USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 11 SER OG : rot -18:sc= 0.191 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -17:sc= 0.113! USER MOD ----------------------------------------------------------------- ATOM 37 N LYS A 3 -1.995 -9.815 -1.503 1.00 0.00 N ATOM 38 CA LYS A 3 -2.421 -8.684 -2.311 1.00 0.00 C ATOM 39 C LYS A 3 -2.529 -7.442 -1.424 1.00 0.00 C ATOM 40 O LYS A 3 -2.496 -6.316 -1.920 1.00 0.00 O ATOM 41 CB LYS A 3 -3.712 -9.019 -3.061 1.00 0.00 C ATOM 42 CG LYS A 3 -3.897 -8.100 -4.271 1.00 0.00 C ATOM 43 CD LYS A 3 -4.473 -8.871 -5.460 1.00 0.00 C ATOM 44 CE LYS A 3 -4.786 -7.928 -6.625 1.00 0.00 C ATOM 45 NZ LYS A 3 -6.020 -8.356 -7.320 1.00 0.00 N ATOM 0 HA LYS A 3 -1.681 -8.463 -3.080 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -3.687 -10.058 -3.389 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -4.564 -8.918 -2.389 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -4.562 -7.277 -4.009 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -2.939 -7.660 -4.548 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -3.762 -9.631 -5.784 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -5.381 -9.392 -5.155 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -4.905 -6.910 -6.255 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -3.952 -7.917 -7.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -6.218 -7.706 -8.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -5.894 -9.320 -7.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -6.817 -8.343 -6.652 1.00 0.00 H new ATOM 58 N ASP A 4 -2.656 -7.687 -0.128 1.00 0.00 N ATOM 59 CA ASP A 4 -2.769 -6.603 0.831 1.00 0.00 C ATOM 60 C ASP A 4 -1.412 -5.909 0.972 1.00 0.00 C ATOM 61 O ASP A 4 -1.341 -4.761 1.407 1.00 0.00 O ATOM 62 CB ASP A 4 -3.176 -7.127 2.210 1.00 0.00 C ATOM 63 CG ASP A 4 -4.606 -6.786 2.634 1.00 0.00 C ATOM 64 OD1 ASP A 4 -4.986 -5.608 2.715 1.00 0.00 O ATOM 65 OD2 ASP A 4 -5.356 -7.804 2.890 1.00 0.00 O ATOM 0 H ASP A 4 -2.683 -8.622 0.280 1.00 0.00 H new ATOM 0 HA ASP A 4 -3.529 -5.911 0.469 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.059 -8.211 2.220 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.487 -6.725 2.953 1.00 0.00 H new ATOM 71 N LEU A 5 -0.370 -6.636 0.597 1.00 0.00 N ATOM 72 CA LEU A 5 0.980 -6.104 0.676 1.00 0.00 C ATOM 73 C LEU A 5 1.100 -4.890 -0.247 1.00 0.00 C ATOM 74 O LEU A 5 1.869 -3.970 0.029 1.00 0.00 O ATOM 75 CB LEU A 5 2.006 -7.202 0.385 1.00 0.00 C ATOM 76 CG LEU A 5 3.406 -6.981 0.960 1.00 0.00 C ATOM 77 CD1 LEU A 5 3.925 -8.248 1.642 1.00 0.00 C ATOM 78 CD2 LEU A 5 4.367 -6.476 -0.119 1.00 0.00 C ATOM 0 H LEU A 5 -0.433 -7.589 0.238 1.00 0.00 H new ATOM 0 HA LEU A 5 1.195 -5.758 1.687 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.620 -8.145 0.773 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.092 -7.314 -0.696 1.00 0.00 H new ATOM 0 HG LEU A 5 3.344 -6.207 1.725 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.922 -8.064 2.042 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.253 -8.525 2.455 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.970 -9.060 0.916 1.00 0.00 H new ATOM 0 HD21 LEU A 5 5.356 -6.327 0.315 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.431 -7.210 -0.922 1.00 0.00 H new ATOM 0 HD23 LEU A 5 4.000 -5.531 -0.520 1.00 0.00 H new ATOM 90 N ARG A 6 0.330 -4.927 -1.324 1.00 0.00 N ATOM 91 CA ARG A 6 0.341 -3.841 -2.289 1.00 0.00 C ATOM 92 C ARG A 6 -0.416 -2.631 -1.736 1.00 0.00 C ATOM 93 O ARG A 6 -0.219 -1.508 -2.194 1.00 0.00 O ATOM 94 CB ARG A 6 -0.298 -4.271 -3.610 1.00 0.00 C ATOM 95 CG ARG A 6 0.739 -4.909 -4.539 1.00 0.00 C ATOM 96 CD ARG A 6 0.474 -6.406 -4.710 1.00 0.00 C ATOM 97 NE ARG A 6 1.750 -7.155 -4.657 1.00 0.00 N ATOM 98 CZ ARG A 6 1.835 -8.499 -4.573 1.00 0.00 C ATOM 99 NH1 ARG A 6 0.718 -9.255 -4.531 1.00 0.00 N ATOM 100 NH2 ARG A 6 3.028 -9.064 -4.532 1.00 0.00 N ATOM 0 H ARG A 6 -0.306 -5.692 -1.550 1.00 0.00 H new ATOM 0 HA ARG A 6 1.381 -3.572 -2.472 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -1.102 -4.980 -3.415 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -0.747 -3.407 -4.099 1.00 0.00 H new ATOM 0 HG2 ARG A 6 0.712 -4.418 -5.512 1.00 0.00 H new ATOM 0 HG3 ARG A 6 1.739 -4.757 -4.133 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -0.196 -6.757 -3.925 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -0.025 -6.589 -5.661 1.00 0.00 H new ATOM 0 HE ARG A 6 2.619 -6.622 -4.686 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -0.200 -8.811 -4.563 1.00 0.00 H new ATOM 0 HH12 ARG A 6 0.791 -10.270 -4.468 1.00 0.00 H new ATOM 0 HH21 ARG A 6 3.868 -8.486 -4.564 1.00 0.00 H new ATOM 0 HH22 ARG A 6 3.110 -10.079 -4.468 1.00 0.00 H new ATOM 114 N HIS A 7 -1.267 -2.903 -0.757 1.00 0.00 N ATOM 115 CA HIS A 7 -2.055 -1.852 -0.136 1.00 0.00 C ATOM 116 C HIS A 7 -1.167 -1.032 0.802 1.00 0.00 C ATOM 117 O HIS A 7 -1.480 0.117 1.113 1.00 0.00 O ATOM 118 CB HIS A 7 -3.281 -2.435 0.568 1.00 0.00 C ATOM 119 CG HIS A 7 -4.596 -1.882 0.071 1.00 0.00 C ATOM 120 ND1 HIS A 7 -4.963 -1.908 -1.263 1.00 0.00 N ATOM 121 CD2 HIS A 7 -5.624 -1.289 0.743 1.00 0.00 C ATOM 122 CE1 HIS A 7 -6.161 -1.352 -1.377 1.00 0.00 C ATOM 123 NE2 HIS A 7 -6.569 -0.969 -0.133 1.00 0.00 N ATOM 0 H HIS A 7 -1.428 -3.836 -0.379 1.00 0.00 H new ATOM 0 HA HIS A 7 -2.436 -1.177 -0.903 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.281 -3.517 0.438 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -3.199 -2.242 1.638 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -5.663 -1.110 1.807 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.717 -1.225 -2.294 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -7.454 -0.512 0.088 1.00 0.00 H new ATOM 131 N ALA A 8 -0.077 -1.654 1.229 1.00 0.00 N ATOM 132 CA ALA A 8 0.858 -0.997 2.125 1.00 0.00 C ATOM 133 C ALA A 8 1.545 0.153 1.384 1.00 0.00 C ATOM 134 O ALA A 8 1.921 1.153 1.995 1.00 0.00 O ATOM 135 CB ALA A 8 1.857 -2.022 2.663 1.00 0.00 C ATOM 0 H ALA A 8 0.179 -2.607 0.970 1.00 0.00 H new ATOM 0 HA ALA A 8 0.334 -0.572 2.981 1.00 0.00 H new ATOM 0 HB1 ALA A 8 2.558 -1.528 3.335 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.322 -2.802 3.205 1.00 0.00 H new ATOM 0 HB3 ALA A 8 2.404 -2.468 1.832 1.00 0.00 H new ATOM 141 N PHE A 9 1.688 -0.027 0.079 1.00 0.00 N ATOM 142 CA PHE A 9 2.323 0.982 -0.750 1.00 0.00 C ATOM 143 C PHE A 9 1.486 2.262 -0.793 1.00 0.00 C ATOM 144 O PHE A 9 2.013 3.344 -1.050 1.00 0.00 O ATOM 145 CB PHE A 9 2.422 0.404 -2.162 1.00 0.00 C ATOM 146 CG PHE A 9 3.797 -0.173 -2.504 1.00 0.00 C ATOM 147 CD1 PHE A 9 4.865 0.656 -2.650 1.00 0.00 C ATOM 148 CD2 PHE A 9 3.951 -1.516 -2.663 1.00 0.00 C ATOM 149 CE1 PHE A 9 6.141 0.120 -2.967 1.00 0.00 C ATOM 150 CE2 PHE A 9 5.228 -2.051 -2.981 1.00 0.00 C ATOM 151 CZ PHE A 9 6.295 -1.221 -3.126 1.00 0.00 C ATOM 0 H PHE A 9 1.375 -0.857 -0.424 1.00 0.00 H new ATOM 0 HA PHE A 9 3.303 1.234 -0.344 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.672 -0.379 -2.276 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.178 1.186 -2.881 1.00 0.00 H new ATOM 0 HD1 PHE A 9 4.743 1.722 -2.525 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.103 -2.175 -2.547 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.990 0.778 -3.082 1.00 0.00 H new ATOM 0 HE2 PHE A 9 5.351 -3.116 -3.108 1.00 0.00 H new ATOM 0 HZ PHE A 9 7.266 -1.628 -3.368 1.00 0.00 H new ATOM 161 N ARG A 10 0.196 2.096 -0.539 1.00 0.00 N ATOM 162 CA ARG A 10 -0.718 3.225 -0.545 1.00 0.00 C ATOM 163 C ARG A 10 -0.461 4.125 0.666 1.00 0.00 C ATOM 164 O ARG A 10 -0.795 5.308 0.646 1.00 0.00 O ATOM 165 CB ARG A 10 -2.174 2.755 -0.522 1.00 0.00 C ATOM 166 CG ARG A 10 -2.823 2.908 -1.899 1.00 0.00 C ATOM 167 CD ARG A 10 -3.170 4.372 -2.181 1.00 0.00 C ATOM 168 NE ARG A 10 -4.625 4.511 -2.413 1.00 0.00 N ATOM 169 CZ ARG A 10 -5.187 5.523 -3.107 1.00 0.00 C ATOM 170 NH1 ARG A 10 -4.419 6.495 -3.644 1.00 0.00 N ATOM 171 NH2 ARG A 10 -6.499 5.548 -3.252 1.00 0.00 N ATOM 0 H ARG A 10 -0.237 1.197 -0.328 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.543 3.787 -1.462 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.218 1.712 -0.210 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.734 3.332 0.214 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.146 2.536 -2.668 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.726 2.300 -1.949 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.866 4.995 -1.340 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.619 4.724 -3.053 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.242 3.798 -2.024 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -3.406 6.468 -3.527 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.852 7.256 -4.167 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -7.072 4.810 -2.843 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -6.940 6.306 -3.773 1.00 0.00 H new ATOM 185 N SER A 11 0.130 3.529 1.690 1.00 0.00 N ATOM 186 CA SER A 11 0.436 4.261 2.908 1.00 0.00 C ATOM 187 C SER A 11 1.653 5.160 2.685 1.00 0.00 C ATOM 188 O SER A 11 1.914 6.066 3.476 1.00 0.00 O ATOM 189 CB SER A 11 0.688 3.306 4.076 1.00 0.00 C ATOM 190 OG SER A 11 1.160 3.991 5.233 1.00 0.00 O ATOM 0 H SER A 11 0.406 2.547 1.702 1.00 0.00 H new ATOM 0 HA SER A 11 -0.424 4.881 3.161 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.234 2.778 4.318 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.417 2.553 3.778 1.00 0.00 H new ATOM 0 HG SER A 11 1.507 4.870 4.974 1.00 0.00 H new ATOM 196 N MET A 12 2.367 4.878 1.605 1.00 0.00 N ATOM 197 CA MET A 12 3.552 5.652 1.269 1.00 0.00 C ATOM 198 C MET A 12 3.185 6.879 0.432 1.00 0.00 C ATOM 199 O MET A 12 4.002 7.782 0.260 1.00 0.00 O ATOM 200 CB MET A 12 4.529 4.772 0.486 1.00 0.00 C ATOM 201 CG MET A 12 5.837 4.585 1.257 1.00 0.00 C ATOM 202 SD MET A 12 6.780 3.247 0.546 1.00 0.00 S ATOM 203 CE MET A 12 8.341 3.491 1.376 1.00 0.00 C ATOM 0 H MET A 12 2.149 4.126 0.952 1.00 0.00 H new ATOM 0 HA MET A 12 4.017 5.993 2.194 1.00 0.00 H new ATOM 0 HB2 MET A 12 4.074 3.800 0.293 1.00 0.00 H new ATOM 0 HB3 MET A 12 4.736 5.225 -0.483 1.00 0.00 H new ATOM 0 HG2 MET A 12 6.420 5.506 1.230 1.00 0.00 H new ATOM 0 HG3 MET A 12 5.624 4.374 2.305 1.00 0.00 H new ATOM 0 HE1 MET A 12 9.051 2.734 1.045 1.00 0.00 H new ATOM 0 HE2 MET A 12 8.729 4.481 1.138 1.00 0.00 H new ATOM 0 HE3 MET A 12 8.197 3.407 2.453 1.00 0.00 H new ATOM 213 N PHE A 13 1.958 6.871 -0.066 1.00 0.00 N ATOM 214 CA PHE A 13 1.474 7.974 -0.881 1.00 0.00 C ATOM 215 C PHE A 13 1.390 9.265 -0.063 1.00 0.00 C ATOM 216 O PHE A 13 1.900 10.302 -0.481 1.00 0.00 O ATOM 217 CB PHE A 13 0.071 7.594 -1.358 1.00 0.00 C ATOM 218 CG PHE A 13 -0.101 7.632 -2.878 1.00 0.00 C ATOM 219 CD1 PHE A 13 0.645 6.812 -3.667 1.00 0.00 C ATOM 220 CD2 PHE A 13 -0.997 8.486 -3.440 1.00 0.00 C ATOM 221 CE1 PHE A 13 0.486 6.848 -5.078 1.00 0.00 C ATOM 222 CE2 PHE A 13 -1.157 8.521 -4.851 1.00 0.00 C ATOM 223 CZ PHE A 13 -0.412 7.702 -5.640 1.00 0.00 C ATOM 0 H PHE A 13 1.284 6.119 0.078 1.00 0.00 H new ATOM 0 HA PHE A 13 2.154 8.148 -1.715 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -0.164 6.591 -1.001 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.652 8.272 -0.904 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.358 6.134 -3.221 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.587 9.138 -2.813 1.00 0.00 H new ATOM 0 HE1 PHE A 13 1.078 6.198 -5.705 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.870 9.198 -5.297 1.00 0.00 H new ATOM 0 HZ PHE A 13 -0.533 7.729 -6.713 1.00 0.00 H new ATOM 233 N PRO A 14 0.727 9.153 1.119 1.00 0.00 N ATOM 234 CA PRO A 14 0.570 10.299 1.999 1.00 0.00 C ATOM 235 C PRO A 14 1.879 10.618 2.724 1.00 0.00 C ATOM 236 O PRO A 14 2.087 11.744 3.171 1.00 0.00 O ATOM 237 CB PRO A 14 -0.556 9.916 2.946 1.00 0.00 C ATOM 238 CG PRO A 14 -0.673 8.403 2.864 1.00 0.00 C ATOM 239 CD PRO A 14 0.111 7.941 1.647 1.00 0.00 C ATOM 0 HA PRO A 14 0.325 11.214 1.459 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.336 10.236 3.964 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.491 10.396 2.656 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.281 7.940 3.769 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.718 8.105 2.781 1.00 0.00 H new ATOM 0 HD2 PRO A 14 0.864 7.201 1.919 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.542 7.475 0.909 1.00 0.00 H new ATOM 247 N SER A 15 2.727 9.604 2.818 1.00 0.00 N ATOM 248 CA SER A 15 4.010 9.761 3.482 1.00 0.00 C ATOM 249 C SER A 15 5.046 10.306 2.495 1.00 0.00 C ATOM 250 O SER A 15 6.026 10.929 2.901 1.00 0.00 O ATOM 251 CB SER A 15 4.489 8.435 4.075 1.00 0.00 C ATOM 252 OG SER A 15 4.729 8.534 5.477 1.00 0.00 O ATOM 0 H SER A 15 2.551 8.671 2.446 1.00 0.00 H new ATOM 0 HA SER A 15 3.887 10.471 4.300 1.00 0.00 H new ATOM 0 HB2 SER A 15 3.742 7.663 3.888 1.00 0.00 H new ATOM 0 HB3 SER A 15 5.404 8.122 3.572 1.00 0.00 H new ATOM 0 HG SER A 15 5.032 7.667 5.819 1.00 0.00 H new ATOM 258 N SER A 16 4.792 10.053 1.220 1.00 0.00 N ATOM 259 CA SER A 16 5.690 10.510 0.173 1.00 0.00 C ATOM 260 C SER A 16 5.681 12.039 0.109 1.00 0.00 C ATOM 261 O SER A 16 6.547 12.642 -0.525 1.00 0.00 O ATOM 262 CB SER A 16 5.300 9.920 -1.183 1.00 0.00 C ATOM 263 OG SER A 16 6.013 10.530 -2.255 1.00 0.00 O ATOM 0 H SER A 16 3.977 9.537 0.888 1.00 0.00 H new ATOM 0 HA SER A 16 6.697 10.168 0.411 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.495 8.848 -1.182 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.229 10.049 -1.340 1.00 0.00 H new ATOM 0 HG SER A 16 6.402 11.376 -1.950 1.00 0.00 H new ATOM 269 N GLU A 17 4.695 12.623 0.772 1.00 0.00 N ATOM 270 CA GLU A 17 4.564 14.070 0.798 1.00 0.00 C ATOM 271 C GLU A 17 5.448 14.664 1.896 1.00 0.00 C ATOM 272 O GLU A 17 6.268 13.961 2.486 1.00 0.00 O ATOM 273 CB GLU A 17 3.102 14.484 0.987 1.00 0.00 C ATOM 274 CG GLU A 17 2.644 15.409 -0.143 1.00 0.00 C ATOM 275 CD GLU A 17 2.726 16.876 0.283 1.00 0.00 C ATOM 276 OE1 GLU A 17 3.562 17.232 1.127 1.00 0.00 O ATOM 277 OE2 GLU A 17 1.880 17.659 -0.296 1.00 0.00 O ATOM 0 H GLU A 17 3.978 12.121 1.296 1.00 0.00 H new ATOM 0 HA GLU A 17 4.898 14.463 -0.162 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.470 13.597 1.014 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.984 14.989 1.946 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.265 15.247 -1.024 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.620 15.165 -0.425 1.00 0.00 H new