NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
386549 |
1lsi   |
4159 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1lsi
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 129
_Distance_constraint_stats_list.Viol_count 1274
_Distance_constraint_stats_list.Viol_total 3441.666
_Distance_constraint_stats_list.Viol_max 1.113
_Distance_constraint_stats_list.Viol_rms 0.1106
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0504
_Distance_constraint_stats_list.Viol_average_violations_only 0.1175
_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 ARG 22.478 1.113 1 23 [+****************-*****]
1 2 GLU 1.919 0.215 20 0 "[ . 1 . 2 ]"
1 3 CYS 4.973 0.215 20 0 "[ . 1 . 2 ]"
1 4 TYR 2.774 0.168 2 0 "[ . 1 . 2 ]"
1 5 LEU 9.028 0.410 5 0 "[ . 1 . 2 ]"
1 6 ASN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 8 HIS 2.197 0.261 3 0 "[ . 1 . 2 ]"
1 9 ASP 1.841 0.261 3 0 "[ . 1 . 2 ]"
1 10 THR 5.016 0.430 10 0 "[ . 1 . 2 ]"
1 11 GLN 3.958 0.246 10 0 "[ . 1 . 2 ]"
1 12 THR 3.107 0.297 15 0 "[ . 1 . 2 ]"
1 13 CYS 1.817 0.113 10 0 "[ . 1 . 2 ]"
1 14 PRO 21.643 1.113 1 23 [+****************-*****]
1 15 SER 0.017 0.012 11 0 "[ . 1 . 2 ]"
1 16 GLY 0.017 0.012 11 0 "[ . 1 . 2 ]"
1 19 ILE 11.051 0.383 5 0 "[ . 1 . 2 ]"
1 20 CYS 9.697 0.383 5 0 "[ . 1 . 2 ]"
1 21 TYR 0.011 0.006 14 0 "[ . 1 . 2 ]"
1 22 VAL 3.111 0.085 4 0 "[ . 1 . 2 ]"
1 23 LYS 0.684 0.077 16 0 "[ . 1 . 2 ]"
1 24 SER 0.455 0.049 2 0 "[ . 1 . 2 ]"
1 25 TRP 0.974 0.066 14 0 "[ . 1 . 2 ]"
1 26 CYS 0.818 0.123 12 0 "[ . 1 . 2 ]"
1 27 ASN 0.762 0.123 12 0 "[ . 1 . 2 ]"
1 28 ALA 4.937 0.223 21 0 "[ . 1 . 2 ]"
1 29 TRP 4.484 0.223 21 0 "[ . 1 . 2 ]"
1 30 CYS 1.136 0.160 16 0 "[ . 1 . 2 ]"
1 31 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 32 SER 3.501 0.212 21 0 "[ . 1 . 2 ]"
1 33 ARG 3.501 0.212 21 0 "[ . 1 . 2 ]"
1 35 LYS 0.002 0.002 11 0 "[ . 1 . 2 ]"
1 36 VAL 1.032 0.099 15 0 "[ . 1 . 2 ]"
1 37 LEU 0.452 0.083 6 0 "[ . 1 . 2 ]"
1 38 GLU 0.370 0.082 21 0 "[ . 1 . 2 ]"
1 39 PHE 5.228 0.172 9 0 "[ . 1 . 2 ]"
1 40 GLY 0.051 0.051 2 0 "[ . 1 . 2 ]"
1 41 CYS 4.479 0.361 16 0 "[ . 1 . 2 ]"
1 42 ALA 6.267 0.307 9 0 "[ . 1 . 2 ]"
1 43 ALA 4.651 0.105 13 0 "[ . 1 . 2 ]"
1 44 THR 1.489 0.105 13 0 "[ . 1 . 2 ]"
1 45 CYS 8.145 0.286 20 0 "[ . 1 . 2 ]"
1 46 PRO 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 47 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 48 VAL 6.807 0.293 19 0 "[ . 1 . 2 ]"
1 49 ASN 5.637 0.255 16 0 "[ . 1 . 2 ]"
1 50 THR 1.973 0.098 7 0 "[ . 1 . 2 ]"
1 51 GLY 0.058 0.027 1 0 "[ . 1 . 2 ]"
1 52 THR 0.058 0.027 1 0 "[ . 1 . 2 ]"
1 53 GLU 1.675 0.085 18 0 "[ . 1 . 2 ]"
1 54 ILE 2.309 0.103 12 0 "[ . 1 . 2 ]"
1 55 LYS 0.076 0.051 6 0 "[ . 1 . 2 ]"
1 56 CYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 57 CYS 0.118 0.083 3 0 "[ . 1 . 2 ]"
1 58 SER 8.088 0.378 14 0 "[ . 1 . 2 ]"
1 59 ALA 8.106 0.378 14 0 "[ . 1 . 2 ]"
1 60 ASP 5.300 0.340 17 0 "[ . 1 . 2 ]"
1 61 LYS 3.122 0.102 14 0 "[ . 1 . 2 ]"
1 62 CYS 0.423 0.054 9 0 "[ . 1 . 2 ]"
1 63 ASN 1.703 0.081 10 0 "[ . 1 . 2 ]"
1 64 THR 5.961 0.357 23 0 "[ . 1 . 2 ]"
1 65 TYR 6.973 0.358 4 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 1 ARG H1 1 1 ARG HA 2.600 2.200 3.000 2.881 2.668 2.965 . 0 0 "[ . 1 . 2 ]" 1
2 1 1 ARG H1 1 14 PRO HA 2.350 2.200 2.500 3.441 3.106 3.613 1.113 1 23 [+****************-*****] 1
3 1 1 ARG HA 1 2 GLU H 2.300 2.200 2.400 2.290 2.170 2.417 0.030 19 0 "[ . 1 . 2 ]" 1
4 1 1 ARG HA 1 13 CYS H 2.600 2.200 3.000 2.256 2.120 2.955 0.080 20 0 "[ . 1 . 2 ]" 1
5 1 2 GLU HA 1 3 CYS H 2.400 2.200 2.600 2.617 2.367 2.815 0.215 20 0 "[ . 1 . 2 ]" 1
6 1 2 GLU QB 1 3 CYS H 2.400 2.200 4.500 3.443 2.299 4.041 . 0 0 "[ . 1 . 2 ]" 1
7 1 3 CYS H 1 3 CYS HB2 2.400 2.200 4.900 3.315 2.886 3.841 . 0 0 "[ . 1 . 2 ]" 1
8 1 3 CYS H 1 3 CYS HB3 2.450 2.200 4.950 4.047 3.891 4.190 . 0 0 "[ . 1 . 2 ]" 1
9 1 3 CYS HA 1 4 TYR H 2.550 2.200 3.400 3.453 2.399 3.568 0.168 2 0 "[ . 1 . 2 ]" 1
10 1 3 CYS HB3 1 4 TYR H 2.400 2.200 5.000 3.629 2.508 4.457 . 0 0 "[ . 1 . 2 ]" 1
11 1 3 CYS HB2 1 12 THR HB 2.300 2.200 5.000 4.679 3.783 5.078 0.078 1 0 "[ . 1 . 2 ]" 1
12 1 4 TYR H 1 4 TYR HA 2.650 2.200 3.100 2.455 2.331 2.978 . 0 0 "[ . 1 . 2 ]" 1
13 1 5 LEU H 1 5 LEU HA 2.350 2.200 2.500 2.752 2.332 2.910 0.410 5 0 "[ . 1 . 2 ]" 1
14 1 5 LEU HA 1 5 LEU HB3 2.450 2.200 2.700 2.466 2.275 2.620 . 0 0 "[ . 1 . 2 ]" 1
15 1 5 LEU HA 1 5 LEU HG 2.500 2.200 2.800 2.648 2.372 3.004 0.204 14 0 "[ . 1 . 2 ]" 1
16 1 5 LEU MD2 1 5 LEU HG 2.400 2.200 2.600 2.126 2.107 2.156 0.093 22 0 "[ . 1 . 2 ]" 1
17 1 6 ASN H 1 6 ASN HA 2.650 2.200 3.100 2.681 2.329 2.986 . 0 0 "[ . 1 . 2 ]" 1
18 1 8 HIS HA 1 9 ASP H 2.450 2.200 2.700 2.689 2.170 2.961 0.261 3 0 "[ . 1 . 2 ]" 1
19 1 8 HIS HE1 1 37 LEU HA 2.300 2.200 5.000 4.797 4.580 5.040 0.040 10 0 "[ . 1 . 2 ]" 1
20 1 8 HIS HE1 1 37 LEU HB2 2.500 2.200 2.800 2.336 2.117 2.693 0.083 6 0 "[ . 1 . 2 ]" 1
21 1 10 THR H 1 10 THR HA 2.250 2.200 2.300 2.379 2.330 2.730 0.430 10 0 "[ . 1 . 2 ]" 1
22 1 10 THR HA 1 11 GLN H 2.400 2.200 2.600 2.570 2.426 2.667 0.067 23 0 "[ . 1 . 2 ]" 1
23 1 10 THR HA 1 39 PHE H 2.300 2.200 2.400 2.372 2.155 2.518 0.118 4 0 "[ . 1 . 2 ]" 1
24 1 10 THR HB 1 10 THR MG 2.500 2.200 2.800 2.119 2.100 2.153 0.100 19 0 "[ . 1 . 2 ]" 1
25 1 10 THR HB 1 11 GLN H 2.400 2.200 3.100 2.638 2.248 3.145 0.045 15 0 "[ . 1 . 2 ]" 1
26 1 11 GLN H 1 11 GLN HA 2.450 2.200 2.700 2.855 2.754 2.946 0.246 10 0 "[ . 1 . 2 ]" 1
27 1 12 THR H 1 12 THR HA 2.400 2.200 2.600 2.617 2.320 2.897 0.297 15 0 "[ . 1 . 2 ]" 1
28 1 12 THR HA 1 12 THR MG 2.650 2.200 3.100 2.453 2.252 2.552 . 0 0 "[ . 1 . 2 ]" 1
29 1 12 THR HA 1 13 CYS H 2.300 2.200 2.400 2.322 2.214 2.443 0.043 6 0 "[ . 1 . 2 ]" 1
30 1 12 THR HB 1 13 CYS H 2.550 2.200 2.900 2.747 2.360 3.008 0.108 9 0 "[ . 1 . 2 ]" 1
31 1 13 CYS H 1 13 CYS HB3 2.450 2.200 2.700 2.673 2.457 2.813 0.113 10 0 "[ . 1 . 2 ]" 1
32 1 15 SER HA 1 16 GLY H 2.500 2.200 2.800 2.430 2.198 2.812 0.012 11 0 "[ . 1 . 2 ]" 1
33 1 19 ILE H 1 19 ILE HB 2.400 2.200 2.600 2.693 2.663 2.773 0.173 13 0 "[ . 1 . 2 ]" 1
34 1 19 ILE H 1 42 ALA H 2.650 2.200 3.100 2.975 2.754 3.169 0.069 11 0 "[ . 1 . 2 ]" 1
35 1 19 ILE HA 1 19 ILE MG 2.950 2.200 3.700 2.210 2.171 2.274 0.029 4 0 "[ . 1 . 2 ]" 1
36 1 19 ILE HA 1 20 CYS H 2.200 2.200 2.200 2.329 2.307 2.362 0.162 12 0 "[ . 1 . 2 ]" 1
37 1 19 ILE MG 1 44 THR HA 3.100 2.200 4.000 2.858 2.795 2.896 . 0 0 "[ . 1 . 2 ]" 1
38 1 19 ILE MG 1 20 CYS H 2.650 2.200 3.100 1.957 1.817 2.065 0.383 5 0 "[ . 1 . 2 ]" 1
39 1 20 CYS H 1 58 SER HA 2.600 2.200 3.000 3.043 2.861 3.088 0.088 17 0 "[ . 1 . 2 ]" 1
40 1 20 CYS HA 1 21 TYR H 2.300 2.200 2.400 2.216 2.194 2.239 0.006 14 0 "[ . 1 . 2 ]" 1
41 1 21 TYR HA 1 22 VAL H 2.300 2.200 2.400 2.368 2.322 2.405 0.005 6 0 "[ . 1 . 2 ]" 1
42 1 22 VAL HA 1 22 VAL HB 2.550 2.200 2.900 2.398 2.370 2.423 . 0 0 "[ . 1 . 2 ]" 1
43 1 22 VAL HA 1 23 LYS H 2.350 2.200 2.500 2.194 2.171 2.227 0.029 1 0 "[ . 1 . 2 ]" 1
44 1 22 VAL HB 1 22 VAL MG1 2.500 2.200 2.800 2.146 2.116 2.158 0.084 9 0 "[ . 1 . 2 ]" 1
45 1 22 VAL HB 1 22 VAL MG2 2.300 2.200 2.400 2.128 2.115 2.144 0.085 4 0 "[ . 1 . 2 ]" 1
46 1 23 LYS H 1 39 PHE HA 2.550 2.200 2.900 2.551 2.288 2.842 . 0 0 "[ . 1 . 2 ]" 1
47 1 23 LYS HA 1 24 SER H 2.400 2.200 2.600 2.219 2.189 2.246 0.011 8 0 "[ . 1 . 2 ]" 1
48 1 23 LYS HA 1 54 ILE HA 2.550 2.200 2.900 2.223 2.123 2.478 0.077 16 0 "[ . 1 . 2 ]" 1
49 1 24 SER H 1 53 GLU H 2.650 2.200 3.100 3.025 2.654 3.134 0.034 3 0 "[ . 1 . 2 ]" 1
50 1 24 SER HA 1 25 TRP H 2.400 2.200 2.600 2.209 2.171 2.323 0.029 23 0 "[ . 1 . 2 ]" 1
51 1 24 SER HA 1 37 LEU HA 2.600 2.200 3.500 2.391 2.151 2.746 0.049 2 0 "[ . 1 . 2 ]" 1
52 1 25 TRP H 1 36 VAL H 3.300 2.100 4.500 4.525 4.451 4.566 0.066 14 0 "[ . 1 . 2 ]" 1
53 1 25 TRP HA 1 26 CYS H 3.600 2.200 5.000 2.321 2.183 2.655 0.017 21 0 "[ . 1 . 2 ]" 1
54 1 26 CYS HA 1 27 ASN H 2.450 2.200 2.700 2.631 2.297 2.823 0.123 12 0 "[ . 1 . 2 ]" 1
55 1 27 ASN H 1 27 ASN HA 2.600 2.200 3.000 2.988 2.975 2.995 . 0 0 "[ . 1 . 2 ]" 1
56 1 28 ALA H 1 29 TRP H 2.550 2.200 2.900 2.627 2.199 2.857 0.001 21 0 "[ . 1 . 2 ]" 1
57 1 28 ALA HA 1 28 ALA MB 2.550 2.200 2.900 2.125 2.101 2.149 0.099 11 0 "[ . 1 . 2 ]" 1
58 1 28 ALA HA 1 29 TRP H 2.650 2.200 3.100 3.224 2.999 3.323 0.223 21 0 "[ . 1 . 2 ]" 1
59 1 29 TRP H 1 29 TRP HA 2.650 2.200 3.100 2.971 2.956 2.986 . 0 0 "[ . 1 . 2 ]" 1
60 1 29 TRP H 1 30 CYS H 2.200 2.200 2.200 2.155 2.040 2.228 0.160 16 0 "[ . 1 . 2 ]" 1
61 1 29 TRP HA 1 29 TRP HB3 2.550 2.200 2.900 2.448 2.385 2.560 . 0 0 "[ . 1 . 2 ]" 1
62 1 29 TRP HA 1 29 TRP HB2 2.600 2.200 3.000 3.006 2.995 3.011 0.011 12 0 "[ . 1 . 2 ]" 1
63 1 31 SER H 1 31 SER HA 2.600 2.200 3.000 2.760 2.736 2.785 . 0 0 "[ . 1 . 2 ]" 1
64 1 31 SER HA 1 32 SER H 2.300 2.200 2.400 2.267 2.232 2.295 . 0 0 "[ . 1 . 2 ]" 1
65 1 32 SER HA 1 33 ARG H 2.200 2.200 2.200 2.352 2.299 2.412 0.212 21 0 "[ . 1 . 2 ]" 1
66 1 35 LYS H 1 35 LYS HA 2.650 2.200 3.100 2.775 2.759 2.790 . 0 0 "[ . 1 . 2 ]" 1
67 1 35 LYS HA 1 36 VAL H 2.400 2.200 2.600 2.326 2.198 2.517 0.002 11 0 "[ . 1 . 2 ]" 1
68 1 36 VAL H 1 36 VAL HB 2.650 2.200 3.100 3.085 2.948 3.199 0.099 15 0 "[ . 1 . 2 ]" 1
69 1 36 VAL HA 1 37 LEU H 2.450 2.200 2.700 2.506 2.410 2.635 . 0 0 "[ . 1 . 2 ]" 1
70 1 37 LEU HA 1 37 LEU HG 2.650 2.200 3.100 2.693 2.307 3.098 . 0 0 "[ . 1 . 2 ]" 1
71 1 38 GLU HA 1 39 PHE H 2.300 2.200 2.400 2.359 2.201 2.482 0.082 21 0 "[ . 1 . 2 ]" 1
72 1 39 PHE H 1 39 PHE HA 2.500 2.200 2.800 2.967 2.960 2.972 0.172 9 0 "[ . 1 . 2 ]" 1
73 1 39 PHE HA 1 40 GLY H 2.450 2.200 2.700 2.360 2.243 2.751 0.051 2 0 "[ . 1 . 2 ]" 1
74 1 41 CYS H 1 41 CYS HB2 2.450 2.200 2.700 2.669 2.454 3.061 0.361 16 0 "[ . 1 . 2 ]" 1
75 1 41 CYS HA 1 42 ALA H 2.350 2.200 2.500 2.471 2.290 2.616 0.116 3 0 "[ . 1 . 2 ]" 1
76 1 41 CYS HB3 1 42 ALA H 2.600 2.200 3.500 3.217 2.815 3.807 0.307 9 0 "[ . 1 . 2 ]" 1
77 1 42 ALA H 1 42 ALA HA 2.600 2.200 3.000 2.846 2.787 2.910 . 0 0 "[ . 1 . 2 ]" 1
78 1 42 ALA HA 1 42 ALA MB 2.400 2.200 3.100 2.113 2.103 2.144 0.097 11 0 "[ . 1 . 2 ]" 1
79 1 42 ALA HA 1 43 ALA H 2.350 2.200 2.500 2.567 2.507 2.599 0.099 12 0 "[ . 1 . 2 ]" 1
80 1 43 ALA H 1 43 ALA HA 2.550 2.200 2.900 2.972 2.970 2.974 0.074 15 0 "[ . 1 . 2 ]" 1
81 1 43 ALA H 1 43 ALA MB 2.300 2.200 2.900 2.337 2.244 2.427 . 0 0 "[ . 1 . 2 ]" 1
82 1 43 ALA H 1 44 THR H 2.450 2.200 2.700 2.137 2.095 2.164 0.105 13 0 "[ . 1 . 2 ]" 1
83 1 44 THR H 1 44 THR HA 2.600 2.200 3.000 2.953 2.927 2.965 . 0 0 "[ . 1 . 2 ]" 1
84 1 44 THR HA 1 45 CYS H 2.300 2.200 2.400 2.270 2.174 2.340 0.026 19 0 "[ . 1 . 2 ]" 1
85 1 45 CYS H 1 45 CYS HA 2.300 2.200 2.400 2.670 2.646 2.686 0.286 20 0 "[ . 1 . 2 ]" 1
86 1 45 CYS H 1 45 CYS HB2 2.400 2.200 2.600 2.296 2.190 2.475 0.010 20 0 "[ . 1 . 2 ]" 1
87 1 45 CYS H 1 45 CYS HB3 2.450 2.200 2.700 2.780 2.655 2.854 0.154 20 0 "[ . 1 . 2 ]" 1
88 1 45 CYS HA 1 45 CYS HB2 2.450 2.200 2.700 2.511 2.420 2.571 . 0 0 "[ . 1 . 2 ]" 1
89 1 46 PRO HA 1 46 PRO HB3 2.550 2.200 2.900 2.299 2.289 2.309 . 0 0 "[ . 1 . 2 ]" 1
90 1 47 SER H 1 47 SER HA 2.650 2.200 3.100 2.987 2.978 2.994 . 0 0 "[ . 1 . 2 ]" 1
91 1 48 VAL H 1 48 VAL HB 2.400 2.200 2.600 2.470 2.335 2.637 0.037 20 0 "[ . 1 . 2 ]" 1
92 1 48 VAL HA 1 48 VAL HB 2.450 2.200 2.700 2.987 2.983 2.993 0.293 19 0 "[ . 1 . 2 ]" 1
93 1 48 VAL HA 1 49 ASN H 2.400 2.200 2.600 2.286 2.198 2.606 0.006 22 0 "[ . 1 . 2 ]" 1
94 1 49 ASN H 1 49 ASN HA 2.450 2.200 2.700 2.905 2.770 2.955 0.255 16 0 "[ . 1 . 2 ]" 1
95 1 49 ASN H 1 49 ASN HB3 2.550 2.200 2.900 2.609 2.405 2.841 . 0 0 "[ . 1 . 2 ]" 1
96 1 49 ASN H 1 49 ASN HB2 2.500 2.200 2.800 2.754 2.498 2.966 0.166 18 0 "[ . 1 . 2 ]" 1
97 1 49 ASN HA 1 49 ASN HB2 2.650 2.200 3.100 2.497 2.412 2.589 . 0 0 "[ . 1 . 2 ]" 1
98 1 50 THR H 1 50 THR HB 2.650 2.200 3.100 2.725 2.436 3.126 0.026 4 0 "[ . 1 . 2 ]" 1
99 1 50 THR HB 1 50 THR MG 2.450 2.200 2.700 2.117 2.102 2.138 0.098 7 0 "[ . 1 . 2 ]" 1
100 1 51 GLY H 1 52 THR H 2.650 2.200 3.100 2.831 2.553 3.127 0.027 1 0 "[ . 1 . 2 ]" 1
101 1 52 THR H 1 52 THR HB 2.500 2.200 2.800 2.534 2.305 2.710 . 0 0 "[ . 1 . 2 ]" 1
102 1 52 THR HA 1 53 GLU H 2.400 2.200 2.600 2.292 2.213 2.486 . 0 0 "[ . 1 . 2 ]" 1
103 1 53 GLU H 1 53 GLU HA 2.550 2.200 2.900 2.965 2.935 2.985 0.085 18 0 "[ . 1 . 2 ]" 1
104 1 53 GLU HA 1 54 ILE H 2.350 2.200 2.500 2.284 2.197 2.408 0.003 19 0 "[ . 1 . 2 ]" 1
105 1 54 ILE HA 1 55 LYS H 2.350 2.200 2.500 2.406 2.318 2.551 0.051 6 0 "[ . 1 . 2 ]" 1
106 1 54 ILE HB 1 54 ILE MG 2.800 2.200 3.400 2.124 2.097 2.154 0.103 12 0 "[ . 1 . 2 ]" 1
107 1 56 CYS H 1 56 CYS HA 2.650 2.200 3.100 2.978 2.973 2.987 . 0 0 "[ . 1 . 2 ]" 1
108 1 57 CYS H 1 57 CYS HA 2.650 2.200 3.100 2.947 2.907 2.991 . 0 0 "[ . 1 . 2 ]" 1
109 1 57 CYS HA 1 58 SER H 2.250 2.200 2.300 2.274 2.211 2.383 0.083 3 0 "[ . 1 . 2 ]" 1
110 1 58 SER HA 1 59 ALA H 2.600 2.200 3.000 3.298 3.127 3.378 0.378 14 0 "[ . 1 . 2 ]" 1
111 1 59 ALA HA 1 59 ALA MB 2.400 2.200 2.600 2.145 2.131 2.150 0.069 17 0 "[ . 1 . 2 ]" 1
112 1 60 ASP H 1 60 ASP HB3 2.600 2.200 3.000 2.586 2.442 3.076 0.076 17 0 "[ . 1 . 2 ]" 1
113 1 60 ASP H 1 60 ASP HB2 2.450 2.200 2.700 2.853 2.697 3.040 0.340 17 0 "[ . 1 . 2 ]" 1
114 1 60 ASP HA 1 61 LYS H 2.500 2.200 2.800 2.871 2.855 2.902 0.102 14 0 "[ . 1 . 2 ]" 1
115 1 61 LYS H 1 61 LYS HA 2.300 2.200 2.900 2.961 2.949 2.964 0.064 6 0 "[ . 1 . 2 ]" 1
116 1 61 LYS H 1 61 LYS HB3 2.450 2.200 2.700 2.438 2.334 2.748 0.048 1 0 "[ . 1 . 2 ]" 1
117 1 61 LYS HA 1 61 LYS HB2 2.600 2.200 3.000 2.378 2.299 2.440 . 0 0 "[ . 1 . 2 ]" 1
118 1 61 LYS HA 1 61 LYS QG 2.600 2.200 3.600 2.601 2.438 3.272 . 0 0 "[ . 1 . 2 ]" 1
119 1 62 CYS H 1 62 CYS HA 2.500 2.200 2.800 2.811 2.739 2.854 0.054 9 0 "[ . 1 . 2 ]" 1
120 1 62 CYS H 1 63 ASN H 2.550 2.200 2.900 2.801 2.615 2.918 0.018 12 0 "[ . 1 . 2 ]" 1
121 1 63 ASN H 1 63 ASN HA 2.550 2.200 2.900 2.971 2.964 2.981 0.081 10 0 "[ . 1 . 2 ]" 1
122 1 63 ASN HA 1 63 ASN HB2 2.550 2.200 2.900 2.517 2.436 2.603 . 0 0 "[ . 1 . 2 ]" 1
123 1 63 ASN HA 1 63 ASN HB3 2.500 2.200 2.800 2.424 2.352 2.504 . 0 0 "[ . 1 . 2 ]" 1
124 1 64 THR H 1 64 THR HA 2.650 2.200 3.100 2.715 2.340 2.995 . 0 0 "[ . 1 . 2 ]" 1
125 1 64 THR HA 1 64 THR MG 2.300 2.200 2.400 1.946 1.843 2.067 0.357 23 0 "[ . 1 . 2 ]" 1
126 1 64 THR HA 1 65 TYR H 2.350 2.200 2.500 2.339 2.193 2.589 0.089 23 0 "[ . 1 . 2 ]" 1
127 1 65 TYR H 1 65 TYR HA 2.350 2.200 2.500 2.624 2.364 2.846 0.346 4 0 "[ . 1 . 2 ]" 1
128 1 65 TYR H 1 65 TYR HB2 2.600 2.200 3.000 2.621 2.250 3.358 0.358 4 0 "[ . 1 . 2 ]" 1
129 1 65 TYR HA 1 65 TYR HB3 2.550 2.200 2.900 3.006 2.997 3.021 0.121 8 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 205
_Distance_constraint_stats_list.Viol_count 1166
_Distance_constraint_stats_list.Viol_total 3382.150
_Distance_constraint_stats_list.Viol_max 0.603
_Distance_constraint_stats_list.Viol_rms 0.0790
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0312
_Distance_constraint_stats_list.Viol_average_violations_only 0.1261
_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 1 ARG 2.059 0.392 9 0 "[ . 1 . 2 ]"
1 2 GLU 2.440 0.243 3 0 "[ . 1 . 2 ]"
1 3 CYS 0.860 0.264 12 0 "[ . 1 . 2 ]"
1 4 TYR 14.376 0.475 18 0 "[ . 1 . 2 ]"
1 5 LEU 15.030 0.603 4 6 "[ -*+. 1 * * 2* ]"
1 6 ASN 1.675 0.204 14 0 "[ . 1 . 2 ]"
1 7 PRO 0.152 0.020 14 0 "[ . 1 . 2 ]"
1 8 HIS 1.948 0.174 15 0 "[ . 1 . 2 ]"
1 9 ASP 0.304 0.143 20 0 "[ . 1 . 2 ]"
1 10 THR 7.551 0.429 22 0 "[ . 1 . 2 ]"
1 11 GLN 0.039 0.016 21 0 "[ . 1 . 2 ]"
1 12 THR 7.776 0.471 22 0 "[ . 1 . 2 ]"
1 13 CYS 0.890 0.161 18 0 "[ . 1 . 2 ]"
1 14 PRO 0.988 0.161 18 0 "[ . 1 . 2 ]"
1 15 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 16 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 17 GLN 7.114 0.391 3 0 "[ . 1 . 2 ]"
1 18 GLU 6.844 0.391 3 0 "[ . 1 . 2 ]"
1 19 ILE 7.252 0.358 13 0 "[ . 1 . 2 ]"
1 20 CYS 4.289 0.205 14 0 "[ . 1 . 2 ]"
1 21 TYR 0.807 0.068 4 0 "[ . 1 . 2 ]"
1 22 VAL 1.833 0.168 3 0 "[ . 1 . 2 ]"
1 23 LYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 24 SER 0.321 0.034 23 0 "[ . 1 . 2 ]"
1 25 TRP 4.933 0.269 15 0 "[ . 1 . 2 ]"
1 26 CYS 4.060 0.442 12 0 "[ . 1 . 2 ]"
1 27 ASN 7.968 0.369 12 0 "[ . 1 . 2 ]"
1 28 ALA 6.474 0.362 16 0 "[ . 1 . 2 ]"
1 29 TRP 5.867 0.179 10 0 "[ . 1 . 2 ]"
1 30 CYS 10.312 0.442 12 0 "[ . 1 . 2 ]"
1 31 SER 0.513 0.096 6 0 "[ . 1 . 2 ]"
1 32 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 33 ARG 1.365 0.278 18 0 "[ . 1 . 2 ]"
1 34 GLY 0.100 0.041 8 0 "[ . 1 . 2 ]"
1 35 LYS 5.730 0.360 22 0 "[ . 1 . 2 ]"
1 36 VAL 9.146 0.360 12 0 "[ . 1 . 2 ]"
1 37 LEU 5.153 0.216 15 0 "[ . 1 . 2 ]"
1 38 GLU 4.897 0.353 4 0 "[ . 1 . 2 ]"
1 39 PHE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 40 GLY 0.729 0.068 4 0 "[ . 1 . 2 ]"
1 41 CYS 4.363 0.226 1 0 "[ . 1 . 2 ]"
1 42 ALA 3.923 0.226 1 0 "[ . 1 . 2 ]"
1 43 ALA 2.827 0.159 14 0 "[ . 1 . 2 ]"
1 44 THR 1.426 0.358 13 0 "[ . 1 . 2 ]"
1 45 CYS 6.675 0.364 18 0 "[ . 1 . 2 ]"
1 46 PRO 16.478 0.458 10 0 "[ . 1 . 2 ]"
1 47 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 48 VAL 1.786 0.095 19 0 "[ . 1 . 2 ]"
1 49 ASN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 50 THR 1.451 0.138 18 0 "[ . 1 . 2 ]"
1 51 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 52 THR 4.330 0.445 22 0 "[ . 1 . 2 ]"
1 53 GLU 2.879 0.445 22 0 "[ . 1 . 2 ]"
1 54 ILE 5.131 0.458 10 0 "[ . 1 . 2 ]"
1 55 LYS 1.069 0.295 9 0 "[ . 1 . 2 ]"
1 56 CYS 0.176 0.029 9 0 "[ . 1 . 2 ]"
1 57 CYS 1.020 0.129 3 0 "[ . 1 . 2 ]"
1 58 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 59 ALA 2.363 0.129 3 0 "[ . 1 . 2 ]"
1 60 ASP 1.343 0.097 1 0 "[ . 1 . 2 ]"
1 61 LYS 0.570 0.354 14 0 "[ . 1 . 2 ]"
1 62 CYS 0.009 0.009 12 0 "[ . 1 . 2 ]"
1 63 ASN 0.898 0.114 5 0 "[ . 1 . 2 ]"
1 64 THR 0.207 0.048 6 0 "[ . 1 . 2 ]"
1 65 TYR 2.618 0.304 12 0 "[ . 1 . 2 ]"
1 66 PRO 8.012 0.304 12 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 1 ARG H1 1 1 ARG QB 3.050 2.200 3.900 2.760 2.375 3.244 . 0 0 "[ . 1 . 2 ]" 2
2 1 1 ARG H1 1 1 ARG QG 3.150 2.200 4.100 3.853 2.977 4.122 0.022 20 0 "[ . 1 . 2 ]" 2
3 1 1 ARG HA 1 1 ARG QB 3.050 2.200 3.900 2.428 2.159 2.546 0.041 12 0 "[ . 1 . 2 ]" 2
4 1 1 ARG QB 1 2 GLU H 3.400 2.200 4.600 3.571 2.765 3.946 . 0 0 "[ . 1 . 2 ]" 2
5 1 1 ARG QB 1 12 THR HB 3.300 2.200 4.400 3.049 1.808 3.825 0.392 9 0 "[ . 1 . 2 ]" 2
6 1 2 GLU H 1 2 GLU QB 3.200 2.200 4.200 2.712 2.341 3.285 . 0 0 "[ . 1 . 2 ]" 2
7 1 2 GLU H 1 12 THR HA 2.700 2.200 3.200 3.198 2.853 3.329 0.129 21 0 "[ . 1 . 2 ]" 2
8 1 2 GLU HA 1 2 GLU QG 3.200 2.200 4.200 2.411 1.957 3.336 0.243 3 0 "[ . 1 . 2 ]" 2
9 1 3 CYS H 1 3 CYS HA 2.850 2.200 3.500 2.710 2.331 2.964 . 0 0 "[ . 1 . 2 ]" 2
10 1 3 CYS HA 1 3 CYS HB2 3.100 2.200 4.000 3.014 2.971 3.034 . 0 0 "[ . 1 . 2 ]" 2
11 1 3 CYS HA 1 3 CYS HB3 2.800 2.200 3.400 2.405 2.340 2.610 . 0 0 "[ . 1 . 2 ]" 2
12 1 3 CYS HA 1 10 THR MG 3.150 2.200 4.100 3.224 2.896 3.498 . 0 0 "[ . 1 . 2 ]" 2
13 1 3 CYS HB2 1 4 TYR H 3.100 2.200 4.000 2.515 1.936 4.237 0.264 12 0 "[ . 1 . 2 ]" 2
14 1 4 TYR H 1 4 TYR HB3 2.800 2.200 3.400 3.288 2.727 3.666 0.266 19 0 "[ . 1 . 2 ]" 2
15 1 4 TYR HA 1 4 TYR QB 3.250 2.200 4.300 2.166 2.143 2.189 0.057 19 0 "[ . 1 . 2 ]" 2
16 1 4 TYR HA 1 10 THR HB 3.150 2.200 4.100 3.789 2.366 4.529 0.429 22 0 "[ . 1 . 2 ]" 2
17 1 4 TYR HA 1 12 THR MG 2.750 2.200 3.300 2.133 1.729 2.721 0.471 22 0 "[ . 1 . 2 ]" 2
18 1 4 TYR QB 1 5 LEU H 3.400 2.200 4.600 2.455 1.725 4.002 0.475 18 0 "[ . 1 . 2 ]" 2
19 1 4 TYR QB 1 5 LEU HG 3.100 2.200 4.000 3.149 2.364 3.845 . 0 0 "[ . 1 . 2 ]" 2
20 1 5 LEU H 1 5 LEU HB3 2.900 2.200 3.600 3.908 3.645 4.203 0.603 4 6 "[ -*+. 1 * * 2* ]" 2
21 1 5 LEU H 1 5 LEU HG 2.750 2.200 3.300 3.107 2.618 3.407 0.107 8 0 "[ . 1 . 2 ]" 2
22 1 5 LEU H 1 6 ASN H 2.700 2.200 3.200 2.985 2.103 3.404 0.204 14 0 "[ . 1 . 2 ]" 2
23 1 5 LEU HA 1 6 ASN H 3.350 2.200 4.500 2.995 2.310 3.574 . 0 0 "[ . 1 . 2 ]" 2
24 1 5 LEU HB3 1 5 LEU MD2 3.450 2.200 4.700 2.164 1.970 2.329 0.230 5 0 "[ . 1 . 2 ]" 2
25 1 5 LEU HB2 1 10 THR MG 3.450 2.200 4.700 3.540 2.499 4.370 . 0 0 "[ . 1 . 2 ]" 2
26 1 6 ASN H 1 6 ASN QB 3.100 2.200 4.000 2.679 2.122 3.476 0.078 13 0 "[ . 1 . 2 ]" 2
27 1 6 ASN QD 1 38 GLU HA 3.350 2.200 4.500 3.669 2.051 4.180 0.149 11 0 "[ . 1 . 2 ]" 2
28 1 7 PRO HA 1 7 PRO QB 3.100 2.200 4.000 2.194 2.180 2.207 0.020 14 0 "[ . 1 . 2 ]" 2
29 1 7 PRO HA 1 7 PRO QG 3.250 2.200 4.300 3.564 3.552 3.574 . 0 0 "[ . 1 . 2 ]" 2
30 1 8 HIS HE1 1 37 LEU HB3 2.800 2.200 3.400 2.425 2.156 2.791 0.044 15 0 "[ . 1 . 2 ]" 2
31 1 8 HIS HE1 1 37 LEU HG 2.900 2.200 3.600 3.644 3.102 3.774 0.174 15 0 "[ . 1 . 2 ]" 2
32 1 9 ASP H 1 9 ASP HA 2.800 2.200 3.400 2.614 2.335 2.927 . 0 0 "[ . 1 . 2 ]" 2
33 1 9 ASP H 1 9 ASP QB 3.350 2.200 4.500 2.899 2.057 3.522 0.143 20 0 "[ . 1 . 2 ]" 2
34 1 10 THR H 1 38 GLU QB 3.200 2.200 4.200 2.797 1.931 3.813 0.269 14 0 "[ . 1 . 2 ]" 2
35 1 10 THR HA 1 10 THR HB 2.750 2.200 3.300 2.921 2.789 3.020 . 0 0 "[ . 1 . 2 ]" 2
36 1 10 THR HA 1 10 THR MG 2.800 2.200 3.400 2.027 1.898 2.187 0.302 20 0 "[ . 1 . 2 ]" 2
37 1 11 GLN H 1 11 GLN QB 3.050 2.200 3.900 2.926 2.666 3.281 . 0 0 "[ . 1 . 2 ]" 2
38 1 11 GLN H 1 11 GLN QG 2.850 2.200 4.500 3.828 2.595 4.152 . 0 0 "[ . 1 . 2 ]" 2
39 1 11 GLN HA 1 11 GLN QB 3.150 2.200 4.100 2.302 2.184 2.533 0.016 21 0 "[ . 1 . 2 ]" 2
40 1 11 GLN QG 1 41 CYS H 3.350 2.200 4.500 3.529 2.371 4.102 . 0 0 "[ . 1 . 2 ]" 2
41 1 13 CYS H 1 13 CYS HA 2.700 2.200 3.200 2.980 2.947 2.994 . 0 0 "[ . 1 . 2 ]" 2
42 1 13 CYS H 1 13 CYS HB2 2.800 2.200 3.400 3.238 2.733 3.429 0.029 2 0 "[ . 1 . 2 ]" 2
43 1 13 CYS HA 1 13 CYS HB3 2.950 2.200 3.700 3.029 3.013 3.036 . 0 0 "[ . 1 . 2 ]" 2
44 1 13 CYS HA 1 14 PRO HD2 2.750 2.200 3.300 2.205 2.039 2.452 0.161 18 0 "[ . 1 . 2 ]" 2
45 1 14 PRO HA 1 14 PRO QB 2.900 2.200 3.600 2.191 2.187 2.195 0.013 13 0 "[ . 1 . 2 ]" 2
46 1 14 PRO HA 1 14 PRO QG 3.350 2.200 4.500 3.563 3.560 3.568 . 0 0 "[ . 1 . 2 ]" 2
47 1 15 SER H 1 15 SER HA 2.700 2.200 3.200 2.980 2.972 2.991 . 0 0 "[ . 1 . 2 ]" 2
48 1 16 GLY H 1 16 GLY QA 2.800 2.200 3.400 2.334 2.234 2.494 . 0 0 "[ . 1 . 2 ]" 2
49 1 17 GLN H 1 17 GLN QB 3.150 2.200 4.100 2.488 2.140 2.972 0.060 4 0 "[ . 1 . 2 ]" 2
50 1 17 GLN H 1 17 GLN QG 3.100 2.200 4.000 2.542 1.967 3.533 0.233 11 0 "[ . 1 . 2 ]" 2
51 1 17 GLN HA 1 17 GLN QG 3.300 2.200 4.400 2.618 1.993 3.324 0.207 6 0 "[ . 1 . 2 ]" 2
52 1 17 GLN QB 1 18 GLU H 3.250 2.200 4.300 2.073 1.809 3.729 0.391 3 0 "[ . 1 . 2 ]" 2
53 1 18 GLU H 1 18 GLU HA 2.750 2.200 3.300 2.978 2.963 2.990 . 0 0 "[ . 1 . 2 ]" 2
54 1 18 GLU H 1 18 GLU QG 2.950 2.200 3.700 2.538 1.874 3.279 0.326 14 0 "[ . 1 . 2 ]" 2
55 1 18 GLU HA 1 18 GLU QB 3.250 2.200 4.300 2.276 2.193 2.443 0.007 6 0 "[ . 1 . 2 ]" 2
56 1 18 GLU HA 1 18 GLU QG 3.050 2.200 3.900 2.902 2.177 3.397 0.023 23 0 "[ . 1 . 2 ]" 2
57 1 18 GLU QB 1 19 ILE H 3.400 2.200 4.600 3.730 2.475 4.094 . 0 0 "[ . 1 . 2 ]" 2
58 1 19 ILE H 1 19 ILE HA 2.700 2.200 3.200 2.983 2.977 2.990 . 0 0 "[ . 1 . 2 ]" 2
59 1 19 ILE H 1 19 ILE QG 3.250 2.200 4.300 2.282 2.167 2.759 0.033 14 0 "[ . 1 . 2 ]" 2
60 1 19 ILE HA 1 19 ILE HB 2.700 2.200 3.200 3.009 2.999 3.017 . 0 0 "[ . 1 . 2 ]" 2
61 1 19 ILE HA 1 19 ILE QG 3.150 2.200 4.100 2.662 2.499 2.741 . 0 0 "[ . 1 . 2 ]" 2
62 1 19 ILE HA 1 19 ILE MD 3.250 2.200 4.300 2.899 2.769 3.195 . 0 0 "[ . 1 . 2 ]" 2
63 1 19 ILE HB 1 20 CYS H 2.750 2.200 3.300 3.472 3.424 3.505 0.205 14 0 "[ . 1 . 2 ]" 2
64 1 19 ILE HB 1 42 ALA H 2.800 2.200 3.400 3.117 2.761 3.441 0.041 13 0 "[ . 1 . 2 ]" 2
65 1 19 ILE HB 1 43 ALA H 2.850 2.200 3.500 3.623 3.587 3.659 0.159 14 0 "[ . 1 . 2 ]" 2
66 1 19 ILE MD 1 44 THR HA 2.850 2.200 3.500 2.430 1.842 2.495 0.358 13 0 "[ . 1 . 2 ]" 2
67 1 20 CYS H 1 20 CYS QB 3.000 2.200 3.800 2.587 2.452 2.863 . 0 0 "[ . 1 . 2 ]" 2
68 1 20 CYS HA 1 20 CYS QB 3.100 2.200 4.000 2.450 2.266 2.549 . 0 0 "[ . 1 . 2 ]" 2
69 1 20 CYS HA 1 41 CYS HA 2.850 2.200 3.500 2.286 2.122 2.732 0.078 18 0 "[ . 1 . 2 ]" 2
70 1 21 TYR H 1 21 TYR HA 2.700 2.200 3.200 2.979 2.971 2.987 . 0 0 "[ . 1 . 2 ]" 2
71 1 21 TYR H 1 21 TYR QB 2.900 2.200 3.600 2.618 2.564 2.675 . 0 0 "[ . 1 . 2 ]" 2
72 1 21 TYR H 1 40 GLY H 2.700 2.200 3.200 3.167 2.853 3.268 0.068 4 0 "[ . 1 . 2 ]" 2
73 1 21 TYR H 1 41 CYS HA 3.100 2.200 4.000 3.394 3.121 3.593 . 0 0 "[ . 1 . 2 ]" 2
74 1 21 TYR HA 1 21 TYR QB 3.150 2.200 4.100 2.189 2.178 2.195 0.022 8 0 "[ . 1 . 2 ]" 2
75 1 21 TYR QB 1 22 VAL H 3.100 2.200 4.000 2.785 2.625 2.955 . 0 0 "[ . 1 . 2 ]" 2
76 1 22 VAL H 1 22 VAL HA 2.850 2.200 3.500 2.988 2.979 2.993 . 0 0 "[ . 1 . 2 ]" 2
77 1 22 VAL H 1 22 VAL MG2 3.050 2.200 3.900 2.122 2.032 2.240 0.168 3 0 "[ . 1 . 2 ]" 2
78 1 22 VAL H 1 55 LYS H 2.700 2.200 3.200 2.598 2.446 2.832 . 0 0 "[ . 1 . 2 ]" 2
79 1 22 VAL HA 1 22 VAL MG1 2.900 2.200 3.600 2.465 2.391 2.553 . 0 0 "[ . 1 . 2 ]" 2
80 1 23 LYS H 1 23 LYS HA 2.850 2.200 3.500 2.982 2.970 2.990 . 0 0 "[ . 1 . 2 ]" 2
81 1 23 LYS H 1 23 LYS QB 2.950 2.200 3.700 2.424 2.218 2.999 . 0 0 "[ . 1 . 2 ]" 2
82 1 24 SER H 1 24 SER HA 3.000 2.200 3.800 2.979 2.974 2.984 . 0 0 "[ . 1 . 2 ]" 2
83 1 24 SER H 1 54 ILE HA 2.950 2.200 3.700 3.391 3.027 3.730 0.030 6 0 "[ . 1 . 2 ]" 2
84 1 24 SER HA 1 24 SER QB 3.150 2.200 4.100 2.324 2.166 2.542 0.034 23 0 "[ . 1 . 2 ]" 2
85 1 25 TRP H 1 25 TRP HA 2.800 2.200 3.400 2.989 2.975 3.005 . 0 0 "[ . 1 . 2 ]" 2
86 1 25 TRP H 1 25 TRP QB 3.100 2.200 4.000 3.049 2.838 3.119 . 0 0 "[ . 1 . 2 ]" 2
87 1 25 TRP H 1 25 TRP HZ3 2.900 2.200 3.600 3.808 3.753 3.869 0.269 15 0 "[ . 1 . 2 ]" 2
88 1 25 TRP H 1 36 VAL HB 3.450 2.200 4.700 4.513 4.295 4.717 0.017 1 0 "[ . 1 . 2 ]" 2
89 1 25 TRP HA 1 25 TRP QB 3.150 2.200 4.100 2.198 2.193 2.205 0.007 20 0 "[ . 1 . 2 ]" 2
90 1 25 TRP HE1 1 36 VAL HB 3.050 2.200 3.900 2.397 2.173 2.761 0.027 10 0 "[ . 1 . 2 ]" 2
91 1 25 TRP HD1 1 26 CYS H 3.450 2.200 4.700 4.045 3.076 4.718 0.018 21 0 "[ . 1 . 2 ]" 2
92 1 26 CYS H 1 26 CYS QB 2.800 2.200 3.400 2.561 2.203 2.956 . 0 0 "[ . 1 . 2 ]" 2
93 1 26 CYS HA 1 35 LYS HA 2.850 2.200 3.500 3.448 3.071 3.622 0.122 11 0 "[ . 1 . 2 ]" 2
94 1 26 CYS QB 1 27 ASN H 3.350 2.200 4.500 2.641 1.969 3.583 0.231 14 0 "[ . 1 . 2 ]" 2
95 1 26 CYS QB 1 30 CYS QB 3.350 2.200 4.500 3.047 1.758 3.697 0.442 12 0 "[ . 1 . 2 ]" 2
96 1 27 ASN H 1 27 ASN QB 3.100 2.200 4.000 2.466 2.190 3.009 0.010 11 0 "[ . 1 . 2 ]" 2
97 1 27 ASN H 1 30 CYS QB 3.400 2.200 4.600 2.674 1.831 4.242 0.369 12 0 "[ . 1 . 2 ]" 2
98 1 27 ASN HA 1 27 ASN QB 3.200 2.200 4.200 2.450 2.192 2.549 0.008 19 0 "[ . 1 . 2 ]" 2
99 1 27 ASN HA 1 28 ALA H 2.700 2.200 3.200 2.885 2.550 3.211 0.011 17 0 "[ . 1 . 2 ]" 2
100 1 27 ASN QB 1 28 ALA H 3.000 2.200 3.800 2.527 1.838 3.626 0.362 16 0 "[ . 1 . 2 ]" 2
101 1 28 ALA H 1 28 ALA HA 2.700 2.200 3.200 2.748 2.339 2.965 . 0 0 "[ . 1 . 2 ]" 2
102 1 28 ALA H 1 28 ALA MB 3.050 2.200 3.900 2.443 2.067 3.040 0.133 1 0 "[ . 1 . 2 ]" 2
103 1 28 ALA HA 1 29 TRP HD1 2.900 2.200 3.600 3.730 3.689 3.761 0.161 17 0 "[ . 1 . 2 ]" 2
104 1 29 TRP H 1 29 TRP HB3 3.200 2.200 4.200 3.819 3.749 3.845 . 0 0 "[ . 1 . 2 ]" 2
105 1 29 TRP H 1 29 TRP HB2 2.700 2.200 3.700 2.725 2.620 2.765 . 0 0 "[ . 1 . 2 ]" 2
106 1 29 TRP HA 1 29 TRP HE3 2.950 2.200 3.700 3.825 3.769 3.879 0.179 10 0 "[ . 1 . 2 ]" 2
107 1 29 TRP HA 1 30 CYS H 2.850 2.200 3.500 3.133 3.016 3.495 . 0 0 "[ . 1 . 2 ]" 2
108 1 29 TRP HB3 1 29 TRP HE3 2.850 2.200 3.500 2.304 2.296 2.312 . 0 0 "[ . 1 . 2 ]" 2
109 1 29 TRP HB2 1 29 TRP HE3 3.100 2.200 4.000 3.746 3.704 3.786 . 0 0 "[ . 1 . 2 ]" 2
110 1 30 CYS H 1 30 CYS HA 2.700 2.200 3.200 2.882 2.860 2.909 . 0 0 "[ . 1 . 2 ]" 2
111 1 30 CYS H 1 30 CYS HB2 2.800 2.200 3.400 3.399 2.474 3.658 0.258 18 0 "[ . 1 . 2 ]" 2
112 1 30 CYS HA 1 30 CYS QB 3.300 2.200 4.400 2.201 2.173 2.350 0.027 3 0 "[ . 1 . 2 ]" 2
113 1 30 CYS HA 1 34 GLY H 3.000 2.200 3.800 3.479 2.748 3.841 0.041 8 0 "[ . 1 . 2 ]" 2
114 1 30 CYS QB 1 31 SER H 3.250 2.200 4.300 3.880 3.392 4.045 . 0 0 "[ . 1 . 2 ]" 2
115 1 30 CYS QB 1 33 ARG H 3.250 2.200 4.300 3.671 3.533 3.925 . 0 0 "[ . 1 . 2 ]" 2
116 1 31 SER H 1 31 SER QB 3.050 2.200 3.900 2.229 2.104 2.311 0.096 6 0 "[ . 1 . 2 ]" 2
117 1 31 SER HA 1 31 SER QB 2.800 2.200 3.400 2.359 2.167 2.548 0.033 10 0 "[ . 1 . 2 ]" 2
118 1 32 SER H 1 32 SER HA 2.750 2.200 3.300 2.353 2.341 2.365 . 0 0 "[ . 1 . 2 ]" 2
119 1 32 SER H 1 32 SER QB 3.150 2.200 4.100 3.371 3.329 3.409 . 0 0 "[ . 1 . 2 ]" 2
120 1 32 SER QB 1 33 ARG H 3.050 2.200 3.900 3.798 3.768 3.824 . 0 0 "[ . 1 . 2 ]" 2
121 1 33 ARG H 1 33 ARG QB 3.200 2.200 4.200 2.635 2.501 2.746 . 0 0 "[ . 1 . 2 ]" 2
122 1 33 ARG HA 1 33 ARG QG 2.800 2.200 3.400 2.286 1.922 2.642 0.278 18 0 "[ . 1 . 2 ]" 2
123 1 34 GLY H 1 34 GLY QA 3.150 2.200 4.100 2.470 2.342 2.535 . 0 0 "[ . 1 . 2 ]" 2
124 1 34 GLY QA 1 35 LYS H 3.050 2.200 3.900 2.563 2.294 2.873 . 0 0 "[ . 1 . 2 ]" 2
125 1 35 LYS H 1 35 LYS QB 3.200 2.200 4.200 2.620 2.140 2.776 0.060 21 0 "[ . 1 . 2 ]" 2
126 1 35 LYS H 1 35 LYS QG 3.300 2.200 4.400 2.064 1.840 3.233 0.360 22 0 "[ . 1 . 2 ]" 2
127 1 35 LYS HA 1 35 LYS QB 3.300 2.200 4.400 2.351 2.287 2.535 . 0 0 "[ . 1 . 2 ]" 2
128 1 35 LYS HA 1 35 LYS QG 2.750 2.200 3.300 2.414 1.974 2.523 0.226 21 0 "[ . 1 . 2 ]" 2
129 1 36 VAL H 1 36 VAL HA 2.800 2.200 3.400 2.985 2.975 2.995 . 0 0 "[ . 1 . 2 ]" 2
130 1 36 VAL H 1 36 VAL MG2 3.350 2.200 4.500 1.928 1.840 2.047 0.360 12 0 "[ . 1 . 2 ]" 2
131 1 36 VAL HA 1 36 VAL HB 2.950 2.200 3.700 2.938 2.903 2.969 . 0 0 "[ . 1 . 2 ]" 2
132 1 36 VAL HA 1 36 VAL MG2 3.400 2.200 4.600 2.792 2.704 2.892 . 0 0 "[ . 1 . 2 ]" 2
133 1 36 VAL HB 1 36 VAL MG2 3.150 2.200 4.100 2.146 2.132 2.153 0.068 10 0 "[ . 1 . 2 ]" 2
134 1 36 VAL HB 1 36 VAL MG1 2.850 2.200 3.500 2.132 2.106 2.148 0.094 11 0 "[ . 1 . 2 ]" 2
135 1 37 LEU H 1 37 LEU HB2 2.800 2.200 3.400 2.274 2.195 2.340 0.005 6 0 "[ . 1 . 2 ]" 2
136 1 37 LEU H 1 37 LEU HB3 3.000 2.200 3.800 3.542 3.441 3.594 . 0 0 "[ . 1 . 2 ]" 2
137 1 37 LEU H 1 37 LEU HG 3.200 2.200 4.200 4.274 4.155 4.416 0.216 15 0 "[ . 1 . 2 ]" 2
138 1 37 LEU HA 1 37 LEU HB2 2.700 2.200 3.200 3.002 2.952 3.019 . 0 0 "[ . 1 . 2 ]" 2
139 1 37 LEU HA 1 37 LEU HB3 2.850 2.200 3.500 2.603 2.529 2.711 . 0 0 "[ . 1 . 2 ]" 2
140 1 37 LEU HA 1 37 LEU MD2 2.950 2.200 3.700 3.760 3.675 3.806 0.106 19 0 "[ . 1 . 2 ]" 2
141 1 37 LEU HB2 1 37 LEU MD1 3.300 2.200 4.400 2.622 2.359 2.933 . 0 0 "[ . 1 . 2 ]" 2
142 1 37 LEU HB3 1 37 LEU MD1 2.850 2.200 3.500 3.160 3.057 3.198 . 0 0 "[ . 1 . 2 ]" 2
143 1 38 GLU H 1 38 GLU HA 2.700 2.200 3.200 2.978 2.962 2.992 . 0 0 "[ . 1 . 2 ]" 2
144 1 38 GLU H 1 38 GLU QG 3.250 2.200 4.300 2.032 1.847 2.251 0.353 4 0 "[ . 1 . 2 ]" 2
145 1 38 GLU HA 1 38 GLU QG 3.400 2.200 4.600 3.244 2.673 3.347 . 0 0 "[ . 1 . 2 ]" 2
146 1 39 PHE HA 1 39 PHE QB 3.200 2.200 4.200 2.301 2.277 2.341 . 0 0 "[ . 1 . 2 ]" 2
147 1 39 PHE HZ 1 62 CYS QB 3.200 2.200 4.200 3.593 3.308 3.808 . 0 0 "[ . 1 . 2 ]" 2
148 1 40 GLY H 1 40 GLY QA 3.400 2.200 4.600 2.448 2.355 2.531 . 0 0 "[ . 1 . 2 ]" 2
149 1 40 GLY H 1 40 GLY HA3 3.100 2.200 4.000 2.610 2.466 2.801 . 0 0 "[ . 1 . 2 ]" 2
150 1 40 GLY QA 1 41 CYS H 2.900 2.200 3.600 2.206 2.171 2.265 0.029 6 0 "[ . 1 . 2 ]" 2
151 1 41 CYS H 1 41 CYS HA 2.800 2.200 3.400 2.959 2.939 2.969 . 0 0 "[ . 1 . 2 ]" 2
152 1 41 CYS H 1 41 CYS HB3 2.700 2.200 3.200 2.612 2.307 2.748 . 0 0 "[ . 1 . 2 ]" 2
153 1 41 CYS H 1 42 ALA H 3.250 2.200 4.300 4.468 4.411 4.526 0.226 1 0 "[ . 1 . 2 ]" 2
154 1 41 CYS HB2 1 42 ALA H 3.050 2.200 3.900 3.741 3.645 3.779 . 0 0 "[ . 1 . 2 ]" 2
155 1 42 ALA H 1 42 ALA MB 3.100 2.200 4.000 2.880 2.763 2.955 . 0 0 "[ . 1 . 2 ]" 2
156 1 43 ALA MB 1 44 THR H 2.750 2.200 3.300 2.537 2.432 2.698 . 0 0 "[ . 1 . 2 ]" 2
157 1 44 THR H 1 44 THR MG 3.000 2.200 3.800 2.262 1.950 2.755 0.250 10 0 "[ . 1 . 2 ]" 2
158 1 44 THR HA 1 44 THR MG 3.250 2.200 4.300 3.101 2.462 3.198 . 0 0 "[ . 1 . 2 ]" 2
159 1 45 CYS HA 1 45 CYS HB3 2.850 2.200 3.500 3.011 2.996 3.021 . 0 0 "[ . 1 . 2 ]" 2
160 1 45 CYS HA 1 46 PRO QD 3.100 2.200 4.000 1.910 1.836 1.967 0.364 18 0 "[ . 1 . 2 ]" 2
161 1 46 PRO HA 1 46 PRO QB 2.950 2.200 3.700 2.190 2.184 2.197 0.016 10 0 "[ . 1 . 2 ]" 2
162 1 46 PRO HA 1 47 SER H 2.950 2.200 3.700 2.447 2.218 2.776 . 0 0 "[ . 1 . 2 ]" 2
163 1 46 PRO QB 1 54 ILE MG 3.350 2.300 4.400 2.376 1.842 2.744 0.458 10 0 "[ . 1 . 2 ]" 2
164 1 46 PRO QD 1 46 PRO QG 3.450 2.200 4.700 1.957 1.946 1.961 0.254 9 0 "[ . 1 . 2 ]" 2
165 1 46 PRO QD 1 54 ILE MG 3.900 2.750 5.050 2.666 2.341 3.127 0.409 7 0 "[ . 1 . 2 ]" 2
166 1 47 SER H 1 47 SER QB 2.800 2.200 3.400 2.684 2.397 3.073 . 0 0 "[ . 1 . 2 ]" 2
167 1 48 VAL H 1 48 VAL HA 2.700 2.200 3.200 2.974 2.953 2.981 . 0 0 "[ . 1 . 2 ]" 2
168 1 48 VAL HA 1 48 VAL MG1 2.700 2.200 3.200 2.381 2.157 2.524 0.043 11 0 "[ . 1 . 2 ]" 2
169 1 48 VAL HB 1 48 VAL MG1 3.250 2.200 4.300 2.126 2.105 2.149 0.095 19 0 "[ . 1 . 2 ]" 2
170 1 49 ASN HA 1 49 ASN HB3 2.750 2.200 3.300 3.020 3.006 3.031 . 0 0 "[ . 1 . 2 ]" 2
171 1 50 THR H 1 50 THR HA 2.750 2.200 3.300 2.895 2.878 2.912 . 0 0 "[ . 1 . 2 ]" 2
172 1 50 THR H 1 52 THR HB 2.850 2.200 3.500 3.563 3.511 3.638 0.138 18 0 "[ . 1 . 2 ]" 2
173 1 51 GLY H 1 51 GLY QA 2.900 2.200 3.600 2.255 2.234 2.312 . 0 0 "[ . 1 . 2 ]" 2
174 1 51 GLY QA 1 52 THR H 3.450 2.200 4.700 2.830 2.704 2.929 . 0 0 "[ . 1 . 2 ]" 2
175 1 52 THR H 1 52 THR HA 2.850 2.200 3.500 2.978 2.959 2.990 . 0 0 "[ . 1 . 2 ]" 2
176 1 52 THR MG 1 53 GLU H 3.250 2.200 4.300 2.212 1.755 2.607 0.445 22 0 "[ . 1 . 2 ]" 2
177 1 53 GLU H 1 53 GLU QB 3.250 2.200 4.300 2.756 2.575 2.984 . 0 0 "[ . 1 . 2 ]" 2
178 1 53 GLU HA 1 53 GLU QG 3.150 2.200 4.100 2.975 2.535 3.328 . 0 0 "[ . 1 . 2 ]" 2
179 1 53 GLU QB 1 54 ILE H 3.300 2.200 4.400 3.689 3.481 3.856 . 0 0 "[ . 1 . 2 ]" 2
180 1 54 ILE H 1 54 ILE HA 2.800 2.200 3.400 2.967 2.957 2.977 . 0 0 "[ . 1 . 2 ]" 2
181 1 54 ILE H 1 54 ILE HB 2.800 2.200 3.400 2.385 2.213 2.677 . 0 0 "[ . 1 . 2 ]" 2
182 1 54 ILE H 1 54 ILE MG 3.000 2.200 3.800 2.932 2.466 3.269 . 0 0 "[ . 1 . 2 ]" 2
183 1 54 ILE MG 1 55 LYS H 3.400 2.200 4.600 2.538 1.905 3.076 0.295 9 0 "[ . 1 . 2 ]" 2
184 1 55 LYS H 1 55 LYS QB 2.800 2.200 3.400 2.830 2.681 3.053 . 0 0 "[ . 1 . 2 ]" 2
185 1 55 LYS H 1 55 LYS QG 3.100 2.200 4.000 3.393 2.571 3.791 . 0 0 "[ . 1 . 2 ]" 2
186 1 56 CYS H 1 56 CYS QB 2.800 2.200 3.400 2.928 2.693 3.109 . 0 0 "[ . 1 . 2 ]" 2
187 1 56 CYS HA 1 56 CYS QB 3.400 2.200 4.600 2.206 2.171 2.272 0.029 9 0 "[ . 1 . 2 ]" 2
188 1 57 CYS HA 1 59 ALA H 2.950 2.200 3.700 3.721 3.564 3.829 0.129 3 0 "[ . 1 . 2 ]" 2
189 1 57 CYS QB 1 58 SER H 3.250 2.200 4.300 3.538 3.103 3.692 . 0 0 "[ . 1 . 2 ]" 2
190 1 58 SER H 1 58 SER QB 3.200 2.200 4.200 2.881 2.574 3.506 . 0 0 "[ . 1 . 2 ]" 2
191 1 59 ALA H 1 59 ALA HA 2.700 2.200 3.200 2.916 2.904 2.962 . 0 0 "[ . 1 . 2 ]" 2
192 1 59 ALA H 1 60 ASP H 2.900 2.200 3.600 3.590 2.769 3.697 0.097 1 0 "[ . 1 . 2 ]" 2
193 1 60 ASP HA 1 60 ASP HB3 2.800 2.200 3.400 3.033 2.983 3.042 . 0 0 "[ . 1 . 2 ]" 2
194 1 61 LYS H 1 61 LYS QG 3.050 2.200 4.500 3.726 2.140 4.071 0.060 1 0 "[ . 1 . 2 ]" 2
195 1 61 LYS HA 1 61 LYS HG3 2.850 2.200 3.500 2.719 2.485 3.854 0.354 14 0 "[ . 1 . 2 ]" 2
196 1 62 CYS H 1 62 CYS QB 2.750 2.200 3.300 2.442 2.278 2.726 . 0 0 "[ . 1 . 2 ]" 2
197 1 62 CYS HA 1 62 CYS QB 3.100 2.200 4.000 2.405 2.287 2.452 . 0 0 "[ . 1 . 2 ]" 2
198 1 62 CYS HA 1 63 ASN H 3.300 2.200 4.400 3.528 3.418 3.580 . 0 0 "[ . 1 . 2 ]" 2
199 1 62 CYS QB 1 63 ASN H 3.450 2.200 4.700 2.662 2.191 3.089 0.009 12 0 "[ . 1 . 2 ]" 2
200 1 63 ASN H 1 63 ASN HB2 2.950 2.200 3.700 3.700 3.609 3.814 0.114 5 0 "[ . 1 . 2 ]" 2
201 1 63 ASN H 1 63 ASN HB3 2.700 2.200 3.200 3.062 2.824 3.232 0.032 1 0 "[ . 1 . 2 ]" 2
202 1 63 ASN H 1 64 THR H 3.050 2.200 3.900 3.094 2.152 3.917 0.048 6 0 "[ . 1 . 2 ]" 2
203 1 65 TYR H 1 65 TYR HB3 2.750 2.200 3.300 2.900 2.399 3.152 . 0 0 "[ . 1 . 2 ]" 2
204 1 65 TYR HA 1 66 PRO QD 2.950 2.200 3.700 2.616 1.896 3.424 0.304 12 0 "[ . 1 . 2 ]" 2
205 1 66 PRO QD 1 66 PRO QG 3.400 2.200 4.600 1.966 1.962 1.970 0.238 12 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 127
_Distance_constraint_stats_list.Viol_count 509
_Distance_constraint_stats_list.Viol_total 1855.320
_Distance_constraint_stats_list.Viol_max 0.537
_Distance_constraint_stats_list.Viol_rms 0.0763
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0276
_Distance_constraint_stats_list.Viol_average_violations_only 0.1585
_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 1 ARG 1.018 0.352 21 0 "[ . 1 . 2 ]"
1 2 GLU 2.940 0.164 21 0 "[ . 1 . 2 ]"
1 3 CYS 1.268 0.354 8 0 "[ . 1 . 2 ]"
1 4 TYR 1.268 0.354 8 0 "[ . 1 . 2 ]"
1 5 LEU 5.055 0.509 19 1 "[ . 1 . +2 ]"
1 6 ASN 0.119 0.119 12 0 "[ . 1 . 2 ]"
1 7 PRO 5.359 0.249 6 0 "[ . 1 . 2 ]"
1 8 HIS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 10 THR 5.380 0.509 19 1 "[ . 1 . +2 ]"
1 11 GLN 3.265 0.423 15 0 "[ . 1 . 2 ]"
1 12 THR 5.217 0.425 22 0 "[ . 1 . 2 ]"
1 14 PRO 5.303 0.235 6 0 "[ . 1 . 2 ]"
1 15 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 17 GLN 3.604 0.182 16 0 "[ . 1 . 2 ]"
1 18 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 19 ILE 0.030 0.030 4 0 "[ . 1 . 2 ]"
1 20 CYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 21 TYR 5.529 0.359 10 0 "[ . 1 . 2 ]"
1 22 VAL 7.620 0.359 10 0 "[ . 1 . 2 ]"
1 23 LYS 4.095 0.374 8 0 "[ . 1 . 2 ]"
1 24 SER 0.198 0.192 21 0 "[ . 1 . 2 ]"
1 25 TRP 0.028 0.028 15 0 "[ . 1 . 2 ]"
1 26 CYS 0.091 0.020 6 0 "[ . 1 . 2 ]"
1 27 ASN 0.038 0.021 10 0 "[ . 1 . 2 ]"
1 28 ALA 5.421 0.425 7 0 "[ . 1 . 2 ]"
1 29 TRP 5.421 0.425 7 0 "[ . 1 . 2 ]"
1 30 CYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 31 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 33 ARG 3.090 0.181 20 0 "[ . 1 . 2 ]"
1 35 LYS 3.196 0.421 16 0 "[ . 1 . 2 ]"
1 36 VAL 3.201 0.287 6 0 "[ . 1 . 2 ]"
1 37 LEU 9.686 0.537 4 1 "[ +. 1 . 2 ]"
1 38 GLU 3.307 0.149 12 0 "[ . 1 . 2 ]"
1 39 PHE 5.293 0.537 4 1 "[ +. 1 . 2 ]"
1 40 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 41 CYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 42 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 43 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 44 THR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 45 CYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 46 PRO 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 47 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 48 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 49 ASN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 50 THR 2.706 0.403 12 0 "[ . 1 . 2 ]"
1 51 GLY 2.706 0.403 12 0 "[ . 1 . 2 ]"
1 52 THR 0.006 0.006 10 0 "[ . 1 . 2 ]"
1 53 GLU 3.506 0.334 19 0 "[ . 1 . 2 ]"
1 54 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 55 LYS 2.579 0.249 2 0 "[ . 1 . 2 ]"
1 57 CYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 58 SER 0.167 0.029 6 0 "[ . 1 . 2 ]"
1 59 ALA 4.342 0.262 3 0 "[ . 1 . 2 ]"
1 61 LYS 4.342 0.262 3 0 "[ . 1 . 2 ]"
1 62 CYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 63 ASN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 64 THR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 65 TYR 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 1 ARG H1 1 1 ARG QD 3.500 2.200 4.800 3.907 1.848 4.964 0.352 21 0 "[ . 1 . 2 ]" 3
2 1 1 ARG QG 1 12 THR H 3.650 2.200 5.100 4.617 4.208 4.732 . 0 0 "[ . 1 . 2 ]" 3
3 1 2 GLU HA 1 2 GLU QB 3.550 2.200 4.900 2.414 2.179 2.539 0.021 23 0 "[ . 1 . 2 ]" 3
4 1 2 GLU QB 1 2 GLU QG 3.700 2.200 5.200 2.074 2.036 2.108 0.164 21 0 "[ . 1 . 2 ]" 3
5 1 3 CYS H 1 4 TYR CG 3.750 2.200 5.300 3.593 3.070 4.428 . 0 0 "[ . 1 . 2 ]" 3
6 1 3 CYS H 1 10 THR MG 3.850 2.200 5.500 4.539 4.236 4.684 . 0 0 "[ . 1 . 2 ]" 3
7 1 3 CYS HA 1 4 TYR CG 3.850 2.200 5.500 4.517 4.149 5.451 . 0 0 "[ . 1 . 2 ]" 3
8 1 3 CYS HB2 1 4 TYR CG 3.650 2.200 5.100 5.124 4.902 5.454 0.354 8 0 "[ . 1 . 2 ]" 3
9 1 4 TYR CG 1 4 TYR H 4.250 2.200 6.300 3.056 2.395 3.518 . 0 0 "[ . 1 . 2 ]" 3
10 1 4 TYR CG 1 10 THR MG 5.100 2.200 8.000 4.478 4.022 5.054 . 0 0 "[ . 1 . 2 ]" 3
11 1 4 TYR CZ 1 10 THR MG 5.100 2.200 8.000 5.809 5.130 6.592 . 0 0 "[ . 1 . 2 ]" 3
12 1 5 LEU H 1 5 LEU HB2 3.600 2.200 5.000 2.966 2.536 3.559 . 0 0 "[ . 1 . 2 ]" 3
13 1 5 LEU H 1 5 LEU MD2 4.100 2.200 6.000 4.035 3.422 4.410 . 0 0 "[ . 1 . 2 ]" 3
14 1 5 LEU H 1 10 THR MG 4.100 2.200 6.000 2.835 1.691 4.612 0.509 19 1 "[ . 1 . +2 ]" 3
15 1 5 LEU HA 1 5 LEU MD2 4.100 2.200 6.000 2.399 1.834 3.651 0.366 13 0 "[ . 1 . 2 ]" 3
16 1 5 LEU HB3 1 10 THR MG 4.100 2.200 6.000 3.921 3.706 4.153 . 0 0 "[ . 1 . 2 ]" 3
17 1 5 LEU HB2 1 5 LEU MD2 3.750 2.200 5.300 3.059 2.517 3.188 . 0 0 "[ . 1 . 2 ]" 3
18 1 6 ASN QD 1 39 PHE H 3.600 2.200 5.000 3.248 2.081 4.437 0.119 12 0 "[ . 1 . 2 ]" 3
19 1 7 PRO QD 1 7 PRO QG 3.600 2.200 5.000 1.967 1.951 1.974 0.249 6 0 "[ . 1 . 2 ]" 3
20 1 8 HIS HE1 1 35 LYS QB 3.700 2.200 5.200 4.311 3.685 4.703 . 0 0 "[ . 1 . 2 ]" 3
21 1 8 HIS HE1 1 37 LEU MD1 4.100 2.200 6.000 4.057 3.523 4.432 . 0 0 "[ . 1 . 2 ]" 3
22 1 10 THR H 1 10 THR MG 3.600 2.200 5.000 3.697 3.359 4.086 . 0 0 "[ . 1 . 2 ]" 3
23 1 10 THR MG 1 11 GLN H 4.100 2.200 6.000 2.212 1.777 2.799 0.423 15 0 "[ . 1 . 2 ]" 3
24 1 10 THR MG 1 38 GLU QB 4.600 2.200 7.000 5.026 4.203 5.315 . 0 0 "[ . 1 . 2 ]" 3
25 1 11 GLN QB 1 11 GLN QE 4.600 2.200 7.000 3.002 1.980 3.574 0.220 23 0 "[ . 1 . 2 ]" 3
26 1 11 GLN QE 1 11 GLN QG 4.450 2.200 6.700 2.316 2.179 2.715 0.021 17 0 "[ . 1 . 2 ]" 3
27 1 12 THR H 1 12 THR MG 4.100 2.200 6.000 2.054 1.775 2.599 0.425 22 0 "[ . 1 . 2 ]" 3
28 1 14 PRO QB 1 14 PRO QD 3.550 2.200 4.900 2.973 2.955 2.989 . 0 0 "[ . 1 . 2 ]" 3
29 1 14 PRO QD 1 14 PRO QG 3.500 2.200 4.800 1.969 1.965 1.972 0.235 6 0 "[ . 1 . 2 ]" 3
30 1 15 SER H 1 15 SER QB 3.750 2.200 5.300 2.611 2.226 3.104 . 0 0 "[ . 1 . 2 ]" 3
31 1 17 GLN HA 1 17 GLN QB 3.950 2.200 5.700 2.366 2.188 2.545 0.012 13 0 "[ . 1 . 2 ]" 3
32 1 17 GLN QB 1 17 GLN QG 3.550 2.200 4.900 2.045 2.018 2.068 0.182 16 0 "[ . 1 . 2 ]" 3
33 1 17 GLN QB 1 19 ILE H 3.600 2.200 5.000 2.669 2.170 4.220 0.030 4 0 "[ . 1 . 2 ]" 3
34 1 17 GLN QG 1 18 GLU H 3.500 2.200 4.800 3.882 3.308 4.311 . 0 0 "[ . 1 . 2 ]" 3
35 1 19 ILE H 1 19 ILE MG 4.100 2.200 6.000 3.850 3.836 3.928 . 0 0 "[ . 1 . 2 ]" 3
36 1 19 ILE H 1 19 ILE MD 4.100 2.200 6.000 3.937 3.833 4.328 . 0 0 "[ . 1 . 2 ]" 3
37 1 19 ILE H 1 42 ALA MB 4.100 2.200 6.000 4.423 4.250 4.559 . 0 0 "[ . 1 . 2 ]" 3
38 1 19 ILE MG 1 42 ALA H 4.100 2.200 6.000 4.350 4.037 4.587 . 0 0 "[ . 1 . 2 ]" 3
39 1 19 ILE MG 1 43 ALA H 4.100 2.200 6.000 4.374 4.246 4.515 . 0 0 "[ . 1 . 2 ]" 3
40 1 19 ILE QG 1 20 CYS H 3.850 2.200 5.500 4.361 4.239 4.420 . 0 0 "[ . 1 . 2 ]" 3
41 1 19 ILE QG 1 42 ALA H 3.900 2.200 5.600 4.266 3.925 4.653 . 0 0 "[ . 1 . 2 ]" 3
42 1 19 ILE QG 1 43 ALA H 3.550 2.200 4.900 3.864 3.670 4.048 . 0 0 "[ . 1 . 2 ]" 3
43 1 19 ILE MD 1 20 CYS H 4.100 2.200 6.000 4.058 3.941 4.180 . 0 0 "[ . 1 . 2 ]" 3
44 1 19 ILE MD 1 43 ALA H 4.100 2.200 6.000 4.824 4.599 4.908 . 0 0 "[ . 1 . 2 ]" 3
45 1 20 CYS HA 1 42 ALA H 3.600 2.200 5.000 3.654 3.400 3.937 . 0 0 "[ . 1 . 2 ]" 3
46 1 21 TYR CZ 1 21 TYR H 3.750 2.200 5.300 4.864 4.745 5.044 . 0 0 "[ . 1 . 2 ]" 3
47 1 21 TYR CZ 1 21 TYR QB 4.200 2.200 6.200 4.256 4.248 4.260 . 0 0 "[ . 1 . 2 ]" 3
48 1 21 TYR CG 1 22 VAL MG1 5.100 2.200 8.000 4.975 4.834 5.104 . 0 0 "[ . 1 . 2 ]" 3
49 1 21 TYR CG 1 54 ILE MG 4.550 2.200 6.900 5.194 4.888 5.419 . 0 0 "[ . 1 . 2 ]" 3
50 1 21 TYR CG 1 55 LYS H 3.850 2.200 5.500 5.446 5.207 5.540 0.040 9 0 "[ . 1 . 2 ]" 3
51 1 21 TYR HD2 1 22 VAL MG1 4.100 2.200 6.000 5.966 4.867 6.359 0.359 10 0 "[ . 1 . 2 ]" 3
52 1 21 TYR CZ 1 22 VAL H 4.000 2.200 5.800 5.863 5.813 5.968 0.168 21 0 "[ . 1 . 2 ]" 3
53 1 21 TYR CZ 1 22 VAL HA 3.950 2.200 5.700 5.181 5.041 5.277 . 0 0 "[ . 1 . 2 ]" 3
54 1 21 TYR CZ 1 23 LYS H 3.800 2.200 5.400 4.390 4.136 4.738 . 0 0 "[ . 1 . 2 ]" 3
55 1 21 TYR CZ 1 23 LYS QB 3.600 2.200 5.000 3.715 3.240 4.227 . 0 0 "[ . 1 . 2 ]" 3
56 1 21 TYR CZ 1 40 GLY QA 4.450 2.200 6.700 3.638 2.845 4.183 . 0 0 "[ . 1 . 2 ]" 3
57 1 21 TYR CZ 1 41 CYS H 4.100 2.200 6.000 5.018 4.400 5.431 . 0 0 "[ . 1 . 2 ]" 3
58 1 22 VAL HA 1 39 PHE CG 4.600 2.200 7.000 2.739 2.489 2.998 . 0 0 "[ . 1 . 2 ]" 3
59 1 22 VAL HB 1 39 PHE CG 4.000 2.200 5.800 2.946 2.560 3.525 . 0 0 "[ . 1 . 2 ]" 3
60 1 22 VAL HB 1 39 PHE CZ 3.750 2.200 5.300 2.965 2.636 3.286 . 0 0 "[ . 1 . 2 ]" 3
61 1 22 VAL MG1 1 23 LYS H 4.100 2.200 6.000 4.291 4.265 4.334 . 0 0 "[ . 1 . 2 ]" 3
62 1 22 VAL MG1 1 39 PHE CG 5.100 2.200 8.000 2.808 2.475 3.367 . 0 0 "[ . 1 . 2 ]" 3
63 1 22 VAL MG1 1 39 PHE HZ 4.100 2.200 6.000 4.509 4.225 4.768 . 0 0 "[ . 1 . 2 ]" 3
64 1 22 VAL MG1 1 59 ALA H 4.100 2.200 6.000 5.212 5.158 5.257 . 0 0 "[ . 1 . 2 ]" 3
65 1 22 VAL MG2 1 39 PHE HZ 4.100 2.200 6.000 4.495 4.096 4.888 . 0 0 "[ . 1 . 2 ]" 3
66 1 22 VAL MG2 1 55 LYS H 4.100 2.200 6.000 2.159 1.951 2.795 0.249 2 0 "[ . 1 . 2 ]" 3
67 1 23 LYS H 1 23 LYS QG 3.500 2.200 4.800 3.368 1.826 4.054 0.374 8 0 "[ . 1 . 2 ]" 3
68 1 23 LYS HA 1 55 LYS H 3.600 2.200 5.000 4.018 3.707 4.405 . 0 0 "[ . 1 . 2 ]" 3
69 1 23 LYS QB 1 24 SER H 4.100 2.200 6.000 3.462 3.121 3.854 . 0 0 "[ . 1 . 2 ]" 3
70 1 23 LYS QD 1 23 LYS QG 3.500 2.200 4.800 2.056 2.015 2.102 0.185 8 0 "[ . 1 . 2 ]" 3
71 1 24 SER H 1 52 THR MG 4.100 2.200 6.000 2.793 2.194 3.221 0.006 10 0 "[ . 1 . 2 ]" 3
72 1 24 SER QB 1 53 GLU QB 3.900 2.200 5.600 3.284 2.008 4.054 0.192 21 0 "[ . 1 . 2 ]" 3
73 1 24 SER QB 1 25 TRP H 4.100 2.200 6.000 3.606 3.371 4.040 . 0 0 "[ . 1 . 2 ]" 3
74 1 25 TRP H 1 36 VAL MG2 4.100 2.200 6.000 4.846 4.655 4.934 . 0 0 "[ . 1 . 2 ]" 3
75 1 25 TRP QB 1 25 TRP HD1 3.850 2.200 5.500 2.548 2.537 2.572 . 0 0 "[ . 1 . 2 ]" 3
76 1 25 TRP QB 1 25 TRP HZ3 3.800 2.200 5.400 4.810 4.778 4.841 . 0 0 "[ . 1 . 2 ]" 3
77 1 25 TRP HE1 1 36 VAL MG2 4.100 2.200 6.000 2.545 2.172 2.889 0.028 15 0 "[ . 1 . 2 ]" 3
78 1 25 TRP HE1 1 36 VAL MG1 4.100 2.200 6.000 3.254 2.668 3.715 . 0 0 "[ . 1 . 2 ]" 3
79 1 25 TRP HD1 1 37 LEU QD 4.100 2.200 6.600 4.476 4.381 4.572 . 0 0 "[ . 1 . 2 ]" 3
80 1 25 TRP HE3 1 37 LEU QD 4.100 2.200 6.600 3.402 3.157 3.592 . 0 0 "[ . 1 . 2 ]" 3
81 1 25 TRP HE3 1 53 GLU QG 3.850 2.200 5.500 4.751 4.252 4.994 . 0 0 "[ . 1 . 2 ]" 3
82 1 25 TRP HZ3 1 52 THR MG 4.100 2.200 6.000 3.806 2.809 4.566 . 0 0 "[ . 1 . 2 ]" 3
83 1 26 CYS HA 1 26 CYS QB 3.550 2.200 4.900 2.348 2.180 2.547 0.020 6 0 "[ . 1 . 2 ]" 3
84 1 27 ASN H 1 36 VAL MG2 4.100 2.200 6.000 4.638 3.886 4.973 . 0 0 "[ . 1 . 2 ]" 3
85 1 27 ASN QB 1 27 ASN QD 3.550 2.200 4.900 2.327 2.179 2.624 0.021 10 0 "[ . 1 . 2 ]" 3
86 1 27 ASN QB 1 36 VAL MG2 4.600 2.200 7.000 4.570 3.809 5.219 . 0 0 "[ . 1 . 2 ]" 3
87 1 27 ASN QD 1 36 VAL MG2 4.600 2.200 7.000 4.084 2.823 5.116 . 0 0 "[ . 1 . 2 ]" 3
88 1 28 ALA MB 1 29 TRP H 4.100 2.200 6.000 3.316 3.131 3.589 . 0 0 "[ . 1 . 2 ]" 3
89 1 28 ALA MB 1 29 TRP HD1 4.100 2.200 6.000 2.080 1.775 2.903 0.425 7 0 "[ . 1 . 2 ]" 3
90 1 30 CYS H 1 31 SER QB 3.850 2.200 5.500 4.797 4.538 4.983 . 0 0 "[ . 1 . 2 ]" 3
91 1 33 ARG H 1 33 ARG QG 3.800 2.200 5.400 3.895 3.094 4.293 . 0 0 "[ . 1 . 2 ]" 3
92 1 33 ARG QB 1 33 ARG QG 3.500 2.200 4.800 2.066 2.019 2.107 0.181 20 0 "[ . 1 . 2 ]" 3
93 1 35 LYS QB 1 37 LEU MD1 4.600 2.200 7.000 2.114 1.779 2.578 0.421 16 0 "[ . 1 . 2 ]" 3
94 1 36 VAL H 1 36 VAL MG1 4.100 2.200 6.000 3.768 3.713 3.840 . 0 0 "[ . 1 . 2 ]" 3
95 1 36 VAL HA 1 36 VAL MG1 3.550 2.200 4.900 2.062 1.913 2.166 0.287 6 0 "[ . 1 . 2 ]" 3
96 1 36 VAL MG2 1 37 LEU H 4.100 2.200 6.000 4.347 4.258 4.416 . 0 0 "[ . 1 . 2 ]" 3
97 1 36 VAL MG1 1 37 LEU H 3.700 2.200 5.200 4.004 3.879 4.164 . 0 0 "[ . 1 . 2 ]" 3
98 1 37 LEU H 1 37 LEU MD1 4.100 2.200 6.000 2.421 2.145 2.808 0.055 8 0 "[ . 1 . 2 ]" 3
99 1 37 LEU MD1 1 37 LEU HG 3.750 2.200 5.300 2.148 2.133 2.156 0.067 4 0 "[ . 1 . 2 ]" 3
100 1 37 LEU MD1 1 39 PHE HZ 4.100 2.200 6.000 6.219 5.944 6.537 0.537 4 1 "[ +. 1 . 2 ]" 3
101 1 38 GLU HA 1 38 GLU QB 3.550 2.200 4.900 2.186 2.157 2.235 0.043 21 0 "[ . 1 . 2 ]" 3
102 1 38 GLU QB 1 38 GLU QG 3.600 2.200 5.000 2.071 2.051 2.112 0.149 12 0 "[ . 1 . 2 ]" 3
103 1 38 GLU QB 1 39 PHE H 3.500 2.200 4.800 2.614 2.265 2.909 . 0 0 "[ . 1 . 2 ]" 3
104 1 39 PHE H 1 39 PHE QB 3.900 2.200 5.600 2.713 2.598 2.859 . 0 0 "[ . 1 . 2 ]" 3
105 1 43 ALA HA 1 44 THR H 3.600 2.200 5.000 3.571 3.557 3.580 . 0 0 "[ . 1 . 2 ]" 3
106 1 44 THR MG 1 45 CYS H 3.750 2.200 5.300 3.822 3.464 4.351 . 0 0 "[ . 1 . 2 ]" 3
107 1 46 PRO QB 1 46 PRO QD 3.500 2.200 4.800 3.008 2.951 3.029 . 0 0 "[ . 1 . 2 ]" 3
108 1 47 SER H 1 54 ILE MG 4.100 2.200 6.000 3.667 2.380 4.630 . 0 0 "[ . 1 . 2 ]" 3
109 1 48 VAL H 1 48 VAL MG1 3.700 2.200 5.200 3.775 3.722 3.859 . 0 0 "[ . 1 . 2 ]" 3
110 1 49 ASN H 1 50 THR MG 4.100 2.200 6.000 4.653 4.142 4.972 . 0 0 "[ . 1 . 2 ]" 3
111 1 49 ASN HB3 1 49 ASN QD 4.100 2.200 6.000 2.713 2.226 3.401 . 0 0 "[ . 1 . 2 ]" 3
112 1 49 ASN HB2 1 49 ASN QD 3.700 2.200 5.200 2.760 2.271 3.277 . 0 0 "[ . 1 . 2 ]" 3
113 1 50 THR MG 1 51 GLY H 3.950 2.200 5.700 3.169 1.797 4.146 0.403 12 0 "[ . 1 . 2 ]" 3
114 1 52 THR H 1 52 THR MG 4.100 2.200 6.000 3.772 3.636 3.851 . 0 0 "[ . 1 . 2 ]" 3
115 1 52 THR HA 1 52 THR MG 3.700 2.200 5.200 2.445 2.266 2.611 . 0 0 "[ . 1 . 2 ]" 3
116 1 53 GLU H 1 53 GLU QG 4.100 2.200 6.000 2.071 1.866 2.337 0.334 19 0 "[ . 1 . 2 ]" 3
117 1 53 GLU QG 1 54 ILE H 4.100 2.200 6.000 4.470 4.019 4.819 . 0 0 "[ . 1 . 2 ]" 3
118 1 57 CYS H 1 57 CYS QB 3.500 2.200 4.800 2.725 2.458 2.847 . 0 0 "[ . 1 . 2 ]" 3
119 1 58 SER HA 1 58 SER QB 3.500 2.200 4.800 2.306 2.171 2.539 0.029 6 0 "[ . 1 . 2 ]" 3
120 1 58 SER QB 1 59 ALA H 3.950 2.200 5.700 3.529 3.080 3.984 . 0 0 "[ . 1 . 2 ]" 3
121 1 59 ALA H 1 59 ALA MB 3.500 2.200 4.800 2.778 2.657 2.811 . 0 0 "[ . 1 . 2 ]" 3
122 1 59 ALA H 1 61 LYS HA 3.600 2.200 5.000 5.186 5.144 5.262 0.262 3 0 "[ . 1 . 2 ]" 3
123 1 59 ALA H 1 61 LYS QG 3.750 2.200 5.300 4.436 2.141 4.725 0.059 1 0 "[ . 1 . 2 ]" 3
124 1 59 ALA MB 1 62 CYS H 4.100 2.200 6.000 5.017 4.994 5.037 . 0 0 "[ . 1 . 2 ]" 3
125 1 61 LYS HB2 1 62 CYS H 3.600 2.200 5.000 4.447 4.353 4.509 . 0 0 "[ . 1 . 2 ]" 3
126 1 63 ASN H 1 64 THR MG 4.100 2.200 6.000 4.709 4.326 4.935 . 0 0 "[ . 1 . 2 ]" 3
127 1 64 THR MG 1 65 TYR H 4.100 2.200 6.000 3.328 2.456 4.004 . 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 20
_Distance_constraint_stats_list.Viol_count 170
_Distance_constraint_stats_list.Viol_total 194.677
_Distance_constraint_stats_list.Viol_max 0.117
_Distance_constraint_stats_list.Viol_rms 0.0293
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0184
_Distance_constraint_stats_list.Viol_average_violations_only 0.0498
_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 19 ILE 0.322 0.086 6 0 "[ . 1 . 2 ]"
1 20 CYS 1.659 0.103 19 0 "[ . 1 . 2 ]"
1 21 TYR 1.339 0.097 1 0 "[ . 1 . 2 ]"
1 22 VAL 2.639 0.114 5 0 "[ . 1 . 2 ]"
1 23 LYS 1.128 0.117 15 0 "[ . 1 . 2 ]"
1 24 SER 1.377 0.111 15 0 "[ . 1 . 2 ]"
1 38 GLU 1.128 0.117 15 0 "[ . 1 . 2 ]"
1 40 GLY 1.339 0.097 1 0 "[ . 1 . 2 ]"
1 42 ALA 0.322 0.086 6 0 "[ . 1 . 2 ]"
1 53 GLU 1.377 0.111 15 0 "[ . 1 . 2 ]"
1 55 LYS 2.639 0.114 5 0 "[ . 1 . 2 ]"
1 57 CYS 1.659 0.103 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 19 ILE H 1 42 ALA O 2.000 . 2.300 2.247 2.074 2.386 0.086 6 0 "[ . 1 . 2 ]" 4
2 1 19 ILE N 1 42 ALA O 2.850 2.400 3.300 3.024 2.871 3.146 . 0 0 "[ . 1 . 2 ]" 4
3 1 20 CYS H 1 57 CYS O 2.000 . 2.300 2.360 2.260 2.403 0.103 19 0 "[ . 1 . 2 ]" 4
4 1 20 CYS N 1 57 CYS O 2.850 2.400 3.300 3.024 2.957 3.113 . 0 0 "[ . 1 . 2 ]" 4
5 1 21 TYR H 1 40 GLY O 2.000 . 2.300 2.348 2.300 2.397 0.097 1 0 "[ . 1 . 2 ]" 4
6 1 21 TYR N 1 40 GLY O 2.850 2.400 3.300 3.094 3.026 3.195 . 0 0 "[ . 1 . 2 ]" 4
7 1 22 VAL H 1 55 LYS O 2.000 . 2.300 2.379 2.328 2.414 0.114 5 0 "[ . 1 . 2 ]" 4
8 1 22 VAL N 1 55 LYS O 2.850 2.400 3.300 3.335 3.283 3.374 0.074 3 0 "[ . 1 . 2 ]" 4
9 1 23 LYS H 1 38 GLU O 2.000 . 2.300 2.346 2.241 2.417 0.117 15 0 "[ . 1 . 2 ]" 4
10 1 23 LYS N 1 38 GLU O 2.850 2.400 3.300 3.210 3.126 3.285 . 0 0 "[ . 1 . 2 ]" 4
11 1 24 SER H 1 53 GLU O 2.000 . 2.300 2.108 2.061 2.339 0.039 12 0 "[ . 1 . 2 ]" 4
12 1 24 SER N 1 53 GLU O 2.850 2.400 3.300 2.963 2.813 3.152 . 0 0 "[ . 1 . 2 ]" 4
13 1 20 CYS O 1 57 CYS H 2.000 . 2.300 2.268 2.094 2.351 0.051 17 0 "[ . 1 . 2 ]" 4
14 1 20 CYS O 1 57 CYS N 2.850 2.400 3.300 2.935 2.825 3.039 . 0 0 "[ . 1 . 2 ]" 4
15 1 24 SER O 1 53 GLU H 2.000 . 2.300 2.356 2.312 2.411 0.111 15 0 "[ . 1 . 2 ]" 4
16 1 24 SER O 1 53 GLU N 2.850 2.400 3.300 3.237 3.121 3.317 0.017 14 0 "[ . 1 . 2 ]" 4
17 1 19 ILE O 1 42 ALA H 2.000 . 2.300 2.121 2.053 2.276 . 0 0 "[ . 1 . 2 ]" 4
18 1 19 ILE O 1 42 ALA N 2.850 2.400 3.300 2.742 2.565 2.890 . 0 0 "[ . 1 . 2 ]" 4
19 1 21 TYR O 1 40 GLY H 2.000 . 2.300 2.235 2.068 2.351 0.051 14 0 "[ . 1 . 2 ]" 4
20 1 21 TYR O 1 40 GLY N 2.850 2.400 3.300 3.010 2.876 3.241 . 0 0 "[ . 1 . 2 ]" 4
stop_
save_
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