Thanks for your reply. I've pasted in the .pdb file below (to save space
just the .pdb for two dimers, instead of the 60). If I do:
tleap -f leap.ff99SB
>source leaprc.gaff
>loadamberparams dimer.frcmod
>loadoff dimer.lib
>LIG=loadpdb 2_dimers.pdb
I get the error here:
-- residue 0: duplicate [H6] atoms (total 2)
-- residue 0: duplicate [H60] atoms (total 2)
-- residue 0: duplicate [H61] atoms (total 2)
-- residue 0: duplicate [H62] atoms (total 2)
-- residue 0: duplicate [H63] atoms (total 2)
-- residue 0: duplicate [H64] atoms (total 2)
-- residue 0: duplicate [H65] atoms (total 2)
-- residue 0: duplicate [H66] atoms (total 2)
-- residue 0: duplicate [H67] atoms (total 2)
-- residue 0: duplicate [H68] atoms (total 2)
-- residue 0: duplicate [H69] atoms (total 2)
-- residue 0: duplicate [H7] atoms (total 2)
-- residue 0: duplicate [H70] atoms (total 2)
-- residue 0: duplicate [H71] atoms (total 2)
-- residue 0: duplicate [H72] atoms (total 2)
-- residue 0: duplicate [H73] atoms (total 2)
-- residue 0: duplicate [H74] atoms (total 2)
-- residue 0: duplicate [H75] atoms (total 2)
-- residue 0: duplicate [H76] atoms (total 2)
-- residue 0: duplicate [H77] atoms (total 2)
-- residue 0: duplicate [H78] atoms (total 2)
-- residue 0: duplicate [H79] atoms (total 2)
-- residue 0: duplicate [H8] atoms (total 2)
-- residue 0: duplicate [H80] atoms (total 2)
-- residue 0: duplicate [H81] atoms (total 2)
-- residue 0: duplicate [H82] atoms (total 2)
-- residue 0: duplicate [H83] atoms (total 2)
-- residue 0: duplicate [H84] atoms (total 2)
-- residue 0: duplicate [H85] atoms (total 2)
-- residue 0: duplicate [H86] atoms (total 2)
-- residue 0: duplicate [H87] atoms (total 2)
-- residue 0: duplicate [H88] atoms (total 2)
-- residue 0: duplicate [H89] atoms (total 2)
-- residue 0: duplicate [H9] atoms (total 2)
-- residue 0: duplicate [H90] atoms (total 2)
-- residue 0: duplicate [H91] atoms (total 2)
-- residue 0: duplicate [H92] atoms (total 2)
-- residue 0: duplicate [H93] atoms (total 2)
-- residue 0: duplicate [H94] atoms (total 2)
-- residue 0: duplicate [H95] atoms (total 2)
-- residue 0: duplicate [H96] atoms (total 2)
-- residue 0: duplicate [H97] atoms (total 2)
-- residue 0: duplicate [H98] atoms (total 2)
-- residue 0: duplicate [H99] atoms (total 2)
-- residue 0: duplicate [MG1] atoms (total 2)
-- residue 0: duplicate [MG2] atoms (total 2)
-- residue 0: duplicate [N] atoms (total 2)
-- residue 0: duplicate [N1] atoms (total 2)
-- residue 0: duplicate [N2] atoms (total 2)
-- residue 0: duplicate [N3] atoms (total 2)
-- residue 0: duplicate [N4] atoms (total 2)
-- residue 0: duplicate [N5] atoms (total 2)
-- residue 0: duplicate [N6] atoms (total 2)
-- residue 0: duplicate [N7] atoms (total 2)
-- residue 0: duplicate [O] atoms (total 2)
-- residue 0: duplicate [O1] atoms (total 2)
-- residue 0: duplicate [O2] atoms (total 2)
-- residue 0: duplicate [O3] atoms (total 2)
-- residue 0: duplicate [O4] atoms (total 2)
-- residue 0: duplicate [O5] atoms (total 2)
-- residue 0: duplicate [O6] atoms (total 2)
-- residue 0: duplicate [O7] atoms (total 2)
Warning: Atom names in each residue should be unique.
(Same-name atoms are handled by using the first
occurrence and by ignoring the rest.
Frequently duplicate atom names stem from alternate
conformations in the PDB file.)
Unknown residue: number: 0 type: Terminal/last
..relaxing end constraints to try for a dbase match
-no luck
Creating new UNIT for residue: sequence: 0
Created a new atom named: C within residue: .R< 0>
Created a new atom named: C1 within residue: .R< 0>
Created a new atom named: H within residue: .R< 0>
Created a new atom named: H1 within residue: .R< 0>
Created a new atom named: H2 within residue: .R< 0>
Created a new atom named: H3 within residue: .R< 0>
Created a new atom named: C2 within residue: .R< 0>
Created a new atom named: O within residue: .R< 0>
Created a new atom named: O1 within residue: .R< 0>
Created a new atom named: C3 within residue: .R< 0>
Created a new atom named: H4 within residue: .R< 0>
Created a new atom named: H5 within residue: .R< 0>
Created a new atom named: C4 within residue: .R< 0>
Created a new atom named: C5 within residue: .R< 0>
Created a new atom named: C6 within residue: .R< 0>
Created a new atom named: C7 within residue: .R< 0>
Created a new atom named: C8 within residue: .R< 0>
Created a new atom named: H6 within residue: .R< 0>
Created a new atom named: H7 within residue: .R< 0>
Created a new atom named: H8 within residue: .R< 0>
Created a new atom named: H9 within residue: .R< 0>
Created a new atom named: H10 within residue: .R< 0>
Created a new atom named: H11 within residue: .R< 0>
Created a new atom named: H12 within residue: .R< 0>
Created a new atom named: H13 within residue: .R< 0>
Created a new atom named: C9 within residue: .R< 0>
Created a new atom named: C10 within residue: .R< 0>
Created a new atom named: H14 within residue: .R< 0>
Created a new atom named: C11 within residue: .R< 0>
Created a new atom named: H15 within residue: .R< 0>
Created a new atom named: H16 within residue: .R< 0>
Created a new atom named: H17 within residue: .R< 0>
Created a new atom named: C12 within residue: .R< 0>
Created a new atom named: C13 within residue: .R< 0>
Created a new atom named: H18 within residue: .R< 0>
Created a new atom named: H19 within residue: .R< 0>
Created a new atom named: H20 within residue: .R< 0>
Created a new atom named: H21 within residue: .R< 0>
Created a new atom named: C14 within residue: .R< 0>
Created a new atom named: C15 within residue: .R< 0>
Created a new atom named: C16 within residue: .R< 0>
Created a new atom named: C17 within residue: .R< 0>
Created a new atom named: H22 within residue: .R< 0>
Created a new atom named: H23 within residue: .R< 0>
Created a new atom named: H24 within residue: .R< 0>
Created a new atom named: H25 within residue: .R< 0>
Created a new atom named: H26 within residue: .R< 0>
Created a new atom named: H27 within residue: .R< 0>
Created a new atom named: H28 within residue: .R< 0>
Created a new atom named: C18 within residue: .R< 0>
Created a new atom named: C19 within residue: .R< 0>
Created a new atom named: H29 within residue: .R< 0>
Created a new atom named: H30 within residue: .R< 0>
Created a new atom named: H31 within residue: .R< 0>
Created a new atom named: H32 within residue: .R< 0>
Created a new atom named: C20 within residue: .R< 0>
Created a new atom named: O2 within residue: .R< 0>
Created a new atom named: O3 within residue: .R< 0>
Created a new atom named: C21 within residue: .R< 0>
Created a new atom named: H33 within residue: .R< 0>
Created a new atom named: H34 within residue: .R< 0>
Created a new atom named: C22 within residue: .R< 0>
Created a new atom named: C23 within residue: .R< 0>
Created a new atom named: C24 within residue: .R< 0>
Created a new atom named: C25 within residue: .R< 0>
Created a new atom named: C26 within residue: .R< 0>
Created a new atom named: H35 within residue: .R< 0>
Created a new atom named: H36 within residue: .R< 0>
Created a new atom named: H37 within residue: .R< 0>
Created a new atom named: H38 within residue: .R< 0>
Created a new atom named: H39 within residue: .R< 0>
Created a new atom named: H40 within residue: .R< 0>
Created a new atom named: H41 within residue: .R< 0>
Created a new atom named: H42 within residue: .R< 0>
Created a new atom named: C27 within residue: .R< 0>
Created a new atom named: C28 within residue: .R< 0>
Created a new atom named: H43 within residue: .R< 0>
Created a new atom named: C29 within residue: .R< 0>
Created a new atom named: H44 within residue: .R< 0>
Created a new atom named: H45 within residue: .R< 0>
Created a new atom named: H46 within residue: .R< 0>
Created a new atom named: C30 within residue: .R< 0>
Created a new atom named: C31 within residue: .R< 0>
Created a new atom named: H47 within residue: .R< 0>
Created a new atom named: H48 within residue: .R< 0>
Created a new atom named: H49 within residue: .R< 0>
Created a new atom named: H50 within residue: .R< 0>
Created a new atom named: C32 within residue: .R< 0>
Created a new atom named: C33 within residue: .R< 0>
Created a new atom named: C34 within residue: .R< 0>
Created a new atom named: C35 within residue: .R< 0>
Created a new atom named: H51 within residue: .R< 0>
Created a new atom named: H52 within residue: .R< 0>
Created a new atom named: H53 within residue: .R< 0>
Created a new atom named: H54 within residue: .R< 0>
Created a new atom named: H55 within residue: .R< 0>
Created a new atom named: H56 within residue: .R< 0>
Created a new atom named: H57 within residue: .R< 0>
Created a new atom named: C36 within residue: .R< 0>
Created a new atom named: C37 within residue: .R< 0>
Created a new atom named: C38 within residue: .R< 0>
Created a new atom named: C39 within residue: .R< 0>
Created a new atom named: C40 within residue: .R< 0>
Created a new atom named: C41 within residue: .R< 0>
Created a new atom named: C42 within residue: .R< 0>
Created a new atom named: C43 within residue: .R< 0>
Created a new atom named: N within residue: .R< 0>
Created a new atom named: C44 within residue: .R< 0>
Created a new atom named: C45 within residue: .R< 0>
Created a new atom named: C46 within residue: .R< 0>
Created a new atom named: N1 within residue: .R< 0>
Created a new atom named: N2 within residue: .R< 0>
Created a new atom named: H58 within residue: .R< 0>
Created a new atom named: C47 within residue: .R< 0>
Created a new atom named: C48 within residue: .R< 0>
Created a new atom named: H59 within residue: .R< 0>
Created a new atom named: H60 within residue: .R< 0>
Created a new atom named: H61 within residue: .R< 0>
Created a new atom named: N3 within residue: .R< 0>
Created a new atom named: H62 within residue: .R< 0>
Created a new atom named: C49 within residue: .R< 0>
Created a new atom named: C50 within residue: .R< 0>
Created a new atom named: C51 within residue: .R< 0>
Created a new atom named: C52 within residue: .R< 0>
Created a new atom named: C53 within residue: .R< 0>
Created a new atom named: C54 within residue: .R< 0>
Created a new atom named: C55 within residue: .R< 0>
Created a new atom named: C56 within residue: .R< 0>
Created a new atom named: C57 within residue: .R< 0>
Created a new atom named: C58 within residue: .R< 0>
Created a new atom named: C59 within residue: .R< 0>
Created a new atom named: C60 within residue: .R< 0>
Created a new atom named: O4 within residue: .R< 0>
Created a new atom named: C61 within residue: .R< 0>
Created a new atom named: C62 within residue: .R< 0>
Created a new atom named: H63 within residue: .R< 0>
Created a new atom named: H64 within residue: .R< 0>
Created a new atom named: H65 within residue: .R< 0>
Created a new atom named: H66 within residue: .R< 0>
Created a new atom named: H67 within residue: .R< 0>
Created a new atom named: H68 within residue: .R< 0>
Created a new atom named: H69 within residue: .R< 0>
Created a new atom named: H70 within residue: .R< 0>
Created a new atom named: H71 within residue: .R< 0>
Created a new atom named: H72 within residue: .R< 0>
Created a new atom named: H73 within residue: .R< 0>
Created a new atom named: H74 within residue: .R< 0>
Created a new atom named: H75 within residue: .R< 0>
Created a new atom named: H76 within residue: .R< 0>
Created a new atom named: H77 within residue: .R< 0>
Created a new atom named: H78 within residue: .R< 0>
Created a new atom named: H79 within residue: .R< 0>
Created a new atom named: O5 within residue: .R< 0>
Created a new atom named: C63 within residue: .R< 0>
Created a new atom named: C64 within residue: .R< 0>
Created a new atom named: H80 within residue: .R< 0>
Created a new atom named: H81 within residue: .R< 0>
Created a new atom named: H82 within residue: .R< 0>
Created a new atom named: H83 within residue: .R< 0>
Created a new atom named: H84 within residue: .R< 0>
Created a new atom named: C65 within residue: .R< 0>
Created a new atom named: C66 within residue: .R< 0>
Created a new atom named: C67 within residue: .R< 0>
Created a new atom named: C68 within residue: .R< 0>
Created a new atom named: C69 within residue: .R< 0>
Created a new atom named: C70 within residue: .R< 0>
Created a new atom named: C71 within residue: .R< 0>
Created a new atom named: C72 within residue: .R< 0>
Created a new atom named: N4 within residue: .R< 0>
Created a new atom named: C73 within residue: .R< 0>
Created a new atom named: C74 within residue: .R< 0>
Created a new atom named: C75 within residue: .R< 0>
Created a new atom named: N5 within residue: .R< 0>
Created a new atom named: N6 within residue: .R< 0>
Created a new atom named: H85 within residue: .R< 0>
Created a new atom named: C76 within residue: .R< 0>
Created a new atom named: C77 within residue: .R< 0>
Created a new atom named: H86 within residue: .R< 0>
Created a new atom named: H87 within residue: .R< 0>
Created a new atom named: H88 within residue: .R< 0>
Created a new atom named: N7 within residue: .R< 0>
Created a new atom named: H89 within residue: .R< 0>
Created a new atom named: C78 within residue: .R< 0>
Created a new atom named: C79 within residue: .R< 0>
Created a new atom named: C80 within residue: .R< 0>
Created a new atom named: C81 within residue: .R< 0>
Created a new atom named: C82 within residue: .R< 0>
Created a new atom named: C83 within residue: .R< 0>
Created a new atom named: C84 within residue: .R< 0>
Created a new atom named: C85 within residue: .R< 0>
Created a new atom named: C86 within residue: .R< 0>
Created a new atom named: C87 within residue: .R< 0>
Created a new atom named: C88 within residue: .R< 0>
Created a new atom named: C89 within residue: .R< 0>
Created a new atom named: O6 within residue: .R< 0>
Created a new atom named: C90 within residue: .R< 0>
Created a new atom named: C91 within residue: .R< 0>
Created a new atom named: H90 within residue: .R< 0>
Created a new atom named: H91 within residue: .R< 0>
Created a new atom named: H92 within residue: .R< 0>
Created a new atom named: H93 within residue: .R< 0>
Created a new atom named: H94 within residue: .R< 0>
Created a new atom named: H95 within residue: .R< 0>
Created a new atom named: H96 within residue: .R< 0>
Created a new atom named: H97 within residue: .R< 0>
Created a new atom named: H98 within residue: .R< 0>
Created a new atom named: H99 within residue: .R< 0>
Created a new atom named: H100 within residue: .R< 0>
Created a new atom named: H101 within residue: .R< 0>
Created a new atom named: H102 within residue: .R< 0>
Created a new atom named: H103 within residue: .R< 0>
Created a new atom named: H104 within residue: .R< 0>
Created a new atom named: H105 within residue: .R< 0>
Created a new atom named: H106 within residue: .R< 0>
Created a new atom named: O7 within residue: .R< 0>
Created a new atom named: C92 within residue: .R< 0>
Created a new atom named: C93 within residue: .R< 0>
Created a new atom named: H107 within residue: .R< 0>
Created a new atom named: H108 within residue: .R< 0>
Created a new atom named: H109 within residue: .R< 0>
Created a new atom named: H110 within residue: .R< 0>
Created a new atom named: H111 within residue: .R< 0>
Created a new atom named: MG1 within residue: .R< 0>
Created a new atom named: MG2 within residue: .R< 0>
total atoms in file: 448
The file contained 224 atoms not in residue templates
and I cannot saveamberparms. The 2_dimers.pdb file I use is below:
TITLE 2_dimers
REMARK 4
REMARK 4 COMPLIEL WITH FORMAT V. 2.2, 16-DEC-1996
REMARK 6 created by ArgusLab version 4.0.1
REMARK 6
http://www.arguslab.com
REMARK 6
ATOM 1 C LIG 1 1 -3.803 66.924 -0.109
ATOM 2 C1 LIG 1 2 -3.746 68.372 0.379
ATOM 3 H LIG 1 3 -3.155 66.808 -0.986
ATOM 4 H1 LIG 1 4 -4.832 66.669 -0.381
ATOM 5 H2 LIG 1 5 -2.716 68.628 0.652
ATOM 6 H3 LIG 1 6 -4.393 68.487 1.257
ATOM 7 C2 LIG 1 7 -4.225 69.306 -0.733
ATOM 8 O LIG 1 8 -4.734 68.839 -1.747
ATOM 9 O1 LIG 1 9 -4.080 70.702 -0.594
ATOM 10 C3 LIG 1 10 -3.629 71.147 -1.854
ATOM 11 H4 LIG 1 11 -2.678 70.663 -2.093
ATOM 12 H5 LIG 1 12 -4.372 70.891 -2.617
ATOM 13 C4 LIG 1 13 -3.437 72.666 -1.816
ATOM 14 C5 LIG 1 14 -2.990 73.410 -3.075
ATOM 15 C6 LIG 1 15 -2.737 72.637 -4.371
ATOM 16 C7 LIG 1 16 -2.796 74.928 -3.037
ATOM 17 C8 LIG 1 17 -3.091 75.512 -4.420
ATOM 18 H6 LIG 1 18 -3.617 73.218 -0.888
ATOM 19 H7 LIG 1 19 -1.821 72.045 -4.270
ATOM 20 H8 LIG 1 20 -3.584 71.970 -4.571
ATOM 21 H9 LIG 1 21 -2.625 73.343 -5.200
ATOM 22 H10 LIG 1 22 -1.763 75.158 -2.757
ATOM 23 H11 LIG 1 23 -3.479 75.365 -2.303
ATOM 24 H12 LIG 1 24 -4.124 75.282 -4.702
ATOM 25 H13 LIG 1 25 -2.408 75.075 -5.155
ATOM 26 C9 LIG 1 26 -2.898 77.031 -4.383
ATOM 27 C10 LIG 1 27 -2.451 77.775 -5.642
ATOM 28 H14 LIG 1 28 -3.079 77.584 -3.455
ATOM 29 C11 LIG 1 29 -2.197 77.002 -6.937
ATOM 30 H15 LIG 1 30 -1.282 76.410 -6.837
ATOM 31 H16 LIG 1 31 -3.043 76.335 -7.137
ATOM 32 H17 LIG 1 32 -2.086 77.707 -7.768
ATOM 33 C12 LIG 1 33 -2.258 79.292 -5.606
ATOM 34 C13 LIG 1 34 -2.552 79.878 -6.987
ATOM 35 H18 LIG 1 35 -2.940 79.730 -4.870
ATOM 36 H19 LIG 1 36 -1.223 79.524 -5.324
ATOM 37 H20 LIG 1 37 -3.584 79.647 -7.269
ATOM 38 H21 LIG 1 38 -1.869 79.439 -7.723
ATOM 39 C14 LIG 1 39 -2.359 81.394 -6.949
ATOM 40 C15 LIG 1 40 -1.971 82.043 -8.046
ATOM 41 C16 LIG 1 41 -1.776 83.561 -8.009
ATOM 42 C17 LIG 1 42 -1.715 81.270 -9.342
ATOM 43 H22 LIG 1 43 -2.539 81.948 -6.023
ATOM 44 H23 LIG 1 44 -2.459 83.998 -7.273
ATOM 45 H24 LIG 1 45 -0.743 83.791 -7.727
ATOM 46 H25 LIG 1 46 -1.987 83.980 -8.998
ATOM 47 H26 LIG 1 47 -0.802 80.679 -9.240
ATOM 48 H27 LIG 1 48 -2.562 80.601 -9.540
ATOM 49 H28 LIG 1 49 -1.605 81.975 -10.172
ATOM 50 C18 LIG 1 50 1.964 55.707 2.226
ATOM 51 C19 LIG 1 51 1.495 54.298 1.855
ATOM 52 H29 LIG 1 52 2.784 55.642 2.949
ATOM 53 H30 LIG 1 53 1.131 56.265 2.667
ATOM 54 H31 LIG 1 54 2.328 53.741 1.414
ATOM 55 H32 LIG 1 55 0.676 54.363 1.131
ATOM 56 C20 LIG 1 56 1.010 53.576 3.112
ATOM 57 O2 LIG 1 57 0.878 54.195 4.163
ATOM 58 O3 LIG 1 58 0.713 52.198 3.065
ATOM 59 C21 LIG 1 59 1.265 51.666 4.246
ATOM 60 H33 LIG 1 60 2.345 51.847 4.259
ATOM 61 H34 LIG 1 61 0.803 52.150 5.115
ATOM 62 C22 LIG 1 62 1.000 50.159 4.299
ATOM 63 C23 LIG 1 63 1.464 49.344 5.507
ATOM 64 C24 LIG 1 64 2.191 50.034 6.662
ATOM 65 C25 LIG 1 65 1.197 47.837 5.558
ATOM 66 C26 LIG 1 66 1.040 47.398 7.016
ATOM 67 H35 LIG 1 67 0.478 49.665 3.471
ATOM 68 H36 LIG 1 68 3.199 50.322 6.339
ATOM 69 H37 LIG 1 69 1.636 50.927 6.963
ATOM 70 H38 LIG 1 70 2.263 49.346 7.511
ATOM 71 H39 LIG 1 71 2.039 47.302 5.106
ATOM 72 H40 LIG 1 72 0.279 47.608 5.005
ATOM 73 H41 LIG 1 73 0.199 47.933 7.469
ATOM 74 H42 LIG 1 74 1.957 47.627 7.567
ATOM 75 C27 LIG 1 75 0.773 45.891 7.068
ATOM 76 C28 LIG 1 76 1.238 45.076 8.276
ATOM 77 H43 LIG 1 77 0.251 45.397 6.241
ATOM 78 C29 LIG 1 78 1.966 45.766 9.431
ATOM 79 H44 LIG 1 79 2.971 46.055 9.108
ATOM 80 H45 LIG 1 80 1.410 46.659 9.731
ATOM 81 H46 LIG 1 81 2.039 45.078 10.279
ATOM 82 C30 LIG 1 82 0.972 43.569 8.328
ATOM 83 C31 LIG 1 83 0.815 43.130 9.785
ATOM 84 H47 LIG 1 84 0.054 43.341 7.776
ATOM 85 H48 LIG 1 85 1.812 43.033 7.875
ATOM 86 H49 LIG 1 86 -0.027 43.666 10.238
ATOM 87 H50 LIG 1 87 1.731 43.360 10.338
ATOM 88 C32 LIG 1 88 0.549 41.624 9.836
ATOM 89 C33 LIG 1 89 0.951 40.914 10.887
ATOM 90 C34 LIG 1 90 0.687 39.408 10.940
ATOM 91 C35 LIG 1 91 1.680 41.604 12.043
ATOM 92 H51 LIG 1 92 0.027 41.130 9.010
ATOM 93 H52 LIG 1 93 -0.232 39.180 10.389
ATOM 94 H53 LIG 1 94 1.526 38.873 10.486
ATOM 95 H54 LIG 1 95 0.572 39.093 11.983
ATOM 96 H55 LIG 1 96 2.687 41.893 11.720
ATOM 97 H56 LIG 1 97 1.125 42.499 12.344
ATOM 98 H57 LIG 1 98 1.752 40.917 12.892
ATOM 99 C36 LIG 1 99 0.504 61.025 -1.719
ATOM 100 C37 LIG 1 100 0.514 62.370 -1.773
ATOM 101 C38 LIG 1 101 -0.560 62.810 -1.096
ATOM 102 C39 LIG 1 102 -0.630 60.660 -1.104
ATOM 103 C40 LIG 1 103 -0.910 64.069 -0.804
ATOM 104 C41 LIG 1 104 -1.956 64.499 -0.078
ATOM 105 C42 LIG 1 105 -3.355 66.008 1.086
ATOM 106 C43 LIG 1 106 -3.729 64.549 1.092
ATOM 107 N LIG 1 107 -4.607 61.732 1.407
ATOM 108 C44 LIG 1 108 -3.953 59.062 0.805
ATOM 109 C45 LIG 1 109 -2.189 59.049 -0.266
ATOM 110 C46 LIG 1 110 -1.077 59.415 -0.911
ATOM 111 N1 LIG 1 111 -2.909 63.833 0.427
ATOM 112 N2 LIG 1 112 -3.073 59.794 0.252
ATOM 113 H58 LIG 1 113 -0.231 64.850 -1.169
ATOM 114 C47 LIG 1 114 -2.514 57.757 -0.088
ATOM 115 C48 LIG 1 115 -1.767 56.542 -0.565
ATOM 116 H59 LIG 1 116 -2.179 55.599 -0.149
ATOM 117 H60 LIG 1 117 -0.694 56.574 -0.275
ATOM 118 H61 LIG 1 118 -1.833 56.471 -1.674
ATOM 119 N3 LIG 1 119 -1.264 61.754 -0.663
ATOM 120 H62 LIG 1 120 -0.462 58.600 -1.308
ATOM 121 C49 LIG 1 121 -3.647 57.765 0.619
ATOM 122 C50 LIG 1 122 -4.352 56.527 1.098
ATOM 123 C51 LIG 1 123 -5.305 60.741 1.789
ATOM 124 C52 LIG 1 124 -5.019 59.470 1.505
ATOM 125 C53 LIG 1 125 -4.792 64.094 1.769
ATOM 126 C54 LIG 1 126 -5.857 64.772 2.619
ATOM 127 C55 LIG 1 127 -6.747 63.602 3.094
ATOM 128 C56 LIG 1 128 -6.152 62.522 2.555
ATOM 129 C57 LIG 1 129 -5.082 62.807 1.838
ATOM 130 C58 LIG 1 130 1.522 63.220 -2.495
ATOM 131 C59 LIG 1 131 1.546 60.060 -2.212
ATOM 132 C60 LIG 1 132 1.366 59.705 -3.683
ATOM 133 O4 LIG 1 133 2.844 60.528 -1.995
ATOM 134 C61 LIG 1 134 -2.101 65.973 0.214
ATOM 135 C62 LIG 1 135 -0.900 66.601 0.929
ATOM 136 H63 LIG 1 136 -3.111 66.291 2.139
ATOM 137 H64 LIG 1 137 -4.664 55.910 0.226
ATOM 138 H65 LIG 1 138 -5.250 56.713 1.719
ATOM 139 H66 LIG 1 139 -5.702 58.716 1.913
ATOM 140 H67 LIG 1 140 -6.511 65.451 2.039
ATOM 141 H68 LIG 1 141 -5.404 65.280 3.497
ATOM 142 H69 LIG 1 142 1.108 64.209 -2.779
ATOM 143 H70 LIG 1 143 1.830 62.749 -3.453
ATOM 144 H71 LIG 1 144 2.424 63.415 -1.885
ATOM 145 H72 LIG 1 145 1.516 59.113 -1.634
ATOM 146 H73 LIG 1 146 0.381 59.220 -3.865
ATOM 147 H74 LIG 1 147 2.166 59.017 -4.038
ATOM 148 H75 LIG 1 148 1.411 60.626 -4.301
ATOM 149 H76 LIG 1 149 -2.274 66.485 -0.763
ATOM 150 H77 LIG 1 150 -0.001 66.613 0.278
ATOM 151 H78 LIG 1 151 -0.650 66.042 1.859
ATOM 152 H79 LIG 1 152 -1.111 67.657 1.209
ATOM 153 O5 LIG 1 153 -7.742 63.642 3.776
ATOM 154 C63 LIG 1 154 -6.326 61.202 2.546
ATOM 155 C64 LIG 1 155 -7.398 60.445 3.243
ATOM 156 H80 LIG 1 156 -7.638 59.480 2.751
ATOM 157 H81 LIG 1 157 -8.327 61.050 3.277
ATOM 158 H82 LIG 1 158 -7.051 60.249 4.279
ATOM 159 H83 LIG 1 159 2.932 61.392 -2.346
ATOM 160 H84 LIG 1 160 -3.662 55.928 1.731
ATOM 161 C65 LIG 1 161 6.899 60.995 -1.795
ATOM 162 C66 LIG 1 162 6.668 59.669 -1.904
ATOM 163 C67 LIG 1 163 5.532 59.375 -1.252
ATOM 164 C68 LIG 1 164 5.836 61.514 -1.156
ATOM 165 C69 LIG 1 165 4.959 58.181 -1.051
ATOM 166 C70 LIG 1 166 3.860 57.888 -0.337
ATOM 167 C71 LIG 1 167 2.400 56.580 0.954
ATOM 168 C72 LIG 1 168 2.173 58.068 0.939
ATOM 169 N4 LIG 1 169 1.665 60.970 1.319
ATOM 170 C73 LIG 1 170 2.716 63.531 0.824
ATOM 171 C74 LIG 1 171 4.488 63.312 -0.245
ATOM 172 C75 LIG 1 172 5.534 62.792 -0.901
ATOM 173 N5 LIG 1 173 3.061 58.673 0.256
ATOM 174 N6 LIG 1 174 3.505 62.705 0.268
ATOM 175 H85 LIG 1 175 5.471 57.311 -1.485
ATOM 176 C76 LIG 1 176 4.338 64.633 -0.044
ATOM 177 C77 LIG 1 177 5.238 65.739 -0.514
ATOM 178 H86 LIG 1 178 5.017 66.713 -0.026
ATOM 179 H87 LIG 1 179 5.116 65.877 -1.612
ATOM 180 H88 LIG 1 180 6.304 65.513 -0.305
ATOM 181 N7 LIG 1 181 5.035 60.514 -0.748
ATOM 182 H89 LIG 1 182 6.237 63.534 -1.272
ATOM 183 C78 LIG 1 183 3.216 64.772 0.668
ATOM 184 C79 LIG 1 184 2.698 66.087 1.177
ATOM 185 C80 LIG 1 185 1.093 62.035 1.712
ATOM 186 C81 LIG 1 186 1.578 63.259 1.480
ATOM 187 C82 LIG 1 187 1.175 58.644 1.621
ATOM 188 C83 LIG 1 188 0.034 58.079 2.454
ATOM 189 C84 LIG 1 189 -0.727 59.344 2.911
ATOM 190 C85 LIG 1 190 0.002 60.357 2.409
ATOM 191 C86 LIG 1 191 1.045 59.955 1.709
ATOM 192 C87 LIG 1 192 7.543 58.707 -2.661
ATOM 193 C88 LIG 1 193 8.148 61.656 -2.342
ATOM 194 C89 LIG 1 194 8.391 63.155 -2.161
ATOM 195 O6 LIG 1 195 9.300 60.981 -1.900
ATOM 196 C90 LIG 1 196 3.409 56.454 -0.186
ATOM 197 C91 LIG 1 197 2.756 55.958 -1.484
ATOM 198 H90 LIG 1 198 1.455 56.023 0.746
ATOM 199 H91 LIG 1 199 2.373 66.720 0.323
ATOM 200 H92 LIG 1 200 3.504 66.620 1.730
ATOM 201 H93 LIG 1 201 0.998 64.093 1.892
ATOM 202 H94 LIG 1 202 0.385 57.541 3.360
ATOM 203 H95 LIG 1 203 -0.658 57.445 1.863
ATOM 204 H96 LIG 1 204 7.675 59.064 -3.704
ATOM 205 H97 LIG 1 205 7.131 57.680 -2.730
ATOM 206 H98 LIG 1 206 8.544 58.616 -2.193
ATOM 207 H99 LIG 1 207 8.121 61.470 -3.441
ATOM 208 H100 LIG 1 208 7.701 63.762 -2.783
ATOM 209 H101 LIG 1 209 9.409 63.462 -2.482
ATOM 210 H102 LIG 1 210 8.314 63.466 -1.100
ATOM 211 H103 LIG 1 211 4.262 55.788 0.094
ATOM 212 H104 LIG 1 212 3.481 55.957 -2.329
ATOM 213 H105 LIG 1 213 1.899 56.602 -1.779
ATOM 214 H106 LIG 1 214 2.379 54.917 -1.365
ATOM 215 O7 LIG 1 215 -1.734 59.396 3.573
ATOM 216 C92 LIG 1 216 -0.017 61.692 2.412
ATOM 217 C93 LIG 1 217 -1.042 62.545 3.084
ATOM 218 H107 LIG 1 218 -0.983 62.392 4.182
ATOM 219 H108 LIG 1 219 -2.054 62.234 2.747
ATOM 220 H109 LIG 1 220 -0.936 63.628 2.866
ATOM 221 H110 LIG 1 221 10.049 61.415 -2.275
ATOM 222 H111 LIG 1 222 1.861 66.002 1.898
ATOM 223 MG1 LIG 1 223 -3.169 61.830 0.000
ATOM 224 MG2 LIG 1 224 3.169 60.710 0.000
TER
ATOM 225 C LIG 1 225 10.201 66.243 -0.109
ATOM 226 C1 LIG 1 226 10.558 67.647 0.379
ATOM 227 H LIG 1 227 10.810 65.994 -0.986
ATOM 228 H1 LIG 1 228 9.141 66.207 -0.381
ATOM 229 H2 LIG 1 229 11.618 67.683 0.652
ATOM 230 H3 LIG 1 230 9.949 67.894 1.257
ATOM 231 C2 LIG 1 231 10.284 68.660 -0.733
ATOM 232 O LIG 1 232 9.689 68.309 -1.747
ATOM 233 O1 LIG 1 233 10.716 69.995 -0.594
ATOM 234 C3 LIG 1 234 11.249 70.337 -1.854
ATOM 235 H4 LIG 1 235 12.079 69.665 -2.093
ATOM 236 H5 LIG 1 236 10.470 70.241 -2.617
ATOM 237 C4 LIG 1 237 11.753 71.782 -1.816
ATOM 238 C5 LIG 1 238 12.345 72.417 -3.075
ATOM 239 C6 LIG 1 239 12.432 71.608 -4.371
ATOM 240 C7 LIG 1 240 12.851 73.861 -3.037
ATOM 241 C8 LIG 1 241 12.683 74.494 -4.420
ATOM 242 H6 LIG 1 242 11.692 72.360 -0.888
ATOM 243 H7 LIG 1 243 13.204 70.839 -4.270
ATOM 244 H8 LIG 1 244 11.465 71.132 -4.571
ATOM 245 H9 LIG 1 245 12.688 72.275 -5.200
ATOM 246 H10 LIG 1 246 13.909 73.871 -2.757
ATOM 247 H11 LIG 1 247 12.273 74.431 -2.303
ATOM 248 H12 LIG 1 248 11.625 74.484 -4.702
ATOM 249 H13 LIG 1 249 13.261 73.924 -5.155
ATOM 250 C9 LIG 1 250 13.188 75.939 -4.383
ATOM 251 C10 LIG 1 251 13.780 76.574 -5.642
ATOM 252 H14 LIG 1 252 13.126 76.518 -3.455
ATOM 253 C11 LIG 1 253 13.868 75.765 -6.937
ATOM 254 H15 LIG 1 254 14.639 74.996 -6.837
ATOM 255 H16 LIG 1 255 12.902 75.289 -7.137
ATOM 256 H17 LIG 1 256 14.123 76.431 -7.768
ATOM 257 C12 LIG 1 257 14.284 78.017 -5.606
ATOM 258 C13 LIG 1 258 14.119 78.651 -6.987
ATOM 259 H18 LIG 1 259 13.709 78.587 -4.870
ATOM 260 H19 LIG 1 260 15.345 78.029 -5.324
ATOM 261 H20 LIG 1 261 13.061 78.640 -7.269
ATOM 262 H21 LIG 1 262 14.695 78.080 -7.723
ATOM 263 C14 LIG 1 263 14.623 80.094 -6.949
ATOM 264 C15 LIG 1 264 15.137 80.648 -8.046
ATOM 265 C16 LIG 1 265 15.644 82.092 -8.009
ATOM 266 C17 LIG 1 266 15.227 79.839 -9.342
ATOM 267 H22 LIG 1 267 14.562 80.673 -6.023
ATOM 268 H23 LIG 1 268 15.067 82.662 -7.273
ATOM 269 H24 LIG 1 269 16.702 82.102 -7.727
ATOM 270 H25 LIG 1 270 15.525 82.546 -8.998
ATOM 271 H26 LIG 1 271 15.997 79.071 -9.240
ATOM 272 H27 LIG 1 272 14.259 79.361 -9.540
ATOM 273 H28 LIG 1 273 15.481 80.505 -10.172
ATOM 274 C18 LIG 1 274 13.508 54.073 2.226
ATOM 275 C19 LIG 1 275 12.756 52.792 1.855
ATOM 276 H29 LIG 1 276 14.296 53.839 2.949
ATOM 277 H30 LIG 1 277 12.809 54.792 2.667
ATOM 278 H31 LIG 1 278 13.455 52.074 1.414
ATOM 279 H32 LIG 1 279 11.969 53.026 1.131
ATOM 280 C20 LIG 1 280 12.132 52.187 3.112
ATOM 281 O2 LIG 1 281 12.131 52.820 4.163
ATOM 282 O3 LIG 1 282 11.554 50.901 3.065
ATOM 283 C21 LIG 1 283 11.984 50.266 4.246
ATOM 284 H33 LIG 1 284 13.078 50.219 4.259
ATOM 285 H34 LIG 1 285 11.633 50.836 5.115
ATOM 286 C22 LIG 1 286 11.411 48.848 4.299
ATOM 287 C23 LIG 1 287 11.695 47.954 5.507
ATOM 288 C24 LIG 1 288 12.550 48.478 6.662
ATOM 289 C25 LIG 1 289 11.121 46.536 5.558
ATOM 290 C26 LIG 1 290 10.876 46.139 7.016
ATOM 291 H35 LIG 1 291 10.798 48.473 3.471
ATOM 292 H36 LIG 1 292 13.596 48.550 6.339
ATOM 293 H37 LIG 1 293 12.193 49.466 6.963
ATOM 294 H38 LIG 1 294 12.477 47.790 7.511
ATOM 295 H39 LIG 1 295 11.833 45.837 5.106
ATOM 296 H40 LIG 1 296 10.175 46.503 5.005
ATOM 297 H41 LIG 1 297 10.165 46.837 7.469
ATOM 298 H42 LIG 1 298 11.820 46.172 7.567
ATOM 299 C27 LIG 1 299 10.301 44.721 7.068
ATOM 300 C28 LIG 1 300 10.587 43.827 8.276
ATOM 301 H43 LIG 1 301 9.688 44.346 6.241
ATOM 302 C29 LIG 1 302 11.442 44.350 9.431
ATOM 303 H44 LIG 1 303 12.485 44.424 9.108
ATOM 304 H45 LIG 1 304 11.084 45.339 9.731
ATOM 305 H46 LIG 1 305 11.370 43.662 10.279
ATOM 306 C30 LIG 1 306 10.013 42.408 8.328
ATOM 307 C31 LIG 1 307 9.768 42.012 9.785
ATOM 308 H47 LIG 1 308 9.068 42.376 7.776
ATOM 309 H48 LIG 1 309 10.723 41.709 7.875
ATOM 310 H49 LIG 1 310 9.056 42.711 10.238
ATOM 311 H50 LIG 1 311 10.712 42.046 10.338
ATOM 312 C32 LIG 1 312 9.195 40.594 9.836
ATOM 313 C33 LIG 1 313 9.440 39.816 10.887
ATOM 314 C34 LIG 1 314 8.869 38.398 10.940
ATOM 315 C35 LIG 1 315 10.297 40.339 12.043
ATOM 316 H51 LIG 1 316 8.581 40.220 9.010
ATOM 317 H52 LIG 1 317 7.923 38.366 10.389
ATOM 318 H53 LIG 1 318 9.578 37.700 10.486
ATOM 319 H54 LIG 1 319 8.691 38.114 11.983
ATOM 320 H55 LIG 1 320 11.342 40.412 11.720
ATOM 321 H56 LIG 1 321 9.940 41.330 12.344
ATOM 322 H57 LIG 1 322 10.224 39.652 12.892
ATOM 323 C36 LIG 1 323 13.186 59.578 -1.719
ATOM 324 C37 LIG 1 324 13.476 60.891 -1.773
ATOM 325 C38 LIG 1 325 12.517 61.545 -1.096
ATOM 326 C39 LIG 1 326 12.001 59.457 -1.104
ATOM 327 C40 LIG 1 327 12.436 62.849 -0.804
ATOM 328 C41 LIG 1 328 11.503 63.487 -0.078
ATOM 329 C42 LIG 1 329 10.448 65.254 1.086
ATOM 330 C43 LIG 1 330 9.779 63.905 1.092
ATOM 331 N LIG 1 331 8.335 61.332 1.407
ATOM 332 C44 LIG 1 332 8.419 58.585 0.805
ATOM 333 C45 LIG 1 333 10.141 58.205 -0.266
ATOM 334 C46 LIG 1 334 11.305 58.332 -0.911
ATOM 335 N1 LIG 1 335 10.432 63.034 0.427
ATOM 336 N2 LIG 1 336 9.432 59.118 0.252
ATOM 337 H58 LIG 1 337 13.263 63.471 -1.169
ATOM 338 C47 LIG 1 338 9.555 57.009 -0.088
ATOM 339 C48 LIG 1 339 10.033 55.666 -0.565
ATOM 340 H59 LIG 1 340 9.434 54.829 -0.149
ATOM 341 H60 LIG 1 341 11.089 55.474 -0.275
ATOM 342 H61 LIG 1 342 9.953 55.610 -1.674
ATOM 343 N3 LIG 1 343 11.609 60.658 -0.663
ATOM 344 H62 LIG 1 344 11.737 57.407 -1.308
ATOM 345 C49 LIG 1 345 8.448 57.253 0.619
ATOM 346 C50 LIG 1 346 7.501 56.189 1.098
ATOM 347 C51 LIG 1 347 7.446 60.508 1.789
ATOM 348 C52 LIG 1 348 7.461 59.206 1.505
ATOM 349 C53 LIG 1 349 8.645 63.681 1.769
ATOM 350 C54 LIG 1 350 7.744 64.565 2.619
ATOM 351 C55 LIG 1 351 6.631 63.606 3.094
ATOM 352 C56 LIG 1 352 6.988 62.426 2.555
ATOM 353 C57 LIG 1 353 8.094 62.482 1.838
ATOM 354 C58 LIG 1 354 14.638 61.513 -2.495
ATOM 355 C59 LIG 1 355 14.004 58.417 -2.212
ATOM 356 C60 LIG 1 356 13.755 58.107 -3.683
ATOM 357 O4 LIG 1 357 15.371 58.605 -1.995
ATOM 358 C61 LIG 1 358 11.668 64.959 0.214
ATOM 359 C62 LIG 1 359 12.973 65.323 0.929
ATOM 360 H63 LIG 1 360 10.746 65.480 2.139
ATOM 361 H64 LIG 1 361 7.068 55.650 0.226
ATOM 362 H65 LIG 1 362 6.662 56.557 1.719
ATOM 363 H66 LIG 1 363 6.636 58.610 1.913
ATOM 364 H67 LIG 1 364 7.246 65.365 2.039
ATOM 365 H68 LIG 1 365 8.293 64.968 3.497
ATOM 366 H69 LIG 1 366 14.439 62.566 -2.779
ATOM 367 H70 LIG 1 367 14.842 60.988 -3.453
ATOM 368 H71 LIG 1 368 15.561 61.516 -1.885
ATOM 369 H72 LIG 1 369 13.778 57.497 -1.634
ATOM 370 H73 LIG 1 370 12.690 57.838 -3.865
ATOM 371 H74 LIG 1 371 14.394 57.268 -4.038
ATOM 372 H75 LIG 1 372 13.990 58.999 -4.301
ATOM 373 H76 LIG 1 373 11.605 65.495 -0.763
ATOM 374 H77 LIG 1 374 13.855 65.148 0.278
ATOM 375 H78 LIG 1 375 13.101 64.724 1.859
ATOM 376 H79 LIG 1 376 12.986 66.400 1.209
ATOM 377 O5 LIG 1 377 5.666 63.852 3.776
ATOM 378 C63 LIG 1 378 6.543 61.171 2.546
ATOM 379 C64 LIG 1 379 5.337 60.654 3.243
ATOM 380 H80 LIG 1 380 4.902 59.760 2.751
ATOM 381 H81 LIG 1 381 4.555 61.439 3.277
ATOM 382 H82 LIG 1 382 5.636 60.390 4.279
ATOM 383 H83 LIG 1 383 15.637 59.432 -2.346
ATOM 384 H84 LIG 1 384 8.052 55.459 1.731
ATOM 385 C65 LIG 1 385 19.434 58.218 -1.795
ATOM 386 C66 LIG 1 386 18.932 56.969 -1.904
ATOM 387 C67 LIG 1 387 17.760 56.918 -1.252
ATOM 388 C68 LIG 1 388 18.503 58.947 -1.156
ATOM 389 C69 LIG 1 389 16.952 55.870 -1.051
ATOM 390 C70 LIG 1 390 15.816 55.812 -0.337
ATOM 391 C71 LIG 1 391 14.116 54.836 0.954
ATOM 392 C72 LIG 1 392 14.203 56.339 0.939
ATOM 393 N4 LIG 1 393 14.310 59.282 1.319
ATOM 394 C73 LIG 1 394 15.871 61.568 0.824
ATOM 395 C74 LIG 1 395 17.558 60.986 -0.245
ATOM 396 C75 LIG 1 396 18.473 60.260 -0.901
ATOM 397 N5 LIG 1 397 15.198 56.746 0.256
ATOM 398 N6 LIG 1 398 16.471 60.596 0.268
ATOM 399 H85 LIG 1 399 17.271 54.912 -1.485
ATOM 400 C76 LIG 1 400 17.686 62.309 -0.044
ATOM 401 C77 LIG 1 401 18.796 63.203 -0.514
ATOM 402 H86 LIG 1 402 18.783 64.202 -0.026
ATOM 403 H87 LIG 1 403 18.706 63.364 -1.612
ATOM 404 H88 LIG 1 404 19.792 62.760 -0.305
ATOM 405 N7 LIG 1 405 17.511 58.135 -0.748
ATOM 406 H89 LIG 1 406 19.315 60.839 -1.272
ATOM 407 C78 LIG 1 407 16.618 62.678 0.668
ATOM 408 C79 LIG 1 408 16.385 64.072 1.177
ATOM 409 C80 LIG 1 409 13.972 60.443 1.712
ATOM 410 C81 LIG 1 410 14.701 61.539 1.480
ATOM 411 C82 LIG 1 411 13.347 57.109 1.621
ATOM 412 C83 LIG 1 412 12.114 56.794 2.454
ATOM 413 C84 LIG 1 413 11.633 58.190 2.911
ATOM 414 C85 LIG 1 414 12.556 59.029 2.409
ATOM 415 C86 LIG 1 415 13.493 58.419 1.709
ATOM 416 C87 LIG 1 416 19.588 55.847 -2.661
ATOM 417 C88 LIG 1 417 20.793 58.605 -2.342
ATOM 418 C89 LIG 1 418 21.343 60.020 -2.161
ATOM 419 O6 LIG 1 419 21.779 57.705 -1.900
ATOM 420 C90 LIG 1 420 15.076 54.503 -0.186
ATOM 421 C91 LIG 1 421 14.335 54.154 -1.484
ATOM 422 H90 LIG 1 422 13.076 54.488 0.746
ATOM 423 H91 LIG 1 423 16.199 64.759 0.323
ATOM 424 H92 LIG 1 424 17.284 64.426 1.730
ATOM 425 H93 LIG 1 425 14.307 62.475 1.892
ATOM 426 H94 LIG 1 426 12.345 56.195 3.360
ATOM 427 H95 LIG 1 427 11.305 56.318 1.863
ATOM 428 H96 LIG 1 428 19.791 56.168 -3.704
ATOM 429 H97 LIG 1 429 18.972 54.928 -2.730
ATOM 430 H98 LIG 1 430 20.548 55.549 -2.193
ATOM 431 H99 LIG 1 431 20.728 58.428 -3.441
ATOM 432 H100 LIG 1 432 20.794 60.757 -2.783
ATOM 433 H101 LIG 1 433 22.402 60.109 -2.482
ATOM 434 H102 LIG 1 434 21.332 60.340 -1.100
ATOM 435 H103 LIG 1 435 15.772 53.674 0.094
ATOM 436 H104 LIG 1 436 15.043 54.002 -2.329
ATOM 437 H105 LIG 1 437 13.630 54.962 -1.779
ATOM 438 H106 LIG 1 438 13.749 53.214 -1.365
ATOM 439 O7 LIG 1 439 10.659 58.450 3.573
ATOM 440 C92 LIG 1 440 12.815 60.338 2.412
ATOM 441 C93 LIG 1 441 11.990 61.386 3.084
ATOM 442 H107 LIG 1 442 12.016 61.224 4.182
ATOM 443 H108 LIG 1 443 10.936 61.292 2.747
ATOM 444 H109 LIG 1 444 12.319 62.423 2.866
ATOM 445 H110 LIG 1 445 22.602 57.974 -2.275
ATOM 446 H111 LIG 1 446 15.548 64.163 1.898
ATOM 447 MG1 LIG 1 447 9.761 61.129 0.000
ATOM 448 MG2 LIG 1 448 15.727 58.715 0.000
END
Any help much appreciated.
With thanks,
Jenny
> On Tue, Nov 08, 2011, Jennifer Brookes wrote:
>>
>> I guess I do not understand the problem of duplicates in leap. From your
>> email it seems that the residue number, res name and atom name
>> (combination)
>> must be unique.
>>
>> At the moment in my .pdb I have the atom numbers 1- 13440 (60x224),
>> though
>> each dimer of 224 atoms is separated by TER, resname LIG (for all
>> dimers)
>> and residue number 1 (again for all dimers). So for the combination of
>> these
>> three fields there should be no duplicates.
>>
>> I actually have never been able to load a .pdb file
>
> What you have sounds fine. Can you either tell us what error messages you
> are
> getting, or post the pdb file itself? As Carlos said, it sounds like you
> have
> everything you need: in leap you would load the library and frcmod files
> for
> the dimer, then use loadPdb to load the 60-mer pdb file, then
> saveamberparm
> to save the prmtop file. If one of these steps is failing (e.g. the
> loadPdb
> step) is failing, we need to see the exact error messages.
>
> (Trying to use addles for this purpose is not going to work.)
>
> ....dac
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
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Received on Wed Nov 09 2011 - 08:30:02 PST
