NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
429352 |
2jm2   |
7262 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2jm2
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 3
_Distance_constraint_stats_list.Viol_count 44
_Distance_constraint_stats_list.Viol_total 1.754
_Distance_constraint_stats_list.Viol_max 0.007
_Distance_constraint_stats_list.Viol_rms 0.0015
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0015
_Distance_constraint_stats_list.Viol_average_violations_only 0.0020
_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 5 CYS 0.024 0.003 6 0 "[ . 1 . 2]"
1 8 CYS 0.024 0.003 6 0 "[ . 1 . 2]"
1 16 CYS 0.032 0.007 16 0 "[ . 1 . 2]"
1 20 CYS 0.032 0.007 16 0 "[ . 1 . 2]"
1 33 CYS 0.032 0.004 6 0 "[ . 1 . 2]"
1 39 CYS 0.032 0.004 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 5 CYS SG 1 8 CYS SG 2.020 . 2.020 2.021 2.018 2.023 0.003 6 0 "[ . 1 . 2]" 1
2 1 16 CYS SG 1 20 CYS SG 2.020 . 2.020 2.021 2.017 2.027 0.007 16 0 "[ . 1 . 2]" 1
3 1 33 CYS SG 1 39 CYS SG 2.020 . 2.020 2.021 2.017 2.024 0.004 6 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 1
_Distance_constraint_stats_list.Viol_count 1
_Distance_constraint_stats_list.Viol_total 3.446
_Distance_constraint_stats_list.Viol_max 0.172
_Distance_constraint_stats_list.Viol_rms 0.0390
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0086
_Distance_constraint_stats_list.Viol_average_violations_only 0.1723
_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 16 CYS 0.172 0.172 11 0 "[ . 1 . 2]"
1 20 CYS 0.172 0.172 11 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 QB 1 20 CYS H 4.500 . 4.500 3.619 2.682 4.672 0.172 11 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 71
_Distance_constraint_stats_list.Viol_count 469
_Distance_constraint_stats_list.Viol_total 1886.033
_Distance_constraint_stats_list.Viol_max 0.845
_Distance_constraint_stats_list.Viol_rms 0.1311
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0664
_Distance_constraint_stats_list.Viol_average_violations_only 0.2011
_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 2 LEU 1.760 0.180 1 0 "[ . 1 . 2]"
1 3 ALA 2.088 0.181 17 0 "[ . 1 . 2]"
1 4 ARG 3.391 0.369 19 0 "[ . 1 . 2]"
1 5 CYS 0.386 0.173 19 0 "[ . 1 . 2]"
1 6 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 CYS 4.043 0.473 15 0 "[ . 1 . 2]"
1 10 GLN 11.259 0.835 14 9 "[ - ** ** +. ** *]"
1 12 VAL 2.325 0.490 19 0 "[ . 1 . 2]"
1 13 GLN 1.745 0.312 11 0 "[ . 1 . 2]"
1 14 ALA 0.017 0.008 9 0 "[ . 1 . 2]"
1 16 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 CYS 0.165 0.165 13 0 "[ . 1 . 2]"
1 21 VAL 2.791 0.632 14 4 "[ -. 1 +.** 2]"
1 22 GLU 8.092 0.451 6 0 "[ . 1 . 2]"
1 23 GLU 3.342 0.363 19 0 "[ . 1 . 2]"
1 24 GLU 3.419 0.621 15 1 "[ . 1 + 2]"
1 27 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 ALA 3.074 0.182 15 0 "[ . 1 . 2]"
1 31 GLU 4.249 0.550 6 1 "[ .+ 1 . 2]"
1 34 ALA 4.319 0.252 11 0 "[ . 1 . 2]"
1 35 GLU 1.310 0.490 3 0 "[ . 1 . 2]"
1 37 GLU 4.535 0.649 15 1 "[ . 1 + 2]"
1 38 GLY 2.683 0.239 10 0 "[ . 1 . 2]"
1 39 CYS 0.323 0.169 1 0 "[ . 1 . 2]"
1 40 LEU 4.368 0.398 2 0 "[ . 1 . 2]"
1 41 ARG 13.295 0.845 4 8 "[* +.* - * ** *]"
1 42 ARG 6.028 0.748 17 3 "[ . 1 - . + *]"
1 43 GLU 3.798 0.476 14 0 "[ . 1 . 2]"
1 44 GLY 1.499 0.266 18 0 "[ . 1 . 2]"
1 45 GLN 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 18 GLY H 1 18 GLY HA2 3.130 . 3.130 2.590 2.346 2.992 . 0 0 "[ . 1 . 2]" 3
2 1 22 GLU H 1 22 GLU HA 2.800 . 2.800 2.941 2.898 2.975 0.175 9 0 "[ . 1 . 2]" 3
3 1 2 LEU H 1 2 LEU HA 2.800 . 2.800 2.756 2.352 2.980 0.180 1 0 "[ . 1 . 2]" 3
4 1 44 GLY H 1 44 GLY HA3 2.730 . 2.730 2.684 2.353 2.996 0.266 18 0 "[ . 1 . 2]" 3
5 1 43 GLU H 1 43 GLU HA 2.800 . 2.800 2.753 2.351 2.977 0.177 1 0 "[ . 1 . 2]" 3
6 1 13 GLN H 1 13 GLN HA 2.800 . 2.800 2.782 2.349 2.980 0.180 3 0 "[ . 1 . 2]" 3
7 1 3 ALA H 1 3 ALA HA 2.800 . 2.800 2.837 2.351 2.981 0.181 17 0 "[ . 1 . 2]" 3
8 1 4 ARG H 1 4 ARG HA 2.800 . 2.800 2.808 2.348 2.979 0.179 17 0 "[ . 1 . 2]" 3
9 1 42 ARG H 1 42 ARG HA 2.800 . 2.800 2.851 2.332 2.978 0.178 10 0 "[ . 1 . 2]" 3
10 1 30 ALA H 1 30 ALA HA 2.800 . 2.800 2.954 2.907 2.982 0.182 15 0 "[ . 1 . 2]" 3
11 1 14 ALA H 1 14 ALA HA 3.000 . 3.000 2.889 2.351 3.008 0.008 9 0 "[ . 1 . 2]" 3
12 1 10 GLN H 1 10 GLN HA 2.800 . 2.800 2.780 2.361 2.978 0.178 2 0 "[ . 1 . 2]" 3
13 1 40 LEU H 1 40 LEU HA 2.800 . 2.800 2.743 2.350 2.980 0.180 7 0 "[ . 1 . 2]" 3
14 1 41 ARG H 1 41 ARG HA 2.800 . 2.800 2.704 2.349 2.980 0.180 13 0 "[ . 1 . 2]" 3
15 1 31 GLU H 1 31 GLU HA 2.800 . 2.800 2.926 2.904 2.979 0.179 5 0 "[ . 1 . 2]" 3
16 1 27 GLY H 1 27 GLY QA 3.600 . 3.600 2.353 2.236 2.543 . 0 0 "[ . 1 . 2]" 3
17 1 37 GLU H 1 37 GLU HA 2.840 . 2.840 2.937 2.906 2.988 0.148 20 0 "[ . 1 . 2]" 3
18 1 38 GLY H 1 38 GLY HA3 2.800 . 2.800 2.668 2.349 2.994 0.194 14 0 "[ . 1 . 2]" 3
19 1 38 GLY H 1 38 GLY HA2 2.760 . 2.760 2.665 2.342 2.999 0.239 10 0 "[ . 1 . 2]" 3
20 1 19 GLY H 1 19 GLY HA2 3.020 . 3.020 2.755 2.365 2.978 . 0 0 "[ . 1 . 2]" 3
21 1 19 GLY H 1 19 GLY HA3 3.130 . 3.130 2.770 2.347 2.997 . 0 0 "[ . 1 . 2]" 3
22 1 34 ALA H 1 34 ALA HA 2.760 . 2.760 2.976 2.926 3.012 0.252 11 0 "[ . 1 . 2]" 3
23 1 23 GLU H 1 23 GLU HA 2.800 . 2.800 2.797 2.348 2.977 0.177 17 0 "[ . 1 . 2]" 3
24 1 24 GLU H 1 24 GLU HA 2.800 . 2.800 2.767 2.324 2.978 0.178 11 0 "[ . 1 . 2]" 3
25 1 35 GLU H 1 35 GLU HB3 3.690 . 3.690 3.378 2.615 3.784 0.094 7 0 "[ . 1 . 2]" 3
26 1 35 GLU H 1 35 GLU HB2 3.240 . 3.240 2.556 2.130 3.730 0.490 3 0 "[ . 1 . 2]" 3
27 1 21 VAL H 1 21 VAL HB 3.060 . 3.060 2.973 2.496 3.692 0.632 14 4 "[ -. 1 +.** 2]" 3
28 1 20 CYS H 1 20 CYS HB3 4.060 . 4.060 3.292 2.698 3.761 . 0 0 "[ . 1 . 2]" 3
29 1 20 CYS H 1 20 CYS HB2 3.540 . 3.540 2.483 2.108 3.705 0.165 13 0 "[ . 1 . 2]" 3
30 1 22 GLU H 1 22 GLU HB3 3.130 . 3.130 3.318 2.803 3.581 0.451 6 0 "[ . 1 . 2]" 3
31 1 22 GLU H 1 22 GLU HB2 3.130 . 3.130 2.308 2.047 3.532 0.402 17 0 "[ . 1 . 2]" 3
32 1 43 GLU H 1 43 GLU QB . . 2.730 2.576 1.998 3.206 0.476 14 0 "[ . 1 . 2]" 3
33 1 13 GLN H 1 13 GLN QB . . 3.000 2.433 1.961 3.312 0.312 11 0 "[ . 1 . 2]" 3
34 1 4 ARG H 1 4 ARG HB3 3.690 . 3.690 3.407 2.639 4.059 0.369 19 0 "[ . 1 . 2]" 3
35 1 4 ARG H 1 4 ARG HB2 3.840 . 3.840 3.059 2.147 3.941 0.101 4 0 "[ . 1 . 2]" 3
36 1 42 ARG H 1 42 ARG HB3 3.280 . 3.280 3.255 2.670 4.028 0.748 17 3 "[ . 1 - . + *]" 3
37 1 42 ARG H 1 42 ARG HB2 3.470 . 3.470 2.731 2.095 3.689 0.219 14 0 "[ . 1 . 2]" 3
38 1 5 CYS H 1 5 CYS HB2 3.720 . 3.720 3.371 2.120 3.893 0.173 19 0 "[ . 1 . 2]" 3
39 1 5 CYS H 1 5 CYS HB3 3.580 . 3.580 2.780 2.111 3.364 . 0 0 "[ . 1 . 2]" 3
40 1 10 GLN H 1 10 GLN HB2 3.320 . 3.320 2.973 1.990 4.000 0.680 5 4 "[ + *- . *]" 3
41 1 10 GLN H 1 10 GLN HB3 3.240 . 3.240 3.526 2.910 4.075 0.835 14 5 "[ - .* 1 +. ** 2]" 3
42 1 40 LEU H 1 40 LEU QB 3.860 . 3.860 2.499 1.954 3.274 . 0 0 "[ . 1 . 2]" 3
43 1 41 ARG H 1 41 ARG HB2 3.500 . 3.500 3.152 2.398 4.031 0.531 10 1 "[ . + . 2]" 3
44 1 41 ARG H 1 41 ARG HB3 3.210 . 3.210 3.609 2.623 4.055 0.845 4 7 "[* +.* 1 * -* *]" 3
45 1 31 GLU H 1 31 GLU HB3 3.350 . 3.350 2.670 2.116 3.722 0.372 6 0 "[ . 1 . 2]" 3
46 1 31 GLU H 1 31 GLU HB2 3.210 . 3.210 2.725 1.981 3.760 0.550 6 1 "[ .+ 1 . 2]" 3
47 1 37 GLU H 1 37 GLU HB3 3.800 . 3.800 2.903 2.423 3.499 . 0 0 "[ . 1 . 2]" 3
48 1 37 GLU H 1 37 GLU HB2 3.170 . 3.170 2.670 1.972 3.819 0.649 15 1 "[ . 1 + 2]" 3
49 1 16 CYS H 1 16 CYS QB 3.470 . 3.470 2.600 2.112 3.117 . 0 0 "[ . 1 . 2]" 3
50 1 39 CYS H 1 39 CYS QB . . 3.130 2.558 2.014 3.299 0.169 1 0 "[ . 1 . 2]" 3
51 1 12 VAL H 1 12 VAL HB 3.280 . 3.280 3.076 2.441 3.770 0.490 19 0 "[ . 1 . 2]" 3
52 1 8 CYS H 1 8 CYS HB3 3.170 . 3.170 3.153 2.355 3.643 0.473 15 0 "[ . 1 . 2]" 3
53 1 8 CYS H 1 8 CYS HB2 3.800 . 3.800 3.053 2.062 3.956 0.156 8 0 "[ . 1 . 2]" 3
54 1 45 GLN H 1 45 GLN HB3 4.060 . 4.060 3.412 2.761 3.780 . 0 0 "[ . 1 . 2]" 3
55 1 23 GLU H 1 23 GLU QB 2.950 . 2.950 2.711 2.019 3.313 0.363 19 0 "[ . 1 . 2]" 3
56 1 24 GLU H 1 24 GLU QB . . 2.730 2.551 2.049 3.351 0.621 15 1 "[ . 1 + 2]" 3
57 1 41 ARG H 1 41 ARG QG 4.670 . 4.670 3.212 2.139 4.320 . 0 0 "[ . 1 . 2]" 3
58 1 40 LEU H 1 40 LEU MD2 3.980 . 3.980 3.575 1.783 4.378 0.398 2 0 "[ . 1 . 2]" 3
59 1 37 GLU HA 1 37 GLU HB2 2.870 . 2.870 2.664 2.431 2.924 0.054 18 0 "[ . 1 . 2]" 3
60 1 12 VAL HA 1 12 VAL HB 3.100 . 3.100 2.670 2.431 3.047 . 0 0 "[ . 1 . 2]" 3
61 1 16 CYS QB 1 20 CYS HA 3.580 . 3.580 2.854 2.082 3.567 . 0 0 "[ . 1 . 2]" 3
62 1 12 VAL HA 1 13 GLN QG 6.380 . 6.380 5.623 3.217 6.383 0.003 10 0 "[ . 1 . 2]" 3
63 1 41 ARG HA 1 41 ARG HE 5.500 . 5.500 4.732 2.679 5.903 0.403 16 0 "[ . 1 . 2]" 3
64 1 42 ARG HA 1 42 ARG HE 5.500 . 5.500 4.679 3.243 5.610 0.110 17 0 "[ . 1 . 2]" 3
65 1 17 PRO HA 1 17 PRO HD3 4.760 . 4.760 3.664 3.552 3.751 . 0 0 "[ . 1 . 2]" 3
66 1 40 LEU HA 1 40 LEU MD2 4.390 . 4.390 2.643 2.007 3.936 . 0 0 "[ . 1 . 2]" 3
67 1 41 ARG HB2 1 41 ARG HE 5.500 . 5.500 3.733 2.631 5.128 . 0 0 "[ . 1 . 2]" 3
68 1 41 ARG HB3 1 41 ARG HE 5.500 . 5.500 3.683 2.059 4.837 . 0 0 "[ . 1 . 2]" 3
69 1 42 ARG HB3 1 42 ARG HE 5.500 . 5.500 3.639 1.966 4.884 . 0 0 "[ . 1 . 2]" 3
70 1 42 ARG HB2 1 42 ARG HE 5.500 . 5.500 3.795 1.875 4.975 . 0 0 "[ . 1 . 2]" 3
71 1 6 PRO HB3 1 6 PRO HD2 4.350 . 4.350 3.918 3.859 3.953 . 0 0 "[ . 1 . 2]" 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 159
_Distance_constraint_stats_list.Viol_count 716
_Distance_constraint_stats_list.Viol_total 6121.839
_Distance_constraint_stats_list.Viol_max 1.869
_Distance_constraint_stats_list.Viol_rms 0.2495
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0963
_Distance_constraint_stats_list.Viol_average_violations_only 0.4275
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 ALA 1.374 0.574 16 2 "[ .- 1 .+ 2]"
1 4 ARG 8.350 0.604 7 8 "[ * .*+* 1* -* * 2]"
1 5 CYS 7.306 0.604 7 6 "[ * . +* 1* - * 2]"
1 6 PRO 21.652 1.123 2 18 "[ +**********-*.*****]"
1 7 GLY 7.266 0.628 14 12 "[ *-*.* * ** +. ****]"
1 8 CYS 19.498 1.123 2 14 "[ +* ********- .** *]"
1 9 GLY 6.087 0.513 17 1 "[ . 1 . + 2]"
1 10 GLN 7.612 0.562 17 9 "[*** . * 1* - .*+* 2]"
1 11 GLY 2.736 0.358 13 0 "[ . 1 . 2]"
1 12 VAL 14.123 0.593 17 11 "[****. * 1* - .*+* *]"
1 13 GLN 13.344 0.698 3 12 "[**+*. * *1**- . * **]"
1 14 ALA 9.903 0.698 3 7 "[ *+ . * -1** . *2]"
1 15 GLY 1.642 0.404 2 0 "[ . 1 . 2]"
1 16 CYS 24.894 1.869 17 18 "[*****-****** ***+* *]"
1 17 PRO 6.413 0.601 19 5 "[ * . -* 1 * +2]"
1 18 GLY 7.021 0.601 19 5 "[ * . -* 1 * +2]"
1 19 GLY 16.095 0.991 14 16 "[*-* *********+. ***]"
1 20 CYS 57.413 1.869 17 20 [****************+*-*]
1 21 VAL 17.449 0.992 13 11 "[** *. * ***+*.* -2]"
1 22 GLU 7.237 0.542 14 5 "[ *-* * 1 +. 2]"
1 23 GLU 8.363 0.595 16 11 "[ *** * 1 * **+ **-]"
1 24 GLU 3.448 0.595 16 6 "[ . 1 * *+ **-]"
1 25 ASP 20.292 1.194 17 16 "[ ** *****-*** **+**2]"
1 26 GLY 3.493 0.439 1 0 "[ . 1 . 2]"
1 27 GLY 16.799 1.194 17 16 "[ ** *****-*** **+**2]"
1 28 SER 0.020 0.020 5 0 "[ . 1 . 2]"
1 29 PRO 6.209 0.573 18 8 "[ * **1** *.- + 2]"
1 30 ALA 7.440 0.601 5 10 "[ **-+ **1* * .* * 2]"
1 31 GLU 20.155 0.999 7 10 "[ **-**+ 1****. 2]"
1 32 GLY 26.242 1.152 13 16 "[ ********-*+** ***]"
1 33 CYS 4.945 0.526 16 2 "[ . 1 - .+ 2]"
1 34 ALA 2.441 0.517 12 1 "[ . 1 + . 2]"
1 35 GLU 52.663 1.850 16 20 [**************-+****]
1 36 ALA 14.789 0.653 8 8 "[-* *. +** *. *]"
1 37 GLU 39.940 1.751 6 18 "[*****+* -** ********]"
1 38 GLY 33.900 1.850 16 14 "[** . ****** **+***2]"
1 39 CYS 35.151 1.751 6 17 "[* * *+**-** ********]"
1 40 LEU 12.212 0.956 11 10 "[* * . * 1+ -*. ****]"
1 41 ARG 10.485 1.124 1 9 "[+ . - 1****.* **2]"
1 42 ARG 13.936 1.124 1 9 "[+ . - 1*** ** **2]"
1 43 GLU 14.299 0.587 16 5 "[ . 1* * *+ -2]"
1 44 GLY 0.954 0.540 13 1 "[ . 1 + . 2]"
1 45 GLN 6.592 0.517 19 1 "[ . 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 25 ASP H 1 27 GLY H 3.980 . 3.980 4.810 3.776 5.174 1.194 17 16 "[ ** *****-*** **+**2]" 4
2 1 36 ALA H 1 38 GLY H 4.800 . 4.800 4.451 3.692 5.198 0.398 16 0 "[ . 1 . 2]" 4
3 1 35 GLU H 1 38 GLY H 4.000 . 4.000 4.729 2.965 5.850 1.850 16 13 "[ * . ****** *-+***2]" 4
4 1 16 CYS H 1 20 CYS H 5.240 . 5.240 6.469 5.095 7.109 1.869 17 18 "[*****-****** ***+* *]" 4
5 1 29 PRO HA 1 31 GLU H 3.950 . 3.950 4.003 3.484 4.476 0.526 5 4 "[ + 1** -. 2]" 4
6 1 37 GLU HA 1 39 CYS H 4.000 . 4.000 4.902 3.280 5.751 1.751 6 15 "[* * *+* -** *******2]" 4
7 1 33 CYS HA 1 35 GLU H 4.020 . 4.020 3.841 3.332 4.546 0.526 16 1 "[ . 1 .+ 2]" 4
8 1 32 GLY QA 1 34 ALA H 6.190 . 6.190 4.434 3.269 5.291 . 0 0 "[ . 1 . 2]" 4
9 1 21 VAL HA 1 23 GLU H 3.540 . 3.540 3.567 3.441 3.635 0.095 3 0 "[ . 1 . 2]" 4
10 1 35 GLU HA 1 37 GLU H 4.000 . 4.000 4.458 4.153 4.632 0.632 13 11 "[****. 1* + - ****]" 4
11 1 20 CYS HA 1 22 GLU H 4.320 . 4.320 4.122 3.391 4.766 0.446 11 0 "[ . 1 . 2]" 4
12 1 10 GLN HA 1 12 VAL H 3.760 . 3.760 4.089 3.666 4.322 0.562 17 9 "[*** . * 1* - .*+* 2]" 4
13 1 43 GLU HA 1 45 GLN H 4.060 . 4.060 4.344 3.666 4.577 0.517 19 1 "[ . 1 . +2]" 4
14 1 6 PRO HA 1 8 CYS H 3.470 . 3.470 4.168 3.639 4.593 1.123 2 14 "[ +* ********- .** *]" 4
15 1 32 GLY QA 1 35 GLU H 5.750 . 5.750 6.376 4.724 6.902 1.152 13 15 "[ *******-*+** ***]" 4
16 1 16 CYS QB 1 19 GLY H 4.500 . 4.500 3.220 2.398 4.379 . 0 0 "[ . 1 . 2]" 4
17 1 33 CYS QB 1 35 GLU H 5.450 . 5.450 4.488 2.923 5.773 0.323 1 0 "[ . 1 . 2]" 4
18 1 25 ASP QB 1 27 GLY H 6.190 . 6.190 4.540 2.421 5.891 . 0 0 "[ . 1 . 2]" 4
19 1 35 GLU HB2 1 37 GLU H 4.540 . 4.540 3.611 2.658 4.978 0.438 12 0 "[ . 1 . 2]" 4
20 1 36 ALA MB 1 38 GLY H 6.530 . 6.530 4.607 4.196 5.476 . 0 0 "[ . 1 . 2]" 4
21 1 14 ALA MB 1 16 CYS H 6.530 . 6.530 4.231 2.731 5.869 . 0 0 "[ . 1 . 2]" 4
22 1 31 GLU QG 1 34 ALA H 6.380 . 6.380 5.815 4.108 6.424 0.044 4 0 "[ . 1 . 2]" 4
23 1 6 PRO HD2 1 8 CYS H 5.500 . 5.500 5.122 4.272 5.591 0.091 12 0 "[ . 1 . 2]" 4
24 1 6 PRO QG 1 8 CYS H 6.380 . 6.380 5.263 4.421 6.134 . 0 0 "[ . 1 . 2]" 4
25 1 37 GLU QG 1 40 LEU H 6.380 . 6.380 5.495 3.971 6.453 0.073 17 0 "[ . 1 . 2]" 4
26 1 21 VAL QG 1 23 GLU H 7.620 . 7.620 3.899 2.747 4.640 . 0 0 "[ . 1 . 2]" 4
27 1 41 ARG H 1 42 ARG H 3.610 . 3.610 3.597 1.967 4.734 1.124 1 8 "[+ . - 1*** .* **2]" 4
28 1 4 ARG H 1 5 CYS H 4.540 . 4.540 3.786 2.315 4.684 0.144 10 0 "[ . 1 . 2]" 4
29 1 42 ARG H 1 43 GLU H 3.210 . 3.210 2.690 2.014 3.314 0.104 15 0 "[ . 1 . 2]" 4
30 1 7 GLY H 1 8 CYS H 3.580 . 3.580 3.125 1.987 3.597 0.017 14 0 "[ . 1 . 2]" 4
31 1 8 CYS H 1 9 GLY H 4.090 . 4.090 3.653 1.997 4.603 0.513 17 1 "[ . 1 . + 2]" 4
32 1 9 GLY H 1 10 GLN H 4.320 . 4.320 3.539 2.230 4.649 0.329 16 0 "[ . 1 . 2]" 4
33 1 10 GLN H 1 11 GLY H 3.350 . 3.350 2.943 2.137 3.440 0.090 16 0 "[ . 1 . 2]" 4
34 1 11 GLY H 1 12 VAL H 3.320 . 3.320 3.135 2.106 3.678 0.358 13 0 "[ . 1 . 2]" 4
35 1 12 VAL H 1 13 GLN H 3.170 . 3.170 2.711 1.961 3.247 0.077 12 0 "[ . 1 . 2]" 4
36 1 15 GLY H 1 16 CYS H 3.470 . 3.470 3.039 2.208 3.525 0.055 12 0 "[ . 1 . 2]" 4
37 1 18 GLY H 1 19 GLY H 3.350 . 3.350 2.773 1.924 3.350 0.000 20 0 "[ . 1 . 2]" 4
38 1 19 GLY H 1 20 CYS H 3.170 . 3.170 3.847 2.651 4.161 0.991 14 16 "[*-* *********+. ***]" 4
39 1 20 CYS H 1 21 VAL H 4.390 . 4.390 3.543 1.972 4.583 0.193 17 0 "[ . 1 . 2]" 4
40 1 21 VAL H 1 22 GLU H 3.980 . 3.980 2.814 1.956 3.863 . 0 0 "[ . 1 . 2]" 4
41 1 22 GLU H 1 23 GLU H 3.910 . 3.910 2.777 2.066 3.469 . 0 0 "[ . 1 . 2]" 4
42 1 31 GLU H 1 32 GLY H 2.910 . 2.910 2.551 2.020 2.933 0.023 19 0 "[ . 1 . 2]" 4
43 1 32 GLY H 1 33 CYS H 2.870 . 2.870 2.732 2.186 3.043 0.173 3 0 "[ . 1 . 2]" 4
44 1 33 CYS H 1 34 ALA H 4.090 . 4.090 3.725 2.365 4.607 0.517 12 1 "[ . 1 + . 2]" 4
45 1 34 ALA H 1 35 GLU H 3.240 . 3.240 2.588 2.010 3.219 . 0 0 "[ . 1 . 2]" 4
46 1 35 GLU H 1 36 ALA H 4.000 . 4.000 4.463 4.182 4.653 0.653 8 8 "[-* *. +** *. *]" 4
47 1 36 ALA H 1 37 GLU H 3.470 . 3.470 2.595 2.177 3.290 . 0 0 "[ . 1 . 2]" 4
48 1 37 GLU H 1 38 GLY H 3.170 . 3.170 2.579 1.982 3.548 0.378 2 0 "[ . 1 . 2]" 4
49 1 39 CYS H 1 40 LEU H 3.400 . 3.400 2.800 2.013 4.356 0.956 11 3 "[ - . * 1+ . 2]" 4
50 1 44 GLY H 1 45 GLN H 3.720 . 3.720 2.887 2.047 3.808 0.088 7 0 "[ . 1 . 2]" 4
51 1 38 GLY HA3 1 39 CYS H 3.400 . 3.400 2.838 2.183 3.555 0.155 12 0 "[ . 1 . 2]" 4
52 1 38 GLY HA2 1 39 CYS H 3.000 . 3.000 3.260 2.447 3.585 0.585 10 6 "[* . **+ . - *2]" 4
53 1 20 CYS HA 1 21 VAL H 3.400 . 3.400 2.683 2.191 3.547 0.147 15 0 "[ . 1 . 2]" 4
54 1 6 PRO HA 1 7 GLY H 2.980 . 2.980 3.099 2.219 3.608 0.628 14 12 "[ *-*.* * ** +. ****]" 4
55 1 33 CYS HA 1 34 ALA H 3.000 . 3.000 2.470 2.195 3.124 0.124 3 0 "[ . 1 . 2]" 4
56 1 17 PRO HA 1 18 GLY H 3.000 . 3.000 2.801 2.203 3.601 0.601 19 5 "[ * . -* 1 * +2]" 4
57 1 19 GLY HA3 1 20 CYS H 3.400 . 3.400 3.282 2.983 3.589 0.189 2 0 "[ . 1 . 2]" 4
58 1 19 GLY HA2 1 20 CYS H 3.200 . 3.200 2.312 2.183 2.674 . 0 0 "[ . 1 . 2]" 4
59 1 8 CYS HA 1 9 GLY H 3.500 . 3.500 2.855 2.248 3.547 0.047 6 0 "[ . 1 . 2]" 4
60 1 35 GLU HA 1 36 ALA H 3.800 . 3.800 2.660 2.326 3.054 . 0 0 "[ . 1 . 2]" 4
61 1 21 VAL HA 1 22 GLU H 3.200 . 3.200 2.971 2.462 3.574 0.374 19 0 "[ . 1 . 2]" 4
62 1 10 GLN HA 1 11 GLY H 4.000 . 4.000 3.003 2.376 3.594 . 0 0 "[ . 1 . 2]" 4
63 1 12 VAL HA 1 13 GLN H 3.000 . 3.000 3.079 2.369 3.593 0.593 17 6 "[** *. 1 - . + *]" 4
64 1 24 GLU HA 1 25 ASP H 3.800 . 3.800 2.796 2.252 3.596 . 0 0 "[ . 1 . 2]" 4
65 1 25 ASP HA 1 26 GLY H 3.170 . 3.170 3.030 2.192 3.609 0.439 1 0 "[ . 1 . 2]" 4
66 1 14 ALA HA 1 15 GLY H 3.200 . 3.200 2.791 2.225 3.604 0.404 2 0 "[ . 1 . 2]" 4
67 1 31 GLU HA 1 32 GLY H 3.200 . 3.200 3.498 3.165 3.577 0.377 8 0 "[ . 1 . 2]" 4
68 1 29 PRO HA 1 30 ALA H 3.000 . 3.000 2.737 2.228 3.573 0.573 18 4 "[ . **1 .- + 2]" 4
69 1 13 GLN HA 1 14 ALA H 3.200 . 3.200 2.932 2.229 3.587 0.387 5 0 "[ . 1 . 2]" 4
70 1 9 GLY QA 1 10 GLN H 3.900 . 3.900 2.383 2.161 2.821 . 0 0 "[ . 1 . 2]" 4
71 1 39 CYS HA 1 40 LEU H 3.500 . 3.500 3.061 2.235 3.617 0.117 12 0 "[ . 1 . 2]" 4
72 1 40 LEU HA 1 41 ARG H 3.000 . 3.000 2.919 2.203 3.599 0.599 7 3 "[- . + 1 *. 2]" 4
73 1 30 ALA HA 1 31 GLU H 3.000 . 3.000 3.091 2.475 3.601 0.601 5 6 "[ **-+ 1* * . 2]" 4
74 1 32 GLY QA 1 33 CYS H 3.600 . 3.600 2.635 2.300 2.946 . 0 0 "[ . 1 . 2]" 4
75 1 26 GLY QA 1 27 GLY H 3.600 . 3.600 2.492 2.251 2.911 . 0 0 "[ . 1 . 2]" 4
76 1 36 ALA HA 1 37 GLU H 3.280 . 3.280 3.359 2.839 3.592 0.312 8 0 "[ . 1 . 2]" 4
77 1 27 GLY QA 1 28 SER H 4.120 . 4.120 2.398 2.170 2.950 . 0 0 "[ . 1 . 2]" 4
78 1 15 GLY QA 1 16 CYS H 4.120 . 4.120 2.475 2.191 2.827 . 0 0 "[ . 1 . 2]" 4
79 1 37 GLU HA 1 38 GLY H 3.800 . 3.800 3.374 2.615 3.597 . 0 0 "[ . 1 . 2]" 4
80 1 11 GLY QA 1 12 VAL H 4.050 . 4.050 2.630 2.447 2.947 . 0 0 "[ . 1 . 2]" 4
81 1 18 GLY HA3 1 19 GLY H 3.470 . 3.470 3.172 2.733 3.562 0.092 12 0 "[ . 1 . 2]" 4
82 1 18 GLY HA2 1 19 GLY H 3.540 . 3.540 3.230 2.289 3.583 0.043 1 0 "[ . 1 . 2]" 4
83 1 34 ALA HA 1 35 GLU H 3.600 . 3.600 3.192 2.682 3.600 . 0 0 "[ . 1 . 2]" 4
84 1 44 GLY HA3 1 45 GLN H 3.690 . 3.690 3.360 2.635 3.596 . 0 0 "[ . 1 . 2]" 4
85 1 44 GLY HA2 1 45 GLN H 3.950 . 3.950 2.899 2.408 3.608 . 0 0 "[ . 1 . 2]" 4
86 1 22 GLU HA 1 23 GLU H 3.000 . 3.000 3.125 2.739 3.542 0.542 14 5 "[ *-* * 1 +. 2]" 4
87 1 3 ALA HA 1 4 ARG H 3.000 . 3.000 2.630 2.199 3.574 0.574 16 2 "[ .- 1 .+ 2]" 4
88 1 4 ARG HA 1 5 CYS H 3.000 . 3.000 2.664 2.222 3.604 0.604 7 3 "[ * . + 1 - 2]" 4
89 1 7 GLY HA3 1 8 CYS H 3.760 . 3.760 3.451 2.743 3.613 . 0 0 "[ . 1 . 2]" 4
90 1 7 GLY HA2 1 8 CYS H 3.910 . 3.910 2.889 2.529 3.605 . 0 0 "[ . 1 . 2]" 4
91 1 1 ALA HA 1 2 LEU H 3.000 . 3.000 2.366 2.212 2.678 . 0 0 "[ . 1 . 2]" 4
92 1 23 GLU HA 1 24 GLU H 3.000 . 3.000 2.885 2.233 3.595 0.595 16 6 "[ . 1 * *+ **-]" 4
93 1 43 GLU HA 1 44 GLY H 3.000 . 3.000 2.514 2.215 3.540 0.540 13 1 "[ . 1 + . 2]" 4
94 1 42 ARG HA 1 43 GLU H 3.200 . 3.200 3.109 2.462 3.572 0.372 3 0 "[ . 1 . 2]" 4
95 1 6 PRO HB3 1 7 GLY H 4.650 . 4.650 4.103 3.502 4.693 0.043 12 0 "[ . 1 . 2]" 4
96 1 17 PRO HB3 1 18 GLY H 4.350 . 4.350 4.384 3.266 4.721 0.371 12 0 "[ . 1 . 2]" 4
97 1 17 PRO HB2 1 18 GLY H 4.870 . 4.870 3.850 1.767 4.387 0.033 18 0 "[ . 1 . 2]" 4
98 1 33 CYS QB 1 34 ALA H 4.670 . 4.670 3.840 3.315 4.031 . 0 0 "[ . 1 . 2]" 4
99 1 8 CYS HB3 1 9 GLY H 4.500 . 4.500 3.723 2.194 4.335 . 0 0 "[ . 1 . 2]" 4
100 1 8 CYS HB2 1 9 GLY H 3.870 . 3.870 3.230 2.217 4.003 0.133 11 0 "[ . 1 . 2]" 4
101 1 35 GLU HB3 1 36 ALA H 3.760 . 3.760 2.557 1.877 3.745 . 0 0 "[ . 1 . 2]" 4
102 1 35 GLU HB2 1 36 ALA H 4.060 . 4.060 3.294 1.859 4.111 0.051 9 0 "[ . 1 . 2]" 4
103 1 42 ARG HB2 1 43 GLU H 4.130 . 4.130 3.960 1.874 4.717 0.587 16 3 "[ . 1* -+ 2]" 4
104 1 42 ARG HB3 1 43 GLU H 4.500 . 4.500 3.762 2.162 4.482 . 0 0 "[ . 1 . 2]" 4
105 1 2 LEU QB 1 3 ALA H 5.670 . 5.670 3.338 2.050 4.016 . 0 0 "[ . 1 . 2]" 4
106 1 25 ASP QB 1 26 GLY H 5.190 . 5.190 3.136 2.269 4.061 . 0 0 "[ . 1 . 2]" 4
107 1 4 ARG HB2 1 5 CYS H 4.130 . 4.130 3.847 2.505 4.672 0.542 11 2 "[ . - 1+ . 2]" 4
108 1 4 ARG HB3 1 5 CYS H 4.090 . 4.090 3.519 1.840 4.621 0.531 18 1 "[ . 1 . + 2]" 4
109 1 20 CYS HB3 1 21 VAL H 3.500 . 3.500 3.716 2.521 4.492 0.992 13 9 "[** *. * -+*.* *2]" 4
110 1 20 CYS HB2 1 21 VAL H 3.980 . 3.980 4.212 3.188 4.651 0.671 16 7 "[ * . * ** *.+ -2]" 4
111 1 29 PRO QB 1 30 ALA H 5.930 . 5.930 3.626 2.884 4.019 . 0 0 "[ . 1 . 2]" 4
112 1 13 GLN QB 1 14 ALA H 3.320 . 3.320 3.334 2.011 4.018 0.698 3 7 "[ *+ . * -1** . *2]" 4
113 1 39 CYS QB 1 40 LEU H 3.350 . 3.350 3.253 2.045 4.056 0.706 1 7 "[+ * . 1 - . ****]" 4
114 1 37 GLU HB3 1 38 GLY H 3.800 . 3.800 3.402 2.249 4.486 0.686 15 4 "[ * . 1* +- 2]" 4
115 1 37 GLU HB2 1 38 GLY H 4.000 . 4.000 3.814 2.524 4.682 0.682 11 2 "[ - . 1+ . 2]" 4
116 1 31 GLU HB3 1 32 GLY H 2.950 . 2.950 2.907 1.920 3.949 0.999 7 5 "[ **.-+ 1 * . 2]" 4
117 1 6 PRO HB2 1 7 GLY H 5.060 . 5.060 3.325 2.062 4.351 . 0 0 "[ . 1 . 2]" 4
118 1 36 ALA MB 1 37 GLU H 5.680 . 5.680 2.979 2.356 3.694 . 0 0 "[ . 1 . 2]" 4
119 1 1 ALA MB 1 2 LEU H 6.530 . 6.530 2.942 2.151 3.712 . 0 0 "[ . 1 . 2]" 4
120 1 3 ALA MB 1 4 ARG H 6.080 . 6.080 3.052 1.965 3.737 . 0 0 "[ . 1 . 2]" 4
121 1 14 ALA MB 1 15 GLY H 5.790 . 5.790 2.861 2.075 3.745 . 0 0 "[ . 1 . 2]" 4
122 1 30 ALA MB 1 31 GLU H 5.710 . 5.710 3.227 2.144 3.754 . 0 0 "[ . 1 . 2]" 4
123 1 34 ALA MB 1 35 GLU H 6.120 . 6.120 3.109 2.041 3.730 . 0 0 "[ . 1 . 2]" 4
124 1 6 PRO QG 1 7 GLY H 6.380 . 6.380 3.206 1.936 4.808 . 0 0 "[ . 1 . 2]" 4
125 1 17 PRO QG 1 18 GLY H 6.380 . 6.380 3.987 1.936 4.814 . 0 0 "[ . 1 . 2]" 4
126 1 35 GLU QG 1 36 ALA H 6.380 . 6.380 3.515 2.363 4.065 . 0 0 "[ . 1 . 2]" 4
127 1 42 ARG QG 1 43 GLU H 6.300 . 6.300 4.199 3.278 4.648 . 0 0 "[ . 1 . 2]" 4
128 1 4 ARG QG 1 5 CYS H 6.380 . 6.380 3.909 2.346 4.577 . 0 0 "[ . 1 . 2]" 4
129 1 29 PRO QG 1 30 ALA H 6.380 . 6.380 4.093 2.206 4.816 . 0 0 "[ . 1 . 2]" 4
130 1 13 GLN QG 1 14 ALA H 6.380 . 6.380 3.821 1.989 4.612 . 0 0 "[ . 1 . 2]" 4
131 1 37 GLU QG 1 38 GLY H 6.380 . 6.380 3.734 1.946 4.925 . 0 0 "[ . 1 . 2]" 4
132 1 31 GLU QG 1 32 GLY H 5.930 . 5.930 3.444 1.777 4.672 0.023 7 0 "[ . 1 . 2]" 4
133 1 21 VAL QG 1 22 GLU H 7.620 . 7.620 3.252 1.885 3.782 . 0 0 "[ . 1 . 2]" 4
134 1 12 VAL QG 1 13 GLN H 7.620 . 7.620 3.135 1.856 3.712 . 0 0 "[ . 1 . 2]" 4
135 1 6 PRO HD2 1 7 GLY H 5.500 . 5.500 3.618 2.103 5.491 . 0 0 "[ . 1 . 2]" 4
136 1 17 PRO HD3 1 18 GLY H 5.500 . 5.500 4.805 3.778 5.577 0.077 5 0 "[ . 1 . 2]" 4
137 1 17 PRO HD2 1 18 GLY H 5.500 . 5.500 4.241 2.524 5.571 0.071 5 0 "[ . 1 . 2]" 4
138 1 16 CYS H 1 17 PRO HD3 5.500 . 5.500 4.381 3.109 5.115 . 0 0 "[ . 1 . 2]" 4
139 1 16 CYS H 1 17 PRO HD2 5.500 . 5.500 4.728 4.029 4.990 . 0 0 "[ . 1 . 2]" 4
140 1 5 CYS H 1 6 PRO HD2 5.500 . 5.500 4.820 4.095 5.090 . 0 0 "[ . 1 . 2]" 4
141 1 29 PRO QD 1 30 ALA H 6.380 . 6.380 4.021 2.655 5.023 . 0 0 "[ . 1 . 2]" 4
142 1 28 SER H 1 29 PRO HD2 5.500 . 5.500 4.160 1.823 5.039 . 0 0 "[ . 1 . 2]" 4
143 1 40 LEU MD2 1 41 ARG H . . 3.980 3.446 1.880 4.302 0.322 5 0 "[ . 1 . 2]" 4
144 1 11 GLY QA 1 12 VAL HB 5.750 . 5.750 4.698 3.862 5.593 . 0 0 "[ . 1 . 2]" 4
145 1 33 CYS HA 1 34 ALA MB 6.450 . 6.450 4.238 3.924 4.569 . 0 0 "[ . 1 . 2]" 4
146 1 28 SER HA 1 29 PRO QD 5.900 . 5.900 2.361 1.926 3.556 . 0 0 "[ . 1 . 2]" 4
147 1 16 CYS HA 1 17 PRO HD3 5.500 . 5.500 2.447 2.146 3.030 . 0 0 "[ . 1 . 2]" 4
148 1 16 CYS HA 1 17 PRO HD2 5.500 . 5.500 2.241 1.976 2.745 . 0 0 "[ . 1 . 2]" 4
149 1 5 CYS HA 1 6 PRO HD2 5.240 . 5.240 2.275 1.836 2.754 . 0 0 "[ . 1 . 2]" 4
150 1 11 GLY QA 1 12 VAL QG 8.500 . 8.500 3.512 2.939 4.019 . 0 0 "[ . 1 . 2]" 4
151 1 20 CYS HA 1 21 VAL QG 7.620 . 7.620 3.915 3.206 4.786 . 0 0 "[ . 1 . 2]" 4
152 1 16 CYS QB 1 17 PRO HD2 5.500 . 5.500 3.186 1.897 4.226 . 0 0 "[ . 1 . 2]" 4
153 1 16 CYS QB 1 17 PRO HD3 5.500 . 5.500 3.986 3.016 4.492 . 0 0 "[ . 1 . 2]" 4
154 1 5 CYS HB2 1 6 PRO HD2 4.350 . 4.350 3.551 2.098 4.488 0.138 7 0 "[ . 1 . 2]" 4
155 1 5 CYS HB3 1 6 PRO HD2 5.500 . 5.500 4.288 3.181 4.928 . 0 0 "[ . 1 . 2]" 4
156 1 28 SER QB 1 29 PRO QD 5.370 . 5.370 2.859 1.780 3.847 0.020 5 0 "[ . 1 . 2]" 4
157 1 34 ALA MB 1 35 GLU QG 7.400 . 7.400 3.843 2.596 4.730 . 0 0 "[ . 1 . 2]" 4
158 1 12 VAL QG 1 13 GLN QG 8.500 . 8.500 4.543 2.655 5.365 . 0 0 "[ . 1 . 2]" 4
159 1 40 LEU MD2 1 41 ARG QD 6.380 . 6.380 4.879 2.809 5.941 . 0 0 "[ . 1 . 2]" 4
stop_
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