NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
469745 |
2aih   |
7078 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2aih
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 411
_Distance_constraint_stats_list.Viol_count 3002
_Distance_constraint_stats_list.Viol_total 18148.705
_Distance_constraint_stats_list.Viol_max 1.863
_Distance_constraint_stats_list.Viol_rms 0.2035
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1104
_Distance_constraint_stats_list.Viol_average_violations_only 0.3023
_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 2 ASP 0.927 0.354 4 0 "[ . 1 . 2]"
1 3 ASP 3.793 0.614 12 1 "[ . 1 + . 2]"
1 4 VAL 28.088 1.080 13 10 "[* *. * *+** ***]"
1 5 LYS 44.536 0.879 13 19 "[********** *+*******]"
1 6 SER 10.455 1.080 13 2 "[ -. 1 + . 2]"
1 7 ALA 15.106 1.241 3 2 "[ + . - 1 . 2]"
1 8 CYS 10.091 0.788 5 4 "[ +* 1 - * 2]"
1 9 CYS 13.550 0.597 20 3 "[ * 1 . - +]"
1 10 ASP 24.061 1.863 4 14 "[** +* *** ** -*** *]"
1 11 THR 15.569 0.754 9 14 "[** ** *+* ** -*** *]"
1 12 CYS 20.321 0.691 11 9 "[* *. * *+ *.*- *2]"
1 13 LEU 34.750 0.889 5 11 "[ ***+****1 . - **]"
1 14 CYS 40.485 0.918 5 20 [****+*-*************]
1 15 THR 35.623 1.078 9 15 "[ ** .*-*+1******** *]"
1 16 ARG 12.951 0.546 3 2 "[ + . 1 . -2]"
1 17 SER 18.740 0.682 17 8 "[ . * 1 * **+***]"
1 18 GLN 5.291 0.629 15 3 "[ . 1 * +- 2]"
1 20 PRO 5.019 0.551 17 1 "[ . 1 . + 2]"
1 21 THR 27.952 1.078 9 15 "[*** .-**+1***** ** *]"
1 22 CYS 45.387 1.504 8 20 [*-*****+************]
1 23 ARG 42.593 1.337 12 14 "[ * ** ****+**.**- *]"
1 24 CYS 12.232 0.919 16 6 "[ *. * * *.+ - 2]"
1 25 VAL 33.991 1.337 12 16 "[ ***.*** **+**.*-***]"
1 26 ASP 14.705 0.611 3 5 "[* + * 1 - . *]"
1 27 VAL 19.561 0.751 13 9 "[* ** **-+** 2]"
1 28 ARG 41.534 1.660 9 19 "[ *******+**********-]"
1 29 GLU 17.386 1.113 9 7 "[* * . +1*-* .* 2]"
1 30 SER 28.343 1.660 9 17 "[* ******+**-***** *2]"
1 31 CYS 5.486 0.457 5 0 "[ . 1 . 2]"
1 32 HIS 32.249 0.985 9 16 "[***** * +*-* ***** *]"
1 33 SER 10.301 1.021 17 8 "[-** * * *1 . + *]"
1 34 ALA 9.568 1.241 3 4 "[- + . * 1 . * 2]"
1 35 CYS 13.331 1.021 17 3 "[- * . 1 . + 2]"
1 36 ASP 8.490 0.609 17 4 "[ *. 1 - * + 2]"
1 37 LYS 16.954 1.019 15 15 "[* *-****** * +*** *]"
1 38 CYS 7.008 0.743 18 9 "[* -* *1** ** + 2]"
1 39 VAL 35.933 0.920 9 11 "[ * . **+1** *- ***]"
1 40 CYS 4.532 0.317 2 0 "[ . 1 . 2]"
1 41 ALA 15.331 0.646 7 6 "[ *. + 1- **.* 2]"
1 42 TYR 27.480 0.840 9 6 "[ . * +1 *. **-2]"
1 43 SER 29.727 0.840 9 8 "[ . * +1* **.* *-2]"
1 44 ASN 16.345 0.630 7 2 "[ . + 1 . -2]"
1 45 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 46 PRO 5.045 0.774 7 2 "[ - . + 1 . 2]"
1 47 GLN 21.122 0.646 7 9 "[ *. +- 1 ** * ***2]"
1 48 CYS 21.686 1.648 3 12 "[ +*. * *-***** * *]"
1 49 GLN 27.725 1.648 3 17 "[ *+******* -*** ****]"
1 50 CYS 8.175 0.735 18 3 "[ . * - . + 2]"
1 51 TYR 47.544 0.920 9 11 "[ * . **+1** *- ***]"
1 52 ASP 17.079 1.019 15 15 "[* * **-***** +*** *]"
1 53 THR 6.065 0.578 10 2 "[ - . + . 2]"
1 54 HIS 16.835 0.857 15 9 "[* . 1-* +*****]"
1 55 LYS 50.925 1.504 8 17 "[**- ***+** ** ******]"
1 56 PHE 30.935 1.063 13 13 "[ * * ** * *+*-** **]"
1 57 CYS 12.202 0.461 19 0 "[ . 1 . 2]"
1 58 TYR 50.350 0.847 14 20 [*************+*****-]
1 59 LYS 25.819 0.693 14 10 "[ * * ***** +- * 2]"
1 60 ALA 1.667 0.410 4 0 "[ . 1 . 2]"
1 61 CYS 17.482 1.863 4 10 "[- *+.* *** .* **2]"
1 62 HIS 27.073 1.721 15 17 "[****** ***** +*****]"
1 63 ASN 14.840 1.054 20 5 "[* . -* 1 .* +]"
1 64 SER 6.955 1.054 20 2 "[ . - 1 . +]"
1 65 GLU 14.365 1.147 8 7 "[ . +*-* . * **]"
1 66 ILE 27.382 1.147 8 13 "[** *. *+*1* * - ****]"
1 67 GLU 26.092 1.159 6 14 "[*-***+** 1* * . ****]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 10 ASP HA 1 10 ASP HB3 2.940 2.440 3.440 2.621 2.295 3.074 0.145 6 0 "[ . 1 . 2]" 1
2 1 10 ASP HA 1 10 ASP HB2 2.920 2.420 3.420 2.892 2.390 3.078 0.030 4 0 "[ . 1 . 2]" 1
3 1 10 ASP HA 1 11 THR H 3.560 3.060 4.560 3.501 3.012 3.648 0.048 19 0 "[ . 1 . 2]" 1
4 1 10 ASP HA 1 61 CYS H 3.570 3.070 4.570 4.142 3.132 6.433 1.863 4 2 "[ +. - 1 . 2]" 1
5 1 10 ASP H 1 10 ASP HB3 2.900 2.400 3.400 3.365 2.560 3.856 0.456 4 0 "[ . 1 . 2]" 1
6 1 10 ASP HB3 1 11 THR H 3.060 2.970 4.060 3.662 2.478 4.487 0.492 8 0 "[ . 1 . 2]" 1
7 1 10 ASP HB2 1 11 THR H 3.480 2.980 4.320 3.240 2.376 4.419 0.604 8 1 "[ . + 1 . 2]" 1
8 1 10 ASP H 1 11 THR H . 3.120 4.060 2.628 2.366 3.043 0.754 9 13 "[** ** +* ** -*** *]" 1
9 1 11 THR H 1 11 THR HA 3.190 2.690 4.190 2.899 2.832 2.945 . 0 0 "[ . 1 . 2]" 1
10 1 11 THR HA 1 12 CYS H 2.290 . 2.790 2.162 1.998 2.352 . 0 0 "[ . 1 . 2]" 1
11 1 11 THR H 1 11 THR HB 3.000 2.500 4.000 2.881 2.573 3.333 . 0 0 "[ . 1 . 2]" 1
12 1 11 THR HB 1 25 VAL H 3.380 2.880 4.380 3.909 3.352 4.446 0.066 18 0 "[ . 1 . 2]" 1
13 1 11 THR H 1 11 THR MG 3.770 3.270 4.550 3.958 3.782 4.101 . 0 0 "[ . 1 . 2]" 1
14 1 11 THR MG 1 12 CYS H 3.040 2.670 4.040 2.782 2.414 3.368 0.256 3 0 "[ . 1 . 2]" 1
15 1 11 THR MG 1 25 VAL QG 2.370 . 2.870 2.020 1.882 2.122 . 0 0 "[ . 1 . 2]" 1
16 1 11 THR MG 1 25 VAL H 3.190 2.690 4.190 3.885 3.503 4.197 0.007 13 0 "[ . 1 . 2]" 1
17 1 12 CYS HA 1 12 CYS HB2 3.150 2.650 4.150 2.634 2.391 3.086 0.259 18 0 "[ . 1 . 2]" 1
18 1 12 CYS HA 1 12 CYS HB3 3.310 2.810 4.310 2.650 2.394 3.074 0.416 10 0 "[ . 1 . 2]" 1
19 1 12 CYS H 1 12 CYS HA 3.140 2.640 4.140 2.903 2.878 2.927 . 0 0 "[ . 1 . 2]" 1
20 1 12 CYS HA 1 13 LEU H 2.560 2.060 3.060 2.258 2.057 2.452 0.003 10 0 "[ . 1 . 2]" 1
21 1 12 CYS HA 1 25 VAL H 3.200 2.700 4.200 2.854 2.009 3.667 0.691 11 4 "[ . *+ -.* 2]" 1
22 1 12 CYS H 1 12 CYS HB2 2.950 2.870 3.950 3.207 2.344 3.865 0.526 7 3 "[ . + 1 . - *2]" 1
23 1 12 CYS H 1 12 CYS HB3 . 2.670 3.020 3.111 2.390 3.697 0.677 4 5 "[* +. - 1 . * *2]" 1
24 1 13 LEU HA 1 14 CYS H 2.460 . 2.960 2.139 2.050 2.254 . 0 0 "[ . 1 . 2]" 1
25 1 13 LEU QB 1 13 LEU MD1 . 2.510 2.900 2.112 2.035 2.301 0.475 10 0 "[ . 1 . 2]" 1
26 1 13 LEU H 1 13 LEU QB 2.820 2.600 3.320 2.446 2.190 2.611 0.410 18 0 "[ . 1 . 2]" 1
27 1 13 LEU QB 1 25 VAL QG 2.890 2.440 3.390 2.051 1.785 2.344 0.655 7 7 "[ **. +* 1 . - **]" 1
28 1 13 LEU QB 1 25 VAL H 3.620 3.120 4.620 4.132 3.281 5.348 0.728 2 2 "[ + .- 1 . 2]" 1
29 1 13 LEU QB 1 13 LEU MD2 3.170 2.670 4.170 2.294 2.148 2.433 0.522 3 3 "[ + - *1 . 2]" 1
30 1 13 LEU QB 1 14 CYS H 3.090 2.640 4.090 3.844 3.582 4.002 . 0 0 "[ . 1 . 2]" 1
31 1 13 LEU MD1 1 14 CYS H 3.930 3.430 4.930 4.246 2.839 5.145 0.591 3 1 "[ + . 1 . 2]" 1
32 1 13 LEU H 1 25 VAL QG 3.320 2.820 3.980 2.980 2.352 3.563 0.468 5 0 "[ . 1 . 2]" 1
33 1 14 CYS H 1 14 CYS HA 3.010 2.510 4.010 2.913 2.892 2.926 . 0 0 "[ . 1 . 2]" 1
34 1 14 CYS HA 1 15 THR H 2.720 2.220 3.220 2.152 2.056 2.243 0.164 5 0 "[ . 1 . 2]" 1
35 1 14 CYS HA 1 22 CYS HA 3.340 2.890 4.340 2.282 2.055 2.451 0.835 4 19 [***+*****1****-*****] 1
36 1 14 CYS QB 1 15 THR H . 3.390 4.170 2.966 2.588 3.397 0.802 11 8 "[ * . - *1+ * ** *]" 1
37 1 14 CYS H 1 14 CYS QB 3.820 3.350 4.060 2.524 2.432 2.660 0.918 5 20 [****+*************-*] 1
38 1 15 THR HA 1 15 THR MG 2.690 2.190 3.190 2.264 2.188 2.297 0.002 7 0 "[ . 1 . 2]" 1
39 1 15 THR HB 1 15 THR MG 2.890 2.390 3.390 2.186 2.179 2.193 0.211 14 0 "[ . 1 . 2]" 1
40 1 15 THR H 1 15 THR HB 3.220 2.720 4.220 3.682 3.643 3.718 . 0 0 "[ . 1 . 2]" 1
41 1 15 THR HB 1 16 ARG H 2.720 2.220 3.220 2.691 2.239 3.396 0.176 4 0 "[ . 1 . 2]" 1
42 1 15 THR H 1 15 THR MG 3.090 2.710 4.090 2.372 2.266 2.527 0.444 3 0 "[ . 1 . 2]" 1
43 1 15 THR MG 1 16 ARG H 3.810 3.310 4.140 3.695 3.461 4.047 . 0 0 "[ . 1 . 2]" 1
44 1 15 THR H 1 21 THR H 3.730 3.290 4.730 2.840 2.569 3.153 0.721 3 10 "[ *+ . ** 1 **** -* 2]" 1
45 1 16 ARG H 1 16 ARG HA 3.100 2.600 4.100 2.905 2.875 2.926 . 0 0 "[ . 1 . 2]" 1
46 1 16 ARG HA 1 17 SER H 3.170 2.670 4.170 2.435 2.188 3.050 0.482 3 0 "[ . 1 . 2]" 1
47 1 16 ARG HB3 1 16 ARG HG2 2.530 2.030 3.030 2.575 2.179 3.064 0.034 8 0 "[ . 1 . 2]" 1
48 1 16 ARG H 1 16 ARG HB3 3.330 3.150 4.330 3.555 2.806 3.728 0.344 19 0 "[ . 1 . 2]" 1
49 1 16 ARG H 1 16 ARG HG2 3.780 3.280 4.400 3.491 2.734 4.529 0.546 3 2 "[ + . 1 . -2]" 1
50 1 16 ARG H 1 17 SER H 3.350 2.850 4.200 3.909 2.659 4.475 0.275 4 0 "[ . 1 . 2]" 1
51 1 17 SER HA 1 17 SER HB3 3.080 2.580 4.080 2.990 2.459 3.091 0.121 16 0 "[ . 1 . 2]" 1
52 1 17 SER H 1 17 SER HA 3.230 2.730 4.230 2.811 2.748 2.854 . 0 0 "[ . 1 . 2]" 1
53 1 17 SER HA 1 18 GLN H 2.670 2.170 3.170 2.707 2.484 2.882 . 0 0 "[ . 1 . 2]" 1
54 1 17 SER HB3 1 18 GLN H 3.300 2.800 4.300 2.861 2.464 3.747 0.336 4 0 "[ . 1 . 2]" 1
55 1 17 SER H 1 17 SER HB2 3.620 3.120 4.620 3.293 2.438 4.095 0.682 17 5 "[ . * 1 . +-**]" 1
56 1 17 SER HB2 1 18 GLN H 3.320 2.820 4.320 3.347 2.191 3.727 0.629 15 3 "[ . 1 * +- 2]" 1
57 1 18 GLN H 1 18 GLN HA 3.210 2.710 4.210 2.918 2.878 2.938 . 0 0 "[ . 1 . 2]" 1
58 1 18 GLN H 1 18 GLN HB3 3.520 3.020 4.520 3.457 2.669 3.953 0.351 6 0 "[ . 1 . 2]" 1
59 1 18 GLN H 1 18 GLN HB2 3.090 2.590 3.990 2.916 2.574 3.237 0.016 16 0 "[ . 1 . 2]" 1
60 1 18 GLN H 1 18 GLN QG 3.880 3.380 4.880 3.874 3.364 4.435 0.016 4 0 "[ . 1 . 2]" 1
61 1 2 ASP HA 1 3 ASP H 2.720 2.220 3.220 2.605 2.228 3.421 0.201 1 0 "[ . 1 . 2]" 1
62 1 2 ASP H 1 2 ASP HB3 3.730 3.230 4.730 3.748 2.876 3.984 0.354 4 0 "[ . 1 . 2]" 1
63 1 17 SER H 1 20 PRO HA 3.940 3.440 4.940 3.555 2.889 4.118 0.551 17 1 "[ . 1 . + 2]" 1
64 1 20 PRO HA 1 20 PRO HB3 3.020 2.520 4.020 2.381 2.333 2.401 0.187 6 0 "[ . 1 . 2]" 1
65 1 20 PRO HA 1 21 THR H 2.760 2.260 3.260 2.367 2.132 2.498 0.128 6 0 "[ . 1 . 2]" 1
66 1 20 PRO HB3 1 21 THR H 3.620 3.120 4.620 3.669 3.407 4.155 . 0 0 "[ . 1 . 2]" 1
67 1 21 THR HA 1 22 CYS H 2.630 2.130 3.130 2.339 2.108 2.672 0.022 4 0 "[ . 1 . 2]" 1
68 1 21 THR H 1 21 THR HB 3.320 2.820 4.320 2.990 2.521 3.818 0.299 19 0 "[ . 1 . 2]" 1
69 1 21 THR HB 1 22 CYS H 3.890 3.390 4.890 3.912 2.642 4.583 0.748 18 2 "[ .- 1 . + 2]" 1
70 1 15 THR H 1 21 THR MG 3.470 2.970 4.470 4.579 3.197 5.548 1.078 9 4 "[ .- +1* . * 2]" 1
71 1 21 THR H 1 21 THR MG 3.520 3.400 4.520 3.585 2.569 3.945 0.831 7 4 "[ * .-+ 1 . * 2]" 1
72 1 21 THR MG 1 22 CYS H 3.400 3.080 4.400 2.881 2.507 3.607 0.573 12 4 "[* . * 1 + . -]" 1
73 1 21 THR MG 1 54 HIS H 3.670 3.170 4.670 3.963 3.091 5.026 0.356 6 0 "[ . 1 . 2]" 1
74 1 15 THR MG 1 21 THR H 3.810 3.310 4.810 3.663 3.448 3.973 . 0 0 "[ . 1 . 2]" 1
75 1 20 PRO QG 1 21 THR H 3.710 3.210 4.710 4.168 3.818 4.743 0.033 6 0 "[ . 1 . 2]" 1
76 1 15 THR H 1 22 CYS HA 3.100 2.600 4.100 3.260 2.857 3.745 . 0 0 "[ . 1 . 2]" 1
77 1 22 CYS HA 1 23 ARG H 2.570 2.070 3.070 2.334 1.991 2.587 0.079 5 0 "[ . 1 . 2]" 1
78 1 22 CYS H 1 22 CYS QB . 3.250 4.090 2.671 2.571 2.809 0.679 8 16 "[*-**.**+******* **2]" 1
79 1 22 CYS QB 1 23 ARG H 2.870 2.550 3.370 2.872 1.942 3.572 0.608 12 2 "[ -. 1 + . 2]" 1
80 1 22 CYS H 1 54 HIS H 3.550 3.050 4.250 3.469 2.843 5.107 0.857 15 1 "[ . 1 + 2]" 1
81 1 23 ARG HA 1 23 ARG HB3 2.870 2.370 3.370 2.769 2.361 3.085 0.009 17 0 "[ . 1 . 2]" 1
82 1 23 ARG H 1 23 ARG HA 2.950 2.450 3.950 2.853 2.759 2.932 . 0 0 "[ . 1 . 2]" 1
83 1 23 ARG HA 1 24 CYS H 2.490 . 2.990 2.279 2.106 2.534 . 0 0 "[ . 1 . 2]" 1
84 1 23 ARG H 1 23 ARG HB3 3.550 3.050 4.550 3.405 2.814 3.815 0.236 11 0 "[ . 1 . 2]" 1
85 1 23 ARG HB3 1 24 CYS H 3.390 3.130 4.390 3.616 2.774 4.263 0.356 1 0 "[ . 1 . 2]" 1
86 1 23 ARG QD 1 23 ARG QH1 2.660 2.430 3.160 2.147 1.954 3.019 0.476 8 0 "[ . 1 . 2]" 1
87 1 23 ARG QD 1 23 ARG QH2 2.950 2.450 3.260 3.667 3.578 3.739 0.479 1 0 "[ . 1 . 2]" 1
88 1 23 ARG QG 1 23 ARG QH1 3.530 3.030 4.530 3.323 1.773 4.078 1.257 4 6 "[ * +- *1 *. *]" 1
89 1 23 ARG H 1 23 ARG QG 3.260 2.760 4.260 3.599 2.414 4.496 0.346 13 0 "[ . 1 . 2]" 1
90 1 23 ARG QG 1 24 CYS H 3.590 3.340 4.590 3.258 2.421 4.300 0.919 16 6 "[ *. * * *.+ - 2]" 1
91 1 23 ARG HB3 1 23 ARG QH1 3.520 3.020 4.520 4.081 3.106 5.435 0.915 17 1 "[ . 1 . + 2]" 1
92 1 23 ARG QH2 1 25 VAL QG 3.090 3.000 4.090 3.941 2.767 5.427 1.337 12 6 "[ . * **+* . - 2]" 1
93 1 13 LEU H 1 23 ARG H 2.450 . 2.950 3.040 2.831 3.839 0.889 5 1 "[ + 1 . 2]" 1
94 1 13 LEU H 1 24 CYS HA 3.140 2.640 4.140 3.491 2.698 4.504 0.364 18 0 "[ . 1 . 2]" 1
95 1 24 CYS H 1 24 CYS HA 3.180 2.680 4.180 2.912 2.748 2.976 . 0 0 "[ . 1 . 2]" 1
96 1 24 CYS HA 1 25 VAL H 2.530 2.030 3.030 2.259 2.041 2.679 . 0 0 "[ . 1 . 2]" 1
97 1 24 CYS HA 1 26 ASP H 3.660 3.160 4.660 3.751 3.195 4.573 . 0 0 "[ . 1 . 2]" 1
98 1 24 CYS H 1 24 CYS QB 2.740 2.660 3.240 2.436 2.025 2.851 0.635 18 1 "[ . 1 . + 2]" 1
99 1 25 VAL H 1 25 VAL HA 2.820 2.320 3.320 2.843 2.793 2.921 . 0 0 "[ . 1 . 2]" 1
100 1 25 VAL HA 1 26 ASP H 3.300 2.800 4.300 3.286 2.605 3.696 0.195 9 0 "[ . 1 . 2]" 1
101 1 25 VAL H 1 25 VAL HB 3.810 3.310 4.440 3.688 3.582 3.948 . 0 0 "[ . 1 . 2]" 1
102 1 25 VAL H 1 25 VAL QG 2.610 2.220 3.110 1.970 1.835 2.336 0.385 15 0 "[ . 1 . 2]" 1
103 1 25 VAL QG 1 26 ASP H 3.540 3.040 4.320 2.830 2.429 3.629 0.611 3 2 "[ + . 1 . -]" 1
104 1 25 VAL H 1 26 ASP H 2.830 2.330 3.300 2.460 1.941 2.678 0.389 2 0 "[ . 1 . 2]" 1
105 1 26 ASP H 1 26 ASP HA 3.070 2.570 4.070 2.870 2.770 2.951 . 0 0 "[ . 1 . 2]" 1
106 1 26 ASP HA 1 27 VAL H 2.730 2.230 3.230 2.193 2.047 2.355 0.183 12 0 "[ . 1 . 2]" 1
107 1 26 ASP QB 1 27 VAL H 2.890 2.700 3.390 3.434 2.664 3.980 0.590 1 3 "[+ * 1 - . 2]" 1
108 1 26 ASP H 1 26 ASP QB 3.000 2.500 4.000 2.466 2.121 3.203 0.379 7 0 "[ . 1 . 2]" 1
109 1 27 VAL HA 1 28 ARG H 2.320 . 2.820 2.229 2.095 2.458 . 0 0 "[ . 1 . 2]" 1
110 1 27 VAL HA 1 48 CYS H 3.330 2.830 4.330 4.036 3.228 4.769 0.439 17 0 "[ . 1 . 2]" 1
111 1 27 VAL H 1 27 VAL QG 2.740 2.280 3.240 2.089 1.834 2.857 0.446 10 0 "[ . 1 . 2]" 1
112 1 27 VAL QG 1 28 ARG H 2.980 2.850 3.420 2.915 2.296 3.340 0.554 4 1 "[ +. 1 . 2]" 1
113 1 27 VAL QG 1 48 CYS H 3.470 2.970 4.090 2.798 2.219 3.452 0.751 13 6 "[ . -**+** 2]" 1
114 1 28 ARG H 1 28 ARG HA 3.180 2.680 4.180 2.940 2.838 2.987 . 0 0 "[ . 1 . 2]" 1
115 1 28 ARG HA 1 29 GLU H 2.700 2.200 3.200 2.426 2.251 3.442 0.242 9 0 "[ . 1 . 2]" 1
116 1 28 ARG QB 1 28 ARG QH1 3.470 3.400 4.470 3.687 2.686 4.429 0.714 15 2 "[ - . 1 + 2]" 1
117 1 28 ARG H 1 28 ARG QB 3.170 2.670 3.430 2.599 2.296 3.282 0.374 17 0 "[ . 1 . 2]" 1
118 1 28 ARG QD 1 28 ARG QH1 2.770 2.600 3.270 2.044 1.820 2.441 0.780 10 13 "[ * ** **+*** ** * -]" 1
119 1 28 ARG QG 1 28 ARG QH1 3.090 2.590 3.270 3.085 1.779 3.951 0.811 2 7 "[ + - * 1* .* **2]" 1
120 1 28 ARG H 1 28 ARG QG 3.030 2.740 4.030 3.240 2.168 4.298 0.572 18 1 "[ . 1 . + 2]" 1
121 1 28 ARG QG 1 29 GLU H 3.690 3.190 4.690 3.848 2.320 4.326 0.870 13 1 "[ . 1 + . 2]" 1
122 1 28 ARG QG 1 30 SER H 3.740 3.240 4.640 4.265 2.740 6.300 1.660 9 1 "[ . +1 . 2]" 1
123 1 28 ARG H 1 28 ARG QD 3.550 3.050 4.550 3.721 2.022 4.795 1.028 3 2 "[ + . 1 . -]" 1
124 1 28 ARG H 1 48 CYS H 3.080 2.580 4.000 2.897 2.550 3.236 0.030 18 0 "[ . 1 . 2]" 1
125 1 29 GLU H 1 29 GLU HA 3.190 2.690 4.190 2.771 2.558 2.826 0.132 9 0 "[ . 1 . 2]" 1
126 1 29 GLU HA 1 30 SER H 3.490 2.990 4.490 3.393 1.877 3.613 1.113 9 1 "[ . +1 . 2]" 1
127 1 29 GLU H 1 29 GLU HB3 2.690 2.190 3.190 3.408 2.685 3.514 0.324 11 0 "[ . 1 . 2]" 1
128 1 29 GLU HB3 1 30 SER H 3.590 3.190 4.590 3.429 2.814 3.914 0.376 3 0 "[ . 1 . 2]" 1
129 1 29 GLU H 1 29 GLU HB2 2.490 . 2.990 2.228 1.980 3.348 0.358 4 0 "[ . 1 . 2]" 1
130 1 29 GLU HB2 1 30 SER H 3.000 2.860 4.000 2.832 2.239 4.329 0.621 3 4 "[* + . 1*- . 2]" 1
131 1 29 GLU H 1 29 GLU QG 2.660 2.490 3.160 2.459 2.104 3.690 0.530 16 1 "[ . 1 .+ 2]" 1
132 1 28 ARG QB 1 29 GLU H 2.460 . 2.960 2.354 1.847 2.877 0.113 9 0 "[ . 1 . 2]" 1
133 1 29 GLU H 1 30 SER H 2.890 2.390 3.360 2.821 2.543 4.163 0.803 9 1 "[ . +1 . 2]" 1
134 1 3 ASP HA 1 4 VAL H 2.740 2.240 3.240 2.605 2.120 3.648 0.408 5 0 "[ . 1 . 2]" 1
135 1 3 ASP H 1 3 ASP HB3 3.150 2.650 4.150 3.379 2.751 4.094 . 0 0 "[ . 1 . 2]" 1
136 1 3 ASP H 1 3 ASP HB2 3.460 3.150 4.460 3.592 3.060 3.958 0.090 20 0 "[ . 1 . 2]" 1
137 1 3 ASP HB2 1 4 VAL H 3.910 3.410 4.650 4.329 3.679 4.665 0.015 20 0 "[ . 1 . 2]" 1
138 1 2 ASP HB3 1 3 ASP H 3.650 3.150 4.650 4.262 3.536 4.503 . 0 0 "[ . 1 . 2]" 1
139 1 3 ASP H 1 4 VAL H 2.920 2.470 3.420 2.942 2.330 4.034 0.614 12 1 "[ . 1 + . 2]" 1
140 1 30 SER HA 1 30 SER QB 3.140 2.640 4.140 2.416 2.217 2.525 0.423 9 0 "[ . 1 . 2]" 1
141 1 30 SER H 1 30 SER HA 3.100 2.600 4.100 2.878 2.721 2.961 . 0 0 "[ . 1 . 2]" 1
142 1 30 SER H 1 30 SER QB 3.420 2.920 4.420 2.766 2.563 3.191 0.357 4 0 "[ . 1 . 2]" 1
143 1 30 SER QB 1 31 CYS H 2.560 2.060 3.060 2.458 1.867 3.384 0.324 3 0 "[ . 1 . 2]" 1
144 1 28 ARG QB 1 30 SER H 2.960 2.920 3.960 2.631 2.107 4.645 0.813 19 13 "[ ******* *-*** +2]" 1
145 1 30 SER H 1 31 CYS H 3.890 3.390 4.890 4.420 3.860 4.685 . 0 0 "[ . 1 . 2]" 1
146 1 31 CYS HA 1 31 CYS HB3 3.150 2.650 4.150 2.885 2.520 3.100 0.130 20 0 "[ . 1 . 2]" 1
147 1 31 CYS H 1 31 CYS HB3 . 2.950 3.350 3.083 2.493 3.668 0.457 5 0 "[ . 1 . 2]" 1
148 1 32 HIS HA 1 32 HIS QB 2.890 2.390 3.390 2.376 2.180 2.508 0.210 4 0 "[ . 1 . 2]" 1
149 1 32 HIS HA 1 33 SER H 2.990 2.490 3.990 2.524 2.004 3.627 0.486 3 0 "[ . 1 . 2]" 1
150 1 32 HIS QB 1 32 HIS HE1 3.380 3.060 4.190 4.364 4.200 4.537 0.347 4 0 "[ . 1 . 2]" 1
151 1 32 HIS H 1 32 HIS QB . 3.210 4.050 2.759 2.340 3.518 0.870 16 8 "[* * 1* **+ * -]" 1
152 1 32 HIS QB 1 33 SER H 3.140 3.050 4.140 3.041 2.065 3.901 0.985 9 6 "[-* * * +1 . *]" 1
153 1 32 HIS QB 1 32 HIS HD2 3.720 3.300 4.720 2.849 2.646 3.151 0.654 4 9 "[ **+. **-* .** 2]" 1
154 1 7 ALA MB 1 32 HIS QB 3.710 3.210 4.710 3.790 2.837 5.524 0.814 3 1 "[ + . 1 . 2]" 1
155 1 33 SER H 1 33 SER HA 2.910 2.410 3.410 2.816 2.647 2.968 . 0 0 "[ . 1 . 2]" 1
156 1 33 SER H 1 33 SER QB 2.780 2.280 3.280 2.505 2.284 2.843 . 0 0 "[ . 1 . 2]" 1
157 1 33 SER QB 1 35 CYS H 3.730 3.230 4.730 4.588 3.561 5.751 1.021 17 3 "[- * . 1 . + 2]" 1
158 1 34 ALA H 1 34 ALA HA 2.600 2.100 3.100 2.828 2.630 2.952 . 0 0 "[ . 1 . 2]" 1
159 1 34 ALA HA 1 35 CYS H 2.830 2.330 3.330 3.135 2.337 3.646 0.316 17 0 "[ . 1 . 2]" 1
160 1 34 ALA H 1 34 ALA MB 2.650 2.240 3.150 2.243 2.129 2.739 0.111 4 0 "[ . 1 . 2]" 1
161 1 34 ALA MB 1 35 CYS H 3.350 3.190 4.350 3.188 2.326 3.742 0.864 17 3 "[- * . 1 . + 2]" 1
162 1 7 ALA MB 1 34 ALA MB 2.800 2.300 3.300 2.838 2.140 4.541 1.241 3 2 "[ + . - 1 . 2]" 1
163 1 34 ALA H 1 35 CYS H 3.060 2.560 4.000 2.908 2.350 4.369 0.369 3 0 "[ . 1 . 2]" 1
164 1 35 CYS H 1 35 CYS HA 3.120 2.620 4.120 2.928 2.806 2.968 . 0 0 "[ . 1 . 2]" 1
165 1 35 CYS HA 1 36 ASP H 2.740 2.240 3.240 2.402 2.138 3.022 0.102 11 0 "[ . 1 . 2]" 1
166 1 35 CYS H 1 35 CYS HB3 2.820 2.720 3.320 2.853 2.454 3.723 0.403 14 0 "[ . 1 . 2]" 1
167 1 35 CYS H 1 35 CYS HB2 2.910 2.670 3.410 3.112 2.418 3.808 0.398 12 0 "[ . 1 . 2]" 1
168 1 36 ASP H 1 36 ASP HA 3.490 2.990 4.490 2.889 2.720 2.988 0.270 3 0 "[ . 1 . 2]" 1
169 1 36 ASP H 1 36 ASP HB2 3.450 2.950 4.450 2.990 2.341 3.714 0.609 17 3 "[ . 1 - * + 2]" 1
170 1 36 ASP H 1 37 LYS H 2.900 2.400 3.380 2.707 2.351 3.954 0.574 4 1 "[ +. 1 . 2]" 1
171 1 37 LYS H 1 37 LYS HA 3.070 2.570 4.070 2.892 2.503 2.953 0.067 4 0 "[ . 1 . 2]" 1
172 1 37 LYS H 1 37 LYS QB 3.010 2.550 4.010 2.388 2.047 3.078 0.503 4 1 "[ +. 1 . 2]" 1
173 1 37 LYS QB 1 51 TYR H 3.480 3.190 4.480 3.615 3.167 4.020 0.023 16 0 "[ . 1 . 2]" 1
174 1 37 LYS H 1 37 LYS QG 3.750 3.250 4.560 3.995 2.550 4.177 0.700 18 1 "[ . 1 . + 2]" 1
175 1 37 LYS QG 1 38 CYS H 3.660 3.160 4.630 3.908 3.284 4.483 . 0 0 "[ . 1 . 2]" 1
176 1 37 LYS QG 1 51 TYR QD 3.700 3.200 4.700 3.790 2.564 4.294 0.636 12 1 "[ . 1 + . 2]" 1
177 1 36 ASP HB3 1 37 LYS H 3.420 2.920 4.420 3.537 2.451 4.425 0.469 4 0 "[ . 1 . 2]" 1
178 1 38 CYS H 1 38 CYS HA 3.140 2.640 4.140 2.904 2.884 2.923 . 0 0 "[ . 1 . 2]" 1
179 1 38 CYS HA 1 39 VAL MG2 3.630 3.130 4.630 4.165 3.319 5.373 0.743 18 4 "[ . 1-* * + 2]" 1
180 1 38 CYS HA 1 39 VAL H 2.250 . 2.750 2.230 2.115 2.342 . 0 0 "[ . 1 . 2]" 1
181 1 38 CYS HA 1 49 GLN H 3.560 3.060 4.560 4.283 3.909 4.774 0.214 18 0 "[ . 1 . 2]" 1
182 1 38 CYS H 1 38 CYS HB3 2.370 2.170 2.870 2.763 2.274 3.480 0.610 16 6 "[* -* *1 .+ * 2]" 1
183 1 38 CYS H 1 38 CYS HB2 2.400 2.140 2.900 2.397 2.052 2.962 0.088 1 0 "[ . 1 . 2]" 1
184 1 39 VAL HA 1 39 VAL MG1 2.630 2.130 3.130 2.629 2.243 3.273 0.143 12 0 "[ . 1 . 2]" 1
185 1 39 VAL HA 1 39 VAL MG2 2.610 2.110 3.110 2.516 2.157 3.236 0.126 3 0 "[ . 1 . 2]" 1
186 1 39 VAL HA 1 40 CYS H 2.860 2.360 3.360 2.365 2.243 2.488 0.117 11 0 "[ . 1 . 2]" 1
187 1 39 VAL H 1 39 VAL HB 2.630 2.400 3.130 2.691 2.157 3.805 0.675 9 4 "[ . **+1 .- 2]" 1
188 1 39 VAL HB 1 51 TYR QD 3.010 2.510 3.940 3.058 2.295 4.860 0.920 9 4 "[ . -*+1 .* 2]" 1
189 1 39 VAL MG1 1 51 TYR QD 3.390 3.040 4.390 3.248 2.391 4.024 0.649 9 3 "[ - . +1 * 2]" 1
190 1 39 VAL MG1 1 51 TYR QE 3.640 3.140 4.480 3.282 2.375 4.027 0.765 15 2 "[ . 1 + -2]" 1
191 1 39 VAL MG1 1 39 VAL MG2 2.360 . 2.860 2.038 1.987 2.127 . 0 0 "[ . 1 . 2]" 1
192 1 39 VAL MG2 1 51 TYR QD 3.200 2.700 4.180 2.794 2.146 4.066 0.554 7 3 "[ * . + 1 .- 2]" 1
193 1 39 VAL MG2 1 51 TYR QE 3.590 3.090 4.560 3.216 2.359 4.031 0.731 9 3 "[ . -*+1 . 2]" 1
194 1 39 VAL H 1 39 VAL MG1 2.840 2.340 3.340 2.984 2.015 3.727 0.387 5 0 "[ . 1 . 2]" 1
195 1 39 VAL H 1 49 GLN H 2.540 2.040 3.040 3.099 2.951 3.332 0.292 11 0 "[ . 1 . 2]" 1
196 1 39 VAL H 1 51 TYR QD 3.730 3.230 4.610 3.499 2.705 4.678 0.525 20 1 "[ . 1 . +]" 1
197 1 39 VAL H 1 51 TYR H 3.660 3.160 4.660 3.509 3.277 3.871 . 0 0 "[ . 1 . 2]" 1
198 1 4 VAL H 1 4 VAL HA 3.330 2.830 4.330 2.910 2.819 2.962 0.011 13 0 "[ . 1 . 2]" 1
199 1 4 VAL HA 1 5 LYS H 3.220 2.720 4.220 2.513 2.114 3.673 0.606 4 5 "[* +. * - . *2]" 1
200 1 4 VAL HA 1 6 SER H 3.480 2.980 4.480 3.947 3.424 5.560 1.080 13 1 "[ . 1 + . 2]" 1
201 1 4 VAL H 1 4 VAL HB 3.070 2.700 4.070 2.998 2.427 3.712 0.273 13 0 "[ . 1 . 2]" 1
202 1 4 VAL HB 1 5 LYS H 3.080 2.740 4.080 3.974 2.608 4.236 0.156 11 0 "[ . 1 . 2]" 1
203 1 4 VAL QG 1 5 LYS H 3.360 2.860 4.040 2.406 2.006 2.654 0.854 20 5 "[ . 1 ** - * +]" 1
204 1 4 VAL H 1 4 VAL QG 2.950 2.450 3.950 2.355 2.033 2.623 0.417 14 0 "[ . 1 . 2]" 1
205 1 40 CYS HA 1 40 CYS HB3 2.460 . 2.960 2.742 2.408 3.063 0.103 10 0 "[ . 1 . 2]" 1
206 1 40 CYS HA 1 41 ALA H 2.380 . 2.880 2.093 1.998 2.363 . 0 0 "[ . 1 . 2]" 1
207 1 40 CYS HA 1 49 GLN H 3.120 2.620 4.120 3.491 2.928 3.869 . 0 0 "[ . 1 . 2]" 1
208 1 40 CYS H 1 40 CYS HB2 2.650 2.370 3.150 2.728 2.320 3.094 0.050 7 0 "[ . 1 . 2]" 1
209 1 40 CYS HB2 1 41 ALA H 3.290 2.790 4.290 4.293 4.084 4.590 0.300 7 0 "[ . 1 . 2]" 1
210 1 40 CYS H 1 40 CYS HB3 3.090 2.750 4.090 3.319 2.615 3.820 0.135 10 0 "[ . 1 . 2]" 1
211 1 40 CYS HB3 1 41 ALA H 3.120 2.620 4.120 3.727 3.103 4.437 0.317 2 0 "[ . 1 . 2]" 1
212 1 41 ALA H 1 41 ALA HA 2.970 2.470 3.970 2.880 2.814 2.913 . 0 0 "[ . 1 . 2]" 1
213 1 41 ALA HA 1 42 TYR H 2.440 . 2.940 2.161 2.078 2.277 . 0 0 "[ . 1 . 2]" 1
214 1 41 ALA H 1 41 ALA MB 2.600 2.180 3.100 2.360 2.257 2.763 . 0 0 "[ . 1 . 2]" 1
215 1 41 ALA MB 1 42 TYR QD 3.620 3.120 4.500 4.081 3.392 4.534 0.034 18 0 "[ . 1 . 2]" 1
216 1 41 ALA MB 1 42 TYR QE 3.840 3.340 4.840 4.498 3.350 5.121 0.281 18 0 "[ . 1 . 2]" 1
217 1 41 ALA MB 1 42 TYR H 2.850 2.350 3.350 2.743 2.505 2.988 . 0 0 "[ . 1 . 2]" 1
218 1 41 ALA MB 1 47 GLN H 3.590 3.090 4.400 3.087 2.444 3.717 0.646 7 1 "[ . + 1 . 2]" 1
219 1 41 ALA H 1 47 GLN H 3.180 2.680 3.200 3.242 2.851 3.812 0.612 13 1 "[ . 1 + . 2]" 1
220 1 42 TYR HA 1 42 TYR QB 3.070 2.570 4.070 2.185 2.135 2.262 0.435 9 0 "[ . 1 . 2]" 1
221 1 42 TYR HA 1 42 TYR QD 3.100 2.600 4.100 3.756 3.685 3.799 . 0 0 "[ . 1 . 2]" 1
222 1 42 TYR H 1 42 TYR HA 2.750 2.250 3.250 2.820 2.779 2.884 . 0 0 "[ . 1 . 2]" 1
223 1 42 TYR HA 1 43 SER H 2.860 2.360 3.360 2.876 2.426 3.176 . 0 0 "[ . 1 . 2]" 1
224 1 42 TYR H 1 42 TYR QB 3.290 2.790 3.950 2.538 2.387 2.726 0.403 7 0 "[ . 1 . 2]" 1
225 1 42 TYR QB 1 43 SER H 3.000 2.750 4.000 3.909 3.641 3.974 . 0 0 "[ . 1 . 2]" 1
226 1 42 TYR QD 1 43 SER H 2.960 2.460 3.960 4.047 3.243 4.800 0.840 9 2 "[ . +1 . - 2]" 1
227 1 42 TYR H 1 42 TYR QD 3.000 2.500 4.000 2.295 1.932 2.920 0.568 17 1 "[ . 1 . + 2]" 1
228 1 43 SER HA 1 43 SER HB2 3.460 2.960 4.460 3.037 2.586 3.078 0.374 9 0 "[ . 1 . 2]" 1
229 1 43 SER H 1 43 SER HA 3.270 2.770 4.270 2.765 2.679 2.866 0.091 11 0 "[ . 1 . 2]" 1
230 1 43 SER HA 1 44 ASN H 2.550 2.050 3.050 2.737 2.299 3.119 0.069 17 0 "[ . 1 . 2]" 1
231 1 43 SER H 1 43 SER HB3 3.910 3.410 4.910 3.518 2.760 3.628 0.650 9 1 "[ . +1 . 2]" 1
232 1 43 SER HB3 1 44 ASN H 2.710 2.210 3.210 1.979 1.798 2.429 0.412 18 0 "[ . 1 . 2]" 1
233 1 43 SER H 1 43 SER HB2 3.390 2.890 4.390 2.604 2.445 2.755 0.445 6 0 "[ . 1 . 2]" 1
234 1 43 SER HB2 1 44 ASN H 3.140 2.640 4.140 2.921 2.351 3.575 0.289 17 0 "[ . 1 . 2]" 1
235 1 41 ALA MB 1 43 SER H 3.790 3.290 4.790 2.939 2.702 3.420 0.588 16 4 "[ . 1- **.+ 2]" 1
236 1 42 TYR H 1 43 SER H 3.670 3.170 4.670 2.942 2.452 3.767 0.718 7 3 "[ . + 1 *. -2]" 1
237 1 44 ASN HA 1 44 ASN HB2 2.840 2.340 3.340 2.533 2.413 3.049 . 0 0 "[ . 1 . 2]" 1
238 1 44 ASN H 1 44 ASN HA 2.800 2.300 3.300 2.900 2.847 2.929 . 0 0 "[ . 1 . 2]" 1
239 1 44 ASN HB3 1 44 ASN HD21 3.470 2.970 4.470 2.948 2.487 3.687 0.483 15 0 "[ . 1 . 2]" 1
240 1 44 ASN HB3 1 44 ASN HD22 3.620 3.190 4.620 3.836 3.592 4.186 . 0 0 "[ . 1 . 2]" 1
241 1 44 ASN H 1 44 ASN HB3 3.030 2.760 4.030 2.697 2.509 3.539 0.251 2 0 "[ . 1 . 2]" 1
242 1 44 ASN HB2 1 44 ASN HD21 3.450 3.040 4.450 3.276 2.410 3.674 0.630 7 2 "[ . + 1 . -2]" 1
243 1 44 ASN H 1 44 ASN HB2 2.890 2.390 3.370 3.043 2.452 3.598 0.228 19 0 "[ . 1 . 2]" 1
244 1 45 PRO HA 1 45 PRO HG2 3.060 2.560 4.060 3.877 3.841 4.022 . 0 0 "[ . 1 . 2]" 1
245 1 46 PRO HB2 1 47 GLN H 3.610 3.110 4.170 2.975 2.691 3.761 0.419 12 0 "[ . 1 . 2]" 1
246 1 46 PRO HA 1 46 PRO HG3 3.890 3.390 4.890 3.979 2.616 4.170 0.774 7 2 "[ - . + 1 . 2]" 1
247 1 47 GLN HA 1 47 GLN HE21 3.410 2.910 4.410 3.154 2.290 4.437 0.620 17 6 "[ . - 1 * * +**2]" 1
248 1 47 GLN H 1 47 GLN HA 2.450 . 2.950 2.954 2.887 2.974 0.024 6 0 "[ . 1 . 2]" 1
249 1 47 GLN HA 1 48 CYS H 2.360 . 2.860 2.249 2.079 2.550 . 0 0 "[ . 1 . 2]" 1
250 1 41 ALA MB 1 47 GLN HB3 3.400 2.900 4.400 3.732 3.138 4.963 0.563 4 1 "[ +. 1 . 2]" 1
251 1 47 GLN HB3 1 47 GLN HE21 3.190 2.780 4.190 3.161 2.336 4.387 0.444 7 0 "[ . 1 . 2]" 1
252 1 47 GLN HB3 1 47 GLN HE22 3.710 3.210 4.670 4.012 3.659 4.712 0.042 10 0 "[ . 1 . 2]" 1
253 1 47 GLN HB2 1 47 GLN HE21 3.610 3.380 4.610 3.917 3.292 4.465 0.088 9 0 "[ . 1 . 2]" 1
254 1 47 GLN H 1 47 GLN HB2 3.330 2.830 4.330 2.631 2.349 2.803 0.481 13 0 "[ . 1 . 2]" 1
255 1 47 GLN HB2 1 48 CYS H 3.770 3.270 4.770 4.226 3.789 4.651 . 0 0 "[ . 1 . 2]" 1
256 1 47 GLN H 1 47 GLN QG 2.980 2.550 3.980 2.923 2.634 3.795 . 0 0 "[ . 1 . 2]" 1
257 1 39 VAL H 1 48 CYS HA 3.440 2.940 4.440 4.555 4.201 4.852 0.412 11 0 "[ . 1 . 2]" 1
258 1 48 CYS HA 1 48 CYS HB3 2.960 2.460 3.960 2.612 2.377 3.062 0.083 7 0 "[ . 1 . 2]" 1
259 1 48 CYS H 1 48 CYS HA 3.300 2.800 4.300 2.906 2.852 2.954 . 0 0 "[ . 1 . 2]" 1
260 1 48 CYS HA 1 49 GLN H 2.380 . 2.880 2.091 2.028 2.168 . 0 0 "[ . 1 . 2]" 1
261 1 48 CYS H 1 48 CYS HB3 3.450 3.030 4.450 3.605 2.640 3.883 0.390 2 0 "[ . 1 . 2]" 1
262 1 48 CYS HB3 1 49 GLN H 3.030 2.940 4.030 3.365 2.743 4.215 0.197 18 0 "[ . 1 . 2]" 1
263 1 48 CYS H 1 48 CYS HB2 2.850 2.850 3.350 2.690 2.416 3.098 0.434 4 0 "[ . 1 . 2]" 1
264 1 49 GLN H 1 49 GLN HA 2.450 . 2.950 2.915 2.852 2.941 . 0 0 "[ . 1 . 2]" 1
265 1 49 GLN HA 1 50 CYS H 2.490 . 2.990 2.181 2.083 2.471 . 0 0 "[ . 1 . 2]" 1
266 1 49 GLN QB 1 49 GLN QE 3.470 3.270 4.060 2.611 2.076 3.416 1.194 9 14 "[ * *** *+1 -*** ****]" 1
267 1 49 GLN QB 1 50 CYS H 3.640 3.140 4.640 3.079 2.405 3.769 0.735 18 3 "[ . * - . + 2]" 1
268 1 48 CYS H 1 49 GLN QG 3.560 3.060 4.560 4.575 3.290 6.208 1.648 3 6 "[ +-. * *1 . * *]" 1
269 1 49 GLN H 1 49 GLN QG 3.030 2.530 4.030 3.492 2.689 4.131 0.101 20 0 "[ . 1 . 2]" 1
270 1 49 GLN QG 1 50 CYS H 3.120 2.620 3.980 3.590 2.609 4.238 0.258 13 0 "[ . 1 . 2]" 1
271 1 5 LYS H 1 5 LYS HA 2.950 2.450 3.450 2.879 2.518 2.934 . 0 0 "[ . 1 . 2]" 1
272 1 5 LYS HA 1 6 SER H 2.610 2.110 3.110 2.875 1.993 3.499 0.389 19 0 "[ . 1 . 2]" 1
273 1 5 LYS H 1 5 LYS QB 3.020 2.890 3.220 2.324 2.112 2.574 0.778 4 14 "[***+**** * **.-* *2]" 1
274 1 5 LYS QB 1 6 SER H 3.790 3.290 4.790 3.668 2.829 3.970 0.461 19 0 "[ . 1 . 2]" 1
275 1 5 LYS H 1 5 LYS HG3 3.430 2.930 4.430 3.412 2.464 4.573 0.466 5 0 "[ . 1 . 2]" 1
276 1 5 LYS H 1 5 LYS HG2 3.220 2.940 4.220 3.344 2.266 4.511 0.674 9 2 "[ . +- . 2]" 1
277 1 5 LYS HG2 1 6 SER H 3.770 3.270 4.770 4.691 3.013 5.378 0.608 4 1 "[ +. 1 . 2]" 1
278 1 4 VAL H 1 5 LYS H 3.270 2.770 4.270 4.034 2.233 4.643 0.537 14 1 "[ . 1 +. 2]" 1
279 1 5 LYS H 1 6 SER H 3.160 2.660 3.430 2.830 2.444 4.309 0.879 13 1 "[ . 1 + . 2]" 1
280 1 50 CYS H 1 50 CYS HA 3.200 2.700 4.200 2.940 2.904 2.981 . 0 0 "[ . 1 . 2]" 1
281 1 50 CYS HA 1 51 TYR H 2.460 . 2.960 2.145 2.021 2.329 . 0 0 "[ . 1 . 2]" 1
282 1 50 CYS HA 1 52 ASP H 3.490 2.990 4.490 3.739 3.258 4.348 . 0 0 "[ . 1 . 2]" 1
283 1 50 CYS H 1 50 CYS HB3 3.140 2.640 4.140 2.952 2.263 3.703 0.377 3 0 "[ . 1 . 2]" 1
284 1 50 CYS HB3 1 51 TYR H 3.910 3.410 4.910 4.204 3.213 4.532 0.197 18 0 "[ . 1 . 2]" 1
285 1 50 CYS H 1 50 CYS HB2 3.200 2.710 4.200 2.599 2.353 2.860 0.357 7 0 "[ . 1 . 2]" 1
286 1 51 TYR HA 1 51 TYR HB3 3.210 2.710 4.210 2.856 2.689 3.081 0.021 4 0 "[ . 1 . 2]" 1
287 1 51 TYR HA 1 51 TYR QD 3.180 2.680 4.180 2.843 2.512 3.210 0.168 14 0 "[ . 1 . 2]" 1
288 1 51 TYR HA 1 51 TYR QE 3.870 3.370 4.870 4.314 3.995 4.812 . 0 0 "[ . 1 . 2]" 1
289 1 51 TYR H 1 51 TYR HA 3.190 2.690 4.190 2.789 2.717 2.834 . 0 0 "[ . 1 . 2]" 1
290 1 51 TYR HA 1 52 ASP H 3.130 2.630 4.130 3.397 2.588 3.520 0.042 2 0 "[ . 1 . 2]" 1
291 1 51 TYR HB3 1 51 TYR QD 3.130 2.860 4.130 2.476 2.365 2.776 0.495 4 0 "[ . 1 . 2]" 1
292 1 51 TYR H 1 51 TYR HB3 . 3.220 4.130 3.349 2.626 3.547 0.594 3 1 "[ + . 1 . 2]" 1
293 1 51 TYR HB3 1 52 ASP H 3.680 3.180 4.680 3.191 2.488 4.439 0.692 11 5 "[ * . * 1+* . - 2]" 1
294 1 51 TYR HB2 1 51 TYR QD 3.200 2.890 4.200 2.564 2.269 2.861 0.621 3 4 "[ + . * 1-* . 2]" 1
295 1 51 TYR H 1 51 TYR HB2 2.750 2.470 3.250 2.150 2.020 2.244 0.450 7 0 "[ . 1 . 2]" 1
296 1 51 TYR H 1 51 TYR QD 3.270 2.770 4.260 2.888 2.400 4.058 0.370 4 0 "[ . 1 . 2]" 1
297 1 51 TYR H 1 52 ASP H 3.010 2.510 3.450 2.794 2.575 3.538 0.088 2 0 "[ . 1 . 2]" 1
298 1 52 ASP H 1 52 ASP HA 3.350 2.850 4.350 2.922 2.844 2.977 0.006 13 0 "[ . 1 . 2]" 1
299 1 52 ASP HA 1 53 THR H 2.300 . 2.800 2.260 1.999 2.752 . 0 0 "[ . 1 . 2]" 1
300 1 52 ASP H 1 52 ASP HB3 3.040 2.640 4.040 2.823 2.315 3.710 0.325 7 0 "[ . 1 . 2]" 1
301 1 52 ASP H 1 52 ASP HB2 3.300 2.810 4.300 2.824 2.452 3.719 0.358 4 0 "[ . 1 . 2]" 1
302 1 37 LYS QB 1 52 ASP H 3.860 3.360 4.860 3.028 2.341 5.023 1.019 15 12 "[* * **-*** +** *]" 1
303 1 53 THR H 1 53 THR HA 3.210 2.710 4.210 2.855 2.731 2.936 . 0 0 "[ . 1 . 2]" 1
304 1 53 THR H 1 53 THR HB 3.440 2.940 4.440 3.402 2.362 3.706 0.578 10 1 "[ . + . 2]" 1
305 1 22 CYS H 1 53 THR MG 3.840 3.340 4.840 3.852 2.837 4.981 0.503 2 1 "[ + . 1 . 2]" 1
306 1 53 THR H 1 53 THR MG 3.120 2.690 4.120 2.673 2.273 3.884 0.417 9 0 "[ . 1 . 2]" 1
307 1 53 THR MG 1 54 HIS H 3.700 3.200 4.700 3.505 3.014 3.945 0.186 10 0 "[ . 1 . 2]" 1
308 1 54 HIS H 1 54 HIS HA 2.510 2.010 3.010 2.859 2.803 2.977 . 0 0 "[ . 1 . 2]" 1
309 1 54 HIS H 1 54 HIS QB 3.470 3.150 4.470 2.909 2.548 3.318 0.602 15 2 "[ . 1- + 2]" 1
310 1 54 HIS QB 1 55 LYS H 2.800 2.330 3.300 2.688 2.037 3.762 0.462 7 0 "[ . 1 . 2]" 1
311 1 54 HIS H 1 55 LYS H 2.950 2.450 3.450 3.144 1.756 4.290 0.840 1 8 "[+ . 1 * *****-]" 1
312 1 22 CYS H 1 55 LYS HA 3.490 2.990 4.490 4.330 2.642 5.994 1.504 8 6 "[ * **-+*1 . 2]" 1
313 1 55 LYS HA 1 55 LYS HB3 3.200 2.700 4.200 2.515 2.362 3.079 0.338 11 0 "[ . 1 . 2]" 1
314 1 55 LYS H 1 55 LYS HA 2.820 2.320 3.320 2.827 2.411 2.948 . 0 0 "[ . 1 . 2]" 1
315 1 55 LYS HA 1 56 PHE H 3.350 2.850 4.350 2.934 2.276 3.523 0.574 7 1 "[ . + 1 . 2]" 1
316 1 55 LYS H 1 55 LYS HB2 3.300 2.800 4.300 3.342 2.128 3.875 0.672 2 2 "[ + - 1 . 2]" 1
317 1 55 LYS H 1 55 LYS HB3 2.760 2.370 3.260 2.910 2.167 3.718 0.458 12 0 "[ . 1 . 2]" 1
318 1 55 LYS HB3 1 56 PHE H 3.340 2.840 4.340 3.720 1.930 4.786 0.910 10 4 "[ * * + - . 2]" 1
319 1 55 LYS QE 1 55 LYS QZ 2.670 2.170 3.670 1.867 1.864 1.870 0.306 16 0 "[ . 1 . 2]" 1
320 1 55 LYS H 1 55 LYS QG 2.950 2.500 3.950 2.522 1.988 4.054 0.512 3 1 "[ + . 1 . 2]" 1
321 1 56 PHE QB 1 56 PHE QD 2.580 2.270 3.580 2.171 2.150 2.195 0.120 19 0 "[ . 1 . 2]" 1
322 1 56 PHE QB 1 56 PHE QE 3.430 2.930 4.430 3.957 3.933 3.991 . 0 0 "[ . 1 . 2]" 1
323 1 56 PHE H 1 56 PHE QB 3.660 3.370 4.660 2.852 2.307 3.305 1.063 13 9 "[ * . * * +*- * **]" 1
324 1 55 LYS QG 1 56 PHE QD 3.380 2.880 4.380 4.041 2.501 5.207 0.827 7 3 "[ . +- 1 * . 2]" 1
325 1 56 PHE QD 1 57 CYS H 3.140 2.830 4.140 3.018 2.635 3.325 0.195 16 0 "[ . 1 . 2]" 1
326 1 55 LYS H 1 56 PHE H 3.920 3.420 4.920 3.651 2.425 4.529 0.995 20 5 "[ . 1 *** -+]" 1
327 1 57 CYS HA 1 58 TYR H 2.510 2.010 3.010 2.135 2.048 2.252 . 0 0 "[ . 1 . 2]" 1
328 1 57 CYS H 1 57 CYS HB3 3.090 2.940 4.090 3.031 2.479 3.797 0.461 19 0 "[ . 1 . 2]" 1
329 1 57 CYS H 1 57 CYS HB2 2.830 2.630 3.330 2.717 2.257 3.546 0.373 3 0 "[ . 1 . 2]" 1
330 1 56 PHE QB 1 57 CYS H 2.770 2.270 3.270 2.670 2.040 3.644 0.374 19 0 "[ . 1 . 2]" 1
331 1 58 TYR HA 1 58 TYR QD 2.840 2.340 3.840 2.740 2.279 3.063 0.061 12 0 "[ . 1 . 2]" 1
332 1 58 TYR HA 1 59 LYS H 2.520 2.020 3.020 2.307 2.006 2.695 0.014 13 0 "[ . 1 . 2]" 1
333 1 58 TYR QB 1 58 TYR QD 3.010 2.510 3.980 2.189 2.155 2.226 0.355 4 0 "[ . 1 . 2]" 1
334 1 58 TYR H 1 58 TYR QB 3.090 2.970 3.400 2.276 2.123 2.469 0.847 14 20 [*************+*****-] 1
335 1 58 TYR QB 1 59 LYS H 2.860 2.810 3.360 2.671 2.282 3.701 0.528 18 3 "[ . -1* . + 2]" 1
336 1 9 CYS H 1 58 TYR QB 3.680 3.180 4.630 3.129 2.583 4.335 0.597 20 2 "[ - 1 . +]" 1
337 1 58 TYR QD 1 59 LYS H 3.610 3.270 4.610 2.912 2.577 3.434 0.693 14 6 "[ * * * * +- 2]" 1
338 1 7 ALA MB 1 58 TYR QD 3.210 2.710 4.020 2.768 2.481 3.143 0.229 3 0 "[ . 1 . 2]" 1
339 1 7 ALA MB 1 58 TYR QE 3.190 2.990 4.190 3.187 2.716 4.150 0.274 16 0 "[ . 1 . 2]" 1
340 1 57 CYS HB3 1 58 TYR H 3.490 2.990 4.490 4.016 2.954 4.498 0.036 11 0 "[ . 1 . 2]" 1
341 1 57 CYS HB2 1 58 TYR H 3.760 3.260 4.760 4.349 3.985 4.651 . 0 0 "[ . 1 . 2]" 1
342 1 57 CYS H 1 58 TYR H 3.100 2.600 4.100 4.237 3.641 4.546 0.446 4 0 "[ . 1 . 2]" 1
343 1 59 LYS H 1 59 LYS HA 2.470 . 2.970 2.760 2.688 2.815 . 0 0 "[ . 1 . 2]" 1
344 1 59 LYS HA 1 60 ALA H 2.450 . 2.950 2.319 2.143 2.439 . 0 0 "[ . 1 . 2]" 1
345 1 59 LYS H 1 59 LYS HB3 2.840 2.340 3.340 3.556 3.518 3.608 0.268 10 0 "[ . 1 . 2]" 1
346 1 59 LYS HB3 1 60 ALA H 2.720 2.510 3.220 2.601 2.355 2.995 0.155 4 0 "[ . 1 . 2]" 1
347 1 59 LYS H 1 59 LYS HB2 2.980 2.480 3.260 2.442 2.257 2.659 0.223 15 0 "[ . 1 . 2]" 1
348 1 59 LYS H 1 59 LYS QE 3.470 2.970 4.470 3.822 2.635 4.705 0.335 1 0 "[ . 1 . 2]" 1
349 1 59 LYS H 1 59 LYS HG3 3.070 2.570 4.070 2.478 2.102 3.947 0.468 7 0 "[ . 1 . 2]" 1
350 1 59 LYS H 1 59 LYS HG2 3.310 2.810 4.310 3.394 2.197 4.143 0.613 3 1 "[ + . 1 . 2]" 1
351 1 6 SER HA 1 7 ALA H 2.600 2.100 3.100 2.432 2.159 3.565 0.465 1 0 "[ . 1 . 2]" 1
352 1 6 SER H 1 6 SER QB 2.950 2.450 3.450 2.583 2.467 2.681 . 0 0 "[ . 1 . 2]" 1
353 1 6 SER QB 1 7 ALA H 3.100 2.600 4.100 2.749 2.205 3.576 0.395 7 0 "[ . 1 . 2]" 1
354 1 60 ALA H 1 60 ALA HA 3.050 2.550 4.050 2.841 2.651 2.940 . 0 0 "[ . 1 . 2]" 1
355 1 60 ALA HA 1 61 CYS H 2.460 . 2.960 2.201 2.039 2.348 . 0 0 "[ . 1 . 2]" 1
356 1 9 CYS H 1 60 ALA HA 3.220 2.720 4.220 2.963 2.310 3.703 0.410 4 0 "[ . 1 . 2]" 1
357 1 60 ALA H 1 60 ALA MB 2.440 . 2.940 2.174 2.106 2.240 . 0 0 "[ . 1 . 2]" 1
358 1 60 ALA MB 1 61 CYS H 2.860 2.420 3.360 2.752 2.216 3.372 0.204 4 0 "[ . 1 . 2]" 1
359 1 59 LYS HB2 1 60 ALA H 3.120 2.620 4.120 3.837 3.574 4.180 0.060 6 0 "[ . 1 . 2]" 1
360 1 60 ALA H 1 61 CYS H 3.710 3.210 4.710 4.534 4.311 4.619 . 0 0 "[ . 1 . 2]" 1
361 1 61 CYS H 1 61 CYS HA 2.760 2.260 3.260 2.889 2.731 2.957 . 0 0 "[ . 1 . 2]" 1
362 1 61 CYS HA 1 62 HIS H 2.840 2.340 3.340 2.586 2.092 3.524 0.248 8 0 "[ . 1 . 2]" 1
363 1 61 CYS H 1 61 CYS QB 2.610 2.500 3.110 2.522 2.262 3.317 0.238 18 0 "[ . 1 . 2]" 1
364 1 61 CYS H 1 62 HIS H 2.910 2.580 3.410 3.581 2.618 4.449 1.039 18 8 "[- * .* ** .* +*2]" 1
365 1 9 CYS H 1 61 CYS H 3.490 3.180 4.490 3.924 3.515 4.413 . 0 0 "[ . 1 . 2]" 1
366 1 61 CYS H 1 62 HIS HA 3.850 3.350 4.850 4.845 3.934 5.292 0.442 15 0 "[ . 1 . 2]" 1
367 1 62 HIS HA 1 62 HIS HE1 3.890 3.390 4.890 5.237 4.416 6.611 1.721 15 9 "[ * * 1*** +*- *]" 1
368 1 62 HIS H 1 62 HIS HA 3.090 2.590 4.090 2.931 2.840 2.985 . 0 0 "[ . 1 . 2]" 1
369 1 62 HIS HB2 1 63 ASN H 3.270 2.770 4.270 3.942 2.774 4.597 0.327 17 0 "[ . 1 . 2]" 1
370 1 62 HIS HB3 1 62 HIS HE1 3.870 3.370 4.870 4.827 4.656 5.286 0.416 7 0 "[ . 1 . 2]" 1
371 1 62 HIS H 1 62 HIS HB3 3.670 3.170 4.670 3.589 2.276 3.883 0.894 4 2 "[ +. 1 - 2]" 1
372 1 62 HIS HB3 1 63 ASN H 3.470 2.970 4.470 3.506 2.556 4.456 0.414 3 0 "[ . 1 . 2]" 1
373 1 62 HIS H 1 62 HIS HB2 3.190 2.690 4.190 2.645 2.365 3.647 0.325 3 0 "[ . 1 . 2]" 1
374 1 63 ASN H 1 63 ASN HA 2.310 . 2.810 2.734 2.620 2.848 0.038 17 0 "[ . 1 . 2]" 1
375 1 63 ASN HA 1 64 SER H 2.780 2.280 3.280 3.373 2.291 3.547 0.267 7 0 "[ . 1 . 2]" 1
376 1 63 ASN H 1 63 ASN HB3 3.480 3.270 4.480 3.428 2.661 3.869 0.609 1 1 "[+ . 1 . 2]" 1
377 1 63 ASN HB3 1 64 SER H 3.300 3.270 4.300 3.748 3.372 4.500 0.200 5 0 "[ . 1 . 2]" 1
378 1 63 ASN H 1 63 ASN HB2 3.250 3.200 4.250 3.716 2.564 4.110 0.636 16 2 "[ . - 1 .+ 2]" 1
379 1 63 ASN HB2 1 63 ASN HD21 3.930 3.430 4.930 3.546 2.774 3.695 0.656 20 1 "[ . 1 . +]" 1
380 1 63 ASN H 1 64 SER H 2.530 2.030 3.030 2.842 1.974 4.084 1.054 20 2 "[ . - 1 . +]" 1
381 1 64 SER H 1 64 SER HA 3.410 2.910 4.410 2.943 2.818 2.991 0.092 20 0 "[ . 1 . 2]" 1
382 1 64 SER HA 1 65 GLU H 2.850 2.350 3.350 2.688 2.306 3.575 0.225 4 0 "[ . 1 . 2]" 1
383 1 64 SER H 1 64 SER QB 2.490 . 2.990 2.436 2.148 2.633 . 0 0 "[ . 1 . 2]" 1
384 1 65 GLU HA 1 66 ILE H 2.850 2.350 3.350 3.263 2.292 3.583 0.233 20 0 "[ . 1 . 2]" 1
385 1 65 GLU QB 1 66 ILE H 3.860 3.360 4.250 3.323 2.213 4.044 1.147 8 6 "[ . +*1* . - **]" 1
386 1 65 GLU H 1 65 GLU QB 3.110 2.620 4.110 2.409 2.103 2.690 0.517 10 1 "[ . + . 2]" 1
387 1 65 GLU H 1 65 GLU QG 3.350 2.850 4.350 3.225 2.284 4.148 0.566 9 1 "[ . +1 . 2]" 1
388 1 65 GLU H 1 66 ILE H 3.110 2.610 4.020 2.984 2.474 3.733 0.136 9 0 "[ . 1 . 2]" 1
389 1 66 ILE HA 1 67 GLU H 2.990 2.490 3.990 2.967 2.362 3.760 0.128 3 0 "[ . 1 . 2]" 1
390 1 66 ILE H 1 66 ILE HB 3.280 2.780 4.230 3.377 2.516 3.990 0.264 19 0 "[ . 1 . 2]" 1
391 1 66 ILE H 1 66 ILE HG13 3.610 3.110 4.330 3.662 2.584 4.711 0.526 4 2 "[ +. 1 . -2]" 1
392 1 66 ILE H 1 66 ILE HG12 3.800 3.300 4.530 3.799 2.799 4.706 0.501 15 1 "[ . 1 + 2]" 1
393 1 66 ILE MG 1 67 GLU H 3.490 2.990 4.490 3.104 1.990 3.753 1.000 20 5 "[* . - 1* * . +]" 1
394 1 67 GLU H 1 67 GLU QB 3.910 3.410 4.350 2.962 2.251 3.377 1.159 6 10 "[*-***+ 1 . ****]" 1
395 1 67 GLU H 1 67 GLU QG 3.590 3.090 4.590 2.904 2.168 3.628 0.922 2 7 "[ +* .- * 1* * . * 2]" 1
396 1 66 ILE HB 1 67 GLU H 2.690 2.190 3.190 3.006 2.057 4.216 1.026 2 8 "[*+ . ** 1* * . - *]" 1
397 1 7 ALA H 1 7 ALA HA 3.120 2.620 4.120 2.889 2.791 2.949 . 0 0 "[ . 1 . 2]" 1
398 1 7 ALA HA 1 8 CYS H 2.510 2.010 3.010 2.302 2.085 2.507 . 0 0 "[ . 1 . 2]" 1
399 1 7 ALA H 1 7 ALA MB 2.740 2.250 3.240 2.303 2.093 2.739 0.157 7 0 "[ . 1 . 2]" 1
400 1 7 ALA MB 1 8 CYS H 3.160 2.680 4.160 2.768 2.526 3.515 0.154 18 0 "[ . 1 . 2]" 1
401 1 8 CYS HA 1 58 TYR QD 3.880 3.380 4.880 3.747 2.592 4.763 0.788 5 3 "[ + 1 - * 2]" 1
402 1 8 CYS HA 1 8 CYS HB3 2.700 2.200 3.200 2.570 2.410 3.058 . 0 0 "[ . 1 . 2]" 1
403 1 8 CYS HA 1 8 CYS HB2 2.870 2.370 3.370 2.599 2.202 3.068 0.168 15 0 "[ . 1 . 2]" 1
404 1 8 CYS HA 1 9 CYS H 2.670 2.170 3.170 2.298 2.148 2.452 0.022 4 0 "[ . 1 . 2]" 1
405 1 8 CYS HB2 1 61 CYS H 3.540 3.040 4.540 3.890 2.868 5.256 0.716 6 1 "[ .+ 1 . 2]" 1
406 1 7 ALA H 1 8 CYS H 3.270 2.770 4.270 4.490 3.767 4.671 0.401 5 0 "[ . 1 . 2]" 1
407 1 9 CYS HA 1 10 ASP H 3.010 2.510 4.010 2.336 2.136 2.690 0.374 3 0 "[ . 1 . 2]" 1
408 1 9 CYS H 1 9 CYS HA 3.310 2.810 4.310 2.926 2.851 2.962 . 0 0 "[ . 1 . 2]" 1
409 1 9 CYS QB 1 58 TYR QD 3.720 3.220 4.720 3.988 3.241 5.001 0.281 13 0 "[ . 1 . 2]" 1
410 1 9 CYS QB 1 58 TYR H 3.310 2.810 4.310 2.619 2.286 3.834 0.524 18 1 "[ . 1 . + 2]" 1
411 1 9 CYS H 1 9 CYS QB 2.530 2.370 3.030 2.580 2.318 2.838 0.052 8 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 16
_Distance_constraint_stats_list.Viol_count 99
_Distance_constraint_stats_list.Viol_total 63.527
_Distance_constraint_stats_list.Viol_max 0.090
_Distance_constraint_stats_list.Viol_rms 0.0200
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0099
_Distance_constraint_stats_list.Viol_average_violations_only 0.0321
_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 11 THR 1.079 0.086 11 0 "[ . 1 . 2]"
1 13 LEU 0.745 0.090 11 0 "[ . 1 . 2]"
1 23 ARG 0.745 0.090 11 0 "[ . 1 . 2]"
1 25 VAL 1.079 0.086 11 0 "[ . 1 . 2]"
1 28 ARG 0.630 0.064 1 0 "[ . 1 . 2]"
1 37 LYS 0.215 0.045 10 0 "[ . 1 . 2]"
1 39 VAL 0.178 0.039 19 0 "[ . 1 . 2]"
1 41 ALA 0.330 0.060 7 0 "[ . 1 . 2]"
1 47 GLN 0.330 0.060 7 0 "[ . 1 . 2]"
1 48 CYS 0.630 0.064 1 0 "[ . 1 . 2]"
1 49 GLN 0.178 0.039 19 0 "[ . 1 . 2]"
1 51 TYR 0.215 0.045 10 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 37 LYS O 1 51 TYR H 2.000 . 2.200 2.169 1.929 2.245 0.045 10 0 "[ . 1 . 2]" 2
2 1 37 LYS O 1 51 TYR N 3.000 2.800 3.200 3.028 2.907 3.149 . 0 0 "[ . 1 . 2]" 2
3 1 39 VAL H 1 49 GLN O 2.000 . 2.200 2.070 1.865 2.218 0.018 19 0 "[ . 1 . 2]" 2
4 1 39 VAL N 1 49 GLN O 3.000 2.800 3.200 3.010 2.846 3.166 . 0 0 "[ . 1 . 2]" 2
5 1 39 VAL O 1 49 GLN H 2.000 . 2.200 1.998 1.790 2.224 0.024 11 0 "[ . 1 . 2]" 2
6 1 39 VAL O 1 49 GLN N 3.000 2.800 3.200 2.969 2.761 3.204 0.039 19 0 "[ . 1 . 2]" 2
7 1 41 ALA O 1 47 GLN H 2.000 . 2.200 2.171 1.915 2.260 0.060 7 0 "[ . 1 . 2]" 2
8 1 41 ALA O 1 47 GLN N 3.000 2.800 3.200 3.136 2.881 3.225 0.025 11 0 "[ . 1 . 2]" 2
9 1 13 LEU H 1 23 ARG O 2.000 . 2.200 1.940 1.783 2.189 0.017 9 0 "[ . 1 . 2]" 2
10 1 13 LEU N 1 23 ARG O 3.000 2.800 3.200 2.899 2.770 3.153 0.030 9 0 "[ . 1 . 2]" 2
11 1 13 LEU O 1 23 ARG H 2.000 . 2.200 2.198 2.034 2.290 0.090 11 0 "[ . 1 . 2]" 2
12 1 13 LEU O 1 23 ARG N 3.000 2.800 3.200 3.090 2.899 3.242 0.042 15 0 "[ . 1 . 2]" 2
13 1 11 THR O 1 25 VAL H 2.000 . 2.200 2.251 2.163 2.286 0.086 11 0 "[ . 1 . 2]" 2
14 1 11 THR O 1 25 VAL N 3.000 2.800 3.200 3.053 2.898 3.220 0.020 18 0 "[ . 1 . 2]" 2
15 1 28 ARG H 1 48 CYS O 2.000 . 2.200 2.190 1.962 2.264 0.064 1 0 "[ . 1 . 2]" 2
16 1 28 ARG N 1 48 CYS O 3.000 2.800 3.200 3.149 2.940 3.253 0.053 14 0 "[ . 1 . 2]" 2
stop_
save_
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