RESP-A1 project. RESP input generated by R.E.D. &cntrl ioutopt=1, iqopt=2, nmol=30, ihfree=1, irstrnt=1, qwt= 0.001 &end 1.0 (C5,C7ax,C7eq)_Alanine-dipeptide 0 22 Column not used by RESP (Added by R.E.D. for information) 6 0 1 1 0 2 1 2 3 1 2 4 6 -1 5 8 -1 6 7 -1 7 6 -1 8 1 -1 9 1 -1 10 6 -1 11 8 -1 12 6 0 13 1 0 14 1 14 15 1 14 16 7 -1 17 6 0 18 1 -1 19 1 0 20 1 20 21 1 20 22 1.0 (C5,C7ax,C7eq)_Alanine-dipeptide 0 22 6 0 1 1 0 2 1 2 3 1 2 4 6 -1 5 8 -1 6 7 -1 7 6 -1 8 1 -1 9 1 -1 10 6 -1 11 8 -1 12 6 0 13 1 0 14 1 14 15 1 14 16 7 -1 17 6 0 18 1 -1 19 1 0 20 1 20 21 1 20 22 1.0 (C5,C7ax,C7eq)_Alanine-dipeptide 0 22 6 0 1 1 0 2 1 2 3 1 2 4 6 -1 5 8 -1 6 7 -1 7 6 -1 8 1 -1 9 1 -1 10 6 -1 11 8 -1 12 6 0 13 1 0 14 1 14 15 1 14 16 7 -1 17 6 0 18 1 -1 19 1 0 20 1 20 21 1 20 22 1.0 (C5,C7ax,C7eq)_Alanine-dipeptide 0 22 6 0 1 1 0 2 1 2 3 1 2 4 6 -1 5 8 -1 6 7 -1 7 6 -1 8 1 -1 9 1 -1 10 6 -1 11 8 -1 12 6 0 13 1 0 14 1 14 15 1 14 16 7 -1 17 6 0 18 1 -1 19 1 0 20 1 20 21 1 20 22 1.0 (C5,C7ax,C7eq)_Alanine-dipeptide 0 22 6 0 1 1 0 2 1 2 3 1 2 4 6 -1 5 8 -1 6 7 -1 7 6 -1 8 1 -1 9 1 -1 10 6 -1 11 8 -1 12 6 0 13 1 0 14 1 14 15 1 14 16 7 -1 17 6 0 18 1 -1 19 1 0 20 1 20 21 1 20 22 1.0 (C5,C7ax,C7eq)_Alanine-dipeptide 0 22 6 0 1 1 0 2 1 2 3 1 2 4 6 -1 5 8 -1 6 7 -1 7 6 -1 8 1 -1 9 1 -1 10 6 -1 11 8 -1 12 6 0 13 1 0 14 1 14 15 1 14 16 7 -1 17 6 0 18 1 -1 19 1 0 20 1 20 21 1 20 22 1.0 (C5,C7ax,C7eq)_Alanine-dipeptide 0 22 6 0 1 1 0 2 1 2 3 1 2 4 6 -1 5 8 -1 6 7 -1 7 6 -1 8 1 -1 9 1 -1 10 6 -1 11 8 -1 12 6 0 13 1 0 14 1 14 15 1 14 16 7 -1 17 6 0 18 1 -1 19 1 0 20 1 20 21 1 20 22 1.0 (C5,C7ax,C7eq)_Alanine-dipeptide 0 22 6 0 1 1 0 2 1 2 3 1 2 4 6 -1 5 8 -1 6 7 -1 7 6 -1 8 1 -1 9 1 -1 10 6 -1 11 8 -1 12 6 0 13 1 0 14 1 14 15 1 14 16 7 -1 17 6 0 18 1 -1 19 1 0 20 1 20 21 1 20 22 1.0 (C5,C7ax,C7eq)_Alanine-dipeptide 0 22 6 0 1 1 0 2 1 2 3 1 2 4 6 -1 5 8 -1 6 7 -1 7 6 -1 8 1 -1 9 1 -1 10 6 -1 11 8 -1 12 6 0 13 1 0 14 1 14 15 1 14 16 7 -1 17 6 0 18 1 -1 19 1 0 20 1 20 21 1 20 22 1.0 (C5,C7ax,C7eq)_Alanine-dipeptide 0 22 6 0 1 1 0 2 1 2 3 1 2 4 6 -1 5 8 -1 6 7 -1 7 6 -1 8 1 -1 9 1 -1 10 6 -1 11 8 -1 12 6 0 13 1 0 14 1 14 15 1 14 16 7 -1 17 6 0 18 1 -1 19 1 0 20 1 20 21 1 20 22 1.0 (C5,C7ax,C7eq)_Alanine-dipeptide 0 22 6 0 1 1 0 2 1 2 3 1 2 4 6 -1 5 8 -1 6 7 -1 7 6 -1 8 1 -1 9 1 -1 10 6 -1 11 8 -1 12 6 0 13 1 0 14 1 14 15 1 14 16 7 -1 17 6 0 18 1 -1 19 1 0 20 1 20 21 1 20 22 1.0 (C5,C7ax,C7eq)_Alanine-dipeptide 0 22 6 0 1 1 0 2 1 2 3 1 2 4 6 -1 5 8 -1 6 7 -1 7 6 -1 8 1 -1 9 1 -1 10 6 -1 11 8 -1 12 6 0 13 1 0 14 1 14 15 1 14 16 7 -1 17 6 0 18 1 -1 19 1 0 20 1 20 21 1 20 22 1.0 (C5,C7ax,C7eq)_Alanine-dipeptide 0 22 6 0 1 1 0 2 1 2 3 1 2 4 6 -1 5 8 -1 6 7 -1 7 6 -1 8 1 -1 9 1 -1 10 6 -1 11 8 -1 12 6 0 13 1 0 14 1 14 15 1 14 16 7 -1 17 6 0 18 1 -1 19 1 0 20 1 20 21 1 20 22 1.0 (C5,C7ax,C7eq)_Alanine-dipeptide 0 22 6 0 1 1 0 2 1 2 3 1 2 4 6 -1 5 8 -1 6 7 -1 7 6 -1 8 1 -1 9 1 -1 10 6 -1 11 8 -1 12 6 0 13 1 0 14 1 14 15 1 14 16 7 -1 17 6 0 18 1 -1 19 1 0 20 1 20 21 1 20 22 1.0 (C5,C7ax,C7eq)_Alanine-dipeptide 0 22 6 0 1 1 0 2 1 2 3 1 2 4 6 -1 5 8 -1 6 7 -1 7 6 -1 8 1 -1 9 1 -1 10 6 -1 11 8 -1 12 6 0 13 1 0 14 1 14 15 1 14 16 7 -1 17 6 0 18 1 -1 19 1 0 20 1 20 21 1 20 22 1.0 (C5,C7ax,C7eq)_Alanine-dipeptide 0 22 6 0 1 1 0 2 1 2 3 1 2 4 6 -1 5 8 -1 6 7 -1 7 6 -1 8 1 -1 9 1 -1 10 6 -1 11 8 -1 12 6 0 13 1 0 14 1 14 15 1 14 16 7 -1 17 6 0 18 1 -1 19 1 0 20 1 20 21 1 20 22 1.0 (C5,C7ax,C7eq)_Alanine-dipeptide 0 22 6 0 1 1 0 2 1 2 3 1 2 4 6 -1 5 8 -1 6 7 -1 7 6 -1 8 1 -1 9 1 -1 10 6 -1 11 8 -1 12 6 0 13 1 0 14 1 14 15 1 14 16 7 -1 17 6 0 18 1 -1 19 1 0 20 1 20 21 1 20 22 1.0 (C5,C7ax,C7eq)_Alanine-dipeptide 0 22 6 0 1 1 0 2 1 2 3 1 2 4 6 -1 5 8 -1 6 7 -1 7 6 -1 8 1 -1 9 1 -1 10 6 -1 11 8 -1 12 6 0 13 1 0 14 1 14 15 1 14 16 7 -1 17 6 0 18 1 -1 19 1 0 20 1 20 21 1 20 22 1.0 (C5,C7ax,C7eq)_Alanine-dipeptide 0 22 6 0 1 1 0 2 1 2 3 1 2 4 6 -1 5 8 -1 6 7 -1 7 6 -1 8 1 -1 9 1 -1 10 6 -1 11 8 -1 12 6 0 13 1 0 14 1 14 15 1 14 16 7 -1 17 6 0 18 1 -1 19 1 0 20 1 20 21 1 20 22 1.0 (C5,C7ax,C7eq)_Alanine-dipeptide 0 22 6 0 1 1 0 2 1 2 3 1 2 4 6 -1 5 8 -1 6 7 -1 7 6 -1 8 1 -1 9 1 -1 10 6 -1 11 8 -1 12 6 0 13 1 0 14 1 14 15 1 14 16 7 -1 17 6 0 18 1 -1 19 1 0 20 1 20 21 1 20 22 1.0 (C5,C7ax,C7eq)_Alanine-dipeptide 0 22 6 0 1 1 0 2 1 2 3 1 2 4 6 -1 5 8 -1 6 7 -1 7 6 -1 8 1 -1 9 1 -1 10 6 -1 11 8 -1 12 6 0 13 1 0 14 1 14 15 1 14 16 7 -1 17 6 0 18 1 -1 19 1 0 20 1 20 21 1 20 22 1.0 (C5,C7ax,C7eq)_Alanine-dipeptide 0 22 6 0 1 1 0 2 1 2 3 1 2 4 6 -1 5 8 -1 6 7 -1 7 6 -1 8 1 -1 9 1 -1 10 6 -1 11 8 -1 12 6 0 13 1 0 14 1 14 15 1 14 16 7 -1 17 6 0 18 1 -1 19 1 0 20 1 20 21 1 20 22 1.0 (C5,C7ax,C7eq)_Alanine-dipeptide 0 22 6 0 1 1 0 2 1 2 3 1 2 4 6 -1 5 8 -1 6 7 -1 7 6 -1 8 1 -1 9 1 -1 10 6 -1 11 8 -1 12 6 0 13 1 0 14 1 14 15 1 14 16 7 -1 17 6 0 18 1 -1 19 1 0 20 1 20 21 1 20 22 1.0 (C5,C7ax,C7eq)_Alanine-dipeptide 0 22 6 0 1 1 0 2 1 2 3 1 2 4 6 -1 5 8 -1 6 7 -1 7 6 -1 8 1 -1 9 1 -1 10 6 -1 11 8 -1 12 6 0 13 1 0 14 1 14 15 1 14 16 7 -1 17 6 0 18 1 -1 19 1 0 20 1 20 21 1 20 22 1.0 (C5,C7ax,C7eq)_Alanine-dipeptide 0 22 6 0 1 1 0 2 1 2 3 1 2 4 6 -1 5 8 -1 6 7 -1 7 6 -1 8 1 -1 9 1 -1 10 6 -1 11 8 -1 12 6 0 13 1 0 14 1 14 15 1 14 16 7 -1 17 6 0 18 1 -1 19 1 0 20 1 20 21 1 20 22 1.0 (C5,C7ax,C7eq)_Alanine-dipeptide 0 22 6 0 1 1 0 2 1 2 3 1 2 4 6 -1 5 8 -1 6 7 -1 7 6 -1 8 1 -1 9 1 -1 10 6 -1 11 8 -1 12 6 0 13 1 0 14 1 14 15 1 14 16 7 -1 17 6 0 18 1 -1 19 1 0 20 1 20 21 1 20 22 1.0 (C5,C7ax,C7eq)_Alanine-dipeptide 0 22 6 0 1 1 0 2 1 2 3 1 2 4 6 -1 5 8 -1 6 7 -1 7 6 -1 8 1 -1 9 1 -1 10 6 -1 11 8 -1 12 6 0 13 1 0 14 1 14 15 1 14 16 7 -1 17 6 0 18 1 -1 19 1 0 20 1 20 21 1 20 22 1.0 (C5,C7ax,C7eq)_Alanine-dipeptide 0 22 6 0 1 1 0 2 1 2 3 1 2 4 6 -1 5 8 -1 6 7 -1 7 6 -1 8 1 -1 9 1 -1 10 6 -1 11 8 -1 12 6 0 13 1 0 14 1 14 15 1 14 16 7 -1 17 6 0 18 1 -1 19 1 0 20 1 20 21 1 20 22 1.0 (C5,C7ax,C7eq)_Alanine-dipeptide 0 22 6 0 1 1 0 2 1 2 3 1 2 4 6 -1 5 8 -1 6 7 -1 7 6 -1 8 1 -1 9 1 -1 10 6 -1 11 8 -1 12 6 0 13 1 0 14 1 14 15 1 14 16 7 -1 17 6 0 18 1 -1 19 1 0 20 1 20 21 1 20 22 1.0 (C5,C7ax,C7eq)_Alanine-dipeptide 0 22 6 0 1 1 0 2 1 2 3 1 2 4 6 -1 5 8 -1 6 7 -1 7 6 -1 8 1 -1 9 1 -1 10 6 -1 11 8 -1 12 6 0 13 1 0 14 1 14 15 1 14 16 7 -1 17 6 0 18 1 -1 19 1 0 20 1 20 21 1 20 22 Inter-'molecular' charge equivalencing (i.e. for orientations, conformations or different molecules) 30 1 1 2 1 3 1 4 1 5 1 6 1 7 1 8 1 9 1 10 1 11 1 12 1 13 1 14 1 15 1 16 1 17 1 18 1 19 1 20 1 21 1 22 1 23 1 24 1 25 1 26 1 27 1 28 1 29 1 30 1 30 1 2 2 2 3 2 4 2 5 2 6 2 7 2 8 2 9 2 10 2 11 2 12 2 13 2 14 2 15 2 16 2 17 2 18 2 19 2 20 2 21 2 22 2 23 2 24 2 25 2 26 2 27 2 28 2 29 2 30 2 30 1 13 2 13 3 13 4 13 5 13 6 13 7 13 8 13 9 13 10 13 11 13 12 13 13 13 14 13 15 13 16 13 17 13 18 13 19 13 20 13 21 13 22 13 23 13 24 13 25 13 26 13 27 13 28 13 29 13 30 13 30 1 14 2 14 3 14 4 14 5 14 6 14 7 14 8 14 9 14 10 14 11 14 12 14 13 14 14 14 15 14 16 14 17 14 18 14 19 14 20 14 21 14 22 14 23 14 24 14 25 14 26 14 27 14 28 14 29 14 30 14 30 1 18 2 18 3 18 4 18 5 18 6 18 7 18 8 18 9 18 10 18 11 18 12 18 13 18 14 18 15 18 16 18 17 18 18 18 19 18 20 18 21 18 22 18 23 18 24 18 25 18 26 18 27 18 28 18 29 18 30 18 30 1 20 2 20 3 20 4 20 5 20 6 20 7 20 8 20 9 20 10 20 11 20 12 20 13 20 14 20 15 20 16 20 17 20 18 20 19 20 20 20 21 20 22 20 23 20 24 20 25 20 26 20 27 20 28 20 29 20 30 20