NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
451741 |
2rpj   |
11346 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2rpj
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 9
_Distance_constraint_stats_list.Viol_count 144
_Distance_constraint_stats_list.Viol_total 220.990
_Distance_constraint_stats_list.Viol_max 0.105
_Distance_constraint_stats_list.Viol_rms 0.0464
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0614
_Distance_constraint_stats_list.Viol_average_violations_only 0.0767
_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 16 CYS 3.282 0.105 12 0 "[ . 1 . 2]"
1 29 CYS 3.282 0.105 12 0 "[ . 1 . 2]"
1 32 CYS 3.955 0.104 13 0 "[ . 1 . 2]"
1 35 CYS 3.813 0.101 5 0 "[ . 1 . 2]"
1 44 CYS 3.813 0.101 5 0 "[ . 1 . 2]"
1 47 CYS 3.955 0.104 13 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 16 CYS SG 1 29 CYS SG . . 2.000 1.996 1.993 1.998 . 0 0 "[ . 1 . 2]" 1
2 1 16 CYS SG 1 29 CYS CB . . 3.000 3.060 3.004 3.102 0.102 15 0 "[ . 1 . 2]" 1
3 1 16 CYS CB 1 29 CYS SG . . 3.000 3.104 3.102 3.105 0.105 12 0 "[ . 1 . 2]" 1
4 1 32 CYS SG 1 47 CYS SG . . 2.000 1.999 1.995 2.003 0.003 13 0 "[ . 1 . 2]" 1
5 1 32 CYS SG 1 47 CYS CB . . 3.000 3.101 3.098 3.104 0.104 13 0 "[ . 1 . 2]" 1
6 1 32 CYS CB 1 47 CYS SG . . 3.000 3.096 3.082 3.101 0.101 1 0 "[ . 1 . 2]" 1
7 1 35 CYS SG 1 44 CYS SG . . 2.000 2.003 1.999 2.011 0.011 1 0 "[ . 1 . 2]" 1
8 1 35 CYS SG 1 44 CYS CB . . 3.000 3.100 3.099 3.101 0.101 5 0 "[ . 1 . 2]" 1
9 1 35 CYS CB 1 44 CYS SG . . 3.000 3.087 3.001 3.101 0.101 3 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 574
_Distance_constraint_stats_list.Viol_count 613
_Distance_constraint_stats_list.Viol_total 81.477
_Distance_constraint_stats_list.Viol_max 0.041
_Distance_constraint_stats_list.Viol_rms 0.0025
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0004
_Distance_constraint_stats_list.Viol_average_violations_only 0.0066
_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 8 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 THR 0.009 0.002 10 0 "[ . 1 . 2]"
1 14 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 PRO 0.011 0.002 14 0 "[ . 1 . 2]"
1 16 CYS 0.124 0.007 16 0 "[ . 1 . 2]"
1 18 ARG 0.001 0.001 6 0 "[ . 1 . 2]"
1 19 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 SER 0.175 0.006 14 0 "[ . 1 . 2]"
1 21 SER 0.306 0.010 15 0 "[ . 1 . 2]"
1 22 TRP 0.540 0.025 14 0 "[ . 1 . 2]"
1 23 SER 0.801 0.016 12 0 "[ . 1 . 2]"
1 24 ALA 0.114 0.004 7 0 "[ . 1 . 2]"
1 25 ASP 0.798 0.021 20 0 "[ . 1 . 2]"
1 26 LEU 1.371 0.021 20 0 "[ . 1 . 2]"
1 27 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 LYS 0.587 0.014 14 0 "[ . 1 . 2]"
1 29 CYS 0.753 0.025 14 0 "[ . 1 . 2]"
1 30 MET 0.386 0.010 15 0 "[ . 1 . 2]"
1 31 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 CYS 0.013 0.003 4 0 "[ . 1 . 2]"
1 33 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 CYS 0.013 0.001 9 0 "[ . 1 . 2]"
1 36 ARG 0.008 0.001 9 0 "[ . 1 . 2]"
1 37 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 ARG 0.011 0.001 13 0 "[ . 1 . 2]"
1 39 PRO 0.005 0.001 1 0 "[ . 1 . 2]"
1 40 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 SER 0.006 0.001 14 0 "[ . 1 . 2]"
1 42 ASP 0.042 0.004 9 0 "[ . 1 . 2]"
1 43 PHE 0.044 0.005 15 0 "[ . 1 . 2]"
1 44 CYS 0.010 0.001 13 0 "[ . 1 . 2]"
1 45 LEU 0.009 0.002 16 0 "[ . 1 . 2]"
1 46 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 47 CYS 0.816 0.041 14 0 "[ . 1 . 2]"
1 48 ALA 0.821 0.041 14 0 "[ . 1 . 2]"
1 49 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 50 ALA 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 24 ALA H 1 25 ASP H . . 3.140 2.475 2.474 2.477 . 0 0 "[ . 1 . 2]" 2
2 1 24 ALA H 1 24 ALA MB . . 2.850 2.154 2.133 2.211 . 0 0 "[ . 1 . 2]" 2
3 1 22 TRP H 1 22 TRP HB2 . . 3.010 2.912 2.909 2.927 . 0 0 "[ . 1 . 2]" 2
4 1 22 TRP H 1 22 TRP HB3 . . 2.970 2.347 2.346 2.349 . 0 0 "[ . 1 . 2]" 2
5 1 10 ALA H 1 10 ALA MB . . 3.600 2.501 2.052 2.909 . 0 0 "[ . 1 . 2]" 2
6 1 48 ALA H 1 48 ALA MB . . 3.420 2.165 2.157 2.175 . 0 0 "[ . 1 . 2]" 2
7 1 42 ASP HA 1 45 LEU H . . 4.610 3.787 3.760 3.837 . 0 0 "[ . 1 . 2]" 2
8 1 45 LEU H 1 45 LEU HB2 . . 3.030 2.433 2.317 2.499 . 0 0 "[ . 1 . 2]" 2
9 1 45 LEU H 1 45 LEU HG . . 3.230 2.404 2.248 2.614 . 0 0 "[ . 1 . 2]" 2
10 1 23 SER H 1 28 LYS H . . 3.700 2.769 2.763 2.788 . 0 0 "[ . 1 . 2]" 2
11 1 23 SER H 1 29 CYS HA . . 3.950 3.958 3.957 3.960 0.010 19 0 "[ . 1 . 2]" 2
12 1 23 SER H 1 23 SER HB2 . . 3.350 2.458 2.444 2.463 . 0 0 "[ . 1 . 2]" 2
13 1 22 TRP HA 1 23 SER H . . 2.660 2.143 2.141 2.143 . 0 0 "[ . 1 . 2]" 2
14 1 23 SER H 1 23 SER HB3 . . 2.980 2.982 2.978 2.983 0.003 17 0 "[ . 1 . 2]" 2
15 1 46 GLY H 1 47 CYS H . . 3.230 2.511 2.501 2.532 . 0 0 "[ . 1 . 2]" 2
16 1 44 CYS HA 1 47 CYS H . . 3.870 3.691 3.685 3.709 . 0 0 "[ . 1 . 2]" 2
17 1 47 CYS H 1 47 CYS HB3 . . 2.880 2.467 2.466 2.472 . 0 0 "[ . 1 . 2]" 2
18 1 47 CYS H 1 47 CYS HB2 . . 3.490 2.592 2.589 2.594 . 0 0 "[ . 1 . 2]" 2
19 1 20 SER H 1 20 SER HB2 . . 3.430 3.162 3.032 3.186 . 0 0 "[ . 1 . 2]" 2
20 1 21 SER H 1 30 MET H . . 3.240 3.248 3.245 3.250 0.010 15 0 "[ . 1 . 2]" 2
21 1 20 SER HA 1 21 SER H . . 2.860 2.308 2.301 2.320 . 0 0 "[ . 1 . 2]" 2
22 1 21 SER H 1 21 SER HB3 . . 3.820 2.810 2.684 3.455 . 0 0 "[ . 1 . 2]" 2
23 1 20 SER HB3 1 21 SER H . . 3.010 2.790 2.756 2.810 . 0 0 "[ . 1 . 2]" 2
24 1 45 LEU H 1 45 LEU MD1 . . 4.700 3.399 3.069 3.761 . 0 0 "[ . 1 . 2]" 2
25 1 44 CYS HB3 1 45 LEU H . . 3.880 2.267 2.234 2.310 . 0 0 "[ . 1 . 2]" 2
26 1 44 CYS HB2 1 45 LEU H . . 4.250 3.647 3.629 3.681 . 0 0 "[ . 1 . 2]" 2
27 1 40 HIS HA 1 45 LEU H . . 5.500 5.462 5.419 5.482 . 0 0 "[ . 1 . 2]" 2
28 1 21 SER HB2 1 47 CYS H . . 4.540 3.308 3.228 3.623 . 0 0 "[ . 1 . 2]" 2
29 1 47 CYS HB3 1 48 ALA H . . 4.740 2.013 2.012 2.014 . 0 0 "[ . 1 . 2]" 2
30 1 24 ALA H 1 43 PHE HB3 . . 5.240 5.216 5.075 5.244 0.004 7 0 "[ . 1 . 2]" 2
31 1 24 ALA H 1 42 ASP HB2 . . 5.420 4.662 4.640 4.678 . 0 0 "[ . 1 . 2]" 2
32 1 24 ALA H 1 42 ASP HB3 . . 5.420 4.490 4.437 4.558 . 0 0 "[ . 1 . 2]" 2
33 1 23 SER HB2 1 24 ALA H . . 4.780 4.412 4.411 4.414 . 0 0 "[ . 1 . 2]" 2
34 1 23 SER HA 1 24 ALA H . . 2.990 2.160 2.159 2.161 . 0 0 "[ . 1 . 2]" 2
35 1 22 TRP HD1 1 24 ALA H . . 4.380 4.133 4.123 4.152 . 0 0 "[ . 1 . 2]" 2
36 1 23 SER H 1 24 ALA H . . 5.150 4.463 4.461 4.470 . 0 0 "[ . 1 . 2]" 2
37 1 22 TRP HB2 1 23 SER H . . 4.570 4.177 4.172 4.187 . 0 0 "[ . 1 . 2]" 2
38 1 22 TRP HB3 1 23 SER H . . 4.840 4.349 4.345 4.364 . 0 0 "[ . 1 . 2]" 2
39 1 23 SER H 1 43 PHE HB3 . . 4.340 3.577 3.536 3.594 . 0 0 "[ . 1 . 2]" 2
40 1 23 SER H 1 30 MET HG2 . . 4.780 4.081 4.068 4.093 . 0 0 "[ . 1 . 2]" 2
41 1 23 SER H 1 30 MET HG3 . . 5.170 4.522 4.503 4.619 . 0 0 "[ . 1 . 2]" 2
42 1 22 TRP HD1 1 23 SER H . . 4.800 4.319 4.306 4.353 . 0 0 "[ . 1 . 2]" 2
43 1 23 SER H 1 43 PHE QD . . 5.300 4.567 4.497 4.597 . 0 0 "[ . 1 . 2]" 2
44 1 22 TRP HE3 1 23 SER H . . 4.610 4.458 4.450 4.475 . 0 0 "[ . 1 . 2]" 2
45 1 23 SER H 1 30 MET H . . 4.310 3.678 3.673 3.683 . 0 0 "[ . 1 . 2]" 2
46 1 16 CYS HB2 1 22 TRP H . . 4.880 4.760 4.731 4.781 . 0 0 "[ . 1 . 2]" 2
47 1 21 SER HB2 1 22 TRP H . . 4.240 3.992 3.272 4.151 . 0 0 "[ . 1 . 2]" 2
48 1 21 SER H 1 29 CYS HB3 . . 4.620 4.606 4.579 4.620 0.000 8 0 "[ . 1 . 2]" 2
49 1 21 SER H 1 43 PHE HB2 . . 4.450 4.099 4.077 4.148 . 0 0 "[ . 1 . 2]" 2
50 1 16 CYS HB3 1 21 SER H . . 5.050 4.844 4.794 4.863 . 0 0 "[ . 1 . 2]" 2
51 1 21 SER H 1 29 CYS HA . . 4.450 4.215 4.189 4.229 . 0 0 "[ . 1 . 2]" 2
52 1 18 ARG HA 1 20 SER H . . 4.210 4.141 3.831 4.211 0.001 6 0 "[ . 1 . 2]" 2
53 1 20 SER H 1 21 SER H . . 4.710 4.343 4.330 4.402 . 0 0 "[ . 1 . 2]" 2
54 1 19 GLY H 1 20 SER H . . 4.190 2.460 2.258 2.550 . 0 0 "[ . 1 . 2]" 2
55 1 13 THR H 1 13 THR MG . . 4.500 2.632 1.985 3.447 . 0 0 "[ . 1 . 2]" 2
56 1 8 GLU H 1 8 GLU HG2 . . 5.500 3.753 2.017 5.116 . 0 0 "[ . 1 . 2]" 2
57 1 8 GLU H 1 8 GLU HG3 . . 5.500 3.870 2.528 5.214 . 0 0 "[ . 1 . 2]" 2
58 1 9 GLN HB2 1 10 ALA H . . 5.040 3.785 2.325 4.639 . 0 0 "[ . 1 . 2]" 2
59 1 9 GLN HB3 1 10 ALA H . . 5.040 3.782 2.231 4.615 . 0 0 "[ . 1 . 2]" 2
60 1 13 THR MG 1 14 ALA H . . 4.640 3.404 2.003 4.359 . 0 0 "[ . 1 . 2]" 2
61 1 14 ALA H 1 14 ALA MB . . 3.480 2.728 2.608 2.860 . 0 0 "[ . 1 . 2]" 2
62 1 13 THR HB 1 14 ALA H . . 4.560 3.990 2.986 4.559 . 0 0 "[ . 1 . 2]" 2
63 1 14 ALA MB 1 16 CYS H . . 4.380 3.864 3.782 3.964 . 0 0 "[ . 1 . 2]" 2
64 1 16 CYS H 1 16 CYS HB2 . . 3.180 2.789 2.762 2.864 . 0 0 "[ . 1 . 2]" 2
65 1 16 CYS H 1 16 CYS HB3 . . 4.130 3.856 3.841 3.890 . 0 0 "[ . 1 . 2]" 2
66 1 16 CYS H 1 20 SER HB2 . . 5.500 5.326 5.252 5.353 . 0 0 "[ . 1 . 2]" 2
67 1 15 PRO HA 1 16 CYS H . . 2.850 2.419 2.389 2.421 . 0 0 "[ . 1 . 2]" 2
68 1 16 CYS HB3 1 20 SER H . . 5.190 4.946 4.812 4.978 . 0 0 "[ . 1 . 2]" 2
69 1 21 SER H 1 30 MET HB2 . . 4.690 3.482 3.468 3.520 . 0 0 "[ . 1 . 2]" 2
70 1 16 CYS HB2 1 21 SER H . . 5.150 5.101 4.986 5.151 0.001 2 0 "[ . 1 . 2]" 2
71 1 21 SER H 1 31 ASP HA . . 4.480 3.516 3.508 3.535 . 0 0 "[ . 1 . 2]" 2
72 1 21 SER H 1 43 PHE QD . . 4.970 4.854 4.672 4.968 . 0 0 "[ . 1 . 2]" 2
73 1 22 TRP H 1 43 PHE HB2 . . 4.870 4.676 4.506 4.734 . 0 0 "[ . 1 . 2]" 2
74 1 21 SER HB3 1 22 TRP H . . 4.240 4.204 4.013 4.241 0.001 4 0 "[ . 1 . 2]" 2
75 1 21 SER HG 1 22 TRP H . . 4.620 3.484 2.544 4.519 . 0 0 "[ . 1 . 2]" 2
76 1 22 TRP H 1 22 TRP HD1 . . 4.980 4.557 4.542 4.559 . 0 0 "[ . 1 . 2]" 2
77 1 22 TRP H 1 22 TRP HE3 . . 5.400 5.214 5.210 5.231 . 0 0 "[ . 1 . 2]" 2
78 1 22 TRP HE1 1 24 ALA MB . . 3.480 3.346 3.340 3.376 . 0 0 "[ . 1 . 2]" 2
79 1 22 TRP HE1 1 27 ASP HA . . 4.150 3.639 3.626 3.660 . 0 0 "[ . 1 . 2]" 2
80 1 22 TRP HE1 1 24 ALA HA . . 3.070 2.899 2.888 2.916 . 0 0 "[ . 1 . 2]" 2
81 1 22 TRP HE1 1 24 ALA H . . 4.800 4.579 4.572 4.597 . 0 0 "[ . 1 . 2]" 2
82 1 23 SER H 1 26 LEU HB2 . . 5.500 5.423 5.421 5.424 . 0 0 "[ . 1 . 2]" 2
83 1 23 SER H 1 28 LYS HG2 . . 5.090 4.134 4.130 4.137 . 0 0 "[ . 1 . 2]" 2
84 1 23 SER H 1 28 LYS HE2 . . 5.160 2.650 2.639 2.656 . 0 0 "[ . 1 . 2]" 2
85 1 22 TRP H 1 23 SER H . . 4.610 4.459 4.444 4.462 . 0 0 "[ . 1 . 2]" 2
86 1 23 SER H 1 29 CYS H . . 5.500 5.333 5.329 5.342 . 0 0 "[ . 1 . 2]" 2
87 1 23 SER HB3 1 24 ALA H . . 4.800 3.782 3.780 3.783 . 0 0 "[ . 1 . 2]" 2
88 1 24 ALA H 1 26 LEU H . . 4.950 4.823 4.821 4.825 . 0 0 "[ . 1 . 2]" 2
89 1 25 ASP H 1 25 ASP HB2 . . 3.190 2.108 2.107 2.109 . 0 0 "[ . 1 . 2]" 2
90 1 23 SER HA 1 25 ASP H . . 4.940 3.607 3.604 3.609 . 0 0 "[ . 1 . 2]" 2
91 1 26 LEU H 1 26 LEU MD2 . . 4.180 4.122 4.121 4.123 . 0 0 "[ . 1 . 2]" 2
92 1 26 LEU H 1 26 LEU MD1 . . 3.990 3.729 3.728 3.731 . 0 0 "[ . 1 . 2]" 2
93 1 26 LEU H 1 26 LEU HB2 . . 3.060 2.306 2.304 2.307 . 0 0 "[ . 1 . 2]" 2
94 1 26 LEU H 1 26 LEU HB3 . . 3.820 3.570 3.569 3.572 . 0 0 "[ . 1 . 2]" 2
95 1 26 LEU H 1 26 LEU HG . . 3.130 3.133 3.132 3.134 0.004 4 0 "[ . 1 . 2]" 2
96 1 25 ASP HB2 1 26 LEU H . . 3.380 2.678 2.676 2.680 . 0 0 "[ . 1 . 2]" 2
97 1 23 SER HB2 1 26 LEU H . . 4.520 4.386 4.380 4.389 . 0 0 "[ . 1 . 2]" 2
98 1 23 SER HB3 1 26 LEU H . . 3.700 2.657 2.652 2.660 . 0 0 "[ . 1 . 2]" 2
99 1 26 LEU H 1 27 ASP HA . . 4.620 4.402 4.402 4.403 . 0 0 "[ . 1 . 2]" 2
100 1 26 LEU H 1 28 LYS H . . 4.750 4.703 4.702 4.706 . 0 0 "[ . 1 . 2]" 2
101 1 25 ASP H 1 26 LEU H . . 3.380 2.804 2.799 2.806 . 0 0 "[ . 1 . 2]" 2
102 1 26 LEU MD1 1 27 ASP H . . 5.000 4.939 4.936 4.951 . 0 0 "[ . 1 . 2]" 2
103 1 26 LEU HB2 1 27 ASP H . . 3.880 3.257 3.253 3.274 . 0 0 "[ . 1 . 2]" 2
104 1 26 LEU HB3 1 27 ASP H . . 4.540 3.894 3.891 3.909 . 0 0 "[ . 1 . 2]" 2
105 1 25 ASP HB3 1 27 ASP H . . 4.860 4.686 4.680 4.688 . 0 0 "[ . 1 . 2]" 2
106 1 23 SER HB3 1 27 ASP H . . 4.370 3.247 3.241 3.260 . 0 0 "[ . 1 . 2]" 2
107 1 27 ASP H 1 27 ASP HA . . 2.600 2.275 2.274 2.276 . 0 0 "[ . 1 . 2]" 2
108 1 24 ALA HA 1 27 ASP H . . 3.810 3.462 3.452 3.468 . 0 0 "[ . 1 . 2]" 2
109 1 27 ASP H 1 28 LYS H . . 3.400 3.141 3.138 3.154 . 0 0 "[ . 1 . 2]" 2
110 1 25 ASP H 1 27 ASP H . . 4.610 3.439 3.428 3.442 . 0 0 "[ . 1 . 2]" 2
111 1 28 LYS H 1 28 LYS HG3 . . 4.780 4.548 4.546 4.550 . 0 0 "[ . 1 . 2]" 2
112 1 28 LYS H 1 28 LYS HG2 . . 3.810 3.547 3.543 3.552 . 0 0 "[ . 1 . 2]" 2
113 1 27 ASP HB3 1 28 LYS H . . 5.170 4.197 4.184 4.216 . 0 0 "[ . 1 . 2]" 2
114 1 27 ASP HA 1 28 LYS H . . 3.330 2.338 2.336 2.339 . 0 0 "[ . 1 . 2]" 2
115 1 22 TRP HZ3 1 28 LYS H . . 4.740 4.122 4.110 4.128 . 0 0 "[ . 1 . 2]" 2
116 1 22 TRP HH2 1 28 LYS H . . 5.200 4.370 4.367 4.376 . 0 0 "[ . 1 . 2]" 2
117 1 22 TRP HZ2 1 28 LYS H . . 4.840 4.379 4.372 4.399 . 0 0 "[ . 1 . 2]" 2
118 1 28 LYS HG3 1 29 CYS H . . 4.650 4.359 4.355 4.368 . 0 0 "[ . 1 . 2]" 2
119 1 28 LYS HG2 1 29 CYS H . . 4.650 3.428 3.424 3.438 . 0 0 "[ . 1 . 2]" 2
120 1 28 LYS HB2 1 29 CYS H . . 3.080 2.608 2.605 2.615 . 0 0 "[ . 1 . 2]" 2
121 1 28 LYS HB3 1 29 CYS H . . 4.040 3.952 3.950 3.956 . 0 0 "[ . 1 . 2]" 2
122 1 29 CYS H 1 29 CYS HB3 . . 3.660 3.559 3.556 3.563 . 0 0 "[ . 1 . 2]" 2
123 1 29 CYS H 1 29 CYS HB2 . . 3.010 2.283 2.278 2.289 . 0 0 "[ . 1 . 2]" 2
124 1 28 LYS HA 1 29 CYS H . . 2.770 2.361 2.359 2.363 . 0 0 "[ . 1 . 2]" 2
125 1 28 LYS H 1 29 CYS H . . 5.010 4.312 4.310 4.313 . 0 0 "[ . 1 . 2]" 2
126 1 22 TRP HZ3 1 29 CYS H . . 3.810 3.406 3.402 3.413 . 0 0 "[ . 1 . 2]" 2
127 1 22 TRP HE3 1 29 CYS H . . 4.440 3.249 3.240 3.253 . 0 0 "[ . 1 . 2]" 2
128 1 30 MET H 1 30 MET HB2 . . 3.240 2.342 2.340 2.343 . 0 0 "[ . 1 . 2]" 2
129 1 30 MET H 1 30 MET HB3 . . 3.970 3.585 3.584 3.586 . 0 0 "[ . 1 . 2]" 2
130 1 30 MET H 1 30 MET HG2 . . 3.720 2.701 2.692 2.708 . 0 0 "[ . 1 . 2]" 2
131 1 29 CYS HB3 1 30 MET H . . 4.060 3.902 3.897 3.911 . 0 0 "[ . 1 . 2]" 2
132 1 30 MET H 1 43 PHE HB2 . . 4.300 4.164 4.147 4.218 . 0 0 "[ . 1 . 2]" 2
133 1 20 SER HB3 1 30 MET H . . 4.320 4.320 4.307 4.322 0.002 15 0 "[ . 1 . 2]" 2
134 1 22 TRP HA 1 30 MET H . . 4.040 2.922 2.915 2.947 . 0 0 "[ . 1 . 2]" 2
135 1 30 MET HB2 1 31 ASP H . . 4.740 3.637 3.636 3.640 . 0 0 "[ . 1 . 2]" 2
136 1 30 MET HB3 1 31 ASP H . . 3.850 2.314 2.313 2.315 . 0 0 "[ . 1 . 2]" 2
137 1 30 MET ME 1 31 ASP H . . 4.550 4.268 4.251 4.275 . 0 0 "[ . 1 . 2]" 2
138 1 31 ASP H 1 31 ASP HB2 . . 3.190 2.621 2.533 2.839 . 0 0 "[ . 1 . 2]" 2
139 1 31 ASP H 1 31 ASP HB3 . . 3.190 2.817 2.604 2.907 . 0 0 "[ . 1 . 2]" 2
140 1 30 MET H 1 31 ASP H . . 4.870 4.578 4.576 4.579 . 0 0 "[ . 1 . 2]" 2
141 1 32 CYS H 1 33 ALA MB . . 4.570 4.341 4.281 4.399 . 0 0 "[ . 1 . 2]" 2
142 1 31 ASP HB2 1 32 CYS H . . 4.320 4.288 4.171 4.319 . 0 0 "[ . 1 . 2]" 2
143 1 31 ASP HB3 1 32 CYS H . . 4.320 3.818 3.709 4.008 . 0 0 "[ . 1 . 2]" 2
144 1 32 CYS H 1 32 CYS HB2 . . 2.860 2.086 2.084 2.095 . 0 0 "[ . 1 . 2]" 2
145 1 32 CYS H 1 32 CYS HB3 . . 3.560 3.140 3.117 3.145 . 0 0 "[ . 1 . 2]" 2
146 1 20 SER HB3 1 32 CYS H . . 5.100 4.785 4.740 4.802 . 0 0 "[ . 1 . 2]" 2
147 1 31 ASP HA 1 32 CYS H . . 2.530 2.188 2.182 2.195 . 0 0 "[ . 1 . 2]" 2
148 1 32 CYS H 1 34 SER H . . 5.180 4.248 4.215 4.259 . 0 0 "[ . 1 . 2]" 2
149 1 31 ASP H 1 32 CYS H . . 4.670 4.491 4.487 4.500 . 0 0 "[ . 1 . 2]" 2
150 1 20 SER H 1 32 CYS H . . 4.870 4.469 4.418 4.535 . 0 0 "[ . 1 . 2]" 2
151 1 32 CYS H 1 33 ALA H . . 3.370 2.726 2.720 2.764 . 0 0 "[ . 1 . 2]" 2
152 1 33 ALA H 1 33 ALA MB . . 2.970 2.135 2.030 2.237 . 0 0 "[ . 1 . 2]" 2
153 1 32 CYS HB2 1 33 ALA H . . 4.330 3.570 3.475 3.603 . 0 0 "[ . 1 . 2]" 2
154 1 32 CYS HB3 1 33 ALA H . . 4.820 3.094 2.929 3.124 . 0 0 "[ . 1 . 2]" 2
155 1 31 ASP HA 1 33 ALA H . . 4.470 3.852 3.836 3.956 . 0 0 "[ . 1 . 2]" 2
156 1 33 ALA H 1 34 SER H . . 3.990 2.621 2.600 2.691 . 0 0 "[ . 1 . 2]" 2
157 1 33 ALA MB 1 34 SER H . . 3.940 2.910 2.860 2.968 . 0 0 "[ . 1 . 2]" 2
158 1 34 SER H 1 34 SER HB2 . . 3.750 2.521 2.405 2.670 . 0 0 "[ . 1 . 2]" 2
159 1 34 SER H 1 34 SER HB3 . . 3.750 3.589 3.581 3.592 . 0 0 "[ . 1 . 2]" 2
160 1 32 CYS HA 1 34 SER H . . 3.820 3.780 3.763 3.798 . 0 0 "[ . 1 . 2]" 2
161 1 35 CYS H 1 35 CYS HB2 . . 2.730 2.356 2.349 2.393 . 0 0 "[ . 1 . 2]" 2
162 1 32 CYS HA 1 35 CYS H . . 4.900 3.745 3.717 3.790 . 0 0 "[ . 1 . 2]" 2
163 1 35 CYS H 1 36 ARG H . . 3.090 2.757 2.749 2.762 . 0 0 "[ . 1 . 2]" 2
164 1 34 SER H 1 35 CYS H . . 3.360 2.673 2.661 2.704 . 0 0 "[ . 1 . 2]" 2
165 1 33 ALA H 1 35 CYS H . . 5.080 4.288 4.274 4.317 . 0 0 "[ . 1 . 2]" 2
166 1 33 ALA MB 1 36 ARG H . . 5.150 4.426 4.375 4.468 . 0 0 "[ . 1 . 2]" 2
167 1 36 ARG H 1 37 ALA MB . . 5.500 4.543 4.485 4.586 . 0 0 "[ . 1 . 2]" 2
168 1 35 CYS HB2 1 36 ARG H . . 3.710 2.958 2.933 2.971 . 0 0 "[ . 1 . 2]" 2
169 1 36 ARG H 1 36 ARG HD2 . . 5.500 4.637 3.741 5.276 . 0 0 "[ . 1 . 2]" 2
170 1 36 ARG H 1 36 ARG HD3 . . 5.500 4.431 3.742 5.252 . 0 0 "[ . 1 . 2]" 2
171 1 34 SER HA 1 36 ARG H . . 4.050 3.692 3.683 3.701 . 0 0 "[ . 1 . 2]" 2
172 1 36 ARG H 1 37 ALA H . . 3.510 2.762 2.757 2.766 . 0 0 "[ . 1 . 2]" 2
173 1 36 ARG HB2 1 37 ALA H . . 4.830 3.505 2.932 4.025 . 0 0 "[ . 1 . 2]" 2
174 1 36 ARG HB3 1 37 ALA H . . 4.830 3.587 3.016 3.912 . 0 0 "[ . 1 . 2]" 2
175 1 37 ALA MB 1 38 ARG H . . 3.170 2.798 2.708 2.936 . 0 0 "[ . 1 . 2]" 2
176 1 38 ARG H 1 38 ARG HB2 . . 3.060 2.451 2.403 2.502 . 0 0 "[ . 1 . 2]" 2
177 1 38 ARG H 1 39 PRO HD3 . . 3.640 3.162 3.107 3.218 . 0 0 "[ . 1 . 2]" 2
178 1 38 ARG H 1 39 PRO HD2 . . 4.330 3.940 3.905 3.977 . 0 0 "[ . 1 . 2]" 2
179 1 35 CYS HA 1 38 ARG H . . 3.440 2.914 2.838 2.998 . 0 0 "[ . 1 . 2]" 2
180 1 36 ARG HA 1 38 ARG H . . 4.990 4.797 4.680 4.924 . 0 0 "[ . 1 . 2]" 2
181 1 36 ARG H 1 38 ARG H . . 4.590 3.975 3.907 4.069 . 0 0 "[ . 1 . 2]" 2
182 1 38 ARG HB3 1 40 HIS H . . 4.810 3.945 3.924 3.973 . 0 0 "[ . 1 . 2]" 2
183 1 40 HIS H 1 40 HIS HB2 . . 4.030 3.671 3.669 3.674 . 0 0 "[ . 1 . 2]" 2
184 1 40 HIS H 1 40 HIS HB3 . . 4.030 3.163 3.138 3.173 . 0 0 "[ . 1 . 2]" 2
185 1 39 PRO HD2 1 40 HIS H . . 4.040 2.731 2.729 2.739 . 0 0 "[ . 1 . 2]" 2
186 1 38 ARG HB3 1 41 SER H . . 4.340 4.047 3.524 4.115 . 0 0 "[ . 1 . 2]" 2
187 1 41 SER H 1 44 CYS HB3 . . 4.380 2.269 2.216 2.542 . 0 0 "[ . 1 . 2]" 2
188 1 41 SER H 1 41 SER HB2 . . 3.750 2.412 2.233 2.445 . 0 0 "[ . 1 . 2]" 2
189 1 41 SER H 1 41 SER HB3 . . 3.750 3.564 3.423 3.623 . 0 0 "[ . 1 . 2]" 2
190 1 41 SER H 1 44 CYS H . . 4.660 3.948 3.923 4.064 . 0 0 "[ . 1 . 2]" 2
191 1 40 HIS H 1 41 SER H . . 3.250 3.137 2.756 3.191 . 0 0 "[ . 1 . 2]" 2
192 1 41 SER HA 1 42 ASP H . . 3.370 2.320 2.304 2.331 . 0 0 "[ . 1 . 2]" 2
193 1 43 PHE H 1 43 PHE HB3 . . 3.120 2.612 2.564 2.631 . 0 0 "[ . 1 . 2]" 2
194 1 43 PHE H 1 43 PHE HB2 . . 3.700 3.589 3.588 3.591 . 0 0 "[ . 1 . 2]" 2
195 1 23 SER HA 1 43 PHE H . . 4.510 4.283 4.227 4.321 . 0 0 "[ . 1 . 2]" 2
196 1 43 PHE H 1 43 PHE QD . . 2.790 2.402 2.371 2.459 . 0 0 "[ . 1 . 2]" 2
197 1 43 PHE H 1 43 PHE QE . . 4.830 4.036 4.008 4.107 . 0 0 "[ . 1 . 2]" 2
198 1 42 ASP H 1 43 PHE H . . 3.890 2.844 2.807 2.858 . 0 0 "[ . 1 . 2]" 2
199 1 38 ARG HB3 1 44 CYS H . . 5.500 5.490 5.309 5.501 0.001 13 0 "[ . 1 . 2]" 2
200 1 44 CYS H 1 45 LEU HB2 . . 5.070 4.908 4.803 4.979 . 0 0 "[ . 1 . 2]" 2
201 1 43 PHE HB3 1 44 CYS H . . 4.700 4.115 4.088 4.133 . 0 0 "[ . 1 . 2]" 2
202 1 44 CYS H 1 44 CYS HB3 . . 2.790 2.615 2.564 2.638 . 0 0 "[ . 1 . 2]" 2
203 1 44 CYS H 1 44 CYS HB2 . . 3.200 2.448 2.428 2.496 . 0 0 "[ . 1 . 2]" 2
204 1 41 SER HB3 1 44 CYS H . . 4.350 2.683 2.537 2.748 . 0 0 "[ . 1 . 2]" 2
205 1 43 PHE QD 1 44 CYS H . . 4.370 3.052 2.992 3.101 . 0 0 "[ . 1 . 2]" 2
206 1 44 CYS H 1 45 LEU H . . 3.120 2.786 2.759 2.811 . 0 0 "[ . 1 . 2]" 2
207 1 43 PHE H 1 44 CYS H . . 3.250 2.624 2.623 2.625 . 0 0 "[ . 1 . 2]" 2
208 1 45 LEU HB3 1 46 GLY H . . 3.880 3.813 3.714 3.866 . 0 0 "[ . 1 . 2]" 2
209 1 45 LEU HB2 1 46 GLY H . . 3.710 2.845 2.804 2.903 . 0 0 "[ . 1 . 2]" 2
210 1 43 PHE HA 1 46 GLY H . . 4.250 3.405 3.378 3.434 . 0 0 "[ . 1 . 2]" 2
211 1 45 LEU H 1 46 GLY H . . 3.290 2.523 2.502 2.542 . 0 0 "[ . 1 . 2]" 2
212 1 21 SER HB3 1 47 CYS H . . 4.540 3.916 3.248 4.069 . 0 0 "[ . 1 . 2]" 2
213 1 49 ALA H 1 49 ALA MB . . 3.520 2.522 2.056 2.880 . 0 0 "[ . 1 . 2]" 2
214 1 48 ALA HA 1 49 ALA H . . 3.420 2.200 2.141 2.341 . 0 0 "[ . 1 . 2]" 2
215 1 49 ALA H 1 50 ALA H . . 4.350 3.402 2.046 4.325 . 0 0 "[ . 1 . 2]" 2
216 1 39 PRO HA 1 41 SER H . . 4.510 4.018 3.796 4.070 . 0 0 "[ . 1 . 2]" 2
217 1 47 CYS HB2 1 48 ALA H . . 4.830 3.547 3.547 3.548 . 0 0 "[ . 1 . 2]" 2
218 1 43 PHE HB2 1 44 CYS H . . 4.110 3.903 3.886 3.945 . 0 0 "[ . 1 . 2]" 2
219 1 44 CYS H 1 46 GLY H . . 4.530 3.787 3.772 3.817 . 0 0 "[ . 1 . 2]" 2
220 1 23 SER HB3 1 43 PHE H . . 5.160 4.711 4.673 4.737 . 0 0 "[ . 1 . 2]" 2
221 1 41 SER HA 1 43 PHE H . . 4.790 4.606 4.533 4.643 . 0 0 "[ . 1 . 2]" 2
222 1 20 SER HA 1 32 CYS H . . 2.820 2.700 2.642 2.723 . 0 0 "[ . 1 . 2]" 2
223 1 30 MET HA 1 31 ASP H . . 2.830 2.454 2.453 2.455 . 0 0 "[ . 1 . 2]" 2
224 1 26 LEU H 1 27 ASP H . . 2.890 2.151 2.150 2.155 . 0 0 "[ . 1 . 2]" 2
225 1 13 THR H 1 14 ALA H . . 4.590 2.252 1.900 3.070 . 0 0 "[ . 1 . 2]" 2
226 1 47 CYS H 1 48 ALA H . . 3.200 3.193 3.191 3.200 0.000 9 0 "[ . 1 . 2]" 2
227 1 42 ASP H 1 44 CYS H . . 5.330 3.862 3.830 3.881 . 0 0 "[ . 1 . 2]" 2
228 1 38 ARG HB2 1 38 ARG HD3 . . 3.880 2.905 2.045 3.828 . 0 0 "[ . 1 . 2]" 2
229 1 21 SER H 1 21 SER HB2 . . 3.820 3.394 3.298 3.756 . 0 0 "[ . 1 . 2]" 2
230 1 23 SER HB3 1 43 PHE QD . . 3.770 3.133 3.106 3.149 . 0 0 "[ . 1 . 2]" 2
231 1 23 SER HB3 1 43 PHE HB3 . . 4.070 3.700 3.626 3.748 . 0 0 "[ . 1 . 2]" 2
232 1 23 SER HB3 1 30 MET HG3 . . 4.400 4.298 4.282 4.402 0.002 18 0 "[ . 1 . 2]" 2
233 1 23 SER HB3 1 26 LEU HB2 . . 3.450 3.461 3.460 3.462 0.012 16 0 "[ . 1 . 2]" 2
234 1 23 SER HB3 1 26 LEU MD1 . . 4.390 4.405 4.404 4.406 0.016 12 0 "[ . 1 . 2]" 2
235 1 23 SER HB3 1 28 LYS H . . 4.010 3.979 3.977 3.985 . 0 0 "[ . 1 . 2]" 2
236 1 23 SER HB2 1 43 PHE QD . . 3.220 2.217 2.155 2.245 . 0 0 "[ . 1 . 2]" 2
237 1 23 SER HB2 1 30 MET HG3 . . 3.500 3.260 3.237 3.392 . 0 0 "[ . 1 . 2]" 2
238 1 23 SER HB2 1 26 LEU HB2 . . 4.840 4.702 4.695 4.706 . 0 0 "[ . 1 . 2]" 2
239 1 13 THR HA 1 13 THR MG . . 3.300 2.672 2.090 3.200 . 0 0 "[ . 1 . 2]" 2
240 1 20 SER HA 1 31 ASP HA . . 3.280 2.283 2.274 2.297 . 0 0 "[ . 1 . 2]" 2
241 1 10 ALA MB 1 11 PRO HD3 . . 3.960 3.138 3.088 3.168 . 0 0 "[ . 1 . 2]" 2
242 1 10 ALA HA 1 11 PRO HD2 . . 2.970 2.504 2.503 2.505 . 0 0 "[ . 1 . 2]" 2
243 1 38 ARG HA 1 38 ARG HG2 . . 4.150 2.776 2.542 3.137 . 0 0 "[ . 1 . 2]" 2
244 1 35 CYS HA 1 39 PRO HA . . 3.940 2.959 2.928 2.999 . 0 0 "[ . 1 . 2]" 2
245 1 35 CYS HB3 1 39 PRO HA . . 3.880 2.874 2.849 2.893 . 0 0 "[ . 1 . 2]" 2
246 1 22 TRP HD1 1 24 ALA HA . . 4.310 4.214 4.206 4.229 . 0 0 "[ . 1 . 2]" 2
247 1 23 SER HA 1 43 PHE HB2 . . 5.140 4.663 4.476 4.706 . 0 0 "[ . 1 . 2]" 2
248 1 22 TRP HD1 1 23 SER HA . . 4.800 4.023 4.013 4.049 . 0 0 "[ . 1 . 2]" 2
249 1 23 SER HA 1 43 PHE QD . . 5.220 4.176 4.142 4.192 . 0 0 "[ . 1 . 2]" 2
250 1 23 SER HB3 1 43 PHE HB2 . . 5.500 5.300 5.194 5.361 . 0 0 "[ . 1 . 2]" 2
251 1 23 SER HB2 1 28 LYS HG2 . . 5.500 4.790 4.779 4.796 . 0 0 "[ . 1 . 2]" 2
252 1 23 SER HB2 1 30 MET HB2 . . 4.590 3.966 3.961 3.977 . 0 0 "[ . 1 . 2]" 2
253 1 23 SER HB2 1 28 LYS H . . 4.580 4.498 4.488 4.504 . 0 0 "[ . 1 . 2]" 2
254 1 20 SER HA 1 32 CYS HB2 . . 4.550 3.877 3.813 3.898 . 0 0 "[ . 1 . 2]" 2
255 1 19 GLY HA2 1 32 CYS HB2 . . 5.000 3.322 3.128 3.398 . 0 0 "[ . 1 . 2]" 2
256 1 10 ALA MB 1 11 PRO HD2 . . 3.960 2.040 1.949 2.094 . 0 0 "[ . 1 . 2]" 2
257 1 15 PRO HD2 1 16 CYS H . . 5.500 4.889 4.885 4.949 . 0 0 "[ . 1 . 2]" 2
258 1 15 PRO HD3 1 16 CYS H . . 5.500 5.126 5.123 5.164 . 0 0 "[ . 1 . 2]" 2
259 1 13 THR HA 1 22 TRP HD1 . . 5.500 5.500 5.497 5.502 0.002 10 0 "[ . 1 . 2]" 2
260 1 13 THR HA 1 13 THR HB . . 2.630 2.481 2.382 2.607 . 0 0 "[ . 1 . 2]" 2
261 1 18 ARG HA 1 18 ARG HD2 . . 5.500 3.979 2.697 5.269 . 0 0 "[ . 1 . 2]" 2
262 1 18 ARG HA 1 18 ARG HD3 . . 5.500 4.073 2.382 5.352 . 0 0 "[ . 1 . 2]" 2
263 1 18 ARG HA 1 18 ARG HG2 . . 4.100 3.095 2.031 3.740 . 0 0 "[ . 1 . 2]" 2
264 1 10 ALA HA 1 11 PRO HD3 . . 2.970 2.345 2.344 2.346 . 0 0 "[ . 1 . 2]" 2
265 1 14 ALA HA 1 15 PRO HG2 . . 4.690 4.248 4.222 4.251 . 0 0 "[ . 1 . 2]" 2
266 1 14 ALA HA 1 15 PRO HG3 . . 5.500 4.723 4.681 4.728 . 0 0 "[ . 1 . 2]" 2
267 1 13 THR HA 1 14 ALA MB . . 4.630 4.486 4.379 4.595 . 0 0 "[ . 1 . 2]" 2
268 1 14 ALA MB 1 22 TRP HD1 . . 4.390 4.139 3.827 4.335 . 0 0 "[ . 1 . 2]" 2
269 1 16 CYS HB3 1 21 SER HA . . 5.160 5.166 5.164 5.167 0.007 16 0 "[ . 1 . 2]" 2
270 1 16 CYS HB3 1 20 SER HB2 . . 3.570 1.998 1.997 1.999 . 0 0 "[ . 1 . 2]" 2
271 1 16 CYS HB3 1 29 CYS HB3 . . 3.500 2.843 2.729 2.892 . 0 0 "[ . 1 . 2]" 2
272 1 16 CYS HB2 1 20 SER HB2 . . 4.160 2.629 2.492 2.679 . 0 0 "[ . 1 . 2]" 2
273 1 16 CYS HB2 1 21 SER HA . . 4.480 4.410 4.341 4.455 . 0 0 "[ . 1 . 2]" 2
274 1 15 PRO HA 1 16 CYS HB2 . . 5.320 5.108 5.056 5.164 . 0 0 "[ . 1 . 2]" 2
275 1 16 CYS HB2 1 20 SER HA . . 5.500 5.367 5.228 5.426 . 0 0 "[ . 1 . 2]" 2
276 1 20 SER HA 1 31 ASP HB2 . . 5.500 4.787 4.612 4.869 . 0 0 "[ . 1 . 2]" 2
277 1 20 SER HA 1 29 CYS HB3 . . 5.500 5.230 5.223 5.242 . 0 0 "[ . 1 . 2]" 2
278 1 20 SER HA 1 31 ASP HB3 . . 5.500 5.248 5.220 5.295 . 0 0 "[ . 1 . 2]" 2
279 1 20 SER HA 1 32 CYS HB3 . . 5.500 5.481 5.406 5.503 0.003 4 0 "[ . 1 . 2]" 2
280 1 20 SER H 1 20 SER HB3 . . 4.090 4.008 3.931 4.022 . 0 0 "[ . 1 . 2]" 2
281 1 20 SER HB2 1 21 SER H . . 3.840 3.506 3.487 3.518 . 0 0 "[ . 1 . 2]" 2
282 1 20 SER HB2 1 31 ASP HA . . 5.060 4.756 4.750 4.760 . 0 0 "[ . 1 . 2]" 2
283 1 20 SER HB3 1 31 ASP HA . . 3.940 3.369 3.365 3.373 . 0 0 "[ . 1 . 2]" 2
284 1 16 CYS HB3 1 20 SER HB3 . . 3.680 3.058 2.995 3.081 . 0 0 "[ . 1 . 2]" 2
285 1 20 SER HB2 1 29 CYS HB2 . . 5.420 5.305 5.302 5.307 . 0 0 "[ . 1 . 2]" 2
286 1 20 SER HB3 1 29 CYS HB3 . . 3.520 2.995 2.989 3.002 . 0 0 "[ . 1 . 2]" 2
287 1 20 SER HB2 1 29 CYS HB3 . . 3.570 3.574 3.572 3.576 0.006 14 0 "[ . 1 . 2]" 2
288 1 16 CYS HB2 1 20 SER HB3 . . 4.440 4.129 3.991 4.180 . 0 0 "[ . 1 . 2]" 2
289 1 22 TRP HA 1 22 TRP HD1 . . 4.370 4.285 4.282 4.291 . 0 0 "[ . 1 . 2]" 2
290 1 22 TRP HA 1 22 TRP HE3 . . 3.360 3.254 3.246 3.259 . 0 0 "[ . 1 . 2]" 2
291 1 15 PRO HG2 1 22 TRP HB2 . . 4.700 4.512 4.493 4.554 . 0 0 "[ . 1 . 2]" 2
292 1 22 TRP HB2 1 22 TRP HE3 . . 3.770 2.530 2.528 2.533 . 0 0 "[ . 1 . 2]" 2
293 1 15 PRO HG2 1 22 TRP HB3 . . 5.500 5.500 5.499 5.502 0.002 14 0 "[ . 1 . 2]" 2
294 1 22 TRP HB3 1 29 CYS HA . . 4.670 4.692 4.690 4.695 0.025 14 0 "[ . 1 . 2]" 2
295 1 22 TRP HD1 1 24 ALA MB . . 4.030 3.930 3.894 3.946 . 0 0 "[ . 1 . 2]" 2
296 1 22 TRP HB3 1 22 TRP HD1 . . 3.370 2.698 2.696 2.699 . 0 0 "[ . 1 . 2]" 2
297 1 22 TRP HZ2 1 24 ALA HA . . 4.290 4.293 4.292 4.294 0.004 7 0 "[ . 1 . 2]" 2
298 1 22 TRP HZ2 1 27 ASP HB3 . . 4.980 2.517 2.402 3.252 . 0 0 "[ . 1 . 2]" 2
299 1 22 TRP HZ2 1 24 ALA MB . . 5.500 5.200 5.190 5.214 . 0 0 "[ . 1 . 2]" 2
300 1 22 TRP HH2 1 28 LYS HA . . 3.830 3.568 3.563 3.585 . 0 0 "[ . 1 . 2]" 2
301 1 24 ALA MB 1 25 ASP H . . 3.330 3.101 3.083 3.109 . 0 0 "[ . 1 . 2]" 2
302 1 24 ALA MB 1 26 LEU H . . 5.500 5.129 5.127 5.133 . 0 0 "[ . 1 . 2]" 2
303 1 24 ALA MB 1 42 ASP HB2 . . 5.500 5.501 5.499 5.504 0.004 9 0 "[ . 1 . 2]" 2
304 1 24 ALA MB 1 42 ASP HB3 . . 5.500 5.106 5.079 5.156 . 0 0 "[ . 1 . 2]" 2
305 1 25 ASP HA 1 27 ASP H . . 4.860 4.491 4.474 4.495 . 0 0 "[ . 1 . 2]" 2
306 1 25 ASP HA 1 25 ASP HB3 . . 3.000 2.753 2.752 2.755 . 0 0 "[ . 1 . 2]" 2
307 1 24 ALA MB 1 25 ASP HA . . 4.160 3.955 3.947 3.967 . 0 0 "[ . 1 . 2]" 2
308 1 25 ASP HB2 1 26 LEU MD2 . . 5.500 5.520 5.519 5.521 0.021 20 0 "[ . 1 . 2]" 2
309 1 25 ASP HB2 1 26 LEU MD1 . . 4.890 4.778 4.775 4.780 . 0 0 "[ . 1 . 2]" 2
310 1 25 ASP HB2 1 26 LEU HG . . 4.390 4.315 4.314 4.317 . 0 0 "[ . 1 . 2]" 2
311 1 25 ASP HB3 1 26 LEU HG . . 4.100 3.047 3.043 3.049 . 0 0 "[ . 1 . 2]" 2
312 1 25 ASP HB2 1 28 LYS HE2 . . 5.250 4.905 4.901 4.908 . 0 0 "[ . 1 . 2]" 2
313 1 25 ASP HB3 1 28 LYS HE2 . . 5.500 5.511 5.510 5.513 0.013 19 0 "[ . 1 . 2]" 2
314 1 25 ASP HB3 1 26 LEU H . . 3.850 2.697 2.696 2.699 . 0 0 "[ . 1 . 2]" 2
315 1 25 ASP H 1 25 ASP HB3 . . 3.400 3.409 3.407 3.410 0.010 18 0 "[ . 1 . 2]" 2
316 1 26 LEU HA 1 26 LEU MD2 . . 2.760 2.323 2.321 2.325 . 0 0 "[ . 1 . 2]" 2
317 1 26 LEU HA 1 26 LEU MD1 . . 4.040 3.853 3.852 3.853 . 0 0 "[ . 1 . 2]" 2
318 1 26 LEU HA 1 26 LEU HG . . 3.530 2.753 2.752 2.753 . 0 0 "[ . 1 . 2]" 2
319 1 25 ASP HB3 1 26 LEU HA . . 4.930 4.059 4.058 4.061 . 0 0 "[ . 1 . 2]" 2
320 1 26 LEU HB2 1 28 LYS H . . 4.630 4.634 4.633 4.639 0.009 19 0 "[ . 1 . 2]" 2
321 1 26 LEU HB2 1 28 LYS HB3 . . 4.610 4.622 4.618 4.624 0.014 14 0 "[ . 1 . 2]" 2
322 1 26 LEU HB2 1 30 MET ME . . 4.670 4.569 4.558 4.671 0.001 18 0 "[ . 1 . 2]" 2
323 1 26 LEU HB2 1 26 LEU MD1 . . 3.050 2.145 2.140 2.147 . 0 0 "[ . 1 . 2]" 2
324 1 26 LEU HB3 1 26 LEU MD1 . . 3.040 2.550 2.549 2.553 . 0 0 "[ . 1 . 2]" 2
325 1 26 LEU HB3 1 28 LYS HE2 . . 4.600 3.965 3.961 3.975 . 0 0 "[ . 1 . 2]" 2
326 1 23 SER HB3 1 26 LEU HB3 . . 5.100 5.071 5.070 5.073 . 0 0 "[ . 1 . 2]" 2
327 1 26 LEU HB3 1 28 LYS H . . 5.330 5.097 5.096 5.102 . 0 0 "[ . 1 . 2]" 2
328 1 26 LEU HB2 1 26 LEU MD2 . . 3.490 3.166 3.165 3.167 . 0 0 "[ . 1 . 2]" 2
329 1 26 LEU HB3 1 26 LEU MD2 . . 3.000 2.143 2.142 2.145 . 0 0 "[ . 1 . 2]" 2
330 1 25 ASP HB3 1 26 LEU MD2 . . 4.350 4.333 4.332 4.335 . 0 0 "[ . 1 . 2]" 2
331 1 26 LEU MD2 1 27 ASP H . . 5.060 4.898 4.896 4.901 . 0 0 "[ . 1 . 2]" 2
332 1 26 LEU MD1 1 30 MET ME . . 3.120 3.119 3.081 3.122 0.002 14 0 "[ . 1 . 2]" 2
333 1 25 ASP HB3 1 26 LEU MD1 . . 4.840 4.145 4.139 4.146 . 0 0 "[ . 1 . 2]" 2
334 1 26 LEU MD1 1 28 LYS HE2 . . 4.540 4.126 4.124 4.130 . 0 0 "[ . 1 . 2]" 2
335 1 26 LEU MD1 1 28 LYS HE3 . . 4.440 4.442 4.440 4.443 0.003 19 0 "[ . 1 . 2]" 2
336 1 23 SER HB2 1 26 LEU MD1 . . 5.110 5.098 5.093 5.101 . 0 0 "[ . 1 . 2]" 2
337 1 26 LEU MD1 1 43 PHE QE . . 3.990 3.986 3.926 3.991 0.001 16 0 "[ . 1 . 2]" 2
338 1 26 LEU MD1 1 43 PHE QD . . 4.850 4.810 4.767 4.819 . 0 0 "[ . 1 . 2]" 2
339 1 22 TRP HH2 1 27 ASP HA . . 4.000 3.897 3.888 3.902 . 0 0 "[ . 1 . 2]" 2
340 1 22 TRP HZ2 1 27 ASP HA . . 3.240 2.938 2.930 2.951 . 0 0 "[ . 1 . 2]" 2
341 1 27 ASP HB2 1 28 LYS H . . 5.170 4.431 4.379 4.634 . 0 0 "[ . 1 . 2]" 2
342 1 22 TRP HZ2 1 27 ASP HB2 . . 4.980 4.160 4.066 4.372 . 0 0 "[ . 1 . 2]" 2
343 1 28 LYS HA 1 28 LYS HB2 . . 2.880 2.365 2.364 2.366 . 0 0 "[ . 1 . 2]" 2
344 1 32 CYS HB3 1 33 ALA HA . . 4.660 3.939 3.883 3.949 . 0 0 "[ . 1 . 2]" 2
345 1 22 TRP HZ3 1 28 LYS HA . . 3.140 2.300 2.291 2.305 . 0 0 "[ . 1 . 2]" 2
346 1 22 TRP HE3 1 28 LYS HA . . 4.620 3.247 3.229 3.252 . 0 0 "[ . 1 . 2]" 2
347 1 33 ALA HA 1 35 CYS H . . 4.420 3.691 3.660 3.709 . 0 0 "[ . 1 . 2]" 2
348 1 28 LYS HB3 1 28 LYS HE2 . . 4.720 4.152 4.150 4.153 . 0 0 "[ . 1 . 2]" 2
349 1 28 LYS HB3 1 28 LYS HE3 . . 4.630 4.100 4.099 4.102 . 0 0 "[ . 1 . 2]" 2
350 1 22 TRP HZ3 1 28 LYS HB3 . . 5.340 4.719 4.702 4.724 . 0 0 "[ . 1 . 2]" 2
351 1 22 TRP HH2 1 28 LYS HB3 . . 5.500 5.180 5.177 5.186 . 0 0 "[ . 1 . 2]" 2
352 1 28 LYS HB2 1 28 LYS HE3 . . 4.280 4.219 4.218 4.221 . 0 0 "[ . 1 . 2]" 2
353 1 28 LYS HE3 1 28 LYS HG3 . . 4.160 3.268 3.267 3.270 . 0 0 "[ . 1 . 2]" 2
354 1 28 LYS HE3 1 28 LYS HG2 . . 4.020 1.949 1.948 1.949 . 0 0 "[ . 1 . 2]" 2
355 1 28 LYS HE3 1 30 MET HG2 . . 4.390 1.999 1.998 2.001 . 0 0 "[ . 1 . 2]" 2
356 1 28 LYS HE2 1 30 MET HG2 . . 4.940 3.686 3.685 3.689 . 0 0 "[ . 1 . 2]" 2
357 1 28 LYS HE2 1 30 MET HG3 . . 4.980 4.078 4.056 4.156 . 0 0 "[ . 1 . 2]" 2
358 1 26 LEU HB2 1 28 LYS HE2 . . 4.780 2.798 2.795 2.807 . 0 0 "[ . 1 . 2]" 2
359 1 28 LYS HE2 1 28 LYS HG2 . . 3.880 3.256 3.254 3.257 . 0 0 "[ . 1 . 2]" 2
360 1 28 LYS HE2 1 28 LYS HG3 . . 4.210 4.100 4.099 4.101 . 0 0 "[ . 1 . 2]" 2
361 1 22 TRP H 1 29 CYS HA . . 5.310 4.306 4.302 4.317 . 0 0 "[ . 1 . 2]" 2
362 1 29 CYS HA 1 30 MET H . . 2.840 2.198 2.197 2.201 . 0 0 "[ . 1 . 2]" 2
363 1 22 TRP HE3 1 29 CYS HA . . 4.050 3.010 3.005 3.027 . 0 0 "[ . 1 . 2]" 2
364 1 22 TRP HA 1 29 CYS HA . . 3.010 2.381 2.379 2.385 . 0 0 "[ . 1 . 2]" 2
365 1 22 TRP HB2 1 29 CYS HA . . 4.430 3.275 3.272 3.279 . 0 0 "[ . 1 . 2]" 2
366 1 29 CYS HA 1 30 MET HG2 . . 4.550 4.380 4.377 4.385 . 0 0 "[ . 1 . 2]" 2
367 1 29 CYS HA 1 30 MET HB2 . . 4.780 4.519 4.518 4.522 . 0 0 "[ . 1 . 2]" 2
368 1 20 SER HB3 1 29 CYS HB2 . . 4.680 4.683 4.681 4.685 0.005 9 0 "[ . 1 . 2]" 2
369 1 28 LYS HA 1 29 CYS HB2 . . 4.760 4.518 4.508 4.525 . 0 0 "[ . 1 . 2]" 2
370 1 29 CYS HB2 1 30 MET H . . 4.650 4.550 4.546 4.554 . 0 0 "[ . 1 . 2]" 2
371 1 30 MET HA 1 30 MET HG2 . . 3.910 2.731 2.719 2.776 . 0 0 "[ . 1 . 2]" 2
372 1 29 CYS HB3 1 30 MET HA . . 5.230 4.842 4.838 4.847 . 0 0 "[ . 1 . 2]" 2
373 1 28 LYS HG3 1 30 MET HG2 . . 3.940 3.335 3.317 3.345 . 0 0 "[ . 1 . 2]" 2
374 1 30 MET HG3 1 43 PHE QD . . 4.240 3.094 3.073 3.152 . 0 0 "[ . 1 . 2]" 2
375 1 30 MET HG3 1 43 PHE HZ . . 4.900 4.148 3.931 4.200 . 0 0 "[ . 1 . 2]" 2
376 1 30 MET HG3 1 43 PHE QE . . 4.040 3.362 3.221 3.405 . 0 0 "[ . 1 . 2]" 2
377 1 30 MET HB2 1 30 MET ME . . 3.850 3.776 3.720 3.791 . 0 0 "[ . 1 . 2]" 2
378 1 30 MET HB3 1 30 MET ME . . 2.990 2.991 2.982 2.993 0.003 16 0 "[ . 1 . 2]" 2
379 1 30 MET HA 1 30 MET ME . . 4.370 4.188 4.129 4.201 . 0 0 "[ . 1 . 2]" 2
380 1 30 MET ME 1 43 PHE QD . . 4.530 3.444 3.412 3.629 . 0 0 "[ . 1 . 2]" 2
381 1 30 MET ME 1 43 PHE HZ . . 3.590 2.300 2.185 2.560 . 0 0 "[ . 1 . 2]" 2
382 1 30 MET ME 1 43 PHE QE . . 3.330 2.341 2.281 2.572 . 0 0 "[ . 1 . 2]" 2
383 1 31 ASP HA 1 32 CYS HB2 . . 4.500 4.220 4.217 4.224 . 0 0 "[ . 1 . 2]" 2
384 1 19 GLY HA3 1 32 CYS HB2 . . 5.000 4.171 3.948 4.233 . 0 0 "[ . 1 . 2]" 2
385 1 32 CYS HB2 1 33 ALA HA . . 5.370 5.333 5.310 5.356 . 0 0 "[ . 1 . 2]" 2
386 1 32 CYS HB2 1 33 ALA MB . . 5.220 4.984 4.950 5.019 . 0 0 "[ . 1 . 2]" 2
387 1 33 ALA MB 1 35 CYS H . . 4.470 4.376 4.349 4.387 . 0 0 "[ . 1 . 2]" 2
388 1 31 ASP HB3 1 33 ALA MB . . 4.490 2.983 2.761 3.228 . 0 0 "[ . 1 . 2]" 2
389 1 31 ASP HB2 1 33 ALA MB . . 4.490 4.289 4.183 4.367 . 0 0 "[ . 1 . 2]" 2
390 1 33 ALA MB 1 34 SER HA . . 4.340 3.837 3.773 3.900 . 0 0 "[ . 1 . 2]" 2
391 1 34 SER HA 1 37 ALA MB . . 4.680 3.915 3.826 4.039 . 0 0 "[ . 1 . 2]" 2
392 1 30 MET ME 1 34 SER HB2 . . 5.080 3.658 3.568 3.895 . 0 0 "[ . 1 . 2]" 2
393 1 30 MET ME 1 34 SER HB3 . . 5.080 3.168 3.058 3.315 . 0 0 "[ . 1 . 2]" 2
394 1 34 SER HB2 1 43 PHE QE . . 4.440 2.269 2.117 2.398 . 0 0 "[ . 1 . 2]" 2
395 1 34 SER HB2 1 35 CYS H . . 4.710 2.984 2.966 3.013 . 0 0 "[ . 1 . 2]" 2
396 1 34 SER HB3 1 35 CYS H . . 4.710 3.940 3.844 4.054 . 0 0 "[ . 1 . 2]" 2
397 1 34 SER HB3 1 43 PHE QE . . 4.440 3.003 2.809 3.206 . 0 0 "[ . 1 . 2]" 2
398 1 34 SER HB3 1 43 PHE HZ . . 4.300 3.477 3.282 3.658 . 0 0 "[ . 1 . 2]" 2
399 1 35 CYS HA 1 39 PRO HD3 . . 4.730 4.266 4.245 4.285 . 0 0 "[ . 1 . 2]" 2
400 1 35 CYS HA 1 39 PRO HB3 . . 5.000 4.498 4.463 4.546 . 0 0 "[ . 1 . 2]" 2
401 1 18 ARG HA 1 18 ARG HG3 . . 4.100 3.021 2.054 4.096 . 0 0 "[ . 1 . 2]" 2
402 1 35 CYS HA 1 37 ALA MB . . 5.300 5.116 5.072 5.167 . 0 0 "[ . 1 . 2]" 2
403 1 35 CYS HB3 1 39 PRO HB2 . . 4.970 4.970 4.968 4.971 0.001 1 0 "[ . 1 . 2]" 2
404 1 35 CYS HA 1 35 CYS HB3 . . 2.870 2.588 2.566 2.593 . 0 0 "[ . 1 . 2]" 2
405 1 36 ARG HA 1 36 ARG HG3 . . 3.780 3.304 2.176 3.771 . 0 0 "[ . 1 . 2]" 2
406 1 36 ARG HA 1 36 ARG HG2 . . 3.780 2.921 2.119 3.779 . 0 0 "[ . 1 . 2]" 2
407 1 36 ARG HA 1 39 PRO HB3 . . 4.870 4.725 4.689 4.766 . 0 0 "[ . 1 . 2]" 2
408 1 35 CYS HB2 1 36 ARG HA . . 4.910 4.495 4.450 4.506 . 0 0 "[ . 1 . 2]" 2
409 1 35 CYS HB3 1 36 ARG HA . . 5.220 4.323 4.308 4.362 . 0 0 "[ . 1 . 2]" 2
410 1 36 ARG HA 1 36 ARG HD2 . . 5.500 4.418 3.403 5.153 . 0 0 "[ . 1 . 2]" 2
411 1 36 ARG HA 1 36 ARG HD3 . . 5.500 4.374 2.418 5.383 . 0 0 "[ . 1 . 2]" 2
412 1 36 ARG HA 1 39 PRO HD3 . . 5.500 4.564 4.510 4.614 . 0 0 "[ . 1 . 2]" 2
413 1 37 ALA HA 1 39 PRO HD2 . . 4.760 4.452 4.396 4.486 . 0 0 "[ . 1 . 2]" 2
414 1 38 ARG HB3 1 39 PRO HD2 . . 4.690 4.496 4.486 4.510 . 0 0 "[ . 1 . 2]" 2
415 1 35 CYS HA 1 38 ARG HB2 . . 5.060 3.749 3.684 3.826 . 0 0 "[ . 1 . 2]" 2
416 1 35 CYS HA 1 38 ARG HB3 . . 5.500 4.104 4.047 4.183 . 0 0 "[ . 1 . 2]" 2
417 1 38 ARG HB3 1 41 SER HA . . 5.500 4.411 4.083 4.467 . 0 0 "[ . 1 . 2]" 2
418 1 38 ARG HB2 1 38 ARG HD2 . . 3.880 2.541 2.037 3.603 . 0 0 "[ . 1 . 2]" 2
419 1 39 PRO HB2 1 40 HIS HA . . 4.890 4.361 4.354 4.366 . 0 0 "[ . 1 . 2]" 2
420 1 35 CYS HB3 1 39 PRO HB3 . . 4.400 3.777 3.771 3.785 . 0 0 "[ . 1 . 2]" 2
421 1 37 ALA HA 1 39 PRO HD3 . . 4.310 3.460 3.413 3.511 . 0 0 "[ . 1 . 2]" 2
422 1 38 ARG HA 1 39 PRO HD3 . . 3.320 2.963 2.949 2.983 . 0 0 "[ . 1 . 2]" 2
423 1 38 ARG HA 1 39 PRO HD2 . . 2.960 2.114 2.103 2.128 . 0 0 "[ . 1 . 2]" 2
424 1 39 PRO HD2 1 40 HIS HD2 . . 5.000 4.389 3.994 4.529 . 0 0 "[ . 1 . 2]" 2
425 1 22 TRP HZ3 1 29 CYS HA . . 5.500 4.894 4.889 4.916 . 0 0 "[ . 1 . 2]" 2
426 1 38 ARG HB3 1 40 HIS HE1 . . 5.010 4.841 4.791 4.952 . 0 0 "[ . 1 . 2]" 2
427 1 41 SER HB2 1 43 PHE QD . . 4.310 4.258 4.215 4.310 0.000 17 0 "[ . 1 . 2]" 2
428 1 41 SER HB2 1 43 PHE QE . . 4.050 3.506 3.458 3.643 . 0 0 "[ . 1 . 2]" 2
429 1 41 SER HB2 1 44 CYS H . . 4.350 3.114 2.992 3.300 . 0 0 "[ . 1 . 2]" 2
430 1 41 SER HB3 1 43 PHE QE . . 4.050 3.036 3.002 3.123 . 0 0 "[ . 1 . 2]" 2
431 1 41 SER HB3 1 43 PHE QD . . 4.310 3.348 3.317 3.408 . 0 0 "[ . 1 . 2]" 2
432 1 42 ASP HA 1 45 LEU MD1 . . 4.350 3.544 3.107 4.098 . 0 0 "[ . 1 . 2]" 2
433 1 42 ASP HA 1 45 LEU HG . . 5.100 4.702 4.258 4.996 . 0 0 "[ . 1 . 2]" 2
434 1 42 ASP HA 1 44 CYS H . . 4.810 4.108 4.087 4.122 . 0 0 "[ . 1 . 2]" 2
435 1 25 ASP H 1 42 ASP HB2 . . 5.500 4.527 4.517 4.537 . 0 0 "[ . 1 . 2]" 2
436 1 25 ASP H 1 42 ASP HB3 . . 5.500 5.136 5.092 5.194 . 0 0 "[ . 1 . 2]" 2
437 1 21 SER HB2 1 43 PHE HA . . 4.760 3.903 2.641 4.165 . 0 0 "[ . 1 . 2]" 2
438 1 23 SER HB2 1 43 PHE HA . . 5.200 4.288 4.255 4.319 . 0 0 "[ . 1 . 2]" 2
439 1 43 PHE HA 1 43 PHE QD . . 4.180 3.724 3.719 3.726 . 0 0 "[ . 1 . 2]" 2
440 1 43 PHE HA 1 45 LEU H . . 4.980 4.709 4.642 4.768 . 0 0 "[ . 1 . 2]" 2
441 1 30 MET HB2 1 43 PHE HB3 . . 4.900 3.504 3.464 3.656 . 0 0 "[ . 1 . 2]" 2
442 1 30 MET HG3 1 43 PHE HB3 . . 5.030 3.750 3.706 3.900 . 0 0 "[ . 1 . 2]" 2
443 1 23 SER HB2 1 43 PHE HB3 . . 3.440 2.047 2.001 2.090 . 0 0 "[ . 1 . 2]" 2
444 1 23 SER HA 1 43 PHE HB3 . . 4.020 3.172 3.038 3.199 . 0 0 "[ . 1 . 2]" 2
445 1 30 MET HB2 1 43 PHE HB2 . . 4.810 2.768 2.724 2.885 . 0 0 "[ . 1 . 2]" 2
446 1 30 MET HG3 1 43 PHE HB2 . . 5.330 3.983 3.945 4.140 . 0 0 "[ . 1 . 2]" 2
447 1 21 SER HB2 1 43 PHE HB2 . . 3.920 3.383 2.189 3.632 . 0 0 "[ . 1 . 2]" 2
448 1 23 SER HB2 1 43 PHE HB2 . . 4.200 3.549 3.447 3.609 . 0 0 "[ . 1 . 2]" 2
449 1 21 SER HB3 1 43 PHE HB2 . . 3.920 2.305 2.037 3.584 . 0 0 "[ . 1 . 2]" 2
450 1 21 SER HA 1 43 PHE HB2 . . 4.790 4.394 4.301 4.446 . 0 0 "[ . 1 . 2]" 2
451 1 23 SER H 1 43 PHE HB2 . . 5.330 4.523 4.367 4.563 . 0 0 "[ . 1 . 2]" 2
452 1 30 MET HB2 1 43 PHE QD . . 4.570 3.240 3.129 3.374 . 0 0 "[ . 1 . 2]" 2
453 1 30 MET HB3 1 43 PHE QD . . 5.220 3.478 3.441 3.658 . 0 0 "[ . 1 . 2]" 2
454 1 43 PHE QD 1 44 CYS HB2 . . 5.500 3.610 3.533 3.688 . 0 0 "[ . 1 . 2]" 2
455 1 30 MET HB2 1 43 PHE QE . . 4.610 4.245 4.018 4.330 . 0 0 "[ . 1 . 2]" 2
456 1 30 MET HB3 1 43 PHE QE . . 4.370 3.617 3.372 3.804 . 0 0 "[ . 1 . 2]" 2
457 1 30 MET HB2 1 43 PHE HZ . . 5.360 5.314 5.045 5.363 0.003 8 0 "[ . 1 . 2]" 2
458 1 30 MET HB3 1 43 PHE HZ . . 4.870 4.547 4.248 4.649 . 0 0 "[ . 1 . 2]" 2
459 1 26 LEU MD1 1 43 PHE HZ . . 5.500 5.454 5.399 5.501 0.001 18 0 "[ . 1 . 2]" 2
460 1 34 SER HB2 1 43 PHE HZ . . 4.300 3.911 3.636 4.067 . 0 0 "[ . 1 . 2]" 2
461 1 44 CYS HA 1 47 CYS HB3 . . 3.380 3.380 3.376 3.381 0.001 16 0 "[ . 1 . 2]" 2
462 1 43 PHE QD 1 44 CYS HA . . 4.420 2.864 2.821 2.893 . 0 0 "[ . 1 . 2]" 2
463 1 44 CYS HA 1 46 GLY H . . 4.860 4.388 4.367 4.428 . 0 0 "[ . 1 . 2]" 2
464 1 45 LEU HA 1 48 ALA MB . . 4.150 4.150 4.145 4.152 0.002 16 0 "[ . 1 . 2]" 2
465 1 45 LEU HA 1 47 CYS H . . 4.730 4.168 4.158 4.172 . 0 0 "[ . 1 . 2]" 2
466 1 45 LEU H 1 45 LEU HB3 . . 4.080 3.585 3.560 3.594 . 0 0 "[ . 1 . 2]" 2
467 1 45 LEU HB2 1 45 LEU MD1 . . 3.330 2.219 1.995 2.435 . 0 0 "[ . 1 . 2]" 2
468 1 45 LEU HB3 1 45 LEU MD1 . . 3.610 2.493 2.242 2.690 . 0 0 "[ . 1 . 2]" 2
469 1 44 CYS HB3 1 45 LEU MD1 . . 4.670 4.231 3.826 4.634 . 0 0 "[ . 1 . 2]" 2
470 1 45 LEU HB3 1 45 LEU MD2 . . 3.420 2.212 2.006 2.391 . 0 0 "[ . 1 . 2]" 2
471 1 45 LEU HA 1 45 LEU MD2 . . 3.210 2.294 1.988 2.648 . 0 0 "[ . 1 . 2]" 2
472 1 46 GLY H 1 47 CYS HA . . 5.350 5.080 5.072 5.096 . 0 0 "[ . 1 . 2]" 2
473 1 44 CYS HA 1 47 CYS HB2 . . 3.560 3.484 3.452 3.495 . 0 0 "[ . 1 . 2]" 2
474 1 47 CYS HB3 1 48 ALA HA . . 5.050 4.406 4.405 4.407 . 0 0 "[ . 1 . 2]" 2
475 1 47 CYS HB2 1 48 ALA HA . . 5.500 5.541 5.540 5.541 0.041 14 0 "[ . 1 . 2]" 2
476 1 23 SER HB3 1 30 MET HB2 . . 5.500 5.504 5.502 5.506 0.006 14 0 "[ . 1 . 2]" 2
477 1 45 LEU HA 1 45 LEU MD1 . . 3.930 3.891 3.824 3.924 . 0 0 "[ . 1 . 2]" 2
478 1 45 LEU HA 1 45 LEU HG . . 4.190 2.932 2.757 3.224 . 0 0 "[ . 1 . 2]" 2
479 1 21 SER HB3 1 43 PHE HA . . 4.760 3.647 3.533 4.112 . 0 0 "[ . 1 . 2]" 2
480 1 42 ASP HA 1 43 PHE HA . . 4.920 4.765 4.760 4.772 . 0 0 "[ . 1 . 2]" 2
481 1 42 ASP HB2 1 43 PHE HA . . 5.500 4.412 4.346 4.472 . 0 0 "[ . 1 . 2]" 2
482 1 42 ASP HB3 1 43 PHE HA . . 5.500 4.191 4.141 4.250 . 0 0 "[ . 1 . 2]" 2
483 1 41 SER HB2 1 43 PHE HZ . . 5.090 3.556 3.453 3.718 . 0 0 "[ . 1 . 2]" 2
484 1 41 SER HB3 1 43 PHE HZ . . 5.090 3.446 3.366 3.591 . 0 0 "[ . 1 . 2]" 2
485 1 38 ARG HA 1 38 ARG HG3 . . 4.150 2.454 2.146 3.623 . 0 0 "[ . 1 . 2]" 2
486 1 28 LYS HG2 1 30 MET HG2 . . 3.390 2.176 2.160 2.184 . 0 0 "[ . 1 . 2]" 2
487 1 30 MET H 1 30 MET ME . . 5.140 5.144 5.142 5.145 0.005 1 0 "[ . 1 . 2]" 2
488 1 16 CYS HB3 1 29 CYS HB2 . . 4.330 4.264 4.160 4.301 . 0 0 "[ . 1 . 2]" 2
489 1 15 PRO HG2 1 22 TRP HE3 . . 5.070 3.965 3.902 4.084 . 0 0 "[ . 1 . 2]" 2
490 1 32 CYS HB2 1 47 CYS HB3 . . 4.860 4.817 4.805 4.829 . 0 0 "[ . 1 . 2]" 2
491 1 32 CYS HB2 1 47 CYS HB2 . . 4.730 4.433 4.384 4.489 . 0 0 "[ . 1 . 2]" 2
492 1 40 HIS HA 1 44 CYS HB3 . . 5.070 4.286 4.222 4.396 . 0 0 "[ . 1 . 2]" 2
493 1 35 CYS H 1 43 PHE QE . . 5.140 3.993 3.973 4.032 . 0 0 "[ . 1 . 2]" 2
494 1 24 ALA HA 1 27 ASP HA . . 4.010 3.134 3.130 3.141 . 0 0 "[ . 1 . 2]" 2
495 1 31 ASP HA 1 32 CYS HB3 . . 5.500 5.288 5.261 5.304 . 0 0 "[ . 1 . 2]" 2
496 1 8 GLU H 1 8 GLU QB . . 3.600 2.633 2.137 3.370 . 0 0 "[ . 1 . 2]" 2
497 1 8 GLU H 1 8 GLU QG . . 4.800 3.243 2.007 4.330 . 0 0 "[ . 1 . 2]" 2
498 1 8 GLU QB 1 9 GLN H . . 3.860 3.107 2.108 3.849 . 0 0 "[ . 1 . 2]" 2
499 1 8 GLU QB 1 10 ALA H . . 4.980 3.997 2.878 4.928 . 0 0 "[ . 1 . 2]" 2
500 1 8 GLU QG 1 9 GLN H . . 5.210 3.695 2.088 4.829 . 0 0 "[ . 1 . 2]" 2
501 1 10 ALA HA 1 11 PRO QG . . 4.820 4.069 4.068 4.069 . 0 0 "[ . 1 . 2]" 2
502 1 10 ALA MB 1 11 PRO QD . . 3.190 2.015 1.929 2.066 . 0 0 "[ . 1 . 2]" 2
503 1 11 PRO QB 1 15 PRO HA . . 3.710 2.980 2.031 3.691 . 0 0 "[ . 1 . 2]" 2
504 1 11 PRO QB 1 15 PRO QD . . 4.840 3.803 2.936 4.593 . 0 0 "[ . 1 . 2]" 2
505 1 11 PRO QB 1 16 CYS H . . 5.340 4.142 3.093 4.984 . 0 0 "[ . 1 . 2]" 2
506 1 11 PRO QG 1 15 PRO HA . . 3.750 2.141 1.931 2.400 . 0 0 "[ . 1 . 2]" 2
507 1 11 PRO QG 1 16 CYS H . . 4.330 3.815 2.487 4.302 . 0 0 "[ . 1 . 2]" 2
508 1 11 PRO QD 1 15 PRO HA . . 4.500 3.967 3.322 4.406 . 0 0 "[ . 1 . 2]" 2
509 1 11 PRO QD 1 15 PRO QB . . 4.610 3.738 2.820 4.607 . 0 0 "[ . 1 . 2]" 2
510 1 14 ALA HA 1 15 PRO QD . . 3.000 2.089 2.052 2.092 . 0 0 "[ . 1 . 2]" 2
511 1 14 ALA MB 1 15 PRO QD . . 3.760 3.515 3.500 3.518 . 0 0 "[ . 1 . 2]" 2
512 1 15 PRO QB 1 16 CYS H . . 4.050 3.911 3.891 3.913 . 0 0 "[ . 1 . 2]" 2
513 1 15 PRO QD 1 16 CYS H . . 4.830 4.453 4.450 4.498 . 0 0 "[ . 1 . 2]" 2
514 1 18 ARG HA 1 18 ARG QG . . 3.560 2.489 2.014 3.356 . 0 0 "[ . 1 . 2]" 2
515 1 19 GLY QA 1 32 CYS H . . 4.590 3.905 3.826 3.940 . 0 0 "[ . 1 . 2]" 2
516 1 19 GLY QA 1 32 CYS HB2 . . 4.270 3.198 3.015 3.262 . 0 0 "[ . 1 . 2]" 2
517 1 19 GLY QA 1 32 CYS HB3 . . 5.340 4.282 4.062 4.365 . 0 0 "[ . 1 . 2]" 2
518 1 21 SER H 1 21 SER QB . . 3.190 2.678 2.582 3.192 0.002 16 0 "[ . 1 . 2]" 2
519 1 21 SER QB 1 43 PHE HA . . 4.040 3.252 2.611 3.390 . 0 0 "[ . 1 . 2]" 2
520 1 21 SER QB 1 43 PHE HB2 . . 3.200 2.083 2.026 2.177 . 0 0 "[ . 1 . 2]" 2
521 1 21 SER QB 1 43 PHE HB3 . . 4.120 3.622 3.413 3.685 . 0 0 "[ . 1 . 2]" 2
522 1 21 SER QB 1 43 PHE QD . . 3.570 3.124 3.030 3.575 0.005 15 0 "[ . 1 . 2]" 2
523 1 21 SER QB 1 47 CYS HA . . 4.280 2.079 2.033 2.099 . 0 0 "[ . 1 . 2]" 2
524 1 22 TRP HE1 1 27 ASP QB . . 5.340 4.534 4.410 5.075 . 0 0 "[ . 1 . 2]" 2
525 1 22 TRP HZ2 1 27 ASP QB . . 4.370 2.494 2.385 3.168 . 0 0 "[ . 1 . 2]" 2
526 1 22 TRP HH2 1 27 ASP QB . . 4.950 2.935 2.894 3.044 . 0 0 "[ . 1 . 2]" 2
527 1 23 SER HB3 1 28 LYS QD . . 4.420 3.715 3.711 3.717 . 0 0 "[ . 1 . 2]" 2
528 1 24 ALA H 1 42 ASP QB . . 4.710 4.071 4.036 4.109 . 0 0 "[ . 1 . 2]" 2
529 1 25 ASP H 1 42 ASP QB . . 4.750 4.246 4.228 4.265 . 0 0 "[ . 1 . 2]" 2
530 1 25 ASP HB2 1 42 ASP QB . . 4.510 3.886 3.883 3.891 . 0 0 "[ . 1 . 2]" 2
531 1 25 ASP HB3 1 42 ASP QB . . 5.340 5.340 5.337 5.343 0.003 17 0 "[ . 1 . 2]" 2
532 1 26 LEU HA 1 27 ASP QB . . 4.520 4.339 3.849 4.472 . 0 0 "[ . 1 . 2]" 2
533 1 26 LEU HB2 1 28 LYS QD . . 3.610 2.017 2.012 2.018 . 0 0 "[ . 1 . 2]" 2
534 1 26 LEU HB3 1 28 LYS QD . . 2.870 2.155 2.153 2.156 . 0 0 "[ . 1 . 2]" 2
535 1 26 LEU MD1 1 28 LYS QD . . 3.820 2.630 2.628 2.631 . 0 0 "[ . 1 . 2]" 2
536 1 27 ASP H 1 27 ASP QB . . 3.550 3.402 3.116 3.450 . 0 0 "[ . 1 . 2]" 2
537 1 27 ASP H 1 28 LYS QD . . 4.270 3.062 3.060 3.072 . 0 0 "[ . 1 . 2]" 2
538 1 27 ASP HA 1 28 LYS QD . . 4.920 3.755 3.752 3.756 . 0 0 "[ . 1 . 2]" 2
539 1 30 MET HA 1 31 ASP QB . . 5.340 3.995 3.981 4.037 . 0 0 "[ . 1 . 2]" 2
540 1 31 ASP H 1 31 ASP QB . . 2.780 2.405 2.384 2.422 . 0 0 "[ . 1 . 2]" 2
541 1 31 ASP QB 1 33 ALA H . . 4.440 2.954 2.792 3.215 . 0 0 "[ . 1 . 2]" 2
542 1 31 ASP QB 1 33 ALA MB . . 3.770 2.929 2.724 3.137 . 0 0 "[ . 1 . 2]" 2
543 1 33 ALA MB 1 34 SER QB . . 4.980 4.627 4.566 4.694 . 0 0 "[ . 1 . 2]" 2
544 1 34 SER HA 1 34 SER QB . . 2.600 2.374 2.319 2.416 . 0 0 "[ . 1 . 2]" 2
545 1 34 SER QB 1 37 ALA MB . . 4.460 4.270 4.166 4.398 . 0 0 "[ . 1 . 2]" 2
546 1 34 SER QB 1 38 ARG HB2 . . 4.340 3.355 3.264 3.434 . 0 0 "[ . 1 . 2]" 2
547 1 34 SER QB 1 43 PHE QE . . 3.780 2.201 2.087 2.282 . 0 0 "[ . 1 . 2]" 2
548 1 35 CYS H 1 36 ARG QB . . 4.720 4.593 4.408 4.721 0.001 9 0 "[ . 1 . 2]" 2
549 1 35 CYS HB2 1 36 ARG QB . . 5.180 4.705 4.554 5.014 . 0 0 "[ . 1 . 2]" 2
550 1 36 ARG H 1 36 ARG QB . . 2.700 2.217 2.044 2.354 . 0 0 "[ . 1 . 2]" 2
551 1 36 ARG H 1 36 ARG QG . . 3.570 2.799 2.461 3.570 . 0 0 "[ . 1 . 2]" 2
552 1 36 ARG HA 1 36 ARG QD . . 4.830 3.869 2.369 4.313 . 0 0 "[ . 1 . 2]" 2
553 1 36 ARG QB 1 36 ARG QD . . 3.270 2.123 2.019 2.290 . 0 0 "[ . 1 . 2]" 2
554 1 36 ARG QB 1 37 ALA H . . 4.180 3.129 2.828 3.533 . 0 0 "[ . 1 . 2]" 2
555 1 38 ARG H 1 38 ARG QG . . 3.780 3.554 3.437 3.725 . 0 0 "[ . 1 . 2]" 2
556 1 38 ARG HA 1 38 ARG QG . . 3.630 2.258 2.111 2.621 . 0 0 "[ . 1 . 2]" 2
557 1 38 ARG HB3 1 38 ARG QD . . 3.720 2.681 2.303 3.248 . 0 0 "[ . 1 . 2]" 2
558 1 38 ARG QG 1 40 HIS HE1 . . 4.800 3.233 3.070 4.225 . 0 0 "[ . 1 . 2]" 2
559 1 38 ARG QG 1 41 SER H . . 5.340 5.332 5.273 5.341 0.001 14 0 "[ . 1 . 2]" 2
560 1 38 ARG QD 1 40 HIS HE1 . . 5.340 4.976 2.244 5.334 . 0 0 "[ . 1 . 2]" 2
561 1 39 PRO QG 1 40 HIS H . . 3.870 2.759 2.755 2.780 . 0 0 "[ . 1 . 2]" 2
562 1 39 PRO QG 1 40 HIS HD2 . . 4.990 3.413 3.101 3.531 . 0 0 "[ . 1 . 2]" 2
563 1 40 HIS H 1 40 HIS QB . . 3.490 2.987 2.971 2.994 . 0 0 "[ . 1 . 2]" 2
564 1 41 SER H 1 41 SER QB . . 2.890 2.375 2.206 2.408 . 0 0 "[ . 1 . 2]" 2
565 1 41 SER QB 1 43 PHE H . . 3.410 2.933 2.897 3.001 . 0 0 "[ . 1 . 2]" 2
566 1 41 SER QB 1 43 PHE QD . . 3.580 3.232 3.204 3.283 . 0 0 "[ . 1 . 2]" 2
567 1 41 SER QB 1 43 PHE QE . . 3.280 2.863 2.829 2.913 . 0 0 "[ . 1 . 2]" 2
568 1 41 SER QB 1 43 PHE HZ . . 4.320 3.116 3.036 3.250 . 0 0 "[ . 1 . 2]" 2
569 1 41 SER QB 1 44 CYS H . . 3.790 2.531 2.459 2.556 . 0 0 "[ . 1 . 2]" 2
570 1 42 ASP H 1 42 ASP QB . . 3.540 2.365 2.324 2.414 . 0 0 "[ . 1 . 2]" 2
571 1 42 ASP HA 1 42 ASP QB . . 2.590 2.416 2.395 2.434 . 0 0 "[ . 1 . 2]" 2
572 1 45 LEU HB3 1 46 GLY QA . . 5.290 4.229 4.108 4.296 . 0 0 "[ . 1 . 2]" 2
573 1 46 GLY H 1 46 GLY QA . . 2.570 2.216 2.213 2.217 . 0 0 "[ . 1 . 2]" 2
574 1 46 GLY QA 1 47 CYS HA . . 4.620 4.083 4.083 4.086 . 0 0 "[ . 1 . 2]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 4
_Distance_constraint_stats_list.Viol_count 80
_Distance_constraint_stats_list.Viol_total 268.652
_Distance_constraint_stats_list.Viol_max 0.213
_Distance_constraint_stats_list.Viol_rms 0.0556
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1679
_Distance_constraint_stats_list.Viol_average_violations_only 0.1679
_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 42 ASP 7.977 0.213 9 0 "[ . 1 . 2]"
1 43 PHE 5.455 0.202 17 0 "[ . 1 . 2]"
1 46 GLY 7.977 0.213 9 0 "[ . 1 . 2]"
1 47 CYS 5.455 0.202 17 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 42 ASP O 1 46 GLY H . . 1.800 2.001 2.000 2.002 0.202 9 0 "[ . 1 . 2]" 3
2 1 42 ASP O 1 46 GLY N . . 2.700 2.898 2.890 2.913 0.213 9 0 "[ . 1 . 2]" 3
3 1 43 PHE O 1 47 CYS H . . 1.800 2.000 1.998 2.002 0.202 17 0 "[ . 1 . 2]" 3
4 1 43 PHE O 1 47 CYS N . . 2.700 2.773 2.765 2.779 0.079 18 0 "[ . 1 . 2]" 3
stop_
save_
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