----------------------------------------------- Restrained ESP Fit 2.3 Amber 4.1 ----------------------------------------------- RESP calculation ----------------------------------------------- inopt = 0 ioutopt = 0 nmol = 1 iqopt = 2 ihfree = 1 irstrnt = 1 iunits = 0 qwt = 0.00050000 wtmol(1) = 1.000000 subtitle: 1H-dzG nucleotide ich = -1 iuniq = 35 1 7 0 2 6 0 3 6 0 4 6 0 5 7 0 6 6 0 7 6 0 8 6 0 9 8 0 10 7 0 11 7 0 12 1 0 13 1 0 14 1 0 15 8 0 16 6 0 17 6 0 18 6 0 19 6 0 20 1 0 21 1 0 22 1 0 23 1 0 24 1 0 25 6 0 26 8 0 27 1 0 28 1 0 29 1 0 30 8 0 31 1 0 32 1 0 33 15 0 34 8 0 35 8 0 new q0 values to be read 35 ---------------------------------------------------------------------------- ATOM COORDINATES CHARGE X Y Z ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- Charge on the molecule(ich) = -1 Total number of atoms (iuniq) = 35 Weight factor on initial charge restraints(qwt)= 0.50000D-03 there are 1 charge constraints: 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 31 1 32 1 33 1 34 1 35 1 Reading esp"s for molecule 1 total number of atoms = 35 total number of esp points = 72601 center X Y Z 1 -0.3017880E+01 -0.3603715E+01 0.2709306E-01 2 -0.5355285E+01 -0.3596869E+01 -0.7625760E+00 3 -0.6377056E+01 0.8307253E+00 0.4143573E+00 4 -0.3824723E+01 0.7780396E+00 0.1341897E+01 5 -0.2486781E+01 0.2690768E+01 0.2398889E+01 6 0.1595121E-01 0.1949880E+01 0.2610396E+01 7 0.1949238E+00 -0.5992013E+00 0.1877347E+01 8 -0.2221920E+01 -0.1320026E+01 0.1013326E+01 9 -0.7895636E+01 0.2590939E+01 0.4551906E+00 10 -0.6360809E+01 -0.5700036E+01 -0.1967048E+01 11 -0.6975377E+01 -0.1549745E+01 -0.6110140E+00 12 -0.8133385E+01 -0.6179695E+01 -0.1409019E+01 13 -0.5154036E+01 -0.7186390E+01 -0.1835066E+01 14 -0.8677601E+01 -0.1633031E+01 -0.1502097E+01 15 0.4684023E+01 -0.4205065E+00 0.2178365E+01 16 0.6001660E+01 -0.5803928E+00 -0.1654156E+00 17 0.5776256E+01 -0.3348494E+01 -0.9176812E+00 18 0.3040581E+01 -0.3933182E+01 -0.1636960E+00 19 0.2562291E+01 -0.2134824E+01 0.2084276E+01 20 0.6116534E+01 -0.3652158E+01 -0.2948585E+01 21 0.1334697E+01 0.3015300E+01 0.3756519E+01 22 0.1721147E+01 -0.3558356E+01 -0.1708380E+01 23 0.2803250E+01 -0.5916594E+01 0.3701962E+00 24 0.2586840E+01 -0.3172585E+01 0.3879037E+01 25 0.4827227E+01 0.1093335E+01 -0.2206145E+01 26 0.4143906E+01 0.3504969E+01 -0.1115485E+01 27 0.3152875E+01 0.2274120E+00 -0.3048879E+01 28 0.6199511E+01 0.1470165E+01 -0.3707647E+01 29 -0.3098033E+01 0.4511290E+01 0.2503577E+01 30 0.7567348E+01 -0.4691209E+01 0.5751790E+00 31 0.7332462E+01 -0.6483097E+01 0.2365356E+00 32 0.7955092E+01 -0.2959884E-01 0.2209680E+00 33 0.1217385E+01 0.4340963E+01 -0.1186027E+01 34 -0.3561064E+00 0.2949309E+01 -0.3050718E+01 35 0.8122608E+00 0.6788755E+01 0.1188791E+00 Initial ssvpot = 8.333 Number of unique UNfrozen centers= 35 Non-linear optimization requested. qchnge = 0.3242939237 qchnge = 0.1386114010E-02 qchnge = 0.2170470467E-04 qchnge = 0.5770264685E-06 Convergence in 3 iterations 1H-dzG nucleotide Point Charges Before & After Optimization no. At.no. q(init) q(opt) ivary d(rstr)/dq 1 7 0.000000 -0.371025 0 0.001301 2 6 0.000000 2.603112 0 0.000192 3 6 0.000000 3.008338 0 0.000166 4 6 0.000000 0.677079 0 0.000731 5 7 0.000000 -2.761028 0 0.000181 6 6 0.000000 1.514719 0 0.000329 7 6 0.000000 -0.145439 0 0.002833 8 6 0.000000 -1.593854 0 0.000313 9 8 0.000000 -1.633565 0 0.000306 10 7 0.000000 -0.900516 0 0.000552 11 7 0.000000 -2.638730 0 0.000189 12 1 0.000000 -0.271271 0 0.000000 13 1 0.000000 -0.101547 0 0.000000 14 1 0.000000 0.687095 0 0.000000 15 8 0.000000 -2.422699 0 0.000206 16 6 0.000000 3.637247 0 0.000137 17 6 0.000000 3.656203 0 0.000137 18 6 0.000000 1.416734 0 0.000352 19 6 0.000000 4.014635 0 0.000125 20 1 0.000000 -1.970378 0 0.000000 21 1 0.000000 -0.435477 0 0.000000 22 1 0.000000 -0.867624 0 0.000000 23 1 0.000000 -0.842980 0 0.000000 24 1 0.000000 -1.830620 0 0.000000 25 6 0.000000 3.780455 0 0.000132 26 8 0.000000 -1.283816 0 0.000388 27 1 0.000000 -1.261537 0 0.000000 28 1 0.000000 -1.807187 0 0.000000 29 1 0.000000 1.238754 0 0.000000 30 8 0.000000 -1.445998 0 0.000345 31 1 0.000000 -0.414672 0 0.000000 32 1 0.000000 -1.917498 0 0.000000 33 15 0.000000 1.006631 0 0.000494 34 8 0.000000 -0.477194 0 0.001026 35 8 0.000000 -0.846346 0 0.000587 Sum over the calculated charges: -1.000 Statistics of the fitting: The initial sum of squares (ssvpot) 8.333 The residual sum of squares (chipot) 577.526 The std err of estimate (sqrt(chipot/N)) 0.08919 ESP relative RMS (SQRT(chipot/ssvpot)) 8.32500 Center of Mass (Angst.): X = 0.00000 Y = 0.00000 Z = 0.00000 Dipole (Debye): X = -0.10266 Y = 0.76391 Z = 1.19719 Dipole Moment (Debye)= 1.42385 Quadrupole (Debye*Angst.): Qxx =-136.27096 QYY = -28.92989 QZZ = 165.20085 Qxy = 19.91238 QXZ = -22.07784 QYZ = -8.22678