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 413 TYR OH : rot 16:sc= 1.41 USER MOD Set 1.2: A 422 THR OG1 : rot 7:sc= 0.0911 USER MOD Single : A 421 CYS SG : rot 180:sc= 0.0158 USER MOD ----------------------------------------------------------------- ATOM 27 N ALA A 409 -4.870 -2.640 0.558 1.00 0.00 N ATOM 28 CA ALA A 409 -3.975 -2.052 1.616 1.00 0.00 C ATOM 29 C ALA A 409 -4.716 -1.984 2.979 1.00 0.00 C ATOM 30 O ALA A 409 -5.859 -1.540 3.031 1.00 0.00 O ATOM 31 CB ALA A 409 -3.545 -0.642 1.183 1.00 0.00 C ATOM 0 HA ALA A 409 -3.096 -2.686 1.735 1.00 0.00 H new ATOM 0 HB1 ALA A 409 -2.896 -0.209 1.945 1.00 0.00 H new ATOM 0 HB2 ALA A 409 -3.006 -0.700 0.238 1.00 0.00 H new ATOM 0 HB3 ALA A 409 -4.428 -0.014 1.059 1.00 0.00 H new ATOM 37 N PRO A 410 -4.042 -2.423 4.051 1.00 0.00 N ATOM 38 CA PRO A 410 -4.614 -2.412 5.432 1.00 0.00 C ATOM 39 C PRO A 410 -4.626 -0.989 6.053 1.00 0.00 C ATOM 40 O PRO A 410 -4.237 -0.011 5.420 1.00 0.00 O ATOM 41 CB PRO A 410 -3.676 -3.347 6.213 1.00 0.00 C ATOM 42 CG PRO A 410 -2.340 -3.377 5.438 1.00 0.00 C ATOM 43 CD PRO A 410 -2.659 -2.965 3.991 1.00 0.00 C ATOM 0 HA PRO A 410 -5.656 -2.731 5.449 1.00 0.00 H new ATOM 0 HB2 PRO A 410 -3.526 -2.985 7.230 1.00 0.00 H new ATOM 0 HB3 PRO A 410 -4.102 -4.347 6.290 1.00 0.00 H new ATOM 0 HG2 PRO A 410 -1.618 -2.693 5.885 1.00 0.00 H new ATOM 0 HG3 PRO A 410 -1.897 -4.373 5.468 1.00 0.00 H new ATOM 0 HD2 PRO A 410 -1.955 -2.216 3.628 1.00 0.00 H new ATOM 0 HD3 PRO A 410 -2.596 -3.817 3.313 1.00 0.00 H new ATOM 51 N GLU A 411 -5.079 -0.887 7.298 1.00 0.00 N ATOM 52 CA GLU A 411 -5.148 0.439 8.022 1.00 0.00 C ATOM 53 C GLU A 411 -3.738 1.055 8.147 1.00 0.00 C ATOM 54 O GLU A 411 -2.788 0.383 8.536 1.00 0.00 O ATOM 55 CB GLU A 411 -5.740 0.234 9.421 1.00 0.00 C ATOM 56 CG GLU A 411 -7.232 -0.138 9.310 1.00 0.00 C ATOM 57 CD GLU A 411 -7.431 -1.635 9.608 1.00 0.00 C ATOM 58 OE1 GLU A 411 -7.326 -2.426 8.680 1.00 0.00 O ATOM 59 OE2 GLU A 411 -7.686 -1.964 10.755 1.00 0.00 O ATOM 0 H GLU A 411 -5.408 -1.681 7.848 1.00 0.00 H new ATOM 0 HA GLU A 411 -5.783 1.117 7.451 1.00 0.00 H new ATOM 0 HB2 GLU A 411 -5.198 -0.554 9.943 1.00 0.00 H new ATOM 0 HB3 GLU A 411 -5.626 1.144 10.011 1.00 0.00 H new ATOM 0 HG2 GLU A 411 -7.816 0.460 10.009 1.00 0.00 H new ATOM 0 HG3 GLU A 411 -7.598 0.093 8.310 1.00 0.00 H new ATOM 66 N GLY A 412 -3.604 2.327 7.783 1.00 0.00 N ATOM 67 CA GLY A 412 -2.263 3.022 7.829 1.00 0.00 C ATOM 68 C GLY A 412 -1.588 2.973 6.440 1.00 0.00 C ATOM 69 O GLY A 412 -0.814 3.856 6.103 1.00 0.00 O ATOM 0 H GLY A 412 -4.373 2.912 7.455 1.00 0.00 H new ATOM 0 HA2 GLY A 412 -2.393 4.058 8.142 1.00 0.00 H new ATOM 0 HA3 GLY A 412 -1.622 2.543 8.570 1.00 0.00 H new ATOM 73 N TYR A 413 -1.885 1.949 5.640 1.00 0.00 N ATOM 74 CA TYR A 413 -1.293 1.807 4.265 1.00 0.00 C ATOM 75 C TYR A 413 -1.924 2.834 3.306 1.00 0.00 C ATOM 76 O TYR A 413 -3.133 3.047 3.314 1.00 0.00 O ATOM 77 CB TYR A 413 -1.581 0.398 3.735 1.00 0.00 C ATOM 78 CG TYR A 413 -0.310 -0.238 3.239 1.00 0.00 C ATOM 79 CD1 TYR A 413 0.511 -0.920 4.133 1.00 0.00 C ATOM 80 CD2 TYR A 413 0.036 -0.159 1.886 1.00 0.00 C ATOM 81 CE1 TYR A 413 1.680 -1.527 3.680 1.00 0.00 C ATOM 82 CE2 TYR A 413 1.205 -0.764 1.429 1.00 0.00 C ATOM 83 CZ TYR A 413 2.030 -1.454 2.329 1.00 0.00 C ATOM 84 OH TYR A 413 3.196 -2.048 1.887 1.00 0.00 O ATOM 0 H TYR A 413 -2.526 1.198 5.898 1.00 0.00 H new ATOM 0 HA TYR A 413 -0.218 1.978 4.324 1.00 0.00 H new ATOM 0 HB2 TYR A 413 -2.019 -0.213 4.524 1.00 0.00 H new ATOM 0 HB3 TYR A 413 -2.311 0.447 2.927 1.00 0.00 H new ATOM 0 HD1 TYR A 413 0.242 -0.978 5.177 1.00 0.00 H new ATOM 0 HD2 TYR A 413 -0.603 0.371 1.195 1.00 0.00 H new ATOM 0 HE1 TYR A 413 2.317 -2.055 4.374 1.00 0.00 H new ATOM 0 HE2 TYR A 413 1.475 -0.702 0.385 1.00 0.00 H new ATOM 0 HH TYR A 413 3.520 -2.677 2.565 1.00 0.00 H new ATOM 94 N ILE A 414 -1.104 3.460 2.479 1.00 0.00 N ATOM 95 CA ILE A 414 -1.620 4.484 1.493 1.00 0.00 C ATOM 96 C ILE A 414 -0.589 4.732 0.364 1.00 0.00 C ATOM 97 O ILE A 414 0.470 5.309 0.587 1.00 0.00 O ATOM 98 CB ILE A 414 -1.980 5.815 2.240 1.00 0.00 C ATOM 99 CG1 ILE A 414 -2.178 6.988 1.249 1.00 0.00 C ATOM 100 CG2 ILE A 414 -0.874 6.204 3.235 1.00 0.00 C ATOM 101 CD1 ILE A 414 -3.293 6.673 0.243 1.00 0.00 C ATOM 0 H ILE A 414 -0.096 3.306 2.444 1.00 0.00 H new ATOM 0 HA ILE A 414 -2.526 4.097 1.027 1.00 0.00 H new ATOM 0 HB ILE A 414 -2.913 5.631 2.773 1.00 0.00 H new ATOM 0 HG12 ILE A 414 -2.425 7.896 1.799 1.00 0.00 H new ATOM 0 HG13 ILE A 414 -1.246 7.181 0.717 1.00 0.00 H new ATOM 0 HG21 ILE A 414 -1.148 7.130 3.740 1.00 0.00 H new ATOM 0 HG22 ILE A 414 -0.753 5.411 3.973 1.00 0.00 H new ATOM 0 HG23 ILE A 414 0.064 6.347 2.699 1.00 0.00 H new ATOM 0 HD11 ILE A 414 -3.413 7.512 -0.442 1.00 0.00 H new ATOM 0 HD12 ILE A 414 -3.031 5.778 -0.322 1.00 0.00 H new ATOM 0 HD13 ILE A 414 -4.228 6.505 0.777 1.00 0.00 H new ATOM 113 N LEU A 415 -0.924 4.314 -0.853 1.00 0.00 N ATOM 114 CA LEU A 415 -0.018 4.542 -2.033 1.00 0.00 C ATOM 115 C LEU A 415 -0.600 5.683 -2.890 1.00 0.00 C ATOM 116 O LEU A 415 -1.696 5.570 -3.438 1.00 0.00 O ATOM 117 CB LEU A 415 0.109 3.266 -2.887 1.00 0.00 C ATOM 118 CG LEU A 415 1.342 2.436 -2.481 1.00 0.00 C ATOM 119 CD1 LEU A 415 2.625 3.259 -2.674 1.00 0.00 C ATOM 120 CD2 LEU A 415 1.224 1.986 -1.015 1.00 0.00 C ATOM 0 H LEU A 415 -1.791 3.824 -1.072 1.00 0.00 H new ATOM 0 HA LEU A 415 0.976 4.807 -1.672 1.00 0.00 H new ATOM 0 HB2 LEU A 415 -0.791 2.661 -2.776 1.00 0.00 H new ATOM 0 HB3 LEU A 415 0.182 3.537 -3.940 1.00 0.00 H new ATOM 0 HG LEU A 415 1.389 1.553 -3.118 1.00 0.00 H new ATOM 0 HD11 LEU A 415 3.488 2.660 -2.383 1.00 0.00 H new ATOM 0 HD12 LEU A 415 2.719 3.547 -3.721 1.00 0.00 H new ATOM 0 HD13 LEU A 415 2.579 4.155 -2.055 1.00 0.00 H new ATOM 0 HD21 LEU A 415 2.102 1.401 -0.742 1.00 0.00 H new ATOM 0 HD22 LEU A 415 1.157 2.862 -0.370 1.00 0.00 H new ATOM 0 HD23 LEU A 415 0.329 1.376 -0.893 1.00 0.00 H new ATOM 132 N ASP A 416 0.140 6.770 -2.999 1.00 0.00 N ATOM 133 CA ASP A 416 -0.301 7.975 -3.808 1.00 0.00 C ATOM 134 C ASP A 416 -0.442 7.631 -5.316 1.00 0.00 C ATOM 135 O ASP A 416 -1.211 8.270 -6.022 1.00 0.00 O ATOM 136 CB ASP A 416 0.723 9.119 -3.621 1.00 0.00 C ATOM 137 CG ASP A 416 2.138 8.674 -4.049 1.00 0.00 C ATOM 138 OD1 ASP A 416 2.850 8.140 -3.211 1.00 0.00 O ATOM 139 OD2 ASP A 416 2.483 8.879 -5.201 1.00 0.00 O ATOM 0 H ASP A 416 1.051 6.879 -2.553 1.00 0.00 H new ATOM 0 HA ASP A 416 -1.281 8.289 -3.448 1.00 0.00 H new ATOM 0 HB2 ASP A 416 0.417 9.985 -4.209 1.00 0.00 H new ATOM 0 HB3 ASP A 416 0.737 9.432 -2.577 1.00 0.00 H new ATOM 144 N ASP A 417 0.286 6.627 -5.795 1.00 0.00 N ATOM 145 CA ASP A 417 0.224 6.206 -7.248 1.00 0.00 C ATOM 146 C ASP A 417 -1.129 5.512 -7.594 1.00 0.00 C ATOM 147 O ASP A 417 -1.398 5.254 -8.760 1.00 0.00 O ATOM 148 CB ASP A 417 1.382 5.220 -7.543 1.00 0.00 C ATOM 149 CG ASP A 417 2.724 5.774 -7.027 1.00 0.00 C ATOM 150 OD1 ASP A 417 3.384 6.478 -7.776 1.00 0.00 O ATOM 151 OD2 ASP A 417 3.070 5.474 -5.891 1.00 0.00 O ATOM 0 H ASP A 417 0.930 6.075 -5.228 1.00 0.00 H new ATOM 0 HA ASP A 417 0.312 7.104 -7.860 1.00 0.00 H new ATOM 0 HB2 ASP A 417 1.176 4.259 -7.071 1.00 0.00 H new ATOM 0 HB3 ASP A 417 1.447 5.041 -8.616 1.00 0.00 H new ATOM 156 N GLY A 418 -1.965 5.196 -6.598 1.00 0.00 N ATOM 157 CA GLY A 418 -3.281 4.497 -6.854 1.00 0.00 C ATOM 158 C GLY A 418 -3.316 3.106 -6.168 1.00 0.00 C ATOM 159 O GLY A 418 -4.336 2.439 -6.210 1.00 0.00 O ATOM 0 H GLY A 418 -1.781 5.398 -5.615 1.00 0.00 H new ATOM 0 HA2 GLY A 418 -4.101 5.111 -6.481 1.00 0.00 H new ATOM 0 HA3 GLY A 418 -3.432 4.381 -7.927 1.00 0.00 H new ATOM 163 N PHE A 419 -2.209 2.681 -5.539 1.00 0.00 N ATOM 164 CA PHE A 419 -2.107 1.360 -4.828 1.00 0.00 C ATOM 165 C PHE A 419 -2.017 0.157 -5.790 1.00 0.00 C ATOM 166 O PHE A 419 -2.608 0.132 -6.862 1.00 0.00 O ATOM 167 CB PHE A 419 -3.266 1.139 -3.835 1.00 0.00 C ATOM 168 CG PHE A 419 -2.842 0.028 -2.907 1.00 0.00 C ATOM 169 CD1 PHE A 419 -1.801 0.257 -2.014 1.00 0.00 C ATOM 170 CD2 PHE A 419 -3.429 -1.241 -2.995 1.00 0.00 C ATOM 171 CE1 PHE A 419 -1.347 -0.764 -1.198 1.00 0.00 C ATOM 172 CE2 PHE A 419 -2.967 -2.276 -2.178 1.00 0.00 C ATOM 173 CZ PHE A 419 -1.925 -2.037 -1.277 1.00 0.00 C ATOM 0 H PHE A 419 -1.350 3.230 -5.499 1.00 0.00 H new ATOM 0 HA PHE A 419 -1.171 1.415 -4.272 1.00 0.00 H new ATOM 0 HB2 PHE A 419 -3.474 2.051 -3.276 1.00 0.00 H new ATOM 0 HB3 PHE A 419 -4.182 0.873 -4.363 1.00 0.00 H new ATOM 0 HD1 PHE A 419 -1.346 1.235 -1.957 1.00 0.00 H new ATOM 0 HD2 PHE A 419 -4.235 -1.418 -3.691 1.00 0.00 H new ATOM 0 HE1 PHE A 419 -0.545 -0.579 -0.499 1.00 0.00 H new ATOM 0 HE2 PHE A 419 -3.413 -3.257 -2.242 1.00 0.00 H new ATOM 0 HZ PHE A 419 -1.566 -2.834 -0.642 1.00 0.00 H new ATOM 183 N ILE A 420 -1.269 -0.849 -5.355 1.00 0.00 N ATOM 184 CA ILE A 420 -1.074 -2.119 -6.136 1.00 0.00 C ATOM 185 C ILE A 420 -1.008 -3.292 -5.137 1.00 0.00 C ATOM 186 O ILE A 420 -1.807 -4.210 -5.202 1.00 0.00 O ATOM 187 CB ILE A 420 0.244 -2.100 -6.963 1.00 0.00 C ATOM 188 CG1 ILE A 420 0.717 -0.666 -7.284 1.00 0.00 C ATOM 189 CG2 ILE A 420 0.018 -2.856 -8.274 1.00 0.00 C ATOM 190 CD1 ILE A 420 1.578 -0.142 -6.127 1.00 0.00 C ATOM 0 H ILE A 420 -0.774 -0.834 -4.463 1.00 0.00 H new ATOM 0 HA ILE A 420 -1.906 -2.224 -6.832 1.00 0.00 H new ATOM 0 HB ILE A 420 1.019 -2.576 -6.362 1.00 0.00 H new ATOM 0 HG12 ILE A 420 1.291 -0.659 -8.211 1.00 0.00 H new ATOM 0 HG13 ILE A 420 -0.143 -0.013 -7.437 1.00 0.00 H new ATOM 0 HG21 ILE A 420 0.936 -2.848 -8.861 1.00 0.00 H new ATOM 0 HG22 ILE A 420 -0.265 -3.886 -8.056 1.00 0.00 H new ATOM 0 HG23 ILE A 420 -0.779 -2.373 -8.840 1.00 0.00 H new ATOM 0 HD11 ILE A 420 1.913 0.871 -6.352 1.00 0.00 H new ATOM 0 HD12 ILE A 420 0.989 -0.134 -5.210 1.00 0.00 H new ATOM 0 HD13 ILE A 420 2.445 -0.790 -5.996 1.00 0.00 H new ATOM 202 N CYS A 421 -0.043 -3.245 -4.221 1.00 0.00 N ATOM 203 CA CYS A 421 0.154 -4.324 -3.183 1.00 0.00 C ATOM 204 C CYS A 421 1.133 -3.801 -2.092 1.00 0.00 C ATOM 205 O CYS A 421 0.933 -2.709 -1.582 1.00 0.00 O ATOM 206 CB CYS A 421 0.676 -5.588 -3.898 1.00 0.00 C ATOM 207 SG CYS A 421 0.340 -7.048 -2.878 1.00 0.00 S ATOM 0 H CYS A 421 0.630 -2.481 -4.154 1.00 0.00 H new ATOM 0 HA CYS A 421 -0.779 -4.582 -2.682 1.00 0.00 H new ATOM 0 HB2 CYS A 421 0.194 -5.693 -4.870 1.00 0.00 H new ATOM 0 HB3 CYS A 421 1.747 -5.498 -4.081 1.00 0.00 H new ATOM 0 HG CYS A 421 0.779 -8.111 -3.484 1.00 0.00 H new ATOM 212 N THR A 422 2.177 -4.542 -1.729 1.00 0.00 N ATOM 213 CA THR A 422 3.149 -4.043 -0.689 1.00 0.00 C ATOM 214 C THR A 422 4.056 -2.958 -1.327 1.00 0.00 C ATOM 215 O THR A 422 4.571 -3.132 -2.428 1.00 0.00 O ATOM 216 CB THR A 422 3.976 -5.211 -0.095 1.00 0.00 C ATOM 217 OG1 THR A 422 4.641 -4.750 1.077 1.00 0.00 O ATOM 218 CG2 THR A 422 5.006 -5.737 -1.106 1.00 0.00 C ATOM 0 H THR A 422 2.391 -5.464 -2.109 1.00 0.00 H new ATOM 0 HA THR A 422 2.601 -3.597 0.141 1.00 0.00 H new ATOM 0 HB THR A 422 3.302 -6.032 0.149 1.00 0.00 H new ATOM 0 HG1 THR A 422 4.334 -3.844 1.292 1.00 0.00 H new ATOM 0 HG21 THR A 422 5.570 -6.556 -0.659 1.00 0.00 H new ATOM 0 HG22 THR A 422 4.491 -6.096 -1.997 1.00 0.00 H new ATOM 0 HG23 THR A 422 5.689 -4.933 -1.381 1.00 0.00 H new ATOM 226 N ASP A 423 4.204 -1.835 -0.647 1.00 0.00 N ATOM 227 CA ASP A 423 5.023 -0.685 -1.170 1.00 0.00 C ATOM 228 C ASP A 423 5.731 0.046 -0.012 1.00 0.00 C ATOM 229 O ASP A 423 6.941 0.219 -0.035 1.00 0.00 O ATOM 230 CB ASP A 423 4.090 0.309 -1.891 1.00 0.00 C ATOM 231 CG ASP A 423 3.501 -0.314 -3.168 1.00 0.00 C ATOM 232 OD1 ASP A 423 4.183 -0.307 -4.180 1.00 0.00 O ATOM 233 OD2 ASP A 423 2.370 -0.771 -3.117 1.00 0.00 O ATOM 0 H ASP A 423 3.782 -1.666 0.266 1.00 0.00 H new ATOM 0 HA ASP A 423 5.775 -1.072 -1.858 1.00 0.00 H new ATOM 0 HB2 ASP A 423 3.283 0.606 -1.222 1.00 0.00 H new ATOM 0 HB3 ASP A 423 4.643 1.213 -2.145 1.00 0.00 H new ATOM 238 N ILE A 424 4.974 0.492 0.986 1.00 0.00 N ATOM 239 CA ILE A 424 5.572 1.242 2.156 1.00 0.00 C ATOM 240 C ILE A 424 6.108 0.268 3.233 1.00 0.00 C ATOM 241 O ILE A 424 7.106 0.567 3.875 1.00 0.00 O ATOM 242 CB ILE A 424 4.536 2.226 2.755 1.00 0.00 C ATOM 243 CG1 ILE A 424 3.261 1.492 3.217 1.00 0.00 C ATOM 244 CG2 ILE A 424 4.155 3.264 1.690 1.00 0.00 C ATOM 245 CD1 ILE A 424 2.681 2.192 4.446 1.00 0.00 C ATOM 0 H ILE A 424 3.963 0.366 1.036 1.00 0.00 H new ATOM 0 HA ILE A 424 6.420 1.821 1.791 1.00 0.00 H new ATOM 0 HB ILE A 424 4.987 2.709 3.622 1.00 0.00 H new ATOM 0 HG12 ILE A 424 2.525 1.479 2.413 1.00 0.00 H new ATOM 0 HG13 ILE A 424 3.493 0.454 3.453 1.00 0.00 H new ATOM 0 HG21 ILE A 424 3.426 3.960 2.105 1.00 0.00 H new ATOM 0 HG22 ILE A 424 5.045 3.812 1.381 1.00 0.00 H new ATOM 0 HG23 ILE A 424 3.723 2.758 0.827 1.00 0.00 H new ATOM 0 HD11 ILE A 424 1.780 1.671 4.770 1.00 0.00 H new ATOM 0 HD12 ILE A 424 3.416 2.182 5.251 1.00 0.00 H new ATOM 0 HD13 ILE A 424 2.433 3.223 4.194 1.00 0.00 H new ATOM 257 N ASP A 425 5.476 -0.889 3.411 1.00 0.00 N ATOM 258 CA ASP A 425 5.953 -1.898 4.421 1.00 0.00 C ATOM 259 C ASP A 425 6.408 -3.172 3.666 1.00 0.00 C ATOM 260 O ASP A 425 5.745 -4.209 3.690 1.00 0.00 O ATOM 261 CB ASP A 425 4.825 -2.211 5.432 1.00 0.00 C ATOM 262 CG ASP A 425 4.487 -0.967 6.270 1.00 0.00 C ATOM 263 OD1 ASP A 425 5.276 -0.621 7.138 1.00 0.00 O ATOM 264 OD2 ASP A 425 3.440 -0.388 6.040 1.00 0.00 O ATOM 0 H ASP A 425 4.645 -1.171 2.892 1.00 0.00 H new ATOM 0 HA ASP A 425 6.796 -1.501 4.986 1.00 0.00 H new ATOM 0 HB2 ASP A 425 3.936 -2.550 4.900 1.00 0.00 H new ATOM 0 HB3 ASP A 425 5.133 -3.025 6.088 1.00 0.00 H new