NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
392719 |
1q3m   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1q3m
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 330
_Distance_constraint_stats_list.Viol_count 645
_Distance_constraint_stats_list.Viol_total 4049.499
_Distance_constraint_stats_list.Viol_max 2.889
_Distance_constraint_stats_list.Viol_rms 0.2562
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0726
_Distance_constraint_stats_list.Viol_average_violations_only 0.4829
_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 16 LEU 6.443 1.160 5 6 "[* + *1-**]"
1 17 CGU 0.000 0.000 . 0 "[ . 1 ]"
1 18 PRO 0.491 0.279 6 0 "[ . 1 ]"
1 19 LYS 1.471 0.378 2 0 "[ . 1 ]"
1 20 ARG 60.838 2.748 11 13 [**-*******+**]
1 21 CGU 1.679 0.151 1 0 "[ . 1 ]"
1 22 VAL 38.359 1.360 13 13 [************+]
1 23 CYS 21.869 2.037 11 12 "[**-*******+ *]"
1 24 CGU 23.079 2.422 1 12 [+***.******-*]
1 25 LEU 5.153 0.471 1 0 "[ . 1 ]"
1 26 ASN 74.243 2.748 11 13 [**********+*-]
1 27 PRO 27.878 2.422 1 11 "[+** .********]"
1 28 ASP 0.000 0.000 . 0 "[ . 1 ]"
1 29 CYS 8.402 2.194 1 4 "[+- . * 1* ]"
1 30 ASP 13.612 1.870 4 7 "[ +*- **1 **]"
1 31 GLU 4.774 0.225 9 0 "[ . 1 ]"
1 32 LEU 31.378 1.607 2 12 [*+******-1***]
1 33 ALA 1.758 1.124 9 2 "[ . -+1 ]"
1 34 ASP 10.973 0.735 1 8 "[+**** 1*-*]"
1 35 HIS 10.666 0.597 6 8 "[* ***+* 1*- ]"
1 36 ILE 22.417 1.607 2 7 "[*+ *** * *]"
1 37 GLY 0.000 0.000 . 0 "[ . 1 ]"
1 38 PHE 29.158 1.263 13 12 [********-1**+]
1 39 GLN 6.653 1.030 7 2 "[ - . + 1 ]"
1 40 GLU 3.758 0.871 2 2 "[ + . - ]"
1 41 ALA 20.778 1.762 8 12 [*******+*1**-]
1 42 TYR 12.770 1.414 2 7 "[ +**. ** *- ]"
1 43 ARG 48.387 2.889 13 13 [*********-**+]
1 44 ARG 23.657 1.184 2 11 "[*+*-. *******]"
1 45 PHE 48.514 2.889 13 13 [***-********+]
1 46 TYR 23.563 2.194 1 9 "[+***- * *** ]"
1 47 GLY 5.427 0.691 2 3 "[-+ . *1 ]"
1 48 PRO 3.532 1.180 8 3 "[ * . + - ]"
1 49 VAL 2.676 1.091 10 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 16 LEU H 1 16 LEU MD1 3.400 . 5.000 4.121 2.525 4.956 . 0 0 "[ . 1 ]" 1
2 1 16 LEU H 1 16 LEU MD2 3.400 . 5.000 4.297 3.528 4.891 . 0 0 "[ . 1 ]" 1
3 1 16 LEU H 1 16 LEU HG 3.400 . 5.000 4.219 2.375 5.086 0.086 12 0 "[ . 1 ]" 1
4 1 16 LEU HA 1 16 LEU MD1 3.400 . 5.000 2.743 1.973 3.863 . 0 0 "[ . 1 ]" 1
5 1 16 LEU HA 1 16 LEU QD 2.770 . 3.740 2.224 1.967 3.331 . 0 0 "[ . 1 ]" 1
6 1 16 LEU HA 1 16 LEU MD2 3.400 . 5.000 3.233 1.983 4.109 . 0 0 "[ . 1 ]" 1
7 1 16 LEU QD 1 20 ARG QD 4.625 . 7.450 3.965 2.403 6.941 . 0 0 "[ . 1 ]" 1
8 1 16 LEU QD 1 45 PHE QD 4.800 . 7.800 8.104 7.509 8.960 1.160 5 5 "[* + *1-* ]" 1
9 1 16 LEU QD 1 45 PHE QE 4.800 . 7.800 7.450 6.726 8.517 0.717 13 1 "[ . 1 +]" 1
10 1 16 LEU MD1 1 18 PRO QB 4.400 . 7.000 5.992 4.227 7.279 0.279 6 0 "[ . 1 ]" 1
11 1 17 CGU HA 1 18 PRO QG 3.040 . 4.280 3.983 3.784 4.129 . 0 0 "[ . 1 ]" 1
12 1 18 PRO QD 1 19 LYS H 3.575 . 5.350 4.619 4.032 4.896 . 0 0 "[ . 1 ]" 1
13 1 18 PRO QD 1 19 LYS QE 4.275 . 6.750 5.522 3.652 6.945 0.195 11 0 "[ . 1 ]" 1
14 1 19 LYS HA 1 20 ARG QB 3.840 . 5.880 5.045 4.508 5.374 . 0 0 "[ . 1 ]" 1
15 1 19 LYS QD 1 20 ARG HA 3.840 . 5.880 5.179 2.968 6.258 0.378 2 0 "[ . 1 ]" 1
16 1 19 LYS QD 1 20 ARG QD 4.275 . 6.750 4.655 2.986 6.828 0.078 4 0 "[ . 1 ]" 1
17 1 19 LYS QD 1 20 ARG HE 3.840 . 5.880 5.289 4.324 6.104 0.224 8 0 "[ . 1 ]" 1
18 1 20 ARG H 1 20 ARG QG 3.400 . 5.000 3.444 2.179 4.026 . 0 0 "[ . 1 ]" 1
19 1 20 ARG H 1 20 ARG QH2 3.800 . 5.800 5.173 3.898 6.464 0.664 9 1 "[ . +1 ]" 1
20 1 20 ARG H 1 23 CYS H 3.400 . 5.000 5.468 4.643 5.818 0.818 8 8 "[ *-*. +*** *]" 1
21 1 20 ARG QB 1 20 ARG QH1 4.270 . 6.740 3.699 3.180 4.410 . 0 0 "[ . 1 ]" 1
22 1 20 ARG QB 1 20 ARG QH2 4.270 . 6.740 4.590 3.635 5.566 . 0 0 "[ . 1 ]" 1
23 1 20 ARG QB 1 22 VAL HA 3.840 . 5.880 6.526 6.181 7.240 1.360 13 9 "[* **** **-+]" 1
24 1 20 ARG QB 1 42 TYR QD 5.040 . 8.280 4.270 3.487 6.448 . 0 0 "[ . 1 ]" 1
25 1 20 ARG QB 1 42 TYR QE 4.840 . 7.880 4.658 3.793 6.749 . 0 0 "[ . 1 ]" 1
26 1 20 ARG QD 1 22 VAL QG 4.620 . 7.440 6.366 5.696 7.264 . 0 0 "[ . 1 ]" 1
27 1 20 ARG QG 1 22 VAL QG 4.620 . 7.440 5.859 5.020 6.137 . 0 0 "[ . 1 ]" 1
28 1 20 ARG QG 1 23 CYS H 3.100 . 4.400 4.249 3.287 4.895 0.495 7 0 "[ . 1 ]" 1
29 1 20 ARG QG 1 26 ASN H 3.900 . 6.000 7.597 6.717 8.748 2.748 11 13 [**********+*-] 1
30 1 20 ARG QG 1 26 ASN QD 3.840 . 5.880 6.530 5.794 7.815 1.935 11 8 "[ -***** 1+* ]" 1
31 1 20 ARG QG 1 42 TYR QD 4.840 . 7.880 2.733 1.819 5.309 . 0 0 "[ . 1 ]" 1
32 1 20 ARG QG 1 42 TYR QE 3.600 . 5.400 3.828 2.112 6.164 0.764 7 1 "[ . + 1 ]" 1
33 1 20 ARG QH2 1 23 CYS QB 3.470 . 5.140 5.945 4.324 7.177 2.037 11 7 "[* - *** *+ ]" 1
34 1 21 CGU HA 1 22 VAL MG1 3.900 . 6.000 6.129 6.104 6.151 0.151 1 0 "[ . 1 ]" 1
35 1 21 CGU HA 1 22 VAL QG 3.550 . 5.300 4.639 4.513 4.763 . 0 0 "[ . 1 ]" 1
36 1 21 CGU HA 1 22 VAL MG2 3.900 . 6.000 4.803 4.649 4.962 . 0 0 "[ . 1 ]" 1
37 1 21 CGU HA 1 23 CYS H 3.400 . 5.000 4.642 4.394 4.846 . 0 0 "[ . 1 ]" 1
38 1 22 VAL H 1 23 CYS H 3.400 . 5.000 2.358 2.202 2.643 . 0 0 "[ . 1 ]" 1
39 1 22 VAL HA 1 22 VAL MG1 2.600 . 3.400 2.335 2.282 2.390 . 0 0 "[ . 1 ]" 1
40 1 22 VAL HA 1 22 VAL MG2 2.600 . 3.400 2.393 2.319 2.432 . 0 0 "[ . 1 ]" 1
41 1 22 VAL HA 1 25 LEU QB 3.040 . 4.280 3.349 2.872 3.812 . 0 0 "[ . 1 ]" 1
42 1 22 VAL HA 1 25 LEU QD 3.900 . 6.000 3.540 1.982 5.038 . 0 0 "[ . 1 ]" 1
43 1 22 VAL HA 1 25 LEU HG 3.400 . 5.000 4.563 3.764 5.459 0.459 12 0 "[ . 1 ]" 1
44 1 22 VAL HA 1 26 ASN H 3.400 . 5.000 4.891 4.547 5.333 0.333 5 0 "[ . 1 ]" 1
45 1 22 VAL HA 1 42 TYR QE 4.400 . 7.000 5.925 4.726 6.693 . 0 0 "[ . 1 ]" 1
46 1 22 VAL HA 1 46 TYR QE 4.400 . 7.000 5.675 4.708 7.678 0.678 1 1 "[+ . 1 ]" 1
47 1 22 VAL HB 1 23 CYS H 2.300 . 2.800 2.645 2.449 2.807 0.007 10 0 "[ . 1 ]" 1
48 1 22 VAL HB 1 23 CYS HA 3.400 . 5.000 4.143 4.086 4.177 . 0 0 "[ . 1 ]" 1
49 1 22 VAL HB 1 26 ASN H 3.400 . 5.000 5.838 5.501 6.251 1.251 5 13 [****+*******-] 1
50 1 22 VAL HB 1 26 ASN QB 3.840 . 5.880 6.493 5.898 7.031 1.151 5 8 "[ * *+ -**** ]" 1
51 1 22 VAL HB 1 26 ASN QD 3.400 . 5.000 5.064 3.333 6.099 1.099 11 6 "[ * *- **+ ]" 1
52 1 22 VAL HB 1 42 TYR QD 4.400 . 7.000 5.244 2.735 6.432 . 0 0 "[ . 1 ]" 1
53 1 22 VAL HB 1 42 TYR QE 3.600 . 5.400 3.683 2.008 4.752 . 0 0 "[ . 1 ]" 1
54 1 22 VAL QG 1 23 CYS QB 4.620 . 7.440 4.297 4.057 4.638 . 0 0 "[ . 1 ]" 1
55 1 22 VAL QG 1 26 ASN QD 4.180 . 6.560 3.649 1.960 4.486 . 0 0 "[ . 1 ]" 1
56 1 22 VAL QG 1 42 TYR QD 4.575 . 7.350 5.203 3.442 6.081 . 0 0 "[ . 1 ]" 1
57 1 22 VAL QG 1 42 TYR QE 3.850 . 5.900 3.970 2.135 4.911 . 0 0 "[ . 1 ]" 1
58 1 22 VAL QG 1 46 TYR QE 4.380 . 6.560 2.861 2.325 4.334 . 0 0 "[ . 1 ]" 1
59 1 22 VAL MG1 1 23 CYS H 3.400 . 5.000 3.590 3.381 3.728 . 0 0 "[ . 1 ]" 1
60 1 22 VAL MG1 1 26 ASN H 3.900 . 6.000 3.998 3.626 4.497 . 0 0 "[ . 1 ]" 1
61 1 22 VAL MG1 1 42 TYR QD 4.900 . 8.000 5.797 4.079 6.711 . 0 0 "[ . 1 ]" 1
62 1 22 VAL MG1 1 42 TYR QE 4.100 . 6.400 4.784 3.149 5.584 . 0 0 "[ . 1 ]" 1
63 1 22 VAL MG1 1 46 TYR QD 4.400 . 7.000 4.889 4.424 6.272 . 0 0 "[ . 1 ]" 1
64 1 22 VAL MG2 1 23 CYS H 3.400 . 5.000 3.755 3.652 3.804 . 0 0 "[ . 1 ]" 1
65 1 22 VAL MG2 1 26 ASN H 3.900 . 6.000 6.139 5.842 6.559 0.559 5 1 "[ + 1 ]" 1
66 1 22 VAL MG2 1 42 TYR QD 4.900 . 8.000 5.921 3.709 7.023 . 0 0 "[ . 1 ]" 1
67 1 22 VAL MG2 1 42 TYR QE 4.100 . 6.400 4.289 2.172 5.473 . 0 0 "[ . 1 ]" 1
68 1 22 VAL MG2 1 46 TYR QD 4.400 . 7.000 5.035 4.005 6.480 . 0 0 "[ . 1 ]" 1
69 1 23 CYS CB 1 29 CYS SG 2.450 . 3.100 3.028 3.015 3.038 . 0 0 "[ . 1 ]" 1
70 1 23 CYS H 1 23 CYS QB 2.630 . 3.460 2.286 2.233 2.560 . 0 0 "[ . 1 ]" 1
71 1 23 CYS QB 1 42 TYR QD 3.600 . 5.030 2.452 1.620 4.287 0.180 1 0 "[ . 1 ]" 1
72 1 23 CYS QB 1 42 TYR QE 4.840 . 7.880 3.055 1.902 5.645 . 0 0 "[ . 1 ]" 1
73 1 23 CYS QB 1 45 PHE QD 3.940 . 6.080 5.678 4.904 6.824 0.744 7 1 "[ . + 1 ]" 1
74 1 23 CYS QB 1 45 PHE QE 3.600 . 5.030 4.233 3.203 6.724 1.694 13 1 "[ . 1 +]" 1
75 1 23 CYS QB 1 46 TYR QE 4.840 . 5.880 4.351 3.281 5.946 0.066 1 0 "[ . 1 ]" 1
76 1 23 CYS SG 1 29 CYS CB 2.450 . 3.100 3.034 3.024 3.045 . 0 0 "[ . 1 ]" 1
77 1 23 CYS SG 1 29 CYS SG 1.950 . 2.100 2.027 2.025 2.030 . 0 0 "[ . 1 ]" 1
78 1 24 CGU HA 1 27 PRO QD 3.100 . 4.400 5.964 4.638 6.822 2.422 1 11 "[+** .******-*]" 1
79 1 24 CGU HA 1 30 ASP H 3.400 . 5.000 5.129 4.763 6.087 1.087 13 2 "[ -. 1 +]" 1
80 1 24 CGU HA 1 30 ASP QB 3.400 . 5.000 3.387 2.260 4.585 . 0 0 "[ . 1 ]" 1
81 1 24 CGU HB2 1 25 LEU H 3.400 . 5.000 3.272 2.886 3.887 . 0 0 "[ . 1 ]" 1
82 1 25 LEU H 1 25 LEU QB 2.625 . 3.450 2.291 2.225 2.383 . 0 0 "[ . 1 ]" 1
83 1 25 LEU H 1 25 LEU QD 4.185 . 6.570 2.852 1.909 3.630 . 0 0 "[ . 1 ]" 1
84 1 25 LEU H 1 25 LEU HG 3.400 . 5.000 4.282 3.871 4.609 . 0 0 "[ . 1 ]" 1
85 1 25 LEU HA 1 25 LEU QD 2.800 . 3.800 2.064 2.015 2.099 . 0 0 "[ . 1 ]" 1
86 1 25 LEU HA 1 26 ASN H 2.600 . 3.400 3.564 3.510 3.587 0.187 3 0 "[ . 1 ]" 1
87 1 25 LEU QB 1 25 LEU QD 2.305 . 2.810 1.999 1.987 2.012 . 0 0 "[ . 1 ]" 1
88 1 25 LEU QB 1 26 ASN H 3.040 . 4.280 2.442 2.202 2.725 . 0 0 "[ . 1 ]" 1
89 1 25 LEU QB 1 26 ASN HA 3.840 . 5.880 4.147 3.877 4.342 . 0 0 "[ . 1 ]" 1
90 1 25 LEU QD 1 26 ASN H 4.185 . 6.570 3.163 2.604 3.726 . 0 0 "[ . 1 ]" 1
91 1 25 LEU QD 1 26 ASN QB 4.625 . 7.450 3.766 2.674 5.047 . 0 0 "[ . 1 ]" 1
92 1 25 LEU QD 1 27 PRO HG2 4.275 . 6.750 6.103 5.246 7.221 0.471 1 0 "[ . 1 ]" 1
93 1 25 LEU QD 1 27 PRO QG 3.730 . 5.660 5.116 4.427 5.952 0.292 7 0 "[ . 1 ]" 1
94 1 25 LEU QD 1 27 PRO HG3 4.275 . 6.750 5.498 4.770 6.360 . 0 0 "[ . 1 ]" 1
95 1 26 ASN H 1 26 ASN HB2 2.600 . 3.400 3.669 3.623 3.736 0.336 4 0 "[ . 1 ]" 1
96 1 26 ASN H 1 26 ASN HB3 2.600 . 3.400 2.916 2.756 3.156 . 0 0 "[ . 1 ]" 1
97 1 26 ASN H 1 26 ASN QD 2.800 . 3.800 3.630 2.630 3.999 0.199 13 0 "[ . 1 ]" 1
98 1 26 ASN H 1 27 PRO HA 3.400 . 5.000 5.223 4.736 5.503 0.503 1 1 "[+ . 1 ]" 1
99 1 26 ASN H 1 27 PRO QD 3.840 . 5.880 3.954 3.379 4.223 . 0 0 "[ . 1 ]" 1
100 1 26 ASN H 1 30 ASP H 3.650 . 5.500 5.824 4.964 7.370 1.870 4 4 "[ +*- 1 * ]" 1
101 1 26 ASN HA 1 27 PRO QB 3.795 . 5.790 4.610 4.546 4.723 . 0 0 "[ . 1 ]" 1
102 1 26 ASN HA 1 27 PRO HD2 2.600 . 3.400 2.322 1.835 2.601 . 0 0 "[ . 1 ]" 1
103 1 26 ASN HA 1 27 PRO QD 2.395 . 2.990 1.924 1.804 2.120 . 0 0 "[ . 1 ]" 1
104 1 26 ASN HA 1 27 PRO HD3 2.600 . 3.400 2.180 1.840 2.846 . 0 0 "[ . 1 ]" 1
105 1 26 ASN QB 1 27 PRO QD 4.275 . 6.750 3.262 2.977 3.646 . 0 0 "[ . 1 ]" 1
106 1 26 ASN QB 1 27 PRO QG 4.275 . 6.750 4.880 4.318 5.291 . 0 0 "[ . 1 ]" 1
107 1 26 ASN QB 1 42 TYR QE 4.900 . 8.000 7.823 6.783 9.414 1.414 2 2 "[ + . - 1 ]" 1
108 1 26 ASN QB 1 46 TYR QE 4.900 . 8.000 5.403 4.066 6.694 . 0 0 "[ . 1 ]" 1
109 1 26 ASN QD 1 27 PRO QD 3.840 . 5.880 4.883 4.602 5.203 . 0 0 "[ . 1 ]" 1
110 1 27 PRO HA 1 30 ASP H 3.400 . 5.000 3.445 3.019 4.245 . 0 0 "[ . 1 ]" 1
111 1 27 PRO QB 1 28 ASP QB 4.275 . 6.750 4.885 4.528 5.302 . 0 0 "[ . 1 ]" 1
112 1 27 PRO QB 1 30 ASP H 3.400 . 5.000 4.906 4.460 5.841 0.841 6 1 "[ .+ 1 ]" 1
113 1 27 PRO QD 1 30 ASP QB 3.900 . 6.000 5.010 4.275 6.557 0.557 6 1 "[ .+ 1 ]" 1
114 1 29 CYS H 1 30 ASP H 2.600 . 3.400 2.392 2.123 2.584 . 0 0 "[ . 1 ]" 1
115 1 29 CYS HA 1 41 ALA MB 3.100 . 4.400 2.630 1.908 4.316 . 0 0 "[ . 1 ]" 1
116 1 29 CYS HA 1 46 TYR QE 4.400 . 7.000 7.156 4.823 9.194 2.194 1 4 "[+- . * 1* ]" 1
117 1 29 CYS QB 1 30 ASP H 3.400 . 5.000 3.436 2.738 3.759 . 0 0 "[ . 1 ]" 1
118 1 29 CYS QB 1 41 ALA MB 3.300 . 4.800 2.850 1.827 4.312 . 0 0 "[ . 1 ]" 1
119 1 30 ASP H 1 30 ASP QB 2.600 . 3.400 2.327 2.211 2.651 . 0 0 "[ . 1 ]" 1
120 1 30 ASP H 1 31 GLU H 3.400 . 5.000 2.661 2.408 2.827 . 0 0 "[ . 1 ]" 1
121 1 30 ASP H 1 31 GLU QB 3.840 . 5.880 4.418 4.135 4.717 . 0 0 "[ . 1 ]" 1
122 1 30 ASP HA 1 31 GLU H 2.600 . 3.400 3.512 3.414 3.563 0.163 3 0 "[ . 1 ]" 1
123 1 30 ASP HA 1 33 ALA H 3.400 . 5.000 4.141 3.417 6.124 1.124 9 2 "[ . -+1 ]" 1
124 1 30 ASP QB 1 31 GLU H 2.600 . 3.400 2.765 2.410 3.465 0.065 6 0 "[ . 1 ]" 1
125 1 31 GLU H 1 31 GLU HA 2.300 . 2.800 2.810 2.726 2.921 0.121 9 0 "[ . 1 ]" 1
126 1 31 GLU H 1 31 GLU HB2 2.300 . 2.800 2.525 2.422 2.706 . 0 0 "[ . 1 ]" 1
127 1 31 GLU H 1 31 GLU HB3 2.300 . 2.800 2.536 2.470 2.604 . 0 0 "[ . 1 ]" 1
128 1 31 GLU H 1 32 LEU H 2.600 . 3.400 2.823 2.589 3.434 0.034 8 0 "[ . 1 ]" 1
129 1 31 GLU H 1 32 LEU QD 4.185 . 6.570 5.341 3.694 5.675 . 0 0 "[ . 1 ]" 1
130 1 31 GLU HA 1 31 GLU HB2 2.300 . 2.800 2.462 2.405 2.506 . 0 0 "[ . 1 ]" 1
131 1 31 GLU HA 1 31 GLU HB3 2.300 . 2.800 3.022 3.016 3.025 0.225 9 0 "[ . 1 ]" 1
132 1 32 LEU H 1 32 LEU QB 2.755 . 3.710 2.240 2.213 2.316 . 0 0 "[ . 1 ]" 1
133 1 32 LEU H 1 32 LEU QD 4.185 . 6.570 3.528 1.993 3.763 . 0 0 "[ . 1 ]" 1
134 1 32 LEU H 1 32 LEU HG 3.400 . 5.000 4.449 3.704 4.531 . 0 0 "[ . 1 ]" 1
135 1 32 LEU H 1 33 ALA H 3.400 . 5.000 2.731 2.324 2.942 . 0 0 "[ . 1 ]" 1
136 1 32 LEU QB 1 36 ILE MD 3.300 . 4.800 4.157 3.771 4.589 . 0 0 "[ . 1 ]" 1
137 1 32 LEU QB 1 38 PHE QD 3.840 . 5.880 5.509 4.700 5.947 0.067 2 0 "[ . 1 ]" 1
138 1 32 LEU QB 1 38 PHE QE 4.040 . 6.280 7.153 5.646 7.543 1.263 13 12 [*********1*-+] 1
139 1 32 LEU HB2 1 33 ALA H 3.400 . 5.000 3.784 2.592 4.032 . 0 0 "[ . 1 ]" 1
140 1 32 LEU HB3 1 33 ALA H 3.400 . 5.000 2.725 2.180 3.304 . 0 0 "[ . 1 ]" 1
141 1 32 LEU HB3 1 35 HIS HD2 3.400 . 5.000 5.383 5.190 5.597 0.597 6 2 "[ .+- 1 ]" 1
142 1 32 LEU QD 1 33 ALA H 4.185 . 6.570 3.968 3.553 4.193 . 0 0 "[ . 1 ]" 1
143 1 32 LEU QD 1 33 ALA HA 4.185 . 6.570 4.435 4.120 5.132 . 0 0 "[ . 1 ]" 1
144 1 32 LEU QD 1 38 PHE QD 4.185 . 6.570 3.573 3.052 3.851 . 0 0 "[ . 1 ]" 1
145 1 32 LEU QD 1 38 PHE QE 4.085 . 6.370 5.031 4.464 5.364 . 0 0 "[ . 1 ]" 1
146 1 32 LEU HG 1 36 ILE HA 3.400 . 5.000 5.594 5.176 6.607 1.607 2 5 "[ + *** 1 -]" 1
147 1 32 LEU HG 1 36 ILE MD 2.800 . 3.800 2.738 2.015 3.278 . 0 0 "[ . 1 ]" 1
148 1 32 LEU HG 1 38 PHE QE 3.600 . 5.400 5.853 4.692 6.059 0.659 7 9 "[ ** **+*-1* *]" 1
149 1 33 ALA H 1 34 ASP H 3.400 . 5.000 2.781 2.604 3.332 . 0 0 "[ . 1 ]" 1
150 1 33 ALA MB 1 35 HIS H 3.900 . 6.000 4.878 4.640 5.488 . 0 0 "[ . 1 ]" 1
151 1 34 ASP H 1 35 HIS H 3.400 . 5.000 2.824 2.167 3.035 . 0 0 "[ . 1 ]" 1
152 1 34 ASP HA 1 35 HIS HD2 3.400 . 5.000 5.421 4.775 5.569 0.569 5 6 "[* **+ 1*- ]" 1
153 1 34 ASP QB 1 36 ILE MD 3.840 . 5.880 6.245 5.618 6.615 0.735 1 3 "[+* . 1 -]" 1
154 1 34 ASP QB 1 36 ILE QG 3.600 . 5.400 5.222 4.619 5.600 0.200 1 0 "[ . 1 ]" 1
155 1 35 HIS H 1 35 HIS QB 2.760 . 3.720 2.965 2.679 3.305 . 0 0 "[ . 1 ]" 1
156 1 35 HIS H 1 35 HIS HD2 2.600 . 3.400 2.012 1.860 2.312 . 0 0 "[ . 1 ]" 1
157 1 35 HIS HA 1 35 HIS HD2 3.400 . 5.000 3.982 3.966 3.991 . 0 0 "[ . 1 ]" 1
158 1 35 HIS QB 1 35 HIS HD2 2.705 . 3.610 3.309 3.303 3.311 . 0 0 "[ . 1 ]" 1
159 1 35 HIS QB 1 36 ILE QG 3.600 . 5.400 4.386 4.203 4.540 . 0 0 "[ . 1 ]" 1
160 1 35 HIS QB 1 36 ILE MG 3.840 . 5.880 3.173 3.064 3.320 . 0 0 "[ . 1 ]" 1
161 1 35 HIS HD2 1 36 ILE QG 3.040 . 4.280 1.960 1.824 2.515 . 0 0 "[ . 1 ]" 1
162 1 35 HIS HD2 1 36 ILE MG 3.900 . 6.000 2.966 2.573 3.508 . 0 0 "[ . 1 ]" 1
163 1 35 HIS HE1 1 36 ILE MD 3.400 . 5.000 4.080 3.830 4.441 . 0 0 "[ . 1 ]" 1
164 1 35 HIS HE1 1 36 ILE MG 3.900 . 6.000 4.322 3.940 4.578 . 0 0 "[ . 1 ]" 1
165 1 36 ILE H 1 36 ILE MD 3.400 . 5.000 4.029 3.692 4.100 . 0 0 "[ . 1 ]" 1
166 1 36 ILE H 1 36 ILE QG 3.840 . 5.880 2.354 1.975 2.433 . 0 0 "[ . 1 ]" 1
167 1 36 ILE H 1 37 GLY H 3.400 . 5.000 2.634 2.021 4.389 . 0 0 "[ . 1 ]" 1
168 1 36 ILE H 1 37 GLY QA 3.840 . 5.880 3.932 3.758 4.554 . 0 0 "[ . 1 ]" 1
169 1 36 ILE HA 1 36 ILE QG 2.650 . 3.500 3.330 3.322 3.335 . 0 0 "[ . 1 ]" 1
170 1 36 ILE HA 1 38 PHE QE 2.600 . 3.400 3.006 2.393 4.351 0.951 7 2 "[ - . + 1 ]" 1
171 1 36 ILE HB 1 36 ILE MD 2.600 . 3.400 2.396 2.316 2.452 . 0 0 "[ . 1 ]" 1
172 1 36 ILE HB 1 37 GLY QA 3.400 . 5.000 4.559 4.259 4.800 . 0 0 "[ . 1 ]" 1
173 1 36 ILE MD 1 36 ILE MG 3.300 . 4.800 2.008 1.858 2.139 . 0 0 "[ . 1 ]" 1
174 1 36 ILE MD 1 37 GLY QA 3.840 . 5.880 4.716 4.485 5.394 . 0 0 "[ . 1 ]" 1
175 1 36 ILE MD 1 38 PHE QE 3.900 . 6.000 3.733 2.579 4.435 . 0 0 "[ . 1 ]" 1
176 1 36 ILE MD 1 40 GLU H 3.900 . 6.000 4.708 4.073 6.672 0.672 10 1 "[ . + ]" 1
177 1 36 ILE MD 1 40 GLU QG 3.840 . 5.880 3.199 2.301 5.570 . 0 0 "[ . 1 ]" 1
178 1 36 ILE QG 1 38 PHE QB 4.275 . 5.810 3.452 2.795 4.972 . 0 0 "[ . 1 ]" 1
179 1 36 ILE QG 1 38 PHE QE 4.900 . 8.000 3.900 3.589 4.191 . 0 0 "[ . 1 ]" 1
180 1 36 ILE QG 1 39 GLN H 3.840 . 5.880 4.783 3.835 6.032 0.152 3 0 "[ . 1 ]" 1
181 1 36 ILE QG 1 40 GLU HG2 4.275 . 6.750 4.601 3.746 6.539 . 0 0 "[ . 1 ]" 1
182 1 36 ILE QG 1 40 GLU QG 3.805 . 5.810 4.351 3.583 6.069 0.259 10 0 "[ . 1 ]" 1
183 1 36 ILE QG 1 40 GLU HG3 4.275 . 6.750 5.393 4.562 7.195 0.445 10 0 "[ . 1 ]" 1
184 1 36 ILE QG 1 41 ALA MB 3.300 . 4.800 5.024 3.939 6.040 1.240 6 3 "[ - *+ 1 ]" 1
185 1 36 ILE MG 1 38 PHE QE 4.400 . 7.000 3.166 2.524 3.520 . 0 0 "[ . 1 ]" 1
186 1 36 ILE MG 1 40 GLU QG 3.840 . 5.880 5.606 4.726 6.751 0.871 2 2 "[ + . - ]" 1
187 1 37 GLY QA 1 38 PHE QE 3.740 . 5.680 4.742 4.481 5.337 . 0 0 "[ . 1 ]" 1
188 1 38 PHE H 1 38 PHE HA 2.300 . 2.800 2.943 2.916 2.949 0.149 4 0 "[ . 1 ]" 1
189 1 38 PHE H 1 38 PHE QB 2.800 . 3.220 2.518 2.439 2.692 . 0 0 "[ . 1 ]" 1
190 1 38 PHE H 1 38 PHE QD 2.300 . 2.800 2.723 2.488 3.556 0.756 7 1 "[ . + 1 ]" 1
191 1 38 PHE H 1 39 GLN H 2.600 . 3.400 2.766 2.002 4.426 1.026 3 2 "[ + . - 1 ]" 1
192 1 38 PHE HA 1 38 PHE QD 2.600 . 3.400 2.949 2.187 3.144 . 0 0 "[ . 1 ]" 1
193 1 38 PHE HA 1 39 GLN H 2.600 . 3.400 3.289 2.563 3.571 0.171 1 0 "[ . 1 ]" 1
194 1 38 PHE QB 1 38 PHE QD 2.300 . 2.800 2.139 2.126 2.178 . 0 0 "[ . 1 ]" 1
195 1 38 PHE QD 1 40 GLU HG2 4.900 . 8.000 4.196 3.128 5.029 . 0 0 "[ . 1 ]" 1
196 1 38 PHE QE 1 41 ALA MB 4.900 . 8.000 7.922 5.771 8.612 0.612 11 1 "[ . 1+ ]" 1
197 1 39 GLN H 1 39 GLN QE 3.835 . 5.870 4.826 2.894 6.310 0.440 9 0 "[ . 1 ]" 1
198 1 39 GLN H 1 40 GLU H 3.400 . 5.000 2.489 1.900 2.923 . 0 0 "[ . 1 ]" 1
199 1 39 GLN H 1 41 ALA MB 3.400 . 5.000 5.025 4.225 6.030 1.030 7 2 "[ - . + 1 ]" 1
200 1 39 GLN HA 1 39 GLN QG 2.785 . 3.770 2.872 2.415 3.441 . 0 0 "[ . 1 ]" 1
201 1 39 GLN QG 1 40 GLU H 3.840 . 5.880 4.082 2.297 4.947 . 0 0 "[ . 1 ]" 1
202 1 39 GLN QG 1 40 GLU HA 3.840 . 5.880 4.885 3.215 6.020 0.140 5 0 "[ . 1 ]" 1
203 1 39 GLN QG 1 41 ALA MB 4.400 . 7.000 5.989 5.349 6.564 . 0 0 "[ . 1 ]" 1
204 1 40 GLU H 1 40 GLU QB 2.630 . 3.460 2.766 2.453 3.188 . 0 0 "[ . 1 ]" 1
205 1 40 GLU H 1 40 GLU QG 3.040 . 4.280 2.076 1.927 2.367 . 0 0 "[ . 1 ]" 1
206 1 40 GLU H 1 41 ALA H 3.400 . 5.000 2.391 2.029 3.126 . 0 0 "[ . 1 ]" 1
207 1 40 GLU H 1 41 ALA MB 3.400 . 5.000 3.992 3.443 4.745 . 0 0 "[ . 1 ]" 1
208 1 40 GLU HA 1 40 GLU QG 2.655 . 3.510 3.345 3.340 3.350 . 0 0 "[ . 1 ]" 1
209 1 40 GLU QB 1 42 TYR QD 4.840 . 7.880 7.170 6.689 7.595 . 0 0 "[ . 1 ]" 1
210 1 40 GLU QG 1 41 ALA H 3.840 . 5.880 2.521 1.935 3.897 . 0 0 "[ . 1 ]" 1
211 1 40 GLU QG 1 41 ALA MB 3.840 . 5.880 3.350 2.923 4.378 . 0 0 "[ . 1 ]" 1
212 1 40 GLU QG 1 42 TYR QB 4.275 . 6.750 5.832 5.398 6.610 . 0 0 "[ . 1 ]" 1
213 1 41 ALA H 1 41 ALA MB 2.600 . 3.400 2.205 2.132 2.255 . 0 0 "[ . 1 ]" 1
214 1 41 ALA H 1 42 TYR H 3.400 . 5.000 2.718 2.437 2.961 . 0 0 "[ . 1 ]" 1
215 1 41 ALA HA 1 43 ARG QG 3.040 . 4.280 5.081 3.870 6.042 1.762 8 9 "[* ****+*1 *-]" 1
216 1 41 ALA MB 1 42 TYR QD 4.900 . 8.000 5.377 5.123 5.593 . 0 0 "[ . 1 ]" 1
217 1 41 ALA MB 1 45 PHE QD 3.600 . 5.400 4.081 3.500 4.858 . 0 0 "[ . 1 ]" 1
218 1 42 TYR H 1 42 TYR QB 2.750 . 3.700 2.238 2.221 2.256 . 0 0 "[ . 1 ]" 1
219 1 42 TYR H 1 43 ARG H 3.400 . 5.000 2.902 2.623 3.217 . 0 0 "[ . 1 ]" 1
220 1 42 TYR H 1 43 ARG QB 3.840 . 5.880 4.999 4.701 5.468 . 0 0 "[ . 1 ]" 1
221 1 42 TYR H 1 44 ARG QG 3.840 . 5.880 4.797 4.382 5.370 . 0 0 "[ . 1 ]" 1
222 1 42 TYR H 1 45 PHE QD 4.400 . 7.000 5.241 4.700 5.780 . 0 0 "[ . 1 ]" 1
223 1 42 TYR H 1 49 VAL QG 4.180 . 6.560 5.319 4.254 6.723 0.163 9 0 "[ . 1 ]" 1
224 1 42 TYR HA 1 42 TYR QD 2.600 . 3.400 3.208 3.176 3.250 . 0 0 "[ . 1 ]" 1
225 1 42 TYR HA 1 42 TYR QE 3.400 . 5.000 4.817 4.740 4.906 . 0 0 "[ . 1 ]" 1
226 1 42 TYR HA 1 46 TYR QD 3.300 . 4.800 3.449 2.301 4.500 . 0 0 "[ . 1 ]" 1
227 1 42 TYR HA 1 46 TYR QE 3.600 . 5.400 4.388 3.194 5.777 0.377 1 0 "[ . 1 ]" 1
228 1 42 TYR QB 1 42 TYR QD 2.500 . 3.200 2.138 2.132 2.141 . 0 0 "[ . 1 ]" 1
229 1 42 TYR QB 1 45 PHE QD 4.240 . 6.680 5.295 5.123 5.672 . 0 0 "[ . 1 ]" 1
230 1 42 TYR QB 1 46 TYR H 3.840 . 5.880 5.854 4.865 6.301 0.421 8 0 "[ . 1 ]" 1
231 1 42 TYR QB 1 46 TYR QD 4.840 . 7.880 4.687 3.868 5.301 . 0 0 "[ . 1 ]" 1
232 1 42 TYR QB 1 46 TYR QE 4.840 . 7.880 5.339 4.116 6.309 . 0 0 "[ . 1 ]" 1
233 1 42 TYR QD 1 43 ARG H . . 3.400 3.132 2.712 3.709 0.309 13 0 "[ . 1 ]" 1
234 1 42 TYR QD 1 45 PHE QE 5.400 . 9.000 4.577 3.941 7.397 . 0 0 "[ . 1 ]" 1
235 1 42 TYR QD 1 46 TYR H 3.400 . 5.000 4.648 4.092 5.010 0.010 8 0 "[ . 1 ]" 1
236 1 42 TYR QD 1 46 TYR HA 4.400 . 7.000 5.497 5.284 5.625 . 0 0 "[ . 1 ]" 1
237 1 42 TYR QD 1 46 TYR QB 3.740 . 5.680 2.620 2.340 2.878 . 0 0 "[ . 1 ]" 1
238 1 42 TYR QD 1 46 TYR QE 4.300 . 6.800 4.407 3.354 5.088 . 0 0 "[ . 1 ]" 1
239 1 42 TYR QD 1 47 GLY HA2 4.400 . 7.000 5.720 4.993 6.567 . 0 0 "[ . 1 ]" 1
240 1 42 TYR QD 1 47 GLY QA 3.995 . 6.190 5.234 4.671 5.913 . 0 0 "[ . 1 ]" 1
241 1 42 TYR QD 1 47 GLY HA3 4.400 . 7.000 6.119 5.577 6.952 . 0 0 "[ . 1 ]" 1
242 1 42 TYR QD 1 48 PRO QD 3.840 . 5.880 5.542 4.366 7.060 1.180 8 3 "[ * . + - ]" 1
243 1 42 TYR QD 1 49 VAL HA 4.400 . 7.000 4.840 3.085 6.223 . 0 0 "[ . 1 ]" 1
244 1 42 TYR QD 1 49 VAL HB 4.400 . 6.960 4.688 2.053 5.647 . 0 0 "[ . 1 ]" 1
245 1 42 TYR QE 1 43 ARG H 4.400 . 7.000 5.406 5.019 5.922 . 0 0 "[ . 1 ]" 1
246 1 42 TYR QE 1 45 PHE H 4.400 . 7.000 6.343 5.986 6.782 . 0 0 "[ . 1 ]" 1
247 1 42 TYR QE 1 45 PHE QD 5.400 . 9.000 6.022 5.457 7.091 . 0 0 "[ . 1 ]" 1
248 1 42 TYR QE 1 46 TYR H 4.400 . 5.000 5.289 4.866 5.652 0.652 8 3 "[ *. + 1- ]" 1
249 1 42 TYR QE 1 46 TYR QB 4.840 . 7.880 2.340 2.113 2.570 . 0 0 "[ . 1 ]" 1
250 1 42 TYR QE 1 46 TYR HD1 3.600 . 5.400 4.351 3.903 4.714 . 0 0 "[ . 1 ]" 1
251 1 42 TYR QE 1 46 TYR QE 3.600 . 5.400 3.686 3.346 3.848 . 0 0 "[ . 1 ]" 1
252 1 42 TYR QE 1 47 GLY H 4.400 . 5.000 3.978 3.144 4.820 . 0 0 "[ . 1 ]" 1
253 1 42 TYR QE 1 47 GLY HA2 4.400 . 7.000 5.992 5.027 7.104 0.104 11 0 "[ . 1 ]" 1
254 1 42 TYR QE 1 47 GLY QA 3.995 . 6.190 5.197 4.408 6.112 . 0 0 "[ . 1 ]" 1
255 1 42 TYR QE 1 47 GLY HA3 4.400 . 7.000 5.738 4.814 6.940 . 0 0 "[ . 1 ]" 1
256 1 42 TYR QE 1 49 VAL HA 4.400 . 7.000 4.664 2.274 6.099 . 0 0 "[ . 1 ]" 1
257 1 42 TYR QE 1 49 VAL HB 4.400 . 7.000 5.063 2.935 6.329 . 0 0 "[ . 1 ]" 1
258 1 42 TYR QE 1 49 VAL QG 5.180 . 8.560 3.363 2.083 5.058 . 0 0 "[ . 1 ]" 1
259 1 43 ARG H 1 43 ARG QB 2.760 . 3.720 2.505 2.456 2.563 . 0 0 "[ . 1 ]" 1
260 1 43 ARG H 1 43 ARG QG 3.040 . 4.280 2.087 2.007 2.161 . 0 0 "[ . 1 ]" 1
261 1 43 ARG H 1 44 ARG H 2.600 . 3.400 2.732 2.612 2.923 . 0 0 "[ . 1 ]" 1
262 1 43 ARG H 1 44 ARG QD 3.840 . 5.880 5.591 5.171 5.977 0.097 2 0 "[ . 1 ]" 1
263 1 43 ARG H 1 44 ARG QG 3.840 . 5.880 4.055 3.860 4.424 . 0 0 "[ . 1 ]" 1
264 1 43 ARG H 1 45 PHE QE 2.600 . 3.400 5.165 4.753 6.289 2.889 13 13 [***********-+] 1
265 1 43 ARG HA 1 43 ARG QD 3.840 . 5.880 4.086 2.054 4.508 . 0 0 "[ . 1 ]" 1
266 1 43 ARG HA 1 43 ARG QG 2.785 . 3.770 2.773 2.441 3.349 . 0 0 "[ . 1 ]" 1
267 1 43 ARG HA 1 44 ARG H 2.600 . 3.400 3.511 3.457 3.575 0.175 13 0 "[ . 1 ]" 1
268 1 43 ARG QB 1 43 ARG QD 2.735 . 3.670 2.280 2.118 2.348 . 0 0 "[ . 1 ]" 1
269 1 43 ARG QB 1 44 ARG HA 3.840 . 5.880 4.029 3.834 4.464 . 0 0 "[ . 1 ]" 1
270 1 43 ARG QB 1 44 ARG QG 4.275 . 6.750 3.763 3.235 4.565 . 0 0 "[ . 1 ]" 1
271 1 43 ARG QB 1 45 PHE QD 3.840 . 5.880 6.016 5.150 6.688 0.808 3 2 "[ + . - ]" 1
272 1 43 ARG QB 1 45 PHE QE 4.100 . 6.400 6.405 6.130 6.824 0.424 3 0 "[ . 1 ]" 1
273 1 43 ARG HB2 1 44 ARG H 2.600 . 3.400 3.087 2.211 4.049 0.649 11 1 "[ . 1+ ]" 1
274 1 43 ARG HB3 1 44 ARG H 2.600 . 3.400 3.874 3.377 4.191 0.791 11 6 "[*** . - *+ ]" 1
275 1 44 ARG H 1 44 ARG HB2 2.600 . 3.400 2.647 2.430 3.618 0.218 13 0 "[ . 1 ]" 1
276 1 44 ARG H 1 44 ARG HB3 2.600 . 3.400 3.522 2.681 3.598 0.198 8 0 "[ . 1 ]" 1
277 1 44 ARG H 1 44 ARG QD 3.840 . 5.880 3.720 3.053 4.120 . 0 0 "[ . 1 ]" 1
278 1 44 ARG H 1 44 ARG QG 3.840 . 5.880 2.060 1.935 2.329 . 0 0 "[ . 1 ]" 1
279 1 44 ARG H 1 45 PHE H 2.600 . 3.400 2.796 2.514 2.915 . 0 0 "[ . 1 ]" 1
280 1 44 ARG H 1 46 TYR H 3.400 . 5.000 4.102 3.981 4.233 . 0 0 "[ . 1 ]" 1
281 1 44 ARG HA 1 44 ARG QD 3.840 . 5.880 3.904 2.027 4.515 . 0 0 "[ . 1 ]" 1
282 1 44 ARG HA 1 45 PHE QB 3.840 . 5.880 5.264 5.082 5.417 . 0 0 "[ . 1 ]" 1
283 1 44 ARG HA 1 47 GLY H 3.400 . 5.000 5.261 4.846 5.691 0.691 2 3 "[-+ . *1 ]" 1
284 1 44 ARG QB 1 45 PHE QB 4.275 . 6.750 3.862 3.584 5.150 . 0 0 "[ . 1 ]" 1
285 1 44 ARG HB2 1 45 PHE H 3.400 . 5.000 2.797 2.573 3.831 . 0 0 "[ . 1 ]" 1
286 1 44 ARG HB2 1 45 PHE HA 3.400 . 5.000 4.583 4.457 4.729 . 0 0 "[ . 1 ]" 1
287 1 44 ARG HB3 1 45 PHE H 3.400 . 5.000 3.768 3.655 4.041 . 0 0 "[ . 1 ]" 1
288 1 44 ARG HB3 1 45 PHE HA 3.400 . 5.000 4.702 4.466 5.641 0.641 13 1 "[ . 1 +]" 1
289 1 44 ARG QD 1 45 PHE H 3.400 . 4.180 4.733 4.213 5.364 1.184 2 8 "[*+ -. ** *** ]" 1
290 1 44 ARG QD 1 45 PHE QE 4.040 . 6.280 4.230 2.406 5.694 . 0 0 "[ . 1 ]" 1
291 1 44 ARG QG 1 45 PHE H 3.840 . 5.880 3.942 2.252 4.272 . 0 0 "[ . 1 ]" 1
292 1 44 ARG QG 1 45 PHE HA 3.840 . 5.880 5.639 3.344 5.903 0.023 7 0 "[ . 1 ]" 1
293 1 44 ARG QG 1 45 PHE QD 5.040 . 8.280 4.026 1.863 4.400 . 0 0 "[ . 1 ]" 1
294 1 45 PHE H 1 45 PHE HB2 2.600 . 3.400 3.612 2.366 3.812 0.412 8 0 "[ . 1 ]" 1
295 1 45 PHE H 1 45 PHE QB 2.395 . 2.990 2.986 2.335 3.113 0.123 9 0 "[ . 1 ]" 1
296 1 45 PHE H 1 45 PHE HB3 2.600 . 3.400 3.261 3.112 3.586 0.186 13 0 "[ . 1 ]" 1
297 1 45 PHE H 1 46 TYR H 2.600 . 3.400 2.519 2.355 2.673 . 0 0 "[ . 1 ]" 1
298 1 45 PHE H 1 46 TYR QD 3.600 . 5.400 3.362 3.081 3.741 . 0 0 "[ . 1 ]" 1
299 1 45 PHE H 1 46 TYR QE 4.400 . 7.000 5.258 4.930 5.668 . 0 0 "[ . 1 ]" 1
300 1 45 PHE H 1 47 GLY H 3.400 . 5.000 4.455 4.271 4.711 . 0 0 "[ . 1 ]" 1
301 1 45 PHE HA 1 46 TYR QB 3.840 . 5.880 5.115 4.991 5.471 . 0 0 "[ . 1 ]" 1
302 1 45 PHE QB 1 46 TYR QB 4.275 . 6.750 4.939 4.087 5.125 . 0 0 "[ . 1 ]" 1
303 1 45 PHE QB 1 46 TYR HD1 3.040 . 4.280 3.368 2.107 3.840 . 0 0 "[ . 1 ]" 1
304 1 45 PHE QB 1 46 TYR QD 4.040 . 6.280 3.357 2.105 3.823 . 0 0 "[ . 1 ]" 1
305 1 45 PHE QB 1 46 TYR QE 3.415 . 5.030 3.897 2.649 4.547 . 0 0 "[ . 1 ]" 1
306 1 45 PHE HB2 1 46 TYR H 3.400 . 5.000 4.278 2.853 4.492 . 0 0 "[ . 1 ]" 1
307 1 45 PHE HB2 1 46 TYR QE 3.600 . 5.400 4.052 3.048 4.795 . 0 0 "[ . 1 ]" 1
308 1 45 PHE HB3 1 46 TYR H 3.400 . 5.000 4.567 3.640 4.693 . 0 0 "[ . 1 ]" 1
309 1 45 PHE HB3 1 46 TYR QE 3.600 . 5.400 5.160 2.910 5.646 0.246 8 0 "[ . 1 ]" 1
310 1 45 PHE QE 1 46 TYR H 4.400 . 7.000 5.677 5.305 6.435 . 0 0 "[ . 1 ]" 1
311 1 45 PHE QE 1 46 TYR QE 4.600 . 7.400 2.400 1.953 5.764 . 0 0 "[ . 1 ]" 1
312 1 46 TYR H 1 46 TYR HD1 2.600 . 3.400 3.238 2.301 3.462 0.062 8 0 "[ . 1 ]" 1
313 1 46 TYR H 1 46 TYR QE 3.400 . 5.000 5.429 4.582 5.618 0.618 8 7 "[** - + *** ]" 1
314 1 46 TYR H 1 47 GLY H 2.300 . 2.800 2.448 2.326 2.619 . 0 0 "[ . 1 ]" 1
315 1 46 TYR H 1 47 GLY HA2 3.400 . 5.000 4.078 3.986 4.314 . 0 0 "[ . 1 ]" 1
316 1 46 TYR H 1 47 GLY HA3 3.400 . 5.000 4.542 4.304 4.865 . 0 0 "[ . 1 ]" 1
317 1 46 TYR HA 1 46 TYR QE 3.700 . 5.600 4.596 4.520 4.746 . 0 0 "[ . 1 ]" 1
318 1 46 TYR QB 1 49 VAL HA 3.840 . 5.880 5.600 3.978 6.971 1.091 10 2 "[ - . + ]" 1
319 1 46 TYR HB2 1 47 GLY H 3.400 . 5.000 2.302 2.108 2.438 . 0 0 "[ . 1 ]" 1
320 1 46 TYR HB3 1 47 GLY H 3.400 . 5.000 2.829 2.602 3.110 . 0 0 "[ . 1 ]" 1
321 1 46 TYR QD 1 47 GLY QA 4.840 . 7.880 5.338 5.227 5.416 . 0 0 "[ . 1 ]" 1
322 1 46 TYR QD 1 49 VAL QG 5.180 . 8.560 5.270 3.732 6.853 . 0 0 "[ . 1 ]" 1
323 1 46 TYR HD1 1 47 GLY H 3.400 . 5.000 4.498 4.038 4.683 . 0 0 "[ . 1 ]" 1
324 1 46 TYR QE 1 49 VAL QG 5.180 . 8.560 6.490 4.988 8.012 . 0 0 "[ . 1 ]" 1
325 1 47 GLY H 1 47 GLY HA2 2.300 . 2.800 2.522 2.349 2.739 . 0 0 "[ . 1 ]" 1
326 1 47 GLY H 1 47 GLY HA3 2.300 . 2.800 2.933 2.861 2.955 0.155 5 0 "[ . 1 ]" 1
327 1 47 GLY H 1 48 PRO HD2 3.400 . 5.000 3.736 2.694 5.037 0.037 3 0 "[ . 1 ]" 1
328 1 47 GLY H 1 48 PRO HD3 3.400 . 5.000 4.330 3.635 4.992 . 0 0 "[ . 1 ]" 1
329 1 48 PRO HA 1 49 VAL H 2.300 . 2.800 2.238 2.148 2.439 . 0 0 "[ . 1 ]" 1
330 1 49 VAL H 1 49 VAL QG 2.860 . 3.920 2.311 1.996 2.932 . 0 0 "[ . 1 ]" 1
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