NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
485442 |
2k43   |
15783 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2k43
save_dihedral_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 201
_TA_constraint_stats_list.Viol_count 2490
_TA_constraint_stats_list.Viol_total 366784.91
_TA_constraint_stats_list.Viol_max 141.25
_TA_constraint_stats_list.Viol_rms 8.79
_TA_constraint_stats_list.Viol_average_all_restraints 4.56
_TA_constraint_stats_list.Viol_average_violations_only 7.37
_TA_constraint_stats_list.Cutoff_violation_report 5.00
_TA_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * ID of the restraint list.
* 3 * Number of restraints in list.
* 4 * Number of violated restraints (each model violation is used).
* 5 * Sum of violations in degrees.
* 6 * Maximum violation of a restraint without averaging in any way.
* 7 * Rms of violations over all restraints.
* 8 * Average violation over all restraints.
* 9 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
Threshold for reporting violations (degrees) in the last columns of the next table.
* 10 * This tag.
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
* 2 * Torsion angle name where available.
* 3 * First atom's:
* 4 * Chain identifier (can be absent if none defined)
* 5 * Residue number
* 6 * Residue name
* 7 * Name of (pseudo-)atom
* 8 * Second thru fourth atom's identifiers occupy columns 7 thru 18.
* 19 * Lower bound (degrees)
* 20 * Upper bound (degrees)
* 21 * Average angle in ensemble of models
* 22 * Minimum angle in ensemble of models (counter clockwise from range)
* 23 * Maximum angle in ensemble of models (clockwise from range)
* 24 * Maximum violation (without any averaging)
* 25 * Model number with the maximum violation
* 26 * Number of models with a violation above cutoff
* 27 * List of models with a violation above cutoff. See description above.
* 28 * Administrative tag
* 29 * Administrative tag
;
loop_
_TA_constraint_stats.Restraint_ID
_TA_constraint_stats.Torsion_angle_name
_TA_constraint_stats.Entity_assembly_ID_1
_TA_constraint_stats.Comp_index_ID_1
_TA_constraint_stats.Comp_ID_1
_TA_constraint_stats.Atom_ID_1
_TA_constraint_stats.Entity_assembly_ID_2
_TA_constraint_stats.Comp_index_ID_2
_TA_constraint_stats.Comp_ID_2
_TA_constraint_stats.Atom_ID_2
_TA_constraint_stats.Entity_assembly_ID_3
_TA_constraint_stats.Comp_index_ID_3
_TA_constraint_stats.Comp_ID_3
_TA_constraint_stats.Atom_ID_3
_TA_constraint_stats.Entity_assembly_ID_4
_TA_constraint_stats.Comp_index_ID_4
_TA_constraint_stats.Comp_ID_4
_TA_constraint_stats.Atom_ID_4
_TA_constraint_stats.Angle_lower_bound_val
_TA_constraint_stats.Angle_upper_bound_val
_TA_constraint_stats.Angle_average
_TA_constraint_stats.Angle_minimum
_TA_constraint_stats.Angle_maximum
_TA_constraint_stats.Max_violation
_TA_constraint_stats.Max_violation_model_number
_TA_constraint_stats.Over_cutoff_violation_count
_TA_constraint_stats.Over_cutoff_violation_per_model
1 . 1 2 LYS C 1 3 LYS N 1 3 LYS CA 1 3 LYS C -157.62 -77.12 -130.23 -161.07 -162.16 8.03 15 5 "[ * 1 * +- * 2]"
2 . 1 4 PRO C 1 5 LYS N 1 5 LYS CA 1 5 LYS C -133.66 -56.98 -94.30 -80.26 -83.26 . . 0 "[ . 1 . 2]"
3 . 1 5 LYS C 1 6 LEU N 1 6 LEU CA 1 6 LEU C -135.19 -98.91 -102.96 -101.88 -104.14 1.48 7 0 "[ . 1 . 2]"
4 . 1 6 LEU C 1 7 LEU N 1 7 LEU CA 1 7 LEU C -123.59 -96.85 -94.96 -107.54 -83.73 13.12 17 2 "[ . 1- . + 2]"
5 . 1 7 LEU C 1 8 TYR N 1 8 TYR CA 1 8 TYR C -127.52 -89.44 -110.88 -130.75 -83.26 6.18 17 1 "[ . 1 . + 2]"
6 . 1 8 TYR C 1 9 CYS N 1 9 CYS CA 1 9 CYS C -119.40 -84.90 -117.23 -123.47 -124.48 10.85 5 10 "[* **+* * -**. *]"
7 . 1 9 CYS C 1 10 SER N 1 10 SER CA 1 10 SER C -115.25 -88.69 -118.81 -148.16 -66.77 32.91 20 17 "[****** *****-****+]"
8 . 1 10 SER C 1 11 ASN N 1 11 ASN CA 1 11 ASN C -96.41 -82.23 -83.34 -105.00 -67.46 14.77 18 6 "[* . ** 1- . *+ 2]"
9 . 1 11 ASN C 1 12 GLY N 1 12 GLY CA 1 12 GLY C -142.49 -70.65 -134.24 -162.77 -56.01 20.28 2 13 "[ +**** * ***- * **]"
10 . 1 13 GLY C 1 14 HIS N 1 14 HIS CA 1 14 HIS C -122.60 -60.50 -131.38 -134.59 -135.20 13.67 16 18 "[********** ** *+**-*]"
11 . 1 14 HIS C 1 15 PHE N 1 15 PHE CA 1 15 PHE C -155.53 -92.57 -132.90 -144.93 -87.87 4.70 11 0 "[ . 1 . 2]"
12 . 1 15 PHE C 1 16 LEU N 1 16 LEU CA 1 16 LEU C -132.76 -97.22 -81.66 -84.89 -88.68 21.34 9 20 [********+***-*******]
13 . 1 16 LEU C 1 17 ARG N 1 17 ARG CA 1 17 ARG C -125.68 -89.76 -128.99 -127.27 -128.42 6.66 9 6 "[* *. *+1 - *]"
14 . 1 17 ARG C 1 18 ILE N 1 18 ILE CA 1 18 ILE C -128.37 -98.67 -94.44 -98.10 -91.49 7.18 18 8 "[- .** 1* **.* + 2]"
15 . 1 18 ILE C 1 19 LEU N 1 19 LEU CA 1 19 LEU C -136.38 -105.50 -115.73 -116.21 -119.52 1.19 9 0 "[ . 1 . 2]"
16 . 1 19 LEU C 1 20 PRO N 1 20 PRO CA 1 20 PRO C -130.99 -80.09 -74.02 -74.61 -75.55 8.91 20 17 "[ ***. *-***********+]"
17 . 1 23 THR C 1 24 VAL N 1 24 VAL CA 1 24 VAL C -132.06 -93.68 -117.75 -93.63 -100.79 2.43 10 0 "[ . 1 . 2]"
18 . 1 24 VAL C 1 25 ASP N 1 25 ASP CA 1 25 ASP C -123.13 -101.97 -132.67 -136.66 -128.66 13.53 3 20 [**+*******-*********]
19 . 1 26 GLY C 1 27 THR N 1 27 THR CA 1 27 THR C -167.98 -124.80 -146.00 -144.61 -145.07 . . 0 "[ . 1 . 2]"
20 . 1 27 THR C 1 28 ARG N 1 28 ARG CA 1 28 ARG C -120.22 -83.10 -88.78 -84.15 -85.38 1.51 9 0 "[ . 1 . 2]"
21 . 1 28 ARG C 1 29 ASP N 1 29 ASP CA 1 29 ASP C -140.48 -107.02 -144.71 -142.44 -145.99 9.05 14 15 "[* **.*** 1** +****-*]"
22 . 1 29 ASP C 1 30 ARG N 1 30 ARG CA 1 30 ARG C -126.43 -87.15 -110.35 -103.59 -121.46 4.88 5 0 "[ . 1 . 2]"
23 . 1 32 ASP C 1 33 GLN N 1 33 GLN CA 1 33 GLN C -101.26 -67.88 -98.87 -66.20 -97.04 12.04 15 11 "[* **.* * * + -***]"
24 . 1 34 HIS C 1 35 ILE N 1 35 ILE CA 1 35 ILE C -87.35 -59.73 -89.30 -84.78 -87.48 4.68 15 0 "[ . 1 . 2]"
25 . 1 35 ILE C 1 36 GLN N 1 36 GLN CA 1 36 GLN C -118.39 -93.37 -104.00 -96.20 -100.77 3.46 20 0 "[ . 1 . 2]"
26 . 1 36 GLN C 1 37 LEU N 1 37 LEU CA 1 37 LEU C -113.28 -64.78 -113.56 -116.48 -109.19 3.20 20 0 "[ . 1 . 2]"
27 . 1 37 LEU C 1 38 GLN N 1 38 GLN CA 1 38 GLN C -122.46 -93.08 -93.58 -92.70 -92.75 4.28 14 0 "[ . 1 . 2]"
28 . 1 38 GLN C 1 39 LEU N 1 39 LEU CA 1 39 LEU C -116.00 -89.26 -107.38 -114.92 -116.19 1.97 15 0 "[ . 1 . 2]"
29 . 1 39 LEU C 1 40 SER N 1 40 SER CA 1 40 SER C -107.84 -90.60 -109.61 -109.84 -110.32 6.33 20 1 "[ . 1 . +]"
30 . 1 40 SER C 1 41 ALA N 1 41 ALA CA 1 41 ALA C -154.11 -117.47 -113.88 -116.70 -110.92 6.55 17 6 "[** .* -1 . + *]"
31 . 1 41 ALA C 1 42 GLU N 1 42 GLU CA 1 42 GLU C -115.17 -79.07 -98.25 -116.15 -68.77 10.30 16 1 "[ . 1 .+ 2]"
32 . 1 42 GLU C 1 43 SER N 1 43 SER CA 1 43 SER C -109.69 -87.75 -107.67 -114.86 -80.31 7.44 16 2 "[ . 1 -.+ 2]"
33 . 1 43 SER C 1 44 VAL N 1 44 VAL CA 1 44 VAL C -74.93 -58.59 -61.59 -60.75 -61.40 6.25 16 1 "[ . 1 .+ 2]"
34 . 1 46 GLU C 1 47 VAL N 1 47 VAL CA 1 47 VAL C -117.87 -97.31 -115.24 -121.16 -108.69 3.29 11 0 "[ . 1 . 2]"
35 . 1 47 VAL C 1 48 TYR N 1 48 TYR CA 1 48 TYR C -136.66 -121.38 -117.78 -117.21 -117.22 5.91 19 3 "[ . *1 - . +2]"
36 . 1 48 TYR C 1 49 ILE N 1 49 ILE CA 1 49 ILE C -140.98 -98.14 -100.82 -111.43 -96.12 2.02 14 0 "[ . 1 . 2]"
37 . 1 49 ILE C 1 50 LYS N 1 50 LYS CA 1 50 LYS C -121.57 -99.41 -119.66 -126.03 -108.52 4.46 5 0 "[ . 1 . 2]"
38 . 1 50 LYS C 1 51 SER N 1 51 SER CA 1 51 SER C -118.67 -92.89 -81.69 -80.50 -81.27 13.83 11 20 [**********+********-]
39 . 1 51 SER C 1 52 THR N 1 52 THR CA 1 52 THR C -130.74 -85.46 -77.75 -77.54 -77.85 10.30 19 18 "[***** ***1*****-**+*]"
40 . 1 52 THR C 1 53 GLU N 1 53 GLU CA 1 53 GLU C -84.84 -65.92 -91.28 -94.81 -87.92 9.97 11 16 "[***** * *1+*-***** *]"
41 . 1 53 GLU C 1 54 THR N 1 54 THR CA 1 54 THR C -101.28 -65.06 -114.94 -114.14 -114.44 17.47 20 20 [*-*****************+]
42 . 1 54 THR C 1 55 GLY N 1 55 GLY CA 1 55 GLY C -131.99 -95.19 -90.79 -93.98 -86.23 8.96 6 6 "[* .+ 1 - ** *]"
43 . 1 55 GLY C 1 56 GLN N 1 56 GLN CA 1 56 GLN C 78.07 114.93 153.58 154.92 153.95 42.66 10 20 [*********+*-********]
44 . 1 56 GLN C 1 57 TYR N 1 57 TYR CA 1 57 TYR C -138.14 -84.98 -102.12 -99.01 -102.96 . . 0 "[ . 1 . 2]"
45 . 1 58 LEU C 1 59 ALA N 1 59 ALA CA 1 59 ALA C -136.79 -94.35 -127.65 -138.40 -138.49 4.26 7 0 "[ . 1 . 2]"
46 . 1 59 ALA C 1 60 MET N 1 60 MET CA 1 60 MET C -130.76 -88.32 -83.36 -84.79 -86.07 9.53 12 11 "[ * ** -**+* * **2]"
47 . 1 60 MET C 1 61 ASP N 1 61 ASP CA 1 61 ASP C -133.18 -99.52 -107.79 -108.35 -113.27 2.91 19 0 "[ . 1 . 2]"
48 . 1 63 ASP C 1 64 GLY N 1 64 GLY CA 1 64 GLY C -110.43 -95.43 -101.25 -97.02 -101.58 3.92 1 0 "[ . 1 . 2]"
49 . 1 65 LEU C 1 66 LEU N 1 66 LEU CA 1 66 LEU C -137.50 -87.84 -117.40 -139.50 -91.39 2.00 17 0 "[ . 1 . 2]"
50 . 1 66 LEU C 1 67 TYR N 1 67 TYR CA 1 67 TYR C -122.52 -90.34 -125.63 -127.63 -128.31 10.29 3 8 "[*-+*.** ** . 2]"
51 . 1 67 TYR C 1 68 GLY N 1 68 GLY CA 1 68 GLY C -158.63 -129.63 -164.64 -167.96 -155.65 9.33 17 14 "[ * ** ****-**.*+ **]"
52 . 1 68 GLY C 1 69 SER N 1 69 SER CA 1 69 SER C -142.61 -97.59 -148.52 -155.36 -145.85 12.75 15 13 "[****.*-* * ***+ *]"
53 . 1 69 SER C 1 70 GLN N 1 70 GLN CA 1 70 GLN C -76.12 -52.36 -86.06 -91.60 -81.57 15.48 13 20 [***-********+*******]
54 . 1 70 GLN C 1 71 THR N 1 71 THR CA 1 71 THR C -124.33 -76.79 -132.27 -130.62 -131.88 11.91 9 17 "[* * *** +-**********]"
55 . 1 71 THR C 1 72 PRO N 1 72 PRO CA 1 72 PRO C -138.82 -123.34 -113.56 -118.34 -107.87 15.47 14 19 "[*********** *+****-*]"
56 . 1 72 PRO C 1 73 ASN N 1 73 ASN CA 1 73 ASN C -78.72 -55.22 -93.34 -95.42 -90.90 16.70 12 20 [****-******+********]
57 . 1 73 ASN C 1 74 GLU N 1 74 GLU CA 1 74 GLU C -147.74 -114.62 -102.90 -106.76 -98.31 16.31 6 20 [*****+*-************]
58 . 1 74 GLU C 1 75 GLU N 1 75 GLU CA 1 75 GLU C -121.99 -67.09 -134.26 -134.56 -134.63 20.84 20 20 [***************-***+]
59 . 1 77 LEU C 1 78 PHE N 1 78 PHE CA 1 78 PHE C -134.69 -89.31 -131.30 -137.18 -123.73 2.49 11 0 "[ . 1 . 2]"
60 . 1 78 PHE C 1 79 LEU N 1 79 LEU CA 1 79 LEU C -138.63 -85.03 -93.19 -105.49 -84.90 0.13 20 0 "[ . 1 . 2]"
61 . 1 79 LEU C 1 80 GLU N 1 80 GLU CA 1 80 GLU C -129.49 -100.55 -96.50 -96.45 -97.16 6.85 12 6 "[ -*. 1 +* .* *]"
62 . 1 80 GLU C 1 81 ARG N 1 81 ARG CA 1 81 ARG C -137.42 -103.18 -125.01 -131.13 -102.43 0.75 1 0 "[ . 1 . 2]"
63 . 1 81 ARG C 1 82 LEU N 1 82 LEU CA 1 82 LEU C -115.61 -93.23 -95.76 -95.70 -97.63 2.66 3 0 "[ . 1 . 2]"
64 . 1 82 LEU C 1 83 GLU N 1 83 GLU CA 1 83 GLU C -107.33 -86.59 -94.17 -84.67 -85.89 14.15 7 4 "[ . + 1 - **2]"
65 . 1 83 GLU C 1 84 GLU N 1 84 GLU CA 1 84 GLU C -137.25 -95.67 -102.46 -87.84 -89.70 16.38 18 8 "[-* * * 1 * * +*2]"
66 . 1 87 TYR C 1 88 ASN N 1 88 ASN CA 1 88 ASN C -139.85 -95.31 -102.18 -96.47 -99.57 1.76 7 0 "[ . 1 . 2]"
67 . 1 88 ASN C 1 89 THR N 1 89 THR CA 1 89 THR C -123.55 -106.65 -124.91 -125.73 -126.20 4.14 1 0 "[ . 1 . 2]"
68 . 1 89 THR C 1 90 TYR N 1 90 TYR CA 1 90 TYR C -150.42 -123.04 -136.49 -149.08 -123.57 . . 0 "[ . 1 . 2]"
69 . 1 90 TYR C 1 91 ILE N 1 91 ILE CA 1 91 ILE C -135.28 -102.26 -108.02 -120.91 -99.82 2.44 7 0 "[ . 1 . 2]"
70 . 1 91 ILE C 1 92 SER N 1 92 SER CA 1 92 SER C -118.26 -93.50 -87.30 -92.21 -84.35 9.15 16 17 "[****.****1* *-*+****]"
71 . 1 92 SER C 1 93 LYS N 1 93 LYS CA 1 93 LYS C -89.67 -73.87 -73.53 -80.60 -67.51 6.36 13 1 "[ . 1 + . 2]"
72 . 1 93 LYS C 1 94 LYS N 1 94 LYS CA 1 94 LYS C -83.63 -48.11 -63.24 -60.90 -62.78 . . 0 "[ . 1 . 2]"
73 . 1 94 LYS C 1 95 HIS N 1 95 HIS CA 1 95 HIS C -89.45 -66.23 -94.86 -101.03 -70.32 11.58 11 13 "[** *.* *-*+ **** * 2]"
74 . 1 97 GLU C 1 98 LYS N 1 98 LYS CA 1 98 LYS C -93.11 -61.73 -92.85 -93.87 -94.20 3.48 19 0 "[ . 1 . 2]"
75 . 1 98 LYS C 1 99 ASN N 1 99 ASN CA 1 99 ASN C 85.80 104.56 78.64 79.23 79.13 11.51 20 18 "[***** ****** **-***+]"
76 . 1 99 ASN C 1 100 TRP N 1 100 TRP CA 1 100 TRP C -76.42 -46.42 -75.56 -79.39 -70.46 2.97 6 0 "[ . 1 . 2]"
77 . 1 100 TRP C 1 101 PHE N 1 101 PHE CA 1 101 PHE C -136.45 -91.25 -106.09 -123.10 -93.21 . . 0 "[ . 1 . 2]"
78 . 1 101 PHE C 1 102 VAL N 1 102 VAL CA 1 102 VAL C -114.33 -90.99 -93.89 -109.83 -85.47 5.52 16 1 "[ . 1 .+ 2]"
79 . 1 102 VAL C 1 103 GLY N 1 103 GLY CA 1 103 GLY C -133.14 -84.72 -133.21 -138.65 -122.14 5.51 5 1 "[ + 1 . 2]"
80 . 1 103 GLY C 1 104 LEU N 1 104 LEU CA 1 104 LEU C -128.14 -99.36 -126.93 -134.62 -96.55 6.48 11 6 "[ * .* 1+ - . **]"
81 . 1 104 LEU C 1 105 LYS N 1 105 LYS CA 1 105 LYS C -134.24 -96.86 -101.02 -99.66 -105.42 3.33 9 0 "[ . 1 . 2]"
82 . 1 105 LYS C 1 106 LYS N 1 106 LYS CA 1 106 LYS C -113.39 -72.25 -74.00 -82.02 -68.68 3.57 13 0 "[ . 1 . 2]"
83 . 1 106 LYS C 1 107 ASN N 1 107 ASN CA 1 107 ASN C -70.11 -51.93 -72.56 -65.90 -67.74 8.27 6 3 "[ *.+ - . 2]"
84 . 1 107 ASN C 1 108 GLY N 1 108 GLY CA 1 108 GLY C -108.43 -82.49 -123.32 -127.69 -119.30 19.26 11 20 [-*********+*********]
85 . 1 109 SER C 1 110 CYS N 1 110 CYS CA 1 110 CYS C -168.21 -95.35 -88.21 -101.51 -77.01 18.34 11 7 "[** .* - *+ * . 2]"
86 . 1 110 CYS C 1 111 LYS N 1 111 LYS CA 1 111 LYS C -107.56 -67.54 -123.65 -142.45 -73.51 34.89 19 16 "[ -*** ***1 *******+*]"
87 . 1 111 LYS C 1 112 ARG N 1 112 ARG CA 1 112 ARG C -139.96 -98.28 -130.64 -100.26 -124.56 6.60 11 1 "[ . 1+ . 2]"
88 . 1 112 ARG C 1 113 GLY N 1 113 GLY CA 1 113 GLY C -112.11 -71.11 -91.88 -124.45 -52.35 18.76 8 7 "[- * +*1* * * 2]"
89 . 1 117 HIS C 1 118 TYR N 1 118 TYR CA 1 118 TYR C -164.43 -93.23 -83.91 -84.86 -85.02 13.18 8 20 [*******+*********-**]
90 . 1 118 TYR C 1 119 GLY N 1 119 GLY CA 1 119 GLY C -99.82 -68.22 -110.97 -115.34 -107.64 15.52 20 20 [***************-***+]
91 . 1 120 GLN C 1 121 LYS N 1 121 LYS CA 1 121 LYS C -130.20 -74.86 -83.73 -81.83 -83.88 . . 0 "[ . 1 . 2]"
92 . 1 122 ALA C 1 123 ILE N 1 123 ILE CA 1 123 ILE C -89.95 -69.47 -90.29 -93.75 -83.32 3.80 14 0 "[ . 1 . 2]"
93 . 1 123 ILE C 1 124 LEU N 1 124 LEU CA 1 124 LEU C -116.71 -96.15 -100.74 -103.91 -107.97 1.62 9 0 "[ . 1 . 2]"
94 . 1 125 PHE C 1 126 LEU N 1 126 LEU CA 1 126 LEU C -133.42 -111.34 -133.02 -139.40 -124.13 5.98 17 1 "[ . 1 . + 2]"
95 . 1 126 LEU C 1 127 PRO N 1 127 PRO CA 1 127 PRO C -130.52 -109.76 -104.65 -107.09 -101.86 7.90 8 12 "[**- * +*1 ****** 2]"
96 . 1 127 PRO C 1 128 LEU N 1 128 LEU CA 1 128 LEU C -138.60 -88.10 -114.28 -109.56 -113.08 . . 0 "[ . 1 . 2]"
97 . 1 128 LEU C 1 129 PRO N 1 129 PRO CA 1 129 PRO C -133.62 -86.96 -83.98 -85.27 -85.66 5.98 13 1 "[ . 1 + . 2]"
98 . 1 129 PRO C 1 130 VAL N 1 130 VAL CA 1 130 VAL C -89.54 -57.54 -70.79 -90.63 -56.14 1.40 16 0 "[ . 1 . 2]"
99 . 1 130 VAL C 1 131 SER N 1 131 SER CA 1 131 SER C -109.36 -73.74 -88.88 -97.74 -103.79 1.44 20 0 "[ . 1 . 2]"
100 . 1 131 SER C 1 132 SER N 1 132 SER CA 1 132 SER C -138.24 -95.46 -102.79 -138.46 -88.32 7.14 5 3 "[ + 1* - 2]"
101 . 1 132 SER C 1 133 ASP N 1 133 ASP CA 1 133 ASP C -130.57 -77.57 -116.08 -133.62 -75.43 3.05 19 0 "[ . 1 . 2]"
102 . 1 2 LYS N 1 2 LYS CA 1 2 LYS C 1 3 LYS N 144.77 169.15 142.53 139.50 138.12 10.46 15 11 "[*- * *** * *+* * 2]"
103 . 1 4 PRO N 1 4 PRO CA 1 4 PRO C 1 5 LYS N 111.12 168.16 131.78 135.16 134.66 0.73 7 0 "[ . 1 . 2]"
104 . 1 5 LYS N 1 5 LYS CA 1 5 LYS C 1 6 LEU N 144.43 173.87 159.52 148.15 168.48 . . 0 "[ . 1 . 2]"
105 . 1 6 LEU N 1 6 LEU CA 1 6 LEU C 1 7 LEU N 124.37 148.87 145.50 132.92 154.38 5.51 17 2 "[ . - . + 2]"
106 . 1 7 LEU N 1 7 LEU CA 1 7 LEU C 1 8 TYR N 94.18 132.20 100.85 92.90 92.06 3.59 6 0 "[ . 1 . 2]"
107 . 1 8 TYR N 1 8 TYR CA 1 8 TYR C 1 9 CYS N 105.70 129.00 100.08 90.99 128.02 14.71 6 13 "[ **-*+**** *** *]"
108 . 1 9 CYS N 1 9 CYS CA 1 9 CYS C 1 10 SER N 100.34 135.24 105.37 75.36 156.46 24.98 20 16 "[****** *****.*-**+]"
109 . 1 10 SER N 1 10 SER CA 1 10 SER C 1 11 ASN N 122.28 148.88 145.18 156.91 155.95 18.16 8 11 "[ ******+*1 * . *-2]"
110 . 1 11 ASN N 1 11 ASN CA 1 11 ASN C 1 12 GLY N 115.85 156.03 114.20 91.21 163.27 24.64 20 14 "[ ******* * ** . *-*+]"
111 . 1 13 GLY N 1 13 GLY CA 1 13 GLY C 1 14 HIS N 89.56 -171.90 85.81 75.02 -154.99 16.91 14 20 [*******-*****+******]
112 . 1 14 HIS N 1 14 HIS CA 1 14 HIS C 1 15 PHE N 134.48 162.74 166.59 171.00 170.49 8.97 20 8 "[** .** *1* . - +]"
113 . 1 15 PHE N 1 15 PHE CA 1 15 PHE C 1 16 LEU N 118.71 137.89 137.94 137.18 133.23 6.17 11 3 "[ - 1+ . * 2]"
114 . 1 16 LEU N 1 16 LEU CA 1 16 LEU C 1 17 ARG N 110.40 138.66 125.97 132.66 127.79 0.32 12 0 "[ . 1 . 2]"
115 . 1 17 ARG N 1 17 ARG CA 1 17 ARG C 1 18 ILE N 124.22 148.70 149.68 131.73 155.00 6.30 13 5 "[* . - 1 + .* * 2]"
116 . 1 18 ILE N 1 18 ILE CA 1 18 ILE C 1 19 LEU N 121.90 143.06 138.05 125.16 144.32 1.26 8 0 "[ . 1 . 2]"
117 . 1 19 LEU N 1 19 LEU CA 1 19 LEU C 1 20 PRO N 104.85 157.33 147.09 157.03 155.05 3.82 20 0 "[ . 1 . 2]"
118 . 1 23 THR N 1 23 THR CA 1 23 THR C 1 24 VAL N 123.90 147.20 142.71 132.03 149.71 2.51 15 0 "[ . 1 . 2]"
119 . 1 24 VAL N 1 24 VAL CA 1 24 VAL C 1 25 ASP N 109.73 133.03 103.44 98.59 107.47 11.14 3 13 "[**+*- * ** * *. * **]"
120 . 1 26 GLY N 1 26 GLY CA 1 26 GLY C 1 27 THR N 143.39 -178.21 136.41 130.70 140.98 12.69 16 15 "[ **-*** 1** **+****]"
121 . 1 27 THR N 1 27 THR CA 1 27 THR C 1 28 ARG N 121.74 143.64 146.25 148.74 147.27 6.97 13 5 "[ * . *-* + . 2]"
122 . 1 28 ARG N 1 28 ARG CA 1 28 ARG C 1 29 ASP N 124.69 154.95 108.33 112.34 108.58 19.63 14 20 [************-+******]
123 . 1 29 ASP N 1 29 ASP CA 1 29 ASP C 1 30 ARG N 119.32 160.08 125.31 164.96 118.28 16.50 20 13 "[ ***** -**** . **+]"
124 . 1 32 ASP N 1 32 ASP CA 1 32 ASP C 1 33 GLN N -138.70 -109.52 -174.97 -169.81 -173.51 41.11 15 20 [*********-****+*****]
125 . 1 34 HIS N 1 34 HIS CA 1 34 HIS C 1 35 ILE N -30.83 -6.93 -20.33 -33.71 -5.10 2.88 16 0 "[ . 1 . 2]"
126 . 1 35 ILE N 1 35 ILE CA 1 35 ILE C 1 36 GLN N -4.31 22.67 12.22 -8.38 24.95 4.07 9 0 "[ . 1 . 2]"
127 . 1 36 GLN N 1 36 GLN CA 1 36 GLN C 1 37 LEU N 105.72 140.72 99.81 95.33 102.61 10.39 8 11 "[ -*.**+ 1 **. ****]"
128 . 1 37 LEU N 1 37 LEU CA 1 37 LEU C 1 38 GLN N 96.55 153.47 139.82 139.43 139.11 0.69 20 0 "[ . 1 . 2]"
129 . 1 38 GLN N 1 38 GLN CA 1 38 GLN C 1 39 LEU N 109.36 131.86 107.34 106.49 105.98 4.45 15 0 "[ . 1 . 2]"
130 . 1 39 LEU N 1 39 LEU CA 1 39 LEU C 1 40 SER N 96.75 138.41 100.01 95.60 121.13 1.15 2 0 "[ . 1 . 2]"
131 . 1 40 SER N 1 40 SER CA 1 40 SER C 1 41 ALA N 138.35 167.99 165.25 171.19 170.40 3.59 20 0 "[ . 1 . 2]"
132 . 1 41 ALA N 1 41 ALA CA 1 41 ALA C 1 42 GLU N 99.99 133.59 102.80 105.05 101.75 5.94 16 1 "[ . 1 .+ 2]"
133 . 1 4 PRO N 1 42 GLU CA 1 42 GLU C 1 43 SER N 96.35 151.71 -112.63 -177.64 100.32 141.25 10 18 "[*********+****. ***-]"
134 . 1 44 VAL N 1 44 VAL CA 1 44 VAL C 1 45 GLY N 119.03 145.99 115.75 104.05 118.41 14.98 16 2 "[ . 1 -+ 2]"
135 . 1 46 GLU N 1 46 GLU CA 1 46 GLU C 1 47 VAL N 123.74 149.60 140.58 143.49 141.79 4.66 16 0 "[ . 1 . 2]"
136 . 1 47 VAL N 1 47 VAL CA 1 47 VAL C 1 48 TYR N 102.80 136.80 142.80 142.44 142.15 7.93 19 16 "[** ***-***** ** *+*]"
137 . 1 48 TYR N 1 48 TYR CA 1 48 TYR C 1 49 ILE N 125.79 154.29 124.32 122.34 121.67 4.49 18 0 "[ . 1 . 2]"
138 . 1 49 ILE N 1 49 ILE CA 1 49 ILE C 1 50 LYS N 102.78 136.82 105.78 101.08 119.18 1.70 20 0 "[ . 1 . 2]"
139 . 1 50 LYS N 1 50 LYS CA 1 50 LYS C 1 51 SER N 125.03 146.25 152.22 149.25 155.53 9.28 16 17 "[*-***** *1*** *+****]"
140 . 1 51 SER N 1 51 SER CA 1 51 SER C 1 52 THR N 109.75 138.39 135.34 141.36 139.54 3.56 11 0 "[ . 1 . 2]"
141 . 1 52 THR N 1 52 THR CA 1 52 THR C 1 53 GLU N -135.97 -106.61 -100.56 -100.92 -101.26 8.76 10 17 "[****.****+ ** ***-**]"
142 . 1 53 GLU N 1 53 GLU CA 1 53 GLU C 1 54 THR N -37.06 -2.14 -48.50 -47.83 -48.26 14.98 19 20 [****-*************+*]
143 . 1 54 THR N 1 54 THR CA 1 54 THR C 1 55 GLY N -8.17 16.71 21.43 19.13 27.49 10.78 20 6 "[ . *-1 **.* +]"
144 . 1 55 GLY N 1 55 GLY CA 1 55 GLY C 1 56 GLN N -12.12 23.02 -23.75 -29.34 -20.53 17.22 18 20 [***************-*+**]
145 . 1 56 GLN N 1 56 GLN CA 1 56 GLN C 1 57 TYR N 136.41 166.11 138.39 126.51 157.79 9.90 10 5 "[ -.* + * *]"
146 . 1 58 LEU N 1 58 LEU CA 1 58 LEU C 1 59 ALA N 94.69 143.77 119.75 94.12 144.30 0.57 8 0 "[ . 1 . 2]"
147 . 1 59 ALA N 1 59 ALA CA 1 59 ALA C 1 60 MET N 106.99 155.57 115.18 123.37 121.71 1.83 19 0 "[ . 1 . 2]"
148 . 1 60 MET N 1 60 MET CA 1 60 MET C 1 61 ASP N 122.06 142.98 127.25 130.52 126.03 3.69 18 0 "[ . 1 . 2]"
149 . 1 63 ASP N 1 63 ASP CA 1 63 ASP C 1 64 GLY N -3.15 16.83 12.17 -2.29 19.52 2.69 20 0 "[ . 1 . 2]"
150 . 1 65 LEU N 1 65 LEU CA 1 65 LEU C 1 66 LEU N 112.07 167.99 139.04 147.79 136.96 2.28 13 0 "[ . 1 . 2]"
151 . 1 66 LEU N 1 66 LEU CA 1 66 LEU C 1 67 TYR N 117.45 137.67 120.02 112.87 112.73 8.05 7 2 "[ -. + 1 . 2]"
152 . 1 67 TYR N 1 67 TYR CA 1 67 TYR C 1 68 GLY N 158.36 174.30 149.84 145.01 165.94 13.35 19 16 "[******-*** * *.** +*]"
153 . 1 68 GLY N 1 68 GLY CA 1 68 GLY C 1 69 SER N 131.05 170.57 141.44 147.73 143.18 11.28 15 4 "[ - . 1* * + 2]"
154 . 1 69 SER N 1 69 SER CA 1 69 SER C 1 70 GLN N -42.38 -20.60 -54.15 -60.38 -47.64 18.00 18 20 [*****-***********+**]
155 . 1 70 GLN N 1 70 GLN CA 1 70 GLN C 1 71 THR N -35.04 22.36 -45.50 -44.70 -45.37 13.19 13 20 [*******-****+*******]
156 . 1 71 THR N 1 71 THR CA 1 71 THR C 1 72 PRO N 126.43 175.19 160.62 167.38 160.96 4.06 19 0 "[ . 1 . 2]"
157 . 1 72 PRO N 1 72 PRO CA 1 72 PRO C 1 73 ASN N 108.50 166.56 103.81 101.92 108.09 6.58 3 12 "[-*+ .** 1** ** ***]"
158 . 1 73 ASN N 1 73 ASN CA 1 73 ASN C 1 74 GLU N 148.30 176.48 -179.63 -179.86 179.02 9.95 12 5 "[ **. 1 +* . -2]"
159 . 1 74 GLU N 1 74 GLU CA 1 74 GLU C 1 75 GLU N 130.06 172.72 98.76 100.19 99.30 35.33 15 20 [**************+**-**]
160 . 1 77 LEU N 1 77 LEU CA 1 77 LEU C 1 78 PHE N 125.93 159.27 129.91 120.79 144.80 5.14 2 1 "[ + . 1 . 2]"
161 . 1 78 PHE N 1 78 PHE CA 1 78 PHE C 1 79 LEU N 120.00 160.10 161.92 163.05 162.53 3.75 8 0 "[ . 1 . 2]"
162 . 1 79 LEU N 1 79 LEU CA 1 79 LEU C 1 80 GLU N 111.06 133.30 135.82 135.35 134.96 6.45 20 2 "[ . 1 - . +]"
163 . 1 80 GLU N 1 80 GLU CA 1 80 GLU C 1 81 ARG N 113.86 131.08 126.30 128.54 126.63 1.23 13 0 "[ . 1 . 2]"
164 . 1 81 ARG N 1 81 ARG CA 1 81 ARG C 1 82 LEU N 108.51 130.79 118.51 102.71 131.92 5.80 19 1 "[ . 1 . +2]"
165 . 1 82 LEU N 1 82 LEU CA 1 82 LEU C 1 83 GLU N 106.83 126.97 118.03 101.32 128.37 5.51 18 1 "[ . 1 . + 2]"
166 . 1 83 GLU N 1 83 GLU CA 1 83 GLU C 1 84 GLU N 117.83 158.03 142.03 97.51 162.69 20.32 15 4 "[ . - 1 + **2]"
167 . 1 87 TYR N 1 87 TYR CA 1 87 TYR C 1 88 ASN N 115.41 160.91 152.88 153.13 150.51 2.97 13 0 "[ . 1 . 2]"
168 . 1 88 ASN N 1 88 ASN CA 1 88 ASN C 1 89 THR N 137.62 170.36 142.95 135.46 152.58 2.16 4 0 "[ . 1 . 2]"
169 . 1 89 THR N 1 89 THR CA 1 89 THR C 1 90 TYR N 142.83 169.51 157.73 147.10 166.70 . . 0 "[ . 1 . 2]"
170 . 1 90 TYR N 1 90 TYR CA 1 90 TYR C 1 91 ILE N 122.98 155.18 140.82 127.54 155.84 0.66 20 0 "[ . 1 . 2]"
171 . 1 91 ILE N 1 91 ILE CA 1 91 ILE C 1 92 SER N 129.17 151.35 147.22 149.78 148.13 2.70 17 0 "[ . 1 . 2]"
172 . 1 92 SER N 1 92 SER CA 1 92 SER C 1 93 LYS N 98.04 136.86 101.27 97.79 96.70 2.42 1 0 "[ . 1 . 2]"
173 . 1 93 LYS N 1 93 LYS CA 1 93 LYS C 1 94 LYS N 0.90 21.94 -4.04 -0.27 -1.56 8.09 15 13 "[ * **********+ - 2]"
174 . 1 97 GLU N 1 97 GLU CA 1 97 GLU C 1 98 LYS N -33.13 8.09 -25.50 -27.50 -32.42 2.06 12 0 "[ . 1 . 2]"
175 . 1 98 LYS N 1 98 LYS CA 1 98 LYS C 1 99 ASN N 1.70 19.30 -2.68 -1.79 -1.80 11.96 20 7 "[ . ** ** . *-+]"
176 . 1 99 ASN N 1 99 ASN CA 1 99 ASN C 1 100 TRP N 20.42 52.56 20.05 20.16 20.12 5.23 20 1 "[ . 1 . +]"
177 . 1 100 TRP N 1 100 TRP CA 1 100 TRP C 1 101 PHE N 95.63 166.91 154.52 149.15 147.85 2.61 20 0 "[ . 1 . 2]"
178 . 1 101 PHE N 1 101 PHE CA 1 101 PHE C 1 102 VAL N 106.76 143.16 146.12 146.96 146.37 8.25 5 8 "[ **+ 1 * *.* -*]"
179 . 1 102 VAL N 1 102 VAL CA 1 102 VAL C 1 103 GLY N 118.01 145.61 116.17 112.17 123.14 5.84 5 1 "[ + 1 . 2]"
180 . 1 103 GLY N 1 103 GLY CA 1 103 GLY C 1 104 LEU N 121.75 160.29 144.89 146.09 143.11 0.57 10 0 "[ . 1 . 2]"
181 . 1 104 LEU N 1 104 LEU CA 1 104 LEU C 1 105 LYS N 120.56 175.34 143.98 120.40 178.03 2.69 14 0 "[ . 1 . 2]"
182 . 1 105 LYS N 1 105 LYS CA 1 105 LYS C 1 106 LYS N 112.53 167.57 99.19 91.83 104.72 20.70 17 20 [*****-**********+***]
183 . 1 106 LYS N 1 106 LYS CA 1 106 LYS C 1 107 ASN N -42.99 -20.73 -24.83 -33.42 -41.92 3.37 19 0 "[ . 1 . 2]"
184 . 1 107 ASN N 1 107 ASN CA 1 107 ASN C 1 108 GLY N 1.55 16.35 -10.74 -15.54 -3.85 17.09 11 20 [-*********+*********]
185 . 1 109 SER N 1 109 SER CA 1 109 SER C 1 110 CYS N 134.84 163.92 161.77 147.84 175.74 11.82 1 4 "[+* . * - . 2]"
186 . 1 110 CYS N 1 110 CYS CA 1 110 CYS C 1 111 LYS N 120.23 -176.39 116.62 96.62 156.50 23.61 7 13 "[ *** +-*1 * *** ***]"
187 . 1 111 LYS N 1 111 LYS CA 1 111 LYS C 1 112 ARG N 118.38 146.66 120.26 103.57 154.12 14.81 20 12 "[ **.**-*1 * *.* **+]"
188 . 1 112 ARG N 1 112 ARG CA 1 112 ARG C 1 113 GLY N 98.93 164.01 109.27 133.99 102.13 24.55 8 12 "[ *-* *+*1 * **** *]"
189 . 1 117 HIS N 1 117 HIS CA 1 117 HIS C 1 118 TYR N 115.55 176.37 -176.67 -175.75 -176.63 12.01 8 14 "[***-** + * **** * *]"
190 . 1 118 TYR N 1 118 TYR CA 1 118 TYR C 1 119 GLY N 100.12 141.10 81.09 82.15 81.98 21.31 13 20 [********-***+*******]
191 . 1 120 GLN N 1 120 GLN CA 1 120 GLN C 1 121 LYS N 141.56 179.68 148.08 153.50 151.44 2.54 4 0 "[ . 1 . 2]"
192 . 1 122 ALA N 1 122 ALA CA 1 122 ALA C 1 123 ILE N -21.09 1.57 -4.51 -19.22 3.18 1.61 10 0 "[ . 1 . 2]"
193 . 1 123 ILE N 1 123 ILE CA 1 123 ILE C 1 124 LEU N 2.08 27.78 1.30 -2.14 16.21 4.22 9 0 "[ . 1 . 2]"
194 . 1 125 PHE N 1 125 PHE CA 1 125 PHE C 1 126 LEU N 126.63 158.75 147.56 129.37 162.55 3.80 11 0 "[ . 1 . 2]"
195 . 1 126 LEU N 1 126 LEU CA 1 126 LEU C 1 127 PRO N 119.33 140.61 124.06 114.37 141.91 4.96 17 0 "[ . 1 . 2]"
196 . 1 127 PRO N 1 127 PRO CA 1 127 PRO C 1 128 LEU N 107.80 138.50 110.14 106.86 106.18 2.73 15 0 "[ . 1 . 2]"
197 . 1 128 LEU N 1 128 LEU CA 1 128 LEU C 1 129 PRO N 81.81 159.71 120.06 118.40 113.15 . . 0 "[ . 1 . 2]"
198 . 1 129 PRO N 1 129 PRO CA 1 129 PRO C 1 130 VAL N 145.61 168.31 157.39 144.76 169.99 1.68 12 0 "[ . 1 . 2]"
199 . 1 130 VAL N 1 130 VAL CA 1 130 VAL C 1 131 SER N 116.63 155.03 139.11 136.42 130.90 . . 0 "[ . 1 . 2]"
200 . 1 131 SER N 1 131 SER CA 1 131 SER C 1 132 SER N 125.19 161.05 141.91 122.09 164.67 3.62 5 0 "[ . 1 . 2]"
201 . 1 132 SER N 1 132 SER CA 1 132 SER C 1 133 ASP N 82.66 119.32 92.94 77.33 120.48 5.33 19 1 "[ . 1 . +2]"
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