NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
430650 |
2jor   |
15192 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2jor
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 1102
_Distance_constraint_stats_list.Viol_total 3207.787
_Distance_constraint_stats_list.Viol_max 2.737
_Distance_constraint_stats_list.Viol_rms 0.1513
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0277
_Distance_constraint_stats_list.Viol_average_violations_only 0.1455
_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 14 THR 0.125 0.036 19 0 "[ . 1 . 2]"
1 15 THR 0.220 0.036 19 0 "[ . 1 . 2]"
1 16 ARG 3.559 0.289 17 0 "[ . 1 . 2]"
1 17 ARG 50.180 2.737 6 20 [*****+********-*****]
1 18 SER 4.845 0.468 17 0 "[ . 1 . 2]"
1 19 CYS 4.175 0.315 16 0 "[ . 1 . 2]"
1 20 SER 2.711 0.346 19 0 "[ . 1 . 2]"
1 21 LYS 4.220 0.210 8 0 "[ . 1 . 2]"
1 22 VAL 7.714 0.376 20 0 "[ . 1 . 2]"
1 23 ILE 48.662 2.737 6 20 [*****+********-*****]
1 24 THR 4.551 0.270 20 0 "[ . 1 . 2]"
1 25 LYS 9.085 0.430 19 0 "[ . 1 . 2]"
1 26 THR 8.294 0.430 19 0 "[ . 1 . 2]"
1 27 VAL 0.752 0.233 7 0 "[ . 1 . 2]"
1 28 THR 0.631 0.085 7 0 "[ . 1 . 2]"
1 29 ASN 0.373 0.055 15 0 "[ . 1 . 2]"
1 30 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 ASP 1.599 0.098 14 0 "[ . 1 . 2]"
1 32 GLY 0.085 0.085 7 0 "[ . 1 . 2]"
1 33 ARG 4.525 0.174 19 0 "[ . 1 . 2]"
1 34 THR 1.963 0.174 19 0 "[ . 1 . 2]"
1 35 GLU 1.017 0.166 15 0 "[ . 1 . 2]"
1 36 THR 19.742 1.003 10 20 [*********+******-***]
1 37 THR 1.218 0.153 11 0 "[ . 1 . 2]"
1 38 LYS 29.920 1.003 10 20 [*****-***+**********]
1 39 GLU 10.772 0.990 15 8 "[ * .- **1 + ** *]"
1 40 VAL 4.273 0.245 16 0 "[ . 1 . 2]"
1 41 VAL 2.855 0.151 5 0 "[ . 1 . 2]"
1 42 LYS 1.469 0.165 12 0 "[ . 1 . 2]"
1 43 SER 1.172 0.337 12 0 "[ . 1 . 2]"
1 44 GLU 1.935 0.337 12 0 "[ . 1 . 2]"
1 45 ASP 0.514 0.157 14 0 "[ . 1 . 2]"
1 46 GLY 0.385 0.112 14 0 "[ . 1 . 2]"
1 47 SER 1.856 0.262 10 0 "[ . 1 . 2]"
1 48 ASP 3.471 0.269 18 0 "[ . 1 . 2]"
1 49 CYS 5.031 0.392 4 0 "[ . 1 . 2]"
1 50 GLY 6.415 0.392 4 0 "[ . 1 . 2]"
1 51 ASP 1.118 0.271 16 0 "[ . 1 . 2]"
1 52 ALA 3.636 0.248 4 0 "[ . 1 . 2]"
1 53 ASP 7.080 0.317 6 0 "[ . 1 . 2]"
1 54 PHE 3.831 0.287 18 0 "[ . 1 . 2]"
1 55 ASP 2.275 0.157 1 0 "[ . 1 . 2]"
1 56 TRP 1.705 0.197 13 0 "[ . 1 . 2]"
1 57 HIS 8.578 0.471 18 0 "[ . 1 . 2]"
1 58 HIS 2.526 0.471 18 0 "[ . 1 . 2]"
1 59 THR 0.662 0.136 4 0 "[ . 1 . 2]"
1 60 PHE 1.090 0.141 13 0 "[ . 1 . 2]"
1 61 PRO 0.059 0.036 16 0 "[ . 1 . 2]"
1 62 SER 1.085 0.127 11 0 "[ . 1 . 2]"
1 63 ARG 1.170 0.247 11 0 "[ . 1 . 2]"
1 64 GLY 0.694 0.127 11 0 "[ . 1 . 2]"
1 65 ASN 0.371 0.092 3 0 "[ . 1 . 2]"
1 66 LEU 3.564 0.224 3 0 "[ . 1 . 2]"
1 67 ASP 0.732 0.185 3 0 "[ . 1 . 2]"
1 68 ASP 2.308 0.311 18 0 "[ . 1 . 2]"
1 69 PHE 5.764 0.441 16 0 "[ . 1 . 2]"
1 70 PHE 1.632 0.243 5 0 "[ . 1 . 2]"
1 71 HIS 1.611 0.243 5 0 "[ . 1 . 2]"
1 72 ARG 0.752 0.095 18 0 "[ . 1 . 2]"
1 73 ASP 1.501 0.200 2 0 "[ . 1 . 2]"
1 74 LYS 0.427 0.174 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 14 THR MG 1 15 THR H 2.800 . 3.800 2.952 1.772 3.836 0.036 19 0 "[ . 1 . 2]" 1
2 1 15 THR H 1 15 THR HA 2.300 . 3.100 2.971 2.941 3.005 . 0 0 "[ . 1 . 2]" 1
3 1 15 THR H 1 15 THR HB 3.000 . 4.100 3.304 2.521 3.912 . 0 0 "[ . 1 . 2]" 1
4 1 15 THR H 1 16 ARG H 3.400 2.200 4.600 4.474 4.204 4.623 0.023 18 0 "[ . 1 . 2]" 1
5 1 15 THR HB 1 16 ARG H 3.500 2.300 4.700 3.612 2.647 4.291 . 0 0 "[ . 1 . 2]" 1
6 1 15 THR MG 1 16 ARG H 3.800 2.500 5.100 3.661 2.485 4.171 0.015 1 0 "[ . 1 . 2]" 1
7 1 16 ARG H 1 16 ARG HA 2.300 . 3.100 2.970 2.925 3.003 . 0 0 "[ . 1 . 2]" 1
8 1 16 ARG H 1 16 ARG QB 3.300 2.200 4.400 3.005 2.437 3.362 . 0 0 "[ . 1 . 2]" 1
9 1 16 ARG H 1 16 ARG QG 3.500 2.300 4.700 2.648 2.221 3.392 0.079 19 0 "[ . 1 . 2]" 1
10 1 16 ARG H 1 17 ARG H 5.000 3.200 6.800 4.423 4.340 4.553 . 0 0 "[ . 1 . 2]" 1
11 1 16 ARG H 1 41 VAL QG 3.300 2.200 4.400 4.463 4.272 4.551 0.151 5 0 "[ . 1 . 2]" 1
12 1 16 ARG H 1 21 LYS HG3 3.900 2.500 5.300 5.093 3.715 5.329 0.029 12 0 "[ . 1 . 2]" 1
13 1 16 ARG HA 1 17 ARG H 3.700 2.400 5.000 2.339 2.250 2.397 0.150 5 0 "[ . 1 . 2]" 1
14 1 16 ARG QB 1 17 ARG H 4.200 2.700 5.700 2.751 2.636 3.229 0.064 2 0 "[ . 1 . 2]" 1
15 1 17 ARG H 1 17 ARG QB 4.200 2.700 5.700 3.229 2.993 3.562 . 0 0 "[ . 1 . 2]" 1
16 1 16 ARG QG 1 17 ARG H 4.600 3.000 6.200 3.547 2.711 3.827 0.289 17 0 "[ . 1 . 2]" 1
17 1 17 ARG H 1 22 VAL QG 4.600 3.000 6.200 6.293 6.071 6.395 0.195 4 0 "[ . 1 . 2]" 1
18 1 17 ARG H 1 23 ILE MD 4.400 2.900 5.900 5.855 5.235 6.161 0.261 11 0 "[ . 1 . 2]" 1
19 1 17 ARG H 1 22 VAL H 5.300 3.400 7.200 7.068 6.578 7.337 0.137 17 0 "[ . 1 . 2]" 1
20 1 17 ARG H 1 23 ILE H 4.500 2.900 6.100 8.270 7.255 8.837 2.737 6 20 [*****+********-*****] 1
21 1 17 ARG H 1 41 VAL H 4.500 2.900 6.100 5.617 4.834 6.108 0.008 2 0 "[ . 1 . 2]" 1
22 1 17 ARG H 1 42 LYS QG 4.600 3.000 6.200 6.161 5.470 6.365 0.165 12 0 "[ . 1 . 2]" 1
23 1 17 ARG HA 1 18 SER H 2.600 . 3.500 3.201 2.477 3.586 0.086 1 0 "[ . 1 . 2]" 1
24 1 17 ARG QG 1 18 SER H 4.600 3.000 6.200 3.804 3.103 4.796 . 0 0 "[ . 1 . 2]" 1
25 1 18 SER H 1 18 SER HA 4.500 2.900 6.100 2.815 2.432 2.995 0.468 17 0 "[ . 1 . 2]" 1
26 1 18 SER H 1 18 SER QB 3.300 2.100 4.500 2.666 2.175 3.530 . 0 0 "[ . 1 . 2]" 1
27 1 18 SER H 1 43 SER H 4.500 2.900 6.100 5.365 4.175 6.143 0.043 7 0 "[ . 1 . 2]" 1
28 1 18 SER HA 1 19 CYS H 3.100 . 4.200 3.440 3.220 3.606 . 0 0 "[ . 1 . 2]" 1
29 1 18 SER QB 1 19 CYS H 3.900 2.500 5.300 2.837 2.392 3.540 0.108 16 0 "[ . 1 . 2]" 1
30 1 19 CYS H 1 19 CYS QB 4.300 2.800 5.800 2.757 2.485 3.015 0.315 16 0 "[ . 1 . 2]" 1
31 1 19 CYS QB 1 20 SER H 4.100 2.700 5.500 2.836 2.468 3.400 0.232 14 0 "[ . 1 . 2]" 1
32 1 19 CYS H 1 20 SER H 4.400 2.800 6.000 4.434 4.305 4.543 . 0 0 "[ . 1 . 2]" 1
33 1 20 SER H 1 20 SER QB 4.200 2.700 5.700 2.619 2.354 2.954 0.346 19 0 "[ . 1 . 2]" 1
34 1 20 SER QB 1 21 LYS H 4.100 2.700 5.500 3.504 3.140 3.926 . 0 0 "[ . 1 . 2]" 1
35 1 21 LYS H 1 21 LYS QB 4.300 2.800 5.800 2.654 2.590 2.715 0.210 8 0 "[ . 1 . 2]" 1
36 1 21 LYS H 1 21 LYS QG 5.200 3.400 7.000 3.572 3.288 4.318 0.112 18 0 "[ . 1 . 2]" 1
37 1 21 LYS H 1 22 VAL HA 4.400 2.900 5.900 4.755 4.587 4.841 . 0 0 "[ . 1 . 2]" 1
38 1 21 LYS H 1 41 VAL QG 5.100 3.300 6.900 3.861 3.197 4.584 0.103 5 0 "[ . 1 . 2]" 1
39 1 21 LYS H 1 41 VAL H 5.000 3.200 6.800 3.979 3.445 4.430 . 0 0 "[ . 1 . 2]" 1
40 1 21 LYS H 1 42 LYS HA 4.700 3.000 6.400 3.271 2.953 4.059 0.047 9 0 "[ . 1 . 2]" 1
41 1 21 LYS H 1 22 VAL H 4.700 3.100 6.300 4.107 3.850 4.254 . 0 0 "[ . 1 . 2]" 1
42 1 22 VAL H 1 22 VAL HA 2.300 . 3.100 3.008 2.994 3.023 . 0 0 "[ . 1 . 2]" 1
43 1 22 VAL H 1 22 VAL HB 2.600 . 3.500 3.006 2.587 3.718 0.218 17 0 "[ . 1 . 2]" 1
44 1 22 VAL H 1 22 VAL QG 2.900 . 3.900 2.403 1.842 2.911 0.058 17 0 "[ . 1 . 2]" 1
45 1 22 VAL HA 1 23 ILE H 3.400 2.200 4.600 2.161 2.111 2.273 0.089 12 0 "[ . 1 . 2]" 1
46 1 22 VAL HB 1 23 ILE H 5.000 3.200 6.800 4.092 3.128 4.446 0.072 17 0 "[ . 1 . 2]" 1
47 1 22 VAL QG 1 23 ILE H 3.900 2.500 5.300 2.779 2.124 3.357 0.376 20 0 "[ . 1 . 2]" 1
48 1 23 ILE H 1 23 ILE QG 5.600 3.700 7.500 3.702 3.530 4.158 0.170 2 0 "[ . 1 . 2]" 1
49 1 22 VAL HB 1 24 THR H 4.200 2.700 5.700 5.301 4.832 5.741 0.041 20 0 "[ . 1 . 2]" 1
50 1 22 VAL QG 1 24 THR H 3.600 2.300 4.900 4.071 3.598 4.903 0.003 2 0 "[ . 1 . 2]" 1
51 1 23 ILE HA 1 24 THR H 2.600 . 3.500 2.158 2.092 2.238 . 0 0 "[ . 1 . 2]" 1
52 1 23 ILE QG 1 24 THR H 4.200 2.700 5.700 3.002 2.927 3.136 . 0 0 "[ . 1 . 2]" 1
53 1 23 ILE H 1 24 THR H 4.800 3.100 6.500 4.141 4.036 4.224 . 0 0 "[ . 1 . 2]" 1
54 1 24 THR H 1 24 THR HB 4.100 2.700 5.500 3.264 2.661 3.880 0.039 17 0 "[ . 1 . 2]" 1
55 1 24 THR HB 1 25 LYS H 5.000 3.300 6.700 4.117 3.599 4.451 . 0 0 "[ . 1 . 2]" 1
56 1 24 THR MG 1 25 LYS H 4.000 2.600 5.400 3.830 2.856 4.457 . 0 0 "[ . 1 . 2]" 1
57 1 24 THR H 1 25 LYS H 5.200 3.400 7.000 4.222 4.126 4.434 . 0 0 "[ . 1 . 2]" 1
58 1 25 LYS H 1 25 LYS QB 4.000 2.600 5.400 2.607 2.480 2.866 0.120 20 0 "[ . 1 . 2]" 1
59 1 25 LYS H 1 26 THR HA 3.100 . 4.200 4.596 4.572 4.630 0.430 19 0 "[ . 1 . 2]" 1
60 1 25 LYS HA 1 26 THR H 2.500 . 3.400 2.214 2.172 2.243 . 0 0 "[ . 1 . 2]" 1
61 1 25 LYS QB 1 26 THR H 4.400 2.900 5.900 3.716 3.511 3.961 . 0 0 "[ . 1 . 2]" 1
62 1 25 LYS QD 1 26 THR H 4.900 3.200 6.600 5.370 3.929 6.003 . 0 0 "[ . 1 . 2]" 1
63 1 25 LYS QE 1 26 THR H 4.900 3.200 6.600 6.079 4.969 6.648 0.048 9 0 "[ . 1 . 2]" 1
64 1 25 LYS QG 1 26 THR H 5.000 3.300 6.700 3.954 3.247 4.560 0.053 12 0 "[ . 1 . 2]" 1
65 1 25 LYS H 1 26 THR H 5.100 3.300 6.900 4.073 4.001 4.164 . 0 0 "[ . 1 . 2]" 1
66 1 26 THR H 1 26 THR HB 3.600 2.300 4.900 2.969 2.515 3.715 . 0 0 "[ . 1 . 2]" 1
67 1 26 THR H 1 26 THR MG 4.200 2.700 5.700 3.376 2.607 3.860 0.093 18 0 "[ . 1 . 2]" 1
68 1 26 THR H 1 27 VAL H 4.700 3.100 6.300 4.394 4.321 4.457 . 0 0 "[ . 1 . 2]" 1
69 1 26 THR HA 1 27 VAL H 2.600 . 3.500 2.231 2.208 2.254 . 0 0 "[ . 1 . 2]" 1
70 1 27 VAL H 1 28 THR H 4.300 2.800 5.800 4.225 3.972 4.291 . 0 0 "[ . 1 . 2]" 1
71 1 27 VAL H 1 27 VAL HA 4.500 2.900 6.100 3.000 2.990 3.013 . 0 0 "[ . 1 . 2]" 1
72 1 27 VAL H 1 27 VAL HB 4.200 2.700 5.700 2.850 2.672 3.765 0.028 3 0 "[ . 1 . 2]" 1
73 1 27 VAL H 1 27 VAL MG1 3.200 2.100 4.300 3.478 2.021 3.943 0.079 8 0 "[ . 1 . 2]" 1
74 1 27 VAL H 1 27 VAL MG2 3.500 2.300 4.700 2.559 2.067 3.955 0.233 7 0 "[ . 1 . 2]" 1
75 1 27 VAL H 1 37 THR H 3.800 2.500 5.100 4.468 3.973 5.066 . 0 0 "[ . 1 . 2]" 1
76 1 27 VAL HA 1 28 THR H 2.100 . 2.800 2.154 2.113 2.212 . 0 0 "[ . 1 . 2]" 1
77 1 27 VAL HB 1 28 THR H 3.600 2.300 4.900 4.235 3.592 4.460 . 0 0 "[ . 1 . 2]" 1
78 1 27 VAL MG2 1 28 THR H 3.300 2.100 4.500 4.061 3.017 4.278 . 0 0 "[ . 1 . 2]" 1
79 1 28 THR H 1 28 THR HA 4.400 2.900 5.900 2.997 2.956 3.012 . 0 0 "[ . 1 . 2]" 1
80 1 28 THR H 1 28 THR HB 3.000 . 4.000 2.737 2.386 3.706 . 0 0 "[ . 1 . 2]" 1
81 1 28 THR H 1 28 THR MG 4.200 2.700 5.700 3.683 2.700 3.865 . 0 0 "[ . 1 . 2]" 1
82 1 27 VAL H 1 28 THR H 3.800 2.500 5.100 3.784 3.741 3.807 . 0 0 "[ . 1 . 2]" 1
83 1 28 THR HA 1 29 ASN H 2.200 . 3.000 2.247 2.215 2.269 . 0 0 "[ . 1 . 2]" 1
84 1 28 THR MG 1 29 ASN H 3.300 2.200 4.400 3.327 2.657 4.149 . 0 0 "[ . 1 . 2]" 1
85 1 29 ASN H 1 29 ASN HB3 3.600 2.300 4.900 2.975 2.458 3.725 . 0 0 "[ . 1 . 2]" 1
86 1 29 ASN H 1 29 ASN HB2 4.300 2.800 5.800 2.821 2.777 2.881 0.023 17 0 "[ . 1 . 2]" 1
87 1 29 ASN H 1 31 ASP H 4.500 2.900 6.100 4.711 4.512 4.934 . 0 0 "[ . 1 . 2]" 1
88 1 29 ASN HA 1 30 ALA H 2.600 . 3.500 2.173 2.141 2.199 . 0 0 "[ . 1 . 2]" 1
89 1 29 ASN HB3 1 30 ALA H 3.300 2.100 4.500 4.037 3.499 4.358 . 0 0 "[ . 1 . 2]" 1
90 1 29 ASN HB2 1 30 ALA H 3.400 2.200 4.600 4.269 4.032 4.401 . 0 0 "[ . 1 . 2]" 1
91 1 30 ALA H 1 30 ALA HA 3.400 2.200 4.600 2.773 2.748 2.798 . 0 0 "[ . 1 . 2]" 1
92 1 30 ALA H 1 30 ALA MB 2.400 . 3.300 2.236 2.229 2.250 . 0 0 "[ . 1 . 2]" 1
93 1 30 ALA H 1 31 ASP H 3.700 2.400 5.000 2.917 2.869 2.987 . 0 0 "[ . 1 . 2]" 1
94 1 29 ASN HB3 1 31 ASP H 4.800 3.100 6.500 3.165 3.045 3.553 0.055 15 0 "[ . 1 . 2]" 1
95 1 29 ASN HB2 1 31 ASP H 4.200 2.700 5.700 3.695 2.706 4.317 . 0 0 "[ . 1 . 2]" 1
96 1 30 ALA HA 1 31 ASP H 3.800 2.500 5.100 3.428 3.399 3.491 . 0 0 "[ . 1 . 2]" 1
97 1 30 ALA MB 1 31 ASP H 3.700 2.400 5.000 3.103 3.048 3.150 . 0 0 "[ . 1 . 2]" 1
98 1 31 ASP H 1 31 ASP HA 3.000 . 4.100 2.888 2.875 2.902 . 0 0 "[ . 1 . 2]" 1
99 1 31 ASP H 1 31 ASP QB 2.800 . 3.800 2.292 2.257 2.326 . 0 0 "[ . 1 . 2]" 1
100 1 31 ASP H 1 32 GLY H 3.100 . 4.200 2.671 2.567 2.814 . 0 0 "[ . 1 . 2]" 1
101 1 28 THR MG 1 32 GLY H 3.700 2.400 5.000 4.543 3.642 5.085 0.085 7 0 "[ . 1 . 2]" 1
102 1 30 ALA H 1 32 GLY H 4.900 3.200 6.600 4.488 4.401 4.578 . 0 0 "[ . 1 . 2]" 1
103 1 31 ASP HA 1 32 GLY H 3.500 2.300 4.700 3.321 3.211 3.433 . 0 0 "[ . 1 . 2]" 1
104 1 31 ASP QB 1 32 GLY H 4.600 3.000 6.200 3.375 3.192 3.535 . 0 0 "[ . 1 . 2]" 1
105 1 32 GLY H 1 32 GLY HA3 2.800 . 3.800 2.989 2.972 3.004 . 0 0 "[ . 1 . 2]" 1
106 1 32 GLY H 1 32 GLY HA2 2.600 . 3.500 2.434 2.406 2.474 . 0 0 "[ . 1 . 2]" 1
107 1 31 ASP H 1 32 GLY H 2.300 . 3.100 2.160 1.986 2.285 . 0 0 "[ . 1 . 2]" 1
108 1 28 THR MG 1 33 ARG H 5.000 3.300 6.700 5.395 3.761 6.709 0.009 7 0 "[ . 1 . 2]" 1
109 1 29 ASN H 1 33 ARG H 4.500 2.900 6.100 3.938 3.311 4.363 . 0 0 "[ . 1 . 2]" 1
110 1 31 ASP QB 1 33 ARG H 5.100 3.300 6.900 3.237 3.202 3.277 0.098 14 0 "[ . 1 . 2]" 1
111 1 32 GLY HA2 1 33 ARG H 4.200 2.700 5.700 3.258 3.176 3.363 . 0 0 "[ . 1 . 2]" 1
112 1 33 ARG H 1 33 ARG HA 3.400 2.200 4.600 2.987 2.956 3.015 . 0 0 "[ . 1 . 2]" 1
113 1 33 ARG H 1 33 ARG QD 4.400 2.900 5.900 3.980 3.672 4.451 . 0 0 "[ . 1 . 2]" 1
114 1 33 ARG H 1 33 ARG HG3 2.400 . 3.200 3.078 2.106 3.327 0.127 11 0 "[ . 1 . 2]" 1
115 1 33 ARG H 1 33 ARG HG2 3.800 2.500 5.100 3.914 2.371 4.408 0.129 9 0 "[ . 1 . 2]" 1
116 1 33 ARG H 1 34 THR H 4.700 3.000 6.400 4.560 4.452 4.617 . 0 0 "[ . 1 . 2]" 1
117 1 32 GLY HA3 1 33 ARG H 3.800 2.500 5.100 3.367 3.265 3.436 . 0 0 "[ . 1 . 2]" 1
118 1 29 ASN H 1 34 THR H 4.500 2.900 6.100 4.974 4.755 5.263 . 0 0 "[ . 1 . 2]" 1
119 1 33 ARG HA 1 34 THR H 2.000 . 2.700 2.291 2.205 2.391 . 0 0 "[ . 1 . 2]" 1
120 1 33 ARG HG3 1 34 THR H 3.100 . 4.200 4.266 3.981 4.374 0.174 19 0 "[ . 1 . 2]" 1
121 1 33 ARG HG2 1 34 THR H 4.500 2.900 6.100 4.032 3.411 5.129 . 0 0 "[ . 1 . 2]" 1
122 1 34 THR H 1 34 THR HB 3.000 . 4.000 3.612 2.922 3.988 . 0 0 "[ . 1 . 2]" 1
123 1 34 THR H 1 34 THR MG 3.300 2.100 4.500 3.017 2.249 4.031 . 0 0 "[ . 1 . 2]" 1
124 1 34 THR H 1 35 GLU H 4.500 3.200 6.100 4.046 3.907 4.353 . 0 0 "[ . 1 . 2]" 1
125 1 34 THR HA 1 35 GLU H 2.000 . 2.700 2.182 2.144 2.269 . 0 0 "[ . 1 . 2]" 1
126 1 34 THR MG 1 35 GLU H 3.900 2.500 5.300 3.596 2.678 4.208 . 0 0 "[ . 1 . 2]" 1
127 1 35 GLU H 1 35 GLU HA 4.200 2.700 5.700 3.008 3.002 3.012 . 0 0 "[ . 1 . 2]" 1
128 1 35 GLU HB3 1 36 THR H 4.900 3.200 6.600 3.358 3.034 4.010 0.166 15 0 "[ . 1 . 2]" 1
129 1 35 GLU HB2 1 36 THR H 4.300 2.800 5.800 4.005 3.631 4.291 . 0 0 "[ . 1 . 2]" 1
130 1 35 GLU HA 1 36 THR H 2.500 . 3.400 2.273 2.181 2.314 . 0 0 "[ . 1 . 2]" 1
131 1 36 THR H 1 36 THR HB 3.600 2.400 4.800 3.376 2.612 3.873 . 0 0 "[ . 1 . 2]" 1
132 1 36 THR H 1 36 THR MG 4.000 2.600 5.400 3.120 2.581 3.880 0.019 12 0 "[ . 1 . 2]" 1
133 1 25 LYS H 1 37 THR H 4.800 3.100 6.500 3.181 2.992 3.455 0.108 17 0 "[ . 1 . 2]" 1
134 1 36 THR HB 1 37 THR H 4.700 3.100 6.300 3.942 3.481 4.397 . 0 0 "[ . 1 . 2]" 1
135 1 37 THR H 1 37 THR MG 3.800 2.500 5.100 3.431 2.446 3.866 0.054 1 0 "[ . 1 . 2]" 1
136 1 24 THR H 1 38 LYS H 5.400 3.500 7.300 7.476 7.374 7.570 0.270 20 0 "[ . 1 . 2]" 1
137 1 36 THR H 1 38 LYS H 3.800 2.500 5.100 6.035 5.898 6.103 1.003 10 20 [*********+******-***] 1
138 1 37 THR HB 1 38 LYS H 5.100 3.300 6.900 4.056 3.646 4.462 . 0 0 "[ . 1 . 2]" 1
139 1 37 THR MG 1 38 LYS H 3.300 2.100 4.500 3.479 2.997 4.284 . 0 0 "[ . 1 . 2]" 1
140 1 38 LYS H 1 39 GLU HA 3.400 2.200 4.600 4.926 4.332 5.590 0.990 15 8 "[ * .- **1 + ** *]" 1
141 1 39 GLU HA 1 40 VAL H 3.800 2.500 5.100 2.403 2.255 2.779 0.245 16 0 "[ . 1 . 2]" 1
142 1 17 ARG HA 1 41 VAL H 5.100 3.300 6.900 6.065 4.938 6.961 0.061 2 0 "[ . 1 . 2]" 1
143 1 22 VAL H 1 41 VAL H 4.800 3.100 6.500 3.635 3.561 3.714 . 0 0 "[ . 1 . 2]" 1
144 1 40 VAL HA 1 41 VAL H 3.400 2.200 4.600 2.156 2.128 2.217 0.072 4 0 "[ . 1 . 2]" 1
145 1 40 VAL QG 1 41 VAL H 3.300 2.100 4.500 2.427 2.003 2.880 0.097 19 0 "[ . 1 . 2]" 1
146 1 21 LYS H 1 42 LYS H 5.100 3.300 6.900 5.166 4.836 5.588 . 0 0 "[ . 1 . 2]" 1
147 1 41 VAL HA 1 42 LYS H 2.600 . 3.500 2.213 2.171 2.251 . 0 0 "[ . 1 . 2]" 1
148 1 41 VAL HB 1 42 LYS H 4.100 2.700 5.500 4.213 3.697 4.569 . 0 0 "[ . 1 . 2]" 1
149 1 41 VAL QG 1 42 LYS H 3.800 2.500 5.100 3.235 2.570 3.717 . 0 0 "[ . 1 . 2]" 1
150 1 41 VAL H 1 42 LYS H 5.500 3.600 7.400 4.042 3.944 4.446 . 0 0 "[ . 1 . 2]" 1
151 1 42 LYS H 1 42 LYS QB 3.400 2.200 4.600 2.422 2.241 2.679 . 0 0 "[ . 1 . 2]" 1
152 1 42 LYS H 1 42 LYS QG 4.500 2.900 6.100 2.899 2.754 3.238 0.146 8 0 "[ . 1 . 2]" 1
153 1 20 SER HA 1 43 SER H 2.500 . 3.400 3.253 2.784 3.452 0.052 12 0 "[ . 1 . 2]" 1
154 1 42 LYS QB 1 43 SER H 4.100 2.700 5.500 3.208 2.632 3.521 0.068 15 0 "[ . 1 . 2]" 1
155 1 42 LYS QG 1 43 SER H 5.000 3.300 6.700 3.955 3.204 4.476 0.096 8 0 "[ . 1 . 2]" 1
156 1 43 SER H 1 43 SER QB 3.300 2.200 4.400 2.371 2.150 3.165 0.050 18 0 "[ . 1 . 2]" 1
157 1 43 SER QB 1 44 GLU H 4.500 2.900 6.100 3.189 2.563 4.023 0.337 12 0 "[ . 1 . 2]" 1
158 1 43 SER H 1 44 GLU H 5.200 3.400 7.000 4.381 3.435 4.709 . 0 0 "[ . 1 . 2]" 1
159 1 44 GLU H 1 44 GLU HA 3.800 2.500 5.100 2.866 2.362 3.009 0.138 17 0 "[ . 1 . 2]" 1
160 1 44 GLU H 1 44 GLU HB3 4.900 3.200 6.600 3.534 3.069 3.950 0.131 10 0 "[ . 1 . 2]" 1
161 1 44 GLU H 1 44 GLU HB2 3.700 2.400 5.000 2.768 2.262 4.026 0.138 20 0 "[ . 1 . 2]" 1
162 1 44 GLU H 1 44 GLU QG 4.000 2.600 5.400 3.352 2.561 4.430 0.039 6 0 "[ . 1 . 2]" 1
163 1 44 GLU HA 1 45 ASP H 3.400 2.200 4.600 2.862 2.214 3.601 . 0 0 "[ . 1 . 2]" 1
164 1 44 GLU HB3 1 45 ASP H 4.700 3.100 6.300 3.746 2.943 4.667 0.157 14 0 "[ . 1 . 2]" 1
165 1 44 GLU H 1 45 ASP H 3.900 2.500 5.300 3.386 2.433 4.698 0.067 10 0 "[ . 1 . 2]" 1
166 1 45 ASP H 1 45 ASP HA 3.500 2.300 4.700 2.674 2.330 2.999 . 0 0 "[ . 1 . 2]" 1
167 1 45 ASP H 1 45 ASP HB3 3.800 2.500 5.100 3.490 2.522 4.063 . 0 0 "[ . 1 . 2]" 1
168 1 45 ASP H 1 45 ASP HB2 3.700 2.400 5.000 3.280 2.657 4.068 . 0 0 "[ . 1 . 2]" 1
169 1 45 ASP H 1 46 GLY H 3.900 2.500 5.300 3.675 2.410 4.546 0.090 13 0 "[ . 1 . 2]" 1
170 1 45 ASP HA 1 46 GLY H 3.100 . 4.200 2.594 2.187 3.595 . 0 0 "[ . 1 . 2]" 1
171 1 45 ASP HB3 1 46 GLY H 4.900 3.200 6.600 3.897 3.088 4.632 0.112 14 0 "[ . 1 . 2]" 1
172 1 46 GLY HA3 1 47 SER H 3.600 2.300 4.900 2.722 2.235 3.554 0.065 14 0 "[ . 1 . 2]" 1
173 1 46 GLY HA2 1 47 SER H 2.800 . 3.800 2.423 2.058 3.157 . 0 0 "[ . 1 . 2]" 1
174 1 47 SER H 1 47 SER HA 3.400 2.200 4.600 2.835 2.343 3.006 . 0 0 "[ . 1 . 2]" 1
175 1 47 SER HA 1 48 ASP H 3.200 2.100 4.300 2.944 2.189 3.582 . 0 0 "[ . 1 . 2]" 1
176 1 47 SER QB 1 48 ASP H 3.700 2.400 5.000 3.240 2.311 3.972 0.089 4 0 "[ . 1 . 2]" 1
177 1 47 SER H 1 48 ASP H 3.500 2.300 4.700 3.291 2.218 4.707 0.082 10 0 "[ . 1 . 2]" 1
178 1 48 ASP H 1 49 CYS HA 3.500 2.300 4.700 4.667 4.280 4.969 0.269 18 0 "[ . 1 . 2]" 1
179 1 47 SER H 1 49 CYS H 3.400 2.200 4.600 4.448 3.532 4.772 0.172 6 0 "[ . 1 . 2]" 1
180 1 48 ASP QB 1 49 CYS H 4.800 3.100 6.500 3.670 2.871 4.055 0.229 18 0 "[ . 1 . 2]" 1
181 1 49 CYS H 1 49 CYS HA 3.700 2.400 5.000 2.983 2.885 3.007 . 0 0 "[ . 1 . 2]" 1
182 1 49 CYS H 1 49 CYS QB 2.900 . 3.900 2.621 2.220 3.243 . 0 0 "[ . 1 . 2]" 1
183 1 47 SER H 1 50 GLY H 4.500 2.900 6.100 5.007 2.821 6.362 0.262 10 0 "[ . 1 . 2]" 1
184 1 50 GLY H 1 50 GLY QA 3.600 2.400 4.800 2.273 2.241 2.337 0.159 4 0 "[ . 1 . 2]" 1
185 1 49 CYS QB 1 50 GLY H 5.000 3.300 6.700 3.265 2.908 3.649 0.392 4 0 "[ . 1 . 2]" 1
186 1 50 GLY H 1 51 ASP H 4.400 2.900 5.900 3.208 2.794 4.682 0.106 14 0 "[ . 1 . 2]" 1
187 1 50 GLY HA3 1 51 ASP H 4.100 2.700 5.500 3.075 2.429 3.588 0.271 16 0 "[ . 1 . 2]" 1
188 1 50 GLY HA2 1 51 ASP H 3.000 . 4.000 3.201 2.461 3.626 . 0 0 "[ . 1 . 2]" 1
189 1 51 ASP H 1 51 ASP QB 2.800 . 3.800 2.811 2.332 3.488 . 0 0 "[ . 1 . 2]" 1
190 1 51 ASP H 1 52 ALA MB 5.000 3.300 6.700 4.590 3.351 5.663 . 0 0 "[ . 1 . 2]" 1
191 1 19 CYS H 1 51 ASP H 4.200 2.700 5.700 3.206 2.793 4.679 . 0 0 "[ . 1 . 2]" 1
192 1 51 ASP HA 1 52 ALA H 2.700 . 3.600 3.383 2.517 3.603 0.003 12 0 "[ . 1 . 2]" 1
193 1 52 ALA H 1 52 ALA HA 3.500 2.300 4.700 2.847 2.350 3.004 . 0 0 "[ . 1 . 2]" 1
194 1 52 ALA H 1 52 ALA MB 2.600 . 3.500 2.781 2.319 3.082 . 0 0 "[ . 1 . 2]" 1
195 1 52 ALA H 1 53 ASP HA 3.400 2.200 4.600 4.403 3.913 4.788 0.188 7 0 "[ . 1 . 2]" 1
196 1 52 ALA H 1 53 ASP QB 3.900 2.500 5.300 4.669 3.536 5.483 0.183 18 0 "[ . 1 . 2]" 1
197 1 49 CYS H 1 53 ASP H 3.600 2.300 4.900 4.751 3.665 5.071 0.171 20 0 "[ . 1 . 2]" 1
198 1 52 ALA MB 1 53 ASP H 3.400 2.200 4.600 2.748 2.047 3.715 0.153 16 0 "[ . 1 . 2]" 1
199 1 52 ALA H 1 53 ASP H 3.200 2.100 4.300 2.737 1.981 4.367 0.119 6 0 "[ . 1 . 2]" 1
200 1 53 ASP H 1 53 ASP HA 2.700 . 3.700 2.718 2.330 2.952 . 0 0 "[ . 1 . 2]" 1
201 1 53 ASP H 1 53 ASP QB 4.800 3.100 6.500 3.122 2.783 3.577 0.317 6 0 "[ . 1 . 2]" 1
202 1 53 ASP H 1 73 ASP HA 3.000 . 4.000 4.017 3.596 4.200 0.200 2 0 "[ . 1 . 2]" 1
203 1 19 CYS H 1 54 PHE H 4.500 2.900 6.100 6.135 5.444 6.387 0.287 18 0 "[ . 1 . 2]" 1
204 1 18 SER H 1 54 PHE H 3.600 2.300 4.900 4.866 4.097 5.148 0.248 4 0 "[ . 1 . 2]" 1
205 1 54 PHE HA 1 55 ASP H 2.900 . 3.900 2.737 2.179 3.528 . 0 0 "[ . 1 . 2]" 1
206 1 53 ASP H 1 55 ASP H 4.300 2.800 5.800 4.196 2.839 4.635 . 0 0 "[ . 1 . 2]" 1
207 1 55 ASP H 1 55 ASP QB 4.600 3.000 6.200 3.039 2.873 3.462 0.127 7 0 "[ . 1 . 2]" 1
208 1 55 ASP H 1 72 ARG QB 3.100 . 4.200 3.773 2.507 4.295 0.095 18 0 "[ . 1 . 2]" 1
209 1 55 ASP H 1 72 ARG QG 3.600 2.300 4.900 4.481 2.608 4.983 0.083 2 0 "[ . 1 . 2]" 1
210 1 55 ASP HA 1 56 TRP H 3.300 2.100 4.500 2.344 2.169 2.826 . 0 0 "[ . 1 . 2]" 1
211 1 55 ASP QB 1 56 TRP H 5.200 3.400 7.000 3.478 3.243 4.055 0.157 1 0 "[ . 1 . 2]" 1
212 1 56 TRP H 1 56 TRP QB 3.100 . 4.200 2.631 2.205 3.265 . 0 0 "[ . 1 . 2]" 1
213 1 56 TRP H 1 71 HIS H 4.000 2.600 5.400 4.541 3.007 5.426 0.026 9 0 "[ . 1 . 2]" 1
214 1 56 TRP HA 1 57 HIS H 2.600 . 3.500 3.283 2.170 3.576 0.076 1 0 "[ . 1 . 2]" 1
215 1 57 HIS H 1 57 HIS QB 4.100 2.700 5.500 2.907 2.348 3.420 0.352 11 0 "[ . 1 . 2]" 1
216 1 57 HIS H 1 66 LEU QB 3.500 2.300 4.700 4.513 2.681 4.831 0.131 18 0 "[ . 1 . 2]" 1
217 1 57 HIS H 1 66 LEU HG 3.500 2.300 4.700 4.668 3.662 4.922 0.222 14 0 "[ . 1 . 2]" 1
218 1 22 VAL H 1 57 HIS H 4.300 2.800 5.800 5.839 5.381 6.051 0.251 20 0 "[ . 1 . 2]" 1
219 1 57 HIS HA 1 58 HIS H 2.200 . 3.000 2.485 2.150 3.471 0.471 18 0 "[ . 1 . 2]" 1
220 1 58 HIS H 1 58 HIS QB 4.500 2.900 6.100 2.969 2.742 3.422 0.158 14 0 "[ . 1 . 2]" 1
221 1 58 HIS H 1 66 LEU QB 2.900 . 3.900 3.402 2.135 4.031 0.131 14 0 "[ . 1 . 2]" 1
222 1 58 HIS HA 1 59 THR H 3.400 2.200 4.600 2.657 2.197 3.576 0.003 14 0 "[ . 1 . 2]" 1
223 1 59 THR H 1 59 THR MG 5.000 3.200 6.800 3.764 3.175 4.056 0.025 10 0 "[ . 1 . 2]" 1
224 1 59 THR H 1 60 PHE HB3 5.600 3.700 7.500 6.467 4.606 7.525 0.025 14 0 "[ . 1 . 2]" 1
225 1 59 THR H 1 60 PHE H 3.900 2.500 5.300 3.724 2.424 4.507 0.076 18 0 "[ . 1 . 2]" 1
226 1 59 THR HA 1 60 PHE H 2.900 . 3.900 2.515 2.155 3.627 . 0 0 "[ . 1 . 2]" 1
227 1 59 THR HB 1 60 PHE H 4.000 2.600 5.400 3.739 2.467 4.466 0.133 18 0 "[ . 1 . 2]" 1
228 1 59 THR MG 1 60 PHE H 4.000 2.600 5.400 3.281 2.464 4.218 0.136 4 0 "[ . 1 . 2]" 1
229 1 60 PHE H 1 60 PHE HA 4.300 2.800 5.800 2.926 2.828 2.984 . 0 0 "[ . 1 . 2]" 1
230 1 60 PHE H 1 60 PHE HB3 4.500 2.900 6.100 3.477 3.036 3.656 . 0 0 "[ . 1 . 2]" 1
231 1 60 PHE H 1 60 PHE HB2 3.500 2.300 4.700 2.629 2.211 3.586 0.089 9 0 "[ . 1 . 2]" 1
232 1 60 PHE H 1 63 ARG H 5.300 3.400 7.200 5.942 4.440 7.341 0.141 13 0 "[ . 1 . 2]" 1
233 1 62 SER HA 1 63 ARG H 2.700 . 3.600 3.146 2.189 3.604 0.004 10 0 "[ . 1 . 2]" 1
234 1 62 SER QB 1 63 ARG H 4.000 2.600 5.400 3.294 2.534 4.077 0.066 5 0 "[ . 1 . 2]" 1
235 1 63 ARG H 1 63 ARG HB3 4.200 2.700 5.700 3.334 2.575 4.022 0.125 11 0 "[ . 1 . 2]" 1
236 1 63 ARG H 1 63 ARG HB2 3.700 2.400 5.000 3.123 2.393 4.023 0.007 2 0 "[ . 1 . 2]" 1
237 1 63 ARG H 1 63 ARG QG 4.000 2.600 5.400 3.697 2.353 4.371 0.247 11 0 "[ . 1 . 2]" 1
238 1 62 SER H 1 64 GLY H 4.900 3.200 6.600 5.457 3.089 6.727 0.127 11 0 "[ . 1 . 2]" 1
239 1 63 ARG HA 1 64 GLY H 2.900 . 3.900 2.541 2.185 3.546 . 0 0 "[ . 1 . 2]" 1
240 1 63 ARG QG 1 64 GLY H 4.700 3.000 6.400 3.934 2.978 4.911 0.022 11 0 "[ . 1 . 2]" 1
241 1 64 GLY H 1 64 GLY QA 2.400 . 3.200 2.351 2.232 2.530 . 0 0 "[ . 1 . 2]" 1
242 1 63 ARG HB3 1 64 GLY H 5.100 3.300 6.900 4.023 3.184 4.672 0.116 12 0 "[ . 1 . 2]" 1
243 1 64 GLY QA 1 65 ASN H 2.400 . 3.200 2.348 2.176 2.751 . 0 0 "[ . 1 . 2]" 1
244 1 65 ASN H 1 65 ASN HA 3.300 2.200 4.400 2.819 2.343 2.971 . 0 0 "[ . 1 . 2]" 1
245 1 65 ASN H 1 65 ASN QB 3.100 . 4.200 2.810 2.277 3.361 . 0 0 "[ . 1 . 2]" 1
246 1 65 ASN HA 1 66 LEU H 2.700 . 3.600 2.678 2.214 3.594 . 0 0 "[ . 1 . 2]" 1
247 1 65 ASN QB 1 66 LEU H 3.900 2.500 5.300 3.327 2.412 4.053 0.088 3 0 "[ . 1 . 2]" 1
248 1 66 LEU H 1 66 LEU HA 3.400 2.200 4.600 2.862 2.344 2.992 . 0 0 "[ . 1 . 2]" 1
249 1 66 LEU H 1 66 LEU QB 2.500 . 3.400 2.645 2.121 3.353 . 0 0 "[ . 1 . 2]" 1
250 1 66 LEU H 1 66 LEU QD 4.500 2.900 6.100 3.568 2.676 4.123 0.224 3 0 "[ . 1 . 2]" 1
251 1 65 ASN H 1 67 ASP H 3.200 2.100 4.300 3.041 2.055 4.392 0.092 3 0 "[ . 1 . 2]" 1
252 1 57 HIS H 1 69 PHE H 2.800 . 3.800 3.832 2.862 4.241 0.441 16 0 "[ . 1 . 2]" 1
253 1 70 PHE H 1 71 HIS H 3.800 2.500 5.100 3.735 2.491 4.682 0.009 9 0 "[ . 1 . 2]" 1
254 1 71 HIS HA 1 72 ARG H 3.700 2.400 5.000 2.928 2.341 3.580 0.059 15 0 "[ . 1 . 2]" 1
255 1 72 ARG HA 1 73 ASP H 2.300 . 3.100 2.329 2.174 2.648 . 0 0 "[ . 1 . 2]" 1
256 1 72 ARG QB 1 73 ASP H 3.900 2.500 5.300 3.467 2.436 4.043 0.064 7 0 "[ . 1 . 2]" 1
257 1 72 ARG QG 1 73 ASP H 4.400 2.900 5.900 3.855 2.862 4.777 0.038 11 0 "[ . 1 . 2]" 1
258 1 73 ASP H 1 73 ASP HA 3.000 . 4.000 2.766 2.337 3.011 . 0 0 "[ . 1 . 2]" 1
259 1 73 ASP H 1 73 ASP QB 3.300 2.100 4.500 2.921 2.263 3.462 . 0 0 "[ . 1 . 2]" 1
260 1 73 ASP H 1 74 LYS H 3.500 2.300 4.700 4.148 2.345 4.693 . 0 0 "[ . 1 . 2]" 1
261 1 73 ASP HA 1 74 LYS H 2.200 . 3.000 2.430 2.195 2.849 . 0 0 "[ . 1 . 2]" 1
262 1 73 ASP QB 1 74 LYS H 3.800 2.500 5.100 3.245 2.326 3.979 0.174 17 0 "[ . 1 . 2]" 1
263 1 74 LYS H 1 74 LYS HA 3.000 . 4.100 2.890 2.338 3.004 . 0 0 "[ . 1 . 2]" 1
264 1 74 LYS H 1 74 LYS QB 2.500 . 3.400 2.691 2.264 3.425 0.025 16 0 "[ . 1 . 2]" 1
265 1 74 LYS H 1 74 LYS QG 3.100 . 4.200 3.071 1.893 4.214 0.107 3 0 "[ . 1 . 2]" 1
266 1 72 ARG H 1 72 ARG QD 4.600 3.000 6.200 4.427 3.606 5.243 . 0 0 "[ . 1 . 2]" 1
267 1 55 ASP HA 1 71 HIS H 3.600 2.300 4.900 3.706 2.264 4.920 0.036 1 0 "[ . 1 . 2]" 1
268 1 56 TRP H 1 70 PHE HA 4.300 2.800 5.800 4.561 2.785 5.997 0.197 13 0 "[ . 1 . 2]" 1
269 1 70 PHE HA 1 71 HIS H 2.900 . 3.900 2.730 2.172 3.590 . 0 0 "[ . 1 . 2]" 1
270 1 69 PHE HA 1 70 PHE H 3.200 2.100 4.300 2.422 2.132 2.821 . 0 0 "[ . 1 . 2]" 1
271 1 68 ASP HA 1 69 PHE H 1.800 . 2.500 2.462 2.098 2.811 0.311 18 0 "[ . 1 . 2]" 1
272 1 69 PHE H 1 69 PHE QB 3.200 2.100 4.300 3.019 2.323 3.517 . 0 0 "[ . 1 . 2]" 1
273 1 68 ASP QB 1 69 PHE H 1.900 . 2.600 2.267 1.696 2.828 0.228 14 0 "[ . 1 . 2]" 1
274 1 57 HIS HA 1 69 PHE H 2.800 . 3.800 3.739 3.017 4.043 0.243 5 0 "[ . 1 . 2]" 1
275 1 59 THR H 1 67 ASP H 3.500 2.300 4.700 3.756 2.312 4.683 . 0 0 "[ . 1 . 2]" 1
276 1 66 LEU QD 1 67 ASP H 4.700 3.100 6.300 3.613 2.915 4.404 0.185 3 0 "[ . 1 . 2]" 1
277 1 66 LEU QB 1 67 ASP H 3.500 2.300 4.700 3.537 2.272 4.084 0.028 18 0 "[ . 1 . 2]" 1
278 1 67 ASP H 1 67 ASP QB 2.500 . 3.400 2.681 2.272 3.281 . 0 0 "[ . 1 . 2]" 1
279 1 59 THR HA 1 67 ASP H 2.900 . 3.900 2.811 2.175 3.596 . 0 0 "[ . 1 . 2]" 1
280 1 56 TRP HA 1 67 ASP H 3.000 . 4.000 2.675 2.337 2.999 . 0 0 "[ . 1 . 2]" 1
281 1 52 ALA HA 1 54 PHE H 3.600 2.300 4.900 2.573 2.213 3.538 0.087 2 0 "[ . 1 . 2]" 1
282 1 36 THR HB 1 38 LYS H 4.200 2.700 5.700 5.159 4.860 5.418 . 0 0 "[ . 1 . 2]" 1
283 1 22 VAL H 1 41 VAL H 5.300 3.400 7.200 4.932 4.513 5.322 . 0 0 "[ . 1 . 2]" 1
284 1 21 LYS QB 1 22 VAL H 5.300 3.400 7.200 3.508 3.319 3.811 0.081 15 0 "[ . 1 . 2]" 1
285 1 62 SER H 1 62 SER HA 2.300 . 3.100 2.645 2.319 2.993 . 0 0 "[ . 1 . 2]" 1
286 1 62 SER H 1 62 SER QB 2.800 . 3.800 2.817 2.166 3.560 . 0 0 "[ . 1 . 2]" 1
287 1 56 TRP H 1 69 PHE H 4.600 3.000 6.200 4.368 3.484 5.516 . 0 0 "[ . 1 . 2]" 1
288 1 61 PRO QB 1 62 SER H 4.000 2.600 5.400 3.026 2.564 3.998 0.036 16 0 "[ . 1 . 2]" 1
289 1 24 THR H 1 37 THR H 5.400 3.500 7.300 7.309 7.195 7.453 0.153 11 0 "[ . 1 . 2]" 1
290 1 28 THR H 1 62 SER H 4.900 3.200 6.600 6.571 5.938 6.677 0.077 5 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 22
_Distance_constraint_stats_list.Viol_count 73
_Distance_constraint_stats_list.Viol_total 63.001
_Distance_constraint_stats_list.Viol_max 0.120
_Distance_constraint_stats_list.Viol_rms 0.0202
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0072
_Distance_constraint_stats_list.Viol_average_violations_only 0.0432
_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 21 LYS 0.375 0.080 8 0 "[ . 1 . 2]"
1 23 ILE 0.552 0.064 18 0 "[ . 1 . 2]"
1 25 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 VAL 0.378 0.069 17 0 "[ . 1 . 2]"
1 29 ASN 1.845 0.120 7 0 "[ . 1 . 2]"
1 32 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 ARG 1.845 0.120 7 0 "[ . 1 . 2]"
1 35 GLU 0.378 0.069 17 0 "[ . 1 . 2]"
1 37 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 GLU 0.552 0.064 18 0 "[ . 1 . 2]"
1 41 VAL 0.375 0.080 8 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 27 VAL H 1 35 GLU O 1.900 . 2.500 2.256 1.958 2.419 . 0 0 "[ . 1 . 2]" 2
2 1 27 VAL N 1 35 GLU O 2.800 2.400 3.400 3.155 2.910 3.321 . 0 0 "[ . 1 . 2]" 2
3 1 25 LYS O 1 37 THR H 1.900 . 2.500 1.947 1.502 2.187 . 0 0 "[ . 1 . 2]" 2
4 1 25 LYS O 1 37 THR N 2.800 2.400 3.400 2.883 2.458 3.151 . 0 0 "[ . 1 . 2]" 2
5 1 25 LYS H 1 37 THR O 1.900 . 2.500 1.916 1.584 2.212 . 0 0 "[ . 1 . 2]" 2
6 1 25 LYS N 1 37 THR O 2.800 2.400 3.400 2.791 2.470 3.136 . 0 0 "[ . 1 . 2]" 2
7 1 29 ASN O 1 32 GLY H 1.900 . 2.500 1.955 1.635 2.283 . 0 0 "[ . 1 . 2]" 2
8 1 29 ASN O 1 32 GLY N 2.800 2.400 3.400 2.830 2.615 3.063 . 0 0 "[ . 1 . 2]" 2
9 1 21 LYS O 1 41 VAL H 1.900 . 2.500 2.206 1.915 2.460 . 0 0 "[ . 1 . 2]" 2
10 1 21 LYS O 1 41 VAL N 2.800 2.400 3.400 3.090 2.745 3.300 . 0 0 "[ . 1 . 2]" 2
11 1 21 LYS H 1 41 VAL O 1.900 . 2.500 2.372 2.083 2.569 0.069 17 0 "[ . 1 . 2]" 2
12 1 21 LYS N 1 41 VAL O 2.800 2.400 3.400 3.278 2.896 3.480 0.080 8 0 "[ . 1 . 2]" 2
13 1 23 ILE O 1 39 GLU H 1.900 . 2.500 2.419 1.985 2.564 0.064 18 0 "[ . 1 . 2]" 2
14 1 23 ILE O 1 39 GLU N 2.800 2.400 3.400 2.889 2.444 3.184 . 0 0 "[ . 1 . 2]" 2
15 1 23 ILE H 1 39 GLU O 1.900 . 2.500 2.278 2.020 2.506 0.006 16 0 "[ . 1 . 2]" 2
16 1 23 ILE N 1 39 GLU O 2.800 2.400 3.400 3.138 2.722 3.448 0.048 16 0 "[ . 1 . 2]" 2
17 1 27 VAL O 1 35 GLU H 1.900 . 2.500 2.424 2.072 2.548 0.048 5 0 "[ . 1 . 2]" 2
18 1 27 VAL O 1 35 GLU N 2.800 2.400 3.400 3.347 3.034 3.469 0.069 17 0 "[ . 1 . 2]" 2
19 1 29 ASN H 1 33 ARG O 1.900 . 2.500 2.272 1.857 2.509 0.009 20 0 "[ . 1 . 2]" 2
20 1 29 ASN N 1 33 ARG O 2.800 2.400 3.400 3.146 2.815 3.387 . 0 0 "[ . 1 . 2]" 2
21 1 29 ASN O 1 33 ARG H 1.900 . 2.500 2.577 2.530 2.620 0.120 7 0 "[ . 1 . 2]" 2
22 1 29 ASN O 1 33 ARG N 2.800 2.400 3.400 3.358 3.227 3.492 0.092 7 0 "[ . 1 . 2]" 2
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