NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
551044 |
2lkt   |
18012 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2lkt
save_dihedral_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 155
_TA_constraint_stats_list.Viol_count 1220
_TA_constraint_stats_list.Viol_total 356208.09
_TA_constraint_stats_list.Viol_max 160.02
_TA_constraint_stats_list.Viol_rms 16.99
_TA_constraint_stats_list.Viol_average_all_restraints 5.75
_TA_constraint_stats_list.Viol_average_violations_only 14.60
_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 7 GLU N 1 7 GLU CA 1 7 GLU C 1 8 PRO N 110.20 157.20 115.52 115.26 113.33 28.75 8 5 "[ .- +** * . 2]"
2 . 1 8 PRO C 1 9 LYS N 1 9 LYS CA 1 9 LYS C -101.20 -62.80 -113.22 -168.65 -85.45 67.45 16 8 "[ ** .- * ** * .+ 2]"
3 . 1 9 LYS N 1 9 LYS CA 1 9 LYS C 1 10 PRO N 108.50 159.20 149.29 148.65 143.88 2.07 8 0 "[ . 1 . 2]"
4 . 1 10 PRO C 1 11 GLY N 1 11 GLY CA 1 11 GLY C 78.10 100.90 87.59 85.52 83.39 3.75 3 0 "[ . 1 . 2]"
5 . 1 11 GLY N 1 11 GLY CA 1 11 GLY C 1 12 ASP N -23.20 -1.20 -4.16 -17.59 15.42 16.62 9 3 "[ .*- +1 . 2]"
6 . 1 12 ASP C 1 13 LEU N 1 13 LEU CA 1 13 LEU C -169.00 -109.00 -103.70 -108.99 -112.42 21.89 17 11 "[ * *-* 1****.*+* 2]"
7 . 1 13 LEU N 1 13 LEU CA 1 13 LEU C 1 14 ILE N 105.00 165.00 129.27 89.89 160.75 15.11 17 1 "[ . 1 . + 2]"
8 . 1 13 LEU C 1 14 ILE N 1 14 ILE CA 1 14 ILE C -146.20 -99.40 -110.63 -114.34 -123.26 18.94 17 4 "[ . 1- *. +* 2]"
9 . 1 14 ILE N 1 14 ILE CA 1 14 ILE C 1 15 GLU N 121.00 138.80 129.53 117.90 144.15 5.35 19 1 "[ . 1 . +2]"
10 . 1 14 ILE C 1 15 GLU N 1 15 GLU CA 1 15 GLU C -130.80 -89.70 -92.86 -74.84 -82.36 14.86 2 2 "[-+ . 1 . 2]"
11 . 1 15 GLU N 1 15 GLU CA 1 15 GLU C 1 16 ILE N 111.10 151.40 119.22 127.84 124.47 7.52 12 1 "[ . 1 + . 2]"
12 . 1 15 GLU C 1 16 ILE N 1 16 ILE CA 1 16 ILE C -120.20 -91.90 -114.82 -117.16 -118.44 6.73 16 4 "[ *. *1 .+- 2]"
13 . 1 16 ILE N 1 16 ILE CA 1 16 ILE C 1 17 PHE N 113.90 137.50 124.90 120.04 119.50 1.67 11 0 "[ . 1 . 2]"
14 . 1 16 ILE C 1 17 PHE N 1 17 PHE CA 1 17 PHE C -101.60 -68.00 -78.21 -81.33 -81.72 2.73 14 0 "[ . 1 . 2]"
15 . 1 17 PHE N 1 17 PHE CA 1 17 PHE C 1 18 ARG N 100.10 134.70 53.08 90.27 73.94 133.31 15 20 [**************+****-]
16 . 1 19 LEU N 1 19 LEU CA 1 19 LEU C 1 20 GLY N 87.60 132.40 51.43 26.23 -114.52 113.08 20 18 "[*-******** ***** **+]"
17 . 1 21 TYR C 1 22 GLU N 1 22 GLU CA 1 22 GLU C -131.70 -110.50 -86.55 -98.06 -104.05 160.02 4 17 "[** +-***** ********2]"
18 . 1 22 GLU N 1 22 GLU CA 1 22 GLU C 1 23 HIS N 126.20 152.00 129.39 99.11 163.40 27.09 9 9 "[ * *.** +1 * .* -*]"
19 . 1 22 GLU C 1 23 HIS N 1 23 HIS CA 1 23 HIS C -135.90 -113.30 -123.14 -154.51 -86.94 26.36 12 14 "[* **.*- ** + ** ****]"
20 . 1 23 HIS N 1 23 HIS CA 1 23 HIS C 1 24 TRP N 125.90 172.30 154.99 178.62 172.27 13.63 20 2 "[ - . 1 . +]"
21 . 1 23 HIS C 1 24 TRP N 1 24 TRP CA 1 24 TRP C -133.60 -109.60 -93.47 -137.97 -73.62 35.98 19 17 "[ ***************-+2]"
22 . 1 24 TRP N 1 24 TRP CA 1 24 TRP C 1 25 ALA N 124.10 147.00 151.35 156.79 153.69 15.54 10 8 "[ * . + -**** *]"
23 . 1 24 TRP C 1 25 ALA N 1 25 ALA CA 1 25 ALA C -154.50 -140.30 -144.21 -140.20 -143.08 4.57 4 0 "[ . 1 . 2]"
24 . 1 25 ALA N 1 25 ALA CA 1 25 ALA C 1 26 LEU N 139.90 158.10 148.99 127.55 168.11 12.35 2 2 "[ + . - 1 . 2]"
25 . 1 25 ALA C 1 26 LEU N 1 26 LEU CA 1 26 LEU C -139.80 -92.00 -112.51 -115.56 -123.49 2.91 7 0 "[ . 1 . 2]"
26 . 1 26 LEU N 1 26 LEU CA 1 26 LEU C 1 27 TYR N 116.90 147.90 120.84 117.00 125.20 . . 0 "[ . 1 . 2]"
27 . 1 26 LEU C 1 27 TYR N 1 27 TYR CA 1 27 TYR C -95.30 -58.10 -75.22 -71.00 -72.01 . . 0 "[ . 1 . 2]"
28 . 1 27 TYR N 1 27 TYR CA 1 27 TYR C 1 28 ILE N 108.80 146.70 100.06 109.89 105.29 21.98 3 13 "[* +*** *1** **-** 2]"
29 . 1 29 GLY N 1 29 GLY CA 1 29 GLY C 1 30 ASP N 105.50 165.00 173.72 133.83 -171.26 23.74 9 18 "[*-* .***+***********]"
30 . 1 29 GLY C 1 30 ASP N 1 30 ASP CA 1 30 ASP C -119.80 -58.60 -61.63 -59.91 -63.11 121.99 5 2 "[ -+ 1 . 2]"
31 . 1 30 ASP N 1 30 ASP CA 1 30 ASP C 1 31 GLY N 95.30 128.20 86.39 94.73 92.31 115.81 4 7 "[ *+* 1 -* * * 2]"
32 . 1 31 GLY C 1 32 TYR N 1 32 TYR CA 1 32 TYR C -169.00 -99.00 -107.89 -144.10 -81.87 17.13 5 2 "[ -+ 1 . 2]"
33 . 1 32 TYR N 1 32 TYR CA 1 32 TYR C 1 33 VAL N 105.00 165.00 140.43 141.70 140.64 . . 0 "[ . 1 . 2]"
34 . 1 32 TYR C 1 33 VAL N 1 33 VAL CA 1 33 VAL C -144.90 -115.70 -135.64 -136.00 -136.42 . . 0 "[ . 1 . 2]"
35 . 1 33 VAL N 1 33 VAL CA 1 33 VAL C 1 34 ILE N 129.40 162.30 151.74 152.37 151.91 . . 0 "[ . 1 . 2]"
36 . 1 33 VAL C 1 34 ILE N 1 34 ILE CA 1 34 ILE C -134.30 -102.30 -109.09 -115.88 -105.46 . . 0 "[ . 1 . 2]"
37 . 1 34 ILE N 1 34 ILE CA 1 34 ILE C 1 35 HIS N 132.50 161.90 133.70 132.42 131.74 9.46 3 2 "[ + . - 1 . 2]"
38 . 1 34 ILE C 1 35 HIS N 1 35 HIS CA 1 35 HIS C -149.30 -120.60 -149.16 -158.19 -136.07 8.89 4 6 "[ +. * *1 * . * -]"
39 . 1 35 HIS N 1 35 HIS CA 1 35 HIS C 1 36 LEU N 125.70 162.20 153.48 134.70 163.46 1.26 18 0 "[ . 1 . 2]"
40 . 1 35 HIS C 1 36 LEU N 1 36 LEU CA 1 36 LEU C -129.20 -91.30 -91.86 -93.12 -96.36 16.72 17 5 "[ * . * * - . + 2]"
41 . 1 36 LEU N 1 36 LEU CA 1 36 LEU C 1 37 ALA N 115.60 135.10 123.28 106.35 145.00 9.90 10 2 "[ - . + . 2]"
42 . 1 36 LEU C 1 37 ALA N 1 37 ALA CA 1 37 ALA C -125.00 -76.60 -86.09 -89.63 -93.33 7.48 2 2 "[ + . 1 - . 2]"
43 . 1 37 ALA N 1 37 ALA CA 1 37 ALA C 1 38 PRO N 102.60 140.80 125.42 130.95 123.80 5.59 16 1 "[ . 1 .+ 2]"
44 . 1 44 GLY C 1 45 ALA N 1 45 ALA CA 1 45 ALA C -105.20 -50.20 -63.35 -95.82 66.80 117.00 3 2 "[ + . 1- . 2]"
45 . 1 45 ALA N 1 45 ALA CA 1 45 ALA C 1 46 GLY N 110.00 167.60 154.48 134.53 56.15 139.67 9 9 "[* * . * +1* **- *2]"
46 . 1 46 GLY C 1 47 SER N 1 47 SER CA 1 47 SER C -132.10 -70.10 -101.53 60.23 -56.32 130.33 4 9 "[ * +. * 1 *-****]"
47 . 1 47 SER C 1 48 SER N 1 48 SER CA 1 48 SER C -145.20 -105.60 -77.78 -59.90 -60.54 48.19 17 20 [***-************+***]
48 . 1 57 SER C 1 58 ALA N 1 58 ALA CA 1 58 ALA C -152.10 -115.00 -81.07 -80.16 -83.50 47.89 16 19 [*********1*-***+****]
49 . 1 58 ALA N 1 58 ALA CA 1 58 ALA C 1 59 GLU N 127.00 153.90 154.52 153.71 150.42 10.80 8 7 "[ - *+*** . *2]"
50 . 1 58 ALA C 1 59 GLU N 1 59 GLU CA 1 59 GLU C -145.60 -106.60 -140.29 -139.92 -141.58 8.56 10 2 "[ - + . 2]"
51 . 1 59 GLU N 1 59 GLU CA 1 59 GLU C 1 60 VAL N 131.80 152.20 134.96 129.94 138.77 1.86 4 0 "[ . 1 . 2]"
52 . 1 59 GLU C 1 60 VAL N 1 60 VAL CA 1 60 VAL C -97.60 -69.30 -83.94 -80.69 -82.27 . . 0 "[ . 1 . 2]"
53 . 1 60 VAL N 1 60 VAL CA 1 60 VAL C 1 61 LYS N 114.80 133.30 124.57 114.29 128.95 0.51 12 0 "[ . 1 . 2]"
54 . 1 60 VAL C 1 61 LYS N 1 61 LYS CA 1 61 LYS C -144.90 -111.10 -130.74 -128.42 -129.26 3.03 17 0 "[ . 1 . 2]"
55 . 1 61 LYS N 1 61 LYS CA 1 61 LYS C 1 62 ARG N 126.20 155.30 160.74 155.28 153.88 19.84 5 7 "[ -+ * *1 * . * *]"
56 . 1 61 LYS C 1 62 ARG N 1 62 ARG CA 1 62 ARG C -135.60 -105.00 -117.01 -103.72 -105.07 16.37 7 10 "[ - +*** * . ****]"
57 . 1 62 ARG N 1 62 ARG CA 1 62 ARG C 1 63 GLU N 117.30 139.10 139.40 141.72 139.98 13.35 17 2 "[ . 1 - . + 2]"
58 . 1 62 ARG C 1 63 GLU N 1 63 GLU CA 1 63 GLU C -163.00 -130.90 -168.22 174.01 -151.99 22.99 12 7 "[ **- *1 + . * *]"
59 . 1 63 GLU N 1 63 GLU CA 1 63 GLU C 1 64 ARG N 147.70 175.10 178.69 163.11 -159.47 25.43 12 6 "[ * * -1 + . * *]"
60 . 1 63 GLU C 1 64 ARG N 1 64 ARG CA 1 64 ARG C -81.10 -63.70 -88.54 -77.00 -83.80 22.69 5 11 "[ **+* - * ** * * *]"
61 . 1 64 ARG N 1 64 ARG CA 1 64 ARG C 1 65 LEU N 126.20 153.20 145.55 140.00 154.17 0.97 15 0 "[ . 1 . 2]"
62 . 1 64 ARG C 1 65 LEU N 1 65 LEU CA 1 65 LEU C -65.60 -56.60 -53.52 -54.49 -54.95 6.26 12 4 "[ * * 1 + . - 2]"
63 . 1 65 LEU N 1 65 LEU CA 1 65 LEU C 1 66 GLU N -49.60 -37.40 -51.83 -62.15 -46.34 12.55 14 5 "[ * * *1 +. - 2]"
64 . 1 65 LEU C 1 66 GLU N 1 66 GLU CA 1 66 GLU C -63.60 -54.40 -59.32 -66.12 -53.89 2.52 14 0 "[ . 1 . 2]"
65 . 1 66 GLU N 1 66 GLU CA 1 66 GLU C 1 67 ASP N -46.70 -36.60 -27.89 -21.94 -23.92 18.47 9 17 "[*** .**-+1**********]"
66 . 1 66 GLU C 1 67 ASP N 1 67 ASP CA 1 67 ASP C -68.10 -57.50 -79.10 -76.04 -77.47 17.54 16 18 "[* *-********* *+****]"
67 . 1 67 ASP N 1 67 ASP CA 1 67 ASP C 1 68 VAL N -48.90 -41.10 -39.98 -43.59 -44.57 11.07 5 4 "[ + *1 -* 2]"
68 . 1 67 ASP C 1 68 VAL N 1 68 VAL CA 1 68 VAL C -72.90 -60.40 -65.74 -78.76 -58.56 5.86 14 1 "[ . 1 +. 2]"
69 . 1 68 VAL N 1 68 VAL CA 1 68 VAL C 1 69 VAL N -53.90 -30.80 -39.90 -54.76 -30.73 0.86 9 0 "[ . 1 . 2]"
70 . 1 68 VAL C 1 69 VAL N 1 69 VAL CA 1 69 VAL C -73.70 -55.30 -81.96 -84.62 -86.77 18.08 1 15 "[+-*** * ******** *]"
71 . 1 69 VAL N 1 69 VAL CA 1 69 VAL C 1 70 GLY N -52.60 -10.20 -32.57 -6.61 -17.77 13.41 9 2 "[ . +1 -. 2]"
72 . 1 73 CYS N 1 73 CYS CA 1 73 CYS C 1 74 TYR N 105.00 165.00 154.49 147.89 167.96 2.96 20 0 "[ . 1 . 2]"
73 . 1 73 CYS C 1 74 TYR N 1 74 TYR CA 1 74 TYR C -149.90 -114.30 -159.65 -167.14 -155.16 17.24 15 20 [**************+*-***]
74 . 1 74 TYR N 1 74 TYR CA 1 74 TYR C 1 75 ARG N 153.40 171.50 162.82 172.45 169.65 1.23 8 0 "[ . 1 . 2]"
75 . 1 74 TYR C 1 75 ARG N 1 75 ARG CA 1 75 ARG C -155.30 -122.90 -156.44 -175.01 -136.02 19.71 2 9 "[*+ * * 1 -* * **2]"
76 . 1 75 ARG N 1 75 ARG CA 1 75 ARG C 1 76 VAL N 133.00 159.20 153.26 149.98 144.12 10.45 17 2 "[ .- 1 . + 2]"
77 . 1 75 ARG C 1 76 VAL N 1 76 VAL CA 1 76 VAL C -121.00 -84.30 -90.16 -126.09 -69.61 14.69 1 6 "[+** . - 1 * *]"
78 . 1 76 VAL N 1 76 VAL CA 1 76 VAL C 1 77 ASN N 116.10 136.20 135.81 145.01 143.10 10.52 2 3 "[ + . 1 -. * 2]"
79 . 1 76 VAL C 1 77 ASN N 1 77 ASN CA 1 77 ASN C -134.40 -68.80 -145.41 -135.38 -146.93 35.04 10 13 "[* * .****+* - ** **]"
80 . 1 77 ASN N 1 77 ASN CA 1 77 ASN C 1 78 ASN N 104.30 138.30 114.52 -80.85 151.89 159.07 17 10 "[*** . 1***-* +* 2]"
81 . 1 77 ASN C 1 78 ASN N 1 78 ASN CA 1 78 ASN C -93.20 -65.40 -109.92 47.30 -74.25 128.77 12 13 "[ * *** *- + *.*****]"
82 . 1 78 ASN C 1 79 SER N 1 79 SER CA 1 79 SER C -71.00 -55.50 -47.62 -71.11 74.78 130.28 7 9 "[*** .-+* ** * 2]"
83 . 1 79 SER N 1 79 SER CA 1 79 SER C 1 80 LEU N -36.00 -14.00 -50.84 -60.26 -64.11 48.52 13 13 "[****. ** ** +** * -]"
84 . 1 79 SER C 1 80 LEU N 1 80 LEU CA 1 80 LEU C -74.50 -60.90 -74.76 -63.19 -65.41 39.98 10 5 "[ * *- + . * 2]"
85 . 1 80 LEU N 1 80 LEU CA 1 80 LEU C 1 81 ASP N -46.50 -27.90 -32.10 -27.16 -29.20 4.93 13 0 "[ . 1 . 2]"
86 . 1 80 LEU C 1 81 ASP N 1 81 ASP CA 1 81 ASP C -80.20 -54.10 -64.08 -74.54 -52.89 1.21 13 0 "[ . 1 . 2]"
87 . 1 81 ASP N 1 81 ASP CA 1 81 ASP C 1 82 HIS N -55.00 -2.80 -37.18 -30.97 -35.06 . . 0 "[ . 1 . 2]"
88 . 1 81 ASP C 1 82 HIS N 1 82 HIS CA 1 82 HIS C -87.00 -27.00 -67.14 -89.55 -52.88 2.55 2 0 "[ . 1 . 2]"
89 . 1 82 HIS N 1 82 HIS CA 1 82 HIS C 1 83 GLU N -77.00 -17.00 -21.28 -33.73 -7.59 9.41 3 3 "[ +*. -1 . 2]"
90 . 1 83 GLU C 1 84 TYR N 1 84 TYR CA 1 84 TYR C -161.90 -106.60 -135.59 -158.91 -162.93 10.83 18 3 "[ .-* 1 . + 2]"
91 . 1 84 TYR C 1 85 GLN N 1 85 GLN CA 1 85 GLN C -130.10 -92.60 -136.72 80.17 -72.24 149.73 6 14 "[* **+** *** -**** 2]"
92 . 1 85 GLN N 1 85 GLN CA 1 85 GLN C 1 86 PRO N 104.00 155.20 149.12 122.91 162.19 6.99 10 1 "[ . + . 2]"
93 . 1 88 PRO C 1 89 VAL N 1 89 VAL CA 1 89 VAL C -60.70 -46.70 -56.90 -70.92 -46.24 10.22 17 2 "[ . - 1 . + 2]"
94 . 1 89 VAL N 1 89 VAL CA 1 89 VAL C 1 90 GLU N -55.10 -37.80 -36.40 -32.33 -34.79 21.93 17 6 "[ ** * 1- * + 2]"
95 . 1 89 VAL C 1 90 GLU N 1 90 GLU CA 1 90 GLU C -68.00 -56.70 -66.55 -54.74 -63.39 4.23 6 0 "[ . 1 . 2]"
96 . 1 90 GLU N 1 90 GLU CA 1 90 GLU C 1 91 VAL N -46.20 -33.60 -37.25 -42.92 -33.21 0.39 3 0 "[ . 1 . 2]"
97 . 1 90 GLU C 1 91 VAL N 1 91 VAL CA 1 91 VAL C -71.20 -61.20 -72.06 -78.04 -63.43 6.84 2 1 "[ + . 1 . 2]"
98 . 1 91 VAL N 1 91 VAL CA 1 91 VAL C 1 92 ILE N -50.80 -39.00 -34.67 -42.73 -27.87 11.13 1 8 "[+* .** 1 * - * *2]"
99 . 1 91 VAL C 1 92 ILE N 1 92 ILE CA 1 92 ILE C -69.00 -58.60 -69.69 -77.92 -62.53 8.92 10 5 "[ * * +- .* 2]"
100 . 1 92 ILE N 1 92 ILE CA 1 92 ILE C 1 93 ILE N -50.20 -40.50 -42.45 -45.52 -46.56 6.63 10 3 "[ . +- * . 2]"
101 . 1 92 ILE C 1 93 ILE N 1 93 ILE CA 1 93 ILE C -65.70 -56.10 -63.21 -58.86 -59.70 1.17 13 0 "[ . 1 . 2]"
102 . 1 93 ILE N 1 93 ILE CA 1 93 ILE C 1 94 SER N -48.30 -35.10 -39.84 -46.43 -36.25 . . 0 "[ . 1 . 2]"
103 . 1 93 ILE C 1 94 SER N 1 94 SER CA 1 94 SER C -70.70 -59.20 -65.44 -65.25 -65.63 . . 0 "[ . 1 . 2]"
104 . 1 94 SER N 1 94 SER CA 1 94 SER C 1 95 SER N -49.90 -36.10 -41.45 -40.93 -41.15 6.12 5 1 "[ + 1 . 2]"
105 . 1 94 SER C 1 95 SER N 1 95 SER CA 1 95 SER C -71.70 -58.40 -60.83 -62.10 -63.64 5.05 11 1 "[ . 1+ . 2]"
106 . 1 95 SER N 1 95 SER CA 1 95 SER C 1 96 ALA N -49.50 -36.00 -43.19 -48.13 -34.66 1.34 3 0 "[ . 1 . 2]"
107 . 1 95 SER C 1 96 ALA N 1 96 ALA CA 1 96 ALA C -65.80 -58.30 -61.32 -66.66 -56.86 1.44 6 0 "[ . 1 . 2]"
108 . 1 96 ALA N 1 96 ALA CA 1 96 ALA C 1 97 LYS N -50.00 -37.30 -46.16 -52.57 -41.46 2.57 4 0 "[ . 1 . 2]"
109 . 1 96 ALA C 1 97 LYS N 1 97 LYS CA 1 97 LYS C -67.70 -54.90 -64.58 -64.54 -65.91 1.05 1 0 "[ . 1 . 2]"
110 . 1 97 LYS N 1 97 LYS CA 1 97 LYS C 1 98 GLU N -48.40 -36.00 -27.45 -49.89 -11.17 24.83 1 13 "[+***** *1*** -** 2]"
111 . 1 97 LYS C 1 98 GLU N 1 98 GLU CA 1 98 GLU C -80.10 -57.30 -77.40 -85.39 -88.46 11.86 3 8 "[* + ** 1* * .*- 2]"
112 . 1 98 GLU N 1 98 GLU CA 1 98 GLU C 1 99 MET N -43.40 -19.30 -36.22 -35.27 -35.74 6.63 4 1 "[ +. 1 . 2]"
113 . 1 98 GLU C 1 99 MET N 1 99 MET CA 1 99 MET C -119.30 -76.20 -75.01 -83.46 -69.41 6.79 16 4 "[ * 1 -* .+ 2]"
114 . 1 99 MET N 1 99 MET CA 1 99 MET C 1 100 VAL N -27.20 12.30 -19.11 -32.01 -4.06 4.81 12 0 "[ . 1 . 2]"
115 . 1 99 MET C 1 100 VAL N 1 100 VAL CA 1 100 VAL C -67.00 -50.80 -52.11 -59.72 -42.23 8.57 9 2 "[ . +1 - . 2]"
116 . 1 100 VAL N 1 100 VAL CA 1 100 VAL C 1 101 GLY N 126.40 144.70 125.91 126.61 126.27 4.46 10 0 "[ . 1 . 2]"
117 . 1 102 GLN C 1 103 LYS N 1 103 LYS CA 1 103 LYS C -147.50 -93.20 -117.30 -112.38 -117.89 13.27 19 2 "[ . - 1 . +2]"
118 . 1 103 LYS N 1 103 LYS CA 1 103 LYS C 1 104 MET N 129.60 168.00 149.50 154.59 151.69 . . 0 "[ . 1 . 2]"
119 . 1 103 LYS C 1 104 MET N 1 104 MET CA 1 104 MET C -157.60 -126.30 -144.78 -161.85 -117.30 9.00 10 1 "[ . + . 2]"
120 . 1 104 MET N 1 104 MET CA 1 104 MET C 1 105 LYS N 146.00 158.80 153.68 137.09 174.60 15.80 10 6 "[ . + * * -**2]"
121 . 1 106 TYR C 1 107 SER N 1 107 SER CA 1 107 SER C -164.40 -125.30 153.90 62.91 -69.41 132.69 14 15 "[*-**** *****+* * *]"
122 . 1 107 SER N 1 107 SER CA 1 107 SER C 1 108 ILE N 146.60 175.90 177.17 175.70 171.80 27.05 19 9 "[ * -* * 1** *. +*]"
123 . 1 107 SER C 1 108 ILE N 1 108 ILE CA 1 108 ILE C -111.30 -76.20 -69.57 -64.17 -67.96 21.77 2 10 "[ +**. *** - .*** 2]"
124 . 1 108 ILE N 1 108 ILE CA 1 108 ILE C 1 109 VAL N 109.60 147.50 146.95 123.62 157.64 10.14 12 3 "[* . 1 + . -2]"
125 . 1 108 ILE C 1 109 VAL N 1 109 VAL CA 1 109 VAL C -87.00 -27.00 -54.35 -62.46 -47.51 . . 0 "[ . 1 . 2]"
126 . 1 109 VAL N 1 109 VAL CA 1 109 VAL C 1 110 SER N -77.00 -17.00 -36.30 -40.10 -42.28 . . 0 "[ . 1 . 2]"
127 . 1 109 VAL C 1 110 SER N 1 110 SER CA 1 110 SER C -87.00 -27.00 -62.42 -63.46 -64.10 . . 0 "[ . 1 . 2]"
128 . 1 110 SER N 1 110 SER CA 1 110 SER C 1 111 ARG N -77.00 -17.00 -49.36 -45.55 -45.67 . . 0 "[ . 1 . 2]"
129 . 1 110 SER C 1 111 ARG N 1 111 ARG CA 1 111 ARG C -87.00 -27.00 -70.20 -72.06 -74.85 . . 0 "[ . 1 . 2]"
130 . 1 111 ARG N 1 111 ARG CA 1 111 ARG C 1 112 ASN N -77.00 -17.00 -32.73 -37.18 -27.95 . . 0 "[ . 1 . 2]"
131 . 1 111 ARG C 1 112 ASN N 1 112 ASN CA 1 112 ASN C -64.90 -57.60 -58.07 -61.29 -54.99 2.61 12 0 "[ . 1 . 2]"
132 . 1 112 ASN N 1 112 ASN CA 1 112 ASN C 1 113 CYS N -38.50 -19.50 -42.25 -46.83 -33.50 8.33 17 8 "[ * * *** . + -*]"
133 . 1 112 ASN C 1 113 CYS N 1 113 CYS CA 1 113 CYS C -87.00 -27.00 -70.73 -80.37 -59.70 . . 0 "[ . 1 . 2]"
134 . 1 113 CYS N 1 113 CYS CA 1 113 CYS C 1 114 GLU N -77.00 -17.00 -44.64 -51.82 -55.23 . . 0 "[ . 1 . 2]"
135 . 1 113 CYS C 1 114 GLU N 1 114 GLU CA 1 114 GLU C -69.20 -56.00 -62.54 -61.84 -62.07 . . 0 "[ . 1 . 2]"
136 . 1 114 GLU N 1 114 GLU CA 1 114 GLU C 1 115 HIS N -49.90 -29.90 -44.86 -54.57 -41.00 4.67 5 0 "[ . 1 . 2]"
137 . 1 114 GLU C 1 115 HIS N 1 115 HIS CA 1 115 HIS C -68.00 -59.40 -60.72 -60.42 -62.22 6.53 18 2 "[ - . 1 . + 2]"
138 . 1 115 HIS N 1 115 HIS CA 1 115 HIS C 1 116 PHE N -45.00 -25.10 -39.24 -49.01 -32.55 4.01 11 0 "[ . 1 . 2]"
139 . 1 115 HIS C 1 116 PHE N 1 116 PHE CA 1 116 PHE C -67.80 -56.60 -58.77 -60.22 -60.67 3.84 15 0 "[ . 1 . 2]"
140 . 1 116 PHE N 1 116 PHE CA 1 116 PHE C 1 117 VAL N -47.70 -34.00 -56.13 -60.59 -52.11 12.89 16 17 "[***** **** **-*+***2]"
141 . 1 116 PHE C 1 117 VAL N 1 117 VAL CA 1 117 VAL C -71.80 -50.90 -67.47 -68.32 -68.39 . . 0 "[ . 1 . 2]"
142 . 1 117 VAL N 1 117 VAL CA 1 117 VAL C 1 118 THR N -46.30 -29.70 -25.22 -33.20 -18.33 11.37 20 9 "[* .* *- * . ***+]"
143 . 1 117 VAL C 1 118 THR N 1 118 THR CA 1 118 THR C -68.60 -60.10 -69.07 -61.86 -65.41 7.00 20 2 "[ . 1 . -+]"
144 . 1 118 THR N 1 118 THR CA 1 118 THR C 1 119 GLN N -48.80 -28.80 -41.70 -56.20 -31.98 7.40 16 1 "[ . 1 .+ 2]"
145 . 1 118 THR C 1 119 GLN N 1 119 GLN CA 1 119 GLN C -66.90 -59.00 -63.11 -58.86 -61.33 9.32 12 2 "[- . 1 + . 2]"
146 . 1 119 GLN N 1 119 GLN CA 1 119 GLN C 1 120 LEU N -48.50 -37.00 -26.32 -26.21 -26.89 18.89 12 18 "[***********+* *-***2]"
147 . 1 119 GLN C 1 120 LEU N 1 120 LEU CA 1 120 LEU C -70.40 -58.10 -69.65 -76.12 -62.15 5.72 7 1 "[ . + 1 . 2]"
148 . 1 120 LEU N 1 120 LEU CA 1 120 LEU C 1 121 ARG N -45.90 -22.20 -52.91 -38.37 -46.48 19.26 7 13 "[ ***+-** *** ***]"
149 . 1 120 LEU C 1 121 ARG N 1 121 ARG CA 1 121 ARG C -107.00 -27.00 -84.80 -140.35 -69.50 33.35 3 2 "[ + . 1 .- 2]"
150 . 1 121 ARG N 1 121 ARG CA 1 121 ARG C 1 122 TYR N -97.00 -0.50 2.19 -13.43 -92.08 34.94 3 14 "[ +******* * *** -*]"
151 . 1 121 ARG C 1 122 TYR N 1 122 TYR CA 1 122 TYR C -114.60 -63.50 -52.88 -72.65 70.77 134.27 1 15 "[+****-* ** **** **2]"
152 . 1 122 TYR N 1 122 TYR CA 1 122 TYR C 1 123 GLY N -16.80 23.00 -22.33 -39.44 -2.91 22.64 3 13 "[ -+** ***** *** * 2]"
153 . 1 122 TYR C 1 123 GLY N 1 123 GLY CA 1 123 GLY C -87.00 -17.00 -60.19 -71.67 -83.31 89.91 3 1 "[ + . 1 . 2]"
154 . 1 123 GLY N 1 123 GLY CA 1 123 GLY C 1 124 LYS N -77.00 -17.00 -34.64 -51.83 -68.84 61.54 3 3 "[ -+ . 1 * . 2]"
155 . 1 123 GLY C 1 124 LYS N 1 124 LYS CA 1 124 LYS C -143.60 -81.60 -133.19 91.72 -82.65 124.68 3 2 "[ + . -1 . 2]"
stop_
save_
save_dihedral_constraint_statistics_2
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 1
_TA_constraint_stats_list.Viol_count 0
_TA_constraint_stats_list.Viol_total 0.00
_TA_constraint_stats_list.Viol_max 0.00
_TA_constraint_stats_list.Viol_rms 0.00
_TA_constraint_stats_list.Viol_average_all_restraints 0.00
_TA_constraint_stats_list.Viol_average_violations_only 0.00
_TA_constraint_stats_list.Cutoff_violation_report 5.00
_TA_constraint_stats_list.Details .
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 ALA CA 1 2 ALA N 1 1 MET C 1 1 MET CA 170.00 -170.00 177.83 174.87 -176.67 . . 0 "[ . 1 . 2]"
stop_
save_
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