USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 113 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 Set 1.1: A 421 CYS SG : rot 180:sc= 0 USER MOD Set 1.2: A 422 THR OG1 : rot 180:sc= 0 USER MOD Single : A 413 TYR OH : rot 41:sc= 1.56 USER MOD ----------------------------------------------------------------- ATOM 27 N ALA A 409 -4.581 -1.833 0.166 1.00 0.00 N ATOM 28 CA ALA A 409 -3.732 -1.323 1.295 1.00 0.00 C ATOM 29 C ALA A 409 -4.525 -1.398 2.633 1.00 0.00 C ATOM 30 O ALA A 409 -5.602 -0.825 2.738 1.00 0.00 O ATOM 31 CB ALA A 409 -3.310 0.124 0.985 1.00 0.00 C ATOM 0 HA ALA A 409 -2.839 -1.939 1.400 1.00 0.00 H new ATOM 0 HB1 ALA A 409 -2.693 0.505 1.798 1.00 0.00 H new ATOM 0 HB2 ALA A 409 -2.740 0.146 0.056 1.00 0.00 H new ATOM 0 HB3 ALA A 409 -4.198 0.748 0.881 1.00 0.00 H new ATOM 37 N PRO A 410 -3.969 -2.119 3.621 1.00 0.00 N ATOM 38 CA PRO A 410 -4.606 -2.299 4.967 1.00 0.00 C ATOM 39 C PRO A 410 -4.563 -1.015 5.838 1.00 0.00 C ATOM 40 O PRO A 410 -4.195 0.059 5.378 1.00 0.00 O ATOM 41 CB PRO A 410 -3.780 -3.435 5.599 1.00 0.00 C ATOM 42 CG PRO A 410 -2.420 -3.452 4.868 1.00 0.00 C ATOM 43 CD PRO A 410 -2.658 -2.814 3.492 1.00 0.00 C ATOM 0 HA PRO A 410 -5.669 -2.525 4.887 1.00 0.00 H new ATOM 0 HB2 PRO A 410 -3.643 -3.267 6.667 1.00 0.00 H new ATOM 0 HB3 PRO A 410 -4.290 -4.392 5.490 1.00 0.00 H new ATOM 0 HG2 PRO A 410 -1.670 -2.895 5.430 1.00 0.00 H new ATOM 0 HG3 PRO A 410 -2.048 -4.471 4.764 1.00 0.00 H new ATOM 0 HD2 PRO A 410 -1.862 -2.114 3.237 1.00 0.00 H new ATOM 0 HD3 PRO A 410 -2.685 -3.568 2.705 1.00 0.00 H new ATOM 51 N GLU A 411 -4.965 -1.143 7.101 1.00 0.00 N ATOM 52 CA GLU A 411 -4.990 0.022 8.067 1.00 0.00 C ATOM 53 C GLU A 411 -3.577 0.622 8.218 1.00 0.00 C ATOM 54 O GLU A 411 -2.605 -0.096 8.436 1.00 0.00 O ATOM 55 CB GLU A 411 -5.498 -0.462 9.431 1.00 0.00 C ATOM 56 CG GLU A 411 -6.998 -0.811 9.335 1.00 0.00 C ATOM 57 CD GLU A 411 -7.189 -2.339 9.354 1.00 0.00 C ATOM 58 OE1 GLU A 411 -7.135 -2.940 8.288 1.00 0.00 O ATOM 59 OE2 GLU A 411 -7.389 -2.881 10.429 1.00 0.00 O ATOM 0 H GLU A 411 -5.282 -2.024 7.505 1.00 0.00 H new ATOM 0 HA GLU A 411 -5.656 0.793 7.680 1.00 0.00 H new ATOM 0 HB2 GLU A 411 -4.931 -1.336 9.751 1.00 0.00 H new ATOM 0 HB3 GLU A 411 -5.342 0.312 10.183 1.00 0.00 H new ATOM 0 HG2 GLU A 411 -7.538 -0.359 10.167 1.00 0.00 H new ATOM 0 HG3 GLU A 411 -7.418 -0.396 8.419 1.00 0.00 H new ATOM 66 N GLY A 412 -3.462 1.937 8.055 1.00 0.00 N ATOM 67 CA GLY A 412 -2.120 2.629 8.130 1.00 0.00 C ATOM 68 C GLY A 412 -1.388 2.560 6.759 1.00 0.00 C ATOM 69 O GLY A 412 -0.332 3.152 6.604 1.00 0.00 O ATOM 0 H GLY A 412 -4.249 2.560 7.872 1.00 0.00 H new ATOM 0 HA2 GLY A 412 -2.258 3.670 8.422 1.00 0.00 H new ATOM 0 HA3 GLY A 412 -1.506 2.161 8.899 1.00 0.00 H new ATOM 73 N TYR A 413 -1.947 1.844 5.780 1.00 0.00 N ATOM 74 CA TYR A 413 -1.327 1.708 4.421 1.00 0.00 C ATOM 75 C TYR A 413 -2.095 2.583 3.409 1.00 0.00 C ATOM 76 O TYR A 413 -3.323 2.624 3.425 1.00 0.00 O ATOM 77 CB TYR A 413 -1.443 0.247 3.988 1.00 0.00 C ATOM 78 CG TYR A 413 -0.118 -0.265 3.506 1.00 0.00 C ATOM 79 CD1 TYR A 413 0.763 -0.837 4.415 1.00 0.00 C ATOM 80 CD2 TYR A 413 0.212 -0.194 2.153 1.00 0.00 C ATOM 81 CE1 TYR A 413 1.982 -1.346 3.977 1.00 0.00 C ATOM 82 CE2 TYR A 413 1.432 -0.694 1.709 1.00 0.00 C ATOM 83 CZ TYR A 413 2.322 -1.276 2.619 1.00 0.00 C ATOM 84 OH TYR A 413 3.532 -1.777 2.177 1.00 0.00 O ATOM 0 H TYR A 413 -2.829 1.342 5.884 1.00 0.00 H new ATOM 0 HA TYR A 413 -0.284 2.023 4.456 1.00 0.00 H new ATOM 0 HB2 TYR A 413 -1.792 -0.360 4.824 1.00 0.00 H new ATOM 0 HB3 TYR A 413 -2.185 0.154 3.195 1.00 0.00 H new ATOM 0 HD1 TYR A 413 0.502 -0.887 5.462 1.00 0.00 H new ATOM 0 HD2 TYR A 413 -0.479 0.249 1.451 1.00 0.00 H new ATOM 0 HE1 TYR A 413 2.665 -1.795 4.683 1.00 0.00 H new ATOM 0 HE2 TYR A 413 1.692 -0.633 0.663 1.00 0.00 H new ATOM 0 HH TYR A 413 3.722 -2.624 2.633 1.00 0.00 H new ATOM 94 N ILE A 414 -1.382 3.261 2.520 1.00 0.00 N ATOM 95 CA ILE A 414 -2.054 4.132 1.478 1.00 0.00 C ATOM 96 C ILE A 414 -1.026 4.657 0.453 1.00 0.00 C ATOM 97 O ILE A 414 -0.254 5.568 0.737 1.00 0.00 O ATOM 98 CB ILE A 414 -2.830 5.318 2.160 1.00 0.00 C ATOM 99 CG1 ILE A 414 -3.186 6.436 1.144 1.00 0.00 C ATOM 100 CG2 ILE A 414 -1.992 5.944 3.287 1.00 0.00 C ATOM 101 CD1 ILE A 414 -4.082 5.897 0.021 1.00 0.00 C ATOM 0 H ILE A 414 -0.363 3.248 2.472 1.00 0.00 H new ATOM 0 HA ILE A 414 -2.779 3.521 0.940 1.00 0.00 H new ATOM 0 HB ILE A 414 -3.749 4.894 2.564 1.00 0.00 H new ATOM 0 HG12 ILE A 414 -3.694 7.251 1.659 1.00 0.00 H new ATOM 0 HG13 ILE A 414 -2.272 6.849 0.718 1.00 0.00 H new ATOM 0 HG21 ILE A 414 -2.549 6.762 3.744 1.00 0.00 H new ATOM 0 HG22 ILE A 414 -1.774 5.188 4.041 1.00 0.00 H new ATOM 0 HG23 ILE A 414 -1.058 6.327 2.876 1.00 0.00 H new ATOM 0 HD11 ILE A 414 -4.316 6.702 -0.676 1.00 0.00 H new ATOM 0 HD12 ILE A 414 -3.562 5.098 -0.508 1.00 0.00 H new ATOM 0 HD13 ILE A 414 -5.006 5.507 0.448 1.00 0.00 H new ATOM 113 N LEU A 415 -1.043 4.098 -0.752 1.00 0.00 N ATOM 114 CA LEU A 415 -0.122 4.576 -1.834 1.00 0.00 C ATOM 115 C LEU A 415 -0.944 5.428 -2.811 1.00 0.00 C ATOM 116 O LEU A 415 -1.695 4.914 -3.644 1.00 0.00 O ATOM 117 CB LEU A 415 0.517 3.412 -2.589 1.00 0.00 C ATOM 118 CG LEU A 415 1.771 2.876 -1.868 1.00 0.00 C ATOM 119 CD1 LEU A 415 2.859 3.956 -1.823 1.00 0.00 C ATOM 120 CD2 LEU A 415 1.433 2.431 -0.434 1.00 0.00 C ATOM 0 H LEU A 415 -1.659 3.332 -1.022 1.00 0.00 H new ATOM 0 HA LEU A 415 0.684 5.155 -1.383 1.00 0.00 H new ATOM 0 HB2 LEU A 415 -0.210 2.608 -2.698 1.00 0.00 H new ATOM 0 HB3 LEU A 415 0.787 3.736 -3.594 1.00 0.00 H new ATOM 0 HG LEU A 415 2.136 2.014 -2.426 1.00 0.00 H new ATOM 0 HD11 LEU A 415 3.739 3.565 -1.312 1.00 0.00 H new ATOM 0 HD12 LEU A 415 3.128 4.244 -2.839 1.00 0.00 H new ATOM 0 HD13 LEU A 415 2.485 4.828 -1.286 1.00 0.00 H new ATOM 0 HD21 LEU A 415 2.334 2.057 0.053 1.00 0.00 H new ATOM 0 HD22 LEU A 415 1.042 3.280 0.128 1.00 0.00 H new ATOM 0 HD23 LEU A 415 0.683 1.641 -0.466 1.00 0.00 H new ATOM 132 N ASP A 416 -0.793 6.727 -2.701 1.00 0.00 N ATOM 133 CA ASP A 416 -1.534 7.699 -3.581 1.00 0.00 C ATOM 134 C ASP A 416 -1.082 7.569 -5.059 1.00 0.00 C ATOM 135 O ASP A 416 -1.809 7.969 -5.959 1.00 0.00 O ATOM 136 CB ASP A 416 -1.289 9.129 -3.063 1.00 0.00 C ATOM 137 CG ASP A 416 -1.797 9.262 -1.614 1.00 0.00 C ATOM 138 OD1 ASP A 416 -2.961 9.583 -1.439 1.00 0.00 O ATOM 139 OD2 ASP A 416 -1.009 9.039 -0.706 1.00 0.00 O ATOM 0 H ASP A 416 -0.173 7.168 -2.022 1.00 0.00 H new ATOM 0 HA ASP A 416 -2.600 7.474 -3.544 1.00 0.00 H new ATOM 0 HB2 ASP A 416 -0.225 9.363 -3.106 1.00 0.00 H new ATOM 0 HB3 ASP A 416 -1.800 9.848 -3.703 1.00 0.00 H new ATOM 144 N ASP A 417 0.094 6.986 -5.305 1.00 0.00 N ATOM 145 CA ASP A 417 0.611 6.781 -6.710 1.00 0.00 C ATOM 146 C ASP A 417 -0.314 5.813 -7.494 1.00 0.00 C ATOM 147 O ASP A 417 -0.395 5.897 -8.713 1.00 0.00 O ATOM 148 CB ASP A 417 2.039 6.181 -6.664 1.00 0.00 C ATOM 149 CG ASP A 417 2.940 6.967 -5.692 1.00 0.00 C ATOM 150 OD1 ASP A 417 3.546 7.934 -6.121 1.00 0.00 O ATOM 151 OD2 ASP A 417 3.004 6.581 -4.531 1.00 0.00 O ATOM 0 H ASP A 417 0.719 6.642 -4.576 1.00 0.00 H new ATOM 0 HA ASP A 417 0.630 7.748 -7.212 1.00 0.00 H new ATOM 0 HB2 ASP A 417 1.988 5.137 -6.354 1.00 0.00 H new ATOM 0 HB3 ASP A 417 2.476 6.196 -7.663 1.00 0.00 H new ATOM 156 N GLY A 418 -1.003 4.902 -6.801 1.00 0.00 N ATOM 157 CA GLY A 418 -1.924 3.921 -7.488 1.00 0.00 C ATOM 158 C GLY A 418 -2.099 2.650 -6.635 1.00 0.00 C ATOM 159 O GLY A 418 -3.202 2.141 -6.521 1.00 0.00 O ATOM 0 H GLY A 418 -0.960 4.803 -5.787 1.00 0.00 H new ATOM 0 HA2 GLY A 418 -2.895 4.386 -7.661 1.00 0.00 H new ATOM 0 HA3 GLY A 418 -1.519 3.657 -8.465 1.00 0.00 H new ATOM 163 N PHE A 419 -1.011 2.152 -6.037 1.00 0.00 N ATOM 164 CA PHE A 419 -1.034 0.919 -5.169 1.00 0.00 C ATOM 165 C PHE A 419 -1.258 -0.382 -5.971 1.00 0.00 C ATOM 166 O PHE A 419 -1.947 -0.415 -6.984 1.00 0.00 O ATOM 167 CB PHE A 419 -2.108 1.028 -4.068 1.00 0.00 C ATOM 168 CG PHE A 419 -1.823 -0.043 -3.048 1.00 0.00 C ATOM 169 CD1 PHE A 419 -0.716 0.093 -2.224 1.00 0.00 C ATOM 170 CD2 PHE A 419 -2.620 -1.188 -2.974 1.00 0.00 C ATOM 171 CE1 PHE A 419 -0.400 -0.899 -1.312 1.00 0.00 C ATOM 172 CE2 PHE A 419 -2.301 -2.194 -2.062 1.00 0.00 C ATOM 173 CZ PHE A 419 -1.190 -2.049 -1.225 1.00 0.00 C ATOM 0 H PHE A 419 -0.086 2.572 -6.126 1.00 0.00 H new ATOM 0 HA PHE A 419 -0.045 0.864 -4.713 1.00 0.00 H new ATOM 0 HB2 PHE A 419 -2.083 2.014 -3.605 1.00 0.00 H new ATOM 0 HB3 PHE A 419 -3.104 0.899 -4.491 1.00 0.00 H new ATOM 0 HD1 PHE A 419 -0.098 0.976 -2.294 1.00 0.00 H new ATOM 0 HD2 PHE A 419 -3.479 -1.294 -3.620 1.00 0.00 H new ATOM 0 HE1 PHE A 419 0.458 -0.784 -0.667 1.00 0.00 H new ATOM 0 HE2 PHE A 419 -2.911 -3.083 -2.002 1.00 0.00 H new ATOM 0 HZ PHE A 419 -0.943 -2.823 -0.514 1.00 0.00 H new ATOM 183 N ILE A 420 -0.666 -1.460 -5.472 1.00 0.00 N ATOM 184 CA ILE A 420 -0.791 -2.819 -6.105 1.00 0.00 C ATOM 185 C ILE A 420 -0.843 -3.875 -4.982 1.00 0.00 C ATOM 186 O ILE A 420 -1.837 -4.567 -4.822 1.00 0.00 O ATOM 187 CB ILE A 420 0.416 -3.142 -7.036 1.00 0.00 C ATOM 188 CG1 ILE A 420 1.181 -1.877 -7.476 1.00 0.00 C ATOM 189 CG2 ILE A 420 -0.094 -3.875 -8.279 1.00 0.00 C ATOM 190 CD1 ILE A 420 2.198 -1.494 -6.393 1.00 0.00 C ATOM 0 H ILE A 420 -0.089 -1.446 -4.631 1.00 0.00 H new ATOM 0 HA ILE A 420 -1.697 -2.832 -6.711 1.00 0.00 H new ATOM 0 HB ILE A 420 1.109 -3.764 -6.469 1.00 0.00 H new ATOM 0 HG12 ILE A 420 1.691 -2.058 -8.422 1.00 0.00 H new ATOM 0 HG13 ILE A 420 0.483 -1.056 -7.642 1.00 0.00 H new ATOM 0 HG21 ILE A 420 0.745 -4.105 -8.936 1.00 0.00 H new ATOM 0 HG22 ILE A 420 -0.585 -4.801 -7.980 1.00 0.00 H new ATOM 0 HG23 ILE A 420 -0.806 -3.242 -8.808 1.00 0.00 H new ATOM 0 HD11 ILE A 420 2.740 -0.600 -6.702 1.00 0.00 H new ATOM 0 HD12 ILE A 420 1.676 -1.296 -5.457 1.00 0.00 H new ATOM 0 HD13 ILE A 420 2.902 -2.313 -6.249 1.00 0.00 H new ATOM 202 N CYS A 421 0.239 -3.983 -4.212 1.00 0.00 N ATOM 203 CA CYS A 421 0.345 -4.973 -3.076 1.00 0.00 C ATOM 204 C CYS A 421 1.710 -4.781 -2.372 1.00 0.00 C ATOM 205 O CYS A 421 2.736 -5.227 -2.873 1.00 0.00 O ATOM 206 CB CYS A 421 0.242 -6.413 -3.618 1.00 0.00 C ATOM 207 SG CYS A 421 -0.067 -7.555 -2.247 1.00 0.00 S ATOM 0 H CYS A 421 1.072 -3.407 -4.334 1.00 0.00 H new ATOM 0 HA CYS A 421 -0.467 -4.805 -2.369 1.00 0.00 H new ATOM 0 HB2 CYS A 421 -0.563 -6.481 -4.350 1.00 0.00 H new ATOM 0 HB3 CYS A 421 1.164 -6.686 -4.132 1.00 0.00 H new ATOM 0 HG CYS A 421 -0.156 -8.769 -2.705 1.00 0.00 H new ATOM 212 N THR A 422 1.713 -4.100 -1.226 1.00 0.00 N ATOM 213 CA THR A 422 2.981 -3.814 -0.435 1.00 0.00 C ATOM 214 C THR A 422 3.842 -2.777 -1.189 1.00 0.00 C ATOM 215 O THR A 422 4.267 -3.006 -2.314 1.00 0.00 O ATOM 216 CB THR A 422 3.806 -5.099 -0.171 1.00 0.00 C ATOM 217 OG1 THR A 422 2.949 -6.152 0.263 1.00 0.00 O ATOM 218 CG2 THR A 422 4.841 -4.819 0.919 1.00 0.00 C ATOM 0 H THR A 422 0.868 -3.722 -0.798 1.00 0.00 H new ATOM 0 HA THR A 422 2.684 -3.414 0.534 1.00 0.00 H new ATOM 0 HB THR A 422 4.304 -5.397 -1.094 1.00 0.00 H new ATOM 0 HG1 THR A 422 3.480 -6.960 0.425 1.00 0.00 H new ATOM 0 HG21 THR A 422 5.424 -5.721 1.108 1.00 0.00 H new ATOM 0 HG22 THR A 422 5.506 -4.019 0.593 1.00 0.00 H new ATOM 0 HG23 THR A 422 4.333 -4.517 1.835 1.00 0.00 H new ATOM 226 N ASP A 423 4.074 -1.629 -0.566 1.00 0.00 N ATOM 227 CA ASP A 423 4.876 -0.529 -1.209 1.00 0.00 C ATOM 228 C ASP A 423 5.664 0.275 -0.154 1.00 0.00 C ATOM 229 O ASP A 423 6.869 0.448 -0.278 1.00 0.00 O ATOM 230 CB ASP A 423 3.911 0.423 -1.942 1.00 0.00 C ATOM 231 CG ASP A 423 3.330 -0.235 -3.205 1.00 0.00 C ATOM 232 OD1 ASP A 423 3.962 -0.140 -4.240 1.00 0.00 O ATOM 233 OD2 ASP A 423 2.248 -0.802 -3.116 1.00 0.00 O ATOM 0 H ASP A 423 3.735 -1.411 0.371 1.00 0.00 H new ATOM 0 HA ASP A 423 5.586 -0.976 -1.905 1.00 0.00 H new ATOM 0 HB2 ASP A 423 3.100 0.709 -1.272 1.00 0.00 H new ATOM 0 HB3 ASP A 423 4.437 1.338 -2.215 1.00 0.00 H new ATOM 238 N ILE A 424 4.978 0.788 0.861 1.00 0.00 N ATOM 239 CA ILE A 424 5.648 1.625 1.934 1.00 0.00 C ATOM 240 C ILE A 424 6.340 0.746 3.006 1.00 0.00 C ATOM 241 O ILE A 424 7.332 1.169 3.585 1.00 0.00 O ATOM 242 CB ILE A 424 4.616 2.576 2.587 1.00 0.00 C ATOM 243 CG1 ILE A 424 3.427 1.789 3.180 1.00 0.00 C ATOM 244 CG2 ILE A 424 4.094 3.551 1.524 1.00 0.00 C ATOM 245 CD1 ILE A 424 2.852 2.541 4.382 1.00 0.00 C ATOM 0 H ILE A 424 3.974 0.661 0.992 1.00 0.00 H new ATOM 0 HA ILE A 424 6.427 2.219 1.456 1.00 0.00 H new ATOM 0 HB ILE A 424 5.107 3.117 3.396 1.00 0.00 H new ATOM 0 HG12 ILE A 424 2.655 1.653 2.422 1.00 0.00 H new ATOM 0 HG13 ILE A 424 3.753 0.795 3.484 1.00 0.00 H new ATOM 0 HG21 ILE A 424 3.366 4.225 1.975 1.00 0.00 H new ATOM 0 HG22 ILE A 424 4.925 4.131 1.122 1.00 0.00 H new ATOM 0 HG23 ILE A 424 3.619 2.991 0.718 1.00 0.00 H new ATOM 0 HD11 ILE A 424 2.014 1.980 4.795 1.00 0.00 H new ATOM 0 HD12 ILE A 424 3.624 2.654 5.144 1.00 0.00 H new ATOM 0 HD13 ILE A 424 2.508 3.526 4.065 1.00 0.00 H new ATOM 257 N ASP A 425 5.840 -0.458 3.258 1.00 0.00 N ATOM 258 CA ASP A 425 6.461 -1.374 4.273 1.00 0.00 C ATOM 259 C ASP A 425 7.189 -2.517 3.526 1.00 0.00 C ATOM 260 O ASP A 425 6.745 -3.666 3.505 1.00 0.00 O ATOM 261 CB ASP A 425 5.362 -1.915 5.215 1.00 0.00 C ATOM 262 CG ASP A 425 4.972 -0.840 6.241 1.00 0.00 C ATOM 263 OD1 ASP A 425 4.095 -0.047 5.940 1.00 0.00 O ATOM 264 OD2 ASP A 425 5.556 -0.831 7.313 1.00 0.00 O ATOM 0 H ASP A 425 5.017 -0.841 2.793 1.00 0.00 H new ATOM 0 HA ASP A 425 7.189 -0.841 4.884 1.00 0.00 H new ATOM 0 HB2 ASP A 425 4.487 -2.210 4.635 1.00 0.00 H new ATOM 0 HB3 ASP A 425 5.719 -2.807 5.729 1.00 0.00 H new