Mercurial > repos > bgruening > openduck_chunk

comparison test-data/protein_out_prot.pdb @ 0:89c3bd4f50a3 draft default tip

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openduck commit a10eecd64de8f147547c4e3929497f87773c43f9"
author bgruening
date Thu, 16 Apr 2020 08:25:04 -0400
parents
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comparison
equal deleted inserted replaced
-1:000000000000 0:89c3bd4f50a3
1 ATOM 1 HH31 ACE 1 11.587 15.836 30.944 1.00 0.00
2 ATOM 2 CH3 ACE 1 11.982 16.349 30.067 1.00 0.00
3 ATOM 3 HH32 ACE 1 11.223 17.020 29.665 1.00 0.00
4 ATOM 4 HH33 ACE 1 12.255 15.615 29.309 1.00 0.00
5 ATOM 5 C ACE 1 13.223 17.171 30.422 1.00 0.00
6 ATOM 6 O ACE 1 13.659 17.198 31.578 1.00 0.00
7 ATOM 7 N ASP 2 13.794 17.834 29.424 1.00 0.00
8 ATOM 8 H ASP 2 13.416 17.784 28.489 1.00 0.00
9 ATOM 9 CA ASP 2 15.000 18.614 29.639 1.00 0.00
10 ATOM 10 HA ASP 2 15.137 18.814 30.702 1.00 0.00
11 ATOM 11 CB ASP 2 16.212 17.830 29.129 1.00 0.00
12 ATOM 12 HB2 ASP 2 17.106 18.364 29.452 1.00 0.00
13 ATOM 13 HB3 ASP 2 16.196 16.840 29.585 1.00 0.00
14 ATOM 14 CG ASP 2 16.225 17.690 27.612 1.00 0.00
15 ATOM 15 OD1 ASP 2 15.147 17.775 26.988 1.00 0.00
16 ATOM 16 OD2 ASP 2 17.317 17.483 27.041 1.00 0.00
17 ATOM 17 C ASP 2 14.957 19.967 28.957 1.00 0.00
18 ATOM 18 O ASP 2 13.940 20.366 28.393 1.00 0.00
19 ATOM 19 N GLU 3 16.091 20.657 29.008 1.00 0.00
20 ATOM 20 H GLU 3 16.880 20.249 29.489 1.00 0.00
21 ATOM 21 CA GLU 3 16.253 21.976 28.408 1.00 0.00
22 ATOM 22 HA GLU 3 15.350 22.269 27.872 1.00 0.00
23 ATOM 23 CB GLU 3 16.513 22.995 29.523 1.00 0.00
24 ATOM 24 HB2 GLU 3 15.593 23.045 30.105 1.00 0.00
25 ATOM 25 HB3 GLU 3 17.308 22.572 30.137 1.00 0.00
26 ATOM 26 CG GLU 3 16.905 24.389 29.079 1.00 0.00
27 ATOM 27 HG2 GLU 3 17.834 24.333 28.512 1.00 0.00
28 ATOM 28 HG3 GLU 3 16.110 24.767 28.436 1.00 0.00
29 ATOM 29 CD GLU 3 17.089 25.326 30.261 1.00 0.00
30 ATOM 30 OE1 GLU 3 16.075 25.734 30.868 1.00 0.00
31 ATOM 31 OE2 GLU 3 18.252 25.643 30.595 1.00 0.00
32 ATOM 32 C GLU 3 17.442 21.903 27.445 1.00 0.00
33 ATOM 33 O GLU 3 18.591 21.823 27.880 1.00 0.00
34 ATOM 34 N CYS 4 17.163 21.906 26.143 1.00 0.00
35 ATOM 35 H CYS 4 16.202 21.930 25.832 1.00 0.00
36 ATOM 36 CA CYS 4 18.219 21.828 25.130 1.00 0.00
37 ATOM 37 HA CYS 4 18.903 21.014 25.369 1.00 0.00
38 ATOM 38 CB CYS 4 17.611 21.567 23.745 1.00 0.00
39 ATOM 39 HB2 CYS 4 16.992 20.670 23.774 1.00 0.00
40 ATOM 40 HB3 CYS 4 17.003 22.418 23.440 1.00 0.00
41 ATOM 41 SG CYS 4 18.818 21.304 22.408 1.00 0.00
42 ATOM 42 HG CYS 4 17.920 21.125 21.443 1.00 0.00
43 ATOM 43 C CYS 4 19.046 23.114 25.104 1.00 0.00
44 ATOM 44 O CYS 4 18.541 24.186 24.766 1.00 0.00
45 ATOM 45 N NME 5 20.321 22.991 25.461 1.00 0.00
46 ATOM 46 H NME 5 20.676 22.079 25.708 1.00 0.00
47 ATOM 47 CH3 NME 5 21.237 24.128 25.511 1.00 0.00
48 ATOM 48 HH31 NME 5 20.708 25.035 25.219 1.00 0.00
49 ATOM 49 HH32 NME 5 21.620 24.242 26.525 1.00 0.00
50 ATOM 50 HH33 NME 5 22.068 23.956 24.827 1.00 0.00
51 TER
52 ATOM 51 HH31 ACE 6 18.315 22.273 36.560 1.00 0.00
53 ATOM 52 CH3 ACE 6 18.810 22.050 35.615 1.00 0.00
54 ATOM 53 HH32 ACE 6 19.868 21.859 35.795 1.00 0.00
55 ATOM 54 HH33 ACE 6 18.705 22.899 34.940 1.00 0.00
56 ATOM 55 C ACE 6 18.198 20.820 34.951 1.00 0.00
57 ATOM 56 O ACE 6 17.267 20.217 35.484 1.00 0.00
58 ATOM 57 N SER 7 18.724 20.448 33.789 1.00 0.00
59 ATOM 58 H SER 7 19.475 20.970 33.360 1.00 0.00
60 ATOM 59 CA SER 7 18.207 19.284 33.090 1.00 0.00
61 ATOM 60 HA SER 7 17.142 19.417 32.898 1.00 0.00
62 ATOM 61 CB SER 7 18.924 19.084 31.753 1.00 0.00
63 ATOM 62 HB2 SER 7 19.997 19.197 31.907 1.00 0.00
64 ATOM 63 HB3 SER 7 18.714 18.079 31.386 1.00 0.00
65 ATOM 64 OG SER 7 18.480 20.037 30.800 1.00 0.00
66 ATOM 65 HG SER 7 18.940 19.897 29.969 1.00 0.00
67 ATOM 66 C SER 7 18.403 18.074 33.978 1.00 0.00
68 ATOM 67 O SER 7 17.544 17.195 34.039 1.00 0.00
69 ATOM 68 N NME 8 19.532 18.030 34.678 1.00 0.00
70 ATOM 69 H NME 8 20.226 18.761 34.612 1.00 0.00
71 ATOM 70 CH3 NME 8 19.793 16.911 35.566 1.00 0.00
72 ATOM 71 HH31 NME 8 18.957 16.213 35.527 1.00 0.00
73 ATOM 72 HH32 NME 8 20.705 16.403 35.253 1.00 0.00
74 ATOM 73 HH33 NME 8 19.913 17.276 36.586 1.00 0.00
75 TER
76 ATOM 74 HH31 ACE 9 17.696 9.121 30.186 1.00 0.00
77 ATOM 75 CH3 ACE 9 17.754 10.199 30.338 1.00 0.00
78 ATOM 76 HH32 ACE 9 18.263 10.407 31.279 1.00 0.00
79 ATOM 77 HH33 ACE 9 16.748 10.616 30.370 1.00 0.00
80 ATOM 78 C ACE 9 18.520 10.868 29.215 1.00 0.00
81 ATOM 79 O ACE 9 18.974 10.180 28.300 1.00 0.00
82 ATOM 80 N ILE 10 18.672 12.189 29.259 1.00 0.00
83 ATOM 81 H ILE 10 18.286 12.738 30.014 1.00 0.00
84 ATOM 82 CA ILE 10 19.397 12.884 28.198 1.00 0.00
85 ATOM 83 HA ILE 10 19.802 12.158 27.493 1.00 0.00
86 ATOM 84 CB ILE 10 18.502 13.881 27.448 1.00 0.00
87 ATOM 85 HB ILE 10 18.234 14.703 28.112 1.00 0.00
88 ATOM 86 CG2 ILE 10 19.259 14.430 26.238 1.00 0.00
89 ATOM 87 HG21 ILE 10 19.527 13.609 25.573 1.00 0.00
90 ATOM 88 HG22 ILE 10 18.626 15.138 25.703 1.00 0.00
91 ATOM 89 HG23 ILE 10 20.165 14.935 26.574 1.00 0.00
92 ATOM 90 CG1 ILE 10 17.202 13.204 27.007 1.00 0.00
93 ATOM 91 HG12 ILE 10 17.460 12.463 26.251 1.00 0.00
94 ATOM 92 HG13 ILE 10 16.783 12.702 27.879 1.00 0.00
95 ATOM 93 CD1 ILE 10 16.171 14.176 26.436 1.00 0.00
96 ATOM 94 HD11 ILE 10 16.589 14.678 25.564 1.00 0.00
97 ATOM 95 HD12 ILE 10 15.276 13.627 26.144 1.00 0.00
98 ATOM 96 HD13 ILE 10 15.912 14.917 27.192 1.00 0.00
99 ATOM 97 C ILE 10 20.594 13.670 28.712 1.00 0.00
100 ATOM 98 O ILE 10 20.457 14.541 29.570 1.00 0.00
101 ATOM 99 N GLN 11 21.766 13.368 28.167 1.00 0.00
102 ATOM 100 H GLN 11 21.824 12.637 27.472 1.00 0.00
103 ATOM 101 CA GLN 11 22.991 14.052 28.552 1.00 0.00
104 ATOM 102 HA GLN 11 23.008 14.204 29.631 1.00 0.00
105 ATOM 103 CB GLN 11 24.213 13.215 28.156 1.00 0.00
106 ATOM 104 HB2 GLN 11 24.076 12.227 28.595 1.00 0.00
107 ATOM 105 HB3 GLN 11 24.202 13.133 27.069 1.00 0.00
108 ATOM 106 CG GLN 11 25.553 13.793 28.610 1.00 0.00
109 ATOM 107 HG2 GLN 11 25.527 14.871 28.448 1.00 0.00
110 ATOM 108 HG3 GLN 11 25.700 13.589 29.671 1.00 0.00
111 ATOM 109 CD GLN 11 26.728 13.213 27.835 1.00 0.00
112 ATOM 110 OE1 GLN 11 27.828 13.057 28.372 1.00 0.00
113 ATOM 111 NE2 GLN 11 26.504 12.911 26.559 1.00 0.00
114 ATOM 112 HE21 GLN 11 27.248 12.523 25.997 1.00 0.00
115 ATOM 113 HE22 GLN 11 25.591 13.071 26.158 1.00 0.00
116 ATOM 114 C GLN 11 23.088 15.417 27.878 1.00 0.00
117 ATOM 115 O GLN 11 22.808 15.560 26.684 1.00 0.00
118 ATOM 116 N GLN 12 23.479 16.422 28.657 1.00 0.00
119 ATOM 117 H GLN 12 23.652 16.258 29.639 1.00 0.00
120 ATOM 118 CA GLN 12 23.661 17.774 28.139 1.00 0.00
121 ATOM 119 HA GLN 12 23.498 17.777 27.061 1.00 0.00
122 ATOM 120 CB GLN 12 22.670 18.747 28.787 1.00 0.00
123 ATOM 121 HB2 GLN 12 22.750 18.609 29.865 1.00 0.00
124 ATOM 122 HB3 GLN 12 22.997 19.753 28.525 1.00 0.00
125 ATOM 123 CG GLN 12 21.219 18.556 28.356 1.00 0.00
126 ATOM 124 HG2 GLN 12 20.902 17.561 28.669 1.00 0.00
127 ATOM 125 HG3 GLN 12 20.598 19.306 28.846 1.00 0.00
128 ATOM 126 CD GLN 12 21.030 18.675 26.854 1.00 0.00
129 ATOM 127 OE1 GLN 12 21.644 19.520 26.207 1.00 0.00
130 ATOM 128 NE2 GLN 12 20.164 17.835 26.295 1.00 0.00
131 ATOM 129 HE21 GLN 12 20.001 17.872 25.299 1.00 0.00
132 ATOM 130 HE22 GLN 12 19.674 17.164 26.869 1.00 0.00
133 ATOM 131 C GLN 12 25.094 18.187 28.458 1.00 0.00
134 ATOM 132 O GLN 12 25.929 17.340 28.772 1.00 0.00
135 ATOM 133 N NME 13 25.380 19.482 28.377 1.00 0.00
136 ATOM 134 H NME 13 24.681 20.161 28.114 1.00 0.00
137 ATOM 135 CH3 NME 13 26.721 19.953 28.669 1.00 0.00
138 ATOM 136 HH31 NME 13 27.354 19.107 28.935 1.00 0.00
139 ATOM 137 HH32 NME 13 27.131 20.451 27.790 1.00 0.00
140 ATOM 138 HH33 NME 13 26.687 20.656 29.501 1.00 0.00
141 TER
142 END