NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
482921 |
1tk7   |
6262 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1tk7
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 350
_Distance_constraint_stats_list.Viol_count 315
_Distance_constraint_stats_list.Viol_total 520.982
_Distance_constraint_stats_list.Viol_max 4.367
_Distance_constraint_stats_list.Viol_rms 0.2326
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0304
_Distance_constraint_stats_list.Viol_average_violations_only 0.2363
_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 3 PRO 0.082 0.082 2 0 "[ . ]"
1 4 GLU 0.000 0.000 . 0 "[ . ]"
1 5 PHE 0.082 0.082 2 0 "[ . ]"
1 6 HIS 0.000 0.000 . 0 "[ . ]"
1 7 MET 0.415 0.175 5 0 "[ . ]"
1 8 ASP 0.453 0.175 5 0 "[ . ]"
1 9 ALA 0.034 0.034 4 0 "[ . ]"
1 10 LEU 2.266 0.700 1 2 "[+- . ]"
1 11 GLY 0.652 0.334 4 0 "[ . ]"
1 12 PRO 0.000 0.000 . 0 "[ . ]"
1 13 LEU 1.526 0.908 7 1 "[ . +]"
1 14 PRO 2.532 0.908 7 3 "[ *- +]"
1 15 ASP 1.880 0.593 4 2 "[ +- ]"
1 16 GLY 0.889 0.258 6 0 "[ . ]"
1 17 TRP 1.930 0.913 7 1 "[ . +]"
1 18 GLU 2.751 0.604 1 1 "[+ . ]"
1 19 LYS 0.077 0.077 6 0 "[ . ]"
1 20 LYS 0.220 0.143 7 0 "[ . ]"
1 21 ILE 0.162 0.126 5 0 "[ . ]"
1 22 GLN 0.953 0.182 2 0 "[ . ]"
1 23 SER 0.000 0.000 . 0 "[ . ]"
1 24 ASP 0.691 0.287 7 0 "[ . ]"
1 25 ASN 0.691 0.287 7 0 "[ . ]"
1 26 ARG 0.568 0.375 1 0 "[ . ]"
1 27 VAL 1.105 0.182 2 0 "[ . ]"
1 28 TYR 0.162 0.126 5 0 "[ . ]"
1 29 PHE 2.743 0.913 7 1 "[ . +]"
1 30 VAL 0.820 0.312 7 0 "[ . ]"
1 31 ASN 0.437 0.251 1 0 "[ . ]"
1 32 HIS 1.913 0.533 1 2 "[+ - . ]"
1 33 LYS 0.264 0.258 6 0 "[ . ]"
1 34 ASN 0.130 0.049 1 0 "[ . ]"
1 35 ARG 0.130 0.049 1 0 "[ . ]"
1 36 THR 0.605 0.254 6 0 "[ . ]"
1 37 THR 0.078 0.064 2 0 "[ . ]"
1 38 GLN 0.483 0.312 7 0 "[ . ]"
1 39 TRP 1.205 0.235 4 0 "[ . ]"
1 40 GLU 0.633 0.158 2 0 "[ . ]"
1 41 ASP 2.308 0.580 2 2 "[ + . -]"
1 42 PRO 6.030 2.175 5 3 "[- *+ ]"
1 43 ARG 1.875 0.358 4 0 "[ . ]"
1 44 THR 0.395 0.178 5 0 "[ . ]"
1 45 GLN 3.056 0.712 7 1 "[ . +]"
1 46 GLY 0.720 0.257 6 0 "[ . ]"
1 47 GLN 0.176 0.143 7 0 "[ . ]"
1 48 GLU 1.181 0.712 7 1 "[ . +]"
1 49 VAL 2.243 0.988 2 1 "[ + . ]"
1 50 SER 0.602 0.304 2 0 "[ . ]"
1 51 LEU 0.715 0.208 2 0 "[ . ]"
1 52 ILE 3.706 0.988 2 2 "[-+ . ]"
1 53 ASN 0.588 0.222 6 0 "[ . ]"
1 54 GLU 2.442 0.863 1 1 "[+ . ]"
1 55 GLY 0.825 0.351 3 0 "[ . ]"
1 56 PRO 0.000 0.000 . 0 "[ . ]"
1 57 LEU 2.878 0.925 1 2 "[+ -. ]"
1 59 PRO 0.864 0.322 1 0 "[ . ]"
1 60 GLY 0.731 0.705 1 1 "[+ . ]"
1 61 TRP 6.083 2.175 5 2 "[ -+ ]"
1 62 GLU 0.289 0.086 2 0 "[ . ]"
1 63 ILE 28.058 4.367 4 7 [***+**-]
1 64 ARG 0.306 0.112 6 0 "[ . ]"
1 65 TYR 0.107 0.107 4 0 "[ . ]"
1 66 THR 0.911 0.128 2 0 "[ . ]"
1 67 ALA 0.421 0.207 4 0 "[ . ]"
1 68 ALA 0.275 0.179 4 0 "[ . ]"
1 69 GLY 0.710 0.207 4 0 "[ . ]"
1 70 GLU 28.087 4.367 4 7 [***+**-]
1 71 ARG 0.477 0.128 2 0 "[ . ]"
1 72 PHE 0.928 0.113 5 0 "[ . ]"
1 73 PHE 0.849 0.176 6 0 "[ . ]"
1 74 VAL 0.228 0.086 2 0 "[ . ]"
1 75 ASP 0.321 0.079 3 0 "[ . ]"
1 76 HIS 3.210 0.705 1 1 "[+ . ]"
1 77 ASN 0.940 0.195 4 0 "[ . ]"
1 78 THR 0.021 0.013 7 0 "[ . ]"
1 79 ARG 0.819 0.692 1 1 "[+ . ]"
1 80 ARG 1.369 0.692 1 1 "[+ . ]"
1 81 THR 0.347 0.215 7 0 "[ . ]"
1 82 THR 0.039 0.020 7 0 "[ . ]"
1 83 PHE 0.519 0.105 2 0 "[ . ]"
1 84 GLU 0.256 0.176 6 0 "[ . ]"
1 85 ASP 0.047 0.047 1 0 "[ . ]"
1 86 PRO 0.000 0.000 . 0 "[ . ]"
1 87 ARG 2.337 0.925 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 17 TRP H 1 17 TRP HE1 6.000 . 6.000 5.361 4.870 6.300 0.300 7 0 "[ . ]" 1
2 1 61 TRP H 1 61 TRP HE1 6.000 . 6.000 5.308 5.065 5.506 . 0 0 "[ . ]" 1
3 1 17 TRP HE1 1 29 PHE QD 6.000 . 6.000 6.089 5.480 6.913 0.913 7 1 "[ . +]" 1
4 1 17 TRP HE1 1 42 PRO HB2 6.000 . 6.000 4.277 3.354 5.570 . 0 0 "[ . ]" 1
5 1 17 TRP HE1 1 42 PRO HG2 3.700 . 5.400 4.033 3.885 4.312 . 0 0 "[ . ]" 1
6 1 17 TRP HE1 1 42 PRO QD 5.400 . 6.000 5.567 5.142 5.712 . 0 0 "[ . ]" 1
7 1 84 GLU HG3 1 85 ASP H 3.500 . 5.100 3.617 1.853 4.970 0.047 1 0 "[ . ]" 1
8 1 19 LYS H 1 19 LYS HA 2.800 . 3.800 2.931 2.908 2.944 . 0 0 "[ . ]" 1
9 1 19 LYS H 1 19 LYS QG 2.600 . 3.400 1.971 1.820 2.144 . 0 0 "[ . ]" 1
10 1 18 GLU H 1 19 LYS H 6.000 . 6.000 3.979 3.702 4.144 . 0 0 "[ . ]" 1
11 1 19 LYS H 1 20 LYS HB2 3.000 . 6.000 5.395 4.971 6.077 0.077 6 0 "[ . ]" 1
12 1 20 LYS H 1 29 PHE HA . 3.200 4.000 3.806 3.573 4.143 0.143 7 0 "[ . ]" 1
13 1 19 LYS HA 1 20 LYS H 2.200 . 2.800 2.148 2.105 2.212 . 0 0 "[ . ]" 1
14 1 20 LYS H 1 20 LYS HB2 4.300 . 6.000 3.015 2.672 3.262 . 0 0 "[ . ]" 1
15 1 63 ILE H 1 64 ARG H 5.400 . 6.000 4.391 4.348 4.436 . 0 0 "[ . ]" 1
16 1 64 ARG H 1 73 PHE QD 5.800 . 6.000 5.882 5.702 6.112 0.112 6 0 "[ . ]" 1
17 1 63 ILE HG12 1 64 ARG H 3.200 . 6.000 5.032 4.010 5.229 . 0 0 "[ . ]" 1
18 1 70 GLU HA 1 71 ARG H 2.100 . 2.700 2.176 2.150 2.224 . 0 0 "[ . ]" 1
19 1 71 ARG H 1 71 ARG HA 2.900 . 3.900 2.891 2.670 2.938 . 0 0 "[ . ]" 1
20 1 70 GLU HB2 1 71 ARG H 3.300 . 4.600 4.247 4.135 4.424 . 0 0 "[ . ]" 1
21 1 71 ARG H 1 71 ARG HG2 3.400 . 4.800 3.307 1.891 4.458 0.109 3 0 "[ . ]" 1
22 1 66 THR H 1 71 ARG H 6.000 . 6.000 4.758 4.322 4.941 . 0 0 "[ . ]" 1
23 1 21 ILE QG 1 22 GLN H 2.700 . 3.600 2.700 2.398 3.227 . 0 0 "[ . ]" 1
24 1 21 ILE HA 1 22 GLN H 2.000 . 2.500 2.146 2.106 2.190 . 0 0 "[ . ]" 1
25 1 22 GLN H 1 22 GLN HB2 2.700 . 3.600 2.703 2.460 2.903 . 0 0 "[ . ]" 1
26 1 83 PHE H 1 84 GLU H 2.500 . 3.300 2.562 2.272 2.749 . 0 0 "[ . ]" 1
27 1 83 PHE H 1 83 PHE QD 3.600 . 5.200 2.996 1.897 4.212 0.103 2 0 "[ . ]" 1
28 1 83 PHE H 1 83 PHE HA 3.000 . 4.100 2.854 2.799 2.918 . 0 0 "[ . ]" 1
29 1 82 THR HA 1 83 PHE H 2.400 . 3.100 2.272 2.197 2.338 . 0 0 "[ . ]" 1
30 1 82 THR HB 1 83 PHE H 4.200 . 6.000 3.751 2.867 4.088 . 0 0 "[ . ]" 1
31 1 83 PHE H 1 84 GLU HG3 4.000 . 6.000 4.732 4.184 5.357 . 0 0 "[ . ]" 1
32 1 9 ALA H 1 10 LEU H 3.100 . 4.300 2.889 1.866 3.762 0.034 4 0 "[ . ]" 1
33 1 27 VAL H 1 41 ASP HB2 3.100 . 6.000 4.651 3.659 5.762 . 0 0 "[ . ]" 1
34 1 27 VAL H 1 28 TYR H 4.900 . 6.000 4.433 4.321 4.526 . 0 0 "[ . ]" 1
35 1 50 SER HB2 1 51 LEU H 3.100 . 4.300 3.494 2.693 4.248 . 0 0 "[ . ]" 1
36 1 51 LEU H 1 51 LEU HG 2.100 . 6.000 3.121 1.868 4.693 . 0 0 "[ . ]" 1
37 1 26 ARG H 1 27 VAL H 4.900 . 6.000 4.355 4.202 4.490 . 0 0 "[ . ]" 1
38 1 26 ARG HA 1 27 VAL H 2.000 . 2.500 2.215 2.195 2.262 . 0 0 "[ . ]" 1
39 1 27 VAL H 1 27 VAL HB 2.200 . 2.800 2.599 2.502 2.700 . 0 0 "[ . ]" 1
40 1 9 ALA H 1 10 LEU HG 3.200 . 6.000 5.371 3.887 5.979 . 0 0 "[ . ]" 1
41 1 29 PHE HZ 1 41 ASP H 3.100 . 4.000 3.661 2.544 4.303 0.303 1 0 "[ . ]" 1
42 1 29 PHE QE 1 41 ASP H 4.700 . 6.000 2.437 1.747 3.006 0.153 2 0 "[ . ]" 1
43 1 41 ASP H 1 41 ASP HB2 2.600 . 3.400 3.641 3.337 3.980 0.580 2 2 "[ + . -]" 1
44 1 75 ASP H 1 82 THR H 6.000 . 6.000 5.077 4.678 5.367 . 0 0 "[ . ]" 1
45 1 75 ASP H 1 80 ARG H 2.700 2.400 3.200 2.962 2.729 3.253 0.053 6 0 "[ . ]" 1
46 1 75 ASP H 1 81 THR HA 4.000 3.200 4.000 3.447 3.174 3.718 0.026 5 0 "[ . ]" 1
47 1 57 LEU HA 1 87 ARG H 4.300 . 6.000 5.487 5.026 6.109 0.109 7 0 "[ . ]" 1
48 1 86 PRO HA 1 87 ARG H 3.000 . 4.100 3.242 2.160 3.593 . 0 0 "[ . ]" 1
49 1 87 ARG H 1 87 ARG HE 3.500 . 5.100 4.748 4.246 5.163 0.063 1 0 "[ . ]" 1
50 1 87 ARG H 1 87 ARG HA 2.600 . 3.500 2.771 2.264 2.933 . 0 0 "[ . ]" 1
51 1 87 ARG H 1 87 ARG HB2 2.600 . 3.400 2.981 2.311 3.728 0.328 3 0 "[ . ]" 1
52 1 87 ARG H 1 87 ARG QD 4.100 . 6.000 4.753 4.307 5.295 . 0 0 "[ . ]" 1
53 1 31 ASN H 1 31 ASN HB2 3.000 . 4.200 2.801 2.446 3.071 . 0 0 "[ . ]" 1
54 1 30 VAL H 1 31 ASN H 6.000 . 6.000 4.020 3.649 4.294 . 0 0 "[ . ]" 1
55 1 31 ASN H 1 36 THR H . 2.400 3.200 2.824 2.634 3.070 . 0 0 "[ . ]" 1
56 1 29 PHE QD 1 31 ASN H 5.900 . 6.000 5.197 4.416 6.251 0.251 1 0 "[ . ]" 1
57 1 63 ILE H 1 64 ARG HA 3.300 . 6.000 5.014 4.960 5.107 . 0 0 "[ . ]" 1
58 1 62 GLU HB2 1 63 ILE H 3.300 . 4.700 3.761 2.676 4.164 . 0 0 "[ . ]" 1
59 1 63 ILE H 1 63 ILE HB 3.000 . 4.100 3.709 3.657 3.830 . 0 0 "[ . ]" 1
60 1 62 GLU HA 1 63 ILE H 2.400 . 3.100 2.285 2.142 2.339 . 0 0 "[ . ]" 1
61 1 63 ILE H 1 63 ILE HG12 2.500 . 3.300 2.204 1.889 3.327 0.027 7 0 "[ . ]" 1
62 1 83 PHE QD 1 84 GLU H 6.000 . 6.000 3.645 1.507 4.206 . 0 0 "[ . ]" 1
63 1 82 THR HB 1 84 GLU H 5.300 . 6.000 4.137 2.669 4.827 . 0 0 "[ . ]" 1
64 1 84 GLU H 1 85 ASP H 4.100 . 6.000 3.761 2.466 4.599 . 0 0 "[ . ]" 1
65 1 82 THR HA 1 84 GLU H 4.300 . 6.000 4.258 4.053 4.522 . 0 0 "[ . ]" 1
66 1 84 GLU H 1 84 GLU HG3 2.400 . 3.100 2.767 2.252 3.015 . 0 0 "[ . ]" 1
67 1 73 PHE QD 1 84 GLU H 5.400 . 6.000 4.544 3.628 5.167 . 0 0 "[ . ]" 1
68 1 73 PHE HB2 1 84 GLU H 6.000 . 6.000 5.498 4.384 6.176 0.176 6 0 "[ . ]" 1
69 1 12 PRO HA 1 13 LEU H 4.100 . 6.000 2.290 2.123 2.769 . 0 0 "[ . ]" 1
70 1 13 LEU H 1 13 LEU HG 3.100 . 4.300 3.186 2.147 4.389 0.089 7 0 "[ . ]" 1
71 1 13 LEU H 1 19 LYS QG 3.400 . 4.800 4.154 3.454 4.664 . 0 0 "[ . ]" 1
72 1 48 GLU H 1 49 VAL HA 6.000 . 6.000 5.586 4.560 6.111 0.111 5 0 "[ . ]" 1
73 1 52 ILE H 1 53 ASN H 3.400 . 4.900 2.741 1.798 3.670 0.102 1 0 "[ . ]" 1
74 1 43 ARG HE 1 76 HIS H 3.500 . 6.000 5.569 4.633 6.147 0.147 6 0 "[ . ]" 1
75 1 13 LEU H 1 14 PRO HD2 2.500 . 3.300 3.332 2.816 4.208 0.908 7 1 "[ . +]" 1
76 1 56 PRO HA 1 57 LEU H 4.500 . 6.000 2.854 2.129 3.484 . 0 0 "[ . ]" 1
77 1 57 LEU H 1 87 ARG HB2 3.400 . 4.800 4.377 2.655 5.725 0.925 1 2 "[+ -. ]" 1
78 1 57 LEU H 1 57 LEU HG 3.100 . 4.300 3.510 1.828 4.420 0.120 3 0 "[ . ]" 1
79 1 57 LEU H 1 57 LEU HB2 2.200 . 2.800 2.835 2.561 3.254 0.454 3 0 "[ . ]" 1
80 1 57 LEU H 1 87 ARG QD 3.400 . 4.800 4.110 2.752 4.644 . 0 0 "[ . ]" 1
81 1 49 VAL HA 1 53 ASN H 2.000 . 6.000 4.931 3.890 5.770 . 0 0 "[ . ]" 1
82 1 53 ASN H 1 53 ASN HB2 3.100 . 4.300 2.725 2.296 3.386 . 0 0 "[ . ]" 1
83 1 52 ILE HB 1 53 ASN H 3.300 . 4.600 3.328 2.426 4.467 . 0 0 "[ . ]" 1
84 1 60 GLY HA2 1 76 HIS H 6.000 . 6.000 5.444 4.690 6.705 0.705 1 1 "[+ . ]" 1
85 1 76 HIS H 1 76 HIS HE1 3.900 . 5.800 4.993 4.342 5.921 0.121 2 0 "[ . ]" 1
86 1 61 TRP HA 1 76 HIS H 3.900 3.300 4.000 3.482 2.953 4.163 0.347 6 0 "[ . ]" 1
87 1 76 HIS H 1 76 HIS HA 3.000 . 4.200 2.902 2.825 2.923 . 0 0 "[ . ]" 1
88 1 75 ASP HA 1 76 HIS H 2.400 . 3.100 2.218 2.168 2.282 . 0 0 "[ . ]" 1
89 1 76 HIS H 1 76 HIS HB2 2.800 . 3.800 2.997 2.414 3.748 . 0 0 "[ . ]" 1
90 1 61 TRP HD1 1 76 HIS H 4.600 . 6.000 5.534 4.536 6.189 0.189 6 0 "[ . ]" 1
91 1 62 GLU H 1 76 HIS H 5.700 . 6.000 4.997 4.711 5.592 . 0 0 "[ . ]" 1
92 1 73 PHE QD 1 74 VAL H 5.300 . 6.000 3.535 2.832 4.114 . 0 0 "[ . ]" 1
93 1 74 VAL H 1 74 VAL HA 2.600 . 3.500 2.938 2.930 2.946 . 0 0 "[ . ]" 1
94 1 73 PHE HB2 1 74 VAL H 3.800 . 5.600 4.000 3.904 4.180 . 0 0 "[ . ]" 1
95 1 74 VAL H 1 74 VAL HB 2.700 . 3.600 2.800 2.747 2.856 . 0 0 "[ . ]" 1
96 1 45 GLN HG2 1 48 GLU H 3.100 . 4.300 3.782 2.620 5.012 0.712 7 1 "[ . +]" 1
97 1 48 GLU H 1 52 ILE QG 4.000 . 6.000 5.128 3.395 5.865 . 0 0 "[ . ]" 1
98 1 66 THR H 1 72 PHE H 6.000 . 6.000 3.995 3.510 4.808 . 0 0 "[ . ]" 1
99 1 72 PHE H 1 72 PHE QD 2.400 . 3.100 2.330 2.009 2.908 . 0 0 "[ . ]" 1
100 1 72 PHE H 1 72 PHE QE 4.100 . 6.000 4.529 4.216 5.147 . 0 0 "[ . ]" 1
101 1 65 TYR HA 1 72 PHE H 3.400 3.200 4.000 3.476 3.093 3.824 0.107 4 0 "[ . ]" 1
102 1 71 ARG HA 1 72 PHE H 2.000 . 2.500 2.153 2.080 2.200 . 0 0 "[ . ]" 1
103 1 64 ARG H 1 72 PHE H 2.900 2.400 3.200 2.822 2.345 3.228 0.055 1 0 "[ . ]" 1
104 1 71 ARG HG2 1 72 PHE H 2.600 . 6.000 4.992 4.406 5.644 . 0 0 "[ . ]" 1
105 1 48 GLU H 1 50 SER H 4.500 . 6.000 5.195 3.787 6.211 0.211 3 0 "[ . ]" 1
106 1 6 HIS HA 1 7 MET H 3.200 . 4.500 2.548 2.092 3.567 . 0 0 "[ . ]" 1
107 1 8 ASP H 1 11 GLY H 5.800 . 6.000 4.845 3.201 6.039 0.039 1 0 "[ . ]" 1
108 1 6 HIS HA 1 8 ASP H 2.100 . 6.000 4.665 3.892 5.951 . 0 0 "[ . ]" 1
109 1 7 MET HB2 1 8 ASP H 2.800 . 3.800 3.116 1.699 3.975 0.175 5 0 "[ . ]" 1
110 1 29 PHE HA 1 30 VAL H 3.400 . 4.900 2.138 2.070 2.277 . 0 0 "[ . ]" 1
111 1 53 ASN HA 1 54 GLU H 2.700 . 3.600 2.923 2.098 3.557 . 0 0 "[ . ]" 1
112 1 31 ASN HB2 1 32 HIS H 6.000 . 6.000 4.319 4.154 4.416 . 0 0 "[ . ]" 1
113 1 32 HIS H 1 33 LYS H 2.900 . 3.900 2.401 2.023 2.803 . 0 0 "[ . ]" 1
114 1 32 HIS H 1 34 ASN H 4.200 . 6.000 4.479 3.709 5.519 . 0 0 "[ . ]" 1
115 1 32 HIS H 1 32 HIS HD2 3.100 . 4.300 3.182 2.639 3.696 . 0 0 "[ . ]" 1
116 1 31 ASN HA 1 32 HIS H 2.400 . 3.100 2.208 2.147 2.313 . 0 0 "[ . ]" 1
117 1 32 HIS H 1 32 HIS HB2 2.400 . 3.100 2.775 2.325 3.633 0.533 1 2 "[+ - . ]" 1
118 1 6 HIS H 1 6 HIS HA 2.900 . 3.900 2.608 2.267 2.909 . 0 0 "[ . ]" 1
119 1 5 PHE HB2 1 6 HIS H 3.300 . 4.600 3.867 2.958 4.538 . 0 0 "[ . ]" 1
120 1 45 GLN H 1 51 LEU HG 4.600 . 6.000 5.759 4.628 6.208 0.208 2 0 "[ . ]" 1
121 1 48 GLU H 1 49 VAL H 3.400 . 4.800 3.604 2.096 4.437 . 0 0 "[ . ]" 1
122 1 49 VAL H 1 50 SER H 3.300 . 4.600 3.398 2.030 4.342 . 0 0 "[ . ]" 1
123 1 49 VAL H 1 49 VAL HA 2.400 . 3.100 2.632 2.294 2.943 . 0 0 "[ . ]" 1
124 1 49 VAL H 1 52 ILE QG 2.300 . 3.000 3.030 2.032 3.988 0.988 2 1 "[ + . ]" 1
125 1 43 ARG H 1 45 GLN H 2.700 . 6.000 4.518 3.735 5.695 . 0 0 "[ . ]" 1
126 1 44 THR H 1 45 GLN H 2.500 . 3.300 2.944 2.407 3.478 0.178 5 0 "[ . ]" 1
127 1 43 ARG HA 1 45 GLN H . 3.500 4.500 4.314 3.758 4.728 0.228 7 0 "[ . ]" 1
128 1 45 GLN H 1 45 GLN HG2 2.700 . 6.000 3.362 1.817 4.498 . 0 0 "[ . ]" 1
129 1 45 GLN H 1 45 GLN HB3 2.400 . 3.100 3.008 2.718 3.809 0.709 7 1 "[ . +]" 1
130 1 45 GLN H 1 46 GLY H 3.700 . 5.400 3.720 2.522 4.547 . 0 0 "[ . ]" 1
131 1 49 VAL H 1 59 PRO HA 4.600 . 6.000 5.766 4.792 6.322 0.322 1 0 "[ . ]" 1
132 1 16 GLY H 1 18 GLU H 4.500 . 6.000 5.932 5.455 6.174 0.174 6 0 "[ . ]" 1
133 1 39 TRP H 1 40 GLU H 3.200 . 4.500 4.511 4.386 4.580 0.080 5 0 "[ . ]" 1
134 1 39 TRP H 1 39 TRP HD1 3.300 3.000 4.000 3.536 2.871 4.024 0.129 2 0 "[ . ]" 1
135 1 38 GLN HA 1 39 TRP H 2.600 . 3.500 2.285 2.153 2.487 . 0 0 "[ . ]" 1
136 1 39 TRP H 1 39 TRP HB2 2.600 . 3.500 3.362 2.281 3.735 0.235 4 0 "[ . ]" 1
137 1 3 PRO HA 1 5 PHE H 4.500 . 6.000 4.573 3.431 6.082 0.082 2 0 "[ . ]" 1
138 1 4 GLU HA 1 5 PHE H 2.300 . 2.900 2.482 2.105 2.768 . 0 0 "[ . ]" 1
139 1 51 LEU H 1 52 ILE H 2.600 . 3.400 2.515 2.203 2.820 . 0 0 "[ . ]" 1
140 1 51 LEU HA 1 52 ILE H 2.300 . 6.000 3.029 2.529 3.514 . 0 0 "[ . ]" 1
141 1 49 VAL HA 1 52 ILE H 2.800 . 3.800 3.217 2.811 3.544 . 0 0 "[ . ]" 1
142 1 52 ILE H 1 52 ILE HB 2.600 . 3.400 2.631 2.144 3.109 . 0 0 "[ . ]" 1
143 1 18 GLU H 1 31 ASN HA . 3.200 4.000 3.713 3.340 4.172 0.172 6 0 "[ . ]" 1
144 1 14 PRO HD2 1 18 GLU H 3.100 . 6.000 5.041 4.243 5.975 . 0 0 "[ . ]" 1
145 1 17 TRP H 1 18 GLU H 6.000 . 6.000 4.512 4.389 4.598 . 0 0 "[ . ]" 1
146 1 18 GLU H 1 32 HIS HD2 2.800 . 6.000 4.901 4.196 6.045 0.045 7 0 "[ . ]" 1
147 1 18 GLU H 1 18 GLU HA 3.000 . 4.100 2.920 2.907 2.937 . 0 0 "[ . ]" 1
148 1 18 GLU H 1 29 PHE HB2 4.000 . 6.000 4.602 4.012 6.159 0.159 7 0 "[ . ]" 1
149 1 18 GLU H 1 42 PRO HG2 3.000 . 6.000 6.224 5.937 6.604 0.604 1 1 "[+ . ]" 1
150 1 4 GLU H 1 5 PHE H 3.400 . 4.900 3.468 2.131 4.259 . 0 0 "[ . ]" 1
151 1 4 GLU H 1 5 PHE HA 5.200 . 6.000 5.013 4.028 5.352 . 0 0 "[ . ]" 1
152 1 3 PRO HA 1 4 GLU H 2.500 . 3.300 2.462 2.111 2.844 . 0 0 "[ . ]" 1
153 1 20 LYS H 1 28 TYR H . 2.400 3.200 2.782 2.484 3.089 . 0 0 "[ . ]" 1
154 1 15 ASP H 1 16 GLY H 3.300 . 4.600 2.652 1.935 3.600 0.065 2 0 "[ . ]" 1
155 1 15 ASP H 1 17 TRP HD1 5.800 . 6.000 5.166 4.066 6.079 0.079 7 0 "[ . ]" 1
156 1 15 ASP H 1 15 ASP HA 2.400 . 3.100 2.715 2.256 2.944 . 0 0 "[ . ]" 1
157 1 15 ASP H 1 15 ASP HB2 2.400 . 3.100 2.963 2.393 3.385 0.285 1 0 "[ . ]" 1
158 1 14 PRO HB2 1 15 ASP H 3.300 . 4.700 2.679 1.307 4.160 0.593 4 2 "[ +- ]" 1
159 1 21 ILE HA 1 28 TYR H . 3.200 4.000 3.359 3.074 3.719 0.126 5 0 "[ . ]" 1
160 1 70 GLU H 1 71 ARG H 6.000 . 6.000 4.409 4.011 4.512 . 0 0 "[ . ]" 1
161 1 69 GLY H 1 70 GLU H 2.400 . 3.100 2.223 1.772 2.351 . 0 0 "[ . ]" 1
162 1 70 GLU H 1 72 PHE QE 3.500 . 5.000 4.199 3.817 4.684 . 0 0 "[ . ]" 1
163 1 70 GLU H 1 70 GLU HA 2.700 . 3.600 2.934 2.916 2.949 . 0 0 "[ . ]" 1
164 1 69 GLY HA3 1 70 GLU H 3.100 . 4.300 3.436 3.377 3.486 . 0 0 "[ . ]" 1
165 1 63 ILE HB 1 70 GLU H 3.300 . 4.700 8.675 8.288 9.067 4.367 4 7 [***+**-] 1
166 1 66 THR H 1 70 GLU H 2.900 2.400 3.200 3.101 2.820 3.303 0.103 6 0 "[ . ]" 1
167 1 65 TYR HA 1 70 GLU H 6.000 . 6.000 4.494 3.652 4.905 . 0 0 "[ . ]" 1
168 1 22 GLN H 1 26 ARG H 3.100 2.400 3.200 3.064 2.662 3.346 0.146 6 0 "[ . ]" 1
169 1 26 ARG H 1 27 VAL HA 4.100 . 6.000 4.836 4.637 5.033 . 0 0 "[ . ]" 1
170 1 26 ARG H 1 26 ARG HA 2.700 . 3.600 2.946 2.935 2.951 . 0 0 "[ . ]" 1
171 1 25 ASN HA 1 26 ARG H 3.000 . 4.100 2.871 2.693 3.056 . 0 0 "[ . ]" 1
172 1 26 ARG H 1 26 ARG HB2 2.200 . 2.800 2.659 2.407 3.175 0.375 1 0 "[ . ]" 1
173 1 24 ASP HB2 1 26 ARG H 4.300 . 6.000 4.171 3.062 5.234 . 0 0 "[ . ]" 1
174 1 61 TRP H 1 62 GLU H 6.000 . 6.000 4.485 4.413 4.556 . 0 0 "[ . ]" 1
175 1 62 GLU H 1 75 ASP HA . 3.200 4.000 3.821 3.177 4.079 0.079 3 0 "[ . ]" 1
176 1 62 GLU H 1 74 VAL HB 2.800 . 3.800 2.804 2.682 3.188 . 0 0 "[ . ]" 1
177 1 61 TRP HA 1 62 GLU H 2.500 . 3.300 2.324 2.242 2.482 . 0 0 "[ . ]" 1
178 1 62 GLU H 1 63 ILE H 6.000 . 6.000 4.442 4.385 4.505 . 0 0 "[ . ]" 1
179 1 49 VAL HA 1 50 SER H 2.500 . 6.000 3.385 2.801 3.572 . 0 0 "[ . ]" 1
180 1 50 SER H 1 50 SER HB2 3.000 . 4.200 2.609 2.134 3.282 . 0 0 "[ . ]" 1
181 1 50 SER H 1 52 ILE QG 3.700 . 5.400 4.256 3.759 4.864 . 0 0 "[ . ]" 1
182 1 47 GLN H 1 47 GLN HA 2.800 . 3.800 2.735 2.246 2.952 . 0 0 "[ . ]" 1
183 1 47 GLN H 1 48 GLU H 3.500 . 5.000 2.784 2.219 3.530 . 0 0 "[ . ]" 1
184 1 46 GLY HA3 1 47 GLN H 2.800 . 3.800 2.794 2.552 3.297 . 0 0 "[ . ]" 1
185 1 47 GLN H 1 47 GLN HB2 2.900 . 4.000 2.686 2.373 3.606 . 0 0 "[ . ]" 1
186 1 47 GLN H 1 47 GLN HG2 2.700 . 3.600 2.753 1.920 3.623 0.023 3 0 "[ . ]" 1
187 1 24 ASP H 1 25 ASN H 2.800 . 3.800 2.389 2.099 2.896 . 0 0 "[ . ]" 1
188 1 43 ARG H 1 43 ARG HG2 3.900 . 5.800 4.018 2.017 5.338 . 0 0 "[ . ]" 1
189 1 43 ARG H 1 43 ARG HD2 4.900 . 6.000 5.365 4.452 6.028 0.028 7 0 "[ . ]" 1
190 1 29 PHE QE 1 43 ARG H 5.600 . 6.000 5.565 4.102 6.358 0.358 4 0 "[ . ]" 1
191 1 43 ARG H 1 43 ARG HB2 3.200 . 4.500 3.493 3.025 4.100 . 0 0 "[ . ]" 1
192 1 42 PRO HA 1 43 ARG H 6.000 . 6.000 2.913 2.503 3.307 . 0 0 "[ . ]" 1
193 1 77 ASN H 1 77 ASN HD22 6.000 . 6.000 3.356 2.949 3.918 . 0 0 "[ . ]" 1
194 1 76 HIS HA 1 77 ASN HD21 5.300 . 6.000 5.465 4.532 5.886 . 0 0 "[ . ]" 1
195 1 9 ALA HA 1 10 LEU H 2.800 . 3.800 3.453 2.933 3.595 . 0 0 "[ . ]" 1
196 1 10 LEU H 1 10 LEU HB2 2.300 . 3.000 2.847 2.333 3.700 0.700 1 2 "[+- . ]" 1
197 1 10 LEU H 1 10 LEU HG 2.800 . 3.800 2.871 2.091 4.115 0.315 4 0 "[ . ]" 1
198 1 61 TRP HD1 1 77 ASN HD22 3.600 . 6.000 4.852 3.924 5.546 . 0 0 "[ . ]" 1
199 1 76 HIS HA 1 77 ASN HD22 4.700 . 6.000 6.100 6.005 6.195 0.195 4 0 "[ . ]" 1
200 1 61 TRP HD1 1 77 ASN HD21 5.400 . 6.000 5.485 4.444 6.096 0.096 5 0 "[ . ]" 1
201 1 16 GLY HA3 1 33 LYS H 5.500 . 6.000 4.734 2.966 6.258 0.258 6 0 "[ . ]" 1
202 1 32 HIS HB2 1 33 LYS H 5.700 . 6.000 3.622 3.162 4.089 . 0 0 "[ . ]" 1
203 1 78 THR H 1 79 ARG H 2.400 . 3.100 2.013 1.692 2.135 0.008 7 0 "[ . ]" 1
204 1 17 TRP H 1 32 HIS HD2 3.400 . 6.000 5.710 5.220 6.065 0.065 6 0 "[ . ]" 1
205 1 16 GLY H 1 17 TRP H 2.800 . 3.700 2.074 1.807 2.488 0.093 5 0 "[ . ]" 1
206 1 17 TRP H 1 17 TRP HD1 3.100 . 4.300 3.274 2.804 4.028 . 0 0 "[ . ]" 1
207 1 16 GLY HA2 1 17 TRP H 3.900 . 5.800 3.492 3.464 3.520 . 0 0 "[ . ]" 1
208 1 60 GLY H 1 61 TRP H 3.200 . 4.500 2.449 2.120 2.949 . 0 0 "[ . ]" 1
209 1 61 TRP H 1 61 TRP HD1 3.100 . 4.300 2.963 2.757 3.184 . 0 0 "[ . ]" 1
210 1 43 ARG HB2 1 61 TRP H 3.300 . 6.000 5.107 3.841 6.065 0.065 3 0 "[ . ]" 1
211 1 67 ALA HA 1 68 ALA H 3.200 . 4.500 3.431 2.795 3.559 . 0 0 "[ . ]" 1
212 1 68 ALA H 1 69 GLY HA3 6.000 . 6.000 5.147 4.397 5.310 . 0 0 "[ . ]" 1
213 1 59 PRO HA 1 61 TRP H 3.200 . 4.500 4.035 3.339 4.639 0.139 6 0 "[ . ]" 1
214 1 68 ALA H 1 69 GLY H 2.800 . 3.800 2.491 1.621 2.679 0.179 4 0 "[ . ]" 1
215 1 68 ALA H 1 72 PHE QE 4.300 . 6.000 5.748 5.064 6.039 0.039 4 0 "[ . ]" 1
216 1 42 PRO QD 1 61 TRP H 1.900 . 6.000 6.500 5.561 8.175 2.175 5 2 "[ -+ ]" 1
217 1 78 THR H 1 80 ARG H 6.000 . 6.000 4.450 3.865 4.948 . 0 0 "[ . ]" 1
218 1 80 ARG H 1 81 THR HB 6.000 . 6.000 5.522 4.882 6.215 0.215 7 0 "[ . ]" 1
219 1 79 ARG HD2 1 80 ARG H 3.400 . 4.800 4.508 4.029 5.492 0.692 1 1 "[+ . ]" 1
220 1 21 ILE H 1 21 ILE HA 2.700 . 3.600 2.871 2.832 2.917 . 0 0 "[ . ]" 1
221 1 21 ILE H 1 21 ILE HB 2.800 . 3.800 2.754 2.625 2.968 . 0 0 "[ . ]" 1
222 1 21 ILE H 1 21 ILE QG 3.200 . 4.500 3.986 3.966 4.057 . 0 0 "[ . ]" 1
223 1 39 TRP HD1 1 40 GLU H . 4.000 5.500 4.551 3.969 5.520 0.031 7 0 "[ . ]" 1
224 1 27 VAL HA 1 40 GLU H 3.300 . 4.700 4.732 4.628 4.858 0.158 2 0 "[ . ]" 1
225 1 40 GLU H 1 40 GLU HA 3.000 . 4.100 2.460 2.283 2.740 . 0 0 "[ . ]" 1
226 1 39 TRP HB2 1 40 GLU H 3.300 . 4.700 3.228 2.683 4.519 . 0 0 "[ . ]" 1
227 1 39 TRP HA 1 40 GLU H 3.600 . 5.300 2.213 2.116 2.309 . 0 0 "[ . ]" 1
228 1 72 PHE HB2 1 73 PHE H 3.800 . 5.600 3.552 3.207 3.761 . 0 0 "[ . ]" 1
229 1 73 PHE H 1 74 VAL H 4.400 . 6.000 4.476 4.435 4.504 . 0 0 "[ . ]" 1
230 1 73 PHE H 1 83 PHE QD 5.500 . 6.000 5.321 4.112 5.964 . 0 0 "[ . ]" 1
231 1 73 PHE H 1 73 PHE QE 4.300 . 6.000 5.106 4.663 5.759 . 0 0 "[ . ]" 1
232 1 73 PHE H 1 83 PHE HA . 3.200 3.900 3.466 3.165 3.667 0.035 4 0 "[ . ]" 1
233 1 72 PHE HA 1 73 PHE H 2.500 . 3.300 2.479 2.385 2.598 . 0 0 "[ . ]" 1
234 1 73 PHE H 1 81 THR HB 5.400 . 6.000 5.825 5.000 6.049 0.049 2 0 "[ . ]" 1
235 1 73 PHE H 1 81 THR HA 6.000 . 6.000 4.550 4.448 4.742 . 0 0 "[ . ]" 1
236 1 73 PHE H 1 73 PHE HB2 2.400 . 3.100 2.683 2.395 3.260 0.160 7 0 "[ . ]" 1
237 1 73 PHE H 1 82 THR HA 6.000 . 6.000 4.629 4.523 4.770 . 0 0 "[ . ]" 1
238 1 29 PHE H 1 29 PHE QE 3.500 . 5.100 4.202 3.685 4.503 . 0 0 "[ . ]" 1
239 1 29 PHE H 1 29 PHE QD 2.600 . 3.400 2.432 1.903 2.783 . 0 0 "[ . ]" 1
240 1 76 HIS H 1 77 ASN H 2.600 . 3.400 2.488 2.150 2.760 . 0 0 "[ . ]" 1
241 1 77 ASN H 1 77 ASN HD21 2.300 . 3.000 2.617 2.241 3.077 0.077 7 0 "[ . ]" 1
242 1 77 ASN H 1 79 ARG H 3.700 . 5.400 3.110 2.307 3.476 . 0 0 "[ . ]" 1
243 1 77 ASN H 1 78 THR H 2.500 . 3.300 2.278 1.687 2.531 0.013 7 0 "[ . ]" 1
244 1 77 ASN H 1 77 ASN HA 2.600 . 3.400 2.893 2.857 2.945 . 0 0 "[ . ]" 1
245 1 75 ASP HA 1 77 ASN H 3.900 . 5.800 3.890 3.566 4.157 . 0 0 "[ . ]" 1
246 1 65 TYR H 1 65 TYR HA 3.000 . 4.200 2.885 2.845 2.920 . 0 0 "[ . ]" 1
247 1 65 TYR H 1 65 TYR QD 2.700 . 3.600 2.394 1.810 2.842 . 0 0 "[ . ]" 1
248 1 64 ARG HA 1 65 TYR H 2.300 . 2.900 2.164 2.143 2.217 . 0 0 "[ . ]" 1
249 1 65 TYR H 1 65 TYR HB2 2.800 . 3.800 3.072 2.331 3.693 . 0 0 "[ . ]" 1
250 1 65 TYR H 1 66 THR H 5.800 . 6.000 4.456 4.408 4.536 . 0 0 "[ . ]" 1
251 1 81 THR HA 1 82 THR H 2.300 . 3.000 2.260 2.230 2.284 . 0 0 "[ . ]" 1
252 1 81 THR HB 1 82 THR H 3.600 . 5.200 3.865 2.934 4.060 . 0 0 "[ . ]" 1
253 1 66 THR H 1 69 GLY H 5.400 . 6.000 4.013 3.892 4.155 . 0 0 "[ . ]" 1
254 1 66 THR H 1 71 ARG HE 3.400 . 6.000 5.852 4.971 6.128 0.128 2 0 "[ . ]" 1
255 1 65 TYR HA 1 66 THR H 2.100 . 2.700 2.143 2.082 2.193 . 0 0 "[ . ]" 1
256 1 66 THR H 1 66 THR HA 2.900 . 3.900 2.920 2.785 2.955 . 0 0 "[ . ]" 1
257 1 65 TYR HB2 1 66 THR H 3.200 . 4.500 3.790 2.998 4.466 . 0 0 "[ . ]" 1
258 1 66 THR H 1 71 ARG HA 4.000 3.200 4.000 3.416 3.211 3.737 . 0 0 "[ . ]" 1
259 1 66 THR H 1 72 PHE HZ 6.000 . 6.000 5.910 5.632 6.113 0.113 5 0 "[ . ]" 1
260 1 34 ASN H 1 35 ARG HA 4.000 . 6.000 4.325 4.152 4.456 . 0 0 "[ . ]" 1
261 1 33 LYS H 1 34 ASN H 2.500 . 3.300 2.603 2.349 2.815 . 0 0 "[ . ]" 1
262 1 34 ASN H 1 35 ARG H 1.800 . 2.200 2.158 1.968 2.249 0.049 1 0 "[ . ]" 1
263 1 60 GLY H 1 60 GLY HA2 2.700 . 3.600 2.389 2.302 2.671 . 0 0 "[ . ]" 1
264 1 60 GLY H 1 60 GLY HA3 2.700 . 3.600 2.809 2.295 2.952 . 0 0 "[ . ]" 1
265 1 42 PRO HB2 1 60 GLY H 2.600 . 6.000 4.592 2.584 6.026 0.026 6 0 "[ . ]" 1
266 1 16 GLY H 1 16 GLY HA2 3.000 . 4.100 2.793 2.612 2.950 . 0 0 "[ . ]" 1
267 1 16 GLY H 1 17 TRP HD1 6.000 . 6.000 4.801 3.845 5.685 . 0 0 "[ . ]" 1
268 1 87 ARG HB2 1 87 ARG HE 2.600 . 3.400 2.283 2.025 2.930 . 0 0 "[ . ]" 1
269 1 21 ILE QG 1 25 ASN H 6.000 . 6.000 3.699 3.314 4.496 . 0 0 "[ . ]" 1
270 1 25 ASN H 1 26 ARG H 2.200 . 2.800 2.103 1.605 2.506 . 0 0 "[ . ]" 1
271 1 25 ASN H 1 25 ASN HA 2.200 . 2.800 2.338 2.255 2.559 . 0 0 "[ . ]" 1
272 1 24 ASP HB2 1 25 ASN H 2.900 . 4.000 3.745 2.542 4.287 0.287 7 0 "[ . ]" 1
273 1 87 ARG HE 1 87 ARG HG2 3.300 . 4.700 3.330 2.604 3.626 . 0 0 "[ . ]" 1
274 1 37 THR HA 1 38 GLN H 2.400 . 3.100 2.250 2.177 2.345 . 0 0 "[ . ]" 1
275 1 25 ASN H 1 25 ASN HB2 3.600 . 5.200 3.593 3.234 4.222 . 0 0 "[ . ]" 1
276 1 38 GLN H 1 38 GLN HA 3.000 . 4.200 2.914 2.843 2.941 . 0 0 "[ . ]" 1
277 1 29 PHE QD 1 38 GLN H 4.400 . 6.000 3.950 3.550 4.163 . 0 0 "[ . ]" 1
278 1 45 GLN HG2 1 46 GLY H 3.400 . 4.900 3.230 2.252 4.609 . 0 0 "[ . ]" 1
279 1 46 GLY H 1 47 GLN H 3.300 . 4.600 2.572 1.857 3.689 0.143 7 0 "[ . ]" 1
280 1 45 GLN HA 1 46 GLY H 2.400 . 3.100 2.905 2.110 3.357 0.257 6 0 "[ . ]" 1
281 1 46 GLY H 1 46 GLY HA3 2.400 . 3.100 2.648 2.310 2.918 . 0 0 "[ . ]" 1
282 1 46 GLY H 1 48 GLU HB2 2.900 . 6.000 5.550 4.784 6.059 0.059 7 0 "[ . ]" 1
283 1 81 THR H 1 82 THR H 6.000 . 6.000 4.457 4.376 4.543 . 0 0 "[ . ]" 1
284 1 80 ARG H 1 81 THR H 5.200 . 6.000 4.180 3.931 4.432 . 0 0 "[ . ]" 1
285 1 81 THR H 1 81 THR HA 2.700 . 3.600 2.935 2.923 2.944 . 0 0 "[ . ]" 1
286 1 81 THR H 1 81 THR HB 3.400 . 4.800 3.089 2.533 3.811 . 0 0 "[ . ]" 1
287 1 80 ARG HA 1 81 THR H 2.100 . 2.700 2.175 2.139 2.238 . 0 0 "[ . ]" 1
288 1 43 ARG H 1 43 ARG HE 4.000 . 6.000 5.200 3.890 5.972 . 0 0 "[ . ]" 1
289 1 43 ARG HE 1 61 TRP HD1 6.000 . 6.000 5.647 4.309 6.173 0.173 7 0 "[ . ]" 1
290 1 43 ARG HA 1 43 ARG HE 5.000 . 6.000 4.578 2.974 5.164 . 0 0 "[ . ]" 1
291 1 43 ARG HB2 1 43 ARG HE 3.100 . 4.300 3.090 2.078 4.512 0.212 4 0 "[ . ]" 1
292 1 43 ARG HE 1 43 ARG HG2 3.700 . 5.400 3.178 2.472 4.051 . 0 0 "[ . ]" 1
293 1 54 GLU HA 1 55 GLY H 2.300 . 3.000 2.813 2.342 3.351 0.351 3 0 "[ . ]" 1
294 1 55 GLY H 1 55 GLY HA2 2.400 . 3.100 2.919 2.797 2.960 . 0 0 "[ . ]" 1
295 1 55 GLY H 1 56 PRO HA 3.200 . 6.000 5.317 5.132 5.569 . 0 0 "[ . ]" 1
296 1 22 GLN HA 1 23 SER H 2.300 . 3.000 2.288 2.189 2.355 . 0 0 "[ . ]" 1
297 1 37 THR H 1 37 THR HB 2.400 . 3.100 2.900 2.719 3.164 0.064 2 0 "[ . ]" 1
298 1 36 THR MG 1 37 THR H 3.300 . 6.000 3.103 2.086 4.034 . 0 0 "[ . ]" 1
299 1 37 THR H 1 37 THR HA 2.900 . 4.000 2.938 2.922 2.949 . 0 0 "[ . ]" 1
300 1 37 THR H 1 38 GLN H 6.000 . 6.000 4.422 4.352 4.533 . 0 0 "[ . ]" 1
301 1 44 THR H 1 44 THR HA 2.800 . 3.800 2.549 2.271 2.926 . 0 0 "[ . ]" 1
302 1 43 ARG H 1 44 THR H 3.100 . 4.300 3.882 3.438 4.219 . 0 0 "[ . ]" 1
303 1 44 THR H 1 51 LEU HG 2.700 . 6.000 5.387 3.281 6.067 0.067 6 0 "[ . ]" 1
304 1 43 ARG HA 1 44 THR H 2.900 . 3.900 2.804 2.174 3.557 . 0 0 "[ . ]" 1
305 1 10 LEU H 1 11 GLY H 2.700 . 3.600 2.459 2.112 2.712 . 0 0 "[ . ]" 1
306 1 11 GLY H 1 11 GLY HA2 2.300 . 3.000 2.547 2.291 2.938 . 0 0 "[ . ]" 1
307 1 11 GLY H 1 11 GLY HA3 2.600 . 3.400 2.623 2.297 2.905 . 0 0 "[ . ]" 1
308 1 10 LEU HB2 1 11 GLY H 2.800 . 3.700 3.191 2.233 4.034 0.334 4 0 "[ . ]" 1
309 1 8 ASP HB2 1 11 GLY H 4.600 . 6.000 4.272 2.521 5.594 . 0 0 "[ . ]" 1
310 1 10 LEU HG 1 11 GLY H 4.000 . 6.000 3.650 1.968 5.032 0.032 2 0 "[ . ]" 1
311 1 35 ARG H 1 36 THR H 3.200 . 4.500 3.159 2.744 3.656 . 0 0 "[ . ]" 1
312 1 69 GLY H 1 72 PHE QE 5.300 . 6.000 5.909 5.649 6.095 0.095 2 0 "[ . ]" 1
313 1 66 THR HA 1 69 GLY H 6.000 . 6.000 4.762 4.664 4.883 . 0 0 "[ . ]" 1
314 1 67 ALA HA 1 69 GLY H 2.600 . 3.500 3.536 3.408 3.707 0.207 4 0 "[ . ]" 1
315 1 69 GLY H 1 69 GLY HA3 2.500 . 3.300 2.922 2.904 2.942 . 0 0 "[ . ]" 1
316 1 68 ALA HA 1 69 GLY H 3.500 . 5.000 3.338 3.274 3.450 . 0 0 "[ . ]" 1
317 1 18 GLU H 1 30 VAL H 2.800 2.400 3.200 2.399 2.172 2.526 0.228 1 0 "[ . ]" 1
318 1 22 GLN H 1 27 VAL HA 3.600 3.200 4.000 3.091 3.018 3.164 0.182 2 0 "[ . ]" 1
319 1 17 TRP HA 1 32 HIS H 3.600 3.200 4.000 3.753 3.269 4.070 0.070 4 0 "[ . ]" 1
320 1 19 LYS HA 1 30 VAL H 3.600 3.200 4.000 3.726 3.455 3.966 . 0 0 "[ . ]" 1
321 1 29 PHE H 1 38 GLN H 2.800 2.400 3.200 2.576 2.426 2.702 . 0 0 "[ . ]" 1
322 1 29 PHE H 1 39 TRP HA 3.600 3.200 4.000 3.523 3.264 3.987 . 0 0 "[ . ]" 1
323 1 31 ASN H 1 37 THR HA 3.600 3.200 4.000 3.687 3.463 3.820 . 0 0 "[ . ]" 1
324 1 32 HIS HA 1 36 THR H 3.600 3.200 4.000 4.011 3.473 4.254 0.254 6 0 "[ . ]" 1
325 1 30 VAL HA 1 38 GLN H 3.600 3.200 4.000 3.858 3.539 4.312 0.312 7 0 "[ . ]" 1
326 1 62 GLU H 1 74 VAL H 2.800 2.400 3.200 2.571 2.314 3.058 0.086 2 0 "[ . ]" 1
327 1 64 ARG H 1 73 PHE HA 3.600 3.200 4.000 3.766 3.667 3.845 . 0 0 "[ . ]" 1
328 1 63 ILE HA 1 74 VAL H 3.600 3.200 4.000 3.796 3.387 4.080 0.080 1 0 "[ . ]" 1
329 1 73 PHE H 1 82 THR H 2.800 2.400 3.200 2.767 2.627 2.910 . 0 0 "[ . ]" 1
330 1 76 HIS HA 1 80 ARG H 3.600 3.200 4.000 4.039 3.896 4.134 0.134 3 0 "[ . ]" 1
331 1 74 VAL HA 1 82 THR H 3.600 3.200 4.000 3.794 3.509 4.020 0.020 7 0 "[ . ]" 1
332 1 17 TRP HA 1 31 ASN HA 2.000 . 3.000 2.400 1.901 2.909 . 0 0 "[ . ]" 1
333 1 19 LYS HA 1 29 PHE HA 2.000 . 3.000 2.478 2.224 2.838 . 0 0 "[ . ]" 1
334 1 21 ILE HA 1 27 VAL HA 2.000 . 3.000 1.984 1.802 2.313 . 0 0 "[ . ]" 1
335 1 32 HIS HA 1 35 ARG HA 2.000 . 3.000 2.780 2.545 2.960 . 0 0 "[ . ]" 1
336 1 30 VAL HA 1 37 THR HA 2.000 . 3.000 2.306 1.999 2.694 . 0 0 "[ . ]" 1
337 1 28 TYR HA 1 39 TRP HA 2.000 . 3.000 2.204 1.880 2.837 . 0 0 "[ . ]" 1
338 1 61 TRP HA 1 75 ASP HA 2.000 . 3.000 2.593 2.078 3.039 0.039 1 0 "[ . ]" 1
339 1 63 ILE HA 1 73 PHE HA 2.000 . 3.000 2.901 2.748 3.078 0.078 6 0 "[ . ]" 1
340 1 65 TYR HA 1 71 ARG HA 2.000 . 3.000 2.251 1.730 2.551 . 0 0 "[ . ]" 1
341 1 76 HIS HA 1 79 ARG HA 2.000 . 3.000 2.833 2.527 3.060 0.060 2 0 "[ . ]" 1
342 1 74 VAL HA 1 81 THR HA 2.000 . 3.000 2.237 2.055 2.459 . 0 0 "[ . ]" 1
343 1 72 PHE HA 1 83 PHE HA 2.000 . 3.000 2.897 2.448 3.105 0.105 2 0 "[ . ]" 1
344 1 46 GLY HA3 1 48 GLU H 4.000 3.500 5.500 4.550 4.317 4.811 . 0 0 "[ . ]" 1
345 1 46 GLY HA2 1 48 GLU H 4.000 3.500 5.500 4.360 4.242 4.457 . 0 0 "[ . ]" 1
346 1 49 VAL HA 1 51 LEU H 4.000 3.500 4.500 4.272 3.637 4.592 0.092 1 0 "[ . ]" 1
347 1 50 SER HA 1 52 ILE H 4.000 3.500 4.500 4.208 3.562 4.804 0.304 2 0 "[ . ]" 1
348 1 51 LEU HA 1 53 ASN H 4.000 3.500 4.500 3.895 3.528 4.580 0.080 3 0 "[ . ]" 1
349 1 52 ILE HA 1 54 GLU H 5.500 5.000 7.000 4.928 4.137 6.520 0.863 1 1 "[+ . ]" 1
350 1 53 ASN HA 1 55 GLY H 4.000 3.500 4.500 4.266 3.504 4.722 0.222 6 0 "[ . ]" 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 101
_Distance_constraint_stats_list.Viol_count 190
_Distance_constraint_stats_list.Viol_total 165.708
_Distance_constraint_stats_list.Viol_max 2.379
_Distance_constraint_stats_list.Viol_rms 0.1397
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0335
_Distance_constraint_stats_list.Viol_average_violations_only 0.1246
_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 16 GLY 0.000 0.000 . 0 "[ . ]"
1 17 TRP 5.007 1.083 7 1 "[ . +]"
1 18 GLU 0.259 0.128 1 0 "[ . ]"
1 20 LYS 0.293 0.194 2 0 "[ . ]"
1 22 GLN 0.342 0.126 7 0 "[ . ]"
1 26 ARG 0.342 0.126 7 0 "[ . ]"
1 28 TYR 0.293 0.194 2 0 "[ . ]"
1 29 PHE 3.906 0.313 3 0 "[ . ]"
1 30 VAL 1.935 0.453 7 0 "[ . ]"
1 31 ASN 0.384 0.089 3 0 "[ . ]"
1 36 THR 0.234 0.089 3 0 "[ . ]"
1 38 GLN 1.910 0.313 3 0 "[ . ]"
1 41 ASP 0.203 0.203 1 0 "[ . ]"
1 42 PRO 4.973 1.083 7 1 "[ . +]"
1 52 ILE 0.943 0.227 7 0 "[ . ]"
1 53 ASN 0.000 0.000 . 0 "[ . ]"
1 54 GLU 0.765 0.227 7 0 "[ . ]"
1 55 GLY 1.485 0.324 5 0 "[ . ]"
1 58 PRO 0.090 0.048 2 0 "[ . ]"
1 60 GLY 0.000 0.000 . 0 "[ . ]"
1 61 TRP 7.981 2.379 6 2 "[ .+-]"
1 62 GLU 1.089 0.279 7 0 "[ . ]"
1 64 ARG 0.266 0.161 4 0 "[ . ]"
1 66 THR 0.252 0.107 2 0 "[ . ]"
1 70 GLU 0.252 0.107 2 0 "[ . ]"
1 72 PHE 0.266 0.161 4 0 "[ . ]"
1 73 PHE 1.541 0.156 5 0 "[ . ]"
1 74 VAL 1.847 0.279 7 0 "[ . ]"
1 75 ASP 5.982 2.379 6 2 "[ .+-]"
1 80 ARG 0.252 0.107 1 0 "[ . ]"
1 82 THR 0.945 0.156 5 0 "[ . ]"
1 86 PRO 1.999 0.339 7 0 "[ . ]"
1 87 ARG 1.308 0.324 5 0 "[ . ]"
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 17 TRP CG 1 42 PRO CB 5.000 3.000 8.000 5.645 5.125 6.972 . 0 0 "[ . ]" 2
2 1 17 TRP CD1 1 42 PRO CB 5.000 3.000 8.000 5.584 4.990 6.926 . 0 0 "[ . ]" 2
3 1 17 TRP CD2 1 42 PRO CB 5.000 3.000 8.000 4.836 4.382 5.887 . 0 0 "[ . ]" 2
4 1 17 TRP CE2 1 42 PRO CB 5.000 3.000 8.000 4.236 3.863 5.128 . 0 0 "[ . ]" 2
5 1 17 TRP CE3 1 42 PRO CB 5.000 3.000 8.000 5.013 4.588 5.800 . 0 0 "[ . ]" 2
6 1 17 TRP NE1 1 42 PRO CB 5.000 3.000 8.000 4.774 4.185 5.892 . 0 0 "[ . ]" 2
7 1 17 TRP CH2 1 42 PRO CB 3.600 3.200 4.000 4.000 3.533 4.177 0.177 3 0 "[ . ]" 2
8 1 17 TRP CZ2 1 42 PRO CB 3.600 3.200 4.000 3.797 3.382 4.161 0.161 7 0 "[ . ]" 2
9 1 17 TRP CZ3 1 42 PRO CB 5.000 3.000 8.000 4.620 4.194 4.946 . 0 0 "[ . ]" 2
10 1 17 TRP CG 1 42 PRO CG 4.000 . 7.000 4.821 4.296 6.390 . 0 0 "[ . ]" 2
11 1 17 TRP CD1 1 42 PRO CG 4.000 . 7.000 5.007 4.512 6.349 . 0 0 "[ . ]" 2
12 1 17 TRP CD2 1 42 PRO CG 4.000 3.000 5.000 4.069 3.736 5.187 0.187 7 0 "[ . ]" 2
13 1 17 TRP CE2 1 42 PRO CG 4.000 3.000 5.000 3.829 3.565 4.321 . 0 0 "[ . ]" 2
14 1 17 TRP CE3 1 42 PRO CG 3.600 3.200 4.000 4.151 3.890 5.083 1.083 7 1 "[ . +]" 2
15 1 17 TRP NE1 1 42 PRO CG 4.000 3.000 5.000 4.459 4.046 5.206 0.206 7 0 "[ . ]" 2
16 1 17 TRP CH2 1 42 PRO CG 3.600 3.200 4.000 3.717 2.962 4.090 0.238 7 0 "[ . ]" 2
17 1 17 TRP CZ2 1 42 PRO CG 3.600 3.200 4.000 3.660 3.122 3.935 0.078 7 0 "[ . ]" 2
18 1 17 TRP CZ3 1 42 PRO CG 3.600 3.200 4.000 3.984 3.742 4.098 0.098 5 0 "[ . ]" 2
19 1 29 PHE CG 1 42 PRO CD 3.600 3.200 4.000 3.653 3.303 4.306 0.306 7 0 "[ . ]" 2
20 1 29 PHE CZ 1 42 PRO CD 4.100 3.700 4.500 4.306 3.621 4.635 0.135 2 0 "[ . ]" 2
21 1 29 PHE CD1 1 42 PRO CD 3.600 3.200 4.000 3.847 3.464 4.089 0.089 7 0 "[ . ]" 2
22 1 29 PHE CD2 1 42 PRO CD 3.600 3.200 4.000 3.807 3.568 4.003 0.003 5 0 "[ . ]" 2
23 1 29 PHE CE1 1 42 PRO CD 4.100 3.700 4.500 4.158 3.539 4.690 0.190 4 0 "[ . ]" 2
24 1 29 PHE CE2 1 42 PRO CD 4.100 3.700 4.500 4.114 3.453 4.534 0.247 7 0 "[ . ]" 2
25 1 73 PHE CG 1 86 PRO CD 3.600 3.200 4.000 3.636 3.444 3.868 . 0 0 "[ . ]" 2
26 1 73 PHE CZ 1 86 PRO CD 4.100 3.700 4.500 4.471 4.211 4.606 0.106 5 0 "[ . ]" 2
27 1 73 PHE CD1 1 86 PRO CD 3.600 3.200 4.000 3.967 3.840 4.075 0.075 2 0 "[ . ]" 2
28 1 73 PHE CD2 1 86 PRO CD 3.600 3.200 4.000 3.776 3.502 4.073 0.073 1 0 "[ . ]" 2
29 1 73 PHE CE1 1 86 PRO CD 4.100 3.700 4.500 4.396 4.242 4.527 0.027 6 0 "[ . ]" 2
30 1 73 PHE CE2 1 86 PRO CD 4.100 3.700 4.500 4.221 3.840 4.444 . 0 0 "[ . ]" 2
31 1 61 TRP CD1 1 86 PRO CB 5.000 3.000 8.000 5.025 4.762 5.482 . 0 0 "[ . ]" 2
32 1 61 TRP CD2 1 86 PRO CB 5.000 3.000 8.000 4.318 3.942 4.679 . 0 0 "[ . ]" 2
33 1 61 TRP CE2 1 86 PRO CB 5.000 3.000 8.000 3.839 3.644 4.229 . 0 0 "[ . ]" 2
34 1 61 TRP CE3 1 86 PRO CB 5.000 3.000 8.000 4.549 4.047 5.137 . 0 0 "[ . ]" 2
35 1 61 TRP NE1 1 86 PRO CB 5.000 3.000 8.000 4.331 3.898 4.975 . 0 0 "[ . ]" 2
36 1 61 TRP CH2 1 86 PRO CB 3.600 3.200 4.000 3.897 3.567 4.195 0.195 5 0 "[ . ]" 2
37 1 61 TRP CZ2 1 86 PRO CB 3.600 3.200 4.000 3.613 3.225 3.996 . 0 0 "[ . ]" 2
38 1 61 TRP CZ3 1 86 PRO CB 5.000 3.000 8.000 4.352 3.816 4.783 . 0 0 "[ . ]" 2
39 1 61 TRP CG 1 86 PRO CG 4.000 3.000 5.000 4.591 4.399 5.039 0.039 7 0 "[ . ]" 2
40 1 61 TRP CD1 1 86 PRO CG 4.000 3.000 5.000 4.946 4.622 5.093 0.093 5 0 "[ . ]" 2
41 1 61 TRP CD2 1 86 PRO CG 4.000 3.000 5.000 3.837 3.643 4.177 . 0 0 "[ . ]" 2
42 1 61 TRP CE2 1 86 PRO CG 4.000 3.000 5.000 3.818 3.541 4.050 . 0 0 "[ . ]" 2
43 1 61 TRP CE3 1 86 PRO CG 3.600 3.200 4.000 3.770 3.353 4.339 0.339 7 0 "[ . ]" 2
44 1 61 TRP NE1 1 86 PRO CG 4.000 3.000 5.000 4.525 4.105 4.869 . 0 0 "[ . ]" 2
45 1 61 TRP CH2 1 86 PRO CG 3.600 3.200 4.000 3.714 3.437 3.872 . 0 0 "[ . ]" 2
46 1 61 TRP CZ2 1 86 PRO CG 3.600 3.200 4.000 3.766 3.231 4.148 0.148 1 0 "[ . ]" 2
47 1 61 TRP CZ3 1 86 PRO CG 3.600 3.200 4.000 3.711 3.430 4.054 0.054 2 0 "[ . ]" 2
48 1 16 GLY N 1 17 TRP CD1 5.000 3.000 7.000 5.658 5.051 6.644 . 0 0 "[ . ]" 2
49 1 60 GLY N 1 61 TRP CD1 5.000 3.000 7.000 4.569 3.748 5.467 . 0 0 "[ . ]" 2
50 1 17 TRP CZ3 1 30 VAL H 4.000 . 6.000 4.003 2.724 4.414 . 0 0 "[ . ]" 2
51 1 17 TRP CZ3 1 31 ASN H 4.000 . 6.000 3.748 3.268 4.611 . 0 0 "[ . ]" 2
52 1 61 TRP CZ3 1 74 VAL H 4.000 . 6.000 3.912 3.192 4.248 . 0 0 "[ . ]" 2
53 1 61 TRP CZ3 1 75 ASP H 4.000 . 6.000 4.368 3.231 6.300 0.300 6 0 "[ . ]" 2
54 1 29 PHE HE2 1 41 ASP H 4.000 3.000 6.000 5.426 4.772 6.203 0.203 1 0 "[ . ]" 2
55 1 52 ILE CG2 1 55 GLY H 3.000 2.500 6.500 4.890 3.500 6.623 0.123 7 0 "[ . ]" 2
56 1 52 ILE CD1 1 55 GLY H 3.000 2.500 6.500 6.039 4.624 6.554 0.054 3 0 "[ . ]" 2
57 1 52 ILE CG2 1 54 GLU H 3.000 2.500 6.500 5.378 3.807 6.537 0.037 2 0 "[ . ]" 2
58 1 52 ILE CD1 1 54 GLU H 3.000 2.500 6.500 6.566 6.236 6.727 0.227 7 0 "[ . ]" 2
59 1 52 ILE CG2 1 53 ASN H 3.000 2.500 6.000 4.086 3.349 4.816 . 0 0 "[ . ]" 2
60 1 52 ILE CD1 1 53 ASN H 3.000 2.500 6.000 5.090 4.665 5.269 . 0 0 "[ . ]" 2
61 1 55 GLY H 1 87 ARG NH1 3.000 . 4.000 3.957 3.666 4.324 0.324 5 0 "[ . ]" 2
62 1 55 GLY H 1 87 ARG NH2 3.000 . 4.000 3.885 2.428 4.210 0.210 5 0 "[ . ]" 2
63 1 58 PRO CB 1 61 TRP H 4.500 4.000 5.300 4.758 4.201 5.348 0.048 2 0 "[ . ]" 2
64 1 17 TRP HE3 1 30 VAL H 2.000 . 2.500 2.682 2.574 2.953 0.453 7 0 "[ . ]" 2
65 1 17 TRP HZ3 1 30 VAL H 3.500 3.000 4.000 3.703 2.754 4.159 0.246 7 0 "[ . ]" 2
66 1 17 TRP HZ3 1 31 ASN H 3.500 3.000 4.000 3.253 2.926 4.063 0.074 6 0 "[ . ]" 2
67 1 17 TRP HE3 1 31 ASN H 3.800 3.300 4.300 3.651 3.290 4.006 0.010 1 0 "[ . ]" 2
68 1 61 TRP HE3 1 74 VAL H 2.000 . 2.500 2.253 1.746 2.502 0.002 1 0 "[ . ]" 2
69 1 61 TRP HZ3 1 74 VAL H 3.500 3.000 4.000 3.744 2.831 4.135 0.169 7 0 "[ . ]" 2
70 1 61 TRP HZ3 1 75 ASP H 3.500 3.000 4.000 4.453 3.256 6.379 2.379 6 2 "[ .+-]" 2
71 1 61 TRP HE3 1 75 ASP H 3.800 3.300 4.300 4.049 3.243 4.513 0.213 6 0 "[ . ]" 2
72 1 18 GLU CB 1 30 VAL H 4.000 3.600 4.400 3.942 3.620 4.262 . 0 0 "[ . ]" 2
73 1 18 GLU H 1 30 VAL CB 3.800 3.400 4.200 4.116 3.939 4.279 0.079 3 0 "[ . ]" 2
74 1 18 GLU CB 1 30 VAL CB 3.800 3.400 4.200 4.145 3.936 4.328 0.128 1 0 "[ . ]" 2
75 1 20 LYS CB 1 28 TYR H 4.000 3.600 4.400 4.173 3.911 4.438 0.038 5 0 "[ . ]" 2
76 1 20 LYS H 1 28 TYR CB 4.000 3.700 4.300 3.861 3.688 4.137 0.012 7 0 "[ . ]" 2
77 1 20 LYS CB 1 28 TYR CB 4.600 4.200 5.000 4.842 4.181 5.194 0.194 2 0 "[ . ]" 2
78 1 22 GLN CB 1 26 ARG H 4.000 3.600 4.400 3.634 3.474 3.850 0.126 7 0 "[ . ]" 2
79 1 22 GLN H 1 26 ARG CB 4.100 3.800 4.400 4.318 4.009 4.450 0.050 4 0 "[ . ]" 2
80 1 22 GLN CB 1 26 ARG CB 4.600 4.200 5.000 4.430 4.142 4.639 0.058 3 0 "[ . ]" 2
81 1 31 ASN H 1 36 THR CB 4.000 3.600 4.400 4.096 3.622 4.333 . 0 0 "[ . ]" 2
82 1 31 ASN CB 1 36 THR H 4.000 3.700 4.300 3.896 3.671 4.385 0.085 7 0 "[ . ]" 2
83 1 31 ASN CB 1 36 THR CB 4.600 4.200 5.000 4.753 4.196 5.089 0.089 3 0 "[ . ]" 2
84 1 29 PHE H 1 38 GLN CB 4.000 3.600 4.400 4.255 4.068 4.423 0.023 3 0 "[ . ]" 2
85 1 29 PHE CB 1 38 GLN H 4.000 3.700 4.300 4.126 3.547 4.537 0.237 4 0 "[ . ]" 2
86 1 29 PHE CB 1 38 GLN CB 4.600 4.200 5.000 4.936 4.161 5.313 0.313 3 0 "[ . ]" 2
87 1 62 GLU CB 1 74 VAL H 4.000 3.600 4.400 4.447 4.372 4.515 0.115 7 0 "[ . ]" 2
88 1 62 GLU H 1 74 VAL CB 3.800 3.400 4.200 3.545 3.469 3.887 . 0 0 "[ . ]" 2
89 1 62 GLU CB 1 74 VAL CB 3.800 3.400 4.200 4.288 4.080 4.479 0.279 7 0 "[ . ]" 2
90 1 64 ARG CB 1 72 PHE H 4.000 3.600 4.400 4.031 3.917 4.274 . 0 0 "[ . ]" 2
91 1 64 ARG H 1 72 PHE CB 4.000 3.700 4.300 3.880 3.685 4.010 0.015 5 0 "[ . ]" 2
92 1 64 ARG CB 1 72 PHE CB 4.600 4.200 5.000 4.491 4.141 5.161 0.161 4 0 "[ . ]" 2
93 1 66 THR CB 1 70 GLU H 4.000 3.600 4.400 3.943 3.808 4.136 . 0 0 "[ . ]" 2
94 1 66 THR H 1 70 GLU CB 4.100 3.800 4.400 4.311 4.066 4.507 0.107 2 0 "[ . ]" 2
95 1 66 THR CB 1 70 GLU CB 4.600 4.200 5.000 4.844 4.683 4.903 . 0 0 "[ . ]" 2
96 1 75 ASP H 1 80 ARG CB 4.000 3.600 4.400 4.191 3.978 4.415 0.015 6 0 "[ . ]" 2
97 1 75 ASP CB 1 80 ARG H 4.000 3.700 4.300 3.822 3.637 4.047 0.063 3 0 "[ . ]" 2
98 1 75 ASP CB 1 80 ARG CB 4.600 4.200 5.000 4.652 4.319 5.107 0.107 1 0 "[ . ]" 2
99 1 73 PHE H 1 82 THR CB 4.000 3.600 4.400 4.497 4.330 4.556 0.156 5 0 "[ . ]" 2
100 1 73 PHE CB 1 82 THR H 4.000 3.700 4.300 3.817 3.668 4.024 0.032 7 0 "[ . ]" 2
101 1 73 PHE CB 1 82 THR CB 4.600 4.200 5.000 4.769 4.375 5.060 0.060 3 0 "[ . ]" 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 18
_Distance_constraint_stats_list.Viol_count 2
_Distance_constraint_stats_list.Viol_total 2.442
_Distance_constraint_stats_list.Viol_max 0.319
_Distance_constraint_stats_list.Viol_rms 0.0286
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0028
_Distance_constraint_stats_list.Viol_average_violations_only 0.1744
_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 7 MET 0.000 0.000 . 0 "[ . ]"
1 8 ASP 0.000 0.000 . 0 "[ . ]"
1 20 LYS 0.000 0.000 . 0 "[ . ]"
1 22 GLN 0.000 0.000 . 0 "[ . ]"
1 25 ASN 0.000 0.000 . 0 "[ . ]"
1 26 ARG 0.000 0.000 . 0 "[ . ]"
1 28 TYR 0.000 0.000 . 0 "[ . ]"
1 34 ASN 0.000 0.000 . 0 "[ . ]"
1 35 ARG 0.000 0.000 . 0 "[ . ]"
1 40 GLU 0.000 0.000 . 0 "[ . ]"
1 41 ASP 0.000 0.000 . 0 "[ . ]"
1 44 THR 0.000 0.000 . 0 "[ . ]"
1 45 GLN 0.349 0.319 7 0 "[ . ]"
1 47 GLN 0.000 0.000 . 0 "[ . ]"
1 48 GLU 0.000 0.000 . 0 "[ . ]"
1 49 VAL 0.349 0.319 7 0 "[ . ]"
1 51 LEU 0.000 0.000 . 0 "[ . ]"
1 52 ILE 0.000 0.000 . 0 "[ . ]"
1 54 GLU 0.349 0.319 7 0 "[ . ]"
1 62 GLU 0.000 0.000 . 0 "[ . ]"
1 63 ILE 0.000 0.000 . 0 "[ . ]"
1 64 ARG 0.000 0.000 . 0 "[ . ]"
1 67 ALA 0.000 0.000 . 0 "[ . ]"
1 70 GLU 0.000 0.000 . 0 "[ . ]"
1 71 ARG 0.000 0.000 . 0 "[ . ]"
1 72 PHE 0.000 0.000 . 0 "[ . ]"
1 73 PHE 0.000 0.000 . 0 "[ . ]"
1 74 VAL 0.000 0.000 . 0 "[ . ]"
1 75 ASP 0.000 0.000 . 0 "[ . ]"
1 79 ARG 0.000 0.000 . 0 "[ . ]"
1 80 ARG 0.000 0.000 . 0 "[ . ]"
1 82 THR 0.000 0.000 . 0 "[ . ]"
1 84 GLU 0.000 0.000 . 0 "[ . ]"
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 62 GLU H 1 64 ARG H 6.000 . 6.000 4.414 4.006 4.730 . 0 0 "[ . ]" 3
2 1 71 ARG H 1 71 ARG HE 4.100 . 6.000 3.306 2.080 4.406 . 0 0 "[ . ]" 3
3 1 22 GLN H 1 22 GLN HG2 5.100 . 6.000 3.501 2.904 3.857 . 0 0 "[ . ]" 3
4 1 40 GLU HA 1 41 ASP H 2.800 . 3.800 3.349 3.225 3.443 . 0 0 "[ . ]" 3
5 1 62 GLU H 1 75 ASP H 5.400 . 6.000 3.831 3.669 3.961 . 0 0 "[ . ]" 3
6 1 62 GLU H 1 63 ILE H 4.800 . 6.000 4.155 4.126 4.186 . 0 0 "[ . ]" 3
7 1 73 PHE H 1 84 GLU H 3.800 . 5.600 4.851 4.506 5.263 . 0 0 "[ . ]" 3
8 1 47 GLN H 1 48 GLU H 2.700 . 3.600 2.591 2.032 3.355 . 0 0 "[ . ]" 3
9 1 47 GLN HA 1 48 GLU H 2.400 . 3.100 2.464 2.173 2.806 . 0 0 "[ . ]" 3
10 1 72 PHE H 1 73 PHE H 5.000 . 6.000 4.444 4.293 4.560 . 0 0 "[ . ]" 3
11 1 7 MET HA 1 8 ASP H 2.400 . 3.100 2.406 2.028 2.760 . 0 0 "[ . ]" 3
12 1 45 GLN HG2 1 49 VAL H 2.600 . 6.000 5.345 3.897 6.319 0.319 7 0 "[ . ]" 3
13 1 44 THR HA 1 45 GLN H 2.400 . 3.100 2.378 2.165 2.483 . 0 0 "[ . ]" 3
14 1 20 LYS H 1 28 TYR H 5.400 . 6.000 2.754 2.477 3.027 . 0 0 "[ . ]" 3
15 1 63 ILE HA 1 70 GLU H 2.700 . 6.000 5.401 5.150 5.479 . 0 0 "[ . ]" 3
16 1 79 ARG HA 1 80 ARG H 3.100 . 4.300 2.209 2.122 2.383 . 0 0 "[ . ]" 3
17 1 34 ASN HA 1 35 ARG H 4.400 . 6.000 2.909 2.776 3.072 . 0 0 "[ . ]" 3
18 1 22 GLN HG2 1 25 ASN H 5.900 . 6.000 4.049 3.403 4.651 . 0 0 "[ . ]" 3
stop_
save_
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