USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 182 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 12 GLN : amide:sc= 0.628 K(o=2.6,f=1.3) USER MOD Set 1.2: A 16 THR OG1 : rot 77:sc= 1.98 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HE2:sc= -0.28 K(o=-0.28,f=-2.6!) USER MOD Single : A 23 GLN : amide:sc=-0.00391 X(o=-0.0039,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 114 N LEU A 7 -14.637 2.093 -2.429 1.00 0.00 N ATOM 115 CA LEU A 7 -13.399 2.586 -1.749 1.00 0.00 C ATOM 116 C LEU A 7 -12.860 1.550 -0.742 1.00 0.00 C ATOM 117 O LEU A 7 -12.236 1.914 0.238 1.00 0.00 O ATOM 118 CB LEU A 7 -13.820 3.882 -1.039 1.00 0.00 C ATOM 119 CG LEU A 7 -13.597 5.080 -1.970 1.00 0.00 C ATOM 120 CD1 LEU A 7 -14.883 5.384 -2.741 1.00 0.00 C ATOM 121 CD2 LEU A 7 -13.207 6.303 -1.135 1.00 0.00 C ATOM 0 HA LEU A 7 -12.590 2.756 -2.460 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -14.869 3.825 -0.750 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -13.243 4.009 -0.123 1.00 0.00 H new ATOM 0 HG LEU A 7 -12.801 4.845 -2.676 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -14.719 6.236 -3.401 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -15.166 4.515 -3.334 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -15.682 5.618 -2.038 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -13.047 7.157 -1.793 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -14.006 6.532 -0.430 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -12.289 6.091 -0.586 1.00 0.00 H new ATOM 133 N ILE A 8 -13.081 0.274 -0.967 1.00 0.00 N ATOM 134 CA ILE A 8 -12.562 -0.765 -0.022 1.00 0.00 C ATOM 135 C ILE A 8 -11.346 -1.418 -0.680 1.00 0.00 C ATOM 136 O ILE A 8 -10.254 -1.370 -0.146 1.00 0.00 O ATOM 137 CB ILE A 8 -13.705 -1.772 0.201 1.00 0.00 C ATOM 138 CG1 ILE A 8 -14.826 -1.093 1.002 1.00 0.00 C ATOM 139 CG2 ILE A 8 -13.186 -2.988 0.983 1.00 0.00 C ATOM 140 CD1 ILE A 8 -15.932 -2.100 1.328 1.00 0.00 C ATOM 0 H ILE A 8 -13.599 -0.091 -1.766 1.00 0.00 H new ATOM 0 HA ILE A 8 -12.253 -0.358 0.941 1.00 0.00 H new ATOM 0 HB ILE A 8 -14.087 -2.104 -0.764 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -14.422 -0.676 1.924 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -15.239 -0.262 0.430 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -14.000 -3.696 1.137 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -12.388 -3.470 0.418 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -12.801 -2.662 1.949 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -16.719 -1.604 1.896 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -16.347 -2.497 0.402 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -15.518 -2.917 1.919 1.00 0.00 H new ATOM 152 N TRP A 9 -11.527 -2.009 -1.842 1.00 0.00 N ATOM 153 CA TRP A 9 -10.374 -2.654 -2.547 1.00 0.00 C ATOM 154 C TRP A 9 -9.411 -1.576 -3.067 1.00 0.00 C ATOM 155 O TRP A 9 -8.213 -1.792 -3.099 1.00 0.00 O ATOM 156 CB TRP A 9 -10.947 -3.520 -3.688 1.00 0.00 C ATOM 157 CG TRP A 9 -11.791 -2.734 -4.651 1.00 0.00 C ATOM 158 CD1 TRP A 9 -11.322 -1.872 -5.585 1.00 0.00 C ATOM 159 CD2 TRP A 9 -13.242 -2.737 -4.794 1.00 0.00 C ATOM 160 NE1 TRP A 9 -12.391 -1.342 -6.283 1.00 0.00 N ATOM 161 CE2 TRP A 9 -13.594 -1.846 -5.836 1.00 0.00 C ATOM 162 CE3 TRP A 9 -14.275 -3.418 -4.128 1.00 0.00 C ATOM 163 CZ2 TRP A 9 -14.926 -1.639 -6.202 1.00 0.00 C ATOM 164 CZ3 TRP A 9 -15.613 -3.214 -4.493 1.00 0.00 C ATOM 165 CH2 TRP A 9 -15.939 -2.327 -5.527 1.00 0.00 C ATOM 0 H TRP A 9 -12.421 -2.071 -2.329 1.00 0.00 H new ATOM 0 HA TRP A 9 -9.802 -3.289 -1.871 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -10.125 -3.987 -4.231 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -11.546 -4.325 -3.261 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -10.282 -1.637 -5.756 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -12.301 -0.661 -7.037 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -14.036 -4.104 -3.329 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -15.171 -0.953 -7.000 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -16.398 -3.744 -3.974 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -16.972 -2.175 -5.803 1.00 0.00 H new ATOM 176 N TRP A 10 -9.914 -0.419 -3.457 1.00 0.00 N ATOM 177 CA TRP A 10 -9.012 0.667 -3.956 1.00 0.00 C ATOM 178 C TRP A 10 -8.145 1.152 -2.787 1.00 0.00 C ATOM 179 O TRP A 10 -6.942 1.283 -2.921 1.00 0.00 O ATOM 180 CB TRP A 10 -9.928 1.783 -4.482 1.00 0.00 C ATOM 181 CG TRP A 10 -9.114 2.996 -4.832 1.00 0.00 C ATOM 182 CD1 TRP A 10 -9.443 4.268 -4.507 1.00 0.00 C ATOM 183 CD2 TRP A 10 -7.849 3.076 -5.559 1.00 0.00 C ATOM 184 NE1 TRP A 10 -8.464 5.120 -4.985 1.00 0.00 N ATOM 185 CE2 TRP A 10 -7.461 4.435 -5.640 1.00 0.00 C ATOM 186 CE3 TRP A 10 -7.009 2.114 -6.148 1.00 0.00 C ATOM 187 CZ2 TRP A 10 -6.283 4.824 -6.283 1.00 0.00 C ATOM 188 CZ3 TRP A 10 -5.826 2.500 -6.794 1.00 0.00 C ATOM 189 CH2 TRP A 10 -5.463 3.852 -6.862 1.00 0.00 C ATOM 0 H TRP A 10 -10.907 -0.186 -3.449 1.00 0.00 H new ATOM 0 HA TRP A 10 -8.344 0.333 -4.750 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.472 1.434 -5.360 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -10.672 2.040 -3.728 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -10.326 4.569 -3.963 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -8.481 6.133 -4.867 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -7.278 1.069 -6.102 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -6.009 5.867 -6.332 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.190 1.751 -7.242 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.550 4.142 -7.361 1.00 0.00 H new ATOM 200 N LEU A 11 -8.751 1.405 -1.646 1.00 0.00 N ATOM 201 CA LEU A 11 -7.966 1.869 -0.456 1.00 0.00 C ATOM 202 C LEU A 11 -6.994 0.756 -0.043 1.00 0.00 C ATOM 203 O LEU A 11 -5.858 1.024 0.302 1.00 0.00 O ATOM 204 CB LEU A 11 -8.991 2.153 0.654 1.00 0.00 C ATOM 205 CG LEU A 11 -9.394 3.638 0.660 1.00 0.00 C ATOM 206 CD1 LEU A 11 -8.189 4.513 1.025 1.00 0.00 C ATOM 207 CD2 LEU A 11 -9.921 4.053 -0.720 1.00 0.00 C ATOM 0 H LEU A 11 -9.754 1.310 -1.490 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.380 2.764 -0.664 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -9.875 1.532 0.506 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.570 1.882 1.622 1.00 0.00 H new ATOM 0 HG LEU A 11 -10.180 3.776 1.402 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.487 5.561 1.026 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.827 4.238 2.016 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.395 4.362 0.294 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.202 5.106 -0.701 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -9.143 3.899 -1.468 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.793 3.449 -0.973 1.00 0.00 H new ATOM 219 N GLN A 12 -7.438 -0.484 -0.092 1.00 0.00 N ATOM 220 CA GLN A 12 -6.551 -1.633 0.277 1.00 0.00 C ATOM 221 C GLN A 12 -5.347 -1.646 -0.675 1.00 0.00 C ATOM 222 O GLN A 12 -4.214 -1.672 -0.236 1.00 0.00 O ATOM 223 CB GLN A 12 -7.417 -2.893 0.103 1.00 0.00 C ATOM 224 CG GLN A 12 -6.554 -4.162 0.178 1.00 0.00 C ATOM 225 CD GLN A 12 -6.214 -4.644 -1.239 1.00 0.00 C ATOM 226 OE1 GLN A 12 -7.099 -4.913 -2.028 1.00 0.00 O ATOM 227 NE2 GLN A 12 -4.964 -4.761 -1.606 1.00 0.00 N ATOM 0 H GLN A 12 -8.383 -0.746 -0.374 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.166 -1.571 1.295 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -8.184 -2.923 0.877 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.934 -2.855 -0.856 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -5.638 -3.958 0.732 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -7.087 -4.944 0.720 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -4.217 -4.537 -0.949 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -4.737 -5.076 -2.549 1.00 0.00 H new ATOM 236 N TYR A 13 -5.596 -1.619 -1.970 1.00 0.00 N ATOM 237 CA TYR A 13 -4.483 -1.622 -2.974 1.00 0.00 C ATOM 238 C TYR A 13 -3.546 -0.429 -2.743 1.00 0.00 C ATOM 239 O TYR A 13 -2.342 -0.567 -2.865 1.00 0.00 O ATOM 240 CB TYR A 13 -5.147 -1.531 -4.354 1.00 0.00 C ATOM 241 CG TYR A 13 -4.470 -2.502 -5.291 1.00 0.00 C ATOM 242 CD1 TYR A 13 -3.271 -2.147 -5.922 1.00 0.00 C ATOM 243 CD2 TYR A 13 -5.040 -3.758 -5.525 1.00 0.00 C ATOM 244 CE1 TYR A 13 -2.644 -3.049 -6.788 1.00 0.00 C ATOM 245 CE2 TYR A 13 -4.414 -4.661 -6.391 1.00 0.00 C ATOM 246 CZ TYR A 13 -3.216 -4.306 -7.021 1.00 0.00 C ATOM 247 OH TYR A 13 -2.596 -5.196 -7.874 1.00 0.00 O ATOM 0 H TYR A 13 -6.533 -1.595 -2.373 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.876 -2.523 -2.889 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.209 -1.762 -4.276 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.069 -0.516 -4.743 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.831 -1.178 -5.740 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.964 -4.031 -5.037 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.720 -2.776 -7.276 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.854 -5.630 -6.573 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.122 -6.021 -7.924 1.00 0.00 H new ATOM 257 N PHE A 14 -4.082 0.726 -2.404 1.00 0.00 N ATOM 258 CA PHE A 14 -3.215 1.923 -2.151 1.00 0.00 C ATOM 259 C PHE A 14 -2.241 1.597 -1.003 1.00 0.00 C ATOM 260 O PHE A 14 -1.048 1.815 -1.113 1.00 0.00 O ATOM 261 CB PHE A 14 -4.185 3.052 -1.767 1.00 0.00 C ATOM 262 CG PHE A 14 -3.415 4.316 -1.457 1.00 0.00 C ATOM 263 CD1 PHE A 14 -2.869 5.081 -2.496 1.00 0.00 C ATOM 264 CD2 PHE A 14 -3.249 4.723 -0.128 1.00 0.00 C ATOM 265 CE1 PHE A 14 -2.157 6.249 -2.204 1.00 0.00 C ATOM 266 CE2 PHE A 14 -2.539 5.892 0.164 1.00 0.00 C ATOM 267 CZ PHE A 14 -1.992 6.655 -0.874 1.00 0.00 C ATOM 0 H PHE A 14 -5.083 0.888 -2.292 1.00 0.00 H new ATOM 0 HA PHE A 14 -2.613 2.210 -3.013 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -4.885 3.234 -2.583 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -4.776 2.755 -0.901 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -2.998 4.769 -3.522 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -3.670 4.133 0.673 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.734 6.838 -3.005 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.413 6.206 1.190 1.00 0.00 H new ATOM 0 HZ PHE A 14 -1.442 7.557 -0.649 1.00 0.00 H new ATOM 277 N ILE A 15 -2.754 1.062 0.084 1.00 0.00 N ATOM 278 CA ILE A 15 -1.884 0.695 1.251 1.00 0.00 C ATOM 279 C ILE A 15 -0.934 -0.442 0.833 1.00 0.00 C ATOM 280 O ILE A 15 0.239 -0.417 1.160 1.00 0.00 O ATOM 281 CB ILE A 15 -2.853 0.252 2.365 1.00 0.00 C ATOM 282 CG1 ILE A 15 -3.605 1.477 2.922 1.00 0.00 C ATOM 283 CG2 ILE A 15 -2.093 -0.446 3.502 1.00 0.00 C ATOM 284 CD1 ILE A 15 -2.644 2.423 3.655 1.00 0.00 C ATOM 0 H ILE A 15 -3.746 0.863 0.213 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.260 1.520 1.595 1.00 0.00 H new ATOM 0 HB ILE A 15 -3.567 -0.453 1.939 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -4.095 2.010 2.107 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -4.389 1.148 3.604 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -2.797 -0.750 4.277 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -1.581 -1.325 3.111 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.361 0.241 3.926 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.199 3.279 4.039 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -2.174 1.894 4.484 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.876 2.769 2.963 1.00 0.00 H new ATOM 296 N THR A 16 -1.431 -1.426 0.108 1.00 0.00 N ATOM 297 CA THR A 16 -0.560 -2.563 -0.345 1.00 0.00 C ATOM 298 C THR A 16 0.591 -2.014 -1.203 1.00 0.00 C ATOM 299 O THR A 16 1.728 -2.424 -1.049 1.00 0.00 O ATOM 300 CB THR A 16 -1.468 -3.492 -1.172 1.00 0.00 C ATOM 301 OG1 THR A 16 -2.626 -3.853 -0.423 1.00 0.00 O ATOM 302 CG2 THR A 16 -0.705 -4.761 -1.565 1.00 0.00 C ATOM 0 H THR A 16 -2.405 -1.488 -0.189 1.00 0.00 H new ATOM 0 HA THR A 16 -0.116 -3.102 0.492 1.00 0.00 H new ATOM 0 HB THR A 16 -1.775 -2.958 -2.071 1.00 0.00 H new ATOM 0 HG1 THR A 16 -3.260 -3.106 -0.421 1.00 0.00 H new ATOM 0 HG21 THR A 16 -1.356 -5.411 -2.149 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.167 -4.491 -2.160 1.00 0.00 H new ATOM 0 HG23 THR A 16 -0.382 -5.285 -0.665 1.00 0.00 H new ATOM 310 N ARG A 17 0.300 -1.086 -2.094 1.00 0.00 N ATOM 311 CA ARG A 17 1.368 -0.492 -2.961 1.00 0.00 C ATOM 312 C ARG A 17 2.393 0.241 -2.081 1.00 0.00 C ATOM 313 O ARG A 17 3.583 0.091 -2.272 1.00 0.00 O ATOM 314 CB ARG A 17 0.651 0.481 -3.907 1.00 0.00 C ATOM 315 CG ARG A 17 1.638 1.045 -4.937 1.00 0.00 C ATOM 316 CD ARG A 17 2.039 -0.046 -5.939 1.00 0.00 C ATOM 317 NE ARG A 17 3.391 0.350 -6.432 1.00 0.00 N ATOM 318 CZ ARG A 17 3.522 0.883 -7.616 1.00 0.00 C ATOM 319 NH1 ARG A 17 3.603 0.112 -8.671 1.00 0.00 N ATOM 320 NH2 ARG A 17 3.569 2.185 -7.738 1.00 0.00 N ATOM 0 H ARG A 17 -0.637 -0.716 -2.255 1.00 0.00 H new ATOM 0 HA ARG A 17 1.911 -1.248 -3.527 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -0.165 -0.031 -4.417 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.207 1.295 -3.334 1.00 0.00 H new ATOM 0 HG2 ARG A 17 1.185 1.884 -5.464 1.00 0.00 H new ATOM 0 HG3 ARG A 17 2.524 1.428 -4.431 1.00 0.00 H new ATOM 0 HD2 ARG A 17 2.065 -1.026 -5.463 1.00 0.00 H new ATOM 0 HD3 ARG A 17 1.324 -0.109 -6.759 1.00 0.00 H new ATOM 0 HE ARG A 17 4.212 0.204 -5.844 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.564 -0.902 -8.566 1.00 0.00 H new ATOM 0 HH12 ARG A 17 3.705 0.525 -9.598 1.00 0.00 H new ATOM 0 HH21 ARG A 17 3.503 2.777 -6.910 1.00 0.00 H new ATOM 0 HH22 ARG A 17 3.671 2.607 -8.661 1.00 0.00 H new ATOM 334 N ALA A 18 1.934 1.017 -1.119 1.00 0.00 N ATOM 335 CA ALA A 18 2.873 1.754 -0.207 1.00 0.00 C ATOM 336 C ALA A 18 3.797 0.751 0.505 1.00 0.00 C ATOM 337 O ALA A 18 4.978 1.001 0.672 1.00 0.00 O ATOM 338 CB ALA A 18 1.982 2.482 0.804 1.00 0.00 C ATOM 0 H ALA A 18 0.944 1.171 -0.927 1.00 0.00 H new ATOM 0 HA ALA A 18 3.509 2.454 -0.748 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.605 3.041 1.502 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.320 3.169 0.277 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.386 1.754 1.354 1.00 0.00 H new ATOM 344 N GLU A 19 3.260 -0.385 0.908 1.00 0.00 N ATOM 345 CA GLU A 19 4.084 -1.434 1.596 1.00 0.00 C ATOM 346 C GLU A 19 5.181 -1.925 0.635 1.00 0.00 C ATOM 347 O GLU A 19 6.321 -2.098 1.025 1.00 0.00 O ATOM 348 CB GLU A 19 3.104 -2.564 1.936 1.00 0.00 C ATOM 349 CG GLU A 19 3.606 -3.353 3.150 1.00 0.00 C ATOM 350 CD GLU A 19 2.572 -4.419 3.527 1.00 0.00 C ATOM 351 OE1 GLU A 19 2.645 -5.504 2.975 1.00 0.00 O ATOM 352 OE2 GLU A 19 1.727 -4.131 4.359 1.00 0.00 O ATOM 0 H GLU A 19 2.277 -0.629 0.787 1.00 0.00 H new ATOM 0 HA GLU A 19 4.579 -1.062 2.493 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.118 -2.149 2.145 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.995 -3.230 1.080 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.563 -3.823 2.922 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.774 -2.680 3.991 1.00 0.00 H new ATOM 359 N ALA A 20 4.834 -2.132 -0.620 1.00 0.00 N ATOM 360 CA ALA A 20 5.838 -2.595 -1.635 1.00 0.00 C ATOM 361 C ALA A 20 6.943 -1.538 -1.771 1.00 0.00 C ATOM 362 O ALA A 20 8.106 -1.874 -1.906 1.00 0.00 O ATOM 363 CB ALA A 20 5.068 -2.750 -2.952 1.00 0.00 C ATOM 0 H ALA A 20 3.891 -1.998 -0.984 1.00 0.00 H new ATOM 0 HA ALA A 20 6.311 -3.535 -1.351 1.00 0.00 H new ATOM 0 HB1 ALA A 20 5.749 -3.087 -3.734 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.272 -3.483 -2.824 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.636 -1.791 -3.236 1.00 0.00 H new ATOM 369 N HIS A 21 6.583 -0.271 -1.723 1.00 0.00 N ATOM 370 CA HIS A 21 7.599 0.829 -1.833 1.00 0.00 C ATOM 371 C HIS A 21 8.560 0.764 -0.634 1.00 0.00 C ATOM 372 O HIS A 21 9.743 1.014 -0.770 1.00 0.00 O ATOM 373 CB HIS A 21 6.803 2.141 -1.808 1.00 0.00 C ATOM 374 CG HIS A 21 6.336 2.485 -3.196 1.00 0.00 C ATOM 375 ND1 HIS A 21 7.178 3.052 -4.139 1.00 0.00 N ATOM 376 CD2 HIS A 21 5.118 2.348 -3.814 1.00 0.00 C ATOM 377 CE1 HIS A 21 6.461 3.234 -5.264 1.00 0.00 C ATOM 378 NE2 HIS A 21 5.200 2.821 -5.120 1.00 0.00 N ATOM 0 H HIS A 21 5.621 0.048 -1.611 1.00 0.00 H new ATOM 0 HA HIS A 21 8.195 0.745 -2.742 1.00 0.00 H new ATOM 0 HB2 HIS A 21 5.947 2.044 -1.141 1.00 0.00 H new ATOM 0 HB3 HIS A 21 7.424 2.946 -1.414 1.00 0.00 H new ATOM 0 HD1 HIS A 21 8.161 3.288 -4.005 1.00 0.00 H new ATOM 0 HD2 HIS A 21 4.231 1.936 -3.356 1.00 0.00 H new ATOM 0 HE1 HIS A 21 6.858 3.662 -6.173 1.00 0.00 H new ATOM 386 N LEU A 22 8.052 0.423 0.530 1.00 0.00 N ATOM 387 CA LEU A 22 8.909 0.323 1.756 1.00 0.00 C ATOM 388 C LEU A 22 9.743 -0.967 1.710 1.00 0.00 C ATOM 389 O LEU A 22 10.884 -0.983 2.136 1.00 0.00 O ATOM 390 CB LEU A 22 7.930 0.294 2.936 1.00 0.00 C ATOM 391 CG LEU A 22 8.490 1.106 4.107 1.00 0.00 C ATOM 392 CD1 LEU A 22 8.178 2.590 3.900 1.00 0.00 C ATOM 393 CD2 LEU A 22 7.841 0.629 5.409 1.00 0.00 C ATOM 0 H LEU A 22 7.067 0.207 0.683 1.00 0.00 H new ATOM 0 HA LEU A 22 9.610 1.154 1.838 1.00 0.00 H new ATOM 0 HB2 LEU A 22 6.967 0.701 2.629 1.00 0.00 H new ATOM 0 HB3 LEU A 22 7.756 -0.736 3.248 1.00 0.00 H new ATOM 0 HG LEU A 22 9.570 0.967 4.161 1.00 0.00 H new ATOM 0 HD11 LEU A 22 8.578 3.166 4.735 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.635 2.932 2.972 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.098 2.731 3.846 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.237 1.205 6.245 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.762 0.770 5.350 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.061 -0.428 5.559 1.00 0.00 H new ATOM 405 N GLN A 23 9.178 -2.037 1.196 1.00 0.00 N ATOM 406 CA GLN A 23 9.915 -3.333 1.110 1.00 0.00 C ATOM 407 C GLN A 23 10.977 -3.271 0.003 1.00 0.00 C ATOM 408 O GLN A 23 11.089 -2.293 -0.714 1.00 0.00 O ATOM 409 CB GLN A 23 8.850 -4.388 0.778 1.00 0.00 C ATOM 410 CG GLN A 23 8.295 -4.992 2.073 1.00 0.00 C ATOM 411 CD GLN A 23 8.430 -6.518 2.034 1.00 0.00 C ATOM 412 OE1 GLN A 23 9.495 -7.041 1.765 1.00 0.00 O ATOM 413 NE2 GLN A 23 7.392 -7.266 2.293 1.00 0.00 N ATOM 0 H GLN A 23 8.227 -2.063 0.829 1.00 0.00 H new ATOM 0 HA GLN A 23 10.437 -3.566 2.038 1.00 0.00 H new ATOM 0 HB2 GLN A 23 8.043 -3.935 0.203 1.00 0.00 H new ATOM 0 HB3 GLN A 23 9.283 -5.172 0.157 1.00 0.00 H new ATOM 0 HG2 GLN A 23 8.834 -4.592 2.932 1.00 0.00 H new ATOM 0 HG3 GLN A 23 7.248 -4.713 2.196 1.00 0.00 H new ATOM 0 HE21 GLN A 23 6.496 -6.834 2.519 1.00 0.00 H new ATOM 0 HE22 GLN A 23 7.477 -8.282 2.269 1.00 0.00 H new ATOM 422 N VAL A 24 11.755 -4.323 -0.122 1.00 0.00 N ATOM 423 CA VAL A 24 12.843 -4.402 -1.162 1.00 0.00 C ATOM 424 C VAL A 24 13.908 -3.295 -0.968 1.00 0.00 C ATOM 425 O VAL A 24 14.683 -3.019 -1.865 1.00 0.00 O ATOM 426 CB VAL A 24 12.147 -4.289 -2.537 1.00 0.00 C ATOM 427 CG1 VAL A 24 13.129 -4.639 -3.660 1.00 0.00 C ATOM 428 CG2 VAL A 24 10.959 -5.256 -2.619 1.00 0.00 C ATOM 0 H VAL A 24 11.681 -5.152 0.467 1.00 0.00 H new ATOM 0 HA VAL A 24 13.386 -5.344 -1.079 1.00 0.00 H new ATOM 0 HB VAL A 24 11.798 -3.263 -2.651 1.00 0.00 H new ATOM 0 HG11 VAL A 24 12.625 -4.555 -4.623 1.00 0.00 H new ATOM 0 HG12 VAL A 24 13.974 -3.951 -3.632 1.00 0.00 H new ATOM 0 HG13 VAL A 24 13.487 -5.660 -3.525 1.00 0.00 H new ATOM 0 HG21 VAL A 24 10.481 -5.163 -3.594 1.00 0.00 H new ATOM 0 HG22 VAL A 24 11.312 -6.278 -2.484 1.00 0.00 H new ATOM 0 HG23 VAL A 24 10.239 -5.015 -1.837 1.00 0.00 H new ATOM 438 N TRP A 25 13.962 -2.667 0.187 1.00 0.00 N ATOM 439 CA TRP A 25 14.978 -1.593 0.434 1.00 0.00 C ATOM 440 C TRP A 25 15.988 -2.076 1.484 1.00 0.00 C ATOM 441 O TRP A 25 17.188 -1.975 1.294 1.00 0.00 O ATOM 442 CB TRP A 25 14.183 -0.388 0.957 1.00 0.00 C ATOM 443 CG TRP A 25 14.076 0.657 -0.110 1.00 0.00 C ATOM 444 CD1 TRP A 25 12.959 0.924 -0.825 1.00 0.00 C ATOM 445 CD2 TRP A 25 15.099 1.579 -0.593 1.00 0.00 C ATOM 446 NE1 TRP A 25 13.228 1.949 -1.714 1.00 0.00 N ATOM 447 CE2 TRP A 25 14.534 2.386 -1.610 1.00 0.00 C ATOM 448 CE3 TRP A 25 16.446 1.790 -0.251 1.00 0.00 C ATOM 449 CZ2 TRP A 25 15.282 3.368 -2.264 1.00 0.00 C ATOM 450 CZ3 TRP A 25 17.201 2.775 -0.906 1.00 0.00 C ATOM 451 CH2 TRP A 25 16.620 3.563 -1.910 1.00 0.00 C ATOM 0 H TRP A 25 13.340 -2.855 0.973 1.00 0.00 H new ATOM 0 HA TRP A 25 15.539 -1.336 -0.464 1.00 0.00 H new ATOM 0 HB2 TRP A 25 13.188 -0.706 1.268 1.00 0.00 H new ATOM 0 HB3 TRP A 25 14.674 0.028 1.837 1.00 0.00 H new ATOM 0 HD1 TRP A 25 12.011 0.419 -0.719 1.00 0.00 H new ATOM 0 HE1 TRP A 25 12.545 2.335 -2.366 1.00 0.00 H new ATOM 0 HE3 TRP A 25 16.903 1.190 0.522 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 14.830 3.972 -3.037 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 18.235 2.927 -0.635 1.00 0.00 H new ATOM 0 HH2 TRP A 25 17.206 4.320 -2.409 1.00 0.00 H new ATOM 462 N ILE A 26 15.508 -2.603 2.586 1.00 0.00 N ATOM 463 CA ILE A 26 16.424 -3.103 3.657 1.00 0.00 C ATOM 464 C ILE A 26 16.680 -4.605 3.448 1.00 0.00 C ATOM 465 O ILE A 26 15.742 -5.382 3.383 1.00 0.00 O ATOM 466 CB ILE A 26 15.705 -2.851 4.993 1.00 0.00 C ATOM 467 CG1 ILE A 26 15.330 -1.365 5.128 1.00 0.00 C ATOM 468 CG2 ILE A 26 16.628 -3.236 6.154 1.00 0.00 C ATOM 469 CD1 ILE A 26 13.832 -1.176 4.866 1.00 0.00 C ATOM 0 H ILE A 26 14.514 -2.708 2.789 1.00 0.00 H new ATOM 0 HA ILE A 26 17.389 -2.597 3.639 1.00 0.00 H new ATOM 0 HB ILE A 26 14.798 -3.455 5.019 1.00 0.00 H new ATOM 0 HG12 ILE A 26 15.581 -1.008 6.127 1.00 0.00 H new ATOM 0 HG13 ILE A 26 15.909 -0.770 4.422 1.00 0.00 H new ATOM 0 HG21 ILE A 26 16.117 -3.057 7.100 1.00 0.00 H new ATOM 0 HG22 ILE A 26 16.889 -4.291 6.077 1.00 0.00 H new ATOM 0 HG23 ILE A 26 17.536 -2.634 6.112 1.00 0.00 H new ATOM 0 HD11 ILE A 26 13.576 -0.121 4.964 1.00 0.00 H new ATOM 0 HD12 ILE A 26 13.593 -1.516 3.858 1.00 0.00 H new ATOM 0 HD13 ILE A 26 13.260 -1.757 5.590 1.00 0.00 H new