NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
377469 |
1g9p   |
4923 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1g9p
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 329
_Distance_constraint_stats_list.Viol_count 502
_Distance_constraint_stats_list.Viol_total 525.943
_Distance_constraint_stats_list.Viol_max 0.153
_Distance_constraint_stats_list.Viol_rms 0.0176
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0040
_Distance_constraint_stats_list.Viol_average_violations_only 0.0524
_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 1 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 LEU 0.168 0.094 2 0 "[ . 1 . 2]"
1 3 ALA 0.183 0.094 2 0 "[ . 1 . 2]"
1 4 CYS 1.126 0.068 7 0 "[ . 1 . 2]"
1 5 LEU 2.699 0.086 17 0 "[ . 1 . 2]"
1 6 PHE 2.970 0.086 17 0 "[ . 1 . 2]"
1 7 GLY 1.094 0.063 15 0 "[ . 1 . 2]"
1 8 ASN 0.334 0.045 5 0 "[ . 1 . 2]"
1 9 GLY 2.281 0.110 15 0 "[ . 1 . 2]"
1 10 ARG 3.831 0.135 9 0 "[ . 1 . 2]"
1 11 CYS 2.903 0.135 9 0 "[ . 1 . 2]"
1 12 SER 2.278 0.144 11 0 "[ . 1 . 2]"
1 13 SER 2.791 0.144 11 0 "[ . 1 . 2]"
1 14 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 ARG 2.168 0.082 18 0 "[ . 1 . 2]"
1 16 ASP 1.231 0.040 9 0 "[ . 1 . 2]"
1 17 CYS 1.915 0.082 18 0 "[ . 1 . 2]"
1 18 CYS 0.005 0.005 9 0 "[ . 1 . 2]"
1 19 GLU 0.779 0.110 4 0 "[ . 1 . 2]"
1 20 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 THR 0.289 0.051 20 0 "[ . 1 . 2]"
1 22 PRO 2.141 0.118 12 0 "[ . 1 . 2]"
1 23 VAL 4.363 0.153 12 0 "[ . 1 . 2]"
1 24 CYS 0.798 0.048 18 0 "[ . 1 . 2]"
1 25 LYS 1.118 0.048 18 0 "[ . 1 . 2]"
1 26 ARG 0.095 0.048 18 0 "[ . 1 . 2]"
1 27 GLY 0.095 0.048 18 0 "[ . 1 . 2]"
1 28 SER 0.325 0.031 9 0 "[ . 1 . 2]"
1 29 CYS 0.387 0.050 15 0 "[ . 1 . 2]"
1 30 VAL 2.275 0.115 20 0 "[ . 1 . 2]"
1 31 SER 1.902 0.115 20 0 "[ . 1 . 2]"
1 32 SER 0.014 0.008 18 0 "[ . 1 . 2]"
1 33 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 GLY 0.002 0.002 10 0 "[ . 1 . 2]"
1 36 LEU 0.096 0.071 4 0 "[ . 1 . 2]"
1 37 VAL 0.141 0.068 7 0 "[ . 1 . 2]"
1 38 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 ILE 1.197 0.133 17 0 "[ . 1 . 2]"
1 41 LEU 1.199 0.133 17 0 "[ . 1 . 2]"
1 42 GLY 0.007 0.007 9 0 "[ . 1 . 2]"
1 43 GLY 0.340 0.051 1 0 "[ . 1 . 2]"
1 44 ILE 0.268 0.051 1 0 "[ . 1 . 2]"
1 45 LEU 0.000 0.000 . 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 4 CYS H 1 4 CYS HB2 3.960 . 3.960 3.545 3.525 3.564 . 0 0 "[ . 1 . 2]" 1
2 1 4 CYS H 1 4 CYS HB3 3.730 . 3.730 3.187 3.170 3.210 . 0 0 "[ . 1 . 2]" 1
3 1 5 LEU H 1 5 LEU HB2 3.940 . 3.940 2.625 2.608 2.643 . 0 0 "[ . 1 . 2]" 1
4 1 5 LEU H 1 5 LEU HG 3.300 . 3.300 1.954 1.931 1.973 . 0 0 "[ . 1 . 2]" 1
5 1 5 LEU H 1 5 LEU HA 3.000 . 3.000 2.892 2.860 2.917 . 0 0 "[ . 1 . 2]" 1
6 1 5 LEU HA 1 5 LEU HG 4.500 . 4.500 3.091 2.970 3.146 . 0 0 "[ . 1 . 2]" 1
7 1 5 LEU HA 1 5 LEU QD 5.630 . 5.630 2.058 1.962 2.169 . 0 0 "[ . 1 . 2]" 1
8 1 5 LEU HB2 1 5 LEU HG 2.900 . 2.900 2.505 2.483 2.554 . 0 0 "[ . 1 . 2]" 1
9 1 5 LEU HB3 1 5 LEU QD 5.910 . 5.910 2.093 2.031 2.145 . 0 0 "[ . 1 . 2]" 1
10 1 5 LEU QD 1 5 LEU HG 6.160 . 6.160 1.909 1.896 1.916 0.004 15 0 "[ . 1 . 2]" 1
11 1 6 PHE H 1 6 PHE HB3 3.850 . 3.850 3.856 3.767 3.890 0.040 16 0 "[ . 1 . 2]" 1
12 1 6 PHE H 1 6 PHE HB2 3.360 . 3.360 2.740 2.579 2.806 . 0 0 "[ . 1 . 2]" 1
13 1 6 PHE H 1 6 PHE QD 5.500 . 5.500 3.402 2.804 3.780 . 0 0 "[ . 1 . 2]" 1
14 1 8 ASN H 1 8 ASN QB 4.500 . 4.500 2.312 2.213 2.436 . 0 0 "[ . 1 . 2]" 1
15 1 8 ASN QB 1 8 ASN HD21 5.060 . 5.060 2.284 2.210 2.532 . 0 0 "[ . 1 . 2]" 1
16 1 9 GLY H 1 9 GLY HA2 3.020 . 3.020 2.350 2.336 2.370 . 0 0 "[ . 1 . 2]" 1
17 1 9 GLY H 1 9 GLY HA3 2.820 . 2.820 2.901 2.868 2.930 0.110 15 0 "[ . 1 . 2]" 1
18 1 10 ARG H 1 10 ARG HB2 3.930 . 3.930 3.789 3.778 3.807 . 0 0 "[ . 1 . 2]" 1
19 1 10 ARG H 1 10 ARG HB3 3.930 . 3.930 3.216 3.148 3.263 . 0 0 "[ . 1 . 2]" 1
20 1 10 ARG H 1 10 ARG HG2 2.800 . 2.800 1.979 1.957 2.036 . 0 0 "[ . 1 . 2]" 1
21 1 10 ARG H 1 10 ARG HG3 2.860 . 2.860 2.912 2.875 2.932 0.072 11 0 "[ . 1 . 2]" 1
22 1 10 ARG H 1 10 ARG QD 5.460 . 5.460 3.986 3.857 4.170 . 0 0 "[ . 1 . 2]" 1
23 1 10 ARG H 1 10 ARG HE 5.500 . 5.500 4.765 3.802 5.539 0.039 18 0 "[ . 1 . 2]" 1
24 1 10 ARG HA 1 10 ARG HG2 3.830 . 3.830 3.640 3.620 3.695 . 0 0 "[ . 1 . 2]" 1
25 1 10 ARG HA 1 10 ARG QD 5.640 . 5.640 4.336 4.258 4.533 . 0 0 "[ . 1 . 2]" 1
26 1 10 ARG HB2 1 10 ARG QD 5.800 . 5.800 2.500 2.314 3.022 . 0 0 "[ . 1 . 2]" 1
27 1 10 ARG HB2 1 10 ARG HE 6.000 . 6.000 3.986 2.571 4.872 . 0 0 "[ . 1 . 2]" 1
28 1 10 ARG HB3 1 10 ARG QD 6.020 . 6.020 2.429 2.250 2.881 . 0 0 "[ . 1 . 2]" 1
29 1 10 ARG QD 1 10 ARG HG2 4.500 . 4.500 2.322 2.172 2.546 . 0 0 "[ . 1 . 2]" 1
30 1 10 ARG QD 1 10 ARG HG3 4.400 . 4.400 2.364 2.167 2.520 . 0 0 "[ . 1 . 2]" 1
31 1 11 CYS H 1 11 CYS HA 3.000 . 3.000 2.958 2.955 2.961 . 0 0 "[ . 1 . 2]" 1
32 1 11 CYS H 1 11 CYS HB3 4.020 . 4.020 3.473 3.446 3.509 . 0 0 "[ . 1 . 2]" 1
33 1 12 SER H 1 12 SER HA 3.140 . 3.140 2.986 2.983 2.993 . 0 0 "[ . 1 . 2]" 1
34 1 12 SER H 1 12 SER QB 4.570 . 4.570 2.638 2.350 3.143 . 0 0 "[ . 1 . 2]" 1
35 1 13 SER H 1 13 SER HA 3.080 . 3.080 2.934 2.844 2.956 . 0 0 "[ . 1 . 2]" 1
36 1 14 ASN H 1 14 ASN HB3 4.140 . 4.140 3.531 3.526 3.550 . 0 0 "[ . 1 . 2]" 1
37 1 14 ASN H 1 14 ASN HB2 3.980 . 3.980 2.208 2.202 2.240 . 0 0 "[ . 1 . 2]" 1
38 1 14 ASN H 1 14 ASN HD21 5.500 . 5.500 4.972 4.898 4.987 . 0 0 "[ . 1 . 2]" 1
39 1 14 ASN HA 1 14 ASN HD21 4.760 . 4.760 3.875 3.822 3.977 . 0 0 "[ . 1 . 2]" 1
40 1 14 ASN HA 1 14 ASN HD22 5.500 . 5.500 4.134 4.102 4.208 . 0 0 "[ . 1 . 2]" 1
41 1 14 ASN HB3 1 14 ASN HD22 3.860 . 3.860 3.523 3.518 3.534 . 0 0 "[ . 1 . 2]" 1
42 1 14 ASN HB2 1 14 ASN HD21 3.610 . 3.610 3.183 3.105 3.217 . 0 0 "[ . 1 . 2]" 1
43 1 14 ASN HB2 1 14 ASN HD22 3.950 . 3.950 3.910 3.872 3.926 . 0 0 "[ . 1 . 2]" 1
44 1 15 ARG H 1 15 ARG HA 3.040 . 3.040 2.875 2.873 2.880 . 0 0 "[ . 1 . 2]" 1
45 1 15 ARG H 1 15 ARG QB 4.070 . 4.070 2.234 2.151 2.409 . 0 0 "[ . 1 . 2]" 1
46 1 15 ARG H 1 15 ARG QD 6.390 . 6.390 4.102 3.176 4.586 . 0 0 "[ . 1 . 2]" 1
47 1 15 ARG HA 1 15 ARG HG2 2.930 . 2.930 2.497 2.043 2.921 . 0 0 "[ . 1 . 2]" 1
48 1 15 ARG HA 1 15 ARG HG3 3.050 . 3.050 2.647 2.114 3.054 0.004 17 0 "[ . 1 . 2]" 1
49 1 15 ARG HA 1 15 ARG QD 5.210 . 5.210 3.916 3.734 4.057 . 0 0 "[ . 1 . 2]" 1
50 1 15 ARG QD 1 15 ARG QG 7.780 . 7.780 2.077 2.021 2.108 . 0 0 "[ . 1 . 2]" 1
51 1 15 ARG HB2 1 15 ARG QD 5.210 . 5.210 2.476 2.030 2.984 . 0 0 "[ . 1 . 2]" 1
52 1 15 ARG HB3 1 15 ARG QD 4.190 . 4.190 2.397 2.014 2.953 . 0 0 "[ . 1 . 2]" 1
53 1 16 ASP H 1 16 ASP HB3 3.520 . 3.520 3.511 3.504 3.531 0.011 3 0 "[ . 1 . 2]" 1
54 1 16 ASP H 1 16 ASP HB2 3.360 . 3.360 2.207 2.196 2.231 . 0 0 "[ . 1 . 2]" 1
55 1 17 CYS H 1 17 CYS HB3 4.000 . 4.000 3.739 3.722 3.755 . 0 0 "[ . 1 . 2]" 1
56 1 17 CYS H 1 17 CYS HB2 3.300 . 3.300 2.543 2.512 2.572 . 0 0 "[ . 1 . 2]" 1
57 1 18 CYS H 1 18 CYS HB2 3.920 . 3.920 2.661 2.628 2.688 . 0 0 "[ . 1 . 2]" 1
58 1 18 CYS H 1 18 CYS HB3 3.890 . 3.890 3.782 3.766 3.800 . 0 0 "[ . 1 . 2]" 1
59 1 19 GLU H 1 19 GLU HA 3.070 . 3.070 2.850 2.842 2.865 . 0 0 "[ . 1 . 2]" 1
60 1 19 GLU H 1 19 GLU HB2 3.330 . 3.330 2.277 2.113 2.478 . 0 0 "[ . 1 . 2]" 1
61 1 19 GLU H 1 19 GLU HB3 3.430 . 3.430 2.911 2.629 3.470 0.040 17 0 "[ . 1 . 2]" 1
62 1 19 GLU HB3 1 19 GLU HG3 2.900 . 2.900 2.813 2.517 3.010 0.110 4 0 "[ . 1 . 2]" 1
63 1 20 LEU H 1 20 LEU HA 3.020 . 3.020 2.825 2.816 2.834 . 0 0 "[ . 1 . 2]" 1
64 1 20 LEU H 1 20 LEU QB 4.570 . 4.570 2.248 2.073 2.590 . 0 0 "[ . 1 . 2]" 1
65 1 20 LEU H 1 20 LEU MD1 5.290 . 5.290 3.366 1.932 4.240 . 0 0 "[ . 1 . 2]" 1
66 1 20 LEU H 1 20 LEU MD2 5.540 . 5.540 3.819 2.609 4.358 . 0 0 "[ . 1 . 2]" 1
67 1 20 LEU HA 1 20 LEU MD1 4.510 . 4.510 2.934 1.982 3.861 . 0 0 "[ . 1 . 2]" 1
68 1 20 LEU HA 1 20 LEU MD2 4.730 . 4.730 2.924 1.940 3.945 . 0 0 "[ . 1 . 2]" 1
69 1 20 LEU QB 1 20 LEU MD1 5.000 . 5.000 2.122 1.986 2.308 . 0 0 "[ . 1 . 2]" 1
70 1 20 LEU QB 1 20 LEU MD2 5.440 . 5.440 2.131 1.979 2.325 . 0 0 "[ . 1 . 2]" 1
71 1 23 VAL H 1 23 VAL HB 3.120 . 3.120 3.118 3.078 3.131 0.011 10 0 "[ . 1 . 2]" 1
72 1 23 VAL H 1 23 VAL MG2 3.800 . 3.800 3.923 3.910 3.953 0.153 12 0 "[ . 1 . 2]" 1
73 1 23 VAL H 1 23 VAL MG1 4.920 . 4.920 2.318 2.287 2.341 . 0 0 "[ . 1 . 2]" 1
74 1 25 LYS HB2 1 25 LYS QD 3.910 . 3.910 2.615 1.980 3.259 . 0 0 "[ . 1 . 2]" 1
75 1 25 LYS HB2 1 25 LYS QE 6.890 . 6.890 3.127 1.989 4.446 . 0 0 "[ . 1 . 2]" 1
76 1 25 LYS HB3 1 25 LYS QD 4.470 . 4.470 2.663 2.005 3.490 . 0 0 "[ . 1 . 2]" 1
77 1 25 LYS HB3 1 25 LYS QE 6.890 . 6.890 3.340 2.238 4.232 . 0 0 "[ . 1 . 2]" 1
78 1 26 ARG H 1 26 ARG HB2 4.140 . 4.140 3.361 3.312 3.537 . 0 0 "[ . 1 . 2]" 1
79 1 26 ARG H 1 26 ARG HB3 4.140 2.270 4.140 4.130 4.112 4.137 . 0 0 "[ . 1 . 2]" 1
80 1 28 SER H 1 28 SER HB3 3.800 . 3.800 3.758 3.709 3.805 0.005 9 0 "[ . 1 . 2]" 1
81 1 28 SER H 1 28 SER HB2 3.430 . 3.430 2.688 2.656 2.722 . 0 0 "[ . 1 . 2]" 1
82 1 29 CYS H 1 29 CYS HB2 3.330 . 3.330 2.517 2.478 2.541 . 0 0 "[ . 1 . 2]" 1
83 1 30 VAL H 1 30 VAL HB 4.200 . 4.200 3.978 3.973 3.984 . 0 0 "[ . 1 . 2]" 1
84 1 30 VAL H 1 30 VAL MG1 4.670 . 4.670 3.038 2.992 3.075 . 0 0 "[ . 1 . 2]" 1
85 1 30 VAL H 1 30 VAL MG2 4.200 . 4.200 2.292 2.258 2.337 . 0 0 "[ . 1 . 2]" 1
86 1 30 VAL HA 1 30 VAL MG1 3.920 . 3.920 2.344 2.320 2.365 . 0 0 "[ . 1 . 2]" 1
87 1 30 VAL HA 1 30 VAL MG2 4.880 . 4.880 3.204 3.201 3.207 . 0 0 "[ . 1 . 2]" 1
88 1 32 SER H 1 32 SER HB2 3.830 . 3.830 3.598 3.516 3.820 . 0 0 "[ . 1 . 2]" 1
89 1 32 SER H 1 32 SER HB3 3.860 . 3.860 2.617 2.374 3.079 . 0 0 "[ . 1 . 2]" 1
90 1 36 LEU H 1 36 LEU HB2 3.550 . 3.550 2.626 2.172 3.324 . 0 0 "[ . 1 . 2]" 1
91 1 36 LEU H 1 36 LEU HB3 3.520 . 3.520 3.266 2.876 3.591 0.071 4 0 "[ . 1 . 2]" 1
92 1 36 LEU H 1 36 LEU HG 4.690 . 4.690 4.221 2.881 4.691 0.001 1 0 "[ . 1 . 2]" 1
93 1 36 LEU HA 1 36 LEU HG 3.020 . 3.020 2.320 2.047 2.649 . 0 0 "[ . 1 . 2]" 1
94 1 36 LEU HA 1 36 LEU QD 4.500 . 4.500 2.389 1.964 2.919 . 0 0 "[ . 1 . 2]" 1
95 1 37 VAL H 1 37 VAL HB 3.710 . 3.710 3.398 2.563 3.778 0.068 7 0 "[ . 1 . 2]" 1
96 1 40 ILE H 1 40 ILE HB 3.240 . 3.240 2.675 2.559 2.949 . 0 0 "[ . 1 . 2]" 1
97 1 40 ILE H 1 40 ILE MG 5.260 . 5.260 3.401 1.961 3.930 . 0 0 "[ . 1 . 2]" 1
98 1 40 ILE H 1 40 ILE QG 5.710 . 5.710 2.898 1.991 4.051 . 0 0 "[ . 1 . 2]" 1
99 1 40 ILE H 1 40 ILE MD 5.630 . 5.630 3.540 1.928 4.518 . 0 0 "[ . 1 . 2]" 1
100 1 41 LEU H 1 41 LEU QB 4.970 . 4.970 2.512 2.172 3.175 . 0 0 "[ . 1 . 2]" 1
101 1 41 LEU H 1 41 LEU HG 3.610 . 3.610 2.727 1.987 3.612 0.002 10 0 "[ . 1 . 2]" 1
102 1 41 LEU H 1 41 LEU MD1 6.530 . 6.530 3.407 2.207 4.317 . 0 0 "[ . 1 . 2]" 1
103 1 41 LEU H 1 41 LEU MD2 6.530 . 6.530 3.669 1.945 4.397 . 0 0 "[ . 1 . 2]" 1
104 1 43 GLY H 1 43 GLY HA2 2.930 . 2.930 2.793 2.370 2.969 0.039 1 0 "[ . 1 . 2]" 1
105 1 43 GLY H 1 43 GLY HA3 3.020 . 3.020 2.781 2.372 2.992 . 0 0 "[ . 1 . 2]" 1
106 1 44 ILE H 1 44 ILE HB 3.610 . 3.610 2.911 2.548 3.633 0.023 16 0 "[ . 1 . 2]" 1
107 1 44 ILE H 1 44 ILE MG 6.090 . 6.090 3.469 1.971 4.021 . 0 0 "[ . 1 . 2]" 1
108 1 44 ILE H 1 44 ILE QG 6.390 . 6.390 2.727 1.983 3.993 . 0 0 "[ . 1 . 2]" 1
109 1 44 ILE H 1 44 ILE MD 6.530 . 6.530 3.644 2.551 4.380 . 0 0 "[ . 1 . 2]" 1
110 1 44 ILE HA 1 44 ILE MG 5.190 . 5.190 2.439 2.210 3.210 . 0 0 "[ . 1 . 2]" 1
111 1 45 LEU H 1 45 LEU QB 5.740 . 5.740 2.637 2.219 3.090 . 0 0 "[ . 1 . 2]" 1
112 1 45 LEU H 1 45 LEU HG 5.500 . 5.500 3.858 2.307 4.638 . 0 0 "[ . 1 . 2]" 1
113 1 45 LEU HA 1 45 LEU HG 3.050 . 3.050 2.424 2.042 2.917 . 0 0 "[ . 1 . 2]" 1
114 1 45 LEU HA 1 45 LEU MD1 4.610 . 4.610 3.125 2.099 3.888 . 0 0 "[ . 1 . 2]" 1
115 1 45 LEU HA 1 45 LEU MD2 5.660 . 5.660 3.062 2.030 3.822 . 0 0 "[ . 1 . 2]" 1
116 1 1 LEU HA 1 2 LEU H 3.050 . 3.050 2.452 2.220 2.871 . 0 0 "[ . 1 . 2]" 1
117 1 1 LEU QB 1 2 LEU H 6.180 . 6.180 2.952 1.961 4.048 . 0 0 "[ . 1 . 2]" 1
118 1 1 LEU QD 1 2 LEU H 7.590 . 7.590 3.334 2.387 4.519 . 0 0 "[ . 1 . 2]" 1
119 1 2 LEU H 1 3 ALA H 4.260 . 4.260 3.924 2.495 4.354 0.094 2 0 "[ . 1 . 2]" 1
120 1 2 LEU HA 1 3 ALA H 2.920 . 2.920 2.351 2.181 2.872 . 0 0 "[ . 1 . 2]" 1
121 1 2 LEU HA 1 3 ALA MB 6.000 . 6.000 4.154 3.787 4.653 . 0 0 "[ . 1 . 2]" 1
122 1 2 LEU QB 1 3 ALA H 4.720 . 4.720 3.641 1.963 4.051 . 0 0 "[ . 1 . 2]" 1
123 1 2 LEU MD1 1 3 ALA H 6.530 . 6.530 4.186 1.900 5.459 . 15 0 "[ . 1 . 2]" 1
124 1 2 LEU MD2 1 3 ALA H 6.530 . 6.530 4.014 2.259 5.350 . 0 0 "[ . 1 . 2]" 1
125 1 2 LEU QD 1 3 ALA H 5.900 . 5.900 3.361 1.895 4.447 0.005 15 0 "[ . 1 . 2]" 1
126 1 3 ALA H 1 4 CYS H 3.360 . 3.360 2.713 2.082 3.278 . 0 0 "[ . 1 . 2]" 1
127 1 3 ALA HA 1 4 CYS H 2.920 . 2.920 2.763 2.361 2.935 0.015 15 0 "[ . 1 . 2]" 1
128 1 3 ALA MB 1 4 CYS H 4.730 . 4.730 3.692 3.638 3.732 . 0 0 "[ . 1 . 2]" 1
129 1 3 ALA MB 1 4 CYS HB2 6.440 . 6.440 3.786 3.648 4.151 . 0 0 "[ . 1 . 2]" 1
130 1 3 ALA MB 1 4 CYS HB3 6.000 . 6.000 4.538 4.371 4.984 . 0 0 "[ . 1 . 2]" 1
131 1 4 CYS H 1 5 LEU H 3.360 . 3.360 3.416 3.391 3.428 0.068 7 0 "[ . 1 . 2]" 1
132 1 4 CYS H 1 5 LEU QD 7.590 . 7.590 3.572 3.324 3.997 . 0 0 "[ . 1 . 2]" 1
133 1 4 CYS HA 1 5 LEU H 3.000 . 3.000 2.237 2.218 2.250 . 0 0 "[ . 1 . 2]" 1
134 1 4 CYS HB2 1 5 LEU H 4.760 . 4.760 4.557 4.546 4.571 . 0 0 "[ . 1 . 2]" 1
135 1 4 CYS HB3 1 5 LEU H 4.760 . 4.760 4.438 4.417 4.455 . 0 0 "[ . 1 . 2]" 1
136 1 5 LEU H 1 6 PHE H 3.280 . 3.280 2.537 2.452 2.647 . 0 0 "[ . 1 . 2]" 1
137 1 5 LEU H 1 6 PHE QD 7.650 . 7.650 4.752 3.919 5.267 . 0 0 "[ . 1 . 2]" 1
138 1 5 LEU HA 1 6 PHE H 3.500 . 3.500 3.515 3.502 3.528 0.028 13 0 "[ . 1 . 2]" 1
139 1 5 LEU HA 1 6 PHE QD 7.000 . 7.000 4.768 4.155 5.074 . 0 0 "[ . 1 . 2]" 1
140 1 5 LEU HB2 1 6 PHE H 5.000 . 5.000 2.775 2.633 2.914 . 0 0 "[ . 1 . 2]" 1
141 1 5 LEU HB3 1 6 PHE H 5.500 . 5.500 3.916 3.778 4.037 . 0 0 "[ . 1 . 2]" 1
142 1 5 LEU HG 1 6 PHE H 4.000 . 4.000 4.064 4.053 4.086 0.086 17 0 "[ . 1 . 2]" 1
143 1 5 LEU HG 1 6 PHE QD 7.000 . 7.000 5.071 4.465 5.617 . 0 0 "[ . 1 . 2]" 1
144 1 5 LEU QD 1 6 PHE H 7.000 . 7.000 4.061 3.994 4.098 . 0 0 "[ . 1 . 2]" 1
145 1 5 LEU QD 1 6 PHE QD 7.000 . 7.000 3.744 3.439 4.104 . 0 0 "[ . 1 . 2]" 1
146 1 5 LEU QD 1 6 PHE QE 7.000 . 7.000 3.672 3.048 4.193 . 0 0 "[ . 1 . 2]" 1
147 1 6 PHE H 1 7 GLY H 3.300 . 3.300 2.750 2.648 2.827 . 0 0 "[ . 1 . 2]" 1
148 1 6 PHE HA 1 7 GLY H 3.500 . 3.500 3.555 3.551 3.563 0.063 15 0 "[ . 1 . 2]" 1
149 1 6 PHE HB3 1 7 GLY H 4.100 . 4.100 2.741 2.668 2.954 . 0 0 "[ . 1 . 2]" 1
150 1 6 PHE HB2 1 7 GLY H 4.200 . 4.200 1.990 1.954 2.053 . 0 0 "[ . 1 . 2]" 1
151 1 6 PHE QD 1 7 GLY QA 7.540 . 7.540 5.360 5.298 5.374 . 0 0 "[ . 1 . 2]" 1
152 1 6 PHE QD 1 7 GLY H 5.000 . 5.000 3.964 3.797 4.038 . 0 0 "[ . 1 . 2]" 1
153 1 7 GLY HA2 1 8 ASN H 4.000 . 4.000 2.986 2.918 3.008 . 0 0 "[ . 1 . 2]" 1
154 1 7 GLY HA3 1 8 ASN H 4.000 . 4.000 3.511 3.504 3.534 . 0 0 "[ . 1 . 2]" 1
155 1 8 ASN HA 1 9 GLY H 3.200 . 3.200 3.207 3.076 3.245 0.045 5 0 "[ . 1 . 2]" 1
156 1 8 ASN HD21 1 9 GLY H 6.500 . 6.500 5.905 4.975 6.461 . 0 0 "[ . 1 . 2]" 1
157 1 9 GLY H 1 10 ARG H 3.050 . 3.050 2.700 2.677 2.757 . 0 0 "[ . 1 . 2]" 1
158 1 9 GLY HA2 1 10 ARG H 3.360 . 3.360 3.353 3.242 3.454 0.094 15 0 "[ . 1 . 2]" 1
159 1 9 GLY HA3 1 10 ARG H 3.530 . 3.530 3.310 3.144 3.414 . 0 0 "[ . 1 . 2]" 1
160 1 10 ARG HG2 1 11 CYS H 4.850 . 4.850 4.970 4.933 4.985 0.135 9 0 "[ . 1 . 2]" 1
161 1 10 ARG HG3 1 11 CYS H 4.880 . 4.880 4.257 4.062 4.332 . 0 0 "[ . 1 . 2]" 1
162 1 10 ARG QD 1 11 CYS H 6.390 . 6.390 5.222 4.828 5.601 . 0 0 "[ . 1 . 2]" 1
163 1 11 CYS H 1 12 SER H 4.630 . 4.630 4.432 4.423 4.435 . 0 0 "[ . 1 . 2]" 1
164 1 11 CYS HB2 1 12 SER H 3.610 . 3.610 2.330 2.192 2.388 . 0 0 "[ . 1 . 2]" 1
165 1 11 CYS HB3 1 12 SER H 3.770 . 3.770 3.628 3.579 3.675 . 0 0 "[ . 1 . 2]" 1
166 1 12 SER H 1 13 SER H 2.830 . 2.830 1.975 1.959 2.038 . 0 0 "[ . 1 . 2]" 1
167 1 12 SER HA 1 13 SER H 3.330 . 3.330 3.438 3.256 3.474 0.144 11 0 "[ . 1 . 2]" 1
168 1 13 SER H 1 14 ASN H 5.530 . 5.530 4.375 4.339 4.390 . 0 0 "[ . 1 . 2]" 1
169 1 13 SER HA 1 14 ASN H 3.020 . 3.020 2.627 2.520 2.672 . 0 0 "[ . 1 . 2]" 1
170 1 13 SER HB2 1 14 ASN H 3.640 . 3.640 2.197 2.102 2.404 . 0 0 "[ . 1 . 2]" 1
171 1 13 SER HB3 1 14 ASN H 3.920 . 3.920 3.622 3.389 3.756 . 0 0 "[ . 1 . 2]" 1
172 1 14 ASN H 1 15 ARG H 3.790 . 3.790 2.656 2.609 2.713 . 0 0 "[ . 1 . 2]" 1
173 1 14 ASN HB2 1 15 ARG H 3.830 . 3.830 2.886 2.819 2.923 . 0 0 "[ . 1 . 2]" 1
174 1 15 ARG H 1 16 ASP H 3.020 . 3.020 2.703 2.682 2.724 . 0 0 "[ . 1 . 2]" 1
175 1 15 ARG HA 1 16 ASP H 3.370 . 3.370 3.407 3.404 3.409 0.039 18 0 "[ . 1 . 2]" 1
176 1 15 ARG QG 1 16 ASP H 5.740 . 5.740 4.453 4.279 4.576 . 0 0 "[ . 1 . 2]" 1
177 1 15 ARG HB2 1 16 ASP H 4.940 . 4.940 3.695 3.375 4.177 . 0 0 "[ . 1 . 2]" 1
178 1 15 ARG HB3 1 16 ASP H 4.600 . 4.600 3.746 3.341 4.155 . 0 0 "[ . 1 . 2]" 1
179 1 16 ASP H 1 17 CYS H 2.800 . 2.800 2.718 2.708 2.732 . 0 0 "[ . 1 . 2]" 1
180 1 16 ASP H 1 17 CYS HA 7.500 . 7.500 5.074 5.049 5.101 . 0 0 "[ . 1 . 2]" 1
181 1 16 ASP H 1 17 CYS HB3 6.500 . 6.500 5.928 5.892 5.964 . 0 0 "[ . 1 . 2]" 1
182 1 16 ASP H 1 17 CYS HB2 5.500 . 5.500 4.588 4.527 4.659 . 0 0 "[ . 1 . 2]" 1
183 1 16 ASP HA 1 17 CYS H 3.240 . 3.240 3.184 3.164 3.205 . 0 0 "[ . 1 . 2]" 1
184 1 16 ASP HB3 1 17 CYS H 4.260 . 4.260 4.233 4.220 4.256 . 0 0 "[ . 1 . 2]" 1
185 1 16 ASP HB2 1 17 CYS H 3.920 . 3.920 3.944 3.929 3.960 0.040 9 0 "[ . 1 . 2]" 1
186 1 17 CYS H 1 18 CYS H 4.500 . 4.500 4.435 4.420 4.449 . 0 0 "[ . 1 . 2]" 1
187 1 17 CYS HA 1 18 CYS H 3.000 . 3.000 2.729 2.700 2.762 . 0 0 "[ . 1 . 2]" 1
188 1 17 CYS HA 1 18 CYS QB 6.300 . 6.300 4.697 4.680 4.724 . 0 0 "[ . 1 . 2]" 1
189 1 17 CYS HB3 1 18 CYS H 3.150 . 3.150 1.966 1.959 1.977 . 0 0 "[ . 1 . 2]" 1
190 1 17 CYS HB2 1 18 CYS H 3.520 . 3.520 3.176 3.102 3.241 . 0 0 "[ . 1 . 2]" 1
191 1 18 CYS H 1 19 GLU H 4.500 . 4.500 4.473 4.456 4.505 0.005 9 0 "[ . 1 . 2]" 1
192 1 18 CYS HA 1 19 GLU H 3.000 . 3.000 2.626 2.576 2.658 . 0 0 "[ . 1 . 2]" 1
193 1 18 CYS HB2 1 19 GLU H 3.900 . 3.900 3.141 3.098 3.221 . 0 0 "[ . 1 . 2]" 1
194 1 18 CYS HB3 1 19 GLU H 3.300 . 3.300 2.155 2.105 2.239 . 0 0 "[ . 1 . 2]" 1
195 1 19 GLU H 1 20 LEU H 3.270 . 3.270 2.808 2.717 2.872 . 0 0 "[ . 1 . 2]" 1
196 1 19 GLU HA 1 20 LEU H 4.000 . 4.000 3.583 3.570 3.592 . 0 0 "[ . 1 . 2]" 1
197 1 19 GLU HB2 1 20 LEU H 3.890 . 3.890 3.477 2.734 3.752 . 0 0 "[ . 1 . 2]" 1
198 1 19 GLU HB3 1 20 LEU H 3.740 . 3.740 2.471 2.304 2.975 . 0 0 "[ . 1 . 2]" 1
199 1 20 LEU H 1 21 THR H 3.040 . 3.040 2.752 2.723 2.771 . 0 0 "[ . 1 . 2]" 1
200 1 20 LEU HA 1 21 THR H 3.860 . 3.860 3.482 3.466 3.496 . 0 0 "[ . 1 . 2]" 1
201 1 20 LEU QB 1 21 THR H 4.970 . 4.970 2.973 2.864 3.651 . 0 0 "[ . 1 . 2]" 1
202 1 20 LEU MD2 1 21 THR H 6.530 . 6.530 4.674 3.758 5.105 . 0 0 "[ . 1 . 2]" 1
203 1 21 THR H 1 22 PRO QG 6.400 . 6.400 5.057 4.969 5.133 . 0 0 "[ . 1 . 2]" 1
204 1 21 THR H 1 22 PRO HD2 4.570 . 4.570 4.537 4.456 4.621 0.051 20 0 "[ . 1 . 2]" 1
205 1 21 THR H 1 22 PRO HD3 4.260 . 4.260 3.458 3.433 3.488 . 0 0 "[ . 1 . 2]" 1
206 1 21 THR HA 1 22 PRO HD2 3.170 . 3.170 2.268 2.178 2.355 . 0 0 "[ . 1 . 2]" 1
207 1 21 THR HA 1 22 PRO HD3 2.960 . 2.960 2.430 2.340 2.505 . 0 0 "[ . 1 . 2]" 1
208 1 22 PRO HA 1 23 VAL H 3.210 . 3.210 3.303 3.273 3.328 0.118 12 0 "[ . 1 . 2]" 1
209 1 22 PRO QB 1 23 VAL H 6.120 . 6.120 3.825 3.797 3.858 . 0 0 "[ . 1 . 2]" 1
210 1 22 PRO QB 1 23 VAL MG2 7.920 . 7.920 5.271 5.130 5.317 . 0 0 "[ . 1 . 2]" 1
211 1 21 THR H 1 22 PRO QB 5.800 . 5.800 5.031 4.972 5.066 . 0 0 "[ . 1 . 2]" 1
212 1 22 PRO HD2 1 23 VAL H 3.760 . 3.760 2.919 2.818 2.993 . 0 0 "[ . 1 . 2]" 1
213 1 22 PRO HD3 1 23 VAL H 4.560 . 4.560 4.030 3.953 4.090 . 0 0 "[ . 1 . 2]" 1
214 1 23 VAL H 1 24 CYS H 4.570 . 4.570 4.480 4.469 4.491 . 0 0 "[ . 1 . 2]" 1
215 1 23 VAL HA 1 24 CYS H 2.800 . 2.800 2.241 2.223 2.257 . 0 0 "[ . 1 . 2]" 1
216 1 23 VAL HA 1 24 CYS HB3 5.000 . 5.000 4.520 4.486 4.548 . 0 0 "[ . 1 . 2]" 1
217 1 23 VAL HA 1 24 CYS HB2 4.800 . 4.800 4.474 4.449 4.492 . 0 0 "[ . 1 . 2]" 1
218 1 23 VAL HB 1 24 CYS H 5.040 . 5.040 4.056 4.032 4.087 . 0 0 "[ . 1 . 2]" 1
219 1 23 VAL MG2 1 24 CYS H 4.950 . 4.950 2.180 2.058 2.261 . 0 0 "[ . 1 . 2]" 1
220 1 23 VAL MG2 1 24 CYS HA 6.310 . 6.310 3.749 3.626 3.882 . 0 0 "[ . 1 . 2]" 1
221 1 23 VAL MG1 1 24 CYS H 4.050 . 4.050 3.735 3.645 3.782 . 0 0 "[ . 1 . 2]" 1
222 1 23 VAL MG1 1 24 CYS HA 6.530 . 6.530 3.865 3.827 3.902 . 0 0 "[ . 1 . 2]" 1
223 1 24 CYS H 1 25 LYS H 4.110 . 4.110 3.917 3.868 3.951 . 0 0 "[ . 1 . 2]" 1
224 1 24 CYS HA 1 25 LYS H 3.020 . 3.020 2.249 2.237 2.259 . 0 0 "[ . 1 . 2]" 1
225 1 24 CYS HA 1 25 LYS QE 6.390 . 6.390 5.492 5.074 5.746 . 0 0 "[ . 1 . 2]" 1
226 1 24 CYS HB3 1 25 LYS H 4.820 . 4.820 4.475 4.462 4.484 . 0 0 "[ . 1 . 2]" 1
227 1 24 CYS HB2 1 25 LYS H 4.510 . 4.510 4.550 4.534 4.558 0.048 18 0 "[ . 1 . 2]" 1
228 1 25 LYS HA 1 26 ARG H 2.800 . 2.800 2.274 2.240 2.309 . 0 0 "[ . 1 . 2]" 1
229 1 25 LYS HA 1 26 ARG QG 6.390 . 6.390 4.728 4.204 5.459 . 0 0 "[ . 1 . 2]" 1
230 1 25 LYS HB3 1 26 ARG H 4.140 . 4.140 3.413 2.878 4.028 . 0 0 "[ . 1 . 2]" 1
231 1 26 ARG H 1 27 GLY H 3.280 . 3.280 2.701 2.667 2.730 . 0 0 "[ . 1 . 2]" 1
232 1 26 ARG H 1 27 GLY QA 5.800 . 5.800 4.607 4.579 4.629 . 0 0 "[ . 1 . 2]" 1
233 1 26 ARG HA 1 27 GLY H 3.070 . 3.070 2.916 2.885 2.947 . 0 0 "[ . 1 . 2]" 1
234 1 26 ARG HA 1 27 GLY QA 5.340 . 5.340 4.117 4.109 4.127 . 0 0 "[ . 1 . 2]" 1
235 1 26 ARG HB2 1 27 GLY H 4.760 . 4.760 4.207 4.105 4.253 . 0 0 "[ . 1 . 2]" 1
236 1 26 ARG HB3 1 27 GLY H 4.390 . 4.390 4.359 4.324 4.438 0.048 18 0 "[ . 1 . 2]" 1
237 1 26 ARG QG 1 27 GLY H 6.390 . 6.390 4.564 4.483 4.780 . 0 0 "[ . 1 . 2]" 1
238 1 27 GLY H 1 28 SER H 4.000 . 4.000 2.683 2.662 2.705 . 0 0 "[ . 1 . 2]" 1
239 1 27 GLY QA 1 28 SER H 4.340 . 4.340 2.832 2.822 2.857 . 0 0 "[ . 1 . 2]" 1
240 1 28 SER H 1 29 CYS H 4.570 . 4.570 4.447 4.435 4.458 . 0 0 "[ . 1 . 2]" 1
241 1 28 SER HA 1 29 CYS H 2.890 . 2.890 2.476 2.374 2.507 . 0 0 "[ . 1 . 2]" 1
242 1 28 SER HB3 1 29 CYS H 3.700 . 3.700 2.448 2.345 2.709 . 0 0 "[ . 1 . 2]" 1
243 1 28 SER HB2 1 29 CYS H 4.490 . 4.490 3.819 3.709 3.998 . 0 0 "[ . 1 . 2]" 1
244 1 29 CYS H 1 30 VAL H 4.520 . 4.520 4.539 4.529 4.570 0.050 15 0 "[ . 1 . 2]" 1
245 1 29 CYS H 1 30 VAL MG1 6.530 . 6.530 3.705 3.652 3.810 . 0 0 "[ . 1 . 2]" 1
246 1 29 CYS H 1 30 VAL MG2 6.530 . 6.530 5.228 5.194 5.312 . 0 0 "[ . 1 . 2]" 1
247 1 29 CYS HA 1 30 VAL H 2.830 . 2.830 2.245 2.234 2.258 . 0 0 "[ . 1 . 2]" 1
248 1 29 CYS HA 1 30 VAL MG1 6.310 . 6.310 3.544 3.503 3.590 . 0 0 "[ . 1 . 2]" 1
249 1 29 CYS HA 1 30 VAL MG2 5.230 . 5.230 3.663 3.632 3.699 . 0 0 "[ . 1 . 2]" 1
250 1 29 CYS HB3 1 30 VAL H 3.920 . 3.920 3.058 2.987 3.118 . 0 0 "[ . 1 . 2]" 1
251 1 29 CYS HB3 1 30 VAL HA 4.330 . 4.330 4.292 4.245 4.327 . 0 0 "[ . 1 . 2]" 1
252 1 29 CYS HB3 1 30 VAL MG1 5.880 . 5.880 4.627 4.617 4.657 . 0 0 "[ . 1 . 2]" 1
253 1 29 CYS HB2 1 30 VAL H 4.170 . 4.170 4.077 4.025 4.124 . 0 0 "[ . 1 . 2]" 1
254 1 30 VAL H 1 31 SER H 4.260 . 4.260 4.354 4.338 4.375 0.115 20 0 "[ . 1 . 2]" 1
255 1 30 VAL HA 1 31 SER H 2.900 . 2.900 2.619 2.497 2.689 . 0 0 "[ . 1 . 2]" 1
256 1 30 VAL HB 1 31 SER H 2.960 . 2.960 2.116 2.027 2.300 . 0 0 "[ . 1 . 2]" 1
257 1 30 VAL HB 1 31 SER HA 5.570 . 5.570 4.750 4.723 4.784 . 0 0 "[ . 1 . 2]" 1
258 1 30 VAL MG1 1 31 SER H 4.670 . 4.670 3.674 3.643 3.729 . 0 0 "[ . 1 . 2]" 1
259 1 30 VAL MG2 1 31 SER H 4.360 . 4.360 2.920 2.756 3.162 . 0 0 "[ . 1 . 2]" 1
260 1 30 VAL MG2 1 31 SER HA 5.070 . 5.070 4.085 4.058 4.097 . 0 0 "[ . 1 . 2]" 1
261 1 31 SER HA 1 32 SER H 2.890 . 2.890 2.173 2.165 2.199 . 0 0 "[ . 1 . 2]" 1
262 1 31 SER HB2 1 32 SER H 4.500 . 4.500 4.195 3.494 4.508 0.008 18 0 "[ . 1 . 2]" 1
263 1 31 SER HB3 1 32 SER H 4.500 . 4.500 3.985 3.413 4.419 . 0 0 "[ . 1 . 2]" 1
264 1 32 SER H 1 33 GLY H 3.240 . 3.240 2.711 2.239 2.940 . 0 0 "[ . 1 . 2]" 1
265 1 32 SER HA 1 33 GLY H 4.300 . 4.300 3.553 3.506 3.588 . 0 0 "[ . 1 . 2]" 1
266 1 32 SER HB2 1 33 GLY H 4.110 . 4.110 3.586 2.528 4.038 . 0 0 "[ . 1 . 2]" 1
267 1 32 SER HB3 1 33 GLY H 4.660 . 4.660 3.835 3.579 4.090 . 0 0 "[ . 1 . 2]" 1
268 1 33 GLY H 1 34 PRO HD2 5.500 . 5.500 4.344 2.178 5.238 . 0 0 "[ . 1 . 2]" 1
269 1 33 GLY H 1 34 PRO HD3 5.500 . 5.500 3.799 2.005 4.864 . 0 0 "[ . 1 . 2]" 1
270 1 34 PRO HA 1 35 GLY H 3.070 . 3.070 2.568 2.254 2.942 . 0 0 "[ . 1 . 2]" 1
271 1 34 PRO HB3 1 35 GLY H 4.850 . 4.850 4.018 3.232 4.702 . 0 0 "[ . 1 . 2]" 1
272 1 34 PRO HB2 1 35 GLY H 4.760 . 4.760 3.359 1.995 4.362 . 0 0 "[ . 1 . 2]" 1
273 1 34 PRO QG 1 35 GLY H 6.400 . 6.400 4.404 3.723 4.914 . 0 0 "[ . 1 . 2]" 1
274 1 34 PRO HD2 1 35 GLY H 5.500 . 5.500 4.716 3.457 5.310 . 0 0 "[ . 1 . 2]" 1
275 1 35 GLY H 1 36 LEU H 3.520 . 3.520 2.752 1.994 3.522 0.002 10 0 "[ . 1 . 2]" 1
276 1 35 GLY QA 1 36 LEU H 3.910 . 3.910 2.513 2.168 2.807 . 0 0 "[ . 1 . 2]" 1
277 1 36 LEU HA 1 37 VAL H 3.050 . 3.050 2.380 2.188 2.986 . 0 0 "[ . 1 . 2]" 1
278 1 37 VAL HB 1 38 GLY H 4.730 . 4.730 2.237 1.969 3.325 . 0 0 "[ . 1 . 2]" 1
279 1 37 VAL HB 1 38 GLY QA 4.330 . 4.330 3.864 3.744 3.957 . 0 0 "[ . 1 . 2]" 1
280 1 39 GLY QA 1 40 ILE H 3.910 . 3.910 2.299 2.155 2.825 . 0 0 "[ . 1 . 2]" 1
281 1 40 ILE H 1 41 LEU H 3.610 . 3.610 2.713 2.068 3.622 0.012 5 0 "[ . 1 . 2]" 1
282 1 40 ILE HA 1 41 LEU H 3.340 . 3.340 3.068 2.363 3.473 0.133 17 0 "[ . 1 . 2]" 1
283 1 40 ILE HB 1 41 LEU H 4.330 . 4.330 3.977 2.970 4.415 0.085 5 0 "[ . 1 . 2]" 1
284 1 40 ILE MG 1 41 LEU H 5.570 . 5.570 3.556 2.155 4.169 . 0 0 "[ . 1 . 2]" 1
285 1 41 LEU HA 1 42 GLY H 3.010 . 3.010 2.397 2.185 2.898 . 0 0 "[ . 1 . 2]" 1
286 1 42 GLY H 1 43 GLY H 3.790 . 3.790 3.000 2.030 3.797 0.007 9 0 "[ . 1 . 2]" 1
287 1 43 GLY H 1 44 ILE H 4.010 . 4.010 3.544 2.028 4.011 0.001 2 0 "[ . 1 . 2]" 1
288 1 43 GLY HA2 1 44 ILE H 3.300 . 3.300 2.688 2.185 3.312 0.012 20 0 "[ . 1 . 2]" 1
289 1 43 GLY HA3 1 44 ILE H 3.450 . 3.450 2.980 2.181 3.501 0.051 1 0 "[ . 1 . 2]" 1
290 1 44 ILE HB 1 45 LEU H 5.320 . 5.320 3.674 2.206 4.682 . 0 0 "[ . 1 . 2]" 1
291 1 1 LEU QB 1 3 ALA H 6.200 . 6.200 4.627 2.563 5.583 . 0 0 "[ . 1 . 2]" 1
292 1 4 CYS QB 1 6 PHE H 4.900 . 4.900 4.440 4.426 4.459 . 0 0 "[ . 1 . 2]" 1
293 1 6 PHE HB3 1 8 ASN H 4.500 . 4.500 2.711 2.634 2.851 . 0 0 "[ . 1 . 2]" 1
294 1 6 PHE HB2 1 8 ASN H 4.500 . 4.500 3.240 3.082 3.338 . 0 0 "[ . 1 . 2]" 1
295 1 8 ASN HD21 1 10 ARG HG2 7.250 . 7.250 4.704 2.651 5.670 . 0 0 "[ . 1 . 2]" 1
296 1 8 ASN HD21 1 10 ARG HG3 7.250 . 7.250 5.447 3.952 6.672 . 0 0 "[ . 1 . 2]" 1
297 1 8 ASN HD22 1 10 ARG HG2 7.250 . 7.250 5.753 4.335 6.299 . 0 0 "[ . 1 . 2]" 1
298 1 8 ASN HD22 1 10 ARG HG3 7.250 . 7.250 6.524 5.532 6.953 . 0 0 "[ . 1 . 2]" 1
299 1 8 ASN HD22 1 10 ARG QD 8.500 . 8.500 5.547 3.267 7.022 . 0 0 "[ . 1 . 2]" 1
300 1 11 CYS HB2 1 13 SER H 4.140 . 4.140 2.547 2.285 2.612 . 0 0 "[ . 1 . 2]" 1
301 1 11 CYS HB3 1 13 SER H 4.300 . 4.300 4.282 4.036 4.337 0.037 5 0 "[ . 1 . 2]" 1
302 1 13 SER HA 1 15 ARG H 6.000 . 6.000 4.546 4.481 4.599 . 0 0 "[ . 1 . 2]" 1
303 1 15 ARG HA 1 17 CYS H 3.300 . 3.300 3.372 3.358 3.382 0.082 18 0 "[ . 1 . 2]" 1
304 1 18 CYS HB2 1 20 LEU H 4.540 . 4.540 3.270 3.159 3.365 . 0 0 "[ . 1 . 2]" 1
305 1 18 CYS HB3 1 20 LEU H 4.570 . 4.570 3.442 3.336 3.545 . 0 0 "[ . 1 . 2]" 1
306 1 19 GLU H 1 21 THR H 4.450 . 4.450 3.993 3.974 4.024 . 0 0 "[ . 1 . 2]" 1
307 1 19 GLU HA 1 21 THR H 4.260 . 4.260 3.878 3.807 3.962 . 0 0 "[ . 1 . 2]" 1
308 1 21 THR HB 1 23 VAL H 3.950 . 3.950 3.287 3.212 3.341 . 0 0 "[ . 1 . 2]" 1
309 1 23 VAL MG2 1 25 LYS H 6.370 . 6.370 3.392 3.284 3.555 . 0 0 "[ . 1 . 2]" 1
310 1 23 VAL MG1 1 25 LYS H 5.780 . 5.780 3.813 3.651 3.945 . 0 0 "[ . 1 . 2]" 1
311 1 23 VAL MG1 1 25 LYS HA 6.220 . 6.220 5.613 5.349 5.771 . 0 0 "[ . 1 . 2]" 1
312 1 23 VAL MG1 1 25 LYS QD 7.420 . 7.420 4.592 3.852 5.358 . 0 0 "[ . 1 . 2]" 1
313 1 25 LYS H 1 27 GLY H 5.500 . 5.500 4.635 4.590 4.684 . 0 0 "[ . 1 . 2]" 1
314 1 25 LYS H 1 27 GLY QA 6.330 . 6.330 5.345 5.304 5.361 . 0 0 "[ . 1 . 2]" 1
315 1 25 LYS HA 1 27 GLY H 4.230 . 4.230 3.532 3.422 3.641 . 0 0 "[ . 1 . 2]" 1
316 1 26 ARG H 1 28 SER H 5.500 . 5.500 4.208 4.182 4.235 . 0 0 "[ . 1 . 2]" 1
317 1 26 ARG HA 1 28 SER H 5.070 . 5.070 4.503 4.445 4.546 . 0 0 "[ . 1 . 2]" 1
318 1 28 SER HB3 1 30 VAL MG1 6.000 . 6.000 3.241 3.163 3.362 . 0 0 "[ . 1 . 2]" 1
319 1 28 SER HB2 1 30 VAL MG1 5.500 . 5.500 3.801 3.681 3.975 . 0 0 "[ . 1 . 2]" 1
320 1 30 VAL MG2 1 32 SER H 5.540 . 5.540 4.184 3.845 4.404 . 0 0 "[ . 1 . 2]" 1
321 1 13 SER H 1 16 ASP H 3.760 . 3.760 3.328 3.288 3.522 . 0 0 "[ . 1 . 2]" 1
322 1 13 SER H 1 16 ASP HB2 3.770 . 3.770 1.981 1.950 2.108 . 0 0 "[ . 1 . 2]" 1
323 1 13 SER H 1 16 ASP HB3 4.500 . 4.500 3.400 3.357 3.424 . 0 0 "[ . 1 . 2]" 1
324 1 18 CYS H 1 21 THR H 4.690 . 4.690 3.437 3.383 3.494 . 0 0 "[ . 1 . 2]" 1
325 1 18 CYS HB2 1 21 THR H 4.980 . 4.980 3.137 2.992 3.188 . 0 0 "[ . 1 . 2]" 1
326 1 18 CYS HB3 1 21 THR H 5.070 . 5.070 4.295 4.172 4.360 . 0 0 "[ . 1 . 2]" 1
327 1 25 LYS H 1 28 SER H 3.280 . 3.280 3.294 3.248 3.311 0.031 9 0 "[ . 1 . 2]" 1
328 1 25 LYS H 1 28 SER HB2 5.500 . 5.500 4.474 4.331 4.599 . 0 0 "[ . 1 . 2]" 1
329 1 25 LYS HA 1 28 SER H 5.230 . 5.230 4.211 4.170 4.244 . 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 22
_Distance_constraint_stats_list.Viol_count 109
_Distance_constraint_stats_list.Viol_total 122.057
_Distance_constraint_stats_list.Viol_max 0.156
_Distance_constraint_stats_list.Viol_rms 0.0321
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0139
_Distance_constraint_stats_list.Viol_average_violations_only 0.0560
_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 6 PHE 0.310 0.036 15 0 "[ . 1 . 2]"
1 10 ARG 0.310 0.036 15 0 "[ . 1 . 2]"
1 11 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 SER 1.339 0.065 9 0 "[ . 1 . 2]"
1 16 ASP 1.339 0.065 9 0 "[ . 1 . 2]"
1 23 VAL 2.439 0.156 19 0 "[ . 1 . 2]"
1 24 CYS 0.223 0.043 20 0 "[ . 1 . 2]"
1 25 LYS 1.792 0.127 20 0 "[ . 1 . 2]"
1 29 CYS 1.780 0.127 20 0 "[ . 1 . 2]"
1 30 VAL 2.674 0.156 19 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 6 PHE HB2 1 10 ARG H 5.500 . 5.500 5.487 5.097 5.536 0.036 15 0 "[ . 1 . 2]" 2
2 1 12 SER H 1 16 ASP H 4.380 . 4.380 4.401 4.392 4.413 0.033 2 0 "[ . 1 . 2]" 2
3 1 12 SER H 1 16 ASP HA 4.690 . 4.690 4.736 4.703 4.755 0.065 9 0 "[ . 1 . 2]" 2
4 1 12 SER H 1 16 ASP HB3 4.050 . 4.050 2.519 2.402 2.548 . 0 0 "[ . 1 . 2]" 2
5 1 12 SER H 1 16 ASP HB2 3.830 . 3.830 2.264 2.227 2.286 . 0 0 "[ . 1 . 2]" 2
6 1 25 LYS H 1 29 CYS HA 3.360 . 3.360 3.449 3.436 3.487 0.127 20 0 "[ . 1 . 2]" 2
7 1 11 CYS HB2 1 16 ASP H 5.500 . 5.500 3.593 3.541 3.764 . 0 0 "[ . 1 . 2]" 2
8 1 11 CYS HB3 1 16 ASP H 5.500 . 5.500 4.651 4.542 4.894 . 0 0 "[ . 1 . 2]" 2
9 1 11 CYS HB3 1 16 ASP HB2 4.500 . 4.500 3.302 3.230 3.509 . 0 0 "[ . 1 . 2]" 2
10 1 24 CYS HA 1 29 CYS HA 4.500 . 4.500 2.456 2.427 2.491 . 0 0 "[ . 1 . 2]" 2
11 1 24 CYS HA 1 29 CYS HB3 6.000 . 6.000 4.583 4.523 4.659 . 0 0 "[ . 1 . 2]" 2
12 1 24 CYS HA 1 29 CYS HB2 6.390 . 6.390 5.301 5.272 5.341 . 0 0 "[ . 1 . 2]" 2
13 1 25 LYS H 1 30 VAL H 4.330 . 4.330 4.163 4.101 4.345 0.015 20 0 "[ . 1 . 2]" 2
14 1 25 LYS H 1 30 VAL MG1 5.750 . 5.750 3.937 3.889 4.036 . 0 0 "[ . 1 . 2]" 2
15 1 25 LYS H 1 30 VAL MG2 6.000 . 6.000 3.409 3.347 3.593 . 0 0 "[ . 1 . 2]" 2
16 1 23 VAL H 1 29 CYS HA 4.570 . 4.570 4.554 4.521 4.573 0.003 14 0 "[ . 1 . 2]" 2
17 1 23 VAL MG1 1 29 CYS HA 6.530 . 6.530 3.643 3.603 3.674 . 0 0 "[ . 1 . 2]" 2
18 1 24 CYS HA 1 30 VAL H 3.760 . 3.760 3.761 3.725 3.803 0.043 20 0 "[ . 1 . 2]" 2
19 1 23 VAL H 1 30 VAL H 3.270 . 3.270 3.213 3.177 3.236 . 0 0 "[ . 1 . 2]" 2
20 1 23 VAL HB 1 30 VAL H 4.800 2.200 4.800 4.922 4.875 4.956 0.156 19 0 "[ . 1 . 2]" 2
21 1 23 VAL MG2 1 30 VAL H 5.500 2.950 5.500 4.210 4.136 4.364 . 0 0 "[ . 1 . 2]" 2
22 1 23 VAL MG1 1 30 VAL H 6.030 . 6.030 2.054 2.029 2.089 . 0 0 "[ . 1 . 2]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 30
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_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 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 SER 0.000 0.000 . 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 ASN HB3 1 23 VAL HA 6.000 . 6.000 4.030 3.732 4.117 . 0 0 "[ . 1 . 2]" 3
2 1 14 ASN HD21 1 23 VAL HA 5.410 . 5.410 2.861 2.833 2.905 . 0 0 "[ . 1 . 2]" 3
3 1 14 ASN HD21 1 23 VAL MG2 6.530 . 6.530 3.890 3.671 4.053 . 0 0 "[ . 1 . 2]" 3
4 1 14 ASN HD21 1 23 VAL MG1 6.530 . 6.530 5.488 5.476 5.496 . 0 0 "[ . 1 . 2]" 3
5 1 14 ASN HD22 1 23 VAL HA 4.720 . 4.720 2.379 2.275 2.677 . 0 0 "[ . 1 . 2]" 3
6 1 14 ASN HD22 1 23 VAL MG2 6.530 . 6.530 2.547 2.334 2.683 . 0 0 "[ . 1 . 2]" 3
7 1 14 ASN HD22 1 23 VAL MG1 6.530 . 6.530 4.810 4.748 4.905 . 0 0 "[ . 1 . 2]" 3
8 1 21 THR HB 1 30 VAL H 5.190 . 5.190 2.452 2.354 2.513 . 0 0 "[ . 1 . 2]" 3
9 1 21 THR MG 1 30 VAL HA . . 3.500 2.407 1.959 2.504 . 0 0 "[ . 1 . 2]" 3
10 1 22 PRO HD2 1 31 SER HA 3.550 . 3.550 1.967 1.938 1.982 . 0 0 "[ . 1 . 2]" 3
11 1 22 PRO HD3 1 31 SER HA 3.920 . 3.920 3.107 2.757 3.330 . 0 0 "[ . 1 . 2]" 3
12 1 23 VAL MG1 1 32 SER HA 6.530 . 6.530 2.623 2.081 3.757 . 0 0 "[ . 1 . 2]" 3
13 1 21 THR MG 1 30 VAL HB 5.500 . 5.500 4.366 4.157 4.437 . 0 0 "[ . 1 . 2]" 3
14 1 14 ASN H 1 24 CYS HB3 6.000 . 6.000 3.173 3.047 3.275 . 0 0 "[ . 1 . 2]" 3
15 1 14 ASN H 1 24 CYS HB2 6.000 . 6.000 4.056 3.983 4.138 . 0 0 "[ . 1 . 2]" 3
16 1 14 ASN HA 1 24 CYS H 3.600 . 3.600 3.009 2.845 3.089 . 0 0 "[ . 1 . 2]" 3
17 1 14 ASN HA 1 24 CYS HB3 4.050 . 4.050 2.284 2.121 2.429 . 0 0 "[ . 1 . 2]" 3
18 1 14 ASN HA 1 24 CYS HB2 3.580 . 3.580 2.049 1.996 2.220 . 0 0 "[ . 1 . 2]" 3
19 1 14 ASN HB3 1 24 CYS H 6.000 . 6.000 4.446 4.215 4.579 . 0 0 "[ . 1 . 2]" 3
20 1 14 ASN HD22 1 24 CYS H 5.500 . 5.500 2.966 2.858 3.158 . 0 0 "[ . 1 . 2]" 3
21 1 21 THR H 1 31 SER HA 5.850 . 5.850 5.285 4.930 5.605 . 0 0 "[ . 1 . 2]" 3
22 1 21 THR HA 1 31 SER HA 3.050 . 3.050 2.448 2.121 2.779 . 0 0 "[ . 1 . 2]" 3
23 1 21 THR HA 1 31 SER HB2 6.000 . 6.000 4.540 3.256 5.337 . 0 0 "[ . 1 . 2]" 3
24 1 21 THR HB 1 31 SER H 6.190 . 6.190 4.582 4.275 4.994 . 0 0 "[ . 1 . 2]" 3
25 1 21 THR HB 1 31 SER HA 5.010 . 5.010 4.236 3.934 4.621 . 0 0 "[ . 1 . 2]" 3
26 1 21 THR MG 1 31 SER H 7.000 . 7.000 3.536 3.113 3.814 . 0 0 "[ . 1 . 2]" 3
27 1 22 PRO HG2 1 32 SER H 5.500 . 5.500 2.432 1.999 2.861 . 0 0 "[ . 1 . 2]" 3
28 1 22 PRO HG3 1 32 SER H 6.000 . 6.000 3.739 3.418 4.118 . 0 0 "[ . 1 . 2]" 3
29 1 22 PRO HD2 1 32 SER H 3.540 . 3.540 1.959 1.937 2.000 . 0 0 "[ . 1 . 2]" 3
30 1 22 PRO HD3 1 32 SER H 4.860 . 4.860 3.557 3.485 3.654 . 0 0 "[ . 1 . 2]" 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 27
_Distance_constraint_stats_list.Viol_count 108
_Distance_constraint_stats_list.Viol_total 121.725
_Distance_constraint_stats_list.Viol_max 0.144
_Distance_constraint_stats_list.Viol_rms 0.0282
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0113
_Distance_constraint_stats_list.Viol_average_violations_only 0.0564
_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 4 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 LEU 0.337 0.048 7 0 "[ . 1 . 2]"
1 9 GLY 2.543 0.106 15 0 "[ . 1 . 2]"
1 10 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 CYS 1.032 0.069 14 0 "[ . 1 . 2]"
1 13 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 CYS 0.049 0.019 9 0 "[ . 1 . 2]"
1 18 CYS 0.288 0.048 7 0 "[ . 1 . 2]"
1 19 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 THR 2.175 0.144 10 0 "[ . 1 . 2]"
1 24 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 GLY 0.096 0.016 15 0 "[ . 1 . 2]"
1 28 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 CYS 3.479 0.106 15 0 "[ . 1 . 2]"
1 32 SER 2.175 0.144 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 13 SER HA 1 24 CYS HB3 4.170 . 4.170 3.263 3.083 3.381 . 0 0 "[ . 1 . 2]" 4
2 1 13 SER HA 1 24 CYS HB2 4.850 . 4.850 4.322 4.224 4.437 . 0 0 "[ . 1 . 2]" 4
3 1 21 THR HA 1 32 SER H 3.730 . 3.730 3.839 3.798 3.874 0.144 10 0 "[ . 1 . 2]" 4
4 1 5 LEU H 1 17 CYS HA 5.500 . 5.500 5.338 5.008 5.519 0.019 9 0 "[ . 1 . 2]" 4
5 1 17 CYS HA 1 29 CYS HB2 5.500 . 5.500 4.314 4.217 4.408 . 0 0 "[ . 1 . 2]" 4
6 1 17 CYS HB3 1 29 CYS HB3 5.320 . 5.320 2.480 2.380 2.586 . 0 0 "[ . 1 . 2]" 4
7 1 17 CYS HB3 1 29 CYS HB2 4.500 . 4.500 3.906 3.802 4.004 . 0 0 "[ . 1 . 2]" 4
8 1 17 CYS HB2 1 29 CYS HA 5.500 . 5.500 4.833 4.743 4.880 . 0 0 "[ . 1 . 2]" 4
9 1 5 LEU H 1 18 CYS HB2 5.500 . 5.500 5.466 5.291 5.548 0.048 7 0 "[ . 1 . 2]" 4
10 1 5 LEU H 1 18 CYS HB3 5.500 . 5.500 4.492 4.192 4.719 . 0 0 "[ . 1 . 2]" 4
11 1 11 CYS HB2 1 24 CYS HB2 4.540 . 4.540 3.387 3.340 3.431 . 0 0 "[ . 1 . 2]" 4
12 1 11 CYS HB3 1 24 CYS HB2 5.000 . 5.000 4.068 4.016 4.119 . 0 0 "[ . 1 . 2]" 4
13 1 4 CYS HA 1 18 CYS HB2 4.000 . 4.000 3.720 3.547 3.842 . 0 0 "[ . 1 . 2]" 4
14 1 4 CYS HA 1 18 CYS HB3 4.500 . 4.500 2.378 2.087 2.623 . 0 0 "[ . 1 . 2]" 4
15 1 4 CYS HB3 1 19 GLU H 5.500 . 5.500 4.897 4.753 5.032 . 0 0 "[ . 1 . 2]" 4
16 1 11 CYS H 1 27 GLY QA 4.500 . 4.500 3.220 3.089 3.344 . 0 0 "[ . 1 . 2]" 4
17 1 11 CYS H 1 27 GLY O 2.300 2.100 2.300 2.272 2.156 2.316 0.016 15 0 "[ . 1 . 2]" 4
18 1 11 CYS N 1 27 GLY O 3.300 3.000 3.300 3.202 3.089 3.250 . 0 0 "[ . 1 . 2]" 4
19 1 11 CYS H 1 28 SER HA 3.280 . 3.280 2.739 2.630 2.971 . 0 0 "[ . 1 . 2]" 4
20 1 10 ARG HA 1 28 SER HA 4.000 . 4.000 1.975 1.962 1.988 . 0 0 "[ . 1 . 2]" 4
21 1 10 ARG HA 1 28 SER H 6.040 . 6.040 4.556 4.476 4.598 . 0 0 "[ . 1 . 2]" 4
22 1 11 CYS H 1 29 CYS H 4.600 . 4.600 4.647 4.613 4.669 0.069 14 0 "[ . 1 . 2]" 4
23 1 10 ARG HA 1 29 CYS H 4.000 . 4.000 3.739 3.625 3.799 . 0 0 "[ . 1 . 2]" 4
24 1 9 GLY QA 1 29 CYS H 5.000 . 5.000 2.716 2.371 3.171 . 0 0 "[ . 1 . 2]" 4
25 1 9 GLY HA3 1 29 CYS HB2 5.500 . 5.500 4.614 4.307 5.176 . 0 0 "[ . 1 . 2]" 4
26 1 9 GLY O 1 29 CYS H 2.700 2.500 2.700 2.464 2.452 2.478 0.048 16 0 "[ . 1 . 2]" 4
27 1 9 GLY O 1 29 CYS N 3.200 2.900 3.200 3.291 3.286 3.306 0.106 15 0 "[ . 1 . 2]" 4
stop_
save_
save_distance_constraint_statistics_5
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 5
_Distance_constraint_stats_list.Constraint_count 12
_Distance_constraint_stats_list.Viol_count 126
_Distance_constraint_stats_list.Viol_total 91.524
_Distance_constraint_stats_list.Viol_max 0.082
_Distance_constraint_stats_list.Viol_rms 0.0250
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0191
_Distance_constraint_stats_list.Viol_average_violations_only 0.0363
_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 13 SER 0.086 0.026 3 0 "[ . 1 . 2]"
1 14 ASN 0.900 0.056 11 0 "[ . 1 . 2]"
1 16 ASP 0.086 0.026 3 0 "[ . 1 . 2]"
1 17 CYS 0.900 0.056 11 0 "[ . 1 . 2]"
1 18 CYS 1.435 0.071 9 0 "[ . 1 . 2]"
1 21 THR 1.435 0.071 9 0 "[ . 1 . 2]"
1 25 LYS 2.155 0.082 16 0 "[ . 1 . 2]"
1 28 SER 2.155 0.082 16 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 18 CYS O 1 21 THR H 2.300 2.100 2.300 2.312 2.301 2.319 0.019 11 0 "[ . 1 . 2]" 5
2 1 18 CYS O 1 21 THR N 3.300 3.000 3.300 3.072 3.044 3.111 . 0 0 "[ . 1 . 2]" 5
3 1 25 LYS H 1 28 SER O 2.300 2.100 2.300 2.249 2.163 2.280 . 0 0 "[ . 1 . 2]" 5
4 1 25 LYS N 1 28 SER O 3.300 3.000 3.300 2.932 2.918 2.942 0.082 16 0 "[ . 1 . 2]" 5
5 1 25 LYS O 1 28 SER H 2.300 2.100 2.300 2.140 2.095 2.168 0.005 15 0 "[ . 1 . 2]" 5
6 1 25 LYS O 1 28 SER N 3.300 3.000 3.300 2.960 2.942 2.972 0.058 9 0 "[ . 1 . 2]" 5
7 1 18 CYS H 1 21 THR OG1 2.300 2.100 2.300 2.356 2.345 2.371 0.071 9 0 "[ . 1 . 2]" 5
8 1 18 CYS N 1 21 THR OG1 3.300 3.000 3.300 3.303 3.290 3.311 0.011 9 0 "[ . 1 . 2]" 5
9 1 13 SER O 1 16 ASP H 2.300 2.100 2.300 2.205 2.090 2.294 0.010 3 0 "[ . 1 . 2]" 5
10 1 13 SER O 1 16 ASP N 3.300 3.000 3.300 3.101 2.974 3.189 0.026 3 0 "[ . 1 . 2]" 5
11 1 14 ASN O 1 17 CYS H 2.300 2.100 2.300 2.345 2.333 2.356 0.056 11 0 "[ . 1 . 2]" 5
12 1 14 ASN O 1 17 CYS N 3.300 3.000 3.300 3.188 3.173 3.209 . 0 0 "[ . 1 . 2]" 5
stop_
save_
save_distance_constraint_statistics_6
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 6
_Distance_constraint_stats_list.Constraint_count 5
_Distance_constraint_stats_list.Viol_count 40
_Distance_constraint_stats_list.Viol_total 88.058
_Distance_constraint_stats_list.Viol_max 0.182
_Distance_constraint_stats_list.Viol_rms 0.0655
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0440
_Distance_constraint_stats_list.Viol_average_violations_only 0.1101
_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 23 VAL 4.403 0.182 20 0 "[ . 1 . 2]"
1 30 VAL 4.403 0.182 20 0 "[ . 1 . 2]"
1 31 SER 0.000 0.000 . 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 23 VAL H 1 30 VAL O 2.300 2.100 2.300 2.467 2.456 2.482 0.182 20 0 "[ . 1 . 2]" 6
2 1 23 VAL N 1 30 VAL O 3.300 3.000 3.300 3.353 3.341 3.373 0.073 20 0 "[ . 1 . 2]" 6
3 1 23 VAL O 1 30 VAL H 2.300 2.100 2.300 2.182 2.152 2.214 . 0 0 "[ . 1 . 2]" 6
4 1 23 VAL O 1 30 VAL N 3.300 3.000 3.300 3.119 3.092 3.145 . 0 0 "[ . 1 . 2]" 6
5 1 23 VAL H 1 31 SER HA 4.230 . 4.230 3.990 3.883 4.116 . 0 0 "[ . 1 . 2]" 6
stop_
save_
save_distance_constraint_statistics_7
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 7
_Distance_constraint_stats_list.Constraint_count 2
_Distance_constraint_stats_list.Viol_count 18
_Distance_constraint_stats_list.Viol_total 2.067
_Distance_constraint_stats_list.Viol_max 0.012
_Distance_constraint_stats_list.Viol_rms 0.0036
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0026
_Distance_constraint_stats_list.Viol_average_violations_only 0.0057
_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 ASN 0.103 0.012 15 0 "[ . 1 . 2]"
1 24 CYS 0.103 0.012 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 ASN OD1 1 24 CYS H 2.300 2.100 2.300 2.303 2.260 2.312 0.012 15 0 "[ . 1 . 2]" 7
2 1 14 ASN OD1 1 24 CYS N 3.300 3.000 3.300 3.147 3.109 3.179 . 0 0 "[ . 1 . 2]" 7
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