NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
619727 |
5u9b   |
30210 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5u9b
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 6
_Distance_constraint_stats_list.Viol_count 7
_Distance_constraint_stats_list.Viol_total 1.768
_Distance_constraint_stats_list.Viol_max 0.022
_Distance_constraint_stats_list.Viol_rms 0.0034
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0007
_Distance_constraint_stats_list.Viol_average_violations_only 0.0126
_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
2 6 G 0.010 0.010 1 0 "[ . 1 . 2]"
2 7 C 0.037 0.020 11 0 "[ . 1 . 2]"
2 8 U 0.078 0.022 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 2 6 G H2' 2 6 G H8 . . 3.000 2.295 2.073 3.010 0.010 1 0 "[ . 1 . 2]" 1
2 2 7 C H3' 2 7 C H6 . . 3.000 2.388 2.096 2.697 . 0 0 "[ . 1 . 2]" 1
3 2 7 C H6 2 8 U H5 . . 3.000 2.657 2.233 3.020 0.020 11 0 "[ . 1 . 2]" 1
4 2 7 C H5 2 8 U H5 . . 4.000 2.794 2.436 3.266 . 0 0 "[ . 1 . 2]" 1
5 2 7 C H6 2 8 U H6 . . 4.500 3.386 2.857 3.964 . 0 0 "[ . 1 . 2]" 1
6 2 8 U H2' 2 8 U H6 . . 4.000 3.725 3.408 4.022 0.022 15 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 560
_Distance_constraint_stats_list.Viol_count 946
_Distance_constraint_stats_list.Viol_total 527.821
_Distance_constraint_stats_list.Viol_max 0.200
_Distance_constraint_stats_list.Viol_rms 0.0108
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0024
_Distance_constraint_stats_list.Viol_average_violations_only 0.0279
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 3 VAL 0.312 0.062 15 0 "[ . 1 . 2]"
1 4 SER 0.312 0.062 15 0 "[ . 1 . 2]"
1 5 VAL 0.367 0.062 12 0 "[ . 1 . 2]"
1 6 THR 0.377 0.062 12 0 "[ . 1 . 2]"
1 7 PRO 0.191 0.046 20 0 "[ . 1 . 2]"
1 8 ILE 1.543 0.200 14 0 "[ . 1 . 2]"
1 9 ARG 1.534 0.200 14 0 "[ . 1 . 2]"
1 10 ASP 0.759 0.112 4 0 "[ . 1 . 2]"
1 11 THR 1.470 0.136 5 0 "[ . 1 . 2]"
1 12 LYS 1.289 0.083 15 0 "[ . 1 . 2]"
1 13 TRP 3.736 0.136 5 0 "[ . 1 . 2]"
1 14 LEU 0.246 0.029 5 0 "[ . 1 . 2]"
1 15 THR 1.369 0.090 15 0 "[ . 1 . 2]"
1 16 LEU 1.828 0.064 4 0 "[ . 1 . 2]"
1 17 GLU 0.254 0.029 4 0 "[ . 1 . 2]"
1 18 VAL 0.537 0.084 7 0 "[ . 1 . 2]"
1 19 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 PRO 0.014 0.005 4 0 "[ . 1 . 2]"
1 31 ASP 0.162 0.026 9 0 "[ . 1 . 2]"
1 32 THR 1.825 0.092 9 0 "[ . 1 . 2]"
1 33 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 CYS 1.306 0.092 9 0 "[ . 1 . 2]"
1 35 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 ALA 0.812 0.064 4 0 "[ . 1 . 2]"
1 38 HIS 0.161 0.026 9 0 "[ . 1 . 2]"
1 39 PRO 0.819 0.058 6 0 "[ . 1 . 2]"
1 40 SER 1.894 0.071 16 0 "[ . 1 . 2]"
1 41 LYS 1.897 0.071 16 0 "[ . 1 . 2]"
1 42 SER 0.846 0.063 3 0 "[ . 1 . 2]"
1 43 CYS 0.828 0.058 6 0 "[ . 1 . 2]"
1 44 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 45 VAL 1.136 0.069 6 0 "[ . 1 . 2]"
1 46 GLU 0.042 0.026 3 0 "[ . 1 . 2]"
1 47 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 48 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 49 ARG 1.318 0.090 15 0 "[ . 1 . 2]"
1 50 VAL 2.206 0.121 19 0 "[ . 1 . 2]"
1 51 ILE 0.641 0.037 15 0 "[ . 1 . 2]"
1 52 ALA 0.023 0.015 13 0 "[ . 1 . 2]"
1 53 CYS 0.010 0.005 2 0 "[ . 1 . 2]"
1 54 PHE 0.558 0.119 10 0 "[ . 1 . 2]"
1 55 ASP 0.321 0.110 7 0 "[ . 1 . 2]"
1 56 SER 0.166 0.056 7 0 "[ . 1 . 2]"
1 57 LEU 0.645 0.119 10 0 "[ . 1 . 2]"
1 58 LYS 0.081 0.024 13 0 "[ . 1 . 2]"
1 59 GLY 0.826 0.071 4 0 "[ . 1 . 2]"
1 60 ARG 1.275 0.103 7 0 "[ . 1 . 2]"
1 61 CYS 2.249 0.103 7 0 "[ . 1 . 2]"
1 62 SER 0.334 0.110 7 0 "[ . 1 . 2]"
1 63 ARG 0.558 0.074 10 0 "[ . 1 . 2]"
1 64 GLU 0.117 0.077 20 0 "[ . 1 . 2]"
1 65 ASN 0.159 0.077 20 0 "[ . 1 . 2]"
1 66 CYS 0.599 0.074 10 0 "[ . 1 . 2]"
1 67 LYS 0.031 0.020 16 0 "[ . 1 . 2]"
1 68 TYR 0.333 0.026 3 0 "[ . 1 . 2]"
1 69 LEU 1.876 0.121 19 0 "[ . 1 . 2]"
1 70 HIS 0.003 0.003 7 0 "[ . 1 . 2]"
1 71 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 72 PRO 0.356 0.047 13 0 "[ . 1 . 2]"
1 73 PRO 0.154 0.052 8 0 "[ . 1 . 2]"
1 74 HIS 0.435 0.039 2 0 "[ . 1 . 2]"
1 75 LEU 0.120 0.044 17 0 "[ . 1 . 2]"
1 76 LYS 0.510 0.052 8 0 "[ . 1 . 2]"
1 77 THR 0.769 0.057 2 0 "[ . 1 . 2]"
1 78 GLN 0.856 0.052 19 0 "[ . 1 . 2]"
1 79 LEU 0.444 0.034 16 0 "[ . 1 . 2]"
1 80 GLU 0.574 0.057 2 0 "[ . 1 . 2]"
1 81 ILE 0.080 0.013 11 0 "[ . 1 . 2]"
1 82 ASN 0.694 0.063 17 0 "[ . 1 . 2]"
1 83 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 84 ARG 1.128 0.090 18 0 "[ . 1 . 2]"
1 85 ASN 1.087 0.068 15 0 "[ . 1 . 2]"
1 86 ASN 0.067 0.062 8 0 "[ . 1 . 2]"
1 87 LEU 0.757 0.090 18 0 "[ . 1 . 2]"
1 88 ILE 0.726 0.068 15 0 "[ . 1 . 2]"
1 89 GLN 0.402 0.113 18 0 "[ . 1 . 2]"
1 90 GLN 0.372 0.113 18 0 "[ . 1 . 2]"
1 91 LYS 0.528 0.063 6 0 "[ . 1 . 2]"
1 92 ASN 0.528 0.063 6 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 3 VAL HA 1 4 SER H . . 2.610 2.342 2.204 2.524 . 0 0 "[ . 1 . 2]" 2
2 1 3 VAL HB 1 4 SER H . . 3.800 2.896 2.150 3.862 0.062 15 0 "[ . 1 . 2]" 2
3 1 3 VAL QG 1 4 SER H . . 3.680 2.839 2.046 3.255 . 0 0 "[ . 1 . 2]" 2
4 1 4 SER QB 1 5 VAL H . . 3.410 2.780 2.267 3.410 . 0 0 "[ . 1 . 2]" 2
5 1 5 VAL HA 1 6 THR H . . 2.550 2.301 2.114 2.400 . 0 0 "[ . 1 . 2]" 2
6 1 5 VAL HB 1 6 THR H . . 3.890 3.235 2.418 3.952 0.062 12 0 "[ . 1 . 2]" 2
7 1 5 VAL QG 1 6 THR H . . 3.280 2.737 2.046 3.329 0.049 19 0 "[ . 1 . 2]" 2
8 1 6 THR H 1 7 PRO QD . . 5.000 4.417 4.272 4.499 . 0 0 "[ . 1 . 2]" 2
9 1 6 THR HA 1 7 PRO QG . . 4.860 3.978 3.926 4.053 . 0 0 "[ . 1 . 2]" 2
10 1 6 THR HA 1 7 PRO QD . . 2.480 2.054 2.009 2.123 . 0 0 "[ . 1 . 2]" 2
11 1 6 THR MG 1 7 PRO HA . . 4.760 4.453 4.364 4.695 . 0 0 "[ . 1 . 2]" 2
12 1 6 THR MG 1 7 PRO HD2 . . 3.930 2.345 2.137 3.940 0.010 16 0 "[ . 1 . 2]" 2
13 1 6 THR MG 1 7 PRO HD3 . . 4.430 3.367 3.075 4.429 . 0 0 "[ . 1 . 2]" 2
14 1 7 PRO QB 1 8 ILE H . . 2.690 2.606 2.030 2.736 0.046 20 0 "[ . 1 . 2]" 2
15 1 7 PRO QD 1 8 ILE H . . 5.270 4.199 2.818 4.954 . 0 0 "[ . 1 . 2]" 2
16 1 8 ILE HA 1 9 ARG H . . 2.800 2.275 2.134 2.346 . 0 0 "[ . 1 . 2]" 2
17 1 8 ILE HB 1 9 ARG H . . 3.410 2.714 2.323 3.610 0.200 14 0 "[ . 1 . 2]" 2
18 1 8 ILE QG 1 9 ARG H . . 3.710 3.327 1.815 3.802 0.092 7 0 "[ . 1 . 2]" 2
19 1 8 ILE MG 1 9 ARG H . . 3.550 3.481 1.953 3.591 0.041 19 0 "[ . 1 . 2]" 2
20 1 9 ARG H 1 10 ASP H . . 4.590 4.451 3.906 4.623 0.033 10 0 "[ . 1 . 2]" 2
21 1 9 ARG HA 1 10 ASP H . . 2.890 2.325 1.981 2.759 . 0 0 "[ . 1 . 2]" 2
22 1 9 ARG QB 1 10 ASP H . . 3.670 2.714 2.070 3.704 0.034 19 0 "[ . 1 . 2]" 2
23 1 9 ARG QG 1 10 ASP H . . 4.450 4.012 3.277 4.464 0.014 9 0 "[ . 1 . 2]" 2
24 1 10 ASP H 1 11 THR H . . 4.490 4.034 3.698 4.413 . 0 0 "[ . 1 . 2]" 2
25 1 10 ASP QB 1 11 THR H . . 4.060 4.035 3.901 4.071 0.011 20 0 "[ . 1 . 2]" 2
26 1 10 ASP HA 1 12 LYS H . . 4.430 3.533 3.360 3.744 . 0 0 "[ . 1 . 2]" 2
27 1 10 ASP H 1 13 TRP HD1 . . 4.180 3.818 3.067 4.292 0.112 4 0 "[ . 1 . 2]" 2
28 1 10 ASP QB 1 13 TRP HD1 . . 3.530 2.526 2.230 2.930 . 0 0 "[ . 1 . 2]" 2
29 1 10 ASP QB 1 13 TRP HE1 . . 4.070 3.996 3.616 4.139 0.069 7 0 "[ . 1 . 2]" 2
30 1 11 THR HB 1 12 LYS H . . 4.810 4.053 3.927 4.206 . 0 0 "[ . 1 . 2]" 2
31 1 11 THR H 1 13 TRP HD1 . . 5.240 5.311 5.245 5.376 0.136 5 0 "[ . 1 . 2]" 2
32 1 11 THR HA 1 14 LEU QB . . 4.300 2.603 2.346 2.947 . 0 0 "[ . 1 . 2]" 2
33 1 11 THR HA 1 14 LEU MD1 . . 3.970 2.872 2.600 3.436 . 0 0 "[ . 1 . 2]" 2
34 1 11 THR HB 1 14 LEU QB . . 4.430 3.647 3.291 3.983 . 0 0 "[ . 1 . 2]" 2
35 1 11 THR HB 1 14 LEU MD1 . . 4.920 4.413 4.122 4.917 . 0 0 "[ . 1 . 2]" 2
36 1 11 THR MG 1 14 LEU MD1 . . 4.650 3.145 2.756 3.747 . 0 0 "[ . 1 . 2]" 2
37 1 11 THR HB 1 51 ILE MD . . 3.670 2.912 2.588 3.689 0.019 7 0 "[ . 1 . 2]" 2
38 1 11 THR HB 1 51 ILE QG . . 5.290 2.633 2.118 3.353 . 0 0 "[ . 1 . 2]" 2
39 1 11 THR HB 1 51 ILE MG . . 4.300 3.164 2.367 4.044 . 0 0 "[ . 1 . 2]" 2
40 1 11 THR MG 1 51 ILE MD . . 3.630 2.365 2.084 3.634 0.004 7 0 "[ . 1 . 2]" 2
41 1 11 THR MG 1 51 ILE MG . . 4.390 2.853 2.299 3.436 . 0 0 "[ . 1 . 2]" 2
42 1 12 LYS H 1 13 TRP H . . 4.040 2.815 2.702 3.013 . 0 0 "[ . 1 . 2]" 2
43 1 12 LYS H 1 13 TRP HD1 . . 4.560 4.595 4.371 4.643 0.083 15 0 "[ . 1 . 2]" 2
44 1 12 LYS QB 1 13 TRP H . . 3.650 3.014 2.815 3.697 0.047 2 0 "[ . 1 . 2]" 2
45 1 12 LYS QG 1 13 TRP H . . 4.240 3.979 2.481 4.297 0.057 12 0 "[ . 1 . 2]" 2
46 1 12 LYS HA 1 15 THR MG . . 3.500 3.442 3.124 3.538 0.038 8 0 "[ . 1 . 2]" 2
47 1 13 TRP H 1 14 LEU H . . 4.310 2.434 2.325 2.537 . 0 0 "[ . 1 . 2]" 2
48 1 13 TRP HD1 1 14 LEU MD1 . . 5.210 4.930 4.008 5.229 0.019 19 0 "[ . 1 . 2]" 2
49 1 13 TRP HE1 1 14 LEU HG . . 5.500 3.772 3.358 4.033 . 0 0 "[ . 1 . 2]" 2
50 1 13 TRP HE1 1 14 LEU MD1 . . 4.500 3.938 3.241 4.299 . 0 0 "[ . 1 . 2]" 2
51 1 13 TRP HE1 1 14 LEU MD2 . . 5.170 4.605 3.973 5.068 . 0 0 "[ . 1 . 2]" 2
52 1 13 TRP HZ2 1 14 LEU MD1 . . 4.200 3.655 2.913 4.190 . 0 0 "[ . 1 . 2]" 2
53 1 13 TRP HZ2 1 14 LEU MD2 . . 4.610 3.393 2.984 3.705 . 0 0 "[ . 1 . 2]" 2
54 1 13 TRP HZ3 1 14 LEU MD2 . . 4.660 3.179 2.818 3.818 . 0 0 "[ . 1 . 2]" 2
55 1 13 TRP HA 1 15 THR H . . 4.510 4.174 4.027 4.318 . 0 0 "[ . 1 . 2]" 2
56 1 13 TRP HH2 1 54 PHE QD . . 4.390 2.907 2.295 3.881 . 0 0 "[ . 1 . 2]" 2
57 1 13 TRP HH2 1 54 PHE QE . . 4.310 2.381 2.222 2.826 . 0 0 "[ . 1 . 2]" 2
58 1 13 TRP HZ2 1 54 PHE QE . . 4.880 2.848 2.361 4.377 . 0 0 "[ . 1 . 2]" 2
59 1 13 TRP HE3 1 79 LEU QD . . 4.450 2.510 2.237 2.876 . 0 0 "[ . 1 . 2]" 2
60 1 13 TRP HZ3 1 79 LEU QD . . 4.690 2.572 2.159 3.241 . 0 0 "[ . 1 . 2]" 2
61 1 13 TRP HA 1 82 ASN HB2 . . 4.630 4.629 4.411 4.693 0.063 17 0 "[ . 1 . 2]" 2
62 1 13 TRP HA 1 82 ASN HB3 . . 4.290 3.602 3.168 4.062 . 0 0 "[ . 1 . 2]" 2
63 1 13 TRP HE3 1 82 ASN HB3 . . 4.860 4.471 3.535 4.905 0.045 15 0 "[ . 1 . 2]" 2
64 1 13 TRP HE3 1 83 GLY H . . 4.460 3.440 3.210 3.725 . 0 0 "[ . 1 . 2]" 2
65 1 13 TRP HE3 1 83 GLY QA . . 4.080 2.338 2.208 2.666 . 0 0 "[ . 1 . 2]" 2
66 1 14 LEU H 1 15 THR H . . 4.100 2.384 2.192 2.594 . 0 0 "[ . 1 . 2]" 2
67 1 14 LEU QB 1 15 THR H . . 4.410 3.170 3.091 3.237 . 0 0 "[ . 1 . 2]" 2
68 1 14 LEU QB 1 51 ILE MG . . 4.540 2.145 1.978 2.389 . 0 0 "[ . 1 . 2]" 2
69 1 14 LEU MD2 1 51 ILE MG . . 4.540 3.647 3.365 3.959 . 0 0 "[ . 1 . 2]" 2
70 1 14 LEU HA 1 52 ALA MB . . 4.200 3.527 3.295 3.925 . 0 0 "[ . 1 . 2]" 2
71 1 14 LEU QB 1 52 ALA MB . . 4.920 3.450 3.212 3.865 . 0 0 "[ . 1 . 2]" 2
72 1 14 LEU MD1 1 52 ALA MB . . 5.100 4.652 4.224 5.115 0.015 13 0 "[ . 1 . 2]" 2
73 1 14 LEU MD2 1 52 ALA MB . . 4.500 3.276 2.635 3.814 . 0 0 "[ . 1 . 2]" 2
74 1 14 LEU MD1 1 54 PHE H . . 4.840 4.173 3.760 4.506 . 0 0 "[ . 1 . 2]" 2
75 1 14 LEU MD1 1 54 PHE HA . . 4.660 4.612 4.358 4.689 0.029 5 0 "[ . 1 . 2]" 2
76 1 14 LEU MD1 1 54 PHE QB . . 4.660 3.131 2.859 3.436 . 0 0 "[ . 1 . 2]" 2
77 1 14 LEU MD1 1 54 PHE QD . . 4.200 3.216 2.616 4.074 . 0 0 "[ . 1 . 2]" 2
78 1 14 LEU MD2 1 54 PHE H . . 4.840 3.777 3.380 4.370 . 0 0 "[ . 1 . 2]" 2
79 1 14 LEU MD2 1 54 PHE HA . . 4.660 3.172 2.860 3.555 . 0 0 "[ . 1 . 2]" 2
80 1 14 LEU MD2 1 54 PHE QB . . 4.660 2.797 2.412 3.435 . 0 0 "[ . 1 . 2]" 2
81 1 14 LEU MD2 1 54 PHE QD . . 4.400 2.354 2.169 2.673 . 0 0 "[ . 1 . 2]" 2
82 1 14 LEU HG 1 57 LEU QD . . 5.440 4.808 4.306 5.458 0.018 7 0 "[ . 1 . 2]" 2
83 1 14 LEU MD2 1 57 LEU QD . . 3.440 2.484 2.241 2.993 . 0 0 "[ . 1 . 2]" 2
84 1 14 LEU HA 1 79 LEU QD . . 4.000 2.127 2.013 2.273 . 0 0 "[ . 1 . 2]" 2
85 1 14 LEU MD2 1 79 LEU QD . . 4.000 2.313 2.124 2.907 . 0 0 "[ . 1 . 2]" 2
86 1 15 THR MG 1 16 LEU H . . 3.880 3.276 3.167 3.368 . 0 0 "[ . 1 . 2]" 2
87 1 15 THR HB 1 49 ARG QD . . 5.430 3.987 2.894 4.760 . 0 0 "[ . 1 . 2]" 2
88 1 15 THR HB 1 49 ARG QG . . 5.500 3.129 2.362 4.084 . 0 0 "[ . 1 . 2]" 2
89 1 15 THR HB 1 49 ARG QB . . 3.750 2.372 2.080 2.786 . 0 0 "[ . 1 . 2]" 2
90 1 15 THR MG 1 49 ARG HA . . 4.640 4.680 4.646 4.730 0.090 15 0 "[ . 1 . 2]" 2
91 1 15 THR MG 1 49 ARG QD . . 4.390 4.022 1.944 4.417 0.027 8 0 "[ . 1 . 2]" 2
92 1 15 THR MG 1 49 ARG QG . . 4.510 3.391 2.322 4.226 . 0 0 "[ . 1 . 2]" 2
93 1 15 THR MG 1 49 ARG QB . . 2.960 2.632 2.448 2.878 . 0 0 "[ . 1 . 2]" 2
94 1 15 THR HA 1 50 VAL H . . 4.540 3.940 3.877 4.075 . 0 0 "[ . 1 . 2]" 2
95 1 15 THR HB 1 50 VAL H . . 5.440 3.640 3.379 3.991 . 0 0 "[ . 1 . 2]" 2
96 1 15 THR HA 1 51 ILE HA . . 3.850 2.227 2.103 2.351 . 0 0 "[ . 1 . 2]" 2
97 1 15 THR HA 1 51 ILE QG . . 5.500 3.767 3.665 3.996 . 0 0 "[ . 1 . 2]" 2
98 1 15 THR HA 1 51 ILE MD . . 5.290 5.194 4.517 5.327 0.037 15 0 "[ . 1 . 2]" 2
99 1 15 THR HA 1 51 ILE MG . . 4.460 3.874 3.624 4.122 . 0 0 "[ . 1 . 2]" 2
100 1 15 THR MG 1 51 ILE HA . . 3.330 2.601 2.469 2.734 . 0 0 "[ . 1 . 2]" 2
101 1 15 THR MG 1 51 ILE MD . . 3.490 3.372 2.677 3.504 0.014 17 0 "[ . 1 . 2]" 2
102 1 15 THR MG 1 51 ILE QG . . 3.580 2.160 2.074 2.239 . 0 0 "[ . 1 . 2]" 2
103 1 15 THR MG 1 51 ILE MG . . 4.010 3.282 3.030 3.677 . 0 0 "[ . 1 . 2]" 2
104 1 15 THR HA 1 52 ALA H . . 4.650 3.052 2.906 3.288 . 0 0 "[ . 1 . 2]" 2
105 1 16 LEU QB 1 17 GLU H . . 4.430 2.927 2.703 3.073 . 0 0 "[ . 1 . 2]" 2
106 1 16 LEU HA 1 37 ALA MB . . 5.000 5.040 5.016 5.064 0.064 4 0 "[ . 1 . 2]" 2
107 1 16 LEU QB 1 37 ALA MB . . 4.190 2.917 2.858 2.959 . 0 0 "[ . 1 . 2]" 2
108 1 16 LEU HB3 1 37 ALA MB . . 5.060 3.131 3.012 3.190 . 0 0 "[ . 1 . 2]" 2
109 1 16 LEU H 1 50 VAL MG2 . . 4.430 4.436 4.340 4.469 0.039 8 0 "[ . 1 . 2]" 2
110 1 16 LEU QB 1 50 VAL QG . . 4.180 4.042 3.887 4.173 . 0 0 "[ . 1 . 2]" 2
111 1 16 LEU QB 1 75 LEU QD . . 4.260 2.985 2.290 3.251 . 0 0 "[ . 1 . 2]" 2
112 1 16 LEU QB 1 75 LEU QB . . 4.500 4.075 3.533 4.544 0.044 17 0 "[ . 1 . 2]" 2
113 1 16 LEU MD1 1 75 LEU QB . . 4.910 2.295 2.114 3.038 . 0 0 "[ . 1 . 2]" 2
114 1 16 LEU MD1 1 75 LEU QD . . 3.160 2.460 2.209 2.797 . 0 0 "[ . 1 . 2]" 2
115 1 16 LEU MD2 1 75 LEU QB . . 5.500 3.041 2.416 3.958 . 0 0 "[ . 1 . 2]" 2
116 1 16 LEU MD2 1 75 LEU QD . . 3.240 2.539 2.207 2.897 . 0 0 "[ . 1 . 2]" 2
117 1 16 LEU MD1 1 78 GLN H . . 5.500 5.529 5.487 5.552 0.052 19 0 "[ . 1 . 2]" 2
118 1 16 LEU MD2 1 78 GLN H . . 5.290 5.004 4.368 5.298 0.008 3 0 "[ . 1 . 2]" 2
119 1 16 LEU MD2 1 78 GLN QG . . 5.030 4.098 2.992 5.072 0.042 18 0 "[ . 1 . 2]" 2
120 1 16 LEU MD2 1 78 GLN QB . . 3.480 3.224 2.492 3.497 0.017 6 0 "[ . 1 . 2]" 2
121 1 17 GLU QB 1 18 VAL H . . 4.370 3.172 2.652 3.622 . 0 0 "[ . 1 . 2]" 2
122 1 17 GLU QG 1 18 VAL H . . 4.570 3.132 2.344 4.047 . 0 0 "[ . 1 . 2]" 2
123 1 17 GLU QB 1 36 PHE QD . . 4.100 2.436 2.295 2.673 . 0 0 "[ . 1 . 2]" 2
124 1 17 GLU QB 1 37 ALA H . . 4.600 4.419 4.139 4.609 0.009 17 0 "[ . 1 . 2]" 2
125 1 17 GLU HA 1 49 ARG HA . . 3.600 2.361 2.217 2.542 . 0 0 "[ . 1 . 2]" 2
126 1 17 GLU HA 1 49 ARG QG . . 4.900 3.200 2.140 4.649 . 0 0 "[ . 1 . 2]" 2
127 1 17 GLU HA 1 49 ARG QB . . 4.210 3.532 2.368 4.195 . 0 0 "[ . 1 . 2]" 2
128 1 17 GLU QB 1 49 ARG HA . . 4.360 4.364 4.236 4.389 0.029 4 0 "[ . 1 . 2]" 2
129 1 17 GLU QB 1 49 ARG QG . . 5.500 4.205 2.982 5.518 0.018 10 0 "[ . 1 . 2]" 2
130 1 17 GLU HA 1 50 VAL H . . 4.150 3.987 3.792 4.100 . 0 0 "[ . 1 . 2]" 2
131 1 17 GLU HA 1 50 VAL QG . . 5.110 4.647 4.472 4.805 . 0 0 "[ . 1 . 2]" 2
132 1 18 VAL MG1 1 22 PHE QD . . 4.520 2.433 2.331 2.658 . 0 0 "[ . 1 . 2]" 2
133 1 18 VAL MG1 1 22 PHE QE . . 5.440 3.515 3.252 3.740 . 0 0 "[ . 1 . 2]" 2
134 1 18 VAL HB 1 23 GLN QE . . 5.340 3.254 2.768 5.160 . 0 0 "[ . 1 . 2]" 2
135 1 18 VAL MG1 1 23 GLN QE . . 4.720 2.754 2.350 4.565 . 0 0 "[ . 1 . 2]" 2
136 1 18 VAL MG1 1 23 GLN QG . . 4.840 2.345 2.121 4.100 . 0 0 "[ . 1 . 2]" 2
137 1 18 VAL QG 1 23 GLN QB . . 5.020 3.786 2.635 4.002 . 0 0 "[ . 1 . 2]" 2
138 1 18 VAL HA 1 37 ALA H . . 3.760 2.732 2.647 2.828 . 0 0 "[ . 1 . 2]" 2
139 1 18 VAL HA 1 37 ALA MB . . 2.940 2.434 2.297 2.619 . 0 0 "[ . 1 . 2]" 2
140 1 18 VAL QG 1 37 ALA H . . 4.410 3.938 3.866 4.019 . 0 0 "[ . 1 . 2]" 2
141 1 18 VAL QG 1 37 ALA HA . . 5.360 4.675 4.582 4.767 . 0 0 "[ . 1 . 2]" 2
142 1 18 VAL HB 1 39 PRO QD . . 4.510 4.511 4.471 4.532 0.022 4 0 "[ . 1 . 2]" 2
143 1 18 VAL QG 1 39 PRO QG . . 3.280 2.097 2.055 2.180 . 0 0 "[ . 1 . 2]" 2
144 1 18 VAL QG 1 39 PRO QD . . 3.380 1.964 1.943 1.994 . 0 0 "[ . 1 . 2]" 2
145 1 18 VAL HB 1 45 VAL QG . . 3.940 3.953 3.938 3.973 0.033 3 0 "[ . 1 . 2]" 2
146 1 18 VAL H 1 49 ARG HA . . 4.850 2.932 2.785 3.192 . 0 0 "[ . 1 . 2]" 2
147 1 18 VAL QG 1 49 ARG H . . 3.850 3.576 3.392 3.660 . 0 0 "[ . 1 . 2]" 2
148 1 18 VAL QG 1 49 ARG HA . . 3.970 2.549 2.099 2.924 . 0 0 "[ . 1 . 2]" 2
149 1 18 VAL QG 1 49 ARG HD2 . . 5.220 4.954 4.508 5.304 0.084 7 0 "[ . 1 . 2]" 2
150 1 18 VAL QG 1 49 ARG QD . . 5.440 4.533 3.998 5.009 . 0 0 "[ . 1 . 2]" 2
151 1 18 VAL H 1 50 VAL H . . 4.970 4.886 4.680 4.983 0.013 8 0 "[ . 1 . 2]" 2
152 1 19 CYS H 1 37 ALA H . . 4.610 3.321 3.235 3.422 . 0 0 "[ . 1 . 2]" 2
153 1 19 CYS QB 1 37 ALA H . . 4.790 3.988 3.858 4.153 . 0 0 "[ . 1 . 2]" 2
154 1 19 CYS QB 1 38 HIS HD2 . . 3.500 2.161 2.116 2.199 . 0 0 "[ . 1 . 2]" 2
155 1 21 GLU QB 1 26 THR H . . 4.950 3.539 3.338 3.716 . 0 0 "[ . 1 . 2]" 2
156 1 21 GLU QB 1 26 THR HA . . 5.240 4.755 4.510 5.013 . 0 0 "[ . 1 . 2]" 2
157 1 21 GLU QB 1 27 CYS QB . . 4.250 2.126 2.054 2.180 . 0 0 "[ . 1 . 2]" 2
158 1 22 PHE QD 1 23 GLN H . . 4.790 3.621 3.502 3.806 . 0 0 "[ . 1 . 2]" 2
159 1 22 PHE QD 1 23 GLN HA . . 4.850 3.913 3.729 4.189 . 0 0 "[ . 1 . 2]" 2
160 1 22 PHE HA 1 27 CYS QB . . 4.670 2.538 2.349 2.682 . 0 0 "[ . 1 . 2]" 2
161 1 22 PHE QB 1 27 CYS QB . . 5.310 2.687 2.503 2.864 . 0 0 "[ . 1 . 2]" 2
162 1 22 PHE QD 1 27 CYS QB . . 4.310 2.973 2.769 3.269 . 0 0 "[ . 1 . 2]" 2
163 1 22 PHE QB 1 38 HIS HE1 . . 5.500 4.437 4.264 4.644 . 0 0 "[ . 1 . 2]" 2
164 1 22 PHE QD 1 38 HIS HA . . 4.770 3.286 2.960 3.395 . 0 0 "[ . 1 . 2]" 2
165 1 22 PHE QD 1 38 HIS HE1 . . 5.500 4.843 4.702 5.227 . 0 0 "[ . 1 . 2]" 2
166 1 22 PHE QE 1 38 HIS HA . . 4.830 3.348 2.973 3.461 . 0 0 "[ . 1 . 2]" 2
167 1 22 PHE QD 1 39 PRO QD . . 4.490 3.001 2.781 3.154 . 0 0 "[ . 1 . 2]" 2
168 1 22 PHE QE 1 39 PRO QD . . 5.500 2.675 2.548 2.789 . 0 0 "[ . 1 . 2]" 2
169 1 22 PHE QE 1 39 PRO QG . . 5.000 2.893 2.677 3.114 . 0 0 "[ . 1 . 2]" 2
170 1 23 GLN H 1 24 ARG H . . 4.000 2.684 2.612 2.767 . 0 0 "[ . 1 . 2]" 2
171 1 24 ARG H 1 25 GLY H . . 3.740 2.442 2.135 2.640 . 0 0 "[ . 1 . 2]" 2
172 1 24 ARG QB 1 25 GLY H . . 3.690 3.253 2.998 3.541 . 0 0 "[ . 1 . 2]" 2
173 1 24 ARG H 1 26 THR H . . 4.710 3.839 3.372 4.183 . 0 0 "[ . 1 . 2]" 2
174 1 24 ARG QB 1 26 THR H . . 5.420 3.155 2.908 3.493 . 0 0 "[ . 1 . 2]" 2
175 1 24 ARG QB 1 26 THR MG . . 4.840 3.194 2.766 4.468 . 0 0 "[ . 1 . 2]" 2
176 1 25 GLY H 1 26 THR H . . 4.200 2.578 2.412 2.732 . 0 0 "[ . 1 . 2]" 2
177 1 27 CYS QB 1 38 HIS HE1 . . 4.770 4.047 3.906 4.332 . 0 0 "[ . 1 . 2]" 2
178 1 29 ARG HA 1 30 PRO QD . . 3.580 2.196 2.156 2.273 . 0 0 "[ . 1 . 2]" 2
179 1 29 ARG QB 1 30 PRO QD . . 3.900 2.343 2.081 3.447 . 0 0 "[ . 1 . 2]" 2
180 1 30 PRO HA 1 31 ASP H . . 2.880 2.329 2.264 2.391 . 0 0 "[ . 1 . 2]" 2
181 1 30 PRO QB 1 31 ASP H . . 3.110 2.838 2.746 2.936 . 0 0 "[ . 1 . 2]" 2
182 1 30 PRO HA 1 32 THR H . . 4.680 4.195 4.112 4.330 . 0 0 "[ . 1 . 2]" 2
183 1 30 PRO QG 1 32 THR H . . 3.610 3.483 3.295 3.615 0.005 4 0 "[ . 1 . 2]" 2
184 1 30 PRO QB 1 32 THR H . . 3.600 2.568 2.504 2.704 . 0 0 "[ . 1 . 2]" 2
185 1 30 PRO HA 1 33 GLU H . . 5.380 4.806 4.726 4.866 . 0 0 "[ . 1 . 2]" 2
186 1 30 PRO HA 1 33 GLU QB . . 5.500 5.234 4.845 5.468 . 0 0 "[ . 1 . 2]" 2
187 1 30 PRO QB 1 33 GLU H . . 4.310 3.614 3.444 3.724 . 0 0 "[ . 1 . 2]" 2
188 1 30 PRO QD 1 33 GLU QB . . 3.930 2.413 2.188 2.782 . 0 0 "[ . 1 . 2]" 2
189 1 30 PRO QD 1 33 GLU QG . . 4.480 3.649 3.031 4.437 . 0 0 "[ . 1 . 2]" 2
190 1 31 ASP H 1 32 THR H . . 3.490 2.821 2.758 2.928 . 0 0 "[ . 1 . 2]" 2
191 1 31 ASP QB 1 32 THR H . . 3.670 2.885 2.586 3.670 0.000 16 0 "[ . 1 . 2]" 2
192 1 31 ASP H 1 33 GLU H . . 5.030 4.419 4.321 4.492 . 0 0 "[ . 1 . 2]" 2
193 1 31 ASP HA 1 34 CYS H . . 5.000 3.493 3.138 3.662 . 0 0 "[ . 1 . 2]" 2
194 1 31 ASP H 1 38 HIS HE1 . . 5.010 4.982 4.801 5.029 0.019 20 0 "[ . 1 . 2]" 2
195 1 31 ASP HA 1 38 HIS HE1 . . 4.550 3.945 3.625 4.091 . 0 0 "[ . 1 . 2]" 2
196 1 31 ASP HA 1 38 HIS QB . . 4.520 3.461 3.119 4.100 . 0 0 "[ . 1 . 2]" 2
197 1 31 ASP QB 1 38 HIS HE1 . . 5.500 5.255 4.744 5.513 0.013 9 0 "[ . 1 . 2]" 2
198 1 31 ASP QB 1 38 HIS QB . . 4.220 2.392 2.220 4.246 0.026 9 0 "[ . 1 . 2]" 2
199 1 32 THR H 1 33 GLU H . . 3.720 2.779 2.655 2.867 . 0 0 "[ . 1 . 2]" 2
200 1 32 THR MG 1 33 GLU H . . 4.690 4.079 3.926 4.160 . 0 0 "[ . 1 . 2]" 2
201 1 32 THR HA 1 34 CYS H . . 4.780 4.703 3.844 4.822 0.042 8 0 "[ . 1 . 2]" 2
202 1 32 THR HB 1 34 CYS H . . 5.000 5.048 5.022 5.092 0.092 9 0 "[ . 1 . 2]" 2
203 1 32 THR H 1 72 PRO HB3 . . 4.670 4.424 3.437 4.717 0.047 13 0 "[ . 1 . 2]" 2
204 1 32 THR HA 1 72 PRO QB . . 4.110 2.175 2.016 2.462 . 0 0 "[ . 1 . 2]" 2
205 1 32 THR HA 1 72 PRO QG . . 4.070 2.644 2.210 3.294 . 0 0 "[ . 1 . 2]" 2
206 1 32 THR HB 1 72 PRO QB . . 4.780 4.467 4.036 4.704 . 0 0 "[ . 1 . 2]" 2
207 1 32 THR HB 1 72 PRO QG . . 5.500 5.298 4.993 5.508 0.008 9 0 "[ . 1 . 2]" 2
208 1 32 THR MG 1 72 PRO HA . . 4.440 3.986 3.191 4.401 . 0 0 "[ . 1 . 2]" 2
209 1 32 THR MG 1 72 PRO QB . . 3.600 2.519 2.197 2.782 . 0 0 "[ . 1 . 2]" 2
210 1 32 THR MG 1 72 PRO QG . . 4.630 3.961 3.716 4.251 . 0 0 "[ . 1 . 2]" 2
211 1 32 THR MG 1 73 PRO QD . . 4.390 3.175 2.268 3.611 . 0 0 "[ . 1 . 2]" 2
212 1 32 THR HA 1 74 HIS HE1 . . 3.870 3.390 2.738 3.883 0.013 19 0 "[ . 1 . 2]" 2
213 1 32 THR HB 1 74 HIS HE1 . . 5.500 5.430 5.001 5.517 0.017 5 0 "[ . 1 . 2]" 2
214 1 32 THR MG 1 74 HIS HE1 . . 5.170 4.376 4.136 4.568 . 0 0 "[ . 1 . 2]" 2
215 1 33 GLU H 1 34 CYS H . . 3.870 2.115 2.004 2.379 . 0 0 "[ . 1 . 2]" 2
216 1 33 GLU QB 1 34 CYS H . . 4.020 3.044 2.594 3.457 . 0 0 "[ . 1 . 2]" 2
217 1 34 CYS H 1 35 LYS H . . 4.860 4.618 4.480 4.678 . 0 0 "[ . 1 . 2]" 2
218 1 36 PHE QB 1 37 ALA H . . 3.740 2.123 2.100 2.163 . 0 0 "[ . 1 . 2]" 2
219 1 36 PHE QD 1 37 ALA H . . 4.420 3.579 3.389 3.784 . 0 0 "[ . 1 . 2]" 2
220 1 37 ALA MB 1 38 HIS H . . 4.120 2.798 2.736 2.878 . 0 0 "[ . 1 . 2]" 2
221 1 37 ALA MB 1 39 PRO HA . . 4.890 4.641 4.491 4.763 . 0 0 "[ . 1 . 2]" 2
222 1 37 ALA MB 1 39 PRO QD . . 4.450 2.649 2.378 2.929 . 0 0 "[ . 1 . 2]" 2
223 1 37 ALA MB 1 39 PRO QG . . 4.560 3.977 3.642 4.303 . 0 0 "[ . 1 . 2]" 2
224 1 37 ALA HA 1 69 LEU QD . . 3.920 3.324 3.059 3.625 . 0 0 "[ . 1 . 2]" 2
225 1 37 ALA MB 1 69 LEU QB . . 4.630 3.942 3.640 4.211 . 0 0 "[ . 1 . 2]" 2
226 1 37 ALA H 1 75 LEU QD . . 4.610 3.521 2.958 3.958 . 0 0 "[ . 1 . 2]" 2
227 1 37 ALA HA 1 75 LEU QD . . 3.880 3.300 2.818 3.743 . 0 0 "[ . 1 . 2]" 2
228 1 38 HIS HA 1 39 PRO QD . . 3.560 2.146 2.082 2.241 . 0 0 "[ . 1 . 2]" 2
229 1 38 HIS QB 1 39 PRO QD . . 5.180 3.812 3.749 3.873 . 0 0 "[ . 1 . 2]" 2
230 1 38 HIS H 1 75 LEU QD . . 5.440 4.909 4.377 5.330 . 0 0 "[ . 1 . 2]" 2
231 1 39 PRO HA 1 40 SER H . . 3.990 2.351 2.311 2.390 . 0 0 "[ . 1 . 2]" 2
232 1 39 PRO QB 1 40 SER H . . 3.470 2.500 2.455 2.533 . 0 0 "[ . 1 . 2]" 2
233 1 39 PRO HA 1 43 CYS QB . . 4.480 3.904 3.447 4.189 . 0 0 "[ . 1 . 2]" 2
234 1 39 PRO QB 1 43 CYS H . . 4.050 4.086 4.064 4.108 0.058 6 0 "[ . 1 . 2]" 2
235 1 39 PRO QB 1 43 CYS QB . . 3.640 2.192 2.119 2.309 . 0 0 "[ . 1 . 2]" 2
236 1 39 PRO QG 1 43 CYS QB . . 4.640 3.816 3.735 3.935 . 0 0 "[ . 1 . 2]" 2
237 1 39 PRO QB 1 45 VAL QG . . 3.240 2.108 2.033 2.166 . 0 0 "[ . 1 . 2]" 2
238 1 39 PRO QG 1 45 VAL HA . . 4.950 4.336 4.100 4.708 . 0 0 "[ . 1 . 2]" 2
239 1 39 PRO QG 1 45 VAL QG . . 3.250 2.088 2.030 2.168 . 0 0 "[ . 1 . 2]" 2
240 1 39 PRO QD 1 45 VAL QG . . 4.050 3.532 3.466 3.597 . 0 0 "[ . 1 . 2]" 2
241 1 39 PRO QB 1 50 VAL QG . . 3.950 2.104 1.990 2.274 . 0 0 "[ . 1 . 2]" 2
242 1 39 PRO QD 1 50 VAL QG . . 4.370 2.937 2.507 3.237 . 0 0 "[ . 1 . 2]" 2
243 1 39 PRO QG 1 50 VAL MG2 . . 4.120 2.290 2.155 2.532 . 0 0 "[ . 1 . 2]" 2
244 1 39 PRO HA 1 50 VAL QG . . 4.500 3.846 3.234 4.200 . 0 0 "[ . 1 . 2]" 2
245 1 40 SER H 1 41 LYS H . . 4.460 4.505 4.457 4.531 0.071 16 0 "[ . 1 . 2]" 2
246 1 40 SER QB 1 41 LYS H . . 2.850 2.420 2.278 2.908 0.058 8 0 "[ . 1 . 2]" 2
247 1 40 SER HA 1 42 SER H . . 4.940 4.265 4.131 4.376 . 0 0 "[ . 1 . 2]" 2
248 1 40 SER H 1 45 VAL QG . . 3.900 3.944 3.918 3.969 0.069 6 0 "[ . 1 . 2]" 2
249 1 41 LYS H 1 42 SER H . . 3.470 2.781 2.669 2.884 . 0 0 "[ . 1 . 2]" 2
250 1 41 LYS HA 1 42 SER H . . 3.400 3.439 3.421 3.463 0.063 3 0 "[ . 1 . 2]" 2
251 1 41 LYS QB 1 42 SER H . . 4.070 3.180 2.817 3.751 . 0 0 "[ . 1 . 2]" 2
252 1 41 LYS QG 1 42 SER H . . 4.310 3.750 2.577 4.317 0.007 1 0 "[ . 1 . 2]" 2
253 1 41 LYS H 1 43 CYS H . . 4.710 4.355 4.220 4.493 . 0 0 "[ . 1 . 2]" 2
254 1 41 LYS HA 1 43 CYS H . . 4.060 3.998 3.847 4.086 0.026 19 0 "[ . 1 . 2]" 2
255 1 42 SER H 1 43 CYS H . . 3.040 2.582 2.413 2.715 . 0 0 "[ . 1 . 2]" 2
256 1 42 SER QB 1 43 CYS H . . 3.550 3.203 3.073 3.593 0.043 16 0 "[ . 1 . 2]" 2
257 1 43 CYS HA 1 44 GLN H . . 3.190 2.300 2.201 2.417 . 0 0 "[ . 1 . 2]" 2
258 1 43 CYS QB 1 44 GLN H . . 3.960 2.714 2.445 3.067 . 0 0 "[ . 1 . 2]" 2
259 1 43 CYS H 1 45 VAL QG . . 4.030 3.617 3.334 3.942 . 0 0 "[ . 1 . 2]" 2
260 1 43 CYS QB 1 45 VAL QG . . 3.910 2.150 2.086 2.325 . 0 0 "[ . 1 . 2]" 2
261 1 43 CYS QB 1 50 VAL MG2 . . 5.110 3.372 3.152 3.655 . 0 0 "[ . 1 . 2]" 2
262 1 43 CYS QB 1 50 VAL MG1 . . 4.140 2.255 1.984 2.465 . 0 0 "[ . 1 . 2]" 2
263 1 44 GLN H 1 45 VAL H . . 4.410 3.555 3.422 3.680 . 0 0 "[ . 1 . 2]" 2
264 1 44 GLN HA 1 45 VAL H . . 2.870 2.583 2.394 2.799 . 0 0 "[ . 1 . 2]" 2
265 1 44 GLN QB 1 45 VAL H . . 4.300 3.967 3.929 4.078 . 0 0 "[ . 1 . 2]" 2
266 1 44 GLN H 1 50 VAL MG1 . . 5.210 3.065 2.583 3.591 . 0 0 "[ . 1 . 2]" 2
267 1 45 VAL HA 1 46 GLU H . . 3.130 2.193 2.161 2.235 . 0 0 "[ . 1 . 2]" 2
268 1 45 VAL HA 1 50 VAL HA . . 3.500 2.832 2.326 3.260 . 0 0 "[ . 1 . 2]" 2
269 1 45 VAL HA 1 50 VAL MG2 . . 4.640 2.574 2.241 3.292 . 0 0 "[ . 1 . 2]" 2
270 1 45 VAL QG 1 50 VAL HA . . 4.500 3.696 3.175 4.014 . 0 0 "[ . 1 . 2]" 2
271 1 46 GLU HA 1 47 ASN H . . 3.240 2.198 2.159 2.246 . 0 0 "[ . 1 . 2]" 2
272 1 46 GLU QB 1 47 ASN H . . 4.290 3.545 2.777 3.928 . 0 0 "[ . 1 . 2]" 2
273 1 46 GLU QG 1 47 ASN H . . 4.180 3.165 2.608 4.180 . 0 0 "[ . 1 . 2]" 2
274 1 46 GLU H 1 49 ARG H . . 4.170 2.956 2.748 3.050 . 0 0 "[ . 1 . 2]" 2
275 1 46 GLU HA 1 49 ARG H . . 5.090 4.570 4.476 4.676 . 0 0 "[ . 1 . 2]" 2
276 1 46 GLU QG 1 49 ARG H . . 5.500 4.870 3.953 5.526 0.026 3 0 "[ . 1 . 2]" 2
277 1 46 GLU H 1 49 ARG HA . . 5.000 4.807 4.662 4.916 . 0 0 "[ . 1 . 2]" 2
278 1 46 GLU H 1 50 VAL HA . . 4.460 3.502 3.284 3.725 . 0 0 "[ . 1 . 2]" 2
279 1 47 ASN H 1 48 GLY H . . 3.870 3.097 3.028 3.206 . 0 0 "[ . 1 . 2]" 2
280 1 47 ASN QB 1 48 GLY H . . 4.370 3.992 3.926 4.126 . 0 0 "[ . 1 . 2]" 2
281 1 48 GLY H 1 49 ARG H . . 3.230 2.608 2.429 2.668 . 0 0 "[ . 1 . 2]" 2
282 1 48 GLY HA3 1 49 ARG H . . 4.580 3.463 3.431 3.506 . 0 0 "[ . 1 . 2]" 2
283 1 49 ARG H 1 50 VAL H . . 4.620 4.462 4.441 4.492 . 0 0 "[ . 1 . 2]" 2
284 1 49 ARG HA 1 50 VAL H . . 3.450 2.368 2.306 2.482 . 0 0 "[ . 1 . 2]" 2
285 1 49 ARG QB 1 50 VAL H . . 3.380 2.384 2.246 2.533 . 0 0 "[ . 1 . 2]" 2
286 1 50 VAL H 1 51 ILE H . . 5.250 4.333 4.296 4.382 . 0 0 "[ . 1 . 2]" 2
287 1 50 VAL MG1 1 68 TYR HA . . 4.670 3.126 2.996 3.322 . 0 0 "[ . 1 . 2]" 2
288 1 50 VAL MG2 1 69 LEU H . . 4.720 4.814 4.786 4.841 0.121 19 0 "[ . 1 . 2]" 2
289 1 51 ILE QG 1 52 ALA H . . 5.340 4.375 4.161 4.482 . 0 0 "[ . 1 . 2]" 2
290 1 51 ILE MG 1 52 ALA H . . 4.060 2.735 2.627 2.851 . 0 0 "[ . 1 . 2]" 2
291 1 51 ILE H 1 68 TYR HD1 . . 4.650 3.846 3.652 4.070 . 0 0 "[ . 1 . 2]" 2
292 1 51 ILE HB 1 68 TYR HA . . 4.760 4.141 3.986 4.416 . 0 0 "[ . 1 . 2]" 2
293 1 51 ILE HB 1 68 TYR QD . . 4.010 2.365 2.226 2.700 . 0 0 "[ . 1 . 2]" 2
294 1 51 ILE HB 1 68 TYR QE . . 3.810 2.966 2.552 3.355 . 0 0 "[ . 1 . 2]" 2
295 1 51 ILE MD 1 68 TYR QD . . 4.150 3.783 3.584 4.002 . 0 0 "[ . 1 . 2]" 2
296 1 51 ILE MD 1 68 TYR QE . . 3.580 2.835 2.471 3.592 0.012 14 0 "[ . 1 . 2]" 2
297 1 51 ILE QG 1 68 TYR QD . . 5.300 4.300 4.080 4.578 . 0 0 "[ . 1 . 2]" 2
298 1 51 ILE QG 1 68 TYR QE . . 4.400 4.211 3.559 4.412 0.012 13 0 "[ . 1 . 2]" 2
299 1 51 ILE MG 1 68 TYR HA . . 4.910 4.840 4.436 4.936 0.026 3 0 "[ . 1 . 2]" 2
300 1 51 ILE MG 1 68 TYR QD . . 4.090 3.343 2.842 3.739 . 0 0 "[ . 1 . 2]" 2
301 1 51 ILE MG 1 68 TYR QE . . 3.970 3.243 2.481 3.842 . 0 0 "[ . 1 . 2]" 2
302 1 52 ALA MB 1 53 CYS H . . 3.790 2.677 2.640 2.749 . 0 0 "[ . 1 . 2]" 2
303 1 52 ALA HA 1 57 LEU QD . . 4.520 4.202 3.880 4.459 . 0 0 "[ . 1 . 2]" 2
304 1 52 ALA MB 1 57 LEU HG . . 4.400 3.297 2.831 4.177 . 0 0 "[ . 1 . 2]" 2
305 1 52 ALA HA 1 69 LEU H . . 4.010 2.462 2.359 2.609 . 0 0 "[ . 1 . 2]" 2
306 1 52 ALA HA 1 69 LEU HA . . 5.310 4.385 4.300 4.478 . 0 0 "[ . 1 . 2]" 2
307 1 52 ALA HA 1 69 LEU QB . . 5.050 2.296 2.241 2.364 . 0 0 "[ . 1 . 2]" 2
308 1 52 ALA HA 1 69 LEU QD . . 4.210 3.596 3.486 3.715 . 0 0 "[ . 1 . 2]" 2
309 1 52 ALA MB 1 70 HIS HA . . 4.690 4.255 4.105 4.446 . 0 0 "[ . 1 . 2]" 2
310 1 52 ALA MB 1 71 PRO QD . . 4.320 2.520 2.355 2.693 . 0 0 "[ . 1 . 2]" 2
311 1 52 ALA MB 1 71 PRO QG . . 3.170 2.759 2.392 2.943 . 0 0 "[ . 1 . 2]" 2
312 1 52 ALA MB 1 79 LEU HB2 . . 4.660 4.411 4.067 4.604 . 0 0 "[ . 1 . 2]" 2
313 1 52 ALA MB 1 79 LEU HG . . 5.500 2.963 2.747 3.107 . 0 0 "[ . 1 . 2]" 2
314 1 53 CYS HA 1 55 ASP H . . 4.610 3.867 3.639 4.013 . 0 0 "[ . 1 . 2]" 2
315 1 53 CYS QB 1 55 ASP H . . 4.720 4.372 4.179 4.470 . 0 0 "[ . 1 . 2]" 2
316 1 53 CYS H 1 57 LEU QD . . 4.690 3.814 3.314 4.163 . 0 0 "[ . 1 . 2]" 2
317 1 53 CYS HA 1 57 LEU H . . 5.500 5.167 5.067 5.386 . 0 0 "[ . 1 . 2]" 2
318 1 53 CYS H 1 68 TYR HA . . 5.260 5.076 4.985 5.158 . 0 0 "[ . 1 . 2]" 2
319 1 53 CYS H 1 68 TYR QB . . 4.460 2.862 2.643 2.990 . 0 0 "[ . 1 . 2]" 2
320 1 53 CYS H 1 68 TYR QD . . 5.000 4.833 4.471 5.005 0.005 2 0 "[ . 1 . 2]" 2
321 1 53 CYS HA 1 68 TYR HA . . 5.500 5.349 5.119 5.503 0.003 13 0 "[ . 1 . 2]" 2
322 1 53 CYS HA 1 68 TYR QB . . 3.780 2.568 2.383 2.686 . 0 0 "[ . 1 . 2]" 2
323 1 53 CYS HA 1 68 TYR QD . . 3.880 2.933 2.411 3.286 . 0 0 "[ . 1 . 2]" 2
324 1 53 CYS HA 1 68 TYR QE . . 5.240 4.743 4.087 5.148 . 0 0 "[ . 1 . 2]" 2
325 1 53 CYS QB 1 68 TYR QB . . 4.150 2.173 2.080 2.254 . 0 0 "[ . 1 . 2]" 2
326 1 53 CYS QB 1 68 TYR QD . . 5.180 3.650 3.241 3.870 . 0 0 "[ . 1 . 2]" 2
327 1 53 CYS H 1 69 LEU H . . 4.780 3.556 3.480 3.640 . 0 0 "[ . 1 . 2]" 2
328 1 53 CYS H 1 70 HIS HA . . 4.570 3.624 3.498 3.698 . 0 0 "[ . 1 . 2]" 2
329 1 53 CYS H 1 70 HIS HD2 . . 4.130 3.331 3.206 3.600 . 0 0 "[ . 1 . 2]" 2
330 1 53 CYS HA 1 70 HIS HD2 . . 4.950 4.757 4.680 4.864 . 0 0 "[ . 1 . 2]" 2
331 1 53 CYS H 1 71 PRO QG . . 5.260 4.856 4.404 5.109 . 0 0 "[ . 1 . 2]" 2
332 1 54 PHE H 1 55 ASP H . . 4.270 2.784 2.677 2.912 . 0 0 "[ . 1 . 2]" 2
333 1 54 PHE QB 1 55 ASP H . . 3.490 2.571 2.376 2.705 . 0 0 "[ . 1 . 2]" 2
334 1 54 PHE QD 1 55 ASP H . . 3.760 3.483 3.124 3.774 0.014 20 0 "[ . 1 . 2]" 2
335 1 54 PHE QD 1 55 ASP HA . . 4.510 3.226 2.910 3.669 . 0 0 "[ . 1 . 2]" 2
336 1 54 PHE QD 1 56 SER H . . 5.500 5.440 5.331 5.540 0.040 15 0 "[ . 1 . 2]" 2
337 1 54 PHE HA 1 57 LEU H . . 3.940 3.396 3.074 3.554 . 0 0 "[ . 1 . 2]" 2
338 1 54 PHE HA 1 57 LEU QB . . 4.350 2.444 2.248 2.992 . 0 0 "[ . 1 . 2]" 2
339 1 54 PHE HA 1 57 LEU HG . . 4.290 3.787 2.391 4.409 0.119 10 0 "[ . 1 . 2]" 2
340 1 54 PHE HA 1 57 LEU QD . . 3.450 2.228 2.133 2.470 . 0 0 "[ . 1 . 2]" 2
341 1 54 PHE QD 1 57 LEU H . . 5.500 5.357 5.140 5.514 0.014 13 0 "[ . 1 . 2]" 2
342 1 54 PHE QD 1 57 LEU QD . . 4.260 3.901 2.352 4.287 0.027 16 0 "[ . 1 . 2]" 2
343 1 54 PHE HZ 1 58 LYS QE . . 4.080 3.049 2.200 4.093 0.013 15 0 "[ . 1 . 2]" 2
344 1 54 PHE QD 1 58 LYS QE . . 4.900 3.794 2.800 4.901 0.001 7 0 "[ . 1 . 2]" 2
345 1 54 PHE QE 1 58 LYS QE . . 4.010 2.609 2.235 3.375 . 0 0 "[ . 1 . 2]" 2
346 1 54 PHE QE 1 58 LYS QG . . 5.110 3.590 2.351 5.004 . 0 0 "[ . 1 . 2]" 2
347 1 54 PHE H 1 68 TYR QB . . 5.120 4.356 4.130 4.508 . 0 0 "[ . 1 . 2]" 2
348 1 54 PHE H 1 68 TYR QD . . 4.570 4.214 3.650 4.583 0.013 19 0 "[ . 1 . 2]" 2
349 1 55 ASP H 1 56 SER H . . 4.090 2.738 2.596 2.813 . 0 0 "[ . 1 . 2]" 2
350 1 55 ASP QB 1 56 SER H . . 4.220 2.790 2.643 3.012 . 0 0 "[ . 1 . 2]" 2
351 1 55 ASP H 1 57 LEU H . . 5.300 4.143 4.030 4.211 . 0 0 "[ . 1 . 2]" 2
352 1 55 ASP HA 1 57 LEU H . . 4.940 4.471 4.302 4.753 . 0 0 "[ . 1 . 2]" 2
353 1 55 ASP QB 1 57 LEU H . . 5.340 4.847 4.760 4.947 . 0 0 "[ . 1 . 2]" 2
354 1 55 ASP H 1 58 LYS HB2 . . 5.500 5.355 5.057 5.524 0.024 13 0 "[ . 1 . 2]" 2
355 1 55 ASP HA 1 58 LYS H . . 4.290 3.470 3.115 3.904 . 0 0 "[ . 1 . 2]" 2
356 1 55 ASP HA 1 58 LYS QB . . 3.930 2.804 2.324 3.199 . 0 0 "[ . 1 . 2]" 2
357 1 55 ASP QB 1 61 CYS HA . . 4.090 2.068 2.018 2.156 . 0 0 "[ . 1 . 2]" 2
358 1 55 ASP QB 1 61 CYS H . . 4.530 4.159 4.001 4.281 . 0 0 "[ . 1 . 2]" 2
359 1 55 ASP QB 1 61 CYS QB . . 5.280 3.803 2.862 3.938 . 0 0 "[ . 1 . 2]" 2
360 1 55 ASP HA 1 62 SER H . . 4.910 4.822 4.555 5.020 0.110 7 0 "[ . 1 . 2]" 2
361 1 56 SER H 1 57 LEU H . . 3.850 2.624 2.506 2.700 . 0 0 "[ . 1 . 2]" 2
362 1 56 SER H 1 58 LYS H . . 4.800 4.046 3.877 4.188 . 0 0 "[ . 1 . 2]" 2
363 1 56 SER HA 1 59 GLY H . . 4.150 3.378 3.214 3.565 . 0 0 "[ . 1 . 2]" 2
364 1 56 SER HA 1 60 ARG H . . 4.370 3.243 3.104 3.529 . 0 0 "[ . 1 . 2]" 2
365 1 56 SER H 1 61 CYS QB . . 4.590 4.036 3.123 4.521 . 0 0 "[ . 1 . 2]" 2
366 1 56 SER HA 1 61 CYS H . . 3.620 3.197 2.746 3.622 0.002 16 0 "[ . 1 . 2]" 2
367 1 56 SER HA 1 61 CYS HA . . 3.920 3.574 3.226 3.976 0.056 7 0 "[ . 1 . 2]" 2
368 1 56 SER HA 1 61 CYS QB . . 4.370 3.101 2.152 3.560 . 0 0 "[ . 1 . 2]" 2
369 1 56 SER QB 1 61 CYS QB . . 4.590 2.785 2.344 3.431 . 0 0 "[ . 1 . 2]" 2
370 1 56 SER H 1 70 HIS HD2 . . 5.500 5.134 4.825 5.439 . 0 0 "[ . 1 . 2]" 2
371 1 56 SER QB 1 70 HIS HD2 . . 4.990 3.179 2.866 3.502 . 0 0 "[ . 1 . 2]" 2
372 1 56 SER QB 1 70 HIS HA . . 4.380 3.208 2.862 3.672 . 0 0 "[ . 1 . 2]" 2
373 1 56 SER QB 1 70 HIS HE1 . . 5.080 3.466 3.100 3.993 . 0 0 "[ . 1 . 2]" 2
374 1 57 LEU H 1 58 LYS H . . 3.710 2.714 2.664 2.762 . 0 0 "[ . 1 . 2]" 2
375 1 57 LEU HB2 1 58 LYS H . . 3.810 2.939 2.812 3.174 . 0 0 "[ . 1 . 2]" 2
376 1 57 LEU QD 1 58 LYS H . . 4.840 4.212 4.002 4.322 . 0 0 "[ . 1 . 2]" 2
377 1 57 LEU QD 1 71 PRO HD2 . . 3.870 3.181 2.722 3.570 . 0 0 "[ . 1 . 2]" 2
378 1 57 LEU QD 1 75 LEU QB . . 5.230 4.866 4.527 5.233 0.003 4 0 "[ . 1 . 2]" 2
379 1 57 LEU HA 1 76 LYS QE . . 3.630 2.739 2.142 3.643 0.013 14 0 "[ . 1 . 2]" 2
380 1 57 LEU QD 1 76 LYS H . . 4.840 4.628 4.293 4.859 0.019 10 0 "[ . 1 . 2]" 2
381 1 57 LEU QD 1 76 LYS HA . . 3.360 2.563 2.154 2.913 . 0 0 "[ . 1 . 2]" 2
382 1 57 LEU QD 1 76 LYS QB . . 4.730 3.100 2.623 3.477 . 0 0 "[ . 1 . 2]" 2
383 1 57 LEU QD 1 76 LYS QE . . 4.120 2.963 2.164 4.023 . 0 0 "[ . 1 . 2]" 2
384 1 57 LEU QD 1 76 LYS QG . . 3.310 2.144 1.993 2.617 . 0 0 "[ . 1 . 2]" 2
385 1 57 LEU QB 1 79 LEU HG . . 4.490 4.508 4.493 4.524 0.034 16 0 "[ . 1 . 2]" 2
386 1 57 LEU QB 1 79 LEU QD . . 4.090 3.467 3.106 3.908 . 0 0 "[ . 1 . 2]" 2
387 1 57 LEU QD 1 79 LEU QB . . 4.230 2.357 2.050 2.922 . 0 0 "[ . 1 . 2]" 2
388 1 57 LEU QD 1 79 LEU HG . . 3.810 2.022 1.940 2.121 . 0 0 "[ . 1 . 2]" 2
389 1 57 LEU QD 1 80 GLU H . . 5.440 3.989 3.526 4.698 . 0 0 "[ . 1 . 2]" 2
390 1 57 LEU QD 1 80 GLU QG . . 5.440 3.818 2.680 5.451 0.011 7 0 "[ . 1 . 2]" 2
391 1 58 LYS H 1 59 GLY H . . 3.470 2.562 2.351 2.627 . 0 0 "[ . 1 . 2]" 2
392 1 58 LYS QB 1 59 GLY H . . 4.090 3.473 3.261 3.691 . 0 0 "[ . 1 . 2]" 2
393 1 58 LYS H 1 60 ARG H . . 4.740 3.859 3.689 4.170 . 0 0 "[ . 1 . 2]" 2
394 1 59 GLY H 1 60 ARG H . . 3.390 2.684 2.561 2.794 . 0 0 "[ . 1 . 2]" 2
395 1 59 GLY QA 1 60 ARG H . . 3.550 2.974 2.906 3.009 . 0 0 "[ . 1 . 2]" 2
396 1 59 GLY QA 1 61 CYS H . . 4.830 4.828 3.957 4.901 0.071 4 0 "[ . 1 . 2]" 2
397 1 60 ARG QB 1 61 CYS H . . 4.000 4.009 3.969 4.027 0.027 7 0 "[ . 1 . 2]" 2
398 1 60 ARG QD 1 61 CYS H . . 3.960 3.492 3.193 3.985 0.025 7 0 "[ . 1 . 2]" 2
399 1 60 ARG QG 1 61 CYS H . . 3.750 3.802 3.782 3.853 0.103 7 0 "[ . 1 . 2]" 2
400 1 61 CYS H 1 62 SER H . . 4.660 4.629 4.461 4.679 0.019 8 0 "[ . 1 . 2]" 2
401 1 61 CYS HA 1 62 SER H . . 3.070 2.210 2.076 2.283 . 0 0 "[ . 1 . 2]" 2
402 1 61 CYS QB 1 62 SER H . . 4.290 3.720 3.529 3.818 . 0 0 "[ . 1 . 2]" 2
403 1 61 CYS HA 1 70 HIS HE1 . . 5.490 4.903 4.698 5.493 0.003 7 0 "[ . 1 . 2]" 2
404 1 61 CYS QB 1 70 HIS HE1 . . 4.030 2.574 2.447 2.853 . 0 0 "[ . 1 . 2]" 2
405 1 62 SER H 1 63 ARG H . . 3.870 2.345 2.020 2.762 . 0 0 "[ . 1 . 2]" 2
406 1 62 SER QB 1 63 ARG H . . 4.630 3.881 3.724 4.088 . 0 0 "[ . 1 . 2]" 2
407 1 63 ARG H 1 64 GLU H . . 4.960 4.553 4.245 4.696 . 0 0 "[ . 1 . 2]" 2
408 1 63 ARG HA 1 64 GLU H . . 3.720 2.212 2.091 2.538 . 0 0 "[ . 1 . 2]" 2
409 1 63 ARG QB 1 64 GLU H . . 4.190 3.203 2.075 3.854 . 0 0 "[ . 1 . 2]" 2
410 1 63 ARG QB 1 65 ASN H . . 4.700 2.987 2.082 3.860 . 0 0 "[ . 1 . 2]" 2
411 1 63 ARG HA 1 66 CYS QB . . 4.860 4.887 4.848 4.934 0.074 10 0 "[ . 1 . 2]" 2
412 1 63 ARG QB 1 66 CYS QB . . 4.230 2.313 2.061 2.632 . 0 0 "[ . 1 . 2]" 2
413 1 64 GLU H 1 65 ASN H . . 4.780 2.594 1.874 2.958 . 0 0 "[ . 1 . 2]" 2
414 1 64 GLU HA 1 65 ASN H . . 3.710 3.465 3.108 3.542 . 0 0 "[ . 1 . 2]" 2
415 1 64 GLU QB 1 65 ASN H . . 3.800 3.036 2.514 3.877 0.077 20 0 "[ . 1 . 2]" 2
416 1 64 GLU QG 1 65 ASN H . . 4.200 3.589 2.372 4.236 0.036 19 0 "[ . 1 . 2]" 2
417 1 65 ASN H 1 66 CYS H . . 4.000 3.408 2.548 4.041 0.041 9 0 "[ . 1 . 2]" 2
418 1 65 ASN HA 1 66 CYS H . . 3.100 2.350 2.201 2.794 . 0 0 "[ . 1 . 2]" 2
419 1 65 ASN QB 1 66 CYS H . . 4.200 4.040 3.771 4.117 . 0 0 "[ . 1 . 2]" 2
420 1 66 CYS H 1 67 LYS H . . 4.660 4.461 4.319 4.609 . 0 0 "[ . 1 . 2]" 2
421 1 66 CYS HA 1 67 LYS H . . 3.270 2.090 2.001 2.227 . 0 0 "[ . 1 . 2]" 2
422 1 66 CYS QB 1 67 LYS H . . 3.960 3.588 2.488 3.901 . 0 0 "[ . 1 . 2]" 2
423 1 67 LYS H 1 68 TYR H . . 4.530 2.234 1.925 2.782 . 0 0 "[ . 1 . 2]" 2
424 1 67 LYS QG 1 68 TYR H . . 4.560 3.539 2.953 4.580 0.020 16 0 "[ . 1 . 2]" 2
425 1 67 LYS QB 1 68 TYR H . . 4.330 3.932 3.263 4.045 . 0 0 "[ . 1 . 2]" 2
426 1 67 LYS QE 1 68 TYR QE . . 3.710 3.061 2.439 3.718 0.008 10 0 "[ . 1 . 2]" 2
427 1 68 TYR H 1 69 LEU H . . 4.950 4.583 4.512 4.621 . 0 0 "[ . 1 . 2]" 2
428 1 68 TYR HA 1 69 LEU H . . 4.000 2.452 2.393 2.499 . 0 0 "[ . 1 . 2]" 2
429 1 68 TYR QB 1 69 LEU H . . 3.740 2.447 2.338 2.529 . 0 0 "[ . 1 . 2]" 2
430 1 68 TYR QD 1 69 LEU H . . 4.430 3.749 3.521 3.960 . 0 0 "[ . 1 . 2]" 2
431 1 69 LEU H 1 70 HIS H . . 5.220 4.613 4.594 4.634 . 0 0 "[ . 1 . 2]" 2
432 1 69 LEU HA 1 70 HIS H . . 3.440 2.193 2.171 2.231 . 0 0 "[ . 1 . 2]" 2
433 1 69 LEU QB 1 70 HIS H . . 4.690 3.748 3.724 3.778 . 0 0 "[ . 1 . 2]" 2
434 1 69 LEU QD 1 70 HIS H . . 3.680 2.359 2.255 2.466 . 0 0 "[ . 1 . 2]" 2
435 1 69 LEU QD 1 71 PRO HA . . 4.040 3.223 2.967 3.396 . 0 0 "[ . 1 . 2]" 2
436 1 69 LEU QD 1 71 PRO QD . . 4.120 3.593 3.387 3.849 . 0 0 "[ . 1 . 2]" 2
437 1 70 HIS HA 1 71 PRO QD . . 3.620 2.110 2.016 2.142 . 0 0 "[ . 1 . 2]" 2
438 1 70 HIS QB 1 71 PRO QD . . 4.900 3.556 3.516 3.619 . 0 0 "[ . 1 . 2]" 2
439 1 70 HIS HD2 1 71 PRO QD . . 4.770 4.108 3.960 4.318 . 0 0 "[ . 1 . 2]" 2
440 1 71 PRO HA 1 72 PRO QD . . 3.640 2.135 2.027 2.239 . 0 0 "[ . 1 . 2]" 2
441 1 71 PRO HA 1 72 PRO HG3 . . 4.950 4.603 4.516 4.713 . 0 0 "[ . 1 . 2]" 2
442 1 71 PRO HA 1 75 LEU QB . . 4.510 3.715 3.217 4.053 . 0 0 "[ . 1 . 2]" 2
443 1 71 PRO HA 1 75 LEU QD . . 4.310 3.619 3.171 3.964 . 0 0 "[ . 1 . 2]" 2
444 1 72 PRO HA 1 73 PRO QG . . 5.070 4.033 4.002 4.064 . 0 0 "[ . 1 . 2]" 2
445 1 72 PRO HA 1 73 PRO QD . . 3.160 2.126 2.093 2.163 . 0 0 "[ . 1 . 2]" 2
446 1 72 PRO QB 1 73 PRO QD . . 4.440 2.342 2.261 2.435 . 0 0 "[ . 1 . 2]" 2
447 1 72 PRO QB 1 74 HIS HE1 . . 4.660 3.395 2.984 3.806 . 0 0 "[ . 1 . 2]" 2
448 1 72 PRO QG 1 74 HIS HE1 . . 4.080 2.629 2.484 2.842 . 0 0 "[ . 1 . 2]" 2
449 1 72 PRO QD 1 75 LEU QB . . 4.480 2.181 2.077 2.306 . 0 0 "[ . 1 . 2]" 2
450 1 72 PRO QD 1 75 LEU QD . . 3.980 2.201 2.094 2.642 . 0 0 "[ . 1 . 2]" 2
451 1 72 PRO QD 1 75 LEU H . . 5.170 3.716 3.522 3.855 . 0 0 "[ . 1 . 2]" 2
452 1 72 PRO QG 1 75 LEU H . . 4.000 2.494 2.363 2.611 . 0 0 "[ . 1 . 2]" 2
453 1 72 PRO QG 1 75 LEU QD . . 5.000 2.792 2.312 3.306 . 0 0 "[ . 1 . 2]" 2
454 1 73 PRO QD 1 75 LEU H . . 5.330 4.860 4.687 5.065 . 0 0 "[ . 1 . 2]" 2
455 1 73 PRO HA 1 76 LYS HA . . 5.430 5.226 5.061 5.344 . 0 0 "[ . 1 . 2]" 2
456 1 73 PRO HA 1 76 LYS QB . . 3.740 2.334 2.152 2.646 . 0 0 "[ . 1 . 2]" 2
457 1 73 PRO HA 1 76 LYS QD . . 3.540 2.795 2.352 3.162 . 0 0 "[ . 1 . 2]" 2
458 1 73 PRO HA 1 76 LYS QE . . 4.440 4.049 3.670 4.492 0.052 8 0 "[ . 1 . 2]" 2
459 1 73 PRO QB 1 76 LYS QD . . 4.490 4.245 3.845 4.505 0.015 4 0 "[ . 1 . 2]" 2
460 1 74 HIS HD2 1 75 LEU QD . . 4.400 2.803 2.338 3.952 . 0 0 "[ . 1 . 2]" 2
461 1 74 HIS HE1 1 75 LEU QD . . 4.600 4.070 3.064 4.601 0.001 17 0 "[ . 1 . 2]" 2
462 1 74 HIS QB 1 75 LEU H . . 4.540 3.542 3.383 3.732 . 0 0 "[ . 1 . 2]" 2
463 1 74 HIS HA 1 76 LYS H . . 4.420 4.405 4.191 4.450 0.030 10 0 "[ . 1 . 2]" 2
464 1 74 HIS HA 1 77 THR H . . 3.960 3.579 3.372 3.784 . 0 0 "[ . 1 . 2]" 2
465 1 74 HIS HA 1 77 THR HB . . 3.940 3.154 2.884 3.818 . 0 0 "[ . 1 . 2]" 2
466 1 74 HIS HA 1 77 THR MG . . 5.100 4.436 4.232 4.864 . 0 0 "[ . 1 . 2]" 2
467 1 74 HIS QB 1 77 THR H . . 5.500 5.069 4.873 5.305 . 0 0 "[ . 1 . 2]" 2
468 1 74 HIS QB 1 77 THR HB . . 4.820 4.555 4.292 4.859 0.039 2 0 "[ . 1 . 2]" 2
469 1 75 LEU H 1 76 LYS H . . 3.640 2.515 2.330 2.709 . 0 0 "[ . 1 . 2]" 2
470 1 75 LEU H 1 77 THR H . . 4.430 4.146 3.995 4.271 . 0 0 "[ . 1 . 2]" 2
471 1 75 LEU HA 1 78 GLN QG . . 4.500 3.640 2.142 4.516 0.016 7 0 "[ . 1 . 2]" 2
472 1 75 LEU HA 1 78 GLN QB . . 3.730 2.499 2.263 3.192 . 0 0 "[ . 1 . 2]" 2
473 1 75 LEU QD 1 78 GLN H . . 4.520 4.394 4.106 4.531 0.011 9 0 "[ . 1 . 2]" 2
474 1 75 LEU QD 1 78 GLN QG . . 4.310 3.453 2.650 4.314 0.004 8 0 "[ . 1 . 2]" 2
475 1 75 LEU QD 1 78 GLN QB . . 3.590 3.028 2.389 3.477 . 0 0 "[ . 1 . 2]" 2
476 1 76 LYS H 1 77 THR H . . 3.670 2.722 2.643 2.793 . 0 0 "[ . 1 . 2]" 2
477 1 76 LYS QB 1 77 THR H . . 3.710 2.605 2.439 2.812 . 0 0 "[ . 1 . 2]" 2
478 1 76 LYS HA 1 78 GLN H . . 4.790 4.520 4.352 4.625 . 0 0 "[ . 1 . 2]" 2
479 1 76 LYS HA 1 79 LEU H . . 4.560 3.422 3.285 3.573 . 0 0 "[ . 1 . 2]" 2
480 1 76 LYS HA 1 79 LEU HA . . 5.500 5.330 5.094 5.527 0.027 1 0 "[ . 1 . 2]" 2
481 1 76 LYS HA 1 79 LEU QB . . 4.110 2.580 2.371 2.788 . 0 0 "[ . 1 . 2]" 2
482 1 76 LYS HA 1 79 LEU QD . . 4.510 4.158 4.011 4.380 . 0 0 "[ . 1 . 2]" 2
483 1 76 LYS HA 1 80 GLU H . . 4.490 4.093 3.940 4.253 . 0 0 "[ . 1 . 2]" 2
484 1 77 THR H 1 78 GLN H . . 3.590 2.774 2.669 2.910 . 0 0 "[ . 1 . 2]" 2
485 1 77 THR MG 1 78 GLN H . . 3.570 3.570 3.477 3.589 0.019 8 0 "[ . 1 . 2]" 2
486 1 77 THR HA 1 80 GLU H . . 3.780 3.389 3.329 3.476 . 0 0 "[ . 1 . 2]" 2
487 1 77 THR HA 1 80 GLU QB . . 3.910 2.806 2.473 3.928 0.018 4 0 "[ . 1 . 2]" 2
488 1 77 THR HA 1 80 GLU QG . . 4.710 3.693 2.070 4.720 0.010 7 0 "[ . 1 . 2]" 2
489 1 77 THR MG 1 80 GLU H . . 4.700 4.726 4.705 4.757 0.057 2 0 "[ . 1 . 2]" 2
490 1 77 THR HB 1 81 ILE MD . . 5.320 4.139 4.054 4.323 . 0 0 "[ . 1 . 2]" 2
491 1 77 THR MG 1 81 ILE QG . . 4.350 2.968 2.817 3.143 . 0 0 "[ . 1 . 2]" 2
492 1 77 THR MG 1 81 ILE MD . . 3.010 2.234 2.143 2.295 . 0 0 "[ . 1 . 2]" 2
493 1 77 THR MG 1 81 ILE MG . . 4.780 4.730 4.591 4.789 0.009 17 0 "[ . 1 . 2]" 2
494 1 78 GLN H 1 79 LEU H . . 3.550 2.692 2.569 2.743 . 0 0 "[ . 1 . 2]" 2
495 1 78 GLN QB 1 79 LEU H . . 3.720 2.714 2.565 2.796 . 0 0 "[ . 1 . 2]" 2
496 1 78 GLN H 1 80 GLU H . . 4.610 4.317 4.167 4.459 . 0 0 "[ . 1 . 2]" 2
497 1 78 GLN HA 1 81 ILE HB . . 3.660 2.605 2.472 2.764 . 0 0 "[ . 1 . 2]" 2
498 1 78 GLN HA 1 81 ILE MD . . 3.540 2.573 2.420 2.839 . 0 0 "[ . 1 . 2]" 2
499 1 78 GLN HA 1 81 ILE MG . . 4.190 3.922 3.816 4.068 . 0 0 "[ . 1 . 2]" 2
500 1 78 GLN QG 1 81 ILE HB . . 5.500 4.567 3.755 5.509 0.009 11 0 "[ . 1 . 2]" 2
501 1 78 GLN QG 1 81 ILE MD . . 5.330 4.138 3.335 4.796 . 0 0 "[ . 1 . 2]" 2
502 1 78 GLN QB 1 81 ILE MD . . 4.840 4.241 3.922 4.627 . 0 0 "[ . 1 . 2]" 2
503 1 78 GLN HA 1 82 ASN H . . 4.250 4.035 3.807 4.253 0.003 4 0 "[ . 1 . 2]" 2
504 1 79 LEU QB 1 80 GLU H . . 4.000 2.506 2.416 2.587 . 0 0 "[ . 1 . 2]" 2
505 1 79 LEU QD 1 80 GLU H . . 4.080 3.456 3.302 3.648 . 0 0 "[ . 1 . 2]" 2
506 1 79 LEU HA 1 82 ASN H . . 3.970 3.481 3.300 3.679 . 0 0 "[ . 1 . 2]" 2
507 1 79 LEU HA 1 82 ASN QB . . 3.880 2.601 2.410 2.840 . 0 0 "[ . 1 . 2]" 2
508 1 79 LEU QD 1 82 ASN QB . . 4.890 2.975 2.683 3.235 . 0 0 "[ . 1 . 2]" 2
509 1 80 GLU QB 1 81 ILE H . . 4.090 2.794 2.532 3.717 . 0 0 "[ . 1 . 2]" 2
510 1 80 GLU QG 1 81 ILE H . . 4.840 4.053 2.609 4.472 . 0 0 "[ . 1 . 2]" 2
511 1 80 GLU HA 1 83 GLY H . . 4.690 3.392 2.994 3.750 . 0 0 "[ . 1 . 2]" 2
512 1 80 GLU HA 1 84 ARG H . . 4.370 3.833 3.540 4.099 . 0 0 "[ . 1 . 2]" 2
513 1 81 ILE H 1 82 ASN H . . 3.490 2.733 2.659 2.786 . 0 0 "[ . 1 . 2]" 2
514 1 81 ILE HB 1 82 ASN H . . 3.430 2.696 2.591 2.803 . 0 0 "[ . 1 . 2]" 2
515 1 81 ILE QG 1 82 ASN H . . 4.270 4.250 4.197 4.281 0.011 1 0 "[ . 1 . 2]" 2
516 1 81 ILE MG 1 82 ASN H . . 3.950 3.239 3.176 3.313 . 0 0 "[ . 1 . 2]" 2
517 1 81 ILE MG 1 82 ASN HA . . 3.820 3.434 3.375 3.512 . 0 0 "[ . 1 . 2]" 2
518 1 81 ILE HA 1 84 ARG H . . 4.160 3.645 3.407 3.864 . 0 0 "[ . 1 . 2]" 2
519 1 81 ILE HA 1 84 ARG QB . . 4.030 2.945 2.450 3.506 . 0 0 "[ . 1 . 2]" 2
520 1 81 ILE MG 1 84 ARG H . . 5.270 5.076 4.828 5.283 0.013 11 0 "[ . 1 . 2]" 2
521 1 82 ASN H 1 83 GLY H . . 3.860 2.735 2.618 2.924 . 0 0 "[ . 1 . 2]" 2
522 1 82 ASN QB 1 83 GLY H . . 3.900 2.653 2.500 2.899 . 0 0 "[ . 1 . 2]" 2
523 1 82 ASN H 1 84 ARG H . . 4.800 4.493 4.346 4.652 . 0 0 "[ . 1 . 2]" 2
524 1 82 ASN HA 1 84 ARG H . . 5.010 4.866 4.586 5.054 0.044 17 0 "[ . 1 . 2]" 2
525 1 83 GLY H 1 84 ARG H . . 3.760 2.861 2.593 3.056 . 0 0 "[ . 1 . 2]" 2
526 1 83 GLY H 1 85 ASN H . . 4.480 4.248 4.054 4.467 . 0 0 "[ . 1 . 2]" 2
527 1 83 GLY QA 1 86 ASN QB . . 4.900 3.052 2.710 3.761 . 0 0 "[ . 1 . 2]" 2
528 1 83 GLY QA 1 86 ASN H . . 4.190 3.595 3.302 3.886 . 0 0 "[ . 1 . 2]" 2
529 1 84 ARG H 1 85 ASN H . . 3.440 2.843 2.741 2.983 . 0 0 "[ . 1 . 2]" 2
530 1 84 ARG HA 1 85 ASN H . . 3.560 3.559 3.468 3.579 0.019 7 0 "[ . 1 . 2]" 2
531 1 84 ARG QB 1 85 ASN H . . 3.760 2.744 2.524 3.095 . 0 0 "[ . 1 . 2]" 2
532 1 84 ARG QG 1 85 ASN H . . 4.380 4.297 3.939 4.428 0.048 16 0 "[ . 1 . 2]" 2
533 1 84 ARG HA 1 86 ASN H . . 4.680 4.258 3.758 4.684 0.004 19 0 "[ . 1 . 2]" 2
534 1 84 ARG QB 1 86 ASN H . . 5.050 4.797 4.552 5.016 . 0 0 "[ . 1 . 2]" 2
535 1 84 ARG HA 1 87 LEU H . . 3.950 3.288 2.774 3.551 . 0 0 "[ . 1 . 2]" 2
536 1 84 ARG HA 1 87 LEU QB . . 5.500 2.900 2.034 4.716 . 0 0 "[ . 1 . 2]" 2
537 1 84 ARG HA 1 87 LEU QD . . 4.820 2.393 1.976 3.046 . 0 0 "[ . 1 . 2]" 2
538 1 84 ARG QB 1 87 LEU H . . 4.840 4.824 4.347 4.930 0.090 18 0 "[ . 1 . 2]" 2
539 1 84 ARG QG 1 87 LEU QD . . 3.770 3.452 2.410 3.839 0.069 14 0 "[ . 1 . 2]" 2
540 1 85 ASN H 1 86 ASN H . . 3.450 2.793 2.510 2.938 . 0 0 "[ . 1 . 2]" 2
541 1 85 ASN QB 1 86 ASN H . . 3.520 2.815 2.565 3.582 0.062 8 0 "[ . 1 . 2]" 2
542 1 85 ASN H 1 87 LEU H . . 4.400 4.236 3.980 4.444 0.044 8 0 "[ . 1 . 2]" 2
543 1 85 ASN HA 1 88 ILE MD . . 3.520 2.513 2.322 2.756 . 0 0 "[ . 1 . 2]" 2
544 1 85 ASN HA 1 88 ILE QG . . 3.750 3.768 3.627 3.816 0.066 14 0 "[ . 1 . 2]" 2
545 1 85 ASN HA 1 88 ILE HB . . 3.500 2.887 2.223 3.568 0.068 15 0 "[ . 1 . 2]" 2
546 1 85 ASN HA 1 88 ILE MG . . 5.140 4.098 2.839 4.770 . 0 0 "[ . 1 . 2]" 2
547 1 85 ASN QB 1 88 ILE MD . . 4.640 4.120 3.790 4.387 . 0 0 "[ . 1 . 2]" 2
548 1 86 ASN H 1 87 LEU H . . 3.290 2.672 2.426 2.929 . 0 0 "[ . 1 . 2]" 2
549 1 86 ASN QB 1 87 LEU H . . 3.560 2.912 2.666 3.439 . 0 0 "[ . 1 . 2]" 2
550 1 87 LEU H 1 88 ILE H . . 4.180 2.607 2.375 2.843 . 0 0 "[ . 1 . 2]" 2
551 1 87 LEU HA 1 88 ILE H . . 4.260 3.519 3.199 3.571 . 0 0 "[ . 1 . 2]" 2
552 1 87 LEU QB 1 88 ILE H . . 4.100 2.844 2.544 4.045 . 0 0 "[ . 1 . 2]" 2
553 1 87 LEU QD 1 88 ILE H . . 4.200 3.983 2.902 4.212 0.012 16 0 "[ . 1 . 2]" 2
554 1 88 ILE HA 1 89 GLN H . . 4.850 3.499 3.396 3.584 . 0 0 "[ . 1 . 2]" 2
555 1 88 ILE HB 1 89 GLN H . . 4.630 3.043 2.615 4.060 . 0 0 "[ . 1 . 2]" 2
556 1 88 ILE MG 1 89 GLN H . . 3.750 3.539 2.808 3.768 0.018 2 0 "[ . 1 . 2]" 2
557 1 89 GLN HA 1 90 GLN H . . 2.750 2.567 2.202 2.863 0.113 18 0 "[ . 1 . 2]" 2
558 1 91 LYS HA 1 92 ASN H . . 3.770 3.463 3.398 3.530 . 0 0 "[ . 1 . 2]" 2
559 1 91 LYS QB 1 92 ASN H . . 3.510 3.123 2.883 3.573 0.063 6 0 "[ . 1 . 2]" 2
560 1 91 LYS QG 1 92 ASN H . . 4.140 3.791 2.430 4.193 0.053 7 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 77
_Distance_constraint_stats_list.Viol_count 337
_Distance_constraint_stats_list.Viol_total 193.139
_Distance_constraint_stats_list.Viol_max 0.119
_Distance_constraint_stats_list.Viol_rms 0.0167
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0063
_Distance_constraint_stats_list.Viol_average_violations_only 0.0287
_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 9 ARG 1.234 0.099 12 0 "[ . 1 . 2]"
1 11 THR 0.145 0.027 1 0 "[ . 1 . 2]"
1 13 TRP 0.789 0.094 14 0 "[ . 1 . 2]"
1 14 LEU 0.712 0.070 12 0 "[ . 1 . 2]"
1 44 GLN 0.083 0.032 18 0 "[ . 1 . 2]"
1 46 GLU 0.080 0.025 3 0 "[ . 1 . 2]"
1 51 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 52 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 54 PHE 1.024 0.119 10 0 "[ . 1 . 2]"
1 55 ASP 0.402 0.104 10 0 "[ . 1 . 2]"
1 63 ARG 0.409 0.081 16 0 "[ . 1 . 2]"
1 67 LYS 0.195 0.046 4 0 "[ . 1 . 2]"
1 68 TYR 1.039 0.076 20 0 "[ . 1 . 2]"
1 84 ARG 0.420 0.037 20 0 "[ . 1 . 2]"
1 87 LEU 3.125 0.118 13 0 "[ . 1 . 2]"
2 5 C 0.163 0.032 18 0 "[ . 1 . 2]"
2 6 G 1.149 0.081 16 0 "[ . 1 . 2]"
2 7 C 2.428 0.119 10 0 "[ . 1 . 2]"
2 8 U 2.147 0.099 12 0 "[ . 1 . 2]"
2 9 U 2.304 0.118 13 0 "[ . 1 . 2]"
2 10 U 1.466 0.115 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 9 ARG QD 2 8 U H2' . . 4.200 2.660 2.131 3.387 . 0 0 "[ . 1 . 2]" 3
2 1 9 ARG QD 2 8 U H3' . . 5.500 2.941 2.095 3.390 . 0 0 "[ . 1 . 2]" 3
3 1 9 ARG QD 2 8 U H4' . . 5.500 5.340 4.669 5.549 0.049 16 0 "[ . 1 . 2]" 3
4 1 9 ARG QD 2 8 U H1' . . 4.700 4.480 4.198 4.752 0.052 14 0 "[ . 1 . 2]" 3
5 1 9 ARG QD 2 8 U H5 . . 4.000 3.291 2.912 4.015 0.015 4 0 "[ . 1 . 2]" 3
6 1 9 ARG QD 2 8 U H6 . . 4.200 3.081 2.804 3.281 . 0 0 "[ . 1 . 2]" 3
7 1 9 ARG QG 2 8 U H1' . . 5.000 4.906 4.550 5.099 0.099 12 0 "[ . 1 . 2]" 3
8 1 9 ARG QG 2 8 U H5 . . 5.500 4.988 3.151 5.536 0.036 8 0 "[ . 1 . 2]" 3
9 1 9 ARG QG 2 8 U H6 . . 5.000 4.637 3.498 5.024 0.024 13 0 "[ . 1 . 2]" 3
10 1 9 ARG HE 2 8 U H2' . . 4.000 3.852 2.824 4.056 0.056 9 0 "[ . 1 . 2]" 3
11 1 9 ARG HE 2 8 U H3' . . 4.500 3.246 1.920 4.510 0.010 9 0 "[ . 1 . 2]" 3
12 1 9 ARG QB 2 8 U H5 . . 5.000 4.702 4.108 5.068 0.068 17 0 "[ . 1 . 2]" 3
13 1 9 ARG QB 2 8 U H1' . . 5.000 4.277 3.723 4.976 . 0 0 "[ . 1 . 2]" 3
14 1 11 THR MG 2 8 U H5 . . 5.000 4.885 4.552 5.027 0.027 1 0 "[ . 1 . 2]" 3
15 1 11 THR MG 2 7 C H5 . . 5.000 4.502 3.837 4.990 . 0 0 "[ . 1 . 2]" 3
16 1 13 TRP HE1 2 8 U O2' . . 2.600 2.189 1.918 2.694 0.094 14 0 "[ . 1 . 2]" 3
17 1 13 TRP NE1 2 8 U O2' . . 3.500 3.058 2.870 3.431 . 0 0 "[ . 1 . 2]" 3
18 1 13 TRP HE1 2 8 U H1' . . 3.500 2.414 2.211 2.636 . 0 0 "[ . 1 . 2]" 3
19 1 13 TRP HH2 2 9 U H1' . . 4.500 3.163 2.475 4.508 0.008 14 0 "[ . 1 . 2]" 3
20 1 13 TRP HH2 2 8 U H1' . . 4.500 4.518 4.437 4.558 0.058 19 0 "[ . 1 . 2]" 3
21 1 13 TRP HZ2 2 9 U H6 . . 5.000 3.924 3.498 4.505 . 0 0 "[ . 1 . 2]" 3
22 1 13 TRP HZ2 2 9 U H5 . . 5.500 4.848 3.825 5.524 0.024 15 0 "[ . 1 . 2]" 3
23 1 13 TRP HZ2 2 8 U H1' . . 4.500 2.356 2.195 2.524 . 0 0 "[ . 1 . 2]" 3
24 1 13 TRP HZ2 2 9 U H1' . . 4.500 3.702 3.130 4.454 . 0 0 "[ . 1 . 2]" 3
25 1 13 TRP HH2 2 9 U H6 . . 5.000 4.306 3.018 5.046 0.046 8 0 "[ . 1 . 2]" 3
26 1 14 LEU MD1 2 8 U H6 . . 4.200 3.524 3.316 3.729 . 0 0 "[ . 1 . 2]" 3
27 1 14 LEU MD1 2 8 U H1' . . 4.200 2.467 2.277 2.703 . 0 0 "[ . 1 . 2]" 3
28 1 14 LEU MD1 2 8 U H5 . . 4.200 4.136 3.633 4.234 0.034 11 0 "[ . 1 . 2]" 3
29 1 14 LEU MD1 2 7 C H5 . . 4.200 3.236 2.737 3.714 . 0 0 "[ . 1 . 2]" 3
30 1 14 LEU MD1 2 7 C H2' . . 5.000 4.464 4.016 4.821 . 0 0 "[ . 1 . 2]" 3
31 1 14 LEU MD2 2 8 U H1' . . 5.500 3.586 2.833 4.191 . 0 0 "[ . 1 . 2]" 3
32 1 14 LEU MD2 2 7 C H2' . . 5.000 4.991 4.704 5.070 0.070 12 0 "[ . 1 . 2]" 3
33 1 51 ILE MG 2 7 C H5 . . 5.000 3.687 3.445 3.876 . 0 0 "[ . 1 . 2]" 3
34 1 54 PHE HD1 2 7 C H1' . . 5.000 4.425 3.903 5.119 0.119 10 0 "[ . 1 . 2]" 3
35 1 54 PHE HD1 2 7 C H2' . . 4.500 2.932 2.642 3.129 . 0 0 "[ . 1 . 2]" 3
36 1 54 PHE HB2 2 7 C H1' . . 5.000 4.520 3.659 5.027 0.027 16 0 "[ . 1 . 2]" 3
37 1 54 PHE HB2 2 7 C H2' . . 4.000 3.043 2.720 3.282 . 0 0 "[ . 1 . 2]" 3
38 1 54 PHE HB2 2 7 C H3' . . 5.000 4.978 4.855 5.034 0.034 15 0 "[ . 1 . 2]" 3
39 1 55 ASP H 2 7 C O2 . . 2.500 2.390 2.002 2.604 0.104 10 0 "[ . 1 . 2]" 3
40 1 52 ALA O 2 7 C N4 . . 3.100 2.878 2.814 2.952 . 0 0 "[ . 1 . 2]" 3
41 1 54 PHE H 2 7 C N3 . . 2.100 2.004 1.922 2.100 0.000 18 0 "[ . 1 . 2]" 3
42 1 54 PHE N 2 7 C N3 . . 3.100 3.009 2.934 3.112 0.012 18 0 "[ . 1 . 2]" 3
43 1 63 ARG QG 2 6 G H1' . . 5.000 4.874 4.131 5.081 0.081 16 0 "[ . 1 . 2]" 3
44 1 67 LYS QE 2 6 G H8 . . 3.500 2.773 2.102 3.523 0.023 1 0 "[ . 1 . 2]" 3
45 1 67 LYS QE 2 6 G H2' . . 4.200 3.784 2.641 4.246 0.046 4 0 "[ . 1 . 2]" 3
46 1 68 TYR HE1 2 6 G H8 . . 5.500 5.222 4.682 5.546 0.046 9 0 "[ . 1 . 2]" 3
47 1 68 TYR HE2 2 6 G H8 . . 3.500 2.739 2.154 3.528 0.028 6 0 "[ . 1 . 2]" 3
48 1 68 TYR HE2 2 6 G H2' . . 3.500 2.868 2.248 3.533 0.033 6 0 "[ . 1 . 2]" 3
49 1 68 TYR HE2 2 7 C H1' . . 5.500 5.082 4.436 5.516 0.016 19 0 "[ . 1 . 2]" 3
50 1 68 TYR HE2 2 7 C H6 . . 5.000 4.251 3.799 4.619 . 0 0 "[ . 1 . 2]" 3
51 1 68 TYR QD 2 7 C H1' . . 5.500 5.499 5.157 5.576 0.076 20 0 "[ . 1 . 2]" 3
52 1 68 TYR QE 2 6 G H1' . . 5.000 4.875 4.162 5.047 0.047 19 0 "[ . 1 . 2]" 3
53 1 68 TYR QE 2 6 G H2' . . 5.000 2.847 2.244 3.482 . 0 0 "[ . 1 . 2]" 3
54 1 68 TYR QE 2 7 C H5 . . 5.000 3.796 3.198 4.444 . 0 0 "[ . 1 . 2]" 3
55 1 44 GLN QB 2 5 C H5 . . 5.000 4.214 2.301 5.032 0.032 18 0 "[ . 1 . 2]" 3
56 1 46 GLU QB 2 5 C H5 . . 5.000 4.303 2.441 5.025 0.025 3 0 "[ . 1 . 2]" 3
57 1 87 LEU MD1 2 9 U H6 . . 4.200 3.427 2.822 4.068 . 0 0 "[ . 1 . 2]" 3
58 1 87 LEU MD1 2 10 U H6 . . 4.200 3.175 2.046 4.001 . 0 0 "[ . 1 . 2]" 3
59 1 87 LEU MD1 2 9 U H5 . . 4.200 3.822 2.813 4.278 0.078 3 0 "[ . 1 . 2]" 3
60 1 87 LEU MD1 2 10 U H5 . . 4.200 3.517 2.196 4.266 0.066 4 0 "[ . 1 . 2]" 3
61 1 87 LEU MD1 2 9 U H1' . . 4.200 4.008 3.329 4.276 0.076 5 0 "[ . 1 . 2]" 3
62 1 87 LEU MD1 2 9 U H2' . . 3.500 2.042 1.897 2.189 . 0 0 "[ . 1 . 2]" 3
63 1 87 LEU MD1 2 9 U H3' . . 3.500 3.235 2.617 3.618 0.118 13 0 "[ . 1 . 2]" 3
64 1 87 LEU MD1 2 10 U H3' . . 5.000 3.835 2.297 5.036 0.036 12 0 "[ . 1 . 2]" 3
65 1 87 LEU MD1 2 10 U H5' . . 5.000 4.844 3.870 5.115 0.115 16 0 "[ . 1 . 2]" 3
66 1 87 LEU MD2 2 9 U H6 . . 5.000 3.586 2.813 4.265 . 0 0 "[ . 1 . 2]" 3
67 1 87 LEU MD2 2 9 U H5 . . 4.000 3.781 2.760 4.071 0.071 2 0 "[ . 1 . 2]" 3
68 1 87 LEU MD2 2 10 U H5 . . 4.000 3.089 2.054 4.041 0.041 11 0 "[ . 1 . 2]" 3
69 1 87 LEU MD2 2 9 U H1' . . 4.200 3.851 2.983 4.302 0.102 3 0 "[ . 1 . 2]" 3
70 1 87 LEU MD2 2 9 U H2' . . 3.000 2.354 2.131 2.656 . 0 0 "[ . 1 . 2]" 3
71 1 87 LEU MD2 2 9 U H3' . . 4.200 3.766 2.706 4.246 0.046 16 0 "[ . 1 . 2]" 3
72 1 87 LEU MD2 2 10 U H3' . . 5.000 4.278 2.089 5.053 0.053 8 0 "[ . 1 . 2]" 3
73 1 84 ARG QD 2 10 U H5 . . 4.500 3.538 2.171 4.536 0.036 11 0 "[ . 1 . 2]" 3
74 1 84 ARG QD 2 10 U H3' . . 5.500 5.093 4.239 5.528 0.028 14 0 "[ . 1 . 2]" 3
75 1 84 ARG HA 2 10 U H5 . . 5.000 3.522 2.578 4.828 . 0 0 "[ . 1 . 2]" 3
76 1 84 ARG QB 2 10 U H5 . . 5.000 4.262 2.882 5.037 0.037 20 0 "[ . 1 . 2]" 3
77 1 84 ARG QG 2 10 U H5 . . 5.000 4.056 2.647 5.026 0.026 9 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 28
_Distance_constraint_stats_list.Viol_count 559
_Distance_constraint_stats_list.Viol_total 1853.849
_Distance_constraint_stats_list.Viol_max 0.409
_Distance_constraint_stats_list.Viol_rms 0.0818
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1655
_Distance_constraint_stats_list.Viol_average_violations_only 0.1658
_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 11 THR 10.394 0.409 6 0 "[ . 1 . 2]"
1 14 LEU 3.157 0.139 19 0 "[ . 1 . 2]"
1 15 THR 10.394 0.409 6 0 "[ . 1 . 2]"
1 16 LEU 13.870 0.310 1 0 "[ . 1 . 2]"
1 17 GLU 5.642 0.230 17 0 "[ . 1 . 2]"
1 18 VAL 3.285 0.196 4 0 "[ . 1 . 2]"
1 19 CYS 9.244 0.318 7 0 "[ . 1 . 2]"
1 37 ALA 14.886 0.318 7 0 "[ . 1 . 2]"
1 46 GLU 4.697 0.206 3 0 "[ . 1 . 2]"
1 48 GLY 3.285 0.196 4 0 "[ . 1 . 2]"
1 49 ARG 4.697 0.206 3 0 "[ . 1 . 2]"
1 50 VAL 13.870 0.310 1 0 "[ . 1 . 2]"
1 51 ILE 9.033 0.308 4 0 "[ . 1 . 2]"
1 52 ALA 3.157 0.139 19 0 "[ . 1 . 2]"
1 53 CYS 11.562 0.337 5 0 "[ . 1 . 2]"
1 57 LEU 4.985 0.337 5 0 "[ . 1 . 2]"
1 69 LEU 15.610 0.308 4 0 "[ . 1 . 2]"
1 75 LEU 5.142 0.313 2 0 "[ . 1 . 2]"
1 76 LYS 7.372 0.309 19 0 "[ . 1 . 2]"
1 77 THR 9.293 0.332 4 0 "[ . 1 . 2]"
1 79 LEU 5.142 0.313 2 0 "[ . 1 . 2]"
1 80 GLU 7.372 0.309 19 0 "[ . 1 . 2]"
1 81 ILE 9.293 0.332 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 11 THR O 1 15 THR H . . 1.800 2.177 2.149 2.209 0.409 6 0 "[ . 1 . 2]" 4
2 1 11 THR O 1 15 THR N . . 2.800 2.943 2.890 2.986 0.186 15 0 "[ . 1 . 2]" 4
3 1 16 LEU H 1 50 VAL O . . 1.800 2.004 1.921 2.101 0.301 16 0 "[ . 1 . 2]" 4
4 1 16 LEU N 1 50 VAL O . . 2.800 2.963 2.896 3.032 0.232 7 0 "[ . 1 . 2]" 4
5 1 18 VAL H 1 48 GLY O . . 1.800 1.880 1.821 1.986 0.186 3 0 "[ . 1 . 2]" 4
6 1 18 VAL N 1 48 GLY O . . 2.800 2.884 2.826 2.996 0.196 4 0 "[ . 1 . 2]" 4
7 1 19 CYS H 1 37 ALA O . . 1.800 2.036 1.954 2.118 0.318 7 0 "[ . 1 . 2]" 4
8 1 19 CYS N 1 37 ALA O . . 2.800 3.027 2.952 3.102 0.302 7 0 "[ . 1 . 2]" 4
9 1 17 GLU O 1 37 ALA H . . 1.800 1.937 1.888 2.019 0.219 17 0 "[ . 1 . 2]" 4
10 1 17 GLU O 1 37 ALA N . . 2.800 2.945 2.895 3.030 0.230 17 0 "[ . 1 . 2]" 4
11 1 46 GLU O 1 49 ARG H . . 1.800 1.943 1.902 2.006 0.206 3 0 "[ . 1 . 2]" 4
12 1 46 GLU O 1 49 ARG N . . 2.800 2.892 2.848 2.940 0.140 18 0 "[ . 1 . 2]" 4
13 1 16 LEU O 1 50 VAL H . . 1.800 2.000 1.866 2.110 0.310 1 0 "[ . 1 . 2]" 4
14 1 16 LEU O 1 50 VAL N . . 2.800 2.927 2.837 3.015 0.215 8 0 "[ . 1 . 2]" 4
15 1 14 LEU O 1 52 ALA H . . 1.800 1.883 1.823 1.939 0.139 19 0 "[ . 1 . 2]" 4
16 1 14 LEU O 1 52 ALA N . . 2.800 2.875 2.818 2.931 0.131 1 0 "[ . 1 . 2]" 4
17 1 53 CYS H 1 69 LEU O . . 1.800 1.971 1.886 2.104 0.304 13 0 "[ . 1 . 2]" 4
18 1 53 CYS N 1 69 LEU O . . 2.800 2.958 2.875 3.080 0.280 13 0 "[ . 1 . 2]" 4
19 1 53 CYS O 1 57 LEU H . . 1.800 1.943 1.832 2.137 0.337 5 0 "[ . 1 . 2]" 4
20 1 53 CYS O 1 57 LEU N . . 2.800 2.906 2.809 3.046 0.246 5 0 "[ . 1 . 2]" 4
21 1 51 ILE O 1 69 LEU H . . 1.800 2.029 1.934 2.108 0.308 4 0 "[ . 1 . 2]" 4
22 1 51 ILE O 1 69 LEU N . . 2.800 3.023 2.925 3.101 0.301 4 0 "[ . 1 . 2]" 4
23 1 75 LEU O 1 79 LEU H . . 1.800 1.954 1.829 2.113 0.313 2 0 "[ . 1 . 2]" 4
24 1 75 LEU O 1 79 LEU N . . 2.800 2.902 2.797 3.092 0.292 2 0 "[ . 1 . 2]" 4
25 1 76 LYS O 1 80 GLU H . . 1.800 1.995 1.885 2.109 0.309 19 0 "[ . 1 . 2]" 4
26 1 76 LYS O 1 80 GLU N . . 2.800 2.973 2.842 3.091 0.291 10 0 "[ . 1 . 2]" 4
27 1 77 THR O 1 81 ILE H . . 1.800 2.049 1.987 2.132 0.332 4 0 "[ . 1 . 2]" 4
28 1 77 THR O 1 81 ILE N . . 2.800 3.016 2.943 3.093 0.293 2 0 "[ . 1 . 2]" 4
stop_
save_
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