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= -0.467 X(o=-0.47,f=-0.12) USER MOD Single : A 8 TYR OH : rot 180:sc= -0.281 USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 50 N LEU A 4 1.833 -10.364 -14.128 1.00 0.00 N ATOM 51 CA LEU A 4 1.877 -9.649 -12.844 1.00 0.00 C ATOM 52 C LEU A 4 1.204 -10.451 -11.701 1.00 0.00 C ATOM 53 O LEU A 4 1.076 -11.669 -11.762 1.00 0.00 O ATOM 54 CB LEU A 4 1.260 -8.212 -12.922 1.00 0.00 C ATOM 55 CG LEU A 4 2.150 -7.041 -12.463 1.00 0.00 C ATOM 56 CD1 LEU A 4 3.527 -7.054 -13.125 1.00 0.00 C ATOM 57 CD2 LEU A 4 1.472 -5.711 -12.797 1.00 0.00 C ATOM 0 HA LEU A 4 2.937 -9.543 -12.615 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.963 -8.027 -13.954 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.350 -8.201 -12.322 1.00 0.00 H new ATOM 0 HG LEU A 4 2.285 -7.155 -11.388 1.00 0.00 H new ATOM 0 HD11 LEU A 4 4.112 -6.207 -12.765 1.00 0.00 H new ATOM 0 HD12 LEU A 4 4.042 -7.982 -12.876 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.411 -6.982 -14.206 1.00 0.00 H new ATOM 0 HD21 LEU A 4 2.106 -4.887 -12.470 1.00 0.00 H new ATOM 0 HD22 LEU A 4 1.315 -5.643 -13.873 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.511 -5.654 -12.286 1.00 0.00 H new ATOM 69 N GLN A 5 0.739 -9.802 -10.601 1.00 0.00 N ATOM 70 CA GLN A 5 0.090 -10.453 -9.464 1.00 0.00 C ATOM 71 C GLN A 5 -1.370 -10.912 -9.653 1.00 0.00 C ATOM 72 O GLN A 5 -1.764 -11.932 -9.089 1.00 0.00 O ATOM 73 CB GLN A 5 0.204 -9.560 -8.172 1.00 0.00 C ATOM 74 CG GLN A 5 1.098 -8.283 -8.231 1.00 0.00 C ATOM 75 CD GLN A 5 0.382 -7.023 -8.719 1.00 0.00 C ATOM 76 OE1 GLN A 5 0.884 -5.924 -8.517 1.00 0.00 O ATOM 77 NE2 GLN A 5 -0.777 -7.138 -9.399 1.00 0.00 N ATOM 0 H GLN A 5 0.813 -8.791 -10.491 1.00 0.00 H new ATOM 0 HA GLN A 5 0.650 -11.382 -9.360 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -0.803 -9.248 -7.894 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.577 -10.190 -7.365 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.502 -8.093 -7.237 1.00 0.00 H new ATOM 0 HG3 GLN A 5 1.946 -8.480 -8.887 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.184 -8.059 -9.560 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.246 -6.304 -9.752 1.00 0.00 H new ATOM 86 N ASP A 6 -2.183 -10.163 -10.443 1.00 0.00 N ATOM 87 CA ASP A 6 -3.589 -10.475 -10.708 1.00 0.00 C ATOM 88 C ASP A 6 -3.904 -10.310 -12.193 1.00 0.00 C ATOM 89 O ASP A 6 -4.333 -11.244 -12.866 1.00 0.00 O ATOM 90 CB ASP A 6 -4.534 -9.538 -9.878 1.00 0.00 C ATOM 91 CG ASP A 6 -4.412 -9.804 -8.388 1.00 0.00 C ATOM 92 OD1 ASP A 6 -5.149 -10.694 -7.880 1.00 0.00 O ATOM 93 OD2 ASP A 6 -3.592 -9.094 -7.737 1.00 0.00 O ATOM 0 H ASP A 6 -1.864 -9.317 -10.914 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.760 -11.510 -10.412 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.288 -8.496 -10.084 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -5.567 -9.690 -10.193 1.00 0.00 H new ATOM 98 N ASP A 7 -3.683 -9.081 -12.722 1.00 0.00 N ATOM 99 CA ASP A 7 -3.897 -8.657 -14.100 1.00 0.00 C ATOM 100 C ASP A 7 -2.555 -8.086 -14.537 1.00 0.00 C ATOM 101 O ASP A 7 -1.738 -7.759 -13.675 1.00 0.00 O ATOM 102 CB ASP A 7 -5.016 -7.565 -14.148 1.00 0.00 C ATOM 103 CG ASP A 7 -6.261 -8.138 -14.779 1.00 0.00 C ATOM 104 OD1 ASP A 7 -6.177 -8.479 -15.988 1.00 0.00 O ATOM 105 OD2 ASP A 7 -7.310 -8.218 -14.091 1.00 0.00 O ATOM 0 H ASP A 7 -3.326 -8.319 -12.146 1.00 0.00 H new ATOM 0 HA ASP A 7 -4.222 -9.469 -14.751 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -5.237 -7.213 -13.140 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -4.671 -6.703 -14.719 1.00 0.00 H new ATOM 110 N TYR A 8 -2.274 -7.942 -15.864 1.00 0.00 N ATOM 111 CA TYR A 8 -0.998 -7.402 -16.312 1.00 0.00 C ATOM 112 C TYR A 8 -1.152 -6.603 -17.614 1.00 0.00 C ATOM 113 O TYR A 8 -2.230 -6.539 -18.198 1.00 0.00 O ATOM 114 CB TYR A 8 0.102 -8.542 -16.408 1.00 0.00 C ATOM 115 CG TYR A 8 1.485 -7.996 -16.644 1.00 0.00 C ATOM 116 CD1 TYR A 8 1.869 -6.792 -16.089 1.00 0.00 C ATOM 117 CD2 TYR A 8 2.374 -8.629 -17.462 1.00 0.00 C ATOM 118 CE1 TYR A 8 3.051 -6.197 -16.305 1.00 0.00 C ATOM 119 CE2 TYR A 8 3.578 -8.038 -17.689 1.00 0.00 C ATOM 120 CZ TYR A 8 3.933 -6.834 -17.125 1.00 0.00 C ATOM 121 OH TYR A 8 5.175 -6.243 -17.375 1.00 0.00 O ATOM 0 H TYR A 8 -2.916 -8.194 -16.616 1.00 0.00 H new ATOM 0 HA TYR A 8 -0.645 -6.693 -15.563 1.00 0.00 H new ATOM 0 HB2 TYR A 8 0.098 -9.124 -15.486 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -0.158 -9.225 -17.217 1.00 0.00 H new ATOM 0 HD1 TYR A 8 1.168 -6.294 -15.435 1.00 0.00 H new ATOM 0 HD2 TYR A 8 2.128 -9.576 -17.918 1.00 0.00 H new ATOM 0 HE1 TYR A 8 3.294 -5.250 -15.847 1.00 0.00 H new ATOM 0 HE2 TYR A 8 4.284 -8.534 -18.338 1.00 0.00 H new ATOM 0 HH TYR A 8 5.695 -6.816 -17.977 1.00 0.00 H new ATOM 131 N GLU A 9 -0.010 -5.997 -18.053 1.00 0.00 N ATOM 132 CA GLU A 9 0.310 -5.178 -19.195 1.00 0.00 C ATOM 133 C GLU A 9 1.328 -5.907 -20.020 1.00 0.00 C ATOM 134 O GLU A 9 1.883 -6.904 -19.591 1.00 0.00 O ATOM 135 CB GLU A 9 0.804 -3.747 -18.818 1.00 0.00 C ATOM 136 CG GLU A 9 -0.349 -2.712 -18.819 1.00 0.00 C ATOM 137 CD GLU A 9 -0.441 -1.897 -17.531 1.00 0.00 C ATOM 138 OE1 GLU A 9 0.102 -2.332 -16.476 1.00 0.00 O ATOM 139 OE2 GLU A 9 -1.080 -0.814 -17.594 1.00 0.00 O ATOM 0 H GLU A 9 0.833 -6.114 -17.491 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.604 -5.016 -19.767 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.267 -3.772 -17.831 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.573 -3.432 -19.523 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.215 -2.032 -19.660 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.293 -3.233 -18.978 1.00 0.00 H new ATOM 146 N ASP A 10 1.639 -5.479 -21.255 1.00 0.00 N ATOM 147 CA ASP A 10 2.609 -6.154 -22.098 1.00 0.00 C ATOM 148 C ASP A 10 4.012 -5.516 -22.088 1.00 0.00 C ATOM 149 O ASP A 10 4.397 -4.731 -22.956 1.00 0.00 O ATOM 150 CB ASP A 10 2.025 -6.265 -23.563 1.00 0.00 C ATOM 151 CG ASP A 10 0.750 -5.430 -23.794 1.00 0.00 C ATOM 152 OD1 ASP A 10 0.707 -4.224 -23.414 1.00 0.00 O ATOM 153 OD2 ASP A 10 -0.212 -6.024 -24.351 1.00 0.00 O ATOM 0 H ASP A 10 1.219 -4.655 -21.686 1.00 0.00 H new ATOM 0 HA ASP A 10 2.766 -7.149 -21.681 1.00 0.00 H new ATOM 0 HB2 ASP A 10 2.789 -5.947 -24.273 1.00 0.00 H new ATOM 0 HB3 ASP A 10 1.806 -7.311 -23.778 1.00 0.00 H new ATOM 158 N MET A 11 4.836 -5.866 -21.062 1.00 0.00 N ATOM 159 CA MET A 11 6.203 -5.359 -20.902 1.00 0.00 C ATOM 160 C MET A 11 7.142 -6.543 -20.766 1.00 0.00 C ATOM 161 O MET A 11 8.066 -6.699 -21.559 1.00 0.00 O ATOM 162 CB MET A 11 6.361 -4.299 -19.783 1.00 0.00 C ATOM 163 CG MET A 11 7.589 -3.380 -19.963 1.00 0.00 C ATOM 164 SD MET A 11 8.918 -3.670 -18.748 1.00 0.00 S ATOM 165 CE MET A 11 9.786 -2.114 -19.099 1.00 0.00 C ATOM 0 H MET A 11 4.556 -6.513 -20.325 1.00 0.00 H new ATOM 0 HA MET A 11 6.472 -4.797 -21.796 1.00 0.00 H new ATOM 0 HB2 MET A 11 5.461 -3.685 -19.748 1.00 0.00 H new ATOM 0 HB3 MET A 11 6.437 -4.808 -18.822 1.00 0.00 H new ATOM 0 HG2 MET A 11 7.991 -3.521 -20.966 1.00 0.00 H new ATOM 0 HG3 MET A 11 7.266 -2.341 -19.892 1.00 0.00 H new ATOM 0 HE1 MET A 11 10.670 -2.040 -18.466 1.00 0.00 H new ATOM 0 HE2 MET A 11 10.087 -2.094 -20.146 1.00 0.00 H new ATOM 0 HE3 MET A 11 9.123 -1.273 -18.896 1.00 0.00 H new