NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
618704 |
5kqj   |
30133 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5kqj
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 283
_Distance_constraint_stats_list.Viol_count 1200
_Distance_constraint_stats_list.Viol_total 93846.367
_Distance_constraint_stats_list.Viol_max 32.309
_Distance_constraint_stats_list.Viol_rms 4.6684
_Distance_constraint_stats_list.Viol_average_all_restraints 1.4738
_Distance_constraint_stats_list.Viol_average_violations_only 5.2137
_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 1321.953 24.585 3 15 [**+*****-******]
1 2 ASP 218.379 16.470 13 15 [********-***+**]
1 3 THR 28.745 2.506 4 15 [***+*******-***]
1 5 GLN 0.000 0.000 . 0 "[ . 1 .]"
1 6 VAL 0.000 0.000 . 0 "[ . 1 .]"
1 7 THR 0.000 0.000 . 0 "[ . 1 .]"
1 8 LEU 2.266 0.155 12 0 "[ . 1 .]"
1 9 ILE 35.663 2.309 11 15 [****-*****+****]
1 11 LYS 47.647 2.309 11 15 [****-*****+****]
1 12 ILE 14.250 0.985 6 15 [****-+*********]
1 13 LEU 0.000 0.000 . 0 "[ . 1 .]"
1 14 ALA 0.000 0.000 . 0 "[ . 1 .]"
1 15 ALA 0.000 0.000 . 0 "[ . 1 .]"
1 16 ALA 0.000 0.000 . 0 "[ . 1 .]"
1 17 ASP 0.000 0.000 . 0 "[ . 1 .]"
1 18 GLU 0.000 0.000 . 0 "[ . 1 .]"
1 19 ARG 281.875 20.046 1 15 [+*************-]
1 20 ASN 4.045 0.319 3 0 "[ . 1 .]"
1 21 LEU 0.000 0.000 . 0 "[ . 1 .]"
1 22 PRO 19.783 1.038 9 15 [********+***-**]
1 23 LEU 19.783 1.038 9 15 [********+***-**]
1 24 TRP 0.000 0.000 . 0 "[ . 1 .]"
1 25 ILE 1.431 0.324 6 0 "[ . 1 .]"
1 26 GLY 1.431 0.324 6 0 "[ . 1 .]"
1 27 GLY 27.011 2.116 15 15 [**-***********+]
1 28 GLY 0.000 0.000 . 0 "[ . 1 .]"
1 29 TRP 28.274 2.116 15 15 [**-***********+]
1 30 ALA 1.263 0.102 12 0 "[ . 1 .]"
1 31 ILE 136.189 5.627 4 15 [***+*******-***]
1 32 ASP 0.445 0.064 2 0 "[ . 1 .]"
1 33 ALA 683.905 32.309 9 15 [********+*-****]
1 34 ARG 13.183 1.053 15 15 [******-*******+]
1 35 LEU 0.000 0.000 . 0 "[ . 1 .]"
1 36 GLY 12.984 1.053 15 15 [******-*******+]
1 37 ARG 337.297 20.046 1 15 [+*-************]
1 38 VAL 82.942 5.627 4 15 [**-+***********]
1 39 THR 0.803 0.341 9 0 "[ . 1 .]"
1 40 ARG 222.543 15.809 8 15 [*******+*****-*]
1 41 LYS 1027.028 22.619 6 15 [*****+****-****]
1 42 HIS 477.130 19.001 6 15 [****-+*********]
1 43 ASP 100.762 6.670 9 15 [********+*-****]
1 44 ASP 31.243 1.870 12 15 [****-******+***]
1 45 ILE 16.078 0.980 9 15 [********+**-***]
1 46 ASP 0.000 0.000 . 0 "[ . 1 .]"
1 47 LEU 147.567 6.670 9 15 [********+**-***]
1 48 THR 13.553 0.988 10 15 [*********+**-**]
1 49 PHE 0.000 0.000 . 0 "[ . 1 .]"
1 50 PRO 5.223 0.820 7 3 "[ . + -* .]"
1 51 GLY 597.410 22.619 6 15 [*****+**-******]
1 52 GLU 2.745 0.719 11 3 "[ . 1+ -*.]"
1 53 ARG 0.000 0.000 . 0 "[ . 1 .]"
1 54 ARG 2.291 0.524 15 1 "[ . 1 +]"
1 55 GLY 2.291 0.524 15 1 "[ . 1 +]"
1 56 GLU 0.000 0.000 . 0 "[ . 1 .]"
1 57 LEU 14.853 1.247 2 13 "[*+********* -*.]"
1 58 GLU 12.108 1.247 2 10 "[*+***-**** .]"
1 59 ALA 0.073 0.015 12 0 "[ . 1 .]"
1 60 ILE 11.378 0.828 12 15 [**-********+***]
1 61 VAL 17.812 0.828 12 15 [**-********+***]
1 62 GLU 13.261 0.896 10 5 "[ .***-+ .]"
1 63 MET 6.923 0.896 10 5 "[ .***-+ .]"
1 64 LEU 94.524 6.861 8 15 [*******+***-***]
1 65 GLY 0.000 0.000 . 0 "[ . 1 .]"
1 66 GLY 130.445 9.154 1 15 [+**********-***]
1 67 ARG 0.248 0.098 13 0 "[ . 1 .]"
1 68 VAL 0.248 0.098 13 0 "[ . 1 .]"
1 69 MET 189.038 11.731 10 15 [*********+****-]
1 70 GLU 265.253 17.170 10 15 [*****-***+*****]
1 71 GLU 44.572 2.418 8 15 [****-**+*******]
1 72 LEU 22.791 0.979 4 15 [***+-**********]
1 73 ASP 0.000 0.000 . 0 "[ . 1 .]"
1 74 TYR 0.000 0.000 . 0 "[ . 1 .]"
1 75 GLY 94.354 6.861 8 15 [*******+***-***]
1 76 PHE 130.445 9.154 1 15 [+**********-***]
1 77 LEU 669.880 22.213 11 15 [**********+-***]
1 80 ILE 0.785 0.088 4 0 "[ . 1 .]"
1 81 GLY 0.785 0.088 4 0 "[ . 1 .]"
1 82 ASP 56.447 3.666 3 15 [**+********-***]
1 83 GLU 3.517 0.524 12 1 "[ . 1 + .]"
1 84 LEU 8.803 0.751 3 12 "[**+******* - *]"
1 85 LEU 61.734 3.666 3 15 [**+********-***]
1 87 CYS 0.048 0.048 12 0 "[ . 1 .]"
1 88 GLU 0.048 0.048 12 0 "[ . 1 .]"
1 89 PRO 0.000 0.000 . 0 "[ . 1 .]"
1 90 ALA 0.000 0.000 . 0 "[ . 1 .]"
1 92 TRP 15.357 1.241 9 14 "[********+** -**]"
1 93 ALA 0.112 0.042 3 0 "[ . 1 .]"
1 94 ASP 18.016 1.241 9 14 "[********+** -**]"
1 95 GLU 5.105 0.398 5 0 "[ . 1 .]"
1 96 ALA 2.446 0.398 5 0 "[ . 1 .]"
1 97 TYR 0.112 0.042 3 0 "[ . 1 .]"
1 98 GLU 0.000 0.000 . 0 "[ . 1 .]"
1 99 ILE 94.203 2.267 5 15 [****+-*********]
1 100 ALA 0.000 0.000 . 0 "[ . 1 .]"
1 101 GLU 94.203 2.267 5 15 [****+-*********]
1 102 ALA 0.124 0.050 8 0 "[ . 1 .]"
1 103 PRO 0.124 0.050 8 0 "[ . 1 .]"
1 104 GLN 5.297 0.352 1 0 "[ . 1 .]"
1 105 GLY 4.937 0.352 1 0 "[ . 1 .]"
1 106 SER 0.359 0.123 4 0 "[ . 1 .]"
1 107 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 108 PRO 0.000 0.000 . 0 "[ . 1 .]"
1 109 GLU 0.000 0.000 . 0 "[ . 1 .]"
1 110 ALA 14.595 1.404 15 13 "[-** .*********+]"
1 111 ALA 9.560 1.752 9 5 "[ .*-*+* .]"
1 112 GLU 24.155 1.752 9 13 "[-** .***+******]"
1 113 GLY 0.000 0.000 . 0 "[ . 1 .]"
1 114 VAL 3.938 0.346 5 0 "[ . 1 .]"
1 115 ILE 3.938 0.346 5 0 "[ . 1 .]"
1 117 GLY 320.825 22.213 11 15 [**********+***-]
1 118 ARG 197.859 13.594 11 15 [**********+***-]
1 119 PRO 1.177 0.455 5 0 "[ . 1 .]"
1 120 VAL 0.000 0.000 . 0 "[ . 1 .]"
1 121 ARG 401.082 17.170 10 15 [*********+*-***]
1 122 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 123 ASN 0.000 0.000 . 0 "[ . 1 .]"
1 124 SER 0.000 0.000 . 0 "[ . 1 .]"
1 126 GLU 0.131 0.103 11 0 "[ . 1 .]"
1 127 ALA 0.131 0.103 11 0 "[ . 1 .]"
1 128 ILE 150.712 11.731 10 15 [*********+-****]
1 131 ASP 0.661 0.107 7 0 "[ . 1 .]"
1 132 TYR 0.793 0.107 7 0 "[ . 1 .]"
1 133 PHE 0.132 0.046 3 0 "[ . 1 .]"
1 134 TYR 0.000 0.000 . 0 "[ . 1 .]"
1 135 TYR 0.000 0.000 . 0 "[ . 1 .]"
1 136 ALA 0.000 0.000 . 0 "[ . 1 .]"
1 137 ASP 0.000 0.000 . 0 "[ . 1 .]"
1 141 PRO 0.010 0.010 5 0 "[ . 1 .]"
1 142 VAL 0.010 0.010 5 0 "[ . 1 .]"
1 144 TRP 7.727 1.054 13 5 "[ . 1*-+**]"
1 145 PRO 0.000 0.000 . 0 "[ . 1 .]"
1 146 THR 7.727 1.054 13 5 "[ . 1*-+**]"
1 147 LYS 0.601 0.250 3 0 "[ . 1 .]"
1 148 HIS 0.601 0.250 3 0 "[ . 1 .]"
1 149 ILE 5.818 0.411 10 0 "[ . 1 .]"
1 150 GLU 5.818 0.411 10 0 "[ . 1 .]"
1 151 SER 0.858 0.128 3 0 "[ . 1 .]"
1 152 TYR 0.858 0.128 3 0 "[ . 1 .]"
1 153 ARG 286.818 19.030 9 15 [***-****+******]
1 154 LEU 4.580 0.444 10 0 "[ . 1 .]"
1 155 ALA 0.000 0.000 . 0 "[ . 1 .]"
1 157 THR 0.000 0.000 . 0 "[ . 1 .]"
1 158 SER 513.621 22.317 3 15 [**+*-**********]
1 159 LEU 227.632 18.444 3 15 [**+********-***]
1 160 GLY 0.369 0.057 11 0 "[ . 1 .]"
1 161 ALA 0.000 0.000 . 0 "[ . 1 .]"
1 162 GLU 0.000 0.000 . 0 "[ . 1 .]"
1 163 LYS 218.286 19.266 6 15 [*****+****-****]
1 164 VAL 218.531 18.687 2 15 [*+*********-***]
1 165 GLU 0.000 0.000 . 0 "[ . 1 .]"
1 166 VAL 246.876 24.585 3 13 "[**+*******- * *]"
1 167 LEU 0.000 0.000 . 0 "[ . 1 .]"
1 168 ARG 894.532 19.001 6 15 [*****+******-**]
1 169 ALA 0.000 0.000 . 0 "[ . 1 .]"
1 170 ALA 0.000 0.000 . 0 "[ . 1 .]"
1 172 ARG 0.000 0.000 . 0 "[ . 1 .]"
1 173 SER 0.000 0.000 . 0 "[ . 1 .]"
1 175 TYR 0.000 0.000 . 0 "[ . 1 .]"
1 176 ALA 0.000 0.000 . 0 "[ . 1 .]"
1 177 ALA 0.000 0.000 . 0 "[ . 1 .]"
1 178 LEU 0.000 0.000 . 0 "[ . 1 .]"
1 179 GLU 0.000 0.000 . 0 "[ . 1 .]"
1 180 HIS 0.000 0.000 . 0 "[ . 1 .]"
1 181 HIS 0.000 0.000 . 0 "[ . 1 .]"
1 182 HIS 0.000 0.000 . 0 "[ . 1 .]"
1 183 HIS 683.705 32.309 9 15 [********+*-****]
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 MET H1 1 2 ASP H 5.410 . 5.410 3.566 3.194 3.871 . 0 0 "[ . 1 .]" 1
2 1 1 MET ME 1 2 ASP H 4.570 . 4.570 5.354 4.932 6.085 1.515 4 11 "[ **+.***-** * *]" 1
3 1 1 MET QB 1 2 ASP H 5.130 . 5.130 2.378 2.125 3.068 . 0 0 "[ . 1 .]" 1
4 1 1 MET QB 1 2 ASP HA 5.000 . 5.000 3.917 3.714 4.053 . 0 0 "[ . 1 .]" 1
5 1 1 MET QB 1 3 THR HG1 5.170 . 5.170 7.086 6.795 7.676 2.506 4 15 [***+*******-***] 1
6 1 1 MET H1 1 3 THR H 5.020 . 5.020 4.598 4.379 4.784 . 0 0 "[ . 1 .]" 1
7 1 1 MET H1 1 153 ARG H 5.420 . 5.420 24.236 23.576 24.450 19.030 9 15 [***-****+******] 1
8 1 1 MET H1 1 158 SER H 5.430 . 5.430 25.896 22.599 27.747 22.317 3 15 [**+********-***] 1
9 1 1 MET H1 1 159 LEU QD 5.240 . 5.240 20.391 13.832 23.684 18.444 3 15 [**+********-***] 1
10 1 1 MET H1 1 164 VAL QG 5.230 . 5.230 19.769 11.695 23.917 18.687 2 15 [*+*********-***] 1
11 1 1 MET H1 1 166 VAL QG 5.250 . 5.250 21.708 5.527 29.835 24.585 3 13 "[**+*******- * *]" 1
12 1 2 ASP H 1 3 THR HA 5.420 . 5.420 5.166 5.134 5.201 . 0 0 "[ . 1 .]" 1
13 1 2 ASP QB 1 158 SER QB 4.560 . 4.560 18.335 16.380 21.030 16.470 13 15 [****-*******+**] 1
14 1 5 GLN H 1 6 VAL H 5.170 . 5.170 2.753 2.732 2.766 . 0 0 "[ . 1 .]" 1
15 1 5 GLN H 1 6 VAL QG 4.600 . 4.600 4.197 4.176 4.221 . 0 0 "[ . 1 .]" 1
16 1 6 VAL MG2 1 7 THR H 5.240 . 5.240 3.941 3.909 3.970 . 0 0 "[ . 1 .]" 1
17 1 6 VAL QG 1 8 LEU H 5.020 . 5.020 4.672 4.650 4.698 . 0 0 "[ . 1 .]" 1
18 1 7 THR H 1 8 LEU H 5.250 . 5.250 2.741 2.721 2.793 . 0 0 "[ . 1 .]" 1
19 1 7 THR HA 1 8 LEU H 4.740 . 4.740 3.479 3.472 3.492 . 0 0 "[ . 1 .]" 1
20 1 7 THR HB 1 11 LYS QG 5.300 . 5.300 4.763 4.704 4.832 . 0 0 "[ . 1 .]" 1
21 1 8 LEU H 1 9 ILE HA 5.000 . 5.000 5.151 5.146 5.155 0.155 12 0 "[ . 1 .]" 1
22 1 8 LEU HA 1 9 ILE HA 5.310 . 5.310 4.712 4.703 4.725 . 0 0 "[ . 1 .]" 1
23 1 8 LEU H 1 9 ILE H 5.060 . 5.060 2.763 2.753 2.771 . 0 0 "[ . 1 .]" 1
24 1 8 LEU MD2 1 12 ILE HG13 6.390 . 6.390 4.455 4.322 4.593 . 0 0 "[ . 1 .]" 1
25 1 9 ILE MD 1 11 LYS QG 5.380 . 5.380 7.606 7.549 7.689 2.309 11 15 [****-*****+****] 1
26 1 9 ILE H 1 11 LYS H 5.070 . 5.070 4.225 4.181 4.269 . 0 0 "[ . 1 .]" 1
27 1 11 LYS HB2 1 12 ILE HG13 5.540 . 5.540 3.409 3.351 3.462 . 0 0 "[ . 1 .]" 1
28 1 11 LYS H 1 12 ILE HG13 4.870 . 4.870 4.444 4.404 4.472 . 0 0 "[ . 1 .]" 1
29 1 11 LYS QG 1 12 ILE H 4.830 . 4.830 4.199 4.173 4.225 . 0 0 "[ . 1 .]" 1
30 1 11 LYS QE 1 12 ILE H 5.230 . 5.230 6.180 6.125 6.215 0.985 6 15 [****-+*********] 1
31 1 11 LYS H 1 13 LEU H 5.420 . 5.420 4.220 4.151 4.287 . 0 0 "[ . 1 .]" 1
32 1 13 LEU HA 1 14 ALA H 5.020 . 5.020 3.485 3.469 3.498 . 0 0 "[ . 1 .]" 1
33 1 14 ALA MB 1 15 ALA H 5.190 . 5.190 2.570 2.536 2.608 . 0 0 "[ . 1 .]" 1
34 1 14 ALA HA 1 15 ALA H 5.160 . 5.160 3.473 3.468 3.478 . 0 0 "[ . 1 .]" 1
35 1 16 ALA H 1 17 ASP H 4.990 . 4.990 2.764 2.738 2.791 . 0 0 "[ . 1 .]" 1
36 1 18 GLU HB3 1 19 ARG H 5.050 . 5.050 3.231 2.630 3.532 . 0 0 "[ . 1 .]" 1
37 1 18 GLU HB2 1 19 ARG H 5.050 . 5.050 3.073 2.594 3.908 . 0 0 "[ . 1 .]" 1
38 1 19 ARG H 1 20 ASN HB2 5.220 . 5.220 5.490 5.455 5.539 0.319 3 0 "[ . 1 .]" 1
39 1 19 ARG QD 1 37 ARG QG 5.090 . 5.090 23.612 21.813 25.136 20.046 1 15 [+*************-] 1
40 1 20 ASN H 1 20 ASN HB3 4.220 . 4.220 3.853 3.828 3.881 . 0 0 "[ . 1 .]" 1
41 1 21 LEU H 1 22 PRO QD 5.160 . 5.160 4.003 3.908 4.129 . 0 0 "[ . 1 .]" 1
42 1 21 LEU HG 1 22 PRO QD 5.130 . 5.130 3.725 3.294 3.964 . 0 0 "[ . 1 .]" 1
43 1 22 PRO QD 1 23 LEU H 4.920 . 4.920 4.964 4.936 4.983 0.063 15 0 "[ . 1 .]" 1
44 1 22 PRO QD 1 23 LEU HA 5.240 . 5.240 5.594 5.436 5.722 0.482 3 0 "[ . 1 .]" 1
45 1 22 PRO QD 1 23 LEU QD 5.220 . 5.220 6.141 5.993 6.258 1.038 9 15 [********+***-**] 1
46 1 23 LEU HG 1 24 TRP H 5.340 . 5.340 3.488 3.179 3.692 . 0 0 "[ . 1 .]" 1
47 1 23 LEU HB3 1 24 TRP H 4.820 . 4.820 4.226 4.090 4.335 . 0 0 "[ . 1 .]" 1
48 1 25 ILE HG13 1 26 GLY H 5.150 . 5.150 5.122 4.910 5.474 0.324 6 0 "[ . 1 .]" 1
49 1 25 ILE H 1 26 GLY H 5.380 . 5.380 4.421 4.307 4.477 . 0 0 "[ . 1 .]" 1
50 1 27 GLY H 1 29 TRP HA 5.490 . 5.490 7.291 7.081 7.606 2.116 15 15 [**-***********+] 1
51 1 27 GLY HA2 1 29 TRP H 5.110 . 5.110 4.617 4.285 4.828 . 0 0 "[ . 1 .]" 1
52 1 28 GLY HA3 1 29 TRP HA 5.160 . 5.160 4.328 4.278 4.376 . 0 0 "[ . 1 .]" 1
53 1 28 GLY HA2 1 29 TRP HA 5.130 . 5.130 4.712 4.690 4.743 . 0 0 "[ . 1 .]" 1
54 1 28 GLY HA2 1 29 TRP H 4.900 . 4.900 3.469 3.447 3.483 . 0 0 "[ . 1 .]" 1
55 1 28 GLY HA3 1 29 TRP H 4.900 . 4.900 2.872 2.855 2.911 . 0 0 "[ . 1 .]" 1
56 1 29 TRP H 1 30 ALA HA 5.110 . 5.110 5.194 5.183 5.212 0.102 12 0 "[ . 1 .]" 1
57 1 31 ILE HA 1 32 ASP HA 6.630 . 6.630 4.688 4.673 4.710 . 0 0 "[ . 1 .]" 1
58 1 31 ILE H 1 32 ASP H 4.960 . 4.960 2.737 2.706 2.756 . 0 0 "[ . 1 .]" 1
59 1 31 ILE HA 1 32 ASP H 4.950 . 4.950 3.481 3.475 3.487 . 0 0 "[ . 1 .]" 1
60 1 31 ILE HG13 1 32 ASP HA 6.300 . 6.300 6.318 6.235 6.364 0.064 2 0 "[ . 1 .]" 1
61 1 31 ILE H 1 32 ASP HB2 5.200 . 5.200 4.717 4.681 4.758 . 0 0 "[ . 1 .]" 1
62 1 31 ILE HG13 1 33 ALA H 6.630 . 6.630 6.224 6.150 6.411 . 0 0 "[ . 1 .]" 1
63 1 31 ILE MD 1 37 ARG H 5.150 . 5.150 8.892 8.818 9.048 3.898 2 15 [*+*********-***] 1
64 1 31 ILE MD 1 38 VAL HB 5.310 . 5.310 10.617 10.166 10.937 5.627 4 15 [***+********-**] 1
65 1 33 ALA MB 1 34 ARG QD 5.080 . 5.080 4.891 4.549 5.192 0.112 11 0 "[ . 1 .]" 1
66 1 33 ALA MB 1 183 HIS H 5.400 . 5.400 25.958 14.166 31.928 26.528 9 15 [********+*-****] 1
67 1 33 ALA H 1 183 HIS H 5.310 . 5.310 30.332 15.919 37.619 32.309 9 15 [********+***-**] 1
68 1 34 ARG QG 1 36 GLY QA 5.250 . 5.250 6.116 5.895 6.303 1.053 15 15 [******-*******+] 1
69 1 35 LEU H 1 36 GLY QA 5.060 . 5.060 4.383 4.366 4.396 . 0 0 "[ . 1 .]" 1
70 1 36 GLY QA 1 37 ARG H 5.090 . 5.090 2.891 2.884 2.897 . 0 0 "[ . 1 .]" 1
71 1 37 ARG HB3 1 38 VAL H 5.200 . 5.200 3.852 3.239 4.193 . 0 0 "[ . 1 .]" 1
72 1 37 ARG H 1 38 VAL MG2 5.150 . 5.150 4.685 4.286 4.973 . 0 0 "[ . 1 .]" 1
73 1 37 ARG QG 1 38 VAL HA 5.340 . 5.340 4.674 3.962 6.121 0.781 5 4 "[ *- + 1 * .]" 1
74 1 37 ARG QD 1 38 VAL H 5.140 . 5.140 4.533 3.697 5.289 0.149 3 0 "[ . 1 .]" 1
75 1 38 VAL MG1 1 39 THR H 5.240 . 5.240 3.315 2.914 3.633 . 0 0 "[ . 1 .]" 1
76 1 38 VAL H 1 39 THR H 4.910 . 4.910 4.052 3.839 4.254 . 0 0 "[ . 1 .]" 1
77 1 39 THR H 1 40 ARG HA 5.150 . 5.150 5.046 4.972 5.097 . 0 0 "[ . 1 .]" 1
78 1 39 THR HB 1 40 ARG HD3 5.250 . 5.250 4.906 4.323 5.591 0.341 9 0 "[ . 1 .]" 1
79 1 39 THR HA 1 40 ARG H 5.080 . 5.080 3.468 3.464 3.471 . 0 0 "[ . 1 .]" 1
80 1 40 ARG HG3 1 41 LYS H 5.190 . 5.190 4.356 3.502 5.102 . 0 0 "[ . 1 .]" 1
81 1 40 ARG HA 1 41 LYS QE 7.540 . 7.540 6.241 4.765 7.920 0.380 11 0 "[ . 1 .]" 1
82 1 40 ARG HG2 1 41 LYS H 5.210 . 5.210 4.519 4.300 4.730 . 0 0 "[ . 1 .]" 1
83 1 40 ARG H 1 168 ARG QD 5.270 . 5.270 19.938 18.044 21.079 15.809 8 15 [*******+*****-*] 1
84 1 41 LYS HB2 1 42 HIS HA 5.280 . 5.280 5.034 4.663 5.690 0.410 15 0 "[ . 1 .]" 1
85 1 41 LYS QD 1 42 HIS H 5.330 . 5.330 4.999 4.626 5.191 . 0 0 "[ . 1 .]" 1
86 1 41 LYS HA 1 42 HIS H 4.640 . 4.640 2.310 2.269 2.353 . 0 0 "[ . 1 .]" 1
87 1 41 LYS QE 1 51 GLY H 5.020 . 5.020 26.324 23.622 27.639 22.619 6 15 [*****+****-****] 1
88 1 41 LYS QE 1 51 GLY QA 5.220 . 5.220 23.395 20.734 24.741 19.521 6 15 [*****+****-****] 1
89 1 41 LYS QE 1 163 LYS QG 6.560 . 6.560 21.083 10.831 25.826 19.266 6 15 [*****+****-****] 1
90 1 41 LYS H 1 168 ARG QG 4.940 . 4.940 19.165 12.956 22.583 17.643 8 15 [*******+*****-*] 1
91 1 42 HIS HA 1 43 ASP HB2 4.220 . 4.220 4.583 4.529 4.639 0.419 9 0 "[ . 1 .]" 1
92 1 42 HIS H 1 43 ASP H 4.570 . 4.570 4.178 4.125 4.248 . 0 0 "[ . 1 .]" 1
93 1 42 HIS H 1 44 ASP H 5.090 . 5.090 5.665 5.578 5.794 0.704 12 14 "[*** -******+***]" 1
94 1 42 HIS HB2 1 44 ASP H 5.390 . 5.390 4.419 4.174 4.666 . 0 0 "[ . 1 .]" 1
95 1 42 HIS H 1 168 ARG QD 4.740 . 4.740 20.252 14.433 23.346 18.606 6 15 [*****+******-**] 1
96 1 42 HIS H 1 168 ARG QB 5.340 . 5.340 20.571 13.313 24.341 19.001 6 15 [*****+******-**] 1
97 1 43 ASP HB2 1 44 ASP H 5.000 . 5.000 2.749 2.682 2.845 . 0 0 "[ . 1 .]" 1
98 1 43 ASP HA 1 47 LEU H 5.550 . 5.550 11.904 11.583 12.220 6.670 9 15 [********+*-****] 1
99 1 44 ASP QB 1 47 LEU QD 5.330 . 5.330 6.838 6.609 7.200 1.870 12 15 [-**********+***] 1
100 1 45 ILE H 1 47 LEU QD 5.510 . 5.510 5.524 5.397 5.643 0.133 10 0 "[ . 1 .]" 1
101 1 45 ILE H 1 47 LEU H 5.300 . 5.300 6.121 5.866 6.280 0.980 9 15 [********+**-***] 1
102 1 45 ILE HB 1 47 LEU H 5.230 . 5.230 5.441 5.166 5.582 0.352 9 0 "[ . 1 .]" 1
103 1 46 ASP H 1 47 LEU H 5.230 . 5.230 4.203 4.145 4.261 . 0 0 "[ . 1 .]" 1
104 1 46 ASP HA 1 47 LEU HA 5.170 . 5.170 4.280 4.272 4.294 . 0 0 "[ . 1 .]" 1
105 1 47 LEU H 1 48 THR HB 5.490 . 5.490 6.394 6.284 6.478 0.988 10 15 [*********+**-**] 1
106 1 47 LEU HB3 1 48 THR HA 4.920 . 4.920 4.639 4.497 4.739 . 0 0 "[ . 1 .]" 1
107 1 48 THR H 1 49 PHE H 5.320 . 5.320 4.292 4.244 4.343 . 0 0 "[ . 1 .]" 1
108 1 50 PRO HG3 1 51 GLY H 4.740 . 4.740 5.088 4.937 5.560 0.820 7 3 "[ . + -* .]" 1
109 1 50 PRO HD2 1 52 GLU H 7.240 . 7.240 6.057 5.829 6.309 . 0 0 "[ . 1 .]" 1
110 1 52 GLU H 1 53 ARG H 5.280 . 5.280 2.783 2.728 2.889 . 0 0 "[ . 1 .]" 1
111 1 52 GLU QB 1 53 ARG H 5.350 . 5.350 3.016 2.672 3.442 . 0 0 "[ . 1 .]" 1
112 1 52 GLU QB 1 57 LEU QD 6.860 . 6.860 6.490 5.773 7.579 0.719 11 3 "[ . 1+ -*.]" 1
113 1 53 ARG HA 1 55 GLY QA 7.420 . 7.420 4.921 4.713 5.009 . 0 0 "[ . 1 .]" 1
114 1 54 ARG H 1 55 GLY QA 5.300 . 5.300 4.518 4.469 4.616 . 0 0 "[ . 1 .]" 1
115 1 54 ARG HA 1 55 GLY QA 4.660 . 4.660 4.370 4.363 4.380 . 0 0 "[ . 1 .]" 1
116 1 54 ARG H 1 55 GLY H 5.430 . 5.430 2.841 2.780 2.960 . 0 0 "[ . 1 .]" 1
117 1 54 ARG QD 1 55 GLY QA 5.320 . 5.320 5.391 4.901 5.844 0.524 15 1 "[ . 1 +]" 1
118 1 54 ARG HG3 1 58 GLU H 7.420 . 7.420 6.576 4.736 7.335 . 0 0 "[ . 1 .]" 1
119 1 55 GLY H 1 56 GLU H 5.120 . 5.120 2.840 2.795 2.889 . 0 0 "[ . 1 .]" 1
120 1 56 GLU HB2 1 57 LEU HA 7.130 . 7.130 4.362 4.248 4.478 . 0 0 "[ . 1 .]" 1
121 1 56 GLU HB2 1 57 LEU H 4.760 . 4.760 2.744 2.662 2.813 . 0 0 "[ . 1 .]" 1
122 1 56 GLU HB3 1 57 LEU QB 7.350 . 7.350 5.156 4.792 5.464 . 0 0 "[ . 1 .]" 1
123 1 56 GLU HB3 1 57 LEU HA 5.420 . 5.420 4.345 4.128 4.531 . 0 0 "[ . 1 .]" 1
124 1 56 GLU HB3 1 57 LEU H 4.760 . 4.760 3.517 3.413 3.655 . 0 0 "[ . 1 .]" 1
125 1 56 GLU HA 1 57 LEU HA 5.200 . 5.200 4.705 4.681 4.740 . 0 0 "[ . 1 .]" 1
126 1 56 GLU HB2 1 57 LEU QB 7.350 . 7.350 4.527 4.178 4.756 . 0 0 "[ . 1 .]" 1
127 1 57 LEU HG 1 58 GLU QB 5.310 . 5.310 5.940 4.753 6.557 1.247 2 10 "[*+***-**** .]" 1
128 1 57 LEU QD 1 58 GLU QB 5.310 . 5.310 5.168 4.722 5.384 0.074 2 0 "[ . 1 .]" 1
129 1 57 LEU QD 1 58 GLU H 5.300 . 5.300 3.975 3.681 4.115 . 0 0 "[ . 1 .]" 1
130 1 58 GLU H 1 58 GLU HG2 4.130 . 4.130 3.383 3.312 3.461 . 0 0 "[ . 1 .]" 1
131 1 58 GLU QB 1 59 ALA H 4.230 . 4.230 2.597 2.565 2.663 . 0 0 "[ . 1 .]" 1
132 1 58 GLU QB 1 60 ILE H 4.950 . 4.950 4.725 4.691 4.757 . 0 0 "[ . 1 .]" 1
133 1 59 ALA H 1 60 ILE HA 5.120 . 5.120 5.123 5.107 5.135 0.015 12 0 "[ . 1 .]" 1
134 1 59 ALA MB 1 60 ILE H 4.920 . 4.920 2.616 2.589 2.714 . 0 0 "[ . 1 .]" 1
135 1 60 ILE HB 1 61 VAL H 5.090 . 5.090 2.734 2.644 2.832 . 0 0 "[ . 1 .]" 1
136 1 60 ILE QG 1 61 VAL QG 4.120 . 4.120 4.874 4.758 4.948 0.828 12 15 [**-********+***] 1
137 1 61 VAL HA 1 62 GLU HB2 5.250 . 5.250 5.684 5.650 5.732 0.482 10 0 "[ . 1 .]" 1
138 1 62 GLU H 1 62 GLU HG3 4.600 . 4.600 2.765 2.301 3.686 . 0 0 "[ . 1 .]" 1
139 1 62 GLU HB2 1 63 MET H 4.260 . 4.260 2.786 2.733 2.877 . 0 0 "[ . 1 .]" 1
140 1 62 GLU HG3 1 63 MET H 4.260 . 4.260 4.710 4.487 5.156 0.896 10 5 "[ .***-+ .]" 1
141 1 63 MET HG3 1 64 LEU H 4.870 . 4.870 4.567 4.470 5.040 0.170 14 0 "[ . 1 .]" 1
142 1 63 MET H 1 64 LEU H 4.650 . 4.650 2.684 2.668 2.700 . 0 0 "[ . 1 .]" 1
143 1 63 MET HA 1 64 LEU MD2 6.630 . 6.630 5.711 5.579 5.874 . 0 0 "[ . 1 .]" 1
144 1 64 LEU H 1 65 GLY H 5.390 . 5.390 2.639 2.612 2.682 . 0 0 "[ . 1 .]" 1
145 1 64 LEU QB 1 75 GLY QA 6.470 . 6.470 12.760 11.569 13.331 6.861 8 15 [*******+***-***] 1
146 1 66 GLY HA2 1 67 ARG H 5.180 . 5.180 2.503 2.389 2.555 . 0 0 "[ . 1 .]" 1
147 1 66 GLY HA2 1 67 ARG QB 5.180 . 5.180 4.442 4.389 4.498 . 0 0 "[ . 1 .]" 1
148 1 66 GLY H 1 76 PHE H 5.300 . 5.300 13.996 13.136 14.454 9.154 1 15 [+**********-***] 1
149 1 67 ARG H 1 68 VAL MG2 5.190 . 5.190 5.170 5.091 5.288 0.098 13 0 "[ . 1 .]" 1
150 1 68 VAL MG1 1 69 MET H 4.080 . 4.080 3.001 2.927 3.084 . 0 0 "[ . 1 .]" 1
151 1 69 MET QG 1 70 GLU H 5.080 . 5.080 4.135 4.096 4.176 . 0 0 "[ . 1 .]" 1
152 1 69 MET HB2 1 70 GLU QG 5.300 . 5.300 4.942 2.953 5.790 0.490 10 0 "[ . 1 .]" 1
153 1 69 MET QG 1 70 GLU QB 5.300 . 5.300 5.099 4.943 5.424 0.124 15 0 "[ . 1 .]" 1
154 1 69 MET QG 1 71 GLU H 5.350 . 5.350 7.659 7.388 7.768 2.418 8 15 [*******+******-] 1
155 1 69 MET ME 1 128 ILE MD 6.630 . 6.630 16.677 14.872 18.361 11.731 10 15 [*********+-****] 1
156 1 70 GLU QB 1 71 GLU H 6.550 . 6.550 3.407 2.773 3.816 . 0 0 "[ . 1 .]" 1
157 1 70 GLU H 1 71 GLU HA 4.880 . 4.880 4.632 4.590 4.717 . 0 0 "[ . 1 .]" 1
158 1 70 GLU H 1 72 LEU H 5.390 . 5.390 6.247 6.078 6.369 0.979 4 15 [***+*-*********] 1
159 1 70 GLU H 1 121 ARG QD 5.280 . 5.280 21.861 21.262 22.450 17.170 10 15 [***-*****+*****] 1
160 1 71 GLU H 1 72 LEU QB 5.080 . 5.080 5.743 5.522 5.992 0.912 14 13 "[** -********+*]" 1
161 1 71 GLU HA 1 72 LEU H 5.270 . 5.270 2.272 2.254 2.290 . 0 0 "[ . 1 .]" 1
162 1 71 GLU HA 1 72 LEU MD1 5.120 . 5.120 4.973 4.848 5.079 . 0 0 "[ . 1 .]" 1
163 1 71 GLU HG2 1 72 LEU H 5.420 . 5.420 4.120 2.964 4.476 . 0 0 "[ . 1 .]" 1
164 1 71 GLU H 1 72 LEU MD2 5.260 . 5.260 4.340 4.058 4.561 . 0 0 "[ . 1 .]" 1
165 1 72 LEU QB 1 73 ASP HA 4.820 . 4.820 4.420 4.379 4.451 . 0 0 "[ . 1 .]" 1
166 1 72 LEU QB 1 73 ASP HB2 5.330 . 5.330 4.153 4.082 4.280 . 0 0 "[ . 1 .]" 1
167 1 74 TYR HB3 1 75 GLY H 4.870 . 4.870 3.840 2.737 4.538 . 0 0 "[ . 1 .]" 1
168 1 74 TYR HA 1 75 GLY H 5.210 . 5.210 2.882 2.264 3.460 . 0 0 "[ . 1 .]" 1
169 1 75 GLY QA 1 76 PHE HA 5.220 . 5.220 3.832 3.806 3.877 . 0 0 "[ . 1 .]" 1
170 1 77 LEU HG 1 117 GLY H 5.110 . 5.110 26.498 25.237 27.323 22.213 11 15 [**********+***-] 1
171 1 77 LEU QD 1 118 ARG H 5.400 . 5.400 18.512 17.920 18.994 13.594 11 15 [**********+***-] 1
172 1 77 LEU QD 1 121 ARG QG 5.050 . 5.050 15.208 14.856 15.441 10.391 5 15 [****+******-***] 1
173 1 80 ILE H 1 81 GLY HA3 5.210 . 5.210 5.262 5.227 5.298 0.088 4 0 "[ . 1 .]" 1
174 1 82 ASP HB2 1 83 GLU HA 5.140 . 5.140 4.595 4.264 4.837 . 0 0 "[ . 1 .]" 1
175 1 82 ASP H 1 83 GLU HB3 5.510 . 5.510 5.744 5.531 6.034 0.524 12 1 "[ . 1 + .]" 1
176 1 82 ASP HA 1 85 LEU QD 5.720 . 5.720 9.249 9.075 9.386 3.666 3 15 [**+**********-*] 1
177 1 83 GLU HB3 1 84 LEU H 4.740 . 4.740 2.654 2.481 2.760 . 0 0 "[ . 1 .]" 1
178 1 83 GLU HG3 1 84 LEU H 4.960 . 4.960 4.853 4.742 4.938 . 0 0 "[ . 1 .]" 1
179 1 84 LEU H 1 85 LEU QD 5.240 . 5.240 5.827 5.512 5.991 0.751 3 12 "[**+******* - *]" 1
180 1 87 CYS HA 1 88 GLU H 5.270 . 5.270 2.241 2.214 2.296 . 0 0 "[ . 1 .]" 1
181 1 87 CYS H 1 88 GLU HA 5.240 . 5.240 5.075 4.962 5.288 0.048 12 0 "[ . 1 .]" 1
182 1 88 GLU H 1 89 PRO HD3 5.340 . 5.340 4.412 4.094 4.688 . 0 0 "[ . 1 .]" 1
183 1 89 PRO HA 1 90 ALA HA 5.300 . 5.300 4.254 4.245 4.270 . 0 0 "[ . 1 .]" 1
184 1 92 TRP QB 1 94 ASP H 5.190 . 5.190 6.214 5.421 6.431 1.241 9 14 "[********+** -**]" 1
185 1 93 ALA HA 1 94 ASP HA 4.900 . 4.900 4.306 4.194 4.370 . 0 0 "[ . 1 .]" 1
186 1 93 ALA MB 1 97 TYR HB2 7.350 . 7.350 6.830 5.672 7.392 0.042 3 0 "[ . 1 .]" 1
187 1 94 ASP QB 1 95 GLU HB2 5.310 . 5.310 4.409 4.247 4.708 . 0 0 "[ . 1 .]" 1
188 1 94 ASP QB 1 95 GLU HB3 5.310 . 5.310 5.487 5.329 5.588 0.278 1 0 "[ . 1 .]" 1
189 1 94 ASP QB 1 95 GLU H 5.430 . 5.430 3.439 2.665 3.822 . 0 0 "[ . 1 .]" 1
190 1 95 GLU H 1 95 GLU QG 4.590 . 4.590 2.637 2.436 2.830 . 0 0 "[ . 1 .]" 1
191 1 95 GLU QG 1 96 ALA MB 5.060 . 5.060 5.124 4.728 5.458 0.398 5 0 "[ . 1 .]" 1
192 1 96 ALA MB 1 97 TYR H 5.320 . 5.320 2.654 2.411 2.856 . 0 0 "[ . 1 .]" 1
193 1 97 TYR HA 1 98 GLU H 7.350 . 7.350 2.280 2.244 2.319 . 0 0 "[ . 1 .]" 1
194 1 97 TYR H 1 98 GLU H 5.100 . 5.100 4.343 4.302 4.373 . 0 0 "[ . 1 .]" 1
195 1 98 GLU H 1 99 ILE HA 5.180 . 5.180 4.879 4.823 4.911 . 0 0 "[ . 1 .]" 1
196 1 99 ILE MD 1 101 GLU H 5.220 . 5.220 7.397 7.263 7.487 2.267 5 15 [****+*********-] 1
197 1 99 ILE QG 1 101 GLU H 5.160 . 5.160 7.164 7.117 7.200 2.040 13 15 [-***********+**] 1
198 1 99 ILE H 1 101 GLU HA 5.550 . 5.550 7.649 7.504 7.783 2.233 4 15 [***+*-*********] 1
199 1 100 ALA H 1 101 GLU H 5.000 . 5.000 4.477 4.449 4.506 . 0 0 "[ . 1 .]" 1
200 1 101 GLU HA 1 102 ALA H 4.980 . 4.980 2.906 2.817 3.048 . 0 0 "[ . 1 .]" 1
201 1 102 ALA H 1 103 PRO HD3 5.010 . 5.010 4.758 4.504 5.060 0.050 8 0 "[ . 1 .]" 1
202 1 104 GLN H 1 105 GLY QA 4.820 . 4.820 5.149 5.130 5.172 0.352 1 0 "[ . 1 .]" 1
203 1 104 GLN H 1 106 SER H 5.140 . 5.140 4.972 4.794 5.263 0.123 4 0 "[ . 1 .]" 1
204 1 105 GLY H 1 107 CYS H 5.260 . 5.260 4.129 3.785 4.627 . 0 0 "[ . 1 .]" 1
205 1 107 CYS H 1 108 PRO HD3 5.280 . 5.280 3.965 3.631 4.268 . 0 0 "[ . 1 .]" 1
206 1 108 PRO HB2 1 110 ALA H 6.140 . 6.140 2.951 2.754 3.411 . 0 0 "[ . 1 .]" 1
207 1 109 GLU HA 1 110 ALA HA 5.030 . 5.030 4.641 4.590 4.661 . 0 0 "[ . 1 .]" 1
208 1 110 ALA HA 1 111 ALA H 5.130 . 5.130 2.343 2.302 2.376 . 0 0 "[ . 1 .]" 1
209 1 110 ALA H 1 112 GLU H 4.950 . 4.950 5.891 5.243 6.354 1.404 15 13 "[-** .*********+]" 1
210 1 110 ALA MB 1 112 GLU H 4.700 . 4.700 4.499 3.934 4.906 0.206 15 0 "[ . 1 .]" 1
211 1 111 ALA H 1 112 GLU QG 5.100 . 5.100 5.656 4.757 6.852 1.752 9 5 "[ .*-*+* .]" 1
212 1 111 ALA H 1 112 GLU H 5.070 . 5.070 4.221 3.906 4.418 . 0 0 "[ . 1 .]" 1
213 1 111 ALA HA 1 112 GLU HA 5.140 . 5.140 4.294 4.239 4.392 . 0 0 "[ . 1 .]" 1
214 1 111 ALA HA 1 112 GLU H 5.180 . 5.180 2.299 2.262 2.400 . 0 0 "[ . 1 .]" 1
215 1 112 GLU H 1 112 GLU HB3 4.150 . 4.150 3.052 2.392 3.433 . 0 0 "[ . 1 .]" 1
216 1 113 GLY HA2 1 114 VAL HA 5.020 . 5.020 4.366 4.329 4.383 . 0 0 "[ . 1 .]" 1
217 1 114 VAL H 1 115 ILE HA 5.390 . 5.390 4.778 4.721 4.859 . 0 0 "[ . 1 .]" 1
218 1 114 VAL H 1 115 ILE HG13 4.360 . 4.360 4.213 4.131 4.311 . 0 0 "[ . 1 .]" 1
219 1 114 VAL MG1 1 115 ILE HG13 4.530 . 4.530 4.793 4.744 4.876 0.346 5 0 "[ . 1 .]" 1
220 1 114 VAL MG1 1 115 ILE HB 5.160 . 5.160 4.761 4.693 4.830 . 0 0 "[ . 1 .]" 1
221 1 117 GLY HA2 1 118 ARG HA 5.260 . 5.260 4.415 4.383 4.472 . 0 0 "[ . 1 .]" 1
222 1 117 GLY HA2 1 118 ARG H 5.160 . 5.160 3.219 3.191 3.244 . 0 0 "[ . 1 .]" 1
223 1 117 GLY HA3 1 118 ARG H 5.270 . 5.270 3.283 3.255 3.310 . 0 0 "[ . 1 .]" 1
224 1 118 ARG HD2 1 119 PRO QG 6.660 . 6.660 6.130 5.594 7.115 0.455 5 0 "[ . 1 .]" 1
225 1 118 ARG HD3 1 119 PRO HA 6.740 . 6.740 6.602 6.194 6.840 0.100 3 0 "[ . 1 .]" 1
226 1 119 PRO QG 1 120 VAL H 5.210 . 5.210 4.608 4.562 4.702 . 0 0 "[ . 1 .]" 1
227 1 119 PRO HA 1 120 VAL H 5.420 . 5.420 2.242 2.227 2.269 . 0 0 "[ . 1 .]" 1
228 1 121 ARG HA 1 122 CYS HB2 6.720 . 6.720 4.524 4.437 4.610 . 0 0 "[ . 1 .]" 1
229 1 121 ARG HB3 1 122 CYS H 5.210 . 5.210 3.079 2.798 3.367 . 0 0 "[ . 1 .]" 1
230 1 121 ARG HA 1 122 CYS H 4.850 . 4.850 2.353 2.284 2.447 . 0 0 "[ . 1 .]" 1
231 1 121 ARG H 1 122 CYS H 5.080 . 5.080 4.471 4.423 4.492 . 0 0 "[ . 1 .]" 1
232 1 122 CYS H 1 123 ASN HA 5.110 . 5.110 4.949 4.860 5.055 . 0 0 "[ . 1 .]" 1
233 1 123 ASN HB3 1 124 SER H 4.500 . 4.500 3.164 2.667 3.894 . 0 0 "[ . 1 .]" 1
234 1 126 GLU HG3 1 127 ALA H 4.550 . 4.550 4.496 4.322 4.653 0.103 11 0 "[ . 1 .]" 1
235 1 131 ASP HA 1 132 TYR QB 5.270 . 5.270 5.255 5.104 5.377 0.107 7 0 "[ . 1 .]" 1
236 1 132 TYR H 1 133 PHE HA 5.130 . 5.130 5.129 5.092 5.176 0.046 3 0 "[ . 1 .]" 1
237 1 132 TYR HA 1 133 PHE H 4.740 . 4.740 3.474 3.464 3.481 . 0 0 "[ . 1 .]" 1
238 1 134 TYR HA 1 135 TYR H 4.840 . 4.840 3.479 3.469 3.505 . 0 0 "[ . 1 .]" 1
239 1 136 ALA MB 1 137 ASP H 5.300 . 5.300 2.635 2.594 2.670 . 0 0 "[ . 1 .]" 1
240 1 136 ALA MB 1 137 ASP HA 5.280 . 5.280 3.864 3.802 3.891 . 0 0 "[ . 1 .]" 1
241 1 141 PRO HB3 1 142 VAL MG2 5.110 . 5.110 4.884 4.522 5.120 0.010 5 0 "[ . 1 .]" 1
242 1 144 TRP QB 1 145 PRO HD2 4.570 . 4.570 3.140 2.807 4.259 . 0 0 "[ . 1 .]" 1
243 1 144 TRP QB 1 146 THR H 5.170 . 5.170 5.685 5.419 6.224 1.054 13 5 "[ . 1*-+**]" 1
244 1 145 PRO HG3 1 146 THR H 6.780 . 6.780 5.106 4.901 5.301 . 0 0 "[ . 1 .]" 1
245 1 145 PRO HA 1 146 THR H 5.330 . 5.330 2.325 2.249 2.388 . 0 0 "[ . 1 .]" 1
246 1 146 THR H 1 147 LYS H 4.860 . 4.860 2.862 2.829 2.889 . 0 0 "[ . 1 .]" 1
247 1 146 THR HB 1 147 LYS HA 5.300 . 5.300 4.207 4.147 4.243 . 0 0 "[ . 1 .]" 1
248 1 147 LYS HA 1 148 HIS H 5.420 . 5.420 3.478 3.465 3.491 . 0 0 "[ . 1 .]" 1
249 1 147 LYS HD2 1 148 HIS H 5.190 . 5.190 5.186 5.056 5.440 0.250 3 0 "[ . 1 .]" 1
250 1 149 ILE MD 1 150 GLU HA 6.380 . 6.380 5.816 5.780 5.860 . 0 0 "[ . 1 .]" 1
251 1 149 ILE QG 1 150 GLU HA 5.280 . 5.280 5.668 5.654 5.691 0.411 10 0 "[ . 1 .]" 1
252 1 150 GLU HB2 1 151 SER H 5.370 . 5.370 3.073 2.624 3.969 . 0 0 "[ . 1 .]" 1
253 1 151 SER HA 1 152 TYR HB3 5.640 . 5.640 5.689 5.580 5.768 0.128 3 0 "[ . 1 .]" 1
254 1 152 TYR H 1 154 LEU H 4.960 . 4.960 4.259 4.225 4.313 . 0 0 "[ . 1 .]" 1
255 1 153 ARG H 1 154 LEU MD1 5.030 . 5.030 5.335 5.279 5.474 0.444 10 0 "[ . 1 .]" 1
256 1 153 ARG HG3 1 154 LEU H 5.160 . 5.160 4.547 4.485 4.624 . 0 0 "[ . 1 .]" 1
257 1 154 LEU H 1 154 LEU HG 4.800 . 4.800 2.421 2.386 2.505 . 0 0 "[ . 1 .]" 1
258 1 154 LEU HB3 1 155 ALA H 5.240 . 5.240 3.450 3.411 3.482 . 0 0 "[ . 1 .]" 1
259 1 154 LEU HB2 1 155 ALA MB 5.300 . 5.300 4.023 3.989 4.123 . 0 0 "[ . 1 .]" 1
260 1 154 LEU H 1 155 ALA H 5.230 . 5.230 2.727 2.713 2.736 . 0 0 "[ . 1 .]" 1
261 1 157 THR HG1 1 158 SER QB 6.110 . 6.110 6.031 6.000 6.050 . 0 0 "[ . 1 .]" 1
262 1 159 LEU H 1 160 GLY HA3 5.020 . 5.020 5.045 5.030 5.077 0.057 11 0 "[ . 1 .]" 1
263 1 160 GLY H 1 161 ALA MB 5.350 . 5.350 4.924 4.468 5.132 . 0 0 "[ . 1 .]" 1
264 1 160 GLY HA2 1 162 GLU H 5.020 . 5.020 4.342 4.065 4.468 . 0 0 "[ . 1 .]" 1
265 1 161 ALA HA 1 162 GLU H 5.190 . 5.190 3.483 3.476 3.485 . 0 0 "[ . 1 .]" 1
266 1 162 GLU HG2 1 163 LYS H 5.260 . 5.260 4.985 4.976 4.994 . 0 0 "[ . 1 .]" 1
267 1 163 LYS HD2 1 164 VAL H 5.140 . 5.140 5.105 4.938 5.587 0.447 10 0 "[ . 1 .]" 1
268 1 163 LYS H 1 164 VAL HA 5.390 . 5.390 5.110 5.098 5.118 . 0 0 "[ . 1 .]" 1
269 1 163 LYS HB3 1 164 VAL H 4.740 . 4.740 3.323 2.666 3.503 . 0 0 "[ . 1 .]" 1
270 1 164 VAL HB 1 165 GLU H 5.230 . 5.230 2.709 2.686 2.736 . 0 0 "[ . 1 .]" 1
271 1 166 VAL H 1 167 LEU H 5.390 . 5.390 2.728 2.721 2.743 . 0 0 "[ . 1 .]" 1
272 1 167 LEU HA 1 168 ARG H 4.960 . 4.960 3.475 3.472 3.477 . 0 0 "[ . 1 .]" 1
273 1 167 LEU H 1 169 ALA H 5.220 . 5.220 4.305 4.266 4.338 . 0 0 "[ . 1 .]" 1
274 1 168 ARG H 1 170 ALA H 4.960 . 4.960 4.157 4.111 4.212 . 0 0 "[ . 1 .]" 1
275 1 172 ARG H 1 172 ARG HG2 4.450 . 4.450 3.279 3.214 3.371 . 0 0 "[ . 1 .]" 1
276 1 172 ARG HB3 1 173 SER H 5.230 . 5.230 3.469 3.398 3.551 . 0 0 "[ . 1 .]" 1
277 1 173 SER H 1 175 TYR H 4.750 . 4.750 4.226 4.132 4.288 . 0 0 "[ . 1 .]" 1
278 1 176 ALA MB 1 177 ALA H 5.240 . 5.240 2.553 2.531 2.574 . 0 0 "[ . 1 .]" 1
279 1 178 LEU QD 1 179 GLU H 5.290 . 5.290 4.078 4.042 4.100 . 0 0 "[ . 1 .]" 1
280 1 178 LEU HB2 1 179 GLU H 5.270 . 5.270 2.645 2.595 2.692 . 0 0 "[ . 1 .]" 1
281 1 179 GLU H 1 180 HIS H 5.320 . 5.320 2.746 2.680 2.810 . 0 0 "[ . 1 .]" 1
282 1 180 HIS HA 1 181 HIS H 5.230 . 5.230 3.477 3.473 3.483 . 0 0 "[ . 1 .]" 1
283 1 182 HIS H 1 183 HIS H 4.680 . 4.680 2.740 2.694 2.819 . 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 165
_Distance_constraint_stats_list.Viol_total 32176.625
_Distance_constraint_stats_list.Viol_max 32.055
_Distance_constraint_stats_list.Viol_rms 7.6262
_Distance_constraint_stats_list.Viol_average_all_restraints 11.9173
_Distance_constraint_stats_list.Viol_average_violations_only 13.0007
_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 13 LEU 189.674 12.754 9 15 [****-***+******]
1 19 ARG 93.989 6.582 3 15 [**+******-*****]
1 20 ASN 110.382 7.554 2 15 [*+**********-**]
1 22 PRO 107.018 7.458 14 15 [****-********+*]
1 23 LEU 93.989 6.582 3 15 [**+******-*****]
1 24 TRP 110.382 7.554 2 15 [*+**********-**]
1 26 GLY 107.018 7.458 14 15 [****-********+*]
1 32 ASP 189.674 12.754 9 15 [****-***+******]
1 58 GLU 171.228 12.276 2 15 [*+*********-***]
1 62 GLU 405.052 32.055 9 15 [********+**-***]
1 65 GLY 193.992 13.436 1 15 [+**********-***]
1 67 ARG 222.305 15.055 12 15 [-**********+***]
1 75 GLY 171.228 12.276 2 15 [*+*********-***]
1 76 PHE 193.992 13.436 1 15 [+**********-***]
1 81 GLY 74.160 5.103 6 15 [*****+****-****]
1 82 ASP 317.786 25.414 9 15 [********+*-****]
1 85 LEU 74.160 5.103 6 15 [*****+****-****]
1 90 ALA 222.305 15.055 12 15 [-**********+***]
1 127 ALA 0.000 0.000 . 0 "[ . 1 .]"
1 131 ASP 0.000 0.000 . 0 "[ . 1 .]"
1 138 GLU 317.786 25.414 9 15 [********+*-****]
1 141 PRO 405.052 32.055 9 15 [********+**-***]
1 142 VAL 259.523 17.554 15 15 [*-************+]
1 160 GLY 259.523 17.554 15 15 [*-************+]
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 13 LEU N 1 32 ASP O . 2.700 3.300 15.945 15.659 16.054 12.754 9 15 [****-***+******] 2
2 1 19 ARG O 1 23 LEU N . 2.700 3.300 9.566 9.175 9.882 6.582 3 15 [**+******-*****] 2
3 1 20 ASN O 1 24 TRP N . 2.700 3.300 10.659 10.491 10.854 7.554 2 15 [*+**********-**] 2
4 1 22 PRO O 1 26 GLY N . 2.700 3.300 10.435 10.189 10.758 7.458 14 15 [****-********+*] 2
5 1 62 GLU N 1 141 PRO O . 2.700 3.300 30.303 20.743 35.355 32.055 9 15 [********+**-***] 2
6 1 58 GLU O 1 75 GLY N . 2.700 3.300 14.715 13.125 15.576 12.276 2 15 [*+*********-***] 2
7 1 65 GLY O 1 76 PHE N . 2.700 3.300 16.233 15.359 16.736 13.436 1 15 [+**********-***] 2
8 1 82 ASP N 1 138 GLU O . 2.700 3.300 24.486 16.598 28.714 25.414 9 15 [********+*-****] 2
9 1 81 GLY O 1 85 LEU N . 2.700 3.300 8.244 8.008 8.403 5.103 6 15 [*****+****-****] 2
10 1 67 ARG O 1 90 ALA N . 2.700 3.300 18.120 17.990 18.355 15.055 12 15 [-**********+***] 2
11 1 127 ALA O 1 131 ASP N . 2.700 3.300 2.857 2.797 2.946 . 0 0 "[ . 1 .]" 2
12 1 142 VAL N 1 160 GLY O . 2.700 3.300 20.602 20.298 20.854 17.554 15 15 [*-************+] 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 17
_Distance_constraint_stats_list.Viol_count 165
_Distance_constraint_stats_list.Viol_total 34810.531
_Distance_constraint_stats_list.Viol_max 33.275
_Distance_constraint_stats_list.Viol_rms 8.8613
_Distance_constraint_stats_list.Viol_average_all_restraints 9.1008
_Distance_constraint_stats_list.Viol_average_violations_only 14.0649
_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 13 LEU 197.788 13.330 14 15 [****-********+*]
1 19 ARG 112.657 7.803 7 15 [******+**-*****]
1 20 ASN 125.403 8.588 3 15 [**+*******-****]
1 22 PRO 122.767 8.458 14 15 [****-********+*]
1 23 LEU 112.657 7.803 7 15 [******+**-*****]
1 24 TRP 125.403 8.588 3 15 [**+*******-****]
1 26 GLY 122.767 8.458 14 15 [****-********+*]
1 32 ASP 197.788 13.330 14 15 [****-********+*]
1 58 GLU 187.863 13.520 2 15 [*+*********-***]
1 62 GLU 425.679 33.275 9 15 [********+**-***]
1 65 GLY 207.941 14.388 1 15 [+**********-***]
1 67 ARG 233.264 15.854 12 15 [-**********+***]
1 75 GLY 187.863 13.520 2 15 [*+*********-***]
1 76 PHE 207.941 14.388 1 15 [+**********-***]
1 81 GLY 84.515 5.807 3 15 [**+*******-****]
1 82 ASP 342.782 27.000 7 15 [******+***-****]
1 85 LEU 84.515 5.807 3 15 [**+*******-****]
1 90 ALA 233.264 15.854 12 15 [-**********+***]
1 127 ALA 0.000 0.000 . 0 "[ . 1 .]"
1 131 ASP 0.000 0.000 . 0 "[ . 1 .]"
1 138 GLU 342.782 27.000 7 15 [******+***-****]
1 141 PRO 425.679 33.275 9 15 [********+**-***]
1 142 VAL 280.043 19.341 15 15 [*-************+]
1 152 TYR 0.000 0.000 . 0 "[ . 1 .]"
1 156 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 160 GLY 280.043 19.341 15 15 [*-************+]
1 166 VAL 0.000 0.000 . 0 "[ . 1 .]"
1 167 LEU 0.000 0.000 . 0 "[ . 1 .]"
1 170 ALA 0.000 0.000 . 0 "[ . 1 .]"
1 171 PHE 0.000 0.000 . 0 "[ . 1 .]"
1 174 ARG 0.000 0.000 . 0 "[ . 1 .]"
1 175 TYR 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 13 LEU H 1 32 ASP O 2.000 . 2.200 15.386 15.072 15.530 13.330 14 15 [****-********+*] 3
2 1 19 ARG O 1 23 LEU H 2.000 . 2.200 9.710 9.360 10.003 7.803 7 15 [******+**-*****] 3
3 1 20 ASN O 1 24 TRP H 2.000 . 2.200 10.560 10.324 10.788 8.588 3 15 [**+*******-****] 3
4 1 22 PRO O 1 26 GLY H 2.000 . 2.200 10.384 10.153 10.658 8.458 14 15 [****-********+*] 3
5 1 62 GLU H 1 141 PRO O 2.000 . 2.200 30.579 21.312 35.475 33.275 9 15 [********+**-***] 3
6 1 58 GLU O 1 75 GLY H 2.000 . 2.200 14.724 12.973 15.720 13.520 2 15 [*+*********-***] 3
7 1 65 GLY O 1 76 PHE H 2.000 . 2.200 16.063 15.148 16.588 14.388 1 15 [+**********-***] 3
8 1 82 ASP H 1 138 GLU O 2.000 . 2.200 25.052 17.426 29.200 27.000 7 15 [******+***-****] 3
9 1 81 GLY O 1 85 LEU H 2.000 . 2.200 7.834 7.597 8.007 5.807 3 15 [**+*******-****] 3
10 1 67 ARG O 1 90 ALA H 2.000 . 2.200 17.751 17.545 18.054 15.854 12 15 [-**********+***] 3
11 1 127 ALA O 1 131 ASP H 2.000 . 2.200 2.043 1.977 2.141 . 0 0 "[ . 1 .]" 3
12 1 142 VAL H 1 160 GLY O 2.000 . 2.200 20.870 20.353 21.541 19.341 15 15 [*-************+] 3
13 1 152 TYR O 1 156 CYS H 2.000 . 2.200 2.002 1.932 2.037 . 0 0 "[ . 1 .]" 3
14 1 166 VAL O 1 170 ALA H 2.000 . 2.200 2.069 2.022 2.106 . 0 0 "[ . 1 .]" 3
15 1 167 LEU O 1 171 PHE H 2.000 . 2.200 2.026 2.003 2.051 . 0 0 "[ . 1 .]" 3
16 1 170 ALA O 1 174 ARG H 2.000 . 2.200 2.121 2.053 2.192 . 0 0 "[ . 1 .]" 3
17 1 171 PHE O 1 175 TYR H 2.000 . 2.200 1.981 1.924 2.091 . 0 0 "[ . 1 .]" 3
stop_
save_
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