NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
645398 |
6lek   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6lek
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 451
_Distance_constraint_stats_list.Viol_count 937
_Distance_constraint_stats_list.Viol_total 3552.267
_Distance_constraint_stats_list.Viol_max 1.869
_Distance_constraint_stats_list.Viol_rms 0.2143
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0788
_Distance_constraint_stats_list.Viol_average_violations_only 0.3791
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 MET 3.854 0.824 7 2 "[- . + 1]"
1 3 HIS 0.002 0.002 6 0 "[ . 1]"
1 4 GLU 0.002 0.002 6 0 "[ . 1]"
1 5 GLU 0.000 0.000 . 0 "[ . 1]"
1 6 ASP 0.000 0.000 . 0 "[ . 1]"
1 7 GLY 0.000 0.000 . 0 "[ . 1]"
1 8 VAL 0.000 0.000 . 0 "[ . 1]"
1 9 CYS 0.000 0.000 . 0 "[ . 1]"
1 10 ASN 6.575 0.603 5 1 "[ + 1]"
1 11 SER 3.137 0.937 5 1 "[ + 1]"
1 12 ASN 0.231 0.121 7 0 "[ . 1]"
1 13 ALA 0.694 0.373 5 0 "[ . 1]"
1 14 PRO 0.000 0.000 . 0 "[ . 1]"
1 16 TYR 2.188 0.937 5 1 "[ + 1]"
1 17 HIS 29.527 1.300 2 10 [*+*****-**]
1 18 CYS 14.452 1.733 6 8 "[* *-*+** *]"
1 19 ASP 0.000 0.000 . 0 "[ . 1]"
1 20 ALA 16.486 1.229 10 8 "[-* ** ***+]"
1 21 ASN 15.118 1.207 5 8 "[** *+* -**]"
1 22 GLY 3.156 1.831 2 2 "[ + . - 1]"
1 23 GLU 0.000 0.000 . 0 "[ . 1]"
1 24 ASN 5.156 0.825 2 4 "[ + *.* - 1]"
1 25 CYS 0.000 0.000 . 0 "[ . 1]"
1 26 SER 0.000 0.000 . 0 "[ . 1]"
1 27 CYS 0.000 0.000 . 0 "[ . 1]"
1 28 ASN 5.909 0.818 4 3 "[* +. -1]"
1 29 CYS 14.421 1.300 2 7 "[*+*** * -1]"
1 30 GLU 14.567 1.733 6 10 [***-*+****]
1 31 LEU 15.281 0.931 10 7 "[* *** - *+]"
1 32 PHE 0.000 0.000 . 0 "[ . 1]"
1 33 ASP 0.000 0.000 . 0 "[ . 1]"
1 38 LYS 2.667 0.551 1 1 "[+ . 1]"
1 40 ASP 2.667 0.551 1 1 "[+ . 1]"
1 41 GLY 0.000 0.000 . 0 "[ . 1]"
1 42 SER 0.000 0.000 . 0 "[ . 1]"
1 43 TYR 4.181 1.427 2 3 "[-+ . * 1]"
1 44 ALA 0.000 0.000 . 0 "[ . 1]"
1 45 HIS 3.049 0.663 6 4 "[ - *+ *1]"
1 46 PRO 6.949 1.831 2 6 "[ +* ** -*1]"
1 47 CYS 4.146 1.207 5 4 "[ * + -*]"
1 49 ARG 12.806 1.205 9 9 "[***-*** +*]"
1 50 CYS 6.071 1.597 5 4 "[* + - *1]"
1 52 ALA 5.897 0.666 5 3 "[ +- *1]"
1 53 ASN 10.442 0.851 1 4 "[+ * .* * 1]"
1 54 ASN 12.510 0.825 2 7 "[ +***- **1]"
1 55 ILE 5.303 0.887 1 6 "[+ * *-* *]"
1 56 CYS 0.479 0.397 8 0 "[ . 1]"
1 57 LYS 4.824 0.887 1 6 "[+ * *-* *]"
1 58 CYS 0.000 0.000 . 0 "[ . 1]"
1 59 SER 0.674 0.240 6 0 "[ . 1]"
1 60 CYS 4.181 1.427 2 3 "[-+ . * 1]"
1 61 THR 0.674 0.240 6 0 "[ . 1]"
1 63 ILE 15.905 0.825 8 5 "[* * *+*1]"
1 64 PRO 0.000 0.000 . 0 "[ . 1]"
1 65 CYS 10.888 1.869 8 4 "[ ** . +-1]"
1 66 ASN 25.528 1.435 8 8 "[** ***+**]"
1 67 GLU 2.218 0.704 6 3 "[ *+ -1]"
1 68 ASP 1.594 0.579 10 1 "[ . +]"
1 69 HIS 18.087 1.869 8 6 "[ ** ** +-1]"
1 71 CYS 1.434 0.567 1 1 "[+ . 1]"
1 72 HIS 1.434 0.567 1 1 "[+ . 1]"
1 73 HIS 6.071 1.597 5 4 "[* + - *1]"
1 74 CYS 16.951 1.205 9 9 "[***-*** +*]"
1 75 HIS 25.914 1.579 8 10 [******-+**]
1 76 GLU 4.578 0.860 10 4 "[* * .- +]"
1 77 GLU 2.620 0.498 5 0 "[ . 1]"
1 81 ASP 3.948 0.536 7 2 "[ - . + 1]"
1 82 THR 0.027 0.013 9 0 "[ . 1]"
1 83 HIS 23.130 1.045 7 10 [*-****+***]
1 84 CYS 0.000 0.000 . 0 "[ . 1]"
1 85 HIS 17.267 1.045 7 10 [**-***+***]
1 86 CYS 10.073 1.045 7 10 [***-**+***]
1 87 SER 0.000 0.000 . 0 "[ . 1]"
1 88 CYS 3.561 0.416 9 0 "[ . 1]"
1 89 GLU 1.065 0.352 10 0 "[ . 1]"
1 90 HIS 3.561 0.416 9 0 "[ . 1]"
1 91 SER 8.632 0.920 10 10 [******-**+]
1 92 HIS 0.000 0.000 . 0 "[ . 1]"
1 93 ASP 9.697 0.920 10 10 [******-**+]
1 94 HIS 0.000 0.000 . 0 "[ . 1]"
1 95 HIS 0.000 0.000 . 0 "[ . 1]"
1 96 ASP 1.407 0.432 7 0 "[ . 1]"
1 98 ASP 1.407 0.432 7 0 "[ . 1]"
1 99 THR 8.909 1.486 10 8 "[ *-**** *+]"
1 100 HIS 12.864 1.071 7 5 "[ * * +-*1]"
1 101 GLY 12.757 1.168 9 7 "[ *- ** *+*]"
1 102 GLU 2.576 0.415 1 0 "[ . 1]"
1 104 THR 0.000 0.000 . 0 "[ . 1]"
1 105 LYS 7.657 0.905 10 7 "[* -*** *+]"
1 110 TRP 17.430 1.486 10 9 "[****-** *+]"
1 111 ARG 11.457 1.014 1 8 "[+* *-** **]"
1 112 CYS 19.070 1.822 10 8 "[****.**- +]"
1 113 GLU 0.000 0.000 . 0 "[ . 1]"
1 115 ASN 0.000 0.000 . 0 "[ . 1]"
1 116 ALA 0.000 0.000 . 0 "[ . 1]"
1 117 ASP 0.000 0.000 . 0 "[ . 1]"
1 118 LEU 0.000 0.000 . 0 "[ . 1]"
1 119 LYS 0.000 0.000 . 0 "[ . 1]"
1 120 HIS 0.000 0.000 . 0 "[ . 1]"
1 121 ASP 0.000 0.000 . 0 "[ . 1]"
1 122 VAL 0.000 0.000 . 0 "[ . 1]"
1 123 CYS 8.420 0.831 10 2 "[ . - +]"
1 124 GLY 1.938 0.445 6 0 "[ . 1]"
1 125 CYS 11.546 0.922 7 7 "[** *.*+- *]"
1 126 GLU 11.202 1.822 10 8 "[****.-** +]"
1 127 CYS 2.105 0.571 10 1 "[ . +]"
1 128 SER 2.299 0.663 9 2 "[ - +1]"
1 129 LYS 1.339 0.682 5 1 "[ + 1]"
1 134 ASP 0.055 0.046 1 0 "[ . 1]"
1 135 GLU 2.001 0.544 10 1 "[ . +]"
1 136 HIS 1.167 0.544 10 1 "[ . +]"
1 140 ARG 1.084 0.415 6 0 "[ . 1]"
1 141 LYS 1.084 0.415 6 0 "[ . 1]"
1 145 VAL 0.000 0.000 . 0 "[ . 1]"
1 146 VAL 0.000 0.000 . 0 "[ . 1]"
1 147 SER 3.001 0.605 7 1 "[ . + 1]"
1 148 CYS 0.000 0.000 . 0 "[ . 1]"
1 149 ASP 11.466 1.398 3 7 "[**+ .** *-]"
1 150 CYS 2.431 0.659 6 3 "[* .+ -]"
1 151 LYS 3.794 1.043 4 3 "[ -+.* 1]"
1 152 THR 24.078 1.168 9 8 "[ ****** +-]"
1 153 ILE 3.690 0.770 2 3 "[ + * - 1]"
1 154 THR 2.227 0.782 5 1 "[ + 1]"
1 155 CYS 3.346 0.770 2 3 "[ + * - 1]"
1 156 ASN 2.227 0.782 5 1 "[ + 1]"
1 158 ASP 0.000 0.000 . 0 "[ . 1]"
1 159 HIS 2.032 0.485 7 0 "[ . 1]"
1 161 CYS 3.522 0.485 7 0 "[ . 1]"
1 162 TYR 9.788 0.905 10 7 "[* -*** *+]"
1 163 HIS 3.638 0.488 10 0 "[ . 1]"
1 164 SER 0.016 0.016 4 0 "[ . 1]"
1 165 TYR 0.000 0.000 . 0 "[ . 1]"
1 166 GLU 5.022 0.717 3 2 "[ +-. 1]"
1 167 GLU 0.000 0.000 . 0 "[ . 1]"
1 168 ASP 17.177 1.071 7 8 "[ ***.*+**-]"
1 169 GLY 0.000 0.000 . 0 "[ . 1]"
1 170 VAL 6.034 1.398 3 5 "[-*+ .* *1]"
1 172 LYS 0.789 0.188 4 0 "[ . 1]"
1 173 SER 0.000 0.000 . 0 "[ . 1]"
1 174 ASP 1.292 0.188 4 0 "[ . 1]"
1 175 CYS 0.083 0.046 10 0 "[ . 1]"
1 176 ASP 0.173 0.095 2 0 "[ . 1]"
1 177 CYS 0.000 0.000 . 0 "[ . 1]"
1 178 GLU 0.000 0.000 . 0 "[ . 1]"
1 179 HIS 0.881 0.130 6 0 "[ . 1]"
1 180 SER 0.123 0.119 5 0 "[ . 1]"
1 183 PRO 0.460 0.125 5 0 "[ . 1]"
1 184 SER 1.002 0.366 6 0 "[ . 1]"
1 185 GLU 0.640 0.207 10 0 "[ . 1]"
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 1 173 SER H 1 174 ASP H . . 5.500 2.816 2.169 3.823 . 0 0 "[ . 1]" 1
2 1 116 ALA MB 1 117 ASP H . . 5.500 2.669 1.913 3.431 . 0 0 "[ . 1]" 1
3 1 60 CYS HB2 1 61 THR H . . 5.500 3.137 2.892 3.693 . 0 0 "[ . 1]" 1
4 1 60 CYS HB3 1 61 THR H . . 5.500 4.029 3.524 4.358 . 0 0 "[ . 1]" 1
5 1 61 THR H 1 61 THR HG1 . . 5.500 3.165 1.971 4.036 . 0 0 "[ . 1]" 1
6 1 118 LEU HB2 1 119 LYS H . . 5.500 3.198 2.096 3.843 . 0 0 "[ . 1]" 1
7 1 118 LEU MD1 1 119 LYS H . . 5.500 3.690 2.656 4.306 . 0 0 "[ . 1]" 1
8 1 44 ALA MB 1 45 HIS H . . 5.500 3.022 1.872 3.647 . 0 0 "[ . 1]" 1
9 1 118 LEU MD2 1 119 LYS H . . 5.500 3.360 1.999 4.701 . 0 0 "[ . 1]" 1
10 1 45 HIS H 1 45 HIS HD2 . . 5.500 4.373 1.950 5.645 0.145 3 0 "[ . 1]" 1
11 1 135 GLU H 1 136 HIS HE1 . . 5.500 4.840 3.596 6.044 0.544 10 1 "[ . +]" 1
12 1 134 ASP HB2 1 135 GLU H . . 5.500 2.290 1.894 3.387 . 0 0 "[ . 1]" 1
13 1 134 ASP HB3 1 135 GLU H . . 5.500 2.395 1.875 3.341 . 0 0 "[ . 1]" 1
14 1 75 HIS HE1 1 77 GLU H . . 5.500 5.443 4.157 5.797 0.297 4 0 "[ . 1]" 1
15 1 67 GLU H 1 69 HIS HE1 . . 5.500 4.262 3.186 5.710 0.210 6 0 "[ . 1]" 1
16 1 66 ASN HD22 1 67 GLU H . . 5.500 4.848 3.530 6.204 0.704 6 3 "[ *+ -1]" 1
17 1 65 CYS HG 1 67 GLU H . . 5.500 2.927 1.873 5.235 . 0 0 "[ . 1]" 1
18 1 100 HIS H 1 100 HIS HD1 . . 5.500 4.951 4.548 5.480 . 0 0 "[ . 1]" 1
19 1 100 HIS HD1 1 123 CYS HB2 . . 5.500 3.594 2.199 5.729 0.229 9 0 "[ . 1]" 1
20 1 10 ASN H 1 17 HIS H . . 5.500 5.765 5.463 6.103 0.603 5 1 "[ + 1]" 1
21 1 112 CYS HG 1 125 CYS H . . 5.500 5.161 3.125 6.051 0.551 1 1 "[+ . 1]" 1
22 1 43 TYR H 1 44 ALA H . . 5.500 4.516 4.374 4.580 . 0 0 "[ . 1]" 1
23 1 161 CYS H 1 163 HIS HD1 . . 5.500 5.431 4.295 5.843 0.343 4 0 "[ . 1]" 1
24 1 55 ILE H 1 57 LYS H . . 5.500 5.968 5.418 6.387 0.887 1 6 "[+ * *-* *]" 1
25 1 10 ASN HD22 1 17 HIS H . . 5.500 4.419 2.668 5.713 0.213 6 0 "[ . 1]" 1
26 1 1 MET H1 1 17 HIS H . . 5.500 3.862 1.881 5.807 0.307 9 0 "[ . 1]" 1
27 1 17 HIS H 1 31 LEU HB2 . . 5.500 4.315 1.987 6.080 0.580 3 1 "[ + . 1]" 1
28 1 16 TYR HB3 1 17 HIS H . . 5.500 3.474 2.479 4.272 . 0 0 "[ . 1]" 1
29 1 17 HIS H 1 17 HIS HD2 . . 5.500 4.519 2.970 5.276 . 0 0 "[ . 1]" 1
30 1 17 HIS H 1 29 CYS HA . . 5.500 4.489 1.948 6.800 1.300 2 1 "[ + . 1]" 1
31 1 17 HIS H 1 31 LEU HB3 . . 5.500 4.776 2.928 6.103 0.603 3 1 "[ + . 1]" 1
32 1 152 THR HG1 1 168 ASP H . . 5.500 5.824 4.709 6.394 0.894 3 3 "[ +*. -1]" 1
33 1 152 THR MG 1 168 ASP H . . 5.500 5.025 3.117 6.036 0.536 10 1 "[ . +]" 1
34 1 152 THR H 1 168 ASP H . . 5.500 5.151 4.503 5.722 0.222 3 0 "[ . 1]" 1
35 1 166 GLU HB2 1 168 ASP H . . 5.500 5.518 4.291 6.217 0.717 3 1 "[ + . 1]" 1
36 1 100 HIS HD2 1 168 ASP H . . 5.500 3.262 2.103 5.866 0.366 4 0 "[ . 1]" 1
37 1 166 GLU HB3 1 168 ASP H . . 5.500 4.543 3.693 5.919 0.419 4 0 "[ . 1]" 1
38 1 167 GLU HB2 1 168 ASP H . . 5.500 4.229 3.947 4.561 . 0 0 "[ . 1]" 1
39 1 167 GLU HB3 1 168 ASP H . . 5.500 4.282 3.762 4.543 . 0 0 "[ . 1]" 1
40 1 20 ALA MB 1 21 ASN HD21 . . 5.500 3.400 2.109 3.940 . 0 0 "[ . 1]" 1
41 1 17 HIS HE1 1 21 ASN HD21 . . 5.500 4.739 3.840 5.367 . 0 0 "[ . 1]" 1
42 1 20 ALA HA 1 21 ASN HD21 . . 5.500 4.518 3.959 5.100 . 0 0 "[ . 1]" 1
43 1 17 HIS HD1 1 21 ASN HD21 . . 5.500 4.120 3.312 5.044 . 0 0 "[ . 1]" 1
44 1 112 CYS H 1 112 CYS HG . . 5.500 4.145 2.958 4.922 . 0 0 "[ . 1]" 1
45 1 82 THR H 1 85 HIS H . . 5.500 4.683 4.558 4.834 . 0 0 "[ . 1]" 1
46 1 68 ASP H 1 69 HIS H . . 5.500 3.673 3.112 3.931 . 0 0 "[ . 1]" 1
47 1 17 HIS HD1 1 18 CYS H . . 5.500 1.927 1.591 2.649 . 0 0 "[ . 1]" 1
48 1 68 ASP H 1 69 HIS HD1 . . 5.500 3.594 2.900 4.346 . 0 0 "[ . 1]" 1
49 1 12 ASN H 1 13 ALA H . . 5.500 2.482 1.748 3.976 . 0 0 "[ . 1]" 1
50 1 10 ASN H 1 13 ALA H . . 5.500 5.212 4.119 5.873 0.373 5 0 "[ . 1]" 1
51 1 11 SER H 1 13 ALA H . . 5.500 4.035 3.180 4.943 . 0 0 "[ . 1]" 1
52 1 17 HIS H 1 30 GLU H . . 5.500 3.804 1.988 6.097 0.597 2 1 "[ + . 1]" 1
53 1 18 CYS H 1 30 GLU H . . 5.500 5.653 3.652 6.565 1.065 3 5 "[* +-* * 1]" 1
54 1 17 HIS HB2 1 30 GLU H . . 5.500 3.840 2.868 5.258 . 0 0 "[ . 1]" 1
55 1 29 CYS HB3 1 30 GLU H . . 5.500 3.416 2.166 4.563 . 0 0 "[ . 1]" 1
56 1 29 CYS HB2 1 30 GLU H . . 5.500 3.243 2.148 4.463 . 0 0 "[ . 1]" 1
57 1 17 HIS HB3 1 30 GLU H . . 5.500 3.873 2.717 4.946 . 0 0 "[ . 1]" 1
58 1 22 GLY H 1 23 GLU H . . 5.500 2.806 2.659 2.926 . 0 0 "[ . 1]" 1
59 1 17 HIS HD1 1 21 ASN H . . 5.500 5.135 4.054 6.396 0.896 4 3 "[- +. * 1]" 1
60 1 10 ASN H 1 16 TYR H . . 5.500 4.487 2.305 5.652 0.152 4 0 "[ . 1]" 1
61 1 10 ASN H 1 11 SER HB2 . . 5.500 5.177 4.189 5.503 0.003 10 0 "[ . 1]" 1
62 1 10 ASN H 1 11 SER HB3 . . 5.500 5.161 4.460 5.528 0.028 4 0 "[ . 1]" 1
63 1 85 HIS HD1 1 86 CYS H . . 5.500 3.403 2.285 4.522 . 0 0 "[ . 1]" 1
64 1 53 ASN HD21 1 54 ASN H . . 5.500 4.473 3.232 5.238 . 0 0 "[ . 1]" 1
65 1 53 ASN HD22 1 54 ASN H . . 5.500 5.653 4.675 6.209 0.709 6 2 "[ - .+ 1]" 1
66 1 53 ASN H 1 53 ASN HD21 . . 5.500 3.581 1.478 4.958 . 0 0 "[ . 1]" 1
67 1 53 ASN H 1 53 ASN HD22 . . 5.500 4.692 2.999 5.879 0.379 10 0 "[ . 1]" 1
68 1 117 ASP H 1 118 LEU H . . 5.500 4.373 4.221 4.508 . 0 0 "[ . 1]" 1
69 1 118 LEU H 1 118 LEU MD1 . . 5.500 3.903 2.862 4.724 . 0 0 "[ . 1]" 1
70 1 117 ASP HB3 1 118 LEU H . . 5.500 3.574 2.311 4.476 . 0 0 "[ . 1]" 1
71 1 118 LEU H 1 118 LEU MD2 . . 5.500 3.961 2.800 4.795 . 0 0 "[ . 1]" 1
72 1 117 ASP HB2 1 118 LEU H . . 5.500 3.916 3.468 4.372 . 0 0 "[ . 1]" 1
73 1 75 HIS HE1 1 76 GLU H . . 5.500 5.958 5.705 6.360 0.860 10 4 "[* * .- +]" 1
74 1 158 ASP H 1 159 HIS H . . 5.500 2.779 2.648 2.971 . 0 0 "[ . 1]" 1
75 1 75 HIS HD1 1 76 GLU H . . 5.500 4.409 3.477 5.393 . 0 0 "[ . 1]" 1
76 1 76 GLU H 1 77 GLU H . . 5.500 4.022 3.375 4.460 . 0 0 "[ . 1]" 1
77 1 38 LYS H 1 40 ASP H . . 5.500 5.536 4.587 6.051 0.551 1 1 "[+ . 1]" 1
78 1 32 PHE H 1 33 ASP H . . 5.500 4.144 3.328 4.479 . 0 0 "[ . 1]" 1
79 1 162 TYR H 1 163 HIS HD1 . . 5.500 5.694 5.307 5.988 0.488 10 0 "[ . 1]" 1
80 1 83 HIS H 1 83 HIS HE1 . . 5.500 4.370 4.324 4.417 . 0 0 "[ . 1]" 1
81 1 151 LYS H 1 153 ILE H . . 5.500 3.544 2.377 5.844 0.344 7 0 "[ . 1]" 1
82 1 120 HIS HB2 1 121 ASP H . . 5.500 3.391 1.941 4.436 . 0 0 "[ . 1]" 1
83 1 19 ASP H 1 20 ALA H . . 5.500 3.919 2.690 4.500 . 0 0 "[ . 1]" 1
84 1 120 HIS HB3 1 121 ASP H . . 5.500 2.751 1.918 4.176 . 0 0 "[ . 1]" 1
85 1 151 LYS H 1 152 THR H . . 5.500 3.599 2.730 4.618 . 0 0 "[ . 1]" 1
86 1 83 HIS H 1 83 HIS HD2 . . 5.500 4.364 4.274 4.425 . 0 0 "[ . 1]" 1
87 1 120 HIS HD2 1 121 ASP H . . 5.500 4.162 2.682 5.496 . 0 0 "[ . 1]" 1
88 1 18 CYS HG 1 19 ASP H . . 5.500 3.173 1.948 5.296 . 0 0 "[ . 1]" 1
89 1 148 CYS HB2 1 149 ASP H . . 5.500 4.389 3.608 4.635 . 0 0 "[ . 1]" 1
90 1 147 SER HG 1 149 ASP H . . 5.500 5.800 5.623 6.105 0.605 7 1 "[ . + 1]" 1
91 1 148 CYS HB3 1 149 ASP H . . 5.500 4.136 3.764 4.514 . 0 0 "[ . 1]" 1
92 1 149 ASP H 1 150 CYS QB . . 5.500 4.991 3.426 6.159 0.659 6 3 "[* .+ -]" 1
93 1 63 ILE HB 1 65 CYS H . . 5.500 5.675 5.036 5.857 0.357 7 0 "[ . 1]" 1
94 1 65 CYS H 1 69 HIS HD1 . . 5.500 6.190 5.595 7.369 1.869 8 4 "[ ** . +-1]" 1
95 1 24 ASN H 1 24 ASN HD22 . . 5.500 5.283 4.222 5.848 0.348 6 0 "[ . 1]" 1
96 1 82 THR HA 1 85 HIS HD1 . . 5.500 3.317 2.349 4.111 . 0 0 "[ . 1]" 1
97 1 65 CYS HG 1 66 ASN H . . 5.500 4.029 3.149 5.086 . 0 0 "[ . 1]" 1
98 1 63 ILE HB 1 66 ASN H . . 5.500 5.681 4.844 6.312 0.812 5 3 "[ + -*1]" 1
99 1 66 ASN H 1 67 GLU H . . 5.500 2.767 2.441 2.959 . 0 0 "[ . 1]" 1
100 1 81 ASP H 1 85 HIS HD1 . . 5.500 4.866 3.355 6.036 0.536 7 2 "[ - . + 1]" 1
101 1 177 CYS H 1 179 HIS HD1 . . 5.500 3.417 2.781 3.945 . 0 0 "[ . 1]" 1
102 1 93 ASP H 1 94 HIS H . . 5.500 2.508 2.421 2.630 . 0 0 "[ . 1]" 1
103 1 94 HIS H 1 95 HIS H . . 5.500 2.373 2.143 2.949 . 0 0 "[ . 1]" 1
104 1 17 HIS H 1 18 CYS H . . 5.500 4.533 4.353 4.649 . 0 0 "[ . 1]" 1
105 1 16 TYR HB2 1 17 HIS H . . 5.500 3.798 2.372 4.606 . 0 0 "[ . 1]" 1
106 1 10 ASN HD21 1 17 HIS H . . 5.500 4.281 3.314 5.173 . 0 0 "[ . 1]" 1
107 1 72 HIS H 1 72 HIS HE1 . . 5.500 4.506 3.855 4.957 . 0 0 "[ . 1]" 1
108 1 49 ARG H 1 74 CYS HG . . 5.500 5.498 3.674 6.330 0.830 7 3 "[ -. + *]" 1
109 1 49 ARG H 1 74 CYS HA . . 5.500 5.881 4.488 6.705 1.205 9 5 "[*-* * +1]" 1
110 1 49 ARG H 1 74 CYS H . . 5.500 5.047 3.824 6.687 1.187 1 1 "[+ . 1]" 1
111 1 71 CYS H 1 72 HIS HD1 . . 5.500 5.376 4.148 6.067 0.567 1 1 "[+ . 1]" 1
112 1 174 ASP H 1 179 HIS HE1 . . 5.500 4.898 3.051 5.573 0.073 2 0 "[ . 1]" 1
113 1 75 HIS HD1 1 112 CYS H . . 5.500 5.457 4.211 6.337 0.837 10 1 "[ . +]" 1
114 1 72 HIS H 1 72 HIS HD1 . . 5.500 2.465 1.710 3.689 . 0 0 "[ . 1]" 1
115 1 75 HIS HD1 1 77 GLU H . . 5.500 5.399 4.319 5.998 0.498 5 0 "[ . 1]" 1
116 1 75 HIS HD1 1 126 GLU H . . 5.500 5.175 4.445 6.130 0.630 6 1 "[ .+ 1]" 1
117 1 159 HIS HD1 1 161 CYS H . . 5.500 5.172 4.314 5.690 0.190 7 0 "[ . 1]" 1
118 1 136 HIS HE1 1 184 SER H . . 5.500 3.995 2.419 5.499 . 0 0 "[ . 1]" 1
119 1 166 GLU H 1 168 ASP H . . 5.500 5.044 4.071 5.926 0.426 10 0 "[ . 1]" 1
120 1 6 ASP H 1 7 GLY H . . 5.500 3.418 1.882 4.578 . 0 0 "[ . 1]" 1
121 1 152 THR MG 1 166 GLU H . . 5.500 3.268 1.864 6.127 0.627 4 1 "[ +. 1]" 1
122 1 165 TYR HB2 1 166 GLU H . . 5.500 3.665 3.298 4.513 . 0 0 "[ . 1]" 1
123 1 165 TYR HB3 1 166 GLU H . . 5.500 3.895 1.944 4.301 . 0 0 "[ . 1]" 1
124 1 17 HIS HD1 1 20 ALA H . . 5.500 6.108 5.481 6.729 1.229 10 6 "[- *. ***+]" 1
125 1 18 CYS HG 1 20 ALA H . . 5.500 5.140 1.962 6.172 0.672 5 3 "[ -+ *]" 1
126 1 136 HIS HD1 1 185 GLU H . . 5.500 4.022 2.382 5.505 0.005 6 0 "[ . 1]" 1
127 1 7 GLY H 1 8 VAL H . . 5.500 3.602 2.046 4.619 . 0 0 "[ . 1]" 1
128 1 146 VAL HB 1 147 SER H . . 5.500 3.307 2.498 4.479 . 0 0 "[ . 1]" 1
129 1 146 VAL MG1 1 147 SER H . . 5.500 3.037 1.838 3.980 . 0 0 "[ . 1]" 1
130 1 146 VAL MG2 1 147 SER H . . 5.500 3.510 1.931 4.272 . 0 0 "[ . 1]" 1
131 1 27 CYS H 1 27 CYS HG . . 5.500 3.173 2.171 5.430 . 0 0 "[ . 1]" 1
132 1 174 ASP H 1 179 HIS HD2 . . 5.500 5.513 5.318 5.630 0.130 6 0 "[ . 1]" 1
133 1 172 LYS HB3 1 174 ASP H . . 5.500 4.317 2.380 5.688 0.188 4 0 "[ . 1]" 1
134 1 1 MET H1 1 28 ASN H . . 5.500 5.225 3.968 6.052 0.552 1 1 "[+ . 1]" 1
135 1 172 LYS HB2 1 174 ASP H . . 5.500 5.118 4.057 5.642 0.142 6 0 "[ . 1]" 1
136 1 17 HIS HB2 1 28 ASN H . . 5.500 4.882 3.492 5.868 0.368 7 0 "[ . 1]" 1
137 1 28 ASN H 1 29 CYS HB3 . . 5.500 4.669 3.415 5.993 0.493 6 0 "[ . 1]" 1
138 1 28 ASN H 1 29 CYS HB2 . . 5.500 4.755 3.456 5.780 0.280 10 0 "[ . 1]" 1
139 1 28 ASN H 1 29 CYS HG . . 5.500 4.925 3.624 6.318 0.818 4 2 "[ +. -1]" 1
140 1 174 ASP H 1 175 CYS H . . 5.500 2.611 1.904 3.065 . 0 0 "[ . 1]" 1
141 1 17 HIS HB3 1 28 ASN H . . 5.500 5.327 4.843 5.811 0.311 1 0 "[ . 1]" 1
142 1 28 ASN H 1 28 ASN HD22 . . 5.500 4.699 3.660 5.900 0.400 7 0 "[ . 1]" 1
143 1 172 LYS H 1 174 ASP H . . 5.500 5.252 4.593 5.641 0.141 5 0 "[ . 1]" 1
144 1 163 HIS HD1 1 164 SER H . . 5.500 4.861 2.691 5.516 0.016 4 0 "[ . 1]" 1
145 1 75 HIS HD1 1 124 GLY H . . 5.500 5.266 4.315 5.837 0.337 7 0 "[ . 1]" 1
146 1 82 THR H 1 83 HIS HD1 . . 5.500 5.488 5.439 5.513 0.013 9 0 "[ . 1]" 1
147 1 9 CYS H 1 10 ASN H . . 5.500 4.397 4.144 4.504 . 0 0 "[ . 1]" 1
148 1 8 VAL HB 1 9 CYS H . . 5.500 3.645 1.979 4.458 . 0 0 "[ . 1]" 1
149 1 42 SER H 1 43 TYR H . . 5.500 4.205 3.408 4.425 . 0 0 "[ . 1]" 1
150 1 42 SER H 1 42 SER HG . . 5.500 3.816 2.207 4.755 . 0 0 "[ . 1]" 1
151 1 119 LYS H 1 120 HIS H . . 5.500 4.432 4.333 4.647 . 0 0 "[ . 1]" 1
152 1 10 ASN H 1 10 ASN HD22 . . 5.500 3.847 2.863 4.964 . 0 0 "[ . 1]" 1
153 1 10 ASN HD22 1 16 TYR H . . 5.500 5.127 2.751 5.641 0.141 5 0 "[ . 1]" 1
154 1 11 SER HB2 1 12 ASN H . . 5.500 3.540 2.002 4.650 . 0 0 "[ . 1]" 1
155 1 11 SER HB3 1 12 ASN H . . 5.500 3.092 1.867 4.445 . 0 0 "[ . 1]" 1
156 1 20 ALA MB 1 127 CYS H . . 5.500 5.637 5.194 6.071 0.571 10 1 "[ . +]" 1
157 1 85 HIS H 1 85 HIS HD2 . . 5.500 5.244 4.980 5.450 . 0 0 "[ . 1]" 1
158 1 85 HIS H 1 85 HIS HE1 . . 5.500 5.012 4.333 5.580 0.080 6 0 "[ . 1]" 1
159 1 179 HIS HD1 1 180 SER H . . 5.500 5.076 4.354 5.619 0.119 5 0 "[ . 1]" 1
160 1 179 HIS HB3 1 180 SER H . . 5.500 3.269 1.823 4.613 . 0 0 "[ . 1]" 1
161 1 179 HIS HB2 1 180 SER H . . 5.500 3.379 2.255 4.515 . 0 0 "[ . 1]" 1
162 1 75 HIS H 1 75 HIS HE1 . . 5.500 6.262 5.587 7.079 1.579 8 6 "[ -*** +*1]" 1
163 1 74 CYS HG 1 75 HIS H . . 5.500 4.898 3.176 5.577 0.077 8 0 "[ . 1]" 1
164 1 74 CYS H 1 75 HIS H . . 5.500 4.409 4.153 4.636 . 0 0 "[ . 1]" 1
165 1 75 HIS H 1 76 GLU H . . 5.500 4.494 4.081 4.651 . 0 0 "[ . 1]" 1
166 1 20 ALA MB 1 75 HIS H . . 5.500 5.511 3.879 6.231 0.731 2 2 "[ + . - 1]" 1
167 1 75 HIS H 1 75 HIS HD1 . . 5.500 4.431 3.336 5.154 . 0 0 "[ . 1]" 1
168 1 9 CYS HB2 1 10 ASN H . . 5.500 2.799 2.096 3.988 . 0 0 "[ . 1]" 1
169 1 179 HIS H 1 179 HIS HD1 . . 5.500 2.653 1.885 3.840 . 0 0 "[ . 1]" 1
170 1 99 THR H 1 110 TRP HE1 . . 5.500 4.410 2.629 6.986 1.486 10 1 "[ . +]" 1
171 1 100 HIS H 1 152 THR H . . 5.500 5.415 4.630 5.856 0.356 5 0 "[ . 1]" 1
172 1 152 THR H 1 152 THR HG1 . . 5.500 1.952 1.675 2.241 . 0 0 "[ . 1]" 1
173 1 152 THR H 1 153 ILE H . . 5.500 2.887 2.525 3.388 . 0 0 "[ . 1]" 1
174 1 82 THR H 1 85 HIS HD1 . . 5.500 4.942 4.809 5.175 . 0 0 "[ . 1]" 1
175 1 94 HIS H 1 94 HIS HD1 . . 5.500 4.323 3.346 5.156 . 0 0 "[ . 1]" 1
176 1 29 CYS H 1 128 SER HG . . 5.500 4.977 2.813 6.143 0.643 5 1 "[ + 1]" 1
177 1 42 SER HG 1 43 TYR H . . 5.500 4.015 2.173 4.976 . 0 0 "[ . 1]" 1
178 1 153 ILE MG 1 155 CYS H . . 5.500 5.616 4.903 6.270 0.770 2 2 "[ + - 1]" 1
179 1 154 THR MG 1 155 CYS H . . 5.500 3.899 3.626 4.268 . 0 0 "[ . 1]" 1
180 1 154 THR HG1 1 155 CYS H . . 4.500 4.019 3.284 4.415 . 0 0 "[ . 1]" 1
181 1 29 CYS H 1 129 LYS H . . 5.500 4.952 2.938 6.182 0.682 5 1 "[ + 1]" 1
182 1 17 HIS HB2 1 29 CYS H . . 5.500 3.847 2.220 5.536 0.036 7 0 "[ . 1]" 1
183 1 146 VAL H 1 147 SER H . . 5.500 4.325 3.434 4.437 . 0 0 "[ . 1]" 1
184 1 66 ASN HD21 1 67 GLU H . . 5.500 4.045 2.762 4.770 . 0 0 "[ . 1]" 1
185 1 24 ASN HD21 1 54 ASN H . . 5.500 5.874 5.457 6.289 0.789 6 4 "[ * *.+ - 1]" 1
186 1 54 ASN H 1 55 ILE H . . 5.500 4.350 4.112 4.569 . 0 0 "[ . 1]" 1
187 1 115 ASN HD22 1 116 ALA H . . 5.500 4.221 2.778 5.469 . 0 0 "[ . 1]" 1
188 1 55 ILE HA 1 57 LYS H . . 5.500 5.106 4.358 5.561 0.061 8 0 "[ . 1]" 1
189 1 75 HIS HD2 1 123 CYS H . . 5.500 4.288 2.068 5.829 0.329 10 0 "[ . 1]" 1
190 1 122 VAL MG1 1 123 CYS H . . 5.500 3.388 2.117 3.934 . 0 0 "[ . 1]" 1
191 1 122 VAL MG2 1 123 CYS H . . 5.500 3.891 3.344 4.212 . 0 0 "[ . 1]" 1
192 1 75 HIS HE1 1 123 CYS H . . 5.500 3.649 1.916 5.733 0.233 3 0 "[ . 1]" 1
193 1 49 ARG HB2 1 50 CYS H . . 5.500 4.224 3.194 4.651 . 0 0 "[ . 1]" 1
194 1 122 VAL HB 1 123 CYS H . . 5.500 3.058 2.504 4.448 . 0 0 "[ . 1]" 1
195 1 50 CYS H 1 73 HIS H . . 5.500 5.820 4.205 7.097 1.597 5 4 "[* + - *1]" 1
196 1 49 ARG H 1 50 CYS H . . 5.500 3.710 2.813 4.461 . 0 0 "[ . 1]" 1
197 1 100 HIS HE1 1 123 CYS H . . 5.500 5.296 4.373 6.034 0.534 8 1 "[ . + 1]" 1
198 1 49 ARG HB3 1 50 CYS H . . 5.500 3.993 3.477 4.570 . 0 0 "[ . 1]" 1
199 1 75 HIS HD1 1 123 CYS H . . 5.500 4.306 1.839 5.732 0.232 8 0 "[ . 1]" 1
200 1 50 CYS H 1 50 CYS HG . . 5.500 3.986 2.083 5.444 . 0 0 "[ . 1]" 1
201 1 176 ASP H 1 179 HIS HE1 . . 5.500 3.949 2.247 5.557 0.057 4 0 "[ . 1]" 1
202 1 175 CYS HB2 1 176 ASP H . . 5.500 3.712 2.253 4.338 . 0 0 "[ . 1]" 1
203 1 176 ASP H 1 179 HIS HD1 . . 5.500 5.290 4.141 5.595 0.095 2 0 "[ . 1]" 1
204 1 175 CYS HB3 1 176 ASP H . . 5.500 3.131 2.194 4.513 . 0 0 "[ . 1]" 1
205 1 52 ALA H 1 54 ASN HD22 . . 5.500 5.574 4.642 6.013 0.513 6 1 "[ .+ 1]" 1
206 1 94 HIS HB2 1 95 HIS H . . 5.500 3.372 2.783 4.054 . 0 0 "[ . 1]" 1
207 1 175 CYS H 1 179 HIS HE1 . . 5.500 3.178 2.096 4.075 . 0 0 "[ . 1]" 1
208 1 175 CYS H 1 179 HIS HD2 . . 5.500 5.243 4.749 5.525 0.025 10 0 "[ . 1]" 1
209 1 174 ASP HB2 1 175 CYS H . . 5.500 3.374 2.459 4.220 . 0 0 "[ . 1]" 1
210 1 175 CYS H 1 179 HIS HD1 . . 5.500 5.077 4.371 5.546 0.046 10 0 "[ . 1]" 1
211 1 40 ASP H 1 41 GLY H . . 5.500 2.394 1.881 4.211 . 0 0 "[ . 1]" 1
212 1 175 CYS H 1 176 ASP H . . 5.500 3.557 1.844 4.638 . 0 0 "[ . 1]" 1
213 1 174 ASP HB3 1 175 CYS H . . 5.500 3.074 2.177 4.277 . 0 0 "[ . 1]" 1
214 1 110 TRP HE1 1 152 THR H . . 5.500 5.036 4.058 5.750 0.250 4 0 "[ . 1]" 1
215 1 110 TRP HE1 1 151 LYS QB . . 5.500 4.549 2.997 5.531 0.031 4 0 "[ . 1]" 1
216 1 110 TRP HE1 1 152 THR MG . . 5.500 4.619 3.506 5.665 0.165 7 0 "[ . 1]" 1
217 1 101 GLY HA2 1 110 TRP HE1 . . 5.500 3.848 3.088 5.096 . 0 0 "[ . 1]" 1
218 1 73 HIS H 1 73 HIS HD1 . . 5.500 4.022 2.610 5.076 . 0 0 "[ . 1]" 1
219 1 58 CYS H 1 58 CYS HG . . 5.500 4.410 2.914 5.498 . 0 0 "[ . 1]" 1
220 1 1 MET H1 1 30 GLU H . . 5.500 4.056 2.261 5.527 0.027 3 0 "[ . 1]" 1
221 1 17 HIS HA 1 30 GLU H . . 5.500 5.015 3.234 6.188 0.688 9 1 "[ . +1]" 1
222 1 30 GLU H 1 128 SER HG . . 5.500 5.005 4.165 6.163 0.663 9 1 "[ . +1]" 1
223 1 118 LEU HB3 1 119 LYS H . . 5.500 2.764 1.987 3.730 . 0 0 "[ . 1]" 1
224 1 118 LEU H 1 119 LYS H . . 5.500 4.449 4.352 4.557 . 0 0 "[ . 1]" 1
225 1 100 HIS HD1 1 102 GLU H . . 5.500 5.715 5.456 5.915 0.415 1 0 "[ . 1]" 1
226 1 102 GLU H 1 110 TRP HE1 . . 5.500 3.611 2.408 5.878 0.378 7 0 "[ . 1]" 1
227 1 123 CYS H 1 124 GLY H . . 5.500 4.324 3.965 4.527 . 0 0 "[ . 1]" 1
228 1 21 ASN H 1 47 CYS H . . 5.500 5.835 4.983 6.707 1.207 5 4 "[ * + -*]" 1
229 1 101 GLY H 1 124 GLY H . . 5.500 3.406 2.330 5.657 0.157 10 0 "[ . 1]" 1
230 1 112 CYS H 1 124 GLY H . . 5.500 3.780 2.574 4.832 . 0 0 "[ . 1]" 1
231 1 100 HIS HD1 1 124 GLY H . . 5.500 2.847 1.992 4.137 . 0 0 "[ . 1]" 1
232 1 10 ASN H 1 11 SER H . . 5.500 2.542 1.877 2.986 . 0 0 "[ . 1]" 1
233 1 11 SER H 1 16 TYR H . . 5.500 5.180 3.931 6.437 0.937 5 1 "[ + 1]" 1
234 1 11 SER H 1 12 ASN H . . 5.500 3.363 2.739 4.340 . 0 0 "[ . 1]" 1
235 1 75 HIS H 1 125 CYS H . . 5.500 4.213 3.803 5.200 . 0 0 "[ . 1]" 1
236 1 29 CYS H 1 30 GLU H . . 5.500 4.216 3.679 4.417 . 0 0 "[ . 1]" 1
237 1 32 PHE H 1 32 PHE HD1 . . 5.500 3.259 2.337 4.464 . 0 0 "[ . 1]" 1
238 1 31 LEU MD1 1 32 PHE H . . 5.500 3.473 1.882 4.721 . 0 0 "[ . 1]" 1
239 1 74 CYS HA 1 125 CYS H . . 5.500 5.762 4.454 6.422 0.922 7 4 "[ -.*+ *]" 1
240 1 31 LEU MD2 1 32 PHE H . . 5.500 2.855 1.916 4.795 . 0 0 "[ . 1]" 1
241 1 17 HIS HB3 1 29 CYS H . . 5.500 3.982 1.976 5.764 0.264 6 0 "[ . 1]" 1
242 1 32 PHE H 1 32 PHE HD2 . . 5.500 3.587 1.913 5.387 . 0 0 "[ . 1]" 1
243 1 112 CYS H 1 125 CYS H . . 5.500 5.280 3.727 6.291 0.791 10 2 "[ . - +]" 1
244 1 89 GLU H 1 90 HIS H . . 5.500 2.582 2.523 2.624 . 0 0 "[ . 1]" 1
245 1 89 GLU H 1 89 GLU HG2 . . 5.500 4.444 4.162 4.596 . 0 0 "[ . 1]" 1
246 1 89 GLU H 1 90 HIS HD1 . . 5.500 3.638 3.417 4.361 . 0 0 "[ . 1]" 1
247 1 120 HIS H 1 120 HIS HD1 . . 5.500 3.957 2.018 4.900 . 0 0 "[ . 1]" 1
248 1 89 GLU H 1 89 GLU HG3 . . 5.500 4.104 3.930 4.481 . 0 0 "[ . 1]" 1
249 1 150 CYS H 1 151 LYS H . . 5.500 4.413 4.310 4.508 . 0 0 "[ . 1]" 1
250 1 101 GLY H 1 123 CYS HB3 . . 5.500 4.418 2.733 6.331 0.831 10 1 "[ . +]" 1
251 1 101 GLY H 1 168 ASP H . . 5.500 5.861 4.457 6.564 1.064 8 4 "[ * .* +-1]" 1
252 1 101 GLY H 1 152 THR HG1 . . 5.500 4.684 2.431 5.927 0.427 5 0 "[ . 1]" 1
253 1 101 GLY H 1 152 THR MG . . 5.500 5.448 3.438 6.668 1.168 9 3 "[ - * +1]" 1
254 1 101 GLY H 1 152 THR H . . 5.500 5.218 4.195 5.776 0.276 5 0 "[ . 1]" 1
255 1 100 HIS HB2 1 101 GLY H . . 5.500 3.838 3.640 4.577 . 0 0 "[ . 1]" 1
256 1 100 HIS HE1 1 101 GLY H . . 5.500 4.132 3.413 5.705 0.205 10 0 "[ . 1]" 1
257 1 101 GLY H 1 110 TRP HD1 . . 5.500 5.028 3.827 5.569 0.069 9 0 "[ . 1]" 1
258 1 100 HIS HB3 1 101 GLY H . . 5.500 2.985 2.338 4.489 . 0 0 "[ . 1]" 1
259 1 101 GLY H 1 123 CYS HB2 . . 5.500 4.535 2.251 6.138 0.638 10 1 "[ . +]" 1
260 1 9 CYS HB3 1 10 ASN H . . 5.500 3.371 2.160 4.067 . 0 0 "[ . 1]" 1
261 1 1 MET H1 1 29 CYS H . . 5.500 4.139 2.056 5.387 . 0 0 "[ . 1]" 1
262 1 1 MET H1 1 1 MET ME . . 5.500 5.081 4.225 5.433 . 0 0 "[ . 1]" 1
263 1 1 MET H1 1 29 CYS HA . . 5.500 3.654 1.895 5.311 . 0 0 "[ . 1]" 1
264 1 124 GLY H 1 126 GLU H . . 5.500 4.182 2.735 5.230 . 0 0 "[ . 1]" 1
265 1 125 CYS H 1 126 GLU H . . 5.500 2.603 2.401 2.956 . 0 0 "[ . 1]" 1
266 1 112 CYS H 1 126 GLU H . . 5.500 6.537 5.742 7.322 1.822 10 8 "[****.-** +]" 1
267 1 10 ASN H 1 10 ASN HD21 . . 5.500 2.515 1.796 4.189 . 0 0 "[ . 1]" 1
268 1 10 ASN HD21 1 16 TYR H . . 5.500 4.124 1.885 4.862 . 0 0 "[ . 1]" 1
269 1 94 HIS HB3 1 95 HIS H . . 5.500 3.009 1.981 3.753 . 0 0 "[ . 1]" 1
270 1 89 GLU HA 1 93 ASP H . . 4.200 4.244 3.838 4.552 0.352 10 0 "[ . 1]" 1
271 1 91 SER H 1 93 ASP H . . 5.500 3.828 3.723 3.894 . 0 0 "[ . 1]" 1
272 1 90 HIS H 1 93 ASP H . . 5.500 4.591 4.417 4.789 . 0 0 "[ . 1]" 1
273 1 91 SER HG 1 93 ASP H . . 5.500 5.456 5.407 5.529 0.029 8 0 "[ . 1]" 1
274 1 95 HIS H 1 95 HIS HD2 . . 5.500 4.975 4.213 5.489 . 0 0 "[ . 1]" 1
275 1 94 HIS HD1 1 95 HIS H . . 5.500 5.047 3.506 5.470 . 0 0 "[ . 1]" 1
276 1 95 HIS H 1 95 HIS HD1 . . 5.500 3.841 2.274 5.136 . 0 0 "[ . 1]" 1
277 1 24 ASN H 1 25 CYS H . . 5.500 2.450 2.187 2.600 . 0 0 "[ . 1]" 1
278 1 98 ASP H 1 99 THR H . . 5.500 3.015 2.397 3.949 . 0 0 "[ . 1]" 1
279 1 98 ASP HB2 1 99 THR H . . 5.500 4.404 4.260 4.659 . 0 0 "[ . 1]" 1
280 1 99 THR H 1 152 THR HG1 . . 5.500 4.909 3.983 5.828 0.328 9 0 "[ . 1]" 1
281 1 145 VAL H 1 146 VAL H . . 5.500 4.288 3.835 4.489 . 0 0 "[ . 1]" 1
282 1 98 ASP HB3 1 99 THR H . . 5.500 4.350 4.193 4.412 . 0 0 "[ . 1]" 1
283 1 5 GLU H 1 6 ASP H . . 5.500 4.503 4.385 4.587 . 0 0 "[ . 1]" 1
284 1 99 THR H 1 152 THR H . . 5.500 6.142 5.800 6.379 0.879 10 8 "[ *-**** *+]" 1
285 1 99 THR H 1 99 THR HG1 . . 5.500 3.146 1.939 4.318 . 0 0 "[ . 1]" 1
286 1 58 CYS HG 1 59 SER H . . 5.500 5.116 4.703 5.488 . 0 0 "[ . 1]" 1
287 1 59 SER H 1 61 THR MG . . 5.500 5.506 5.161 5.740 0.240 6 0 "[ . 1]" 1
288 1 21 ASN H 1 46 PRO HB3 . . 5.500 5.101 4.352 5.985 0.485 2 0 "[ . 1]" 1
289 1 21 ASN H 1 46 PRO HB2 . . 5.500 4.413 3.642 5.234 . 0 0 "[ . 1]" 1
290 1 3 HIS HE1 1 4 GLU H . . 5.500 4.977 3.882 5.495 . 0 0 "[ . 1]" 1
291 1 112 CYS H 1 113 GLU H . . 5.500 4.466 4.350 4.641 . 0 0 "[ . 1]" 1
292 1 3 HIS HD2 1 4 GLU H . . 5.500 4.927 3.434 5.502 0.002 6 0 "[ . 1]" 1
293 1 4 GLU H 1 5 GLU H . . 5.500 4.450 4.322 4.624 . 0 0 "[ . 1]" 1
294 1 3 HIS HD1 1 4 GLU H . . 5.500 3.598 2.611 4.011 . 0 0 "[ . 1]" 1
295 1 140 ARG HB3 1 141 LYS H . . 5.500 1.958 1.460 3.184 . 0 0 "[ . 1]" 1
296 1 140 ARG HB2 1 141 LYS H . . 5.500 2.888 1.691 3.711 . 0 0 "[ . 1]" 1
297 1 17 HIS H 1 31 LEU H . . 5.500 4.279 2.834 5.997 0.497 6 0 "[ . 1]" 1
298 1 30 GLU H 1 31 LEU H . . 5.500 3.646 2.931 4.261 . 0 0 "[ . 1]" 1
299 1 149 ASP H 1 170 VAL H . . 5.500 6.078 5.246 6.898 1.398 3 5 "[-*+ .* *1]" 1
300 1 1 MET H1 1 31 LEU H . . 5.500 5.433 4.079 6.324 0.824 7 1 "[ . + 1]" 1
301 1 18 CYS H 1 31 LEU H . . 5.500 4.721 3.732 5.945 0.445 6 0 "[ . 1]" 1
302 1 17 HIS HB2 1 31 LEU H . . 5.500 4.381 2.424 6.431 0.931 10 1 "[ . +]" 1
303 1 29 CYS HB3 1 31 LEU H . . 5.500 5.252 4.037 6.015 0.515 1 2 "[+ . - 1]" 1
304 1 29 CYS HB2 1 31 LEU H . . 5.500 5.013 3.556 6.141 0.641 5 2 "[ - + 1]" 1
305 1 29 CYS HG 1 31 LEU H . . 5.500 5.435 4.272 6.059 0.559 4 2 "[ +. -1]" 1
306 1 169 GLY H 1 170 VAL H . . 5.500 4.000 2.442 4.609 . 0 0 "[ . 1]" 1
307 1 31 LEU H 1 32 PHE H . . 5.500 4.212 3.842 4.402 . 0 0 "[ . 1]" 1
308 1 17 HIS HB3 1 31 LEU H . . 5.500 3.759 1.726 5.333 . 0 0 "[ . 1]" 1
309 1 29 CYS HA 1 31 LEU H . . 5.500 5.472 4.419 5.983 0.483 8 0 "[ . 1]" 1
310 1 28 ASN H 1 28 ASN HD21 . . 5.500 4.223 3.502 5.139 . 0 0 "[ . 1]" 1
311 1 135 GLU H 1 185 GLU H . . 5.500 4.693 3.592 5.707 0.207 5 0 "[ . 1]" 1
312 1 136 HIS HE1 1 185 GLU H . . 5.500 3.909 2.222 5.483 . 0 0 "[ . 1]" 1
313 1 134 ASP HB2 1 185 GLU H . . 5.500 4.745 2.168 5.546 0.046 1 0 "[ . 1]" 1
314 1 134 ASP HB3 1 185 GLU H . . 5.500 4.564 3.571 5.427 . 0 0 "[ . 1]" 1
315 1 92 HIS H 1 92 HIS HD1 . . 5.500 4.173 2.118 5.175 . 0 0 "[ . 1]" 1
316 1 136 HIS H 1 136 HIS HD1 . . 5.500 3.378 1.935 3.909 . 0 0 "[ . 1]" 1
317 1 149 ASP H 1 150 CYS H . . 5.500 3.996 3.051 4.544 . 0 0 "[ . 1]" 1
318 1 87 SER H 1 88 CYS H . . 5.500 2.384 2.327 2.423 . 0 0 "[ . 1]" 1
319 1 54 ASN H 1 54 ASN HD22 . . 5.500 3.060 2.432 3.819 . 0 0 "[ . 1]" 1
320 1 100 HIS HD1 1 123 CYS HB3 . . 5.500 3.492 2.078 5.618 0.118 3 0 "[ . 1]" 1
321 1 100 HIS HD1 1 168 ASP H . . 5.500 5.172 3.553 6.571 1.071 7 2 "[ . +- 1]" 1
322 1 100 HIS HD1 1 152 THR HG1 . . 5.500 5.809 5.524 6.295 0.795 5 3 "[ * + -1]" 1
323 1 83 HIS H 1 83 HIS HD1 . . 5.500 2.575 2.526 2.641 . 0 0 "[ . 1]" 1
324 1 120 HIS HD1 1 121 ASP H . . 5.500 3.850 2.076 5.425 . 0 0 "[ . 1]" 1
325 1 83 HIS HD1 1 86 CYS H . . 5.500 5.219 5.192 5.275 . 0 0 "[ . 1]" 1
326 1 100 HIS HD1 1 123 CYS H . . 5.500 5.619 4.932 5.956 0.456 9 0 "[ . 1]" 1
327 1 100 HIS HD1 1 101 GLY H . . 5.500 2.229 1.647 3.900 . 0 0 "[ . 1]" 1
328 1 100 HIS HD1 1 112 CYS H . . 5.500 4.397 2.881 5.602 0.102 5 0 "[ . 1]" 1
329 1 148 CYS H 1 149 ASP H . . 5.500 4.001 3.526 4.451 . 0 0 "[ . 1]" 1
330 1 20 ALA MB 1 21 ASN HD22 . . 5.500 3.554 3.110 4.620 . 0 0 "[ . 1]" 1
331 1 17 HIS HE1 1 21 ASN HD22 . . 5.500 5.184 2.236 6.183 0.683 8 3 "[ .* +-1]" 1
332 1 20 ALA HA 1 21 ASN HD22 . . 5.500 5.405 5.059 6.337 0.837 2 1 "[ + . 1]" 1
333 1 17 HIS HD1 1 21 ASN HD22 . . 5.500 4.621 2.380 6.058 0.558 6 2 "[ .+ - 1]" 1
334 1 86 CYS HB3 1 87 SER H . . 5.500 3.509 3.330 3.676 . 0 0 "[ . 1]" 1
335 1 52 ALA H 1 54 ASN HD21 . . 5.500 5.735 4.919 6.166 0.666 5 2 "[ + -1]" 1
336 1 85 HIS H 1 87 SER H . . 5.500 4.062 4.002 4.156 . 0 0 "[ . 1]" 1
337 1 86 CYS HB2 1 87 SER H . . 5.500 3.028 2.885 3.213 . 0 0 "[ . 1]" 1
338 1 87 SER H 1 87 SER HG . . 5.500 2.784 2.244 3.752 . 0 0 "[ . 1]" 1
339 1 54 ASN H 1 54 ASN HD21 . . 5.500 1.930 1.697 2.225 . 0 0 "[ . 1]" 1
340 1 184 SER H 1 184 SER HG . . 5.500 4.154 2.969 4.580 . 0 0 "[ . 1]" 1
341 1 184 SER H 1 185 GLU H . . 5.500 2.536 1.910 4.341 . 0 0 "[ . 1]" 1
342 1 20 ALA MB 1 125 CYS H . . 5.500 5.756 5.302 6.079 0.579 2 1 "[ + . 1]" 1
343 1 125 CYS H 1 127 CYS H . . 5.500 4.727 4.243 5.210 . 0 0 "[ . 1]" 1
344 1 135 GLU HA 1 136 HIS HD1 . . 5.500 4.345 2.865 4.918 . 0 0 "[ . 1]" 1
345 1 136 HIS HD1 1 185 GLU HG2 . . 5.500 5.025 4.168 5.537 0.037 5 0 "[ . 1]" 1
346 1 136 HIS HD1 1 184 SER H . . 5.500 4.055 2.750 5.493 . 0 0 "[ . 1]" 1
347 1 136 HIS HD1 1 185 GLU HG3 . . 5.500 4.911 3.463 5.562 0.062 5 0 "[ . 1]" 1
348 1 105 LYS HG2 1 162 TYR H . . 5.500 4.995 3.102 5.664 0.164 3 0 "[ . 1]" 1
349 1 105 LYS H 1 162 TYR H . . 5.500 6.142 5.701 6.405 0.905 10 7 "[* -*** *+]" 1
350 1 105 LYS HB3 1 162 TYR H . . 5.500 5.141 3.855 5.933 0.433 5 0 "[ . 1]" 1
351 1 90 HIS H 1 91 SER H . . 5.500 2.234 2.206 2.265 . 0 0 "[ . 1]" 1
352 1 91 SER H 1 91 SER HG . . 5.500 4.237 4.213 4.266 . 0 0 "[ . 1]" 1
353 1 90 HIS HD1 1 91 SER H . . 4.500 3.836 2.299 4.269 . 0 0 "[ . 1]" 1
354 1 91 SER H 1 94 HIS H . . 5.500 4.840 4.590 4.981 . 0 0 "[ . 1]" 1
355 1 115 ASN HD21 1 116 ALA H . . 5.500 3.525 2.339 5.014 . 0 0 "[ . 1]" 1
356 1 24 ASN H 1 24 ASN HD21 . . 5.500 4.793 4.132 5.049 . 0 0 "[ . 1]" 1
357 1 88 CYS H 1 90 HIS HD1 . . 5.500 4.776 4.147 5.001 . 0 0 "[ . 1]" 1
358 1 147 SER H 1 147 SER HG . . 5.500 3.528 2.426 4.839 . 0 0 "[ . 1]" 1
359 1 147 SER H 1 148 CYS H . . 5.500 4.514 4.333 4.641 . 0 0 "[ . 1]" 1
360 1 17 HIS H 1 17 HIS HD1 . . 5.500 4.998 4.337 5.330 . 0 0 "[ . 1]" 1
361 1 123 CYS H 1 125 CYS H . . 5.500 5.241 2.775 5.879 0.379 6 0 "[ . 1]" 1
362 1 124 GLY H 1 125 CYS H . . 5.500 3.967 2.630 4.575 . 0 0 "[ . 1]" 1
363 1 163 HIS H 1 163 HIS HD1 . . 5.500 3.406 2.153 4.367 . 0 0 "[ . 1]" 1
364 1 101 GLY HA3 1 110 TRP HE1 . . 5.500 4.975 3.935 5.575 0.075 4 0 "[ . 1]" 1
365 1 110 TRP HE1 1 111 ARG H . . 4.500 5.200 4.613 5.514 1.014 1 8 "[+* ***- **]" 1
366 1 154 THR HG1 1 156 ASN H . . 5.500 5.688 5.241 6.282 0.782 5 1 "[ + 1]" 1
367 1 104 THR H 1 104 THR HG1 . . 5.500 3.284 2.478 4.430 . 0 0 "[ . 1]" 1
368 1 67 GLU H 1 69 HIS HD1 . . 5.500 3.819 2.559 4.897 . 0 0 "[ . 1]" 1
369 1 136 HIS HD1 1 183 PRO HB2 . . 5.500 5.023 4.085 5.458 . 0 0 "[ . 1]" 1
370 1 66 ASN H 1 69 HIS HD1 . . 5.500 5.401 2.109 6.935 1.435 8 4 "[ - * +*1]" 1
371 1 65 CYS HG 1 69 HIS HD1 . . 5.500 4.952 2.580 5.867 0.367 5 0 "[ . 1]" 1
372 1 136 HIS HD1 1 183 PRO HB3 . . 5.500 5.380 4.129 5.625 0.125 5 0 "[ . 1]" 1
373 1 53 ASN HB2 1 63 ILE H . . 5.500 5.629 4.860 5.905 0.405 4 0 "[ . 1]" 1
374 1 53 ASN HB3 1 63 ILE H . . 5.500 5.491 5.030 6.076 0.576 1 1 "[+ . 1]" 1
375 1 53 ASN HA 1 63 ILE H . . 5.500 3.470 2.904 3.812 . 0 0 "[ . 1]" 1
376 1 53 ASN H 1 63 ILE H . . 5.500 5.078 4.825 5.286 . 0 0 "[ . 1]" 1
377 1 83 HIS HD1 1 84 CYS H . . 5.500 4.857 4.825 4.894 . 0 0 "[ . 1]" 1
378 1 84 CYS H 1 85 HIS HD1 . . 5.500 4.355 3.856 4.812 . 0 0 "[ . 1]" 1
379 1 85 HIS H 1 85 HIS HD1 . . 5.500 2.540 1.888 3.091 . 0 0 "[ . 1]" 1
380 1 90 HIS H 1 90 HIS HD1 . . 5.500 2.194 2.010 2.687 . 0 0 "[ . 1]" 1
381 1 24 ASN H 1 26 SER H . . 5.500 3.986 3.330 4.308 . 0 0 "[ . 1]" 1
382 1 95 HIS H 1 96 ASP H . . 5.500 2.532 1.672 3.297 . 0 0 "[ . 1]" 1
383 1 95 HIS HD1 1 96 ASP H . . 5.500 4.985 3.782 5.433 . 0 0 "[ . 1]" 1
384 1 96 ASP H 1 98 ASP H . . 5.500 4.294 4.116 4.603 . 0 0 "[ . 1]" 1
385 1 1 MET H1 1 1 MET QG . . 5.340 3.709 3.018 4.140 . 0 0 "[ . 1]" 1
386 1 8 VAL QG 1 9 CYS H . . 5.440 2.989 1.947 3.731 . 0 0 "[ . 1]" 1
387 1 10 ASN H 1 16 TYR QB . . 5.340 4.002 1.893 5.165 . 0 0 "[ . 1]" 1
388 1 10 ASN QB 1 17 HIS H . . 5.340 4.852 4.240 5.767 0.427 5 0 "[ . 1]" 1
389 1 10 ASN QD 1 11 SER H . . 5.340 3.450 2.303 4.650 . 0 0 "[ . 1]" 1
390 1 10 ASN QD 1 11 SER QB . . 5.180 4.337 2.776 5.776 0.596 5 1 "[ + 1]" 1
391 1 11 SER H 1 12 ASN QB . . 5.340 4.998 4.180 5.461 0.121 7 0 "[ . 1]" 1
392 1 11 SER H 1 16 TYR QB . . 5.340 4.932 3.492 5.442 0.102 1 0 "[ . 1]" 1
393 1 12 ASN H 1 12 ASN QD . . 5.340 4.425 2.429 5.088 . 0 0 "[ . 1]" 1
394 1 13 ALA H 1 14 PRO QD . . 5.350 2.153 1.845 4.306 . 0 0 "[ . 1]" 1
395 1 17 HIS HD1 1 21 ASN QB . . 5.340 4.403 1.800 6.106 0.766 1 2 "[+ -. 1]" 1
396 1 18 CYS H 1 30 GLU QB . . 5.340 5.974 5.331 7.073 1.733 6 4 "[* .+- *]" 1
397 1 21 ASN QD 1 22 GLY QA . . 5.180 3.817 2.923 4.721 . 0 0 "[ . 1]" 1
398 1 22 GLY H 1 46 PRO QG . . 5.350 5.418 4.358 7.181 1.831 2 2 "[ + . - 1]" 1
399 1 24 ASN QB 1 26 SER H . . 5.340 4.870 4.155 5.290 . 0 0 "[ . 1]" 1
400 1 24 ASN QD 1 54 ASN QB . . 5.180 4.168 2.736 6.005 0.825 2 1 "[ + . 1]" 1
401 1 30 GLU H 1 31 LEU QB . . 5.340 3.793 3.375 4.704 . 0 0 "[ . 1]" 1
402 1 30 GLU H 1 31 LEU QD . . 5.440 4.557 3.897 5.518 0.078 5 0 "[ . 1]" 1
403 1 38 LYS QB 1 40 ASP H . . 5.340 3.722 2.246 4.887 . 0 0 "[ . 1]" 1
404 1 43 TYR QB 1 60 CYS H . . 5.340 5.666 4.929 6.767 1.427 2 3 "[-+ . * 1]" 1
405 1 45 HIS H 1 46 PRO QG . . 5.350 5.210 4.033 6.013 0.663 6 4 "[ - *+ *1]" 1
406 1 49 ARG H 1 74 CYS QB . . 5.340 5.318 3.682 6.156 0.816 4 3 "[ +.-* 1]" 1
407 1 49 ARG QG 1 50 CYS H . . 5.340 3.918 3.025 4.470 . 0 0 "[ . 1]" 1
408 1 52 ALA H 1 66 ASN QD . . 5.340 4.271 2.424 5.779 0.439 8 0 "[ . 1]" 1
409 1 53 ASN H 1 54 ASN QD . . 5.340 3.534 2.768 4.448 . 0 0 "[ . 1]" 1
410 1 53 ASN H 1 66 ASN QD . . 5.340 5.642 5.258 6.191 0.851 1 2 "[+ . - 1]" 1
411 1 53 ASN HA 1 54 ASN QD . . 5.340 3.083 2.709 3.954 . 0 0 "[ . 1]" 1
412 1 53 ASN QD 1 63 ILE H . . 5.340 4.103 2.848 6.165 0.825 8 1 "[ . + 1]" 1
413 1 55 ILE H 1 56 CYS QB . . 5.340 5.012 4.178 5.737 0.397 8 0 "[ . 1]" 1
414 1 63 ILE H 1 64 PRO QD . . 5.350 4.328 4.213 4.351 . 0 0 "[ . 1]" 1
415 1 63 ILE HB 1 66 ASN QD . . 5.340 5.220 3.740 6.091 0.751 7 1 "[ . + 1]" 1
416 1 63 ILE QG 1 66 ASN H . . 5.340 5.585 5.002 6.152 0.812 1 3 "[+ * -1]" 1
417 1 63 ILE QG 1 66 ASN QD . . 5.180 4.792 3.349 5.409 0.229 2 0 "[ . 1]" 1
418 1 65 CYS QB 1 69 HIS HD1 . . 5.340 4.011 2.002 5.858 0.518 3 1 "[ + . 1]" 1
419 1 66 ASN QD 1 68 ASP H . . 5.340 5.271 3.774 5.919 0.579 10 1 "[ . +]" 1
420 1 66 ASN QD 1 69 HIS HD1 . . 5.340 5.354 2.684 6.271 0.931 8 4 "[ * - +*1]" 1
421 1 66 ASN QD 1 69 HIS HE1 . . 5.340 4.821 2.144 5.925 0.585 6 2 "[ .+ - 1]" 1
422 1 75 HIS QB 1 112 CYS H . . 5.340 5.532 4.505 6.139 0.799 8 2 "[ - . + 1]" 1
423 1 81 ASP QB 1 85 HIS HD1 . . 5.340 5.238 4.599 5.691 0.351 7 0 "[ . 1]" 1
424 1 83 HIS QB 1 85 HIS H . . 3.800 4.699 4.560 4.845 1.045 7 10 [***-**+***] 1
425 1 83 HIS QB 1 85 HIS HD1 . . 5.340 5.744 5.520 6.002 0.662 4 4 "[*- +. * 1]" 1
426 1 83 HIS QB 1 86 CYS H . . 3.600 4.607 4.569 4.645 1.045 7 10 [***-**+***] 1
427 1 88 CYS QB 1 90 HIS HD1 . . 5.340 5.696 5.529 5.756 0.416 9 0 "[ . 1]" 1
428 1 91 SER QB 1 93 ASP H . . 3.800 4.658 4.571 4.720 0.920 10 10 [******-**+] 1
429 1 96 ASP H 1 98 ASP QB . . 5.340 5.458 5.151 5.772 0.432 7 0 "[ . 1]" 1
430 1 100 HIS QB 1 152 THR H . . 5.340 3.310 2.136 4.454 . 0 0 "[ . 1]" 1
431 1 100 HIS QB 1 168 ASP H . . 5.340 3.897 2.799 5.474 0.134 10 0 "[ . 1]" 1
432 1 100 HIS HD1 1 124 GLY QA . . 5.340 3.733 2.154 5.464 0.124 4 0 "[ . 1]" 1
433 1 101 GLY H 1 124 GLY QA . . 5.340 3.686 2.151 5.785 0.445 6 0 "[ . 1]" 1
434 1 110 TRP HE1 1 111 ARG QB . . 5.340 5.786 5.367 6.027 0.687 6 5 "[* *-+* 1]" 1
435 1 110 TRP HE1 1 151 LYS QG . . 5.340 5.391 3.819 6.383 1.043 4 3 "[ -+.* 1]" 1
436 1 111 ARG QG 1 112 CYS H . . 5.340 4.002 3.185 4.824 . 0 0 "[ . 1]" 1
437 1 123 CYS H 1 124 GLY QA . . 5.340 4.725 4.491 5.269 . 0 0 "[ . 1]" 1
438 1 135 GLU H 1 184 SER QB . . 5.340 4.513 2.053 5.561 0.221 5 0 "[ . 1]" 1
439 1 135 GLU QB 1 136 HIS HD1 . . 5.340 4.380 2.995 5.113 . 0 0 "[ . 1]" 1
440 1 135 GLU QB 1 184 SER H . . 5.340 4.926 3.818 5.706 0.366 6 0 "[ . 1]" 1
441 1 135 GLU QB 1 185 GLU H . . 5.340 4.717 3.310 5.547 0.207 10 0 "[ . 1]" 1
442 1 140 ARG QG 1 141 LYS H . . 3.300 2.827 1.881 3.715 0.415 6 0 "[ . 1]" 1
443 1 141 LYS H 1 141 LYS QD . . 5.340 4.094 3.749 4.352 . 0 0 "[ . 1]" 1
444 1 153 ILE QG 1 155 CYS H . . 5.340 5.132 4.698 5.904 0.564 8 1 "[ . + 1]" 1
445 1 156 ASN H 1 156 ASN QD . . 5.340 4.035 2.987 4.957 . 0 0 "[ . 1]" 1
446 1 159 HIS QB 1 161 CYS H . . 5.340 5.203 3.738 5.825 0.485 7 0 "[ . 1]" 1
447 1 166 GLU QG 1 168 ASP H . . 5.340 5.190 3.629 5.712 0.372 3 0 "[ . 1]" 1
448 1 172 LYS QG 1 174 ASP H . . 5.340 4.848 4.008 5.430 0.090 6 0 "[ . 1]" 1
449 1 175 CYS QB 1 179 HIS HD1 . . 5.340 4.062 2.892 5.333 . 0 0 "[ . 1]" 1
450 1 177 CYS QB 1 179 HIS HD1 . . 5.340 3.808 2.197 4.977 . 0 0 "[ . 1]" 1
451 1 178 GLU QB 1 179 HIS HD1 . . 5.340 5.082 4.922 5.317 . 0 0 "[ . 1]" 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 12
_Distance_constraint_stats_list.Viol_count 68
_Distance_constraint_stats_list.Viol_total 176.022
_Distance_constraint_stats_list.Viol_max 0.971
_Distance_constraint_stats_list.Viol_rms 0.2074
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1467
_Distance_constraint_stats_list.Viol_average_violations_only 0.2589
_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 34 CYS 3.169 0.515 10 1 "[ . +]"
1 47 CYS 3.169 0.515 10 1 "[ . +]"
1 103 CYS 1.439 0.272 1 0 "[ . 1]"
1 109 CYS 1.439 0.272 1 0 "[ . 1]"
1 132 CYS 6.717 0.769 9 4 "[ .* *+-]"
1 150 CYS 6.717 0.769 9 4 "[ .* *+-]"
1 155 CYS 6.277 0.971 4 3 "[ -+.* 1]"
1 161 CYS 6.277 0.971 4 3 "[ -+.* 1]"
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 34 CYS SG 1 47 CYS SG . . 2.100 2.109 1.400 2.504 0.404 1 0 "[ . 1]" 2
2 1 34 CYS SG 1 47 CYS CB . . 3.100 3.168 2.877 3.615 0.515 10 1 "[ . +]" 2
3 1 34 CYS CB 1 47 CYS SG . . 3.100 2.974 2.622 3.570 0.470 2 0 "[ . 1]" 2
4 1 103 CYS SG 1 109 CYS SG . . 2.100 1.741 0.926 2.315 0.215 7 0 "[ . 1]" 2
5 1 103 CYS SG 1 109 CYS CB . . 3.100 2.961 2.443 3.303 0.203 10 0 "[ . 1]" 2
6 1 103 CYS CB 1 109 CYS SG . . 3.100 3.036 2.508 3.372 0.272 1 0 "[ . 1]" 2
7 1 132 CYS SG 1 150 CYS SG . . 2.100 2.108 1.299 2.618 0.518 10 1 "[ . +]" 2
8 1 132 CYS SG 1 150 CYS CB . . 3.100 3.323 2.691 3.869 0.769 9 1 "[ . +1]" 2
9 1 132 CYS CB 1 150 CYS SG . . 3.100 3.307 2.711 3.736 0.636 8 3 "[ .* + -]" 2
10 1 155 CYS SG 1 161 CYS SG . . 2.100 2.002 1.475 2.618 0.518 4 1 "[ +. 1]" 2
11 1 155 CYS SG 1 161 CYS CB . . 3.100 3.404 2.833 4.071 0.971 4 3 "[ -+.* 1]" 2
12 1 155 CYS CB 1 161 CYS SG . . 3.100 3.217 2.747 3.633 0.533 4 1 "[ +. 1]" 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 246
_Distance_constraint_stats_list.Viol_count 991
_Distance_constraint_stats_list.Viol_total 4254.634
_Distance_constraint_stats_list.Viol_max 1.796
_Distance_constraint_stats_list.Viol_rms 0.2809
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1730
_Distance_constraint_stats_list.Viol_average_violations_only 0.4293
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 3 HIS 0.000 0.000 . 0 "[ . 1]"
1 4 GLU 0.000 0.000 . 0 "[ . 1]"
1 5 GLU 0.000 0.000 . 0 "[ . 1]"
1 6 ASP 0.000 0.000 . 0 "[ . 1]"
1 7 GLY 0.000 0.000 . 0 "[ . 1]"
1 8 VAL 0.000 0.000 . 0 "[ . 1]"
1 9 CYS 0.000 0.000 . 0 "[ . 1]"
1 10 ASN 0.000 0.000 . 0 "[ . 1]"
1 11 SER 1.732 0.362 5 0 "[ . 1]"
1 12 ASN 1.732 0.362 5 0 "[ . 1]"
1 14 PRO 0.121 0.121 4 0 "[ . 1]"
1 15 CYS 0.121 0.121 4 0 "[ . 1]"
1 16 TYR 0.000 0.000 . 0 "[ . 1]"
1 17 HIS 0.000 0.000 . 0 "[ . 1]"
1 18 CYS 11.669 1.749 5 6 "[-** +* * 1]"
1 19 ASP 29.497 1.354 8 10 [***-***+**]
1 20 ALA 13.984 1.233 3 5 "[- + ** * 1]"
1 21 ASN 38.535 1.749 5 10 [****+-****]
1 22 GLY 21.777 1.354 8 10 [**-****+**]
1 23 GLU 23.255 1.414 5 10 [****+-****]
1 24 ASN 19.443 0.968 2 10 [*+***-****]
1 25 CYS 8.205 1.190 8 7 "[* *.**+-*]"
1 26 SER 17.237 1.113 2 9 "[*+* *-****]"
1 27 CYS 7.398 1.414 5 4 "[ -*+ *]"
1 28 ASN 0.000 0.000 . 0 "[ . 1]"
1 29 CYS 0.000 0.000 . 0 "[ . 1]"
1 30 GLU 0.000 0.000 . 0 "[ . 1]"
1 31 LEU 0.000 0.000 . 0 "[ . 1]"
1 32 PHE 0.000 0.000 . 0 "[ . 1]"
1 33 ASP 7.271 1.123 4 9 "[** +-*****]"
1 34 CYS 6.949 1.496 10 8 "[- **.****+]"
1 36 ALA 5.549 1.087 4 6 "[ **+** -1]"
1 37 LYS 1.463 0.696 2 1 "[ + . 1]"
1 38 LYS 9.354 1.612 8 4 "[ * *. +*1]"
1 39 PRO 3.173 0.373 7 0 "[ . 1]"
1 40 ASP 3.173 0.373 7 0 "[ . 1]"
1 41 GLY 0.000 0.000 . 0 "[ . 1]"
1 42 SER 14.009 1.612 8 8 "[-***. *+**]"
1 43 TYR 2.329 0.652 4 3 "[ * +. - 1]"
1 44 ALA 4.805 0.874 6 4 "[** .+ -1]"
1 45 HIS 5.549 1.087 4 6 "[ **+** -1]"
1 46 PRO 6.201 1.372 1 6 "[+* -.* * *]"
1 47 CYS 7.171 1.496 10 8 "[- **.****+]"
1 48 ARG 7.271 1.123 4 9 "[** +-*****]"
1 49 ARG 0.000 0.000 . 0 "[ . 1]"
1 50 CYS 7.747 1.332 2 7 "[ +**.**- *]"
1 51 ASP 1.027 1.027 1 1 "[+ . 1]"
1 52 ALA 10.204 1.372 1 9 "[+* **-****]"
1 53 ASN 10.038 1.257 3 10 [-*+*******]
1 54 ASN 4.193 0.874 6 3 "[* .+ -1]"
1 55 ILE 9.654 1.796 8 9 "[* *-***+**]"
1 56 CYS 8.298 1.383 8 7 "[- **. *+**]"
1 57 LYS 0.369 0.369 7 0 "[ . 1]"
1 58 CYS 2.140 0.370 2 0 "[ . 1]"
1 59 SER 11.618 1.796 8 9 "[* *-***+**]"
1 60 CYS 0.898 0.443 8 0 "[ . 1]"
1 61 THR 9.735 1.257 3 9 "[-*+**** **]"
1 62 ALA 1.524 0.586 8 1 "[ . + 1]"
1 63 ILE 4.224 0.831 9 5 "[ * *-* +1]"
1 64 PRO 1.027 1.027 1 1 "[+ . 1]"
1 65 CYS 8.427 1.332 2 7 "[ +**.**- *]"
1 66 ASN 1.918 0.300 1 0 "[ . 1]"
1 67 GLU 10.943 0.839 5 7 "[* *+*- **]"
1 68 ASP 1.108 0.356 1 0 "[ . 1]"
1 69 HIS 3.394 0.793 1 4 "[+ *. - *]"
1 70 PRO 0.444 0.231 3 0 "[ . 1]"
1 71 CYS 3.416 0.794 2 2 "[ +- . 1]"
1 72 HIS 1.809 0.309 2 0 "[ . 1]"
1 73 HIS 0.000 0.000 . 0 "[ . 1]"
1 74 CYS 0.000 0.000 . 0 "[ . 1]"
1 75 HIS 2.972 0.794 2 2 "[ +- . 1]"
1 76 GLU 3.842 0.839 5 3 "[ +- *1]"
1 77 GLU 0.352 0.338 1 0 "[ . 1]"
1 78 ASP 1.229 0.368 9 0 "[ . 1]"
1 79 ASP 2.686 0.368 9 0 "[ . 1]"
1 80 GLY 0.000 0.000 . 0 "[ . 1]"
1 81 ASP 0.000 0.000 . 0 "[ . 1]"
1 82 THR 23.855 0.972 10 10 [******-**+]
1 83 HIS 11.722 0.569 10 10 [*****-***+]
1 84 CYS 35.685 0.972 10 10 [*****-***+]
1 85 HIS 32.653 1.251 7 10 [******+*-*]
1 86 CYS 36.435 0.830 9 10 [***-****+*]
1 87 SER 48.546 1.251 7 10 [******+-**]
1 88 CYS 38.310 0.830 9 10 [********+-]
1 89 GLU 20.841 0.637 7 4 "[ **. + -1]"
1 90 HIS 28.933 0.628 5 10 [****+**-**]
1 91 SER 22.348 0.963 7 10 [******+***]
1 92 HIS 28.813 0.857 1 10 [+****-****]
1 93 ASP 15.293 0.834 3 3 "[ +-.* 1]"
1 94 HIS 22.438 0.857 1 10 [+****-****]
1 95 HIS 7.791 0.963 7 3 "[ *-. + 1]"
1 96 ASP 2.739 0.295 4 0 "[ . 1]"
1 97 ASP 2.952 0.286 5 0 "[ . 1]"
1 98 ASP 0.800 0.208 3 0 "[ . 1]"
1 99 THR 0.872 0.371 7 0 "[ . 1]"
1 100 HIS 0.872 0.371 7 0 "[ . 1]"
1 101 GLY 0.000 0.000 . 0 "[ . 1]"
1 102 GLU 0.000 0.000 . 0 "[ . 1]"
1 103 CYS 0.000 0.000 . 0 "[ . 1]"
1 104 THR 0.171 0.127 4 0 "[ . 1]"
1 105 LYS 0.171 0.127 4 0 "[ . 1]"
1 106 LYS 0.833 0.317 3 0 "[ . 1]"
1 107 ALA 0.833 0.317 3 0 "[ . 1]"
1 108 PRO 0.000 0.000 . 0 "[ . 1]"
1 109 CYS 3.780 0.623 4 2 "[ +.- 1]"
1 110 TRP 3.546 0.595 10 1 "[ . +]"
1 111 ARG 0.000 0.000 . 0 "[ . 1]"
1 112 CYS 0.000 0.000 . 0 "[ . 1]"
1 113 GLU 0.000 0.000 . 0 "[ . 1]"
1 114 TYR 0.000 0.000 . 0 "[ . 1]"
1 115 ASN 0.000 0.000 . 0 "[ . 1]"
1 116 ALA 0.000 0.000 . 0 "[ . 1]"
1 117 ASP 0.000 0.000 . 0 "[ . 1]"
1 118 LEU 0.000 0.000 . 0 "[ . 1]"
1 119 LYS 0.000 0.000 . 0 "[ . 1]"
1 120 HIS 0.000 0.000 . 0 "[ . 1]"
1 121 ASP 0.000 0.000 . 0 "[ . 1]"
1 122 VAL 0.000 0.000 . 0 "[ . 1]"
1 123 CYS 0.000 0.000 . 0 "[ . 1]"
1 124 GLY 0.000 0.000 . 0 "[ . 1]"
1 125 CYS 1.199 0.329 6 0 "[ . 1]"
1 126 GLU 1.213 0.329 6 0 "[ . 1]"
1 127 CYS 0.014 0.014 2 0 "[ . 1]"
1 128 SER 0.000 0.000 . 0 "[ . 1]"
1 129 LYS 1.279 0.334 4 0 "[ . 1]"
1 130 LEU 1.279 0.334 4 0 "[ . 1]"
1 131 PRO 1.360 0.329 3 0 "[ . 1]"
1 132 CYS 1.526 0.329 3 0 "[ . 1]"
1 133 ASN 0.250 0.165 6 0 "[ . 1]"
1 134 ASP 2.758 0.354 5 0 "[ . 1]"
1 135 GLU 2.674 0.354 5 0 "[ . 1]"
1 136 HIS 0.000 0.000 . 0 "[ . 1]"
1 137 PRO 0.000 0.000 . 0 "[ . 1]"
1 138 CYS 3.780 0.623 4 2 "[ +.- 1]"
1 139 TYR 3.546 0.595 10 1 "[ . +]"
1 140 ARG 2.109 0.368 9 0 "[ . 1]"
1 141 LYS 2.109 0.368 9 0 "[ . 1]"
1 143 GLY 0.000 0.000 . 0 "[ . 1]"
1 144 GLY 0.000 0.000 . 0 "[ . 1]"
1 145 VAL 0.000 0.000 . 0 "[ . 1]"
1 146 VAL 0.000 0.000 . 0 "[ . 1]"
1 147 SER 0.000 0.000 . 0 "[ . 1]"
1 148 CYS 0.000 0.000 . 0 "[ . 1]"
1 149 ASP 0.000 0.000 . 0 "[ . 1]"
1 150 CYS 5.798 1.132 7 6 "[ * *-+* *]"
1 151 LYS 2.671 0.366 7 0 "[ . 1]"
1 152 THR 3.536 0.366 7 0 "[ . 1]"
1 153 ILE 6.662 1.132 7 6 "[ * *-+* *]"
1 154 THR 0.000 0.000 . 0 "[ . 1]"
1 155 CYS 0.000 0.000 . 0 "[ . 1]"
1 156 ASN 0.000 0.000 . 0 "[ . 1]"
1 157 GLU 1.740 0.299 6 0 "[ . 1]"
1 158 ASP 2.247 0.299 6 0 "[ . 1]"
1 159 HIS 0.508 0.218 10 0 "[ . 1]"
1 160 PRO 0.000 0.000 . 0 "[ . 1]"
1 161 CYS 0.170 0.170 5 0 "[ . 1]"
1 162 TYR 0.170 0.170 5 0 "[ . 1]"
1 163 HIS 3.240 0.369 5 0 "[ . 1]"
1 164 SER 3.240 0.369 5 0 "[ . 1]"
1 165 TYR 0.000 0.000 . 0 "[ . 1]"
1 166 GLU 0.000 0.000 . 0 "[ . 1]"
1 167 GLU 0.000 0.000 . 0 "[ . 1]"
1 168 ASP 0.000 0.000 . 0 "[ . 1]"
1 169 GLY 0.000 0.000 . 0 "[ . 1]"
1 170 VAL 0.000 0.000 . 0 "[ . 1]"
1 171 THR 0.000 0.000 . 0 "[ . 1]"
1 172 LYS 0.000 0.000 . 0 "[ . 1]"
1 173 SER 0.000 0.000 . 0 "[ . 1]"
1 174 ASP 0.000 0.000 . 0 "[ . 1]"
1 175 CYS 0.202 0.136 6 0 "[ . 1]"
1 176 ASP 0.202 0.136 6 0 "[ . 1]"
1 177 CYS 0.000 0.000 . 0 "[ . 1]"
1 178 GLU 0.000 0.000 . 0 "[ . 1]"
1 179 HIS 0.000 0.000 . 0 "[ . 1]"
1 181 PRO 0.000 0.000 . 0 "[ . 1]"
1 182 GLY 0.000 0.000 . 0 "[ . 1]"
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 33 ASP H 1 48 ARG H . . 3.000 3.727 3.301 4.123 1.123 4 9 "[** +-*****]" 3
2 1 34 CYS QB 1 47 CYS H . . 4.200 4.857 3.824 5.696 1.496 10 8 "[- **.****+]" 3
3 1 36 ALA HA 1 45 HIS HA . . 3.200 3.607 2.284 4.287 1.087 4 6 "[ **+** -1]" 3
4 1 37 LYS H 1 44 ALA H . . 3.000 2.813 1.894 3.696 0.696 2 1 "[ + . 1]" 3
5 1 38 LYS HA 1 43 TYR HA . . 3.200 3.262 2.787 3.852 0.652 4 3 "[ * +. - 1]" 3
6 1 38 LYS HA 1 42 SER H . . 3.500 4.223 3.654 5.112 1.612 8 4 "[ - *. +*1]" 3
7 1 39 PRO HA 1 40 ASP H . . 3.200 3.517 3.361 3.573 0.373 7 0 "[ . 1]" 3
8 1 42 SER QB 1 56 CYS H . . 3.500 4.174 3.463 4.883 1.383 8 7 "[- **. *+**]" 3
9 1 43 TYR QB 1 55 ILE MD . . 4.500 4.090 2.721 4.689 0.189 6 0 "[ . 1]" 3
10 1 44 ALA MB 1 54 ASN HD21 . . 4.500 4.649 3.864 5.374 0.874 6 3 "[* .+ -1]" 3
11 1 44 ALA MB 1 55 ILE MG . . 4.500 3.306 1.848 4.715 0.215 6 0 "[ . 1]" 3
12 1 46 PRO HA 1 52 ALA HA . . 3.000 3.598 3.110 4.372 1.372 1 6 "[+* -.* * *]" 3
13 1 56 CYS H 1 59 SER H . . 3.300 3.137 2.623 4.117 0.817 8 1 "[ . + 1]" 3
14 1 54 ASN H 1 61 THR H . . 3.300 3.072 1.805 3.630 0.330 7 0 "[ . 1]" 3
15 1 50 CYS H 1 65 CYS H . . 4.300 5.063 4.183 5.632 1.332 2 7 "[ +**.**- *]" 3
16 1 52 ALA H 1 63 ILE H . . 3.000 3.422 3.095 3.831 0.831 9 5 "[ * *-* +1]" 3
17 1 51 ASP HA 1 64 PRO HA . . 3.500 2.391 1.688 4.527 1.027 1 1 "[+ . 1]" 3
18 1 53 ASN HA 1 62 ALA HA . . 3.200 3.077 2.301 3.786 0.586 8 1 "[ . + 1]" 3
19 1 53 ASN HA 1 61 THR H . . 3.100 3.951 3.169 4.357 1.257 3 9 "[-*+**** **]" 3
20 1 55 ILE HA 1 60 CYS HA . . 3.200 2.778 1.828 3.643 0.443 8 0 "[ . 1]" 3
21 1 55 ILE HA 1 59 SER H . . 3.500 4.325 3.823 5.296 1.796 8 9 "[* *-***+**]" 3
22 1 18 CYS HA 1 22 GLY H . . 4.200 3.958 2.427 4.918 0.718 2 1 "[ + . 1]" 3
23 1 18 CYS QB 1 20 ALA H . . 4.400 4.805 3.750 5.633 1.233 3 5 "[- + ** * 1]" 3
24 1 18 CYS QB 1 19 ASP H . . 3.500 2.836 1.550 3.872 0.372 8 0 "[ . 1]" 3
25 1 18 CYS QB 1 21 ASN H . . 3.500 3.821 2.791 5.249 1.749 5 2 "[ - + 1]" 3
26 1 19 ASP HA 1 23 GLU H . . 4.200 4.580 4.035 5.088 0.888 6 3 "[ -.+ * 1]" 3
27 1 19 ASP HA 1 22 GLY H . . 3.400 3.999 2.750 4.754 1.354 8 7 "[* -*** + *]" 3
28 1 19 ASP HA 1 21 ASN H . . 4.400 4.820 3.928 5.472 1.072 4 4 "[ +.* - *]" 3
29 1 19 ASP QB 1 21 ASN H . . 3.500 3.756 3.326 4.407 0.907 2 2 "[ + . -1]" 3
30 1 19 ASP QB 1 21 ASN QD . . 3.800 3.138 2.271 4.640 0.840 2 1 "[ + . 1]" 3
31 1 19 ASP QB 1 22 GLY H . . 3.500 4.291 3.791 4.647 1.147 9 8 "[** -.***+*]" 3
32 1 19 ASP HA 1 20 ALA H . . 3.200 3.374 3.233 3.570 0.370 2 0 "[ . 1]" 3
33 1 19 ASP QB 1 20 ALA H . . 3.600 1.791 1.664 2.267 . 0 0 "[ . 1]" 3
34 1 20 ALA HA 1 24 ASN H . . 4.200 4.460 4.239 4.672 0.472 4 0 "[ . 1]" 3
35 1 20 ALA MB 1 21 ASN H . . 3.500 2.458 2.040 2.675 . 0 0 "[ . 1]" 3
36 1 20 ALA MB 1 21 ASN QD . . 4.500 3.045 2.082 3.577 . 0 0 "[ . 1]" 3
37 1 20 ALA HA 1 22 GLY H . . 4.400 4.459 3.950 4.682 0.282 3 0 "[ . 1]" 3
38 1 20 ALA HA 1 21 ASN H . . 3.200 3.551 3.526 3.573 0.373 10 0 "[ . 1]" 3
39 1 21 ASN HA 1 25 CYS H . . 4.200 3.699 2.676 4.208 0.008 8 0 "[ . 1]" 3
40 1 21 ASN QB 1 25 CYS H . . 3.600 4.399 3.846 4.790 1.190 8 7 "[* *.**+-*]" 3
41 1 21 ASN QB 1 24 ASN H . . 3.800 4.625 4.408 4.768 0.968 2 10 [*+****-***] 3
42 1 21 ASN QD 1 24 ASN H . . 4.500 5.074 4.678 5.442 0.942 7 6 "[ * *-+**1]" 3
43 1 21 ASN HA 1 24 ASN H . . 3.400 3.234 3.004 3.571 0.171 1 0 "[ . 1]" 3
44 1 22 GLY QA 1 26 SER H . . 3.400 3.695 2.772 4.437 1.037 9 3 "[ * - +1]" 3
45 1 23 GLU HA 1 25 CYS H . . 4.400 4.222 3.827 4.519 0.119 4 0 "[ . 1]" 3
46 1 23 GLU HA 1 24 ASN H . . 3.200 3.444 3.370 3.524 0.324 3 0 "[ . 1]" 3
47 1 23 GLU HA 1 26 SER H . . 3.300 3.777 3.423 4.413 1.113 2 3 "[*+ . - 1]" 3
48 1 23 GLU HA 1 27 CYS H . . 4.100 4.532 3.604 5.514 1.414 5 4 "[ **+ -]" 3
49 1 23 GLU QB 1 24 ASN H . . 3.500 3.068 2.648 3.585 0.085 7 0 "[ . 1]" 3
50 1 23 GLU QB 1 26 SER H . . 4.600 5.241 4.942 5.562 0.962 2 8 "[*+* .-****]" 3
51 1 26 SER HB2 1 27 CYS H . . 3.500 3.610 3.038 4.087 0.587 3 1 "[ + . 1]" 3
52 1 82 THR HA 1 83 HIS H . . 3.000 3.561 3.550 3.569 0.569 10 10 [******-**+] 3
53 1 82 THR HA 1 84 CYS H . . 4.400 4.608 4.584 4.625 0.225 5 0 "[ . 1]" 3
54 1 82 THR HA 1 85 HIS H . . 3.400 3.687 3.526 3.888 0.488 6 0 "[ . 1]" 3
55 1 82 THR HA 1 86 CYS H . . 4.200 4.510 4.296 4.630 0.430 4 0 "[ . 1]" 3
56 1 82 THR HB 1 83 HIS H . . 3.500 1.892 1.824 1.989 . 0 0 "[ . 1]" 3
57 1 82 THR HG1 1 85 HIS H . . 5.500 5.745 5.711 5.790 0.290 6 0 "[ . 1]" 3
58 1 82 THR HB 1 84 CYS H . . 3.800 4.575 4.370 4.772 0.972 10 10 [*****-***+] 3
59 1 83 HIS HA 1 86 CYS H . . 3.400 3.307 3.268 3.374 . 0 0 "[ . 1]" 3
60 1 83 HIS HA 1 87 SER H . . 4.200 4.235 4.079 4.366 0.166 10 0 "[ . 1]" 3
61 1 83 HIS HA 1 84 CYS H . . 3.000 3.551 3.535 3.560 0.560 10 10 [*****-***+] 3
62 1 83 HIS QB 1 84 CYS H . . 3.500 2.447 2.366 2.558 . 0 0 "[ . 1]" 3
63 1 84 CYS HA 1 86 CYS H . . 4.400 4.201 4.134 4.251 . 0 0 "[ . 1]" 3
64 1 84 CYS HA 1 88 CYS H . . 4.200 4.387 4.114 4.554 0.354 7 0 "[ . 1]" 3
65 1 84 CYS QB 1 85 HIS H . . 3.500 2.573 2.428 2.637 . 0 0 "[ . 1]" 3
66 1 84 CYS QB 1 86 CYS H . . 3.800 4.505 4.385 4.602 0.802 8 10 [****-**+**] 3
67 1 84 CYS QB 1 87 SER H . . 4.000 4.790 4.752 4.853 0.853 5 10 [****+****-] 3
68 1 84 CYS QB 1 87 SER QB . . 5.500 4.580 4.386 4.891 . 0 0 "[ . 1]" 3
69 1 85 HIS HA 1 88 CYS H . . 3.400 3.408 3.355 3.449 0.049 8 0 "[ . 1]" 3
70 1 85 HIS HA 1 89 GLU H . . 4.200 4.079 3.704 4.270 0.070 10 0 "[ . 1]" 3
71 1 85 HIS QB 1 86 CYS H . . 3.500 3.058 2.720 3.396 . 0 0 "[ . 1]" 3
72 1 85 HIS QB 1 87 SER H . . 3.800 4.854 4.650 5.051 1.251 7 10 [******+-**] 3
73 1 85 HIS HD1 1 88 CYS H . . 5.500 5.809 5.711 5.936 0.436 3 0 "[ . 1]" 3
74 1 85 HIS HA 1 87 SER H . . 3.500 4.213 4.144 4.304 0.804 4 10 [***+****-*] 3
75 1 86 CYS HA 1 90 HIS H . . 4.200 4.400 4.311 4.506 0.306 10 0 "[ . 1]" 3
76 1 86 CYS QB 1 87 SER H . . 3.500 2.845 2.769 2.923 . 0 0 "[ . 1]" 3
77 1 86 CYS QB 1 88 CYS H . . 3.800 4.594 4.547 4.630 0.830 9 10 [***-****+*] 3
78 1 86 CYS HA 1 88 CYS H . . 3.500 4.104 4.075 4.177 0.677 4 10 [***+*****-] 3
79 1 86 CYS HA 1 87 SER H . . 3.000 3.492 3.480 3.506 0.506 4 1 "[ +. 1]" 3
80 1 86 CYS QB 1 89 GLU H . . 4.800 5.049 5.021 5.092 0.292 9 0 "[ . 1]" 3
81 1 87 SER HA 1 88 CYS H . . 3.000 3.451 3.443 3.456 0.456 9 0 "[ . 1]" 3
82 1 87 SER HA 1 89 GLU H . . 4.500 4.466 4.421 4.532 0.032 7 0 "[ . 1]" 3
83 1 87 SER QB 1 89 GLU H . . 4.500 4.912 4.865 4.942 0.442 7 0 "[ . 1]" 3
84 1 87 SER QB 1 90 HIS H . . 4.500 5.026 4.997 5.062 0.562 3 9 [**+****-*1] 3
85 1 87 SER QB 1 91 SER HA . . 5.500 5.850 5.758 5.969 0.469 4 0 "[ . 1]" 3
86 1 88 CYS HA 1 90 HIS H . . 4.500 4.161 4.082 4.202 . 0 0 "[ . 1]" 3
87 1 88 CYS HA 1 91 SER HA . . 4.400 5.131 5.075 5.229 0.829 4 10 [***+**-***] 3
88 1 88 CYS HA 1 92 HIS H . . 4.200 3.433 3.185 3.782 . 0 0 "[ . 1]" 3
89 1 88 CYS QB 1 92 HIS H . . 5.500 4.467 4.234 4.715 . 0 0 "[ . 1]" 3
90 1 88 CYS QB 1 90 HIS H . . 4.200 4.603 4.559 4.650 0.450 5 0 "[ . 1]" 3
91 1 88 CYS QB 1 89 GLU H . . 3.500 2.675 2.569 2.745 . 0 0 "[ . 1]" 3
92 1 89 GLU HA 1 92 HIS H . . 3.400 3.907 3.802 4.037 0.637 7 4 "[ **. + -1]" 3
93 1 89 GLU QB 1 90 HIS H . . 3.500 2.802 2.769 2.819 . 0 0 "[ . 1]" 3
94 1 89 GLU QB 1 91 SER QB . . 5.500 5.783 5.715 5.867 0.367 4 0 "[ . 1]" 3
95 1 90 HIS HA 1 94 HIS H . . 4.200 4.537 4.326 4.762 0.562 10 2 "[ - . +]" 3
96 1 90 HIS QB 1 92 HIS H . . 4.500 4.901 4.766 5.128 0.628 5 2 "[ +- 1]" 3
97 1 90 HIS QB 1 93 ASP H . . 4.500 4.951 4.841 5.049 0.549 6 2 "[ -.+ 1]" 3
98 1 91 SER HA 1 95 HIS H . . 4.200 4.452 4.079 5.163 0.963 7 2 "[ -. + 1]" 3
99 1 91 SER QB 1 92 HIS H . . 3.500 2.657 2.508 2.784 . 0 0 "[ . 1]" 3
100 1 92 HIS HA 1 94 HIS H . . 3.500 3.895 3.673 4.047 0.547 1 4 "[+* .- * 1]" 3
101 1 92 HIS HA 1 93 ASP H . . 3.000 3.490 3.479 3.500 0.500 7 0 "[ . 1]" 3
102 1 92 HIS QB 1 94 HIS H . . 3.800 4.566 4.453 4.657 0.857 1 10 [+*****-***] 3
103 1 93 ASP HA 1 95 HIS H . . 4.500 4.567 4.272 5.334 0.834 3 1 "[ + . 1]" 3
104 1 93 ASP HA 1 94 HIS H . . 3.000 3.441 3.388 3.472 0.472 2 0 "[ . 1]" 3
105 1 173 SER HA 1 174 ASP H . . 3.200 2.769 2.213 3.072 . 0 0 "[ . 1]" 3
106 1 116 ALA HA 1 117 ASP H . . 3.200 2.378 2.141 2.645 . 0 0 "[ . 1]" 3
107 1 67 GLU HA 1 69 HIS H . . 4.500 4.733 3.711 5.293 0.793 1 4 "[+ *. - *]" 3
108 1 65 CYS HA 1 67 GLU H . . 3.500 3.512 3.138 3.838 0.338 1 0 "[ . 1]" 3
109 1 110 TRP HA 1 139 TYR H . . 3.500 3.855 3.664 4.095 0.595 10 1 "[ . +]" 3
110 1 109 CYS H 1 138 CYS H . . 3.800 4.178 3.892 4.423 0.623 4 2 "[ +.- 1]" 3
111 1 150 CYS HA 1 153 ILE H . . 3.800 4.380 3.867 4.932 1.132 7 6 "[ * *-+* *]" 3
112 1 67 GLU QB 1 76 GLU QB . . 5.000 5.256 4.044 5.839 0.839 5 3 "[ +- *1]" 3
113 1 72 HIS HA 1 79 ASP QB . . 5.500 5.671 5.405 5.809 0.309 2 0 "[ . 1]" 3
114 1 71 CYS QB 1 75 HIS HA . . 5.500 5.769 5.218 6.294 0.794 2 2 "[ +- . 1]" 3
115 1 3 HIS HA 1 4 GLU H . . 3.200 2.182 2.142 2.252 . 0 0 "[ . 1]" 3
116 1 5 GLU HA 1 6 ASP H . . 3.200 2.389 2.139 2.507 . 0 0 "[ . 1]" 3
117 1 6 ASP HA 1 7 GLY H . . 3.200 2.685 2.275 3.088 . 0 0 "[ . 1]" 3
118 1 7 GLY QA 1 8 VAL H . . 3.200 2.346 2.111 2.914 . 0 0 "[ . 1]" 3
119 1 9 CYS HA 1 10 ASN H . . 3.200 2.416 2.173 2.577 . 0 0 "[ . 1]" 3
120 1 11 SER HA 1 12 ASN H . . 3.200 3.155 2.140 3.562 0.362 5 0 "[ . 1]" 3
121 1 14 PRO HA 1 15 CYS H . . 3.200 2.647 2.208 3.321 0.121 4 0 "[ . 1]" 3
122 1 16 TYR HA 1 17 HIS H . . 3.200 2.264 2.151 2.493 . 0 0 "[ . 1]" 3
123 1 17 HIS HA 1 18 CYS H . . 3.200 2.541 2.344 2.742 . 0 0 "[ . 1]" 3
124 1 18 CYS HA 1 19 ASP H . . 3.200 2.504 2.143 3.087 . 0 0 "[ . 1]" 3
125 1 26 SER HA 1 27 CYS H . . 3.200 2.193 2.144 2.286 . 0 0 "[ . 1]" 3
126 1 27 CYS HA 1 28 ASN H . . 3.200 2.491 2.219 2.911 . 0 0 "[ . 1]" 3
127 1 28 ASN HA 1 29 CYS H . . 3.200 2.530 2.142 2.899 . 0 0 "[ . 1]" 3
128 1 30 GLU HA 1 31 LEU H . . 3.200 2.254 2.172 2.484 . 0 0 "[ . 1]" 3
129 1 31 LEU HA 1 32 PHE H . . 3.200 2.366 2.139 2.660 . 0 0 "[ . 1]" 3
130 1 32 PHE HA 1 33 ASP H . . 3.200 2.270 2.153 2.749 . 0 0 "[ . 1]" 3
131 1 33 ASP HA 1 34 CYS H . . 3.200 2.460 2.197 2.731 . 0 0 "[ . 1]" 3
132 1 36 ALA HA 1 37 LYS H . . 3.200 2.231 2.141 2.368 . 0 0 "[ . 1]" 3
133 1 40 ASP HA 1 41 GLY H . . 3.200 2.818 2.212 3.154 . 0 0 "[ . 1]" 3
134 1 41 GLY QA 1 42 SER H . . 3.200 2.533 2.196 2.738 . 0 0 "[ . 1]" 3
135 1 42 SER HA 1 43 TYR H . . 3.200 2.385 2.144 2.600 . 0 0 "[ . 1]" 3
136 1 43 TYR HA 1 44 ALA H . . 3.200 2.258 2.153 2.709 . 0 0 "[ . 1]" 3
137 1 44 ALA HA 1 45 HIS H . . 3.200 2.279 2.142 2.762 . 0 0 "[ . 1]" 3
138 1 46 PRO HA 1 47 CYS H . . 3.200 2.400 2.151 3.421 0.221 2 0 "[ . 1]" 3
139 1 47 CYS HA 1 48 ARG H . . 3.200 2.347 2.140 2.622 . 0 0 "[ . 1]" 3
140 1 49 ARG HA 1 50 CYS H . . 3.200 2.351 2.140 3.153 . 0 0 "[ . 1]" 3
141 1 51 ASP HA 1 52 ALA H . . 3.200 2.276 2.140 2.757 . 0 0 "[ . 1]" 3
142 1 52 ALA HA 1 53 ASN H . . 3.200 2.386 2.189 2.858 . 0 0 "[ . 1]" 3
143 1 53 ASN HA 1 54 ASN H . . 3.200 2.192 2.141 2.249 . 0 0 "[ . 1]" 3
144 1 54 ASN HA 1 55 ILE H . . 3.200 2.236 2.140 2.449 . 0 0 "[ . 1]" 3
145 1 55 ILE HA 1 56 CYS H . . 3.200 2.264 2.142 2.728 . 0 0 "[ . 1]" 3
146 1 56 CYS HA 1 57 LYS H . . 3.200 2.357 2.142 3.569 0.369 7 0 "[ . 1]" 3
147 1 57 LYS HA 1 58 CYS H . . 3.200 2.589 2.223 2.845 . 0 0 "[ . 1]" 3
148 1 58 CYS HA 1 59 SER H . . 3.200 3.312 2.908 3.570 0.370 2 0 "[ . 1]" 3
149 1 59 SER HA 1 60 CYS H . . 3.200 2.347 2.140 3.273 0.073 8 0 "[ . 1]" 3
150 1 60 CYS HA 1 61 THR H . . 3.200 2.192 2.151 2.278 . 0 0 "[ . 1]" 3
151 1 61 THR HA 1 62 ALA H . . 3.200 2.258 2.174 2.364 . 0 0 "[ . 1]" 3
152 1 62 ALA HA 1 63 ILE H . . 3.200 2.171 2.142 2.235 . 0 0 "[ . 1]" 3
153 1 64 PRO HA 1 65 CYS H . . 3.200 2.609 2.151 3.146 . 0 0 "[ . 1]" 3
154 1 65 CYS HA 1 66 ASN H . . 3.200 2.182 2.140 2.278 . 0 0 "[ . 1]" 3
155 1 66 ASN HA 1 67 GLU H . . 3.200 3.367 2.948 3.500 0.300 1 0 "[ . 1]" 3
156 1 67 GLU HA 1 68 ASP H . . 3.200 3.039 2.361 3.556 0.356 1 0 "[ . 1]" 3
157 1 68 ASP HA 1 69 HIS H . . 3.200 2.414 2.334 2.779 . 0 0 "[ . 1]" 3
158 1 70 PRO HA 1 71 CYS H . . 3.200 2.858 2.261 3.431 0.231 3 0 "[ . 1]" 3
159 1 71 CYS HA 1 72 HIS H . . 3.200 2.379 2.139 2.686 . 0 0 "[ . 1]" 3
160 1 72 HIS HA 1 73 HIS H . . 3.200 2.454 2.349 2.567 . 0 0 "[ . 1]" 3
161 1 73 HIS HA 1 74 CYS H . . 3.200 2.428 2.282 2.544 . 0 0 "[ . 1]" 3
162 1 74 CYS HA 1 75 HIS H . . 3.200 2.333 2.159 2.575 . 0 0 "[ . 1]" 3
163 1 75 HIS HA 1 76 GLU H . . 3.200 2.295 2.154 2.419 . 0 0 "[ . 1]" 3
164 1 76 GLU HA 1 77 GLU H . . 3.200 2.208 2.141 2.252 . 0 0 "[ . 1]" 3
165 1 77 GLU HA 1 78 ASP H . . 3.200 2.780 2.190 3.538 0.338 1 0 "[ . 1]" 3
166 1 78 ASP HA 1 79 ASP H . . 3.200 3.125 2.774 3.568 0.368 9 0 "[ . 1]" 3
167 1 80 GLY QA 1 81 ASP H . . 3.200 2.319 2.109 2.692 . 0 0 "[ . 1]" 3
168 1 81 ASP HA 1 82 THR H . . 3.200 2.602 2.265 2.770 . 0 0 "[ . 1]" 3
169 1 84 CYS HA 1 85 HIS H . . 3.200 3.544 3.522 3.560 0.360 7 0 "[ . 1]" 3
170 1 85 HIS HA 1 86 CYS H . . 3.200 3.489 3.463 3.507 0.307 10 0 "[ . 1]" 3
171 1 88 CYS HA 1 89 GLU H . . 3.200 3.525 3.514 3.533 0.333 7 0 "[ . 1]" 3
172 1 89 GLU HA 1 90 HIS H . . 3.200 3.496 3.481 3.507 0.307 10 0 "[ . 1]" 3
173 1 90 HIS HA 1 91 SER H . . 3.200 3.480 3.469 3.496 0.296 3 0 "[ . 1]" 3
174 1 91 SER HA 1 92 HIS H . . 3.200 3.522 3.497 3.546 0.346 7 0 "[ . 1]" 3
175 1 94 HIS HA 1 95 HIS H . . 3.200 3.505 3.442 3.568 0.368 4 0 "[ . 1]" 3
176 1 95 HIS HA 1 96 ASP H . . 3.200 2.980 2.719 3.495 0.295 4 0 "[ . 1]" 3
177 1 96 ASP HA 1 97 ASP H . . 3.200 3.415 3.297 3.486 0.286 5 0 "[ . 1]" 3
178 1 97 ASP HA 1 98 ASP H . . 3.200 3.276 3.163 3.408 0.208 3 0 "[ . 1]" 3
179 1 98 ASP HA 1 99 THR H . . 3.200 2.697 2.377 2.938 . 0 0 "[ . 1]" 3
180 1 99 THR HA 1 100 HIS H . . 3.200 3.155 2.937 3.571 0.371 7 0 "[ . 1]" 3
181 1 100 HIS HA 1 101 GLY H . . 3.200 2.528 2.278 2.714 . 0 0 "[ . 1]" 3
182 1 101 GLY QA 1 102 GLU H . . 3.200 2.229 2.115 2.552 . 0 0 "[ . 1]" 3
183 1 102 GLU HA 1 103 CYS H . . 3.200 2.415 2.274 2.580 . 0 0 "[ . 1]" 3
184 1 103 CYS HA 1 104 THR H . . 3.200 2.192 2.144 2.313 . 0 0 "[ . 1]" 3
185 1 104 THR HA 1 105 LYS H . . 3.200 2.922 2.340 3.327 0.127 4 0 "[ . 1]" 3
186 1 105 LYS HA 1 106 LYS H . . 3.200 2.610 2.267 2.831 . 0 0 "[ . 1]" 3
187 1 106 LYS HA 1 107 ALA H . . 3.200 3.224 2.747 3.517 0.317 3 0 "[ . 1]" 3
188 1 108 PRO HA 1 109 CYS H . . 3.200 2.523 2.330 2.822 . 0 0 "[ . 1]" 3
189 1 109 CYS HA 1 110 TRP H . . 3.200 2.252 2.155 2.415 . 0 0 "[ . 1]" 3
190 1 110 TRP HA 1 111 ARG H . . 3.200 2.357 2.186 2.461 . 0 0 "[ . 1]" 3
191 1 111 ARG HA 1 112 CYS H . . 3.200 2.270 2.146 2.397 . 0 0 "[ . 1]" 3
192 1 112 CYS HA 1 113 GLU H . . 3.200 2.204 2.140 2.385 . 0 0 "[ . 1]" 3
193 1 113 GLU HA 1 114 TYR H . . 3.200 2.269 2.142 2.445 . 0 0 "[ . 1]" 3
194 1 114 TYR HA 1 115 ASN H . . 3.200 2.455 2.159 2.833 . 0 0 "[ . 1]" 3
195 1 115 ASN HA 1 116 ALA H . . 3.200 2.301 2.141 2.500 . 0 0 "[ . 1]" 3
196 1 117 ASP HA 1 118 LEU H . . 3.200 2.331 2.140 2.655 . 0 0 "[ . 1]" 3
197 1 118 LEU HA 1 119 LYS H . . 3.200 2.541 2.405 2.679 . 0 0 "[ . 1]" 3
198 1 119 LYS HA 1 120 HIS H . . 3.200 2.182 2.141 2.312 . 0 0 "[ . 1]" 3
199 1 120 HIS HA 1 121 ASP H . . 3.200 2.607 2.140 2.778 . 0 0 "[ . 1]" 3
200 1 121 ASP HA 1 122 VAL H . . 3.200 2.295 2.146 2.482 . 0 0 "[ . 1]" 3
201 1 122 VAL HA 1 123 CYS H . . 3.200 2.274 2.152 2.366 . 0 0 "[ . 1]" 3
202 1 124 GLY QA 1 125 CYS H . . 3.200 2.299 2.110 2.912 . 0 0 "[ . 1]" 3
203 1 125 CYS HA 1 126 GLU H . . 3.200 3.317 3.173 3.529 0.329 6 0 "[ . 1]" 3
204 1 126 GLU H 1 127 CYS H . . 3.200 2.829 2.460 3.214 0.014 2 0 "[ . 1]" 3
205 1 127 CYS HA 1 128 SER H . . 3.200 2.311 2.143 2.496 . 0 0 "[ . 1]" 3
206 1 128 SER HA 1 129 LYS H . . 3.200 2.626 2.561 2.739 . 0 0 "[ . 1]" 3
207 1 129 LYS HA 1 130 LEU H . . 3.200 2.999 2.417 3.534 0.334 4 0 "[ . 1]" 3
208 1 131 PRO HA 1 132 CYS H . . 3.200 2.930 2.158 3.529 0.329 3 0 "[ . 1]" 3
209 1 132 CYS HA 1 133 ASN H . . 3.200 2.724 2.205 3.365 0.165 6 0 "[ . 1]" 3
210 1 133 ASN HA 1 134 ASP H . . 3.200 2.420 2.140 3.284 0.084 10 0 "[ . 1]" 3
211 1 134 ASP HA 1 135 GLU H . . 3.200 3.446 2.990 3.554 0.354 5 0 "[ . 1]" 3
212 1 135 GLU HA 1 136 HIS H . . 3.200 2.326 2.141 2.944 . 0 0 "[ . 1]" 3
213 1 137 PRO HA 1 138 CYS H . . 3.200 2.263 2.151 2.572 . 0 0 "[ . 1]" 3
214 1 138 CYS HA 1 139 TYR H . . 3.200 2.340 2.141 2.828 . 0 0 "[ . 1]" 3
215 1 139 TYR HA 1 140 ARG H . . 3.200 2.569 2.159 2.823 . 0 0 "[ . 1]" 3
216 1 140 ARG HA 1 141 LYS H . . 3.200 3.411 3.209 3.568 0.368 9 0 "[ . 1]" 3
217 1 143 GLY QA 1 144 GLY H . . 3.200 2.182 2.115 2.271 . 0 0 "[ . 1]" 3
218 1 144 GLY QA 1 145 VAL H . . 3.200 2.285 2.112 2.918 . 0 0 "[ . 1]" 3
219 1 145 VAL HA 1 146 VAL H . . 3.200 2.181 2.140 2.228 . 0 0 "[ . 1]" 3
220 1 146 VAL HA 1 147 SER H . . 3.200 2.340 2.287 2.408 . 0 0 "[ . 1]" 3
221 1 147 SER HA 1 148 CYS H . . 3.200 2.275 2.142 2.794 . 0 0 "[ . 1]" 3
222 1 149 ASP HA 1 150 CYS H . . 3.200 2.420 2.192 2.647 . 0 0 "[ . 1]" 3
223 1 150 CYS HA 1 151 LYS H . . 3.200 2.294 2.139 2.765 . 0 0 "[ . 1]" 3
224 1 151 LYS HA 1 152 THR H . . 3.200 3.439 2.916 3.566 0.366 7 0 "[ . 1]" 3
225 1 152 THR HA 1 153 ILE H . . 3.200 3.122 2.839 3.533 0.333 2 0 "[ . 1]" 3
226 1 153 ILE HA 1 154 THR H . . 3.200 2.242 2.139 2.363 . 0 0 "[ . 1]" 3
227 1 154 THR HA 1 155 CYS H . . 3.200 2.315 2.146 2.584 . 0 0 "[ . 1]" 3
228 1 155 CYS HA 1 156 ASN H . . 3.200 2.375 2.185 2.592 . 0 0 "[ . 1]" 3
229 1 156 ASN HA 1 157 GLU H . . 3.200 2.360 2.294 2.444 . 0 0 "[ . 1]" 3
230 1 157 GLU HA 1 158 ASP H . . 3.200 3.362 3.141 3.499 0.299 6 0 "[ . 1]" 3
231 1 158 ASP HA 1 159 HIS H . . 3.200 3.155 2.908 3.418 0.218 10 0 "[ . 1]" 3
232 1 160 PRO HA 1 161 CYS H . . 3.200 2.221 2.153 2.461 . 0 0 "[ . 1]" 3
233 1 161 CYS HA 1 162 TYR H . . 3.200 2.415 2.139 3.370 0.170 5 0 "[ . 1]" 3
234 1 162 TYR HA 1 163 HIS H . . 3.200 2.189 2.139 2.348 . 0 0 "[ . 1]" 3
235 1 163 HIS HA 1 164 SER H . . 3.200 3.507 3.030 3.569 0.369 5 0 "[ . 1]" 3
236 1 164 SER HA 1 165 TYR H . . 3.200 2.831 2.159 3.078 . 0 0 "[ . 1]" 3
237 1 166 GLU HA 1 167 GLU H . . 3.200 2.403 2.139 2.686 . 0 0 "[ . 1]" 3
238 1 168 ASP HA 1 169 GLY H . . 3.200 2.558 2.146 2.891 . 0 0 "[ . 1]" 3
239 1 169 GLY QA 1 170 VAL H . . 3.200 2.235 2.111 2.471 . 0 0 "[ . 1]" 3
240 1 170 VAL HA 1 171 THR H . . 3.200 2.204 2.140 2.401 . 0 0 "[ . 1]" 3
241 1 171 THR HA 1 172 LYS H . . 3.200 2.249 2.143 2.319 . 0 0 "[ . 1]" 3
242 1 172 LYS HA 1 173 SER H . . 3.200 2.376 2.144 2.592 . 0 0 "[ . 1]" 3
243 1 175 CYS HA 1 176 ASP H . . 3.200 2.826 2.432 3.336 0.136 6 0 "[ . 1]" 3
244 1 176 ASP HA 1 177 CYS H . . 3.200 2.896 2.620 3.072 . 0 0 "[ . 1]" 3
245 1 178 GLU HA 1 179 HIS H . . 3.200 2.198 2.142 2.265 . 0 0 "[ . 1]" 3
246 1 181 PRO HA 1 182 GLY H . . 3.200 2.427 2.160 2.688 . 0 0 "[ . 1]" 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 18
_Distance_constraint_stats_list.Viol_count 44
_Distance_constraint_stats_list.Viol_total 206.535
_Distance_constraint_stats_list.Viol_max 1.695
_Distance_constraint_stats_list.Viol_rms 0.2728
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1147
_Distance_constraint_stats_list.Viol_average_violations_only 0.4694
_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
1 100 HIS 3.911 1.064 10 1 "[ . +]"
1 101 GLY 1.174 0.837 10 1 "[ . +]"
1 102 GLU 4.413 1.249 7 2 "[ .-+ 1]"
1 103 CYS 2.327 0.548 5 1 "[ + 1]"
1 104 THR 1.453 0.436 5 0 "[ . 1]"
1 105 LYS 8.973 1.695 7 9 [***-**+**1]
1 106 LYS 0.542 0.395 7 0 "[ . 1]"
1 107 ALA 9.008 1.695 7 9 [***-**+**1]
1 108 PRO 0.000 0.000 . 0 "[ . 1]"
1 109 CYS 1.381 0.548 5 1 "[ + 1]"
1 110 TRP 4.901 1.249 7 2 "[ .-+ 1]"
1 111 ARG 0.488 0.470 7 0 "[ . 1]"
1 112 CYS 2.737 1.064 10 1 "[ . +]"
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 1 100 HIS H 1 112 CYS H . . 4.300 4.444 3.641 5.364 1.064 10 1 "[ . +]" 4
2 1 100 HIS QB 1 101 GLY H . . 3.200 2.823 2.315 4.037 0.837 10 1 "[ . +]" 4
3 1 102 GLU QB 1 103 CYS H . . 3.500 2.748 2.248 3.381 . 0 0 "[ . 1]" 4
4 1 103 CYS QB 1 104 THR H . . 3.500 3.420 2.763 3.936 0.436 5 0 "[ . 1]" 4
5 1 104 THR HG1 1 105 LYS H . . 4.500 4.433 3.821 4.889 0.389 4 0 "[ . 1]" 4
6 1 105 LYS QG 1 106 LYS H . . 4.500 3.610 2.230 4.206 . 0 0 "[ . 1]" 4
7 1 105 LYS H 1 105 LYS QB . . 3.200 2.779 2.231 3.051 . 0 0 "[ . 1]" 4
8 1 106 LYS H 1 106 LYS QB . . 3.200 2.307 2.091 2.479 . 0 0 "[ . 1]" 4
9 1 106 LYS QB 1 107 ALA H . . 3.500 3.356 2.701 3.895 0.395 7 0 "[ . 1]" 4
10 1 108 PRO QB 1 109 CYS H . . 4.500 2.437 1.709 3.929 . 0 0 "[ . 1]" 4
11 1 108 PRO HG2 1 109 CYS H . . 5.500 4.235 3.564 4.882 . 0 0 "[ . 1]" 4
12 1 109 CYS QB 1 110 TRP H . . 4.500 3.178 2.512 3.645 . 0 0 "[ . 1]" 4
13 1 110 TRP QB 1 111 ARG H . . 3.500 2.875 2.433 3.970 0.470 7 0 "[ . 1]" 4
14 1 110 TRP HD1 1 111 ARG H . . 4.500 3.244 2.667 4.518 0.018 4 0 "[ . 1]" 4
15 1 101 GLY QA 1 111 ARG HA . . 3.500 1.918 1.594 2.758 . 0 0 "[ . 1]" 4
16 1 102 GLU H 1 110 TRP H . . 3.200 3.636 3.146 4.449 1.249 7 2 "[ .-+ 1]" 4
17 1 103 CYS QB 1 109 CYS HA . . 3.200 2.302 1.525 3.748 0.548 5 1 "[ + 1]" 4
18 1 105 LYS H 1 107 ALA H . . 3.000 3.847 3.497 4.695 1.695 7 9 [***-**+**1] 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 47
_Distance_constraint_stats_list.Viol_count 227
_Distance_constraint_stats_list.Viol_total 1032.347
_Distance_constraint_stats_list.Viol_max 1.911
_Distance_constraint_stats_list.Viol_rms 0.3331
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2196
_Distance_constraint_stats_list.Viol_average_violations_only 0.4548
_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
1 132 CYS 4.962 1.397 9 5 "[ - *.** +1]"
1 133 ASN 7.891 1.515 8 7 "[ -** *+**]"
1 134 ASP 3.775 0.929 10 3 "[ - * +]"
1 135 GLU 3.005 1.081 10 1 "[ . +]"
1 136 HIS 6.536 0.724 8 4 "[ *-. *+ 1]"
1 137 PRO 1.515 1.043 10 1 "[ . +]"
1 138 CYS 2.210 0.960 10 2 "[- . +]"
1 139 TYR 9.645 1.365 9 6 "[ **** +-]"
1 140 ARG 5.900 1.117 2 2 "[ + . -1]"
1 141 LYS 7.871 0.566 3 5 "[ -+*.* *]"
1 142 GLU 11.638 1.117 2 6 "[ +**.* -*]"
1 143 GLY 7.513 1.365 9 6 "[ **** +-]"
1 144 GLY 2.210 0.960 10 2 "[- . +]"
1 145 VAL 3.469 1.043 10 1 "[ . +]"
1 146 VAL 6.660 0.724 8 4 "[ *-. *+ 1]"
1 147 SER 1.175 1.081 10 1 "[ . +]"
1 148 CYS 2.851 0.929 10 3 "[ - * +]"
1 149 ASP 6.995 1.515 8 7 "[ -** *+**]"
1 150 CYS 4.990 1.397 9 5 "[ - *.** +1]"
1 153 ILE 19.041 0.927 10 6 "[ * -*** +]"
1 154 THR 19.737 1.911 5 6 "[ - *+ ** *]"
1 155 CYS 11.579 1.568 7 7 "[-* ** +**1]"
1 156 ASN 2.060 0.404 9 0 "[ . 1]"
1 157 GLU 13.786 1.317 10 10 [*********+]
1 158 ASP 0.965 0.290 4 0 "[ . 1]"
1 159 HIS 13.765 1.317 10 10 [*********+]
1 160 PRO 0.000 0.000 . 0 "[ . 1]"
1 161 CYS 9.749 1.911 5 7 "[*- *+ ***1]"
1 162 TYR 2.950 0.710 4 4 "[ - +. * *]"
1 163 HIS 12.025 0.927 10 6 "[ * -*** +]"
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 1 133 ASN HA 1 149 ASP HA . . 3.200 3.514 1.745 4.715 1.515 8 7 "[ -** *+**]" 5
2 1 133 ASN QB 1 134 ASP H . . 3.500 3.082 1.717 3.851 0.351 3 0 "[ . 1]" 5
3 1 133 ASN HD21 1 134 ASP H . . 5.500 4.743 1.854 5.722 0.222 6 0 "[ . 1]" 5
4 1 134 ASP H 1 148 CYS H . . 3.000 2.888 1.835 3.929 0.929 10 3 "[ - * +]" 5
5 1 134 ASP QB 1 135 GLU H . . 3.200 1.968 1.767 2.495 . 0 0 "[ . 1]" 5
6 1 135 GLU HA 1 147 SER HA . . 3.000 2.289 1.918 4.081 1.081 10 1 "[ . +]" 5
7 1 135 GLU QB 1 136 HIS H . . 3.500 3.648 3.193 3.946 0.446 4 0 "[ . 1]" 5
8 1 135 GLU QB 1 136 HIS QB . . 5.500 5.118 4.958 5.395 . 0 0 "[ . 1]" 5
9 1 136 HIS QB 1 137 PRO QB . . 5.500 4.557 4.492 4.667 . 0 0 "[ . 1]" 5
10 1 137 PRO QB 1 138 CYS H . . 4.500 3.448 2.649 3.978 . 0 0 "[ . 1]" 5
11 1 137 PRO HG2 1 138 CYS H . . 5.500 4.899 4.515 5.046 . 0 0 "[ . 1]" 5
12 1 138 CYS QB 1 139 TYR H . . 4.000 2.882 1.843 3.947 . 0 0 "[ . 1]" 5
13 1 139 TYR QB 1 140 ARG H . . 3.500 2.749 1.937 3.944 0.444 7 0 "[ . 1]" 5
14 1 139 TYR QE 1 140 ARG H . . 4.500 4.129 3.857 4.642 0.142 8 0 "[ . 1]" 5
15 1 139 TYR QE 1 140 ARG QG . . 5.500 5.454 4.007 5.888 0.388 8 0 "[ . 1]" 5
16 1 139 TYR HA 1 143 GLY QA . . 3.000 3.678 3.262 4.365 1.365 9 6 "[ **** +-]" 5
17 1 132 CYS QB 1 150 CYS H . . 3.000 3.444 2.483 4.397 1.397 9 5 "[ - *.** +1]" 5
18 1 136 HIS H 1 146 VAL H . . 3.000 3.342 1.807 3.724 0.724 8 4 "[ *-. *+ 1]" 5
19 1 137 PRO HA 1 145 VAL HA . . 3.200 2.726 1.980 4.243 1.043 10 1 "[ . +]" 5
20 1 138 CYS H 1 144 GLY H . . 3.200 3.088 1.864 4.160 0.960 10 2 "[- . +]" 5
21 1 140 ARG H 1 142 GLU H . . 3.000 3.233 2.737 4.117 1.117 2 2 "[ + . -1]" 5
22 1 140 ARG QB 1 141 LYS H . . 3.200 1.766 1.457 2.279 . 0 0 "[ . 1]" 5
23 1 141 LYS QB 1 142 GLU H . . 3.200 3.685 3.556 3.766 0.566 3 5 "[ -+*.* *]" 5
24 1 141 LYS QG 1 142 GLU H . . 4.000 4.302 4.207 4.456 0.456 8 0 "[ . 1]" 5
25 1 142 GLU QB 1 143 GLY H . . 3.500 3.425 2.200 3.715 0.215 10 0 "[ . 1]" 5
26 1 145 VAL HB 1 146 VAL H . . 3.500 3.549 3.037 3.934 0.434 4 0 "[ . 1]" 5
27 1 145 VAL MG1 1 146 VAL H . . 4.000 3.999 3.835 4.097 0.097 10 0 "[ . 1]" 5
28 1 146 VAL HB 1 147 SER QB . . 5.500 4.919 3.960 5.593 0.093 6 0 "[ . 1]" 5
29 1 149 ASP QB 1 150 CYS H . . 4.000 3.118 2.200 4.028 0.028 7 0 "[ . 1]" 5
30 1 153 ILE O 1 163 HIS H . . 2.000 2.359 1.793 2.903 0.903 2 4 "[ + * -* 1]" 5
31 1 153 ILE O 1 163 HIS N . . 3.000 3.160 2.605 3.725 0.725 2 4 "[ + - ** 1]" 5
32 1 157 GLU O 1 159 HIS H . . 2.000 2.470 2.348 2.598 0.598 1 4 "[+* . * -]" 5
33 1 157 GLU O 1 159 HIS N . . 3.000 2.961 2.671 3.199 0.199 9 0 "[ . 1]" 5
34 1 153 ILE H 1 163 HIS H . . 4.000 4.544 4.009 4.927 0.927 10 6 "[ * ***- +]" 5
35 1 153 ILE HB 1 154 THR H . . 3.500 3.857 3.128 4.252 0.752 7 2 "[ . + -]" 5
36 1 153 ILE HB 1 154 THR HG1 . . 5.500 5.781 5.275 6.135 0.635 8 2 "[ - . + 1]" 5
37 1 154 THR HA 1 162 TYR HA . . 3.000 2.899 1.887 3.710 0.710 4 4 "[ - +. * *]" 5
38 1 154 THR HB 1 155 CYS QB . . 4.500 5.026 4.501 5.627 1.127 5 5 "[ * *+ -* 1]" 5
39 1 154 THR HA 1 161 CYS H . . 3.000 3.198 1.832 4.911 1.911 5 3 "[ - + * 1]" 5
40 1 155 CYS QB 1 156 ASN H . . 3.500 2.968 2.084 3.904 0.404 9 0 "[ . 1]" 5
41 1 156 ASN QB 1 157 GLU H . . 3.500 3.191 2.615 3.847 0.347 1 0 "[ . 1]" 5
42 1 157 GLU QB 1 158 ASP H . . 3.500 2.247 1.718 3.495 . 0 0 "[ . 1]" 5
43 1 158 ASP QB 1 159 HIS H . . 3.500 3.500 3.048 3.790 0.290 4 0 "[ . 1]" 5
44 1 160 PRO QB 1 161 CYS H . . 4.500 3.365 2.714 3.934 . 0 0 "[ . 1]" 5
45 1 160 PRO HG2 1 161 CYS H . . 5.500 4.913 4.569 5.046 . 0 0 "[ . 1]" 5
46 1 155 CYS QB 1 161 CYS H . . 3.200 3.598 1.938 4.768 1.568 7 4 "[- *. + *1]" 5
47 1 157 GLU H 1 159 HIS H . . 3.000 3.694 2.799 4.317 1.317 10 7 "[ ***** -+]" 5
stop_
save_
save_distance_constraint_statistics_6
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 6
_Distance_constraint_stats_list.Constraint_count 6
_Distance_constraint_stats_list.Viol_count 45
_Distance_constraint_stats_list.Viol_total 201.255
_Distance_constraint_stats_list.Viol_max 1.449
_Distance_constraint_stats_list.Viol_rms 0.3615
_Distance_constraint_stats_list.Viol_average_all_restraints 0.3354
_Distance_constraint_stats_list.Viol_average_violations_only 0.4472
_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
1 100 HIS 10.923 1.368 4 9 [***+.****-]
1 102 GLU 7.076 1.449 7 1 "[ . + 1]"
1 105 LYS 2.127 0.335 8 0 "[ . 1]"
1 107 ALA 2.127 0.335 8 0 "[ . 1]"
1 110 TRP 7.076 1.449 7 1 "[ . + 1]"
1 112 CYS 10.923 1.368 4 9 [***+.****-]
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 1 100 HIS O 1 112 CYS H . . 2.000 2.881 2.475 3.368 1.368 4 9 [***+.****-] 6
2 1 100 HIS O 1 112 CYS N . . 3.000 3.195 2.844 3.500 0.500 4 0 "[ . 1]" 6
3 1 102 GLU O 1 110 TRP H . . 2.000 2.379 1.722 3.449 1.449 7 1 "[ . + 1]" 6
4 1 102 GLU O 1 110 TRP N . . 3.000 3.207 2.620 3.445 0.445 10 0 "[ . 1]" 6
5 1 105 LYS O 1 107 ALA H . . 2.000 2.213 2.059 2.335 0.335 8 0 "[ . 1]" 6
6 1 105 LYS O 1 107 ALA N . . 3.000 2.551 2.095 2.790 . 0 0 "[ . 1]" 6
stop_
save_
save_distance_constraint_statistics_7
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 7
_Distance_constraint_stats_list.Constraint_count 8
_Distance_constraint_stats_list.Viol_count 62
_Distance_constraint_stats_list.Viol_total 287.742
_Distance_constraint_stats_list.Viol_max 1.582
_Distance_constraint_stats_list.Viol_rms 0.4032
_Distance_constraint_stats_list.Viol_average_all_restraints 0.3597
_Distance_constraint_stats_list.Viol_average_violations_only 0.4641
_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
1 134 ASP 15.138 1.582 9 9 "[-****** +*]"
1 136 HIS 5.291 1.357 10 2 "[ - +]"
1 138 CYS 5.858 0.749 10 5 "[ - * * *+]"
1 140 ARG 2.487 0.331 4 0 "[ . 1]"
1 142 GLU 2.487 0.331 4 0 "[ . 1]"
1 144 GLY 5.858 0.749 10 5 "[ - * * *+]"
1 146 VAL 5.291 1.357 10 2 "[ - +]"
1 148 CYS 15.138 1.582 9 9 "[-****** +*]"
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 1 134 ASP O 1 148 CYS H . . 2.000 2.878 1.710 3.582 1.582 9 9 "[****-** +*]" 7
2 1 134 ASP O 1 148 CYS N . . 3.000 3.576 2.690 4.186 1.186 9 6 "[-* *.** +1]" 7
3 1 136 HIS O 1 146 VAL H . . 2.000 2.292 1.876 3.357 1.357 10 2 "[ - +]" 7
4 1 136 HIS O 1 146 VAL N . . 3.000 3.191 2.815 4.014 1.014 10 2 "[ - +]" 7
5 1 138 CYS O 1 144 GLY H . . 2.500 2.538 2.133 2.879 0.379 5 0 "[ . 1]" 7
6 1 138 CYS O 1 144 GLY N . . 3.000 3.457 2.845 3.749 0.749 10 5 "[ - * * *+]" 7
7 1 140 ARG O 1 142 GLU H . . 2.500 2.431 1.786 2.722 0.222 5 0 "[ . 1]" 7
8 1 140 ARG O 1 142 GLU N . . 3.000 3.056 2.509 3.331 0.331 4 0 "[ . 1]" 7
stop_
save_
save_distance_constraint_statistics_8
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 8
_Distance_constraint_stats_list.Constraint_count 36
_Distance_constraint_stats_list.Viol_count 232
_Distance_constraint_stats_list.Viol_total 755.568
_Distance_constraint_stats_list.Viol_max 1.821
_Distance_constraint_stats_list.Viol_rms 0.2732
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2099
_Distance_constraint_stats_list.Viol_average_violations_only 0.3257
_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 CYS 2.276 0.590 10 1 "[ . +]"
1 19 ASP 4.589 0.535 6 1 "[ .+ 1]"
1 20 ALA 5.512 0.993 2 3 "[ +- * 1]"
1 21 ASN 1.366 0.471 2 0 "[ . 1]"
1 22 GLY 2.276 0.590 10 1 "[ . +]"
1 23 GLU 4.589 0.535 6 1 "[ .+ 1]"
1 24 ASN 5.512 0.993 2 3 "[ +- * 1]"
1 25 CYS 1.366 0.471 2 0 "[ . 1]"
1 33 ASP 9.912 1.430 9 7 "[* **. **+-]"
1 37 LYS 5.258 0.749 3 3 "[ + . -*1]"
1 44 ALA 5.258 0.749 3 3 "[ + . -*1]"
1 48 ARG 9.912 1.430 9 7 "[* **. **+-]"
1 50 CYS 7.242 1.399 1 5 "[+ * . ** -]"
1 52 ALA 3.148 0.391 1 0 "[ . 1]"
1 54 ASN 4.449 0.579 10 2 "[ .* +]"
1 56 CYS 10.461 1.821 7 6 "[ **-. +**1]"
1 59 SER 10.461 1.821 7 6 "[ **-. +**1]"
1 61 THR 4.449 0.579 10 2 "[ .* +]"
1 63 ILE 3.148 0.391 1 0 "[ . 1]"
1 65 CYS 7.242 1.399 1 5 "[+ * . ** -]"
1 81 ASP 0.162 0.097 10 0 "[ . 1]"
1 82 THR 1.840 0.245 10 0 "[ . 1]"
1 83 HIS 0.156 0.082 7 0 "[ . 1]"
1 84 CYS 3.035 0.354 9 0 "[ . 1]"
1 85 HIS 3.431 0.293 10 0 "[ . 1]"
1 86 CYS 12.887 0.686 4 10 [***+****-*]
1 87 SER 1.941 0.274 4 0 "[ . 1]"
1 88 CYS 3.084 0.354 9 0 "[ . 1]"
1 89 GLU 3.269 0.293 10 0 "[ . 1]"
1 90 HIS 11.047 0.686 4 10 [***+****-*]
1 91 SER 1.785 0.274 4 0 "[ . 1]"
1 92 HIS 0.049 0.049 9 0 "[ . 1]"
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 81 ASP O 1 85 HIS H . . 2.000 1.900 1.755 2.097 0.097 10 0 "[ . 1]" 8
2 1 81 ASP O 1 85 HIS N . . 3.000 2.804 2.673 2.988 . 0 0 "[ . 1]" 8
3 1 82 THR O 1 86 CYS H . . 2.000 2.133 1.933 2.245 0.245 10 0 "[ . 1]" 8
4 1 82 THR O 1 86 CYS N . . 3.000 2.982 2.773 3.107 0.107 10 0 "[ . 1]" 8
5 1 83 HIS O 1 87 SER H . . 2.000 1.989 1.892 2.082 0.082 7 0 "[ . 1]" 8
6 1 83 HIS O 1 87 SER N . . 3.000 2.835 2.723 2.922 . 0 0 "[ . 1]" 8
7 1 84 CYS O 1 88 CYS H . . 2.000 2.253 2.082 2.354 0.354 9 0 "[ . 1]" 8
8 1 84 CYS O 1 88 CYS N . . 3.000 3.024 2.835 3.138 0.138 9 0 "[ . 1]" 8
9 1 85 HIS O 1 89 GLU H . . 2.000 2.209 2.053 2.293 0.293 10 0 "[ . 1]" 8
10 1 85 HIS O 1 89 GLU N . . 3.000 3.111 2.929 3.208 0.208 10 0 "[ . 1]" 8
11 1 86 CYS O 1 90 HIS H . . 2.000 2.633 2.581 2.686 0.686 4 10 [***+****-*] 8
12 1 86 CYS O 1 90 HIS N . . 3.000 3.472 3.413 3.494 0.494 3 0 "[ . 1]" 8
13 1 87 SER O 1 91 SER H . . 2.000 2.177 2.114 2.274 0.274 4 0 "[ . 1]" 8
14 1 87 SER O 1 91 SER N . . 3.000 2.918 2.843 3.006 0.006 4 0 "[ . 1]" 8
15 1 88 CYS O 1 92 HIS H . . 2.000 1.849 1.779 2.049 0.049 9 0 "[ . 1]" 8
16 1 88 CYS O 1 92 HIS N . . 3.000 2.760 2.667 2.990 . 0 0 "[ . 1]" 8
17 1 18 CYS O 1 22 GLY H . . 2.000 1.923 1.352 2.590 0.590 10 1 "[ . +]" 8
18 1 18 CYS O 1 22 GLY N . . 3.000 2.680 2.206 3.384 0.384 3 0 "[ . 1]" 8
19 1 19 ASP O 1 23 GLU H . . 2.000 2.289 2.162 2.535 0.535 6 1 "[ .+ 1]" 8
20 1 19 ASP O 1 23 GLU N . . 3.000 3.166 2.963 3.419 0.419 6 0 "[ . 1]" 8
21 1 20 ALA O 1 24 ASN H . . 2.000 2.345 1.926 2.993 0.993 2 3 "[ +* - 1]" 8
22 1 20 ALA O 1 24 ASN N . . 3.000 3.106 2.649 3.661 0.661 2 2 "[ +- . 1]" 8
23 1 21 ASN O 1 25 CYS H . . 2.000 2.020 1.654 2.471 0.471 2 0 "[ . 1]" 8
24 1 21 ASN O 1 25 CYS N . . 3.000 2.881 2.557 3.226 0.226 2 0 "[ . 1]" 8
25 1 33 ASP O 1 48 ARG H . . 2.000 2.514 1.768 3.430 1.430 9 7 "[* **. **+-]" 8
26 1 33 ASP O 1 48 ARG N . . 3.000 3.344 2.407 4.388 1.388 9 4 "[ -*. * +1]" 8
27 1 37 LYS O 1 44 ALA H . . 2.000 2.366 2.062 2.749 0.749 3 3 "[ + . *-1]" 8
28 1 37 LYS O 1 44 ALA N . . 3.000 3.082 2.679 3.524 0.524 8 1 "[ . + 1]" 8
29 1 54 ASN O 1 61 THR H . . 2.000 2.292 2.022 2.579 0.579 10 2 "[ .- +]" 8
30 1 54 ASN O 1 61 THR N . . 3.000 3.095 2.723 3.509 0.509 10 1 "[ . +]" 8
31 1 50 CYS O 1 65 CYS H . . 2.000 2.618 2.309 3.399 1.399 1 5 "[+ * . ** -]" 8
32 1 50 CYS O 1 65 CYS N . . 3.000 3.042 2.646 3.344 0.344 8 0 "[ . 1]" 8
33 1 52 ALA O 1 63 ILE H . . 2.000 2.184 2.011 2.391 0.391 1 0 "[ . 1]" 8
34 1 52 ALA O 1 63 ILE N . . 3.000 3.124 2.938 3.352 0.352 1 0 "[ . 1]" 8
35 1 56 CYS O 1 59 SER H . . 2.000 2.523 1.686 3.821 1.821 7 6 "[ *-*. +**1]" 8
36 1 56 CYS O 1 59 SER N . . 3.000 3.210 2.165 4.627 1.627 7 4 "[ * -. + *1]" 8
stop_
save_
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