.Viol_max 0.105
_Distance_constraint_stats_list.Viol_rms 0.0195
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0127
_Distance_constraint_stats_list.Viol_average_violations_only 0.0248
_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 37 GLU 0.248 0.071 16 0 "[ . 1 . 2]"
1 38 ASP 0.205 0.043 6 0 "[ . 1 . 2]"
1 39 ALA 0.282 0.040 10 0 "[ . 1 . 2]"
1 40 LYS 0.159 0.061 13 0 "[ . 1 . 2]"
1 41 ASN 0.506 0.071 16 0 "[ . 1 . 2]"
1 42 ALA 0.526 0.048 15 0 "[ . 1 . 2]"
1 43 ARG 0.282 0.040 10 0 "[ . 1 . 2]"
1 44 GLU 0.233 0.072 16 0 "[ . 1 . 2]"
1 45 ASP 0.518 0.092 9 0 "[ . 1 . 2]"
1 46 ALA 0.321 0.048 15 0 "[ . 1 . 2]"
1 48 GLN 0.548 0.105 2 0 "[ . 1 . 2]"
1 49 ALA 0.260 0.092 9 0 "[ . 1 . 2]"
1 52 ARG 0.473 0.105 2 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 37 GLU O 1 41 ASN H . . 2.000 1.991 1.882 2.071 0.071 16 0 "[ . 1 . 2]" 2
2 1 38 ASP O 1 42 ALA H . . 2.000 1.991 1.926 2.043 0.043 6 0 "[ . 1 . 2]" 2
3 1 39 ALA O 1 43 ARG H . . 2.000 2.009 1.967 2.040 0.040 10 0 "[ . 1 . 2]" 2
4 1 40 LYS O 1 44 GLU H . . 2.000 1.959 1.828 2.061 0.061 13 0 "[ . 1 . 2]" 2
5 1 41 ASN O 1 45 ASP H . . 2.000 1.965 1.880 2.067 0.067 16 0 "[ . 1 . 2]" 2
6 1 42 ALA O 1 46 ALA H . . 2.000 2.009 1.911 2.048 0.048 15 0 "[ . 1 . 2]" 2
7 1 44 GLU O 1 48 GLN H . . 2.000 1.922 1.835 2.072 0.072 16 0 "[ . 1 . 2]" 2
8 1 45 ASP O 1 49 ALA H . . 2.000 1.994 1.893 2.092 0.092 9 0 "[ . 1 . 2]" 2
9 1 48 GLN O 1 52 ARG H . . 2.000 2.004 1.876 2.105 0.105 2 0 "[ . 1 . 2]" 2
stop_
save_
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