USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 107 hydrogens (2 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 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -149:sc= -0.0815 (180deg=-1.05!) USER MOD Single : A 5 GLN : amide:sc= -0.651 X(o=-0.65,f=-0.57) USER MOD Single : A 8 TYR OH : rot 80:sc= 1.23 USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl 167:sc= 0 (180deg=-0.176) USER MOD Single : A 15 ASN : amide:sc= 0.686 K(o=0.69,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 9.548 -10.589 -18.702 1.00 0.00 N ATOM 2 CA MET A 1 9.945 -11.442 -17.514 1.00 0.00 C ATOM 3 C MET A 1 9.913 -10.673 -16.203 1.00 0.00 C ATOM 4 O MET A 1 10.849 -10.714 -15.410 1.00 0.00 O ATOM 5 CB MET A 1 11.366 -12.022 -17.819 1.00 0.00 C ATOM 6 CG MET A 1 12.419 -10.988 -18.305 1.00 0.00 C ATOM 7 SD MET A 1 14.110 -11.329 -17.735 1.00 0.00 S ATOM 8 CE MET A 1 14.619 -9.586 -17.651 1.00 0.00 C ATOM 0 H1 MET A 1 9.086 -11.185 -19.418 1.00 0.00 H new ATOM 0 H2 MET A 1 8.889 -9.846 -18.392 1.00 0.00 H new ATOM 0 H3 MET A 1 10.396 -10.150 -19.113 1.00 0.00 H new ATOM 0 HA MET A 1 9.223 -12.248 -17.380 1.00 0.00 H new ATOM 0 HB2 MET A 1 11.744 -12.504 -16.917 1.00 0.00 H new ATOM 0 HB3 MET A 1 11.267 -12.798 -18.578 1.00 0.00 H new ATOM 0 HG2 MET A 1 12.412 -10.963 -19.395 1.00 0.00 H new ATOM 0 HG3 MET A 1 12.124 -9.996 -17.962 1.00 0.00 H new ATOM 0 HE1 MET A 1 15.654 -9.525 -17.315 1.00 0.00 H new ATOM 0 HE2 MET A 1 14.531 -9.133 -18.639 1.00 0.00 H new ATOM 0 HE3 MET A 1 13.978 -9.053 -16.949 1.00 0.00 H new ATOM 20 N GLU A 2 8.805 -9.935 -15.977 1.00 0.00 N ATOM 21 CA GLU A 2 8.519 -9.100 -14.832 1.00 0.00 C ATOM 22 C GLU A 2 7.585 -9.782 -13.833 1.00 0.00 C ATOM 23 O GLU A 2 7.000 -10.836 -14.094 1.00 0.00 O ATOM 24 CB GLU A 2 7.913 -7.758 -15.387 1.00 0.00 C ATOM 25 CG GLU A 2 8.828 -6.885 -16.322 1.00 0.00 C ATOM 26 CD GLU A 2 9.423 -7.593 -17.551 1.00 0.00 C ATOM 27 OE1 GLU A 2 8.679 -8.233 -18.349 1.00 0.00 O ATOM 28 OE2 GLU A 2 10.672 -7.643 -17.688 1.00 0.00 O ATOM 0 H GLU A 2 8.041 -9.919 -16.652 1.00 0.00 H new ATOM 0 HA GLU A 2 9.432 -8.904 -14.270 1.00 0.00 H new ATOM 0 HB2 GLU A 2 7.003 -8.001 -15.936 1.00 0.00 H new ATOM 0 HB3 GLU A 2 7.617 -7.144 -14.536 1.00 0.00 H new ATOM 0 HG2 GLU A 2 8.246 -6.031 -16.668 1.00 0.00 H new ATOM 0 HG3 GLU A 2 9.649 -6.490 -15.724 1.00 0.00 H new ATOM 35 N GLU A 3 7.422 -9.172 -12.630 1.00 0.00 N ATOM 36 CA GLU A 3 6.604 -9.603 -11.510 1.00 0.00 C ATOM 37 C GLU A 3 5.117 -9.271 -11.661 1.00 0.00 C ATOM 38 O GLU A 3 4.590 -8.294 -11.133 1.00 0.00 O ATOM 39 CB GLU A 3 7.177 -9.060 -10.152 1.00 0.00 C ATOM 40 CG GLU A 3 8.578 -8.397 -10.184 1.00 0.00 C ATOM 41 CD GLU A 3 8.530 -7.001 -10.790 1.00 0.00 C ATOM 42 OE1 GLU A 3 8.324 -6.014 -10.040 1.00 0.00 O ATOM 43 OE2 GLU A 3 8.712 -6.938 -12.039 1.00 0.00 O ATOM 0 H GLU A 3 7.906 -8.299 -12.421 1.00 0.00 H new ATOM 0 HA GLU A 3 6.659 -10.692 -11.503 1.00 0.00 H new ATOM 0 HB2 GLU A 3 6.469 -8.333 -9.754 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.213 -9.889 -9.446 1.00 0.00 H new ATOM 0 HG2 GLU A 3 8.976 -8.340 -9.171 1.00 0.00 H new ATOM 0 HG3 GLU A 3 9.262 -9.020 -10.761 1.00 0.00 H new 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 H LEU A 4 4.797 -10.934 -12.867 1.00 0.00 H new 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 4.237 -3.389 -14.731 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 ATOM 175 N MET A 12 2.755 -0.785 -18.898 1.00 0.00 N ATOM 176 CA MET A 12 3.166 0.218 -17.943 1.00 0.00 C ATOM 177 C MET A 12 4.157 -0.540 -17.087 1.00 0.00 C ATOM 178 O MET A 12 3.811 -1.590 -16.562 1.00 0.00 O ATOM 179 CB MET A 12 1.964 0.787 -17.115 1.00 0.00 C ATOM 180 CG MET A 12 0.825 -0.213 -16.817 1.00 0.00 C ATOM 181 SD MET A 12 -0.401 0.411 -15.632 1.00 0.00 S ATOM 182 CE MET A 12 -0.096 -0.846 -14.357 1.00 0.00 C ATOM 0 H MET A 12 2.797 -1.726 -18.507 1.00 0.00 H new ATOM 0 HA MET A 12 3.591 1.108 -18.407 1.00 0.00 H new ATOM 0 HB2 MET A 12 2.346 1.167 -16.168 1.00 0.00 H new ATOM 0 HB3 MET A 12 1.545 1.637 -17.654 1.00 0.00 H new ATOM 0 HG2 MET A 12 0.321 -0.464 -17.750 1.00 0.00 H new ATOM 0 HG3 MET A 12 1.256 -1.136 -16.429 1.00 0.00 H new ATOM 0 HE1 MET A 12 -0.572 -0.542 -13.425 1.00 0.00 H new ATOM 0 HE2 MET A 12 -0.510 -1.801 -14.681 1.00 0.00 H new ATOM 0 HE3 MET A 12 0.977 -0.951 -14.199 1.00 0.00 H new ATOM 192 N GLU A 13 5.405 -0.042 -16.937 1.00 0.00 N ATOM 193 CA GLU A 13 6.473 -0.648 -16.161 1.00 0.00 C ATOM 194 C GLU A 13 6.778 0.190 -14.931 1.00 0.00 C ATOM 195 O GLU A 13 6.751 1.418 -14.977 1.00 0.00 O ATOM 196 CB GLU A 13 7.762 -0.747 -17.042 1.00 0.00 C ATOM 197 CG GLU A 13 8.130 0.556 -17.818 1.00 0.00 C ATOM 198 CD GLU A 13 9.469 0.446 -18.540 1.00 0.00 C ATOM 199 OE1 GLU A 13 10.516 0.383 -17.839 1.00 0.00 O ATOM 200 OE2 GLU A 13 9.467 0.479 -19.800 1.00 0.00 O ATOM 0 H GLU A 13 5.692 0.831 -17.379 1.00 0.00 H new ATOM 0 HA GLU A 13 6.155 -1.642 -15.845 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.601 -1.021 -16.403 1.00 0.00 H new ATOM 0 HB3 GLU A 13 7.632 -1.556 -17.761 1.00 0.00 H new ATOM 0 HG2 GLU A 13 7.347 0.777 -18.543 1.00 0.00 H new ATOM 0 HG3 GLU A 13 8.164 1.393 -17.121 1.00 0.00 H new ATOM 207 N GLU A 14 7.088 -0.446 -13.769 1.00 0.00 N ATOM 208 CA GLU A 14 7.408 0.193 -12.493 1.00 0.00 C ATOM 209 C GLU A 14 8.918 0.505 -12.391 1.00 0.00 C ATOM 210 O GLU A 14 9.644 0.031 -11.518 1.00 0.00 O ATOM 211 CB GLU A 14 6.867 -0.683 -11.306 1.00 0.00 C ATOM 212 CG GLU A 14 6.292 -2.091 -11.663 1.00 0.00 C ATOM 213 CD GLU A 14 4.888 -2.050 -12.285 1.00 0.00 C ATOM 214 OE1 GLU A 14 4.039 -1.206 -11.898 1.00 0.00 O ATOM 215 OE2 GLU A 14 4.660 -2.885 -13.201 1.00 0.00 O ATOM 0 H GLU A 14 7.119 -1.464 -13.709 1.00 0.00 H new ATOM 0 HA GLU A 14 6.904 1.158 -12.431 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.678 -0.821 -10.591 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.086 -0.118 -10.798 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.972 -2.585 -12.357 1.00 0.00 H new ATOM 0 HG3 GLU A 14 6.261 -2.700 -10.759 1.00 0.00 H new ATOM 222 N ASN A 15 9.402 1.342 -13.340 1.00 0.00 N ATOM 223 CA ASN A 15 10.772 1.788 -13.484 1.00 0.00 C ATOM 224 C ASN A 15 10.775 3.338 -13.715 1.00 0.00 C ATOM 225 O ASN A 15 9.768 3.980 -13.987 1.00 0.00 O ATOM 226 CB ASN A 15 11.332 0.958 -14.684 1.00 0.00 C ATOM 227 CG ASN A 15 12.616 1.431 -15.347 1.00 0.00 C ATOM 228 OD1 ASN A 15 13.505 2.044 -14.766 1.00 0.00 O ATOM 229 ND2 ASN A 15 12.731 1.128 -16.652 1.00 0.00 N ATOM 0 H ASN A 15 8.795 1.736 -14.059 1.00 0.00 H new ATOM 0 HA ASN A 15 11.401 1.627 -12.608 1.00 0.00 H new ATOM 0 HB2 ASN A 15 11.493 -0.063 -14.337 1.00 0.00 H new ATOM 0 HB3 ASN A 15 10.558 0.916 -15.450 1.00 0.00 H new ATOM 0 HD21 ASN A 15 13.564 1.408 -17.169 1.00 0.00 H new ATOM 0 HD22 ASN A 15 11.985 0.618 -17.125 1.00 0.00 H new HETATM 236 N NH2 A 16 11.950 3.995 -13.601 1.00 0.00 N TER 239 NH2 A 16