USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 98 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 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -150:sc= 0.862 (180deg=0.45) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 54 N ILE A 4 -2.218 1.514 -5.334 1.00 0.00 N ATOM 55 CA ILE A 4 -3.639 1.717 -5.137 1.00 0.00 C ATOM 56 C ILE A 4 -4.045 2.736 -4.097 1.00 0.00 C ATOM 57 O ILE A 4 -5.189 3.167 -4.083 1.00 0.00 O ATOM 58 CB ILE A 4 -4.429 0.421 -4.909 1.00 0.00 C ATOM 59 CG1 ILE A 4 -4.103 -0.267 -3.560 1.00 0.00 C ATOM 60 CG2 ILE A 4 -4.197 -0.513 -6.118 1.00 0.00 C ATOM 61 CD1 ILE A 4 -5.015 -1.459 -3.244 1.00 0.00 C ATOM 0 HA ILE A 4 -3.911 2.145 -6.102 1.00 0.00 H new ATOM 0 HB ILE A 4 -5.488 0.668 -4.836 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -3.067 -0.606 -3.575 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -4.186 0.466 -2.758 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -4.751 -1.440 -5.973 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -4.542 -0.022 -7.028 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -3.134 -0.736 -6.207 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -4.729 -1.892 -2.285 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -6.051 -1.122 -3.196 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -4.914 -2.212 -4.026 1.00 0.00 H new ATOM 73 N LEU A 5 -3.157 3.152 -3.176 1.00 0.00 N ATOM 74 CA LEU A 5 -3.474 4.117 -2.138 1.00 0.00 C ATOM 75 C LEU A 5 -3.935 5.468 -2.676 1.00 0.00 C ATOM 76 O LEU A 5 -4.897 6.057 -2.184 1.00 0.00 O ATOM 77 CB LEU A 5 -2.276 4.269 -1.174 1.00 0.00 C ATOM 78 CG LEU A 5 -1.821 2.943 -0.518 1.00 0.00 C ATOM 79 CD1 LEU A 5 -0.592 3.183 0.368 1.00 0.00 C ATOM 80 CD2 LEU A 5 -2.929 2.262 0.302 1.00 0.00 C ATOM 0 H LEU A 5 -2.194 2.818 -3.141 1.00 0.00 H new ATOM 0 HA LEU A 5 -4.329 3.722 -1.589 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -1.436 4.699 -1.720 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.542 4.977 -0.390 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.568 2.266 -1.334 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.282 2.242 0.823 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.223 3.578 -0.239 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.842 3.900 1.150 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -2.546 1.338 0.735 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -3.254 2.930 1.100 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -3.775 2.035 -0.347 1.00 0.00 H new ATOM 92 N ALA A 6 -3.314 5.947 -3.772 1.00 0.00 N ATOM 93 CA ALA A 6 -3.783 7.100 -4.518 1.00 0.00 C ATOM 94 C ALA A 6 -5.175 6.894 -5.129 1.00 0.00 C ATOM 95 O ALA A 6 -6.053 7.753 -5.079 1.00 0.00 O ATOM 96 CB ALA A 6 -2.774 7.388 -5.647 1.00 0.00 C ATOM 0 H ALA A 6 -2.466 5.531 -4.157 1.00 0.00 H new ATOM 0 HA ALA A 6 -3.862 7.936 -3.823 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.108 8.252 -6.221 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.795 7.595 -5.216 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -2.705 6.521 -6.304 1.00 0.00 H new ATOM 102 N SER A 7 -5.425 5.701 -5.697 1.00 0.00 N ATOM 103 CA SER A 7 -6.721 5.290 -6.210 1.00 0.00 C ATOM 104 C SER A 7 -7.799 5.167 -5.149 1.00 0.00 C ATOM 105 O SER A 7 -8.953 5.517 -5.368 1.00 0.00 O ATOM 106 CB SER A 7 -6.669 3.911 -6.924 1.00 0.00 C ATOM 107 OG SER A 7 -5.568 3.836 -7.829 1.00 0.00 O ATOM 0 H SER A 7 -4.706 4.986 -5.809 1.00 0.00 H new ATOM 0 HA SER A 7 -6.973 6.092 -6.903 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.586 3.118 -6.181 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.600 3.745 -7.466 1.00 0.00 H new ATOM 0 HG SER A 7 -5.560 2.957 -8.262 1.00 0.00 H new ATOM 113 N LEU A 8 -7.457 4.650 -3.957 1.00 0.00 N ATOM 114 CA LEU A 8 -8.330 4.595 -2.801 1.00 0.00 C ATOM 115 C LEU A 8 -8.706 5.957 -2.269 1.00 0.00 C ATOM 116 O LEU A 8 -9.862 6.181 -1.909 1.00 0.00 O ATOM 117 CB LEU A 8 -7.741 3.723 -1.664 1.00 0.00 C ATOM 118 CG LEU A 8 -7.690 2.211 -1.982 1.00 0.00 C ATOM 119 CD1 LEU A 8 -6.904 1.466 -0.895 1.00 0.00 C ATOM 120 CD2 LEU A 8 -9.089 1.588 -2.117 1.00 0.00 C ATOM 0 H LEU A 8 -6.536 4.250 -3.779 1.00 0.00 H new ATOM 0 HA LEU A 8 -9.245 4.124 -3.161 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.732 4.070 -1.442 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -8.335 3.873 -0.762 1.00 0.00 H new ATOM 0 HG LEU A 8 -7.188 2.109 -2.944 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -6.876 0.402 -1.131 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -5.887 1.855 -0.850 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -7.390 1.611 0.070 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -8.994 0.525 -2.340 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -9.636 1.715 -1.183 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -9.631 2.081 -2.924 1.00 0.00 H new ATOM 132 N ALA A 9 -7.757 6.913 -2.272 1.00 0.00 N ATOM 133 CA ALA A 9 -8.016 8.308 -1.982 1.00 0.00 C ATOM 134 C ALA A 9 -9.041 8.913 -2.931 1.00 0.00 C ATOM 135 O ALA A 9 -9.920 9.660 -2.514 1.00 0.00 O ATOM 136 CB ALA A 9 -6.702 9.112 -2.020 1.00 0.00 C ATOM 0 H ALA A 9 -6.778 6.719 -2.481 1.00 0.00 H new ATOM 0 HA ALA A 9 -8.440 8.360 -0.979 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.910 10.159 -1.800 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.011 8.715 -1.276 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.254 9.031 -3.011 1.00 0.00 H new ATOM 142 N ALA A 10 -8.984 8.560 -4.229 1.00 0.00 N ATOM 143 CA ALA A 10 -10.039 8.880 -5.167 1.00 0.00 C ATOM 144 C ALA A 10 -11.371 8.169 -4.951 1.00 0.00 C ATOM 145 O ALA A 10 -12.442 8.767 -4.972 1.00 0.00 O ATOM 146 CB ALA A 10 -9.563 8.508 -6.587 1.00 0.00 C ATOM 0 H ALA A 10 -8.203 8.048 -4.640 1.00 0.00 H new ATOM 0 HA ALA A 10 -10.227 9.943 -5.017 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -10.347 8.743 -7.307 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.665 9.076 -6.830 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -9.340 7.442 -6.628 1.00 0.00 H new ATOM 152 N LYS A 11 -11.334 6.841 -4.761 1.00 0.00 N ATOM 153 CA LYS A 11 -12.517 6.010 -4.697 1.00 0.00 C ATOM 154 C LYS A 11 -13.332 6.162 -3.429 1.00 0.00 C ATOM 155 O LYS A 11 -14.563 6.189 -3.453 1.00 0.00 O ATOM 156 CB LYS A 11 -12.127 4.513 -4.897 1.00 0.00 C ATOM 157 CG LYS A 11 -13.308 3.518 -4.989 1.00 0.00 C ATOM 158 CD LYS A 11 -13.729 2.919 -3.632 1.00 0.00 C ATOM 159 CE LYS A 11 -15.163 2.379 -3.609 1.00 0.00 C ATOM 160 NZ LYS A 11 -15.619 2.255 -2.207 1.00 0.00 N ATOM 0 H LYS A 11 -10.464 6.320 -4.648 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.161 6.357 -5.505 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -11.534 4.430 -5.808 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -11.485 4.210 -4.070 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -14.165 4.026 -5.432 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -13.035 2.707 -5.664 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -13.043 2.112 -3.374 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -13.627 3.683 -2.861 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -15.824 3.048 -4.160 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -15.206 1.409 -4.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -16.303 1.475 -2.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -14.803 2.060 -1.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -16.072 3.143 -1.909 1.00 0.00 H new ATOM 174 N PHE A 12 -12.669 6.231 -2.261 1.00 0.00 N ATOM 175 CA PHE A 12 -13.363 6.405 -0.999 1.00 0.00 C ATOM 176 C PHE A 12 -13.433 7.863 -0.647 1.00 0.00 C ATOM 177 O PHE A 12 -14.184 8.286 0.230 1.00 0.00 O ATOM 178 CB PHE A 12 -12.660 5.638 0.151 1.00 0.00 C ATOM 179 CG PHE A 12 -13.067 4.190 0.157 1.00 0.00 C ATOM 180 CD1 PHE A 12 -14.246 3.802 0.815 1.00 0.00 C ATOM 181 CD2 PHE A 12 -12.253 3.202 -0.419 1.00 0.00 C ATOM 182 CE1 PHE A 12 -14.591 2.448 0.926 1.00 0.00 C ATOM 183 CE2 PHE A 12 -12.600 1.846 -0.320 1.00 0.00 C ATOM 184 CZ PHE A 12 -13.765 1.469 0.361 1.00 0.00 C ATOM 0 H PHE A 12 -11.654 6.168 -2.178 1.00 0.00 H new ATOM 0 HA PHE A 12 -14.368 6.000 -1.119 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -11.579 5.716 0.038 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -12.914 6.095 1.107 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -14.893 4.555 1.240 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -11.353 3.488 -0.942 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -15.493 2.160 1.447 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -11.969 1.093 -0.769 1.00 0.00 H new ATOM 0 HZ PHE A 12 -14.025 0.425 0.450 1.00 0.00 H new ATOM 194 N GLY A 13 -12.709 8.687 -1.411 1.00 0.00 N ATOM 195 CA GLY A 13 -12.839 10.114 -1.354 1.00 0.00 C ATOM 196 C GLY A 13 -13.235 10.707 -2.667 1.00 0.00 C ATOM 197 O GLY A 13 -12.406 11.388 -3.257 1.00 0.00 O ATOM 0 H GLY A 13 -12.016 8.362 -2.086 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -13.582 10.378 -0.601 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -11.892 10.549 -1.034 1.00 0.00 H new ATOM 201 N PRO A 14 -14.474 10.629 -3.156 1.00 0.00 N ATOM 202 CA PRO A 14 -14.966 11.574 -4.156 1.00 0.00 C ATOM 203 C PRO A 14 -14.969 12.969 -3.559 1.00 0.00 C ATOM 204 O PRO A 14 -14.755 13.950 -4.261 1.00 0.00 O ATOM 205 CB PRO A 14 -16.367 11.049 -4.508 1.00 0.00 C ATOM 206 CG PRO A 14 -16.819 10.279 -3.259 1.00 0.00 C ATOM 207 CD PRO A 14 -15.513 9.689 -2.724 1.00 0.00 C ATOM 0 HA PRO A 14 -14.355 11.647 -5.056 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -17.050 11.867 -4.738 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -16.339 10.401 -5.384 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -17.293 10.936 -2.530 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -17.542 9.501 -3.505 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -15.536 9.596 -1.638 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -15.336 8.691 -3.125 1.00 0.00 H new ATOM 215 N LYS A 15 -15.151 13.043 -2.226 1.00 0.00 N ATOM 216 CA LYS A 15 -14.898 14.203 -1.403 1.00 0.00 C ATOM 217 C LYS A 15 -13.442 14.669 -1.465 1.00 0.00 C ATOM 218 O LYS A 15 -13.166 15.854 -1.627 1.00 0.00 O ATOM 219 CB LYS A 15 -15.209 13.856 0.081 1.00 0.00 C ATOM 220 CG LYS A 15 -16.694 13.566 0.364 1.00 0.00 C ATOM 221 CD LYS A 15 -16.917 12.419 1.376 1.00 0.00 C ATOM 222 CE LYS A 15 -16.321 12.601 2.784 1.00 0.00 C ATOM 223 NZ LYS A 15 -17.010 13.681 3.530 1.00 0.00 N ATOM 0 H LYS A 15 -15.495 12.249 -1.685 1.00 0.00 H new ATOM 0 HA LYS A 15 -15.536 15.001 -1.783 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -14.619 12.986 0.370 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -14.886 14.684 0.711 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -17.167 14.472 0.744 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -17.192 13.315 -0.573 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -17.991 12.264 1.481 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -16.503 11.506 0.949 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -16.402 11.666 3.338 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -15.259 12.833 2.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -16.584 13.777 4.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -16.911 14.578 3.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -18.019 13.447 3.628 1.00 0.00 H new