-
Notifications
You must be signed in to change notification settings - Fork 1
Expand file tree
/
Copy pathuser_defined.txt
More file actions
158 lines (157 loc) · 10.7 KB
/
user_defined.txt
File metadata and controls
158 lines (157 loc) · 10.7 KB
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
[ Settings ]
QM_atoms
290 HID CB 4423 7.642829418 5.747635365 6.631662846
290 HID HB1 4424 7.690435886 5.791911602 6.719151974
290 HID HB2 4425 7.702376842 5.734309196 6.541343212
290 HID CG 4426 7.616473675 5.602392197 6.675217152
290 HID ND1 4427 7.564018726 5.549627781 6.790104389
290 HID HD1 4428 7.526696682 5.608877659 6.862887859
290 HID CE1 4429 7.573244572 5.417556286 6.787623882
290 HID HE1 4430 7.525365353 5.356580257 6.862813473
290 HID NE2 4431 7.630198002 5.375784874 6.671539783
290 HID CD2 4432 7.659914494 5.495519638 6.606870174
290 HID HD2 4433 7.729931355 5.498696804 6.524702549
361 BCL MG 5807 7.683570385 5.063692570 6.584101200
361 BCL CHA 5808 7.531836033 5.139747143 6.278742790
361 BCL CHB 5809 7.987795353 5.096710682 6.448209286
361 BCL HB 5810 8.083442688 5.096199036 6.395521641
361 BCL CHC 5811 7.814235210 5.021772861 6.903957844
361 BCL HC 5812 7.851527691 5.018221855 7.006530285
361 BCL CHD 5813 7.359744549 5.040185928 6.723926067
361 BCL HD 5814 7.258452892 5.027849674 6.762816906
361 BCL NA 5815 7.753630161 5.119248390 6.392760754
361 BCL C1A 5816 7.678139210 5.146765232 6.279248714
361 BCL C2A 5817 7.772366047 5.173073292 6.161059380
361 BCL H2A 5818 7.741616726 5.104634762 6.081992149
361 BCL C3A 5819 7.915298939 5.128438950 6.214245319
361 BCL H3A 5820 7.984674931 5.208302975 6.187982559
361 BCL C4A 5821 7.882617474 5.120051384 6.361024380
361 BCL CMA 5822 7.980242252 4.998773575 6.148866177
361 BCL HMA1 5823 7.995429516 5.014780521 6.042123318
361 BCL HMA2 5824 8.076402664 4.968633652 6.190407276
361 BCL HMA3 5825 7.917727947 4.909976006 6.158241272
361 BCL CAA 5826 7.768483639 5.320479870 6.096829414
361 BCL HAA1 5827 7.665284634 5.355340481 6.092859745
361 BCL HAA2 5828 7.815582752 5.388143539 6.168132782
361 BCL CBA 5829 7.842191219 5.337941170 5.958085537
361 BCL HBA1 5830 7.917473316 5.259928226 5.946791172
361 BCL HBA2 5831 7.770873547 5.300601959 5.884596348
361 BCL CGA 5832 7.899407864 5.467927933 5.928728580
361 BCL O1A 5833 8.010623932 5.496682644 5.976661205
361 BCL O2A 5834 7.857522488 5.527310848 5.809669495
361 BCL NB 5835 7.874383450 5.045281887 6.658605099
361 BCL C1B 5836 7.988764286 5.065280914 6.585796833
361 BCL C2B 5837 8.105936050 5.045049191 6.668245792
361 BCL C3B 5838 8.062519073 5.026109695 6.805037975
361 BCL C4B 5839 7.909644604 5.038672924 6.795808315
361 BCL CMB 5840 8.254802704 5.071747303 6.623473644
361 BCL HMB1 5841 8.265584946 5.078371525 6.515211582
361 BCL HMB2 5842 8.301811218 5.163771629 6.658155918
361 BCL HMB3 5843 8.315633774 4.983325481 6.642509937
361 BCL CAB 5844 8.151800156 4.995087624 6.933963299
361 BCL OBB 5845 8.274002075 4.980711460 6.919415951
361 BCL CBB 5846 8.108270645 5.007616520 7.084311962
361 BCL HBB1 5847 8.184768677 5.017258167 7.161359310
361 BCL HBB2 5848 8.052972794 5.101514816 7.081819057
361 BCL HBB3 5849 8.053249359 4.916934013 7.109417439
361 BCL NC 5850 7.592654705 5.027662277 6.792103291
361 BCL C1C 5851 7.670320034 5.023085594 6.906225681
361 BCL C2C 5852 7.582036495 4.989130974 7.029979229
361 BCL H2C 5853 7.590850353 5.072722435 7.099375248
361 BCL C3C 5854 7.431936741 4.976463795 6.972290516
361 BCL H3C 5855 7.411225796 4.870472431 6.957530499
361 BCL C4C 5856 7.459277630 5.019965172 6.824515820
361 BCL CMC 5857 7.624536037 4.865719795 7.121398449
361 BCL HMC1 5858 7.716531277 4.882517815 7.177396297
361 BCL HMC2 5859 7.540373325 4.856836796 7.190092564
361 BCL HMC3 5860 7.643763065 4.770558357 7.071845531
361 BCL CAC 5861 7.310343266 5.039677143 7.051122189
361 BCL HAC1 5862 7.214739323 5.011788845 7.006812572
361 BCL HAC2 5863 7.293746471 4.989655495 7.146534443
361 BCL CBC 5864 7.317230701 5.196708679 7.079718113
361 BCL HBC1 5865 7.221776485 5.228632450 7.121555805
361 BCL HBC2 5866 7.399852276 5.208955765 7.149751186
361 BCL HBC3 5867 7.332925320 5.246248245 6.983903408
361 BCL ND 5868 7.488725185 5.095429897 6.520044804
361 BCL C1D 5869 7.363405704 5.071457863 6.586430073
361 BCL C2D 5870 7.250359058 5.096390247 6.492447376
361 BCL C3D 5871 7.311290264 5.121429920 6.368839741
361 BCL C4D 5872 7.451296329 5.118493557 6.392014027
361 BCL CMD 5873 7.100937366 5.103709698 6.520100117
361 BCL HMD1 5874 7.043835163 5.124961376 6.429718494
361 BCL HMD2 5875 7.077157497 5.006407261 6.563086033
361 BCL HMD3 5876 7.080029964 5.188223839 6.585684299
361 BCL CAD 5877 7.284994602 5.158137321 6.222818375
361 BCL OBD 5878 7.179823399 5.178961754 6.161087036
361 BCL CBD 5879 7.433780193 5.180191040 6.161894798
361 BCL HBD 5880 7.440342426 5.288635731 6.153083801
361 BCL CGD 5881 7.448874950 5.115814209 6.022355080
361 BCL O1D 5882 7.488549709 5.181171417 5.926684856
361 BCL O2D 5883 7.439393520 4.975752831 6.014980793
361 BCL CED 5884 7.322777271 4.915475845 5.939333439
361 BCL HED1 5885 7.347080708 4.929384708 5.833991528
361 BCL HED2 5886 7.317596912 4.808379650 5.958942890
361 BCL HED3 5887 7.223193645 4.958913803 5.948130131
361 BCL C1 5888 7.814966679 5.668334961 5.814634800
361 BCL H11 5889 7.746850491 5.694007397 5.895764351
361 BCL H12 5890 7.897347927 5.738296032 5.828774452
361 BCL C2 5891 7.730676174 5.706593513 5.690268517
361 BCL H21 5892 7.677938938 5.616974354 5.657584667
361 BCL C3 5893 7.720051289 5.819738865 5.613810539
361 BCL C4 5894 7.771297932 5.960337639 5.654252052
361 BCL H41 5895 7.831701756 6.006577969 5.576186180
361 BCL H42 5896 7.689956188 6.030204773 5.673828125
361 BCL H43 5897 7.841941357 5.962282181 5.737237930
361 BCL C5 5898 7.630833149 5.829706669 5.478708744
361 BCL H51 5899 7.685786724 5.890715599 5.407021999
361 BCL H52 5900 7.628272533 5.733963966 5.426672459
361 BCL C6 5901 7.483145237 5.865581036 5.485031128
361 BCL H61 5902 7.434172153 5.778524399 5.528663635
361 BCL H62 5903 7.471592426 5.938063145 5.565615177
361 BCL C7 5904 7.409859180 5.910962582 5.347640038
361 BCL H71 5905 7.410915852 5.825937271 5.279444695
361 BCL H72 5906 7.304110050 5.906633854 5.373704433
361 BCL C8 5907 7.456245899 6.040927410 5.263772488
361 BCL H81 5908 7.556255817 6.015276909 5.228829384
361 BCL C9 5909 7.363294125 6.065720081 5.141800880
361 BCL H91 5910 7.363856792 6.165501595 5.097932816
361 BCL H92 5911 7.394668102 5.988600254 5.071449757
361 BCL H93 5912 7.260524273 6.054245472 5.176261902
361 BCL C10 5913 7.485003948 6.167018890 5.358120918
361 BCL H101 5914 7.385943890 6.206157684 5.381278515
361 BCL H102 5915 7.521415234 6.130346298 5.454091072
361 BCL C11 5916 7.567139149 6.293603420 5.307805538
361 BCL H111 5917 7.536489010 6.335693359 5.212044716
361 BCL H112 5918 7.558201313 6.372096062 5.382905006
361 BCL C12 5919 7.721691608 6.261878967 5.298555851
361 BCL H121 5920 7.741100788 6.216623783 5.395799160
361 BCL H122 5921 7.731686115 6.181167126 5.225984097
361 BCL C13 5922 7.824323177 6.385470390 5.267842293
361 BCL H131 5923 7.802180767 6.435346603 5.173486233
361 BCL C14 5924 7.822578907 6.504642487 5.377917767
361 BCL H141 5925 7.863841534 6.472688198 5.473611832
361 BCL H142 5926 7.884772778 6.588046074 5.345410347
361 BCL H143 5927 7.719097614 6.538160324 5.384923458
361 BCL C15 5928 7.970452785 6.328973293 5.235248089
361 BCL H151 5929 8.017469406 6.285522461 5.323466301
361 BCL H152 5930 7.962526798 6.248992920 5.161618233
361 BCL C16 5931 8.076494217 6.428960800 5.173024178
361 BCL H161 5932 8.020092010 6.480817318 5.095496178
361 BCL H162 5933 8.088373184 6.502038002 5.253022671
361 BCL C17 5934 8.216085434 6.369968891 5.129592896
361 BCL H171 5935 8.261735916 6.289280891 5.186920643
361 BCL H172 5936 8.195091248 6.316332340 5.037055016
361 BCL C18 5937 8.335872650 6.478130341 5.108196735
361 BCL H181 5938 8.288795471 6.569612503 5.072199345
361 BCL C19 5939 8.437696457 6.444049358 5.001572132
361 BCL H191 5940 8.511146545 6.364962101 5.016774178
361 BCL H192 5941 8.375226974 6.419206142 4.915773392
361 BCL H193 5942 8.493537903 6.529223442 4.962738991
361 BCL C20 5943 8.414562225 6.509409904 5.238059521
361 BCL H201 5944 8.472095490 6.422593594 5.270209312
361 BCL H202 5945 8.464408875 6.606301308 5.240923882
361 BCL H203 5946 8.335577011 6.520076752 5.312416077
QM-MM boundary 1
boundary 1
290 HID CB 4423 7.642829418 5.747635365 6.631662846
290 HID CA 4421 7.514162540 5.827141285 6.594927311