NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
556147 |
2m38   |
17934 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m38
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 361
_Distance_constraint_stats_list.Viol_count 995
_Distance_constraint_stats_list.Viol_total 1821.676
_Distance_constraint_stats_list.Viol_max 0.436
_Distance_constraint_stats_list.Viol_rms 0.0419
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0126
_Distance_constraint_stats_list.Viol_average_violations_only 0.0915
_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 15 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 ALA 3.353 0.253 7 0 "[ . 1 . 2]"
1 17 GLN 4.193 0.255 12 0 "[ . 1 . 2]"
1 18 SER 5.575 0.255 12 0 "[ . 1 . 2]"
1 19 CYS 4.022 0.265 13 0 "[ . 1 . 2]"
1 20 ASP 0.925 0.136 9 0 "[ . 1 . 2]"
1 21 TYR 0.303 0.124 15 0 "[ . 1 . 2]"
1 22 LYS 1.291 0.220 2 0 "[ . 1 . 2]"
1 23 ALA 4.042 0.436 17 0 "[ . 1 . 2]"
1 24 ALA 5.636 0.229 7 0 "[ . 1 . 2]"
1 25 TYR 1.150 0.122 13 0 "[ . 1 . 2]"
1 26 LEU 6.535 0.325 19 0 "[ . 1 . 2]"
1 27 GLY 4.019 0.345 2 0 "[ . 1 . 2]"
1 28 SER 0.045 0.024 1 0 "[ . 1 . 2]"
1 29 MET 6.040 0.345 2 0 "[ . 1 . 2]"
1 30 LEU 5.259 0.325 14 0 "[ . 1 . 2]"
1 31 ILE 5.389 0.325 14 0 "[ . 1 . 2]"
1 33 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 LEU 1.038 0.302 17 0 "[ . 1 . 2]"
1 35 ARG 0.056 0.023 20 0 "[ . 1 . 2]"
1 36 GLY 0.130 0.078 1 0 "[ . 1 . 2]"
1 37 THR 2.326 0.200 1 0 "[ . 1 . 2]"
1 38 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 THR 1.979 0.200 1 0 "[ . 1 . 2]"
1 41 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 ASP 0.185 0.072 8 0 "[ . 1 . 2]"
1 43 ALA 1.848 0.190 12 0 "[ . 1 . 2]"
1 44 CYS 0.108 0.068 5 0 "[ . 1 . 2]"
1 45 ALA 0.197 0.072 8 0 "[ . 1 . 2]"
1 46 LYS 0.012 0.012 6 0 "[ . 1 . 2]"
1 47 MET 2.070 0.163 5 0 "[ . 1 . 2]"
1 48 ARG 2.433 0.299 13 0 "[ . 1 . 2]"
1 49 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 50 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 51 CYS 0.614 0.147 18 0 "[ . 1 . 2]"
1 55 THR 2.908 0.335 19 0 "[ . 1 . 2]"
1 57 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 58 MET 2.908 0.335 19 0 "[ . 1 . 2]"
1 61 VAL 1.756 0.206 1 0 "[ . 1 . 2]"
1 63 THR 0.588 0.125 12 0 "[ . 1 . 2]"
1 64 ILE 4.134 0.266 9 0 "[ . 1 . 2]"
1 65 ILE 1.224 0.220 2 0 "[ . 1 . 2]"
1 66 LEU 8.851 0.436 17 0 "[ . 1 . 2]"
1 67 SER 5.642 0.356 19 0 "[ . 1 . 2]"
1 68 VAL 5.562 0.356 19 0 "[ . 1 . 2]"
1 69 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 70 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 71 LYS 0.769 0.137 19 0 "[ . 1 . 2]"
1 72 GLY 0.106 0.042 3 0 "[ . 1 . 2]"
1 73 VAL 3.317 0.227 9 0 "[ . 1 . 2]"
1 74 LYS 2.264 0.227 9 0 "[ . 1 . 2]"
1 75 PHE 2.741 0.201 15 0 "[ . 1 . 2]"
1 76 ILE 4.775 0.217 10 0 "[ . 1 . 2]"
1 77 ASP 1.475 0.198 1 0 "[ . 1 . 2]"
1 78 ALA 0.033 0.033 1 0 "[ . 1 . 2]"
1 79 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 80 ASN 1.872 0.198 8 0 "[ . 1 . 2]"
1 81 LYS 0.008 0.008 12 0 "[ . 1 . 2]"
1 82 ASN 2.395 0.268 9 0 "[ . 1 . 2]"
1 83 ILE 0.065 0.040 15 0 "[ . 1 . 2]"
1 84 ILE 4.172 0.268 9 0 "[ . 1 . 2]"
1 85 ALA 1.777 0.215 2 0 "[ . 1 . 2]"
1 87 HIS 1.234 0.276 20 0 "[ . 1 . 2]"
1 88 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 89 ILE 0.807 0.137 19 0 "[ . 1 . 2]"
1 90 ARG 0.110 0.110 7 0 "[ . 1 . 2]"
1 91 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 92 ILE 2.563 0.196 19 0 "[ . 1 . 2]"
1 93 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 94 CYS 0.521 0.287 5 0 "[ . 1 . 2]"
1 95 ALA 0.537 0.136 5 0 "[ . 1 . 2]"
1 96 ALA 1.597 0.285 8 0 "[ . 1 . 2]"
1 97 GLN 0.761 0.220 17 0 "[ . 1 . 2]"
1 98 ASP 0.066 0.066 5 0 "[ . 1 . 2]"
1 99 PRO 0.456 0.122 14 0 "[ . 1 . 2]"
1 100 GLU 2.172 0.133 9 0 "[ . 1 . 2]"
1 101 ASP 1.717 0.133 9 0 "[ . 1 . 2]"
1 102 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 103 SER 1.252 0.250 9 0 "[ . 1 . 2]"
1 104 THR 1.329 0.173 10 0 "[ . 1 . 2]"
1 105 PHE 1.357 0.241 20 0 "[ . 1 . 2]"
1 106 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 107 TYR 0.091 0.048 12 0 "[ . 1 . 2]"
1 108 ILE 7.420 0.302 17 0 "[ . 1 . 2]"
1 109 THR 6.199 0.276 20 0 "[ . 1 . 2]"
1 110 LYS 0.023 0.023 14 0 "[ . 1 . 2]"
1 111 ASP 0.049 0.049 19 0 "[ . 1 . 2]"
1 112 LEU 0.049 0.049 19 0 "[ . 1 . 2]"
1 113 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 114 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 116 HIS 0.944 0.167 20 0 "[ . 1 . 2]"
1 117 HIS 0.090 0.045 7 0 "[ . 1 . 2]"
1 118 TYR 0.252 0.116 1 0 "[ . 1 . 2]"
1 119 CYS 0.994 0.117 17 0 "[ . 1 . 2]"
1 120 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 121 VAL 0.493 0.068 5 0 "[ . 1 . 2]"
1 122 PHE 0.805 0.151 7 0 "[ . 1 . 2]"
1 123 THR 5.333 0.325 19 0 "[ . 1 . 2]"
1 124 ALA 1.783 0.173 10 0 "[ . 1 . 2]"
1 125 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 126 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 127 VAL 0.252 0.185 9 0 "[ . 1 . 2]"
1 128 ASN 0.047 0.038 17 0 "[ . 1 . 2]"
1 129 LEU 0.216 0.047 10 0 "[ . 1 . 2]"
1 130 ALA 0.593 0.250 9 0 "[ . 1 . 2]"
1 131 ALA 0.023 0.013 14 0 "[ . 1 . 2]"
1 132 GLU 0.864 0.229 7 0 "[ . 1 . 2]"
1 133 ILE 0.941 0.147 6 0 "[ . 1 . 2]"
1 134 ILE 1.774 0.220 17 0 "[ . 1 . 2]"
1 135 LEU 0.958 0.229 7 0 "[ . 1 . 2]"
1 136 THR 2.619 0.265 13 0 "[ . 1 . 2]"
1 137 LEU 2.005 0.143 14 0 "[ . 1 . 2]"
1 138 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 139 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 140 ALA 0.630 0.143 14 0 "[ . 1 . 2]"
1 141 PHE 0.065 0.065 2 0 "[ . 1 . 2]"
1 142 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 143 VAL 0.065 0.065 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 16 ALA H 1 18 SER H 3.390 . 3.390 3.233 1.927 3.643 0.253 7 0 "[ . 1 . 2]" 1
2 1 15 ILE MG 1 16 ALA H 4.520 . 4.520 3.273 2.471 4.179 . 0 0 "[ . 1 . 2]" 1
3 1 19 CYS H 1 68 VAL H 4.230 . 4.230 3.220 2.966 3.618 . 0 0 "[ . 1 . 2]" 1
4 1 18 SER HA 1 19 CYS H 4.100 . 4.100 2.253 2.090 2.508 . 0 0 "[ . 1 . 2]" 1
5 1 18 SER HB2 1 19 CYS H 3.500 . 3.500 3.276 2.572 3.723 0.223 19 0 "[ . 1 . 2]" 1
6 1 19 CYS H 1 68 VAL MG2 4.320 . 4.320 4.144 3.571 4.347 0.027 6 0 "[ . 1 . 2]" 1
7 1 19 CYS HB2 1 20 ASP H 4.300 . 4.300 3.982 2.585 4.436 0.136 9 0 "[ . 1 . 2]" 1
8 1 21 TYR H 1 66 LEU H 4.200 . 4.200 3.324 2.955 3.624 . 0 0 "[ . 1 . 2]" 1
9 1 23 ALA H 1 64 ILE H 4.030 . 4.030 3.181 2.793 3.556 . 0 0 "[ . 1 . 2]" 1
10 1 22 LYS HA 1 23 ALA H 2.400 . 2.400 2.118 2.088 2.176 . 0 0 "[ . 1 . 2]" 1
11 1 21 TYR HB3 1 22 LYS H 3.920 . 3.920 2.561 2.015 3.400 . 0 0 "[ . 1 . 2]" 1
12 1 21 TYR HB2 1 22 LYS H 4.170 . 4.170 3.693 3.242 4.221 0.051 6 0 "[ . 1 . 2]" 1
13 1 23 ALA HA 1 24 ALA H 2.450 . 2.450 2.508 2.431 2.605 0.155 12 0 "[ . 1 . 2]" 1
14 1 24 ALA H 1 123 THR MG 4.940 . 4.940 4.743 3.472 5.169 0.229 7 0 "[ . 1 . 2]" 1
15 1 24 ALA HA 1 25 TYR H 2.790 . 2.790 2.145 2.079 2.188 . 0 0 "[ . 1 . 2]" 1
16 1 24 ALA MB 1 25 TYR H 3.180 . 3.180 3.145 2.997 3.302 0.122 13 0 "[ . 1 . 2]" 1
17 1 25 TYR H 1 64 ILE MG 3.340 . 3.340 2.668 2.158 2.997 . 0 0 "[ . 1 . 2]" 1
18 1 26 LEU H 1 27 GLY H 3.400 . 3.400 2.665 2.539 2.802 . 0 0 "[ . 1 . 2]" 1
19 1 26 LEU H 1 122 PHE HA 4.230 . 4.230 2.185 1.984 2.489 . 0 0 "[ . 1 . 2]" 1
20 1 25 TYR HA 1 26 LEU H 2.980 . 2.980 2.204 2.129 2.250 . 0 0 "[ . 1 . 2]" 1
21 1 27 GLY H 1 28 SER H 5.040 . 5.040 4.298 4.188 4.356 . 0 0 "[ . 1 . 2]" 1
22 1 27 GLY HA2 1 28 SER H 2.560 . 2.560 2.277 2.164 2.424 . 0 0 "[ . 1 . 2]" 1
23 1 28 SER HA 1 29 MET H 2.630 . 2.630 2.168 2.131 2.216 . 0 0 "[ . 1 . 2]" 1
24 1 28 SER HB2 1 29 MET H 5.030 . 5.030 3.984 3.393 4.450 . 0 0 "[ . 1 . 2]" 1
25 1 31 ILE H 1 118 TYR HA 3.940 . 3.940 3.206 2.803 3.825 . 0 0 "[ . 1 . 2]" 1
26 1 30 LEU HA 1 31 ILE H 2.560 . 2.560 2.119 2.080 2.163 . 0 0 "[ . 1 . 2]" 1
27 1 33 GLU HA 1 34 LEU H 3.450 . 3.450 2.181 2.097 2.580 . 0 0 "[ . 1 . 2]" 1
28 1 35 ARG HA 1 36 GLY H 3.440 . 3.440 2.448 2.096 2.940 . 0 0 "[ . 1 . 2]" 1
29 1 34 LEU MD1 1 36 GLY H 5.500 . 5.500 3.370 1.722 5.481 0.078 1 0 "[ . 1 . 2]" 1
30 1 38 GLU H 1 39 SER H 3.170 . 3.170 2.612 2.382 2.773 . 0 0 "[ . 1 . 2]" 1
31 1 41 GLN H 1 42 ASP H 3.680 . 3.680 2.604 2.459 2.801 . 0 0 "[ . 1 . 2]" 1
32 1 40 THR MG 1 41 GLN H 4.100 . 4.100 3.930 3.597 4.040 . 0 0 "[ . 1 . 2]" 1
33 1 43 ALA MB 1 44 CYS H 3.080 . 3.080 2.418 2.240 2.581 . 0 0 "[ . 1 . 2]" 1
34 1 45 ALA H 1 46 LYS H 3.390 . 3.390 2.753 2.638 2.965 . 0 0 "[ . 1 . 2]" 1
35 1 44 CYS H 1 45 ALA H 3.080 . 3.080 2.887 2.756 2.976 . 0 0 "[ . 1 . 2]" 1
36 1 44 CYS HB3 1 45 ALA H 3.730 . 3.730 2.447 2.194 3.464 . 0 0 "[ . 1 . 2]" 1
37 1 46 LYS H 1 47 MET H 3.450 . 3.450 2.853 2.660 2.978 . 0 0 "[ . 1 . 2]" 1
38 1 45 ALA MB 1 46 LYS H 2.760 . 2.760 2.511 2.221 2.772 0.012 6 0 "[ . 1 . 2]" 1
39 1 47 MET H 1 48 ARG H 2.810 . 2.810 2.608 2.466 2.755 . 0 0 "[ . 1 . 2]" 1
40 1 76 ILE MG 1 80 ASN H 5.500 . 5.500 5.593 5.492 5.698 0.198 8 0 "[ . 1 . 2]" 1
41 1 49 ALA H 1 50 ASN H 3.090 . 3.090 2.488 2.227 2.667 . 0 0 "[ . 1 . 2]" 1
42 1 57 GLN HA 1 58 MET H 4.810 . 4.810 2.770 2.102 3.534 . 0 0 "[ . 1 . 2]" 1
43 1 24 ALA HA 1 64 ILE H 3.920 . 3.920 3.036 2.673 3.330 . 0 0 "[ . 1 . 2]" 1
44 1 65 ILE HA 1 66 LEU H 2.780 . 2.780 2.090 2.055 2.159 . 0 0 "[ . 1 . 2]" 1
45 1 67 SER H 1 74 LYS H 5.070 . 5.070 3.720 3.319 3.990 . 0 0 "[ . 1 . 2]" 1
46 1 67 SER HA 1 68 VAL H 2.680 . 2.680 2.108 2.050 2.188 . 0 0 "[ . 1 . 2]" 1
47 1 68 VAL HA 1 69 SER H 2.590 . 2.590 2.122 2.088 2.184 . 0 0 "[ . 1 . 2]" 1
48 1 69 SER HA 1 70 ALA H 3.190 . 3.190 2.385 2.263 2.611 . 0 0 "[ . 1 . 2]" 1
49 1 71 LYS HA 1 72 GLY H 3.340 . 3.340 3.229 3.016 3.382 0.042 3 0 "[ . 1 . 2]" 1
50 1 73 VAL HA 1 74 LYS H 2.580 . 2.580 2.144 2.085 2.207 . 0 0 "[ . 1 . 2]" 1
51 1 73 VAL MG2 1 74 LYS H 3.800 . 3.800 3.738 2.594 4.027 0.227 9 0 "[ . 1 . 2]" 1
52 1 75 PHE H 1 85 ALA H 4.010 . 4.010 3.248 2.929 3.556 . 0 0 "[ . 1 . 2]" 1
53 1 74 LYS HA 1 75 PHE H 2.580 . 2.580 2.153 2.073 2.242 . 0 0 "[ . 1 . 2]" 1
54 1 75 PHE HA 1 76 ILE H 3.080 . 3.080 2.166 2.107 2.206 . 0 0 "[ . 1 . 2]" 1
55 1 76 ILE HA 1 77 ASP H 2.880 . 2.880 2.237 2.184 2.334 . 0 0 "[ . 1 . 2]" 1
56 1 77 ASP H 1 83 ILE HA 4.300 . 4.300 3.530 3.151 4.133 . 0 0 "[ . 1 . 2]" 1
57 1 76 ILE HB 1 77 ASP H 3.710 . 3.710 3.774 3.605 3.908 0.198 1 0 "[ . 1 . 2]" 1
58 1 76 ILE MG 1 77 ASP H 3.530 . 3.530 2.238 2.070 2.370 . 0 0 "[ . 1 . 2]" 1
59 1 77 ASP HA 1 78 ALA H 2.540 . 2.540 2.268 2.192 2.355 . 0 0 "[ . 1 . 2]" 1
60 1 79 THR H 1 80 ASN H 3.320 . 3.320 2.553 2.116 2.851 . 0 0 "[ . 1 . 2]" 1
61 1 80 ASN H 1 81 LYS H 2.690 . 2.690 2.078 1.889 2.424 . 0 0 "[ . 1 . 2]" 1
62 1 79 THR H 1 81 LYS H 4.090 . 4.090 3.318 2.863 3.588 . 0 0 "[ . 1 . 2]" 1
63 1 80 ASN HA 1 81 LYS H 4.130 . 4.130 3.210 2.927 3.402 . 0 0 "[ . 1 . 2]" 1
64 1 76 ILE MG 1 81 LYS H 4.460 . 4.460 4.225 3.912 4.468 0.008 12 0 "[ . 1 . 2]" 1
65 1 76 ILE MG 1 82 ASN H 4.520 . 4.520 3.595 2.640 3.931 . 0 0 "[ . 1 . 2]" 1
66 1 84 ILE H 1 85 ALA H 3.170 . 3.170 2.667 2.395 2.979 . 0 0 "[ . 1 . 2]" 1
67 1 83 ILE HA 1 84 ILE H 2.620 . 2.620 2.139 2.090 2.221 . 0 0 "[ . 1 . 2]" 1
68 1 84 ILE HB 1 85 ALA H 3.530 . 3.530 2.372 2.068 2.733 . 0 0 "[ . 1 . 2]" 1
69 1 84 ILE MD 1 85 ALA H 4.250 . 4.250 4.291 3.975 4.465 0.215 2 0 "[ . 1 . 2]" 1
70 1 87 HIS HA 1 88 GLU H 3.160 . 3.160 2.357 2.172 2.652 . 0 0 "[ . 1 . 2]" 1
71 1 87 HIS HB2 1 88 GLU H 4.990 . 4.990 3.704 2.378 4.135 . 0 0 "[ . 1 . 2]" 1
72 1 90 ARG HA 1 91 ASN H 3.520 . 3.520 3.372 3.211 3.475 . 0 0 "[ . 1 . 2]" 1
73 1 89 ILE MG 1 90 ARG H 3.490 . 3.490 2.446 1.973 3.600 0.110 7 0 "[ . 1 . 2]" 1
74 1 91 ASN H 1 92 ILE H 2.950 . 2.950 2.354 2.244 2.544 . 0 0 "[ . 1 . 2]" 1
75 1 93 SER H 1 94 CYS H 4.170 . 4.170 2.352 2.028 2.884 . 0 0 "[ . 1 . 2]" 1
76 1 92 ILE HA 1 93 SER H 2.890 . 2.890 2.137 2.084 2.250 . 0 0 "[ . 1 . 2]" 1
77 1 92 ILE MG 1 93 SER H 4.370 . 4.370 2.825 2.373 3.193 . 0 0 "[ . 1 . 2]" 1
78 1 94 CYS H 1 95 ALA H 5.150 . 5.150 4.328 4.102 4.389 . 0 0 "[ . 1 . 2]" 1
79 1 96 ALA H 1 107 TYR HA 3.830 . 3.830 2.711 2.277 3.022 . 0 0 "[ . 1 . 2]" 1
80 1 96 ALA H 1 134 ILE MD 4.210 . 4.210 3.677 3.017 4.199 . 0 0 "[ . 1 . 2]" 1
81 1 96 ALA HA 1 97 GLN H 2.670 . 2.670 2.490 2.138 2.720 0.050 11 0 "[ . 1 . 2]" 1
82 1 96 ALA MB 1 97 GLN H 3.000 . 3.000 2.235 1.890 2.988 . 0 0 "[ . 1 . 2]" 1
83 1 98 ASP H 1 105 PHE HA 3.830 . 3.830 3.070 2.416 3.471 . 0 0 "[ . 1 . 2]" 1
84 1 97 GLN HA 1 98 ASP H 3.120 . 3.120 2.466 2.269 2.585 . 0 0 "[ . 1 . 2]" 1
85 1 97 GLN HB2 1 98 ASP H 2.780 . 2.780 2.385 2.083 2.846 0.066 5 0 "[ . 1 . 2]" 1
86 1 97 GLN HB3 1 98 ASP H 4.190 . 4.190 3.735 3.557 4.024 . 0 0 "[ . 1 . 2]" 1
87 1 100 GLU H 1 101 ASP H 2.640 . 2.640 2.208 1.955 2.586 . 0 0 "[ . 1 . 2]" 1
88 1 99 PRO HB2 1 100 GLU H 3.120 . 3.120 2.932 2.429 3.242 0.122 14 0 "[ . 1 . 2]" 1
89 1 100 GLU HA 1 101 ASP H 3.370 . 3.370 3.454 3.339 3.503 0.133 9 0 "[ . 1 . 2]" 1
90 1 101 ASP H 1 102 LEU H 5.000 . 5.000 4.078 3.753 4.368 . 0 0 "[ . 1 . 2]" 1
91 1 105 PHE H 1 122 PHE H 5.040 . 5.040 3.346 3.158 3.546 . 0 0 "[ . 1 . 2]" 1
92 1 104 THR HA 1 105 PHE H 2.590 . 2.590 2.198 2.143 2.368 . 0 0 "[ . 1 . 2]" 1
93 1 105 PHE H 1 123 THR HA 4.070 . 4.070 3.285 2.894 3.546 . 0 0 "[ . 1 . 2]" 1
94 1 105 PHE H 1 123 THR MG 5.020 . 5.020 4.611 4.241 5.261 0.241 20 0 "[ . 1 . 2]" 1
95 1 105 PHE HA 1 106 ALA H 2.620 . 2.620 2.306 2.186 2.527 . 0 0 "[ . 1 . 2]" 1
96 1 97 GLN HA 1 106 ALA H 4.960 . 4.960 2.662 2.287 3.090 . 0 0 "[ . 1 . 2]" 1
97 1 105 PHE HB2 1 106 ALA H 3.920 . 3.920 2.623 2.101 2.910 . 0 0 "[ . 1 . 2]" 1
98 1 107 TYR HA 1 108 ILE H 3.450 . 3.450 2.230 2.142 2.412 . 0 0 "[ . 1 . 2]" 1
99 1 107 TYR HB3 1 108 ILE H 4.000 . 4.000 3.912 3.727 4.048 0.048 12 0 "[ . 1 . 2]" 1
100 1 92 ILE MG 1 108 ILE H 4.440 . 4.440 3.412 3.018 4.020 . 0 0 "[ . 1 . 2]" 1
101 1 108 ILE HA 1 109 THR H 2.860 . 2.860 2.097 2.054 2.142 . 0 0 "[ . 1 . 2]" 1
102 1 109 THR H 1 119 CYS HA 4.070 . 4.070 3.601 3.151 4.179 0.109 1 0 "[ . 1 . 2]" 1
103 1 108 ILE MG 1 109 THR H 2.900 . 2.900 2.766 2.633 3.131 0.231 14 0 "[ . 1 . 2]" 1
104 1 109 THR HA 1 110 LYS H 2.920 . 2.920 2.331 2.152 2.694 . 0 0 "[ . 1 . 2]" 1
105 1 109 THR HB 1 110 LYS H 3.570 . 3.570 2.769 1.860 3.470 . 0 0 "[ . 1 . 2]" 1
106 1 109 THR MG 1 110 LYS H 4.050 . 4.050 3.370 2.303 4.073 0.023 14 0 "[ . 1 . 2]" 1
107 1 110 LYS HA 1 111 ASP H 2.640 . 2.640 2.186 2.076 2.370 . 0 0 "[ . 1 . 2]" 1
108 1 111 ASP HA 1 112 LEU H 2.530 . 2.530 2.203 2.078 2.579 0.049 19 0 "[ . 1 . 2]" 1
109 1 113 LYS H 1 114 SER H 3.210 . 3.210 2.399 2.084 2.605 . 0 0 "[ . 1 . 2]" 1
110 1 116 HIS HA 1 117 HIS H 2.690 . 2.690 2.453 2.143 2.735 0.045 7 0 "[ . 1 . 2]" 1
111 1 109 THR H 1 118 TYR H 4.120 . 4.120 3.418 3.153 4.126 0.006 20 0 "[ . 1 . 2]" 1
112 1 117 HIS HA 1 118 TYR H 2.600 . 2.600 2.131 2.048 2.222 . 0 0 "[ . 1 . 2]" 1
113 1 110 LYS HA 1 118 TYR H 5.040 . 5.040 3.696 2.344 5.008 . 0 0 "[ . 1 . 2]" 1
114 1 108 ILE MG 1 118 TYR H 4.000 . 4.000 3.661 2.954 4.116 0.116 1 0 "[ . 1 . 2]" 1
115 1 29 MET H 1 119 CYS H 3.380 . 3.380 3.406 3.196 3.497 0.117 17 0 "[ . 1 . 2]" 1
116 1 118 TYR HA 1 119 CYS H 2.600 . 2.600 2.137 2.088 2.222 . 0 0 "[ . 1 . 2]" 1
117 1 119 CYS HA 1 120 HIS H 2.830 . 2.830 2.130 2.076 2.176 . 0 0 "[ . 1 . 2]" 1
118 1 121 VAL HA 1 122 PHE H 2.770 . 2.770 2.104 2.054 2.188 . 0 0 "[ . 1 . 2]" 1
119 1 121 VAL MG1 1 122 PHE H 4.500 . 4.500 4.047 3.941 4.236 . 0 0 "[ . 1 . 2]" 1
120 1 122 PHE HA 1 123 THR H 3.210 . 3.210 2.244 2.137 2.445 . 0 0 "[ . 1 . 2]" 1
121 1 122 PHE HB3 1 123 THR H 4.020 . 4.020 2.934 2.487 3.577 . 0 0 "[ . 1 . 2]" 1
122 1 26 LEU MD2 1 123 THR H 5.500 . 5.500 4.232 3.910 4.395 . 0 0 "[ . 1 . 2]" 1
123 1 104 THR HA 1 124 ALA H 4.960 . 4.960 2.793 2.231 3.340 . 0 0 "[ . 1 . 2]" 1
124 1 123 THR HA 1 124 ALA H 2.970 . 2.970 2.198 2.104 2.489 . 0 0 "[ . 1 . 2]" 1
125 1 123 THR MG 1 124 ALA H 4.120 . 4.120 3.843 2.886 4.080 . 0 0 "[ . 1 . 2]" 1
126 1 124 ALA H 1 125 PHE H 5.060 . 5.060 4.527 4.391 4.582 . 0 0 "[ . 1 . 2]" 1
127 1 124 ALA HA 1 125 PHE H 2.940 . 2.940 2.322 2.219 2.436 . 0 0 "[ . 1 . 2]" 1
128 1 124 ALA MB 1 125 PHE H 3.730 . 3.730 2.523 2.298 2.776 . 0 0 "[ . 1 . 2]" 1
129 1 125 PHE H 1 126 ASP H 3.550 . 3.550 2.426 2.248 2.617 . 0 0 "[ . 1 . 2]" 1
130 1 125 PHE HA 1 126 ASP H 3.970 . 3.970 3.285 3.108 3.494 . 0 0 "[ . 1 . 2]" 1
131 1 124 ALA MB 1 126 ASP H 3.380 . 3.380 2.338 2.199 2.700 . 0 0 "[ . 1 . 2]" 1
132 1 127 VAL HB 1 128 ASN H 4.460 . 4.460 2.635 2.325 4.021 . 0 0 "[ . 1 . 2]" 1
133 1 127 VAL MG1 1 128 ASN H 3.480 . 3.480 3.200 2.165 3.518 0.038 17 0 "[ . 1 . 2]" 1
134 1 129 LEU H 1 130 ALA H 3.240 . 3.240 2.758 2.565 2.868 . 0 0 "[ . 1 . 2]" 1
135 1 128 ASN HB3 1 129 LEU H 3.240 . 3.240 2.673 2.569 2.840 . 0 0 "[ . 1 . 2]" 1
136 1 132 GLU H 1 133 ILE H 3.730 . 3.730 2.680 2.522 2.788 . 0 0 "[ . 1 . 2]" 1
137 1 133 ILE H 1 134 ILE H 3.970 . 3.970 2.780 2.625 2.945 . 0 0 "[ . 1 . 2]" 1
138 1 133 ILE HB 1 134 ILE H 3.240 . 3.240 2.483 2.323 2.603 . 0 0 "[ . 1 . 2]" 1
139 1 135 LEU H 1 136 THR H 3.530 . 3.530 2.738 2.637 2.825 . 0 0 "[ . 1 . 2]" 1
140 1 134 ILE H 1 135 LEU H 3.520 . 3.520 2.718 2.631 2.792 . 0 0 "[ . 1 . 2]" 1
141 1 132 GLU HA 1 135 LEU H 4.920 . 4.920 3.419 2.983 3.708 . 0 0 "[ . 1 . 2]" 1
142 1 134 ILE MG 1 135 LEU H 3.580 . 3.580 3.308 3.135 3.598 0.018 14 0 "[ . 1 . 2]" 1
143 1 132 GLU HA 1 136 THR H 3.950 . 3.950 3.894 3.738 3.975 0.025 9 0 "[ . 1 . 2]" 1
144 1 135 LEU HB3 1 136 THR H 3.050 . 3.050 2.495 2.334 3.224 0.174 5 0 "[ . 1 . 2]" 1
145 1 140 ALA H 1 141 PHE H 2.960 . 2.960 2.684 2.565 2.885 . 0 0 "[ . 1 . 2]" 1
146 1 68 VAL MG2 1 137 LEU H 3.580 . 3.580 3.606 3.348 3.693 0.113 18 0 "[ . 1 . 2]" 1
147 1 137 LEU H 1 138 GLY H 3.630 . 3.630 2.751 2.657 2.835 . 0 0 "[ . 1 . 2]" 1
148 1 137 LEU HB3 1 138 GLY H 3.800 . 3.800 3.403 3.208 3.557 . 0 0 "[ . 1 . 2]" 1
149 1 137 LEU HB2 1 138 GLY H 3.780 . 3.780 2.477 2.335 2.575 . 0 0 "[ . 1 . 2]" 1
150 1 142 GLU H 1 143 VAL H 3.210 . 3.210 2.681 2.590 2.824 . 0 0 "[ . 1 . 2]" 1
151 1 141 PHE H 1 142 GLU H 3.670 . 3.670 2.531 2.311 2.810 . 0 0 "[ . 1 . 2]" 1
152 1 48 ARG H 1 49 ALA H 2.950 . 2.950 2.673 2.564 2.789 . 0 0 "[ . 1 . 2]" 1
153 1 16 ALA HA 1 17 GLN H 3.440 . 3.440 3.357 2.366 3.525 0.085 16 0 "[ . 1 . 2]" 1
154 1 16 ALA MB 1 17 GLN H 4.010 . 4.010 2.878 1.908 3.654 . 0 0 "[ . 1 . 2]" 1
155 1 17 GLN HA 1 18 SER H 3.170 . 3.170 3.305 3.012 3.425 0.255 12 0 "[ . 1 . 2]" 1
156 1 19 CYS H 1 136 THR MG 3.790 . 3.790 3.489 2.855 3.878 0.088 20 0 "[ . 1 . 2]" 1
157 1 19 CYS H 1 20 ASP H 4.600 . 4.600 4.225 3.812 4.461 . 0 0 "[ . 1 . 2]" 1
158 1 21 TYR H 1 66 LEU HB3 4.460 . 4.460 3.864 2.996 4.584 0.124 15 0 "[ . 1 . 2]" 1
159 1 23 ALA H 1 66 LEU H 5.470 . 5.470 3.304 2.652 4.212 . 0 0 "[ . 1 . 2]" 1
160 1 25 TYR HA 1 27 GLY H 5.400 . 5.400 4.199 4.029 4.435 . 0 0 "[ . 1 . 2]" 1
161 1 26 LEU HB3 1 27 GLY H 4.500 . 4.500 2.292 2.157 2.443 . 0 0 "[ . 1 . 2]" 1
162 1 26 LEU HB2 1 27 GLY H 4.380 . 4.380 3.689 3.572 3.792 . 0 0 "[ . 1 . 2]" 1
163 1 27 GLY H 1 121 VAL MG1 5.120 . 5.120 2.555 2.223 3.270 . 0 0 "[ . 1 . 2]" 1
164 1 28 SER H 1 29 MET H 5.460 . 5.460 4.123 3.925 4.302 . 0 0 "[ . 1 . 2]" 1
165 1 29 MET H 1 43 ALA MB 5.120 . 5.120 4.214 3.751 4.599 . 0 0 "[ . 1 . 2]" 1
166 1 34 LEU HB2 1 35 ARG H 4.550 . 4.550 4.239 2.785 4.573 0.023 20 0 "[ . 1 . 2]" 1
167 1 28 SER HA 1 121 VAL H 4.470 . 4.470 3.131 2.807 3.506 . 0 0 "[ . 1 . 2]" 1
168 1 44 CYS H 1 121 VAL MG2 5.500 . 5.500 4.123 3.245 4.773 . 0 0 "[ . 1 . 2]" 1
169 1 44 CYS H 1 121 VAL MG1 5.500 . 5.500 4.294 2.971 5.292 . 0 0 "[ . 1 . 2]" 1
170 1 42 ASP HA 1 45 ALA H 4.060 . 4.060 3.991 3.795 4.132 0.072 8 0 "[ . 1 . 2]" 1
171 1 47 MET H 1 49 ALA H 4.510 . 4.510 4.206 3.941 4.463 . 0 0 "[ . 1 . 2]" 1
172 1 63 THR H 1 64 ILE H 4.680 . 4.680 4.502 4.418 4.578 . 0 0 "[ . 1 . 2]" 1
173 1 66 LEU MD2 1 67 SER H 5.500 . 5.500 3.951 3.606 5.020 . 0 0 "[ . 1 . 2]" 1
174 1 67 SER HB2 1 68 VAL H 4.080 . 4.080 4.276 3.874 4.436 0.356 19 0 "[ . 1 . 2]" 1
175 1 72 GLY HA2 1 89 ILE H 3.760 . 3.760 2.415 1.783 3.612 0.017 1 0 "[ . 1 . 2]" 1
176 1 92 ILE HB 1 93 SER H 4.550 . 4.550 4.201 3.902 4.404 . 0 0 "[ . 1 . 2]" 1
177 1 104 THR H 1 124 ALA MB 4.710 . 4.710 4.743 4.417 4.883 0.173 10 0 "[ . 1 . 2]" 1
178 1 109 THR H 1 120 HIS H 5.470 . 5.470 4.141 3.751 4.504 . 0 0 "[ . 1 . 2]" 1
179 1 108 ILE HB 1 109 THR H 5.500 . 5.500 4.018 2.928 4.209 . 0 0 "[ . 1 . 2]" 1
180 1 108 ILE MD 1 109 THR H 4.960 . 4.960 5.069 4.396 5.194 0.234 3 0 "[ . 1 . 2]" 1
181 1 30 LEU MD2 1 116 HIS H 5.080 . 5.080 4.517 3.399 5.247 0.167 20 0 "[ . 1 . 2]" 1
182 1 116 HIS H 1 117 HIS H 5.460 . 5.460 4.424 3.874 4.592 . 0 0 "[ . 1 . 2]" 1
183 1 30 LEU HA 1 119 CYS H 4.630 . 4.630 3.332 3.063 3.794 . 0 0 "[ . 1 . 2]" 1
184 1 108 ILE HA 1 120 HIS H 4.140 . 4.140 3.330 2.931 3.667 . 0 0 "[ . 1 . 2]" 1
185 1 108 ILE MG 1 120 HIS H 5.500 . 5.500 4.798 3.564 5.125 . 0 0 "[ . 1 . 2]" 1
186 1 26 LEU HB3 1 121 VAL H 5.390 . 5.390 4.567 4.298 4.967 . 0 0 "[ . 1 . 2]" 1
187 1 103 SER HB3 1 124 ALA H 4.570 . 4.570 4.479 3.827 4.690 0.120 18 0 "[ . 1 . 2]" 1
188 1 127 VAL HA 1 128 ASN H 4.320 . 4.320 3.556 3.520 3.576 . 0 0 "[ . 1 . 2]" 1
189 1 133 ILE MG 1 134 ILE H 4.260 . 4.260 3.241 3.105 3.331 . 0 0 "[ . 1 . 2]" 1
190 1 133 ILE HA 1 136 THR H 5.320 . 5.320 3.505 3.276 3.769 . 0 0 "[ . 1 . 2]" 1
191 1 139 GLN H 1 140 ALA H 2.880 . 2.880 2.674 2.556 2.815 . 0 0 "[ . 1 . 2]" 1
192 1 138 GLY H 1 139 GLN H 3.610 . 3.610 2.781 2.682 2.938 . 0 0 "[ . 1 . 2]" 1
193 1 135 LEU HA 1 139 GLN H 4.380 . 4.380 3.964 3.692 4.239 . 0 0 "[ . 1 . 2]" 1
194 1 95 ALA MB 1 134 ILE MG . . 3.920 3.208 2.623 3.898 . 0 0 "[ . 1 . 2]" 1
195 1 23 ALA MB 1 24 ALA H 3.340 . 3.340 2.249 2.068 2.489 . 0 0 "[ . 1 . 2]" 1
196 1 133 ILE HA 1 136 THR MG 5.160 . 5.160 4.127 2.320 4.548 . 0 0 "[ . 1 . 2]" 1
197 1 23 ALA MB 1 64 ILE MD 4.170 . 4.170 3.642 3.013 4.234 0.064 7 0 "[ . 1 . 2]" 1
198 1 23 ALA MB 1 66 LEU MD1 3.820 . 3.820 3.118 1.929 4.256 0.436 17 0 "[ . 1 . 2]" 1
199 1 23 ALA MB 1 133 ILE MD 5.500 . 5.500 2.799 2.252 3.286 . 0 0 "[ . 1 . 2]" 1
200 1 24 ALA HA 1 63 THR HA . . 2.950 2.332 2.147 2.581 . 0 0 "[ . 1 . 2]" 1
201 1 24 ALA MB 1 63 THR HA . . 4.130 3.576 3.059 4.015 . 0 0 "[ . 1 . 2]" 1
202 1 24 ALA MB 1 61 VAL MG2 . . 2.630 1.799 1.756 1.889 0.044 7 0 "[ . 1 . 2]" 1
203 1 25 TYR HA 1 123 THR H 4.260 . 4.260 4.224 3.562 4.366 0.106 14 0 "[ . 1 . 2]" 1
204 1 26 LEU MD1 1 123 THR H 4.530 . 4.530 4.474 3.872 4.580 0.050 5 0 "[ . 1 . 2]" 1
205 1 26 LEU MD2 1 122 PHE HA 4.260 . 4.260 4.145 3.246 4.411 0.151 7 0 "[ . 1 . 2]" 1
206 1 26 LEU MD2 1 123 THR HB 4.560 . 4.560 4.286 3.092 4.732 0.172 12 0 "[ . 1 . 2]" 1
207 1 26 LEU MD2 1 51 CYS HB2 5.500 . 5.500 4.713 3.787 5.557 0.057 2 0 "[ . 1 . 2]" 1
208 1 26 LEU MD2 1 121 VAL MG2 . . 2.760 2.282 1.971 2.800 0.040 11 0 "[ . 1 . 2]" 1
209 1 28 SER HA 1 120 HIS HA 3.630 . 3.630 2.267 1.908 2.601 . 0 0 "[ . 1 . 2]" 1
210 1 29 MET HG3 1 43 ALA MB 4.620 . 4.620 4.145 3.320 4.663 0.043 15 0 "[ . 1 . 2]" 1
211 1 29 MET HG2 1 31 ILE MD 4.330 . 4.330 4.019 3.146 4.433 0.103 7 0 "[ . 1 . 2]" 1
212 1 28 SER H 1 29 MET ME 4.920 . 4.920 2.963 2.460 3.375 . 0 0 "[ . 1 . 2]" 1
213 1 27 GLY H 1 29 MET ME 4.120 . 4.120 4.291 3.917 4.465 0.345 2 0 "[ . 1 . 2]" 1
214 1 28 SER HA 1 29 MET ME 3.760 . 3.760 3.371 2.949 3.784 0.024 1 0 "[ . 1 . 2]" 1
215 1 27 GLY HA2 1 29 MET ME 3.740 . 3.740 3.519 3.162 3.844 0.104 11 0 "[ . 1 . 2]" 1
216 1 29 MET ME 1 47 MET HG3 . . 3.540 3.244 2.239 3.690 0.150 12 0 "[ . 1 . 2]" 1
217 1 29 MET ME 1 47 MET ME 3.580 . 3.580 2.108 1.909 2.630 . 0 0 "[ . 1 . 2]" 1
218 1 29 MET ME 1 121 VAL MG1 3.280 . 3.280 3.010 2.065 3.340 0.060 12 0 "[ . 1 . 2]" 1
219 1 30 LEU HA 1 118 TYR HA 3.280 . 3.280 2.539 2.157 3.122 . 0 0 "[ . 1 . 2]" 1
220 1 31 ILE MG 1 34 LEU MD1 . . 4.550 3.689 2.003 4.679 0.129 1 0 "[ . 1 . 2]" 1
221 1 31 ILE MD 1 118 TYR HA 5.500 . 5.500 4.791 4.241 5.397 . 0 0 "[ . 1 . 2]" 1
222 1 30 LEU HA 1 31 ILE MD 3.540 . 3.540 3.760 3.644 3.865 0.325 14 0 "[ . 1 . 2]" 1
223 1 29 MET HB3 1 31 ILE MD 2.910 . 2.910 2.474 1.964 2.774 . 0 0 "[ . 1 . 2]" 1
224 1 37 THR HA 1 96 ALA MB 3.620 . 3.620 3.241 2.710 3.700 0.080 19 0 "[ . 1 . 2]" 1
225 1 37 THR HA 1 40 THR MG 3.050 . 3.050 3.067 2.525 3.250 0.200 1 0 "[ . 1 . 2]" 1
226 1 37 THR HA 1 108 ILE MD 3.840 . 3.840 3.617 2.458 4.005 0.165 8 0 "[ . 1 . 2]" 1
227 1 95 ALA MB 1 107 TYR HA 4.890 . 4.890 3.639 3.297 4.043 . 0 0 "[ . 1 . 2]" 1
228 1 95 ALA MB 1 107 TYR HB3 3.950 . 3.950 2.951 2.414 3.517 . 0 0 "[ . 1 . 2]" 1
229 1 95 ALA MB 1 107 TYR HB2 4.020 . 4.020 3.175 2.652 3.636 . 0 0 "[ . 1 . 2]" 1
230 1 29 MET HG2 1 43 ALA MB 3.580 . 3.580 3.045 2.140 3.649 0.069 9 0 "[ . 1 . 2]" 1
231 1 31 ILE MD 1 43 ALA MB 2.820 . 2.820 2.622 2.076 3.010 0.190 12 0 "[ . 1 . 2]" 1
232 1 44 CYS HA 1 121 VAL MG1 3.710 . 3.710 3.118 2.490 3.750 0.040 5 0 "[ . 1 . 2]" 1
233 1 43 ALA MB 1 47 MET ME . . 2.780 2.422 1.865 2.943 0.163 5 0 "[ . 1 . 2]" 1
234 1 26 LEU MD2 1 47 MET ME 3.180 . 3.180 2.742 2.074 3.280 0.100 8 0 "[ . 1 . 2]" 1
235 1 26 LEU MD1 1 48 ARG HA 4.250 . 4.250 3.813 3.414 4.270 0.020 8 0 "[ . 1 . 2]" 1
236 1 26 LEU MD1 1 51 CYS HB2 4.500 . 4.500 3.352 2.368 4.524 0.024 7 0 "[ . 1 . 2]" 1
237 1 55 THR HB 1 58 MET ME 3.790 . 3.790 3.914 3.479 4.125 0.335 19 0 "[ . 1 . 2]" 1
238 1 26 LEU HA 1 61 VAL HB 5.110 . 5.110 3.523 3.192 4.085 . 0 0 "[ . 1 . 2]" 1
239 1 24 ALA MB 1 61 VAL MG1 3.870 . 3.870 3.849 2.684 4.076 0.206 1 0 "[ . 1 . 2]" 1
240 1 68 VAL MG1 1 133 ILE MG 4.020 . 4.020 2.929 2.246 3.560 . 0 0 "[ . 1 . 2]" 1
241 1 92 ILE HA 1 109 THR MG 3.380 . 3.380 2.109 1.873 2.433 . 0 0 "[ . 1 . 2]" 1
242 1 92 ILE MD 1 109 THR MG . . 3.180 3.251 3.150 3.376 0.196 19 0 "[ . 1 . 2]" 1
243 1 47 MET ME 1 121 VAL MG1 3.930 . 3.930 1.869 1.772 1.964 0.028 13 0 "[ . 1 . 2]" 1
244 1 24 ALA HA 1 63 THR MG . . 3.590 3.592 3.434 3.715 0.125 12 0 "[ . 1 . 2]" 1
245 1 64 ILE MD 1 75 PHE HA 5.130 . 5.130 2.423 1.943 3.493 . 0 0 "[ . 1 . 2]" 1
246 1 64 ILE MD 1 75 PHE HB2 3.230 . 3.230 3.217 2.946 3.346 0.116 9 0 "[ . 1 . 2]" 1
247 1 64 ILE MD 1 66 LEU HB2 4.550 . 4.550 4.004 3.052 4.740 0.190 7 0 "[ . 1 . 2]" 1
248 1 64 ILE MD 1 66 LEU MD1 3.450 . 3.450 3.541 2.704 3.716 0.266 9 0 "[ . 1 . 2]" 1
249 1 22 LYS HA 1 65 ILE HA 3.410 . 3.410 2.316 2.113 2.553 . 0 0 "[ . 1 . 2]" 1
250 1 22 LYS HA 1 65 ILE MD 4.830 . 4.830 4.742 4.084 5.050 0.220 2 0 "[ . 1 . 2]" 1
251 1 65 ILE MD 1 78 ALA HA 3.360 . 3.360 2.633 2.169 3.338 . 0 0 "[ . 1 . 2]" 1
252 1 66 LEU MD1 1 75 PHE HB3 5.500 . 5.500 4.929 4.020 5.665 0.165 3 0 "[ . 1 . 2]" 1
253 1 21 TYR HB2 1 66 LEU MD1 5.150 . 5.150 4.222 3.150 5.183 0.033 9 0 "[ . 1 . 2]" 1
254 1 66 LEU MD1 1 133 ILE MG 3.130 . 3.130 2.675 2.287 3.197 0.067 15 0 "[ . 1 . 2]" 1
255 1 66 LEU MD2 1 75 PHE HB2 4.610 . 4.610 4.547 3.696 4.811 0.201 15 0 "[ . 1 . 2]" 1
256 1 23 ALA MB 1 66 LEU MD2 3.450 . 3.450 2.765 2.034 3.619 0.169 10 0 "[ . 1 . 2]" 1
257 1 64 ILE MD 1 66 LEU MD2 . . 5.220 1.966 1.800 2.624 . 0 0 "[ . 1 . 2]" 1
258 1 68 VAL MG2 1 137 LEU HA 3.540 . 3.540 2.739 2.197 3.246 . 0 0 "[ . 1 . 2]" 1
259 1 68 VAL MG2 1 136 THR MG 2.770 . 2.770 2.251 2.010 2.439 . 0 0 "[ . 1 . 2]" 1
260 1 68 VAL MG2 1 137 LEU MD2 4.000 . 4.000 1.962 1.881 2.104 . 0 0 "[ . 1 . 2]" 1
261 1 68 VAL HA 1 73 VAL HA 3.490 . 3.490 2.440 2.115 2.786 . 0 0 "[ . 1 . 2]" 1
262 1 73 VAL MG1 1 74 LYS H 5.190 . 5.190 3.196 2.371 4.037 . 0 0 "[ . 1 . 2]" 1
263 1 68 VAL HA 1 73 VAL MG1 4.200 . 4.200 2.592 1.983 4.284 0.084 15 0 "[ . 1 . 2]" 1
264 1 73 VAL MG1 1 92 ILE MD 2.910 . 2.910 2.489 1.831 3.002 0.092 2 0 "[ . 1 . 2]" 1
265 1 73 VAL MG2 1 92 ILE MD 4.190 . 4.190 2.332 1.936 3.273 . 0 0 "[ . 1 . 2]" 1
266 1 66 LEU HA 1 75 PHE HA . . 4.130 3.042 2.340 3.325 . 0 0 "[ . 1 . 2]" 1
267 1 96 ALA HA 1 134 ILE MG 4.450 . 4.450 4.033 3.252 4.494 0.044 13 0 "[ . 1 . 2]" 1
268 1 75 PHE HB3 1 84 ILE MG 4.700 . 4.700 3.756 3.149 4.519 . 0 0 "[ . 1 . 2]" 1
269 1 72 GLY HA2 1 88 GLU HA 3.730 . 3.730 2.418 1.994 2.984 . 0 0 "[ . 1 . 2]" 1
270 1 76 ILE MG 1 83 ILE HA . . 2.820 2.536 2.184 2.860 0.040 15 0 "[ . 1 . 2]" 1
271 1 71 LYS HA 1 89 ILE MG 3.550 . 3.550 3.197 1.875 3.687 0.137 19 0 "[ . 1 . 2]" 1
272 1 108 ILE MG 1 109 THR HA 5.500 . 5.500 3.911 3.546 5.144 . 0 0 "[ . 1 . 2]" 1
273 1 108 ILE MG 1 119 CYS HA 4.650 . 4.650 3.288 2.057 3.737 . 0 0 "[ . 1 . 2]" 1
274 1 92 ILE MD 1 137 LEU HB2 5.500 . 5.500 5.245 4.865 5.539 0.039 12 0 "[ . 1 . 2]" 1
275 1 76 ILE HA 1 84 ILE MD 4.920 . 4.920 3.481 2.525 4.418 . 0 0 "[ . 1 . 2]" 1
276 1 77 ASP HA 1 84 ILE MD 3.820 . 3.820 2.839 2.440 3.529 . 0 0 "[ . 1 . 2]" 1
277 1 82 ASN HB3 1 84 ILE MD 3.530 . 3.530 3.600 3.074 3.798 0.268 9 0 "[ . 1 . 2]" 1
278 1 129 LEU HB2 1 133 ILE MD 5.500 . 5.500 5.471 5.352 5.532 0.032 18 0 "[ . 1 . 2]" 1
279 1 129 LEU MD1 1 133 ILE MD 5.120 . 5.120 2.860 1.991 4.161 . 0 0 "[ . 1 . 2]" 1
280 1 105 PHE HA 1 134 ILE MD 4.010 . 4.010 3.657 2.843 4.122 0.112 13 0 "[ . 1 . 2]" 1
281 1 97 GLN HA 1 134 ILE MD 5.490 . 5.490 3.751 3.369 4.611 . 0 0 "[ . 1 . 2]" 1
282 1 96 ALA HA 1 134 ILE MD 4.740 . 4.740 3.578 3.120 4.160 . 0 0 "[ . 1 . 2]" 1
283 1 131 ALA HA 1 134 ILE MD 5.140 . 5.140 4.794 4.562 5.153 0.013 14 0 "[ . 1 . 2]" 1
284 1 105 PHE HB3 1 134 ILE MD 3.520 . 3.520 2.721 2.348 3.228 . 0 0 "[ . 1 . 2]" 1
285 1 97 GLN HG2 1 134 ILE MD 4.800 . 4.800 4.427 3.253 5.020 0.220 17 0 "[ . 1 . 2]" 1
286 1 97 GLN HB3 1 134 ILE MD 5.200 . 5.200 2.825 2.319 3.743 . 0 0 "[ . 1 . 2]" 1
287 1 130 ALA MB 1 134 ILE MD 5.500 . 5.500 4.434 4.111 5.101 . 0 0 "[ . 1 . 2]" 1
288 1 95 ALA MB 1 134 ILE MD 2.840 . 2.840 2.661 2.119 2.976 0.136 5 0 "[ . 1 . 2]" 1
289 1 73 VAL MG2 1 92 ILE MG 4.990 . 4.990 4.632 4.143 5.180 0.190 14 0 "[ . 1 . 2]" 1
290 1 130 ALA HA 1 133 ILE MD . . 3.650 2.621 2.239 3.058 . 0 0 "[ . 1 . 2]" 1
291 1 21 TYR HB3 1 133 ILE MD 5.040 . 5.040 3.039 2.284 4.509 . 0 0 "[ . 1 . 2]" 1
292 1 66 LEU MD2 1 133 ILE MD 4.060 . 4.060 3.831 2.899 4.207 0.147 6 0 "[ . 1 . 2]" 1
293 1 103 SER HA 1 130 ALA MB 3.300 . 3.300 2.336 1.979 2.562 . 0 0 "[ . 1 . 2]" 1
294 1 103 SER HB2 1 130 ALA MB 4.480 . 4.480 4.325 3.236 4.730 0.250 9 0 "[ . 1 . 2]" 1
295 1 127 VAL HA 1 130 ALA MB 4.050 . 4.050 2.860 2.672 3.096 . 0 0 "[ . 1 . 2]" 1
296 1 127 VAL MG1 1 130 ALA MB 5.020 . 5.020 3.777 3.421 4.716 . 0 0 "[ . 1 . 2]" 1
297 1 133 ILE MG 1 137 LEU MD1 3.610 . 3.610 2.233 2.062 2.465 . 0 0 "[ . 1 . 2]" 1
298 1 130 ALA HA 1 133 ILE MG . . 5.230 4.229 3.964 4.602 . 0 0 "[ . 1 . 2]" 1
299 1 92 ILE HB 1 137 LEU MD2 4.620 . 4.620 4.445 3.809 4.708 0.088 20 0 "[ . 1 . 2]" 1
300 1 94 CYS HB2 1 108 ILE MD . . 4.460 3.362 2.177 4.207 . 0 0 "[ . 1 . 2]" 1
301 1 94 CYS HB3 1 108 ILE MD . . 3.420 2.482 1.992 3.707 0.287 5 0 "[ . 1 . 2]" 1
302 1 96 ALA MB 1 105 PHE HA 5.500 . 5.500 5.135 4.857 5.395 . 0 0 "[ . 1 . 2]" 1
303 1 37 THR HB 1 96 ALA MB 3.230 . 3.230 2.847 2.352 3.298 0.068 17 0 "[ . 1 . 2]" 1
304 1 40 THR MG 1 96 ALA MB 3.160 . 3.160 2.344 1.989 3.197 0.037 14 0 "[ . 1 . 2]" 1
305 1 75 PHE HB3 1 84 ILE HB 4.680 . 4.680 3.400 2.934 4.110 . 0 0 "[ . 1 . 2]" 1
306 1 84 ILE MG 1 85 ALA H 5.280 . 5.280 3.089 2.636 3.296 . 0 0 "[ . 1 . 2]" 1
307 1 95 ALA MB 1 134 ILE HA 4.750 . 4.750 3.584 3.041 4.175 . 0 0 "[ . 1 . 2]" 1
308 1 16 ALA MB 1 17 GLN HG3 4.250 . 4.250 3.470 2.601 4.435 0.185 7 0 "[ . 1 . 2]" 1
309 1 16 ALA MB 1 17 GLN HG2 4.350 . 4.350 3.635 2.780 4.587 0.237 4 0 "[ . 1 . 2]" 1
310 1 19 CYS HB3 1 136 THR MG 3.160 . 3.160 3.220 2.247 3.425 0.265 13 0 "[ . 1 . 2]" 1
311 1 23 ALA MB 1 64 ILE MG 4.160 . 4.160 2.404 2.075 2.856 . 0 0 "[ . 1 . 2]" 1
312 1 26 LEU MD1 1 123 THR MG 2.690 . 2.690 2.640 2.417 3.015 0.325 19 0 "[ . 1 . 2]" 1
313 1 26 LEU MD2 1 48 ARG HA 3.160 . 3.160 3.276 3.098 3.459 0.299 13 0 "[ . 1 . 2]" 1
314 1 26 LEU MD2 1 51 CYS HB3 4.790 . 4.790 4.510 3.894 4.937 0.147 18 0 "[ . 1 . 2]" 1
315 1 30 LEU MD1 1 116 HIS HB3 4.030 . 4.030 2.781 1.787 4.083 0.053 14 0 "[ . 1 . 2]" 1
316 1 30 LEU MD2 1 116 HIS HB3 3.760 . 3.760 2.932 1.955 3.824 0.064 19 0 "[ . 1 . 2]" 1
317 1 30 LEU MD2 1 116 HIS HB2 3.460 . 3.460 2.683 1.937 3.527 0.067 3 0 "[ . 1 . 2]" 1
318 1 40 THR HA 1 43 ALA MB 3.880 . 3.880 2.986 2.476 3.399 . 0 0 "[ . 1 . 2]" 1
319 1 40 THR HA 1 108 ILE MD 4.440 . 4.440 4.167 2.530 4.567 0.127 4 0 "[ . 1 . 2]" 1
320 1 40 THR HB 1 96 ALA MB 3.830 . 3.830 3.008 1.941 3.861 0.031 5 0 "[ . 1 . 2]" 1
321 1 44 CYS HA 1 121 VAL MG2 3.390 . 3.390 2.552 2.144 3.458 0.068 5 0 "[ . 1 . 2]" 1
322 1 26 LEU HA 1 61 VAL MG2 3.390 . 3.390 2.953 1.909 3.472 0.082 7 0 "[ . 1 . 2]" 1
323 1 64 ILE MG 1 77 ASP HA 5.410 . 5.410 4.768 4.435 5.343 . 0 0 "[ . 1 . 2]" 1
324 1 66 LEU HA 1 67 SER H 2.980 . 2.980 2.200 2.132 2.248 . 0 0 "[ . 1 . 2]" 1
325 1 68 VAL MG1 1 137 LEU MD2 4.310 . 4.310 3.336 2.993 4.019 . 0 0 "[ . 1 . 2]" 1
326 1 18 SER HA 1 69 SER HA 3.700 . 3.700 2.483 2.062 3.111 . 0 0 "[ . 1 . 2]" 1
327 1 67 SER HB3 1 76 ILE MD 3.850 . 3.850 3.747 2.953 4.067 0.217 10 0 "[ . 1 . 2]" 1
328 1 105 PHE HB2 1 134 ILE MD 5.190 . 5.190 2.001 1.884 2.278 . 0 0 "[ . 1 . 2]" 1
329 1 132 GLU HA 1 135 LEU HB2 3.740 . 3.740 3.166 2.251 3.620 . 0 0 "[ . 1 . 2]" 1
330 1 132 GLU HA 1 135 LEU MD1 3.610 . 3.610 3.465 2.180 3.839 0.229 7 0 "[ . 1 . 2]" 1
331 1 134 ILE HA 1 137 LEU MD1 3.780 . 3.780 2.470 2.175 3.000 . 0 0 "[ . 1 . 2]" 1
332 1 95 ALA MB 1 137 LEU MD1 3.240 . 3.240 2.413 2.029 3.030 . 0 0 "[ . 1 . 2]" 1
333 1 137 LEU HA 1 140 ALA MB 2.680 . 2.680 2.651 2.392 2.823 0.143 14 0 "[ . 1 . 2]" 1
334 1 29 MET HG3 1 31 ILE MD 4.820 . 4.820 3.888 3.015 4.591 . 0 0 "[ . 1 . 2]" 1
335 1 67 SER HB2 1 76 ILE MD 5.500 . 5.500 3.508 2.885 4.639 . 0 0 "[ . 1 . 2]" 1
336 1 65 ILE MD 1 78 ALA MB 3.020 . 3.020 2.434 1.855 3.053 0.033 1 0 "[ . 1 . 2]" 1
337 1 76 ILE HA 1 83 ILE HA 4.030 . 4.030 2.588 2.003 3.134 . 0 0 "[ . 1 . 2]" 1
338 1 97 GLN HA 1 105 PHE HA 3.730 . 3.730 1.971 1.837 2.266 . 0 0 "[ . 1 . 2]" 1
339 1 94 CYS HB3 1 108 ILE HB 5.500 . 5.500 2.786 1.914 5.734 0.234 1 0 "[ . 1 . 2]" 1
340 1 34 LEU MD1 1 108 ILE MG 4.540 . 4.540 3.213 2.060 4.842 0.302 17 0 "[ . 1 . 2]" 1
341 1 108 ILE MD 1 119 CYS HA 4.860 . 4.860 4.427 2.831 4.870 0.010 10 0 "[ . 1 . 2]" 1
342 1 96 ALA MB 1 108 ILE MD 4.120 . 4.120 4.073 3.252 4.405 0.285 8 0 "[ . 1 . 2]" 1
343 1 40 THR MG 1 108 ILE MD 3.950 . 3.950 1.979 1.800 2.243 0.000 1 0 "[ . 1 . 2]" 1
344 1 34 LEU MD1 1 108 ILE MD 4.180 . 4.180 2.774 1.861 4.271 0.091 5 0 "[ . 1 . 2]" 1
345 1 87 HIS HB2 1 109 THR MG 4.260 . 4.260 4.105 3.382 4.536 0.276 20 0 "[ . 1 . 2]" 1
346 1 121 VAL MG2 1 122 PHE H 4.060 . 4.060 2.622 2.403 2.916 . 0 0 "[ . 1 . 2]" 1
347 1 104 THR HA 1 123 THR HA 4.100 . 4.100 2.219 1.963 2.455 . 0 0 "[ . 1 . 2]" 1
348 1 24 ALA MB 1 123 THR HB 4.720 . 4.720 3.715 2.240 4.594 . 0 0 "[ . 1 . 2]" 1
349 1 124 ALA MB 1 133 ILE MD 5.490 . 5.490 3.211 2.907 3.613 . 0 0 "[ . 1 . 2]" 1
350 1 103 SER HB2 1 127 VAL MG2 3.760 . 3.760 2.434 1.938 3.945 0.185 9 0 "[ . 1 . 2]" 1
351 1 130 ALA HA 1 133 ILE HB 4.610 . 4.610 2.916 2.675 3.289 . 0 0 "[ . 1 . 2]" 1
352 1 128 ASN HA 1 131 ALA MB 3.700 . 3.700 2.439 2.147 2.672 . 0 0 "[ . 1 . 2]" 1
353 1 133 ILE MG 1 137 LEU MD2 3.520 . 3.520 3.387 3.161 3.592 0.072 7 0 "[ . 1 . 2]" 1
354 1 21 TYR HB2 1 133 ILE MD 4.610 . 4.610 2.645 2.172 3.413 . 0 0 "[ . 1 . 2]" 1
355 1 129 LEU MD2 1 133 ILE MD 3.710 . 3.710 2.981 2.042 3.757 0.047 10 0 "[ . 1 . 2]" 1
356 1 66 LEU MD1 1 133 ILE MD 4.560 . 4.560 2.599 1.874 3.358 . 0 0 "[ . 1 . 2]" 1
357 1 141 PHE HA 1 143 VAL MG1 4.680 . 4.680 4.389 3.888 4.745 0.065 2 0 "[ . 1 . 2]" 1
358 1 31 ILE MD 1 119 CYS H 5.500 . 5.500 3.825 3.095 4.498 . 0 0 "[ . 1 . 2]" 1
359 1 89 ILE MG 1 90 ARG HA 4.100 . 4.100 3.330 3.121 3.574 . 0 0 "[ . 1 . 2]" 1
360 1 47 MET ME 1 121 VAL MG2 4.400 . 4.400 3.163 1.932 3.665 . 0 0 "[ . 1 . 2]" 1
361 1 121 VAL MG2 1 122 PHE HB3 5.500 . 5.500 5.217 4.654 5.411 . 0 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 114
_Distance_constraint_stats_list.Viol_count 927
_Distance_constraint_stats_list.Viol_total 1009.486
_Distance_constraint_stats_list.Viol_max 0.216
_Distance_constraint_stats_list.Viol_rms 0.0374
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0221
_Distance_constraint_stats_list.Viol_average_violations_only 0.0544
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 14 LEU 1.416 0.142 2 0 "[ . 1 . 2]"
1 18 SER 1.416 0.142 2 0 "[ . 1 . 2]"
1 19 CYS 1.050 0.116 14 0 "[ . 1 . 2]"
1 21 TYR 0.932 0.076 8 0 "[ . 1 . 2]"
1 23 ALA 1.573 0.128 1 0 "[ . 1 . 2]"
1 24 ALA 0.294 0.087 16 0 "[ . 1 . 2]"
1 25 TYR 0.118 0.043 8 0 "[ . 1 . 2]"
1 27 GLY 4.194 0.166 20 0 "[ . 1 . 2]"
1 29 MET 0.904 0.129 10 0 "[ . 1 . 2]"
1 31 ILE 0.696 0.185 9 0 "[ . 1 . 2]"
1 37 THR 1.004 0.099 4 0 "[ . 1 . 2]"
1 38 GLU 0.277 0.092 14 0 "[ . 1 . 2]"
1 39 SER 1.604 0.145 18 0 "[ . 1 . 2]"
1 40 THR 0.237 0.063 5 0 "[ . 1 . 2]"
1 41 GLN 1.298 0.099 4 0 "[ . 1 . 2]"
1 42 ASP 2.105 0.178 12 0 "[ . 1 . 2]"
1 43 ALA 2.966 0.145 18 0 "[ . 1 . 2]"
1 44 CYS 0.523 0.063 5 0 "[ . 1 . 2]"
1 45 ALA 1.532 0.178 7 0 "[ . 1 . 2]"
1 46 LYS 3.390 0.195 3 0 "[ . 1 . 2]"
1 47 MET 2.017 0.140 9 0 "[ . 1 . 2]"
1 48 ARG 0.286 0.044 19 0 "[ . 1 . 2]"
1 49 ALA 1.238 0.178 7 0 "[ . 1 . 2]"
1 50 ASN 1.561 0.195 3 0 "[ . 1 . 2]"
1 51 CYS 0.655 0.140 9 0 "[ . 1 . 2]"
1 62 PRO 0.118 0.043 8 0 "[ . 1 . 2]"
1 64 ILE 1.573 0.128 1 0 "[ . 1 . 2]"
1 65 ILE 0.944 0.090 12 0 "[ . 1 . 2]"
1 66 LEU 0.932 0.076 8 0 "[ . 1 . 2]"
1 67 SER 1.860 0.184 17 0 "[ . 1 . 2]"
1 68 VAL 1.050 0.116 14 0 "[ . 1 . 2]"
1 69 SER 1.925 0.127 10 0 "[ . 1 . 2]"
1 72 GLY 1.925 0.127 10 0 "[ . 1 . 2]"
1 73 VAL 0.808 0.119 6 0 "[ . 1 . 2]"
1 74 LYS 1.860 0.184 17 0 "[ . 1 . 2]"
1 75 PHE 3.964 0.216 13 0 "[ . 1 . 2]"
1 76 ILE 0.944 0.090 12 0 "[ . 1 . 2]"
1 85 ALA 3.964 0.216 13 0 "[ . 1 . 2]"
1 87 HIS 0.808 0.119 6 0 "[ . 1 . 2]"
1 88 GLU 0.731 0.124 12 0 "[ . 1 . 2]"
1 89 ILE 2.098 0.158 2 0 "[ . 1 . 2]"
1 91 ASN 0.731 0.124 12 0 "[ . 1 . 2]"
1 92 ILE 2.098 0.158 2 0 "[ . 1 . 2]"
1 94 CYS 4.712 0.181 17 0 "[ . 1 . 2]"
1 96 ALA 0.368 0.058 9 0 "[ . 1 . 2]"
1 98 ASP 0.882 0.094 19 0 "[ . 1 . 2]"
1 103 SER 0.307 0.092 18 0 "[ . 1 . 2]"
1 104 THR 0.882 0.094 19 0 "[ . 1 . 2]"
1 105 PHE 1.112 0.109 12 0 "[ . 1 . 2]"
1 106 ALA 0.368 0.058 9 0 "[ . 1 . 2]"
1 107 TYR 0.266 0.062 4 0 "[ . 1 . 2]"
1 108 ILE 4.712 0.181 17 0 "[ . 1 . 2]"
1 111 ASP 2.199 0.201 18 0 "[ . 1 . 2]"
1 114 SER 2.199 0.201 18 0 "[ . 1 . 2]"
1 117 HIS 0.696 0.185 9 0 "[ . 1 . 2]"
1 119 CYS 0.904 0.129 10 0 "[ . 1 . 2]"
1 120 HIS 0.266 0.062 4 0 "[ . 1 . 2]"
1 121 VAL 4.194 0.166 20 0 "[ . 1 . 2]"
1 122 PHE 1.112 0.109 12 0 "[ . 1 . 2]"
1 123 THR 0.294 0.087 16 0 "[ . 1 . 2]"
1 124 ALA 0.307 0.092 18 0 "[ . 1 . 2]"
1 126 ASP 1.934 0.117 4 0 "[ . 1 . 2]"
1 127 VAL 0.295 0.094 9 0 "[ . 1 . 2]"
1 128 ASN 0.041 0.028 8 0 "[ . 1 . 2]"
1 129 LEU 1.900 0.115 17 0 "[ . 1 . 2]"
1 130 ALA 2.780 0.117 4 0 "[ . 1 . 2]"
1 131 ALA 0.389 0.094 9 0 "[ . 1 . 2]"
1 132 GLU 0.173 0.068 2 0 "[ . 1 . 2]"
1 133 ILE 1.957 0.115 17 0 "[ . 1 . 2]"
1 134 ILE 0.938 0.111 9 0 "[ . 1 . 2]"
1 135 LEU 0.133 0.038 10 0 "[ . 1 . 2]"
1 136 THR 0.244 0.068 2 0 "[ . 1 . 2]"
1 137 LEU 0.599 0.132 18 0 "[ . 1 . 2]"
1 138 GLY 0.666 0.109 2 0 "[ . 1 . 2]"
1 139 GLN 0.154 0.034 15 0 "[ . 1 . 2]"
1 140 ALA 0.112 0.047 13 0 "[ . 1 . 2]"
1 141 PHE 0.541 0.132 18 0 "[ . 1 . 2]"
1 142 GLU 0.574 0.109 2 0 "[ . 1 . 2]"
1 143 VAL 0.115 0.034 15 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 LEU O 1 18 SER H 2.000 . 2.000 2.029 1.773 2.142 0.142 2 0 "[ . 1 . 2]" 2
2 1 14 LEU O 1 18 SER N 3.000 . 3.000 2.796 2.638 3.049 0.049 4 0 "[ . 1 . 2]" 2
3 1 37 THR O 1 41 GLN H 2.000 . 2.000 2.016 1.841 2.099 0.099 4 0 "[ . 1 . 2]" 2
4 1 37 THR O 1 41 GLN N 3.000 . 3.000 2.961 2.792 3.068 0.068 14 0 "[ . 1 . 2]" 2
5 1 38 GLU O 1 42 ASP H 2.000 . 2.000 1.937 1.774 2.092 0.092 14 0 "[ . 1 . 2]" 2
6 1 38 GLU O 1 42 ASP N 3.000 . 3.000 2.828 2.674 2.950 . 0 0 "[ . 1 . 2]" 2
7 1 39 SER O 1 43 ALA H 2.000 . 2.000 2.033 1.799 2.145 0.145 18 0 "[ . 1 . 2]" 2
8 1 39 SER O 1 43 ALA N 3.000 . 3.000 3.005 2.775 3.123 0.123 18 0 "[ . 1 . 2]" 2
9 1 40 THR O 1 44 CYS H 2.000 . 2.000 1.905 1.737 2.059 0.063 5 0 "[ . 1 . 2]" 2
10 1 40 THR O 1 44 CYS N 3.000 . 3.000 2.849 2.689 2.974 . 0 0 "[ . 1 . 2]" 2
11 1 41 GLN O 1 45 ALA H 2.000 . 2.000 1.878 1.754 2.074 0.074 5 0 "[ . 1 . 2]" 2
12 1 41 GLN O 1 45 ALA N 3.000 . 3.000 2.836 2.704 3.030 0.030 5 0 "[ . 1 . 2]" 2
13 1 42 ASP O 1 46 LYS H 2.000 . 2.000 2.070 1.991 2.178 0.178 12 0 "[ . 1 . 2]" 2
14 1 42 ASP O 1 46 LYS N 3.000 . 3.000 2.990 2.874 3.109 0.109 12 0 "[ . 1 . 2]" 2
15 1 43 ALA O 1 47 MET H 2.000 . 2.000 2.014 1.786 2.097 0.097 17 0 "[ . 1 . 2]" 2
16 1 43 ALA O 1 47 MET N 3.000 . 3.000 2.975 2.717 3.067 0.067 17 0 "[ . 1 . 2]" 2
17 1 44 CYS O 1 48 ARG H 2.000 . 2.000 1.843 1.756 2.036 0.044 19 0 "[ . 1 . 2]" 2
18 1 44 CYS O 1 48 ARG N 3.000 . 3.000 2.766 2.655 2.990 . 0 0 "[ . 1 . 2]" 2
19 1 45 ALA O 1 49 ALA H 2.000 . 2.000 2.041 1.807 2.178 0.178 7 0 "[ . 1 . 2]" 2
20 1 45 ALA O 1 49 ALA N 3.000 . 3.000 2.957 2.746 3.036 0.036 5 0 "[ . 1 . 2]" 2
21 1 46 LYS O 1 50 ASN H 2.000 . 2.000 2.071 1.897 2.195 0.195 3 0 "[ . 1 . 2]" 2
22 1 46 LYS O 1 50 ASN N 3.000 . 3.000 2.912 2.731 3.009 0.009 4 0 "[ . 1 . 2]" 2
23 1 47 MET O 1 51 CYS H 2.000 . 2.000 1.913 1.734 2.140 0.140 9 0 "[ . 1 . 2]" 2
24 1 47 MET O 1 51 CYS N 3.000 . 3.000 2.741 2.618 2.858 . 0 0 "[ . 1 . 2]" 2
25 1 69 SER O 1 72 GLY H 2.000 . 2.000 2.076 2.047 2.127 0.127 10 0 "[ . 1 . 2]" 2
26 1 69 SER O 1 72 GLY N 3.000 . 3.000 3.017 2.974 3.055 0.055 12 0 "[ . 1 . 2]" 2
27 1 111 ASP O 1 114 SER H 2.000 . 2.000 2.100 2.006 2.201 0.201 18 0 "[ . 1 . 2]" 2
28 1 111 ASP O 1 114 SER N 3.000 . 3.000 2.971 2.888 3.062 0.062 3 0 "[ . 1 . 2]" 2
29 1 88 GLU O 1 91 ASN H 2.000 . 2.000 2.015 1.905 2.124 0.124 12 0 "[ . 1 . 2]" 2
30 1 88 GLU O 1 91 ASN N 3.000 . 3.000 2.931 2.801 3.013 0.013 15 0 "[ . 1 . 2]" 2
31 1 89 ILE O 1 92 ILE H 2.000 . 2.000 2.082 2.026 2.158 0.158 2 0 "[ . 1 . 2]" 2
32 1 89 ILE O 1 92 ILE N 3.000 . 3.000 2.995 2.904 3.097 0.097 13 0 "[ . 1 . 2]" 2
33 1 126 ASP O 1 130 ALA H 2.000 . 2.000 2.073 2.016 2.117 0.117 4 0 "[ . 1 . 2]" 2
34 1 126 ASP O 1 130 ALA N 3.000 . 3.000 3.018 2.956 3.077 0.077 4 0 "[ . 1 . 2]" 2
35 1 127 VAL O 1 131 ALA H 2.000 . 2.000 1.936 1.799 2.094 0.094 9 0 "[ . 1 . 2]" 2
36 1 127 VAL O 1 131 ALA N 3.000 . 3.000 2.895 2.762 3.071 0.071 9 0 "[ . 1 . 2]" 2
37 1 128 ASN O 1 132 GLU H 2.000 . 2.000 1.871 1.772 2.012 0.028 8 0 "[ . 1 . 2]" 2
38 1 128 ASN O 1 132 GLU N 3.000 . 3.000 2.775 2.666 2.870 . 0 0 "[ . 1 . 2]" 2
39 1 129 LEU O 1 133 ILE H 2.000 . 2.000 2.073 2.011 2.115 0.115 17 0 "[ . 1 . 2]" 2
40 1 129 LEU O 1 133 ILE N 3.000 . 3.000 3.009 2.858 3.072 0.072 17 0 "[ . 1 . 2]" 2
41 1 130 ALA O 1 134 ILE H 2.000 . 2.000 2.017 1.871 2.111 0.111 9 0 "[ . 1 . 2]" 2
42 1 130 ALA O 1 134 ILE N 3.000 . 3.000 2.986 2.848 3.093 0.093 9 0 "[ . 1 . 2]" 2
43 1 131 ALA O 1 135 LEU H 2.000 . 2.000 1.903 1.762 2.033 0.038 10 0 "[ . 1 . 2]" 2
44 1 131 ALA O 1 135 LEU N 3.000 . 3.000 2.832 2.693 2.961 . 0 0 "[ . 1 . 2]" 2
45 1 132 GLU O 1 136 THR H 2.000 . 2.000 1.843 1.732 1.945 0.068 2 0 "[ . 1 . 2]" 2
46 1 132 GLU O 1 136 THR N 3.000 . 3.000 2.793 2.672 2.907 . 0 0 "[ . 1 . 2]" 2
47 1 133 ILE O 1 137 LEU H 2.000 . 2.000 1.872 1.768 1.985 0.032 16 0 "[ . 1 . 2]" 2
48 1 133 ILE O 1 137 LEU N 3.000 . 3.000 2.837 2.746 2.935 . 0 0 "[ . 1 . 2]" 2
49 1 134 ILE O 1 138 GLY H 2.000 . 2.000 1.880 1.777 2.039 0.039 4 0 "[ . 1 . 2]" 2
50 1 134 ILE O 1 138 GLY N 3.000 . 3.000 2.831 2.733 2.984 . 0 0 "[ . 1 . 2]" 2
51 1 135 LEU O 1 139 GLN H 2.000 . 2.000 1.905 1.776 2.015 0.024 1 0 "[ . 1 . 2]" 2
52 1 135 LEU O 1 139 GLN N 3.000 . 3.000 2.860 2.734 2.969 . 0 0 "[ . 1 . 2]" 2
53 1 136 THR O 1 140 ALA H 2.000 . 2.000 1.917 1.769 2.047 0.047 13 0 "[ . 1 . 2]" 2
54 1 136 THR O 1 140 ALA N 3.000 . 3.000 2.844 2.730 2.974 . 0 0 "[ . 1 . 2]" 2
55 1 137 LEU O 1 141 PHE H 2.000 . 2.000 1.975 1.827 2.132 0.132 18 0 "[ . 1 . 2]" 2
56 1 137 LEU O 1 141 PHE N 3.000 . 3.000 2.888 2.750 3.054 0.054 18 0 "[ . 1 . 2]" 2
57 1 138 GLY O 1 142 GLU H 2.000 . 2.000 1.955 1.786 2.109 0.109 2 0 "[ . 1 . 2]" 2
58 1 138 GLY O 1 142 GLU N 3.000 . 3.000 2.843 2.683 3.075 0.075 2 0 "[ . 1 . 2]" 2
59 1 139 GLN O 1 143 VAL H 2.000 . 2.000 1.921 1.787 2.034 0.034 15 0 "[ . 1 . 2]" 2
60 1 139 GLN O 1 143 VAL N 3.000 . 3.000 2.872 2.731 2.983 . 0 0 "[ . 1 . 2]" 2
61 1 19 CYS H 1 68 VAL O 2.000 . 2.000 1.889 1.762 2.086 0.086 5 0 "[ . 1 . 2]" 2
62 1 19 CYS N 1 68 VAL O 3.000 . 3.000 2.819 2.734 3.008 0.008 5 0 "[ . 1 . 2]" 2
63 1 21 TYR H 1 66 LEU O 2.000 . 2.000 1.998 1.838 2.076 0.076 8 0 "[ . 1 . 2]" 2
64 1 21 TYR N 1 66 LEU O 3.000 . 3.000 2.955 2.757 3.024 0.024 3 0 "[ . 1 . 2]" 2
65 1 21 TYR O 1 66 LEU H 2.000 . 2.000 1.816 1.742 1.933 0.058 3 0 "[ . 1 . 2]" 2
66 1 21 TYR O 1 66 LEU N 3.000 . 3.000 2.675 2.625 2.740 . 0 0 "[ . 1 . 2]" 2
67 1 23 ALA H 1 64 ILE O 2.000 . 2.000 1.846 1.750 2.041 0.050 5 0 "[ . 1 . 2]" 2
68 1 23 ALA N 1 64 ILE O 3.000 . 3.000 2.782 2.661 2.963 . 0 0 "[ . 1 . 2]" 2
69 1 23 ALA O 1 64 ILE H 2.000 . 2.000 1.735 1.672 1.792 0.128 1 0 "[ . 1 . 2]" 2
70 1 23 ALA O 1 64 ILE N 3.000 . 3.000 2.700 2.646 2.756 . 0 0 "[ . 1 . 2]" 2
71 1 25 TYR H 1 62 PRO O 2.000 . 2.000 1.886 1.783 2.043 0.043 8 0 "[ . 1 . 2]" 2
72 1 25 TYR N 1 62 PRO O 3.000 . 3.000 2.829 2.746 2.971 . 0 0 "[ . 1 . 2]" 2
73 1 24 ALA H 1 123 THR O 2.000 . 2.000 1.871 1.713 2.026 0.087 16 0 "[ . 1 . 2]" 2
74 1 24 ALA N 1 123 THR O 3.000 . 3.000 2.775 2.665 2.892 . 0 0 "[ . 1 . 2]" 2
75 1 27 GLY H 1 121 VAL O 2.000 . 2.000 2.106 2.021 2.166 0.166 20 0 "[ . 1 . 2]" 2
76 1 27 GLY N 1 121 VAL O 3.000 . 3.000 3.068 2.958 3.128 0.128 20 0 "[ . 1 . 2]" 2
77 1 27 GLY O 1 121 VAL H 2.000 . 2.000 2.002 1.846 2.086 0.086 2 0 "[ . 1 . 2]" 2
78 1 27 GLY O 1 121 VAL N 3.000 . 3.000 2.936 2.798 3.053 0.053 2 0 "[ . 1 . 2]" 2
79 1 29 MET H 1 119 CYS O 2.000 . 2.000 1.943 1.771 2.129 0.129 10 0 "[ . 1 . 2]" 2
80 1 29 MET N 1 119 CYS O 3.000 . 3.000 2.877 2.739 3.008 0.008 14 0 "[ . 1 . 2]" 2
81 1 29 MET O 1 119 CYS H 2.000 . 2.000 1.793 1.732 1.902 0.068 7 0 "[ . 1 . 2]" 2
82 1 29 MET O 1 119 CYS N 3.000 . 3.000 2.748 2.658 2.863 . 0 0 "[ . 1 . 2]" 2
83 1 31 ILE H 1 117 HIS O 2.000 . 2.000 1.930 1.771 2.185 0.185 9 0 "[ . 1 . 2]" 2
84 1 31 ILE N 1 117 HIS O 3.000 . 3.000 2.888 2.750 3.171 0.171 9 0 "[ . 1 . 2]" 2
85 1 67 SER H 1 74 LYS O 2.000 . 2.000 2.079 1.888 2.184 0.184 17 0 "[ . 1 . 2]" 2
86 1 67 SER N 1 74 LYS O 3.000 . 3.000 2.967 2.835 3.052 0.052 1 0 "[ . 1 . 2]" 2
87 1 65 ILE H 1 76 ILE O 2.000 . 2.000 1.753 1.710 1.809 0.090 12 0 "[ . 1 . 2]" 2
88 1 65 ILE N 1 76 ILE O 3.000 . 3.000 2.644 2.549 2.720 . 0 0 "[ . 1 . 2]" 2
89 1 19 CYS O 1 68 VAL H 2.000 . 2.000 2.010 1.867 2.116 0.116 14 0 "[ . 1 . 2]" 2
90 1 19 CYS O 1 68 VAL N 3.000 . 3.000 2.956 2.821 3.032 0.032 12 0 "[ . 1 . 2]" 2
91 1 75 PHE H 1 85 ALA O 2.000 . 2.000 1.805 1.719 2.010 0.081 20 0 "[ . 1 . 2]" 2
92 1 75 PHE N 1 85 ALA O 3.000 . 3.000 2.749 2.661 2.905 . 0 0 "[ . 1 . 2]" 2
93 1 75 PHE O 1 85 ALA H 2.000 . 2.000 2.103 2.027 2.216 0.216 13 0 "[ . 1 . 2]" 2
94 1 75 PHE O 1 85 ALA N 3.000 . 3.000 3.073 3.009 3.182 0.182 13 0 "[ . 1 . 2]" 2
95 1 73 VAL O 1 87 HIS H 2.000 . 2.000 1.995 1.815 2.119 0.119 6 0 "[ . 1 . 2]" 2
96 1 73 VAL O 1 87 HIS N 3.000 . 3.000 2.943 2.798 3.083 0.083 7 0 "[ . 1 . 2]" 2
97 1 98 ASP H 1 104 THR O 2.000 . 2.000 2.015 1.862 2.094 0.094 19 0 "[ . 1 . 2]" 2
98 1 98 ASP N 1 104 THR O 3.000 . 3.000 2.977 2.832 3.056 0.056 13 0 "[ . 1 . 2]" 2
99 1 94 CYS O 1 108 ILE H 2.000 . 2.000 1.781 1.724 1.920 0.076 17 0 "[ . 1 . 2]" 2
100 1 94 CYS O 1 108 ILE N 3.000 . 3.000 2.710 2.673 2.751 . 0 0 "[ . 1 . 2]" 2
101 1 96 ALA H 1 106 ALA O 2.000 . 2.000 1.948 1.793 2.058 0.058 9 0 "[ . 1 . 2]" 2
102 1 96 ALA N 1 106 ALA O 3.000 . 3.000 2.872 2.732 3.007 0.007 9 0 "[ . 1 . 2]" 2
103 1 96 ALA O 1 106 ALA H 2.000 . 2.000 1.837 1.755 1.939 0.045 16 0 "[ . 1 . 2]" 2
104 1 96 ALA O 1 106 ALA N 3.000 . 3.000 2.807 2.730 2.898 . 0 0 "[ . 1 . 2]" 2
105 1 94 CYS H 1 108 ILE O 2.000 . 2.000 2.129 2.089 2.181 0.181 17 0 "[ . 1 . 2]" 2
106 1 94 CYS N 1 108 ILE O 3.000 . 3.000 3.078 3.009 3.157 0.157 17 0 "[ . 1 . 2]" 2
107 1 107 TYR O 1 120 HIS H 2.000 . 2.000 1.956 1.797 2.062 0.062 4 0 "[ . 1 . 2]" 2
108 1 107 TYR O 1 120 HIS N 3.000 . 3.000 2.879 2.731 2.997 . 0 0 "[ . 1 . 2]" 2
109 1 105 PHE H 1 122 PHE O 2.000 . 2.000 2.009 1.780 2.109 0.109 12 0 "[ . 1 . 2]" 2
110 1 105 PHE N 1 122 PHE O 3.000 . 3.000 2.966 2.765 3.076 0.076 12 0 "[ . 1 . 2]" 2
111 1 105 PHE O 1 122 PHE H 2.000 . 2.000 1.894 1.788 2.041 0.041 14 0 "[ . 1 . 2]" 2
112 1 105 PHE O 1 122 PHE N 3.000 . 3.000 2.841 2.752 3.009 0.009 12 0 "[ . 1 . 2]" 2
113 1 103 SER O 1 124 ALA H 2.000 . 2.000 1.812 1.708 1.964 0.092 18 0 "[ . 1 . 2]" 2
114 1 103 SER O 1 124 ALA N 3.000 . 3.000 2.705 2.642 2.881 . 0 0 "[ . 1 . 2]" 2
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