NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
577817 |
2mmx   |
19870 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mmx
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 487
_Distance_constraint_stats_list.Viol_count 916
_Distance_constraint_stats_list.Viol_total 21894.750
_Distance_constraint_stats_list.Viol_max 6.678
_Distance_constraint_stats_list.Viol_rms 0.5509
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1124
_Distance_constraint_stats_list.Viol_average_violations_only 1.1951
_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 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 PHE 247.201 6.678 6 20 [*****+********-*****]
1 3 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 LEU 4.452 1.097 2 4 "[*+- . * 1 . 2]"
1 5 THR 4.993 0.743 17 3 "[ . - 1 . +* 2]"
1 6 GLN 17.261 1.680 16 11 "[ * *** ***-* .+ *]"
1 8 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 SER 0.054 0.054 9 0 "[ . 1 . 2]"
1 10 VAL 2.585 0.824 1 3 "[+ * . 1 . -2]"
1 11 SER 0.111 0.055 20 0 "[ . 1 . 2]"
1 12 GLU 0.200 0.191 7 0 "[ . 1 . 2]"
1 13 SER 79.613 3.001 2 20 [*+**********-*******]
1 14 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 GLY 3.932 0.577 17 1 "[ . 1 . + 2]"
1 16 LYS 3.900 0.577 17 1 "[ . 1 . + 2]"
1 17 THR 19.219 1.377 20 20 [******-************+]
1 18 VAL 2.675 0.824 1 3 "[+ * . 1 . -2]"
1 19 THR 17.757 1.322 5 19 "[****+** ***-********]"
1 20 ILE 17.344 1.322 5 19 "[****+** ***-********]"
1 21 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 CYS 4.263 0.559 13 2 "[ .- 1 + . 2]"
1 23 THR 11.857 0.936 11 8 "[ ** -*1+ . ** *]"
1 24 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 SER 12.416 1.813 16 11 "[ *** *1 ***+ **-]"
1 28 SER 68.355 3.898 12 19 "[****-******+ *******]"
1 29 ILE 14.790 0.987 13 2 "[ . - 1 + . 2]"
1 30 ALA 2.192 0.174 15 0 "[ . 1 . 2]"
1 31 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 VAL 2.958 0.705 13 1 "[ . 1 + . 2]"
1 35 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 TRP 0.576 0.339 4 0 "[ . 1 . 2]"
1 37 TYR 1.174 0.281 9 0 "[ . 1 . 2]"
1 38 GLN 19.019 1.416 1 17 "[+** *********-** **]"
1 39 GLN 0.039 0.039 7 0 "[ . 1 . 2]"
1 42 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 43 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 SER 1.246 0.613 20 1 "[ . 1 . +]"
1 45 PRO 1.246 0.613 20 1 "[ . 1 . +]"
1 46 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 47 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 48 VAL 34.145 2.555 6 16 "[*****+ *1** -******]"
1 49 ILE 29.542 1.821 15 20 [*********-****+*****]
1 50 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 51 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 52 ASP 2.918 0.705 13 1 "[ . 1 + . 2]"
1 53 ASN 165.796 3.793 15 20 [**************+-****]
1 54 GLN 3.221 0.460 2 0 "[ . 1 . 2]"
1 55 ARG 37.138 2.555 6 16 "[*****+ *1** *-*****]"
1 56 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 57 SER 3.177 1.174 14 3 "[ . 1 * +- 2]"
1 58 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 59 VAL 0.703 0.315 2 0 "[ . 1 . 2]"
1 60 PRO 9.086 1.824 5 8 "[ - +* * * ** .* 2]"
1 61 ASP 194.476 6.634 8 20 [*-*****+************]
1 62 ARG 2.485 0.273 14 0 "[ . 1 . 2]"
1 63 PHE 5.047 0.378 13 0 "[ . 1 . 2]"
1 64 SER 27.155 1.821 15 20 [*********-****+*****]
1 65 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 66 SER 127.923 3.793 15 20 [***********-**+*****]
1 67 ILE 123.091 3.229 9 20 [********+******-****]
1 68 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 70 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 71 SER 68.875 3.229 9 20 [*****-**+***********]
1 72 ASN 80.953 3.898 12 20 [****-******+********]
1 73 SER 10.478 0.704 16 16 "[*****- **** *.+****]"
1 74 ALA 0.186 0.088 14 0 "[ . 1 . 2]"
1 75 SER 32.852 2.035 5 20 [****+*******-*******]
1 76 LEU 0.434 0.434 5 0 "[ . 1 . 2]"
1 77 THR 2.810 0.286 7 0 "[ . 1 . 2]"
1 78 ILE 2.090 0.629 20 2 "[ . 1 . -+]"
1 79 SER 21.270 1.377 20 20 [******************-+]
1 80 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 81 LEU 0.072 0.072 14 0 "[ . 1 . 2]"
1 82 LYS 113.365 6.634 8 20 [******-+************]
1 83 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 84 GLU 99.396 5.771 8 20 [**-****+************]
1 85 ASP 21.050 1.416 1 17 "[+** *********-** **]"
1 86 GLU 10.580 0.538 19 1 "[ . 1 . +2]"
1 87 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 88 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 89 TYR 0.635 0.188 13 0 "[ . 1 . 2]"
1 90 TYR 2.864 0.645 15 4 "[ . 1 * +-* 2]"
1 91 CYS 2.864 0.645 15 4 "[ . 1 * +-* 2]"
1 92 GLN 7.466 1.695 16 6 "[ - . ** *+ *2]"
1 93 SER 99.869 6.678 6 20 [**-**+**************]
1 94 TYR 43.902 3.871 16 20 [************-**+****]
1 95 ASP 56.937 5.040 4 19 "[***+-****** ********]"
1 96 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 97 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 98 ASN 0.013 0.010 11 0 "[ . 1 . 2]"
1 99 HIS 0.013 0.010 11 0 "[ . 1 . 2]"
1 100 VAL 7.466 1.695 16 6 "[ - . ** *+ *2]"
1 101 VAL 38.506 3.787 6 18 "[*****+** *****- ****]"
1 102 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 103 GLY 27.378 1.680 16 20 [***********-***+****]
1 105 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 106 THR 21.068 1.285 7 20 [*****-+*************]
1 107 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 108 LEU 4.042 0.538 19 1 "[ . 1 . +2]"
1 109 THR 0.018 0.010 2 0 "[ . 1 . 2]"
1 110 VAL 3.890 0.398 16 0 "[ . 1 . 2]"
1 111 LEU 79.613 3.001 2 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 1 ASN QD 1 2 PHE HA 5.490 . 5.490 3.317 2.686 4.134 . 0 0 "[ . 1 . 2]" 1
2 1 3 MET H 1 25 SER HA 4.810 . 4.810 4.372 4.304 4.562 . 0 0 "[ . 1 . 2]" 1
3 1 3 MET H 1 3 MET HG3 5.220 . 5.220 4.006 2.692 4.712 . 0 0 "[ . 1 . 2]" 1
4 1 3 MET H 1 3 MET HG2 5.220 . 5.220 4.083 2.508 5.168 . 0 0 "[ . 1 . 2]" 1
5 1 2 PHE QB 1 3 MET H 5.240 . 5.240 3.229 2.410 3.838 . 0 0 "[ . 1 . 2]" 1
6 1 3 MET H 1 26 SER HB2 5.270 . 5.270 4.735 4.611 4.808 . 0 0 "[ . 1 . 2]" 1
7 1 4 LEU H 1 5 THR HA 4.870 . 4.870 4.446 4.394 4.512 . 0 0 "[ . 1 . 2]" 1
8 1 3 MET HB2 1 4 LEU H 5.030 . 5.030 3.541 2.203 3.934 . 0 0 "[ . 1 . 2]" 1
9 1 4 LEU H 1 101 VAL QG 5.260 . 5.260 5.187 3.669 6.357 1.097 2 4 "[*+- . * 1 . 2]" 1
10 1 4 LEU H 1 4 LEU HG 5.460 . 5.460 4.105 2.340 4.386 . 0 0 "[ . 1 . 2]" 1
11 1 4 LEU HA 1 5 THR H 4.670 . 4.670 2.155 2.106 2.192 . 0 0 "[ . 1 . 2]" 1
12 1 5 THR HA 1 6 GLN H 4.990 . 4.990 2.165 2.131 2.228 . 0 0 "[ . 1 . 2]" 1
13 1 5 THR MG 1 23 THR H 4.990 . 4.990 5.233 4.879 5.733 0.743 17 3 "[ . - 1 . +* 2]" 1
14 1 4 LEU HG 1 5 THR H 5.110 . 5.110 4.262 3.894 4.476 . 0 0 "[ . 1 . 2]" 1
15 1 5 THR H 1 23 THR H 5.120 . 5.120 3.381 3.023 3.829 . 0 0 "[ . 1 . 2]" 1
16 1 6 GLN HA 1 23 THR HB 4.940 . 4.940 5.226 4.524 5.876 0.936 11 5 "[ ** -1+ . *]" 1
17 1 5 THR HA 1 6 GLN HA 5.280 . 5.280 4.417 4.383 4.463 . 0 0 "[ . 1 . 2]" 1
18 1 6 GLN QE 1 90 TYR HA 5.300 . 5.300 4.070 3.075 4.717 . 0 0 "[ . 1 . 2]" 1
19 1 6 GLN QE 1 20 ILE MG 5.330 . 5.330 2.667 1.779 3.391 0.021 5 0 "[ . 1 . 2]" 1
20 1 6 GLN QE 1 36 TRP HZ3 5.470 . 5.470 2.863 1.801 3.897 . 0 0 "[ . 1 . 2]" 1
21 1 6 GLN QE 1 106 THR HB 5.490 . 5.490 4.439 4.047 4.790 . 0 0 "[ . 1 . 2]" 1
22 1 6 GLN HA 1 22 CYS QB 5.500 . 5.500 5.627 4.775 6.059 0.559 13 2 "[ .- 1 + . 2]" 1
23 1 6 GLN H 1 6 GLN HG3 5.500 . 5.500 3.898 2.375 4.744 . 0 0 "[ . 1 . 2]" 1
24 1 5 THR H 1 6 GLN H 5.540 . 5.540 4.468 4.349 4.576 . 0 0 "[ . 1 . 2]" 1
25 1 6 GLN HA 1 21 SER H 5.580 . 5.580 4.955 4.620 5.106 . 0 0 "[ . 1 . 2]" 1
26 1 5 THR MG 1 6 GLN H 5.590 . 5.590 3.264 2.378 4.063 . 0 0 "[ . 1 . 2]" 1
27 1 6 GLN QE 1 103 GLY QA 5.600 . 5.600 5.599 3.172 7.280 1.680 16 6 "[ * . ** -* .+ 2]" 1
28 1 8 HIS HB3 1 9 SER H 4.610 . 4.610 3.437 2.000 4.101 . 0 0 "[ . 1 . 2]" 1
29 1 9 SER HB3 1 107 LYS QB 4.700 . 4.700 2.781 2.382 3.461 . 0 0 "[ . 1 . 2]" 1
30 1 9 SER HA 1 10 VAL H . . 4.710 2.286 2.161 2.372 . 0 0 "[ . 1 . 2]" 1
31 1 9 SER HA 1 106 THR MG 4.840 . 4.840 2.600 2.170 3.241 . 0 0 "[ . 1 . 2]" 1
32 1 8 HIS HA 1 9 SER H 4.860 . 4.860 3.563 3.531 3.583 . 0 0 "[ . 1 . 2]" 1
33 1 9 SER HA 1 107 LYS QB 5.040 . 5.040 3.214 2.728 3.714 . 0 0 "[ . 1 . 2]" 1
34 1 9 SER HA 1 106 THR HA 5.120 . 5.120 3.930 3.389 4.322 . 0 0 "[ . 1 . 2]" 1
35 1 9 SER H 1 106 THR MG 5.160 . 5.160 4.030 3.319 4.404 . 0 0 "[ . 1 . 2]" 1
36 1 8 HIS HE1 1 9 SER H 5.340 . 5.340 4.056 3.216 4.883 . 0 0 "[ . 1 . 2]" 1
37 1 9 SER HA 1 10 VAL HB 5.350 . 5.350 4.451 4.344 4.581 . 0 0 "[ . 1 . 2]" 1
38 1 9 SER HB3 1 107 LYS QD 5.420 . 5.420 3.807 3.232 4.375 . 0 0 "[ . 1 . 2]" 1
39 1 10 VAL HA 1 11 SER H . . 4.270 2.303 2.172 2.394 . 0 0 "[ . 1 . 2]" 1
40 1 9 SER HB3 1 10 VAL H 4.880 . 4.880 3.519 2.564 4.151 . 0 0 "[ . 1 . 2]" 1
41 1 10 VAL QG 1 18 VAL HB 5.040 . 5.040 4.795 3.991 5.864 0.824 1 3 "[+ * . 1 . -2]" 1
42 1 10 VAL H 1 106 THR MG 5.290 . 5.290 3.482 3.048 4.074 . 0 0 "[ . 1 . 2]" 1
43 1 10 VAL H 1 107 LYS H 5.320 . 5.320 4.278 3.922 4.612 . 0 0 "[ . 1 . 2]" 1
44 1 10 VAL HB 1 11 SER H . . 4.770 3.905 3.740 4.214 . 0 0 "[ . 1 . 2]" 1
45 1 10 VAL QG 1 11 SER H 4.520 . 4.520 2.012 1.745 2.589 0.055 20 0 "[ . 1 . 2]" 1
46 1 11 SER HA 1 12 GLU H . . 4.380 2.213 2.150 2.300 . 0 0 "[ . 1 . 2]" 1
47 1 11 SER HA 1 108 LEU MD1 4.700 . 4.700 2.720 2.247 3.102 . 0 0 "[ . 1 . 2]" 1
48 1 11 SER HB2 1 111 LEU HG 5.070 . 5.070 2.608 2.298 4.126 . 0 0 "[ . 1 . 2]" 1
49 1 11 SER HA 1 109 THR H . . 4.900 2.335 2.156 2.463 . 0 0 "[ . 1 . 2]" 1
50 1 11 SER H 1 109 THR H 5.090 . 5.090 4.745 4.675 4.805 . 0 0 "[ . 1 . 2]" 1
51 1 10 VAL H 1 11 SER H 5.090 . 5.090 4.316 4.109 4.409 . 0 0 "[ . 1 . 2]" 1
52 1 11 SER HB2 1 109 THR MG 5.250 . 5.250 3.665 2.811 4.279 . 0 0 "[ . 1 . 2]" 1
53 1 11 SER HA 1 109 THR HB 5.280 . 5.280 3.263 2.817 3.828 . 0 0 "[ . 1 . 2]" 1
54 1 11 SER HB2 1 12 GLU H 4.740 . 4.740 3.154 2.715 3.803 . 0 0 "[ . 1 . 2]" 1
55 1 12 GLU H 1 108 LEU HG 4.820 . 4.820 4.292 4.211 4.363 . 0 0 "[ . 1 . 2]" 1
56 1 12 GLU H 1 110 VAL HA 4.950 . 4.950 2.926 2.580 3.245 . 0 0 "[ . 1 . 2]" 1
57 1 12 GLU HB2 1 18 VAL MG2 4.960 . 4.960 3.282 2.035 4.969 0.009 7 0 "[ . 1 . 2]" 1
58 1 12 GLU HB2 1 81 LEU MD2 4.960 . 4.960 3.431 2.423 4.024 . 0 0 "[ . 1 . 2]" 1
59 1 12 GLU HA 1 111 LEU MD1 5.050 . 5.050 3.223 2.662 3.507 . 0 0 "[ . 1 . 2]" 1
60 1 12 GLU HG2 1 18 VAL MG2 5.050 . 5.050 3.281 2.095 4.071 . 0 0 "[ . 1 . 2]" 1
61 1 12 GLU H 1 109 THR H 5.110 . 5.110 3.815 3.452 4.108 . 0 0 "[ . 1 . 2]" 1
62 1 12 GLU H 1 109 THR HB 5.210 . 5.210 4.536 4.238 4.753 . 0 0 "[ . 1 . 2]" 1
63 1 12 GLU HG3 1 13 SER H 5.230 . 5.230 2.546 1.836 4.931 . 0 0 "[ . 1 . 2]" 1
64 1 12 GLU HG2 1 13 SER H 5.300 . 5.300 3.872 3.503 4.318 . 0 0 "[ . 1 . 2]" 1
65 1 12 GLU H 1 13 SER H 5.370 . 5.370 4.459 4.382 4.526 . 0 0 "[ . 1 . 2]" 1
66 1 12 GLU HB2 1 13 SER H . . 4.710 4.053 3.776 4.176 . 0 0 "[ . 1 . 2]" 1
67 1 12 GLU H 1 12 GLU HG2 5.690 . 5.690 4.727 3.304 5.056 . 0 0 "[ . 1 . 2]" 1
68 1 12 GLU HB3 1 13 SER H 4.670 . 4.670 3.205 2.413 3.926 . 0 0 "[ . 1 . 2]" 1
69 1 13 SER H 1 111 LEU MD1 4.820 . 4.820 3.284 2.980 3.459 . 0 0 "[ . 1 . 2]" 1
70 1 13 SER H 1 111 LEU HA 4.830 . 4.830 7.413 7.102 7.831 3.001 2 20 [*+*****-************] 1
71 1 13 SER HA 1 110 VAL MG1 4.980 . 4.980 3.615 3.308 3.992 . 0 0 "[ . 1 . 2]" 1
72 1 13 SER HA 1 111 LEU HB3 5.170 . 5.170 4.128 3.592 4.459 . 0 0 "[ . 1 . 2]" 1
73 1 13 SER HA 1 111 LEU HA 5.180 . 5.180 5.414 5.004 5.856 0.676 10 6 "[ ***. * + - . 2]" 1
74 1 13 SER QB 1 111 LEU HB2 5.360 . 5.360 4.057 3.343 4.597 . 0 0 "[ . 1 . 2]" 1
75 1 14 PRO HA 1 81 LEU MD2 4.920 . 4.920 2.248 2.105 2.827 . 0 0 "[ . 1 . 2]" 1
76 1 14 PRO HA 1 81 LEU QB 4.980 . 4.980 4.311 3.473 4.621 . 0 0 "[ . 1 . 2]" 1
77 1 14 PRO HA 1 81 LEU HG 4.980 . 4.980 4.357 3.731 4.528 . 0 0 "[ . 1 . 2]" 1
78 1 14 PRO HA 1 15 GLY H . . 4.690 2.166 2.142 2.206 . 0 0 "[ . 1 . 2]" 1
79 1 15 GLY H 1 81 LEU QB 4.820 . 4.820 3.340 2.443 3.580 . 0 0 "[ . 1 . 2]" 1
80 1 15 GLY HA2 1 81 LEU QB 5.110 . 5.110 4.734 4.051 5.182 0.072 14 0 "[ . 1 . 2]" 1
81 1 14 PRO HB2 1 15 GLY H 5.170 . 5.170 3.957 3.849 4.061 . 0 0 "[ . 1 . 2]" 1
82 1 15 GLY HA2 1 16 LYS HG3 5.310 . 5.310 5.494 5.179 5.887 0.577 17 1 "[ . 1 . + 2]" 1
83 1 15 GLY H 1 81 LEU MD2 5.310 . 5.310 2.510 1.863 3.374 . 0 0 "[ . 1 . 2]" 1
84 1 15 GLY HA3 1 16 LYS HG3 5.380 . 5.380 4.515 4.175 4.890 . 0 0 "[ . 1 . 2]" 1
85 1 15 GLY H 1 82 LYS HA 5.520 . 5.520 3.443 3.077 3.841 . 0 0 "[ . 1 . 2]" 1
86 1 15 GLY H 1 81 LEU H . . 5.370 4.253 3.645 4.836 . 0 0 "[ . 1 . 2]" 1
87 1 15 GLY HA2 1 16 LYS H 5.630 . 5.630 3.293 3.123 3.424 . 0 0 "[ . 1 . 2]" 1
88 1 15 GLY H 1 82 LYS HG2 5.640 . 5.640 4.944 4.415 5.173 . 0 0 "[ . 1 . 2]" 1
89 1 16 LYS QB 1 17 THR H 4.850 . 4.850 2.077 1.764 2.555 0.036 2 0 "[ . 1 . 2]" 1
90 1 16 LYS HA 1 17 THR H 4.870 . 4.870 2.563 2.348 2.742 . 0 0 "[ . 1 . 2]" 1
91 1 16 LYS QD 1 17 THR H 5.280 . 5.280 3.950 3.486 4.228 . 0 0 "[ . 1 . 2]" 1
92 1 17 THR HB 1 78 ILE H 5.330 . 5.330 4.730 4.383 4.860 . 0 0 "[ . 1 . 2]" 1
93 1 16 LYS HG2 1 17 THR H 5.630 . 5.630 3.418 3.003 3.883 . 0 0 "[ . 1 . 2]" 1
94 1 17 THR MG 1 18 VAL H 4.690 . 4.690 3.804 3.686 3.892 . 0 0 "[ . 1 . 2]" 1
95 1 17 THR HA 1 18 VAL H 4.710 . 4.710 2.212 2.092 2.360 . 0 0 "[ . 1 . 2]" 1
96 1 18 VAL MG1 1 19 THR H 4.830 . 4.830 3.276 2.246 3.871 . 0 0 "[ . 1 . 2]" 1
97 1 18 VAL MG1 1 78 ILE MD 4.960 . 4.960 2.867 2.171 3.539 . 0 0 "[ . 1 . 2]" 1
98 1 12 GLU HB3 1 18 VAL MG2 5.230 . 5.230 4.047 2.429 5.421 0.191 7 0 "[ . 1 . 2]" 1
99 1 12 GLU HG3 1 18 VAL MG2 5.260 . 5.260 4.274 2.438 5.192 . 0 0 "[ . 1 . 2]" 1
100 1 18 VAL HB 1 19 THR H . . 4.730 4.089 3.779 4.265 . 0 0 "[ . 1 . 2]" 1
101 1 18 VAL H 1 78 ILE HB 5.650 . 5.650 3.155 2.094 3.734 . 0 0 "[ . 1 . 2]" 1
102 1 18 VAL HA 1 19 THR H 4.380 . 4.380 2.205 2.139 2.292 . 0 0 "[ . 1 . 2]" 1
103 1 19 THR HB 1 20 ILE QG 4.710 . 4.710 5.576 5.137 6.032 1.322 5 19 "[****+** ***-********]" 1
104 1 19 THR HA 1 20 ILE H . . 4.650 2.147 2.118 2.218 . 0 0 "[ . 1 . 2]" 1
105 1 19 THR MG 1 76 LEU HB3 5.280 . 5.280 4.534 4.158 5.714 0.434 5 0 "[ . 1 . 2]" 1
106 1 19 THR MG 1 75 SER HA . . 5.180 3.654 3.320 4.444 . 0 0 "[ . 1 . 2]" 1
107 1 19 THR MG 1 20 ILE HA 5.370 . 5.370 3.740 3.554 4.135 . 0 0 "[ . 1 . 2]" 1
108 1 20 ILE H 1 20 ILE QG 4.920 . 4.920 2.317 1.973 3.316 . 0 0 "[ . 1 . 2]" 1
109 1 20 ILE H 1 20 ILE MD 5.230 . 5.230 3.422 2.021 3.902 . 0 0 "[ . 1 . 2]" 1
110 1 20 ILE H 1 77 THR HA 5.240 . 5.240 3.903 3.798 4.055 . 0 0 "[ . 1 . 2]" 1
111 1 19 THR H 1 20 ILE HA 5.390 . 5.390 4.805 4.598 4.904 . 0 0 "[ . 1 . 2]" 1
112 1 20 ILE H 1 76 LEU H 5.400 . 5.400 3.567 3.287 3.883 . 0 0 "[ . 1 . 2]" 1
113 1 21 SER HB2 1 22 CYS H 4.700 . 4.700 4.076 3.326 4.231 . 0 0 "[ . 1 . 2]" 1
114 1 20 ILE HA 1 21 SER H 4.840 . 4.840 2.188 2.133 2.262 . 0 0 "[ . 1 . 2]" 1
115 1 21 SER HB3 1 22 CYS H 4.870 . 4.870 3.392 2.483 3.658 . 0 0 "[ . 1 . 2]" 1
116 1 21 SER HB3 1 75 SER HA 5.240 . 5.240 4.380 3.832 4.708 . 0 0 "[ . 1 . 2]" 1
117 1 20 ILE H 1 21 SER HA 5.520 . 5.520 5.141 4.990 5.278 . 0 0 "[ . 1 . 2]" 1
118 1 20 ILE HB 1 21 SER H 5.550 . 5.550 3.922 3.659 4.093 . 0 0 "[ . 1 . 2]" 1
119 1 21 SER HA 1 22 CYS H 4.710 . 4.710 2.186 2.138 2.461 . 0 0 "[ . 1 . 2]" 1
120 1 22 CYS QB 1 36 TRP HH2 5.400 . 5.400 2.776 2.274 3.512 . 0 0 "[ . 1 . 2]" 1
121 1 22 CYS QB 1 74 ALA HA . . 5.390 5.152 4.824 5.478 0.088 14 0 "[ . 1 . 2]" 1
122 1 22 CYS QB 1 23 THR H . . 5.180 3.566 3.147 3.868 . 0 0 "[ . 1 . 2]" 1
123 1 22 CYS HA 1 23 THR H 4.560 . 4.560 2.197 2.153 2.228 . 0 0 "[ . 1 . 2]" 1
124 1 4 LEU HG 1 23 THR H 5.380 . 5.380 4.712 4.013 5.027 . 0 0 "[ . 1 . 2]" 1
125 1 23 THR HA 1 73 SER HA 5.430 . 5.430 2.632 2.292 2.906 . 0 0 "[ . 1 . 2]" 1
126 1 23 THR H 1 24 ARG HA 5.110 . 5.110 4.669 4.515 4.700 . 0 0 "[ . 1 . 2]" 1
127 1 23 THR MG 1 24 ARG H 5.160 . 5.160 2.384 2.223 2.568 . 0 0 "[ . 1 . 2]" 1
128 1 4 LEU HG 1 24 ARG HA 5.280 . 5.280 2.857 2.315 4.666 . 0 0 "[ . 1 . 2]" 1
129 1 24 ARG H 1 29 ILE MG 5.360 . 5.360 2.524 2.216 3.196 . 0 0 "[ . 1 . 2]" 1
130 1 23 THR HB 1 24 ARG HA 5.390 . 5.390 4.842 4.702 4.917 . 0 0 "[ . 1 . 2]" 1
131 1 24 ARG H 1 73 SER HB3 5.410 . 5.410 4.948 4.569 5.188 . 0 0 "[ . 1 . 2]" 1
132 1 23 THR HA 1 24 ARG H 5.420 . 5.420 2.181 2.126 2.220 . 0 0 "[ . 1 . 2]" 1
133 1 24 ARG HA 1 26 SER H . . 5.280 3.557 3.449 3.630 . 0 0 "[ . 1 . 2]" 1
134 1 25 SER H 1 26 SER HB2 4.550 . 4.550 4.114 4.080 4.222 . 0 0 "[ . 1 . 2]" 1
135 1 24 ARG HA 1 25 SER H 4.660 . 4.660 2.180 2.147 2.224 . 0 0 "[ . 1 . 2]" 1
136 1 23 THR MG 1 25 SER H 4.780 . 4.780 4.178 4.113 4.211 . 0 0 "[ . 1 . 2]" 1
137 1 4 LEU HG 1 25 SER H 5.080 . 5.080 4.393 4.045 4.924 . 0 0 "[ . 1 . 2]" 1
138 1 24 ARG HB3 1 25 SER H 5.330 . 5.330 3.346 2.968 4.062 . 0 0 "[ . 1 . 2]" 1
139 1 24 ARG HB2 1 25 SER H 5.580 . 5.580 4.085 2.925 4.434 . 0 0 "[ . 1 . 2]" 1
140 1 25 SER HA 1 26 SER H 4.790 . 4.790 3.135 3.087 3.182 . 0 0 "[ . 1 . 2]" 1
141 1 2 PHE QB 1 26 SER H 5.020 . 5.020 5.485 4.022 6.833 1.813 16 11 "[ *** *1 ***+ **-]" 1
142 1 25 SER H 1 26 SER H 5.060 . 5.060 2.829 2.727 2.930 . 0 0 "[ . 1 . 2]" 1
143 1 3 MET H 1 26 SER H 5.320 . 5.320 4.581 4.419 4.865 . 0 0 "[ . 1 . 2]" 1
144 1 24 ARG HB2 1 26 SER H 5.400 . 5.400 3.269 2.384 3.969 . 0 0 "[ . 1 . 2]" 1
145 1 28 SER HA 1 72 ASN QD 5.310 . 5.310 8.071 5.373 9.208 3.898 12 19 "[******-****+ *******]" 1
146 1 26 SER HB3 1 28 SER H 5.480 . 5.480 2.629 2.335 2.934 . 0 0 "[ . 1 . 2]" 1
147 1 29 ILE H 1 29 ILE MD 4.720 . 4.720 3.335 3.271 3.577 . 0 0 "[ . 1 . 2]" 1
148 1 28 SER HA 1 29 ILE H 4.800 . 4.800 2.162 2.139 2.215 . 0 0 "[ . 1 . 2]" 1
149 1 29 ILE H 1 30 ALA H . . 5.280 2.280 2.171 2.359 . 0 0 "[ . 1 . 2]" 1
150 1 29 ILE H 1 72 ASN HA 5.390 . 5.390 5.456 3.946 5.832 0.442 12 0 "[ . 1 . 2]" 1
151 1 29 ILE HB 1 30 ALA HA 4.480 . 4.480 4.018 3.990 4.071 . 0 0 "[ . 1 . 2]" 1
152 1 29 ILE HB 1 30 ALA H 4.480 . 4.480 3.028 2.904 3.392 . 0 0 "[ . 1 . 2]" 1
153 1 29 ILE MD 1 30 ALA H 4.650 . 4.650 1.734 1.626 2.244 0.174 15 0 "[ . 1 . 2]" 1
154 1 29 ILE MD 1 30 ALA HA 4.790 . 4.790 2.966 2.401 3.144 . 0 0 "[ . 1 . 2]" 1
155 1 30 ALA H 1 31 SER H . . 4.650 2.417 2.175 2.546 . 0 0 "[ . 1 . 2]" 1
156 1 29 ILE HA 1 30 ALA H 4.950 . 4.950 3.573 3.560 3.611 . 0 0 "[ . 1 . 2]" 1
157 1 29 ILE HA 1 30 ALA HA 5.330 . 5.330 4.719 4.681 4.752 . 0 0 "[ . 1 . 2]" 1
158 1 28 SER HA 1 30 ALA H 5.490 . 5.490 4.317 4.156 4.418 . 0 0 "[ . 1 . 2]" 1
159 1 29 ILE HA 1 31 SER H 4.470 . 4.470 3.391 3.292 3.523 . 0 0 "[ . 1 . 2]" 1
160 1 31 SER H 1 32 ASN H 4.670 . 4.670 2.188 2.064 2.390 . 0 0 "[ . 1 . 2]" 1
161 1 29 ILE HB 1 31 SER H 4.680 . 4.680 4.327 4.302 4.393 . 0 0 "[ . 1 . 2]" 1
162 1 30 ALA HA 1 31 SER H 4.970 . 4.970 3.191 3.154 3.225 . 0 0 "[ . 1 . 2]" 1
163 1 31 SER HA 1 32 ASN H . . 4.980 3.461 3.289 3.532 . 0 0 "[ . 1 . 2]" 1
164 1 28 SER HA 1 31 SER H 5.320 . 5.320 4.072 3.788 4.283 . 0 0 "[ . 1 . 2]" 1
165 1 29 ILE HB 1 32 ASN H 5.370 . 5.370 4.784 4.668 4.874 . 0 0 "[ . 1 . 2]" 1
166 1 32 ASN HB3 1 33 TYR H 5.570 . 5.570 3.005 2.604 3.980 . 0 0 "[ . 1 . 2]" 1
167 1 34 VAL HA 1 35 GLN HB3 4.990 . 4.990 4.426 4.086 4.625 . 0 0 "[ . 1 . 2]" 1
168 1 33 TYR HA 1 34 VAL H 5.030 . 5.030 2.182 2.137 2.254 . 0 0 "[ . 1 . 2]" 1
169 1 34 VAL HA 1 52 ASP H 5.240 . 5.240 5.359 5.105 5.945 0.705 13 1 "[ . 1 + . 2]" 1
170 1 34 VAL HA 1 93 SER H 5.240 . 5.240 5.037 4.585 5.275 0.035 7 0 "[ . 1 . 2]" 1
171 1 34 VAL HA 1 35 GLN H 5.240 . 5.240 2.200 2.095 2.285 . 0 0 "[ . 1 . 2]" 1
172 1 35 GLN HA 1 51 GLU H 5.290 . 5.290 4.339 3.770 4.814 . 0 0 "[ . 1 . 2]" 1
173 1 34 VAL MG2 1 35 GLN H 5.350 . 5.350 3.962 3.706 4.179 . 0 0 "[ . 1 . 2]" 1
174 1 35 GLN HA 1 36 TRP HD1 5.510 . 5.510 3.103 2.307 4.129 . 0 0 "[ . 1 . 2]" 1
175 1 35 GLN HB2 1 36 TRP H 5.210 . 5.210 2.937 2.277 3.917 . 0 0 "[ . 1 . 2]" 1
176 1 36 TRP H 1 49 ILE H . . 4.840 2.941 2.686 3.224 . 0 0 "[ . 1 . 2]" 1
177 1 36 TRP H 1 36 TRP HD1 5.450 . 5.450 2.728 2.083 3.312 . 0 0 "[ . 1 . 2]" 1
178 1 36 TRP HA 1 48 VAL QG 5.490 . 5.490 5.236 4.898 5.829 0.339 4 0 "[ . 1 . 2]" 1
179 1 35 GLN HG3 1 36 TRP H 5.620 . 5.620 3.839 1.866 4.994 . 0 0 "[ . 1 . 2]" 1
180 1 37 TYR HA 1 48 VAL QG 4.920 . 4.920 3.878 2.882 4.070 . 0 0 "[ . 1 . 2]" 1
181 1 36 TRP HA 1 37 TYR H 5.170 . 5.170 2.138 2.110 2.259 . 0 0 "[ . 1 . 2]" 1
182 1 37 TYR H 1 37 TYR HD2 5.240 . 5.240 4.454 3.069 5.521 0.281 9 0 "[ . 1 . 2]" 1
183 1 37 TYR HB3 1 46 THR H 5.550 . 5.550 4.345 3.453 5.049 . 0 0 "[ . 1 . 2]" 1
184 1 37 TYR HA 1 38 GLN H 5.130 . 5.130 2.217 2.177 2.256 . 0 0 "[ . 1 . 2]" 1
185 1 38 GLN QG 1 85 ASP HA . . 4.660 5.579 4.756 6.076 1.416 1 17 "[+** *********-** **]" 1
186 1 38 GLN HE22 1 63 PHE HZ 5.290 . 5.290 4.433 2.297 4.819 . 0 0 "[ . 1 . 2]" 1
187 1 38 GLN HE22 1 48 VAL QG 5.330 . 5.330 3.061 2.445 3.958 . 0 0 "[ . 1 . 2]" 1
188 1 38 GLN H 1 48 VAL QG 5.340 . 5.340 3.633 2.698 3.906 . 0 0 "[ . 1 . 2]" 1
189 1 38 GLN HE21 1 63 PHE HZ 5.350 . 5.350 3.376 1.836 4.073 . 0 0 "[ . 1 . 2]" 1
190 1 38 GLN HE21 1 89 TYR QE 5.370 . 5.370 2.788 1.862 3.494 . 0 0 "[ . 1 . 2]" 1
191 1 38 GLN HA 1 89 TYR QE 5.440 . 5.440 5.345 4.894 5.628 0.188 13 0 "[ . 1 . 2]" 1
192 1 38 GLN HE21 1 85 ASP HA 5.480 . 5.480 4.959 4.775 5.055 . 0 0 "[ . 1 . 2]" 1
193 1 38 GLN HA 1 39 GLN H 4.770 . 4.770 2.150 2.118 2.189 . 0 0 "[ . 1 . 2]" 1
194 1 38 GLN QG 1 39 GLN H 4.880 . 4.880 4.233 2.680 4.824 . 0 0 "[ . 1 . 2]" 1
195 1 39 GLN HA 1 39 GLN HE21 4.950 . 4.950 3.147 1.761 4.496 0.039 7 0 "[ . 1 . 2]" 1
196 1 39 GLN HA 1 39 GLN HE22 4.980 . 4.980 4.170 3.233 4.504 . 0 0 "[ . 1 . 2]" 1
197 1 39 GLN H 1 39 GLN HG2 5.040 . 5.040 4.475 3.885 4.632 . 0 0 "[ . 1 . 2]" 1
198 1 39 GLN H 1 88 ASP H 5.390 . 5.390 3.423 3.259 3.645 . 0 0 "[ . 1 . 2]" 1
199 1 39 GLN H 1 89 TYR HA . . 5.370 4.004 3.617 4.313 . 0 0 "[ . 1 . 2]" 1
200 1 43 SER H 1 44 SER H 5.100 . 5.100 4.296 3.657 4.568 . 0 0 "[ . 1 . 2]" 1
201 1 42 GLY HA3 1 43 SER H 5.150 . 5.150 3.205 2.913 3.370 . 0 0 "[ . 1 . 2]" 1
202 1 43 SER HB3 1 44 SER H 4.520 . 4.520 3.623 2.264 4.379 . 0 0 "[ . 1 . 2]" 1
203 1 44 SER QB 1 45 PRO QB 5.140 . 5.140 4.781 4.433 5.753 0.613 20 1 "[ . 1 . +]" 1
204 1 39 GLN HA 1 46 THR H 5.260 . 5.260 4.107 3.643 4.435 . 0 0 "[ . 1 . 2]" 1
205 1 47 THR MG 1 48 VAL H 5.110 . 5.110 3.007 2.875 3.188 . 0 0 "[ . 1 . 2]" 1
206 1 37 TYR HA 1 47 THR MG 5.290 . 5.290 4.094 3.457 4.647 . 0 0 "[ . 1 . 2]" 1
207 1 48 VAL HA 1 55 ARG QB 5.030 . 5.030 6.531 4.086 7.585 2.555 6 16 "[*****+ *1** -******]" 1
208 1 48 VAL H 1 49 ILE H 5.170 . 5.170 2.467 2.445 2.487 . 0 0 "[ . 1 . 2]" 1
209 1 48 VAL HA 1 59 VAL MG1 5.270 . 5.270 2.526 2.243 3.112 . 0 0 "[ . 1 . 2]" 1
210 1 37 TYR HA 1 48 VAL H 5.410 . 5.410 2.870 2.499 3.118 . 0 0 "[ . 1 . 2]" 1
211 1 38 GLN HA 1 48 VAL QG 5.420 . 5.420 4.844 4.059 5.361 . 0 0 "[ . 1 . 2]" 1
212 1 48 VAL HA 1 59 VAL MG2 5.430 . 5.430 2.320 2.043 3.558 . 0 0 "[ . 1 . 2]" 1
213 1 48 VAL QG 1 49 ILE H . . 4.800 3.124 2.917 3.374 . 0 0 "[ . 1 . 2]" 1
214 1 48 VAL QG 1 89 TYR QE 5.530 . 5.530 4.040 3.145 4.868 . 0 0 "[ . 1 . 2]" 1
215 1 37 TYR HD1 1 48 VAL H 5.590 . 5.590 4.673 2.760 5.439 . 0 0 "[ . 1 . 2]" 1
216 1 37 TYR HB2 1 48 VAL H 5.780 . 5.780 5.548 5.243 5.861 0.081 2 0 "[ . 1 . 2]" 1
217 1 47 THR MG 1 49 ILE H 4.880 . 4.880 2.727 2.398 3.028 . 0 0 "[ . 1 . 2]" 1
218 1 49 ILE H 1 49 ILE MD 5.190 . 5.190 4.258 4.092 4.492 . 0 0 "[ . 1 . 2]" 1
219 1 48 VAL HB 1 49 ILE H 5.450 . 5.450 3.059 2.799 3.213 . 0 0 "[ . 1 . 2]" 1
220 1 49 ILE H 1 50 TYR HB2 5.460 . 5.460 4.980 4.848 5.011 . 0 0 "[ . 1 . 2]" 1
221 1 49 ILE H 1 63 PHE QB 5.460 . 5.460 5.522 5.260 5.838 0.378 13 0 "[ . 1 . 2]" 1
222 1 48 VAL HA 1 49 ILE H 5.540 . 5.540 3.552 3.504 3.587 . 0 0 "[ . 1 . 2]" 1
223 1 36 TRP HD1 1 49 ILE H 5.630 . 5.630 4.257 3.605 4.699 . 0 0 "[ . 1 . 2]" 1
224 1 47 THR HB 1 49 ILE H 5.640 . 5.640 4.858 4.046 5.233 . 0 0 "[ . 1 . 2]" 1
225 1 36 TRP HA 1 49 ILE H 5.690 . 5.690 4.995 4.662 5.262 . 0 0 "[ . 1 . 2]" 1
226 1 49 ILE HA 1 50 TYR H 5.160 . 5.160 2.192 2.088 2.277 . 0 0 "[ . 1 . 2]" 1
227 1 49 ILE MG 1 50 TYR H 5.200 . 5.200 2.261 2.000 2.625 . 0 0 "[ . 1 . 2]" 1
228 1 50 TYR H 1 54 GLN HG3 5.250 . 5.250 4.038 2.471 4.787 . 0 0 "[ . 1 . 2]" 1
229 1 35 GLN HB3 1 50 TYR HA 5.510 . 5.510 3.403 2.274 4.630 . 0 0 "[ . 1 . 2]" 1
230 1 50 TYR H 1 50 TYR HD2 5.510 . 5.510 4.823 4.331 5.304 . 0 0 "[ . 1 . 2]" 1
231 1 33 TYR HB3 1 51 GLU H 5.220 . 5.220 4.164 3.513 4.851 . 0 0 "[ . 1 . 2]" 1
232 1 51 GLU HG2 1 53 ASN HB3 5.470 . 5.470 2.592 2.299 4.193 . 0 0 "[ . 1 . 2]" 1
233 1 35 GLN HB3 1 51 GLU H 5.490 . 5.490 4.175 3.083 5.073 . 0 0 "[ . 1 . 2]" 1
234 1 51 GLU HG3 1 52 ASP H 5.030 . 5.030 4.578 4.532 4.616 . 0 0 "[ . 1 . 2]" 1
235 1 52 ASP H 1 53 ASN H 5.090 . 5.090 2.821 2.728 2.946 . 0 0 "[ . 1 . 2]" 1
236 1 51 GLU HA 1 52 ASP H 5.230 . 5.230 2.983 2.882 3.029 . 0 0 "[ . 1 . 2]" 1
237 1 49 ILE MG 1 52 ASP HA 5.300 . 5.300 2.136 2.017 2.208 . 0 0 "[ . 1 . 2]" 1
238 1 34 VAL HB 1 52 ASP H 5.500 . 5.500 4.793 4.393 5.012 . 0 0 "[ . 1 . 2]" 1
239 1 49 ILE MG 1 53 ASN HA 4.850 . 4.850 3.800 3.641 3.997 . 0 0 "[ . 1 . 2]" 1
240 1 53 ASN H 1 67 ILE MG 4.930 . 4.930 6.829 5.653 7.383 2.453 15 20 [*-************+*****] 1
241 1 52 ASP HB2 1 53 ASN H 4.990 . 4.990 4.381 4.106 4.526 . 0 0 "[ . 1 . 2]" 1
242 1 53 ASN HA 1 54 GLN QB 5.030 . 5.030 5.191 5.089 5.490 0.460 2 0 "[ . 1 . 2]" 1
243 1 53 ASN HA 1 67 ILE MG 5.170 . 5.170 6.505 5.259 7.310 2.140 20 19 "[* *************-***+]" 1
244 1 53 ASN HB3 1 54 GLN H 5.250 . 5.250 2.975 2.591 3.597 . 0 0 "[ . 1 . 2]" 1
245 1 53 ASN HA 1 66 SER QB 5.330 . 5.330 6.065 5.053 7.002 1.672 15 13 "[* * *****1 -* + ***]" 1
246 1 51 GLU HB3 1 53 ASN H 5.490 . 5.490 2.673 2.487 2.964 . 0 0 "[ . 1 . 2]" 1
247 1 53 ASN H 1 53 ASN HD22 5.660 . 5.660 5.059 4.283 5.220 . 0 0 "[ . 1 . 2]" 1
248 1 51 GLU HB3 1 54 GLN HG2 4.890 . 4.890 3.928 2.683 4.512 . 0 0 "[ . 1 . 2]" 1
249 1 54 GLN H 1 54 GLN HG2 5.080 . 5.080 3.982 3.352 4.361 . 0 0 "[ . 1 . 2]" 1
250 1 53 ASN HD22 1 54 GLN HA 5.520 . 5.520 3.152 2.762 4.553 . 0 0 "[ . 1 . 2]" 1
251 1 54 GLN HA 1 54 GLN HE21 5.630 . 5.630 3.251 1.952 5.010 . 0 0 "[ . 1 . 2]" 1
252 1 54 GLN HA 1 55 ARG H 4.970 . 4.970 2.269 2.189 2.456 . 0 0 "[ . 1 . 2]" 1
253 1 49 ILE QG 1 55 ARG HA 5.150 . 5.150 3.030 2.337 3.994 . 0 0 "[ . 1 . 2]" 1
254 1 49 ILE MD 1 55 ARG HA 5.330 . 5.330 4.591 3.902 5.613 0.283 7 0 "[ . 1 . 2]" 1
255 1 55 ARG HD2 1 63 PHE QB 5.400 . 5.400 3.873 2.868 4.719 . 0 0 "[ . 1 . 2]" 1
256 1 55 ARG HA 1 55 ARG HD2 5.520 . 5.520 4.025 2.290 4.759 . 0 0 "[ . 1 . 2]" 1
257 1 55 ARG HA 1 59 VAL MG2 5.560 . 5.560 4.090 3.789 4.730 . 0 0 "[ . 1 . 2]" 1
258 1 55 ARG QG 1 57 SER HA 5.470 . 5.470 5.226 4.412 6.644 1.174 14 3 "[ . 1 * +- 2]" 1
259 1 59 VAL H 1 59 VAL MG2 4.540 . 4.540 2.133 1.764 3.618 0.036 4 0 "[ . 1 . 2]" 1
260 1 58 GLY HA2 1 59 VAL H 4.880 . 4.880 3.551 3.493 3.584 . 0 0 "[ . 1 . 2]" 1
261 1 56 PRO HD2 1 59 VAL H 4.970 . 4.970 4.371 4.132 4.527 . 0 0 "[ . 1 . 2]" 1
262 1 48 VAL QG 1 59 VAL MG2 5.180 . 5.180 2.332 1.981 2.822 . 0 0 "[ . 1 . 2]" 1
263 1 55 ARG QG 1 59 VAL MG2 5.190 . 5.190 3.382 2.392 4.084 . 0 0 "[ . 1 . 2]" 1
264 1 48 VAL HA 1 59 VAL HB 5.200 . 5.200 3.691 3.020 4.045 . 0 0 "[ . 1 . 2]" 1
265 1 56 PRO HB2 1 59 VAL MG1 5.200 . 5.200 3.000 2.309 3.961 . 0 0 "[ . 1 . 2]" 1
266 1 56 PRO HD2 1 59 VAL MG2 5.320 . 5.320 2.327 2.074 3.567 . 0 0 "[ . 1 . 2]" 1
267 1 56 PRO HB2 1 59 VAL H 5.630 . 5.630 2.578 2.325 2.856 . 0 0 "[ . 1 . 2]" 1
268 1 60 PRO QB 1 61 ASP H . . 4.540 3.180 2.659 3.554 . 0 0 "[ . 1 . 2]" 1
269 1 60 PRO QB 1 84 GLU QB 5.470 . 5.470 5.621 4.054 7.294 1.824 5 8 "[ - +* * * ** .* 2]" 1
270 1 60 PRO QB 1 63 PHE QD 5.580 . 5.580 4.276 3.240 5.112 . 0 0 "[ . 1 . 2]" 1
271 1 61 ASP H 1 84 GLU QB 4.960 . 4.960 9.246 7.761 10.731 5.771 8 20 [*-*****+************] 1
272 1 61 ASP H 1 62 ARG H 5.260 . 5.260 2.770 2.645 2.989 . 0 0 "[ . 1 . 2]" 1
273 1 62 ARG HA 1 63 PHE QB 5.360 . 5.360 5.473 5.199 5.633 0.273 14 0 "[ . 1 . 2]" 1
274 1 63 PHE HA 1 64 SER QB 4.730 . 4.730 3.993 3.958 4.019 . 0 0 "[ . 1 . 2]" 1
275 1 62 ARG HA 1 63 PHE H 4.850 . 4.850 3.420 3.114 3.537 . 0 0 "[ . 1 . 2]" 1
276 1 63 PHE H 1 63 PHE QD 4.870 . 4.870 2.148 1.863 2.571 . 0 0 "[ . 1 . 2]" 1
277 1 59 VAL MG2 1 63 PHE H 5.150 . 5.150 4.764 3.421 5.465 0.315 2 0 "[ . 1 . 2]" 1
278 1 55 ARG QG 1 63 PHE H 5.380 . 5.380 4.466 3.544 4.785 . 0 0 "[ . 1 . 2]" 1
279 1 61 ASP QB 1 63 PHE H 5.560 . 5.560 4.345 3.962 4.810 . 0 0 "[ . 1 . 2]" 1
280 1 64 SER QB 1 77 THR MG 4.580 . 4.580 3.065 2.362 3.293 . 0 0 "[ . 1 . 2]" 1
281 1 63 PHE HA 1 64 SER H 4.680 . 4.680 2.206 2.139 2.294 . 0 0 "[ . 1 . 2]" 1
282 1 49 ILE QG 1 64 SER QB 4.980 . 4.980 6.315 5.706 6.801 1.821 15 20 [*********-****+*****] 1
283 1 63 PHE QB 1 64 SER H 5.020 . 5.020 2.959 2.726 3.169 . 0 0 "[ . 1 . 2]" 1
284 1 49 ILE MD 1 64 SER HA 5.050 . 5.050 3.272 2.785 4.043 . 0 0 "[ . 1 . 2]" 1
285 1 64 SER H 1 76 LEU HG 5.090 . 5.090 2.388 2.216 2.701 . 0 0 "[ . 1 . 2]" 1
286 1 64 SER H 1 78 ILE HA . . 5.130 3.032 2.766 3.187 . 0 0 "[ . 1 . 2]" 1
287 1 49 ILE MD 1 64 SER H 5.350 . 5.350 3.574 3.021 3.946 . 0 0 "[ . 1 . 2]" 1
288 1 49 ILE QG 1 64 SER HA 5.370 . 5.370 4.945 4.190 5.643 0.273 15 0 "[ . 1 . 2]" 1
289 1 64 SER HA 1 65 GLY H 4.740 . 4.740 1.985 1.961 1.997 . 0 0 "[ . 1 . 2]" 1
290 1 49 ILE MD 1 65 GLY H 4.820 . 4.820 2.936 2.315 3.809 . 0 0 "[ . 1 . 2]" 1
291 1 49 ILE MG 1 65 GLY H 5.130 . 5.130 4.097 3.497 4.894 . 0 0 "[ . 1 . 2]" 1
292 1 53 ASN HA 1 65 GLY H 5.420 . 5.420 4.684 3.911 4.970 . 0 0 "[ . 1 . 2]" 1
293 1 65 GLY HA2 1 76 LEU HB2 5.430 . 5.430 2.358 2.214 2.711 . 0 0 "[ . 1 . 2]" 1
294 1 49 ILE QG 1 65 GLY HA3 5.450 . 5.450 4.548 3.807 5.311 . 0 0 "[ . 1 . 2]" 1
295 1 53 ASN H 1 66 SER H 4.410 . 4.410 7.636 6.755 8.203 3.793 15 20 [*-************+*****] 1
296 1 65 GLY HA2 1 66 SER H 4.570 . 4.570 2.184 2.131 2.215 . 0 0 "[ . 1 . 2]" 1
297 1 66 SER H 1 75 SER H 4.830 . 4.830 4.313 4.247 4.367 . 0 0 "[ . 1 . 2]" 1
298 1 66 SER H 1 67 ILE MG 5.050 . 5.050 3.920 3.603 4.245 . 0 0 "[ . 1 . 2]" 1
299 1 66 SER QB 1 75 SER HA 5.070 . 5.070 6.572 6.116 7.105 2.035 5 20 [****+*******-*******] 1
300 1 53 ASN HA 1 66 SER H 5.330 . 5.330 6.223 5.306 6.979 1.649 6 15 "[* * *+*-*1*** * ****]" 1
301 1 66 SER H 1 75 SER QB 5.400 . 5.400 4.664 4.494 4.796 . 0 0 "[ . 1 . 2]" 1
302 1 29 ILE MD 1 68 ASP H 4.430 . 4.430 3.017 2.694 3.439 . 0 0 "[ . 1 . 2]" 1
303 1 67 ILE HA 1 68 ASP H 4.510 . 4.510 2.338 2.272 2.456 . 0 0 "[ . 1 . 2]" 1
304 1 68 ASP H 1 74 ALA HA 4.840 . 4.840 4.120 3.804 4.335 . 0 0 "[ . 1 . 2]" 1
305 1 67 ILE HB 1 68 ASP H 5.140 . 5.140 2.393 2.198 2.513 . 0 0 "[ . 1 . 2]" 1
306 1 67 ILE HG12 1 68 ASP H 5.310 . 5.310 4.803 4.533 4.895 . 0 0 "[ . 1 . 2]" 1
307 1 68 ASP H 1 73 SER H 5.330 . 5.330 4.716 4.430 4.881 . 0 0 "[ . 1 . 2]" 1
308 1 71 SER H 1 73 SER H 4.450 . 4.450 3.836 3.707 3.920 . 0 0 "[ . 1 . 2]" 1
309 1 29 ILE MD 1 71 SER QB 5.300 . 5.300 3.845 3.592 3.974 . 0 0 "[ . 1 . 2]" 1
310 1 67 ILE HA 1 71 SER QB 5.330 . 5.330 8.250 6.593 8.559 3.229 9 20 [********+***-*******] 1
311 1 29 ILE MD 1 71 SER H 5.430 . 5.430 2.934 2.619 3.886 . 0 0 "[ . 1 . 2]" 1
312 1 71 SER H 1 72 ASN H 4.550 . 4.550 2.295 2.177 2.394 . 0 0 "[ . 1 . 2]" 1
313 1 70 SER QB 1 72 ASN H 4.770 . 4.770 2.725 2.466 2.864 . 0 0 "[ . 1 . 2]" 1
314 1 29 ILE MG 1 72 ASN HA 4.790 . 4.790 4.628 3.501 5.182 0.392 12 0 "[ . 1 . 2]" 1
315 1 29 ILE MD 1 72 ASN H 4.860 . 4.860 2.717 2.527 4.093 . 0 0 "[ . 1 . 2]" 1
316 1 29 ILE HG12 1 72 ASN HA 5.170 . 5.170 3.943 3.679 4.364 . 0 0 "[ . 1 . 2]" 1
317 1 29 ILE HB 1 72 ASN H 5.380 . 5.380 5.751 5.646 6.367 0.987 13 2 "[ . - 1 + . 2]" 1
318 1 28 SER HA 1 72 ASN H 5.590 . 5.590 6.224 5.354 6.513 0.923 19 17 "[****-* ***** ** **+*]" 1
319 1 29 ILE H 1 72 ASN H 5.660 . 5.660 5.208 4.826 5.429 . 0 0 "[ . 1 . 2]" 1
320 1 29 ILE MG 1 73 SER H 4.590 . 4.590 3.746 3.144 3.922 . 0 0 "[ . 1 . 2]" 1
321 1 72 ASN HA 1 73 SER H 4.640 . 4.640 3.505 3.352 3.538 . 0 0 "[ . 1 . 2]" 1
322 1 71 SER QB 1 73 SER H 4.690 . 4.690 5.214 4.763 5.394 0.704 16 16 "[*****- **** *.+****]" 1
323 1 72 ASN HB3 1 73 SER H 4.960 . 4.960 2.866 2.694 3.388 . 0 0 "[ . 1 . 2]" 1
324 1 73 SER H 1 74 ALA H 5.000 . 5.000 4.344 4.298 4.388 . 0 0 "[ . 1 . 2]" 1
325 1 73 SER HA 1 74 ALA H . . 4.860 2.466 2.406 2.554 . 0 0 "[ . 1 . 2]" 1
326 1 29 ILE HB 1 73 SER H 5.050 . 5.050 4.515 4.380 4.681 . 0 0 "[ . 1 . 2]" 1
327 1 29 ILE MG 1 73 SER HA 5.090 . 5.090 2.098 2.040 2.154 . 0 0 "[ . 1 . 2]" 1
328 1 23 THR MG 1 73 SER HB3 5.100 . 5.100 2.813 2.686 3.221 . 0 0 "[ . 1 . 2]" 1
329 1 68 ASP HB2 1 73 SER H 5.230 . 5.230 4.417 4.034 4.743 . 0 0 "[ . 1 . 2]" 1
330 1 23 THR HA 1 73 SER HB3 5.510 . 5.510 3.426 2.961 3.712 . 0 0 "[ . 1 . 2]" 1
331 1 73 SER HB3 1 74 ALA H 4.840 . 4.840 3.838 3.707 3.929 . 0 0 "[ . 1 . 2]" 1
332 1 29 ILE MG 1 74 ALA H 4.910 . 4.910 2.543 2.170 3.067 . 0 0 "[ . 1 . 2]" 1
333 1 67 ILE HA 1 74 ALA HA 5.070 . 5.070 3.096 2.837 3.298 . 0 0 "[ . 1 . 2]" 1
334 1 73 SER HB2 1 74 ALA HA 5.390 . 5.390 4.791 4.698 4.921 . 0 0 "[ . 1 . 2]" 1
335 1 19 THR MG 1 75 SER QB 4.570 . 4.570 3.012 2.571 3.314 . 0 0 "[ . 1 . 2]" 1
336 1 74 ALA HA 1 75 SER H 4.670 . 4.670 2.091 2.070 2.115 . 0 0 "[ . 1 . 2]" 1
337 1 21 SER HA 1 75 SER HA 5.140 . 5.140 2.741 2.414 3.074 . 0 0 "[ . 1 . 2]" 1
338 1 75 SER QB 1 77 THR H 5.140 . 5.140 5.280 5.135 5.426 0.286 7 0 "[ . 1 . 2]" 1
339 1 75 SER HA 1 76 LEU HB3 5.230 . 5.230 4.292 4.163 4.373 . 0 0 "[ . 1 . 2]" 1
340 1 75 SER QB 1 76 LEU H . . 5.040 3.336 3.152 3.476 . 0 0 "[ . 1 . 2]" 1
341 1 67 ILE HA 1 75 SER H 5.340 . 5.340 2.689 2.146 3.005 . 0 0 "[ . 1 . 2]" 1
342 1 75 SER HA 1 76 LEU H 4.930 . 4.930 2.057 2.022 2.089 . 0 0 "[ . 1 . 2]" 1
343 1 19 THR MG 1 76 LEU H 5.400 . 5.400 3.216 2.915 4.471 . 0 0 "[ . 1 . 2]" 1
344 1 21 SER HA 1 76 LEU H 5.460 . 5.460 3.654 3.332 4.006 . 0 0 "[ . 1 . 2]" 1
345 1 76 LEU HA 1 77 THR H 4.600 . 4.600 2.190 2.159 2.221 . 0 0 "[ . 1 . 2]" 1
346 1 64 SER QB 1 77 THR H 4.700 . 4.700 1.955 1.804 2.285 . 0 0 "[ . 1 . 2]" 1
347 1 77 THR MG 1 79 SER HA 4.750 . 4.750 3.813 3.669 3.938 . 0 0 "[ . 1 . 2]" 1
348 1 76 LEU HG 1 77 THR H 4.780 . 4.780 2.351 2.127 2.535 . 0 0 "[ . 1 . 2]" 1
349 1 77 THR MG 1 78 ILE H 4.810 . 4.810 2.758 2.663 2.971 . 0 0 "[ . 1 . 2]" 1
350 1 17 THR HB 1 77 THR MG 4.870 . 4.870 3.275 2.974 3.681 . 0 0 "[ . 1 . 2]" 1
351 1 76 LEU HG 1 77 THR HA 4.900 . 4.900 3.662 3.611 3.705 . 0 0 "[ . 1 . 2]" 1
352 1 65 GLY HA2 1 77 THR H 5.340 . 5.340 4.266 3.743 4.543 . 0 0 "[ . 1 . 2]" 1
353 1 76 LEU HG 1 78 ILE H 4.550 . 4.550 4.056 3.977 4.101 . 0 0 "[ . 1 . 2]" 1
354 1 77 THR HA 1 78 ILE H 4.680 . 4.680 2.136 2.088 2.174 . 0 0 "[ . 1 . 2]" 1
355 1 78 ILE H 1 78 ILE MD 4.930 . 4.930 3.431 2.952 3.874 . 0 0 "[ . 1 . 2]" 1
356 1 78 ILE H 1 79 SER QB 5.250 . 5.250 5.329 5.035 5.879 0.629 20 2 "[ . 1 . -+]" 1
357 1 78 ILE MG 1 108 LEU MD2 5.350 . 5.350 3.699 3.184 4.128 . 0 0 "[ . 1 . 2]" 1
358 1 78 ILE MG 1 81 LEU MD1 5.350 . 5.350 2.765 2.328 3.388 . 0 0 "[ . 1 . 2]" 1
359 1 20 ILE H 1 78 ILE H 5.690 . 5.690 4.321 4.129 4.482 . 0 0 "[ . 1 . 2]" 1
360 1 78 ILE HA 1 79 SER H 4.510 . 4.510 2.139 2.088 2.189 . 0 0 "[ . 1 . 2]" 1
361 1 17 THR HB 1 79 SER H 4.600 . 4.600 5.559 5.150 5.977 1.377 20 20 [******-************+] 1
362 1 17 THR MG 1 79 SER HA 4.850 . 4.850 2.276 2.067 2.643 . 0 0 "[ . 1 . 2]" 1
363 1 77 THR MG 1 79 SER QB 4.880 . 4.880 3.145 2.736 3.656 . 0 0 "[ . 1 . 2]" 1
364 1 17 THR MG 1 79 SER QB 5.020 . 5.020 3.060 2.366 3.750 . 0 0 "[ . 1 . 2]" 1
365 1 18 VAL H 1 79 SER HA 5.070 . 5.070 4.099 3.526 4.589 . 0 0 "[ . 1 . 2]" 1
366 1 17 THR HB 1 79 SER HA 5.210 . 5.210 3.584 2.973 4.138 . 0 0 "[ . 1 . 2]" 1
367 1 17 THR HA 1 79 SER HA 5.360 . 5.360 3.225 2.701 3.849 . 0 0 "[ . 1 . 2]" 1
368 1 81 LEU H 1 81 LEU MD2 5.050 . 5.050 3.972 3.486 4.221 . 0 0 "[ . 1 . 2]" 1
369 1 80 GLY HA3 1 81 LEU H 5.130 . 5.130 3.525 3.396 3.575 . 0 0 "[ . 1 . 2]" 1
370 1 16 LYS H 1 81 LEU H 5.670 . 5.670 4.494 3.366 5.180 . 0 0 "[ . 1 . 2]" 1
371 1 61 ASP QB 1 82 LYS QB 5.290 . 5.290 10.728 8.804 11.924 6.634 8 20 [*-*****+************] 1
372 1 82 LYS HG3 1 83 THR H . . 4.720 3.670 3.286 4.208 . 0 0 "[ . 1 . 2]" 1
373 1 82 LYS HG3 1 84 GLU H . . 5.230 4.828 4.626 4.903 . 0 0 "[ . 1 . 2]" 1
374 1 82 LYS HA 1 83 THR H 4.540 . 4.540 2.542 2.463 2.613 . 0 0 "[ . 1 . 2]" 1
375 1 82 LYS QB 1 83 THR H 4.750 . 4.750 2.434 2.030 2.678 . 0 0 "[ . 1 . 2]" 1
376 1 82 LYS HG2 1 83 THR H 4.860 . 4.860 2.447 1.914 3.167 . 0 0 "[ . 1 . 2]" 1
377 1 83 THR HB 1 110 VAL MG1 . . 4.870 3.613 3.249 3.896 . 0 0 "[ . 1 . 2]" 1
378 1 83 THR HB 1 110 VAL HB 4.960 . 4.960 4.087 3.859 4.350 . 0 0 "[ . 1 . 2]" 1
379 1 83 THR H 1 110 VAL MG1 5.240 . 5.240 2.968 2.643 3.253 . 0 0 "[ . 1 . 2]" 1
380 1 83 THR HA 1 110 VAL MG1 5.310 . 5.310 2.533 2.215 2.982 . 0 0 "[ . 1 . 2]" 1
381 1 83 THR HB 1 86 GLU HB2 5.360 . 5.360 4.489 3.937 4.861 . 0 0 "[ . 1 . 2]" 1
382 1 82 LYS QD 1 83 THR H 5.680 . 5.680 3.972 3.635 4.527 . 0 0 "[ . 1 . 2]" 1
383 1 84 GLU H 1 84 GLU QG 4.400 . 4.400 2.983 1.972 4.062 . 0 0 "[ . 1 . 2]" 1
384 1 82 LYS QD 1 84 GLU H 4.940 . 4.940 4.211 3.756 4.871 . 0 0 "[ . 1 . 2]" 1
385 1 82 LYS HG2 1 84 GLU H 4.940 . 4.940 4.045 3.529 4.481 . 0 0 "[ . 1 . 2]" 1
386 1 82 LYS HA 1 84 GLU H 5.020 . 5.020 3.814 3.732 3.892 . 0 0 "[ . 1 . 2]" 1
387 1 82 LYS QB 1 84 GLU QG 5.070 . 5.070 3.462 2.202 4.736 . 0 0 "[ . 1 . 2]" 1
388 1 84 GLU H 1 85 ASP H 5.070 . 5.070 2.526 2.385 2.612 . 0 0 "[ . 1 . 2]" 1
389 1 82 LYS QD 1 84 GLU QG 5.140 . 5.140 4.519 3.215 6.046 0.906 5 4 "[ * + - 1 . * 2]" 1
390 1 84 GLU HA 1 85 ASP H 5.330 . 5.330 3.566 3.537 3.585 . 0 0 "[ . 1 . 2]" 1
391 1 83 THR HB 1 84 GLU H 5.520 . 5.520 4.282 4.101 4.372 . 0 0 "[ . 1 . 2]" 1
392 1 85 ASP H 1 86 GLU HB2 4.560 . 4.560 4.693 4.551 4.784 0.224 10 0 "[ . 1 . 2]" 1
393 1 81 LEU HA 1 85 ASP H 4.640 . 4.640 4.189 4.146 4.223 . 0 0 "[ . 1 . 2]" 1
394 1 85 ASP H 1 86 GLU H . . 4.650 2.621 2.522 2.749 . 0 0 "[ . 1 . 2]" 1
395 1 83 THR H 1 85 ASP H 4.930 . 4.930 4.459 4.386 4.480 . 0 0 "[ . 1 . 2]" 1
396 1 81 LEU MD1 1 85 ASP HB3 5.060 . 5.060 2.550 2.080 2.926 . 0 0 "[ . 1 . 2]" 1
397 1 85 ASP HB2 1 108 LEU MD2 5.160 . 5.160 4.031 3.312 4.591 . 0 0 "[ . 1 . 2]" 1
398 1 85 ASP HB2 1 110 VAL MG2 5.160 . 5.160 3.452 2.474 3.991 . 0 0 "[ . 1 . 2]" 1
399 1 85 ASP HB3 1 108 LEU MD2 5.250 . 5.250 2.770 2.188 3.257 . 0 0 "[ . 1 . 2]" 1
400 1 85 ASP HA 1 86 GLU H . . 5.260 3.369 3.286 3.465 . 0 0 "[ . 1 . 2]" 1
401 1 81 LEU HG 1 85 ASP H 5.320 . 5.320 3.881 3.603 4.142 . 0 0 "[ . 1 . 2]" 1
402 1 82 LYS HA 1 85 ASP H 5.430 . 5.430 4.406 4.341 4.508 . 0 0 "[ . 1 . 2]" 1
403 1 78 ILE MG 1 85 ASP HB3 5.560 . 5.560 3.875 3.276 4.330 . 0 0 "[ . 1 . 2]" 1
404 1 86 GLU H 1 86 GLU HB2 4.390 . 4.390 2.374 2.320 2.429 . 0 0 "[ . 1 . 2]" 1
405 1 86 GLU HA 1 110 VAL MG2 4.730 . 4.730 2.307 2.167 2.500 . 0 0 "[ . 1 . 2]" 1
406 1 86 GLU HB2 1 110 VAL MG2 4.860 . 4.860 2.323 2.176 2.742 . 0 0 "[ . 1 . 2]" 1
407 1 86 GLU HG3 1 110 VAL MG1 4.860 . 4.860 5.045 4.675 5.258 0.398 16 0 "[ . 1 . 2]" 1
408 1 86 GLU H 1 110 VAL MG2 4.900 . 4.900 2.428 2.003 2.847 . 0 0 "[ . 1 . 2]" 1
409 1 86 GLU HB3 1 87 ALA HA 5.010 . 5.010 4.792 4.717 4.823 . 0 0 "[ . 1 . 2]" 1
410 1 86 GLU HA 1 108 LEU HB3 5.060 . 5.060 3.850 3.403 4.392 . 0 0 "[ . 1 . 2]" 1
411 1 86 GLU H 1 86 GLU HG2 5.070 . 5.070 4.525 4.487 4.577 . 0 0 "[ . 1 . 2]" 1
412 1 83 THR HA 1 86 GLU HB2 5.130 . 5.130 2.680 2.422 3.026 . 0 0 "[ . 1 . 2]" 1
413 1 86 GLU HB2 1 110 VAL H . . 4.960 3.111 2.954 3.263 . 0 0 "[ . 1 . 2]" 1
414 1 86 GLU HG2 1 110 VAL MG2 5.330 . 5.330 4.262 4.072 4.492 . 0 0 "[ . 1 . 2]" 1
415 1 85 ASP HB2 1 86 GLU H 5.330 . 5.330 3.775 2.908 4.150 . 0 0 "[ . 1 . 2]" 1
416 1 86 GLU HB2 1 110 VAL MG1 5.380 . 5.380 3.894 3.707 4.134 . 0 0 "[ . 1 . 2]" 1
417 1 86 GLU H 1 108 LEU HG 5.530 . 5.530 5.662 4.943 6.068 0.538 19 1 "[ . 1 . +2]" 1
418 1 86 GLU H 1 86 GLU HG3 5.570 . 5.570 4.309 4.259 4.355 . 0 0 "[ . 1 . 2]" 1
419 1 86 GLU HG2 1 110 VAL H . . 5.260 3.881 3.571 4.143 . 0 0 "[ . 1 . 2]" 1
420 1 86 GLU HA 1 87 ALA H 4.870 . 4.870 2.149 2.125 2.173 . 0 0 "[ . 1 . 2]" 1
421 1 87 ALA HA 1 88 ASP H 5.070 . 5.070 2.617 2.520 2.731 . 0 0 "[ . 1 . 2]" 1
422 1 86 GLU HB2 1 87 ALA H 5.110 . 5.110 4.380 4.321 4.458 . 0 0 "[ . 1 . 2]" 1
423 1 87 ALA H 1 108 LEU HG 5.440 . 5.440 4.068 3.583 4.440 . 0 0 "[ . 1 . 2]" 1
424 1 86 GLU HG2 1 87 ALA H 5.450 . 5.450 3.154 2.866 3.451 . 0 0 "[ . 1 . 2]" 1
425 1 87 ALA H 1 108 LEU HB2 5.510 . 5.510 4.676 4.377 5.024 . 0 0 "[ . 1 . 2]" 1
426 1 87 ALA H 1 108 LEU H 5.710 . 5.710 3.853 3.532 4.076 . 0 0 "[ . 1 . 2]" 1
427 1 38 GLN HA 1 88 ASP H 5.280 . 5.280 4.761 4.675 4.799 . 0 0 "[ . 1 . 2]" 1
428 1 89 TYR HB2 1 108 LEU HB2 4.870 . 4.870 4.237 3.871 4.409 . 0 0 "[ . 1 . 2]" 1
429 1 90 TYR HB3 1 91 CYS HA 5.240 . 5.240 4.986 4.391 5.885 0.645 15 4 "[ . 1 * +-* 2]" 1
430 1 90 TYR HA 1 91 CYS H 5.390 . 5.390 2.296 2.172 2.376 . 0 0 "[ . 1 . 2]" 1
431 1 89 TYR HA 1 90 TYR H 5.530 . 5.530 2.203 2.137 2.292 . 0 0 "[ . 1 . 2]" 1
432 1 89 TYR HB3 1 90 TYR H 5.580 . 5.580 2.976 2.717 3.265 . 0 0 "[ . 1 . 2]" 1
433 1 91 CYS HA 1 103 GLY H 5.290 . 5.290 4.867 4.788 4.944 . 0 0 "[ . 1 . 2]" 1
434 1 35 GLN HB2 1 92 GLN H 4.750 . 4.750 4.355 4.289 4.453 . 0 0 "[ . 1 . 2]" 1
435 1 92 GLN QG 1 100 VAL QG 5.310 . 5.310 5.301 2.585 7.005 1.695 16 6 "[ - . ** *+ *2]" 1
436 1 34 VAL MG2 1 93 SER HA 4.910 . 4.910 3.626 3.186 4.133 . 0 0 "[ . 1 . 2]" 1
437 1 4 LEU MD1 1 93 SER H 5.110 . 5.110 3.806 3.316 4.412 . 0 0 "[ . 1 . 2]" 1
438 1 93 SER H 1 102 PHE HA 5.280 . 5.280 3.386 2.361 4.080 . 0 0 "[ . 1 . 2]" 1
439 1 2 PHE QE 1 93 SER H 5.460 . 5.460 10.451 7.754 12.138 6.678 6 20 [**-**+**************] 1
440 1 93 SER HA 1 94 TYR QD 5.520 . 5.520 3.658 3.267 3.882 . 0 0 "[ . 1 . 2]" 1
441 1 2 PHE QB 1 94 TYR HA 5.100 . 5.100 7.295 6.382 8.971 3.871 16 20 [************-**+****] 1
442 1 93 SER HA 1 94 TYR HA 5.440 . 5.440 4.475 4.355 4.565 . 0 0 "[ . 1 . 2]" 1
443 1 94 TYR HA 1 95 ASP H 4.880 . 4.880 2.167 2.061 2.289 . 0 0 "[ . 1 . 2]" 1
444 1 95 ASP HB3 1 96 SER HB2 4.900 . 4.900 4.051 3.560 4.435 . 0 0 "[ . 1 . 2]" 1
445 1 2 PHE QD 1 95 ASP H 4.950 . 4.950 7.797 5.226 9.990 5.040 4 19 "[***+-****** ********]" 1
446 1 97 SER HA 1 98 ASN H . . 5.050 3.006 2.795 3.363 . 0 0 "[ . 1 . 2]" 1
447 1 97 SER HA 1 98 ASN HD21 5.330 . 5.330 4.067 2.580 4.816 . 0 0 "[ . 1 . 2]" 1
448 1 98 ASN HA 1 99 HIS H 4.860 . 4.860 3.098 2.155 3.549 . 0 0 "[ . 1 . 2]" 1
449 1 94 TYR HB2 1 98 ASN HA 4.940 . 4.940 4.317 3.659 4.628 . 0 0 "[ . 1 . 2]" 1
450 1 98 ASN HB2 1 99 HIS H . . 4.980 2.354 1.790 4.285 0.010 11 0 "[ . 1 . 2]" 1
451 1 98 ASN H 1 98 ASN HD22 5.610 . 5.610 3.773 2.920 4.716 . 0 0 "[ . 1 . 2]" 1
452 1 94 TYR HB3 1 100 VAL QG 5.200 . 5.200 2.987 2.070 4.461 . 0 0 "[ . 1 . 2]" 1
453 1 100 VAL HA 1 101 VAL H 5.180 . 5.180 2.200 2.119 2.718 . 0 0 "[ . 1 . 2]" 1
454 1 2 PHE QE 1 101 VAL QG 5.580 . 5.580 4.591 2.434 6.217 0.637 6 3 "[ *+ 1 - 2]" 1
455 1 93 SER H 1 101 VAL H 5.620 . 5.620 3.543 2.921 4.700 . 0 0 "[ . 1 . 2]" 1
456 1 2 PHE QD 1 101 VAL H 5.750 . 5.750 7.325 5.309 9.537 3.787 6 17 "[ ****+** ****** ***-]" 1
457 1 102 PHE HA 1 103 GLY H 4.910 . 4.910 2.261 2.179 2.417 . 0 0 "[ . 1 . 2]" 1
458 1 4 LEU MD1 1 103 GLY H 5.120 . 5.120 3.372 1.737 4.307 0.063 18 0 "[ . 1 . 2]" 1
459 1 102 PHE HB2 1 103 GLY H 5.360 . 5.360 2.868 2.471 3.179 . 0 0 "[ . 1 . 2]" 1
460 1 4 LEU HB2 1 103 GLY H 5.580 . 5.580 4.804 4.232 5.211 . 0 0 "[ . 1 . 2]" 1
461 1 103 GLY QA 1 106 THR H 5.620 . 5.620 6.671 6.386 6.905 1.285 7 20 [*****-+*************] 1
462 1 103 GLY QA 1 105 GLY H 5.190 . 5.190 3.512 2.794 4.397 . 0 0 "[ . 1 . 2]" 1
463 1 90 TYR HA 1 105 GLY H 5.600 . 5.600 4.255 3.356 4.857 . 0 0 "[ . 1 . 2]" 1
464 1 9 SER HB3 1 106 THR MG 4.980 . 4.980 4.516 3.927 5.034 0.054 9 0 "[ . 1 . 2]" 1
465 1 20 ILE MG 1 106 THR HB 5.280 . 5.280 3.568 2.868 3.998 . 0 0 "[ . 1 . 2]" 1
466 1 20 ILE MD 1 106 THR HB 5.450 . 5.450 4.000 3.227 5.383 . 0 0 "[ . 1 . 2]" 1
467 1 107 LYS QG 1 108 LEU H 5.000 . 5.000 3.735 2.574 4.467 . 0 0 "[ . 1 . 2]" 1
468 1 86 GLU HG3 1 108 LEU HG 5.320 . 5.320 4.790 4.292 5.260 . 0 0 "[ . 1 . 2]" 1
469 1 108 LEU H 1 108 LEU MD1 5.410 . 5.410 4.170 3.985 4.261 . 0 0 "[ . 1 . 2]" 1
470 1 107 LYS QB 1 108 LEU H 5.500 . 5.500 3.639 3.231 3.988 . 0 0 "[ . 1 . 2]" 1
471 1 108 LEU HG 1 109 THR H . . 4.960 2.971 2.772 3.294 . 0 0 "[ . 1 . 2]" 1
472 1 89 TYR QD 1 108 LEU H 5.690 . 5.690 3.113 2.902 3.351 . 0 0 "[ . 1 . 2]" 1
473 1 108 LEU MD1 1 109 THR H 4.590 . 4.590 2.407 1.790 2.761 0.010 2 0 "[ . 1 . 2]" 1
474 1 109 THR HA 1 110 VAL H . . 4.660 2.146 2.118 2.173 . 0 0 "[ . 1 . 2]" 1
475 1 86 GLU HG3 1 109 THR HA 4.870 . 4.870 2.353 2.284 2.457 . 0 0 "[ . 1 . 2]" 1
476 1 109 THR HB 1 111 LEU HG 5.010 . 5.010 4.357 3.803 4.543 . 0 0 "[ . 1 . 2]" 1
477 1 11 SER HB2 1 109 THR H 5.420 . 5.420 3.852 3.212 4.358 . 0 0 "[ . 1 . 2]" 1
478 1 86 GLU HG2 1 109 THR HA 5.510 . 5.510 3.768 3.572 3.955 . 0 0 "[ . 1 . 2]" 1
479 1 110 VAL H 1 110 VAL MG2 4.770 . 4.770 2.294 1.981 2.502 . 0 0 "[ . 1 . 2]" 1
480 1 109 THR MG 1 110 VAL H 4.950 . 4.950 2.902 2.586 3.717 . 0 0 "[ . 1 . 2]" 1
481 1 81 LEU HG 1 110 VAL MG2 5.050 . 5.050 2.618 2.300 2.830 . 0 0 "[ . 1 . 2]" 1
482 1 110 VAL HA 1 111 LEU H . . 4.540 2.551 2.178 2.912 . 0 0 "[ . 1 . 2]" 1
483 1 14 PRO HA 1 110 VAL MG1 5.470 . 5.470 2.589 2.376 2.874 . 0 0 "[ . 1 . 2]" 1
484 1 110 VAL MG1 1 111 LEU H 4.530 . 4.530 3.747 3.249 4.147 . 0 0 "[ . 1 . 2]" 1
485 1 13 SER HA 1 111 LEU H 4.540 . 4.540 4.428 3.266 5.506 0.966 10 7 "[ ***. * +* - . 2]" 1
486 1 13 SER QB 1 111 LEU H 5.360 . 5.360 6.156 5.131 7.002 1.642 7 11 "[ ***.*+ *** * .* - 2]" 1
487 1 110 VAL H 1 111 LEU H 5.610 . 5.610 3.600 2.976 4.241 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 63
_Distance_constraint_stats_list.Viol_count 310
_Distance_constraint_stats_list.Viol_total 523.640
_Distance_constraint_stats_list.Viol_max 0.740
_Distance_constraint_stats_list.Viol_rms 0.0540
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0208
_Distance_constraint_stats_list.Viol_average_violations_only 0.0845
_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 5 THR 3.606 0.268 15 0 "[ . 1 . 2]"
1 10 VAL 1.459 0.116 6 0 "[ . 1 . 2]"
1 12 GLU 0.674 0.105 2 0 "[ . 1 . 2]"
1 18 VAL 0.366 0.129 6 0 "[ . 1 . 2]"
1 20 ILE 0.474 0.200 7 0 "[ . 1 . 2]"
1 22 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 THR 3.606 0.268 15 0 "[ . 1 . 2]"
1 35 GLN 0.973 0.194 11 0 "[ . 1 . 2]"
1 36 TRP 1.142 0.145 20 0 "[ . 1 . 2]"
1 37 TYR 0.512 0.116 16 0 "[ . 1 . 2]"
1 38 GLN 1.335 0.176 16 0 "[ . 1 . 2]"
1 39 GLN 2.300 0.248 13 0 "[ . 1 . 2]"
1 46 THR 1.335 0.176 16 0 "[ . 1 . 2]"
1 48 VAL 0.700 0.145 20 0 "[ . 1 . 2]"
1 49 ILE 0.442 0.136 3 0 "[ . 1 . 2]"
1 50 TYR 2.088 0.457 2 0 "[ . 1 . 2]"
1 54 GLN 2.088 0.457 2 0 "[ . 1 . 2]"
1 64 SER 2.171 0.219 8 0 "[ . 1 . 2]"
1 66 SER 4.270 0.270 5 0 "[ . 1 . 2]"
1 74 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 75 SER 4.270 0.270 5 0 "[ . 1 . 2]"
1 76 LEU 0.474 0.200 7 0 "[ . 1 . 2]"
1 77 THR 2.171 0.219 8 0 "[ . 1 . 2]"
1 78 ILE 0.366 0.129 6 0 "[ . 1 . 2]"
1 87 ALA 1.528 0.217 11 0 "[ . 1 . 2]"
1 88 ASP 2.300 0.248 13 0 "[ . 1 . 2]"
1 89 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 90 TYR 0.512 0.116 16 0 "[ . 1 . 2]"
1 91 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 92 GLN 0.973 0.194 11 0 "[ . 1 . 2]"
1 93 SER 3.284 0.740 9 1 "[ . +1 . 2]"
1 101 VAL 3.284 0.740 9 1 "[ . +1 . 2]"
1 103 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 106 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 107 LYS 0.671 0.079 12 0 "[ . 1 . 2]"
1 108 LEU 1.528 0.217 11 0 "[ . 1 . 2]"
1 109 THR 1.462 0.116 6 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 5 THR O 1 23 THR H 1.800 . 2.300 2.460 2.353 2.568 0.268 15 0 "[ . 1 . 2]" 2
2 1 5 THR O 1 23 THR N 2.800 2.400 3.300 3.249 2.951 3.390 0.090 5 0 "[ . 1 . 2]" 2
3 1 10 VAL O 1 109 THR H 1.800 . 2.300 2.309 2.158 2.416 0.116 6 0 "[ . 1 . 2]" 2
4 1 10 VAL O 1 109 THR N 2.800 2.400 3.300 3.222 3.106 3.319 0.019 7 0 "[ . 1 . 2]" 2
5 1 18 VAL O 1 78 ILE H 1.800 . 2.300 1.690 1.478 1.875 0.022 20 0 "[ . 1 . 2]" 2
6 1 18 VAL O 1 78 ILE N 2.800 2.400 3.300 2.616 2.384 2.795 0.016 20 0 "[ . 1 . 2]" 2
7 1 20 ILE O 1 76 LEU H 1.800 . 2.300 2.169 2.049 2.352 0.052 5 0 "[ . 1 . 2]" 2
8 1 20 ILE O 1 76 LEU N 2.800 2.400 3.300 3.129 3.010 3.231 . 0 0 "[ . 1 . 2]" 2
9 1 22 CYS O 1 74 ALA H 1.800 . 2.300 1.742 1.585 1.914 . 0 0 "[ . 1 . 2]" 2
10 1 22 CYS O 1 74 ALA N 2.800 2.400 3.300 2.697 2.544 2.876 . 0 0 "[ . 1 . 2]" 2
11 1 35 GLN O 1 92 GLN H 1.800 . 2.300 2.282 1.889 2.494 0.194 11 0 "[ . 1 . 2]" 2
12 1 35 GLN O 1 92 GLN N 2.800 2.400 3.300 3.145 2.797 3.313 0.013 11 0 "[ . 1 . 2]" 2
13 1 36 TRP O 1 48 VAL H 1.800 . 2.300 2.129 1.605 2.445 0.145 20 0 "[ . 1 . 2]" 2
14 1 36 TRP O 1 48 VAL N 2.800 2.400 3.300 2.970 2.409 3.273 . 0 0 "[ . 1 . 2]" 2
15 1 37 TYR O 1 90 TYR H 1.800 . 2.300 2.019 1.588 2.416 0.116 16 0 "[ . 1 . 2]" 2
16 1 37 TYR O 1 90 TYR N 2.800 2.400 3.300 2.854 2.390 3.351 0.051 17 0 "[ . 1 . 2]" 2
17 1 38 GLN O 1 46 THR H 1.800 . 2.300 2.346 2.148 2.476 0.176 16 0 "[ . 1 . 2]" 2
18 1 38 GLN O 1 46 THR N 2.800 2.400 3.300 3.233 3.034 3.338 0.038 16 0 "[ . 1 . 2]" 2
19 1 39 GLN O 1 88 ASP H 1.800 . 2.300 2.331 2.212 2.404 0.104 7 0 "[ . 1 . 2]" 2
20 1 39 GLN O 1 88 ASP N 2.800 2.400 3.300 3.274 3.124 3.348 0.048 19 0 "[ . 1 . 2]" 2
21 1 36 TRP H 1 49 ILE O 1.800 . 2.300 2.267 2.026 2.436 0.136 3 0 "[ . 1 . 2]" 2
22 1 36 TRP N 1 49 ILE O 2.800 2.400 3.300 3.208 2.993 3.300 . 3 0 "[ . 1 . 2]" 2
23 1 50 TYR O 1 54 GLN H 1.800 . 2.300 1.949 1.705 2.381 0.081 2 0 "[ . 1 . 2]" 2
24 1 50 TYR O 1 54 GLN N 2.800 2.400 3.300 2.634 2.481 3.012 . 0 0 "[ . 1 . 2]" 2
25 1 50 TYR H 1 54 GLN O 1.800 . 2.300 2.169 1.581 2.757 0.457 2 0 "[ . 1 . 2]" 2
26 1 50 TYR N 1 54 GLN O 2.800 2.400 3.300 3.068 2.437 3.718 0.418 2 0 "[ . 1 . 2]" 2
27 1 64 SER O 1 77 THR H 1.800 . 2.300 2.010 1.639 2.249 . 0 0 "[ . 1 . 2]" 2
28 1 64 SER O 1 77 THR N 2.800 2.400 3.300 2.789 2.463 2.972 . 0 0 "[ . 1 . 2]" 2
29 1 66 SER O 1 75 SER H 1.800 . 2.300 2.488 2.361 2.570 0.270 5 0 "[ . 1 . 2]" 2
30 1 66 SER O 1 75 SER N 2.800 2.400 3.300 3.097 2.753 3.297 . 0 0 "[ . 1 . 2]" 2
31 1 66 SER H 1 75 SER O 1.800 . 2.300 2.284 2.092 2.444 0.144 13 0 "[ . 1 . 2]" 2
32 1 66 SER N 1 75 SER O 2.800 2.400 3.300 3.038 2.878 3.211 . 0 0 "[ . 1 . 2]" 2
33 1 20 ILE H 1 76 LEU O 1.800 . 2.300 2.267 2.059 2.500 0.200 7 0 "[ . 1 . 2]" 2
34 1 20 ILE N 1 76 LEU O 2.800 2.400 3.300 2.981 2.825 3.097 . 0 0 "[ . 1 . 2]" 2
35 1 64 SER H 1 77 THR O 1.800 . 2.300 2.400 2.214 2.519 0.219 8 0 "[ . 1 . 2]" 2
36 1 64 SER N 1 77 THR O 2.800 2.400 3.300 2.854 2.676 3.051 . 0 0 "[ . 1 . 2]" 2
37 1 18 VAL H 1 78 ILE O 1.800 . 2.300 2.224 1.989 2.429 0.129 6 0 "[ . 1 . 2]" 2
38 1 18 VAL N 1 78 ILE O 2.800 2.400 3.300 3.176 2.935 3.319 0.019 14 0 "[ . 1 . 2]" 2
39 1 87 ALA O 1 108 LEU H 1.800 . 2.300 2.299 2.144 2.517 0.217 11 0 "[ . 1 . 2]" 2
40 1 87 ALA O 1 108 LEU N 2.800 2.400 3.300 3.145 2.982 3.244 . 0 0 "[ . 1 . 2]" 2
41 1 39 GLN H 1 88 ASP O 1.800 . 2.300 2.283 2.001 2.548 0.248 13 0 "[ . 1 . 2]" 2
42 1 39 GLN N 1 88 ASP O 2.800 2.400 3.300 3.167 2.896 3.358 0.058 17 0 "[ . 1 . 2]" 2
43 1 89 TYR O 1 106 THR H 1.800 . 2.300 2.048 1.676 2.281 . 0 0 "[ . 1 . 2]" 2
44 1 89 TYR O 1 106 THR N 2.800 2.400 3.300 2.930 2.649 3.194 . 0 0 "[ . 1 . 2]" 2
45 1 37 TYR H 1 90 TYR O 1.800 . 2.300 1.826 1.597 2.087 . 0 0 "[ . 1 . 2]" 2
46 1 37 TYR N 1 90 TYR O 2.800 2.400 3.300 2.751 2.466 3.032 . 0 0 "[ . 1 . 2]" 2
47 1 91 CYS O 1 103 GLY H 1.800 . 2.300 1.964 1.691 2.221 . 0 0 "[ . 1 . 2]" 2
48 1 91 CYS O 1 103 GLY N 2.800 2.400 3.300 2.850 2.438 3.144 . 0 0 "[ . 1 . 2]" 2
49 1 35 GLN H 1 92 GLN O 1.800 . 2.300 2.140 1.766 2.429 0.129 9 0 "[ . 1 . 2]" 2
50 1 35 GLN N 1 92 GLN O 2.800 2.400 3.300 2.988 2.472 3.218 . 0 0 "[ . 1 . 2]" 2
51 1 93 SER O 1 101 VAL H 1.800 . 2.300 2.410 2.149 3.040 0.740 9 1 "[ . +1 . 2]" 2
52 1 93 SER O 1 101 VAL N 2.800 2.400 3.300 3.148 2.593 3.517 0.217 9 0 "[ . 1 . 2]" 2
53 1 93 SER H 1 101 VAL O 1.800 . 2.300 2.129 1.624 2.489 0.189 5 0 "[ . 1 . 2]" 2
54 1 93 SER N 1 101 VAL O 2.800 2.400 3.300 3.029 2.479 3.384 0.084 5 0 "[ . 1 . 2]" 2
55 1 89 TYR H 1 106 THR O 1.800 . 2.300 1.915 1.684 2.254 . 0 0 "[ . 1 . 2]" 2
56 1 89 TYR N 1 106 THR O 2.800 2.400 3.300 2.853 2.632 3.139 . 0 0 "[ . 1 . 2]" 2
57 1 10 VAL H 1 107 LYS O 1.800 . 2.300 2.284 2.089 2.379 0.079 12 0 "[ . 1 . 2]" 2
58 1 10 VAL N 1 107 LYS O 2.800 2.400 3.300 3.240 3.061 3.341 0.041 2 0 "[ . 1 . 2]" 2
59 1 87 ALA H 1 108 LEU O 1.800 . 2.300 2.340 2.251 2.426 0.126 19 0 "[ . 1 . 2]" 2
60 1 87 ALA N 1 108 LEU O 2.800 2.400 3.300 3.260 3.176 3.327 0.027 8 0 "[ . 1 . 2]" 2
61 1 12 GLU H 1 109 THR O 1.800 . 2.300 2.266 2.004 2.405 0.105 2 0 "[ . 1 . 2]" 2
62 1 12 GLU N 1 109 THR O 2.800 2.400 3.300 3.050 2.793 3.203 . 0 0 "[ . 1 . 2]" 2
63 1 22 CYS SG 1 91 CYS SG 2.020 . 2.120 2.038 2.029 2.045 . 0 0 "[ . 1 . 2]" 2
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