USER MOD reduce.3.24.130724 H: found=0, std=0, add=54, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 55 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 GLN : amide:sc= -0.0634 X(o=-0.063,f=-0.49) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 50 N LEU A 4 4.380 -10.117 -12.421 1.00 0.00 N ATOM 51 CA LEU A 4 2.970 -10.003 -12.703 1.00 0.00 C ATOM 52 C LEU A 4 2.120 -10.826 -11.713 1.00 0.00 C ATOM 53 O LEU A 4 2.314 -12.025 -11.513 1.00 0.00 O ATOM 54 CB LEU A 4 2.714 -10.429 -14.187 1.00 0.00 C ATOM 55 CG LEU A 4 1.576 -9.687 -14.934 1.00 0.00 C ATOM 56 CD1 LEU A 4 0.457 -9.180 -14.044 1.00 0.00 C ATOM 57 CD2 LEU A 4 2.052 -8.509 -15.781 1.00 0.00 C ATOM 0 HA LEU A 4 2.662 -8.966 -12.573 1.00 0.00 H new ATOM 0 HB2 LEU A 4 3.638 -10.287 -14.747 1.00 0.00 H new ATOM 0 HB3 LEU A 4 2.493 -11.496 -14.202 1.00 0.00 H new ATOM 0 HG LEU A 4 1.189 -10.475 -15.580 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -0.292 -8.675 -14.654 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -0.004 -10.020 -13.525 1.00 0.00 H new ATOM 0 HD13 LEU A 4 0.862 -8.480 -13.313 1.00 0.00 H new ATOM 0 HD21 LEU A 4 1.196 -8.044 -16.271 1.00 0.00 H new ATOM 0 HD22 LEU A 4 2.546 -7.778 -15.142 1.00 0.00 H new ATOM 0 HD23 LEU A 4 2.753 -8.864 -16.536 1.00 0.00 H new ATOM 69 N GLN A 5 1.138 -10.147 -11.063 1.00 0.00 N ATOM 70 CA GLN A 5 0.201 -10.659 -10.089 1.00 0.00 C ATOM 71 C GLN A 5 -1.167 -11.054 -10.664 1.00 0.00 C ATOM 72 O GLN A 5 -1.489 -12.236 -10.742 1.00 0.00 O ATOM 73 CB GLN A 5 0.015 -9.608 -8.934 1.00 0.00 C ATOM 74 CG GLN A 5 0.404 -8.126 -9.239 1.00 0.00 C ATOM 75 CD GLN A 5 1.844 -7.824 -8.829 1.00 0.00 C ATOM 76 OE1 GLN A 5 2.266 -8.183 -7.736 1.00 0.00 O ATOM 77 NE2 GLN A 5 2.609 -7.127 -9.695 1.00 0.00 N ATOM 0 H GLN A 5 0.989 -9.153 -11.236 1.00 0.00 H new ATOM 0 HA GLN A 5 0.637 -11.583 -9.710 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.031 -9.625 -8.629 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.602 -9.941 -8.078 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.280 -7.929 -10.304 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.273 -7.456 -8.710 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.228 -6.843 -10.597 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.568 -6.884 -9.447 1.00 0.00 H new ATOM 86 N ASP A 6 -2.005 -10.060 -11.062 1.00 0.00 N ATOM 87 CA ASP A 6 -3.348 -10.236 -11.615 1.00 0.00 C ATOM 88 C ASP A 6 -3.535 -9.492 -12.956 1.00 0.00 C ATOM 89 O ASP A 6 -2.636 -9.510 -13.791 1.00 0.00 O ATOM 90 CB ASP A 6 -4.293 -9.719 -10.480 1.00 0.00 C ATOM 91 CG ASP A 6 -5.657 -10.351 -10.524 1.00 0.00 C ATOM 92 OD1 ASP A 6 -6.458 -9.786 -11.310 1.00 0.00 O ATOM 93 OD2 ASP A 6 -5.903 -11.352 -9.805 1.00 0.00 O ATOM 0 H ASP A 6 -1.739 -9.077 -10.998 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.563 -11.272 -11.877 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -3.835 -9.921 -9.512 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.396 -8.637 -10.564 1.00 0.00 H new ATOM 98 N ASP A 7 -4.716 -8.831 -13.194 1.00 0.00 N ATOM 99 CA ASP A 7 -5.187 -8.047 -14.367 1.00 0.00 C ATOM 100 C ASP A 7 -4.264 -6.883 -14.837 1.00 0.00 C ATOM 101 O ASP A 7 -4.563 -5.694 -14.716 1.00 0.00 O ATOM 102 CB ASP A 7 -6.633 -7.518 -14.039 1.00 0.00 C ATOM 103 CG ASP A 7 -7.543 -7.455 -15.261 1.00 0.00 C ATOM 104 OD1 ASP A 7 -7.877 -8.549 -15.781 1.00 0.00 O ATOM 105 OD2 ASP A 7 -7.926 -6.331 -15.680 1.00 0.00 O ATOM 0 H ASP A 7 -5.440 -8.843 -12.476 1.00 0.00 H new ATOM 0 HA ASP A 7 -5.175 -8.728 -15.218 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -7.088 -8.165 -13.289 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -6.558 -6.524 -13.599 1.00 0.00 H new ATOM 110 N TYR A 8 -3.085 -7.257 -15.382 1.00 0.00 N ATOM 111 CA TYR A 8 -2.027 -6.414 -15.889 1.00 0.00 C ATOM 112 C TYR A 8 -1.224 -7.268 -16.860 1.00 0.00 C ATOM 113 O TYR A 8 -1.251 -8.496 -16.804 1.00 0.00 O ATOM 114 CB TYR A 8 -1.352 -5.723 -14.648 1.00 0.00 C ATOM 115 CG TYR A 8 0.056 -5.267 -14.822 1.00 0.00 C ATOM 116 CD1 TYR A 8 0.430 -4.336 -15.754 1.00 0.00 C ATOM 117 CD2 TYR A 8 1.021 -5.826 -14.038 1.00 0.00 C ATOM 118 CE1 TYR A 8 1.748 -4.002 -15.875 1.00 0.00 C ATOM 119 CE2 TYR A 8 2.328 -5.502 -14.152 1.00 0.00 C ATOM 120 CZ TYR A 8 2.713 -4.575 -15.078 1.00 0.00 C ATOM 121 OH TYR A 8 4.070 -4.234 -15.198 1.00 0.00 O ATOM 0 H TYR A 8 -2.849 -8.245 -15.477 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.301 -5.555 -16.501 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.957 -4.861 -14.367 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.383 -6.420 -13.811 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -0.311 -3.870 -16.387 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.730 -6.556 -13.297 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.041 -3.271 -16.614 1.00 0.00 H new ATOM 0 HE2 TYR A 8 3.063 -5.973 -13.515 1.00 0.00 H new ATOM 0 HH TYR A 8 4.595 -4.745 -14.547 1.00 0.00 H new ATOM 131 N GLU A 9 -0.482 -6.600 -17.778 1.00 0.00 N ATOM 132 CA GLU A 9 0.372 -7.183 -18.801 1.00 0.00 C ATOM 133 C GLU A 9 1.622 -6.354 -18.759 1.00 0.00 C ATOM 134 O GLU A 9 2.084 -6.069 -17.672 1.00 0.00 O ATOM 135 CB GLU A 9 -0.243 -7.235 -20.235 1.00 0.00 C ATOM 136 CG GLU A 9 -1.458 -8.180 -20.393 1.00 0.00 C ATOM 137 CD GLU A 9 -2.047 -8.090 -21.797 1.00 0.00 C ATOM 138 OE1 GLU A 9 -2.217 -6.944 -22.293 1.00 0.00 O ATOM 139 OE2 GLU A 9 -2.319 -9.165 -22.397 1.00 0.00 O ATOM 0 H GLU A 9 -0.475 -5.581 -17.812 1.00 0.00 H new ATOM 0 HA GLU A 9 0.542 -8.238 -18.586 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.546 -6.228 -20.520 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.533 -7.545 -20.935 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.153 -9.206 -20.189 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -2.221 -7.922 -19.658 1.00 0.00 H new ATOM 146 N ASP A 10 2.259 -5.913 -19.865 1.00 0.00 N ATOM 147 CA ASP A 10 3.477 -5.110 -19.740 1.00 0.00 C ATOM 148 C ASP A 10 3.333 -3.894 -20.647 1.00 0.00 C ATOM 149 O ASP A 10 4.045 -3.687 -21.628 1.00 0.00 O ATOM 150 CB ASP A 10 4.787 -5.914 -20.044 1.00 0.00 C ATOM 151 CG ASP A 10 4.753 -7.278 -19.374 1.00 0.00 C ATOM 152 OD1 ASP A 10 5.155 -7.368 -18.183 1.00 0.00 O ATOM 153 OD2 ASP A 10 4.305 -8.240 -20.055 1.00 0.00 O ATOM 0 H ASP A 10 1.957 -6.096 -20.822 1.00 0.00 H new ATOM 0 HA ASP A 10 3.584 -4.797 -18.701 1.00 0.00 H new ATOM 0 HB2 ASP A 10 4.902 -6.036 -21.121 1.00 0.00 H new ATOM 0 HB3 ASP A 10 5.653 -5.353 -19.692 1.00 0.00 H new ATOM 158 N MET A 11 2.344 -3.041 -20.297 1.00 0.00 N ATOM 159 CA MET A 11 1.974 -1.803 -20.978 1.00 0.00 C ATOM 160 C MET A 11 2.353 -0.569 -20.170 1.00 0.00 C ATOM 161 O MET A 11 2.295 0.555 -20.659 1.00 0.00 O ATOM 162 CB MET A 11 0.442 -1.790 -21.289 1.00 0.00 C ATOM 163 CG MET A 11 -0.462 -2.448 -20.213 1.00 0.00 C ATOM 164 SD MET A 11 -1.980 -1.533 -19.826 1.00 0.00 S ATOM 165 CE MET A 11 -2.561 -2.800 -18.661 1.00 0.00 C ATOM 0 H MET A 11 1.755 -3.219 -19.483 1.00 0.00 H new ATOM 0 HA MET A 11 2.534 -1.769 -21.913 1.00 0.00 H new ATOM 0 HB2 MET A 11 0.125 -0.756 -21.423 1.00 0.00 H new ATOM 0 HB3 MET A 11 0.277 -2.299 -22.238 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.734 -3.448 -20.550 1.00 0.00 H new ATOM 0 HG3 MET A 11 0.117 -2.567 -19.297 1.00 0.00 H new ATOM 0 HE1 MET A 11 -3.521 -2.497 -18.243 1.00 0.00 H new ATOM 0 HE2 MET A 11 -2.676 -3.749 -19.184 1.00 0.00 H new ATOM 0 HE3 MET A 11 -1.835 -2.915 -17.856 1.00 0.00 H new