Ticket #4772: 2yjb_ZnPth_out.pdbqt

File 2yjb_ZnPth_out.pdbqt, 13.6 KB (added by ana.dolinar@…, 4 years ago)

Added by email2trac

Line 
1MODEL 1
2REMARK VINA RESULT: -6.1 0.000 0.000
3REMARK 0 active torsions:
4REMARK status: ('A' for Active; 'I' for Inactive)
5ROOT
6ATOM 1 C *** d * -0.578 7.977 -3.544 0.00 0.00 0.017 C
7ATOM 2 C *** d * -0.190 7.443 -2.381 0.00 0.00 -0.018 C
8ATOM 3 C *** d * 1.310 7.542 -1.990 0.00 0.00 0.080 C
9ATOM 4 C *** d * 1.914 8.469 -2.765 0.00 0.00 0.107 C
10ATOM 5 N *** d * 1.510 8.730 -3.937 0.00 0.00 -0.181 N
11ATOM 6 C *** d * 0.306 8.624 -4.311 0.00 0.00 0.108 C
12ATOM 7 S *** d * 3.170 9.345 -2.392 0.00 0.00 -0.034 SA
13ATOM 8 O *** d * 2.508 9.111 -4.704 0.00 0.00 -0.080 OA
14ATOM 9 C *** d * 4.324 13.391 -7.656 0.00 0.00 0.035 C
15ATOM 10 C *** d * 6.059 13.468 -7.033 0.00 0.00 0.052 C
16ATOM 11 C *** d * 6.225 12.593 -6.035 0.00 0.00 0.083 C
17ATOM 12 N *** d * 5.224 11.996 -5.543 0.00 0.00 -0.182 N
18ATOM 13 C *** d * 4.043 12.449 -5.578 0.00 0.00 0.121 C
19ATOM 14 C *** d * 3.494 12.933 -6.713 0.00 0.00 0.001 C
20ATOM 15 O *** d * 5.266 10.837 -4.921 0.00 0.00 -0.080 OA
21ATOM 16 S *** d * 2.595 12.690 -4.377 0.00 0.00 -0.030 SA
22ATOM 17 Zn *** d * 3.518 10.620 -4.237 0.00 0.00 0.000 Zn
23ENDROOT
24TORSDOF 0
25ENDMDL
26MODEL 2
27REMARK VINA RESULT: -5.9 20.281 21.347
28REMARK 0 active torsions:
29REMARK status: ('A' for Active; 'I' for Inactive)
30ROOT
31ATOM 1 C *** d * 15.570 4.111 4.844 0.00 0.00 0.017 C
32ATOM 2 C *** d * 14.621 3.449 5.513 0.00 0.00 -0.018 C
33ATOM 3 C *** d * 14.878 1.961 5.878 0.00 0.00 0.080 C
34ATOM 4 C *** d * 16.195 1.690 5.740 0.00 0.00 0.107 C
35ATOM 5 N *** d * 16.925 2.311 4.913 0.00 0.00 -0.181 N
36ATOM 6 C *** d * 16.728 3.508 4.555 0.00 0.00 0.108 C
37ATOM 7 S *** d * 17.026 0.603 6.523 0.00 0.00 -0.034 SA
38ATOM 8 O *** d * 17.899 1.542 4.475 0.00 0.00 -0.080 OA
39ATOM 9 C *** d * 23.389 1.130 4.370 0.00 0.00 0.035 C
40ATOM 10 C *** d * 23.567 -0.625 4.912 0.00 0.00 0.052 C
41ATOM 11 C *** d * 22.373 -1.119 5.257 0.00 0.00 0.083 C
42ATOM 12 N *** d * 21.371 -0.351 5.346 0.00 0.00 -0.182 N
43ATOM 13 C *** d * 21.450 0.890 5.580 0.00 0.00 0.121 C
44ATOM 14 C *** d * 22.304 1.693 4.909 0.00 0.00 0.001 C
45ATOM 15 O *** d * 20.116 -0.728 5.222 0.00 0.00 -0.080 OA
46ATOM 16 S *** d * 20.631 2.158 6.728 0.00 0.00 -0.030 SA
47ATOM 17 Zn *** d * 19.126 0.812 5.689 0.00 0.00 0.000 Zn
48ENDROOT
49TORSDOF 0
50ENDMDL
51MODEL 3
52REMARK VINA RESULT: -5.6 1.336 6.645
53REMARK 0 active torsions:
54REMARK status: ('A' for Active; 'I' for Inactive)
55ROOT
56ATOM 1 C *** d * 6.149 12.641 -6.072 0.00 0.00 0.017 C
57ATOM 2 C *** d * 5.664 13.367 -7.085 0.00 0.00 -0.018 C
58ATOM 3 C *** d * 4.292 12.963 -7.690 0.00 0.00 0.080 C
59ATOM 4 C *** d * 3.659 12.124 -6.841 0.00 0.00 0.107 C
60ATOM 5 N *** d * 4.294 11.361 -6.054 0.00 0.00 -0.181 N
61ATOM 6 C *** d * 5.432 11.631 -5.571 0.00 0.00 0.108 C
62ATOM 7 S *** d * 2.103 11.931 -6.682 0.00 0.00 -0.034 SA
63ATOM 8 O *** d * 3.618 10.256 -5.823 0.00 0.00 -0.080 OA
64ATOM 9 C *** d * 1.219 7.405 -1.768 0.00 0.00 0.035 C
65ATOM 10 C *** d * -0.415 7.077 -2.561 0.00 0.00 0.052 C
66ATOM 11 C *** d * -0.496 7.727 -3.727 0.00 0.00 0.083 C
67ATOM 12 N *** d * 0.395 8.568 -4.046 0.00 0.00 -0.182 N
68ATOM 13 C *** d * 1.109 9.193 -3.209 0.00 0.00 0.121 C
69ATOM 14 C *** d * 1.734 8.564 -2.189 0.00 0.00 0.001 C
70ATOM 15 O *** d * 0.694 8.921 -5.278 0.00 0.00 -0.080 OA
71ATOM 16 S *** d * 1.666 10.978 -2.893 0.00 0.00 -0.030 SA
72ATOM 17 Zn *** d * 1.908 10.353 -5.062 0.00 0.00 0.000 Zn
73ENDROOT
74TORSDOF 0
75ENDMDL
76MODEL 4
77REMARK VINA RESULT: -5.4 23.124 23.871
78REMARK 0 active torsions:
79REMARK status: ('A' for Active; 'I' for Inactive)
80ROOT
81ATOM 1 C *** d * -6.704 -6.646 -21.735 0.00 0.00 0.017 C
82ATOM 2 C *** d * -6.334 -6.774 -20.456 0.00 0.00 -0.018 C
83ATOM 3 C *** d * -5.193 -5.865 -19.925 0.00 0.00 0.080 C
84ATOM 4 C *** d * -4.996 -4.844 -20.789 0.00 0.00 0.107 C
85ATOM 5 N *** d * -5.240 -4.956 -22.026 0.00 0.00 -0.181 N
86ATOM 6 C *** d * -6.132 -5.715 -22.506 0.00 0.00 0.108 C
87ATOM 7 S *** d * -4.444 -3.407 -20.450 0.00 0.00 -0.034 SA
88ATOM 8 O *** d * -4.439 -4.191 -22.736 0.00 0.00 -0.080 OA
89ATOM 9 C *** d * -4.471 0.074 -26.219 0.00 0.00 0.035 C
90ATOM 10 C *** d * -3.164 1.111 -25.432 0.00 0.00 0.052 C
91ATOM 11 C *** d * -2.780 0.562 -24.275 0.00 0.00 0.083 C
92ATOM 12 N *** d * -3.423 -0.417 -23.794 0.00 0.00 -0.182 N
93ATOM 13 C *** d * -4.640 -0.655 -24.046 0.00 0.00 0.121 C
94ATOM 14 C *** d * -5.126 -0.650 -25.306 0.00 0.00 0.001 C
95ATOM 15 O *** d * -2.929 -1.310 -22.964 0.00 0.00 -0.080 OA
96ATOM 16 S *** d * -6.215 -1.085 -23.082 0.00 0.00 -0.030 SA
97ATOM 17 Zn *** d * -4.430 -2.338 -22.451 0.00 0.00 0.000 Zn
98ENDROOT
99TORSDOF 0
100ENDMDL
101MODEL 5
102REMARK VINA RESULT: -5.4 2.924 3.315
103REMARK 0 active torsions:
104REMARK status: ('A' for Active; 'I' for Inactive)
105ROOT
106ATOM 1 C *** d * 1.689 9.034 -2.286 0.00 0.00 0.017 C
107ATOM 2 C *** d * 1.922 10.055 -1.456 0.00 0.00 -0.018 C
108ATOM 3 C *** d * 3.042 11.066 -1.828 0.00 0.00 0.080 C
109ATOM 4 C *** d * 3.365 10.913 -3.131 0.00 0.00 0.107 C
110ATOM 5 N *** d * 3.242 9.803 -3.728 0.00 0.00 -0.181 N
111ATOM 6 C *** d * 2.373 8.932 -3.430 0.00 0.00 0.108 C
112ATOM 7 S *** d * 3.939 12.015 -4.102 0.00 0.00 -0.034 SA
113ATOM 8 O *** d * 4.141 9.677 -4.680 0.00 0.00 -0.080 OA
114ATOM 9 C *** d * 4.634 9.091 -10.133 0.00 0.00 0.035 C
115ATOM 10 C *** d * 5.896 10.396 -10.460 0.00 0.00 0.052 C
116ATOM 11 C *** d * 6.139 11.087 -9.342 0.00 0.00 0.083 C
117ATOM 12 N *** d * 5.412 10.915 -8.320 0.00 0.00 -0.182 N
118ATOM 13 C *** d * 4.218 10.499 -8.364 0.00 0.00 0.121 C
119ATOM 14 C *** d * 3.861 9.419 -9.092 0.00 0.00 0.001 C
120ATOM 15 O *** d * 5.783 11.152 -7.080 0.00 0.00 -0.080 OA
121ATOM 16 S *** d * 2.537 10.972 -7.624 0.00 0.00 -0.030 SA
122ATOM 17 Zn *** d * 4.197 10.926 -6.076 0.00 0.00 0.000 Zn
123ENDROOT
124TORSDOF 0
125ENDMDL
126MODEL 6
127REMARK VINA RESULT: -5.3 19.543 22.333
128REMARK 0 active torsions:
129REMARK status: ('A' for Active; 'I' for Inactive)
130ROOT
131ATOM 1 C *** d * 10.397 -4.649 3.392 0.00 0.00 0.017 C
132ATOM 2 C *** d * 9.546 -3.882 4.080 0.00 0.00 -0.018 C
133ATOM 3 C *** d * 8.126 -4.439 4.375 0.00 0.00 0.080 C
134ATOM 4 C *** d * 8.117 -5.773 4.162 0.00 0.00 0.107 C
135ATOM 5 N *** d * 8.890 -6.324 3.325 0.00 0.00 -0.181 N
136ATOM 6 C *** d * 10.037 -5.883 3.023 0.00 0.00 0.108 C
137ATOM 7 S *** d * 7.189 -6.839 4.861 0.00 0.00 -0.034 SA
138ATOM 8 O *** d * 8.337 -7.401 2.810 0.00 0.00 -0.080 OA
139ATOM 9 C *** d * 8.993 -12.855 2.418 0.00 0.00 0.035 C
140ATOM 10 C *** d * 7.291 -13.393 2.884 0.00 0.00 0.052 C
141ATOM 11 C *** d * 6.566 -12.337 3.268 0.00 0.00 0.083 C
142ATOM 12 N *** d * 7.124 -11.214 3.436 0.00 0.00 -0.182 N
143ATOM 13 C *** d * 8.350 -11.067 3.713 0.00 0.00 0.121 C
144ATOM 14 C *** d * 9.321 -11.713 3.032 0.00 0.00 0.001 C
145ATOM 15 O *** d * 6.515 -10.049 3.359 0.00 0.00 -0.080 OA
146ATOM 16 S *** d * 9.403 -10.086 4.947 0.00 0.00 -0.030 SA
147ATOM 17 Zn *** d * 7.823 -8.811 3.933 0.00 0.00 0.000 Zn
148ENDROOT
149TORSDOF 0
150ENDMDL
151MODEL 7
152REMARK VINA RESULT: -5.3 3.603 6.936
153REMARK 0 active torsions:
154REMARK status: ('A' for Active; 'I' for Inactive)
155ROOT
156ATOM 1 C *** d * 6.505 12.698 -11.300 0.00 0.00 0.017 C
157ATOM 2 C *** d * 6.885 11.582 -11.929 0.00 0.00 -0.018 C
158ATOM 3 C *** d * 7.002 10.273 -11.100 0.00 0.00 0.080 C
159ATOM 4 C *** d * 6.357 10.432 -9.923 0.00 0.00 0.107 C
160ATOM 5 N *** d * 6.239 11.565 -9.370 0.00 0.00 -0.181 N
161ATOM 6 C *** d * 6.183 12.659 -10.003 0.00 0.00 0.108 C
162ATOM 7 S *** d * 5.681 9.305 -9.053 0.00 0.00 -0.034 SA
163ATOM 8 O *** d * 6.195 11.447 -8.061 0.00 0.00 -0.080 OA
164ATOM 9 C *** d * 2.929 12.381 -3.726 0.00 0.00 0.035 C
165ATOM 10 C *** d * 3.070 10.743 -2.889 0.00 0.00 0.052 C
166ATOM 11 C *** d * 3.768 9.897 -3.654 0.00 0.00 0.083 C
167ATOM 12 N *** d * 4.069 10.218 -4.841 0.00 0.00 -0.182 N
168ATOM 13 C *** d * 3.416 11.049 -5.536 0.00 0.00 0.121 C
169ATOM 14 C *** d * 3.047 12.256 -5.052 0.00 0.00 0.001 C
170ATOM 15 O *** d * 5.085 9.730 -5.521 0.00 0.00 -0.080 OA
171ATOM 16 S *** d * 2.697 11.159 -7.287 0.00 0.00 -0.030 SA
172ATOM 17 Zn *** d * 4.844 10.421 -7.263 0.00 0.00 0.000 Zn
173ENDROOT
174TORSDOF 0
175ENDMDL
176MODEL 8
177REMARK VINA RESULT: -5.3 1.824 6.581
178REMARK 0 active torsions:
179REMARK status: ('A' for Active; 'I' for Inactive)
180ROOT
181ATOM 1 C *** d * 6.487 14.115 -7.396 0.00 0.00 0.017 C
182ATOM 2 C *** d * 5.932 13.926 -8.598 0.00 0.00 -0.018 C
183ATOM 3 C *** d * 5.022 12.684 -8.801 0.00 0.00 0.080 C
184ATOM 4 C *** d * 4.678 12.180 -7.595 0.00 0.00 0.107 C
185ATOM 5 N *** d * 5.424 12.304 -6.579 0.00 0.00 -0.181 N
186ATOM 6 C *** d * 6.211 13.277 -6.392 0.00 0.00 0.108 C
187ATOM 7 S *** d * 3.369 11.377 -7.241 0.00 0.00 -0.034 SA
188ATOM 8 O *** d * 5.276 11.284 -5.760 0.00 0.00 -0.080 OA
189ATOM 9 C *** d * 3.668 10.023 -0.647 0.00 0.00 0.035 C
190ATOM 10 C *** d * 2.531 8.621 -1.029 0.00 0.00 0.052 C
191ATOM 11 C *** d * 2.393 8.493 -2.353 0.00 0.00 0.083 C
192ATOM 12 N *** d * 2.861 9.379 -3.127 0.00 0.00 -0.182 N
193ATOM 13 C *** d * 3.054 10.583 -2.790 0.00 0.00 0.121 C
194ATOM 14 C *** d * 3.687 10.914 -1.643 0.00 0.00 0.001 C
195ATOM 15 O *** d * 3.200 9.181 -4.384 0.00 0.00 -0.080 OA
196ATOM 16 S *** d * 2.693 12.311 -3.482 0.00 0.00 -0.030 SA
197ATOM 17 Zn *** d * 3.590 10.914 -5.030 0.00 0.00 0.000 Zn
198ENDROOT
199TORSDOF 0
200ENDMDL
201MODEL 9
202REMARK VINA RESULT: -5.3 1.825 2.195
203REMARK 0 active torsions:
204REMARK status: ('A' for Active; 'I' for Inactive)
205ROOT
206ATOM 1 C *** d * -2.919 9.669 -3.716 0.00 0.00 0.017 C
207ATOM 2 C *** d * -2.899 8.491 -3.083 0.00 0.00 -0.018 C
208ATOM 3 C *** d * -1.580 7.671 -3.096 0.00 0.00 0.080 C
209ATOM 4 C *** d * -0.560 8.471 -3.475 0.00 0.00 0.107 C
210ATOM 5 N *** d * -0.735 9.466 -4.239 0.00 0.00 -0.181 N
211ATOM 6 C *** d * -1.806 10.137 -4.292 0.00 0.00 0.108 C
212ATOM 7 S *** d * 0.959 8.325 -3.077 0.00 0.00 -0.034 SA
213ATOM 8 O *** d * 0.335 9.693 -4.969 0.00 0.00 -0.080 OA
214ATOM 9 C *** d * 4.201 13.494 -5.938 0.00 0.00 0.035 C
215ATOM 10 C *** d * 5.702 12.427 -5.827 0.00 0.00 0.052 C
216ATOM 11 C *** d * 5.359 11.195 -5.434 0.00 0.00 0.083 C
217ATOM 12 N *** d * 4.180 10.963 -5.037 0.00 0.00 -0.182 N
218ATOM 13 C *** d * 3.412 11.841 -4.548 0.00 0.00 0.121 C
219ATOM 14 C *** d * 3.229 13.042 -5.139 0.00 0.00 0.001 C
220ATOM 15 O *** d * 3.593 9.785 -5.063 0.00 0.00 -0.080 OA
221ATOM 16 S *** d * 2.272 12.031 -3.045 0.00 0.00 -0.030 SA
222ATOM 17 Zn *** d * 1.972 10.061 -4.132 0.00 0.00 0.000 Zn
223ENDROOT
224TORSDOF 0
225ENDMDL