USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 88 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 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 91 N SER A 7 28.467 18.372 22.906 1.00 0.00 N ATOM 92 CA SER A 7 29.231 17.441 23.743 1.00 0.00 C ATOM 93 C SER A 7 29.902 18.181 24.920 1.00 0.00 C ATOM 94 O SER A 7 31.114 18.097 25.149 1.00 0.00 O ATOM 95 CB SER A 7 30.212 16.683 22.839 1.00 0.00 C ATOM 96 OG SER A 7 30.611 15.453 23.408 1.00 0.00 O ATOM 0 HA SER A 7 28.576 16.707 24.213 1.00 0.00 H new ATOM 0 HB2 SER A 7 29.746 16.501 21.871 1.00 0.00 H new ATOM 0 HB3 SER A 7 31.091 17.302 22.659 1.00 0.00 H new ATOM 0 HG SER A 7 31.234 14.999 22.803 1.00 0.00 H new ATOM 102 N ILE A 8 29.106 18.980 25.643 1.00 0.00 N ATOM 103 CA ILE A 8 29.535 19.828 26.769 1.00 0.00 C ATOM 104 C ILE A 8 28.906 19.286 28.072 1.00 0.00 C ATOM 105 O ILE A 8 27.696 19.018 28.089 1.00 0.00 O ATOM 106 CB ILE A 8 29.173 21.321 26.537 1.00 0.00 C ATOM 107 CG1 ILE A 8 29.658 21.833 25.157 1.00 0.00 C ATOM 108 CG2 ILE A 8 29.774 22.195 27.657 1.00 0.00 C ATOM 109 CD1 ILE A 8 29.368 23.318 24.889 1.00 0.00 C ATOM 0 H ILE A 8 28.107 19.058 25.454 1.00 0.00 H new ATOM 0 HA ILE A 8 30.621 19.788 26.851 1.00 0.00 H new ATOM 0 HB ILE A 8 28.086 21.395 26.555 1.00 0.00 H new ATOM 0 HG12 ILE A 8 30.732 21.666 25.079 1.00 0.00 H new ATOM 0 HG13 ILE A 8 29.185 21.237 24.376 1.00 0.00 H new ATOM 0 HG21 ILE A 8 29.513 23.239 27.483 1.00 0.00 H new ATOM 0 HG22 ILE A 8 29.375 21.877 28.620 1.00 0.00 H new ATOM 0 HG23 ILE A 8 30.859 22.087 27.660 1.00 0.00 H new ATOM 0 HD11 ILE A 8 29.741 23.589 23.902 1.00 0.00 H new ATOM 0 HD12 ILE A 8 28.293 23.492 24.931 1.00 0.00 H new ATOM 0 HD13 ILE A 8 29.864 23.928 25.644 1.00 0.00 H new ATOM 121 N PRO A 9 29.686 19.104 29.158 1.00 0.00 N ATOM 122 CA PRO A 9 29.178 18.593 30.434 1.00 0.00 C ATOM 123 C PRO A 9 28.268 19.608 31.160 1.00 0.00 C ATOM 124 O PRO A 9 28.299 20.801 30.845 1.00 0.00 O ATOM 125 CB PRO A 9 30.432 18.271 31.258 1.00 0.00 C ATOM 126 CG PRO A 9 31.466 19.263 30.736 1.00 0.00 C ATOM 127 CD PRO A 9 31.123 19.344 29.252 1.00 0.00 C ATOM 0 HA PRO A 9 28.546 17.718 30.284 1.00 0.00 H new ATOM 0 HB2 PRO A 9 30.255 18.401 32.326 1.00 0.00 H new ATOM 0 HB3 PRO A 9 30.755 17.240 31.111 1.00 0.00 H new ATOM 0 HG2 PRO A 9 31.382 20.233 31.226 1.00 0.00 H new ATOM 0 HG3 PRO A 9 32.485 18.911 30.899 1.00 0.00 H new ATOM 0 HD2 PRO A 9 31.383 20.321 28.844 1.00 0.00 H new ATOM 0 HD3 PRO A 9 31.681 18.601 28.681 1.00 0.00 H new ATOM 135 N PRO A 10 27.482 19.174 32.167 1.00 0.00 N ATOM 136 CA PRO A 10 26.593 20.033 32.955 1.00 0.00 C ATOM 137 C PRO A 10 27.353 20.998 33.894 1.00 0.00 C ATOM 138 O PRO A 10 27.406 20.808 35.113 1.00 0.00 O ATOM 139 CB PRO A 10 25.644 19.070 33.680 1.00 0.00 C ATOM 140 CG PRO A 10 26.474 17.800 33.841 1.00 0.00 C ATOM 141 CD PRO A 10 27.307 17.779 32.561 1.00 0.00 C ATOM 0 HA PRO A 10 26.033 20.721 32.322 1.00 0.00 H new ATOM 0 HB2 PRO A 10 25.329 19.468 34.645 1.00 0.00 H new ATOM 0 HB3 PRO A 10 24.739 18.887 33.100 1.00 0.00 H new ATOM 0 HG2 PRO A 10 27.101 17.836 34.732 1.00 0.00 H new ATOM 0 HG3 PRO A 10 25.845 16.914 33.930 1.00 0.00 H new ATOM 0 HD2 PRO A 10 28.271 17.299 32.731 1.00 0.00 H new ATOM 0 HD3 PRO A 10 26.803 17.213 31.777 1.00 0.00 H new ATOM 149 N GLU A 11 27.964 22.034 33.314 1.00 0.00 N ATOM 150 CA GLU A 11 28.651 23.141 34.003 1.00 0.00 C ATOM 151 C GLU A 11 28.323 24.508 33.382 1.00 0.00 C ATOM 152 O GLU A 11 27.889 25.410 34.098 1.00 0.00 O ATOM 153 CB GLU A 11 30.175 22.945 33.952 1.00 0.00 C ATOM 154 CG GLU A 11 30.695 21.906 34.948 1.00 0.00 C ATOM 155 CD GLU A 11 32.223 21.782 34.907 1.00 0.00 C ATOM 156 OE1 GLU A 11 32.936 22.792 34.698 1.00 0.00 O ATOM 157 OE2 GLU A 11 32.754 20.655 35.051 1.00 0.00 O ATOM 0 H GLU A 11 27.997 22.133 32.299 1.00 0.00 H new ATOM 0 HA GLU A 11 28.296 23.129 35.033 1.00 0.00 H new ATOM 0 HB2 GLU A 11 30.460 22.644 32.944 1.00 0.00 H new ATOM 0 HB3 GLU A 11 30.662 23.900 34.149 1.00 0.00 H new ATOM 0 HG2 GLU A 11 30.381 22.181 35.955 1.00 0.00 H new ATOM 0 HG3 GLU A 11 30.247 20.937 34.728 1.00 0.00 H new ATOM 164 N PHE A 12 28.493 24.654 32.061 1.00 0.00 N ATOM 165 CA PHE A 12 28.273 25.903 31.308 1.00 0.00 C ATOM 166 C PHE A 12 26.850 26.480 31.415 1.00 0.00 C ATOM 167 O PHE A 12 26.662 27.695 31.322 1.00 0.00 O ATOM 168 CB PHE A 12 28.636 25.671 29.830 1.00 0.00 C ATOM 169 CG PHE A 12 27.586 24.947 28.996 1.00 0.00 C ATOM 170 CD1 PHE A 12 27.212 23.621 29.292 1.00 0.00 C ATOM 171 CD2 PHE A 12 26.974 25.606 27.914 1.00 0.00 C ATOM 172 CE1 PHE A 12 26.234 22.966 28.525 1.00 0.00 C ATOM 173 CE2 PHE A 12 25.997 24.952 27.141 1.00 0.00 C ATOM 174 CZ PHE A 12 25.625 23.631 27.449 1.00 0.00 C ATOM 0 H PHE A 12 28.797 23.884 31.465 1.00 0.00 H new ATOM 0 HA PHE A 12 28.921 26.651 31.765 1.00 0.00 H new ATOM 0 HB2 PHE A 12 28.836 26.638 29.368 1.00 0.00 H new ATOM 0 HB3 PHE A 12 29.563 25.100 29.788 1.00 0.00 H new ATOM 0 HD1 PHE A 12 27.681 23.104 30.116 1.00 0.00 H new ATOM 0 HD2 PHE A 12 27.256 26.621 27.675 1.00 0.00 H new ATOM 0 HE1 PHE A 12 25.951 21.951 28.763 1.00 0.00 H new ATOM 0 HE2 PHE A 12 25.533 25.464 26.311 1.00 0.00 H new ATOM 0 HZ PHE A 12 24.872 23.129 26.859 1.00 0.00 H new ATOM 184 N LEU A 13 25.858 25.612 31.619 1.00 0.00 N ATOM 185 CA LEU A 13 24.432 25.894 31.786 1.00 0.00 C ATOM 186 C LEU A 13 23.790 24.756 32.596 1.00 0.00 C ATOM 187 O LEU A 13 24.348 23.660 32.704 1.00 0.00 O ATOM 188 CB LEU A 13 23.743 25.977 30.403 1.00 0.00 C ATOM 189 CG LEU A 13 23.892 27.295 29.623 1.00 0.00 C ATOM 190 CD1 LEU A 13 23.143 27.182 28.294 1.00 0.00 C ATOM 191 CD2 LEU A 13 23.299 28.475 30.393 1.00 0.00 C ATOM 0 H LEU A 13 26.047 24.611 31.676 1.00 0.00 H new ATOM 0 HA LEU A 13 24.311 26.844 32.306 1.00 0.00 H new ATOM 0 HB2 LEU A 13 24.133 25.171 29.782 1.00 0.00 H new ATOM 0 HB3 LEU A 13 22.679 25.785 30.543 1.00 0.00 H new ATOM 0 HG LEU A 13 24.957 27.468 29.468 1.00 0.00 H new ATOM 0 HD11 LEU A 13 23.246 28.114 27.738 1.00 0.00 H new ATOM 0 HD12 LEU A 13 23.561 26.363 27.709 1.00 0.00 H new ATOM 0 HD13 LEU A 13 22.088 26.989 28.486 1.00 0.00 H new ATOM 0 HD21 LEU A 13 23.423 29.388 29.811 1.00 0.00 H new ATOM 0 HD22 LEU A 13 22.238 28.298 30.569 1.00 0.00 H new ATOM 0 HD23 LEU A 13 23.813 28.581 31.348 1.00 0.00 H new ATOM 203 N PHE A 14 22.581 24.997 33.107 1.00 0.00 N ATOM 204 CA PHE A 14 21.812 24.071 33.955 1.00 0.00 C ATOM 205 C PHE A 14 20.458 23.672 33.330 1.00 0.00 C ATOM 206 O PHE A 14 19.474 23.452 34.042 1.00 0.00 O ATOM 207 CB PHE A 14 21.659 24.698 35.354 1.00 0.00 C ATOM 208 CG PHE A 14 22.968 24.948 36.081 1.00 0.00 C ATOM 209 CD1 PHE A 14 23.699 23.865 36.602 1.00 0.00 C ATOM 210 CD2 PHE A 14 23.448 26.259 36.263 1.00 0.00 C ATOM 211 CE1 PHE A 14 24.893 24.086 37.310 1.00 0.00 C ATOM 212 CE2 PHE A 14 24.638 26.483 36.977 1.00 0.00 C ATOM 213 CZ PHE A 14 25.361 25.397 37.501 1.00 0.00 C ATOM 0 H PHE A 14 22.088 25.874 32.938 1.00 0.00 H new ATOM 0 HA PHE A 14 22.360 23.133 34.043 1.00 0.00 H new ATOM 0 HB2 PHE A 14 21.126 25.644 35.258 1.00 0.00 H new ATOM 0 HB3 PHE A 14 21.038 24.043 35.965 1.00 0.00 H new ATOM 0 HD1 PHE A 14 23.340 22.857 36.457 1.00 0.00 H new ATOM 0 HD2 PHE A 14 22.900 27.095 35.853 1.00 0.00 H new ATOM 0 HE1 PHE A 14 25.450 23.250 37.706 1.00 0.00 H new ATOM 0 HE2 PHE A 14 24.997 27.491 37.123 1.00 0.00 H new ATOM 0 HZ PHE A 14 26.275 25.570 38.050 1.00 0.00 H new ATOM 223 N GLY A 15 20.356 23.633 31.995 1.00 0.00 N ATOM 224 CA GLY A 15 19.093 23.359 31.294 1.00 0.00 C ATOM 225 C GLY A 15 18.072 24.500 31.397 1.00 0.00 C ATOM 226 O GLY A 15 16.866 24.251 31.344 1.00 0.00 O ATOM 0 H GLY A 15 21.146 23.790 31.370 1.00 0.00 H new ATOM 0 HA2 GLY A 15 19.305 23.167 30.242 1.00 0.00 H new ATOM 0 HA3 GLY A 15 18.651 22.450 31.701 1.00 0.00 H new ATOM 230 N LYS A 16 18.550 25.739 31.591 1.00 0.00 N ATOM 231 CA LYS A 16 17.724 26.952 31.693 1.00 0.00 C ATOM 232 C LYS A 16 16.809 27.135 30.465 1.00 0.00 C ATOM 233 O LYS A 16 17.198 26.736 29.359 1.00 0.00 O ATOM 234 CB LYS A 16 18.628 28.190 31.883 1.00 0.00 C ATOM 235 CG LYS A 16 19.170 28.395 33.310 1.00 0.00 C ATOM 236 CD LYS A 16 18.056 28.662 34.333 1.00 0.00 C ATOM 237 CE LYS A 16 18.582 29.178 35.676 1.00 0.00 C ATOM 238 NZ LYS A 16 17.505 29.129 36.691 1.00 0.00 N ATOM 0 H LYS A 16 19.548 25.930 31.684 1.00 0.00 H new ATOM 0 HA LYS A 16 17.076 26.840 32.562 1.00 0.00 H new ATOM 0 HB2 LYS A 16 19.473 28.111 31.199 1.00 0.00 H new ATOM 0 HB3 LYS A 16 18.066 29.078 31.594 1.00 0.00 H new ATOM 0 HG2 LYS A 16 19.731 27.511 33.612 1.00 0.00 H new ATOM 0 HG3 LYS A 16 19.869 29.232 33.313 1.00 0.00 H new ATOM 0 HD2 LYS A 16 17.358 29.390 33.919 1.00 0.00 H new ATOM 0 HD3 LYS A 16 17.495 27.742 34.499 1.00 0.00 H new ATOM 0 HE2 LYS A 16 19.428 28.573 36.002 1.00 0.00 H new ATOM 0 HE3 LYS A 16 18.944 30.200 35.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 17.868 29.480 37.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 16.710 29.724 36.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 17.179 28.148 36.804 1.00 0.00 H new ATOM 252 N PRO A 17 15.631 27.773 30.629 1.00 0.00 N ATOM 253 CA PRO A 17 14.725 28.064 29.522 1.00 0.00 C ATOM 254 C PRO A 17 15.412 28.988 28.509 1.00 0.00 C ATOM 255 O PRO A 17 15.987 30.016 28.880 1.00 0.00 O ATOM 256 CB PRO A 17 13.477 28.687 30.156 1.00 0.00 C ATOM 257 CG PRO A 17 13.992 29.301 31.453 1.00 0.00 C ATOM 258 CD PRO A 17 15.104 28.340 31.866 1.00 0.00 C ATOM 0 HA PRO A 17 14.446 27.173 28.959 1.00 0.00 H new ATOM 0 HB2 PRO A 17 13.033 29.441 29.506 1.00 0.00 H new ATOM 0 HB3 PRO A 17 12.709 27.937 30.346 1.00 0.00 H new ATOM 0 HG2 PRO A 17 14.368 30.313 31.300 1.00 0.00 H new ATOM 0 HG3 PRO A 17 13.210 29.363 32.209 1.00 0.00 H new ATOM 0 HD2 PRO A 17 15.885 28.862 32.419 1.00 0.00 H new ATOM 0 HD3 PRO A 17 14.720 27.558 32.520 1.00 0.00 H new