NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
485347 |
2k2e   |
15702 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2k2e
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 390
_Distance_constraint_stats_list.Viol_count 4195
_Distance_constraint_stats_list.Viol_total 592941.375
_Distance_constraint_stats_list.Viol_max 33.190
_Distance_constraint_stats_list.Viol_rms 5.8108
_Distance_constraint_stats_list.Viol_average_all_restraints 3.8009
_Distance_constraint_stats_list.Viol_average_violations_only 7.0672
_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 31 HIS 688.387 24.165 4 20 [**-+****************]
1 32 ALA 61.321 3.573 14 20 [************-+******]
1 33 ILE 229.451 12.883 13 20 [*-**********+*******]
1 34 ALA 52.357 3.631 18 20 [**************-**+**]
1 35 PHE 142.657 5.373 18 20 [*-***************+**]
1 36 ALA 332.011 5.955 5 20 [****+******-********]
1 37 PRO 533.648 14.042 20 20 [*****-*************+]
1 38 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 VAL 602.263 17.492 4 20 [***+*************-**]
1 42 ALA 161.841 8.483 1 20 [+****-**************]
1 43 SER 1357.294 12.084 2 20 [-+******************]
1 44 TRP 336.126 6.946 11 20 [**********+***-*****]
1 46 VAL 170.275 7.162 5 20 [-***+***************]
1 47 GLN 217.156 8.081 2 20 [*+****************-*]
1 48 ARG 1029.039 14.285 19 20 [******************+*]
1 49 PRO 298.128 6.946 11 20 [**********+*****-***]
1 50 ALA 344.707 17.492 4 20 [***+************-***]
1 51 ASP 0.182 0.167 14 0 "[ . 1 . 2]"
1 52 ILE 1136.182 20.549 18 20 [******-**********+**]
1 53 THR 1150.237 12.636 19 20 [*********-********+*]
1 54 ALA 266.550 8.394 20 20 [************-******+]
1 55 SER 343.580 6.148 11 20 [**********+*-*******]
1 56 LEU 38.541 1.823 20 20 [*************-*****+]
1 57 LEU 1118.654 27.386 20 20 [************-******+]
1 58 GLN 32.371 1.823 20 20 [*****-*************+]
1 59 GLN 10.518 0.548 9 19 "[*****-**+**** ******]"
1 60 ALA 11.013 0.618 15 18 "[**************+**- 2]"
1 61 ALA 237.760 6.148 11 20 [**********+******-**]
1 62 GLY 546.929 9.000 20 20 [***-***************+]
1 63 LEU 530.920 12.636 19 20 [********-*********+*]
1 64 ALA 432.329 11.238 10 20 [**-******+**********]
1 65 GLU 0.197 0.066 12 0 "[ . 1 . 2]"
1 66 VAL 1380.869 20.549 18 20 [*****-***********+**]
1 67 VAL 20.568 1.427 20 18 "[** *-*********.****+]"
1 68 ARG 158.395 5.506 14 20 [****-********+******]
1 69 ASP 1337.834 23.605 11 20 [**********+***-*****]
1 70 PRO 42.681 4.670 17 19 "[** *-***********+***]"
1 71 LEU 274.016 9.119 14 20 [*************+-*****]
1 72 ALA 149.381 8.781 14 19 "[****-** *****+******]"
1 73 PHE 127.867 6.527 13 19 "[*** ********+*****-*]"
1 74 LEU 2246.787 33.190 19 20 [**-***************+*]
1 75 ASP 138.145 5.220 18 20 [************-****+**]
1 76 GLU 260.484 10.359 5 20 [****+*************-*]
1 77 PRO 1741.919 25.958 10 20 [*********+********-*]
1 78 GLU 1175.467 30.712 17 20 [**************-*+***]
1 79 ALA 194.108 8.060 1 20 [+******-************]
1 80 GLY 8.958 1.102 10 10 "[ * *.* -*+* **. * 2]"
1 81 ALA 2210.065 22.309 1 20 [+*******-***********]
1 82 GLY 39.473 3.832 11 16 "[* **.***-1+******* *]"
1 83 ALA 518.623 17.782 16 20 [********-******+****]
1 84 ARG 114.341 8.060 1 20 [+*-*****************]
1 106 GLU 0.332 0.280 13 0 "[ . 1 . 2]"
1 107 GLN 0.504 0.084 13 0 "[ . 1 . 2]"
1 108 VAL 1722.669 17.847 15 20 [***********-**+*****]
1 109 ARG 1565.075 20.471 10 20 [*********+*-********]
1 110 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 111 LEU 634.036 17.504 7 20 [******+*************]
1 112 LEU 4149.378 25.958 10 20 [******-**+**********]
1 113 ALA 437.587 13.735 9 20 [****-***+***********]
1 114 MET 1394.140 16.829 10 20 [*********+**-*******]
1 115 GLY 597.485 18.371 7 20 [******+*****-*******]
1 116 VAL 1318.048 18.915 2 20 [*+****************-*]
1 117 GLY 137.817 7.285 12 20 [********-**+********]
1 118 VAL 398.044 22.688 2 20 [*+****************-*]
1 119 GLU 67.935 3.300 9 20 [********+***********]
1 120 ALA 64.616 3.936 9 20 [********+*****-*****]
1 121 MET 1183.306 23.605 11 20 [**********+*****-***]
1 122 ASP 218.343 11.432 19 20 [-*****************+*]
1 123 THR 514.847 11.281 9 20 [***-****+***********]
1 124 GLN 1.030 0.078 8 0 "[ . 1 . 2]"
1 125 ALA 2.707 0.700 12 1 "[ . 1 + . 2]"
1 126 ALA 18.824 1.187 17 20 [***-************+***]
1 127 ALA 1107.152 33.190 19 20 [*****-************+*]
1 128 ARG 236.218 9.020 19 20 [************-*****+*]
1 129 THR 578.167 33.047 19 20 [***********-******+*]
1 130 TYR 455.091 24.295 19 20 [***-**************+*]
1 131 ASN 1347.900 30.712 17 20 [****************+*-*]
1 132 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 133 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 134 MET 1118.625 18.618 1 20 [+**********-********]
1 135 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 136 GLU 3078.365 19.517 15 20 [***********-**+*****]
1 137 GLY 658.596 17.504 7 20 [******+***********-*]
1 138 ARG 1141.460 13.845 7 20 [******+****-********]
1 139 ARG 1122.555 13.735 9 20 [*-******+***********]
1 140 VAL 1292.516 11.432 19 20 [***********-******+*]
1 141 VAL 1252.605 12.200 14 20 [*************+***-**]
1 142 VAL 145.896 6.566 19 20 [**************-***+*]
1 143 ALA 453.171 12.114 9 20 [********+*********-*]
1 144 LEU 248.132 6.370 5 20 [****+*********-*****]
1 145 LEU 664.116 8.248 19 20 [*-****************+*]
1 146 PRO 1267.970 18.371 7 20 [******+*************]
1 147 ASP 505.648 14.042 20 20 [****-**************+]
1 148 GLY 79.633 4.278 10 20 [*********+****-*****]
1 149 ASP 199.997 6.396 4 20 [***+**-*************]
1 150 SER 291.391 7.455 11 20 [****-*****+*********]
1 151 LEU 334.948 12.883 13 20 [*****-******+*******]
1 152 GLU 312.924 6.586 4 20 [***+*-**************]
1 153 HIS 413.396 12.570 18 20 [********-********+**]
1 154 HIS 966.493 27.386 20 20 [*****************-*+]
1 155 HIS 468.194 24.165 4 20 [***+****-***********]
1 156 HIS 301.768 6.586 4 20 [***+*-**************]
1 157 HIS 61.047 4.328 19 19 "[***** ******-*****+*]"
1 158 HIS 198.170 12.570 18 20 [************-****+**]
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 35 PHE H 1 36 ALA H 1.800 . 3.500 4.391 4.359 4.424 0.924 14 20 [***********-*+******] 1
2 1 38 GLU H 1 39 GLY H 1.800 . 5.000 3.189 1.867 4.117 . 0 0 "[ . 1 . 2]" 1
3 1 50 ALA H 1 51 ASP H 1.800 . 5.000 2.336 2.182 2.512 . 0 0 "[ . 1 . 2]" 1
4 1 51 ASP H 1 52 ILE H 1.800 . 5.000 2.444 2.177 3.245 . 0 0 "[ . 1 . 2]" 1
5 1 52 ILE H 1 53 THR H 1.800 . 5.000 4.395 4.005 4.524 . 0 0 "[ . 1 . 2]" 1
6 1 58 GLN H 1 59 GLN H 1.800 . 5.000 2.644 2.535 2.728 . 0 0 "[ . 1 . 2]" 1
7 1 62 GLY H 1 63 LEU H 1.800 . 5.000 2.519 2.331 2.691 . 0 0 "[ . 1 . 2]" 1
8 1 67 VAL H 1 68 ARG H 1.800 . 3.200 3.980 2.269 4.627 1.427 20 16 "[** *-** ******. ***+]" 1
9 1 71 LEU H 1 72 ALA H 1.800 . 3.200 2.408 2.095 2.818 . 0 0 "[ . 1 . 2]" 1
10 1 74 LEU H 1 75 ASP H 1.800 . 5.000 3.360 1.929 4.587 . 0 0 "[ . 1 . 2]" 1
11 1 75 ASP H 1 76 GLU H 1.800 . 5.000 3.331 1.990 4.591 . 0 0 "[ . 1 . 2]" 1
12 1 78 GLU H 1 79 ALA H 1.800 . 5.000 3.598 1.985 4.568 . 0 0 "[ . 1 . 2]" 1
13 1 79 ALA H 1 80 GLY H 1.800 . 3.500 3.457 2.103 4.602 1.102 10 10 "[ * *.* -*+* **. * 2]" 1
14 1 80 GLY H 1 81 ALA H 1.800 . 5.000 3.503 1.974 4.576 . 0 0 "[ . 1 . 2]" 1
15 1 82 GLY H 1 83 ALA H 1.800 . 3.500 3.416 2.043 4.617 1.117 8 8 "[* * .* +-1 * ** 2]" 1
16 1 83 ALA H 1 84 ARG H 1.800 . 3.500 3.416 2.108 4.572 1.072 8 8 "[** * +*1*- . *]" 1
17 1 106 GLU H 1 107 GLN H 1.800 . 3.500 2.526 2.076 2.863 . 0 0 "[ . 1 . 2]" 1
18 1 107 GLN H 1 108 VAL H 1.800 . 3.500 2.389 2.160 2.624 . 0 0 "[ . 1 . 2]" 1
19 1 116 VAL H 1 117 GLY H 1.800 . 5.000 4.354 4.251 4.510 . 0 0 "[ . 1 . 2]" 1
20 1 118 VAL H 1 119 GLU H 1.800 . 5.000 4.404 4.290 4.505 . 0 0 "[ . 1 . 2]" 1
21 1 126 ALA H 1 127 ALA H 1.800 . 3.200 2.667 2.574 2.756 . 0 0 "[ . 1 . 2]" 1
22 1 127 ALA H 1 128 ARG H 1.800 . 3.200 2.707 2.599 2.836 . 0 0 "[ . 1 . 2]" 1
23 1 128 ARG H 1 129 THR H 1.800 . 3.200 2.718 2.593 2.809 . 0 0 "[ . 1 . 2]" 1
24 1 131 ASN H 1 132 ILE H 1.800 . 3.200 2.713 2.573 2.825 . 0 0 "[ . 1 . 2]" 1
25 1 132 ILE H 1 133 LEU H 1.800 . 3.200 2.735 2.590 2.841 . 0 0 "[ . 1 . 2]" 1
26 1 133 LEU H 1 134 MET H 1.800 . 3.200 2.614 2.529 2.761 . 0 0 "[ . 1 . 2]" 1
27 1 134 MET H 1 135 ALA H 1.800 . 3.200 2.640 2.536 2.767 . 0 0 "[ . 1 . 2]" 1
28 1 135 ALA H 1 136 GLU H 1.800 . 3.500 2.536 2.354 2.622 . 0 0 "[ . 1 . 2]" 1
29 1 143 ALA H 1 144 LEU H 1.800 . 5.000 4.200 4.081 4.316 . 0 0 "[ . 1 . 2]" 1
30 1 144 LEU H 1 145 LEU H 1.800 . 3.200 4.411 4.323 4.509 1.309 1 20 [+-******************] 1
31 1 147 ASP H 1 148 GLY H 1.800 . 3.200 3.923 2.383 4.639 1.439 11 14 "[ * ** ***+***-** *2]" 1
32 1 148 GLY H 1 149 ASP H 1.800 . 3.200 1.942 1.525 2.916 0.275 19 0 "[ . 1 . 2]" 1
33 1 149 ASP H 1 150 SER H 1.800 . 3.200 3.319 2.022 4.633 1.433 11 8 "[****. 1+ * - * 2]" 1
34 1 150 SER H 1 151 LEU H 1.800 . 4.000 3.509 1.538 4.638 0.638 15 2 "[ . 1 + - 2]" 1
35 1 151 LEU H 1 152 GLU H 1.800 . 4.000 3.443 2.264 4.573 0.573 20 3 "[ .- 1 *. +]" 1
36 1 152 GLU H 1 153 HIS H 1.800 . 3.200 4.110 2.412 4.615 1.415 5 16 "[ ***+***** * **-***]" 1
37 1 153 HIS H 1 154 HIS H 1.800 . 3.200 4.057 2.539 4.576 1.376 8 17 "[ * ****+*********- *]" 1
38 1 154 HIS H 1 155 HIS H 1.800 . 3.200 3.222 2.059 4.622 1.422 10 7 "[ **. +*- * * 2]" 1
39 1 156 HIS H 1 157 HIS H 1.800 . 3.200 3.329 1.859 4.567 1.367 9 8 "[ * . *+1 *.* **-]" 1
40 1 157 HIS H 1 158 HIS H 1.800 . 3.200 3.105 1.763 4.555 1.355 18 9 "[* . * * *- * +**]" 1
41 1 133 LEU H 1 135 ALA H 1.800 . 5.000 4.179 3.994 4.383 . 0 0 "[ . 1 . 2]" 1
42 1 134 MET H 1 136 GLU H 1.800 . 5.000 3.906 3.709 4.090 . 0 0 "[ . 1 . 2]" 1
43 1 31 HIS HA 1 32 ALA H 1.800 . 3.500 2.474 2.341 2.729 . 0 0 "[ . 1 . 2]" 1
44 1 32 ALA HA 1 33 ILE H 1.800 . 3.500 2.204 2.102 2.295 . 0 0 "[ . 1 . 2]" 1
45 1 33 ILE HA 1 34 ALA H 1.800 . 3.500 2.207 2.109 2.372 . 0 0 "[ . 1 . 2]" 1
46 1 34 ALA HA 1 35 PHE H 1.800 . 3.500 2.178 2.150 2.211 . 0 0 "[ . 1 . 2]" 1
47 1 42 ALA HA 1 43 SER H 1.800 . 2.700 2.201 2.122 2.432 . 0 0 "[ . 1 . 2]" 1
48 1 43 SER HA 1 44 TRP H 1.800 . 3.500 2.164 2.107 2.289 . 0 0 "[ . 1 . 2]" 1
49 1 47 GLN HA 1 48 ARG H 1.800 . 2.700 3.433 3.191 3.558 0.858 4 18 "[***+********* ****-2]" 1
50 1 49 PRO HA 1 50 ALA H 1.800 . 2.700 3.339 2.972 3.524 0.824 11 18 "[*********1+** **-***]" 1
51 1 51 ASP HA 1 52 ILE H 1.800 . 3.500 3.229 2.450 3.446 . 0 0 "[ . 1 . 2]" 1
52 1 52 ILE HA 1 53 THR H 1.800 . 2.700 2.131 2.095 2.191 . 0 0 "[ . 1 . 2]" 1
53 1 53 THR HA 1 54 ALA H 1.800 . 2.700 2.478 2.337 2.596 . 0 0 "[ . 1 . 2]" 1
54 1 54 ALA HA 1 55 SER H 1.800 . 2.700 3.529 3.482 3.595 0.895 20 20 [************-******+] 1
55 1 55 SER HA 1 56 LEU H 1.800 . 2.700 3.534 3.506 3.555 0.855 18 20 [**-**************+**] 1
56 1 58 GLN HA 1 59 GLN H 1.800 . 3.000 3.526 3.498 3.548 0.548 9 19 "[*****-**+**** ******]" 1
57 1 60 ALA HA 1 61 ALA H 1.800 . 2.900 3.451 3.312 3.518 0.618 15 18 "[**************+**- 2]" 1
58 1 61 ALA HA 1 62 GLY H 1.800 . 3.500 3.332 3.216 3.443 . 0 0 "[ . 1 . 2]" 1
59 1 65 GLU HA 1 66 VAL H 1.800 . 3.500 2.583 2.122 3.566 0.066 12 0 "[ . 1 . 2]" 1
60 1 66 VAL HA 1 67 VAL H 1.800 . 2.700 2.380 2.119 3.522 0.822 19 3 "[ . - 1 .* +2]" 1
61 1 72 ALA HA 1 73 PHE H 1.800 . 2.700 2.596 2.146 3.560 0.860 20 5 "[ - 1 **. * +]" 1
62 1 107 GLN HA 1 108 VAL H 1.800 . 3.500 3.506 3.353 3.584 0.084 13 0 "[ . 1 . 2]" 1
63 1 111 LEU HA 1 112 LEU H 1.800 . 2.700 3.536 3.517 3.559 0.859 12 20 [******-****+********] 1
64 1 113 ALA HA 1 114 MET H 1.800 . 2.700 3.463 3.366 3.510 0.810 2 20 [*+**-***************] 1
65 1 114 MET HA 1 115 GLY H 1.800 . 2.700 3.434 3.307 3.533 0.833 7 20 [******+*****-*******] 1
66 1 119 GLU HA 1 120 ALA H 1.800 . 3.500 2.174 2.126 2.259 . 0 0 "[ . 1 . 2]" 1
67 1 120 ALA HA 1 121 MET H 1.800 . 2.700 2.144 2.118 2.177 . 0 0 "[ . 1 . 2]" 1
68 1 121 MET HA 1 122 ASP H 1.800 . 3.500 2.600 2.391 2.703 . 0 0 "[ . 1 . 2]" 1
69 1 122 ASP HA 1 123 THR H 1.800 . 2.700 2.362 2.260 2.525 . 0 0 "[ . 1 . 2]" 1
70 1 123 THR HA 1 124 GLN H 1.800 . 3.500 3.551 3.517 3.578 0.078 8 0 "[ . 1 . 2]" 1
71 1 136 GLU HA 1 137 GLY H 1.800 . 3.500 3.445 3.292 3.530 0.030 2 0 "[ . 1 . 2]" 1
72 1 137 GLY HA3 1 138 ARG H 1.800 . 3.500 3.479 3.348 3.559 0.059 17 0 "[ . 1 . 2]" 1
73 1 137 GLY HA2 1 138 ARG H 1.800 . 3.500 2.888 2.148 3.159 . 0 0 "[ . 1 . 2]" 1
74 1 138 ARG HA 1 139 ARG H 1.800 . 2.700 2.320 2.173 2.453 . 0 0 "[ . 1 . 2]" 1
75 1 139 ARG HA 1 140 VAL H 1.800 . 2.900 2.232 2.095 2.759 . 0 0 "[ . 1 . 2]" 1
76 1 140 VAL HA 1 141 VAL H 1.800 . 2.700 2.160 2.105 2.205 . 0 0 "[ . 1 . 2]" 1
77 1 141 VAL HA 1 142 VAL H 1.800 . 3.500 2.242 2.193 2.320 . 0 0 "[ . 1 . 2]" 1
78 1 142 VAL HA 1 143 ALA H 1.800 . 3.500 2.145 2.120 2.172 . 0 0 "[ . 1 . 2]" 1
79 1 156 HIS HA 1 157 HIS H 1.800 . 3.500 2.798 2.134 3.551 0.051 5 0 "[ . 1 . 2]" 1
80 1 49 PRO HA 1 51 ASP H 1.800 . 5.000 3.693 3.234 3.957 . 0 0 "[ . 1 . 2]" 1
81 1 66 VAL HA 1 68 ARG H 1.800 . 5.000 5.416 3.622 6.415 1.415 17 11 "[** *- *** * . +* *]" 1
82 1 73 PHE HA 1 75 ASP H 1.800 . 5.000 5.067 3.235 6.770 1.770 5 10 "[* +* ***- .** *]" 1
83 1 106 GLU HA 1 108 VAL H 1.800 . 5.000 4.499 3.915 5.280 0.280 13 0 "[ . 1 . 2]" 1
84 1 117 GLY QA 1 119 GLU H 1.800 . 5.000 5.093 4.820 5.533 0.533 9 1 "[ . +1 . 2]" 1
85 1 69 ASP HA 1 72 ALA H 1.800 . 5.000 6.370 3.804 7.890 2.890 1 13 "[+ **. - ******** *]" 1
86 1 75 ASP HA 1 78 GLU H 1.800 . 5.000 7.576 5.458 9.008 4.008 18 19 [****.**********-*+**] 1
87 1 79 ALA HA 1 82 GLY H 1.800 . 5.000 6.602 4.770 8.832 3.832 11 15 "[* *.****1+**-**** *]" 1
88 1 125 ALA HA 1 128 ARG H 1.800 . 5.000 3.595 3.401 3.791 . 0 0 "[ . 1 . 2]" 1
89 1 129 THR HA 1 132 ILE H 1.800 . 5.000 3.377 3.138 3.632 . 0 0 "[ . 1 . 2]" 1
90 1 130 TYR HA 1 133 LEU H 1.800 . 5.000 3.557 3.415 3.717 . 0 0 "[ . 1 . 2]" 1
91 1 131 ASN HA 1 134 MET H 1.800 . 3.500 3.606 3.305 4.061 0.561 19 1 "[ . 1 . +2]" 1
92 1 145 LEU HA 1 148 GLY H 1.800 . 5.000 8.013 6.816 9.278 4.278 10 20 [*********+*******-**] 1
93 1 146 PRO HA 1 149 ASP H 1.800 . 5.000 6.760 2.798 8.093 3.093 8 18 "[ *****-+********* **]" 1
94 1 147 ASP HA 1 150 SER H 1.800 . 5.000 6.658 4.690 9.157 4.157 1 13 "[+***. * *1* *-*** *]" 1
95 1 153 HIS HA 1 156 HIS H 1.800 . 5.000 7.038 4.649 8.415 3.415 4 18 "[***+* * *******-****]" 1
96 1 154 HIS HA 1 157 HIS H 1.800 . 5.000 7.060 4.604 9.328 4.328 19 17 "[***** ***1****.*-*+*]" 1
97 1 74 LEU HA 1 78 GLU H 1.800 . 5.000 9.253 6.227 12.834 7.834 6 20 [***-*+**************] 1
98 1 132 ILE HA 1 136 GLU H 1.800 . 5.000 4.440 4.026 4.727 . 0 0 "[ . 1 . 2]" 1
99 1 145 LEU HA 1 149 ASP H 1.800 . 5.000 8.943 6.526 10.269 5.269 10 20 [*********+*******-**] 1
100 1 146 PRO HA 1 150 SER H 1.800 . 5.000 9.137 4.658 12.455 7.455 11 19 "[**********+**-*** **]" 1
101 1 147 ASP HA 1 151 LEU H 1.800 . 5.000 8.716 5.171 11.231 6.231 1 19 [+***-****1**********] 1
102 1 149 ASP HA 1 153 HIS H 1.800 . 5.000 8.566 4.878 11.396 6.396 4 19 "[ **+-***************]" 1
103 1 154 HIS HA 1 158 HIS H 1.800 . 5.000 8.796 6.100 11.748 6.748 18 20 [*****-***********+**] 1
104 1 31 HIS HB3 1 32 ALA H 1.800 . 5.000 3.595 2.461 3.899 . 0 0 "[ . 1 . 2]" 1
105 1 31 HIS HB2 1 32 ALA H 1.800 . 5.000 2.516 2.029 4.102 . 0 0 "[ . 1 . 2]" 1
106 1 33 ILE HB 1 34 ALA H 1.800 . 5.000 2.844 2.412 3.178 . 0 0 "[ . 1 . 2]" 1
107 1 43 SER HB3 1 44 TRP H 1.800 . 5.000 3.684 2.788 4.271 . 0 0 "[ . 1 . 2]" 1
108 1 43 SER HB2 1 44 TRP H 1.800 . 5.000 3.940 2.772 4.444 . 0 0 "[ . 1 . 2]" 1
109 1 51 ASP HB3 1 52 ILE H 1.800 . 5.000 4.098 2.997 4.408 . 0 0 "[ . 1 . 2]" 1
110 1 51 ASP HB2 1 52 ILE H 1.800 . 5.000 3.527 2.973 4.515 . 0 0 "[ . 1 . 2]" 1
111 1 53 THR HB 1 54 ALA H 1.800 . 5.000 2.667 2.057 3.676 . 0 0 "[ . 1 . 2]" 1
112 1 55 SER QB 1 56 LEU H 1.800 . 5.000 2.629 2.367 3.380 . 0 0 "[ . 1 . 2]" 1
113 1 58 GLN HB3 1 59 GLN H 1.800 . 5.000 3.594 2.664 3.778 . 0 0 "[ . 1 . 2]" 1
114 1 58 GLN HB2 1 59 GLN H 1.800 . 5.000 2.701 2.481 3.831 . 0 0 "[ . 1 . 2]" 1
115 1 60 ALA MB 1 61 ALA H 1.800 . 5.000 2.876 2.648 3.223 . 0 0 "[ . 1 . 2]" 1
116 1 66 VAL HB 1 67 VAL H 1.800 . 5.000 3.933 2.684 4.418 . 0 0 "[ . 1 . 2]" 1
117 1 75 ASP HB3 1 76 GLU H 1.800 . 5.000 3.736 2.090 4.261 . 0 0 "[ . 1 . 2]" 1
118 1 75 ASP HB2 1 76 GLU H 1.800 . 5.000 3.646 2.039 4.576 . 0 0 "[ . 1 . 2]" 1
119 1 78 GLU QB 1 79 ALA H 1.800 . 5.000 2.972 2.009 3.747 . 0 0 "[ . 1 . 2]" 1
120 1 79 ALA MB 1 80 GLY H 1.800 . 5.000 3.036 1.924 3.676 . 0 0 "[ . 1 . 2]" 1
121 1 83 ALA MB 1 84 ARG H 1.800 . 5.000 2.908 1.929 3.599 . 0 0 "[ . 1 . 2]" 1
122 1 110 PRO QB 1 111 LEU H 1.800 . 4.500 2.762 2.393 3.233 . 0 0 "[ . 1 . 2]" 1
123 1 112 LEU HB3 1 113 ALA H 1.800 . 5.000 3.652 2.654 3.882 . 0 0 "[ . 1 . 2]" 1
124 1 112 LEU HB2 1 113 ALA H 1.800 . 5.000 2.815 2.559 3.815 . 0 0 "[ . 1 . 2]" 1
125 1 113 ALA MB 1 114 MET H 1.800 . 5.000 2.830 2.640 3.106 . 0 0 "[ . 1 . 2]" 1
126 1 119 GLU HB3 1 120 ALA H 1.800 . 5.000 3.386 2.822 4.114 . 0 0 "[ . 1 . 2]" 1
127 1 119 GLU HB2 1 120 ALA H 1.800 . 5.000 4.230 3.884 4.587 . 0 0 "[ . 1 . 2]" 1
128 1 125 ALA MB 1 126 ALA H 1.800 . 5.000 2.533 2.385 2.679 . 0 0 "[ . 1 . 2]" 1
129 1 126 ALA MB 1 127 ALA H 1.800 . 5.000 2.500 2.363 2.640 . 0 0 "[ . 1 . 2]" 1
130 1 132 ILE HB 1 133 LEU H 1.800 . 4.000 2.408 2.300 2.534 . 0 0 "[ . 1 . 2]" 1
131 1 139 ARG QB 1 140 VAL H 1.800 . 5.000 3.727 3.435 4.001 . 0 0 "[ . 1 . 2]" 1
132 1 144 LEU QB 1 145 LEU H 1.800 . 4.500 3.138 2.879 3.353 . 0 0 "[ . 1 . 2]" 1
133 1 150 SER QB 1 151 LEU H 1.800 . 5.000 3.081 1.952 3.907 . 0 0 "[ . 1 . 2]" 1
134 1 31 HIS HD2 1 32 ALA H 1.800 . 5.500 4.060 2.296 5.930 0.430 6 0 "[ . 1 . 2]" 1
135 1 33 ILE MG 1 34 ALA H 1.800 . 5.500 3.588 3.490 3.709 . 0 0 "[ . 1 . 2]" 1
136 1 37 PRO QD 1 38 GLU H 1.800 . 5.500 2.961 2.375 4.955 . 0 0 "[ . 1 . 2]" 1
137 1 47 GLN HG3 1 48 ARG H 1.800 . 5.500 4.517 3.564 5.424 . 0 0 "[ . 1 . 2]" 1
138 1 47 GLN HG2 1 48 ARG H 1.800 . 5.500 4.909 4.267 5.270 . 0 0 "[ . 1 . 2]" 1
139 1 49 PRO QD 1 50 ALA H 1.800 . 5.500 2.950 2.577 3.604 . 0 0 "[ . 1 . 2]" 1
140 1 53 THR MG 1 54 ALA H 1.800 . 5.500 2.983 1.768 3.652 0.032 20 0 "[ . 1 . 2]" 1
141 1 57 LEU QD 1 58 GLN H 1.800 . 5.500 4.118 4.073 4.223 . 0 0 "[ . 1 . 2]" 1
142 1 58 GLN QG 1 59 GLN H 1.800 . 5.500 4.067 3.884 4.165 . 0 0 "[ . 1 . 2]" 1
143 1 66 VAL QG 1 67 VAL H 1.800 . 5.500 2.898 1.872 3.436 . 0 0 "[ . 1 . 2]" 1
144 1 112 LEU QD 1 113 ALA H 1.800 . 5.500 4.128 3.984 4.235 . 0 0 "[ . 1 . 2]" 1
145 1 114 MET QG 1 115 GLY H 1.800 . 5.500 4.152 3.950 4.263 . 0 0 "[ . 1 . 2]" 1
146 1 128 ARG QG 1 129 THR H 1.800 . 5.500 3.754 3.144 4.161 . 0 0 "[ . 1 . 2]" 1
147 1 130 TYR HD1 1 131 ASN H 1.800 . 5.000 5.317 5.143 5.436 0.436 14 0 "[ . 1 . 2]" 1
148 1 130 TYR HD2 1 131 ASN H 1.800 . 5.000 3.471 3.092 4.128 . 0 0 "[ . 1 . 2]" 1
149 1 131 ASN QD 1 132 ILE H 1.800 . 5.500 4.519 3.430 5.147 . 0 0 "[ . 1 . 2]" 1
150 1 132 ILE MD 1 133 LEU H 1.800 . 5.500 4.416 4.309 4.573 . 0 0 "[ . 1 . 2]" 1
151 1 136 GLU QG 1 137 GLY H 1.800 . 5.000 4.060 3.480 4.333 . 0 0 "[ . 1 . 2]" 1
152 1 138 ARG QG 1 139 ARG H 1.800 . 5.000 2.978 2.007 4.587 . 0 0 "[ . 1 . 2]" 1
153 1 139 ARG QG 1 140 VAL H 1.800 . 5.500 4.436 3.768 4.800 . 0 0 "[ . 1 . 2]" 1
154 1 141 VAL QG 1 142 VAL H 1.800 . 5.500 2.410 2.176 2.594 . 0 0 "[ . 1 . 2]" 1
155 1 144 LEU HG 1 145 LEU H 1.800 . 5.500 5.090 4.999 5.162 . 0 0 "[ . 1 . 2]" 1
156 1 152 GLU QG 1 153 HIS H 1.800 . 5.500 3.627 2.273 4.487 . 0 0 "[ . 1 . 2]" 1
157 1 55 SER H 1 56 LEU QB 1.800 . 5.500 4.756 4.577 4.859 . 0 0 "[ . 1 . 2]" 1
158 1 108 VAL H 1 109 ARG QD 1.800 . 5.500 6.011 4.728 6.814 1.314 6 12 "[* *.+ *** -**. * **]" 1
159 1 118 VAL H 1 119 GLU QB 1.800 . 5.500 5.753 4.716 6.040 0.540 1 2 "[+ . 1 . -2]" 1
160 1 129 THR H 1 130 TYR QD 1.800 . 5.000 6.229 6.023 6.372 1.372 20 20 [**-****************+] 1
161 1 49 PRO QB 1 51 ASP H 1.800 . 5.000 4.778 4.465 5.167 0.167 14 0 "[ . 1 . 2]" 1
162 1 56 LEU QB 1 58 GLN H 1.800 . 5.500 4.733 4.538 4.805 . 0 0 "[ . 1 . 2]" 1
163 1 64 ALA MB 1 66 VAL H 1.800 . 5.000 4.863 3.239 6.061 1.061 15 6 "[ - . * 1* * + * 2]" 1
164 1 69 ASP QB 1 71 LEU H 1.800 . 5.500 4.698 3.407 6.308 0.808 3 3 "[ + . * - 2]" 1
165 1 70 PRO QB 1 72 ALA H 1.800 . 5.500 4.043 2.445 5.513 0.013 18 0 "[ . 1 . 2]" 1
166 1 81 ALA MB 1 83 ALA H 1.800 . 5.500 4.509 2.593 6.278 0.778 3 2 "[ + . -1 . 2]" 1
167 1 109 ARG QB 1 111 LEU H 1.800 . 5.500 4.626 4.363 4.874 . 0 0 "[ . 1 . 2]" 1
168 1 116 VAL HB 1 118 VAL H 1.800 . 5.000 5.147 4.412 5.962 0.962 9 5 "[ * * +1 * . -2]" 1
169 1 153 HIS QB 1 155 HIS H 1.800 . 5.500 4.180 2.568 6.134 0.634 15 1 "[ . 1 + 2]" 1
170 1 33 ILE MG 1 35 PHE H 1.800 . 5.500 6.177 5.873 6.485 0.985 19 17 "[*-*** ****** ****+*]" 1
171 1 66 VAL QG 1 68 ARG H 1.800 . 5.000 4.248 1.795 5.713 0.713 17 1 "[ . 1 . + 2]" 1
172 1 138 ARG QG 1 140 VAL H 1.800 . 5.500 5.087 3.876 6.730 1.230 6 3 "[ .+ 1 - * 2]" 1
173 1 116 VAL HB 1 119 GLU H 1.800 . 5.000 7.970 7.744 8.300 3.300 9 20 [********+******-****] 1
174 1 43 SER HG 1 46 VAL H 1.800 . 5.500 8.188 5.483 9.415 3.915 5 19 "[-* *+***************]" 1
175 1 43 SER HG 1 47 GLN H 1.800 . 5.500 11.938 9.148 13.581 8.081 2 20 [*+-*****************] 1
176 1 152 GLU QG 1 156 HIS H 1.800 . 5.500 8.366 4.504 11.860 6.360 18 18 "[** ** *******-***+**]" 1
177 1 74 LEU HA 1 77 PRO QB 1.800 . 5.000 8.502 3.337 10.492 5.492 19 18 "[** **** **-*******+*]" 1
178 1 75 ASP HA 1 78 GLU QB 1.800 . 5.000 8.670 4.976 10.220 5.220 18 19 [*-**.************+**] 1
179 1 76 GLU HA 1 79 ALA MB 1.800 . 5.000 7.259 4.307 9.282 4.282 18 18 "[****** ********* +*-]" 1
180 1 78 GLU HA 1 81 ALA MB 1.800 . 5.000 7.104 2.594 9.318 4.318 18 16 "[* * ********* -**+ *]" 1
181 1 126 ALA HA 1 129 THR HB 1.800 . 5.000 3.028 2.618 4.425 . 0 0 "[ . 1 . 2]" 1
182 1 130 TYR HA 1 133 LEU QB 1.800 . 5.000 2.886 2.618 3.271 . 0 0 "[ . 1 . 2]" 1
183 1 131 ASN HA 1 134 MET QB 1.800 . 5.500 2.652 2.253 3.714 . 0 0 "[ . 1 . 2]" 1
184 1 143 ALA HA 1 146 PRO QB 1.800 . 5.000 9.392 8.626 10.364 5.364 3 20 [**+***************-*] 1
185 1 144 LEU HA 1 147 ASP QB 1.800 . 5.000 9.032 7.266 10.375 5.375 20 20 [**************-****+] 1
186 1 147 ASP HA 1 150 SER QB 1.800 . 5.000 7.286 4.295 9.368 4.368 13 18 "[****- ***1**+*******]" 1
187 1 150 SER HA 1 153 HIS QB 1.800 . 5.500 7.916 4.753 9.572 4.072 8 17 "[ -*****+** ***.*****]" 1
188 1 151 LEU HA 1 154 HIS QB 1.800 . 5.500 8.703 3.336 10.442 4.942 20 19 "[ **-***************+]" 1
189 1 152 GLU HA 1 155 HIS QB 1.800 . 5.000 8.490 3.717 10.505 5.505 18 18 "[ ******-*********+ *]" 1
190 1 153 HIS HA 1 156 HIS QB 1.800 . 5.500 7.178 4.399 9.458 3.958 4 16 "[***+* * ***** * -***]" 1
191 1 74 LEU HA 1 77 PRO QD 1.800 . 5.000 6.663 4.489 8.027 3.027 19 17 "[ *-**** ***** ****+*]" 1
192 1 125 ALA HA 1 128 ARG QG 1.800 . 5.000 4.299 3.043 5.122 0.122 16 0 "[ . 1 . 2]" 1
193 1 129 THR HA 1 132 ILE MD 1.800 . 5.000 2.387 1.931 4.073 . 0 0 "[ . 1 . 2]" 1
194 1 131 ASN HA 1 134 MET ME 1.800 . 5.500 2.334 2.054 3.096 . 0 0 "[ . 1 . 2]" 1
195 1 131 ASN HA 1 134 MET QG 1.800 . 5.500 4.383 1.908 4.968 . 0 0 "[ . 1 . 2]" 1
196 1 44 TRP H 1 47 GLN H 1.800 . 5.000 8.686 7.775 9.149 4.149 9 20 [********+*******-***] 1
197 1 54 ALA H 1 62 GLY H 1.800 . 5.000 12.894 12.621 13.394 8.394 20 20 [******-************+] 1
198 1 73 PHE H 1 76 GLU H 1.800 . 5.000 7.550 4.912 10.244 5.244 13 17 "[*** ****-***+ .*****]" 1
199 1 112 LEU H 1 137 GLY H 1.800 . 5.500 21.718 20.166 22.844 17.344 7 20 [******+***********-*] 1
200 1 112 LEU H 1 139 ARG H 1.800 . 5.000 15.990 15.446 17.008 12.008 7 20 [******+******-******] 1
201 1 114 MET H 1 139 ARG H 1.800 . 5.500 15.009 14.352 16.240 10.740 9 20 [********+*******-***] 1
202 1 114 MET H 1 141 VAL H 1.800 . 5.000 13.361 12.828 14.277 9.277 7 20 [******+***-*********] 1
203 1 117 GLY H 1 143 ALA H 1.800 . 5.000 11.774 11.302 12.285 7.285 12 20 [***********+**-*****] 1
204 1 53 THR HA 1 62 GLY H 1.800 . 5.000 13.583 13.182 14.000 9.000 20 20 [**************-****+] 1
205 1 111 LEU HA 1 137 GLY H 1.800 . 4.000 20.698 19.932 21.504 17.504 7 20 [******+***********-*] 1
206 1 113 ALA HA 1 139 ARG H 1.800 . 5.000 17.237 16.549 18.735 13.735 9 20 [********+*******-***] 1
207 1 35 PHE H 1 44 TRP HA 1.800 . 5.000 9.451 8.813 10.373 5.373 18 20 [****************-+**] 1
208 1 74 LEU H 1 127 ALA HA 1.800 . 5.000 34.211 24.595 38.190 33.190 19 20 [*****-************+*] 1
209 1 112 LEU H 1 138 ARG HA 1.800 . 5.000 18.010 17.270 18.845 13.845 7 20 [*-****+*************] 1
210 1 114 MET H 1 140 VAL HA 1.800 . 5.000 13.610 13.050 14.517 9.517 7 20 [******+***-*********] 1
211 1 34 ALA HA 1 44 TRP HA 1.800 . 5.000 7.618 6.963 8.631 3.631 18 20 [**************-**+**] 1
212 1 41 VAL HA 1 50 ALA HA 1.800 . 5.000 21.597 20.263 22.492 17.492 4 20 [***+*************-**] 1
213 1 43 SER HA 1 48 ARG HA 1.800 . 5.000 13.782 12.529 14.573 9.573 13 20 [*********-**+*******] 1
214 1 53 THR HA 1 63 LEU HA 1.800 . 5.000 16.453 15.507 17.636 12.636 19 20 [******-***********+*] 1
215 1 55 SER HA 1 61 ALA HA 1.800 . 5.000 10.475 9.856 10.715 5.715 7 20 [******+************-] 1
216 1 115 GLY QA 1 143 ALA HA 1.800 . 5.000 16.493 15.868 17.114 12.114 9 20 [********+*********-*] 1
217 1 36 ALA MB 1 43 SER H 1.800 . 5.000 9.936 9.335 10.253 5.253 19 20 [*************-****+*] 1
218 1 52 ILE HB 1 66 VAL H 1.800 . 5.000 22.128 19.598 24.370 19.370 20 20 [********-**********+] 1
219 1 53 THR MG 1 62 GLY H 1.800 . 5.500 12.190 10.674 13.040 7.540 10 20 [********-+**********] 1
220 1 55 SER QB 1 62 GLY H 1.800 . 5.500 9.679 9.274 10.329 4.829 11 20 [***-******+*********] 1
221 1 74 LEU QB 1 129 THR H 1.800 . 5.500 33.145 25.283 38.547 33.047 19 20 [*******-**********+*] 1
222 1 78 GLU QG 1 131 ASN H 1.800 . 5.500 29.540 18.347 36.212 30.712 17 20 [**************-*+***] 1
223 1 112 LEU QD 1 139 ARG H 1.800 . 5.500 11.629 11.043 12.440 6.940 7 20 [*-****+*************] 1
224 1 114 MET QG 1 139 ARG H 1.800 . 5.500 13.884 13.245 15.093 9.593 9 20 [********+*******-***] 1
225 1 116 VAL HB 1 121 MET H 1.800 . 5.000 13.816 13.347 14.319 9.319 9 20 [-*******+***********] 1
226 1 116 VAL QG 1 121 MET H 1.800 . 5.500 9.934 9.551 10.653 5.153 9 20 [-*******+***********] 1
227 1 128 ARG QG 1 138 ARG H 1.800 . 5.500 12.818 11.620 14.520 9.020 19 20 [*********-********+*] 1
228 1 131 ASN QB 1 136 GLU H 1.800 . 5.500 7.027 6.445 7.629 2.129 19 20 [-*****************+*] 1
229 1 36 ALA H 1 43 SER QB 1.800 . 5.500 10.637 9.935 11.028 5.528 5 20 [****+**************-] 1
230 1 44 TRP H 1 49 PRO QD 1.800 . 5.500 11.551 10.373 12.446 6.946 11 20 [**********+*****-***] 1
231 1 68 ARG H 1 71 LEU QB 1.800 . 5.000 9.140 6.073 10.506 5.506 14 20 [*************+****-*] 1
232 1 73 PHE H 1 76 GLU QB 1.800 . 5.000 8.001 4.854 11.527 6.527 13 19 "[*** ********+*****-*]" 1
233 1 108 VAL H 1 136 GLU QG 1.800 . 5.500 22.276 21.161 23.347 17.847 15 20 [**************+**-**] 1
234 1 112 LEU H 1 136 GLU QG 1.800 . 5.500 19.486 17.912 20.687 15.187 15 20 [-*************+*****] 1
235 1 112 LEU H 1 138 ARG QG 1.800 . 5.500 15.218 13.378 18.835 13.335 19 20 [*-****************+*] 1
236 1 114 MET H 1 140 VAL HB 1.800 . 5.500 15.494 14.829 16.248 10.748 18 20 [*****-***********+**] 1
237 1 123 THR H 1 140 VAL HB 1.800 . 5.000 15.997 15.687 16.250 11.250 9 20 [*-******+***********] 1
238 1 142 VAL H 1 145 LEU QB 1.800 . 5.000 11.088 10.227 11.566 6.566 19 20 [*****************-+*] 1
239 1 31 HIS HD2 1 155 HIS HA 1.800 . 5.500 21.500 9.532 29.665 24.165 4 20 [**-+****************] 1
240 1 31 HIS HD2 1 57 LEU HA 1.800 . 5.500 14.324 12.580 17.868 12.368 6 20 [-****+**************] 1
241 1 32 ALA MB 1 57 LEU HA 1.800 . 5.500 8.530 8.167 9.073 3.573 14 20 [************-+******] 1
242 1 33 ILE MG 1 151 LEU HA 1.800 . 5.500 14.851 9.559 18.383 12.883 13 20 [-***********+*******] 1
243 1 33 ILE MG 1 35 PHE HA 1.800 . 5.500 6.615 6.208 6.904 1.404 19 20 [*************-****+*] 1
244 1 37 PRO QB 1 42 ALA HA 1.800 . 5.000 13.092 12.245 13.483 8.483 1 20 [+****-**************] 1
245 1 37 PRO QD 1 144 LEU HA 1.800 . 5.500 11.457 11.062 11.870 6.370 5 20 [****+-**************] 1
246 1 43 SER QB 1 48 ARG HA 1.800 . 4.500 13.075 11.568 14.019 9.519 1 20 [+********-**********] 1
247 1 43 SER HG 1 46 VAL HA 1.800 . 5.000 10.824 8.127 12.162 7.162 5 20 [**-*+***************] 1
248 1 43 SER HG 1 48 ARG HA 1.800 . 5.000 15.520 12.803 17.084 12.084 2 20 [*+-*****************] 1
249 1 53 THR HA 1 64 ALA MB 1.800 . 5.500 12.984 11.239 14.919 9.419 20 20 [***-***************+] 1
250 1 53 THR MG 1 63 LEU HA 1.800 . 5.000 14.383 11.933 15.752 10.752 19 20 [********-*********+*] 1
251 1 55 SER QB 1 61 ALA HA 1.800 . 5.000 10.862 10.478 11.148 6.148 11 20 [**********+********-] 1
252 1 57 LEU QB 1 154 HIS HA 1.800 . 5.500 26.755 19.445 32.886 27.386 20 20 [******************-+] 1
253 1 66 VAL HA 1 71 LEU QB 1.800 . 5.500 11.642 7.092 14.619 9.119 14 20 [*******-*****+******] 1
254 1 66 VAL QG 1 72 ALA HA 1.800 . 5.000 10.807 5.164 13.781 8.781 14 19 "[******* *****+***-**]" 1
255 1 74 LEU QB 1 127 ALA HA 1.800 . 5.000 31.147 22.876 36.091 31.091 19 20 [*****-************+*] 1
256 1 77 PRO HA 1 81 ALA MB 1.800 . 5.500 9.174 5.204 12.451 6.951 9 19 "[********+**** ****-*]" 1
257 1 77 PRO HA 1 112 LEU QD 1.800 . 5.500 21.763 17.097 26.417 20.917 9 20 [********+******-****] 1
258 1 79 ALA HA 1 84 ARG QB 1.800 . 5.500 10.844 6.179 13.560 8.060 1 20 [+*-*****************] 1
259 1 81 ALA HA 1 112 LEU QD 1.800 . 5.500 17.983 13.029 21.973 16.473 10 20 [*********+****-*****] 1
260 1 108 VAL HA 1 136 GLU QG 1.800 . 5.500 20.540 19.348 21.598 16.098 15 20 [-*************+*****] 1
261 1 111 LEU HA 1 136 GLU QG 1.800 . 5.000 19.168 17.604 20.058 15.058 17 20 [-***************+***] 1
262 1 112 LEU QB 1 138 ARG HA 1.800 . 5.000 16.519 15.752 17.340 12.340 7 20 [*-****+*************] 1
263 1 113 ALA HA 1 139 ARG QB 1.800 . 5.000 13.879 12.996 15.315 10.315 7 20 [******+*********-***] 1
264 1 114 MET QG 1 140 VAL HA 1.800 . 5.000 12.769 12.336 13.537 8.537 9 20 [********+*****-*****] 1
265 1 114 MET QG 1 116 VAL HA 1.800 . 5.500 6.962 6.752 7.134 1.634 9 20 [********+***-*******] 1
266 1 115 GLY QA 1 146 PRO QB 1.800 . 5.000 22.648 21.508 23.371 18.371 7 20 [******+***********-*] 1
267 1 116 VAL QG 1 120 ALA HA 1.800 . 5.500 8.731 8.499 9.436 3.936 9 20 [********+*****-*****] 1
268 1 116 VAL QG 1 121 MET HA 1.800 . 5.500 11.687 11.446 12.165 6.665 9 20 [****-***+***********] 1
269 1 122 ASP HA 1 140 VAL HB 1.800 . 5.000 15.917 15.507 16.432 11.432 19 20 [-*****************+*] 1
270 1 126 ALA HA 1 130 TYR QD 1.800 . 5.500 6.441 6.011 6.687 1.187 17 20 [***-************+***] 1
271 1 128 ARG HA 1 130 TYR QD 1.800 . 5.500 5.944 5.088 6.538 1.038 4 9 "[ +.** *1 -*. ***]" 1
272 1 131 ASN HA 1 136 GLU QG 1.800 . 5.500 8.153 7.102 9.646 4.146 4 20 [***+****-***********] 1
273 1 141 VAL HA 1 145 LEU QB 1.800 . 5.500 12.927 11.984 13.501 8.001 19 20 [*****************-+*] 1
274 1 141 VAL HB 1 146 PRO HA 1.800 . 5.000 16.742 16.169 17.200 12.200 14 20 [*************+-*****] 1
275 1 141 VAL QG 1 146 PRO HA 1.800 . 5.500 12.324 11.685 12.669 7.169 14 20 [*************+-*****] 1
276 1 152 GLU QG 1 156 HIS HA 1.800 . 5.500 8.347 5.032 11.964 6.464 4 17 "[ -*+* ******* ******]" 1
277 1 153 HIS HA 1 155 HIS QB 1.800 . 5.500 6.236 4.912 7.648 2.148 11 10 "[ **. -*+* * ***2]" 1
278 1 31 HIS HD2 1 57 LEU QB 1.800 . 5.500 15.056 13.470 18.197 12.697 6 20 [*****+************-*] 1
279 1 36 ALA MB 1 43 SER QB 1.800 . 5.000 10.637 10.164 10.955 5.955 5 20 [****+**************-] 1
280 1 37 PRO QD 1 147 ASP QB 1.800 . 5.000 17.634 16.315 19.042 14.042 20 20 [-******************+] 1
281 1 41 VAL HB 1 48 ARG QB 1.800 . 5.500 19.016 18.036 19.785 14.285 19 20 [*****************-+*] 1
282 1 43 SER HG 1 48 ARG QB 1.800 . 5.500 14.826 12.483 16.219 10.719 4 20 [***+***************-] 1
283 1 49 PRO QB 1 53 THR MG 1.800 . 5.000 8.655 7.657 10.039 5.039 11 20 [*********-+*********] 1
284 1 49 PRO QD 1 53 THR MG 1.800 . 5.000 9.553 8.622 10.860 5.860 8 20 [*******+******-*****] 1
285 1 52 ILE HB 1 64 ALA MB 1.800 . 5.000 14.287 12.690 16.238 11.238 10 20 [******-**+**********] 1
286 1 52 ILE HB 1 66 VAL HB 1.800 . 5.000 23.407 20.016 25.549 20.549 18 20 [********-********+**] 1
287 1 52 ILE HB 1 66 VAL QG 1.800 . 5.000 16.987 14.236 19.381 14.381 6 20 [*****+*********-****] 1
288 1 53 THR MG 1 63 LEU QB 1.800 . 5.500 11.210 8.959 12.787 7.287 19 20 [********-*********+*] 1
289 1 54 ALA MB 1 64 ALA MB 1.800 . 5.000 9.603 7.926 11.175 6.175 20 20 [***-***************+] 1
290 1 56 LEU QB 1 58 GLN QB 1.800 . 5.500 5.884 5.601 6.042 0.542 13 2 "[ . 1 +-. 2]" 1
291 1 56 LEU QB 1 58 GLN QG 1.800 . 5.500 6.208 5.984 7.323 1.823 20 19 [**************.*-**+] 1
292 1 57 LEU QD 1 154 HIS QB 1.800 . 5.500 18.768 12.788 24.372 18.872 20 20 [************-******+] 1
293 1 66 VAL QG 1 71 LEU QB 1.800 . 5.500 8.767 5.180 10.962 5.462 10 19 "[*******-*+******* **]" 1
294 1 66 VAL QG 1 76 GLU QB 1.800 . 5.500 10.600 4.260 15.859 10.359 5 19 "[****+ -*************]" 1
295 1 68 ARG QD 1 70 PRO QB 1.800 . 5.500 7.633 5.896 10.170 4.670 17 19 "[** *-***********+***]" 1
296 1 69 ASP QB 1 121 MET QB 1.800 . 5.500 26.438 19.668 29.105 23.605 11 20 [*****-****+*********] 1
297 1 69 ASP QB 1 116 VAL HB 1.800 . 5.000 20.830 16.081 23.915 18.915 2 20 [*+******-***********] 1
298 1 69 ASP QB 1 116 VAL QG 1.800 . 5.500 14.655 11.587 16.772 11.272 2 20 [*+******-***********] 1
299 1 69 ASP QB 1 118 VAL HB 1.800 . 5.500 24.842 19.616 28.188 22.688 2 20 [*+******-***********] 1
300 1 74 LEU QB 1 130 TYR QD 1.800 . 5.000 24.801 17.884 29.295 24.295 19 20 [**-***************+*] 1
301 1 77 PRO QB 1 112 LEU QD 1.800 . 5.000 19.434 15.436 24.656 19.656 9 20 [*******-+***********] 1
302 1 77 PRO QD 1 112 LEU QD 1.800 . 5.000 19.818 14.924 23.827 18.827 10 20 [**-******+**********] 1
303 1 77 PRO QD 1 112 LEU HG 1.800 . 5.500 25.936 19.860 31.458 25.958 10 20 [*******-*+**********] 1
304 1 77 PRO QD 1 114 MET QG 1.800 . 5.000 17.172 11.535 21.829 16.829 10 20 [*******-*+**********] 1
305 1 78 GLU QG 1 131 ASN QB 1.800 . 5.500 27.437 17.362 33.597 28.097 1 20 [+*************-*****] 1
306 1 81 ALA MB 1 131 ASN QB 1.800 . 5.500 22.255 12.479 27.809 22.309 1 20 [+****************-**] 1
307 1 81 ALA MB 1 134 MET ME 1.800 . 5.500 18.283 9.120 24.118 18.618 1 20 [+****************-**] 1
308 1 81 ALA MB 1 136 GLU QG 1.800 . 5.500 18.613 9.038 23.978 18.478 12 20 [***********+**-*****] 1
309 1 81 ALA MB 1 109 ARG QD 1.800 . 5.500 19.689 12.361 25.971 20.471 10 20 [*********+*-********] 1
310 1 81 ALA MB 1 109 ARG QG 1.800 . 5.500 19.047 11.915 24.433 18.933 10 20 [*********+*-********] 1
311 1 81 ALA MB 1 112 LEU QB 1.800 . 5.500 17.076 12.701 22.277 16.777 10 20 [*********+*-********] 1
312 1 81 ALA MB 1 112 LEU QD 1.800 . 5.000 14.967 10.577 19.096 14.096 20 20 [**************-****+] 1
313 1 83 ALA MB 1 134 MET ME 1.800 . 5.500 17.483 11.387 22.670 17.170 7 20 [*****-+*************] 1
314 1 83 ALA MB 1 108 VAL HB 1.800 . 5.500 18.610 13.452 23.282 17.782 16 20 [**************-+****] 1
315 1 108 VAL HB 1 134 MET QB 1.800 . 5.500 18.485 17.450 19.831 14.331 7 20 [******+***********-*] 1
316 1 108 VAL HB 1 134 MET ME 1.800 . 5.500 18.968 17.199 20.793 15.293 7 20 [******+****-********] 1
317 1 108 VAL HB 1 136 GLU QG 1.800 . 5.000 19.157 17.900 20.147 15.147 15 20 [-*************+*****] 1
318 1 109 ARG QB 1 136 GLU QG 1.800 . 5.000 21.464 19.844 22.880 17.880 15 20 [-*************+*****] 1
319 1 109 ARG QD 1 136 GLU QG 1.800 . 5.000 22.617 20.057 24.517 19.517 15 20 [-*************+*****] 1
320 1 109 ARG QG 1 136 GLU QG 1.800 . 5.500 21.382 19.543 22.887 17.387 15 20 [-*************+*****] 1
321 1 112 LEU QD 1 136 GLU QG 1.800 . 5.500 13.487 12.507 14.624 9.124 15 20 [-*************+*****] 1
322 1 112 LEU QD 1 138 ARG QG 1.800 . 5.000 10.668 9.142 13.634 8.634 19 20 [*-****************+*] 1
323 1 112 LEU HG 1 138 ARG QG 1.800 . 5.500 14.982 13.099 18.691 13.191 19 20 [*-****************+*] 1
324 1 112 LEU HG 1 114 MET QG 1.800 . 5.500 7.450 7.274 7.804 2.304 13 20 [************+*-*****] 1
325 1 114 MET QG 1 116 VAL QG 1.800 . 5.000 4.000 3.792 4.260 . 0 0 "[ . 1 . 2]" 1
326 1 116 VAL HB 1 121 MET QB 1.800 . 5.000 13.744 12.744 14.290 9.290 7 20 [******+*********-***] 1
327 1 116 VAL QG 1 121 MET QB 1.800 . 5.000 9.822 9.003 10.365 5.365 7 20 [******+*********-***] 1
328 1 121 MET QB 1 140 VAL HB 1.800 . 5.500 10.723 9.768 11.460 5.960 13 20 [****-*******+*******] 1
329 1 123 THR HB 1 128 ARG QG 1.800 . 5.500 9.427 7.520 11.123 5.623 11 20 [***-******+*********] 1
330 1 123 THR HB 1 140 VAL HB 1.800 . 5.500 16.267 15.483 16.781 11.281 9 20 [********+*****-*****] 1
331 1 125 ALA MB 1 128 ARG QG 1.800 . 5.500 5.309 4.480 5.970 0.470 16 0 "[ . 1 . 2]" 1
332 1 125 ALA MB 1 129 THR HB 1.800 . 5.500 5.197 4.772 6.200 0.700 12 1 "[ . 1 + . 2]" 1
333 1 130 TYR QB 1 133 LEU QB 1.800 . 5.500 4.734 4.492 5.095 . 0 0 "[ . 1 . 2]" 1
334 1 130 TYR QB 1 134 MET ME 1.800 . 5.500 4.886 3.442 5.532 0.032 3 0 "[ . 1 . 2]" 1
335 1 131 ASN QB 1 134 MET ME 1.800 . 5.500 3.764 3.142 4.478 . 0 0 "[ . 1 . 2]" 1
336 1 131 ASN QD 1 134 MET ME 1.800 . 5.500 4.068 2.080 5.880 0.380 8 0 "[ . 1 . 2]" 1
337 1 134 MET QB 1 136 GLU QG 1.800 . 5.500 6.415 5.676 7.586 2.086 4 12 "[** +* ** * -**.* *]" 1
338 1 134 MET ME 1 136 GLU QG 1.800 . 5.500 7.676 6.606 9.009 3.509 4 20 [***+*************-**] 1
339 1 134 MET QG 1 136 GLU QG 1.800 . 5.500 6.952 6.518 7.577 2.077 5 20 [****+************-**] 1
340 1 138 ARG QG 1 140 VAL HB 1.800 . 5.500 4.670 3.214 6.845 1.345 19 2 "[ .- 1 . +2]" 1
341 1 141 VAL HB 1 145 LEU QB 1.800 . 5.000 12.576 11.640 13.248 8.248 19 20 [*****************-+*] 1
342 1 141 VAL HB 1 146 PRO QB 1.800 . 5.000 15.488 14.699 16.640 11.640 3 20 [**+***************-*] 1
343 1 141 VAL QG 1 145 LEU QB 1.800 . 5.500 9.448 8.739 9.829 4.329 19 20 [*****************-+*] 1
344 1 141 VAL QG 1 146 PRO QB 1.800 . 5.000 11.264 10.604 12.135 7.135 3 20 [**+***************-*] 1
345 1 142 VAL HB 1 144 LEU QB 1.800 . 5.500 6.707 6.484 6.895 1.395 1 20 [+*************-*****] 1
346 1 150 SER QB 1 154 HIS QB 1.800 . 5.500 8.716 5.701 12.359 6.859 6 18 "[-****+***** **** ***]" 1
347 1 152 GLU QG 1 155 HIS QB 1.800 . 5.500 7.862 3.161 10.190 4.690 5 18 "[ ***+********-**** *]" 1
348 1 152 GLU QG 1 156 HIS QB 1.800 . 5.500 7.871 2.922 12.086 6.586 4 16 "[** +* * -**** ******]" 1
349 1 153 HIS HD1 1 158 HIS QB 1.800 . 5.500 10.879 3.411 18.070 12.570 18 18 "[****-****1** ****+**]" 1
350 1 153 HIS HD2 1 156 HIS QB 1.800 . 5.500 7.625 3.133 11.233 5.733 4 17 "[***+*-* ******* ***]" 1
351 1 31 HIS HA 1 31 HIS HD1 1.800 . 5.500 4.427 3.994 4.804 . 0 0 "[ . 1 . 2]" 1
352 1 31 HIS H 1 31 HIS HD1 1.800 . 5.500 3.614 2.533 5.133 . 0 0 "[ . 1 . 2]" 1
353 1 31 HIS H 1 31 HIS HD2 1.800 . 5.500 4.243 2.648 5.563 0.063 15 0 "[ . 1 . 2]" 1
354 1 33 ILE H 1 33 ILE HB 1.800 . 3.500 3.830 3.721 3.870 0.370 3 0 "[ . 1 . 2]" 1
355 1 37 PRO HA 1 37 PRO QD 1.800 . 5.500 3.331 3.185 3.496 . 0 0 "[ . 1 . 2]" 1
356 1 46 VAL H 1 46 VAL QG 1.800 . 5.500 2.357 1.985 2.727 . 0 0 "[ . 1 . 2]" 1
357 1 47 GLN H 1 47 GLN HG3 1.800 . 5.500 3.183 2.412 4.600 . 0 0 "[ . 1 . 2]" 1
358 1 47 GLN H 1 47 GLN HG2 1.800 . 5.500 3.877 2.339 4.706 . 0 0 "[ . 1 . 2]" 1
359 1 49 PRO HA 1 49 PRO QD 1.800 . 5.500 3.374 3.229 3.472 . 0 0 "[ . 1 . 2]" 1
360 1 58 GLN H 1 58 GLN QG 1.800 . 5.500 2.312 2.127 3.944 . 0 0 "[ . 1 . 2]" 1
361 1 66 VAL H 1 66 VAL HB 1.800 . 3.500 2.826 2.507 3.810 0.310 11 0 "[ . 1 . 2]" 1
362 1 66 VAL H 1 66 VAL QG 1.800 . 5.500 2.241 1.880 2.749 . 0 0 "[ . 1 . 2]" 1
363 1 67 VAL H 1 67 VAL QG 1.800 . 5.500 2.088 1.762 2.832 0.038 4 0 "[ . 1 . 2]" 1
364 1 68 ARG H 1 68 ARG HG3 1.800 . 5.000 2.890 1.965 4.598 . 0 0 "[ . 1 . 2]" 1
365 1 68 ARG H 1 68 ARG HG2 1.800 . 5.000 3.833 2.973 4.859 . 0 0 "[ . 1 . 2]" 1
366 1 75 ASP H 1 75 ASP QB 1.800 . 3.500 2.594 2.265 3.166 . 0 0 "[ . 1 . 2]" 1
367 1 77 PRO HA 1 77 PRO QD 1.800 . 5.500 3.402 2.749 3.547 . 0 0 "[ . 1 . 2]" 1
368 1 78 GLU H 1 78 GLU QG 1.800 . 5.500 3.145 2.209 4.148 . 0 0 "[ . 1 . 2]" 1
369 1 112 LEU HA 1 112 LEU QD 1.800 . 5.500 1.996 1.869 2.487 . 0 0 "[ . 1 . 2]" 1
370 1 112 LEU H 1 112 LEU QD 1.800 . 5.500 3.058 2.237 3.624 . 0 0 "[ . 1 . 2]" 1
371 1 114 MET H 1 114 MET QG 1.800 . 5.500 2.443 2.228 2.640 . 0 0 "[ . 1 . 2]" 1
372 1 116 VAL H 1 116 VAL QG 1.800 . 5.500 2.191 1.958 2.318 . 0 0 "[ . 1 . 2]" 1
373 1 120 ALA H 1 120 ALA MB 1.800 . 3.500 2.356 2.286 2.469 . 0 0 "[ . 1 . 2]" 1
374 1 128 ARG H 1 128 ARG QG 1.800 . 5.500 3.375 2.131 3.980 . 0 0 "[ . 1 . 2]" 1
375 1 131 ASN H 1 131 ASN QD 1.800 . 5.500 4.054 3.154 4.567 . 0 0 "[ . 1 . 2]" 1
376 1 132 ILE H 1 132 ILE MD 1.800 . 5.500 3.530 3.189 3.616 . 0 0 "[ . 1 . 2]" 1
377 1 134 MET HA 1 134 MET ME 1.800 . 5.500 4.300 3.876 4.455 . 0 0 "[ . 1 . 2]" 1
378 1 134 MET ME 1 134 MET QG 1.800 . 5.500 2.458 2.428 2.504 . 0 0 "[ . 1 . 2]" 1
379 1 134 MET H 1 134 MET ME 1.800 . 5.500 4.020 3.746 4.227 . 0 0 "[ . 1 . 2]" 1
380 1 134 MET H 1 134 MET QG 1.800 . 5.000 3.886 2.284 3.982 . 0 0 "[ . 1 . 2]" 1
381 1 136 GLU H 1 136 GLU QG 1.800 . 5.500 2.989 2.197 4.027 . 0 0 "[ . 1 . 2]" 1
382 1 138 ARG H 1 138 ARG QG 1.800 . 5.500 3.374 1.852 4.165 . 0 0 "[ . 1 . 2]" 1
383 1 139 ARG H 1 139 ARG QG 1.800 . 5.500 2.642 2.192 3.992 . 0 0 "[ . 1 . 2]" 1
384 1 141 VAL H 1 141 VAL HB 1.800 . 3.500 2.696 2.631 2.793 . 0 0 "[ . 1 . 2]" 1
385 1 153 HIS HA 1 153 HIS HD1 1.800 . 5.500 3.710 2.676 4.658 . 0 0 "[ . 1 . 2]" 1
386 1 153 HIS HA 1 153 HIS HD2 1.800 . 4.000 3.616 2.648 4.597 0.597 20 3 "[ * . 1 .- +]" 1
387 1 153 HIS H 1 153 HIS HD1 1.800 . 5.500 4.321 2.786 5.414 . 0 0 "[ . 1 . 2]" 1
388 1 153 HIS H 1 153 HIS HD2 1.800 . 5.500 4.161 2.373 5.514 0.014 18 0 "[ . 1 . 2]" 1
389 1 158 HIS H 1 158 HIS HB3 1.800 . 3.500 3.278 2.383 3.877 0.377 2 0 "[ . 1 . 2]" 1
390 1 158 HIS H 1 158 HIS HB2 1.800 . 3.500 3.126 2.360 3.994 0.494 11 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 45
_Distance_constraint_stats_list.Viol_count 900
_Distance_constraint_stats_list.Viol_total 145044.609
_Distance_constraint_stats_list.Viol_max 21.428
_Distance_constraint_stats_list.Viol_rms 4.3035
_Distance_constraint_stats_list.Viol_average_all_restraints 8.0580
_Distance_constraint_stats_list.Viol_average_violations_only 8.0580
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 42 ALA 231.456 12.370 15 20 [**************+**-**]
1 49 PRO 231.456 12.370 15 20 [**************+**-**]
1 54 ALA 769.885 14.516 20 20 [******-************+]
1 62 GLY 769.885 14.516 20 20 [******-************+]
1 73 PHE 94.668 7.736 6 20 [*****+*-************]
1 74 LEU 229.061 8.966 18 20 [***-*************+**]
1 75 ASP 221.820 8.455 18 20 [******-**********+**]
1 76 GLU 189.606 8.080 4 19 "[***+** ************-]"
1 77 PRO 292.502 8.488 18 20 [*******-*********+**]
1 78 GLU 229.061 8.966 18 20 [***-*************+**]
1 79 ALA 221.820 8.455 18 20 [******-**********+**]
1 80 GLY 189.606 8.080 4 19 "[***+** ************-]"
1 81 ALA 197.834 8.488 18 20 [*************-***+**]
1 110 PRO 805.246 21.428 7 20 [******+***********-*]
1 112 LEU 1169.978 18.727 7 20 [******+*********-***]
1 114 MET 810.474 11.696 9 20 [********+*****-*****]
1 116 VAL 337.671 10.167 9 20 [********+*********-*]
1 137 GLY 1478.769 21.428 7 20 [******+***********-*]
1 139 ARG 901.048 14.114 9 20 [********+*********-*]
1 141 VAL 743.552 11.696 9 20 [********+*********-*]
1 142 VAL 142.563 7.718 3 20 [**+**************-**]
1 143 ALA 305.321 8.837 10 20 [*********+****-*****]
1 144 LEU 282.581 8.824 10 20 [*********+*******-**]
1 145 LEU 215.362 7.006 8 20 [*******+*********-**]
1 146 PRO 344.418 8.210 11 20 [********-*+*********]
1 147 ASP 547.608 9.397 1 20 [+********-**********]
1 148 GLY 472.341 8.824 10 20 [*********+********-*]
1 149 ASP 409.086 7.545 4 20 [***+*************-**]
1 150 SER 412.301 8.850 6 20 [-****+**************]
1 151 LEU 242.287 9.397 1 20 [+********-**********]
1 152 GLU 400.394 8.245 20 20 [******************-+]
1 153 HIS 193.724 7.545 4 20 [***+**-*************]
1 154 HIS 210.446 8.850 6 20 [-****+**************]
1 156 HIS 210.633 8.215 18 20 [-****************+**]
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 42 ALA O 1 49 PRO N 2.700 2.700 3.300 14.873 13.988 15.670 12.370 15 20 [**************+**-**] 2
2 1 54 ALA O 1 62 GLY N 2.700 2.700 3.300 9.534 9.159 9.880 6.580 19 20 [******-***********+*] 2
3 1 54 ALA O 1 62 GLY H 1.700 . 2.300 8.900 8.527 9.273 6.973 20 20 [******-************+] 2
4 1 54 ALA N 1 62 GLY O 2.700 2.700 3.300 15.187 14.388 15.903 12.603 20 20 [******-************+] 2
5 1 54 ALA H 1 62 GLY O 1.700 . 2.300 16.073 15.269 16.816 14.516 20 20 [******-************+] 2
6 1 73 PHE O 1 77 PRO N 2.700 2.700 3.300 8.033 3.927 11.036 7.736 6 20 [*****+*-************] 2
7 1 74 LEU O 1 78 GLU N 2.700 2.700 3.300 8.735 6.218 11.262 7.962 18 20 [***-*************+**] 2
8 1 74 LEU O 1 78 GLU H 1.700 . 2.300 8.318 5.929 11.266 8.966 18 20 [**********-******+**] 2
9 1 75 ASP O 1 79 ALA N 2.700 2.700 3.300 8.388 5.054 10.648 7.348 4 20 [***+**-*************] 2
10 1 75 ASP O 1 79 ALA H 1.700 . 2.300 8.303 4.402 10.755 8.455 18 20 [******-**********+**] 2
11 1 76 GLU O 1 80 GLY N 2.700 2.700 3.300 7.636 3.488 10.059 6.759 6 19 "[*****+ ************-]" 2
12 1 76 GLU O 1 80 GLY H 1.700 . 2.300 7.444 2.616 10.380 8.080 4 19 "[***+** ********-****]" 2
13 1 77 PRO O 1 81 ALA N 2.700 2.700 3.300 7.852 3.397 10.676 7.376 9 19 "[********+**** *-****]" 2
14 1 77 PRO O 1 81 ALA H 1.700 . 2.300 7.639 3.535 10.788 8.488 18 20 [*************-***+**] 2
15 1 110 PRO O 1 137 GLY N 2.700 2.700 3.300 22.946 22.189 23.617 20.317 7 20 [******+***********-*] 2
16 1 110 PRO O 1 137 GLY H 1.700 . 2.300 22.916 22.085 23.728 21.428 7 20 [******+***********-*] 2
17 1 112 LEU O 1 139 ARG N 2.700 2.700 3.300 15.413 14.670 16.695 13.395 9 20 [********+*******-***] 2
18 1 112 LEU O 1 139 ARG H 1.700 . 2.300 15.010 14.265 16.414 14.114 9 20 [********+*******-***] 2
19 1 114 MET O 1 141 VAL N 2.700 2.700 3.300 13.293 12.324 14.683 11.383 9 20 [********+*****-*****] 2
20 1 114 MET O 1 141 VAL H 1.700 . 2.300 12.601 11.641 13.996 11.696 9 20 [********+*****-*****] 2
21 1 112 LEU N 1 137 GLY O 2.700 2.700 3.300 19.266 16.907 20.250 16.950 7 20 [******+***********-*] 2
22 1 112 LEU H 1 137 GLY O 1.700 . 2.300 20.010 17.538 21.027 18.727 7 20 [******+***********-*] 2
23 1 114 MET N 1 139 ARG O 2.700 2.700 3.300 13.002 12.498 14.197 10.897 9 20 [********+*********-*] 2
24 1 114 MET H 1 139 ARG O 1.700 . 2.300 12.828 12.317 13.855 11.555 9 20 [********+*********-*] 2
25 1 116 VAL N 1 141 VAL O 2.700 2.700 3.300 10.987 10.431 12.065 8.765 9 20 [********+*********-*] 2
26 1 116 VAL H 1 141 VAL O 1.700 . 2.300 11.496 11.001 12.467 10.167 9 20 [********+*********-*] 2
27 1 142 VAL O 1 146 PRO N 2.700 2.700 3.300 10.428 10.197 11.018 7.718 3 20 [**+**************-**] 2
28 1 143 ALA O 1 147 ASP N 2.700 2.700 3.300 10.430 9.516 10.873 7.573 8 20 [*******+******-*****] 2
29 1 143 ALA O 1 147 ASP H 1.700 . 2.300 10.437 8.829 11.137 8.837 10 20 [*********+****-*****] 2
30 1 144 LEU O 1 148 GLY N 2.700 2.700 3.300 9.851 8.986 10.624 7.324 10 20 [*********+*******-**] 2
31 1 144 LEU O 1 148 GLY H 1.700 . 2.300 9.879 8.615 11.124 8.824 10 20 [*********+*******-**] 2
32 1 145 LEU O 1 149 ASP N 2.700 2.700 3.300 8.559 4.424 10.218 6.918 8 20 [*******+*********-**] 2
33 1 145 LEU O 1 149 ASP H 1.700 . 2.300 7.809 3.936 9.306 7.006 8 20 [*******+*********-**] 2
34 1 146 PRO O 1 150 SER N 2.700 2.700 3.300 7.984 5.681 9.971 6.671 11 20 [********-*+*********] 2
35 1 146 PRO O 1 150 SER H 1.700 . 2.300 7.709 4.954 10.510 8.210 11 20 [********-*+*********] 2
36 1 147 ASP O 1 151 LEU N 2.700 2.700 3.300 8.996 6.678 11.756 8.456 1 20 [+********-**********] 2
37 1 147 ASP O 1 151 LEU H 1.700 . 2.300 8.719 5.790 11.697 9.397 1 20 [+********-**********] 2
38 1 148 GLY O 1 152 GLU N 2.700 2.700 3.300 7.582 4.691 10.455 7.155 20 20 [******************-+] 2
39 1 148 GLY O 1 152 GLU H 1.700 . 2.300 7.506 4.282 10.545 8.245 20 20 [*****************-*+] 2
40 1 149 ASP O 1 153 HIS N 2.700 2.700 3.300 7.620 4.522 9.767 6.467 20 20 [******-************+] 2
41 1 149 ASP O 1 153 HIS H 1.700 . 2.300 7.666 5.136 9.845 7.545 4 20 [***+**-*************] 2
42 1 150 SER O 1 154 HIS N 2.700 2.700 3.300 8.162 3.793 11.086 7.786 6 19 "[ *-**+**************]" 2
43 1 150 SER O 1 154 HIS H 1.700 . 2.300 7.960 3.159 11.150 8.850 6 20 [-****+**************] 2
44 1 152 GLU O 1 156 HIS N 2.700 2.700 3.300 8.020 5.013 10.408 7.108 18 20 [-****************+**] 2
45 1 152 GLU O 1 156 HIS H 1.700 . 2.300 8.111 5.129 10.515 8.215 18 20 [**-**************+**] 2
stop_
save_
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