USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 122 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 3 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0334) USER MOD Single : A 7 HIS : no HD1:sc= -0.387 K(o=-0.39,f=-1.3) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -143:sc= -1.98 (180deg=-4.47!) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 82:sc= 0.154 USER MOD ----------------------------------------------------------------- ATOM 37 N LYS A 3 -1.871 -9.482 -1.850 1.00 0.00 N ATOM 38 CA LYS A 3 -2.246 -8.328 -2.650 1.00 0.00 C ATOM 39 C LYS A 3 -2.358 -7.099 -1.743 1.00 0.00 C ATOM 40 O LYS A 3 -2.283 -5.966 -2.216 1.00 0.00 O ATOM 41 CB LYS A 3 -3.518 -8.620 -3.448 1.00 0.00 C ATOM 42 CG LYS A 3 -3.181 -9.206 -4.820 1.00 0.00 C ATOM 43 CD LYS A 3 -4.411 -9.860 -5.454 1.00 0.00 C ATOM 44 CE LYS A 3 -4.138 -10.245 -6.910 1.00 0.00 C ATOM 45 NZ LYS A 3 -3.114 -11.311 -6.981 1.00 0.00 N ATOM 0 HA LYS A 3 -1.476 -8.111 -3.390 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -4.147 -9.318 -2.895 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -4.093 -7.702 -3.572 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -2.806 -8.418 -5.474 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -2.384 -9.943 -4.719 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -4.689 -10.747 -4.885 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -5.257 -9.174 -5.408 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -5.060 -10.586 -7.381 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -3.800 -9.371 -7.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -3.014 -11.631 -7.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -2.203 -10.940 -6.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -3.404 -12.112 -6.384 1.00 0.00 H new ATOM 58 N ASP A 4 -2.534 -7.367 -0.458 1.00 0.00 N ATOM 59 CA ASP A 4 -2.656 -6.297 0.519 1.00 0.00 C ATOM 60 C ASP A 4 -1.304 -5.599 0.676 1.00 0.00 C ATOM 61 O ASP A 4 -1.240 -4.455 1.124 1.00 0.00 O ATOM 62 CB ASP A 4 -3.067 -6.846 1.887 1.00 0.00 C ATOM 63 CG ASP A 4 -4.347 -6.240 2.468 1.00 0.00 C ATOM 64 OD1 ASP A 4 -4.304 -5.454 3.426 1.00 0.00 O ATOM 65 OD2 ASP A 4 -5.438 -6.613 1.889 1.00 0.00 O ATOM 0 H ASP A 4 -2.595 -8.308 -0.070 1.00 0.00 H new ATOM 0 HA ASP A 4 -3.417 -5.602 0.165 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.198 -7.925 1.804 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.251 -6.677 2.590 1.00 0.00 H new ATOM 71 N LEU A 5 -0.256 -6.317 0.299 1.00 0.00 N ATOM 72 CA LEU A 5 1.090 -5.780 0.392 1.00 0.00 C ATOM 73 C LEU A 5 1.210 -4.551 -0.512 1.00 0.00 C ATOM 74 O LEU A 5 1.971 -3.631 -0.217 1.00 0.00 O ATOM 75 CB LEU A 5 2.124 -6.868 0.089 1.00 0.00 C ATOM 76 CG LEU A 5 3.513 -6.660 0.693 1.00 0.00 C ATOM 77 CD1 LEU A 5 3.488 -6.866 2.210 1.00 0.00 C ATOM 78 CD2 LEU A 5 4.547 -7.558 0.011 1.00 0.00 C ATOM 0 H LEU A 5 -0.312 -7.266 -0.071 1.00 0.00 H new ATOM 0 HA LEU A 5 1.297 -5.449 1.410 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.734 -7.821 0.445 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.229 -6.951 -0.993 1.00 0.00 H new ATOM 0 HG LEU A 5 3.813 -5.628 0.513 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.488 -6.712 2.615 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.800 -6.152 2.663 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.158 -7.880 2.434 1.00 0.00 H new ATOM 0 HD21 LEU A 5 5.526 -7.391 0.459 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.263 -8.602 0.139 1.00 0.00 H new ATOM 0 HD23 LEU A 5 4.589 -7.322 -1.052 1.00 0.00 H new ATOM 90 N ARG A 6 0.444 -4.575 -1.593 1.00 0.00 N ATOM 91 CA ARG A 6 0.454 -3.474 -2.541 1.00 0.00 C ATOM 92 C ARG A 6 -0.312 -2.277 -1.973 1.00 0.00 C ATOM 93 O ARG A 6 -0.119 -1.145 -2.414 1.00 0.00 O ATOM 94 CB ARG A 6 -0.176 -3.888 -3.873 1.00 0.00 C ATOM 95 CG ARG A 6 0.759 -3.574 -5.042 1.00 0.00 C ATOM 96 CD ARG A 6 0.660 -4.648 -6.126 1.00 0.00 C ATOM 97 NE ARG A 6 1.428 -4.233 -7.322 1.00 0.00 N ATOM 98 CZ ARG A 6 1.250 -4.754 -8.555 1.00 0.00 C ATOM 99 NH1 ARG A 6 0.325 -5.715 -8.766 1.00 0.00 N ATOM 100 NH2 ARG A 6 1.992 -4.309 -9.552 1.00 0.00 N ATOM 0 H ARG A 6 -0.187 -5.339 -1.833 1.00 0.00 H new ATOM 0 HA ARG A 6 1.493 -3.196 -2.714 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -0.400 -4.955 -3.858 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -1.123 -3.366 -4.010 1.00 0.00 H new ATOM 0 HG2 ARG A 6 0.505 -2.602 -5.464 1.00 0.00 H new ATOM 0 HG3 ARG A 6 1.786 -3.508 -4.683 1.00 0.00 H new ATOM 0 HD2 ARG A 6 1.045 -5.595 -5.747 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -0.384 -4.812 -6.393 1.00 0.00 H new ATOM 0 HE ARG A 6 2.136 -3.508 -7.207 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -0.246 -6.053 -7.991 1.00 0.00 H new ATOM 0 HH12 ARG A 6 0.197 -6.103 -9.701 1.00 0.00 H new ATOM 0 HH21 ARG A 6 2.688 -3.582 -9.385 1.00 0.00 H new ATOM 0 HH22 ARG A 6 1.870 -4.692 -10.489 1.00 0.00 H new ATOM 114 N HIS A 7 -1.166 -2.568 -1.002 1.00 0.00 N ATOM 115 CA HIS A 7 -1.962 -1.530 -0.369 1.00 0.00 C ATOM 116 C HIS A 7 -1.082 -0.721 0.585 1.00 0.00 C ATOM 117 O HIS A 7 -1.401 0.422 0.910 1.00 0.00 O ATOM 118 CB HIS A 7 -3.188 -2.131 0.321 1.00 0.00 C ATOM 119 CG HIS A 7 -4.423 -2.169 -0.547 1.00 0.00 C ATOM 120 ND1 HIS A 7 -4.458 -2.811 -1.773 1.00 0.00 N ATOM 121 CD2 HIS A 7 -5.666 -1.641 -0.353 1.00 0.00 C ATOM 122 CE1 HIS A 7 -5.672 -2.667 -2.285 1.00 0.00 C ATOM 123 NE2 HIS A 7 -6.418 -1.941 -1.404 1.00 0.00 N ATOM 0 H HIS A 7 -1.324 -3.508 -0.638 1.00 0.00 H new ATOM 0 HA HIS A 7 -2.343 -0.845 -1.126 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -2.951 -3.145 0.642 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -3.406 -1.554 1.220 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -5.984 -1.075 0.510 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.011 -3.056 -3.234 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -7.394 -1.673 -1.532 1.00 0.00 H new ATOM 131 N ALA A 8 0.009 -1.343 1.007 1.00 0.00 N ATOM 132 CA ALA A 8 0.937 -0.694 1.919 1.00 0.00 C ATOM 133 C ALA A 8 1.618 0.471 1.199 1.00 0.00 C ATOM 134 O ALA A 8 1.985 1.464 1.827 1.00 0.00 O ATOM 135 CB ALA A 8 1.940 -1.723 2.444 1.00 0.00 C ATOM 0 H ALA A 8 0.272 -2.290 0.734 1.00 0.00 H new ATOM 0 HA ALA A 8 0.409 -0.286 2.781 1.00 0.00 H new ATOM 0 HB1 ALA A 8 2.636 -1.237 3.128 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.407 -2.515 2.971 1.00 0.00 H new ATOM 0 HB3 ALA A 8 2.493 -2.152 1.608 1.00 0.00 H new ATOM 141 N PHE A 9 1.770 0.312 -0.107 1.00 0.00 N ATOM 142 CA PHE A 9 2.402 1.339 -0.919 1.00 0.00 C ATOM 143 C PHE A 9 1.560 2.615 -0.939 1.00 0.00 C ATOM 144 O PHE A 9 2.083 3.704 -1.180 1.00 0.00 O ATOM 145 CB PHE A 9 2.503 0.785 -2.341 1.00 0.00 C ATOM 146 CG PHE A 9 3.883 0.224 -2.694 1.00 0.00 C ATOM 147 CD1 PHE A 9 4.959 1.053 -2.748 1.00 0.00 C ATOM 148 CD2 PHE A 9 4.031 -1.102 -2.955 1.00 0.00 C ATOM 149 CE1 PHE A 9 6.240 0.533 -3.076 1.00 0.00 C ATOM 150 CE2 PHE A 9 5.311 -1.623 -3.282 1.00 0.00 C ATOM 151 CZ PHE A 9 6.388 -0.793 -3.335 1.00 0.00 C ATOM 0 H PHE A 9 1.466 -0.513 -0.624 1.00 0.00 H new ATOM 0 HA PHE A 9 3.381 1.588 -0.510 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.759 -0.002 -2.467 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.252 1.577 -3.047 1.00 0.00 H new ATOM 0 HD1 PHE A 9 4.840 2.106 -2.542 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.175 -1.759 -2.914 1.00 0.00 H new ATOM 0 HE1 PHE A 9 7.095 1.191 -3.119 1.00 0.00 H new ATOM 0 HE2 PHE A 9 5.429 -2.676 -3.488 1.00 0.00 H new ATOM 0 HZ PHE A 9 7.362 -1.188 -3.583 1.00 0.00 H new ATOM 161 N ARG A 10 0.272 2.441 -0.685 1.00 0.00 N ATOM 162 CA ARG A 10 -0.648 3.567 -0.671 1.00 0.00 C ATOM 163 C ARG A 10 -0.390 4.448 0.553 1.00 0.00 C ATOM 164 O ARG A 10 -0.727 5.631 0.553 1.00 0.00 O ATOM 165 CB ARG A 10 -2.101 3.091 -0.652 1.00 0.00 C ATOM 166 CG ARG A 10 -2.534 2.596 -2.034 1.00 0.00 C ATOM 167 CD ARG A 10 -4.014 2.209 -2.039 1.00 0.00 C ATOM 168 NE ARG A 10 -4.372 1.591 -3.335 1.00 0.00 N ATOM 169 CZ ARG A 10 -5.511 0.900 -3.555 1.00 0.00 C ATOM 170 NH1 ARG A 10 -6.413 0.732 -2.566 1.00 0.00 N ATOM 171 NH2 ARG A 10 -5.728 0.391 -4.754 1.00 0.00 N ATOM 0 H ARG A 10 -0.157 1.537 -0.487 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.479 4.144 -1.580 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.215 2.289 0.078 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.750 3.907 -0.334 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.356 3.375 -2.775 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.929 1.737 -2.322 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.219 1.513 -1.226 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.630 3.092 -1.865 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.717 1.693 -4.111 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -6.237 1.129 -1.643 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -7.271 0.209 -2.741 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.041 0.523 -5.496 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -6.583 -0.134 -4.938 1.00 0.00 H new ATOM 185 N SER A 11 0.205 3.837 1.567 1.00 0.00 N ATOM 186 CA SER A 11 0.511 4.551 2.795 1.00 0.00 C ATOM 187 C SER A 11 1.726 5.459 2.584 1.00 0.00 C ATOM 188 O SER A 11 1.984 6.352 3.388 1.00 0.00 O ATOM 189 CB SER A 11 0.770 3.579 3.948 1.00 0.00 C ATOM 190 OG SER A 11 0.520 4.177 5.217 1.00 0.00 O ATOM 0 H SER A 11 0.483 2.856 1.563 1.00 0.00 H new ATOM 0 HA SER A 11 -0.352 5.163 3.058 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.136 2.700 3.830 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.803 3.235 3.907 1.00 0.00 H new ATOM 0 HG SER A 11 0.695 3.524 5.927 1.00 0.00 H new ATOM 196 N MET A 12 2.438 5.197 1.498 1.00 0.00 N ATOM 197 CA MET A 12 3.618 5.979 1.171 1.00 0.00 C ATOM 198 C MET A 12 3.246 7.219 0.355 1.00 0.00 C ATOM 199 O MET A 12 4.058 8.129 0.195 1.00 0.00 O ATOM 200 CB MET A 12 4.596 5.116 0.372 1.00 0.00 C ATOM 201 CG MET A 12 5.875 4.855 1.170 1.00 0.00 C ATOM 202 SD MET A 12 5.643 3.458 2.257 1.00 0.00 S ATOM 203 CE MET A 12 4.837 4.264 3.629 1.00 0.00 C ATOM 0 H MET A 12 2.221 4.454 0.833 1.00 0.00 H new ATOM 0 HA MET A 12 4.084 6.306 2.101 1.00 0.00 H new ATOM 0 HB2 MET A 12 4.124 4.168 0.115 1.00 0.00 H new ATOM 0 HB3 MET A 12 4.843 5.614 -0.566 1.00 0.00 H new ATOM 0 HG2 MET A 12 6.705 4.663 0.490 1.00 0.00 H new ATOM 0 HG3 MET A 12 6.137 5.739 1.751 1.00 0.00 H new ATOM 0 HE1 MET A 12 5.180 3.821 4.564 1.00 0.00 H new ATOM 0 HE2 MET A 12 5.080 5.327 3.620 1.00 0.00 H new ATOM 0 HE3 MET A 12 3.758 4.137 3.542 1.00 0.00 H new ATOM 213 N PHE A 13 2.017 7.215 -0.140 1.00 0.00 N ATOM 214 CA PHE A 13 1.527 8.329 -0.936 1.00 0.00 C ATOM 215 C PHE A 13 1.441 9.605 -0.098 1.00 0.00 C ATOM 216 O PHE A 13 1.945 10.652 -0.500 1.00 0.00 O ATOM 217 CB PHE A 13 0.125 7.952 -1.416 1.00 0.00 C ATOM 218 CG PHE A 13 -0.051 8.014 -2.935 1.00 0.00 C ATOM 219 CD1 PHE A 13 -0.311 9.204 -3.540 1.00 0.00 C ATOM 220 CD2 PHE A 13 0.053 6.881 -3.678 1.00 0.00 C ATOM 221 CE1 PHE A 13 -0.473 9.262 -4.950 1.00 0.00 C ATOM 222 CE2 PHE A 13 -0.110 6.938 -5.088 1.00 0.00 C ATOM 223 CZ PHE A 13 -0.370 8.128 -5.694 1.00 0.00 C ATOM 0 H PHE A 13 1.346 6.459 -0.006 1.00 0.00 H new ATOM 0 HA PHE A 13 2.205 8.519 -1.768 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -0.105 6.943 -1.075 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.599 8.619 -0.949 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -0.394 10.104 -2.949 1.00 0.00 H new ATOM 0 HD2 PHE A 13 0.260 5.937 -3.196 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.678 10.207 -5.431 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -0.028 6.037 -5.678 1.00 0.00 H new ATOM 0 HZ PHE A 13 -0.495 8.172 -6.766 1.00 0.00 H new ATOM 233 N PRO A 14 0.781 9.474 1.084 1.00 0.00 N ATOM 234 CA PRO A 14 0.622 10.604 1.982 1.00 0.00 C ATOM 235 C PRO A 14 1.931 10.915 2.709 1.00 0.00 C ATOM 236 O PRO A 14 2.137 12.036 3.173 1.00 0.00 O ATOM 237 CB PRO A 14 -0.500 10.203 2.926 1.00 0.00 C ATOM 238 CG PRO A 14 -0.611 8.690 2.821 1.00 0.00 C ATOM 239 CD PRO A 14 0.170 8.249 1.594 1.00 0.00 C ATOM 0 HA PRO A 14 0.372 11.526 1.457 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.278 10.509 3.949 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.437 10.684 2.646 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.213 8.215 3.718 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.655 8.389 2.737 1.00 0.00 H new ATOM 0 HD2 PRO A 14 0.926 7.507 1.851 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.484 7.793 0.851 1.00 0.00 H new ATOM 247 N SER A 15 2.784 9.904 2.785 1.00 0.00 N ATOM 248 CA SER A 15 4.068 10.056 3.447 1.00 0.00 C ATOM 249 C SER A 15 5.099 10.621 2.468 1.00 0.00 C ATOM 250 O SER A 15 6.078 11.239 2.880 1.00 0.00 O ATOM 251 CB SER A 15 4.554 8.722 4.020 1.00 0.00 C ATOM 252 OG SER A 15 5.402 8.903 5.150 1.00 0.00 O ATOM 0 H SER A 15 2.611 8.976 2.399 1.00 0.00 H new ATOM 0 HA SER A 15 3.945 10.753 4.276 1.00 0.00 H new ATOM 0 HB2 SER A 15 3.694 8.116 4.305 1.00 0.00 H new ATOM 0 HB3 SER A 15 5.091 8.170 3.248 1.00 0.00 H new ATOM 0 HG SER A 15 5.689 8.029 5.487 1.00 0.00 H new ATOM 258 N SER A 16 4.843 10.386 1.189 1.00 0.00 N ATOM 259 CA SER A 16 5.736 10.864 0.148 1.00 0.00 C ATOM 260 C SER A 16 5.708 12.393 0.095 1.00 0.00 C ATOM 261 O SER A 16 6.609 13.015 -0.465 1.00 0.00 O ATOM 262 CB SER A 16 5.358 10.279 -1.214 1.00 0.00 C ATOM 263 OG SER A 16 6.157 9.148 -1.550 1.00 0.00 O ATOM 0 H SER A 16 4.030 9.871 0.851 1.00 0.00 H new ATOM 0 HA SER A 16 6.747 10.534 0.387 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.307 9.991 -1.205 1.00 0.00 H new ATOM 0 HB3 SER A 16 5.472 11.044 -1.982 1.00 0.00 H new ATOM 0 HG SER A 16 5.795 8.350 -1.112 1.00 0.00 H new ATOM 269 N GLU A 17 4.663 12.954 0.685 1.00 0.00 N ATOM 270 CA GLU A 17 4.506 14.398 0.713 1.00 0.00 C ATOM 271 C GLU A 17 5.348 15.004 1.837 1.00 0.00 C ATOM 272 O GLU A 17 5.843 16.122 1.714 1.00 0.00 O ATOM 273 CB GLU A 17 3.033 14.787 0.860 1.00 0.00 C ATOM 274 CG GLU A 17 2.424 15.153 -0.495 1.00 0.00 C ATOM 275 CD GLU A 17 1.178 14.312 -0.781 1.00 0.00 C ATOM 276 OE1 GLU A 17 1.284 13.090 -0.961 1.00 0.00 O ATOM 277 OE2 GLU A 17 0.071 14.972 -0.812 1.00 0.00 O ATOM 0 H GLU A 17 3.917 12.435 1.147 1.00 0.00 H new ATOM 0 HA GLU A 17 4.861 14.800 -0.236 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.477 13.960 1.301 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.943 15.632 1.543 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.163 16.211 -0.507 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.161 14.997 -1.283 1.00 0.00 H new