add_les> ~ demo input for addles add_les> ~ add_les> ~ addles input file for leucine dipeptide add_les> ~ this makes a topology and coordinate file usable by SANDER add_les> ~ add_les> ~ open input topology file add_les> ~ add_les> file rprm name=(leu.dipep.prm) read The following unit number was assigned 26 | INFO: Old style PARM file read Checking topology sizes against compiled limits Checking topology sizes against compiled limits add_les> ~ add_les> ~ open input coordinates and velocities add_les> ~ add_les> file rcvd name=(equ.crd) read The following unit number was assigned 27 Coordinates and velocities from unit 27 for leu -> glu Reading coordinates from input file Reading velocities from input file add_les> ~ add_les> ~ open output topology add_les> ~ add_les> file wprm name=(les.prm) wovr The following unit number was assigned 28 add_les> ~ add_les> ~ open output coordinates add_les> ~ add_les> file wcrd name=(les.equ.crd) wovr The following unit number was assigned 29 add_les> ~ add_les> ~ all done with files, start processing commands add_les> ~ add_les> action add_les> ~ add_les> ~ first copy the leucine residue, 5 times add_les> ~ add_les> spac numc=5 pick chem mono LEU done picking from 31 particles atom, #, orig atom #, copies to make: N 7 7 5 atom, #, orig atom #, copies to make: H 8 8 5 atom, #, orig atom #, copies to make: CA 9 9 5 atom, #, orig atom #, copies to make: HA 10 10 5 atom, #, orig atom #, copies to make: CB 11 11 5 atom, #, orig atom #, copies to make: HB2 12 12 5 atom, #, orig atom #, copies to make: HB3 13 13 5 atom, #, orig atom #, copies to make: CG 14 14 5 atom, #, orig atom #, copies to make: HG 15 15 5 atom, #, orig atom #, copies to make: CD1 16 16 5 atom, #, orig atom #, copies to make: HD11 17 17 5 atom, #, orig atom #, copies to make: HD12 18 18 5 atom, #, orig atom #, copies to make: HD13 19 19 5 atom, #, orig atom #, copies to make: CD2 20 20 5 atom, #, orig atom #, copies to make: HD21 21 21 5 atom, #, orig atom #, copies to make: HD22 22 22 5 atom, #, orig atom #, copies to make: HD23 23 23 5 atom, #, orig atom #, copies to make: C 24 24 5 atom, #, orig atom #, copies to make: O 25 25 5 Picked 19 particles Making 5 copies Modifying velocities, factor is 2.37713 Modifying velocities, factor is 2.15761 Modifying velocities, factor is 2.10761 Modifying velocities, factor is 2.32795 Modifying velocities, factor is 2.33143 Modifying velocities, factor is 2.12593 Modifying velocities, factor is 2.15251 Modifying velocities, factor is 2.08598 Modifying velocities, factor is 2.28476 Modifying velocities, factor is 2.30802 Modifying velocities, factor is 2.38169 Modifying velocities, factor is 2.01381 Modifying velocities, factor is 2.14815 Modifying velocities, factor is 2.28375 Modifying velocities, factor is 2.11744 Modifying velocities, factor is 2.35496 Modifying velocities, factor is 2.35380 Modifying velocities, factor is 2.34510 Modifying velocities, factor is 2.08547 Modifying velocities, factor is 2.08056 Modifying velocities, factor is 2.33660 Modifying velocities, factor is 2.34147 Modifying velocities, factor is 2.17190 Modifying velocities, factor is 2.24333 Modifying velocities, factor is 2.41085 Modifying velocities, factor is 2.32327 Modifying velocities, factor is 2.23116 Modifying velocities, factor is 2.02266 Modifying velocities, factor is 2.22357 Modifying velocities, factor is 2.21988 Modifying velocities, factor is 2.02459 Modifying velocities, factor is 2.07497 Modifying velocities, factor is 2.05281 Modifying velocities, factor is 2.18657 Modifying velocities, factor is 2.18223 Modifying velocities, factor is 2.30448 Modifying velocities, factor is 2.17185 Modifying velocities, factor is 2.34720 Modifying velocities, factor is 2.08100 Modifying velocities, factor is 2.16038 Modifying velocities, factor is 2.30874 Modifying velocities, factor is 2.30560 Modifying velocities, factor is 2.21813 Modifying velocities, factor is 2.15837 Modifying velocities, factor is 2.15137 Modifying velocities, factor is 2.28781 Modifying velocities, factor is 2.13297 Modifying velocities, factor is 2.14312 Modifying velocities, factor is 2.06339 Modifying velocities, factor is 2.10416 Modifying velocities, factor is 2.26717 Modifying velocities, factor is 2.17820 Modifying velocities, factor is 2.36754 Modifying velocities, factor is 2.01279 Modifying velocities, factor is 2.34526 Modifying velocities, factor is 2.38478 Modifying velocities, factor is 2.17955 Modifying velocities, factor is 2.35033 Modifying velocities, factor is 2.14489 Modifying velocities, factor is 2.38189 Modifying velocities, factor is 2.10897 Modifying velocities, factor is 2.08195 Modifying velocities, factor is 2.07073 Modifying velocities, factor is 2.04585 Modifying velocities, factor is 2.36617 Modifying velocities, factor is 2.20236 Modifying velocities, factor is 2.43355 Modifying velocities, factor is 2.15602 Modifying velocities, factor is 2.41184 Modifying velocities, factor is 2.09164 Modifying velocities, factor is 2.28798 Modifying velocities, factor is 2.28406 Modifying velocities, factor is 2.20144 Modifying velocities, factor is 2.09794 Modifying velocities, factor is 2.33216 Modifying velocities, factor is 2.04318 Modifying velocities, factor is 2.09362 Modifying velocities, factor is 2.31949 Modifying velocities, factor is 2.21901 Modifying velocities, factor is 2.42687 Modifying velocities, factor is 2.35985 Modifying velocities, factor is 2.24695 Modifying velocities, factor is 2.25563 Modifying velocities, factor is 2.24649 Modifying velocities, factor is 2.22331 Modifying velocities, factor is 2.28254 Modifying velocities, factor is 2.24216 Modifying velocities, factor is 2.06708 Modifying velocities, factor is 2.30824 Modifying velocities, factor is 2.21472 Modifying velocities, factor is 2.09754 Modifying velocities, factor is 2.06947 Modifying velocities, factor is 2.15389 Modifying velocities, factor is 2.45212 Modifying velocities, factor is 2.30771 there were 31 particles; currently 107 particles there were 18 nbonh bonds, now there are 62 there were 12 nbona bonds, now there are 48 there were 0 nbper bonds, now there are 0 there were 39 ntheth angles, now there are 143 there were 15 ntheta angles, now there are 71 there were 0 ngper angles, now there are 0 there were 56 nphih torsions, now there are 256 there were 16 nphia torsions, now there are 80 there were 0 ndper torsions, now there are 0 processing exclusion list finished creating LES subspace Checking topology sizes against compiled limits add_les> ~ add_les> ~ now make an extra 2 copies of the atoms add_les> ~ 14-23 (original numbering), just to check multi-level subspacing add_les> ~ add_les> ~ this means each of the copies from above will have add_les> ~ 2 copies made, resulting in 10 total copies add_les> ~ of this section of the side chain add_les> ~ add_les> spac numc=2 pick #prt 14 23 done picking from 107 particles atom, #, orig atom #, copies to make: CG 42 14 2 atom, #, orig atom #, copies to make: CG 43 14 2 atom, #, orig atom #, copies to make: CG 44 14 2 atom, #, orig atom #, copies to make: CG 45 14 2 atom, #, orig atom #, copies to make: CG 46 14 2 atom, #, orig atom #, copies to make: HG 47 15 2 atom, #, orig atom #, copies to make: HG 48 15 2 atom, #, orig atom #, copies to make: HG 49 15 2 atom, #, orig atom #, copies to make: HG 50 15 2 atom, #, orig atom #, copies to make: HG 51 15 2 atom, #, orig atom #, copies to make: CD1 52 16 2 atom, #, orig atom #, copies to make: CD1 53 16 2 atom, #, orig atom #, copies to make: CD1 54 16 2 atom, #, orig atom #, copies to make: CD1 55 16 2 atom, #, orig atom #, copies to make: CD1 56 16 2 atom, #, orig atom #, copies to make: HD11 57 17 2 atom, #, orig atom #, copies to make: HD11 58 17 2 atom, #, orig atom #, copies to make: HD11 59 17 2 atom, #, orig atom #, copies to make: HD11 60 17 2 atom, #, orig atom #, copies to make: HD11 61 17 2 atom, #, orig atom #, copies to make: HD12 62 18 2 atom, #, orig atom #, copies to make: HD12 63 18 2 atom, #, orig atom #, copies to make: HD12 64 18 2 atom, #, orig atom #, copies to make: HD12 65 18 2 atom, #, orig atom #, copies to make: HD12 66 18 2 atom, #, orig atom #, copies to make: HD13 67 19 2 atom, #, orig atom #, copies to make: HD13 68 19 2 atom, #, orig atom #, copies to make: HD13 69 19 2 atom, #, orig atom #, copies to make: HD13 70 19 2 atom, #, orig atom #, copies to make: HD13 71 19 2 atom, #, orig atom #, copies to make: CD2 72 20 2 atom, #, orig atom #, copies to make: CD2 73 20 2 atom, #, orig atom #, copies to make: CD2 74 20 2 atom, #, orig atom #, copies to make: CD2 75 20 2 atom, #, orig atom #, copies to make: CD2 76 20 2 atom, #, orig atom #, copies to make: HD21 77 21 2 atom, #, orig atom #, copies to make: HD21 78 21 2 atom, #, orig atom #, copies to make: HD21 79 21 2 atom, #, orig atom #, copies to make: HD21 80 21 2 atom, #, orig atom #, copies to make: HD21 81 21 2 atom, #, orig atom #, copies to make: HD22 82 22 2 atom, #, orig atom #, copies to make: HD22 83 22 2 atom, #, orig atom #, copies to make: HD22 84 22 2 atom, #, orig atom #, copies to make: HD22 85 22 2 atom, #, orig atom #, copies to make: HD22 86 22 2 atom, #, orig atom #, copies to make: HD23 87 23 2 atom, #, orig atom #, copies to make: HD23 88 23 2 atom, #, orig atom #, copies to make: HD23 89 23 2 atom, #, orig atom #, copies to make: HD23 90 23 2 atom, #, orig atom #, copies to make: HD23 91 23 2 Picked 50 particles Making 2 copies Modifying velocities, factor is 1.52331 Modifying velocities, factor is 1.45082 Modifying velocities, factor is 1.53093 Modifying velocities, factor is 1.34190 Modifying velocities, factor is 1.29311 Modifying velocities, factor is 1.45418 Modifying velocities, factor is 1.42363 Modifying velocities, factor is 1.34237 Modifying velocities, factor is 1.36405 Modifying velocities, factor is 1.45349 Modifying velocities, factor is 1.47767 Modifying velocities, factor is 1.40403 Modifying velocities, factor is 1.43154 Modifying velocities, factor is 1.51068 Modifying velocities, factor is 1.40995 Modifying velocities, factor is 1.48189 Modifying velocities, factor is 1.28646 Modifying velocities, factor is 1.43426 Modifying velocities, factor is 1.32211 Modifying velocities, factor is 1.51705 Modifying velocities, factor is 1.47640 Modifying velocities, factor is 1.32528 Modifying velocities, factor is 1.34807 Modifying velocities, factor is 1.44273 Modifying velocities, factor is 1.49007 Modifying velocities, factor is 1.49218 Modifying velocities, factor is 1.29180 Modifying velocities, factor is 1.42460 Modifying velocities, factor is 1.28666 Modifying velocities, factor is 1.30158 Modifying velocities, factor is 1.50430 Modifying velocities, factor is 1.44239 Modifying velocities, factor is 1.53926 Modifying velocities, factor is 1.35353 Modifying velocities, factor is 1.54106 Modifying velocities, factor is 1.39173 Modifying velocities, factor is 1.42422 Modifying velocities, factor is 1.39653 Modifying velocities, factor is 1.28061 Modifying velocities, factor is 1.55111 Modifying velocities, factor is 1.31021 Modifying velocities, factor is 1.46778 Modifying velocities, factor is 1.31836 Modifying velocities, factor is 1.42125 Modifying velocities, factor is 1.28576 Modifying velocities, factor is 1.34950 Modifying velocities, factor is 1.39497 Modifying velocities, factor is 1.42820 Modifying velocities, factor is 1.38736 Modifying velocities, factor is 1.43542 Modifying velocities, factor is 1.36623 Modifying velocities, factor is 1.35037 Modifying velocities, factor is 1.38757 Modifying velocities, factor is 1.50099 Modifying velocities, factor is 1.33522 Modifying velocities, factor is 1.49995 Modifying velocities, factor is 1.46176 Modifying velocities, factor is 1.28561 Modifying velocities, factor is 1.28275 Modifying velocities, factor is 1.43733 Modifying velocities, factor is 1.30365 Modifying velocities, factor is 1.43768 Modifying velocities, factor is 1.37919 Modifying velocities, factor is 1.28842 Modifying velocities, factor is 1.47227 Modifying velocities, factor is 1.48872 Modifying velocities, factor is 1.44040 Modifying velocities, factor is 1.27831 Modifying velocities, factor is 1.42004 Modifying velocities, factor is 1.34108 Modifying velocities, factor is 1.37676 Modifying velocities, factor is 1.41921 Modifying velocities, factor is 1.40193 Modifying velocities, factor is 1.48655 Modifying velocities, factor is 1.40577 Modifying velocities, factor is 1.33593 Modifying velocities, factor is 1.51022 Modifying velocities, factor is 1.30913 Modifying velocities, factor is 1.40634 Modifying velocities, factor is 1.34992 Modifying velocities, factor is 1.38219 Modifying velocities, factor is 1.40068 Modifying velocities, factor is 1.43928 Modifying velocities, factor is 1.28327 Modifying velocities, factor is 1.43366 Modifying velocities, factor is 1.51972 Modifying velocities, factor is 1.52069 Modifying velocities, factor is 1.28728 Modifying velocities, factor is 1.50888 Modifying velocities, factor is 1.28255 Modifying velocities, factor is 1.45742 Modifying velocities, factor is 1.53017 Modifying velocities, factor is 1.43052 Modifying velocities, factor is 1.39266 Modifying velocities, factor is 1.44105 Modifying velocities, factor is 1.53436 Modifying velocities, factor is 1.38000 Modifying velocities, factor is 1.38897 Modifying velocities, factor is 1.42907 Modifying velocities, factor is 1.40372 there were 107 particles; currently 157 particles there were 62 nbonh bonds, now there are 97 there were 48 nbona bonds, now there are 63 there were 0 nbper bonds, now there are 0 there were 143 ntheth angles, now there are 228 there were 71 ntheta angles, now there are 91 there were 0 ngper angles, now there are 0 there were 256 nphih torsions, now there are 386 there were 80 nphia torsions, now there are 100 there were 0 ndper torsions, now there are 0 processing exclusion list finished creating LES subspace Checking topology sizes against compiled limits add_les> ~ add_les> ~ this end line needs to be present! add_les> ~ add_les> *EOD Finished reading subspace definitions. Looking for unique atom and covalent types There were 8 bond types, now there are 18 There were 20 angle types, now there are 34 multi-term torsion 24 6 multi-term torsion 16 19 multi-term torsion 16 20 multi-term torsion 81 27 multi-term torsion 81 28 multi-term torsion 86 33 There were 19 dihedral types, now there are 35 There were 7 atom typesNow there are 16 MAX # ATOMS IN A SINGLE RESIDUE = 145 ATOM origpt ATOM 1 original atom # 1 ATOM 2 original atom # 2 ATOM 3 original atom # 3 ATOM 4 original atom # 4 ATOM 5 original atom # 5 ATOM 6 original atom # 6 ATOM 7 original atom # 7 ATOM 8 original atom # 7 ATOM 9 original atom # 7 ATOM 10 original atom # 7 ATOM 11 original atom # 7 ATOM 12 original atom # 8 ATOM 13 original atom # 8 ATOM 14 original atom # 8 ATOM 15 original atom # 8 ATOM 16 original atom # 8 ATOM 17 original atom # 9 ATOM 18 original atom # 9 ATOM 19 original atom # 9 ATOM 20 original atom # 9 ATOM 21 original atom # 9 ATOM 22 original atom # 10 ATOM 23 original atom # 10 ATOM 24 original atom # 10 ATOM 25 original atom # 10 ATOM 26 original atom # 10 ATOM 27 original atom # 11 ATOM 28 original atom # 11 ATOM 29 original atom # 11 ATOM 30 original atom # 11 ATOM 31 original atom # 11 ATOM 32 original atom # 12 ATOM 33 original atom # 12 ATOM 34 original atom # 12 ATOM 35 original atom # 12 ATOM 36 original atom # 12 ATOM 37 original atom # 13 ATOM 38 original atom # 13 ATOM 39 original atom # 13 ATOM 40 original atom # 13 ATOM 41 original atom # 13 ATOM 42 original atom # 14 ATOM 43 original atom # 14 ATOM 44 original atom # 14 ATOM 45 original atom # 14 ATOM 46 original atom # 14 ATOM 47 original atom # 14 ATOM 48 original atom # 14 ATOM 49 original atom # 14 ATOM 50 original atom # 14 ATOM 51 original atom # 14 ATOM 52 original atom # 15 ATOM 53 original atom # 15 ATOM 54 original atom # 15 ATOM 55 original atom # 15 ATOM 56 original atom # 15 ATOM 57 original atom # 15 ATOM 58 original atom # 15 ATOM 59 original atom # 15 ATOM 60 original atom # 15 ATOM 61 original atom # 15 ATOM 62 original atom # 16 ATOM 63 original atom # 16 ATOM 64 original atom # 16 ATOM 65 original atom # 16 ATOM 66 original atom # 16 ATOM 67 original atom # 16 ATOM 68 original atom # 16 ATOM 69 original atom # 16 ATOM 70 original atom # 16 ATOM 71 original atom # 16 ATOM 72 original atom # 17 ATOM 73 original atom # 17 ATOM 74 original atom # 17 ATOM 75 original atom # 17 ATOM 76 original atom # 17 ATOM 77 original atom # 17 ATOM 78 original atom # 17 ATOM 79 original atom # 17 ATOM 80 original atom # 17 ATOM 81 original atom # 17 ATOM 82 original atom # 18 ATOM 83 original atom # 18 ATOM 84 original atom # 18 ATOM 85 original atom # 18 ATOM 86 original atom # 18 ATOM 87 original atom # 18 ATOM 88 original atom # 18 ATOM 89 original atom # 18 ATOM 90 original atom # 18 ATOM 91 original atom # 18 ATOM 92 original atom # 19 ATOM 93 original atom # 19 ATOM 94 original atom # 19 ATOM 95 original atom # 19 ATOM 96 original atom # 19 ATOM 97 original atom # 19 ATOM 98 original atom # 19 ATOM 99 original atom # 19 ATOM 100 original atom # 19 ATOM 101 original atom # 19 ATOM 102 original atom # 20 ATOM 103 original atom # 20 ATOM 104 original atom # 20 ATOM 105 original atom # 20 ATOM 106 original atom # 20 ATOM 107 original atom # 20 ATOM 108 original atom # 20 ATOM 109 original atom # 20 ATOM 110 original atom # 20 ATOM 111 original atom # 20 ATOM 112 original atom # 21 ATOM 113 original atom # 21 ATOM 114 original atom # 21 ATOM 115 original atom # 21 ATOM 116 original atom # 21 ATOM 117 original atom # 21 ATOM 118 original atom # 21 ATOM 119 original atom # 21 ATOM 120 original atom # 21 ATOM 121 original atom # 21 ATOM 122 original atom # 22 ATOM 123 original atom # 22 ATOM 124 original atom # 22 ATOM 125 original atom # 22 ATOM 126 original atom # 22 ATOM 127 original atom # 22 ATOM 128 original atom # 22 ATOM 129 original atom # 22 ATOM 130 original atom # 22 ATOM 131 original atom # 22 ATOM 132 original atom # 23 ATOM 133 original atom # 23 ATOM 134 original atom # 23 ATOM 135 original atom # 23 ATOM 136 original atom # 23 ATOM 137 original atom # 23 ATOM 138 original atom # 23 ATOM 139 original atom # 23 ATOM 140 original atom # 23 ATOM 141 original atom # 23 ATOM 142 original atom # 24 ATOM 143 original atom # 24 ATOM 144 original atom # 24 ATOM 145 original atom # 24 ATOM 146 original atom # 24 ATOM 147 original atom # 25 ATOM 148 original atom # 25 ATOM 149 original atom # 25 ATOM 150 original atom # 25 ATOM 151 original atom # 25 ATOM 152 original atom # 26 ATOM 153 original atom # 27 ATOM 154 original atom # 28 ATOM 155 original atom # 29 ATOM 156 original atom # 30 ATOM 157 original atom # 31 WARNING: atom 42 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 43 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 44 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 45 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 46 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 47 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 48 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 49 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 50 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 51 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 52 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 53 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 54 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 55 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 56 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 57 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 58 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 59 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 60 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 61 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 62 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 63 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 64 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 65 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 66 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 67 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 68 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 69 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 70 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 71 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 72 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 73 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 74 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 75 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 76 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 77 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 78 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 79 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 80 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 81 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 82 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 83 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 84 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 85 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 86 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 87 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 88 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 89 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 90 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 91 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 92 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 93 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 94 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 95 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 96 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 97 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 98 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 99 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 100 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 101 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 102 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 103 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 104 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 105 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 106 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 107 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 108 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 109 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 110 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 111 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 112 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 113 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 114 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 115 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 116 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 117 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 118 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 119 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 120 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 121 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 122 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 123 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 124 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 125 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 126 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 127 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 128 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 129 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 130 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 131 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 132 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 133 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 134 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 135 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 136 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 137 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 138 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 139 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 140 is in more than 1 LES subspace! NMR restraints may not be supported. WARNING: atom 141 is in more than 1 LES subspace! NMR restraints may not be supported. Writing coordinates to output file Writing velocities to output file Successful completion of ADDLES