USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 99 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 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 100:sc= 1.1 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N GLY A 6 2.395 -16.109 -3.266 1.00 0.00 N ATOM 54 CA GLY A 6 1.567 -14.868 -3.441 1.00 0.00 C ATOM 55 C GLY A 6 1.627 -14.060 -2.138 1.00 0.00 C ATOM 56 O GLY A 6 1.490 -12.852 -2.119 1.00 0.00 O ATOM 0 HA2 GLY A 6 1.944 -14.274 -4.274 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.536 -15.130 -3.678 1.00 0.00 H new ATOM 60 N ALA A 7 1.838 -14.751 -1.053 1.00 0.00 N ATOM 61 CA ALA A 7 1.926 -14.115 0.293 1.00 0.00 C ATOM 62 C ALA A 7 3.130 -13.171 0.376 1.00 0.00 C ATOM 63 O ALA A 7 3.127 -12.206 1.116 1.00 0.00 O ATOM 64 CB ALA A 7 2.165 -15.234 1.305 1.00 0.00 C ATOM 0 H ALA A 7 1.957 -15.764 -1.043 1.00 0.00 H new ATOM 0 HA ALA A 7 1.012 -13.553 0.485 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.236 -14.810 2.307 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.336 -15.941 1.268 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.094 -15.751 1.063 1.00 0.00 H new ATOM 70 N LEU A 8 4.171 -13.457 -0.360 1.00 0.00 N ATOM 71 CA LEU A 8 5.400 -12.606 -0.322 1.00 0.00 C ATOM 72 C LEU A 8 5.187 -11.315 -1.119 1.00 0.00 C ATOM 73 O LEU A 8 5.465 -10.236 -0.630 1.00 0.00 O ATOM 74 CB LEU A 8 6.572 -13.412 -0.917 1.00 0.00 C ATOM 75 CG LEU A 8 7.840 -12.543 -1.084 1.00 0.00 C ATOM 76 CD1 LEU A 8 8.189 -11.826 0.236 1.00 0.00 C ATOM 77 CD2 LEU A 8 9.006 -13.448 -1.503 1.00 0.00 C ATOM 0 H LEU A 8 4.224 -14.254 -0.994 1.00 0.00 H new ATOM 0 HA LEU A 8 5.622 -12.330 0.709 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.795 -14.260 -0.270 1.00 0.00 H new ATOM 0 HB3 LEU A 8 6.279 -13.818 -1.885 1.00 0.00 H new ATOM 0 HG LEU A 8 7.657 -11.785 -1.846 1.00 0.00 H new ATOM 0 HD11 LEU A 8 9.084 -11.220 0.095 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.359 -11.184 0.532 1.00 0.00 H new ATOM 0 HD13 LEU A 8 8.370 -12.566 1.015 1.00 0.00 H new ATOM 0 HD21 LEU A 8 9.907 -12.847 -1.624 1.00 0.00 H new ATOM 0 HD22 LEU A 8 9.174 -14.204 -0.736 1.00 0.00 H new ATOM 0 HD23 LEU A 8 8.766 -13.937 -2.447 1.00 0.00 H new ATOM 89 N PHE A 9 4.662 -11.396 -2.321 1.00 0.00 N ATOM 90 CA PHE A 9 4.421 -10.115 -3.059 1.00 0.00 C ATOM 91 C PHE A 9 3.373 -9.327 -2.255 1.00 0.00 C ATOM 92 O PHE A 9 3.512 -8.132 -2.075 1.00 0.00 O ATOM 93 CB PHE A 9 3.914 -10.357 -4.499 1.00 0.00 C ATOM 94 CG PHE A 9 4.118 -9.113 -5.353 1.00 0.00 C ATOM 95 CD1 PHE A 9 5.421 -8.689 -5.652 1.00 0.00 C ATOM 96 CD2 PHE A 9 3.020 -8.390 -5.851 1.00 0.00 C ATOM 97 CE1 PHE A 9 5.625 -7.551 -6.441 1.00 0.00 C ATOM 98 CE2 PHE A 9 3.229 -7.252 -6.639 1.00 0.00 C ATOM 99 CZ PHE A 9 4.531 -6.833 -6.935 1.00 0.00 C ATOM 0 H PHE A 9 4.400 -12.254 -2.806 1.00 0.00 H new ATOM 0 HA PHE A 9 5.357 -9.564 -3.151 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.445 -11.200 -4.941 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.857 -10.622 -4.479 1.00 0.00 H new ATOM 0 HD1 PHE A 9 6.268 -9.241 -5.273 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.014 -8.713 -5.625 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.630 -7.227 -6.669 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.384 -6.697 -7.019 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.691 -5.956 -7.544 1.00 0.00 H new ATOM 109 N LEU A 10 2.324 -9.948 -1.787 1.00 0.00 N ATOM 110 CA LEU A 10 1.289 -9.190 -1.026 1.00 0.00 C ATOM 111 C LEU A 10 1.920 -8.514 0.201 1.00 0.00 C ATOM 112 O LEU A 10 1.652 -7.369 0.500 1.00 0.00 O ATOM 113 CB LEU A 10 0.179 -10.165 -0.591 1.00 0.00 C ATOM 114 CG LEU A 10 -0.844 -9.484 0.347 1.00 0.00 C ATOM 115 CD1 LEU A 10 -1.391 -8.190 -0.287 1.00 0.00 C ATOM 116 CD2 LEU A 10 -2.000 -10.460 0.605 1.00 0.00 C ATOM 0 H LEU A 10 2.139 -10.945 -1.898 1.00 0.00 H new ATOM 0 HA LEU A 10 0.863 -8.412 -1.659 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.335 -10.549 -1.473 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.624 -11.021 -0.084 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.352 -9.223 1.284 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.109 -7.728 0.391 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.568 -7.499 -0.470 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.883 -8.427 -1.230 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.730 -9.993 1.266 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.478 -10.716 -0.341 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.614 -11.365 1.073 1.00 0.00 H new ATOM 128 N GLY A 11 2.741 -9.228 0.923 1.00 0.00 N ATOM 129 CA GLY A 11 3.377 -8.649 2.143 1.00 0.00 C ATOM 130 C GLY A 11 4.066 -7.318 1.822 1.00 0.00 C ATOM 131 O GLY A 11 3.900 -6.353 2.540 1.00 0.00 O ATOM 0 H GLY A 11 3.000 -10.193 0.719 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.622 -8.495 2.914 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.106 -9.352 2.547 1.00 0.00 H new ATOM 135 N PHE A 12 4.846 -7.236 0.773 1.00 0.00 N ATOM 136 CA PHE A 12 5.547 -5.952 0.444 1.00 0.00 C ATOM 137 C PHE A 12 4.672 -5.044 -0.428 1.00 0.00 C ATOM 138 O PHE A 12 4.721 -3.836 -0.313 1.00 0.00 O ATOM 139 CB PHE A 12 6.844 -6.242 -0.319 1.00 0.00 C ATOM 140 CG PHE A 12 7.611 -4.951 -0.536 1.00 0.00 C ATOM 141 CD1 PHE A 12 7.379 -4.180 -1.684 1.00 0.00 C ATOM 142 CD2 PHE A 12 8.549 -4.524 0.414 1.00 0.00 C ATOM 143 CE1 PHE A 12 8.085 -2.986 -1.881 1.00 0.00 C ATOM 144 CE2 PHE A 12 9.255 -3.331 0.214 1.00 0.00 C ATOM 145 CZ PHE A 12 9.024 -2.563 -0.933 1.00 0.00 C ATOM 0 H PHE A 12 5.029 -8.004 0.127 1.00 0.00 H new ATOM 0 HA PHE A 12 5.760 -5.448 1.386 1.00 0.00 H new ATOM 0 HB2 PHE A 12 7.456 -6.950 0.241 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.616 -6.706 -1.278 1.00 0.00 H new ATOM 0 HD1 PHE A 12 6.656 -4.507 -2.417 1.00 0.00 H new ATOM 0 HD2 PHE A 12 8.727 -5.115 1.300 1.00 0.00 H new ATOM 0 HE1 PHE A 12 7.905 -2.392 -2.765 1.00 0.00 H new ATOM 0 HE2 PHE A 12 9.979 -3.003 0.946 1.00 0.00 H new ATOM 0 HZ PHE A 12 9.570 -1.644 -1.087 1.00 0.00 H new ATOM 155 N LEU A 13 3.866 -5.605 -1.286 1.00 0.00 N ATOM 156 CA LEU A 13 2.989 -4.756 -2.142 1.00 0.00 C ATOM 157 C LEU A 13 2.053 -3.954 -1.231 1.00 0.00 C ATOM 158 O LEU A 13 1.525 -2.925 -1.607 1.00 0.00 O ATOM 159 CB LEU A 13 2.166 -5.666 -3.071 1.00 0.00 C ATOM 160 CG LEU A 13 1.340 -4.840 -4.088 1.00 0.00 C ATOM 161 CD1 LEU A 13 2.256 -4.176 -5.145 1.00 0.00 C ATOM 162 CD2 LEU A 13 0.335 -5.773 -4.788 1.00 0.00 C ATOM 0 H LEU A 13 3.776 -6.611 -1.432 1.00 0.00 H new ATOM 0 HA LEU A 13 3.586 -4.073 -2.747 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.834 -6.341 -3.606 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.496 -6.286 -2.475 1.00 0.00 H new ATOM 0 HG LEU A 13 0.814 -4.049 -3.553 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.648 -3.603 -5.845 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.962 -3.510 -4.648 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.804 -4.947 -5.687 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.252 -5.202 -5.507 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.875 -6.565 -5.308 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.330 -6.214 -4.045 1.00 0.00 H new ATOM 174 N GLY A 14 1.849 -4.421 -0.027 1.00 0.00 N ATOM 175 CA GLY A 14 0.951 -3.709 0.932 1.00 0.00 C ATOM 176 C GLY A 14 1.704 -2.560 1.608 1.00 0.00 C ATOM 177 O GLY A 14 1.150 -1.807 2.384 1.00 0.00 O ATOM 0 H GLY A 14 2.271 -5.275 0.337 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.079 -3.322 0.406 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.585 -4.407 1.685 1.00 0.00 H new ATOM 181 N ALA A 15 2.963 -2.400 1.284 1.00 0.00 N ATOM 182 CA ALA A 15 3.775 -1.279 1.859 1.00 0.00 C ATOM 183 C ALA A 15 3.634 -0.057 0.947 1.00 0.00 C ATOM 184 O ALA A 15 3.572 1.074 1.384 1.00 0.00 O ATOM 185 CB ALA A 15 5.244 -1.697 1.925 1.00 0.00 C ATOM 0 H ALA A 15 3.470 -3.005 0.638 1.00 0.00 H new ATOM 0 HA ALA A 15 3.424 -1.040 2.863 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.836 -0.883 2.343 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.343 -2.579 2.557 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.602 -1.928 0.922 1.00 0.00 H new ATOM 191 N ALA A 16 3.629 -0.315 -0.331 1.00 0.00 N ATOM 192 CA ALA A 16 3.547 0.768 -1.353 1.00 0.00 C ATOM 193 C ALA A 16 2.239 1.550 -1.228 1.00 0.00 C ATOM 194 O ALA A 16 2.236 2.766 -1.238 1.00 0.00 O ATOM 195 CB ALA A 16 3.661 0.099 -2.724 1.00 0.00 C ATOM 0 H ALA A 16 3.680 -1.256 -0.720 1.00 0.00 H new ATOM 0 HA ALA A 16 4.351 1.490 -1.210 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.606 0.858 -3.505 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.614 -0.426 -2.795 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.845 -0.612 -2.851 1.00 0.00 H new ATOM 201 N GLY A 17 1.128 0.876 -1.126 1.00 0.00 N ATOM 202 CA GLY A 17 -0.170 1.601 -1.020 1.00 0.00 C ATOM 203 C GLY A 17 -0.264 2.380 0.293 1.00 0.00 C ATOM 204 O GLY A 17 -0.809 3.463 0.369 1.00 0.00 O ATOM 0 H GLY A 17 1.062 -0.142 -1.111 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.276 2.287 -1.861 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.993 0.889 -1.083 1.00 0.00 H new ATOM 208 N SER A 18 0.232 1.775 1.337 1.00 0.00 N ATOM 209 CA SER A 18 0.168 2.370 2.705 1.00 0.00 C ATOM 210 C SER A 18 1.100 3.573 2.870 1.00 0.00 C ATOM 211 O SER A 18 0.900 4.429 3.709 1.00 0.00 O ATOM 212 CB SER A 18 0.642 1.291 3.677 1.00 0.00 C ATOM 213 OG SER A 18 0.646 1.818 4.997 1.00 0.00 O ATOM 0 H SER A 18 0.693 0.866 1.298 1.00 0.00 H new ATOM 0 HA SER A 18 -0.852 2.708 2.887 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.014 0.422 3.622 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.642 0.954 3.405 1.00 0.00 H new ATOM 0 HG SER A 18 0.948 1.128 5.624 1.00 0.00 H new ATOM 219 N THR A 19 2.124 3.628 2.057 1.00 0.00 N ATOM 220 CA THR A 19 3.115 4.748 2.113 1.00 0.00 C ATOM 221 C THR A 19 2.647 5.887 1.204 1.00 0.00 C ATOM 222 O THR A 19 2.786 7.053 1.519 1.00 0.00 O ATOM 223 CB THR A 19 4.462 4.207 1.627 1.00 0.00 C ATOM 224 OG1 THR A 19 4.810 3.060 2.389 1.00 0.00 O ATOM 225 CG2 THR A 19 5.536 5.281 1.796 1.00 0.00 C ATOM 0 H THR A 19 2.320 2.929 1.341 1.00 0.00 H new ATOM 0 HA THR A 19 3.209 5.131 3.129 1.00 0.00 H new ATOM 0 HB THR A 19 4.388 3.936 0.574 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.594 2.251 1.880 1.00 0.00 H new ATOM 0 HG21 THR A 19 6.495 4.895 1.450 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.266 6.160 1.211 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.614 5.555 2.848 1.00 0.00 H new ATOM 233 N MET A 20 2.107 5.549 0.063 1.00 0.00 N ATOM 234 CA MET A 20 1.635 6.579 -0.909 1.00 0.00 C ATOM 235 C MET A 20 0.294 7.155 -0.450 1.00 0.00 C ATOM 236 O MET A 20 -0.326 7.936 -1.144 1.00 0.00 O ATOM 237 CB MET A 20 1.485 5.900 -2.272 1.00 0.00 C ATOM 238 CG MET A 20 2.858 5.451 -2.774 1.00 0.00 C ATOM 239 SD MET A 20 2.673 4.606 -4.363 1.00 0.00 S ATOM 240 CE MET A 20 4.429 4.562 -4.802 1.00 0.00 C ATOM 0 H MET A 20 1.971 4.585 -0.242 1.00 0.00 H new ATOM 0 HA MET A 20 2.349 7.400 -0.974 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.818 5.042 -2.191 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.033 6.589 -2.985 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.517 6.313 -2.883 1.00 0.00 H new ATOM 0 HG3 MET A 20 3.322 4.784 -2.047 1.00 0.00 H new ATOM 0 HE1 MET A 20 4.550 4.073 -5.768 1.00 0.00 H new ATOM 0 HE2 MET A 20 4.815 5.580 -4.860 1.00 0.00 H new ATOM 0 HE3 MET A 20 4.980 4.007 -4.043 1.00 0.00 H new