NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
549041 |
2lr3   |
18345 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lr3
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 383
_Distance_constraint_stats_list.Viol_count 316
_Distance_constraint_stats_list.Viol_total 60.183
_Distance_constraint_stats_list.Viol_max 0.058
_Distance_constraint_stats_list.Viol_rms 0.0026
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0004
_Distance_constraint_stats_list.Viol_average_violations_only 0.0095
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 THR 0.036 0.014 2 0 "[ . 1 . 2]"
1 3 CYS 0.121 0.019 18 0 "[ . 1 . 2]"
1 4 GLU 0.138 0.027 13 0 "[ . 1 . 2]"
1 5 SER 0.093 0.027 13 0 "[ . 1 . 2]"
1 6 GLN 0.119 0.019 5 0 "[ . 1 . 2]"
1 7 SER 0.035 0.015 2 0 "[ . 1 . 2]"
1 8 HIS 0.005 0.004 2 0 "[ . 1 . 2]"
1 9 LYS 0.057 0.015 20 0 "[ . 1 . 2]"
1 10 PHE 0.241 0.015 2 0 "[ . 1 . 2]"
1 11 LYS 0.130 0.058 18 0 "[ . 1 . 2]"
1 12 GLY 0.132 0.058 18 0 "[ . 1 . 2]"
1 13 PRO 0.045 0.039 8 0 "[ . 1 . 2]"
1 14 CYS 0.058 0.039 8 0 "[ . 1 . 2]"
1 15 ALA 0.014 0.005 13 0 "[ . 1 . 2]"
1 16 SER 0.036 0.009 6 0 "[ . 1 . 2]"
1 17 ASP 0.167 0.025 6 0 "[ . 1 . 2]"
1 18 HIS 0.396 0.025 6 0 "[ . 1 . 2]"
1 19 ASN 0.517 0.022 10 0 "[ . 1 . 2]"
1 20 CYS 0.022 0.006 7 0 "[ . 1 . 2]"
1 21 ALA 0.033 0.005 15 0 "[ . 1 . 2]"
1 22 SER 0.016 0.008 8 0 "[ . 1 . 2]"
1 23 VAL 0.300 0.017 1 0 "[ . 1 . 2]"
1 24 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 GLN 0.021 0.008 8 0 "[ . 1 . 2]"
1 26 THR 0.087 0.009 1 0 "[ . 1 . 2]"
1 27 GLU 0.079 0.011 18 0 "[ . 1 . 2]"
1 28 ARG 0.007 0.007 18 0 "[ . 1 . 2]"
1 29 PHE 0.419 0.043 16 0 "[ . 1 . 2]"
1 30 SER 0.478 0.043 16 0 "[ . 1 . 2]"
1 31 GLY 0.447 0.026 3 0 "[ . 1 . 2]"
1 32 GLY 0.022 0.005 15 0 "[ . 1 . 2]"
1 33 ARG 0.019 0.017 16 0 "[ . 1 . 2]"
1 34 CYS 0.019 0.017 16 0 "[ . 1 . 2]"
1 35 ARG 0.090 0.033 4 0 "[ . 1 . 2]"
1 36 GLY 0.136 0.033 4 0 "[ . 1 . 2]"
1 37 PHE 0.120 0.033 11 0 "[ . 1 . 2]"
1 38 ARG 0.113 0.030 5 0 "[ . 1 . 2]"
1 39 ARG 0.007 0.004 19 0 "[ . 1 . 2]"
1 40 ARG 0.307 0.053 5 0 "[ . 1 . 2]"
1 41 CYS 0.047 0.015 5 0 "[ . 1 . 2]"
1 42 PHE 0.128 0.024 9 0 "[ . 1 . 2]"
1 43 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 THR 0.077 0.031 6 0 "[ . 1 . 2]"
1 45 THR 0.054 0.014 2 0 "[ . 1 . 2]"
1 46 HIS 0.010 0.010 15 0 "[ . 1 . 2]"
1 47 CYS 0.116 0.019 18 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 THR H 1 2 THR HB 3.510 . 3.510 2.631 2.428 2.934 . 0 0 "[ . 1 . 2]" 1
2 1 2 THR H 1 2 THR MG 4.590 . 4.590 3.849 3.769 3.991 . 0 0 "[ . 1 . 2]" 1
3 1 2 THR MG 1 3 CYS H 3.940 . 3.940 2.609 2.014 2.996 . 0 0 "[ . 1 . 2]" 1
4 1 2 THR HB 1 3 CYS H 4.270 . 4.270 4.085 3.663 4.276 0.006 20 0 "[ . 1 . 2]" 1
5 1 3 CYS HA 1 4 GLU H 2.900 . 2.900 2.220 2.142 2.376 . 0 0 "[ . 1 . 2]" 1
6 1 4 GLU H 1 4 GLU HG2 4.840 . 4.840 3.072 2.067 4.726 . 0 0 "[ . 1 . 2]" 1
7 1 4 GLU H 1 4 GLU HG3 4.840 . 4.840 3.622 2.071 4.815 . 0 0 "[ . 1 . 2]" 1
8 1 4 GLU H 1 4 GLU HB2 4.160 . 4.160 3.620 2.659 3.849 . 0 0 "[ . 1 . 2]" 1
9 1 4 GLU H 1 4 GLU HB3 4.160 . 4.160 3.021 2.558 3.211 . 0 0 "[ . 1 . 2]" 1
10 1 5 SER H 1 44 THR MG 4.750 . 4.750 4.200 3.771 4.595 . 0 0 "[ . 1 . 2]" 1
11 1 5 SER H 1 45 THR MG 5.290 . 5.290 4.636 3.919 5.292 0.002 11 0 "[ . 1 . 2]" 1
12 1 4 GLU HB3 1 5 SER H 4.290 . 4.290 3.997 3.443 4.301 0.011 7 0 "[ . 1 . 2]" 1
13 1 4 GLU HB2 1 5 SER H 4.290 . 4.290 3.183 2.317 4.198 . 0 0 "[ . 1 . 2]" 1
14 1 5 SER H 1 42 PHE HB3 4.760 . 4.760 4.034 3.329 4.755 . 0 0 "[ . 1 . 2]" 1
15 1 5 SER H 1 44 THR HA 4.520 . 4.520 3.682 3.374 4.056 . 0 0 "[ . 1 . 2]" 1
16 1 4 GLU HA 1 5 SER H 2.940 . 2.940 2.204 2.073 2.440 . 0 0 "[ . 1 . 2]" 1
17 1 4 GLU H 1 5 SER H 4.830 . 4.830 4.363 4.136 4.491 . 0 0 "[ . 1 . 2]" 1
18 1 5 SER H 1 45 THR H 5.240 . 5.240 4.876 4.169 5.245 0.005 4 0 "[ . 1 . 2]" 1
19 1 5 SER H 1 42 PHE QD 4.850 . 4.850 4.081 3.426 4.744 . 0 0 "[ . 1 . 2]" 1
20 1 6 GLN H 1 42 PHE QD 4.850 . 4.850 4.497 4.065 4.813 . 0 0 "[ . 1 . 2]" 1
21 1 6 GLN H 1 6 GLN HG2 5.500 . 5.500 4.541 4.304 4.800 . 0 0 "[ . 1 . 2]" 1
22 1 6 GLN H 1 6 GLN HG3 5.500 . 5.500 4.636 4.254 4.870 . 0 0 "[ . 1 . 2]" 1
23 1 6 GLN H 1 6 GLN HB2 3.180 . 3.180 3.001 2.788 3.184 0.004 4 0 "[ . 1 . 2]" 1
24 1 6 GLN H 1 6 GLN HB3 3.120 . 3.120 2.606 2.458 2.788 . 0 0 "[ . 1 . 2]" 1
25 1 5 SER HA 1 6 GLN H 2.750 . 2.750 2.663 2.514 2.765 0.015 18 0 "[ . 1 . 2]" 1
26 1 7 SER H 1 42 PHE HA 3.720 . 3.720 2.924 2.265 3.320 . 0 0 "[ . 1 . 2]" 1
27 1 6 GLN HA 1 7 SER H 3.120 . 3.120 2.278 2.159 2.451 . 0 0 "[ . 1 . 2]" 1
28 1 6 GLN HG2 1 7 SER H 4.680 . 4.680 2.863 2.003 4.450 . 0 0 "[ . 1 . 2]" 1
29 1 6 GLN HG3 1 7 SER H 4.680 . 4.680 2.983 2.544 4.319 . 0 0 "[ . 1 . 2]" 1
30 1 7 SER H 1 43 CYS H 4.850 . 4.850 4.365 3.969 4.677 . 0 0 "[ . 1 . 2]" 1
31 1 8 HIS H 1 9 LYS H 3.730 . 3.730 2.211 1.796 2.434 0.004 2 0 "[ . 1 . 2]" 1
32 1 8 HIS HB3 1 9 LYS H 4.600 . 4.600 4.094 3.347 4.575 . 0 0 "[ . 1 . 2]" 1
33 1 8 HIS HB2 1 9 LYS H 4.600 . 4.600 4.268 3.445 4.404 . 0 0 "[ . 1 . 2]" 1
34 1 9 LYS H 1 9 LYS HB2 4.040 . 4.040 2.517 2.317 2.875 . 0 0 "[ . 1 . 2]" 1
35 1 9 LYS H 1 9 LYS HB3 4.040 . 4.040 3.073 2.425 3.639 . 0 0 "[ . 1 . 2]" 1
36 1 9 LYS HB3 1 10 PHE H 4.250 . 4.250 3.287 2.530 4.144 . 0 0 "[ . 1 . 2]" 1
37 1 9 LYS HB2 1 10 PHE H 4.250 . 4.250 3.348 2.303 4.146 . 0 0 "[ . 1 . 2]" 1
38 1 10 PHE H 1 10 PHE HB2 3.270 . 3.270 2.496 2.416 2.564 . 0 0 "[ . 1 . 2]" 1
39 1 10 PHE H 1 10 PHE HB3 3.430 . 3.430 2.570 2.473 2.626 . 0 0 "[ . 1 . 2]" 1
40 1 8 HIS H 1 10 PHE H 4.680 . 4.680 4.202 3.574 4.680 0.000 19 0 "[ . 1 . 2]" 1
41 1 10 PHE H 1 10 PHE HD1 4.610 . 4.610 4.591 4.484 4.618 0.008 10 0 "[ . 1 . 2]" 1
42 1 10 PHE HD2 1 11 LYS H 5.290 . 5.290 4.050 2.742 5.014 . 0 0 "[ . 1 . 2]" 1
43 1 10 PHE HD1 1 11 LYS H 5.500 . 5.500 3.746 2.827 4.725 . 0 0 "[ . 1 . 2]" 1
44 1 10 PHE HA 1 11 LYS H 3.080 . 3.080 2.256 2.143 2.669 . 0 0 "[ . 1 . 2]" 1
45 1 10 PHE HB2 1 11 LYS H 4.610 . 4.610 4.189 3.745 4.563 . 0 0 "[ . 1 . 2]" 1
46 1 11 LYS H 1 11 LYS HG2 5.500 . 5.500 3.381 1.885 4.633 . 0 0 "[ . 1 . 2]" 1
47 1 11 LYS H 1 11 LYS HG3 5.500 . 5.500 3.539 2.145 4.540 . 0 0 "[ . 1 . 2]" 1
48 1 11 LYS HB3 1 12 GLY H 4.530 . 4.530 3.945 3.021 4.471 . 0 0 "[ . 1 . 2]" 1
49 1 11 LYS HB2 1 12 GLY H 4.530 . 4.530 4.264 3.586 4.532 0.002 10 0 "[ . 1 . 2]" 1
50 1 11 LYS HA 1 12 GLY H 3.030 . 3.030 2.202 2.097 2.860 . 0 0 "[ . 1 . 2]" 1
51 1 13 PRO HA 1 14 CYS H 3.420 . 3.420 2.461 2.182 3.459 0.039 8 0 "[ . 1 . 2]" 1
52 1 15 ALA H 1 15 ALA MB 3.090 . 3.090 2.277 2.221 2.721 . 0 0 "[ . 1 . 2]" 1
53 1 14 CYS HA 1 15 ALA H 3.080 . 3.080 2.316 2.135 2.851 . 0 0 "[ . 1 . 2]" 1
54 1 10 PHE HE2 1 15 ALA H 4.620 . 4.620 2.321 1.795 3.733 0.005 13 0 "[ . 1 . 2]" 1
55 1 10 PHE HZ 1 15 ALA H 4.230 . 4.230 3.239 2.683 4.233 0.003 6 0 "[ . 1 . 2]" 1
56 1 15 ALA H 1 16 SER H 3.080 . 3.080 2.532 1.800 2.910 . 0 0 "[ . 1 . 2]" 1
57 1 14 CYS HA 1 16 SER H 4.050 . 4.050 3.490 2.998 4.044 . 0 0 "[ . 1 . 2]" 1
58 1 16 SER H 1 19 ASN HB3 5.040 . 5.040 4.202 3.015 5.044 0.004 16 0 "[ . 1 . 2]" 1
59 1 16 SER H 1 19 ASN HB2 5.040 . 5.040 4.039 2.772 5.049 0.009 6 0 "[ . 1 . 2]" 1
60 1 15 ALA MB 1 16 SER H 3.430 . 3.430 2.624 2.280 3.009 . 0 0 "[ . 1 . 2]" 1
61 1 17 ASP H 1 18 HIS H 3.540 . 3.540 2.753 2.597 3.039 . 0 0 "[ . 1 . 2]" 1
62 1 16 SER H 1 17 ASP H 4.580 . 4.580 4.129 3.900 4.306 . 0 0 "[ . 1 . 2]" 1
63 1 17 ASP H 1 17 ASP HB2 3.590 . 3.590 2.966 2.397 3.598 0.008 2 0 "[ . 1 . 2]" 1
64 1 17 ASP H 1 17 ASP HB3 3.590 . 3.590 3.038 2.494 3.597 0.007 8 0 "[ . 1 . 2]" 1
65 1 17 ASP HB3 1 18 HIS H 4.080 . 4.080 3.538 2.188 4.041 . 0 0 "[ . 1 . 2]" 1
66 1 17 ASP HB2 1 18 HIS H 4.080 . 4.080 3.150 2.208 3.825 . 0 0 "[ . 1 . 2]" 1
67 1 18 HIS H 1 18 HIS HB3 3.380 . 3.380 2.684 2.563 2.807 . 0 0 "[ . 1 . 2]" 1
68 1 18 HIS H 1 18 HIS HB2 3.210 . 3.210 2.403 2.299 2.478 . 0 0 "[ . 1 . 2]" 1
69 1 18 HIS H 1 19 ASN H 3.660 . 3.660 2.704 2.525 2.920 . 0 0 "[ . 1 . 2]" 1
70 1 16 SER HB2 1 19 ASN H 4.470 . 4.470 3.238 2.495 4.114 . 0 0 "[ . 1 . 2]" 1
71 1 16 SER HB3 1 19 ASN H 4.470 . 4.470 2.943 2.236 3.310 . 0 0 "[ . 1 . 2]" 1
72 1 18 HIS HB2 1 19 ASN H 4.250 . 4.250 3.739 3.586 3.881 . 0 0 "[ . 1 . 2]" 1
73 1 20 CYS H 1 20 CYS HB3 3.670 . 3.670 2.659 2.328 3.553 . 0 0 "[ . 1 . 2]" 1
74 1 20 CYS H 1 20 CYS HB2 3.670 . 3.670 2.503 2.127 2.727 . 0 0 "[ . 1 . 2]" 1
75 1 19 ASN HB3 1 20 CYS H 4.110 . 4.110 2.924 2.211 3.592 . 0 0 "[ . 1 . 2]" 1
76 1 19 ASN HB2 1 20 CYS H 4.110 . 4.110 3.105 2.373 3.775 . 0 0 "[ . 1 . 2]" 1
77 1 17 ASP HA 1 20 CYS H 4.490 . 4.490 3.610 3.304 3.928 . 0 0 "[ . 1 . 2]" 1
78 1 10 PHE HE1 1 20 CYS H 4.840 . 4.840 3.926 3.232 4.544 . 0 0 "[ . 1 . 2]" 1
79 1 19 ASN H 1 20 CYS H 3.660 . 3.660 2.685 2.524 2.838 . 0 0 "[ . 1 . 2]" 1
80 1 21 ALA H 1 22 SER H 3.450 . 3.450 2.758 2.650 2.882 . 0 0 "[ . 1 . 2]" 1
81 1 20 CYS H 1 21 ALA H 3.440 . 3.440 2.731 2.564 2.866 . 0 0 "[ . 1 . 2]" 1
82 1 18 HIS HA 1 21 ALA H 4.080 . 4.080 3.693 3.177 4.058 . 0 0 "[ . 1 . 2]" 1
83 1 17 ASP HA 1 21 ALA H 4.420 . 4.420 3.936 3.598 4.168 . 0 0 "[ . 1 . 2]" 1
84 1 21 ALA H 1 32 GLY HA3 4.920 . 4.920 4.141 3.197 4.922 0.002 4 0 "[ . 1 . 2]" 1
85 1 20 CYS HB2 1 21 ALA H 4.040 . 4.040 3.732 2.817 3.911 . 0 0 "[ . 1 . 2]" 1
86 1 20 CYS HB3 1 21 ALA H 4.040 . 4.040 2.652 2.433 3.451 . 0 0 "[ . 1 . 2]" 1
87 1 21 ALA H 1 21 ALA MB 2.760 . 2.760 2.235 2.227 2.246 . 0 0 "[ . 1 . 2]" 1
88 1 21 ALA MB 1 22 SER H 3.070 . 3.070 2.370 2.188 2.511 . 0 0 "[ . 1 . 2]" 1
89 1 22 SER H 1 22 SER HB3 2.950 . 2.950 2.617 2.573 2.694 . 0 0 "[ . 1 . 2]" 1
90 1 23 VAL H 1 24 CYS H 3.590 . 3.590 2.798 2.673 2.900 . 0 0 "[ . 1 . 2]" 1
91 1 10 PHE HD1 1 23 VAL H 5.280 . 5.280 4.778 4.286 5.200 . 0 0 "[ . 1 . 2]" 1
92 1 20 CYS HA 1 23 VAL H 4.580 . 4.580 3.709 3.516 3.942 . 0 0 "[ . 1 . 2]" 1
93 1 22 SER HB3 1 23 VAL H 3.480 . 3.480 2.454 2.247 2.617 . 0 0 "[ . 1 . 2]" 1
94 1 23 VAL H 1 23 VAL HB 3.320 . 3.320 2.426 2.325 2.536 . 0 0 "[ . 1 . 2]" 1
95 1 23 VAL H 1 23 VAL MG1 3.950 . 3.950 3.754 3.720 3.788 . 0 0 "[ . 1 . 2]" 1
96 1 23 VAL H 1 23 VAL MG2 3.950 . 3.950 2.205 2.060 2.401 . 0 0 "[ . 1 . 2]" 1
97 1 23 VAL MG2 1 24 CYS H 4.370 . 4.370 3.874 3.793 4.009 . 0 0 "[ . 1 . 2]" 1
98 1 23 VAL MG1 1 24 CYS H 4.370 . 4.370 3.100 2.864 3.502 . 0 0 "[ . 1 . 2]" 1
99 1 23 VAL HB 1 24 CYS H 3.730 . 3.730 2.482 2.377 2.682 . 0 0 "[ . 1 . 2]" 1
100 1 24 CYS H 1 24 CYS HB3 4.010 . 4.010 2.692 2.458 3.616 . 0 0 "[ . 1 . 2]" 1
101 1 24 CYS H 1 24 CYS HB2 4.010 . 4.010 2.475 2.380 2.590 . 0 0 "[ . 1 . 2]" 1
102 1 21 ALA HA 1 24 CYS H 4.350 . 4.350 3.641 3.345 3.976 . 0 0 "[ . 1 . 2]" 1
103 1 24 CYS H 1 25 GLN H 3.850 . 3.850 2.692 2.603 2.802 . 0 0 "[ . 1 . 2]" 1
104 1 25 GLN H 1 26 THR H 3.490 . 3.490 2.527 2.311 2.698 . 0 0 "[ . 1 . 2]" 1
105 1 23 VAL H 1 25 GLN H 4.780 . 4.780 4.023 3.875 4.196 . 0 0 "[ . 1 . 2]" 1
106 1 25 GLN H 1 27 GLU H 4.780 . 4.780 3.979 3.762 4.289 . 0 0 "[ . 1 . 2]" 1
107 1 22 SER HA 1 25 GLN H 3.930 . 3.930 3.507 3.187 3.842 . 0 0 "[ . 1 . 2]" 1
108 1 22 SER HB3 1 25 GLN H 5.500 . 5.500 5.413 5.155 5.508 0.008 8 0 "[ . 1 . 2]" 1
109 1 23 VAL HA 1 25 GLN H 4.710 . 4.710 4.277 4.050 4.585 . 0 0 "[ . 1 . 2]" 1
110 1 25 GLN H 1 26 THR MG 4.570 . 4.570 4.226 4.029 4.377 . 0 0 "[ . 1 . 2]" 1
111 1 26 THR H 1 26 THR MG 3.200 . 3.200 2.446 2.225 2.539 . 0 0 "[ . 1 . 2]" 1
112 1 23 VAL HA 1 26 THR H 4.190 . 4.190 3.383 3.090 3.573 . 0 0 "[ . 1 . 2]" 1
113 1 26 THR H 1 26 THR HB 4.030 . 4.030 3.645 3.614 3.691 . 0 0 "[ . 1 . 2]" 1
114 1 26 THR H 1 27 GLU H 3.380 . 3.380 2.493 2.370 2.700 . 0 0 "[ . 1 . 2]" 1
115 1 27 GLU H 1 28 ARG H 3.400 . 3.400 2.707 2.364 3.113 . 0 0 "[ . 1 . 2]" 1
116 1 24 CYS HA 1 27 GLU H 4.290 . 4.290 3.512 3.052 3.745 . 0 0 "[ . 1 . 2]" 1
117 1 26 THR HB 1 27 GLU H 4.260 . 4.260 3.809 3.604 4.003 . 0 0 "[ . 1 . 2]" 1
118 1 27 GLU H 1 28 ARG HA 5.380 . 5.380 5.114 4.991 5.357 . 0 0 "[ . 1 . 2]" 1
119 1 27 GLU H 1 27 GLU HB2 3.900 . 3.900 2.936 2.272 3.695 . 0 0 "[ . 1 . 2]" 1
120 1 27 GLU H 1 27 GLU HG2 3.890 . 3.890 2.800 2.064 3.558 . 0 0 "[ . 1 . 2]" 1
121 1 27 GLU H 1 27 GLU HG3 3.890 . 3.890 3.011 2.188 3.901 0.011 18 0 "[ . 1 . 2]" 1
122 1 27 GLU H 1 27 GLU HB3 3.900 . 3.900 3.234 2.331 3.639 . 0 0 "[ . 1 . 2]" 1
123 1 26 THR MG 1 27 GLU H 4.070 . 4.070 4.062 3.975 4.079 0.009 1 0 "[ . 1 . 2]" 1
124 1 28 ARG H 1 28 ARG HG2 5.500 . 5.500 4.210 2.496 5.196 . 0 0 "[ . 1 . 2]" 1
125 1 28 ARG H 1 28 ARG HG3 5.500 . 5.500 4.221 3.362 4.898 . 0 0 "[ . 1 . 2]" 1
126 1 28 ARG H 1 29 PHE H 4.460 . 4.460 4.134 1.825 4.467 0.007 18 0 "[ . 1 . 2]" 1
127 1 29 PHE H 1 29 PHE QD 4.510 . 4.510 3.261 2.073 4.179 . 0 0 "[ . 1 . 2]" 1
128 1 28 ARG HA 1 29 PHE H 3.550 . 3.550 2.573 2.149 3.522 . 0 0 "[ . 1 . 2]" 1
129 1 29 PHE H 1 29 PHE HB2 4.190 . 4.190 2.550 2.407 2.885 . 0 0 "[ . 1 . 2]" 1
130 1 29 PHE H 1 29 PHE HB3 4.190 . 4.190 3.263 2.346 3.916 . 0 0 "[ . 1 . 2]" 1
131 1 29 PHE HB3 1 30 SER H 4.550 . 4.550 3.926 2.462 4.412 . 0 0 "[ . 1 . 2]" 1
132 1 29 PHE HB2 1 30 SER H 4.550 . 4.550 4.351 3.689 4.516 . 0 0 "[ . 1 . 2]" 1
133 1 30 SER H 1 30 SER HB3 4.080 . 4.080 3.762 3.096 3.995 . 0 0 "[ . 1 . 2]" 1
134 1 30 SER H 1 30 SER HB2 4.080 . 4.080 3.362 2.540 4.018 . 0 0 "[ . 1 . 2]" 1
135 1 29 PHE HA 1 30 SER H 3.550 . 3.550 2.208 2.031 3.558 0.008 18 0 "[ . 1 . 2]" 1
136 1 30 SER H 1 31 GLY H 3.800 . 3.800 3.632 2.328 3.826 0.026 3 0 "[ . 1 . 2]" 1
137 1 29 PHE QD 1 30 SER H 4.540 . 4.540 4.189 3.486 4.441 . 0 0 "[ . 1 . 2]" 1
138 1 31 GLY H 1 44 THR H 4.240 . 4.240 3.420 3.108 3.638 . 0 0 "[ . 1 . 2]" 1
139 1 29 PHE HA 1 31 GLY H 5.500 . 5.500 5.385 3.963 5.518 0.018 2 0 "[ . 1 . 2]" 1
140 1 31 GLY H 1 44 THR MG 5.290 . 5.290 5.182 4.875 5.300 0.010 20 0 "[ . 1 . 2]" 1
141 1 21 ALA MB 1 32 GLY H 3.900 . 3.900 2.829 2.337 3.386 . 0 0 "[ . 1 . 2]" 1
142 1 21 ALA HA 1 32 GLY H 3.910 . 3.910 3.262 2.217 3.912 0.002 15 0 "[ . 1 . 2]" 1
143 1 33 ARG HB3 1 34 CYS H 4.170 . 4.170 3.080 1.986 4.053 . 0 0 "[ . 1 . 2]" 1
144 1 33 ARG HB2 1 34 CYS H 4.170 . 4.170 3.576 2.348 4.187 0.017 16 0 "[ . 1 . 2]" 1
145 1 33 ARG HA 1 34 CYS H 3.430 . 3.430 2.445 2.255 2.725 . 0 0 "[ . 1 . 2]" 1
146 1 35 ARG HB2 1 36 GLY H 4.580 . 4.580 4.049 2.945 4.561 . 0 0 "[ . 1 . 2]" 1
147 1 35 ARG HB3 1 36 GLY H 4.580 . 4.580 3.766 1.976 4.393 . 0 0 "[ . 1 . 2]" 1
148 1 35 ARG HA 1 36 GLY H 3.180 . 3.180 2.298 2.080 3.093 . 0 0 "[ . 1 . 2]" 1
149 1 37 PHE H 1 39 ARG H 4.400 . 4.400 4.032 2.960 4.404 0.004 19 0 "[ . 1 . 2]" 1
150 1 37 PHE H 1 37 PHE HD1 5.460 . 5.460 4.353 2.091 5.463 0.003 20 0 "[ . 1 . 2]" 1
151 1 37 PHE H 1 37 PHE HD2 5.500 . 5.500 3.696 2.257 5.519 0.019 13 0 "[ . 1 . 2]" 1
152 1 36 GLY HA2 1 37 PHE H 3.520 . 3.520 2.756 2.242 3.532 0.012 2 0 "[ . 1 . 2]" 1
153 1 36 GLY HA3 1 37 PHE H 3.520 . 3.520 2.752 2.097 3.543 0.023 6 0 "[ . 1 . 2]" 1
154 1 37 PHE H 1 37 PHE HB2 3.650 . 3.650 2.716 2.455 3.559 . 0 0 "[ . 1 . 2]" 1
155 1 37 PHE H 1 37 PHE HB3 3.650 . 3.650 3.473 2.498 3.683 0.033 11 0 "[ . 1 . 2]" 1
156 1 38 ARG H 1 38 ARG HG3 4.640 . 4.640 4.015 2.779 4.581 . 0 0 "[ . 1 . 2]" 1
157 1 38 ARG H 1 38 ARG HG2 4.640 . 4.640 4.039 2.406 4.670 0.030 5 0 "[ . 1 . 2]" 1
158 1 38 ARG H 1 39 ARG H 4.630 . 4.630 2.671 2.256 3.594 . 0 0 "[ . 1 . 2]" 1
159 1 40 ARG H 1 40 ARG HG2 5.500 . 5.500 4.709 3.309 5.204 . 0 0 "[ . 1 . 2]" 1
160 1 40 ARG H 1 40 ARG HG3 5.500 . 5.500 4.464 3.882 4.756 . 0 0 "[ . 1 . 2]" 1
161 1 40 ARG HA 1 41 CYS H 3.500 . 3.500 2.242 2.123 2.538 . 0 0 "[ . 1 . 2]" 1
162 1 41 CYS H 1 41 CYS HB2 4.140 . 4.140 2.526 2.156 3.203 . 0 0 "[ . 1 . 2]" 1
163 1 40 ARG HG2 1 41 CYS H 4.480 . 4.480 3.996 3.381 4.490 0.010 12 0 "[ . 1 . 2]" 1
164 1 40 ARG HG3 1 41 CYS H 4.480 . 4.480 2.909 1.809 4.495 0.015 5 0 "[ . 1 . 2]" 1
165 1 41 CYS H 1 41 CYS HB3 4.140 . 4.140 3.026 2.318 3.701 . 0 0 "[ . 1 . 2]" 1
166 1 42 PHE H 1 42 PHE QD 4.270 . 4.270 2.974 2.545 3.278 . 0 0 "[ . 1 . 2]" 1
167 1 34 CYS HA 1 42 PHE H 4.200 . 4.200 3.013 2.644 3.610 . 0 0 "[ . 1 . 2]" 1
168 1 41 CYS HA 1 42 PHE H 3.270 . 3.270 2.155 2.088 2.283 . 0 0 "[ . 1 . 2]" 1
169 1 42 PHE H 1 42 PHE HB2 3.760 . 3.760 2.574 2.465 2.736 . 0 0 "[ . 1 . 2]" 1
170 1 42 PHE H 1 42 PHE HB3 4.080 . 4.080 3.727 3.641 3.813 . 0 0 "[ . 1 . 2]" 1
171 1 42 PHE HB3 1 43 CYS H 4.440 . 4.440 2.784 2.185 3.142 . 0 0 "[ . 1 . 2]" 1
172 1 6 GLN HA 1 43 CYS H 4.490 . 4.490 3.240 2.702 3.616 . 0 0 "[ . 1 . 2]" 1
173 1 42 PHE HA 1 43 CYS H 3.390 . 3.390 2.283 2.162 2.508 . 0 0 "[ . 1 . 2]" 1
174 1 43 CYS HA 1 44 THR H 3.300 . 3.300 2.229 2.167 2.329 . 0 0 "[ . 1 . 2]" 1
175 1 32 GLY HA2 1 44 THR H 4.160 . 4.160 3.423 2.233 3.909 . 0 0 "[ . 1 . 2]" 1
176 1 32 GLY HA3 1 44 THR H 5.400 . 5.400 4.876 3.859 5.375 . 0 0 "[ . 1 . 2]" 1
177 1 44 THR H 1 44 THR HB 3.960 . 3.960 3.689 2.870 3.801 . 0 0 "[ . 1 . 2]" 1
178 1 43 CYS HB2 1 44 THR H 4.600 . 4.600 4.031 3.784 4.231 . 0 0 "[ . 1 . 2]" 1
179 1 43 CYS HB3 1 44 THR H 4.600 . 4.600 2.931 2.560 3.170 . 0 0 "[ . 1 . 2]" 1
180 1 44 THR H 1 44 THR MG 3.800 . 3.800 3.003 2.748 3.831 0.031 6 0 "[ . 1 . 2]" 1
181 1 45 THR H 1 45 THR MG 3.110 . 3.110 2.311 2.092 2.531 . 0 0 "[ . 1 . 2]" 1
182 1 2 THR MG 1 45 THR H 4.220 . 4.220 3.565 2.901 4.234 0.014 2 0 "[ . 1 . 2]" 1
183 1 44 THR HB 1 45 THR H 3.650 . 3.650 3.318 2.838 3.662 0.012 6 0 "[ . 1 . 2]" 1
184 1 45 THR H 1 45 THR HB 4.110 . 4.110 3.215 3.023 3.439 . 0 0 "[ . 1 . 2]" 1
185 1 44 THR HA 1 45 THR H 2.890 . 2.890 2.154 2.093 2.218 . 0 0 "[ . 1 . 2]" 1
186 1 4 GLU HA 1 45 THR H 3.930 . 3.930 3.427 3.143 3.662 . 0 0 "[ . 1 . 2]" 1
187 1 3 CYS H 1 45 THR H 4.060 . 4.060 3.287 2.988 3.675 . 0 0 "[ . 1 . 2]" 1
188 1 45 THR MG 1 46 HIS H 4.160 . 4.160 3.095 2.851 3.625 . 0 0 "[ . 1 . 2]" 1
189 1 45 THR HB 1 46 HIS H 4.000 . 4.000 3.707 3.571 3.994 . 0 0 "[ . 1 . 2]" 1
190 1 46 HIS HB2 1 47 CYS H 5.330 . 5.330 4.157 3.157 4.486 . 0 0 "[ . 1 . 2]" 1
191 1 46 HIS HB3 1 47 CYS H 5.330 . 5.330 4.095 3.083 4.450 . 0 0 "[ . 1 . 2]" 1
192 1 46 HIS HA 1 47 CYS H 3.030 . 3.030 2.202 2.093 3.040 0.010 15 0 "[ . 1 . 2]" 1
193 1 21 ALA MB 1 25 GLN HE21 4.660 . 4.660 3.041 2.015 4.255 . 0 0 "[ . 1 . 2]" 1
194 1 21 ALA MB 1 25 GLN HE22 4.660 . 4.660 3.362 1.826 4.277 . 0 0 "[ . 1 . 2]" 1
195 1 6 GLN HE21 1 40 ARG HG2 4.610 . 4.610 3.485 2.375 4.299 . 0 0 "[ . 1 . 2]" 1
196 1 6 GLN HE21 1 40 ARG HG3 4.610 . 4.610 3.413 1.827 4.629 0.019 5 0 "[ . 1 . 2]" 1
197 1 6 GLN HE22 1 40 ARG HG2 4.610 . 4.610 3.631 1.809 4.613 0.003 6 0 "[ . 1 . 2]" 1
198 1 6 GLN HE22 1 40 ARG HG3 4.610 . 4.610 3.693 1.859 4.615 0.005 9 0 "[ . 1 . 2]" 1
199 1 2 THR MG 1 44 THR HA 4.890 . 4.890 3.789 3.221 4.592 . 0 0 "[ . 1 . 2]" 1
200 1 2 THR MG 1 3 CYS HA 5.010 . 5.010 3.799 3.592 4.027 . 0 0 "[ . 1 . 2]" 1
201 1 2 THR MG 1 44 THR HB 3.680 . 3.680 2.810 2.180 3.683 0.003 6 0 "[ . 1 . 2]" 1
202 1 4 GLU HA 1 44 THR HA 3.470 . 3.470 2.290 2.043 2.607 . 0 0 "[ . 1 . 2]" 1
203 1 32 GLY HA2 1 43 CYS HA 4.420 . 4.420 2.292 1.884 2.679 . 0 0 "[ . 1 . 2]" 1
204 1 10 PHE HA 1 23 VAL MG1 4.770 . 4.770 2.975 2.022 3.569 . 0 0 "[ . 1 . 2]" 1
205 1 10 PHE HA 1 23 VAL MG2 4.770 . 4.770 3.774 3.051 4.373 . 0 0 "[ . 1 . 2]" 1
206 1 12 GLY HA2 1 13 PRO HD2 4.020 . 4.020 3.247 2.294 4.024 0.004 16 0 "[ . 1 . 2]" 1
207 1 12 GLY HA2 1 13 PRO HD3 4.020 . 4.020 2.659 2.288 3.348 . 0 0 "[ . 1 . 2]" 1
208 1 12 GLY HA3 1 13 PRO HD3 4.020 . 4.020 2.775 1.941 3.723 . 0 0 "[ . 1 . 2]" 1
209 1 12 GLY HA3 1 13 PRO HD2 4.020 . 4.020 2.416 2.097 2.981 . 0 0 "[ . 1 . 2]" 1
210 1 6 GLN HA 1 42 PHE HA 3.070 . 3.070 2.120 1.802 2.462 . 0 0 "[ . 1 . 2]" 1
211 1 18 HIS HB3 1 21 ALA MB 5.290 . 5.290 5.012 4.544 5.295 0.005 15 0 "[ . 1 . 2]" 1
212 1 18 HIS HB3 1 19 ASN HA 4.030 . 4.030 4.044 4.036 4.052 0.022 10 0 "[ . 1 . 2]" 1
213 1 21 ALA HA 1 24 CYS HB3 4.360 . 4.360 3.002 2.382 4.357 . 0 0 "[ . 1 . 2]" 1
214 1 21 ALA HA 1 24 CYS HB2 4.360 . 4.360 3.672 2.673 4.202 . 0 0 "[ . 1 . 2]" 1
215 1 21 ALA MB 1 22 SER HB2 4.240 . 4.240 3.936 3.813 4.084 . 0 0 "[ . 1 . 2]" 1
216 1 21 ALA MB 1 22 SER HA 4.160 . 4.160 3.761 3.692 3.830 . 0 0 "[ . 1 . 2]" 1
217 1 20 CYS HA 1 23 VAL HB 4.340 . 4.340 2.834 2.523 3.245 . 0 0 "[ . 1 . 2]" 1
218 1 23 VAL HA 1 23 VAL MG1 3.180 . 3.180 2.514 2.417 2.580 . 0 0 "[ . 1 . 2]" 1
219 1 20 CYS HA 1 23 VAL MG1 4.860 . 4.860 4.095 3.791 4.556 . 0 0 "[ . 1 . 2]" 1
220 1 20 CYS HA 1 23 VAL MG2 4.860 . 4.860 3.346 3.002 3.759 . 0 0 "[ . 1 . 2]" 1
221 1 23 VAL HA 1 23 VAL MG2 3.180 . 3.180 2.325 2.277 2.381 . 0 0 "[ . 1 . 2]" 1
222 1 26 THR HA 1 26 THR MG 3.000 . 3.000 2.316 2.291 2.367 . 0 0 "[ . 1 . 2]" 1
223 1 23 VAL HA 1 26 THR MG 3.490 . 3.490 3.318 2.659 3.498 0.008 13 0 "[ . 1 . 2]" 1
224 1 19 ASN HA 1 23 VAL HB 5.500 . 5.500 5.506 5.407 5.517 0.017 1 0 "[ . 1 . 2]" 1
225 1 19 ASN HA 1 22 SER HB3 3.660 . 3.660 2.841 2.312 3.090 . 0 0 "[ . 1 . 2]" 1
226 1 32 GLY HA3 1 43 CYS HA 4.440 . 4.440 3.867 3.219 4.404 . 0 0 "[ . 1 . 2]" 1
227 1 35 ARG HA 1 35 ARG HD3 4.970 . 4.970 3.413 2.139 4.710 . 0 0 "[ . 1 . 2]" 1
228 1 35 ARG HA 1 35 ARG HD2 4.970 . 4.970 3.184 1.861 4.738 . 0 0 "[ . 1 . 2]" 1
229 1 3 CYS HB3 1 45 THR MG 4.230 . 4.230 3.499 2.041 4.234 0.004 12 0 "[ . 1 . 2]" 1
230 1 3 CYS HB2 1 45 THR MG 4.230 . 4.230 2.806 1.845 4.096 . 0 0 "[ . 1 . 2]" 1
231 1 44 THR HA 1 44 THR MG 3.210 . 3.210 2.316 2.202 2.392 . 0 0 "[ . 1 . 2]" 1
232 1 4 GLU HA 1 44 THR MG 3.860 . 3.860 2.971 2.574 3.550 . 0 0 "[ . 1 . 2]" 1
233 1 4 GLU HA 1 45 THR MG 4.380 . 4.380 4.039 3.562 4.378 . 0 0 "[ . 1 . 2]" 1
234 1 34 CYS HA 1 41 CYS HA 4.190 . 4.190 2.457 1.894 3.311 . 0 0 "[ . 1 . 2]" 1
235 1 44 THR HA 1 45 THR HB 4.960 . 4.960 4.511 4.344 4.779 . 0 0 "[ . 1 . 2]" 1
236 1 21 ALA HA 1 32 GLY HA3 4.760 . 4.760 2.079 1.795 2.531 0.005 15 0 "[ . 1 . 2]" 1
237 1 10 PHE HB3 1 41 CYS HB3 4.730 . 4.730 3.765 2.462 4.645 . 0 0 "[ . 1 . 2]" 1
238 1 10 PHE HB3 1 41 CYS HB2 4.730 . 4.730 3.643 2.639 4.736 0.006 20 0 "[ . 1 . 2]" 1
239 1 9 LYS HA 1 9 LYS HD2 5.040 . 5.040 3.373 2.050 4.759 . 0 0 "[ . 1 . 2]" 1
240 1 9 LYS HA 1 9 LYS HD3 5.040 . 5.040 3.482 2.064 4.853 . 0 0 "[ . 1 . 2]" 1
241 1 18 HIS HA 1 21 ALA MB 3.370 . 3.370 2.642 2.250 2.945 . 0 0 "[ . 1 . 2]" 1
242 1 21 ALA MB 1 32 GLY HA3 3.690 . 3.690 2.947 2.188 3.677 . 0 0 "[ . 1 . 2]" 1
243 1 22 SER HA 1 26 THR MG 4.630 . 4.630 3.757 3.516 4.364 . 0 0 "[ . 1 . 2]" 1
244 1 6 GLN HB2 1 42 PHE HB3 5.500 . 5.500 5.350 4.854 5.510 0.010 17 0 "[ . 1 . 2]" 1
245 1 5 SER HA 1 42 PHE QE 5.500 . 5.500 4.922 4.300 5.456 . 0 0 "[ . 1 . 2]" 1
246 1 40 ARG HA 1 42 PHE QE 5.500 . 5.500 4.747 4.467 4.996 . 0 0 "[ . 1 . 2]" 1
247 1 41 CYS HA 1 42 PHE QD 4.920 . 4.920 3.638 3.119 3.972 . 0 0 "[ . 1 . 2]" 1
248 1 42 PHE HA 1 42 PHE QD 4.210 . 4.210 3.046 2.908 3.167 . 0 0 "[ . 1 . 2]" 1
249 1 42 PHE HA 1 42 PHE QE 5.500 . 5.500 4.626 4.562 4.707 . 0 0 "[ . 1 . 2]" 1
250 1 6 GLN HA 1 42 PHE QD 4.410 . 4.410 3.191 2.669 3.599 . 0 0 "[ . 1 . 2]" 1
251 1 42 PHE HB3 1 42 PHE QD 3.450 . 3.450 2.337 2.262 2.397 . 0 0 "[ . 1 . 2]" 1
252 1 4 GLU HG3 1 42 PHE QD 5.500 . 5.500 4.204 3.285 5.470 . 0 0 "[ . 1 . 2]" 1
253 1 40 ARG HD2 1 42 PHE QE 5.500 . 5.500 4.806 3.707 5.436 . 0 0 "[ . 1 . 2]" 1
254 1 40 ARG HD3 1 42 PHE QE 5.500 . 5.500 4.775 3.045 5.446 . 0 0 "[ . 1 . 2]" 1
255 1 6 GLN HA 1 42 PHE QE 5.330 . 5.330 4.188 3.763 4.648 . 0 0 "[ . 1 . 2]" 1
256 1 5 SER HA 1 42 PHE QD 4.630 . 4.630 3.976 3.537 4.468 . 0 0 "[ . 1 . 2]" 1
257 1 4 GLU HG2 1 42 PHE QD 5.500 . 5.500 4.319 2.027 5.467 . 0 0 "[ . 1 . 2]" 1
258 1 35 ARG HG2 1 42 PHE QD 5.500 . 5.500 4.258 2.696 5.343 . 0 0 "[ . 1 . 2]" 1
259 1 35 ARG HG3 1 42 PHE QD 5.500 . 5.500 4.349 1.871 5.444 . 0 0 "[ . 1 . 2]" 1
260 1 6 GLN HB2 1 42 PHE QE 4.480 . 4.480 3.058 2.590 3.584 . 0 0 "[ . 1 . 2]" 1
261 1 10 PHE HB2 1 10 PHE HD1 3.490 . 3.490 2.557 2.416 2.727 . 0 0 "[ . 1 . 2]" 1
262 1 10 PHE HB3 1 10 PHE HD2 3.640 . 3.640 2.356 2.311 2.442 . 0 0 "[ . 1 . 2]" 1
263 1 10 PHE HA 1 10 PHE HD1 3.860 . 3.860 2.666 2.328 3.020 . 0 0 "[ . 1 . 2]" 1
264 1 10 PHE HD2 1 11 LYS HA 5.440 . 5.440 4.982 4.360 5.443 0.003 12 0 "[ . 1 . 2]" 1
265 1 18 HIS HB3 1 20 CYS H 5.500 . 5.500 5.093 4.688 5.358 . 0 0 "[ . 1 . 2]" 1
266 1 10 PHE HE2 1 14 CYS HA 4.060 . 4.060 2.389 1.812 3.332 . 0 0 "[ . 1 . 2]" 1
267 1 10 PHE HE1 1 20 CYS HA 3.810 . 3.810 3.338 2.806 3.816 0.006 9 0 "[ . 1 . 2]" 1
268 1 10 PHE HD1 1 20 CYS HA 3.650 . 3.650 2.928 2.507 3.651 0.001 7 0 "[ . 1 . 2]" 1
269 1 10 PHE HZ 1 14 CYS HA 4.500 . 4.500 3.963 2.701 4.511 0.011 5 0 "[ . 1 . 2]" 1
270 1 10 PHE HD1 1 23 VAL HB 3.580 . 3.580 2.970 2.458 3.455 . 0 0 "[ . 1 . 2]" 1
271 1 10 PHE HD1 1 23 VAL MG1 3.400 . 3.400 2.751 2.024 3.407 0.007 17 0 "[ . 1 . 2]" 1
272 1 37 PHE HA 1 37 PHE HD1 4.670 . 4.670 2.938 2.228 4.025 . 0 0 "[ . 1 . 2]" 1
273 1 37 PHE HA 1 37 PHE HD2 4.960 . 4.960 4.089 3.107 4.559 . 0 0 "[ . 1 . 2]" 1
274 1 10 PHE HD1 1 23 VAL MG2 3.400 . 3.400 2.177 1.817 2.617 . 0 0 "[ . 1 . 2]" 1
275 1 3 CYS H 1 3 CYS QB 3.640 . 3.640 2.518 2.339 2.701 . 0 0 "[ . 1 . 2]" 1
276 1 3 CYS QB 1 4 GLU H 4.060 . 4.060 3.149 2.593 4.011 . 0 0 "[ . 1 . 2]" 1
277 1 3 CYS QB 1 45 THR MG 3.690 . 3.690 2.553 1.828 3.123 . 0 0 "[ . 1 . 2]" 1
278 1 3 CYS QB 1 47 CYS HA 4.680 . 4.680 4.256 3.162 4.699 0.019 18 0 "[ . 1 . 2]" 1
279 1 4 GLU H 1 4 GLU QB 3.450 . 3.450 2.869 2.427 3.054 . 0 0 "[ . 1 . 2]" 1
280 1 4 GLU H 1 4 GLU QG 4.230 . 4.230 2.785 2.040 4.107 . 0 0 "[ . 1 . 2]" 1
281 1 4 GLU QB 1 5 SER H 3.690 . 3.690 3.006 2.295 3.717 0.027 13 0 "[ . 1 . 2]" 1
282 1 4 GLU QB 1 42 PHE HB3 4.120 . 4.120 3.448 2.779 4.144 0.024 9 0 "[ . 1 . 2]" 1
283 1 4 GLU QB 1 42 PHE QD 4.370 . 4.370 3.669 2.989 4.318 . 0 0 "[ . 1 . 2]" 1
284 1 4 GLU QG 1 5 SER H 4.360 . 4.360 3.719 2.387 4.356 . 0 0 "[ . 1 . 2]" 1
285 1 5 SER QB 1 6 GLN H 3.750 . 3.750 2.549 1.889 3.192 . 0 0 "[ . 1 . 2]" 1
286 1 6 GLN H 1 6 GLN QG 4.820 . 4.820 4.072 3.972 4.222 . 0 0 "[ . 1 . 2]" 1
287 1 6 GLN HB3 1 6 GLN QE 4.430 . 4.430 3.661 2.608 4.265 . 0 0 "[ . 1 . 2]" 1
288 1 6 GLN QG 1 7 SER H 3.880 . 3.880 2.459 1.941 3.122 . 0 0 "[ . 1 . 2]" 1
289 1 6 GLN QE 1 40 ARG QG 3.330 . 3.330 2.488 1.790 3.318 0.010 19 0 "[ . 1 . 2]" 1
290 1 7 SER H 1 7 SER QB 3.270 . 3.270 2.656 2.452 3.052 . 0 0 "[ . 1 . 2]" 1
291 1 7 SER QB 1 10 PHE H 3.950 . 3.950 3.529 2.970 3.965 0.015 2 0 "[ . 1 . 2]" 1
292 1 7 SER QB 1 10 PHE HB2 4.550 . 4.550 3.687 2.842 4.357 . 0 0 "[ . 1 . 2]" 1
293 1 7 SER QB 1 10 PHE HB3 4.580 . 4.580 3.930 3.015 4.588 0.008 17 0 "[ . 1 . 2]" 1
294 1 7 SER QB 1 41 CYS QB 4.490 . 4.490 2.593 1.800 3.844 . 0 0 "[ . 1 . 2]" 1
295 1 8 HIS H 1 8 HIS QB 3.690 . 3.690 2.689 2.315 3.162 . 0 0 "[ . 1 . 2]" 1
296 1 9 LYS H 1 9 LYS QB 3.500 . 3.500 2.347 2.218 2.634 . 0 0 "[ . 1 . 2]" 1
297 1 9 LYS HA 1 9 LYS QG 3.730 . 3.730 2.707 2.370 3.071 . 0 0 "[ . 1 . 2]" 1
298 1 9 LYS HA 1 9 LYS QD 4.300 . 4.300 2.873 2.020 4.258 . 0 0 "[ . 1 . 2]" 1
299 1 9 LYS QB 1 10 PHE H 3.680 . 3.680 2.729 2.278 3.129 . 0 0 "[ . 1 . 2]" 1
300 1 9 LYS QB 1 10 PHE HB2 4.300 . 4.300 4.153 3.830 4.315 0.015 20 0 "[ . 1 . 2]" 1
301 1 9 LYS QB 1 23 VAL QG 3.480 . 3.480 3.082 2.204 3.489 0.009 5 0 "[ . 1 . 2]" 1
302 1 10 PHE H 1 23 VAL QG 4.050 . 4.050 3.790 2.979 4.056 0.006 5 0 "[ . 1 . 2]" 1
303 1 10 PHE HA 1 23 VAL QG 3.760 . 3.760 2.858 1.995 3.329 . 0 0 "[ . 1 . 2]" 1
304 1 10 PHE HB2 1 23 VAL QG 3.920 . 3.920 3.047 2.553 3.488 . 0 0 "[ . 1 . 2]" 1
305 1 10 PHE HB2 1 41 CYS QB 5.280 . 5.280 3.838 3.145 4.574 . 0 0 "[ . 1 . 2]" 1
306 1 10 PHE HB3 1 41 CYS QB 4.100 . 4.100 3.222 2.321 4.011 . 0 0 "[ . 1 . 2]" 1
307 1 10 PHE HD2 1 41 CYS QB 4.990 . 4.990 3.672 2.195 4.993 0.003 17 0 "[ . 1 . 2]" 1
308 1 10 PHE HE2 1 14 CYS QB 5.020 . 5.020 4.270 3.079 5.014 . 0 0 "[ . 1 . 2]" 1
309 1 10 PHE HE2 1 20 CYS QB 5.340 . 5.340 4.236 2.978 5.346 0.006 7 0 "[ . 1 . 2]" 1
310 1 10 PHE HZ 1 19 ASN QB 5.340 . 5.340 2.972 2.218 3.999 . 0 0 "[ . 1 . 2]" 1
311 1 10 PHE HE1 1 19 ASN QB 4.200 . 4.200 2.643 1.798 3.787 0.002 9 0 "[ . 1 . 2]" 1
312 1 10 PHE HE1 1 20 CYS QB 5.340 . 5.340 4.269 3.298 5.277 . 0 0 "[ . 1 . 2]" 1
313 1 10 PHE HE1 1 23 VAL QG 3.320 . 3.320 2.837 2.306 3.330 0.010 6 0 "[ . 1 . 2]" 1
314 1 10 PHE HD1 1 23 VAL QG 2.970 . 2.970 2.077 1.797 2.497 0.003 3 0 "[ . 1 . 2]" 1
315 1 11 LYS H 1 11 LYS QB 3.550 . 3.550 2.432 2.226 2.717 . 0 0 "[ . 1 . 2]" 1
316 1 11 LYS H 1 11 LYS QG 4.740 . 4.740 2.854 1.873 4.084 . 0 0 "[ . 1 . 2]" 1
317 1 11 LYS QB 1 12 GLY H 3.830 . 3.830 3.588 2.944 3.888 0.058 18 0 "[ . 1 . 2]" 1
318 1 12 GLY QA 1 13 PRO QD 3.040 . 3.040 2.024 1.862 2.096 . 0 0 "[ . 1 . 2]" 1
319 1 14 CYS QB 1 15 ALA HA 5.160 . 5.160 4.820 4.439 5.053 . 0 0 "[ . 1 . 2]" 1
320 1 16 SER H 1 16 SER QB 3.230 . 3.230 2.793 2.487 2.952 . 0 0 "[ . 1 . 2]" 1
321 1 16 SER H 1 19 ASN QB 4.340 . 4.340 3.381 2.737 4.164 . 0 0 "[ . 1 . 2]" 1
322 1 16 SER QB 1 17 ASP H 4.080 . 4.080 3.385 2.931 3.876 . 0 0 "[ . 1 . 2]" 1
323 1 16 SER QB 1 18 HIS HB3 4.260 . 4.260 3.642 2.625 4.264 0.004 4 0 "[ . 1 . 2]" 1
324 1 16 SER QB 1 19 ASN H 3.760 . 3.760 2.622 2.222 2.817 . 0 0 "[ . 1 . 2]" 1
325 1 16 SER QB 1 19 ASN QB 3.830 . 3.830 2.212 1.886 3.039 . 0 0 "[ . 1 . 2]" 1
326 1 16 SER QB 1 19 ASN QD 4.300 . 4.300 3.143 1.917 4.063 . 0 0 "[ . 1 . 2]" 1
327 1 17 ASP H 1 17 ASP QB 3.070 . 3.070 2.484 2.220 2.621 . 0 0 "[ . 1 . 2]" 1
328 1 17 ASP HA 1 20 CYS QB 4.120 . 4.120 2.787 2.207 3.413 . 0 0 "[ . 1 . 2]" 1
329 1 17 ASP QB 1 18 HIS HA 4.240 . 4.240 4.043 3.748 4.265 0.025 6 0 "[ . 1 . 2]" 1
330 1 19 ASN H 1 19 ASN QB 3.430 . 3.430 2.337 2.222 2.509 . 0 0 "[ . 1 . 2]" 1
331 1 19 ASN HA 1 19 ASN QD 4.440 . 4.440 3.497 1.799 4.089 0.001 8 0 "[ . 1 . 2]" 1
332 1 20 CYS HA 1 23 VAL QG 4.110 . 4.110 3.203 2.905 3.590 . 0 0 "[ . 1 . 2]" 1
333 1 20 CYS QB 1 21 ALA H 3.330 . 3.330 2.552 2.407 2.729 . 0 0 "[ . 1 . 2]" 1
334 1 21 ALA HA 1 24 CYS QB 3.560 . 3.560 2.762 2.352 3.191 . 0 0 "[ . 1 . 2]" 1
335 1 21 ALA MB 1 25 GLN QE 4.070 . 4.070 2.755 1.812 3.758 . 0 0 "[ . 1 . 2]" 1
336 1 22 SER HB2 1 23 VAL QG 5.250 . 5.250 4.668 4.416 4.857 . 0 0 "[ . 1 . 2]" 1
337 1 22 SER HB3 1 23 VAL QG 4.210 . 4.210 3.202 2.924 3.443 . 0 0 "[ . 1 . 2]" 1
338 1 23 VAL H 1 23 VAL QG 2.990 . 2.990 2.190 2.051 2.373 . 0 0 "[ . 1 . 2]" 1
339 1 23 VAL HA 1 23 VAL QG 2.760 . 2.760 2.142 2.135 2.152 . 0 0 "[ . 1 . 2]" 1
340 1 23 VAL QG 1 24 CYS H 3.730 . 3.730 2.977 2.792 3.251 . 0 0 "[ . 1 . 2]" 1
341 1 24 CYS H 1 24 CYS QB 3.370 . 3.370 2.264 2.218 2.410 . 0 0 "[ . 1 . 2]" 1
342 1 24 CYS HA 1 27 GLU QB 4.710 . 4.710 3.225 2.046 4.304 . 0 0 "[ . 1 . 2]" 1
343 1 24 CYS HA 1 27 GLU QG 4.940 . 4.940 2.677 1.840 3.760 . 0 0 "[ . 1 . 2]" 1
344 1 24 CYS QB 1 25 GLN H 3.930 . 3.930 2.730 2.501 2.998 . 0 0 "[ . 1 . 2]" 1
345 1 24 CYS QB 1 32 GLY HA2 5.340 . 5.340 3.555 2.351 4.299 . 0 0 "[ . 1 . 2]" 1
346 1 24 CYS QB 1 32 GLY HA3 4.190 . 4.190 2.973 1.973 4.072 . 0 0 "[ . 1 . 2]" 1
347 1 25 GLN H 1 25 GLN QG 3.510 . 3.510 2.509 2.120 3.467 . 0 0 "[ . 1 . 2]" 1
348 1 25 GLN QG 1 26 THR H 4.730 . 4.730 4.260 4.010 4.686 . 0 0 "[ . 1 . 2]" 1
349 1 25 GLN QG 1 31 GLY QA 4.010 . 4.010 2.935 1.796 3.530 0.004 18 0 "[ . 1 . 2]" 1
350 1 25 GLN QE 1 31 GLY QA 3.880 . 3.880 2.863 2.134 3.801 . 0 0 "[ . 1 . 2]" 1
351 1 26 THR H 1 27 GLU QG 4.720 . 4.720 4.156 3.694 4.725 0.005 17 0 "[ . 1 . 2]" 1
352 1 27 GLU H 1 27 GLU QB 3.280 . 3.280 2.490 2.247 2.741 . 0 0 "[ . 1 . 2]" 1
353 1 27 GLU H 1 27 GLU QG 3.270 . 3.270 2.358 2.031 2.858 . 0 0 "[ . 1 . 2]" 1
354 1 28 ARG H 1 28 ARG QG 4.800 . 4.800 3.641 2.444 4.378 . 0 0 "[ . 1 . 2]" 1
355 1 28 ARG HA 1 28 ARG QG 3.580 . 3.580 2.656 2.231 3.350 . 0 0 "[ . 1 . 2]" 1
356 1 28 ARG HA 1 28 ARG QD 5.120 . 5.120 3.316 1.862 4.461 . 0 0 "[ . 1 . 2]" 1
357 1 29 PHE H 1 29 PHE QB 3.470 . 3.470 2.403 2.229 2.814 . 0 0 "[ . 1 . 2]" 1
358 1 29 PHE QB 1 30 SER H 3.810 . 3.810 3.629 2.428 3.853 0.043 16 0 "[ . 1 . 2]" 1
359 1 30 SER H 1 30 SER QB 3.550 . 3.550 3.057 2.492 3.415 . 0 0 "[ . 1 . 2]" 1
360 1 33 ARG H 1 33 ARG QG 4.590 . 4.590 3.566 2.534 4.376 . 0 0 "[ . 1 . 2]" 1
361 1 33 ARG HA 1 33 ARG QG 3.690 . 3.690 2.827 2.262 3.364 . 0 0 "[ . 1 . 2]" 1
362 1 33 ARG HA 1 34 CYS QB 5.340 . 5.340 4.291 3.903 4.608 . 0 0 "[ . 1 . 2]" 1
363 1 33 ARG QB 1 33 ARG QD 3.290 . 3.290 2.383 2.137 2.918 . 0 0 "[ . 1 . 2]" 1
364 1 34 CYS H 1 34 CYS QB 3.520 . 3.520 2.530 2.432 2.725 . 0 0 "[ . 1 . 2]" 1
365 1 35 ARG HA 1 35 ARG QD 4.360 . 4.360 2.739 1.838 4.142 . 0 0 "[ . 1 . 2]" 1
366 1 35 ARG QB 1 36 GLY H 3.810 . 3.810 3.416 1.947 3.843 0.033 4 0 "[ . 1 . 2]" 1
367 1 35 ARG QB 1 42 PHE QE 4.880 . 4.880 2.975 2.127 4.518 . 0 0 "[ . 1 . 2]" 1
368 1 35 ARG QB 1 42 PHE QD 3.800 . 3.800 2.644 2.116 3.802 0.002 15 0 "[ . 1 . 2]" 1
369 1 35 ARG QG 1 36 GLY H 4.570 . 4.570 3.147 1.951 4.404 . 0 0 "[ . 1 . 2]" 1
370 1 35 ARG QG 1 42 PHE QD 4.780 . 4.780 3.735 1.859 4.675 . 0 0 "[ . 1 . 2]" 1
371 1 36 GLY QA 1 37 PHE H 2.990 . 2.990 2.295 2.069 2.772 . 0 0 "[ . 1 . 2]" 1
372 1 37 PHE H 1 37 PHE QB 3.120 . 3.120 2.582 2.232 3.039 . 0 0 "[ . 1 . 2]" 1
373 1 38 ARG H 1 38 ARG QG 4.070 . 4.070 3.491 2.307 4.076 0.006 9 0 "[ . 1 . 2]" 1
374 1 40 ARG HA 1 40 ARG QG 3.460 . 3.460 2.556 2.076 2.960 . 0 0 "[ . 1 . 2]" 1
375 1 40 ARG HA 1 40 ARG QD 3.650 . 3.650 2.791 1.853 3.703 0.053 5 0 "[ . 1 . 2]" 1
376 1 40 ARG QB 1 42 PHE QE 3.550 . 3.550 2.127 1.792 3.263 0.008 9 0 "[ . 1 . 2]" 1
377 1 40 ARG QB 1 42 PHE QD 4.000 . 4.000 3.361 2.746 3.986 . 0 0 "[ . 1 . 2]" 1
378 1 40 ARG QG 1 41 CYS H 3.930 . 3.930 2.755 1.803 3.936 0.006 3 0 "[ . 1 . 2]" 1
379 1 40 ARG QG 1 42 PHE QE 4.550 . 4.550 2.855 1.791 4.057 0.009 7 0 "[ . 1 . 2]" 1
380 1 41 CYS QB 1 42 PHE H 4.460 . 4.460 3.555 3.090 3.915 . 0 0 "[ . 1 . 2]" 1
381 1 41 CYS QB 1 42 PHE QD 5.340 . 5.340 4.945 4.595 5.205 . 0 0 "[ . 1 . 2]" 1
382 1 43 CYS QB 1 44 THR H 3.920 . 3.920 2.864 2.521 3.079 . 0 0 "[ . 1 . 2]" 1
383 1 46 HIS H 1 46 HIS QB 3.620 . 3.620 2.450 2.261 2.943 . 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 34
_Distance_constraint_stats_list.Viol_count 136
_Distance_constraint_stats_list.Viol_total 22.699
_Distance_constraint_stats_list.Viol_max 0.029
_Distance_constraint_stats_list.Viol_rms 0.0043
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0017
_Distance_constraint_stats_list.Viol_average_violations_only 0.0083
_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 3 CYS 0.024 0.016 10 0 "[ . 1 . 2]"
1 5 SER 0.047 0.011 11 0 "[ . 1 . 2]"
1 7 SER 0.077 0.013 1 0 "[ . 1 . 2]"
1 16 SER 0.144 0.026 6 0 "[ . 1 . 2]"
1 17 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 HIS 0.001 0.001 4 0 "[ . 1 . 2]"
1 19 ASN 0.020 0.006 7 0 "[ . 1 . 2]"
1 20 CYS 0.210 0.026 6 0 "[ . 1 . 2]"
1 21 ALA 0.014 0.007 15 0 "[ . 1 . 2]"
1 22 SER 0.029 0.012 18 0 "[ . 1 . 2]"
1 23 VAL 0.332 0.029 17 0 "[ . 1 . 2]"
1 24 CYS 0.065 0.016 9 0 "[ . 1 . 2]"
1 25 GLN 0.014 0.007 15 0 "[ . 1 . 2]"
1 26 THR 0.028 0.012 18 0 "[ . 1 . 2]"
1 27 GLU 0.312 0.029 17 0 "[ . 1 . 2]"
1 31 GLY 0.286 0.022 1 0 "[ . 1 . 2]"
1 33 ARG 0.023 0.007 18 0 "[ . 1 . 2]"
1 35 ARG 0.093 0.019 7 0 "[ . 1 . 2]"
1 40 ARG 0.093 0.019 7 0 "[ . 1 . 2]"
1 41 CYS 0.077 0.013 1 0 "[ . 1 . 2]"
1 42 PHE 0.023 0.007 18 0 "[ . 1 . 2]"
1 43 CYS 0.047 0.011 11 0 "[ . 1 . 2]"
1 44 THR 0.286 0.022 1 0 "[ . 1 . 2]"
1 45 THR 0.024 0.016 10 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 SER O 1 20 CYS H 2.000 . 2.000 1.979 1.856 2.026 0.026 6 0 "[ . 1 . 2]" 2
2 1 16 SER O 1 20 CYS N 3.000 2.700 3.000 2.950 2.790 3.002 0.002 17 0 "[ . 1 . 2]" 2
3 1 17 ASP O 1 21 ALA H 2.000 . 2.000 1.912 1.810 1.983 . 0 0 "[ . 1 . 2]" 2
4 1 17 ASP O 1 21 ALA N 3.000 2.700 3.000 2.847 2.730 2.942 . 0 0 "[ . 1 . 2]" 2
5 1 18 HIS O 1 22 SER H 2.000 . 2.000 1.904 1.804 2.001 0.001 4 0 "[ . 1 . 2]" 2
6 1 18 HIS O 1 22 SER N 3.000 2.700 3.000 2.840 2.729 2.964 . 0 0 "[ . 1 . 2]" 2
7 1 19 ASN O 1 23 VAL H 2.000 . 2.000 1.948 1.837 2.006 0.006 7 0 "[ . 1 . 2]" 2
8 1 19 ASN O 1 23 VAL N 3.000 2.700 3.000 2.916 2.791 2.986 . 0 0 "[ . 1 . 2]" 2
9 1 20 CYS O 1 24 CYS H 2.000 . 2.000 1.968 1.866 2.016 0.016 9 0 "[ . 1 . 2]" 2
10 1 20 CYS O 1 24 CYS N 3.000 2.700 3.000 2.925 2.818 2.997 . 0 0 "[ . 1 . 2]" 2
11 1 21 ALA O 1 25 GLN H 2.000 . 2.000 1.917 1.824 2.007 0.007 15 0 "[ . 1 . 2]" 2
12 1 21 ALA O 1 25 GLN N 3.000 2.700 3.000 2.783 2.696 2.931 0.004 19 0 "[ . 1 . 2]" 2
13 1 22 SER O 1 26 THR H 2.000 . 2.000 1.954 1.856 2.012 0.012 18 0 "[ . 1 . 2]" 2
14 1 22 SER O 1 26 THR N 3.000 2.700 3.000 2.794 2.694 2.940 0.006 5 0 "[ . 1 . 2]" 2
15 1 23 VAL O 1 27 GLU H 2.000 . 2.000 2.016 1.998 2.029 0.029 17 0 "[ . 1 . 2]" 2
16 1 23 VAL O 1 27 GLU N 3.000 2.700 3.000 2.924 2.821 2.994 . 0 0 "[ . 1 . 2]" 2
17 1 5 SER H 1 43 CYS O 2.000 . 2.000 1.920 1.813 2.004 0.004 17 0 "[ . 1 . 2]" 2
18 1 5 SER N 1 43 CYS O 3.000 2.700 3.000 2.789 2.690 2.971 0.010 6 0 "[ . 1 . 2]" 2
19 1 5 SER O 1 43 CYS H 2.000 . 2.000 1.924 1.815 2.011 0.011 11 0 "[ . 1 . 2]" 2
20 1 5 SER O 1 43 CYS N 3.000 2.700 3.000 2.839 2.694 2.947 0.006 9 0 "[ . 1 . 2]" 2
21 1 7 SER H 1 41 CYS O 2.000 . 2.000 1.962 1.822 2.013 0.013 1 0 "[ . 1 . 2]" 2
22 1 7 SER N 1 41 CYS O 3.000 2.700 3.000 2.913 2.780 2.986 . 0 0 "[ . 1 . 2]" 2
23 1 3 CYS O 1 45 THR H 2.000 . 2.000 1.893 1.797 2.016 0.016 10 0 "[ . 1 . 2]" 2
24 1 3 CYS O 1 45 THR N 3.000 2.700 3.000 2.846 2.724 2.987 . 0 0 "[ . 1 . 2]" 2
25 1 31 GLY O 1 44 THR H 2.000 . 2.000 1.848 1.791 1.977 0.009 1 0 "[ . 1 . 2]" 2
26 1 31 GLY O 1 44 THR N 3.000 2.700 3.000 2.753 2.691 2.898 0.009 14 0 "[ . 1 . 2]" 2
27 1 31 GLY H 1 44 THR O 2.000 . 2.000 2.011 2.002 2.022 0.022 1 0 "[ . 1 . 2]" 2
28 1 31 GLY N 1 44 THR O 3.000 2.700 3.000 2.728 2.692 2.825 0.008 8 0 "[ . 1 . 2]" 2
29 1 33 ARG O 1 42 PHE H 2.000 . 2.000 1.887 1.803 2.005 0.005 12 0 "[ . 1 . 2]" 2
30 1 33 ARG O 1 42 PHE N 3.000 2.700 3.000 2.818 2.700 2.972 0.000 6 0 "[ . 1 . 2]" 2
31 1 33 ARG H 1 42 PHE O 2.000 . 2.000 1.938 1.813 2.005 0.005 2 0 "[ . 1 . 2]" 2
32 1 33 ARG N 1 42 PHE O 3.000 2.700 3.000 2.850 2.693 2.977 0.007 18 0 "[ . 1 . 2]" 2
33 1 35 ARG H 1 40 ARG O 2.000 . 2.000 1.971 1.873 2.019 0.019 7 0 "[ . 1 . 2]" 2
34 1 35 ARG N 1 40 ARG O 3.000 2.700 3.000 2.886 2.694 2.984 0.006 5 0 "[ . 1 . 2]" 2
stop_
save_
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