NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
369999 |
1bip   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1bip
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 5
_Distance_constraint_stats_list.Viol_count 44
_Distance_constraint_stats_list.Viol_total 105.345
_Distance_constraint_stats_list.Viol_max 0.257
_Distance_constraint_stats_list.Viol_rms 0.0828
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0527
_Distance_constraint_stats_list.Viol_average_violations_only 0.1197
_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 22 TRP 5.267 0.257 10 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 22 TRP H 1 22 TRP HD1 3.800 3.500 4.100 3.448 3.392 3.478 0.108 10 0 "[ . 1 . 2]" 1
2 1 22 TRP HA 1 22 TRP HD1 3.800 3.500 4.100 4.309 4.259 4.357 0.257 10 0 "[ . 1 . 2]" 1
3 1 22 TRP HA 1 22 TRP HE3 2.300 . 2.600 2.034 1.988 2.094 0.012 4 0 "[ . 1 . 2]" 1
4 1 22 TRP HA 1 22 TRP HZ3 4.200 3.600 5.000 4.188 4.135 4.258 . 0 0 "[ . 1 . 2]" 1
5 1 22 TRP HB2 1 22 TRP HE1 4.200 3.600 5.000 4.754 4.736 4.765 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 472
_Distance_constraint_stats_list.Viol_count 2615
_Distance_constraint_stats_list.Viol_total 7357.689
_Distance_constraint_stats_list.Viol_max 1.542
_Distance_constraint_stats_list.Viol_rms 0.1154
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0390
_Distance_constraint_stats_list.Viol_average_violations_only 0.1407
_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 SER 1.091 0.559 11 1 "[ . 1+ . 2]"
1 2 VAL 1.698 0.559 11 1 "[ . 1+ . 2]"
1 3 GLY 5.614 0.365 10 0 "[ . 1 . 2]"
1 4 THR 7.089 0.378 5 0 "[ . 1 . 2]"
1 5 SER 2.360 0.378 5 0 "[ . 1 . 2]"
1 6 CYS 0.460 0.105 13 0 "[ . 1 . 2]"
1 7 ILE 4.437 0.330 20 0 "[ . 1 . 2]"
1 8 PRO 6.845 0.330 20 0 "[ . 1 . 2]"
1 9 GLY 2.809 0.313 1 0 "[ . 1 . 2]"
1 10 MET 6.743 0.362 15 0 "[ . 1 . 2]"
1 11 ALA 6.936 0.362 15 0 "[ . 1 . 2]"
1 12 ILE 5.487 0.298 20 0 "[ . 1 . 2]"
1 13 PRO 6.625 0.298 20 0 "[ . 1 . 2]"
1 14 HIS 11.020 0.253 11 0 "[ . 1 . 2]"
1 15 ASN 4.258 0.191 18 0 "[ . 1 . 2]"
1 16 PRO 0.629 0.107 7 0 "[ . 1 . 2]"
1 17 LEU 0.014 0.014 19 0 "[ . 1 . 2]"
1 18 ASP 3.684 0.150 15 0 "[ . 1 . 2]"
1 19 SER 3.052 0.184 7 0 "[ . 1 . 2]"
1 20 CYS 0.389 0.184 7 0 "[ . 1 . 2]"
1 21 ARG 1.951 0.275 17 0 "[ . 1 . 2]"
1 22 TRP 14.080 0.285 14 0 "[ . 1 . 2]"
1 23 TYR 0.625 0.065 19 0 "[ . 1 . 2]"
1 24 VAL 4.550 0.249 7 0 "[ . 1 . 2]"
1 25 SER 4.002 0.249 7 0 "[ . 1 . 2]"
1 26 THR 7.204 0.614 7 4 "[ . + *1 - *2]"
1 27 ARG 7.204 0.614 7 4 "[ . + *1 - *2]"
1 28 THR 3.490 0.333 15 0 "[ . 1 . 2]"
1 29 CYS 4.692 0.333 15 0 "[ . 1 . 2]"
1 30 GLY 1.832 0.113 2 0 "[ . 1 . 2]"
1 31 VAL 10.179 0.597 19 9 "[* .** ** ** -+2]"
1 32 GLY 20.786 0.597 19 9 "[* .** ** ** -+2]"
1 33 PRO 12.738 0.311 14 0 "[ . 1 . 2]"
1 34 ARG 3.066 0.156 7 0 "[ . 1 . 2]"
1 35 LEU 4.653 0.756 7 5 "[-* *. + * . 2]"
1 36 ALA 6.464 0.756 7 5 "[-* *. + * . 2]"
1 37 THR 2.815 0.224 20 0 "[ . 1 . 2]"
1 38 GLN 0.373 0.084 2 0 "[ . 1 . 2]"
1 39 GLU 0.083 0.033 4 0 "[ . 1 . 2]"
1 40 MET 2.926 0.205 13 0 "[ . 1 . 2]"
1 41 LYS 3.091 0.205 13 0 "[ . 1 . 2]"
1 42 ALA 0.522 0.104 18 0 "[ . 1 . 2]"
1 43 ARG 0.862 0.104 18 0 "[ . 1 . 2]"
1 44 CYS 1.783 0.123 17 0 "[ . 1 . 2]"
1 45 CYS 2.764 0.123 17 0 "[ . 1 . 2]"
1 46 ARG 9.013 0.219 19 0 "[ . 1 . 2]"
1 47 GLN 8.805 0.219 19 0 "[ . 1 . 2]"
1 48 LEU 2.241 0.157 11 0 "[ . 1 . 2]"
1 49 GLU 2.433 0.304 14 0 "[ . 1 . 2]"
1 50 ALA 5.619 0.477 11 0 "[ . 1 . 2]"
1 51 ILE 5.656 0.477 11 0 "[ . 1 . 2]"
1 52 PRO 1.598 0.144 14 0 "[ . 1 . 2]"
1 53 ALA 0.023 0.013 4 0 "[ . 1 . 2]"
1 54 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 55 CYS 2.811 0.257 2 0 "[ . 1 . 2]"
1 56 ARG 4.348 0.257 2 0 "[ . 1 . 2]"
1 57 CYS 6.876 0.333 11 0 "[ . 1 . 2]"
1 58 GLU 7.015 0.333 11 0 "[ . 1 . 2]"
1 59 ALA 6.331 0.168 1 0 "[ . 1 . 2]"
1 60 VAL 4.869 0.168 1 0 "[ . 1 . 2]"
1 61 ARG 0.213 0.054 13 0 "[ . 1 . 2]"
1 62 ILE 0.248 0.039 10 0 "[ . 1 . 2]"
1 63 LEU 0.289 0.039 10 0 "[ . 1 . 2]"
1 64 MET 1.380 0.416 20 0 "[ . 1 . 2]"
1 65 ASP 7.810 0.416 20 0 "[ . 1 . 2]"
1 66 GLY 5.383 0.297 12 0 "[ . 1 . 2]"
1 67 VAL 0.252 0.091 7 0 "[ . 1 . 2]"
1 68 VAL 35.576 1.542 20 20 [-******************+]
1 69 THR 29.044 1.542 20 20 [-******************+]
1 70 SER 3.301 0.192 14 0 "[ . 1 . 2]"
1 71 SER 3.540 0.192 14 0 "[ . 1 . 2]"
1 72 GLY 3.500 0.190 5 0 "[ . 1 . 2]"
1 73 GLN 3.211 0.190 5 0 "[ . 1 . 2]"
1 74 HIS 5.267 0.172 20 0 "[ . 1 . 2]"
1 75 GLU 3.029 0.140 19 0 "[ . 1 . 2]"
1 76 GLY 0.551 0.099 19 0 "[ . 1 . 2]"
1 77 ARG 2.527 0.150 19 0 "[ . 1 . 2]"
1 78 LEU 11.783 0.590 9 7 "[ *** +1 .* -*2]"
1 79 LEU 9.255 0.590 9 7 "[ *** +1 .* -*2]"
1 80 GLN 0.703 0.107 11 0 "[ . 1 . 2]"
1 81 ASP 1.837 0.107 11 0 "[ . 1 . 2]"
1 82 LEU 0.954 0.099 4 0 "[ . 1 . 2]"
1 83 PRO 0.009 0.009 16 0 "[ . 1 . 2]"
1 84 GLY 2.215 0.224 3 0 "[ . 1 . 2]"
1 85 CYS 13.940 0.473 9 0 "[ . 1 . 2]"
1 86 PRO 19.684 0.473 9 0 "[ . 1 . 2]"
1 87 ARG 5.326 0.153 9 0 "[ . 1 . 2]"
1 88 GLN 17.248 0.742 20 12 "[ ***** *** *.- *+]"
1 89 VAL 20.635 0.742 20 12 "[ ***** *** *.- *+]"
1 90 GLN 7.064 0.733 5 4 "[ *+ 1 *.- 2]"
1 91 ARG 1.310 0.063 3 0 "[ . 1 . 2]"
1 92 ALA 2.377 0.213 20 0 "[ . 1 . 2]"
1 93 PHE 2.026 0.213 20 0 "[ . 1 . 2]"
1 94 ALA 3.989 0.193 14 0 "[ . 1 . 2]"
1 95 PRO 3.247 0.193 14 0 "[ . 1 . 2]"
1 96 LYS 0.723 0.198 2 0 "[ . 1 . 2]"
1 97 LEU 4.410 0.329 8 0 "[ . 1 . 2]"
1 98 VAL 11.509 0.787 1 2 "[+ - 1 . 2]"
1 99 THR 10.823 0.787 1 2 "[+ - 1 . 2]"
1 100 GLU 9.526 0.871 5 1 "[ + 1 . 2]"
1 101 VAL 7.370 0.871 5 1 "[ + 1 . 2]"
1 102 GLU 5.032 0.309 19 0 "[ . 1 . 2]"
1 103 CYS 8.586 0.309 19 0 "[ . 1 . 2]"
1 104 ASN 4.592 0.261 17 0 "[ . 1 . 2]"
1 105 LEU 3.536 0.227 19 0 "[ . 1 . 2]"
1 106 ALA 11.565 0.835 14 10 "[ ** * 1***+-** 2]"
1 107 THR 9.214 0.835 14 10 "[ ** * 1***+-** 2]"
1 108 ILE 13.871 0.635 13 7 "[ -*. * +*. ** 2]"
1 109 HIS 15.296 0.635 13 7 "[ -*. * +*. ** 2]"
1 110 GLY 2.708 0.144 13 0 "[ . 1 . 2]"
1 111 GLY 0.358 0.104 4 0 "[ . 1 . 2]"
1 112 PRO 19.807 1.104 13 15 "[** ***-****+ * ** *]"
1 113 PHE 21.895 1.104 13 15 "[** ***-****+ * ** *]"
1 114 CYS 4.173 0.217 20 0 "[ . 1 . 2]"
1 115 LEU 2.027 0.217 20 0 "[ . 1 . 2]"
1 116 SER 0.737 0.321 17 0 "[ . 1 . 2]"
1 117 LEU 1.485 0.321 17 0 "[ . 1 . 2]"
1 118 LEU 9.914 0.271 20 0 "[ . 1 . 2]"
1 119 GLY 12.839 0.358 5 0 "[ . 1 . 2]"
1 120 ALA 6.374 0.826 20 2 "[ . 1 . - +]"
1 121 GLY 2.692 0.826 20 2 "[ . 1 . - +]"
1 122 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 SER H1 1 2 VAL H 2.800 2.500 4.800 3.502 1.941 4.388 0.559 11 1 "[ . 1+ . 2]" 2
2 1 2 VAL H 1 3 GLY H 3.400 3.100 3.700 3.211 3.026 3.658 0.074 2 0 "[ . 1 . 2]" 2
3 1 3 GLY H 1 4 THR H 4.200 3.600 5.000 4.011 3.583 4.553 0.017 15 0 "[ . 1 . 2]" 2
4 1 4 THR H 1 5 SER H 2.800 2.500 3.100 2.865 2.452 3.155 0.055 13 0 "[ . 1 . 2]" 2
5 1 5 SER H 1 6 CYS H 4.200 3.600 5.000 4.422 3.641 4.706 . 0 0 "[ . 1 . 2]" 2
6 1 6 CYS H 1 7 ILE H 4.200 3.600 5.000 4.254 3.586 4.702 0.014 15 0 "[ . 1 . 2]" 2
7 1 7 ILE H 1 8 PRO QD 4.200 3.600 54.200 4.233 3.816 4.413 . 0 0 "[ . 1 . 2]" 2
8 1 9 GLY H 1 10 MET H 2.800 2.500 3.100 2.707 2.412 3.065 0.088 13 0 "[ . 1 . 2]" 2
9 1 10 MET H 1 11 ALA H 4.200 3.600 5.000 3.989 3.590 4.336 0.010 12 0 "[ . 1 . 2]" 2
10 1 11 ALA H 1 12 ILE H 3.800 3.500 4.100 3.488 3.428 3.564 0.072 1 0 "[ . 1 . 2]" 2
11 1 14 HIS H 1 15 ASN H 4.200 3.600 5.000 4.670 4.633 4.694 . 0 0 "[ . 1 . 2]" 2
12 1 17 LEU H 1 18 ASP H 2.900 2.600 3.200 3.011 2.915 3.190 . 0 0 "[ . 1 . 2]" 2
13 1 18 ASP H 1 19 SER H 2.800 2.500 3.100 2.501 2.440 2.567 0.060 18 0 "[ . 1 . 2]" 2
14 1 19 SER H 1 20 CYS H 2.800 2.500 3.100 2.565 2.508 2.597 . 0 0 "[ . 1 . 2]" 2
15 1 20 CYS H 1 21 ARG H 2.800 2.500 3.100 2.534 2.477 2.724 0.023 1 0 "[ . 1 . 2]" 2
16 1 21 ARG H 1 22 TRP H 2.800 2.500 3.100 2.778 2.648 2.886 . 0 0 "[ . 1 . 2]" 2
17 1 22 TRP H 1 23 TYR H 2.800 2.500 3.100 2.559 2.443 2.650 0.057 17 0 "[ . 1 . 2]" 2
18 1 23 TYR H 1 24 VAL H 2.800 2.500 3.100 2.591 2.510 2.678 . 0 0 "[ . 1 . 2]" 2
19 1 24 VAL H 1 25 SER H 2.800 2.500 3.100 2.475 2.446 2.545 0.054 3 0 "[ . 1 . 2]" 2
20 1 25 SER H 1 26 THR H 2.800 2.500 3.100 2.815 2.748 2.864 . 0 0 "[ . 1 . 2]" 2
21 1 26 THR H 1 27 ARG H 2.800 2.500 3.100 2.731 2.669 2.782 . 0 0 "[ . 1 . 2]" 2
22 1 27 ARG H 1 28 THR H 2.800 2.500 3.100 2.703 2.634 2.781 . 0 0 "[ . 1 . 2]" 2
23 1 28 THR H 1 29 CYS H 2.800 2.500 3.100 2.718 2.605 2.821 . 0 0 "[ . 1 . 2]" 2
24 1 29 CYS H 1 30 GLY H 2.300 . 2.600 2.548 2.482 2.611 0.011 9 0 "[ . 1 . 2]" 2
25 1 41 LYS H 1 42 ALA H 2.800 2.500 3.100 2.773 2.662 2.875 . 0 0 "[ . 1 . 2]" 2
26 1 42 ALA H 1 43 ARG H 2.800 2.500 3.100 2.639 2.516 2.778 . 0 0 "[ . 1 . 2]" 2
27 1 43 ARG H 1 44 CYS H 2.800 2.500 3.100 2.739 2.605 2.916 . 0 0 "[ . 1 . 2]" 2
28 1 44 CYS H 1 45 CYS H 2.800 2.500 3.100 2.710 2.590 2.880 . 0 0 "[ . 1 . 2]" 2
29 1 45 CYS H 1 46 ARG H 2.800 2.500 3.100 2.512 2.467 2.558 0.033 5 0 "[ . 1 . 2]" 2
30 1 46 ARG H 1 47 GLN H 2.800 2.500 3.100 2.449 2.431 2.484 0.069 2 0 "[ . 1 . 2]" 2
31 1 47 GLN H 1 48 LEU H 2.800 2.500 3.100 2.442 2.393 2.489 0.107 14 0 "[ . 1 . 2]" 2
32 1 48 LEU H 1 49 GLU H 2.800 2.500 3.100 2.562 2.472 2.820 0.028 13 0 "[ . 1 . 2]" 2
33 1 49 GLU H 1 50 ALA H 2.800 2.500 3.100 2.549 2.401 2.721 0.099 18 0 "[ . 1 . 2]" 2
34 1 50 ALA H 1 51 ILE H 2.800 2.500 3.100 2.716 2.565 3.005 . 0 0 "[ . 1 . 2]" 2
35 1 51 ILE H 1 52 PRO QD 4.200 3.600 6.000 4.098 4.014 4.161 . 0 0 "[ . 1 . 2]" 2
36 1 53 ALA H 1 54 TYR H 2.800 2.500 4.800 3.013 2.812 3.371 . 0 0 "[ . 1 . 2]" 2
37 1 54 TYR H 1 55 CYS H 2.800 2.500 4.800 4.147 2.691 4.657 . 0 0 "[ . 1 . 2]" 2
38 1 55 CYS H 1 56 ARG H 3.000 2.700 3.300 2.688 2.545 2.792 0.155 10 0 "[ . 1 . 2]" 2
39 1 56 ARG H 1 57 CYS H 4.200 3.600 5.000 3.644 3.488 4.313 0.112 16 0 "[ . 1 . 2]" 2
40 1 57 CYS H 1 58 GLU H 4.200 3.600 5.000 3.334 3.267 3.429 0.333 11 0 "[ . 1 . 2]" 2
41 1 58 GLU H 1 59 ALA H 3.600 3.300 3.900 3.218 3.164 3.313 0.136 18 0 "[ . 1 . 2]" 2
42 1 59 ALA H 1 60 VAL H 3.500 3.200 3.800 3.129 3.058 3.290 0.142 2 0 "[ . 1 . 2]" 2
43 1 60 VAL H 1 61 ARG H 3.100 2.800 3.400 2.826 2.746 3.001 0.054 13 0 "[ . 1 . 2]" 2
44 1 61 ARG H 1 62 ILE H 2.800 2.500 3.100 2.745 2.637 3.023 . 0 0 "[ . 1 . 2]" 2
45 1 62 ILE H 1 63 LEU H 2.800 2.500 3.100 2.563 2.461 2.956 0.039 10 0 "[ . 1 . 2]" 2
46 1 63 LEU H 1 64 MET H 2.800 2.500 3.100 2.535 2.482 2.589 0.018 1 0 "[ . 1 . 2]" 2
47 1 64 MET H 1 65 ASP H 2.800 2.500 3.100 2.633 2.578 2.732 . 0 0 "[ . 1 . 2]" 2
48 1 65 ASP H 1 66 GLY H 2.800 2.500 3.100 2.481 2.454 2.515 0.046 15 0 "[ . 1 . 2]" 2
49 1 66 GLY H 1 67 VAL H 4.500 . 5.300 4.225 4.167 4.302 . 0 0 "[ . 1 . 2]" 2
50 1 67 VAL H 1 68 VAL H 4.500 3.900 5.300 4.535 4.524 4.547 . 0 0 "[ . 1 . 2]" 2
51 1 68 VAL H 1 69 THR H 4.500 3.900 5.300 4.497 4.469 4.525 . 0 0 "[ . 1 . 2]" 2
52 1 69 THR H 1 70 SER H 4.500 3.900 5.300 4.480 4.461 4.507 . 0 0 "[ . 1 . 2]" 2
53 1 70 SER H 1 71 SER H 2.700 2.400 3.000 2.623 2.577 2.689 . 0 0 "[ . 1 . 2]" 2
54 1 71 SER H 1 72 GLY H 2.500 2.200 2.800 2.573 2.369 2.662 . 0 0 "[ . 1 . 2]" 2
55 1 72 GLY H 1 73 GLN H 2.300 . 2.600 2.180 2.152 2.224 . 0 0 "[ . 1 . 2]" 2
56 1 73 GLN H 1 74 HIS H 4.500 3.900 5.300 4.617 4.598 4.639 . 0 0 "[ . 1 . 2]" 2
57 1 74 HIS H 1 75 GLU H 4.500 3.900 5.300 4.511 4.487 4.518 . 0 0 "[ . 1 . 2]" 2
58 1 75 GLU H 1 76 GLY H 4.500 3.900 5.300 4.395 4.339 4.429 . 0 0 "[ . 1 . 2]" 2
59 1 76 GLY H 1 77 ARG H 4.500 3.900 5.300 4.651 4.574 4.677 . 0 0 "[ . 1 . 2]" 2
60 1 77 ARG H 1 78 LEU H 3.200 2.900 3.500 2.790 2.750 2.886 0.150 19 0 "[ . 1 . 2]" 2
61 1 78 LEU H 1 79 LEU H 2.800 2.500 3.100 2.500 2.448 2.658 0.052 10 0 "[ . 1 . 2]" 2
62 1 79 LEU H 1 80 GLN H 4.200 3.600 5.000 4.236 4.021 4.555 . 0 0 "[ . 1 . 2]" 2
63 1 80 GLN H 1 81 ASP H 4.200 3.600 54.200 4.413 4.369 4.448 . 0 0 "[ . 1 . 2]" 2
64 1 81 ASP H 1 82 LEU H 4.200 3.600 5.000 4.386 4.265 4.608 . 0 0 "[ . 1 . 2]" 2
65 1 84 GLY H 1 85 CYS H 2.400 2.100 2.700 2.468 2.314 2.666 . 0 0 "[ . 1 . 2]" 2
66 1 87 ARG H 1 88 GLN H 2.800 2.500 3.100 2.741 2.672 2.780 . 0 0 "[ . 1 . 2]" 2
67 1 88 GLN H 1 89 VAL H 2.800 2.500 3.100 2.991 2.903 3.106 0.006 19 0 "[ . 1 . 2]" 2
68 1 89 VAL H 1 90 GLN H 2.800 2.500 3.100 2.650 2.522 2.753 . 0 0 "[ . 1 . 2]" 2
69 1 90 GLN H 1 91 ARG H 2.800 2.500 3.100 2.567 2.503 2.611 . 0 0 "[ . 1 . 2]" 2
70 1 91 ARG H 1 92 ALA H 2.800 2.500 3.100 2.455 2.440 2.479 0.060 9 0 "[ . 1 . 2]" 2
71 1 92 ALA H 1 93 PHE H 2.800 2.500 3.100 2.638 2.532 2.733 . 0 0 "[ . 1 . 2]" 2
72 1 93 PHE H 1 94 ALA H 2.800 2.500 3.100 2.471 2.450 2.512 0.050 19 0 "[ . 1 . 2]" 2
73 1 96 LYS H 1 97 LEU H 2.800 2.500 4.800 2.514 2.302 2.690 0.198 2 0 "[ . 1 . 2]" 2
74 1 97 LEU H 1 98 VAL H 3.500 3.200 3.800 3.016 2.871 3.109 0.329 8 0 "[ . 1 . 2]" 2
75 1 98 VAL H 1 99 THR H 3.200 2.900 3.500 2.947 2.845 3.219 0.055 8 0 "[ . 1 . 2]" 2
76 1 99 THR H 1 100 GLU H 4.200 3.600 5.000 4.598 4.548 4.647 . 0 0 "[ . 1 . 2]" 2
77 1 100 GLU H 1 101 VAL H 3.600 3.300 3.900 3.017 2.989 3.040 0.311 2 0 "[ . 1 . 2]" 2
78 1 101 VAL H 1 102 GLU H 2.800 2.500 3.100 2.474 2.410 2.555 0.090 14 0 "[ . 1 . 2]" 2
79 1 102 GLU H 1 103 CYS H 3.400 3.100 3.700 3.123 3.028 3.319 0.072 1 0 "[ . 1 . 2]" 2
80 1 103 CYS H 1 104 ASN H 2.800 2.500 3.100 2.605 2.459 2.950 0.041 2 0 "[ . 1 . 2]" 2
81 1 104 ASN H 1 105 LEU H 3.600 3.300 3.900 3.417 3.225 3.786 0.075 20 0 "[ . 1 . 2]" 2
82 1 105 LEU H 1 106 ALA H 3.400 3.100 3.700 2.999 2.884 3.622 0.216 4 0 "[ . 1 . 2]" 2
83 1 106 ALA H 1 107 THR H 4.200 3.600 54.200 4.216 3.647 4.554 . 0 0 "[ . 1 . 2]" 2
84 1 107 THR H 1 108 ILE H 4.200 3.600 54.200 4.336 4.112 4.498 . 0 0 "[ . 1 . 2]" 2
85 1 108 ILE H 1 109 HIS H 2.800 2.500 4.800 2.539 2.455 2.773 0.045 4 0 "[ . 1 . 2]" 2
86 1 109 HIS H 1 110 GLY H 3.200 2.900 3.500 2.840 2.813 2.912 0.087 16 0 "[ . 1 . 2]" 2
87 1 110 GLY H 1 111 GLY H 2.800 2.500 4.800 2.794 2.639 3.265 . 0 0 "[ . 1 . 2]" 2
88 1 111 GLY H 1 112 PRO QD 2.800 2.500 5.800 4.289 4.167 4.328 . 0 0 "[ . 1 . 2]" 2
89 1 113 PHE H 1 114 CYS H 4.200 3.600 54.200 4.202 3.452 4.433 0.148 13 0 "[ . 1 . 2]" 2
90 1 114 CYS H 1 115 LEU H 4.200 3.600 54.200 4.272 3.478 4.535 0.122 17 0 "[ . 1 . 2]" 2
91 1 115 LEU H 1 116 SER H 2.800 2.500 4.800 3.769 2.491 4.662 0.009 18 0 "[ . 1 . 2]" 2
92 1 116 SER H 1 117 LEU H 2.800 2.500 4.800 3.126 2.402 4.380 0.098 17 0 "[ . 1 . 2]" 2
93 1 117 LEU H 1 118 LEU H 2.800 2.500 4.800 3.713 2.665 4.739 . 0 0 "[ . 1 . 2]" 2
94 1 118 LEU H 1 119 GLY H 3.400 3.100 3.700 3.012 2.881 3.146 0.219 5 0 "[ . 1 . 2]" 2
95 1 119 GLY H 1 120 ALA H 2.800 2.500 4.800 3.649 2.471 4.645 0.029 15 0 "[ . 1 . 2]" 2
96 1 120 ALA H 1 121 GLY H 3.400 3.100 3.700 3.307 3.075 3.957 0.257 18 0 "[ . 1 . 2]" 2
97 1 121 GLY H 1 122 GLU H 2.800 2.500 4.800 2.677 2.531 2.803 . 0 0 "[ . 1 . 2]" 2
98 1 1 SER HA 1 2 VAL H 2.300 . 3.800 2.730 2.177 3.587 . 0 0 "[ . 1 . 2]" 2
99 1 2 VAL HA 1 3 GLY H 3.400 3.100 3.700 3.498 3.007 3.612 0.093 18 0 "[ . 1 . 2]" 2
100 1 3 GLY QA 1 4 THR H 2.800 2.500 4.100 2.251 2.135 2.453 0.365 10 0 "[ . 1 . 2]" 2
101 1 4 THR HA 1 5 SER H 2.800 2.500 3.100 2.791 2.427 3.100 0.073 18 0 "[ . 1 . 2]" 2
102 1 5 SER HA 1 6 CYS H 2.800 2.500 3.100 2.621 2.395 2.943 0.105 13 0 "[ . 1 . 2]" 2
103 1 6 CYS HA 1 7 ILE H 2.500 2.200 2.800 2.393 2.171 2.848 0.048 12 0 "[ . 1 . 2]" 2
104 1 7 ILE HA 1 8 PRO QD 2.500 2.200 3.800 1.987 1.870 2.119 0.330 20 0 "[ . 1 . 2]" 2
105 1 8 PRO HA 1 9 GLY H 2.800 2.500 3.100 2.432 2.308 3.413 0.313 1 0 "[ . 1 . 2]" 2
106 1 9 GLY HA3 1 10 MET H 3.400 3.100 3.700 3.363 3.118 3.484 . 0 0 "[ . 1 . 2]" 2
107 1 9 GLY HA2 1 10 MET H 3.100 2.800 3.400 3.251 3.052 3.490 0.090 1 0 "[ . 1 . 2]" 2
108 1 10 MET HA 1 11 ALA H 3.000 2.700 3.300 2.386 2.338 2.458 0.362 15 0 "[ . 1 . 2]" 2
109 1 11 ALA HA 1 12 ILE H 3.400 3.100 3.700 3.582 3.572 3.657 . 0 0 "[ . 1 . 2]" 2
110 1 12 ILE H 1 13 PRO HD3 3.900 3.600 4.200 4.051 3.452 4.270 0.148 1 0 "[ . 1 . 2]" 2
111 1 12 ILE H 1 13 PRO HD2 4.500 3.900 5.300 5.025 4.554 5.101 . 0 0 "[ . 1 . 2]" 2
112 1 12 ILE HA 1 13 PRO HD3 2.400 2.100 2.700 2.200 2.120 2.630 . 0 0 "[ . 1 . 2]" 2
113 1 12 ILE HA 1 13 PRO HD2 3.000 2.700 3.300 2.461 2.402 2.501 0.298 20 0 "[ . 1 . 2]" 2
114 1 13 PRO HA 1 14 HIS H 2.300 . 2.600 2.464 2.400 2.533 . 0 0 "[ . 1 . 2]" 2
115 1 14 HIS HA 1 15 ASN H 2.800 2.500 3.100 2.354 2.309 2.389 0.191 18 0 "[ . 1 . 2]" 2
116 1 15 ASN H 1 16 PRO HD3 2.400 2.100 2.700 2.077 1.993 2.242 0.107 7 0 "[ . 1 . 2]" 2
117 1 15 ASN H 1 16 PRO HD2 3.000 2.700 3.300 2.937 2.697 3.123 0.003 13 0 "[ . 1 . 2]" 2
118 1 15 ASN HA 1 16 PRO HD3 3.000 2.700 3.300 2.925 2.727 3.127 . 0 0 "[ . 1 . 2]" 2
119 1 15 ASN HA 1 16 PRO HD2 2.500 2.200 2.800 2.465 2.291 2.786 . 0 0 "[ . 1 . 2]" 2
120 1 16 PRO HA 1 17 LEU H 2.300 . 2.600 2.390 2.247 2.614 0.014 19 0 "[ . 1 . 2]" 2
121 1 17 LEU HA 1 18 ASP H 3.000 2.700 3.500 2.810 2.755 2.925 . 0 0 "[ . 1 . 2]" 2
122 1 18 ASP HA 1 19 SER H 3.100 2.800 3.400 3.517 3.496 3.550 0.150 15 0 "[ . 1 . 2]" 2
123 1 19 SER HA 1 20 CYS H 3.200 2.900 3.500 3.486 3.464 3.508 0.008 7 0 "[ . 1 . 2]" 2
124 1 20 CYS HA 1 21 ARG H 3.400 3.100 3.700 3.545 3.511 3.584 . 0 0 "[ . 1 . 2]" 2
125 1 21 ARG HA 1 22 TRP H 3.400 3.100 3.700 3.599 3.571 3.638 . 0 0 "[ . 1 . 2]" 2
126 1 22 TRP HA 1 23 TYR H 3.400 3.100 3.700 3.489 3.466 3.519 . 0 0 "[ . 1 . 2]" 2
127 1 23 TYR HA 1 24 VAL H 3.400 3.100 3.700 3.541 3.520 3.582 . 0 0 "[ . 1 . 2]" 2
128 1 24 VAL HA 1 25 SER H 3.400 3.100 3.700 3.561 3.549 3.590 . 0 0 "[ . 1 . 2]" 2
129 1 25 SER HA 1 26 THR H 3.400 3.100 3.700 3.558 3.540 3.574 . 0 0 "[ . 1 . 2]" 2
130 1 26 THR HA 1 27 ARG H 3.500 3.200 3.800 3.584 3.567 3.598 . 0 0 "[ . 1 . 2]" 2
131 1 27 ARG HA 1 28 THR H 3.500 3.200 3.800 3.482 3.467 3.497 . 0 0 "[ . 1 . 2]" 2
132 1 28 THR HA 1 29 CYS H 3.400 3.100 3.700 3.622 3.593 3.647 . 0 0 "[ . 1 . 2]" 2
133 1 41 LYS HA 1 42 ALA H 3.400 3.100 3.700 3.533 3.507 3.560 . 0 0 "[ . 1 . 2]" 2
134 1 42 ALA HA 1 43 ARG H 3.400 3.100 3.700 3.547 3.516 3.600 . 0 0 "[ . 1 . 2]" 2
135 1 43 ARG HA 1 44 CYS H 3.400 3.100 3.700 3.567 3.535 3.593 . 0 0 "[ . 1 . 2]" 2
136 1 44 CYS HA 1 45 CYS H 3.400 3.100 3.700 3.570 3.551 3.600 . 0 0 "[ . 1 . 2]" 2
137 1 45 CYS HA 1 46 ARG H 3.400 3.100 3.700 3.507 3.489 3.531 . 0 0 "[ . 1 . 2]" 2
138 1 46 ARG HA 1 47 GLN H 3.400 3.100 3.700 3.524 3.505 3.553 . 0 0 "[ . 1 . 2]" 2
139 1 47 GLN HA 1 48 LEU H 3.400 3.100 3.700 3.509 3.471 3.542 . 0 0 "[ . 1 . 2]" 2
140 1 48 LEU HA 1 49 GLU H 3.400 3.100 3.700 3.552 3.513 3.627 . 0 0 "[ . 1 . 2]" 2
141 1 49 GLU HA 1 50 ALA H 3.400 3.100 3.700 3.569 3.523 3.605 . 0 0 "[ . 1 . 2]" 2
142 1 50 ALA HA 1 51 ILE H 3.400 3.100 3.700 3.526 3.496 3.608 . 0 0 "[ . 1 . 2]" 2
143 1 51 ILE HA 1 52 PRO QD 2.300 . 3.600 1.921 1.856 1.969 0.144 14 0 "[ . 1 . 2]" 2
144 1 52 PRO HA 1 53 ALA H 2.300 . 2.600 2.218 2.162 2.282 . 0 0 "[ . 1 . 2]" 2
145 1 53 ALA HA 1 54 TYR H 2.300 . 3.800 3.527 3.488 3.592 . 0 0 "[ . 1 . 2]" 2
146 1 54 TYR HA 1 55 CYS H 2.300 . 3.800 2.529 2.166 3.585 . 0 0 "[ . 1 . 2]" 2
147 1 55 CYS HA 1 56 ARG H 3.700 3.400 4.000 3.307 3.143 3.606 0.257 2 0 "[ . 1 . 2]" 2
148 1 56 ARG HA 1 57 CYS H 4.200 3.600 5.000 3.556 3.498 3.586 0.102 14 0 "[ . 1 . 2]" 2
149 1 57 CYS HA 1 58 GLU H 3.900 3.600 4.200 3.627 3.583 3.649 0.017 5 0 "[ . 1 . 2]" 2
150 1 58 GLU HA 1 59 ALA H 3.500 3.200 3.800 3.610 3.584 3.625 . 0 0 "[ . 1 . 2]" 2
151 1 59 ALA HA 1 60 VAL H 3.100 2.800 3.400 3.557 3.545 3.568 0.168 1 0 "[ . 1 . 2]" 2
152 1 60 VAL HA 1 61 ARG H 3.400 3.100 3.700 3.562 3.534 3.581 . 0 0 "[ . 1 . 2]" 2
153 1 61 ARG HA 1 62 ILE H 3.400 3.100 3.700 3.517 3.486 3.595 . 0 0 "[ . 1 . 2]" 2
154 1 62 ILE HA 1 63 LEU H 3.400 3.100 3.700 3.517 3.500 3.533 . 0 0 "[ . 1 . 2]" 2
155 1 63 LEU HA 1 64 MET H 3.400 3.100 3.700 3.549 3.529 3.573 . 0 0 "[ . 1 . 2]" 2
156 1 64 MET HA 1 65 ASP H 3.400 3.100 3.700 3.596 3.579 3.610 . 0 0 "[ . 1 . 2]" 2
157 1 65 ASP HA 1 66 GLY H 3.400 3.100 3.700 3.475 3.450 3.504 . 0 0 "[ . 1 . 2]" 2
158 1 66 GLY H 1 66 GLY HA3 3.000 2.700 3.300 2.944 2.933 2.970 . 0 0 "[ . 1 . 2]" 2
159 1 66 GLY H 1 66 GLY HA2 2.500 2.200 2.800 2.383 2.371 2.424 . 0 0 "[ . 1 . 2]" 2
160 1 66 GLY HA3 1 67 VAL H 2.700 2.400 3.000 2.963 2.757 3.019 0.019 17 0 "[ . 1 . 2]" 2
161 1 66 GLY HA2 1 67 VAL H 2.500 2.200 2.800 2.279 2.247 2.333 . 0 0 "[ . 1 . 2]" 2
162 1 67 VAL HA 1 68 VAL H 2.300 . 2.600 2.376 2.346 2.399 . 0 0 "[ . 1 . 2]" 2
163 1 68 VAL HA 1 69 THR H 2.300 . 2.600 2.316 2.288 2.345 . 0 0 "[ . 1 . 2]" 2
164 1 69 THR HA 1 70 SER H 2.600 2.300 2.900 2.325 2.289 2.364 0.011 12 0 "[ . 1 . 2]" 2
165 1 70 SER HA 1 71 SER H 3.000 2.700 3.300 3.463 3.424 3.492 0.192 14 0 "[ . 1 . 2]" 2
166 1 71 SER HA 1 72 GLY H 3.300 3.000 3.600 3.438 3.405 3.463 . 0 0 "[ . 1 . 2]" 2
167 1 72 GLY HA3 1 73 GLN H 3.700 3.400 4.000 3.427 3.382 3.476 0.018 14 0 "[ . 1 . 2]" 2
168 1 72 GLY HA2 1 73 GLN H 3.700 3.400 4.000 3.243 3.210 3.283 0.190 5 0 "[ . 1 . 2]" 2
169 1 73 GLN HA 1 74 HIS H 2.300 . 2.600 2.391 2.370 2.419 . 0 0 "[ . 1 . 2]" 2
170 1 74 HIS HA 1 75 GLU H 2.300 . 2.600 2.343 2.313 2.365 . 0 0 "[ . 1 . 2]" 2
171 1 75 GLU HA 1 76 GLY H 2.300 . 2.600 2.626 2.583 2.699 0.099 19 0 "[ . 1 . 2]" 2
172 1 76 GLY HA3 1 77 ARG H 2.300 . 2.600 2.249 2.167 2.292 . 0 0 "[ . 1 . 2]" 2
173 1 76 GLY HA2 1 77 ARG H 3.000 2.700 3.300 3.026 2.962 3.137 . 0 0 "[ . 1 . 2]" 2
174 1 77 ARG HA 1 78 LEU H 2.800 2.500 3.100 3.095 2.970 3.161 0.061 15 0 "[ . 1 . 2]" 2
175 1 78 LEU HA 1 79 LEU H 3.400 3.100 3.700 3.463 3.411 3.495 . 0 0 "[ . 1 . 2]" 2
176 1 79 LEU HA 1 80 GLN H 2.200 . 2.500 2.263 2.180 2.324 . 0 0 "[ . 1 . 2]" 2
177 1 80 GLN HA 1 81 ASP H 2.200 . 2.500 2.526 2.436 2.607 0.107 11 0 "[ . 1 . 2]" 2
178 1 81 ASP HA 1 82 LEU H 2.200 . 2.500 2.145 2.096 2.182 . 0 0 "[ . 1 . 2]" 2
179 1 82 LEU H 1 83 PRO HD3 4.200 3.600 54.200 5.080 5.004 5.154 . 0 0 "[ . 1 . 2]" 2
180 1 82 LEU H 1 83 PRO HD2 4.200 3.600 54.200 4.812 4.735 4.868 . 0 0 "[ . 1 . 2]" 2
181 1 82 LEU HA 1 83 PRO HD3 2.200 . 2.500 2.417 2.374 2.509 0.009 16 0 "[ . 1 . 2]" 2
182 1 82 LEU HA 1 83 PRO HD2 3.000 2.700 3.300 2.818 2.742 2.884 . 0 0 "[ . 1 . 2]" 2
183 1 83 PRO HA 1 84 GLY H 2.200 . 2.500 2.211 2.180 2.231 . 0 0 "[ . 1 . 2]" 2
184 1 84 GLY H 1 84 GLY HA3 3.000 2.700 3.300 2.963 2.952 2.988 . 0 0 "[ . 1 . 2]" 2
185 1 84 GLY H 1 84 GLY HA2 2.300 . 2.600 2.391 2.373 2.428 . 0 0 "[ . 1 . 2]" 2
186 1 84 GLY HA3 1 85 CYS H 3.800 3.500 4.100 3.389 3.276 3.460 0.224 3 0 "[ . 1 . 2]" 2
187 1 84 GLY HA2 1 85 CYS H 3.400 3.100 3.700 3.319 3.178 3.493 . 0 0 "[ . 1 . 2]" 2
188 1 85 CYS H 1 86 PRO QD 3.700 3.600 4.000 3.471 3.284 3.702 0.316 14 0 "[ . 1 . 2]" 2
189 1 85 CYS HA 1 86 PRO QD 2.800 2.500 2.900 2.056 2.027 2.091 0.473 9 0 "[ . 1 . 2]" 2
190 1 86 PRO HA 1 87 ARG H 2.800 2.500 3.100 2.415 2.370 2.445 0.130 20 0 "[ . 1 . 2]" 2
191 1 87 ARG HA 1 88 GLN H 3.400 3.100 3.700 3.489 3.464 3.505 . 0 0 "[ . 1 . 2]" 2
192 1 88 GLN HA 1 89 VAL H 3.400 3.100 3.700 3.603 3.584 3.614 . 0 0 "[ . 1 . 2]" 2
193 1 89 VAL HA 1 90 GLN H 3.400 3.100 3.700 3.537 3.498 3.567 . 0 0 "[ . 1 . 2]" 2
194 1 90 GLN HA 1 91 ARG H 3.400 3.100 3.700 3.490 3.479 3.503 . 0 0 "[ . 1 . 2]" 2
195 1 91 ARG HA 1 92 ALA H 3.400 3.100 3.700 3.528 3.503 3.558 . 0 0 "[ . 1 . 2]" 2
196 1 92 ALA HA 1 93 PHE H 3.400 3.100 3.700 3.572 3.550 3.602 . 0 0 "[ . 1 . 2]" 2
197 1 93 PHE HA 1 94 ALA H 3.400 3.100 3.700 3.491 3.479 3.511 . 0 0 "[ . 1 . 2]" 2
198 1 95 PRO HA 1 96 LYS H 2.300 . 3.800 2.825 2.224 3.458 . 0 0 "[ . 1 . 2]" 2
199 1 96 LYS HA 1 97 LEU H 2.300 . 3.800 2.952 2.543 3.217 . 0 0 "[ . 1 . 2]" 2
200 1 97 LEU HA 1 98 VAL H 3.400 3.100 3.700 3.616 3.541 3.684 . 0 0 "[ . 1 . 2]" 2
201 1 98 VAL HA 1 99 THR H 3.400 3.100 3.700 3.057 2.931 3.304 0.169 17 0 "[ . 1 . 2]" 2
202 1 99 THR HA 1 100 GLU H 3.000 2.700 3.300 2.586 2.552 2.631 0.148 11 0 "[ . 1 . 2]" 2
203 1 100 GLU HA 1 101 VAL H 3.200 2.900 3.500 3.424 3.368 3.471 . 0 0 "[ . 1 . 2]" 2
204 1 101 VAL HA 1 102 GLU H 3.400 3.100 3.700 3.335 3.256 3.435 . 0 0 "[ . 1 . 2]" 2
205 1 102 GLU HA 1 103 CYS H 3.400 3.100 3.700 3.557 3.491 3.634 . 0 0 "[ . 1 . 2]" 2
206 1 103 CYS HA 1 104 ASN H 3.400 3.100 3.700 2.889 2.839 2.936 0.261 17 0 "[ . 1 . 2]" 2
207 1 104 ASN HA 1 105 LEU H 3.500 3.200 3.800 3.590 3.500 3.621 . 0 0 "[ . 1 . 2]" 2
208 1 105 LEU HA 1 106 ALA H 3.000 2.700 3.300 3.103 2.950 3.527 0.227 19 0 "[ . 1 . 2]" 2
209 1 106 ALA HA 1 107 THR H 2.500 2.200 2.800 2.291 2.172 2.480 0.028 2 0 "[ . 1 . 2]" 2
210 1 107 THR HA 1 108 ILE H 2.800 2.500 3.100 2.860 2.655 3.038 . 0 0 "[ . 1 . 2]" 2
211 1 108 ILE HA 1 109 HIS H 3.400 3.100 3.700 3.500 3.420 3.583 . 0 0 "[ . 1 . 2]" 2
212 1 109 HIS HA 1 110 GLY H 3.500 3.200 3.800 3.298 3.056 3.476 0.144 13 0 "[ . 1 . 2]" 2
213 1 110 GLY HA3 1 111 GLY H 3.500 3.200 3.800 3.537 3.487 3.635 . 0 0 "[ . 1 . 2]" 2
214 1 110 GLY HA2 1 111 GLY H 3.000 2.700 3.300 2.886 2.596 3.036 0.104 4 0 "[ . 1 . 2]" 2
215 1 111 GLY HA3 1 112 PRO QD 2.600 2.300 2.900 2.399 2.305 2.485 . 0 0 "[ . 1 . 2]" 2
216 1 111 GLY HA2 1 112 PRO QD 2.300 . 2.600 2.074 1.933 2.157 0.067 14 0 "[ . 1 . 2]" 2
217 1 112 PRO HA 1 113 PHE H 2.300 . 2.600 2.498 2.373 2.670 0.070 17 0 "[ . 1 . 2]" 2
218 1 113 PHE HA 1 114 CYS H 2.800 2.500 3.100 2.434 2.324 2.829 0.176 9 0 "[ . 1 . 2]" 2
219 1 114 CYS HA 1 115 LEU H 2.800 2.500 3.100 2.439 2.283 2.893 0.217 20 0 "[ . 1 . 2]" 2
220 1 115 LEU HA 1 116 SER H 2.300 . 3.800 2.961 2.175 3.588 . 0 0 "[ . 1 . 2]" 2
221 1 116 SER HA 1 117 LEU H 3.500 3.200 3.800 3.436 2.879 3.586 0.321 17 0 "[ . 1 . 2]" 2
222 1 117 LEU HA 1 118 LEU H 3.400 3.100 3.700 3.293 2.941 3.586 0.159 7 0 "[ . 1 . 2]" 2
223 1 118 LEU HA 1 119 GLY H 3.400 3.100 3.700 3.476 3.431 3.527 . 0 0 "[ . 1 . 2]" 2
224 1 119 GLY QA 1 120 ALA H 2.800 2.500 4.100 2.376 2.142 2.816 0.358 5 0 "[ . 1 . 2]" 2
225 1 120 ALA HA 1 121 GLY H 2.800 2.500 3.100 2.592 2.429 3.217 0.117 20 0 "[ . 1 . 2]" 2
226 1 121 GLY QA 1 122 GLU H 2.800 2.500 4.100 2.899 2.850 2.966 . 0 0 "[ . 1 . 2]" 2
227 1 14 HIS H 1 14 HIS HB3 3.000 2.700 3.300 3.536 3.526 3.553 0.253 11 0 "[ . 1 . 2]" 2
228 1 14 HIS H 1 14 HIS HB2 2.400 2.100 2.700 2.505 2.399 2.661 . 0 0 "[ . 1 . 2]" 2
229 1 14 HIS HA 1 14 HIS HB3 2.400 2.100 2.700 2.438 2.383 2.482 . 0 0 "[ . 1 . 2]" 2
230 1 14 HIS HB3 1 14 HIS HD2 3.600 3.300 3.900 3.955 3.927 3.974 0.074 8 0 "[ . 1 . 2]" 2
231 1 14 HIS HB2 1 14 HIS HD2 2.800 2.500 3.100 2.942 2.871 2.992 . 0 0 "[ . 1 . 2]" 2
232 1 14 HIS HB3 1 15 ASN H 3.400 3.100 3.700 3.070 3.006 3.171 0.094 19 0 "[ . 1 . 2]" 2
233 1 14 HIS HB2 1 15 ASN H 4.200 3.600 5.000 3.964 3.821 4.037 . 0 0 "[ . 1 . 2]" 2
234 1 22 TRP H 1 22 TRP HB3 3.600 3.300 3.900 3.646 3.635 3.657 . 0 0 "[ . 1 . 2]" 2
235 1 22 TRP H 1 22 TRP HB2 2.800 2.500 3.100 2.410 2.386 2.438 0.114 9 0 "[ . 1 . 2]" 2
236 1 22 TRP HA 1 22 TRP HB3 2.400 2.100 2.700 2.578 2.544 2.594 . 0 0 "[ . 1 . 2]" 2
237 1 22 TRP HB3 1 22 TRP HD1 3.200 2.900 3.500 3.562 3.549 3.587 0.087 5 0 "[ . 1 . 2]" 2
238 1 22 TRP HB2 1 22 TRP HD1 2.800 2.500 3.100 2.538 2.514 2.555 . 0 0 "[ . 1 . 2]" 2
239 1 22 TRP HB3 1 22 TRP HE3 2.400 2.100 2.700 2.819 2.771 2.853 0.153 15 0 "[ . 1 . 2]" 2
240 1 22 TRP HB2 1 22 TRP HE3 3.500 3.200 3.800 4.062 4.041 4.085 0.285 14 0 "[ . 1 . 2]" 2
241 1 29 CYS H 1 29 CYS HB3 3.600 3.300 3.900 3.697 3.618 3.741 . 0 0 "[ . 1 . 2]" 2
242 1 29 CYS H 1 29 CYS HB2 2.700 2.400 3.000 2.665 2.356 2.796 0.044 3 0 "[ . 1 . 2]" 2
243 1 29 CYS HA 1 29 CYS HB3 2.500 2.200 2.800 2.410 2.341 2.609 . 0 0 "[ . 1 . 2]" 2
244 1 29 CYS HA 1 29 CYS HB2 3.200 2.900 3.500 3.009 3.002 3.032 . 0 0 "[ . 1 . 2]" 2
245 1 29 CYS HB3 1 30 GLY H 4.200 3.600 54.200 4.455 4.274 4.531 . 0 0 "[ . 1 . 2]" 2
246 1 29 CYS HB2 1 30 GLY H 3.600 3.300 3.900 3.814 3.701 3.920 0.020 3 0 "[ . 1 . 2]" 2
247 1 64 MET H 1 64 MET HB3 2.500 2.200 2.800 2.647 2.422 2.761 . 0 0 "[ . 1 . 2]" 2
248 1 64 MET H 1 64 MET HB2 2.300 . 2.600 2.542 2.429 2.678 0.078 20 0 "[ . 1 . 2]" 2
249 1 64 MET HA 1 64 MET HB2 2.400 2.100 2.700 2.543 2.452 2.607 . 0 0 "[ . 1 . 2]" 2
250 1 64 MET HB3 1 65 ASP H 2.600 2.300 2.900 2.351 2.288 2.453 0.012 3 0 "[ . 1 . 2]" 2
251 1 64 MET HB2 1 65 ASP H 4.200 3.600 54.200 3.676 3.603 3.817 . 0 0 "[ . 1 . 2]" 2
252 1 64 MET QG 1 65 ASP H 4.200 3.600 6.000 3.769 3.184 4.268 0.416 20 0 "[ . 1 . 2]" 2
253 1 65 ASP H 1 65 ASP HB3 3.800 3.500 4.100 3.660 3.634 3.712 . 0 0 "[ . 1 . 2]" 2
254 1 65 ASP H 1 65 ASP HB2 2.800 2.500 3.100 2.501 2.394 2.847 0.106 7 0 "[ . 1 . 2]" 2
255 1 65 ASP HA 1 65 ASP HB3 2.400 2.100 2.700 2.560 2.349 2.621 . 0 0 "[ . 1 . 2]" 2
256 1 65 ASP HB3 1 66 GLY H 4.200 3.600 54.200 3.992 3.881 4.335 . 0 0 "[ . 1 . 2]" 2
257 1 65 ASP HB2 1 66 GLY H 4.200 3.600 5.000 3.353 3.303 3.382 0.297 12 0 "[ . 1 . 2]" 2
258 1 74 HIS H 1 74 HIS HB3 3.200 2.900 3.500 3.640 3.623 3.672 0.172 20 0 "[ . 1 . 2]" 2
259 1 74 HIS H 1 74 HIS HB2 2.600 2.300 2.900 2.418 2.396 2.456 . 0 0 "[ . 1 . 2]" 2
260 1 74 HIS HA 1 74 HIS HB3 2.400 2.100 2.700 2.576 2.534 2.594 . 0 0 "[ . 1 . 2]" 2
261 1 74 HIS HA 1 74 HIS HB2 3.000 2.700 3.300 3.011 3.005 3.023 . 0 0 "[ . 1 . 2]" 2
262 1 74 HIS HB3 1 74 HIS HD2 4.200 3.600 5.000 3.963 3.941 3.982 . 0 0 "[ . 1 . 2]" 2
263 1 74 HIS HB2 1 74 HIS HD2 3.400 2.400 3.700 3.369 3.315 3.410 . 0 0 "[ . 1 . 2]" 2
264 1 74 HIS HB3 1 75 GLU H 2.400 2.100 2.700 2.691 2.659 2.706 0.006 5 0 "[ . 1 . 2]" 2
265 1 74 HIS HB2 1 75 GLU H 3.500 3.200 3.800 3.924 3.879 3.940 0.140 19 0 "[ . 1 . 2]" 2
266 1 80 GLN HB3 1 81 ASP H 2.300 . 2.600 2.156 1.993 2.326 0.007 17 0 "[ . 1 . 2]" 2
267 1 80 GLN HB2 1 81 ASP H 3.200 2.900 3.500 3.316 2.944 3.525 0.025 18 0 "[ . 1 . 2]" 2
268 1 81 ASP H 1 81 ASP HB3 3.300 3.000 3.600 3.607 3.585 3.628 0.028 18 0 "[ . 1 . 2]" 2
269 1 81 ASP H 1 81 ASP HB2 2.500 2.200 2.800 2.513 2.389 2.695 . 0 0 "[ . 1 . 2]" 2
270 1 81 ASP HA 1 81 ASP HB3 2.400 2.100 2.700 2.488 2.414 2.589 . 0 0 "[ . 1 . 2]" 2
271 1 81 ASP HB3 1 82 LEU H 3.400 3.100 3.700 3.599 3.038 3.799 0.099 4 0 "[ . 1 . 2]" 2
272 1 81 ASP HB2 1 82 LEU H 4.200 3.600 5.000 4.336 3.963 4.445 . 0 0 "[ . 1 . 2]" 2
273 1 87 ARG H 1 87 ARG HB3 3.300 3.000 3.600 3.595 3.581 3.609 0.009 4 0 "[ . 1 . 2]" 2
274 1 87 ARG H 1 87 ARG HB2 2.400 2.100 2.700 2.586 2.402 2.664 . 0 0 "[ . 1 . 2]" 2
275 1 87 ARG HA 1 87 ARG HB3 2.600 2.300 2.900 2.476 2.451 2.547 . 0 0 "[ . 1 . 2]" 2
276 1 87 ARG HA 1 87 ARG HB2 3.200 2.900 3.500 3.032 3.019 3.036 . 0 0 "[ . 1 . 2]" 2
277 1 87 ARG HB3 1 88 GLN H 3.400 3.100 3.700 3.811 3.731 3.853 0.153 9 0 "[ . 1 . 2]" 2
278 1 87 ARG HB2 1 88 GLN H 2.800 2.500 3.100 2.756 2.716 2.858 . 0 0 "[ . 1 . 2]" 2
279 1 4 THR MG 1 5 SER H 4.200 3.600 6.000 3.675 3.222 4.113 0.378 5 0 "[ . 1 . 2]" 2
280 1 10 MET QB 1 11 ALA H 4.200 3.600 6.000 3.702 3.522 3.908 0.078 1 0 "[ . 1 . 2]" 2
281 1 10 MET QG 1 11 ALA H 4.200 3.600 6.000 4.524 4.223 4.807 . 0 0 "[ . 1 . 2]" 2
282 1 13 PRO HA 1 13 PRO HB3 2.200 . 2.500 2.283 2.270 2.291 . 0 0 "[ . 1 . 2]" 2
283 1 13 PRO HA 1 13 PRO HB2 2.700 2.400 3.000 2.746 2.739 2.758 . 0 0 "[ . 1 . 2]" 2
284 1 13 PRO HB3 1 14 HIS H 3.000 2.700 3.300 3.351 3.289 3.408 0.108 9 0 "[ . 1 . 2]" 2
285 1 13 PRO HB2 1 14 HIS H 2.400 2.100 2.700 2.516 2.441 2.662 . 0 0 "[ . 1 . 2]" 2
286 1 13 PRO HB3 1 14 HIS HD2 4.200 3.600 5.000 4.291 4.146 4.391 . 0 0 "[ . 1 . 2]" 2
287 1 13 PRO HB2 1 14 HIS HD2 3.800 3.500 4.100 4.084 3.895 4.155 0.055 15 0 "[ . 1 . 2]" 2
288 1 13 PRO HA 1 14 HIS HD2 3.500 3.200 3.800 3.292 3.144 3.766 0.056 15 0 "[ . 1 . 2]" 2
289 1 18 ASP H 1 18 ASP HB3 2.500 2.200 2.800 2.700 2.528 2.800 . 0 0 "[ . 1 . 2]" 2
290 1 18 ASP H 1 18 ASP HB2 4.000 3.700 4.400 3.655 3.642 3.677 0.058 1 0 "[ . 1 . 2]" 2
291 1 18 ASP HB3 1 19 SER H 4.200 3.600 5.000 3.894 3.655 4.085 . 0 0 "[ . 1 . 2]" 2
292 1 18 ASP HB2 1 19 SER H 4.200 3.600 5.000 3.679 3.576 3.829 0.024 18 0 "[ . 1 . 2]" 2
293 1 19 SER HB3 1 20 CYS H 2.800 2.500 3.100 3.026 2.978 3.159 0.059 16 0 "[ . 1 . 2]" 2
294 1 19 SER HB2 1 20 CYS H 3.500 3.200 3.800 3.683 3.186 3.984 0.184 7 0 "[ . 1 . 2]" 2
295 1 21 ARG HB3 1 22 TRP H 3.400 3.100 5.700 3.084 2.825 3.547 0.275 17 0 "[ . 1 . 2]" 2
296 1 21 ARG HE 1 22 TRP HH2 4.200 3.600 5.000 4.800 3.969 5.014 0.014 10 0 "[ . 1 . 2]" 2
297 1 21 ARG HE 1 22 TRP HZ2 4.200 3.600 5.000 4.121 3.625 4.956 . 0 0 "[ . 1 . 2]" 2
298 1 22 TRP HB3 1 23 TYR H 4.200 3.600 5.000 3.750 3.610 3.836 . 0 0 "[ . 1 . 2]" 2
299 1 23 TYR QB 1 23 TYR HD1 2.600 2.300 3.900 2.806 2.582 3.078 . 0 0 "[ . 1 . 2]" 2
300 1 23 TYR QB 1 23 TYR HD2 2.600 2.300 3.900 2.312 2.245 2.426 0.055 6 0 "[ . 1 . 2]" 2
301 1 23 TYR HB3 1 24 VAL H 3.200 2.900 3.500 2.895 2.835 2.970 0.065 19 0 "[ . 1 . 2]" 2
302 1 23 TYR QD 1 24 VAL H 2.800 2.500 5.100 4.187 3.661 4.412 . 0 0 "[ . 1 . 2]" 2
303 1 23 TYR QE 1 24 VAL H 4.200 3.600 7.000 6.054 5.910 6.238 . 0 0 "[ . 1 . 2]" 2
304 1 23 TYR QE 1 24 VAL HA 4.200 3.600 7.000 5.355 4.699 5.730 . 0 0 "[ . 1 . 2]" 2
305 1 24 VAL H 1 24 VAL HB 2.300 . 2.600 2.586 2.492 2.645 0.045 17 0 "[ . 1 . 2]" 2
306 1 24 VAL HB 1 25 SER H 2.800 2.500 3.100 2.565 2.477 2.668 0.023 9 0 "[ . 1 . 2]" 2
307 1 24 VAL QG 1 25 SER H 4.000 3.400 5.800 3.230 3.151 3.298 0.249 7 0 "[ . 1 . 2]" 2
308 1 26 THR HB 1 27 ARG H 2.800 2.500 3.100 2.476 2.455 2.523 0.045 16 0 "[ . 1 . 2]" 2
309 1 26 THR MG 1 27 ARG H 3.000 2.700 4.300 3.024 2.681 3.322 0.019 9 0 "[ . 1 . 2]" 2
310 1 26 THR HA 1 27 ARG HA 4.200 3.600 5.000 4.808 4.776 4.838 . 0 0 "[ . 1 . 2]" 2
311 1 26 THR MG 1 27 ARG HA 4.200 3.600 6.000 3.266 2.986 3.555 0.614 7 4 "[ . + *1 - *2]" 2
312 1 27 ARG QB 1 28 THR H 3.000 2.700 4.300 2.919 2.881 2.982 . 0 0 "[ . 1 . 2]" 2
313 1 28 THR HB 1 29 CYS H 3.500 3.200 3.800 3.326 3.193 3.444 0.007 19 0 "[ . 1 . 2]" 2
314 1 28 THR MG 1 29 CYS H 4.200 3.900 5.500 3.726 3.567 3.781 0.333 15 0 "[ . 1 . 2]" 2
315 1 35 LEU QB 1 36 ALA H 3.000 2.700 4.300 3.295 2.027 3.840 0.673 2 2 "[-+ . 1 . 2]" 2
316 1 35 LEU QD 1 36 ALA H 3.000 2.700 5.700 2.963 1.944 4.195 0.756 7 3 "[ *. + - . 2]" 2
317 1 36 ALA MB 1 37 THR H 2.600 2.300 3.900 2.748 2.473 3.198 . 0 0 "[ . 1 . 2]" 2
318 1 37 THR HB 1 38 GLN H 2.600 2.300 2.900 2.852 2.306 2.984 0.084 2 0 "[ . 1 . 2]" 2
319 1 37 THR MG 1 38 GLN H 3.500 3.200 4.800 3.943 3.603 4.075 . 0 0 "[ . 1 . 2]" 2
320 1 38 GLN HG3 1 39 GLU H 3.400 3.100 5.700 4.775 3.197 5.294 . 0 0 "[ . 1 . 2]" 2
321 1 39 GLU HB3 1 40 MET H 2.800 2.500 5.100 3.595 3.208 3.888 . 0 0 "[ . 1 . 2]" 2
322 1 39 GLU HG3 1 40 MET H 4.200 3.900 6.500 4.637 4.165 4.958 . 0 0 "[ . 1 . 2]" 2
323 1 40 MET HB2 1 41 LYS H 2.900 2.600 3.200 3.339 3.285 3.405 0.205 13 0 "[ . 1 . 2]" 2
324 1 40 MET QG 1 41 LYS H 4.200 3.600 6.000 3.692 3.564 4.047 0.036 19 0 "[ . 1 . 2]" 2
325 1 41 LYS HB3 1 42 ALA H 3.000 2.700 5.300 2.709 2.650 2.832 0.050 1 0 "[ . 1 . 2]" 2
326 1 42 ALA MB 1 43 ARG H 2.800 2.500 4.100 2.550 2.396 2.741 0.104 18 0 "[ . 1 . 2]" 2
327 1 43 ARG HB3 1 44 CYS H 3.000 2.700 5.300 3.082 2.708 4.089 . 0 0 "[ . 1 . 2]" 2
328 1 43 ARG HD3 1 44 CYS H 4.200 3.600 5.000 4.815 4.032 5.065 0.065 18 0 "[ . 1 . 2]" 2
329 1 43 ARG HD2 1 44 CYS H 4.200 3.600 5.000 4.926 4.505 5.073 0.073 3 0 "[ . 1 . 2]" 2
330 1 44 CYS HB3 1 45 CYS H 4.200 3.600 5.000 3.539 3.477 3.577 0.123 17 0 "[ . 1 . 2]" 2
331 1 44 CYS HB2 1 45 CYS H 3.000 2.700 3.300 2.867 2.792 2.933 . 0 0 "[ . 1 . 2]" 2
332 1 45 CYS HB3 1 46 ARG H 3.500 3.200 3.800 3.739 3.629 3.894 0.094 11 0 "[ . 1 . 2]" 2
333 1 45 CYS HB2 1 46 ARG H 3.300 3.000 3.600 2.950 2.890 3.013 0.110 11 0 "[ . 1 . 2]" 2
334 1 46 ARG HB3 1 47 GLN H 3.200 2.900 3.500 2.778 2.744 2.810 0.156 14 0 "[ . 1 . 2]" 2
335 1 46 ARG HB2 1 47 GLN H 3.200 2.900 3.500 3.700 3.679 3.719 0.219 19 0 "[ . 1 . 2]" 2
336 1 47 GLN HB3 1 48 LEU H 4.200 3.600 5.000 3.887 3.568 4.092 0.032 5 0 "[ . 1 . 2]" 2
337 1 47 GLN HB2 1 48 LEU H 3.000 2.700 3.300 2.780 2.635 2.926 0.065 5 0 "[ . 1 . 2]" 2
338 1 47 GLN HG3 1 48 LEU H 4.200 3.600 5.000 4.407 4.208 4.625 . 0 0 "[ . 1 . 2]" 2
339 1 47 GLN HG2 1 48 LEU H 4.200 3.600 5.000 4.401 4.070 4.680 . 0 0 "[ . 1 . 2]" 2
340 1 48 LEU HB3 1 49 GLU H 3.000 2.700 3.300 2.682 2.543 2.947 0.157 11 0 "[ . 1 . 2]" 2
341 1 48 LEU HB2 1 49 GLU H 3.800 3.500 4.100 3.780 3.639 3.937 . 0 0 "[ . 1 . 2]" 2
342 1 49 GLU QB 1 50 ALA H 2.800 2.500 4.100 2.568 2.196 2.899 0.304 14 0 "[ . 1 . 2]" 2
343 1 49 GLU QG 1 50 ALA H 3.800 3.500 5.100 4.188 3.514 4.585 . 0 0 "[ . 1 . 2]" 2
344 1 50 ALA MB 1 51 ILE H 3.000 2.700 4.300 2.500 2.223 2.786 0.477 11 0 "[ . 1 . 2]" 2
345 1 52 PRO HB3 1 53 ALA H 4.200 3.600 54.200 3.714 3.590 3.847 0.010 11 0 "[ . 1 . 2]" 2
346 1 52 PRO HB2 1 53 ALA H 3.400 3.100 3.700 3.243 3.087 3.428 0.013 4 0 "[ . 1 . 2]" 2
347 1 62 ILE HB 1 63 LEU H 3.000 2.700 3.300 2.952 2.830 3.039 . 0 0 "[ . 1 . 2]" 2
348 1 62 ILE QG 1 63 LEU H 4.200 3.600 6.000 4.316 3.838 4.631 . 0 0 "[ . 1 . 2]" 2
349 1 67 VAL MG1 1 68 VAL H 3.400 3.100 4.700 3.590 3.257 3.792 . 0 0 "[ . 1 . 2]" 2
350 1 67 VAL MG2 1 68 VAL H 2.200 . 3.500 1.906 1.809 1.967 0.091 7 0 "[ . 1 . 2]" 2
351 1 68 VAL H 1 68 VAL HB 2.300 . 2.600 2.513 2.434 2.566 . 0 0 "[ . 1 . 2]" 2
352 1 68 VAL H 1 68 VAL QG . 3.200 3.800 2.882 2.786 2.972 0.414 11 0 "[ . 1 . 2]" 2
353 1 68 VAL HB 1 69 THR H 4.000 3.400 4.800 3.840 3.755 3.919 . 0 0 "[ . 1 . 2]" 2
354 1 68 VAL QG 1 69 THR H 4.000 3.400 4.100 1.950 1.858 2.000 1.542 20 20 [-******************+] 2
355 1 69 THR HB 1 70 SER H 2.300 . 2.600 2.547 2.481 2.615 0.015 19 0 "[ . 1 . 2]" 2
356 1 69 THR MG 1 70 SER H 3.200 2.900 4.500 3.643 3.571 3.767 . 0 0 "[ . 1 . 2]" 2
357 1 70 SER QB 1 71 SER H 2.600 2.300 3.900 2.756 2.629 3.031 . 0 0 "[ . 1 . 2]" 2
358 1 71 SER HB3 1 72 GLY H 4.200 3.600 5.000 4.341 4.293 4.384 . 0 0 "[ . 1 . 2]" 2
359 1 71 SER HB2 1 72 GLY H 3.600 3.300 3.900 3.914 3.889 3.928 0.028 12 0 "[ . 1 . 2]" 2
360 1 73 GLN H 1 73 GLN HB3 3.600 3.300 3.900 3.685 3.610 3.743 . 0 0 "[ . 1 . 2]" 2
361 1 73 GLN H 1 73 GLN HB2 2.500 2.200 2.800 2.504 2.329 2.713 . 0 0 "[ . 1 . 2]" 2
362 1 73 GLN HB3 1 74 HIS H 3.200 2.200 3.500 2.713 2.664 2.761 . 0 0 "[ . 1 . 2]" 2
363 1 73 GLN HB2 1 74 HIS H 4.000 3.400 4.800 3.790 3.575 3.991 . 0 0 "[ . 1 . 2]" 2
364 1 73 GLN HA 1 74 HIS HD2 3.200 2.900 3.500 3.280 3.008 3.400 . 0 0 "[ . 1 . 2]" 2
365 1 78 LEU QB 1 79 LEU H 4.200 3.600 6.000 3.156 3.010 3.283 0.590 9 7 "[ *** +1 .* -*2]" 2
366 1 81 ASP HA 1 82 LEU HA 4.200 3.600 5.000 4.495 4.466 4.519 . 0 0 "[ . 1 . 2]" 2
367 1 83 PRO HA 1 83 PRO HB3 2.200 . 2.500 2.291 2.279 2.301 . 0 0 "[ . 1 . 2]" 2
368 1 83 PRO HB3 1 84 GLY H 4.200 3.600 5.000 4.330 4.292 4.368 . 0 0 "[ . 1 . 2]" 2
369 1 83 PRO HB2 1 84 GLY H 3.800 3.500 4.100 4.067 4.011 4.090 . 0 0 "[ . 1 . 2]" 2
370 1 85 CYS HA 1 86 PRO QG 3.400 3.100 4.700 3.994 3.965 4.034 . 0 0 "[ . 1 . 2]" 2
371 1 86 PRO HB3 1 87 ARG H 4.200 3.600 5.000 3.531 3.461 3.594 0.139 2 0 "[ . 1 . 2]" 2
372 1 86 PRO HB3 1 88 GLN H 3.400 3.100 3.700 3.944 3.895 3.981 0.281 3 0 "[ . 1 . 2]" 2
373 1 87 ARG QG 1 88 GLN H 3.000 2.700 4.300 3.964 3.898 4.091 . 0 0 "[ . 1 . 2]" 2
374 1 88 GLN QB 1 89 VAL H 3.200 2.900 4.500 2.392 2.158 2.673 0.742 20 12 "[ ***** *** *.- *+]" 2
375 1 89 VAL H 1 89 VAL HB 2.000 . 2.300 2.470 2.440 2.503 0.203 20 0 "[ . 1 . 2]" 2
376 1 89 VAL H 1 89 VAL MG1 3.000 2.700 4.300 3.726 3.716 3.733 . 0 0 "[ . 1 . 2]" 2
377 1 89 VAL H 1 89 VAL MG2 2.100 . 3.400 1.955 1.842 2.171 . 0 0 "[ . 1 . 2]" 2
378 1 89 VAL HB 1 90 GLN H 3.000 2.700 3.300 2.561 2.532 2.601 0.168 2 0 "[ . 1 . 2]" 2
379 1 89 VAL MG1 1 90 GLN H 3.000 2.700 4.300 3.511 3.389 3.567 . 0 0 "[ . 1 . 2]" 2
380 1 89 VAL MG2 1 90 GLN H 3.000 2.700 4.300 3.737 3.712 3.812 . 0 0 "[ . 1 . 2]" 2
381 1 89 VAL MG1 1 90 GLN QE 4.200 3.600 7.000 3.924 2.867 4.798 0.733 5 4 "[ *+ 1 *.- 2]" 2
382 1 89 VAL MG2 1 90 GLN QE 4.200 3.600 7.000 4.355 3.311 5.192 0.289 14 0 "[ . 1 . 2]" 2
383 1 91 ARG HB3 1 92 ALA H 3.200 2.900 3.500 2.980 2.858 3.206 0.042 19 0 "[ . 1 . 2]" 2
384 1 91 ARG HB2 1 92 ALA H 3.800 3.500 4.100 3.655 3.437 4.014 0.063 3 0 "[ . 1 . 2]" 2
385 1 92 ALA MB 1 93 PHE H 2.800 2.500 4.100 2.464 2.287 2.569 0.213 20 0 "[ . 1 . 2]" 2
386 1 93 PHE QD 1 94 ALA HA 2.300 . 4.600 3.188 2.712 4.577 . 0 0 "[ . 1 . 2]" 2
387 1 93 PHE QE 1 94 ALA HA 3.400 3.100 5.700 4.545 4.180 5.439 . 0 0 "[ . 1 . 2]" 2
388 1 93 PHE QD 1 94 ALA MB 4.200 3.600 8.000 4.300 4.057 5.098 . 0 0 "[ . 1 . 2]" 2
389 1 93 PHE QB 1 94 ALA H 3.200 2.900 3.500 2.901 2.845 2.949 0.055 2 0 "[ . 1 . 2]" 2
390 1 98 VAL MG2 1 99 THR H 4.200 3.600 4.300 3.296 2.813 3.512 0.787 1 2 "[+ - 1 . 2]" 2
391 1 98 VAL HB 1 99 THR H 4.200 3.600 5.000 4.457 4.149 4.560 . 0 0 "[ . 1 . 2]" 2
392 1 98 VAL MG1 1 99 THR H 3.600 3.300 4.900 4.227 4.174 4.312 . 0 0 "[ . 1 . 2]" 2
393 1 98 VAL MG2 1 99 THR HA 3.600 3.000 4.900 3.624 3.389 3.883 . 0 0 "[ . 1 . 2]" 2
394 1 99 THR HB 1 100 GLU H 2.800 2.500 3.100 2.472 2.433 2.578 0.067 6 0 "[ . 1 . 2]" 2
395 1 99 THR MG 1 100 GLU H 4.200 3.600 6.000 3.928 3.878 4.016 . 0 0 "[ . 1 . 2]" 2
396 1 100 GLU QB 1 101 VAL H 2.800 2.500 4.100 3.493 3.435 3.872 . 0 0 "[ . 1 . 2]" 2
397 1 100 GLU QG 1 101 VAL H 4.200 3.600 6.000 4.536 2.729 4.926 0.871 5 1 "[ + 1 . 2]" 2
398 1 101 VAL QG 1 102 GLU H 2.800 2.500 5.500 3.691 3.661 3.710 . 0 0 "[ . 1 . 2]" 2
399 1 101 VAL HB 1 102 GLU H 4.200 3.600 5.000 3.622 3.543 3.704 0.057 1 0 "[ . 1 . 2]" 2
400 1 102 GLU QB 1 103 CYS H 2.400 2.100 3.700 1.899 1.791 2.016 0.309 19 0 "[ . 1 . 2]" 2
401 1 103 CYS QB 1 104 ASN H 4.200 3.600 5.000 3.896 3.844 3.960 . 0 0 "[ . 1 . 2]" 2
402 1 106 ALA MB 1 107 THR H 3.600 3.300 4.900 2.894 2.465 3.354 0.835 14 10 "[ ** * 1***+-** 2]" 2
403 1 107 THR HA 1 108 ILE MG 4.200 3.600 6.000 4.548 4.396 4.771 . 0 0 "[ . 1 . 2]" 2
404 1 107 THR HB 1 108 ILE MG 3.400 3.100 4.700 3.394 3.209 3.680 . 0 0 "[ . 1 . 2]" 2
405 1 107 THR HB 1 108 ILE H 2.600 2.300 2.900 2.263 2.142 2.460 0.158 4 0 "[ . 1 . 2]" 2
406 1 107 THR MG 1 108 ILE H 3.800 3.500 5.100 3.764 3.577 3.933 . 0 0 "[ . 1 . 2]" 2
407 1 108 ILE MG 1 109 HIS H 2.800 2.500 4.100 2.069 1.865 2.318 0.635 13 7 "[ -*. * +*. ** 2]" 2
408 1 108 ILE MG 1 109 HIS HD2 2.800 2.500 4.100 2.391 1.936 3.487 0.564 17 2 "[ - . 1 . + 2]" 2
409 1 108 ILE MG 1 109 HIS HE1 3.600 3.300 4.900 4.037 3.613 4.171 . 0 0 "[ . 1 . 2]" 2
410 1 109 HIS HB3 1 110 GLY H 4.200 3.600 5.000 4.370 4.215 4.718 . 0 0 "[ . 1 . 2]" 2
411 1 109 HIS HB2 1 110 GLY H 4.200 3.600 5.000 3.725 3.476 4.398 0.124 17 0 "[ . 1 . 2]" 2
412 1 118 LEU HB3 1 119 GLY H 3.400 3.100 3.700 3.884 3.801 3.936 0.236 15 0 "[ . 1 . 2]" 2
413 1 118 LEU HB2 1 119 GLY H 4.200 3.600 5.000 3.417 3.329 3.484 0.271 20 0 "[ . 1 . 2]" 2
414 1 120 ALA MB 1 121 GLY H 3.000 2.700 4.300 3.529 1.874 3.718 0.826 20 2 "[ . 1 . - +]" 2
415 1 22 TRP HE3 1 32 GLY HA3 3.000 2.700 3.300 3.229 2.882 3.344 0.044 17 0 "[ . 1 . 2]" 2
416 1 22 TRP HE3 1 32 GLY HA2 2.000 . 52.000 2.817 2.583 3.059 . 0 0 "[ . 1 . 2]" 2
417 1 32 GLY H 1 32 GLY HA3 2.600 2.300 2.900 2.957 2.942 2.965 0.065 19 0 "[ . 1 . 2]" 2
418 1 32 GLY H 1 32 GLY HA2 2.300 . 2.600 2.603 2.568 2.648 0.048 7 0 "[ . 1 . 2]" 2
419 1 22 TRP HE3 1 33 PRO HD3 3.800 3.500 4.200 3.546 3.469 3.748 0.031 15 0 "[ . 1 . 2]" 2
420 1 22 TRP HE3 1 33 PRO HD2 3.500 3.200 3.800 3.528 3.326 3.695 . 0 0 "[ . 1 . 2]" 2
421 1 22 TRP HD1 1 33 PRO HD2 4.200 3.600 5.000 5.053 5.004 5.097 0.097 19 0 "[ . 1 . 2]" 2
422 1 22 TRP HD1 1 33 PRO HD3 2.000 . 52.000 4.654 4.247 4.979 . 0 0 "[ . 1 . 2]" 2
423 1 29 CYS HA 1 30 GLY H 2.800 2.500 3.100 3.152 3.098 3.213 0.113 2 0 "[ . 1 . 2]" 2
424 1 30 GLY H 1 30 GLY HA3 2.900 2.600 3.200 2.842 2.817 2.866 . 0 0 "[ . 1 . 2]" 2
425 1 30 GLY H 1 30 GLY HA2 2.700 2.400 3.000 2.363 2.357 2.369 0.043 7 0 "[ . 1 . 2]" 2
426 1 30 GLY HA3 1 31 VAL H 3.600 3.300 3.900 3.477 3.432 3.510 . 0 0 "[ . 1 . 2]" 2
427 1 30 GLY HA2 1 31 VAL H 2.900 2.600 3.200 3.079 2.977 3.151 . 0 0 "[ . 1 . 2]" 2
428 1 31 VAL HA 1 32 GLY H 2.500 2.200 2.800 2.431 2.324 2.472 . 0 0 "[ . 1 . 2]" 2
429 1 32 GLY H 1 33 PRO HD2 4.200 3.600 54.200 5.014 4.969 5.047 . 0 0 "[ . 1 . 2]" 2
430 1 32 GLY H 1 33 PRO HD3 4.200 3.600 54.200 4.964 4.910 5.032 . 0 0 "[ . 1 . 2]" 2
431 1 32 GLY HA3 1 33 PRO HD3 3.700 3.400 4.200 3.320 3.280 3.341 0.120 7 0 "[ . 1 . 2]" 2
432 1 32 GLY HA3 1 33 PRO HD2 3.100 2.800 3.400 2.529 2.489 2.558 0.311 14 0 "[ . 1 . 2]" 2
433 1 32 GLY HA2 1 33 PRO HD3 3.100 2.800 3.400 2.696 2.654 2.771 0.146 9 0 "[ . 1 . 2]" 2
434 1 32 GLY HA2 1 33 PRO HD2 2.800 2.500 3.100 2.974 2.914 3.037 . 0 0 "[ . 1 . 2]" 2
435 1 33 PRO HA 1 34 ARG H 2.500 2.200 2.800 2.575 2.536 2.627 . 0 0 "[ . 1 . 2]" 2
436 1 33 PRO HA 1 33 PRO HB3 2.500 2.200 2.800 2.300 2.295 2.305 . 0 0 "[ . 1 . 2]" 2
437 1 33 PRO HB3 1 34 ARG H 3.800 3.500 4.100 3.474 3.459 3.488 0.041 1 0 "[ . 1 . 2]" 2
438 1 33 PRO HB2 1 34 ARG H 3.000 2.700 3.300 2.605 2.544 2.655 0.156 7 0 "[ . 1 . 2]" 2
439 1 33 PRO HD3 1 34 ARG H 4.200 3.600 54.200 5.647 5.631 5.671 . 0 0 "[ . 1 . 2]" 2
440 1 33 PRO HD2 1 34 ARG H 4.200 3.600 54.200 5.604 5.566 5.636 . 0 0 "[ . 1 . 2]" 2
441 1 34 ARG HA 1 35 LEU H 2.500 2.200 2.800 2.340 2.223 2.647 . 0 0 "[ . 1 . 2]" 2
442 1 34 ARG HB3 1 35 LEU H 4.200 3.600 54.200 4.341 4.128 4.656 . 0 0 "[ . 1 . 2]" 2
443 1 34 ARG HB2 1 35 LEU H 4.200 3.600 54.200 4.452 4.030 4.653 . 0 0 "[ . 1 . 2]" 2
444 1 35 LEU HA 1 36 ALA H 2.500 2.200 2.800 2.276 2.205 2.734 . 0 0 "[ . 1 . 2]" 2
445 1 36 ALA HA 1 37 THR H 2.800 2.500 3.100 2.377 2.276 2.438 0.224 20 0 "[ . 1 . 2]" 2
446 1 37 THR HA 1 38 GLN H 3.400 3.100 3.700 3.583 3.520 3.601 . 0 0 "[ . 1 . 2]" 2
447 1 38 GLN HA 1 39 GLU H 3.400 3.100 3.700 3.533 3.485 3.585 . 0 0 "[ . 1 . 2]" 2
448 1 39 GLU HA 1 40 MET H 3.400 3.100 3.700 3.542 3.487 3.581 . 0 0 "[ . 1 . 2]" 2
449 1 40 MET HA 1 41 LYS H 3.400 3.100 3.700 3.553 3.527 3.570 . 0 0 "[ . 1 . 2]" 2
450 1 30 GLY H 1 31 VAL H 2.800 2.500 3.100 2.713 2.658 2.772 . 0 0 "[ . 1 . 2]" 2
451 1 31 VAL H 1 32 GLY H 4.200 3.600 5.000 4.568 4.529 4.601 . 0 0 "[ . 1 . 2]" 2
452 1 34 ARG H 1 35 LEU H 3.600 3.300 3.900 3.873 3.352 3.998 0.098 1 0 "[ . 1 . 2]" 2
453 1 35 LEU H 1 36 ALA H 4.200 3.600 5.000 4.326 4.163 4.489 . 0 0 "[ . 1 . 2]" 2
454 1 36 ALA H 1 37 THR H 4.200 3.600 5.000 4.701 4.595 4.735 . 0 0 "[ . 1 . 2]" 2
455 1 37 THR H 1 38 GLN H 2.800 2.500 3.100 2.831 2.581 3.101 0.001 18 0 "[ . 1 . 2]" 2
456 1 38 GLN H 1 39 GLU H 2.800 2.500 3.100 2.833 2.497 3.112 0.012 7 0 "[ . 1 . 2]" 2
457 1 39 GLU H 1 40 MET H 2.800 2.500 3.100 2.612 2.467 2.897 0.033 4 0 "[ . 1 . 2]" 2
458 1 40 MET H 1 41 LYS H 2.800 2.500 3.100 2.756 2.589 2.942 . 0 0 "[ . 1 . 2]" 2
459 1 31 VAL H 1 31 VAL HB 2.500 2.200 2.800 2.561 2.378 2.701 . 0 0 "[ . 1 . 2]" 2
460 1 31 VAL H 1 31 VAL MG1 4.000 3.400 5.800 3.831 3.724 3.895 . 0 0 "[ . 1 . 2]" 2
461 1 31 VAL H 1 31 VAL MG2 2.800 2.500 4.100 2.663 2.402 2.859 0.098 13 0 "[ . 1 . 2]" 2
462 1 31 VAL HB 1 32 GLY H 4.000 3.400 4.800 3.670 3.498 3.992 . 0 0 "[ . 1 . 2]" 2
463 1 31 VAL MG1 1 32 GLY H 2.700 2.400 4.000 1.896 1.803 1.997 0.597 19 9 "[* .** ** ** -+2]" 2
464 1 31 VAL MG2 1 32 GLY H 3.400 3.100 4.700 3.837 3.584 3.935 . 0 0 "[ . 1 . 2]" 2
465 1 93 PHE H 1 95 PRO HD3 4.200 3.600 5.000 4.719 4.560 4.837 . 0 0 "[ . 1 . 2]" 2
466 1 93 PHE H 1 95 PRO HD2 4.200 3.600 54.200 3.687 3.559 3.826 0.041 15 0 "[ . 1 . 2]" 2
467 1 94 ALA H 1 95 PRO HD3 2.700 2.400 3.000 3.004 2.879 3.091 0.091 6 0 "[ . 1 . 2]" 2
468 1 94 ALA H 1 95 PRO HD2 2.400 2.100 2.700 2.481 2.362 2.644 . 0 0 "[ . 1 . 2]" 2
469 1 94 ALA HA 1 95 PRO QD 4.200 3.600 54.200 3.473 3.407 3.511 0.193 14 0 "[ . 1 . 2]" 2
470 1 112 PRO QD 1 113 PHE QD 3.800 3.500 6.600 3.018 2.396 4.419 1.104 13 15 "[*- ********+ * ** *]" 2
471 1 112 PRO QD 1 113 PHE QE 3.400 3.100 6.200 3.029 2.073 4.507 1.027 9 6 "[ * -+1** . *]" 2
472 1 112 PRO QD 1 113 PHE HZ 4.200 3.600 6.000 4.742 3.820 5.360 . 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 565
_Distance_constraint_stats_list.Viol_count 2392
_Distance_constraint_stats_list.Viol_total 12969.073
_Distance_constraint_stats_list.Viol_max 1.753
_Distance_constraint_stats_list.Viol_rms 0.1923
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0574
_Distance_constraint_stats_list.Viol_average_violations_only 0.2711
_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 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 CYS 0.251 0.065 7 0 "[ . 1 . 2]"
1 7 ILE 1.337 0.543 20 1 "[ . 1 . +]"
1 8 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 GLY 2.142 0.165 1 0 "[ . 1 . 2]"
1 10 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 ILE 2.292 0.543 20 1 "[ . 1 . +]"
1 13 PRO 0.417 0.103 1 0 "[ . 1 . 2]"
1 14 HIS 15.014 0.920 18 15 "[******** 1****- *+ 2]"
1 15 ASN 3.367 0.500 1 0 "[ . 1 . 2]"
1 16 PRO 1.608 0.118 13 0 "[ . 1 . 2]"
1 17 LEU 5.931 0.585 11 2 "[ - . 1+ . 2]"
1 18 ASP 9.196 0.748 16 5 "[ . * ** .+ -2]"
1 19 SER 6.737 0.345 11 0 "[ . 1 . 2]"
1 20 CYS 5.099 0.191 4 0 "[ . 1 . 2]"
1 21 ARG 17.085 1.712 19 10 "[ * *. * ** *.***+2]"
1 22 TRP 32.817 1.113 16 20 [***************+-***]
1 23 TYR 75.509 1.650 3 20 [**+**-**************]
1 24 VAL 56.276 1.417 5 20 [****+************-**]
1 25 SER 15.081 0.827 4 17 "[***+** * **** **-***]"
1 26 THR 10.045 0.884 14 7 "[** .* - *+. *2]"
1 27 ARG 32.273 1.377 5 20 [****+************-**]
1 28 THR 1.725 0.301 11 0 "[ . 1 . 2]"
1 29 CYS 3.901 0.177 19 0 "[ . 1 . 2]"
1 30 GLY 0.631 0.092 13 0 "[ . 1 . 2]"
1 31 VAL 0.001 0.001 8 0 "[ . 1 . 2]"
1 33 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 ALA 18.329 1.099 11 20 [**********+******-**]
1 37 THR 63.848 1.650 3 20 [**+******-**********]
1 38 GLN 1.559 0.122 17 0 "[ . 1 . 2]"
1 39 GLU 31.734 1.099 11 20 [**-*******+*********]
1 40 MET 31.362 1.146 13 19 [************+******2]
1 41 LYS 30.496 1.011 13 20 [*****-******+*******]
1 42 ALA 30.492 0.887 8 20 [**-****+************]
1 43 ARG 12.356 0.584 3 3 "[ + . 1 - . * 2]"
1 44 CYS 28.797 0.916 1 20 [+***************-***]
1 45 CYS 17.074 0.887 8 20 [***-***+************]
1 46 ARG 7.650 0.579 3 1 "[ + . 1 . 2]"
1 47 GLN 8.790 0.585 11 2 "[ - . 1+ . 2]"
1 48 LEU 16.995 1.166 16 14 "[ **** ***1*-* *+* *2]"
1 49 GLU 5.355 0.579 3 1 "[ + . 1 . 2]"
1 50 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 51 ILE 0.376 0.104 18 0 "[ . 1 . 2]"
1 52 PRO 0.263 0.051 11 0 "[ . 1 . 2]"
1 53 ALA 0.619 0.101 5 0 "[ . 1 . 2]"
1 54 TYR 0.136 0.136 15 0 "[ . 1 . 2]"
1 55 CYS 0.288 0.065 7 0 "[ . 1 . 2]"
1 56 ARG 3.125 0.350 11 0 "[ . 1 . 2]"
1 57 CYS 1.668 0.149 2 0 "[ . 1 . 2]"
1 58 GLU 0.037 0.020 11 0 "[ . 1 . 2]"
1 59 ALA 0.754 0.309 10 0 "[ . 1 . 2]"
1 60 VAL 5.647 0.481 9 0 "[ . 1 . 2]"
1 61 ARG 1.279 0.149 2 0 "[ . 1 . 2]"
1 62 ILE 14.247 0.343 19 0 "[ . 1 . 2]"
1 63 LEU 11.766 0.481 9 0 "[ . 1 . 2]"
1 64 MET 11.123 0.795 6 11 "[**-**+ * *.** *]"
1 65 ASP 6.960 0.326 5 0 "[ . 1 . 2]"
1 66 GLY 17.946 0.676 11 12 "[*** * *- *+* * * *2]"
1 67 VAL 13.007 0.932 19 1 "[ . 1 . +2]"
1 68 VAL 21.482 0.663 18 16 "[*** ****-*****.**+ 2]"
1 69 THR 16.206 0.920 18 15 "[******** 1****- *+ 2]"
1 70 SER 3.705 0.235 12 0 "[ . 1 . 2]"
1 71 SER 0.473 0.050 9 0 "[ . 1 . 2]"
1 72 GLY 1.365 0.103 8 0 "[ . 1 . 2]"
1 73 GLN 3.773 0.235 12 0 "[ . 1 . 2]"
1 74 HIS 21.618 0.663 18 16 "[*** ****-*****.**+ 2]"
1 75 GLU 8.150 0.932 19 1 "[ . 1 . +2]"
1 76 GLY 15.788 0.676 11 12 "[*** * *- *+* * * *2]"
1 77 ARG 3.335 0.151 18 0 "[ . 1 . 2]"
1 78 LEU 2.084 0.447 7 0 "[ . 1 . 2]"
1 79 LEU 2.793 0.151 18 0 "[ . 1 . 2]"
1 80 GLN 0.893 0.091 18 0 "[ . 1 . 2]"
1 81 ASP 14.640 0.586 10 16 "[* ****** +*** -** **]"
1 82 LEU 42.488 1.712 19 20 [***********-******+*]
1 83 PRO 0.373 0.056 3 0 "[ . 1 . 2]"
1 85 CYS 5.380 0.437 16 0 "[ . 1 . 2]"
1 86 PRO 33.761 1.753 7 20 [******+***-*********]
1 87 ARG 16.115 0.586 10 16 "[* ****** +*** -** **]"
1 88 GLN 6.453 0.498 16 0 "[ . 1 . 2]"
1 89 VAL 37.248 1.753 7 20 [******+***-*********]
1 90 GLN 12.541 1.361 15 8 "[ ** . ***1*- + 2]"
1 91 ARG 16.564 0.795 6 11 "[**-**+ * *.** *]"
1 92 ALA 2.271 0.274 16 0 "[ . 1 . 2]"
1 93 PHE 45.009 1.417 5 20 [****+**********-****]
1 94 ALA 0.043 0.018 12 0 "[ . 1 . 2]"
1 96 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 97 LEU 7.226 0.887 7 3 "[ . + 1 -* 2]"
1 98 VAL 17.755 0.863 10 20 [*********+**-*******]
1 99 THR 13.236 0.887 7 3 "[ . + 1 -* 2]"
1 100 GLU 6.391 0.417 7 0 "[ . 1 . 2]"
1 101 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 102 GLU 2.578 0.219 18 0 "[ . 1 . 2]"
1 103 CYS 17.923 1.166 16 14 "[ **** ***1*-* *+* *2]"
1 104 ASN 11.149 0.736 2 4 "[*+- .* 1 . 2]"
1 105 LEU 0.698 0.139 11 0 "[ . 1 . 2]"
1 106 ALA 7.269 0.736 2 4 "[*+- .* 1 . 2]"
1 107 THR 21.645 0.863 10 20 [*********+*****-****]
1 108 ILE 0.182 0.136 15 0 "[ . 1 . 2]"
1 109 HIS 63.139 1.518 19 20 [***-**************+*]
1 112 PRO 5.168 0.203 17 0 "[ . 1 . 2]"
1 113 PHE 63.489 1.518 19 20 [***-**************+*]
1 114 CYS 5.845 0.577 13 1 "[ . 1 + . 2]"
1 115 LEU 0.902 0.525 17 1 "[ . 1 . + 2]"
1 117 LEU 23.345 1.464 15 15 "[****** *-*** + ***]"
1 118 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 119 GLY 0.473 0.177 18 0 "[ . 1 . 2]"
1 120 ALA 0.567 0.083 18 0 "[ . 1 . 2]"
1 122 GLU 0.567 0.083 18 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 17 LEU H 1 19 SER H 4.200 3.600 5.000 4.923 4.689 5.031 0.031 7 0 "[ . 1 . 2]" 3
2 1 18 ASP H 1 20 CYS H 4.200 3.600 5.000 3.800 3.579 4.031 0.021 15 0 "[ . 1 . 2]" 3
3 1 19 SER H 1 21 ARG H 4.200 3.600 5.000 4.218 3.974 4.478 . 0 0 "[ . 1 . 2]" 3
4 1 25 SER H 1 27 ARG H 4.200 3.600 5.000 4.617 4.520 4.704 . 0 0 "[ . 1 . 2]" 3
5 1 37 THR H 1 39 GLU H 4.200 3.600 5.000 4.186 3.792 4.429 . 0 0 "[ . 1 . 2]" 3
6 1 38 GLN H 1 40 MET H 4.200 3.600 5.000 4.301 3.903 4.719 . 0 0 "[ . 1 . 2]" 3
7 1 39 GLU H 1 41 LYS H 4.200 3.600 5.000 4.396 4.140 4.745 . 0 0 "[ . 1 . 2]" 3
8 1 40 MET H 1 42 ALA H 4.200 3.600 5.000 3.865 3.702 4.143 . 0 0 "[ . 1 . 2]" 3
9 1 43 ARG H 1 45 CYS H 4.200 3.600 5.000 4.111 4.042 4.233 . 0 0 "[ . 1 . 2]" 3
10 1 44 CYS H 1 46 ARG H 4.200 3.600 5.000 4.093 3.981 4.278 . 0 0 "[ . 1 . 2]" 3
11 1 45 CYS H 1 47 GLN H 4.200 3.600 5.000 3.983 3.925 4.048 . 0 0 "[ . 1 . 2]" 3
12 1 46 ARG H 1 48 LEU H 4.200 3.600 5.000 3.898 3.745 4.026 . 0 0 "[ . 1 . 2]" 3
13 1 47 GLN H 1 49 GLU H 4.200 3.600 5.000 4.050 3.862 4.359 . 0 0 "[ . 1 . 2]" 3
14 1 48 LEU H 1 50 ALA H 4.200 3.600 5.000 4.042 3.655 4.370 . 0 0 "[ . 1 . 2]" 3
15 1 49 GLU H 1 51 ILE H 4.200 3.600 5.000 3.990 3.636 4.793 . 0 0 "[ . 1 . 2]" 3
16 1 62 ILE H 1 64 MET H 4.200 3.600 5.000 4.269 4.119 4.625 . 0 0 "[ . 1 . 2]" 3
17 1 63 LEU H 1 65 ASP H 4.200 3.600 5.000 4.170 3.937 4.304 . 0 0 "[ . 1 . 2]" 3
18 1 64 MET H 1 66 GLY H 4.200 3.600 5.000 3.628 3.581 3.685 0.019 20 0 "[ . 1 . 2]" 3
19 1 70 SER H 1 72 GLY H 4.200 3.600 5.000 4.086 4.001 4.197 . 0 0 "[ . 1 . 2]" 3
20 1 71 SER H 1 73 GLN H 3.500 3.200 3.800 3.682 3.459 3.824 0.024 18 0 "[ . 1 . 2]" 3
21 1 77 ARG H 1 79 LEU H 4.200 3.600 5.000 4.278 4.086 4.575 . 0 0 "[ . 1 . 2]" 3
22 1 88 GLN H 1 90 GLN H 4.200 3.600 5.000 4.245 4.024 4.401 . 0 0 "[ . 1 . 2]" 3
23 1 89 VAL H 1 91 ARG H 4.200 3.600 5.000 3.927 3.852 3.998 . 0 0 "[ . 1 . 2]" 3
24 1 90 GLN H 1 92 ALA H 4.200 3.600 5.000 4.105 4.008 4.181 . 0 0 "[ . 1 . 2]" 3
25 1 102 GLU H 1 104 ASN H 3.400 3.100 3.700 3.277 3.056 3.387 0.044 7 0 "[ . 1 . 2]" 3
26 1 16 PRO HA 1 18 ASP H 3.500 3.200 3.800 3.807 3.619 3.871 0.071 11 0 "[ . 1 . 2]" 3
27 1 19 SER HA 1 21 ARG H 4.200 3.600 5.000 4.384 4.216 4.670 . 0 0 "[ . 1 . 2]" 3
28 1 26 THR HA 1 28 THR H 4.200 3.600 5.000 4.086 4.007 4.161 . 0 0 "[ . 1 . 2]" 3
29 1 36 ALA HA 1 38 GLN H 4.200 3.600 5.000 4.646 4.157 4.936 . 0 0 "[ . 1 . 2]" 3
30 1 37 THR HA 1 39 GLU H 4.200 3.600 5.000 4.290 3.979 4.793 . 0 0 "[ . 1 . 2]" 3
31 1 39 GLU HA 1 41 LYS H 4.200 3.600 5.000 4.876 4.611 5.014 0.014 7 0 "[ . 1 . 2]" 3
32 1 47 GLN HA 1 49 GLU H 4.200 3.600 5.000 4.404 4.176 5.005 0.005 11 0 "[ . 1 . 2]" 3
33 1 49 GLU HA 1 51 ILE H 4.200 3.600 5.000 4.270 3.985 4.870 . 0 0 "[ . 1 . 2]" 3
34 1 61 ARG HA 1 63 LEU H 4.200 3.600 5.000 4.176 3.816 4.339 . 0 0 "[ . 1 . 2]" 3
35 1 63 LEU HA 1 65 ASP H 4.200 3.600 5.000 5.037 4.981 5.094 0.094 1 0 "[ . 1 . 2]" 3
36 1 77 ARG HA 1 79 LEU H 3.800 3.500 4.100 3.428 3.349 3.482 0.151 18 0 "[ . 1 . 2]" 3
37 1 83 PRO HA 1 85 CYS H 3.500 3.200 3.800 3.806 3.690 3.856 0.056 3 0 "[ . 1 . 2]" 3
38 1 86 PRO HA 1 88 GLN H 4.200 3.600 5.000 4.005 3.910 4.059 . 0 0 "[ . 1 . 2]" 3
39 1 88 GLN HA 1 90 GLN H 4.200 3.600 5.000 4.596 4.346 4.789 . 0 0 "[ . 1 . 2]" 3
40 1 89 VAL HA 1 91 ARG H 4.200 3.600 5.000 4.008 3.900 4.166 . 0 0 "[ . 1 . 2]" 3
41 1 91 ARG HA 1 93 PHE H 4.200 3.600 5.000 4.726 4.568 4.924 . 0 0 "[ . 1 . 2]" 3
42 1 92 ALA HA 1 94 ALA H 4.200 3.600 5.000 4.383 4.285 4.483 . 0 0 "[ . 1 . 2]" 3
43 1 99 THR HA 1 101 VAL H 4.200 3.600 5.000 4.117 4.059 4.154 . 0 0 "[ . 1 . 2]" 3
44 1 100 GLU HA 1 102 GLU H 4.200 3.600 5.000 3.681 3.586 3.771 0.014 9 0 "[ . 1 . 2]" 3
45 1 120 ALA HA 1 122 GLU H 2.800 2.500 3.100 3.116 3.013 3.183 0.083 18 0 "[ . 1 . 2]" 3
46 1 17 LEU HA 1 20 CYS H 3.400 3.100 3.700 3.254 3.124 3.383 . 0 0 "[ . 1 . 2]" 3
47 1 18 ASP HA 1 21 ARG H 3.400 3.100 3.700 3.265 3.117 3.424 . 0 0 "[ . 1 . 2]" 3
48 1 20 CYS HA 1 23 TYR H 3.400 3.100 3.700 3.377 3.282 3.488 . 0 0 "[ . 1 . 2]" 3
49 1 21 ARG HA 1 24 VAL H 3.700 3.400 4.000 3.556 3.398 3.697 0.002 15 0 "[ . 1 . 2]" 3
50 1 22 TRP HA 1 25 SER H 3.400 3.100 3.700 3.099 3.040 3.251 0.060 16 0 "[ . 1 . 2]" 3
51 1 23 TYR HA 1 26 THR H 3.400 3.100 3.700 3.463 3.303 3.607 . 0 0 "[ . 1 . 2]" 3
52 1 24 VAL HA 1 27 ARG H 3.400 3.100 3.700 3.604 3.397 3.764 0.064 13 0 "[ . 1 . 2]" 3
53 1 25 SER HA 1 28 THR H 3.800 3.500 4.100 4.083 3.976 4.144 0.044 6 0 "[ . 1 . 2]" 3
54 1 26 THR HA 1 29 CYS H 3.800 3.500 4.100 4.178 4.114 4.228 0.128 5 0 "[ . 1 . 2]" 3
55 1 37 THR HA 1 40 MET H 3.400 3.100 3.700 3.404 3.134 3.713 0.013 3 0 "[ . 1 . 2]" 3
56 1 38 GLN HA 1 41 LYS H 3.400 3.100 3.700 3.767 3.685 3.800 0.100 10 0 "[ . 1 . 2]" 3
57 1 39 GLU HA 1 42 ALA H 3.400 3.100 3.700 3.524 3.396 3.596 . 0 0 "[ . 1 . 2]" 3
58 1 40 MET HA 1 43 ARG H 3.400 3.100 3.700 3.396 3.199 3.517 . 0 0 "[ . 1 . 2]" 3
59 1 41 LYS HA 1 44 CYS H 3.400 3.100 3.700 3.458 3.278 3.692 . 0 0 "[ . 1 . 2]" 3
60 1 42 ALA HA 1 45 CYS H 3.400 3.100 3.700 3.449 3.244 3.680 . 0 0 "[ . 1 . 2]" 3
61 1 44 CYS HA 1 47 GLN H 3.400 3.100 3.700 3.382 3.291 3.491 . 0 0 "[ . 1 . 2]" 3
62 1 45 CYS HA 1 48 LEU H 3.400 3.100 3.700 3.262 3.006 3.680 0.094 20 0 "[ . 1 . 2]" 3
63 1 46 ARG HA 1 49 GLU H 3.400 3.100 3.700 3.605 3.396 3.769 0.069 11 0 "[ . 1 . 2]" 3
64 1 48 LEU HA 1 51 ILE H 3.400 3.100 3.700 3.650 3.399 3.804 0.104 18 0 "[ . 1 . 2]" 3
65 1 53 ALA HA 1 56 ARG H 4.100 3.500 4.900 3.747 3.399 4.262 0.101 2 0 "[ . 1 . 2]" 3
66 1 55 CYS HA 1 58 GLU H 4.200 3.600 5.000 3.706 3.580 3.908 0.020 11 0 "[ . 1 . 2]" 3
67 1 56 ARG HA 1 59 ALA H 4.200 3.600 5.000 4.262 4.079 4.873 . 0 0 "[ . 1 . 2]" 3
68 1 57 CYS HA 1 60 VAL H 3.400 3.100 3.700 3.705 3.569 3.793 0.093 19 0 "[ . 1 . 2]" 3
69 1 58 GLU HA 1 61 ARG H 3.400 3.100 3.700 3.453 3.272 3.685 . 0 0 "[ . 1 . 2]" 3
70 1 59 ALA HA 1 62 ILE H 3.400 3.100 3.700 3.419 3.210 3.739 0.039 5 0 "[ . 1 . 2]" 3
71 1 60 VAL HA 1 63 LEU H 3.400 3.100 3.700 3.358 3.196 3.663 . 0 0 "[ . 1 . 2]" 3
72 1 62 ILE HA 1 65 ASP H 3.400 3.100 3.700 3.985 3.937 4.026 0.326 5 0 "[ . 1 . 2]" 3
73 1 63 LEU HA 1 66 GLY H 3.400 3.100 3.700 3.864 3.791 3.915 0.215 1 0 "[ . 1 . 2]" 3
74 1 69 THR HA 1 72 GLY H 4.100 3.600 4.600 4.668 4.619 4.703 0.103 8 0 "[ . 1 . 2]" 3
75 1 87 ARG HA 1 90 GLN H 3.400 3.100 3.700 3.645 3.347 3.786 0.086 12 0 "[ . 1 . 2]" 3
76 1 88 GLN HA 1 91 ARG H 3.400 3.100 3.700 3.590 3.401 3.742 0.042 12 0 "[ . 1 . 2]" 3
77 1 89 VAL HA 1 92 ALA H 3.400 3.100 3.700 3.242 3.086 3.539 0.014 7 0 "[ . 1 . 2]" 3
78 1 90 GLN HA 1 93 PHE H 3.400 3.100 3.700 3.726 3.611 3.789 0.089 6 0 "[ . 1 . 2]" 3
79 1 91 ARG HA 1 94 ALA H 3.400 3.100 3.700 3.532 3.396 3.718 0.018 12 0 "[ . 1 . 2]" 3
80 1 99 THR HA 1 102 GLU H 4.200 3.600 5.000 5.123 5.076 5.219 0.219 18 0 "[ . 1 . 2]" 3
81 1 18 ASP HA 1 21 ARG QB 3.400 3.100 4.700 2.777 2.352 3.385 0.748 16 5 "[ . * ** .+ -2]" 3
82 1 20 CYS HA 1 23 TYR HB2 3.500 3.200 3.800 3.087 3.009 3.144 0.191 4 0 "[ . 1 . 2]" 3
83 1 21 ARG HA 1 24 VAL HB 4.200 3.600 5.000 3.480 3.446 3.522 0.154 15 0 "[ . 1 . 2]" 3
84 1 22 TRP HA 1 25 SER QB 4.200 3.600 6.000 2.994 2.773 3.144 0.827 4 17 "[***+** * **** **-***]" 3
85 1 23 TYR HA 1 26 THR HB 3.200 2.900 3.500 2.934 2.882 3.002 0.018 11 0 "[ . 1 . 2]" 3
86 1 24 VAL HA 1 27 ARG QB 3.800 3.500 5.100 2.855 2.683 3.169 0.817 16 19 "[* *************+*-**]" 3
87 1 39 GLU HA 1 42 ALA MB 3.400 3.100 4.700 2.421 2.238 2.588 0.862 20 20 [**-****************+] 3
88 1 40 MET HA 1 43 ARG QB 3.400 3.100 4.700 2.768 2.516 3.813 0.584 3 3 "[ + . 1 - . * 2]" 3
89 1 41 LYS HA 1 44 CYS QB 4.200 3.600 6.000 2.744 2.684 2.875 0.916 1 20 [+***************-***] 3
90 1 42 ALA HA 1 45 CYS QB 4.200 3.600 6.000 2.755 2.713 2.859 0.887 8 20 [***-***+************] 3
91 1 43 ARG HA 1 46 ARG QB 3.400 3.100 4.700 2.857 2.802 3.011 0.298 19 0 "[ . 1 . 2]" 3
92 1 46 ARG HA 1 49 GLU QB 3.400 3.100 4.700 3.048 2.521 3.679 0.579 3 1 "[ + . 1 . 2]" 3
93 1 60 VAL HA 1 63 LEU QB 3.500 3.200 4.800 2.938 2.719 3.077 0.481 9 0 "[ . 1 . 2]" 3
94 1 88 GLN HA 1 91 ARG QB 3.400 3.100 4.700 2.783 2.602 3.001 0.498 16 0 "[ . 1 . 2]" 3
95 1 89 VAL HA 1 92 ALA MB 3.000 2.700 4.300 2.604 2.426 2.879 0.274 16 0 "[ . 1 . 2]" 3
96 1 17 LEU HA 1 21 ARG H 4.500 3.900 5.300 4.895 4.585 5.165 . 0 0 "[ . 1 . 2]" 3
97 1 20 CYS HA 1 24 VAL H 4.200 3.600 5.000 4.257 4.092 4.485 . 0 0 "[ . 1 . 2]" 3
98 1 22 TRP HA 1 26 THR H 4.200 3.600 5.000 4.264 4.086 4.457 . 0 0 "[ . 1 . 2]" 3
99 1 23 TYR HA 1 27 ARG H 4.200 3.600 5.000 3.899 3.665 4.105 . 0 0 "[ . 1 . 2]" 3
100 1 25 SER HA 1 29 CYS H 4.200 3.600 5.000 3.483 3.423 3.530 0.177 19 0 "[ . 1 . 2]" 3
101 1 26 THR HA 1 30 GLY H 3.600 3.300 3.900 3.271 3.208 3.342 0.092 13 0 "[ . 1 . 2]" 3
102 1 37 THR HA 1 41 LYS H 3.600 3.300 3.900 3.968 3.867 4.025 0.125 3 0 "[ . 1 . 2]" 3
103 1 38 GLN HA 1 42 ALA H 4.200 3.600 5.000 4.111 3.936 4.406 . 0 0 "[ . 1 . 2]" 3
104 1 41 LYS HA 1 45 CYS H 4.200 3.600 5.000 4.320 4.096 4.504 . 0 0 "[ . 1 . 2]" 3
105 1 43 ARG HA 1 47 GLN H 4.200 3.600 5.000 4.379 4.264 4.532 . 0 0 "[ . 1 . 2]" 3
106 1 44 CYS HA 1 48 LEU H 4.200 3.600 5.000 4.147 3.745 4.310 . 0 0 "[ . 1 . 2]" 3
107 1 45 CYS HA 1 49 GLU H 4.200 3.600 5.000 3.947 3.661 4.140 . 0 0 "[ . 1 . 2]" 3
108 1 57 CYS HA 1 61 ARG H 4.200 3.600 5.000 5.059 4.934 5.149 0.149 2 0 "[ . 1 . 2]" 3
109 1 59 ALA HA 1 63 LEU H 4.200 3.600 5.000 4.539 4.458 4.614 . 0 0 "[ . 1 . 2]" 3
110 1 60 VAL HA 1 64 MET H 4.200 3.600 5.000 4.309 4.030 4.668 . 0 0 "[ . 1 . 2]" 3
111 1 61 ARG HA 1 65 ASP H 3.400 3.100 3.700 3.428 3.075 3.655 0.025 19 0 "[ . 1 . 2]" 3
112 1 62 ILE HA 1 66 GLY H 3.400 3.100 3.700 2.996 2.941 3.044 0.159 19 0 "[ . 1 . 2]" 3
113 1 67 VAL H 1 76 GLY QA 4.200 3.600 6.000 3.574 3.164 3.709 0.436 19 0 "[ . 1 . 2]" 3
114 1 87 ARG HA 1 91 ARG H 4.200 3.600 5.000 4.278 3.965 4.535 . 0 0 "[ . 1 . 2]" 3
115 1 88 GLN HA 1 92 ALA H 4.200 3.600 5.000 4.479 4.265 4.597 . 0 0 "[ . 1 . 2]" 3
116 1 100 GLU HA 1 104 ASN H 3.400 3.100 3.700 3.686 3.573 3.740 0.040 13 0 "[ . 1 . 2]" 3
117 1 9 GLY H 1 12 ILE H 4.200 3.600 5.000 4.747 3.950 5.165 0.165 1 0 "[ . 1 . 2]" 3
118 1 23 TYR QD 1 27 ARG QD 4.200 3.600 8.000 4.544 3.869 5.367 . 0 0 "[ . 1 . 2]" 3
119 1 23 TYR QE 1 27 ARG QD 2.800 2.500 6.100 3.157 2.079 4.152 0.421 13 0 "[ . 1 . 2]" 3
120 1 24 VAL QG 1 28 THR HB . 3.600 4.500 3.759 3.686 3.809 . 0 0 "[ . 1 . 2]" 3
121 1 36 ALA MB 1 38 GLN H 3.000 2.700 4.300 3.162 2.578 3.455 0.122 17 0 "[ . 1 . 2]" 3
122 1 36 ALA H 1 39 GLU H 4.200 3.600 5.000 4.881 4.589 5.035 0.035 19 0 "[ . 1 . 2]" 3
123 1 36 ALA MB 1 39 GLU H 4.200 3.600 6.000 2.697 2.501 2.793 1.099 11 20 [**********+******-**] 3
124 1 42 ALA MB 1 44 CYS H 4.200 3.600 6.000 4.582 4.436 4.760 . 0 0 "[ . 1 . 2]" 3
125 1 42 ALA MB 1 45 CYS H 4.200 3.600 6.000 4.566 4.448 4.677 . 0 0 "[ . 1 . 2]" 3
126 1 44 CYS HB3 1 47 GLN H 4.200 3.600 5.000 5.141 5.053 5.210 0.210 5 0 "[ . 1 . 2]" 3
127 1 53 ALA MB 1 56 ARG H 4.200 3.600 6.000 4.634 4.413 5.179 . 0 0 "[ . 1 . 2]" 3
128 1 67 VAL QG 1 69 THR H 4.200 3.600 7.400 4.298 4.228 4.354 . 0 0 "[ . 1 . 2]" 3
129 1 67 VAL QG 1 69 THR HG1 3.400 3.100 7.100 3.087 2.892 3.253 0.208 19 0 "[ . 1 . 2]" 3
130 1 69 THR HB 1 71 SER H 3.000 2.700 3.300 2.682 2.650 2.734 0.050 9 0 "[ . 1 . 2]" 3
131 1 69 THR H 1 72 GLY H 4.200 3.600 5.000 3.790 3.724 3.859 . 0 0 "[ . 1 . 2]" 3
132 1 69 THR HB 1 72 GLY H 4.200 3.600 5.000 3.892 3.779 3.999 . 0 0 "[ . 1 . 2]" 3
133 1 70 SER H 1 73 GLN H 4.200 3.600 5.000 5.185 5.135 5.235 0.235 12 0 "[ . 1 . 2]" 3
134 1 71 SER HB3 1 73 GLN H 4.200 3.600 5.000 4.696 4.581 4.817 . 0 0 "[ . 1 . 2]" 3
135 1 71 SER HB2 1 73 GLN H 4.200 3.600 5.000 3.799 3.671 3.929 . 0 0 "[ . 1 . 2]" 3
136 1 82 LEU H 1 85 CYS H 3.300 3.000 3.600 3.591 3.323 3.743 0.143 5 0 "[ . 1 . 2]" 3
137 1 87 ARG HA 1 90 GLN QE 3.400 3.100 4.700 3.528 2.939 4.202 0.161 8 0 "[ . 1 . 2]" 3
138 1 89 VAL MG1 1 91 ARG H 4.200 3.600 6.000 4.796 4.684 4.905 . 0 0 "[ . 1 . 2]" 3
139 1 89 VAL MG2 1 91 ARG H 4.200 3.600 6.000 5.026 4.989 5.077 . 0 0 "[ . 1 . 2]" 3
140 1 89 VAL QG 1 92 ALA H 4.200 3.600 7.400 4.121 3.954 4.403 . 0 0 "[ . 1 . 2]" 3
141 1 97 LEU H 1 99 THR MG 3.800 3.500 5.100 3.230 2.613 4.064 0.887 7 3 "[ . + 1 -* 2]" 3
142 1 99 THR HB 1 101 VAL H 3.400 3.100 3.700 3.375 3.225 3.512 . 0 0 "[ . 1 . 2]" 3
143 1 99 THR MG 1 101 VAL H 3.400 3.100 4.700 4.103 4.014 4.163 . 0 0 "[ . 1 . 2]" 3
144 1 102 GLU QB 1 104 ASN H 3.800 3.500 5.100 3.959 3.759 4.224 . 0 0 "[ . 1 . 2]" 3
145 1 104 ASN QD 1 106 ALA H 4.200 3.600 6.000 3.639 2.864 4.658 0.736 2 4 "[*+- .* 1 . 2]" 3
146 1 107 THR HA 1 109 HIS H 4.200 3.600 5.000 4.527 4.192 5.088 0.088 4 0 "[ . 1 . 2]" 3
147 1 107 THR HB 1 109 HIS H 4.200 3.600 5.000 3.663 3.428 4.281 0.172 15 0 "[ . 1 . 2]" 3
148 1 113 PHE QD 1 117 LEU QD 2.800 2.500 6.100 2.555 1.859 3.203 0.641 5 2 "[ + -1 . 2]" 3
149 1 113 PHE QE 1 117 LEU QD 2.800 2.500 6.100 2.403 1.882 3.159 0.618 11 4 "[ - .* 1+ . * 2]" 3
150 1 113 PHE HZ 1 117 LEU QD 4.200 3.600 6.000 3.531 2.669 4.288 0.931 4 3 "[ +. 1 - * 2]" 3
151 1 120 ALA MB 1 122 GLU H 3.400 3.100 4.700 3.618 3.289 3.913 . 0 0 "[ . 1 . 2]" 3
152 1 6 CYS HB3 1 55 CYS HB3 3.500 3.200 3.800 3.504 3.135 3.857 0.065 7 0 "[ . 1 . 2]" 3
153 1 7 ILE H 1 12 ILE MD 4.200 3.600 6.000 4.142 3.057 4.895 0.543 20 1 "[ . 1 . +]" 3
154 1 9 GLY H 1 13 PRO HA 3.400 3.100 3.700 3.258 3.045 3.803 0.103 1 0 "[ . 1 . 2]" 3
155 1 9 GLY H 1 14 HIS H 4.200 3.600 5.000 4.491 3.961 5.008 0.008 1 0 "[ . 1 . 2]" 3
156 1 9 GLY HA3 1 14 HIS HD2 3.800 3.500 4.100 4.136 4.011 4.183 0.083 15 0 "[ . 1 . 2]" 3
157 1 9 GLY HA2 1 14 HIS HD2 3.000 2.700 3.300 3.073 2.770 3.333 0.033 1 0 "[ . 1 . 2]" 3
158 1 9 GLY HA3 1 14 HIS HE1 4.200 3.600 5.000 4.745 4.345 5.012 0.012 1 0 "[ . 1 . 2]" 3
159 1 9 GLY HA2 1 14 HIS HE1 4.200 3.600 5.000 5.008 4.800 5.071 0.071 1 0 "[ . 1 . 2]" 3
160 1 14 HIS HE1 1 69 THR HA 3.400 3.100 3.700 3.602 3.217 3.739 0.039 3 0 "[ . 1 . 2]" 3
161 1 14 HIS HE1 1 69 THR HB 4.200 3.600 5.000 3.632 3.552 3.795 0.048 13 0 "[ . 1 . 2]" 3
162 1 14 HIS HE1 1 69 THR MG 3.200 2.900 4.500 2.243 1.980 2.714 0.920 18 15 "[******** 1****- *+ 2]" 3
163 1 14 HIS HE1 1 70 SER QB 4.200 3.600 6.000 5.468 5.390 5.532 . 0 0 "[ . 1 . 2]" 3
164 1 15 ASN QD 1 18 ASP QB 4.200 3.600 7.000 3.903 3.100 4.595 0.500 1 0 "[ . 1 . 2]" 3
165 1 17 LEU HA 1 44 CYS HA 4.200 3.600 5.000 4.182 3.909 4.547 . 0 0 "[ . 1 . 2]" 3
166 1 18 ASP H 1 47 GLN HE21 3.400 3.100 3.700 3.591 3.076 3.711 0.024 9 0 "[ . 1 . 2]" 3
167 1 18 ASP H 1 47 GLN HE22 3.400 3.100 3.700 3.223 3.088 3.590 0.012 6 0 "[ . 1 . 2]" 3
168 1 19 SER H 1 47 GLN HE21 3.400 3.100 3.700 3.134 3.074 3.388 0.026 16 0 "[ . 1 . 2]" 3
169 1 19 SER H 1 47 GLN HE22 3.400 3.100 3.700 3.661 3.366 3.715 0.015 11 0 "[ . 1 . 2]" 3
170 1 19 SER H 1 44 CYS HA 4.200 3.600 5.000 5.106 5.041 5.185 0.185 17 0 "[ . 1 . 2]" 3
171 1 21 ARG HE 1 82 LEU QD 4.200 3.600 6.000 3.311 1.888 4.115 1.712 19 6 "[ * *. 1 *. -*+2]" 3
172 1 19 SER HA 1 22 TRP HD1 3.600 3.300 3.900 3.901 3.712 3.975 0.075 5 0 "[ . 1 . 2]" 3
173 1 22 TRP HE3 1 82 LEU QD . 3.600 4.700 3.689 3.600 3.737 0.000 15 0 "[ . 1 . 2]" 3
174 1 22 TRP HZ2 1 82 LEU QD 4.200 3.600 5.100 3.854 3.690 3.943 . 0 0 "[ . 1 . 2]" 3
175 1 22 TRP HD1 1 82 LEU QD 4.200 3.600 54.200 6.271 6.129 6.424 . 0 0 "[ . 1 . 2]" 3
176 1 22 TRP HH2 1 82 LEU QD 3.700 3.400 3.900 2.412 2.287 2.580 1.113 16 20 [***************+**-*] 3
177 1 22 TRP HZ3 1 82 LEU QD 2.400 2.300 3.700 2.513 2.350 2.659 . 0 0 "[ . 1 . 2]" 3
178 1 20 CYS HA 1 23 TYR QD 2.800 2.500 5.100 3.660 3.143 4.348 . 0 0 "[ . 1 . 2]" 3
179 1 23 TYR QD 1 40 MET H 4.200 3.600 6.100 5.021 4.299 5.829 . 0 0 "[ . 1 . 2]" 3
180 1 23 TYR QD 1 40 MET HA 4.200 3.600 7.000 4.917 3.879 5.379 . 0 0 "[ . 1 . 2]" 3
181 1 23 TYR QD 1 40 MET HB3 3.000 2.700 5.300 2.626 1.777 3.586 0.923 13 6 "[- *.* * 1 *+ . 2]" 3
182 1 23 TYR QD 1 40 MET HB2 3.000 2.700 5.300 3.453 2.936 4.395 . 0 0 "[ . 1 . 2]" 3
183 1 23 TYR QD 1 40 MET QG 3.400 3.100 6.700 2.336 1.954 3.210 1.146 13 17 "[ * *********+****-*2]" 3
184 1 23 TYR QD 1 37 THR MG . 3.100 6.100 3.611 3.209 4.370 . 0 0 "[ . 1 . 2]" 3
185 1 23 TYR QE 1 37 THR MG . 2.500 5.600 2.137 1.727 3.516 0.773 9 9 "[ - * * +** *. * *]" 3
186 1 23 TYR QE 1 41 LYS HA 3.200 2.900 5.500 3.750 2.638 4.588 0.262 20 0 "[ . 1 . 2]" 3
187 1 23 TYR QE 1 41 LYS HB2 2.800 2.500 5.100 2.936 1.890 3.673 0.610 4 3 "[ +.* 1 - . 2]" 3
188 1 23 TYR QE 1 41 LYS HB3 3.400 3.100 5.700 4.354 3.077 5.213 0.023 13 0 "[ . 1 . 2]" 3
189 1 23 TYR QD 1 41 LYS HA 4.200 3.600 7.000 3.711 2.933 4.240 0.667 20 2 "[ .- 1 . +]" 3
190 1 23 TYR QE 1 93 PHE HZ 4.200 3.600 7.000 3.833 2.950 4.681 0.650 1 1 "[+ . 1 . 2]" 3
191 1 23 TYR QE 1 93 PHE QE 3.400 3.100 7.700 4.191 3.199 5.028 . 0 0 "[ . 1 . 2]" 3
192 1 23 TYR QD 1 37 THR HA 4.200 3.600 7.000 3.830 3.192 4.628 0.408 1 0 "[ . 1 . 2]" 3
193 1 23 TYR QE 1 37 THR HA 4.200 3.600 7.000 2.865 1.950 3.840 1.650 3 12 "[**+ . ** * * -****2]" 3
194 1 23 TYR QE 1 37 THR HB 4.200 3.600 7.000 3.343 2.202 4.711 1.398 1 10 "[+** . ** * * *.- *2]" 3
195 1 24 VAL HA 1 93 PHE QD 2.800 2.500 5.100 4.119 2.617 4.657 . 0 0 "[ . 1 . 2]" 3
196 1 24 VAL HA 1 93 PHE QE 2.800 2.500 5.100 4.059 2.367 4.833 0.133 20 0 "[ . 1 . 2]" 3
197 1 24 VAL QG 1 93 PHE QD 2.300 . 5.400 1.992 1.699 2.357 0.301 9 0 "[ . 1 . 2]" 3
198 1 24 VAL QG 1 93 PHE QE 3.400 3.100 6.100 2.355 1.847 2.947 1.253 20 15 "[* *********** .-* +]" 3
199 1 24 VAL QG 1 94 ALA H 4.200 3.600 6.000 3.989 3.593 4.227 0.007 9 0 "[ . 1 . 2]" 3
200 1 23 TYR QE 1 26 THR MG 3.400 3.100 6.700 4.080 3.534 5.067 . 0 0 "[ . 1 . 2]" 3
201 1 23 TYR QD 1 26 THR MG 3.400 3.100 6.700 4.017 3.460 5.066 . 0 0 "[ . 1 . 2]" 3
202 1 26 THR MG 1 37 THR MG 3.400 3.100 5.700 2.793 2.216 3.650 0.884 14 7 "[** .* - *+. *2]" 3
203 1 27 ARG QD 1 37 THR MG 4.200 3.600 7.000 2.976 2.223 4.436 1.377 5 15 "[ * *+* *** ******-*2]" 3
204 1 27 ARG HE 1 37 THR MG 4.200 3.600 6.000 3.910 2.538 4.920 1.062 5 3 "[ + - 1* . 2]" 3
205 1 26 THR MG 1 30 GLY H 4.200 3.600 6.000 4.181 4.033 4.308 . 0 0 "[ . 1 . 2]" 3
206 1 26 THR HA 1 31 VAL H 2.500 2.200 2.800 2.325 2.199 2.499 0.001 8 0 "[ . 1 . 2]" 3
207 1 26 THR MG 1 31 VAL H 4.200 3.600 6.000 4.177 3.839 4.395 . 0 0 "[ . 1 . 2]" 3
208 1 26 THR MG 1 37 THR H 4.200 3.600 6.000 4.960 4.886 5.009 . 0 0 "[ . 1 . 2]" 3
209 1 23 TYR QD 1 41 LYS H . 3.600 5.700 3.985 2.759 4.584 0.841 6 3 "[ *.+ 1 - . 2]" 3
210 1 23 TYR QE 1 41 LYS H 3.400 3.100 5.700 3.619 2.089 4.216 1.011 13 3 "[ -.* 1 + . 2]" 3
211 1 39 GLU HA 1 43 ARG H 4.200 3.600 5.000 4.313 3.987 4.570 . 0 0 "[ . 1 . 2]" 3
212 1 19 SER QB 1 44 CYS HA 4.200 3.600 6.000 3.413 3.255 3.775 0.345 11 0 "[ . 1 . 2]" 3
213 1 20 CYS HA 1 44 CYS HA 4.200 3.600 5.000 5.141 5.080 5.178 0.178 8 0 "[ . 1 . 2]" 3
214 1 20 CYS HA 1 44 CYS QB 4.200 3.600 6.000 4.007 3.884 4.147 . 0 0 "[ . 1 . 2]" 3
215 1 17 LEU QD 1 48 LEU H 3.400 3.100 6.100 4.096 3.000 4.563 0.100 11 0 "[ . 1 . 2]" 3
216 1 50 ALA H 1 105 LEU QD 4.200 3.600 7.400 5.281 4.844 5.484 . 0 0 "[ . 1 . 2]" 3
217 1 54 TYR QD 1 108 ILE MG 4.200 3.600 8.000 5.086 3.464 5.855 0.136 15 0 "[ . 1 . 2]" 3
218 1 54 TYR QE 1 108 ILE MG 4.200 3.600 8.000 5.399 3.813 6.130 . 0 0 "[ . 1 . 2]" 3
219 1 12 ILE MD 1 59 ALA H 4.200 3.600 6.000 4.249 3.291 4.895 0.309 10 0 "[ . 1 . 2]" 3
220 1 62 ILE HA 1 67 VAL QG 4.200 3.600 6.000 3.908 3.818 4.202 . 0 0 "[ . 1 . 2]" 3
221 1 65 ASP HA 1 77 ARG HA 4.200 3.600 5.000 4.985 4.897 5.071 0.071 2 0 "[ . 1 . 2]" 3
222 1 65 ASP HA 1 77 ARG QB 4.200 3.600 6.000 5.183 4.550 5.383 . 0 0 "[ . 1 . 2]" 3
223 1 65 ASP H 1 77 ARG HA 4.200 3.600 5.000 4.981 4.894 5.041 0.041 2 0 "[ . 1 . 2]" 3
224 1 62 ILE H 1 66 GLY H 4.200 3.600 5.000 4.993 4.805 5.067 0.067 1 0 "[ . 1 . 2]" 3
225 1 66 GLY H 1 77 ARG HA 4.200 3.600 5.000 3.748 3.600 3.924 . 0 0 "[ . 1 . 2]" 3
226 1 66 GLY H 1 77 ARG H 4.200 3.600 5.000 3.537 3.509 3.607 0.091 17 0 "[ . 1 . 2]" 3
227 1 62 ILE HA 1 67 VAL H 3.800 3.500 4.100 4.298 4.225 4.443 0.343 19 0 "[ . 1 . 2]" 3
228 1 67 VAL H 1 75 GLU H . 3.100 3.100 3.114 2.967 3.164 0.133 19 0 "[ . 1 . 2]" 3
229 1 67 VAL H 1 75 GLU HA 4.200 3.600 5.000 5.088 4.830 5.150 0.150 18 0 "[ . 1 . 2]" 3
230 1 67 VAL H 1 74 HIS HA 4.200 3.600 5.000 4.938 4.828 5.002 0.002 15 0 "[ . 1 . 2]" 3
231 1 68 VAL HA 1 74 HIS HD2 4.200 3.600 5.000 3.556 3.533 3.583 0.067 2 0 "[ . 1 . 2]" 3
232 1 69 THR H 1 74 HIS HA 3.200 2.900 3.500 3.463 3.236 3.543 0.043 5 0 "[ . 1 . 2]" 3
233 1 68 VAL QG 1 72 GLY H 3.200 2.900 4.500 3.720 3.687 3.746 . 0 0 "[ . 1 . 2]" 3
234 1 68 VAL QG 1 73 GLN H 4.200 3.600 6.000 3.906 3.763 4.023 . 0 0 "[ . 1 . 2]" 3
235 1 68 VAL HA 1 74 HIS HA 2.300 . 2.600 2.330 2.224 2.388 . 0 0 "[ . 1 . 2]" 3
236 1 68 VAL QG 1 74 HIS HA 4.100 3.500 4.600 3.013 2.966 3.111 0.534 18 8 "[ * * -** *. *+ 2]" 3
237 1 68 VAL QG 1 74 HIS HD2 3.400 3.100 3.800 2.572 2.437 2.696 0.663 18 14 "[-** **** **** .**+ 2]" 3
238 1 68 VAL QG 1 74 HIS HE1 2.800 2.500 4.100 2.593 2.381 2.890 0.119 20 0 "[ . 1 . 2]" 3
239 1 62 ILE MG 1 75 GLU H 4.200 3.600 6.000 4.997 4.934 5.092 . 0 0 "[ . 1 . 2]" 3
240 1 69 THR MG 1 75 GLU H 4.200 3.600 6.000 4.208 3.844 4.437 . 0 0 "[ . 1 . 2]" 3
241 1 68 VAL HA 1 75 GLU H 3.400 3.100 3.700 3.645 3.528 3.735 0.035 4 0 "[ . 1 . 2]" 3
242 1 67 VAL MG1 1 75 GLU H 3.400 3.100 4.700 2.870 2.168 3.084 0.932 19 1 "[ . 1 . +2]" 3
243 1 67 VAL MG2 1 75 GLU H 4.200 3.600 6.000 4.570 4.207 4.789 . 0 0 "[ . 1 . 2]" 3
244 1 67 VAL MG1 1 76 GLY H 4.200 3.600 6.000 4.071 3.434 4.292 0.166 19 0 "[ . 1 . 2]" 3
245 1 67 VAL MG2 1 76 GLY H 4.200 3.600 54.200 6.584 5.849 6.811 . 0 0 "[ . 1 . 2]" 3
246 1 66 GLY HA3 1 77 ARG H 4.200 3.600 5.000 3.899 3.669 4.039 . 0 0 "[ . 1 . 2]" 3
247 1 66 GLY HA2 1 77 ARG H 2.800 2.500 3.100 2.618 2.404 2.744 0.096 19 0 "[ . 1 . 2]" 3
248 1 66 GLY H 1 76 GLY HA3 4.200 3.600 5.000 4.824 4.647 5.016 0.016 19 0 "[ . 1 . 2]" 3
249 1 66 GLY H 1 76 GLY HA2 4.500 4.100 54.500 6.276 6.137 6.428 . 0 0 "[ . 1 . 2]" 3
250 1 81 ASP H 1 87 ARG HA 4.200 3.600 5.000 5.138 5.075 5.242 0.242 12 0 "[ . 1 . 2]" 3
251 1 81 ASP H 1 87 ARG HD3 4.200 3.600 5.000 4.067 3.532 5.090 0.090 13 0 "[ . 1 . 2]" 3
252 1 81 ASP H 1 87 ARG HD2 4.200 3.600 5.000 4.461 3.531 5.078 0.078 10 0 "[ . 1 . 2]" 3
253 1 81 ASP HA 1 90 GLN QE 4.200 3.600 6.000 4.050 3.468 5.001 0.132 17 0 "[ . 1 . 2]" 3
254 1 81 ASP HA 1 86 PRO HA 2.300 . 2.600 2.498 2.330 2.638 0.038 11 0 "[ . 1 . 2]" 3
255 1 81 ASP H 1 86 PRO HA 4.200 3.600 5.000 4.910 4.687 5.071 0.071 2 0 "[ . 1 . 2]" 3
256 1 82 LEU H 1 86 PRO HA 3.400 3.100 3.700 3.551 3.056 3.798 0.098 18 0 "[ . 1 . 2]" 3
257 1 82 LEU H 1 90 GLN HE21 4.200 3.600 5.000 4.373 3.651 5.044 0.044 5 0 "[ . 1 . 2]" 3
258 1 82 LEU H 1 90 GLN HE22 4.200 3.600 5.000 4.027 3.553 5.053 0.053 18 0 "[ . 1 . 2]" 3
259 1 29 CYS QB 1 85 CYS HA 3.800 3.500 5.100 4.630 4.560 4.723 . 0 0 "[ . 1 . 2]" 3
260 1 85 CYS HA 1 89 VAL MG1 3.800 3.500 5.100 3.985 3.745 4.139 . 0 0 "[ . 1 . 2]" 3
261 1 85 CYS HA 1 89 VAL MG2 3.400 3.100 4.700 3.123 2.663 3.617 0.437 16 0 "[ . 1 . 2]" 3
262 1 85 CYS HA 1 89 VAL HB 3.400 3.100 3.700 3.532 3.132 3.741 0.041 18 0 "[ . 1 . 2]" 3
263 1 86 PRO QD 1 89 VAL QG 4.200 3.600 7.400 1.959 1.847 2.093 1.753 7 20 [******+***-*********] 3
264 1 82 LEU H 1 87 ARG H 4.200 3.600 5.000 4.960 4.694 5.069 0.069 4 0 "[ . 1 . 2]" 3
265 1 81 ASP H 1 87 ARG H 4.200 3.600 5.000 4.399 4.235 4.596 . 0 0 "[ . 1 . 2]" 3
266 1 81 ASP HA 1 87 ARG H 3.400 3.100 3.700 3.196 3.053 3.405 0.047 19 0 "[ . 1 . 2]" 3
267 1 80 GLN HA 1 87 ARG H 4.200 3.600 5.000 5.019 4.789 5.091 0.091 18 0 "[ . 1 . 2]" 3
268 1 81 ASP H 1 88 GLN H 4.200 3.600 54.200 7.091 6.941 7.227 . 0 0 "[ . 1 . 2]" 3
269 1 82 LEU QD 1 90 GLN QE 4.200 3.600 7.000 3.138 2.239 4.330 1.361 15 8 "[ ** . ***1*- + 2]" 3
270 1 64 MET HB3 1 91 ARG HE 4.200 3.600 5.000 5.003 4.873 5.082 0.082 9 0 "[ . 1 . 2]" 3
271 1 64 MET HB2 1 91 ARG HE 4.200 3.600 54.200 4.664 3.849 5.316 . 0 0 "[ . 1 . 2]" 3
272 1 64 MET QG 1 91 ARG HE 3.800 3.500 5.100 3.033 2.705 3.657 0.795 6 11 "[**-**+ * *.** *]" 3
273 1 65 ASP HA 1 91 ARG QH 4.000 3.400 7.200 5.348 4.422 5.905 . 0 0 "[ . 1 . 2]" 3
274 1 27 ARG QB 1 93 PHE QD 2.900 2.600 6.200 4.602 4.147 4.989 . 0 0 "[ . 1 . 2]" 3
275 1 27 ARG QG 1 93 PHE QD 3.800 3.500 7.100 4.831 3.851 5.744 . 0 0 "[ . 1 . 2]" 3
276 1 27 ARG QB 1 93 PHE QE 3.200 2.900 6.500 4.199 3.361 4.618 . 0 0 "[ . 1 . 2]" 3
277 1 27 ARG QG 1 93 PHE QE 3.600 3.300 6.900 4.129 3.130 4.532 0.170 17 0 "[ . 1 . 2]" 3
278 1 27 ARG QB 1 93 PHE HZ 2.900 2.600 6.200 5.030 4.067 5.529 . 0 0 "[ . 1 . 2]" 3
279 1 27 ARG QG 1 93 PHE HZ 3.200 2.900 6.500 5.129 3.951 5.802 . 0 0 "[ . 1 . 2]" 3
280 1 28 THR MG 1 93 PHE QD 2.800 2.500 6.100 3.667 2.482 4.123 0.018 20 0 "[ . 1 . 2]" 3
281 1 28 THR MG 1 93 PHE QE 3.500 3.200 6.800 4.665 3.700 5.182 . 0 0 "[ . 1 . 2]" 3
282 1 24 VAL QG 1 93 PHE QB 3.600 3.600 4.900 2.385 2.183 2.633 1.417 5 20 [****+*****-*********] 3
283 1 28 THR MG 1 93 PHE QB 3.400 3.100 4.300 3.061 2.799 3.351 0.301 11 0 "[ . 1 . 2]" 3
284 1 98 VAL HA 1 103 CYS QB 4.200 3.600 6.000 4.007 3.508 4.312 0.092 7 0 "[ . 1 . 2]" 3
285 1 98 VAL HA 1 103 CYS H . 3.100 3.300 3.306 3.094 3.487 0.187 1 0 "[ . 1 . 2]" 3
286 1 99 THR H 1 104 ASN QB 3.400 3.100 4.700 3.820 3.616 4.065 . 0 0 "[ . 1 . 2]" 3
287 1 99 THR HA 1 112 PRO HA . 3.600 3.700 3.674 3.541 3.776 0.076 19 0 "[ . 1 . 2]" 3
288 1 99 THR HA 1 112 PRO HB3 3.400 3.100 3.700 3.707 3.396 3.893 0.193 17 0 "[ . 1 . 2]" 3
289 1 99 THR HA 1 112 PRO HB2 4.200 3.600 5.000 3.509 3.397 3.578 0.203 17 0 "[ . 1 . 2]" 3
290 1 99 THR HA 1 112 PRO QG 4.200 3.600 6.000 5.183 5.066 5.250 . 0 0 "[ . 1 . 2]" 3
291 1 99 THR HB 1 112 PRO HB3 4.200 3.600 5.000 5.003 4.906 5.072 0.072 2 0 "[ . 1 . 2]" 3
292 1 100 GLU H 1 104 ASN QB 4.200 3.600 6.000 3.356 3.183 3.498 0.417 7 0 "[ . 1 . 2]" 3
293 1 48 LEU QD 1 103 CYS H 4.200 3.600 6.000 3.802 3.234 4.387 0.366 15 0 "[ . 1 . 2]" 3
294 1 48 LEU QD 1 103 CYS QB 3.400 3.100 4.700 2.355 1.934 2.875 1.166 16 14 "[ **** ***1*-* *+* *2]" 3
295 1 100 GLU HA 1 105 LEU H 4.200 3.600 5.000 5.002 4.693 5.139 0.139 11 0 "[ . 1 . 2]" 3
296 1 105 LEU H 1 112 PRO HA 4.200 3.600 54.200 6.360 5.390 6.759 . 0 0 "[ . 1 . 2]" 3
297 1 53 ALA HA 1 107 THR HA 3.400 3.100 3.700 3.547 3.203 3.801 0.101 5 0 "[ . 1 . 2]" 3
298 1 98 VAL MG1 1 107 THR HA 4.200 3.600 6.000 4.751 4.461 4.903 . 0 0 "[ . 1 . 2]" 3
299 1 107 THR H 1 112 PRO HA 4.200 3.600 5.000 4.648 3.970 5.035 0.035 4 0 "[ . 1 . 2]" 3
300 1 98 VAL MG1 1 107 THR HB 3.800 3.500 5.100 4.031 3.861 4.150 . 0 0 "[ . 1 . 2]" 3
301 1 98 VAL MG1 1 107 THR MG 2.500 2.200 4.800 2.985 2.723 3.146 . 0 0 "[ . 1 . 2]" 3
302 1 98 VAL HB 1 107 THR MG 3.400 3.100 4.700 2.373 2.237 2.465 0.863 10 20 [-********+**********] 3
303 1 104 ASN HD21 1 107 THR HA 4.200 3.600 54.200 8.767 8.084 9.904 . 0 0 "[ . 1 . 2]" 3
304 1 104 ASN HD22 1 107 THR HA 4.200 3.600 54.200 8.722 7.089 10.403 . 0 0 "[ . 1 . 2]" 3
305 1 54 TYR QB 1 107 THR HA 4.200 3.600 54.200 7.891 7.316 8.667 . 0 0 "[ . 1 . 2]" 3
306 1 54 TYR QD 1 107 THR HA 4.200 3.600 54.200 7.990 7.113 8.944 . 0 0 "[ . 1 . 2]" 3
307 1 54 TYR QE 1 107 THR HA 4.200 3.600 54.200 9.105 7.765 10.525 . 0 0 "[ . 1 . 2]" 3
308 1 109 HIS QB 1 113 PHE QD 4.200 3.600 8.000 3.394 2.450 4.505 1.150 3 3 "[ + . 1 .* -2]" 3
309 1 109 HIS QB 1 113 PHE QE . 3.300 6.500 2.273 1.782 3.228 1.518 19 17 "[***-* ****** **** +*]" 3
310 1 109 HIS QB 1 113 PHE HZ 4.200 3.600 6.000 2.898 2.707 3.026 0.893 13 20 [************+*****-*] 3
311 1 109 HIS HD2 1 113 PHE QE 4.200 3.600 7.000 4.816 4.437 5.282 . 0 0 "[ . 1 . 2]" 3
312 1 109 HIS HE1 1 113 PHE QD 4.200 3.600 7.000 4.941 2.296 6.433 1.304 14 2 "[ -. 1 +. 2]" 3
313 1 109 HIS HE1 1 113 PHE QE 4.200 3.600 7.000 4.755 3.816 6.375 . 0 0 "[ . 1 . 2]" 3
314 1 109 HIS HE1 1 114 CYS HA 4.200 3.600 5.000 4.387 3.514 4.966 0.086 4 0 "[ . 1 . 2]" 3
315 1 109 HIS HD2 1 114 CYS HB3 3.400 3.100 3.700 3.607 3.036 4.068 0.368 4 0 "[ . 1 . 2]" 3
316 1 109 HIS HD2 1 114 CYS HB2 3.400 3.100 3.700 3.339 2.876 4.032 0.332 17 0 "[ . 1 . 2]" 3
317 1 109 HIS HD2 1 114 CYS HA 2.800 2.500 3.100 2.577 2.171 3.111 0.329 17 0 "[ . 1 . 2]" 3
318 1 98 VAL HB 1 112 PRO HA 4.200 3.600 5.000 5.024 4.832 5.122 0.122 20 0 "[ . 1 . 2]" 3
319 1 98 VAL MG2 1 112 PRO HA 4.200 3.600 6.000 4.017 3.516 4.888 0.084 19 0 "[ . 1 . 2]" 3
320 1 106 ALA HA 1 112 PRO HA 3.800 3.500 4.100 4.069 3.578 4.187 0.087 19 0 "[ . 1 . 2]" 3
321 1 99 THR HA 1 113 PHE H 4.200 3.600 5.000 5.022 4.804 5.150 0.150 13 0 "[ . 1 . 2]" 3
322 1 106 ALA HA 1 113 PHE H 4.200 3.600 5.000 5.041 4.573 5.240 0.240 4 0 "[ . 1 . 2]" 3
323 1 107 THR MG 1 113 PHE H 3.000 2.700 3.300 2.404 2.029 2.736 0.671 20 3 "[ . *1 .- +]" 3
324 1 109 HIS HA 1 113 PHE QD 4.200 3.600 7.000 5.922 5.389 6.799 . 0 0 "[ . 1 . 2]" 3
325 1 109 HIS HA 1 113 PHE QE 3.400 3.100 5.700 4.447 3.948 5.401 . 0 0 "[ . 1 . 2]" 3
326 1 109 HIS HA 1 113 PHE HZ 4.200 3.600 5.000 5.076 4.965 5.193 0.193 17 0 "[ . 1 . 2]" 3
327 1 109 HIS HD2 1 113 PHE QD 3.400 3.100 5.700 4.480 3.987 5.322 . 0 0 "[ . 1 . 2]" 3
328 1 99 THR MG 1 114 CYS H 4.200 3.600 6.000 4.921 4.526 5.040 . 0 0 "[ . 1 . 2]" 3
329 1 98 VAL MG2 1 114 CYS H 4.200 3.600 6.000 3.766 3.023 4.233 0.577 13 1 "[ . 1 + . 2]" 3
330 1 108 ILE MG 1 114 CYS HA 4.200 3.600 6.000 4.310 3.777 5.040 . 0 0 "[ . 1 . 2]" 3
331 1 107 THR MG 1 114 CYS HA 4.200 3.600 6.000 4.426 3.933 4.969 . 0 0 "[ . 1 . 2]" 3
332 1 109 HIS HD2 1 115 LEU H 3.800 3.500 4.100 3.962 3.699 4.225 0.125 18 0 "[ . 1 . 2]" 3
333 1 15 ASN QD 1 18 ASP HB3 4.200 3.600 6.000 4.138 3.250 5.051 0.350 1 0 "[ . 1 . 2]" 3
334 1 15 ASN QD 1 18 ASP HB2 4.200 3.600 6.000 4.825 3.915 5.283 . 0 0 "[ . 1 . 2]" 3
335 1 15 ASN H 1 75 GLU HB3 4.200 3.600 5.000 3.573 3.492 3.899 0.108 3 0 "[ . 1 . 2]" 3
336 1 15 ASN H 1 75 GLU QG 4.200 3.600 6.000 4.642 4.073 5.124 . 0 0 "[ . 1 . 2]" 3
337 1 16 PRO HD2 1 76 GLY H 4.200 3.600 5.000 5.049 4.949 5.118 0.118 13 0 "[ . 1 . 2]" 3
338 1 15 ASN HA 1 76 GLY H 4.200 3.600 5.000 3.575 3.495 3.759 0.105 13 0 "[ . 1 . 2]" 3
339 1 76 GLY H 1 78 LEU MD1 3.600 3.300 4.900 3.386 2.853 3.840 0.447 7 0 "[ . 1 . 2]" 3
340 1 109 HIS HE1 1 117 LEU QD . 3.600 4.700 3.031 2.136 3.895 1.464 15 12 "[*-* ** *** * + **]" 3
341 1 62 ILE MG 1 63 LEU H 4.200 3.600 6.000 3.522 3.336 3.918 0.264 20 0 "[ . 1 . 2]" 3
342 1 68 VAL QG 1 75 GLU H 4.200 3.600 6.000 4.153 4.011 4.255 . 0 0 "[ . 1 . 2]" 3
343 1 63 LEU HA 1 79 LEU H 4.200 3.600 5.000 4.958 4.758 5.094 0.094 18 0 "[ . 1 . 2]" 3
344 1 64 MET HA 1 79 LEU H 3.800 3.500 4.100 4.136 3.902 4.209 0.109 20 0 "[ . 1 . 2]" 3
345 1 49 GLU HA 1 56 ARG HE 3.000 2.700 3.300 3.428 3.353 3.650 0.350 11 0 "[ . 1 . 2]" 3
346 1 52 PRO HA 1 56 ARG HE 4.200 3.600 5.000 3.814 3.572 5.051 0.051 11 0 "[ . 1 . 2]" 3
347 1 53 ALA MB 1 56 ARG HE 3.400 3.100 4.700 3.889 3.708 4.045 . 0 0 "[ . 1 . 2]" 3
348 1 66 GLY QA 1 76 GLY QA 4.200 3.600 54.200 3.062 2.924 3.164 0.676 11 12 "[*** * *- *+* * * *2]" 3
349 1 4 THR H 1 15 ASN QB 4.200 3.600 54.200 20.137 16.597 21.913 . 0 0 "[ . 1 . 2]" 3
350 1 5 SER H 1 15 ASN QB 4.200 3.600 54.200 18.572 16.213 20.011 . 0 0 "[ . 1 . 2]" 3
351 1 5 SER H 1 15 ASN H 4.200 3.600 54.200 17.886 14.893 19.753 . 0 0 "[ . 1 . 2]" 3
352 1 5 SER H 1 21 ARG HG2 4.200 3.600 54.200 26.649 23.946 30.213 . 0 0 "[ . 1 . 2]" 3
353 1 6 CYS H 1 41 LYS HA 4.200 3.600 54.200 24.977 22.439 26.817 . 0 0 "[ . 1 . 2]" 3
354 1 6 CYS H 1 47 GLN HE21 4.200 3.600 54.200 19.596 17.322 22.047 . 0 0 "[ . 1 . 2]" 3
355 1 6 CYS H 1 47 GLN HE22 4.200 3.600 54.200 18.931 16.441 21.188 . 0 0 "[ . 1 . 2]" 3
356 1 6 CYS H 1 94 ALA HA 4.200 3.600 54.200 22.305 19.648 24.070 . 0 0 "[ . 1 . 2]" 3
357 1 6 CYS H 1 94 ALA MB 4.200 3.600 54.200 18.474 16.266 19.721 . 0 0 "[ . 1 . 2]" 3
358 1 6 CYS H 1 115 LEU HA 4.200 3.600 54.200 15.434 12.822 19.429 . 0 0 "[ . 1 . 2]" 3
359 1 6 CYS HA 1 118 LEU H 4.200 3.600 54.200 20.294 14.263 23.808 . 0 0 "[ . 1 . 2]" 3
360 1 8 PRO HA 1 76 GLY H 3.500 3.200 53.500 11.690 10.158 12.513 . 0 0 "[ . 1 . 2]" 3
361 1 9 GLY H 1 12 ILE HB 4.200 3.600 54.200 4.523 3.986 5.485 . 0 0 "[ . 1 . 2]" 3
362 1 9 GLY H 1 13 PRO QB 4.200 3.600 54.200 4.986 4.795 5.403 . 0 0 "[ . 1 . 2]" 3
363 1 9 GLY H 1 13 PRO QD 4.200 3.600 54.200 5.661 5.247 6.285 . 0 0 "[ . 1 . 2]" 3
364 1 9 GLY H 1 42 ALA HA 4.200 3.600 54.200 22.178 21.095 23.060 . 0 0 "[ . 1 . 2]" 3
365 1 10 MET H 1 13 PRO QD 4.200 3.600 54.200 5.696 5.443 5.877 . 0 0 "[ . 1 . 2]" 3
366 1 10 MET H 1 42 ALA MB 4.200 3.600 54.200 19.265 17.900 20.051 . 0 0 "[ . 1 . 2]" 3
367 1 10 MET H 1 93 PHE QE 4.200 3.600 54.200 21.445 20.108 23.101 . 0 0 "[ . 1 . 2]" 3
368 1 11 ALA H 1 50 ALA HA 4.200 3.600 54.200 8.816 7.275 10.533 . 0 0 "[ . 1 . 2]" 3
369 1 11 ALA H 1 93 PHE HZ 4.200 3.600 54.200 23.371 21.396 25.804 . 0 0 "[ . 1 . 2]" 3
370 1 11 ALA H 1 73 GLN QE 4.200 3.600 54.200 17.091 13.854 19.388 . 0 0 "[ . 1 . 2]" 3
371 1 4 THR MG 1 14 HIS H 4.200 3.600 54.200 15.113 11.627 17.946 . 0 0 "[ . 1 . 2]" 3
372 1 14 HIS H 1 41 LYS HA 4.200 3.600 54.200 19.325 18.804 19.953 . 0 0 "[ . 1 . 2]" 3
373 1 14 HIS H 1 45 CYS H 4.200 3.600 54.200 17.092 16.467 17.805 . 0 0 "[ . 1 . 2]" 3
374 1 14 HIS H 1 45 CYS QB 4.200 3.600 54.200 16.696 16.060 17.466 . 0 0 "[ . 1 . 2]" 3
375 1 14 HIS H 1 51 ILE QG 4.200 3.600 54.200 7.689 7.155 8.405 . 0 0 "[ . 1 . 2]" 3
376 1 14 HIS H 1 71 SER HA 4.200 3.600 54.200 13.579 13.038 13.862 . 0 0 "[ . 1 . 2]" 3
377 1 14 HIS HD2 1 74 HIS H 3.500 3.200 53.500 11.519 10.415 12.138 . 0 0 "[ . 1 . 2]" 3
378 1 14 HIS HE1 1 71 SER H 4.200 3.600 54.200 5.890 5.699 6.093 . 0 0 "[ . 1 . 2]" 3
379 1 13 PRO HA 1 15 ASN H 4.200 3.600 54.200 6.358 6.311 6.421 . 0 0 "[ . 1 . 2]" 3
380 1 15 ASN H 1 41 LYS HA 4.200 3.600 54.200 17.793 17.264 18.291 . 0 0 "[ . 1 . 2]" 3
381 1 15 ASN H 1 44 CYS QB 4.200 3.600 54.200 13.253 13.068 13.467 . 0 0 "[ . 1 . 2]" 3
382 1 15 ASN H 1 58 GLU QB 4.200 3.600 54.200 9.895 8.806 10.718 . 0 0 "[ . 1 . 2]" 3
383 1 15 ASN HD21 1 66 GLY HA3 4.200 3.600 54.200 10.091 8.314 13.065 . 0 0 "[ . 1 . 2]" 3
384 1 15 ASN HD21 1 67 VAL HB 4.200 3.600 54.200 9.778 7.990 11.333 . 0 0 "[ . 1 . 2]" 3
385 1 15 ASN HD21 1 67 VAL MG1 4.200 3.600 54.200 6.555 5.186 7.886 . 0 0 "[ . 1 . 2]" 3
386 1 15 ASN HD22 1 62 ILE HA 4.200 3.600 54.200 11.201 9.560 13.346 . 0 0 "[ . 1 . 2]" 3
387 1 15 ASN HD22 1 66 GLY HA3 4.200 3.600 54.200 10.199 8.465 13.665 . 0 0 "[ . 1 . 2]" 3
388 1 15 ASN H 1 61 ARG H 4.200 3.600 54.200 10.877 10.200 12.139 . 0 0 "[ . 1 . 2]" 3
389 1 15 ASN H 1 68 VAL QG 4.200 3.600 54.200 8.108 7.473 8.503 . 0 0 "[ . 1 . 2]" 3
390 1 15 ASN QB 1 97 LEU H 4.200 3.600 54.200 16.559 15.723 17.589 . 0 0 "[ . 1 . 2]" 3
391 1 15 ASN QB 1 98 VAL H 4.200 3.600 54.200 16.417 15.539 17.483 . 0 0 "[ . 1 . 2]" 3
392 1 15 ASN H 1 91 ARG HA 4.200 3.600 54.200 17.432 16.122 18.387 . 0 0 "[ . 1 . 2]" 3
393 1 15 ASN H 1 91 ARG QG 4.200 3.600 54.200 16.820 15.620 17.719 . 0 0 "[ . 1 . 2]" 3
394 1 16 PRO HA 1 97 LEU H 4.200 3.600 54.200 14.623 13.558 15.615 . 0 0 "[ . 1 . 2]" 3
395 1 17 LEU H 1 44 CYS HA 4.200 3.600 54.200 5.846 5.533 6.360 . 0 0 "[ . 1 . 2]" 3
396 1 17 LEU H 1 47 GLN QB 4.200 3.600 54.200 3.334 3.015 3.984 0.585 11 2 "[ - . 1+ . 2]" 3
397 1 17 LEU H 1 47 GLN HE21 4.200 3.600 54.200 4.258 3.579 4.760 0.021 7 0 "[ . 1 . 2]" 3
398 1 17 LEU H 1 47 GLN HE22 4.200 3.600 54.200 3.910 3.667 4.449 . 0 0 "[ . 1 . 2]" 3
399 1 17 LEU HA 1 94 ALA H 4.200 3.600 54.200 13.083 12.087 14.018 . 0 0 "[ . 1 . 2]" 3
400 1 19 SER H 1 47 GLN HG3 4.200 3.600 54.200 4.776 4.309 5.283 . 0 0 "[ . 1 . 2]" 3
401 1 19 SER H 1 47 GLN HG2 4.200 3.600 54.200 6.196 5.763 6.667 . 0 0 "[ . 1 . 2]" 3
402 1 19 SER HG 1 47 GLN H 4.200 3.600 54.200 7.484 5.544 8.460 . 0 0 "[ . 1 . 2]" 3
403 1 20 CYS H 1 47 GLN QE 4.200 3.600 54.200 4.519 4.033 4.832 . 0 0 "[ . 1 . 2]" 3
404 1 20 CYS H 1 94 ALA MB 4.200 3.600 54.200 9.512 8.279 10.330 . 0 0 "[ . 1 . 2]" 3
405 1 20 CYS HB3 1 94 ALA H 4.200 3.600 54.200 8.778 8.194 9.276 . 0 0 "[ . 1 . 2]" 3
406 1 20 CYS HB2 1 94 ALA H 4.200 3.600 54.200 9.762 9.019 10.480 . 0 0 "[ . 1 . 2]" 3
407 1 21 ARG QD 1 80 GLN H 4.200 3.600 54.200 5.055 4.025 6.476 . 0 0 "[ . 1 . 2]" 3
408 1 21 ARG H 1 94 ALA H 4.200 3.600 54.200 10.412 9.671 10.963 . 0 0 "[ . 1 . 2]" 3
409 1 22 TRP H 1 33 PRO HA 4.200 3.600 54.200 9.839 9.391 10.037 . 0 0 "[ . 1 . 2]" 3
410 1 22 TRP HA 1 82 LEU QD 4.200 3.600 54.200 4.107 3.926 4.234 . 0 0 "[ . 1 . 2]" 3
411 1 22 TRP H 1 90 GLN HA 4.200 3.600 54.200 9.765 9.089 10.349 . 0 0 "[ . 1 . 2]" 3
412 1 22 TRP QB 1 34 ARG H 4.200 3.600 54.200 7.348 7.025 7.581 . 0 0 "[ . 1 . 2]" 3
413 1 23 TYR H 1 40 MET QB 4.200 3.600 54.200 5.386 4.888 5.703 . 0 0 "[ . 1 . 2]" 3
414 1 23 TYR H 1 40 MET QG 4.200 3.600 54.200 3.557 3.205 3.900 0.395 19 0 "[ . 1 . 2]" 3
415 1 24 VAL H 1 93 PHE QD 4.200 3.600 54.200 5.512 4.706 5.924 . 0 0 "[ . 1 . 2]" 3
416 1 24 VAL H 1 93 PHE QE 4.200 3.600 54.200 4.976 4.111 5.540 . 0 0 "[ . 1 . 2]" 3
417 1 24 VAL H 1 93 PHE HZ 4.200 3.600 54.200 6.229 5.606 7.259 . 0 0 "[ . 1 . 2]" 3
418 1 25 SER H 1 93 PHE QD 4.200 3.600 54.200 6.584 5.500 7.065 . 0 0 "[ . 1 . 2]" 3
419 1 25 SER H 1 93 PHE QE 4.200 3.600 54.200 6.700 5.662 7.270 . 0 0 "[ . 1 . 2]" 3
420 1 28 THR H 1 85 CYS QB 4.200 3.600 54.200 6.048 5.919 6.240 . 0 0 "[ . 1 . 2]" 3
421 1 29 CYS H 1 85 CYS QB 4.200 3.600 54.200 4.498 4.286 4.685 . 0 0 "[ . 1 . 2]" 3
422 1 30 GLY H 1 85 CYS QB 4.200 3.600 54.200 6.691 6.402 6.888 . 0 0 "[ . 1 . 2]" 3
423 1 36 ALA HA 1 39 GLU H 4.200 3.600 54.200 4.835 4.638 5.148 . 0 0 "[ . 1 . 2]" 3
424 1 36 ALA HA 1 40 MET H 4.200 3.600 54.200 5.496 5.319 5.700 . 0 0 "[ . 1 . 2]" 3
425 1 37 THR H 1 40 MET H 4.200 3.600 54.200 4.860 4.725 5.003 . 0 0 "[ . 1 . 2]" 3
426 1 15 ASN HA 1 44 CYS H 4.200 3.600 54.200 13.973 13.743 14.365 . 0 0 "[ . 1 . 2]" 3
427 1 16 PRO HA 1 44 CYS H 4.200 3.600 54.200 10.540 10.089 11.106 . 0 0 "[ . 1 . 2]" 3
428 1 6 CYS QB 1 45 CYS H 4.200 3.600 54.200 17.713 16.341 18.710 . 0 0 "[ . 1 . 2]" 3
429 1 46 ARG H 1 103 CYS H 4.200 3.600 54.200 8.823 8.651 9.017 . 0 0 "[ . 1 . 2]" 3
430 1 8 PRO HA 1 46 ARG H 4.200 3.600 54.200 18.563 17.149 19.871 . 0 0 "[ . 1 . 2]" 3
431 1 15 ASN QB 1 46 ARG H 4.200 3.600 54.200 13.499 12.965 14.333 . 0 0 "[ . 1 . 2]" 3
432 1 18 ASP QB 1 48 LEU H 4.200 3.600 54.200 10.188 9.826 10.475 . 0 0 "[ . 1 . 2]" 3
433 1 51 ILE H 1 97 LEU H 3.500 2.900 53.500 14.068 12.771 14.917 . 0 0 "[ . 1 . 2]" 3
434 1 52 PRO HA 1 56 ARG H 4.200 3.600 54.200 6.204 5.125 7.287 . 0 0 "[ . 1 . 2]" 3
435 1 15 ASN QB 1 47 GLN H 4.200 3.600 54.200 11.593 11.052 12.428 . 0 0 "[ . 1 . 2]" 3
436 1 48 LEU QD 1 53 ALA H 4.200 3.600 54.200 5.561 5.093 6.327 . 0 0 "[ . 1 . 2]" 3
437 1 53 ALA H 1 56 ARG H 4.200 3.600 54.200 5.490 4.954 6.218 . 0 0 "[ . 1 . 2]" 3
438 1 53 ALA H 1 56 ARG HA 4.200 3.600 54.200 6.098 5.423 6.718 . 0 0 "[ . 1 . 2]" 3
439 1 53 ALA H 1 57 CYS H 4.200 3.600 54.200 7.672 6.682 8.823 . 0 0 "[ . 1 . 2]" 3
440 1 53 ALA H 1 98 VAL QG 4.200 3.600 54.200 7.150 6.084 7.993 . 0 0 "[ . 1 . 2]" 3
441 1 11 ALA MB 1 55 CYS H 4.200 3.600 54.200 7.372 5.234 9.458 . 0 0 "[ . 1 . 2]" 3
442 1 53 ALA MB 1 55 CYS H 4.200 3.600 54.200 5.116 4.165 5.460 . 0 0 "[ . 1 . 2]" 3
443 1 57 CYS H 1 106 ALA MB 4.200 3.600 54.200 8.902 8.224 9.942 . 0 0 "[ . 1 . 2]" 3
444 1 58 GLU H 1 106 ALA MB 4.200 3.600 54.200 11.540 10.705 12.499 . 0 0 "[ . 1 . 2]" 3
445 1 56 ARG HA 1 58 GLU H 4.200 3.600 54.200 4.615 4.219 4.929 . 0 0 "[ . 1 . 2]" 3
446 1 57 CYS HA 1 59 ALA H 4.200 3.600 54.200 4.454 4.122 4.696 . 0 0 "[ . 1 . 2]" 3
447 1 14 HIS QB 1 62 ILE H 4.200 3.600 54.200 10.188 9.548 11.173 . 0 0 "[ . 1 . 2]" 3
448 1 63 LEU HA 1 75 GLU H 4.200 3.600 54.200 7.555 7.296 7.887 . 0 0 "[ . 1 . 2]" 3
449 1 63 LEU QB 1 74 HIS H 4.200 3.600 54.200 12.824 12.550 13.222 . 0 0 "[ . 1 . 2]" 3
450 1 64 MET HA 1 78 LEU H 4.200 3.600 54.200 5.415 5.086 5.556 . 0 0 "[ . 1 . 2]" 3
451 1 65 ASP H 1 77 ARG H 4.200 3.600 54.200 5.347 5.217 5.555 . 0 0 "[ . 1 . 2]" 3
452 1 65 ASP HA 1 77 ARG H 4.200 3.600 54.200 6.208 6.124 6.299 . 0 0 "[ . 1 . 2]" 3
453 1 68 VAL H 1 74 HIS QB 4.200 3.600 54.200 6.015 5.706 6.212 . 0 0 "[ . 1 . 2]" 3
454 1 14 HIS HE1 1 70 SER H 4.200 3.600 54.200 4.356 4.210 4.482 . 0 0 "[ . 1 . 2]" 3
455 1 70 SER QB 1 72 GLY H 4.200 3.600 54.200 4.556 4.427 4.738 . 0 0 "[ . 1 . 2]" 3
456 1 70 SER QB 1 73 GLN H 4.200 3.600 54.200 5.964 5.852 6.067 . 0 0 "[ . 1 . 2]" 3
457 1 67 VAL HA 1 75 GLU H 4.200 3.600 54.200 4.987 4.829 5.031 . 0 0 "[ . 1 . 2]" 3
458 1 76 GLY H 1 80 GLN QE 4.200 3.600 54.200 9.668 7.682 11.837 . 0 0 "[ . 1 . 2]" 3
459 1 76 GLY H 1 87 ARG QD 4.200 3.600 54.200 12.401 11.852 13.824 . 0 0 "[ . 1 . 2]" 3
460 1 76 GLY H 1 91 ARG QD 4.200 3.600 54.200 14.147 12.792 15.512 . 0 0 "[ . 1 . 2]" 3
461 1 64 MET HA 1 77 ARG H 4.200 3.600 54.200 4.745 4.522 4.996 . 0 0 "[ . 1 . 2]" 3
462 1 77 ARG H 1 87 ARG QD 4.200 3.600 54.200 9.132 8.432 10.579 . 0 0 "[ . 1 . 2]" 3
463 1 77 ARG H 1 87 ARG HE 4.200 3.600 54.200 10.461 9.290 12.110 . 0 0 "[ . 1 . 2]" 3
464 1 65 ASP QB 1 77 ARG H 4.200 3.600 54.200 6.317 6.243 6.456 . 0 0 "[ . 1 . 2]" 3
465 1 65 ASP HA 1 78 LEU H 4.200 3.600 54.200 8.023 7.932 8.100 . 0 0 "[ . 1 . 2]" 3
466 1 66 GLY QA 1 78 LEU H 4.200 3.600 54.200 4.942 4.747 5.043 . 0 0 "[ . 1 . 2]" 3
467 1 67 VAL HB 1 78 LEU H 4.200 3.600 54.200 8.947 7.356 9.181 . 0 0 "[ . 1 . 2]" 3
468 1 78 LEU H 1 87 ARG HE 4.200 3.600 54.200 9.759 8.219 11.212 . 0 0 "[ . 1 . 2]" 3
469 1 80 GLN H 1 85 CYS HA 4.200 3.600 54.200 9.249 8.846 9.562 . 0 0 "[ . 1 . 2]" 3
470 1 80 GLN H 1 86 PRO QD 4.200 3.600 54.200 8.944 8.466 9.143 . 0 0 "[ . 1 . 2]" 3
471 1 80 GLN H 1 87 ARG H 4.200 3.600 54.200 6.784 6.203 7.288 . 0 0 "[ . 1 . 2]" 3
472 1 80 GLN QB 1 87 ARG H 4.200 3.600 54.200 5.968 5.808 6.098 . 0 0 "[ . 1 . 2]" 3
473 1 80 GLN H 1 90 GLN QG 4.200 3.600 54.200 4.678 3.618 5.837 . 0 0 "[ . 1 . 2]" 3
474 1 81 ASP H 1 86 PRO QB 4.200 3.600 54.200 6.078 5.831 6.235 . 0 0 "[ . 1 . 2]" 3
475 1 81 ASP H 1 89 VAL H 4.200 3.600 54.200 8.798 8.570 9.072 . 0 0 "[ . 1 . 2]" 3
476 1 81 ASP H 1 87 ARG QG 4.200 3.600 54.200 3.060 3.014 3.156 0.586 10 16 "[* ****** +*** -** **]" 3
477 1 81 ASP H 1 90 GLN QE 4.200 3.600 54.200 5.728 4.856 6.603 . 0 0 "[ . 1 . 2]" 3
478 1 29 CYS QB 1 82 LEU H 4.200 3.600 54.200 6.943 6.181 7.401 . 0 0 "[ . 1 . 2]" 3
479 1 82 LEU H 1 86 PRO QB 4.200 3.600 54.200 5.254 4.721 5.499 . 0 0 "[ . 1 . 2]" 3
480 1 87 ARG H 1 90 GLN QE 4.200 3.600 54.200 4.619 4.046 5.526 . 0 0 "[ . 1 . 2]" 3
481 1 26 THR MG 1 94 ALA H 4.200 3.600 54.200 12.266 11.799 12.621 . 0 0 "[ . 1 . 2]" 3
482 1 97 LEU H 1 99 THR H 4.200 3.600 54.200 3.894 3.571 4.615 0.029 7 0 "[ . 1 . 2]" 3
483 1 98 VAL MG2 1 107 THR H 4.200 3.600 54.200 5.219 4.055 6.473 . 0 0 "[ . 1 . 2]" 3
484 1 98 VAL H 1 113 PHE H 4.200 3.600 54.200 6.896 6.232 7.825 . 0 0 "[ . 1 . 2]" 3
485 1 99 THR H 1 101 VAL QG 4.200 3.600 54.200 4.920 4.605 5.220 . 0 0 "[ . 1 . 2]" 3
486 1 99 THR H 1 112 PRO HA 4.200 3.600 54.200 6.125 5.970 6.210 . 0 0 "[ . 1 . 2]" 3
487 1 49 GLU HA 1 100 GLU H 4.200 3.600 54.200 13.940 13.516 14.512 . 0 0 "[ . 1 . 2]" 3
488 1 49 GLU QB 1 100 GLU H 4.200 3.600 54.200 13.197 12.601 14.168 . 0 0 "[ . 1 . 2]" 3
489 1 53 ALA HA 1 100 GLU H 4.200 3.600 54.200 13.708 13.015 14.301 . 0 0 "[ . 1 . 2]" 3
490 1 53 ALA MB 1 100 GLU H 4.200 3.600 54.200 11.853 11.014 12.935 . 0 0 "[ . 1 . 2]" 3
491 1 100 GLU H 1 106 ALA MB 4.200 3.600 54.200 8.522 8.137 8.937 . 0 0 "[ . 1 . 2]" 3
492 1 100 GLU H 1 107 THR H 4.200 3.600 54.200 9.359 8.610 9.852 . 0 0 "[ . 1 . 2]" 3
493 1 100 GLU H 1 107 THR HA 4.200 3.600 54.200 10.808 10.387 11.230 . 0 0 "[ . 1 . 2]" 3
494 1 100 GLU H 1 107 THR MG 4.200 3.600 54.200 6.827 6.546 7.226 . 0 0 "[ . 1 . 2]" 3
495 1 100 GLU H 1 112 PRO HA 4.200 3.600 54.200 5.113 4.920 5.412 . 0 0 "[ . 1 . 2]" 3
496 1 100 GLU H 1 112 PRO HB3 4.200 3.600 54.200 3.816 3.566 4.199 0.034 2 0 "[ . 1 . 2]" 3
497 1 100 GLU H 1 112 PRO HB2 4.200 3.600 54.200 3.800 3.546 4.072 0.054 18 0 "[ . 1 . 2]" 3
498 1 101 VAL H 1 107 THR H 4.200 3.600 54.200 11.345 10.610 11.885 . 0 0 "[ . 1 . 2]" 3
499 1 101 VAL H 1 107 THR HA 4.200 3.600 54.200 12.170 11.745 12.475 . 0 0 "[ . 1 . 2]" 3
500 1 99 THR HB 1 105 LEU H 4.200 3.600 54.200 8.368 7.835 8.606 . 0 0 "[ . 1 . 2]" 3
501 1 101 VAL H 1 105 LEU H 4.200 3.600 54.200 7.543 7.363 7.695 . 0 0 "[ . 1 . 2]" 3
502 1 101 VAL QG 1 105 LEU H 4.200 3.600 54.200 7.959 7.803 8.077 . 0 0 "[ . 1 . 2]" 3
503 1 102 GLU H 1 105 LEU H 4.200 3.600 54.200 6.449 6.120 6.705 . 0 0 "[ . 1 . 2]" 3
504 1 101 VAL HA 1 105 LEU H 4.200 3.600 54.200 8.915 8.687 9.175 . 0 0 "[ . 1 . 2]" 3
505 1 101 VAL HA 1 106 ALA H 4.200 3.600 54.200 10.846 10.463 11.942 . 0 0 "[ . 1 . 2]" 3
506 1 106 ALA H 1 112 PRO HA 4.200 3.600 54.200 4.707 4.244 5.506 . 0 0 "[ . 1 . 2]" 3
507 1 99 THR HB 1 106 ALA H 4.200 3.600 54.200 8.585 7.905 9.550 . 0 0 "[ . 1 . 2]" 3
508 1 99 THR MG 1 106 ALA H 4.200 3.600 54.200 7.440 6.733 8.069 . 0 0 "[ . 1 . 2]" 3
509 1 98 VAL QG 1 107 THR H 4.200 3.600 54.200 4.898 3.940 5.650 . 0 0 "[ . 1 . 2]" 3
510 1 99 THR HA 1 107 THR H 4.200 3.600 54.200 7.639 6.951 8.115 . 0 0 "[ . 1 . 2]" 3
511 1 100 GLU HA 1 107 THR H 4.200 3.600 54.200 9.738 8.973 10.388 . 0 0 "[ . 1 . 2]" 3
512 1 104 ASN QD 1 107 THR H 4.200 3.600 54.200 6.307 4.737 8.216 . 0 0 "[ . 1 . 2]" 3
513 1 104 ASN QB 1 107 THR H 4.200 3.600 54.200 5.800 4.550 6.984 . 0 0 "[ . 1 . 2]" 3
514 1 107 THR H 1 109 HIS HE1 4.200 3.600 54.200 8.371 3.585 9.579 0.015 18 0 "[ . 1 . 2]" 3
515 1 53 ALA HA 1 108 ILE H 4.200 3.600 54.200 4.150 3.577 4.826 0.023 7 0 "[ . 1 . 2]" 3
516 1 106 ALA MB 1 108 ILE H 4.200 3.600 54.200 5.776 5.622 5.853 . 0 0 "[ . 1 . 2]" 3
517 1 99 THR MG 1 113 PHE H 4.200 3.600 54.200 4.884 4.383 5.317 . 0 0 "[ . 1 . 2]" 3
518 1 97 LEU HA 1 114 CYS H 4.200 3.600 54.200 9.871 8.791 10.670 . 0 0 "[ . 1 . 2]" 3
519 1 53 ALA HA 1 114 CYS H 4.200 3.600 54.200 10.585 8.964 11.829 . 0 0 "[ . 1 . 2]" 3
520 1 107 THR MG 1 114 CYS H 4.200 3.600 54.200 4.529 3.848 5.210 . 0 0 "[ . 1 . 2]" 3
521 1 108 ILE HA 1 114 CYS H 4.200 3.600 54.200 10.235 9.766 10.550 . 0 0 "[ . 1 . 2]" 3
522 1 109 HIS HD2 1 114 CYS H 4.200 3.600 54.200 5.208 4.755 5.785 . 0 0 "[ . 1 . 2]" 3
523 1 109 HIS HA 1 114 CYS H 4.200 3.600 54.200 8.574 7.882 9.308 . 0 0 "[ . 1 . 2]" 3
524 1 109 HIS QB 1 115 LEU H 4.200 3.600 54.200 5.632 3.075 6.485 0.525 17 1 "[ . 1 . + 2]" 3
525 1 117 LEU H 1 119 GLY H 4.200 3.600 54.200 4.434 3.757 5.372 . 0 0 "[ . 1 . 2]" 3
526 1 113 PHE HZ 1 118 LEU H 4.200 3.600 54.200 8.606 5.838 10.309 . 0 0 "[ . 1 . 2]" 3
527 1 117 LEU HA 1 119 GLY H 4.200 3.600 54.200 4.094 3.423 4.399 0.177 18 0 "[ . 1 . 2]" 3
528 1 2 VAL H 1 102 GLU QB 4.200 3.600 54.200 25.936 20.080 31.075 . 0 0 "[ . 1 . 2]" 3
529 1 2 VAL H 1 102 GLU QG 4.200 3.600 54.200 26.952 21.184 32.141 . 0 0 "[ . 1 . 2]" 3
530 1 4 THR H 1 98 VAL HB 4.200 3.600 54.200 20.425 17.882 22.532 . 0 0 "[ . 1 . 2]" 3
531 1 4 THR H 1 98 VAL QG 4.200 3.600 54.200 14.703 12.641 16.619 . 0 0 "[ . 1 . 2]" 3
532 1 1 SER QB 1 6 CYS H 4.200 3.600 54.200 11.092 7.542 14.033 . 0 0 "[ . 1 . 2]" 3
533 1 7 ILE H 1 55 CYS QB 4.200 3.600 54.200 5.429 4.155 6.634 . 0 0 "[ . 1 . 2]" 3
534 1 14 HIS H 1 58 GLU H 4.200 3.600 54.200 14.344 13.349 15.602 . 0 0 "[ . 1 . 2]" 3
535 1 14 HIS H 1 58 GLU HA 4.200 3.600 54.200 13.895 12.884 15.275 . 0 0 "[ . 1 . 2]" 3
536 1 13 PRO QB 1 15 ASN H 4.200 3.600 54.200 5.603 5.484 5.663 . 0 0 "[ . 1 . 2]" 3
537 1 15 ASN H 1 57 CYS QB 4.200 3.600 54.200 13.512 12.763 14.610 . 0 0 "[ . 1 . 2]" 3
538 1 17 LEU H 1 60 VAL QG 4.200 3.600 54.200 6.405 5.497 7.852 . 0 0 "[ . 1 . 2]" 3
539 1 18 ASP H 1 98 VAL HB 4.200 3.600 54.200 15.030 14.252 15.595 . 0 0 "[ . 1 . 2]" 3
540 1 19 SER QB 1 48 LEU H 4.200 3.600 54.200 6.959 6.533 7.279 . 0 0 "[ . 1 . 2]" 3
541 1 50 ALA H 1 98 VAL H 4.200 3.600 54.200 12.666 11.397 13.765 . 0 0 "[ . 1 . 2]" 3
542 1 50 ALA H 1 98 VAL HA 4.200 3.600 54.200 10.797 9.852 11.532 . 0 0 "[ . 1 . 2]" 3
543 1 51 ILE H 1 99 THR MG 4.200 3.600 54.200 13.080 12.444 13.782 . 0 0 "[ . 1 . 2]" 3
544 1 53 ALA H 1 55 CYS H 4.200 3.600 54.200 6.484 4.220 7.364 . 0 0 "[ . 1 . 2]" 3
545 1 53 ALA H 1 107 THR HA 4.200 3.600 54.200 5.437 4.853 6.183 . 0 0 "[ . 1 . 2]" 3
546 1 53 ALA H 1 99 THR MG 4.200 3.600 54.200 12.447 11.744 13.315 . 0 0 "[ . 1 . 2]" 3
547 1 13 PRO HA 1 58 GLU H 4.200 3.600 54.200 13.231 12.099 14.506 . 0 0 "[ . 1 . 2]" 3
548 1 16 PRO HA 1 60 VAL H 4.200 3.600 54.200 8.580 7.239 10.749 . 0 0 "[ . 1 . 2]" 3
549 1 1 SER HA 1 96 LYS H 4.200 3.600 54.200 28.694 16.944 35.555 . 0 0 "[ . 1 . 2]" 3
550 1 22 TRP HE1 1 97 LEU H 4.200 3.600 54.200 15.741 14.659 16.522 . 0 0 "[ . 1 . 2]" 3
551 1 50 ALA MB 1 98 VAL H 4.200 3.600 54.200 12.071 11.152 13.056 . 0 0 "[ . 1 . 2]" 3
552 1 98 VAL H 1 106 ALA HA 4.200 3.600 54.200 9.046 8.369 9.466 . 0 0 "[ . 1 . 2]" 3
553 1 98 VAL H 1 112 PRO HA 4.200 3.600 54.200 7.112 6.932 7.581 . 0 0 "[ . 1 . 2]" 3
554 1 99 THR H 1 106 ALA H 4.200 3.600 54.200 7.570 6.761 8.072 . 0 0 "[ . 1 . 2]" 3
555 1 99 THR H 1 106 ALA HA 4.200 3.600 54.200 8.587 8.035 8.840 . 0 0 "[ . 1 . 2]" 3
556 1 99 THR H 1 107 THR HA 4.200 3.600 54.200 9.247 8.954 9.520 . 0 0 "[ . 1 . 2]" 3
557 1 100 GLU H 1 104 ASN QD 4.200 3.600 54.200 4.167 3.470 5.943 0.130 16 0 "[ . 1 . 2]" 3
558 1 100 GLU H 1 105 LEU H 4.200 3.600 54.200 6.738 6.264 6.985 . 0 0 "[ . 1 . 2]" 3
559 1 113 PHE QB 1 115 LEU H 4.200 3.600 54.200 5.659 4.095 6.496 . 0 0 "[ . 1 . 2]" 3
560 1 82 LEU H 1 85 CYS O 1.900 . 2.200 2.074 1.986 2.205 0.005 8 0 "[ . 1 . 2]" 3
561 1 82 LEU N 1 85 CYS O 2.800 2.200 3.000 2.919 2.791 3.034 0.034 11 0 "[ . 1 . 2]" 3
562 1 82 LEU O 1 85 CYS H 1.900 . 2.200 2.144 2.071 2.211 0.011 6 0 "[ . 1 . 2]" 3
563 1 82 LEU O 1 85 CYS N 2.800 2.200 3.000 3.081 3.029 3.121 0.121 2 0 "[ . 1 . 2]" 3
564 1 97 LEU O 1 103 CYS H 1.900 . 2.300 2.253 2.147 2.322 0.022 10 0 "[ . 1 . 2]" 3
565 1 97 LEU O 1 103 CYS N 2.800 2.200 3.200 3.219 3.116 3.292 0.092 10 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 5
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 6 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 45 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 55 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 57 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 85 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 103 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 114 CYS 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 6 CYS SG 1 55 CYS SG 2.020 . 2.120 2.022 2.018 2.029 . 0 0 "[ . 1 . 2]" 4
2 1 20 CYS SG 1 44 CYS SG 2.020 . 2.120 2.028 2.023 2.033 . 0 0 "[ . 1 . 2]" 4
3 1 29 CYS SG 1 85 CYS SG 2.020 . 2.120 2.015 2.011 2.019 . 0 0 "[ . 1 . 2]" 4
4 1 45 CYS SG 1 103 CYS SG 2.020 . 2.120 2.025 2.021 2.028 . 0 0 "[ . 1 . 2]" 4
5 1 57 CYS SG 1 114 CYS SG 2.020 . 2.120 2.021 2.014 2.024 . 0 0 "[ . 1 . 2]" 4
stop_
save_
save_distance_constraint_statistics_5
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 5
_Distance_constraint_stats_list.Constraint_count 57
_Distance_constraint_stats_list.Viol_count 638
_Distance_constraint_stats_list.Viol_total 728.685
_Distance_constraint_stats_list.Viol_max 0.238
_Distance_constraint_stats_list.Viol_rms 0.0472
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0320
_Distance_constraint_stats_list.Viol_average_violations_only 0.0571
_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 18 ASP 4.371 0.231 18 0 "[ . 1 . 2]"
1 19 SER 0.015 0.011 10 0 "[ . 1 . 2]"
1 20 CYS 1.224 0.070 18 0 "[ . 1 . 2]"
1 21 ARG 5.325 0.238 17 0 "[ . 1 . 2]"
1 22 TRP 6.260 0.231 18 0 "[ . 1 . 2]"
1 23 TYR 0.886 0.087 5 0 "[ . 1 . 2]"
1 24 VAL 1.224 0.070 18 0 "[ . 1 . 2]"
1 25 SER 6.397 0.238 17 0 "[ . 1 . 2]"
1 26 THR 1.890 0.125 10 0 "[ . 1 . 2]"
1 27 ARG 0.870 0.087 5 0 "[ . 1 . 2]"
1 28 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 CYS 1.072 0.066 2 0 "[ . 1 . 2]"
1 37 THR 0.455 0.105 4 0 "[ . 1 . 2]"
1 38 GLN 0.779 0.069 2 0 "[ . 1 . 2]"
1 39 GLU 1.152 0.102 16 0 "[ . 1 . 2]"
1 40 MET 1.816 0.124 18 0 "[ . 1 . 2]"
1 41 LYS 1.867 0.106 3 0 "[ . 1 . 2]"
1 42 ALA 1.832 0.077 1 0 "[ . 1 . 2]"
1 43 ARG 2.503 0.102 16 0 "[ . 1 . 2]"
1 44 CYS 1.907 0.124 18 0 "[ . 1 . 2]"
1 45 CYS 2.474 0.115 1 0 "[ . 1 . 2]"
1 46 ARG 2.254 0.116 10 0 "[ . 1 . 2]"
1 47 GLN 2.914 0.177 5 0 "[ . 1 . 2]"
1 48 LEU 0.091 0.046 3 0 "[ . 1 . 2]"
1 49 GLU 1.063 0.115 1 0 "[ . 1 . 2]"
1 50 ALA 1.201 0.116 10 0 "[ . 1 . 2]"
1 51 ILE 1.563 0.177 5 0 "[ . 1 . 2]"
1 59 ALA 1.585 0.098 11 0 "[ . 1 . 2]"
1 60 VAL 2.315 0.181 1 0 "[ . 1 . 2]"
1 61 ARG 0.036 0.019 2 0 "[ . 1 . 2]"
1 62 ILE 0.629 0.080 9 0 "[ . 1 . 2]"
1 63 LEU 1.585 0.098 11 0 "[ . 1 . 2]"
1 64 MET 2.315 0.181 1 0 "[ . 1 . 2]"
1 65 ASP 0.036 0.019 2 0 "[ . 1 . 2]"
1 66 GLY 0.629 0.080 9 0 "[ . 1 . 2]"
1 67 VAL 1.232 0.088 3 0 "[ . 1 . 2]"
1 69 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 73 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 75 GLU 1.232 0.088 3 0 "[ . 1 . 2]"
1 87 ARG 0.008 0.004 16 0 "[ . 1 . 2]"
1 88 GLN 1.622 0.114 4 0 "[ . 1 . 2]"
1 89 VAL 2.130 0.157 18 0 "[ . 1 . 2]"
1 90 GLN 0.176 0.032 12 0 "[ . 1 . 2]"
1 91 ARG 0.008 0.004 16 0 "[ . 1 . 2]"
1 92 ALA 1.622 0.114 4 0 "[ . 1 . 2]"
1 93 PHE 2.130 0.157 18 0 "[ . 1 . 2]"
1 94 ALA 0.176 0.032 12 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 18 ASP O 1 22 TRP H 1.900 . 2.200 2.225 2.167 2.281 0.081 18 0 "[ . 1 . 2]" 5
2 1 19 SER O 1 23 TYR H 1.900 . 2.200 2.148 2.018 2.211 0.011 10 0 "[ . 1 . 2]" 5
3 1 20 CYS O 1 24 VAL H 1.900 . 2.200 2.226 2.170 2.256 0.056 15 0 "[ . 1 . 2]" 5
4 1 21 ARG O 1 25 SER H 1.900 . 2.200 2.263 2.227 2.322 0.122 17 0 "[ . 1 . 2]" 5
5 1 22 TRP O 1 26 THR H 1.900 . 2.200 2.178 2.085 2.227 0.027 12 0 "[ . 1 . 2]" 5
6 1 23 TYR O 1 27 ARG H 1.900 . 2.200 2.091 2.023 2.126 . 0 0 "[ . 1 . 2]" 5
7 1 24 VAL O 1 28 THR H 1.900 . 2.200 2.104 2.032 2.169 . 0 0 "[ . 1 . 2]" 5
8 1 25 SER O 1 29 CYS H 1.900 . 2.200 2.223 2.203 2.234 0.034 5 0 "[ . 1 . 2]" 5
9 1 18 ASP O 1 22 TRP N 2.800 2.200 3.000 3.190 3.138 3.231 0.231 18 0 "[ . 1 . 2]" 5
10 1 19 SER O 1 23 TYR N 2.800 2.200 3.000 2.919 2.780 2.991 . 0 0 "[ . 1 . 2]" 5
11 1 20 CYS O 1 24 VAL N 2.800 2.200 3.000 3.033 3.008 3.070 0.070 18 0 "[ . 1 . 2]" 5
12 1 21 ARG O 1 25 SER N 2.800 2.200 3.000 3.204 3.171 3.238 0.238 17 0 "[ . 1 . 2]" 5
13 1 22 TRP O 1 26 THR N 2.800 2.200 3.000 3.087 3.029 3.125 0.125 10 0 "[ . 1 . 2]" 5
14 1 23 TYR O 1 27 ARG N 2.800 2.200 3.000 3.040 2.942 3.087 0.087 5 0 "[ . 1 . 2]" 5
15 1 24 VAL O 1 28 THR N 2.800 2.200 3.000 2.937 2.861 2.994 . 0 0 "[ . 1 . 2]" 5
16 1 25 SER O 1 29 CYS N 2.800 2.200 3.000 3.029 2.980 3.066 0.066 2 0 "[ . 1 . 2]" 5
17 1 37 THR O 1 41 LYS H 1.900 . 2.200 2.062 2.018 2.140 . 0 0 "[ . 1 . 2]" 5
18 1 38 GLN O 1 42 ALA H 1.900 . 2.200 2.191 2.097 2.227 0.027 12 0 "[ . 1 . 2]" 5
19 1 39 GLU O 1 43 ARG H 1.900 . 2.200 2.181 2.094 2.233 0.033 17 0 "[ . 1 . 2]" 5
20 1 40 MET O 1 44 CYS H 1.900 . 2.200 2.165 2.097 2.198 . 0 0 "[ . 1 . 2]" 5
21 1 41 LYS O 1 45 CYS H 1.900 . 2.200 2.185 2.102 2.237 0.037 1 0 "[ . 1 . 2]" 5
22 1 42 ALA O 1 46 ARG H 1.900 . 2.200 2.201 2.133 2.233 0.033 16 0 "[ . 1 . 2]" 5
23 1 43 ARG O 1 47 GLN H 1.900 . 2.200 2.190 2.134 2.232 0.032 3 0 "[ . 1 . 2]" 5
24 1 44 CYS O 1 48 LEU H 1.900 . 2.200 2.098 2.029 2.192 . 0 0 "[ . 1 . 2]" 5
25 1 45 CYS O 1 49 GLU H 1.900 . 2.200 2.157 2.067 2.224 0.024 3 0 "[ . 1 . 2]" 5
26 1 46 ARG O 1 50 ALA H 1.900 . 2.200 2.162 2.075 2.271 0.071 11 0 "[ . 1 . 2]" 5
27 1 47 GLN O 1 51 ILE H 1.900 . 2.200 2.187 2.093 2.230 0.030 10 0 "[ . 1 . 2]" 5
28 1 37 THR O 1 41 LYS N 2.800 2.200 3.000 3.014 2.937 3.105 0.105 4 0 "[ . 1 . 2]" 5
29 1 38 GLN O 1 42 ALA N 2.800 2.200 3.000 3.025 2.971 3.069 0.069 2 0 "[ . 1 . 2]" 5
30 1 39 GLU O 1 43 ARG N 2.800 2.200 3.000 3.053 2.998 3.102 0.102 16 0 "[ . 1 . 2]" 5
31 1 40 MET O 1 44 CYS N 2.800 2.200 3.000 3.091 3.047 3.124 0.124 18 0 "[ . 1 . 2]" 5
32 1 41 LYS O 1 45 CYS N 2.800 2.200 3.000 3.064 3.008 3.106 0.106 3 0 "[ . 1 . 2]" 5
33 1 42 ALA O 1 46 ARG N 2.800 2.200 3.000 3.041 2.978 3.077 0.077 1 0 "[ . 1 . 2]" 5
34 1 43 ARG O 1 47 GLN N 2.800 2.200 3.000 3.062 3.005 3.082 0.082 19 0 "[ . 1 . 2]" 5
35 1 44 CYS O 1 48 LEU N 2.800 2.200 3.000 2.938 2.796 3.046 0.046 3 0 "[ . 1 . 2]" 5
36 1 45 CYS O 1 49 GLU N 2.800 2.200 3.000 3.049 2.973 3.115 0.115 1 0 "[ . 1 . 2]" 5
37 1 46 ARG O 1 50 ALA N 2.800 2.200 3.000 3.049 2.967 3.116 0.116 10 0 "[ . 1 . 2]" 5
38 1 47 GLN O 1 51 ILE N 2.800 2.200 3.000 3.066 2.976 3.177 0.177 5 0 "[ . 1 . 2]" 5
39 1 59 ALA O 1 63 LEU H 1.900 . 2.200 2.238 2.205 2.285 0.085 3 0 "[ . 1 . 2]" 5
40 1 60 VAL O 1 64 MET H 1.900 . 2.200 2.158 2.051 2.284 0.084 1 0 "[ . 1 . 2]" 5
41 1 61 ARG O 1 65 ASP H 1.900 . 2.200 2.064 1.913 2.170 . 0 0 "[ . 1 . 2]" 5
42 1 62 ILE O 1 66 GLY H . 2.200 2.200 2.169 2.120 2.203 0.080 9 0 "[ . 1 . 2]" 5
43 1 59 ALA O 1 63 LEU N 2.800 2.200 3.000 3.040 2.987 3.098 0.098 11 0 "[ . 1 . 2]" 5
44 1 60 VAL O 1 64 MET N 2.800 2.200 3.000 3.108 3.020 3.181 0.181 1 0 "[ . 1 . 2]" 5
45 1 61 ARG O 1 65 ASP N 2.800 2.200 3.000 2.905 2.736 3.019 0.019 2 0 "[ . 1 . 2]" 5
46 1 87 ARG O 1 91 ARG H 1.900 . 2.200 2.143 2.049 2.204 0.004 16 0 "[ . 1 . 2]" 5
47 1 88 GLN O 1 92 ALA H 1.900 . 2.200 2.230 2.186 2.267 0.067 18 0 "[ . 1 . 2]" 5
48 1 89 VAL O 1 93 PHE H 1.900 . 2.200 2.134 2.082 2.184 . 0 0 "[ . 1 . 2]" 5
49 1 90 GLN O 1 94 ALA H 1.900 . 2.200 2.181 2.101 2.232 0.032 12 0 "[ . 1 . 2]" 5
50 1 87 ARG O 1 91 ARG N 2.800 2.200 3.000 2.893 2.796 2.977 . 0 0 "[ . 1 . 2]" 5
51 1 88 GLN O 1 92 ALA N 2.800 2.200 3.000 3.050 3.013 3.114 0.114 4 0 "[ . 1 . 2]" 5
52 1 89 VAL O 1 93 PHE N 2.800 2.200 3.000 3.107 3.052 3.157 0.157 18 0 "[ . 1 . 2]" 5
53 1 90 GLN O 1 94 ALA N 2.800 2.200 3.000 2.909 2.812 3.012 0.012 8 0 "[ . 1 . 2]" 5
54 1 69 THR H 1 73 GLN O 1.900 . 2.200 2.076 2.003 2.129 . 0 0 "[ . 1 . 2]" 5
55 1 67 VAL O 1 75 GLU H 1.900 . 2.200 2.123 2.062 2.150 . 0 0 "[ . 1 . 2]" 5
56 1 69 THR N 1 73 GLN O 2.800 2.200 3.000 2.881 2.776 2.948 . 0 0 "[ . 1 . 2]" 5
57 1 67 VAL O 1 75 GLU N 2.800 2.200 3.000 3.062 3.002 3.088 0.088 3 0 "[ . 1 . 2]" 5
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