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 Single : A 413 TYR OH : rot 31:sc= -0.0701 USER MOD Single : A 421 CYS SG : rot 180:sc= 0.0645 USER MOD Single : A 422 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 27 N ALA A 409 -4.699 -2.503 0.568 1.00 0.00 N ATOM 28 CA ALA A 409 -3.937 -1.710 1.593 1.00 0.00 C ATOM 29 C ALA A 409 -4.760 -1.599 2.907 1.00 0.00 C ATOM 30 O ALA A 409 -5.833 -1.006 2.904 1.00 0.00 O ATOM 31 CB ALA A 409 -3.640 -0.310 1.029 1.00 0.00 C ATOM 0 HA ALA A 409 -2.998 -2.216 1.819 1.00 0.00 H new ATOM 0 HB1 ALA A 409 -3.087 0.270 1.768 1.00 0.00 H new ATOM 0 HB2 ALA A 409 -3.044 -0.402 0.121 1.00 0.00 H new ATOM 0 HB3 ALA A 409 -4.578 0.196 0.798 1.00 0.00 H new ATOM 37 N PRO A 410 -4.233 -2.174 3.997 1.00 0.00 N ATOM 38 CA PRO A 410 -4.898 -2.148 5.336 1.00 0.00 C ATOM 39 C PRO A 410 -4.741 -0.773 6.042 1.00 0.00 C ATOM 40 O PRO A 410 -4.269 0.195 5.456 1.00 0.00 O ATOM 41 CB PRO A 410 -4.174 -3.260 6.113 1.00 0.00 C ATOM 42 CG PRO A 410 -2.805 -3.461 5.426 1.00 0.00 C ATOM 43 CD PRO A 410 -2.939 -2.906 3.999 1.00 0.00 C ATOM 0 HA PRO A 410 -5.975 -2.301 5.268 1.00 0.00 H new ATOM 0 HB2 PRO A 410 -4.045 -2.981 7.159 1.00 0.00 H new ATOM 0 HB3 PRO A 410 -4.754 -4.183 6.099 1.00 0.00 H new ATOM 0 HG2 PRO A 410 -2.018 -2.940 5.971 1.00 0.00 H new ATOM 0 HG3 PRO A 410 -2.533 -4.516 5.406 1.00 0.00 H new ATOM 0 HD2 PRO A 410 -2.109 -2.244 3.753 1.00 0.00 H new ATOM 0 HD3 PRO A 410 -2.937 -3.708 3.261 1.00 0.00 H new ATOM 51 N GLU A 411 -5.153 -0.701 7.302 1.00 0.00 N ATOM 52 CA GLU A 411 -5.066 0.575 8.109 1.00 0.00 C ATOM 53 C GLU A 411 -3.603 1.058 8.196 1.00 0.00 C ATOM 54 O GLU A 411 -2.702 0.285 8.511 1.00 0.00 O ATOM 55 CB GLU A 411 -5.608 0.321 9.517 1.00 0.00 C ATOM 56 CG GLU A 411 -7.133 0.104 9.459 1.00 0.00 C ATOM 57 CD GLU A 411 -7.467 -1.381 9.687 1.00 0.00 C ATOM 58 OE1 GLU A 411 -7.483 -2.124 8.715 1.00 0.00 O ATOM 59 OE2 GLU A 411 -7.702 -1.750 10.828 1.00 0.00 O ATOM 0 H GLU A 411 -5.553 -1.489 7.811 1.00 0.00 H new ATOM 0 HA GLU A 411 -5.660 1.346 7.619 1.00 0.00 H new ATOM 0 HB2 GLU A 411 -5.123 -0.554 9.951 1.00 0.00 H new ATOM 0 HB3 GLU A 411 -5.376 1.167 10.164 1.00 0.00 H new ATOM 0 HG2 GLU A 411 -7.624 0.715 10.216 1.00 0.00 H new ATOM 0 HG3 GLU A 411 -7.517 0.426 8.491 1.00 0.00 H new ATOM 66 N GLY A 412 -3.367 2.326 7.876 1.00 0.00 N ATOM 67 CA GLY A 412 -1.967 2.895 7.884 1.00 0.00 C ATOM 68 C GLY A 412 -1.372 2.848 6.458 1.00 0.00 C ATOM 69 O GLY A 412 -0.567 3.694 6.098 1.00 0.00 O ATOM 0 H GLY A 412 -4.092 2.992 7.609 1.00 0.00 H new ATOM 0 HA2 GLY A 412 -1.985 3.923 8.246 1.00 0.00 H new ATOM 0 HA3 GLY A 412 -1.338 2.326 8.569 1.00 0.00 H new ATOM 73 N TYR A 413 -1.778 1.868 5.654 1.00 0.00 N ATOM 74 CA TYR A 413 -1.282 1.723 4.245 1.00 0.00 C ATOM 75 C TYR A 413 -1.970 2.760 3.334 1.00 0.00 C ATOM 76 O TYR A 413 -3.183 2.947 3.402 1.00 0.00 O ATOM 77 CB TYR A 413 -1.627 0.322 3.738 1.00 0.00 C ATOM 78 CG TYR A 413 -0.387 -0.382 3.267 1.00 0.00 C ATOM 79 CD1 TYR A 413 0.387 -1.098 4.175 1.00 0.00 C ATOM 80 CD2 TYR A 413 -0.029 -0.339 1.921 1.00 0.00 C ATOM 81 CE1 TYR A 413 1.523 -1.778 3.737 1.00 0.00 C ATOM 82 CE2 TYR A 413 1.103 -1.012 1.479 1.00 0.00 C ATOM 83 CZ TYR A 413 1.884 -1.739 2.384 1.00 0.00 C ATOM 84 OH TYR A 413 3.015 -2.401 1.947 1.00 0.00 O ATOM 0 H TYR A 413 -2.448 1.152 5.933 1.00 0.00 H new ATOM 0 HA TYR A 413 -0.204 1.881 4.227 1.00 0.00 H new ATOM 0 HB2 TYR A 413 -2.100 -0.254 4.533 1.00 0.00 H new ATOM 0 HB3 TYR A 413 -2.347 0.390 2.922 1.00 0.00 H new ATOM 0 HD1 TYR A 413 0.108 -1.127 5.218 1.00 0.00 H new ATOM 0 HD2 TYR A 413 -0.633 0.219 1.220 1.00 0.00 H new ATOM 0 HE1 TYR A 413 2.124 -2.335 4.441 1.00 0.00 H new ATOM 0 HE2 TYR A 413 1.380 -0.974 0.436 1.00 0.00 H new ATOM 0 HH TYR A 413 3.165 -3.194 2.503 1.00 0.00 H new ATOM 94 N ILE A 414 -1.205 3.422 2.481 1.00 0.00 N ATOM 95 CA ILE A 414 -1.791 4.457 1.543 1.00 0.00 C ATOM 96 C ILE A 414 -0.786 4.829 0.423 1.00 0.00 C ATOM 97 O ILE A 414 0.240 5.452 0.675 1.00 0.00 O ATOM 98 CB ILE A 414 -2.236 5.728 2.349 1.00 0.00 C ATOM 99 CG1 ILE A 414 -2.494 6.937 1.417 1.00 0.00 C ATOM 100 CG2 ILE A 414 -1.161 6.130 3.375 1.00 0.00 C ATOM 101 CD1 ILE A 414 -3.574 6.611 0.375 1.00 0.00 C ATOM 0 H ILE A 414 -0.197 3.290 2.393 1.00 0.00 H new ATOM 0 HA ILE A 414 -2.671 4.028 1.063 1.00 0.00 H new ATOM 0 HB ILE A 414 -3.162 5.464 2.859 1.00 0.00 H new ATOM 0 HG12 ILE A 414 -2.804 7.797 2.010 1.00 0.00 H new ATOM 0 HG13 ILE A 414 -1.569 7.215 0.912 1.00 0.00 H new ATOM 0 HG21 ILE A 414 -1.492 7.013 3.921 1.00 0.00 H new ATOM 0 HG22 ILE A 414 -1.001 5.310 4.074 1.00 0.00 H new ATOM 0 HG23 ILE A 414 -0.228 6.352 2.857 1.00 0.00 H new ATOM 0 HD11 ILE A 414 -3.735 7.478 -0.266 1.00 0.00 H new ATOM 0 HD12 ILE A 414 -3.250 5.766 -0.232 1.00 0.00 H new ATOM 0 HD13 ILE A 414 -4.505 6.358 0.883 1.00 0.00 H new ATOM 113 N LEU A 415 -1.106 4.465 -0.817 1.00 0.00 N ATOM 114 CA LEU A 415 -0.224 4.812 -1.986 1.00 0.00 C ATOM 115 C LEU A 415 -0.928 5.851 -2.880 1.00 0.00 C ATOM 116 O LEU A 415 -2.030 5.628 -3.381 1.00 0.00 O ATOM 117 CB LEU A 415 0.106 3.562 -2.814 1.00 0.00 C ATOM 118 CG LEU A 415 1.617 3.249 -2.781 1.00 0.00 C ATOM 119 CD1 LEU A 415 2.420 4.420 -3.365 1.00 0.00 C ATOM 120 CD2 LEU A 415 2.074 2.979 -1.339 1.00 0.00 C ATOM 0 H LEU A 415 -1.946 3.940 -1.061 1.00 0.00 H new ATOM 0 HA LEU A 415 0.707 5.228 -1.601 1.00 0.00 H new ATOM 0 HB2 LEU A 415 -0.452 2.709 -2.427 1.00 0.00 H new ATOM 0 HB3 LEU A 415 -0.214 3.712 -3.845 1.00 0.00 H new ATOM 0 HG LEU A 415 1.796 2.360 -3.385 1.00 0.00 H new ATOM 0 HD11 LEU A 415 3.483 4.183 -3.334 1.00 0.00 H new ATOM 0 HD12 LEU A 415 2.116 4.591 -4.398 1.00 0.00 H new ATOM 0 HD13 LEU A 415 2.231 5.319 -2.778 1.00 0.00 H new ATOM 0 HD21 LEU A 415 3.142 2.760 -1.331 1.00 0.00 H new ATOM 0 HD22 LEU A 415 1.879 3.858 -0.725 1.00 0.00 H new ATOM 0 HD23 LEU A 415 1.525 2.127 -0.937 1.00 0.00 H new ATOM 132 N ASP A 416 -0.270 6.977 -3.079 1.00 0.00 N ATOM 133 CA ASP A 416 -0.817 8.102 -3.932 1.00 0.00 C ATOM 134 C ASP A 416 -0.948 7.687 -5.422 1.00 0.00 C ATOM 135 O ASP A 416 -1.754 8.260 -6.144 1.00 0.00 O ATOM 136 CB ASP A 416 0.108 9.334 -3.804 1.00 0.00 C ATOM 137 CG ASP A 416 1.547 8.998 -4.254 1.00 0.00 C ATOM 138 OD1 ASP A 416 2.314 8.529 -3.425 1.00 0.00 O ATOM 139 OD2 ASP A 416 1.852 9.212 -5.416 1.00 0.00 O ATOM 0 H ASP A 416 0.647 7.171 -2.677 1.00 0.00 H new ATOM 0 HA ASP A 416 -1.817 8.346 -3.574 1.00 0.00 H new ATOM 0 HB2 ASP A 416 -0.284 10.151 -4.409 1.00 0.00 H new ATOM 0 HB3 ASP A 416 0.118 9.679 -2.770 1.00 0.00 H new ATOM 144 N ASP A 417 -0.177 6.697 -5.874 1.00 0.00 N ATOM 145 CA ASP A 417 -0.249 6.225 -7.305 1.00 0.00 C ATOM 146 C ASP A 417 -1.603 5.510 -7.607 1.00 0.00 C ATOM 147 O ASP A 417 -1.935 5.294 -8.765 1.00 0.00 O ATOM 148 CB ASP A 417 0.947 5.265 -7.566 1.00 0.00 C ATOM 149 CG ASP A 417 0.622 3.811 -7.151 1.00 0.00 C ATOM 150 OD1 ASP A 417 0.611 3.538 -5.965 1.00 0.00 O ATOM 151 OD2 ASP A 417 0.384 3.000 -8.028 1.00 0.00 O ATOM 0 H ASP A 417 0.502 6.197 -5.300 1.00 0.00 H new ATOM 0 HA ASP A 417 -0.191 7.087 -7.969 1.00 0.00 H new ATOM 0 HB2 ASP A 417 1.209 5.291 -8.624 1.00 0.00 H new ATOM 0 HB3 ASP A 417 1.819 5.614 -7.013 1.00 0.00 H new ATOM 156 N GLY A 418 -2.352 5.119 -6.574 1.00 0.00 N ATOM 157 CA GLY A 418 -3.652 4.379 -6.768 1.00 0.00 C ATOM 158 C GLY A 418 -3.586 2.988 -6.085 1.00 0.00 C ATOM 159 O GLY A 418 -4.582 2.283 -6.055 1.00 0.00 O ATOM 0 H GLY A 418 -2.107 5.288 -5.598 1.00 0.00 H new ATOM 0 HA2 GLY A 418 -4.474 4.959 -6.349 1.00 0.00 H new ATOM 0 HA3 GLY A 418 -3.855 4.260 -7.832 1.00 0.00 H new ATOM 163 N PHE A 419 -2.418 2.604 -5.538 1.00 0.00 N ATOM 164 CA PHE A 419 -2.211 1.292 -4.837 1.00 0.00 C ATOM 165 C PHE A 419 -2.047 0.115 -5.816 1.00 0.00 C ATOM 166 O PHE A 419 -2.648 0.064 -6.882 1.00 0.00 O ATOM 167 CB PHE A 419 -3.341 0.976 -3.838 1.00 0.00 C ATOM 168 CG PHE A 419 -2.821 -0.070 -2.885 1.00 0.00 C ATOM 169 CD1 PHE A 419 -1.781 0.262 -2.024 1.00 0.00 C ATOM 170 CD2 PHE A 419 -3.334 -1.373 -2.902 1.00 0.00 C ATOM 171 CE1 PHE A 419 -1.252 -0.691 -1.174 1.00 0.00 C ATOM 172 CE2 PHE A 419 -2.798 -2.341 -2.046 1.00 0.00 C ATOM 173 CZ PHE A 419 -1.755 -1.998 -1.179 1.00 0.00 C ATOM 0 H PHE A 419 -1.580 3.185 -5.562 1.00 0.00 H new ATOM 0 HA PHE A 419 -1.279 1.409 -4.283 1.00 0.00 H new ATOM 0 HB2 PHE A 419 -3.637 1.875 -3.297 1.00 0.00 H new ATOM 0 HB3 PHE A 419 -4.225 0.613 -4.361 1.00 0.00 H new ATOM 0 HD1 PHE A 419 -1.386 1.267 -2.019 1.00 0.00 H new ATOM 0 HD2 PHE A 419 -4.140 -1.630 -3.573 1.00 0.00 H new ATOM 0 HE1 PHE A 419 -0.448 -0.427 -0.503 1.00 0.00 H new ATOM 0 HE2 PHE A 419 -3.188 -3.348 -2.054 1.00 0.00 H new ATOM 0 HZ PHE A 419 -1.338 -2.740 -0.514 1.00 0.00 H new ATOM 183 N ILE A 420 -1.228 -0.842 -5.406 1.00 0.00 N ATOM 184 CA ILE A 420 -0.959 -2.078 -6.215 1.00 0.00 C ATOM 185 C ILE A 420 -0.873 -3.280 -5.258 1.00 0.00 C ATOM 186 O ILE A 420 -1.607 -4.238 -5.415 1.00 0.00 O ATOM 187 CB ILE A 420 0.374 -1.979 -7.013 1.00 0.00 C ATOM 188 CG1 ILE A 420 0.769 -0.517 -7.309 1.00 0.00 C ATOM 189 CG2 ILE A 420 0.222 -2.729 -8.339 1.00 0.00 C ATOM 190 CD1 ILE A 420 1.523 0.055 -6.105 1.00 0.00 C ATOM 0 H ILE A 420 -0.725 -0.810 -4.519 1.00 0.00 H new ATOM 0 HA ILE A 420 -1.771 -2.195 -6.933 1.00 0.00 H new ATOM 0 HB ILE A 420 1.160 -2.421 -6.401 1.00 0.00 H new ATOM 0 HG12 ILE A 420 1.394 -0.470 -8.201 1.00 0.00 H new ATOM 0 HG13 ILE A 420 -0.121 0.079 -7.512 1.00 0.00 H new ATOM 0 HG21 ILE A 420 1.153 -2.663 -8.903 1.00 0.00 H new ATOM 0 HG22 ILE A 420 -0.009 -3.776 -8.141 1.00 0.00 H new ATOM 0 HG23 ILE A 420 -0.586 -2.283 -8.919 1.00 0.00 H new ATOM 0 HD11 ILE A 420 1.804 1.088 -6.309 1.00 0.00 H new ATOM 0 HD12 ILE A 420 0.882 0.021 -5.224 1.00 0.00 H new ATOM 0 HD13 ILE A 420 2.420 -0.536 -5.923 1.00 0.00 H new ATOM 202 N CYS A 421 0.037 -3.222 -4.280 1.00 0.00 N ATOM 203 CA CYS A 421 0.231 -4.349 -3.284 1.00 0.00 C ATOM 204 C CYS A 421 1.197 -3.891 -2.146 1.00 0.00 C ATOM 205 O CYS A 421 1.018 -2.815 -1.602 1.00 0.00 O ATOM 206 CB CYS A 421 0.769 -5.569 -4.057 1.00 0.00 C ATOM 207 SG CYS A 421 0.481 -7.086 -3.100 1.00 0.00 S ATOM 0 H CYS A 421 0.659 -2.427 -4.134 1.00 0.00 H new ATOM 0 HA CYS A 421 -0.708 -4.623 -2.804 1.00 0.00 H new ATOM 0 HB2 CYS A 421 0.277 -5.642 -5.027 1.00 0.00 H new ATOM 0 HB3 CYS A 421 1.835 -5.447 -4.249 1.00 0.00 H new ATOM 0 HG CYS A 421 0.936 -8.109 -3.761 1.00 0.00 H new ATOM 212 N THR A 422 2.202 -4.684 -1.775 1.00 0.00 N ATOM 213 CA THR A 422 3.163 -4.273 -0.681 1.00 0.00 C ATOM 214 C THR A 422 4.067 -3.154 -1.240 1.00 0.00 C ATOM 215 O THR A 422 4.904 -3.395 -2.104 1.00 0.00 O ATOM 216 CB THR A 422 4.012 -5.477 -0.217 1.00 0.00 C ATOM 217 OG1 THR A 422 3.156 -6.528 0.223 1.00 0.00 O ATOM 218 CG2 THR A 422 4.918 -5.052 0.939 1.00 0.00 C ATOM 0 H THR A 422 2.393 -5.597 -2.187 1.00 0.00 H new ATOM 0 HA THR A 422 2.610 -3.913 0.186 1.00 0.00 H new ATOM 0 HB THR A 422 4.621 -5.826 -1.051 1.00 0.00 H new ATOM 0 HG1 THR A 422 3.698 -7.291 0.515 1.00 0.00 H new ATOM 0 HG21 THR A 422 5.516 -5.903 1.265 1.00 0.00 H new ATOM 0 HG22 THR A 422 5.578 -4.250 0.608 1.00 0.00 H new ATOM 0 HG23 THR A 422 4.307 -4.699 1.770 1.00 0.00 H new ATOM 226 N ASP A 423 3.848 -1.931 -0.781 1.00 0.00 N ATOM 227 CA ASP A 423 4.625 -0.746 -1.298 1.00 0.00 C ATOM 228 C ASP A 423 5.316 0.056 -0.163 1.00 0.00 C ATOM 229 O ASP A 423 6.363 0.648 -0.395 1.00 0.00 O ATOM 230 CB ASP A 423 3.664 0.199 -2.065 1.00 0.00 C ATOM 231 CG ASP A 423 2.638 -0.564 -2.941 1.00 0.00 C ATOM 232 OD1 ASP A 423 3.034 -1.427 -3.717 1.00 0.00 O ATOM 233 OD2 ASP A 423 1.462 -0.254 -2.827 1.00 0.00 O ATOM 0 H ASP A 423 3.158 -1.705 -0.065 1.00 0.00 H new ATOM 0 HA ASP A 423 5.406 -1.131 -1.954 1.00 0.00 H new ATOM 0 HB2 ASP A 423 3.129 0.824 -1.349 1.00 0.00 H new ATOM 0 HB3 ASP A 423 4.248 0.867 -2.698 1.00 0.00 H new ATOM 238 N ILE A 424 4.743 0.096 1.041 1.00 0.00 N ATOM 239 CA ILE A 424 5.366 0.878 2.186 1.00 0.00 C ATOM 240 C ILE A 424 5.856 -0.041 3.344 1.00 0.00 C ATOM 241 O ILE A 424 6.570 0.431 4.221 1.00 0.00 O ATOM 242 CB ILE A 424 4.351 1.913 2.736 1.00 0.00 C ATOM 243 CG1 ILE A 424 3.073 1.217 3.242 1.00 0.00 C ATOM 244 CG2 ILE A 424 3.977 2.904 1.629 1.00 0.00 C ATOM 245 CD1 ILE A 424 2.516 1.967 4.454 1.00 0.00 C ATOM 0 H ILE A 424 3.872 -0.380 1.276 1.00 0.00 H new ATOM 0 HA ILE A 424 6.241 1.388 1.783 1.00 0.00 H new ATOM 0 HB ILE A 424 4.817 2.439 3.569 1.00 0.00 H new ATOM 0 HG12 ILE A 424 2.327 1.186 2.448 1.00 0.00 H new ATOM 0 HG13 ILE A 424 3.294 0.184 3.512 1.00 0.00 H new ATOM 0 HG21 ILE A 424 3.263 3.631 2.017 1.00 0.00 H new ATOM 0 HG22 ILE A 424 4.873 3.422 1.287 1.00 0.00 H new ATOM 0 HG23 ILE A 424 3.528 2.365 0.795 1.00 0.00 H new ATOM 0 HD11 ILE A 424 1.613 1.469 4.806 1.00 0.00 H new ATOM 0 HD12 ILE A 424 3.260 1.975 5.251 1.00 0.00 H new ATOM 0 HD13 ILE A 424 2.278 2.992 4.170 1.00 0.00 H new ATOM 257 N ASP A 425 5.489 -1.324 3.359 1.00 0.00 N ATOM 258 CA ASP A 425 5.929 -2.252 4.460 1.00 0.00 C ATOM 259 C ASP A 425 6.793 -3.407 3.894 1.00 0.00 C ATOM 260 O ASP A 425 6.349 -4.548 3.766 1.00 0.00 O ATOM 261 CB ASP A 425 4.681 -2.782 5.196 1.00 0.00 C ATOM 262 CG ASP A 425 4.232 -1.771 6.265 1.00 0.00 C ATOM 263 OD1 ASP A 425 3.546 -0.823 5.916 1.00 0.00 O ATOM 264 OD2 ASP A 425 4.580 -1.966 7.418 1.00 0.00 O ATOM 0 H ASP A 425 4.901 -1.759 2.648 1.00 0.00 H new ATOM 0 HA ASP A 425 6.553 -1.710 5.171 1.00 0.00 H new ATOM 0 HB2 ASP A 425 3.874 -2.953 4.484 1.00 0.00 H new ATOM 0 HB3 ASP A 425 4.904 -3.742 5.662 1.00 0.00 H new