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Upload metal_cplx.pdb

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1
+ TITLE 7043848_molecule_0_1_6
2
+ REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006
3
+ REMARK 888
4
+ REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC)
5
+ HETATM 1 Fe1 UNK 0 4.781 17.798 5.309 1.00 1.98 Fe3+
6
+ ANISOU 1 Fe1 UNK 0 246 268 262 0 132 0
7
+ HETATM 2 N2 UNK 0 4.953 17.762 3.418 1.00 2.65 N1-
8
+ ANISOU 2 N2 UNK 0 390 350 260 10 130 40
9
+ HETATM 3 N1 UNK 0 3.512 16.312 4.982 1.00 2.46 N
10
+ ANISOU 3 N1 UNK 0 250 260 440 0 170 40
11
+ HETATM 4 N4 UNK 0 6.171 19.186 5.425 1.00 3.51 N
12
+ ANISOU 4 N4 UNK 0 470 450 510 -30 310 -90
13
+ HETATM 5 C7 UNK 0 5.365 18.820 2.668 1.00 2.42 C
14
+ ANISOU 5 C7 UNK 0 270 390 260 20 120 -10
15
+ HETATM 6 C12 UNK 0 6.032 19.891 3.329 1.00 3.08 C
16
+ ANISOU 6 C12 UNK 0 320 510 390 90 210 0
17
+ HETATM 7 N3 UNK 0 6.513 19.986 4.632 1.00 4.46 N
18
+ ANISOU 7 N3 UNK 0 520 720 400 260 150 60
19
+ HETATM 8 C13 UNK 0 6.910 19.549 6.760 1.00 3.30 C
20
+ ANISOU 8 C13 UNK 0 420 630 300 210 250 100
21
+ HETATM 9 C1 UNK 0 2.707 15.711 5.860 1.00 3.34 C
22
+ ANISOU 9 C1 UNK 0 460 200 760 70 410 50
23
+ HETATM 10 C14 UNK 0 7.673 18.569 7.310 1.00 2.79 C
24
+ ANISOU 10 C14 UNK 0 280 500 340 -100 190 -100
25
+ HETATM 11 O1 UNK 0 4.772 16.216 1.692 1.00 6.63 O
26
+ ANISOU 11 O1 UNK 0 1480 550 280 -220 190 -90
27
+ HETATM 12 C5 UNK 0 3.640 15.794 3.749 1.00 3.19 C
28
+ ANISOU 12 C5 UNK 0 370 360 330 0 10 0
29
+ HETATM 13 C15 UNK 0 8.274 18.767 8.525 1.00 2.91 C
30
+ ANISOU 13 C15 UNK 0 240 550 300 50 110 110
31
+ HETATM 14 C8 UNK 0 5.128 18.979 1.304 1.00 3.02 C
32
+ ANISOU 14 C8 UNK 0 340 490 300 30 120 50
33
+ HETATM 15 C16 UNK 0 8.083 19.993 9.175 1.00 4.18 C
34
+ ANISOU 15 C16 UNK 0 340 970 280 -230 120 -250
35
+ HETATM 16 C9 UNK 0 5.471 20.152 0.664 1.00 3.81 C
36
+ ANISOU 16 C9 UNK 0 540 610 340 40 220 50
37
+ HETATM 17 C11 UNK 0 6.403 21.059 2.630 1.00 3.99 C
38
+ ANISOU 17 C11 UNK 0 460 520 620 -80 310 -30
39
+ HETATM 18 C6 UNK 0 4.513 16.587 2.809 1.00 3.83 C
40
+ ANISOU 18 C6 UNK 0 580 370 370 -40 80 -30
41
+ HETATM 19 C10 UNK 0 6.098 21.183 1.318 1.00 4.23 C
42
+ ANISOU 19 C10 UNK 0 690 550 590 30 480 100
43
+ HETATM 20 C17 UNK 0 7.314 20.974 8.581 1.00 4.90 C
44
+ ANISOU 20 C17 UNK 0 700 440 1020 -100 660 -210
45
+ HETATM 21 C2 UNK 0 1.947 14.568 5.459 1.00 4.66 C
46
+ ANISOU 21 C2 UNK 0 520 340 1120 60 540 140
47
+ HETATM 22 C18 UNK 0 6.742 20.747 7.360 1.00 4.05 C
48
+ ANISOU 22 C18 UNK 0 510 600 470 130 250 170
49
+ HETATM 23 C4 UNK 0 2.978 14.690 3.315 1.00 4.66 C
50
+ ANISOU 23 C4 UNK 0 580 340 630 -50 60 -50
51
+ HETATM 24 C3 UNK 0 2.096 14.097 4.189 1.00 4.97 C
52
+ ANISOU 24 C3 UNK 0 350 330 1070 -80 180 -60
53
+ HETATM 25 N2 UNK 0 4.609 17.762 7.200 1.00 2.65 N1-
54
+ ANISOU 25 N2 UNK 0 390 350 260 10 130 40
55
+ HETATM 26 N1 UNK 0 6.050 16.312 5.636 1.00 2.46 N
56
+ ANISOU 26 N1 UNK 0 250 260 440 0 170 40
57
+ HETATM 27 N4 UNK 0 3.391 19.186 5.194 1.00 3.51 N
58
+ ANISOU 27 N4 UNK 0 470 450 510 -30 310 -90
59
+ HETATM 28 C7 UNK 0 4.197 18.820 7.950 1.00 2.42 C
60
+ ANISOU 28 C7 UNK 0 270 390 260 20 120 -10
61
+ HETATM 29 C12 UNK 0 3.530 19.891 7.290 1.00 3.08 C
62
+ ANISOU 29 C12 UNK 0 320 510 390 90 210 0
63
+ HETATM 30 N3 UNK 0 3.049 19.986 5.987 1.00 4.46 N
64
+ ANISOU 30 N3 UNK 0 520 720 400 260 150 60
65
+ HETATM 31 C13 UNK 0 2.652 19.549 3.859 1.00 3.30 C
66
+ ANISOU 31 C13 UNK 0 420 630 300 210 250 100
67
+ HETATM 32 C1 UNK 0 6.855 15.711 4.758 1.00 3.34 C
68
+ ANISOU 32 C1 UNK 0 460 200 760 70 410 50
69
+ HETATM 33 C14 UNK 0 1.889 18.569 3.309 1.00 2.79 C
70
+ ANISOU 33 C14 UNK 0 280 500 340 -100 190 -100
71
+ HETATM 34 O1 UNK 0 4.790 16.216 8.927 1.00 6.63 O
72
+ ANISOU 34 O1 UNK 0 1480 550 280 -220 190 -90
73
+ HETATM 35 C5 UNK 0 5.922 15.794 6.869 1.00 3.19 C
74
+ ANISOU 35 C5 UNK 0 370 360 330 0 10 0
75
+ HETATM 36 C15 UNK 0 1.288 18.767 2.094 1.00 2.91 C
76
+ ANISOU 36 C15 UNK 0 240 550 300 50 110 110
77
+ HETATM 37 C8 UNK 0 4.434 18.979 9.315 1.00 3.02 C
78
+ ANISOU 37 C8 UNK 0 340 490 300 30 120 50
79
+ HETATM 38 C16 UNK 0 1.479 19.993 1.443 1.00 4.18 C
80
+ ANISOU 38 C16 UNK 0 340 970 280 -230 120 -250
81
+ HETATM 39 C9 UNK 0 4.091 20.152 9.955 1.00 3.81 C
82
+ ANISOU 39 C9 UNK 0 540 610 340 40 220 50
83
+ HETATM 40 C11 UNK 0 3.159 21.059 7.988 1.00 3.99 C
84
+ ANISOU 40 C11 UNK 0 460 520 620 -80 310 -30
85
+ HETATM 41 C6 UNK 0 5.049 16.587 7.810 1.00 3.83 C
86
+ ANISOU 41 C6 UNK 0 580 370 370 -40 80 -30
87
+ HETATM 42 C10 UNK 0 3.464 21.183 9.301 1.00 4.23 C
88
+ ANISOU 42 C10 UNK 0 690 550 590 30 480 100
89
+ HETATM 43 C17 UNK 0 2.248 20.974 2.038 1.00 4.90 C
90
+ ANISOU 43 C17 UNK 0 700 440 1020 -100 660 -210
91
+ HETATM 44 C2 UNK 0 7.615 14.568 5.160 1.00 4.66 C
92
+ ANISOU 44 C2 UNK 0 520 340 1120 60 540 140
93
+ HETATM 45 C18 UNK 0 2.820 20.747 3.259 1.00 4.05 C
94
+ ANISOU 45 C18 UNK 0 510 600 470 130 250 170
95
+ HETATM 46 C4 UNK 0 6.584 14.690 7.303 1.00 4.66 C
96
+ ANISOU 46 C4 UNK 0 580 340 630 -50 60 -50
97
+ HETATM 47 C3 UNK 0 7.466 14.097 6.430 1.00 4.97 C
98
+ ANISOU 47 C3 UNK 0 350 330 1070 -80 180 -60
99
+ HETATM 48 H1 UNK 0 2.640 16.034 6.729 1.00 4.03 H
100
+ HETATM 49 H14 UNK 0 7.789 17.763 6.859 1.00 3.32 H
101
+ HETATM 50 H15 UNK 0 8.795 18.100 8.910 1.00 3.47 H
102
+ HETATM 51 H8 UNK 0 4.734 18.289 0.821 1.00 3.63 H
103
+ HETATM 52 H16 UNK 0 8.474 20.147 10.006 1.00 5.05 H
104
+ HETATM 53 H9 UNK 0 5.272 20.247 -0.240 1.00 4.58 H
105
+ HETATM 54 H11 UNK 0 6.856 21.741 3.071 1.00 4.82 H
106
+ HETATM 55 H10 UNK 0 6.313 21.965 0.861 1.00 5.05 H
107
+ HETATM 56 H17 UNK 0 7.184 21.788 9.011 1.00 5.84 H
108
+ HETATM 57 H2 UNK 0 1.361 14.154 6.052 1.00 5.61 H
109
+ HETATM 58 H18 UNK 0 6.242 21.411 6.945 1.00 4.90 H
110
+ HETATM 59 H4 UNK 0 3.116 14.347 2.461 1.00 5.61 H
111
+ HETATM 60 H3 UNK 0 1.595 13.366 3.909 1.00 5.92 H
112
+ HETATM 61 H1 UNK 0 6.922 16.034 3.889 1.00 4.03 H
113
+ HETATM 62 H14 UNK 0 1.773 17.763 3.759 1.00 3.32 H
114
+ HETATM 63 H15 UNK 0 0.767 18.100 1.708 1.00 3.47 H
115
+ HETATM 64 H8 UNK 0 4.828 18.289 9.798 1.00 3.63 H
116
+ HETATM 65 H16 UNK 0 1.088 20.147 0.613 1.00 5.05 H
117
+ HETATM 66 H9 UNK 0 4.290 20.247 10.859 1.00 4.58 H
118
+ HETATM 67 H11 UNK 0 2.706 21.741 7.548 1.00 4.82 H
119
+ HETATM 68 H10 UNK 0 3.249 21.965 9.758 1.00 5.05 H
120
+ HETATM 69 H17 UNK 0 2.378 21.788 1.608 1.00 5.84 H
121
+ HETATM 70 H2 UNK 0 8.201 14.154 4.567 1.00 5.61 H
122
+ HETATM 71 H18 UNK 0 3.320 21.411 3.673 1.00 4.90 H
123
+ HETATM 72 H4 UNK 0 6.446 14.347 8.157 1.00 5.61 H
124
+ HETATM 73 H3 UNK 0 7.967 13.366 6.709 1.00 5.92 H
125
+ CONECT 1 2 25 4 27
126
+ CONECT 1 26 3
127
+ CONECT 2 1 5 18
128
+ CONECT 3 1 9 12
129
+ CONECT 3 12
130
+ CONECT 4 1 7 8
131
+ CONECT 4 7
132
+ CONECT 5 2 14 6
133
+ CONECT 5 14
134
+ CONECT 6 5 7 17
135
+ CONECT 6 17
136
+ CONECT 7 4 6
137
+ CONECT 7 4
138
+ CONECT 8 4 22 10
139
+ CONECT 8 22
140
+ CONECT 9 3 48 21
141
+ CONECT 9 21
142
+ CONECT 48 9
143
+ CONECT 10 8 49 13
144
+ CONECT 10 13
145
+ CONECT 49 10
146
+ CONECT 11 18
147
+ CONECT 11 18
148
+ CONECT 12 3 23 18
149
+ CONECT 12 3
150
+ CONECT 13 10 50 15
151
+ CONECT 13 10
152
+ CONECT 50 13
153
+ CONECT 14 5 51 16
154
+ CONECT 14 5
155
+ CONECT 51 14
156
+ CONECT 15 13 52 20
157
+ CONECT 15 20
158
+ CONECT 52 15
159
+ CONECT 16 14 53 19
160
+ CONECT 16 19
161
+ CONECT 53 16
162
+ CONECT 17 6 54 19
163
+ CONECT 17 6
164
+ CONECT 54 17
165
+ CONECT 18 2 11 12
166
+ CONECT 18 11
167
+ CONECT 19 16 17 55
168
+ CONECT 19 16
169
+ CONECT 55 19
170
+ CONECT 20 15 56 22
171
+ CONECT 20 15
172
+ CONECT 56 20
173
+ CONECT 21 9 57 24
174
+ CONECT 21 9
175
+ CONECT 57 21
176
+ CONECT 22 8 20 58
177
+ CONECT 22 8
178
+ CONECT 58 22
179
+ CONECT 23 12 59 24
180
+ CONECT 23 24
181
+ CONECT 59 23
182
+ CONECT 24 21 23 60
183
+ CONECT 24 23
184
+ CONECT 60 24
185
+ CONECT 25 1 28 41
186
+ CONECT 26 1 32 35
187
+ CONECT 26 35
188
+ CONECT 27 1 30 31
189
+ CONECT 27 30
190
+ CONECT 28 25 37 29
191
+ CONECT 28 37
192
+ CONECT 29 28 30 40
193
+ CONECT 29 40
194
+ CONECT 30 27 29
195
+ CONECT 30 27
196
+ CONECT 31 27 45 33
197
+ CONECT 31 45
198
+ CONECT 32 26 61 44
199
+ CONECT 32 44
200
+ CONECT 61 32
201
+ CONECT 33 31 62 36
202
+ CONECT 33 36
203
+ CONECT 62 33
204
+ CONECT 34 41
205
+ CONECT 34 41
206
+ CONECT 35 26 46 41
207
+ CONECT 35 26
208
+ CONECT 36 33 63 38
209
+ CONECT 36 33
210
+ CONECT 63 36
211
+ CONECT 37 28 64 39
212
+ CONECT 37 28
213
+ CONECT 64 37
214
+ CONECT 38 36 65 43
215
+ CONECT 38 43
216
+ CONECT 65 38
217
+ CONECT 39 37 66 42
218
+ CONECT 39 42
219
+ CONECT 66 39
220
+ CONECT 40 29 67 42
221
+ CONECT 40 29
222
+ CONECT 67 40
223
+ CONECT 41 25 34 35
224
+ CONECT 41 34
225
+ CONECT 42 39 40 68
226
+ CONECT 42 39
227
+ CONECT 68 42
228
+ CONECT 43 38 69 45
229
+ CONECT 43 38
230
+ CONECT 69 43
231
+ CONECT 44 32 70 47
232
+ CONECT 44 32
233
+ CONECT 70 44
234
+ CONECT 45 31 43 71
235
+ CONECT 45 31
236
+ CONECT 71 45
237
+ CONECT 46 35 72 47
238
+ CONECT 46 47
239
+ CONECT 72 46
240
+ CONECT 47 44 46 73
241
+ CONECT 47 46
242
+ CONECT 73 47
243
+ END