NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
383252 |
1jxc   |
5056 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1jxc
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 632
_Distance_constraint_stats_list.Viol_count 101
_Distance_constraint_stats_list.Viol_total 190.305
_Distance_constraint_stats_list.Viol_max 12.162
_Distance_constraint_stats_list.Viol_rms 1.2603
_Distance_constraint_stats_list.Viol_average_all_restraints 0.3011
_Distance_constraint_stats_list.Viol_average_violations_only 1.8842
_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 PRO 0.185 0.134 1 0 "[ ]"
1 3 GLU 0.000 0.000 . 0 "[ ]"
1 4 ILE 76.798 12.162 1 1 [+]
1 5 GLU 15.568 8.382 1 1 [+]
1 6 ALA 11.685 5.827 1 1 [+]
1 7 GLN 0.000 0.000 . 0 "[ ]"
1 8 GLY 4.523 4.523 1 1 [+]
1 9 ASN 1.914 1.914 1 1 [+]
1 10 GLU 3.549 1.456 1 1 [+]
1 11 CYS 0.000 0.000 . 0 "[ ]"
1 12 LEU 75.038 12.162 1 1 [+]
1 13 LYS 8.933 7.494 1 1 [+]
1 14 GLU 6.748 3.005 1 1 [+]
1 15 TYR 18.995 9.661 1 1 [+]
1 16 GLY 1.168 0.535 1 1 [+]
1 17 GLY 0.567 0.567 1 1 [+]
1 18 ASP 5.576 2.330 1 1 [+]
1 19 VAL 0.328 0.328 1 0 "[ ]"
1 20 GLY 0.454 0.361 1 0 "[ ]"
1 21 PHE 0.456 0.456 1 0 "[ ]"
1 22 GLY 0.000 0.000 . 0 "[ ]"
1 23 PHE 4.850 3.258 1 1 [+]
1 24 CYS 8.028 4.608 1 1 [+]
1 25 ALA 5.940 5.940 1 1 [+]
1 27 ARG 10.836 4.209 1 1 [+]
1 28 ILE 0.058 0.058 1 0 "[ ]"
1 29 PHE 9.138 3.262 1 1 [+]
1 30 PRO 3.573 1.322 1 1 [+]
1 31 THR 0.249 0.124 1 0 "[ ]"
1 32 ILE 9.953 4.209 1 1 [+]
1 33 CYS 7.895 3.262 1 1 [+]
1 34 TYR 0.124 0.124 1 0 "[ ]"
1 35 THR 0.262 0.262 1 0 "[ ]"
1 36 ARG 0.262 0.262 1 0 "[ ]"
1 37 CYS 0.006 0.003 1 0 "[ ]"
1 38 ARG 0.668 0.499 1 0 "[ ]"
1 39 GLU 0.472 0.300 1 0 "[ ]"
1 40 ASN 2.523 2.025 1 1 [+]
1 41 LYS 2.511 1.187 1 1 [+]
1 42 GLY 1.300 1.273 1 1 [+]
1 43 ALA 8.399 5.940 1 1 [+]
1 44 LYS 4.883 2.434 1 1 [+]
1 45 GLY 0.000 0.000 . 0 "[ ]"
1 46 GLY 0.737 0.370 1 0 "[ ]"
1 47 ARG 7.730 2.759 1 1 [+]
1 48 CYS 1.104 1.104 1 1 [+]
1 49 ARG 1.962 1.473 1 1 [+]
1 50 TRP 1.546 1.473 1 1 [+]
1 51 GLY 0.126 0.126 1 0 "[ ]"
1 52 GLN 5.660 3.258 1 1 [+]
1 53 GLY 0.236 0.126 1 0 "[ ]"
1 54 SER 0.000 0.000 . 0 "[ ]"
1 55 ASN 0.000 0.000 . 0 "[ ]"
1 56 VAL 0.073 0.073 1 0 "[ ]"
1 57 LYS 5.741 2.759 1 1 [+]
1 58 CYS 4.631 2.512 1 1 [+]
1 59 LEU 6.747 2.074 1 1 [+]
1 60 CYS 5.135 4.608 1 1 [+]
1 61 ASP 2.956 2.025 1 1 [+]
1 62 PHE 0.452 0.452 1 0 "[ ]"
1 63 CYS 18.351 8.634 1 1 [+]
1 64 GLY 1.344 1.311 1 1 [+]
1 65 ASP 0.000 0.000 . 0 "[ ]"
1 66 THR 0.000 0.000 . 0 "[ ]"
1 67 PRO 0.019 0.019 1 0 "[ ]"
1 68 GLN 1.099 1.099 1 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 2 PRO HB2 1 3 GLU QG . . 6.380 4.160 4.160 4.160 . 0 0 "[ ]" 1
2 1 2 PRO HB2 1 4 ILE HA . . 4.700 4.751 4.751 4.751 0.051 1 0 "[ ]" 1
3 1 2 PRO HB3 1 2 PRO HD3 . . 3.400 3.534 3.534 3.534 0.134 1 0 "[ ]" 1
4 1 3 GLU H 1 5 GLU H . . 5.100 4.531 4.531 4.531 . 0 0 "[ ]" 1
5 1 3 GLU HA 1 4 ILE H . . 4.090 2.272 2.272 2.272 . 0 0 "[ ]" 1
6 1 3 GLU HA 1 4 ILE HB . . 6.000 5.736 5.736 5.736 . 0 0 "[ ]" 1
7 1 4 ILE H 1 5 GLU H . . 5.300 3.701 3.701 3.701 . 0 0 "[ ]" 1
8 1 4 ILE HA 1 4 ILE QG . . 3.600 3.320 3.320 3.320 . 0 0 "[ ]" 1
9 1 4 ILE HA 1 5 GLU H . . 3.840 2.570 2.570 2.570 . 0 0 "[ ]" 1
10 1 4 ILE HA 1 6 ALA MB . . 6.330 4.732 4.732 4.732 . 0 0 "[ ]" 1
11 1 4 ILE MG 1 5 GLU H . . 6.330 4.345 4.345 4.345 . 0 0 "[ ]" 1
12 1 4 ILE MG 1 15 TYR H . . 6.330 15.991 15.991 15.991 9.661 1 1 [+] 1
13 1 4 ILE MG 1 15 TYR QB . . 6.330 14.537 14.537 14.537 8.207 1 1 [+] 1
14 1 4 ILE QG 1 12 LEU HG . . 5.300 17.462 17.462 17.462 12.162 1 1 [+] 1
15 1 4 ILE QG 1 13 LYS QB . . 5.300 12.794 12.794 12.794 7.494 1 1 [+] 1
16 1 4 ILE QG 1 63 CYS QB . . 6.700 15.334 15.334 15.334 8.634 1 1 [+] 1
17 1 4 ILE QG 1 6 ALA MB . . 3.230 4.924 4.924 4.924 1.694 1 1 [+] 1
18 1 4 ILE QG 1 12 LEU HA . . 5.300 15.527 15.527 15.527 10.227 1 1 [+] 1
19 1 4 ILE QG 1 12 LEU QB . . 5.300 13.877 13.877 13.877 8.577 1 1 [+] 1
20 1 4 ILE QG 1 12 LEU QD . . 6.330 12.861 12.861 12.861 6.531 1 1 [+] 1
21 1 4 ILE MD 1 12 LEU QD . . 7.360 10.919 10.919 10.919 3.559 1 1 [+] 1
22 1 5 GLU H 1 12 LEU QB . . 6.300 14.682 14.682 14.682 8.382 1 1 [+] 1
23 1 5 GLU HA 1 12 LEU QB . . 5.800 12.986 12.986 12.986 7.186 1 1 [+] 1
24 1 5 GLU HB2 1 6 ALA H . . 5.300 4.688 4.688 4.688 . 0 0 "[ ]" 1
25 1 6 ALA H 1 6 ALA HA . . 2.800 2.936 2.936 2.936 0.136 1 0 "[ ]" 1
26 1 6 ALA H 1 7 GLN QB . . 5.550 4.680 4.680 4.680 . 0 0 "[ ]" 1
27 1 6 ALA H 1 12 LEU QB . . 5.300 11.127 11.127 11.127 5.827 1 1 [+] 1
28 1 6 ALA HA 1 7 GLN H . . 3.700 2.201 2.201 2.201 . 0 0 "[ ]" 1
29 1 6 ALA MB 1 7 GLN H . . 4.350 3.189 3.189 3.189 . 0 0 "[ ]" 1
30 1 6 ALA MB 1 7 GLN QB . . 6.330 3.318 3.318 3.318 . 0 0 "[ ]" 1
31 1 6 ALA MB 1 12 LEU QB . . 6.330 8.102 8.102 8.102 1.772 1 1 [+] 1
32 1 6 ALA MB 1 12 LEU QD . . 7.360 8.177 8.177 8.177 0.817 1 1 [+] 1
33 1 6 ALA MB 1 13 LYS QB . . 6.630 8.069 8.069 8.069 1.439 1 1 [+] 1
34 1 6 ALA MB 1 59 LEU QD . . 7.660 7.224 7.224 7.224 . 0 0 "[ ]" 1
35 1 7 GLN H 1 7 GLN QB . . 3.630 2.970 2.970 2.970 . 0 0 "[ ]" 1
36 1 7 GLN H 1 7 GLN QG . . 4.800 4.338 4.338 4.338 . 0 0 "[ ]" 1
37 1 7 GLN HA 1 8 GLY H . . 3.700 2.203 2.203 2.203 . 0 0 "[ ]" 1
38 1 7 GLN HA 1 9 ASN H . . 3.890 3.519 3.519 3.519 . 0 0 "[ ]" 1
39 1 7 GLN HA 1 11 CYS H . . 5.600 5.273 5.273 5.273 . 0 0 "[ ]" 1
40 1 7 GLN QB 1 12 LEU QB . . 5.500 5.375 5.375 5.375 . 0 0 "[ ]" 1
41 1 7 GLN QG 1 10 GLU QB . . 6.380 1.916 1.916 1.916 . 0 0 "[ ]" 1
42 1 7 GLN QG 1 10 GLU QG . . 7.050 2.649 2.649 2.649 . 0 0 "[ ]" 1
43 1 7 GLN HE22 1 8 GLY QA . . 5.300 4.007 4.007 4.007 . 0 0 "[ ]" 1
44 1 8 GLY H 1 8 GLY QA . . 2.800 2.284 2.284 2.284 . 0 0 "[ ]" 1
45 1 8 GLY QA 1 9 ASN H . . 3.500 2.910 2.910 2.910 . 0 0 "[ ]" 1
46 1 8 GLY QA 1 9 ASN QB . . 6.020 3.948 3.948 3.948 . 0 0 "[ ]" 1
47 1 8 GLY QA 1 12 LEU QB . . 4.300 8.823 8.823 8.823 4.523 1 1 [+] 1
48 1 9 ASN H 1 9 ASN HA . . 2.950 2.836 2.836 2.836 . 0 0 "[ ]" 1
49 1 9 ASN H 1 9 ASN QB . . 3.710 2.793 2.793 2.793 . 0 0 "[ ]" 1
50 1 9 ASN H 1 10 GLU H . . 2.870 2.496 2.496 2.496 . 0 0 "[ ]" 1
51 1 9 ASN H 1 12 LEU H . . 4.770 6.684 6.684 6.684 1.914 1 1 [+] 1
52 1 9 ASN HA 1 10 GLU H . . 3.810 2.718 2.718 2.718 . 0 0 "[ ]" 1
53 1 9 ASN QB 1 10 GLU H . . 4.340 3.950 3.950 3.950 . 0 0 "[ ]" 1
54 1 10 GLU H 1 10 GLU QB . . 2.980 2.508 2.508 2.508 . 0 0 "[ ]" 1
55 1 10 GLU H 1 10 GLU QG . . 4.210 2.716 2.716 2.716 . 0 0 "[ ]" 1
56 1 10 GLU H 1 11 CYS H . . 2.800 2.467 2.467 2.467 . 0 0 "[ ]" 1
57 1 10 GLU HA 1 11 CYS H . . 3.700 3.644 3.644 3.644 . 0 0 "[ ]" 1
58 1 10 GLU QB 1 11 CYS H . . 4.600 2.073 2.073 2.073 . 0 0 "[ ]" 1
59 1 10 GLU QB 1 47 ARG QB . . 5.300 6.756 6.756 6.756 1.456 1 1 [+] 1
60 1 10 GLU QB 1 47 ARG QD . . 5.300 6.528 6.528 6.528 1.228 1 1 [+] 1
61 1 10 GLU QB 1 47 ARG QG . . 5.300 6.165 6.165 6.165 0.865 1 1 [+] 1
62 1 10 GLU QG 1 11 CYS HA . . 6.480 5.751 5.751 5.751 . 0 0 "[ ]" 1
63 1 11 CYS H 1 11 CYS HA . . 2.800 2.207 2.207 2.207 . 0 0 "[ ]" 1
64 1 11 CYS H 1 11 CYS HB2 . . 3.800 3.198 3.198 3.198 . 0 0 "[ ]" 1
65 1 11 CYS H 1 11 CYS HB3 . . 4.000 3.846 3.846 3.846 . 0 0 "[ ]" 1
66 1 11 CYS H 1 12 LEU H . . 3.700 2.388 2.388 2.388 . 0 0 "[ ]" 1
67 1 11 CYS HB2 1 63 CYS QB . . 5.000 4.146 4.146 4.146 . 0 0 "[ ]" 1
68 1 11 CYS HB3 1 12 LEU H . . 4.500 4.172 4.172 4.172 . 0 0 "[ ]" 1
69 1 11 CYS HB3 1 12 LEU QB . . 5.990 4.913 4.913 4.913 . 0 0 "[ ]" 1
70 1 11 CYS HB3 1 63 CYS QB . . 5.500 2.982 2.982 2.982 . 0 0 "[ ]" 1
71 1 12 LEU H 1 12 LEU HA . . 2.940 2.933 2.933 2.933 . 0 0 "[ ]" 1
72 1 12 LEU H 1 12 LEU QB . . 3.300 2.477 2.477 2.477 . 0 0 "[ ]" 1
73 1 12 LEU H 1 12 LEU QD . . 5.000 2.774 2.774 2.774 . 0 0 "[ ]" 1
74 1 12 LEU HA 1 13 LYS H . . 3.200 2.270 2.270 2.270 . 0 0 "[ ]" 1
75 1 12 LEU HA 1 59 LEU QD . . 4.850 3.810 3.810 3.810 . 0 0 "[ ]" 1
76 1 12 LEU QB 1 13 LYS H . . 4.460 3.027 3.027 3.027 . 0 0 "[ ]" 1
77 1 12 LEU QB 1 57 LYS QE . . 5.300 7.372 7.372 7.372 2.072 1 1 [+] 1
78 1 12 LEU QB 1 59 LEU QD . . 3.230 2.098 2.098 2.098 . 0 0 "[ ]" 1
79 1 12 LEU QB 1 59 LEU QB . . 4.600 2.843 2.843 2.843 . 0 0 "[ ]" 1
80 1 12 LEU QB 1 63 CYS QB . . 6.700 5.230 5.230 5.230 . 0 0 "[ ]" 1
81 1 12 LEU HG 1 59 LEU H . . 5.600 7.090 7.090 7.090 1.490 1 1 [+] 1
82 1 12 LEU HG 1 59 LEU QD . . 6.630 3.632 3.632 3.632 . 0 0 "[ ]" 1
83 1 12 LEU QD 1 59 LEU QB . . 4.730 2.364 2.364 2.364 . 0 0 "[ ]" 1
84 1 12 LEU QD 1 13 LYS H . . 4.810 2.784 2.784 2.784 . 0 0 "[ ]" 1
85 1 13 LYS H 1 13 LYS HA . . 3.000 2.939 2.939 2.939 . 0 0 "[ ]" 1
86 1 13 LYS H 1 13 LYS QB . . 3.400 2.408 2.408 2.408 . 0 0 "[ ]" 1
87 1 13 LYS H 1 59 LEU QD . . 6.630 2.899 2.899 2.899 . 0 0 "[ ]" 1
88 1 13 LYS HA 1 14 GLU H . . 3.100 2.357 2.357 2.357 . 0 0 "[ ]" 1
89 1 13 LYS QB 1 14 GLU H . . 4.100 3.082 3.082 3.082 . 0 0 "[ ]" 1
90 1 13 LYS QB 1 61 ASP QB . . 5.500 2.948 2.948 2.948 . 0 0 "[ ]" 1
91 1 13 LYS QE 1 61 ASP QB . . 6.380 4.167 4.167 4.167 . 0 0 "[ ]" 1
92 1 14 GLU H 1 14 GLU QB . . 3.740 2.448 2.448 2.448 . 0 0 "[ ]" 1
93 1 14 GLU H 1 14 GLU QG . . 4.240 2.608 2.608 2.608 . 0 0 "[ ]" 1
94 1 14 GLU H 1 59 LEU QD . . 6.630 3.328 3.328 3.328 . 0 0 "[ ]" 1
95 1 14 GLU HA 1 15 TYR H . . 3.700 2.345 2.345 2.345 . 0 0 "[ ]" 1
96 1 14 GLU HA 1 63 CYS QB . . 6.700 9.705 9.705 9.705 3.005 1 1 [+] 1
97 1 14 GLU QB 1 15 TYR H . . 3.740 2.977 2.977 2.977 . 0 0 "[ ]" 1
98 1 14 GLU QB 1 16 GLY H . . 5.560 5.607 5.607 5.607 0.047 1 0 "[ ]" 1
99 1 14 GLU QB 1 18 ASP H . . 6.680 9.010 9.010 9.010 2.330 1 1 [+] 1
100 1 14 GLU QB 1 58 CYS QB . . 6.380 6.179 6.179 6.179 . 0 0 "[ ]" 1
101 1 14 GLU QB 1 59 LEU QD . . 4.700 2.504 2.504 2.504 . 0 0 "[ ]" 1
102 1 14 GLU QB 1 60 CYS QB . . 6.180 6.597 6.597 6.597 0.417 1 0 "[ ]" 1
103 1 14 GLU QB 1 61 ASP QB . . 6.380 6.928 6.928 6.928 0.548 1 1 [+] 1
104 1 14 GLU QG 1 15 TYR H . . 4.470 3.224 3.224 3.224 . 0 0 "[ ]" 1
105 1 14 GLU QG 1 16 GLY H . . 5.440 4.450 4.450 4.450 . 0 0 "[ ]" 1
106 1 14 GLU QG 1 16 GLY HA2 . . 6.180 6.581 6.581 6.581 0.401 1 0 "[ ]" 1
107 1 14 GLU QG 1 59 LEU QB . . 6.180 6.163 6.163 6.163 . 0 0 "[ ]" 1
108 1 14 GLU QG 1 59 LEU HG . . 6.180 4.887 4.887 4.887 . 0 0 "[ ]" 1
109 1 14 GLU QG 1 59 LEU QD . . 6.800 4.214 4.214 4.214 . 0 0 "[ ]" 1
110 1 15 TYR H 1 15 TYR HA . . 3.000 2.770 2.770 2.770 . 0 0 "[ ]" 1
111 1 15 TYR H 1 15 TYR QB . . 3.100 2.882 2.882 2.882 . 0 0 "[ ]" 1
112 1 15 TYR H 1 16 GLY H . . 3.800 3.825 3.825 3.825 0.025 1 0 "[ ]" 1
113 1 15 TYR H 1 19 VAL QG . . 6.300 4.983 4.983 4.983 . 0 0 "[ ]" 1
114 1 15 TYR HA 1 16 GLY H . . 3.700 2.187 2.187 2.187 . 0 0 "[ ]" 1
115 1 15 TYR HA 1 16 GLY HA2 . . 5.300 4.386 4.386 4.386 . 0 0 "[ ]" 1
116 1 15 TYR HA 1 16 GLY HA3 . . 5.300 4.413 4.413 4.413 . 0 0 "[ ]" 1
117 1 15 TYR HA 1 17 GLY QA . . 5.600 6.167 6.167 6.167 0.567 1 1 [+] 1
118 1 15 TYR QB 1 16 GLY H . . 3.300 3.835 3.835 3.835 0.535 1 1 [+] 1
119 1 15 TYR QB 1 40 ASN QD . . 5.500 3.110 3.110 3.110 . 0 0 "[ ]" 1
120 1 15 TYR QB 1 40 ASN QB . . 5.500 4.425 4.425 4.425 . 0 0 "[ ]" 1
121 1 15 TYR QD 1 16 GLY H . . 6.630 3.606 3.606 3.606 . 0 0 "[ ]" 1
122 1 15 TYR QD 1 16 GLY HA3 . . 7.440 4.206 4.206 4.206 . 0 0 "[ ]" 1
123 1 15 TYR QE 1 36 ARG HE . . 7.430 5.314 5.314 5.314 . 0 0 "[ ]" 1
124 1 15 TYR QE 1 37 CYS HA . . 7.630 5.584 5.584 5.584 . 0 0 "[ ]" 1
125 1 16 GLY H 1 16 GLY HA2 . . 2.950 2.468 2.468 2.468 . 0 0 "[ ]" 1
126 1 16 GLY H 1 16 GLY HA3 . . 2.800 2.961 2.961 2.961 0.161 1 0 "[ ]" 1
127 1 16 GLY H 1 17 GLY H . . 4.150 4.115 4.115 4.115 . 0 0 "[ ]" 1
128 1 16 GLY H 1 19 VAL QG . . 4.900 4.430 4.430 4.430 . 0 0 "[ ]" 1
129 1 16 GLY HA2 1 17 GLY H . . 3.700 2.307 2.307 2.307 . 0 0 "[ ]" 1
130 1 16 GLY HA3 1 17 GLY H . . 3.490 3.003 3.003 3.003 . 0 0 "[ ]" 1
131 1 16 GLY HA3 1 19 VAL H . . 5.300 4.090 4.090 4.090 . 0 0 "[ ]" 1
132 1 16 GLY HA3 1 19 VAL HB . . 5.300 4.622 4.622 4.622 . 0 0 "[ ]" 1
133 1 16 GLY HA3 1 36 ARG QD . . 5.500 3.505 3.505 3.505 . 0 0 "[ ]" 1
134 1 17 GLY H 1 18 ASP H . . 4.990 1.974 1.974 1.974 . 0 0 "[ ]" 1
135 1 17 GLY QA 1 18 ASP H . . 3.400 2.966 2.966 2.966 . 0 0 "[ ]" 1
136 1 17 GLY QA 1 18 ASP HA . . 4.900 4.002 4.002 4.002 . 0 0 "[ ]" 1
137 1 17 GLY QA 1 18 ASP QB . . 4.300 3.984 3.984 3.984 . 0 0 "[ ]" 1
138 1 17 GLY QA 1 19 VAL H . . 5.100 3.847 3.847 3.847 . 0 0 "[ ]" 1
139 1 17 GLY QA 1 19 VAL QG . . 6.330 3.888 3.888 3.888 . 0 0 "[ ]" 1
140 1 18 ASP H 1 18 ASP HA . . 2.950 2.866 2.866 2.866 . 0 0 "[ ]" 1
141 1 18 ASP H 1 18 ASP QB . . 3.600 2.692 2.692 2.692 . 0 0 "[ ]" 1
142 1 18 ASP H 1 19 VAL H . . 3.500 2.021 2.021 2.021 . 0 0 "[ ]" 1
143 1 18 ASP H 1 19 VAL QG . . 4.870 2.323 2.323 2.323 . 0 0 "[ ]" 1
144 1 18 ASP HA 1 19 VAL H . . 3.600 3.006 3.006 3.006 . 0 0 "[ ]" 1
145 1 18 ASP HA 1 20 GLY H . . 4.100 3.659 3.659 3.659 . 0 0 "[ ]" 1
146 1 18 ASP HA 1 20 GLY QA . . 6.300 5.052 5.052 5.052 . 0 0 "[ ]" 1
147 1 18 ASP HA 1 52 GLN HA . . 5.150 5.934 5.934 5.934 0.784 1 1 [+] 1
148 1 18 ASP HA 1 53 GLY QA . . 4.490 4.224 4.224 4.224 . 0 0 "[ ]" 1
149 1 18 ASP HA 1 58 CYS QB . . 4.790 6.332 6.332 6.332 1.542 1 1 [+] 1
150 1 18 ASP QB 1 19 VAL H . . 5.600 3.778 3.778 3.778 . 0 0 "[ ]" 1
151 1 18 ASP QB 1 20 GLY QA . . 5.900 6.261 6.261 6.261 0.361 1 0 "[ ]" 1
152 1 18 ASP QB 1 54 SER HA . . 6.600 4.918 4.918 4.918 . 0 0 "[ ]" 1
153 1 18 ASP QB 1 58 CYS QB . . 5.500 6.059 6.059 6.059 0.559 1 1 [+] 1
154 1 19 VAL H 1 19 VAL HA . . 2.950 2.928 2.928 2.928 . 0 0 "[ ]" 1
155 1 19 VAL H 1 19 VAL HB . . 3.750 3.607 3.607 3.607 . 0 0 "[ ]" 1
156 1 19 VAL H 1 20 GLY H . . 2.900 2.621 2.621 2.621 . 0 0 "[ ]" 1
157 1 19 VAL H 1 20 GLY QA . . 5.300 3.773 3.773 3.773 . 0 0 "[ ]" 1
158 1 19 VAL H 1 58 CYS QB . . 3.800 3.596 3.596 3.596 . 0 0 "[ ]" 1
159 1 19 VAL HA 1 20 GLY H . . 3.500 2.818 2.818 2.818 . 0 0 "[ ]" 1
160 1 19 VAL HA 1 24 CYS H . . 5.600 5.928 5.928 5.928 0.328 1 0 "[ ]" 1
161 1 19 VAL HB 1 20 GLY H . . 4.670 4.434 4.434 4.434 . 0 0 "[ ]" 1
162 1 19 VAL HB 1 23 PHE HA . . 7.300 6.334 6.334 6.334 . 0 0 "[ ]" 1
163 1 19 VAL HB 1 36 ARG HB3 . . 5.050 4.054 4.054 4.054 . 0 0 "[ ]" 1
164 1 19 VAL QG 1 20 GLY H . . 4.810 3.632 3.632 3.632 . 0 0 "[ ]" 1
165 1 19 VAL QG 1 37 CYS H . . 4.690 4.029 4.029 4.029 . 0 0 "[ ]" 1
166 1 19 VAL QG 1 37 CYS QB . . 4.930 4.352 4.352 4.352 . 0 0 "[ ]" 1
167 1 19 VAL QG 1 23 PHE QE . . 8.450 4.974 4.974 4.974 . 0 0 "[ ]" 1
168 1 19 VAL QG 1 23 PHE HD2 . . 4.630 4.452 4.452 4.452 . 0 0 "[ ]" 1
169 1 19 VAL QG 1 58 CYS QB . . 6.530 1.725 1.725 1.725 . 0 0 "[ ]" 1
170 1 20 GLY H 1 20 GLY QA . . 2.600 2.177 2.177 2.177 . 0 0 "[ ]" 1
171 1 20 GLY H 1 21 PHE H . . 4.700 4.087 4.087 4.087 . 0 0 "[ ]" 1
172 1 20 GLY QA 1 21 PHE H . . 3.500 2.195 2.195 2.195 . 0 0 "[ ]" 1
173 1 20 GLY QA 1 51 GLY QA . . 5.600 3.349 3.349 3.349 . 0 0 "[ ]" 1
174 1 20 GLY QA 1 57 LYS HA . . 5.440 4.048 4.048 4.048 . 0 0 "[ ]" 1
175 1 20 GLY QA 1 21 PHE HA . . 4.100 3.941 3.941 3.941 . 0 0 "[ ]" 1
176 1 20 GLY QA 1 21 PHE QB . . 5.300 3.763 3.763 3.763 . 0 0 "[ ]" 1
177 1 20 GLY QA 1 21 PHE QD . . 7.420 5.295 5.295 5.295 . 0 0 "[ ]" 1
178 1 20 GLY QA 1 22 GLY H . . 4.700 3.512 3.512 3.512 . 0 0 "[ ]" 1
179 1 20 GLY QA 1 24 CYS H . . 4.900 4.993 4.993 4.993 0.093 1 0 "[ ]" 1
180 1 20 GLY QA 1 49 ARG QB . . 5.300 3.520 3.520 3.520 . 0 0 "[ ]" 1
181 1 20 GLY QA 1 49 ARG QD . . 5.840 5.456 5.456 5.456 . 0 0 "[ ]" 1
182 1 20 GLY QA 1 55 ASN HB2 . . 5.500 5.435 5.435 5.435 . 0 0 "[ ]" 1
183 1 20 GLY QA 1 58 CYS QB . . 5.600 3.961 3.961 3.961 . 0 0 "[ ]" 1
184 1 21 PHE H 1 21 PHE QB . . 3.000 2.021 2.021 2.021 . 0 0 "[ ]" 1
185 1 21 PHE H 1 22 GLY H . . 3.200 2.691 2.691 2.691 . 0 0 "[ ]" 1
186 1 21 PHE H 1 22 GLY QA . . 6.180 4.490 4.490 4.490 . 0 0 "[ ]" 1
187 1 21 PHE H 1 24 CYS QB . . 4.480 4.936 4.936 4.936 0.456 1 0 "[ ]" 1
188 1 21 PHE HA 1 22 GLY H . . 3.800 3.589 3.589 3.589 . 0 0 "[ ]" 1
189 1 21 PHE HA 1 22 GLY QA . . 5.100 4.587 4.587 4.587 . 0 0 "[ ]" 1
190 1 21 PHE HA 1 24 CYS H . . 3.800 2.831 2.831 2.831 . 0 0 "[ ]" 1
191 1 21 PHE HA 1 24 CYS HA . . 5.400 4.957 4.957 4.957 . 0 0 "[ ]" 1
192 1 21 PHE HA 1 48 CYS QB . . 3.600 3.123 3.123 3.123 . 0 0 "[ ]" 1
193 1 21 PHE QB 1 22 GLY H . . 3.000 2.691 2.691 2.691 . 0 0 "[ ]" 1
194 1 21 PHE QB 1 24 CYS QB . . 5.190 4.068 4.068 4.068 . 0 0 "[ ]" 1
195 1 21 PHE QB 1 48 CYS QB . . 5.300 4.469 4.469 4.469 . 0 0 "[ ]" 1
196 1 21 PHE QD 1 27 ARG QD . . 8.300 7.856 7.856 7.856 . 0 0 "[ ]" 1
197 1 21 PHE QD 1 50 TRP HE3 . . 7.420 5.926 5.926 5.926 . 0 0 "[ ]" 1
198 1 21 PHE QD 1 52 GLN HE21 . . 7.420 4.728 4.728 4.728 . 0 0 "[ ]" 1
199 1 21 PHE QE 1 22 GLY QA . . 8.300 3.683 3.683 3.683 . 0 0 "[ ]" 1
200 1 21 PHE QE 1 27 ARG QB . . 7.420 4.927 4.927 4.927 . 0 0 "[ ]" 1
201 1 21 PHE QE 1 27 ARG HE . . 7.420 4.495 4.495 4.495 . 0 0 "[ ]" 1
202 1 22 GLY H 1 23 PHE H . . 3.380 2.982 2.982 2.982 . 0 0 "[ ]" 1
203 1 22 GLY H 1 24 CYS H . . 4.600 4.531 4.531 4.531 . 0 0 "[ ]" 1
204 1 22 GLY H 1 52 GLN HA . . 5.310 2.668 2.668 2.668 . 0 0 "[ ]" 1
205 1 22 GLY QA 1 23 PHE H . . 3.740 2.846 2.846 2.846 . 0 0 "[ ]" 1
206 1 22 GLY QA 1 23 PHE HA . . 6.180 4.007 4.007 4.007 . 0 0 "[ ]" 1
207 1 23 PHE H 1 23 PHE HA . . 2.800 2.882 2.882 2.882 0.082 1 0 "[ ]" 1
208 1 23 PHE H 1 23 PHE QB . . 2.800 1.974 1.974 1.974 . 0 0 "[ ]" 1
209 1 23 PHE H 1 23 PHE HD2 . . 4.600 3.996 3.996 3.996 . 0 0 "[ ]" 1
210 1 23 PHE H 1 23 PHE HD1 . . 5.300 4.882 4.882 4.882 . 0 0 "[ ]" 1
211 1 23 PHE H 1 24 CYS H . . 3.100 2.433 2.433 2.433 . 0 0 "[ ]" 1
212 1 23 PHE HA 1 32 ILE HB . . 5.600 3.729 3.729 3.729 . 0 0 "[ ]" 1
213 1 23 PHE HA 1 32 ILE MG . . 6.630 4.915 4.915 4.915 . 0 0 "[ ]" 1
214 1 23 PHE HA 1 52 GLN QG . . 6.680 8.189 8.189 8.189 1.509 1 1 [+] 1
215 1 23 PHE QB 1 24 CYS H . . 4.200 2.536 2.536 2.536 . 0 0 "[ ]" 1
216 1 23 PHE QB 1 52 GLN QG . . 4.200 7.458 7.458 7.458 3.258 1 1 [+] 1
217 1 24 CYS H 1 24 CYS HA . . 3.000 2.814 2.814 2.814 . 0 0 "[ ]" 1
218 1 24 CYS H 1 24 CYS QB . . 3.000 2.051 2.051 2.051 . 0 0 "[ ]" 1
219 1 24 CYS H 1 25 ALA H . . 4.700 4.378 4.378 4.378 . 0 0 "[ ]" 1
220 1 24 CYS HA 1 58 CYS QB . . 5.600 8.112 8.112 8.112 2.512 1 1 [+] 1
221 1 24 CYS QB 1 25 ALA H . . 4.380 2.075 2.075 2.075 . 0 0 "[ ]" 1
222 1 24 CYS QB 1 47 ARG HA . . 6.640 6.246 6.246 6.246 . 0 0 "[ ]" 1
223 1 24 CYS QB 1 48 CYS QB . . 3.200 1.840 1.840 1.840 . 0 0 "[ ]" 1
224 1 24 CYS QB 1 49 ARG HA . . 7.640 5.833 5.833 5.833 . 0 0 "[ ]" 1
225 1 24 CYS QB 1 33 CYS QB . . 5.300 5.330 5.330 5.330 0.030 1 0 "[ ]" 1
226 1 24 CYS QB 1 60 CYS QB . . 5.300 9.908 9.908 9.908 4.608 1 1 [+] 1
227 1 25 ALA MB 1 43 ALA MB . . 7.660 13.600 13.600 13.600 5.940 1 1 [+] 1
228 1 27 ARG HA 1 28 ILE H . . 3.700 3.629 3.629 3.629 . 0 0 "[ ]" 1
229 1 27 ARG QB 1 27 ARG QD . . 3.450 2.484 2.484 2.484 . 0 0 "[ ]" 1
230 1 27 ARG QB 1 30 PRO QG . . 5.500 6.822 6.822 6.822 1.322 1 1 [+] 1
231 1 27 ARG QB 1 30 PRO QD . . 5.500 5.919 5.919 5.919 0.419 1 0 "[ ]" 1
232 1 27 ARG QB 1 28 ILE H . . 3.700 2.533 2.533 2.533 . 0 0 "[ ]" 1
233 1 27 ARG QB 1 28 ILE HB . . 5.420 4.020 4.020 4.020 . 0 0 "[ ]" 1
234 1 27 ARG QB 1 28 ILE HG12 . . 6.500 6.130 6.130 6.130 . 0 0 "[ ]" 1
235 1 27 ARG QG 1 28 ILE H . . 5.300 3.152 3.152 3.152 . 0 0 "[ ]" 1
236 1 27 ARG QG 1 28 ILE HA . . 5.100 3.679 3.679 3.679 . 0 0 "[ ]" 1
237 1 27 ARG QG 1 32 ILE MD . . 5.920 9.683 9.683 9.683 3.763 1 1 [+] 1
238 1 27 ARG QG 1 28 ILE MG . . 6.230 3.094 3.094 3.094 . 0 0 "[ ]" 1
239 1 27 ARG QD 1 30 PRO QD . . 6.380 7.503 7.503 7.503 1.123 1 1 [+] 1
240 1 27 ARG QD 1 32 ILE QG . . 6.380 10.589 10.589 10.589 4.209 1 1 [+] 1
241 1 28 ILE H 1 28 ILE HA . . 2.950 2.936 2.936 2.936 . 0 0 "[ ]" 1
242 1 28 ILE H 1 28 ILE HB . . 3.800 3.124 3.124 3.124 . 0 0 "[ ]" 1
243 1 28 ILE H 1 28 ILE HG13 . . 4.500 4.404 4.404 4.404 . 0 0 "[ ]" 1
244 1 28 ILE H 1 28 ILE MD . . 5.680 4.320 4.320 4.320 . 0 0 "[ ]" 1
245 1 28 ILE HA 1 29 PHE H . . 3.600 2.386 2.386 2.386 . 0 0 "[ ]" 1
246 1 28 ILE HB 1 29 PHE H . . 4.200 3.957 3.957 3.957 . 0 0 "[ ]" 1
247 1 28 ILE HB 1 30 PRO QG . . 5.300 4.952 4.952 4.952 . 0 0 "[ ]" 1
248 1 28 ILE HB 1 30 PRO QD . . 5.300 4.130 4.130 4.130 . 0 0 "[ ]" 1
249 1 28 ILE HG13 1 28 ILE MG . . 3.230 2.576 2.576 2.576 . 0 0 "[ ]" 1
250 1 28 ILE MG 1 29 PHE H . . 4.300 3.658 3.658 3.658 . 0 0 "[ ]" 1
251 1 28 ILE HG12 1 29 PHE H . . 3.970 3.624 3.624 3.624 . 0 0 "[ ]" 1
252 1 28 ILE HG13 1 30 PRO QG . . 5.300 3.274 3.274 3.274 . 0 0 "[ ]" 1
253 1 28 ILE HG13 1 32 ILE MD . . 6.530 6.173 6.173 6.173 . 0 0 "[ ]" 1
254 1 28 ILE MD 1 32 ILE QG . . 6.530 6.588 6.588 6.588 0.058 1 0 "[ ]" 1
255 1 29 PHE H 1 29 PHE QB . . 3.660 2.445 2.445 2.445 . 0 0 "[ ]" 1
256 1 29 PHE HA 1 32 ILE H . . 4.600 5.614 5.614 5.614 1.014 1 1 [+] 1
257 1 29 PHE HA 1 33 CYS H . . 5.300 7.345 7.345 7.345 2.045 1 1 [+] 1
258 1 29 PHE HA 1 33 CYS QB . . 5.600 7.541 7.541 7.541 1.941 1 1 [+] 1
259 1 29 PHE QB 1 30 PRO QG . . 5.600 5.426 5.426 5.426 . 0 0 "[ ]" 1
260 1 29 PHE QB 1 30 PRO QD . . 5.300 3.820 3.820 3.820 . 0 0 "[ ]" 1
261 1 29 PHE QB 1 32 ILE QG . . 5.900 6.776 6.776 6.776 0.876 1 1 [+] 1
262 1 29 PHE QB 1 33 CYS QB . . 5.300 8.562 8.562 8.562 3.262 1 1 [+] 1
263 1 30 PRO HA 1 31 THR H . . 3.600 3.329 3.329 3.329 . 0 0 "[ ]" 1
264 1 30 PRO HA 1 31 THR HB . . 5.300 5.093 5.093 5.093 . 0 0 "[ ]" 1
265 1 30 PRO HB2 1 31 THR H . . 3.800 3.863 3.863 3.863 0.063 1 0 "[ ]" 1
266 1 30 PRO HB3 1 31 THR H . . 4.500 4.529 4.529 4.529 0.029 1 0 "[ ]" 1
267 1 30 PRO QG 1 32 ILE QG . . 5.300 2.178 2.178 2.178 . 0 0 "[ ]" 1
268 1 30 PRO QG 1 32 ILE MD . . 6.050 3.430 3.430 3.430 . 0 0 "[ ]" 1
269 1 30 PRO QD 1 31 THR MG . . 6.330 4.502 4.502 4.502 . 0 0 "[ ]" 1
270 1 30 PRO QD 1 33 CYS QB . . 5.500 6.117 6.117 6.117 0.617 1 1 [+] 1
271 1 30 PRO QD 1 32 ILE H . . 5.300 3.868 3.868 3.868 . 0 0 "[ ]" 1
272 1 30 PRO QD 1 32 ILE QG . . 5.300 3.657 3.657 3.657 . 0 0 "[ ]" 1
273 1 31 THR H 1 31 THR HA . . 2.800 2.243 2.243 2.243 . 0 0 "[ ]" 1
274 1 31 THR H 1 31 THR HB . . 3.900 3.074 3.074 3.074 . 0 0 "[ ]" 1
275 1 31 THR H 1 31 THR MG . . 4.600 2.899 2.899 2.899 . 0 0 "[ ]" 1
276 1 31 THR H 1 34 TYR HB3 . . 5.110 5.234 5.234 5.234 0.124 1 0 "[ ]" 1
277 1 31 THR HA 1 32 ILE H . . 3.580 2.666 2.666 2.666 . 0 0 "[ ]" 1
278 1 31 THR HA 1 34 TYR QE . . 7.430 6.584 6.584 6.584 . 0 0 "[ ]" 1
279 1 31 THR HB 1 32 ILE H . . 4.700 4.733 4.733 4.733 0.033 1 0 "[ ]" 1
280 1 31 THR HB 1 34 TYR HB3 . . 5.600 3.788 3.788 3.788 . 0 0 "[ ]" 1
281 1 31 THR MG 1 32 ILE H . . 5.300 4.082 4.082 4.082 . 0 0 "[ ]" 1
282 1 31 THR MG 1 32 ILE MD . . 7.360 3.518 3.518 3.518 . 0 0 "[ ]" 1
283 1 32 ILE H 1 32 ILE HA . . 3.000 2.880 2.880 2.880 . 0 0 "[ ]" 1
284 1 32 ILE H 1 32 ILE HB . . 3.900 2.527 2.527 2.527 . 0 0 "[ ]" 1
285 1 32 ILE H 1 32 ILE MG . . 4.710 3.748 3.748 3.748 . 0 0 "[ ]" 1
286 1 32 ILE H 1 32 ILE QG . . 3.200 2.020 2.020 2.020 . 0 0 "[ ]" 1
287 1 32 ILE H 1 32 ILE MD . . 4.310 3.192 3.192 3.192 . 0 0 "[ ]" 1
288 1 32 ILE H 1 33 CYS H . . 3.500 2.455 2.455 2.455 . 0 0 "[ ]" 1
289 1 32 ILE H 1 34 TYR H . . 4.000 3.454 3.454 3.454 . 0 0 "[ ]" 1
290 1 32 ILE HA 1 32 ILE QG . . 3.800 3.033 3.033 3.033 . 0 0 "[ ]" 1
291 1 32 ILE HA 1 33 CYS HA . . 5.300 4.780 4.780 4.780 . 0 0 "[ ]" 1
292 1 32 ILE HA 1 34 TYR HA . . 6.600 6.175 6.175 6.175 . 0 0 "[ ]" 1
293 1 32 ILE HA 1 34 TYR HB2 . . 6.100 5.546 5.546 5.546 . 0 0 "[ ]" 1
294 1 32 ILE HA 1 35 THR H . . 3.700 3.280 3.280 3.280 . 0 0 "[ ]" 1
295 1 32 ILE HA 1 35 THR HB . . 4.100 4.065 4.065 4.065 . 0 0 "[ ]" 1
296 1 32 ILE HA 1 35 THR MG . . 4.030 2.314 2.314 2.314 . 0 0 "[ ]" 1
297 1 32 ILE HA 1 36 ARG H . . 5.750 4.031 4.031 4.031 . 0 0 "[ ]" 1
298 1 32 ILE HB 1 32 ILE MD . . 3.630 3.200 3.200 3.200 . 0 0 "[ ]" 1
299 1 32 ILE HB 1 33 CYS H . . 3.800 2.490 2.490 2.490 . 0 0 "[ ]" 1
300 1 32 ILE QG 1 32 ILE MG . . 3.230 2.401 2.401 2.401 . 0 0 "[ ]" 1
301 1 32 ILE MG 1 33 CYS H . . 4.910 3.574 3.574 3.574 . 0 0 "[ ]" 1
302 1 32 ILE QG 1 33 CYS QB . . 5.300 5.110 5.110 5.110 . 0 0 "[ ]" 1
303 1 32 ILE QG 1 35 THR MG . . 6.330 4.657 4.657 4.657 . 0 0 "[ ]" 1
304 1 33 CYS H 1 33 CYS HA . . 2.800 2.761 2.761 2.761 . 0 0 "[ ]" 1
305 1 33 CYS H 1 33 CYS QB . . 3.300 2.192 2.192 2.192 . 0 0 "[ ]" 1
306 1 33 CYS H 1 34 TYR H . . 3.280 2.631 2.631 2.631 . 0 0 "[ ]" 1
307 1 33 CYS H 1 34 TYR HB3 . . 5.300 4.558 4.558 4.558 . 0 0 "[ ]" 1
308 1 33 CYS HA 1 34 TYR H . . 3.600 3.487 3.487 3.487 . 0 0 "[ ]" 1
309 1 33 CYS HA 1 36 ARG H . . 3.600 3.325 3.325 3.325 . 0 0 "[ ]" 1
310 1 33 CYS QB 1 34 TYR H . . 3.500 3.110 3.110 3.110 . 0 0 "[ ]" 1
311 1 34 TYR H 1 34 TYR HB2 . . 2.800 2.520 2.520 2.520 . 0 0 "[ ]" 1
312 1 34 TYR H 1 34 TYR HB3 . . 3.500 2.150 2.150 2.150 . 0 0 "[ ]" 1
313 1 34 TYR H 1 35 THR H . . 2.950 2.641 2.641 2.641 . 0 0 "[ ]" 1
314 1 34 TYR HA 1 35 THR H . . 3.700 3.630 3.630 3.630 . 0 0 "[ ]" 1
315 1 34 TYR HA 1 37 CYS H . . 4.800 3.758 3.758 3.758 . 0 0 "[ ]" 1
316 1 34 TYR HA 1 37 CYS QB . . 6.000 2.998 2.998 2.998 . 0 0 "[ ]" 1
317 1 34 TYR HB3 1 35 THR H . . 4.340 2.347 2.347 2.347 . 0 0 "[ ]" 1
318 1 34 TYR QE 1 35 THR HB . . 7.430 4.633 4.633 4.633 . 0 0 "[ ]" 1
319 1 34 TYR HD2 1 35 THR H . . 4.280 3.279 3.279 3.279 . 0 0 "[ ]" 1
320 1 34 TYR HD1 1 35 THR H . . 5.300 5.116 5.116 5.116 . 0 0 "[ ]" 1
321 1 35 THR H 1 35 THR MG . . 3.880 2.218 2.218 2.218 . 0 0 "[ ]" 1
322 1 35 THR H 1 36 ARG H . . 3.800 2.459 2.459 2.459 . 0 0 "[ ]" 1
323 1 35 THR H 1 38 ARG H . . 5.500 4.489 4.489 4.489 . 0 0 "[ ]" 1
324 1 35 THR HA 1 36 ARG H . . 3.700 3.560 3.560 3.560 . 0 0 "[ ]" 1
325 1 35 THR HA 1 38 ARG H . . 5.300 3.357 3.357 3.357 . 0 0 "[ ]" 1
326 1 35 THR HA 1 38 ARG HA . . 6.600 4.900 4.900 4.900 . 0 0 "[ ]" 1
327 1 35 THR HA 1 38 ARG QB . . 6.600 2.354 2.354 2.354 . 0 0 "[ ]" 1
328 1 35 THR HA 1 38 ARG QG . . 5.800 3.983 3.983 3.983 . 0 0 "[ ]" 1
329 1 35 THR HB 1 36 ARG H . . 3.700 3.962 3.962 3.962 0.262 1 0 "[ ]" 1
330 1 35 THR MG 1 36 ARG H . . 3.810 2.286 2.286 2.286 . 0 0 "[ ]" 1
331 1 35 THR MG 1 36 ARG HB2 . . 6.330 3.047 3.047 3.047 . 0 0 "[ ]" 1
332 1 35 THR MG 1 36 ARG HB3 . . 5.900 4.064 4.064 4.064 . 0 0 "[ ]" 1
333 1 35 THR MG 1 36 ARG QD . . 6.330 3.974 3.974 3.974 . 0 0 "[ ]" 1
334 1 36 ARG H 1 36 ARG HB2 . . 2.800 2.395 2.395 2.395 . 0 0 "[ ]" 1
335 1 36 ARG H 1 36 ARG HB3 . . 3.600 2.602 2.602 2.602 . 0 0 "[ ]" 1
336 1 36 ARG H 1 37 CYS H . . 4.600 2.554 2.554 2.554 . 0 0 "[ ]" 1
337 1 36 ARG HA 1 36 ARG QD . . 4.450 3.429 3.429 3.429 . 0 0 "[ ]" 1
338 1 36 ARG HA 1 37 CYS H . . 3.700 3.622 3.622 3.622 . 0 0 "[ ]" 1
339 1 36 ARG HA 1 38 ARG H . . 5.300 3.943 3.943 3.943 . 0 0 "[ ]" 1
340 1 36 ARG HA 1 39 GLU H . . 6.650 3.590 3.590 3.590 . 0 0 "[ ]" 1
341 1 36 ARG HA 1 39 GLU QB . . 5.500 3.843 3.843 3.843 . 0 0 "[ ]" 1
342 1 36 ARG HB2 1 37 CYS H . . 3.900 3.726 3.726 3.726 . 0 0 "[ ]" 1
343 1 36 ARG HB3 1 37 CYS H . . 2.800 2.505 2.505 2.505 . 0 0 "[ ]" 1
344 1 36 ARG HB3 1 37 CYS HA . . 5.420 4.040 4.040 4.040 . 0 0 "[ ]" 1
345 1 36 ARG HB3 1 40 ASN QB . . 7.000 6.989 6.989 6.989 . 0 0 "[ ]" 1
346 1 36 ARG QG 1 37 CYS HA . . 6.180 3.985 3.985 3.985 . 0 0 "[ ]" 1
347 1 36 ARG QD 1 39 GLU HG3 . . 6.300 5.420 5.420 5.420 . 0 0 "[ ]" 1
348 1 37 CYS H 1 37 CYS HA . . 2.800 2.803 2.803 2.803 0.003 1 0 "[ ]" 1
349 1 37 CYS H 1 37 CYS QB . . 2.800 2.212 2.212 2.212 . 0 0 "[ ]" 1
350 1 37 CYS H 1 38 ARG H . . 3.800 2.507 2.507 2.507 . 0 0 "[ ]" 1
351 1 37 CYS HA 1 38 ARG H . . 5.300 3.523 3.523 3.523 . 0 0 "[ ]" 1
352 1 37 CYS HA 1 39 GLU QB . . 5.600 4.399 4.399 4.399 . 0 0 "[ ]" 1
353 1 37 CYS HA 1 40 ASN H . . 6.150 3.318 3.318 3.318 . 0 0 "[ ]" 1
354 1 37 CYS HA 1 60 CYS HA . . 7.100 6.517 6.517 6.517 . 0 0 "[ ]" 1
355 1 37 CYS HA 1 60 CYS QB . . 4.840 3.819 3.819 3.819 . 0 0 "[ ]" 1
356 1 37 CYS QB 1 38 ARG H . . 4.900 3.010 3.010 3.010 . 0 0 "[ ]" 1
357 1 37 CYS QB 1 43 ALA MB . . 6.530 3.932 3.932 3.932 . 0 0 "[ ]" 1
358 1 37 CYS QB 1 60 CYS QB . . 3.920 3.537 3.537 3.537 . 0 0 "[ ]" 1
359 1 37 CYS QB 1 39 GLU QB . . 5.800 5.802 5.802 5.802 0.002 1 0 "[ ]" 1
360 1 37 CYS QB 1 40 ASN QB . . 5.600 4.541 4.541 4.541 . 0 0 "[ ]" 1
361 1 37 CYS QB 1 60 CYS HA . . 5.600 5.154 5.154 5.154 . 0 0 "[ ]" 1
362 1 38 ARG H 1 38 ARG HB2 . . 4.050 2.439 2.439 2.439 . 0 0 "[ ]" 1
363 1 38 ARG H 1 38 ARG HB3 . . 3.800 2.512 2.512 2.512 . 0 0 "[ ]" 1
364 1 38 ARG H 1 38 ARG QG . . 4.300 3.943 3.943 3.943 . 0 0 "[ ]" 1
365 1 38 ARG H 1 38 ARG HD2 . . 5.300 4.727 4.727 4.727 . 0 0 "[ ]" 1
366 1 38 ARG H 1 39 GLU H . . 4.000 2.743 2.743 2.743 . 0 0 "[ ]" 1
367 1 38 ARG HA 1 39 GLU H . . 4.700 3.602 3.602 3.602 . 0 0 "[ ]" 1
368 1 38 ARG HB2 1 39 GLU H . . 4.300 3.924 3.924 3.924 . 0 0 "[ ]" 1
369 1 38 ARG HB2 1 39 GLU QB . . 5.980 5.947 5.947 5.947 . 0 0 "[ ]" 1
370 1 38 ARG HB3 1 39 GLU H . . 4.100 2.654 2.654 2.654 . 0 0 "[ ]" 1
371 1 38 ARG HB3 1 39 GLU QB . . 5.000 4.685 4.685 4.685 . 0 0 "[ ]" 1
372 1 38 ARG QG 1 39 GLU H . . 5.300 4.037 4.037 4.037 . 0 0 "[ ]" 1
373 1 38 ARG QG 1 41 LYS HG2 . . 5.200 3.714 3.714 3.714 . 0 0 "[ ]" 1
374 1 38 ARG QG 1 41 LYS HD2 . . 4.000 4.499 4.499 4.499 0.499 1 0 "[ ]" 1
375 1 38 ARG QG 1 41 LYS HD3 . . 3.800 3.585 3.585 3.585 . 0 0 "[ ]" 1
376 1 38 ARG QG 1 41 LYS HE2 . . 3.200 1.978 1.978 1.978 . 0 0 "[ ]" 1
377 1 38 ARG QG 1 39 GLU QB . . 5.300 5.470 5.470 5.470 0.170 1 0 "[ ]" 1
378 1 38 ARG HD3 1 39 GLU H . . 3.950 3.780 3.780 3.780 . 0 0 "[ ]" 1
379 1 39 GLU H 1 39 GLU HA . . 2.800 2.724 2.724 2.724 . 0 0 "[ ]" 1
380 1 39 GLU H 1 39 GLU HG2 . . 4.870 2.629 2.629 2.629 . 0 0 "[ ]" 1
381 1 39 GLU H 1 39 GLU HG3 . . 3.990 2.875 2.875 2.875 . 0 0 "[ ]" 1
382 1 39 GLU H 1 40 ASN H . . 3.100 2.801 2.801 2.801 . 0 0 "[ ]" 1
383 1 39 GLU H 1 40 ASN QD . . 3.700 3.636 3.636 3.636 . 0 0 "[ ]" 1
384 1 39 GLU HA 1 40 ASN H . . 3.700 3.600 3.600 3.600 . 0 0 "[ ]" 1
385 1 39 GLU QB 1 41 LYS QB . . 5.700 6.000 6.000 6.000 0.300 1 0 "[ ]" 1
386 1 39 GLU QB 1 40 ASN H . . 3.600 2.676 2.676 2.676 . 0 0 "[ ]" 1
387 1 39 GLU HG3 1 40 ASN H . . 4.770 4.752 4.752 4.752 . 0 0 "[ ]" 1
388 1 40 ASN H 1 40 ASN HA . . 3.000 2.807 2.807 2.807 . 0 0 "[ ]" 1
389 1 40 ASN H 1 41 LYS H . . 3.900 2.466 2.466 2.466 . 0 0 "[ ]" 1
390 1 40 ASN H 1 41 LYS HG2 . . 5.300 4.609 4.609 4.609 . 0 0 "[ ]" 1
391 1 40 ASN H 1 41 LYS HE2 . . 5.500 5.510 5.510 5.510 0.010 1 0 "[ ]" 1
392 1 40 ASN HA 1 61 ASP HA . . 7.300 9.325 9.325 9.325 2.025 1 1 [+] 1
393 1 40 ASN QB 1 41 LYS H . . 4.800 3.029 3.029 3.029 . 0 0 "[ ]" 1
394 1 40 ASN QB 1 41 LYS HG2 . . 6.300 5.225 5.225 5.225 . 0 0 "[ ]" 1
395 1 40 ASN QB 1 42 GLY QA . . 6.580 4.740 4.740 4.740 . 0 0 "[ ]" 1
396 1 40 ASN QB 1 43 ALA MB . . 6.330 3.016 3.016 3.016 . 0 0 "[ ]" 1
397 1 40 ASN QD 1 41 LYS QB . . 5.600 6.088 6.088 6.088 0.488 1 0 "[ ]" 1
398 1 41 LYS H 1 41 LYS HA . . 2.940 2.207 2.207 2.207 . 0 0 "[ ]" 1
399 1 41 LYS H 1 41 LYS QB . . 3.300 3.253 3.253 3.253 . 0 0 "[ ]" 1
400 1 41 LYS H 1 41 LYS HG2 . . 3.270 2.743 2.743 2.743 . 0 0 "[ ]" 1
401 1 41 LYS H 1 42 GLY H . . 4.300 4.327 4.327 4.327 0.027 1 0 "[ ]" 1
402 1 41 LYS H 1 42 GLY QA . . 5.970 5.359 5.359 5.359 . 0 0 "[ ]" 1
403 1 41 LYS H 1 43 ALA H . . 4.800 5.987 5.987 5.987 1.187 1 1 [+] 1
404 1 41 LYS H 1 62 PHE QE . . 7.420 7.213 7.213 7.213 . 0 0 "[ ]" 1
405 1 41 LYS HA 1 41 LYS HD2 . . 5.300 3.659 3.659 3.659 . 0 0 "[ ]" 1
406 1 41 LYS HA 1 41 LYS HD3 . . 5.300 2.153 2.153 2.153 . 0 0 "[ ]" 1
407 1 41 LYS HA 1 42 GLY H . . 3.600 3.519 3.519 3.519 . 0 0 "[ ]" 1
408 1 41 LYS QB 1 43 ALA H . . 5.240 4.966 4.966 4.966 . 0 0 "[ ]" 1
409 1 42 GLY H 1 43 ALA H . . 3.000 4.273 4.273 4.273 1.273 1 1 [+] 1
410 1 42 GLY QA 1 43 ALA H . . 3.640 2.261 2.261 2.261 . 0 0 "[ ]" 1
411 1 43 ALA H 1 60 CYS QB . . 7.300 6.130 6.130 6.130 . 0 0 "[ ]" 1
412 1 43 ALA HA 1 44 LYS H . . 3.300 2.186 2.186 2.186 . 0 0 "[ ]" 1
413 1 43 ALA HA 1 44 LYS HA . . 5.300 4.371 4.371 4.371 . 0 0 "[ ]" 1
414 1 43 ALA HA 1 62 PHE HA . . 5.440 2.427 2.427 2.427 . 0 0 "[ ]" 1
415 1 43 ALA MB 1 44 LYS H . . 4.310 3.330 3.330 3.330 . 0 0 "[ ]" 1
416 1 43 ALA MB 1 45 GLY H . . 5.600 4.165 4.165 4.165 . 0 0 "[ ]" 1
417 1 43 ALA MB 1 60 CYS QB . . 6.330 2.389 2.389 2.389 . 0 0 "[ ]" 1
418 1 43 ALA MB 1 62 PHE QD . . 8.450 4.466 4.466 4.466 . 0 0 "[ ]" 1
419 1 43 ALA MB 1 62 PHE QE . . 5.660 4.353 4.353 4.353 . 0 0 "[ ]" 1
420 1 44 LYS H 1 44 LYS QB . . 3.300 2.205 2.205 2.205 . 0 0 "[ ]" 1
421 1 44 LYS H 1 44 LYS QD . . 4.960 4.172 4.172 4.172 . 0 0 "[ ]" 1
422 1 44 LYS H 1 45 GLY H . . 4.300 2.555 2.555 2.555 . 0 0 "[ ]" 1
423 1 44 LYS H 1 62 PHE HA . . 4.200 2.107 2.107 2.107 . 0 0 "[ ]" 1
424 1 44 LYS H 1 67 PRO HA . . 5.600 5.619 5.619 5.619 0.019 1 0 "[ ]" 1
425 1 44 LYS HA 1 45 GLY HA3 . . 5.180 5.125 5.125 5.125 . 0 0 "[ ]" 1
426 1 44 LYS HA 1 67 PRO QB . . 5.300 3.417 3.417 3.417 . 0 0 "[ ]" 1
427 1 44 LYS HA 1 67 PRO HG3 . . 5.600 5.333 5.333 5.333 . 0 0 "[ ]" 1
428 1 44 LYS HA 1 67 PRO QD . . 5.700 5.628 5.628 5.628 . 0 0 "[ ]" 1
429 1 44 LYS HA 1 68 GLN QB . . 5.300 6.399 6.399 6.399 1.099 1 1 [+] 1
430 1 44 LYS QB 1 45 GLY H . . 2.710 2.407 2.407 2.407 . 0 0 "[ ]" 1
431 1 44 LYS QB 1 62 PHE QD . . 7.420 4.545 4.545 4.545 . 0 0 "[ ]" 1
432 1 44 LYS QB 1 63 CYS HA . . 5.600 4.942 4.942 4.942 . 0 0 "[ ]" 1
433 1 44 LYS QB 1 67 PRO HA . . 5.300 2.902 2.902 2.902 . 0 0 "[ ]" 1
434 1 44 LYS QB 1 67 PRO QB . . 5.300 1.974 1.974 1.974 . 0 0 "[ ]" 1
435 1 44 LYS QB 1 68 GLN QB . . 6.100 6.017 6.017 6.017 . 0 0 "[ ]" 1
436 1 44 LYS QG 1 45 GLY HA3 . . 6.180 3.467 3.467 3.467 . 0 0 "[ ]" 1
437 1 44 LYS QG 1 63 CYS H . . 5.450 6.331 6.331 6.331 0.881 1 1 [+] 1
438 1 44 LYS QG 1 64 GLY H . . 5.700 5.219 5.219 5.219 . 0 0 "[ ]" 1
439 1 44 LYS QG 1 65 ASP H . . 5.190 1.851 1.851 1.851 . 0 0 "[ ]" 1
440 1 44 LYS QG 1 66 THR H . . 5.210 3.563 3.563 3.563 . 0 0 "[ ]" 1
441 1 44 LYS QG 1 67 PRO QD . . 6.180 3.288 3.288 3.288 . 0 0 "[ ]" 1
442 1 44 LYS QG 1 68 GLN H . . 5.260 4.429 4.429 4.429 . 0 0 "[ ]" 1
443 1 44 LYS QD 1 62 PHE HA . . 5.300 5.752 5.752 5.752 0.452 1 0 "[ ]" 1
444 1 44 LYS QD 1 65 ASP HB2 . . 5.300 4.583 4.583 4.583 . 0 0 "[ ]" 1
445 1 44 LYS QD 1 67 PRO QB . . 5.300 3.117 3.117 3.117 . 0 0 "[ ]" 1
446 1 44 LYS QD 1 45 GLY HA3 . . 5.300 4.602 4.602 4.602 . 0 0 "[ ]" 1
447 1 44 LYS QD 1 67 PRO HA . . 5.600 1.980 1.980 1.980 . 0 0 "[ ]" 1
448 1 44 LYS QE 1 45 GLY HA3 . . 5.300 4.617 4.617 4.617 . 0 0 "[ ]" 1
449 1 44 LYS QE 1 63 CYS QB . . 5.500 7.934 7.934 7.934 2.434 1 1 [+] 1
450 1 44 LYS QE 1 65 ASP HA . . 5.600 4.685 4.685 4.685 . 0 0 "[ ]" 1
451 1 44 LYS QE 1 65 ASP HB3 . . 5.600 2.191 2.191 2.191 . 0 0 "[ ]" 1
452 1 45 GLY H 1 45 GLY HA2 . . 2.960 2.956 2.956 2.956 . 0 0 "[ ]" 1
453 1 45 GLY H 1 45 GLY HA3 . . 2.680 2.520 2.520 2.520 . 0 0 "[ ]" 1
454 1 45 GLY H 1 46 GLY H . . 4.100 4.099 4.099 4.099 . 0 0 "[ ]" 1
455 1 45 GLY HA2 1 46 GLY H . . 3.640 3.016 3.016 3.016 . 0 0 "[ ]" 1
456 1 45 GLY HA2 1 64 GLY QA . . 5.300 3.844 3.844 3.844 . 0 0 "[ ]" 1
457 1 45 GLY HA3 1 46 GLY H . . 3.600 2.299 2.299 2.299 . 0 0 "[ ]" 1
458 1 46 GLY H 1 46 GLY HA2 . . 2.780 2.698 2.698 2.698 . 0 0 "[ ]" 1
459 1 46 GLY H 1 60 CYS HA . . 5.100 4.590 4.590 4.590 . 0 0 "[ ]" 1
460 1 46 GLY H 1 61 ASP H . . 4.180 4.550 4.550 4.550 0.370 1 0 "[ ]" 1
461 1 46 GLY HA2 1 47 ARG H . . 3.720 2.810 2.810 2.810 . 0 0 "[ ]" 1
462 1 46 GLY HA2 1 47 ARG HA . . 4.130 4.448 4.448 4.448 0.318 1 0 "[ ]" 1
463 1 46 GLY HA2 1 59 LEU HA . . 5.600 5.649 5.649 5.649 0.049 1 0 "[ ]" 1
464 1 46 GLY HA2 1 61 ASP H . . 3.700 2.697 2.697 2.697 . 0 0 "[ ]" 1
465 1 46 GLY HA2 1 64 GLY QA . . 4.740 4.112 4.112 4.112 . 0 0 "[ ]" 1
466 1 46 GLY HA3 1 47 ARG H . . 2.800 2.446 2.446 2.446 . 0 0 "[ ]" 1
467 1 47 ARG H 1 47 ARG QB . . 3.500 2.523 2.523 2.523 . 0 0 "[ ]" 1
468 1 47 ARG H 1 47 ARG QG . . 4.300 3.309 3.309 3.309 . 0 0 "[ ]" 1
469 1 47 ARG H 1 59 LEU H . . 4.600 3.178 3.178 3.178 . 0 0 "[ ]" 1
470 1 47 ARG H 1 59 LEU QB . . 5.000 2.123 2.123 2.123 . 0 0 "[ ]" 1
471 1 47 ARG H 1 59 LEU QD . . 4.740 3.536 3.536 3.536 . 0 0 "[ ]" 1
472 1 47 ARG H 1 60 CYS HA . . 4.150 3.747 3.747 3.747 . 0 0 "[ ]" 1
473 1 47 ARG HA 1 48 CYS H . . 2.700 2.558 2.558 2.558 . 0 0 "[ ]" 1
474 1 47 ARG HA 1 60 CYS HA . . 6.650 6.247 6.247 6.247 . 0 0 "[ ]" 1
475 1 47 ARG QB 1 48 CYS H . . 4.400 2.335 2.335 2.335 . 0 0 "[ ]" 1
476 1 47 ARG QB 1 48 CYS QB . . 6.300 4.772 4.772 4.772 . 0 0 "[ ]" 1
477 1 47 ARG QB 1 59 LEU QB . . 5.300 2.101 2.101 2.101 . 0 0 "[ ]" 1
478 1 47 ARG QB 1 59 LEU QD . . 6.330 2.131 2.131 2.131 . 0 0 "[ ]" 1
479 1 47 ARG QG 1 48 CYS H . . 5.300 3.900 3.900 3.900 . 0 0 "[ ]" 1
480 1 47 ARG QG 1 59 LEU QD . . 6.330 3.607 3.607 3.607 . 0 0 "[ ]" 1
481 1 47 ARG QD 1 48 CYS QB . . 4.600 5.704 5.704 5.704 1.104 1 1 [+] 1
482 1 47 ARG QD 1 57 LYS QG . . 5.600 8.359 8.359 8.359 2.759 1 1 [+] 1
483 1 48 CYS H 1 48 CYS QB . . 3.500 3.107 3.107 3.107 . 0 0 "[ ]" 1
484 1 48 CYS H 1 49 ARG H . . 4.400 4.321 4.321 4.321 . 0 0 "[ ]" 1
485 1 48 CYS H 1 59 LEU QD . . 5.100 4.227 4.227 4.227 . 0 0 "[ ]" 1
486 1 48 CYS HA 1 49 ARG H . . 2.500 2.243 2.243 2.243 . 0 0 "[ ]" 1
487 1 48 CYS HA 1 58 CYS HA . . 5.180 3.122 3.122 3.122 . 0 0 "[ ]" 1
488 1 48 CYS QB 1 49 ARG H . . 3.700 3.220 3.220 3.220 . 0 0 "[ ]" 1
489 1 49 ARG H 1 49 ARG HA . . 2.900 2.881 2.881 2.881 . 0 0 "[ ]" 1
490 1 49 ARG H 1 49 ARG QB . . 2.800 2.180 2.180 2.180 . 0 0 "[ ]" 1
491 1 49 ARG H 1 58 CYS HA . . 4.570 3.379 3.379 3.379 . 0 0 "[ ]" 1
492 1 49 ARG H 1 59 LEU H . . 5.800 4.278 4.278 4.278 . 0 0 "[ ]" 1
493 1 49 ARG H 1 59 LEU QD . . 5.800 3.786 3.786 3.786 . 0 0 "[ ]" 1
494 1 49 ARG HA 1 50 TRP H . . 2.900 2.433 2.433 2.433 . 0 0 "[ ]" 1
495 1 49 ARG HA 1 57 LYS QG . . 5.900 6.388 6.388 6.388 0.488 1 0 "[ ]" 1
496 1 49 ARG QB 1 50 TRP H . . 3.640 2.702 2.702 2.702 . 0 0 "[ ]" 1
497 1 49 ARG QB 1 57 LYS QG . . 4.500 3.772 3.772 3.772 . 0 0 "[ ]" 1
498 1 49 ARG QB 1 59 LEU H . . 5.600 5.164 5.164 5.164 . 0 0 "[ ]" 1
499 1 49 ARG QB 1 57 LYS HA . . 5.600 4.615 4.615 4.615 . 0 0 "[ ]" 1
500 1 49 ARG HG2 1 56 VAL HB . . 5.300 4.119 4.119 4.119 . 0 0 "[ ]" 1
501 1 49 ARG HG3 1 56 VAL HB . . 5.300 3.808 3.808 3.808 . 0 0 "[ ]" 1
502 1 49 ARG HG3 1 57 LYS QG . . 5.270 4.080 4.080 4.080 . 0 0 "[ ]" 1
503 1 49 ARG QD 1 50 TRP QB . . 4.200 5.673 5.673 5.673 1.473 1 1 [+] 1
504 1 49 ARG QD 1 57 LYS QB . . 5.600 4.870 4.870 4.870 . 0 0 "[ ]" 1
505 1 49 ARG QD 1 57 LYS QG . . 5.300 2.914 2.914 2.914 . 0 0 "[ ]" 1
506 1 50 TRP H 1 50 TRP HA . . 2.950 2.695 2.695 2.695 . 0 0 "[ ]" 1
507 1 50 TRP H 1 50 TRP QB . . 3.800 2.815 2.815 2.815 . 0 0 "[ ]" 1
508 1 50 TRP H 1 56 VAL MG2 . . 4.250 3.456 3.456 3.456 . 0 0 "[ ]" 1
509 1 50 TRP HA 1 51 GLY H . . 3.650 3.554 3.554 3.554 . 0 0 "[ ]" 1
510 1 50 TRP QB 1 51 GLY H . . 4.200 1.950 1.950 1.950 . 0 0 "[ ]" 1
511 1 50 TRP QB 1 51 GLY QA . . 4.900 3.537 3.537 3.537 . 0 0 "[ ]" 1
512 1 50 TRP HE1 1 56 VAL MG2 . . 5.100 5.173 5.173 5.173 0.073 1 0 "[ ]" 1
513 1 51 GLY H 1 51 GLY QA . . 2.800 2.152 2.152 2.152 . 0 0 "[ ]" 1
514 1 51 GLY H 1 56 VAL HB . . 5.500 4.614 4.614 4.614 . 0 0 "[ ]" 1
515 1 51 GLY H 1 56 VAL MG2 . . 4.020 2.785 2.785 2.785 . 0 0 "[ ]" 1
516 1 51 GLY QA 1 52 GLN H . . 2.800 2.299 2.299 2.299 . 0 0 "[ ]" 1
517 1 51 GLY QA 1 52 GLN HB2 . . 5.300 4.351 4.351 4.351 . 0 0 "[ ]" 1
518 1 51 GLY QA 1 53 GLY QA . . 5.500 5.626 5.626 5.626 0.126 1 0 "[ ]" 1
519 1 51 GLY QA 1 55 ASN HB2 . . 5.300 2.255 2.255 2.255 . 0 0 "[ ]" 1
520 1 51 GLY QA 1 56 VAL HB . . 5.050 3.900 3.900 3.900 . 0 0 "[ ]" 1
521 1 52 GLN H 1 52 GLN HB3 . . 3.700 3.364 3.364 3.364 . 0 0 "[ ]" 1
522 1 52 GLN H 1 52 GLN QG . . 4.550 4.090 4.090 4.090 . 0 0 "[ ]" 1
523 1 52 GLN H 1 53 GLY H . . 4.400 2.974 2.974 2.974 . 0 0 "[ ]" 1
524 1 52 GLN H 1 55 ASN HB2 . . 3.700 2.432 2.432 2.432 . 0 0 "[ ]" 1
525 1 52 GLN H 1 55 ASN HB3 . . 4.450 3.588 3.588 3.588 . 0 0 "[ ]" 1
526 1 52 GLN HA 1 53 GLY H . . 3.500 2.306 2.306 2.306 . 0 0 "[ ]" 1
527 1 52 GLN HB2 1 53 GLY H . . 4.400 4.509 4.509 4.509 0.109 1 0 "[ ]" 1
528 1 53 GLY H 1 53 GLY QA . . 2.800 2.352 2.352 2.352 . 0 0 "[ ]" 1
529 1 53 GLY H 1 54 SER H . . 3.850 3.020 3.020 3.020 . 0 0 "[ ]" 1
530 1 53 GLY QA 1 54 SER H . . 2.800 2.689 2.689 2.689 . 0 0 "[ ]" 1
531 1 53 GLY QA 1 54 SER QB . . 6.180 3.485 3.485 3.485 . 0 0 "[ ]" 1
532 1 53 GLY QA 1 55 ASN HB2 . . 5.300 5.064 5.064 5.064 . 0 0 "[ ]" 1
533 1 54 SER H 1 54 SER HA . . 2.800 2.711 2.711 2.711 . 0 0 "[ ]" 1
534 1 54 SER H 1 55 ASN H . . 2.800 1.890 1.890 1.890 . 0 0 "[ ]" 1
535 1 54 SER HA 1 55 ASN H . . 3.500 2.850 2.850 2.850 . 0 0 "[ ]" 1
536 1 54 SER QB 1 55 ASN H . . 6.180 3.925 3.925 3.925 . 0 0 "[ ]" 1
537 1 55 ASN H 1 55 ASN HB2 . . 3.000 2.207 2.207 2.207 . 0 0 "[ ]" 1
538 1 55 ASN H 1 55 ASN HB3 . . 3.800 3.184 3.184 3.184 . 0 0 "[ ]" 1
539 1 55 ASN H 1 55 ASN HD21 . . 4.260 3.581 3.581 3.581 . 0 0 "[ ]" 1
540 1 55 ASN HA 1 56 VAL H . . 3.700 3.653 3.653 3.653 . 0 0 "[ ]" 1
541 1 55 ASN HB2 1 55 ASN HD21 . . 3.500 2.211 2.211 2.211 . 0 0 "[ ]" 1
542 1 55 ASN HB2 1 56 VAL H . . 5.270 2.850 2.850 2.850 . 0 0 "[ ]" 1
543 1 55 ASN HB3 1 56 VAL H . . 4.300 2.498 2.498 2.498 . 0 0 "[ ]" 1
544 1 56 VAL H 1 56 VAL HA . . 2.950 2.929 2.929 2.929 . 0 0 "[ ]" 1
545 1 56 VAL H 1 56 VAL HB . . 3.800 3.652 3.652 3.652 . 0 0 "[ ]" 1
546 1 56 VAL H 1 56 VAL MG1 . . 4.600 2.608 2.608 2.608 . 0 0 "[ ]" 1
547 1 56 VAL H 1 56 VAL MG2 . . 4.300 1.919 1.919 1.919 . 0 0 "[ ]" 1
548 1 56 VAL HA 1 57 LYS H . . 3.600 2.805 2.805 2.805 . 0 0 "[ ]" 1
549 1 56 VAL HB 1 57 LYS H . . 4.100 1.989 1.989 1.989 . 0 0 "[ ]" 1
550 1 56 VAL HB 1 57 LYS QG . . 5.300 3.592 3.592 3.592 . 0 0 "[ ]" 1
551 1 56 VAL MG1 1 57 LYS H . . 5.200 3.659 3.659 3.659 . 0 0 "[ ]" 1
552 1 56 VAL MG2 1 57 LYS H . . 4.900 2.727 2.727 2.727 . 0 0 "[ ]" 1
553 1 57 LYS H 1 57 LYS HA . . 2.950 2.923 2.923 2.923 . 0 0 "[ ]" 1
554 1 57 LYS H 1 57 LYS QB . . 3.500 3.165 3.165 3.165 . 0 0 "[ ]" 1
555 1 57 LYS H 1 57 LYS QD . . 4.840 3.263 3.263 3.263 . 0 0 "[ ]" 1
556 1 57 LYS H 1 58 CYS HA . . 5.380 4.738 4.738 4.738 . 0 0 "[ ]" 1
557 1 57 LYS HA 1 58 CYS H . . 2.500 2.433 2.433 2.433 . 0 0 "[ ]" 1
558 1 57 LYS QB 1 58 CYS H . . 4.300 2.540 2.540 2.540 . 0 0 "[ ]" 1
559 1 57 LYS QE 1 57 LYS QG . . 3.200 2.115 2.115 2.115 . 0 0 "[ ]" 1
560 1 57 LYS QG 1 59 LEU QB . . 4.800 5.222 5.222 5.222 0.422 1 0 "[ ]" 1
561 1 57 LYS QG 1 59 LEU QD . . 3.650 3.398 3.398 3.398 . 0 0 "[ ]" 1
562 1 57 LYS QD 1 58 CYS H . . 5.210 5.120 5.120 5.120 . 0 0 "[ ]" 1
563 1 57 LYS QE 1 59 LEU QD . . 5.860 3.819 3.819 3.819 . 0 0 "[ ]" 1
564 1 58 CYS H 1 58 CYS HA . . 2.870 2.888 2.888 2.888 0.018 1 0 "[ ]" 1
565 1 58 CYS H 1 58 CYS QB . . 3.400 2.289 2.289 2.289 . 0 0 "[ ]" 1
566 1 58 CYS H 1 59 LEU H . . 4.600 4.561 4.561 4.561 . 0 0 "[ ]" 1
567 1 58 CYS HA 1 59 LEU H . . 2.500 2.272 2.272 2.272 . 0 0 "[ ]" 1
568 1 58 CYS HA 1 59 LEU QB . . 5.180 4.243 4.243 4.243 . 0 0 "[ ]" 1
569 1 58 CYS QB 1 59 LEU H . . 4.300 3.707 3.707 3.707 . 0 0 "[ ]" 1
570 1 58 CYS QB 1 59 LEU HA . . 4.700 4.635 4.635 4.635 . 0 0 "[ ]" 1
571 1 59 LEU H 1 59 LEU HA . . 2.980 2.924 2.924 2.924 . 0 0 "[ ]" 1
572 1 59 LEU H 1 59 LEU QB . . 3.400 2.276 2.276 2.276 . 0 0 "[ ]" 1
573 1 59 LEU H 1 59 LEU HG . . 4.000 3.404 3.404 3.404 . 0 0 "[ ]" 1
574 1 59 LEU H 1 59 LEU QD . . 3.810 3.086 3.086 3.086 . 0 0 "[ ]" 1
575 1 59 LEU H 1 60 CYS H . . 4.400 4.510 4.510 4.510 0.110 1 0 "[ ]" 1
576 1 59 LEU H 1 60 CYS HA . . 5.430 5.135 5.135 5.135 . 0 0 "[ ]" 1
577 1 59 LEU HA 1 60 CYS H . . 2.500 2.217 2.217 2.217 . 0 0 "[ ]" 1
578 1 59 LEU HA 1 60 CYS HA . . 4.900 4.389 4.389 4.389 . 0 0 "[ ]" 1
579 1 59 LEU QB 1 60 CYS H . . 3.540 3.171 3.171 3.171 . 0 0 "[ ]" 1
580 1 59 LEU QB 1 60 CYS HA . . 5.250 4.055 4.055 4.055 . 0 0 "[ ]" 1
581 1 59 LEU QB 1 61 ASP H . . 6.090 4.713 4.713 4.713 . 0 0 "[ ]" 1
582 1 59 LEU QB 1 61 ASP QB . . 6.200 4.303 4.303 4.303 . 0 0 "[ ]" 1
583 1 59 LEU QB 1 63 CYS QB . . 5.600 6.890 6.890 6.890 1.290 1 1 [+] 1
584 1 59 LEU QB 1 64 GLY QA . . 5.600 6.911 6.911 6.911 1.311 1 1 [+] 1
585 1 59 LEU QB 1 63 CYS H . . 5.800 7.874 7.874 7.874 2.074 1 1 [+] 1
586 1 59 LEU QD 1 60 CYS H . . 6.330 3.590 3.590 3.590 . 0 0 "[ ]" 1
587 1 60 CYS H 1 60 CYS HA . . 3.040 2.899 2.899 2.899 . 0 0 "[ ]" 1
588 1 60 CYS H 1 60 CYS QB . . 3.000 2.653 2.653 2.653 . 0 0 "[ ]" 1
589 1 60 CYS HA 1 61 ASP H . . 3.200 2.223 2.223 2.223 . 0 0 "[ ]" 1
590 1 60 CYS HA 1 61 ASP HA . . 4.830 4.366 4.366 4.366 . 0 0 "[ ]" 1
591 1 60 CYS HA 1 61 ASP QB . . 4.850 4.119 4.119 4.119 . 0 0 "[ ]" 1
592 1 60 CYS QB 1 61 ASP H . . 4.300 3.689 3.689 3.689 . 0 0 "[ ]" 1
593 1 61 ASP H 1 61 ASP HA . . 2.900 2.912 2.912 2.912 0.012 1 0 "[ ]" 1
594 1 61 ASP H 1 61 ASP QB . . 3.300 2.537 2.537 2.537 . 0 0 "[ ]" 1
595 1 61 ASP HA 1 62 PHE H . . 3.150 2.342 2.342 2.342 . 0 0 "[ ]" 1
596 1 61 ASP HA 1 63 CYS H . . 4.700 3.797 3.797 3.797 . 0 0 "[ ]" 1
597 1 61 ASP QB 1 62 PHE HA . . 5.020 4.798 4.798 4.798 . 0 0 "[ ]" 1
598 1 62 PHE H 1 62 PHE HA . . 2.940 2.747 2.747 2.747 . 0 0 "[ ]" 1
599 1 62 PHE H 1 62 PHE HB2 . . 3.300 2.302 2.302 2.302 . 0 0 "[ ]" 1
600 1 62 PHE H 1 62 PHE HB3 . . 4.000 3.459 3.459 3.459 . 0 0 "[ ]" 1
601 1 62 PHE H 1 62 PHE QD . . 5.670 1.940 1.940 1.940 . 0 0 "[ ]" 1
602 1 62 PHE H 1 63 CYS H . . 3.100 2.770 2.770 2.770 . 0 0 "[ ]" 1
603 1 62 PHE HA 1 63 CYS H . . 3.680 3.471 3.471 3.471 . 0 0 "[ ]" 1
604 1 62 PHE HB2 1 63 CYS HA . . 4.730 4.315 4.315 4.315 . 0 0 "[ ]" 1
605 1 62 PHE HB2 1 63 CYS QB . . 5.700 4.535 4.535 4.535 . 0 0 "[ ]" 1
606 1 62 PHE HB3 1 63 CYS H . . 4.800 3.974 3.974 3.974 . 0 0 "[ ]" 1
607 1 62 PHE HB3 1 67 PRO QB . . 5.600 4.960 4.960 4.960 . 0 0 "[ ]" 1
608 1 63 CYS H 1 63 CYS HA . . 2.990 2.754 2.754 2.754 . 0 0 "[ ]" 1
609 1 63 CYS H 1 63 CYS QB . . 3.080 2.041 2.041 2.041 . 0 0 "[ ]" 1
610 1 63 CYS H 1 64 GLY H . . 4.400 3.132 3.132 3.132 . 0 0 "[ ]" 1
611 1 63 CYS HA 1 64 GLY H . . 3.600 3.633 3.633 3.633 0.033 1 0 "[ ]" 1
612 1 63 CYS QB 1 64 GLY H . . 2.840 1.878 1.878 1.878 . 0 0 "[ ]" 1
613 1 64 GLY H 1 64 GLY QA . . 2.800 2.160 2.160 2.160 . 0 0 "[ ]" 1
614 1 64 GLY H 1 65 ASP H . . 4.900 4.201 4.201 4.201 . 0 0 "[ ]" 1
615 1 64 GLY QA 1 65 ASP H . . 2.800 2.274 2.274 2.274 . 0 0 "[ ]" 1
616 1 65 ASP H 1 65 ASP HA . . 3.000 2.891 2.891 2.891 . 0 0 "[ ]" 1
617 1 65 ASP H 1 65 ASP HB2 . . 3.300 2.765 2.765 2.765 . 0 0 "[ ]" 1
618 1 65 ASP H 1 65 ASP HB3 . . 3.700 3.253 3.253 3.253 . 0 0 "[ ]" 1
619 1 65 ASP HA 1 66 THR H . . 3.600 2.938 2.938 2.938 . 0 0 "[ ]" 1
620 1 66 THR H 1 66 THR HA . . 3.000 2.858 2.858 2.858 . 0 0 "[ ]" 1
621 1 66 THR H 1 66 THR HB . . 4.000 3.490 3.490 3.490 . 0 0 "[ ]" 1
622 1 66 THR H 1 67 PRO QD . . 4.390 4.067 4.067 4.067 . 0 0 "[ ]" 1
623 1 66 THR H 1 68 GLN H . . 5.600 4.978 4.978 4.978 . 0 0 "[ ]" 1
624 1 66 THR HA 1 67 PRO QD . . 4.720 1.849 1.849 1.849 . 0 0 "[ ]" 1
625 1 66 THR HB 1 67 PRO HA . . 5.200 5.097 5.097 5.097 . 0 0 "[ ]" 1
626 1 66 THR HB 1 67 PRO QD . . 3.500 3.398 3.398 3.398 . 0 0 "[ ]" 1
627 1 66 THR HB 1 68 GLN HA . . 4.590 4.254 4.254 4.254 . 0 0 "[ ]" 1
628 1 66 THR MG 1 68 GLN H . . 6.330 4.938 4.938 4.938 . 0 0 "[ ]" 1
629 1 67 PRO QB 1 67 PRO QD . . 3.300 3.046 3.046 3.046 . 0 0 "[ ]" 1
630 1 67 PRO QB 1 68 GLN QB . . 5.300 4.237 4.237 4.237 . 0 0 "[ ]" 1
631 1 68 GLN H 1 68 GLN HA . . 2.800 2.186 2.186 2.186 . 0 0 "[ ]" 1
632 1 68 GLN H 1 68 GLN QB . . 2.900 2.839 2.839 2.839 . 0 0 "[ ]" 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 44
_Distance_constraint_stats_list.Viol_count 24
_Distance_constraint_stats_list.Viol_total 95.609
_Distance_constraint_stats_list.Viol_max 15.337
_Distance_constraint_stats_list.Viol_rms 3.7757
_Distance_constraint_stats_list.Viol_average_all_restraints 2.1729
_Distance_constraint_stats_list.Viol_average_violations_only 3.9837
_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 3 GLU 24.954 15.337 1 1 [+]
1 4 ILE 41.936 13.940 1 1 [+]
1 6 ALA 2.144 2.144 1 1 [+]
1 7 GLN 0.000 0.000 . 0 "[ ]"
1 10 GLU 0.000 0.000 . 0 "[ ]"
1 11 CYS 0.000 0.000 . 0 "[ ]"
1 12 LEU 0.000 0.000 . 0 "[ ]"
1 13 LYS 9.293 7.639 1 1 [+]
1 14 GLU 17.142 9.617 1 1 [+]
1 15 TYR 22.585 15.337 1 1 [+]
1 17 GLY 13.940 13.940 1 1 [+]
1 18 ASP 0.916 0.916 1 1 [+]
1 21 PHE 0.040 0.040 1 0 "[ ]"
1 23 PHE 11.893 6.942 1 1 [+]
1 24 CYS 1.385 0.980 1 1 [+]
1 33 CYS 0.406 0.406 1 0 "[ ]"
1 36 ARG 1.468 0.750 1 1 [+]
1 37 CYS 0.000 0.000 . 0 "[ ]"
1 40 ASN 0.000 0.000 . 0 "[ ]"
1 41 LYS 0.000 0.000 . 0 "[ ]"
1 43 ALA 0.000 0.000 . 0 "[ ]"
1 44 LYS 2.267 2.267 1 1 [+]
1 45 GLY 0.000 0.000 . 0 "[ ]"
1 47 ARG 0.709 0.709 1 1 [+]
1 50 TRP 0.000 0.000 . 0 "[ ]"
1 51 GLY 0.000 0.000 . 0 "[ ]"
1 52 GLN 6.982 6.942 1 1 [+]
1 57 LYS 16.355 7.566 1 1 [+]
1 58 CYS 0.980 0.980 1 1 [+]
1 60 CYS 3.285 3.285 1 1 [+]
1 61 ASP 6.261 3.789 1 1 [+]
1 62 PHE 1.647 1.223 1 1 [+]
1 63 CYS 2.267 2.267 1 1 [+]
1 64 GLY 2.363 1.654 1 1 [+]
1 65 ASP 0.000 0.000 . 0 "[ ]"
1 68 GLN 0.000 0.000 . 0 "[ ]"
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 4 ILE HB 1 13 LYS QB . . 5.500 13.139 13.139 13.139 7.639 1 1 [+] 2
2 1 4 ILE HB 1 17 GLY QA . . 5.500 19.440 19.440 19.440 13.940 1 1 [+] 2
3 1 4 ILE MD 1 57 LYS QB . . 6.530 14.096 14.096 14.096 7.566 1 1 [+] 2
4 1 6 ALA MB 1 57 LYS QE . . 6.530 8.674 8.674 8.674 2.144 1 1 [+] 2
5 1 10 GLU QB 1 12 LEU QD . . 6.530 3.301 3.301 3.301 . 0 0 "[ ]" 2
6 1 11 CYS HB3 1 63 CYS HA . . 5.500 5.307 5.307 5.307 . 0 0 "[ ]" 2
7 1 12 LEU HG 1 47 ARG QB . . 5.500 3.478 3.478 3.478 . 0 0 "[ ]" 2
8 1 15 TYR QB 1 61 ASP QB . . 5.500 6.593 6.593 6.593 1.093 1 1 [+] 2
9 1 15 TYR QB 1 62 PHE QD . . 7.620 8.044 8.044 8.044 0.424 1 0 "[ ]" 2
10 1 15 TYR QB 1 36 ARG QD . . 5.500 6.218 6.218 6.218 0.718 1 1 [+] 2
11 1 15 TYR QE 1 43 ALA MB . . 8.660 6.879 6.879 6.879 . 0 0 "[ ]" 2
12 1 18 ASP QB 1 23 PHE QB . . 5.500 6.416 6.416 6.416 0.916 1 1 [+] 2
13 1 18 ASP QB 1 36 ARG QD . . 5.500 3.402 3.402 3.402 . 0 0 "[ ]" 2
14 1 21 PHE HA 1 52 GLN HB2 . . 5.500 5.540 5.540 5.540 0.040 1 0 "[ ]" 2
15 1 21 PHE QB 1 51 GLY QA . . 5.500 4.091 4.091 4.091 . 0 0 "[ ]" 2
16 1 21 PHE QB 1 50 TRP QB . . 5.500 3.770 3.770 3.770 . 0 0 "[ ]" 2
17 1 23 PHE QB 1 33 CYS QB . . 5.500 2.991 2.991 2.991 . 0 0 "[ ]" 2
18 1 23 PHE QB 1 58 CYS QB . . 5.500 4.595 4.595 4.595 . 0 0 "[ ]" 2
19 1 23 PHE QB 1 36 ARG QD . . 5.500 6.250 6.250 6.250 0.750 1 1 [+] 2
20 1 23 PHE QB 1 60 CYS QB . . 5.500 8.785 8.785 8.785 3.285 1 1 [+] 2
21 1 24 CYS QB 1 58 CYS QB . . 5.500 6.480 6.480 6.480 0.980 1 1 [+] 2
22 1 40 ASN QB 1 60 CYS QB . . 5.500 3.665 3.665 3.665 . 0 0 "[ ]" 2
23 1 40 ASN QD 1 60 CYS QB . . 5.500 3.973 3.973 3.973 . 0 0 "[ ]" 2
24 1 41 LYS QB 1 62 PHE QE . . 7.620 5.181 5.181 5.181 . 0 0 "[ ]" 2
25 1 44 LYS QB 1 62 PHE HB3 . . 5.500 4.506 4.506 4.506 . 0 0 "[ ]" 2
26 1 44 LYS QD 1 63 CYS QB . . 5.500 7.767 7.767 7.767 2.267 1 1 [+] 2
27 1 44 LYS QD 1 68 GLN QB . . 5.500 4.460 4.460 4.460 . 0 0 "[ ]" 2
28 1 45 GLY HA3 1 65 ASP HB2 . . 5.500 4.564 4.564 4.564 . 0 0 "[ ]" 2
29 1 21 PHE H 1 51 GLY QA . . 5.500 3.631 3.631 3.631 . 0 0 "[ ]" 2
30 1 3 GLU QB 1 14 GLU QG . . 6.380 15.997 15.997 15.997 9.617 1 1 [+] 2
31 1 3 GLU QB 1 15 TYR HA . . 5.500 20.837 20.837 20.837 15.337 1 1 [+] 2
32 1 4 ILE HB 1 14 GLU QG . . 6.380 12.527 12.527 12.527 6.147 1 1 [+] 2
33 1 4 ILE MD 1 57 LYS QG . . 6.530 13.175 13.175 13.175 6.645 1 1 [+] 2
34 1 7 GLN QB 1 10 GLU QB . . 5.500 2.599 2.599 2.599 . 0 0 "[ ]" 2
35 1 7 GLN QB 1 10 GLU QG . . 6.380 2.522 2.522 2.522 . 0 0 "[ ]" 2
36 1 14 GLU QG 1 61 ASP QB . . 6.380 7.758 7.758 7.758 1.378 1 1 [+] 2
37 1 15 TYR HA 1 61 ASP QB . . 5.500 9.289 9.289 9.289 3.789 1 1 [+] 2
38 1 15 TYR QD 1 62 PHE HZ . . 7.640 8.863 8.863 8.863 1.223 1 1 [+] 2
39 1 23 PHE HZ 1 52 GLN QG . . 6.380 13.322 13.322 13.322 6.942 1 1 [+] 2
40 1 33 CYS QB 1 36 ARG HB3 . . 5.500 4.401 4.401 4.401 . 0 0 "[ ]" 2
41 1 33 CYS QB 1 37 CYS QB . . 5.500 3.982 3.982 3.982 . 0 0 "[ ]" 2
42 1 13 LYS H 1 64 GLY QA . . 5.500 7.154 7.154 7.154 1.654 1 1 [+] 2
43 1 24 CYS H 1 33 CYS H . . 5.500 5.906 5.906 5.906 0.406 1 0 "[ ]" 2
44 1 47 ARG HE 1 64 GLY QA . . 5.500 6.209 6.209 6.209 0.709 1 1 [+] 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 13
_Distance_constraint_stats_list.Viol_count 11
_Distance_constraint_stats_list.Viol_total 27.864
_Distance_constraint_stats_list.Viol_max 6.808
_Distance_constraint_stats_list.Viol_rms 2.7871
_Distance_constraint_stats_list.Viol_average_all_restraints 2.1434
_Distance_constraint_stats_list.Viol_average_violations_only 2.5331
_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 31 THR 0.872 0.872 1 1 [+]
1 32 ILE 0.000 0.000 . 0 "[ ]"
1 33 CYS 0.000 0.000 . 0 "[ ]"
1 34 TYR 0.479 0.479 1 0 "[ ]"
1 35 THR 0.872 0.872 1 1 [+]
1 36 ARG 0.564 0.564 1 1 [+]
1 37 CYS 0.000 0.000 . 0 "[ ]"
1 38 ARG 0.535 0.479 1 0 "[ ]"
1 39 GLU 0.564 0.564 1 1 [+]
1 41 LYS 0.056 0.056 1 0 "[ ]"
1 46 GLY 11.003 5.657 1 1 [+]
1 47 ARG 0.530 0.339 1 0 "[ ]"
1 48 CYS 13.057 6.808 1 1 [+]
1 49 ARG 1.304 1.304 1 1 [+]
1 57 LYS 1.304 1.304 1 1 [+]
1 58 CYS 13.057 6.808 1 1 [+]
1 59 LEU 0.530 0.339 1 0 "[ ]"
1 60 CYS 11.003 5.657 1 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 31 THR O 1 35 THR H . . 1.800 2.672 2.672 2.672 0.872 1 1 [+] 3
2 1 32 ILE O 1 36 ARG H . . 1.800 1.792 1.792 1.792 . 0 0 "[ ]" 3
3 1 33 CYS O 1 37 CYS H . . 1.800 1.751 1.751 1.751 . 0 0 "[ ]" 3
4 1 34 TYR O 1 38 ARG H . . 1.800 2.279 2.279 2.279 0.479 1 0 "[ ]" 3
5 1 36 ARG O 1 39 GLU H . . 1.800 2.364 2.364 2.364 0.564 1 1 [+] 3
6 1 38 ARG O 1 41 LYS H . . 1.800 1.856 1.856 1.856 0.056 1 0 "[ ]" 3
7 1 46 GLY H 1 60 CYS O . . 1.800 7.457 7.457 7.457 5.657 1 1 [+] 3
8 1 46 GLY O 1 60 CYS H . . 1.800 7.145 7.145 7.145 5.345 1 1 [+] 3
9 1 47 ARG H 1 59 LEU O . . 1.800 2.139 2.139 2.139 0.339 1 0 "[ ]" 3
10 1 47 ARG O 1 59 LEU H . . 1.800 1.991 1.991 1.991 0.191 1 0 "[ ]" 3
11 1 48 CYS H 1 58 CYS O . . 1.800 8.049 8.049 8.049 6.249 1 1 [+] 3
12 1 48 CYS O 1 58 CYS H . . 1.800 8.608 8.608 8.608 6.808 1 1 [+] 3
13 1 49 ARG H 1 57 LYS O . . 1.800 3.104 3.104 3.104 1.304 1 1 [+] 3
stop_
save_
Contact the webmaster for help, if required. Monday, June 24, 2024 11:30:19 AM GMT (wattos1)