USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=2 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 Single : A 12 GLN : amide:sc= -0.878 K(o=-0.88,f=-1.5) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 87:sc= 0.575 USER MOD Single : A 21 HIS : no HD1:sc= -4.49! C(o=-4.5!,f=-7!) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 114 N LEU A 7 -15.773 0.768 -0.833 1.00 0.00 N ATOM 115 CA LEU A 7 -14.481 1.376 -1.285 1.00 0.00 C ATOM 116 C LEU A 7 -13.275 0.728 -0.565 1.00 0.00 C ATOM 117 O LEU A 7 -12.239 1.346 -0.403 1.00 0.00 O ATOM 118 CB LEU A 7 -14.624 2.871 -0.978 1.00 0.00 C ATOM 119 CG LEU A 7 -13.679 3.691 -1.862 1.00 0.00 C ATOM 120 CD1 LEU A 7 -14.360 4.005 -3.198 1.00 0.00 C ATOM 121 CD2 LEU A 7 -13.331 5.000 -1.151 1.00 0.00 C ATOM 0 HA LEU A 7 -14.288 1.211 -2.345 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -15.654 3.186 -1.146 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -14.401 3.056 0.073 1.00 0.00 H new ATOM 0 HG LEU A 7 -12.770 3.118 -2.047 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -13.684 4.588 -3.823 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -14.611 3.074 -3.706 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -15.270 4.577 -3.017 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -12.659 5.586 -1.777 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -14.243 5.568 -0.967 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -12.843 4.780 -0.202 1.00 0.00 H new ATOM 133 N ILE A 8 -13.405 -0.517 -0.143 1.00 0.00 N ATOM 134 CA ILE A 8 -12.275 -1.223 0.557 1.00 0.00 C ATOM 135 C ILE A 8 -11.173 -1.570 -0.457 1.00 0.00 C ATOM 136 O ILE A 8 -10.014 -1.265 -0.247 1.00 0.00 O ATOM 137 CB ILE A 8 -12.900 -2.489 1.181 1.00 0.00 C ATOM 138 CG1 ILE A 8 -13.616 -2.100 2.479 1.00 0.00 C ATOM 139 CG2 ILE A 8 -11.824 -3.539 1.491 1.00 0.00 C ATOM 140 CD1 ILE A 8 -14.449 -3.276 3.001 1.00 0.00 C ATOM 0 H ILE A 8 -14.251 -1.075 -0.255 1.00 0.00 H new ATOM 0 HA ILE A 8 -11.807 -0.608 1.325 1.00 0.00 H new ATOM 0 HB ILE A 8 -13.605 -2.919 0.470 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -12.885 -1.802 3.230 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -14.261 -1.239 2.303 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -12.292 -4.420 1.930 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -11.313 -3.820 0.570 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -11.102 -3.123 2.194 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -14.952 -2.985 3.923 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -15.193 -3.555 2.255 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -13.796 -4.126 3.197 1.00 0.00 H new ATOM 152 N TRP A 9 -11.541 -2.199 -1.552 1.00 0.00 N ATOM 153 CA TRP A 9 -10.540 -2.576 -2.610 1.00 0.00 C ATOM 154 C TRP A 9 -9.857 -1.315 -3.162 1.00 0.00 C ATOM 155 O TRP A 9 -8.664 -1.307 -3.400 1.00 0.00 O ATOM 156 CB TRP A 9 -11.326 -3.266 -3.732 1.00 0.00 C ATOM 157 CG TRP A 9 -11.832 -4.600 -3.278 1.00 0.00 C ATOM 158 CD1 TRP A 9 -13.135 -4.962 -3.245 1.00 0.00 C ATOM 159 CD2 TRP A 9 -11.075 -5.748 -2.796 1.00 0.00 C ATOM 160 NE1 TRP A 9 -13.226 -6.259 -2.775 1.00 0.00 N ATOM 161 CE2 TRP A 9 -11.985 -6.786 -2.484 1.00 0.00 C ATOM 162 CE3 TRP A 9 -9.704 -5.987 -2.603 1.00 0.00 C ATOM 163 CZ2 TRP A 9 -11.546 -8.019 -1.997 1.00 0.00 C ATOM 164 CZ3 TRP A 9 -9.260 -7.224 -2.114 1.00 0.00 C ATOM 165 CH2 TRP A 9 -10.177 -8.237 -1.811 1.00 0.00 C ATOM 0 H TRP A 9 -12.502 -2.470 -1.761 1.00 0.00 H new ATOM 0 HA TRP A 9 -9.769 -3.230 -2.202 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -12.163 -2.638 -4.036 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -10.688 -3.392 -4.606 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -13.968 -4.340 -3.538 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -14.104 -6.765 -2.658 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -8.987 -5.213 -2.833 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -12.258 -8.798 -1.766 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -8.204 -7.396 -1.970 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -9.828 -9.187 -1.434 1.00 0.00 H new ATOM 176 N TRP A 10 -10.616 -0.259 -3.361 1.00 0.00 N ATOM 177 CA TRP A 10 -10.041 1.021 -3.894 1.00 0.00 C ATOM 178 C TRP A 10 -8.993 1.601 -2.928 1.00 0.00 C ATOM 179 O TRP A 10 -8.092 2.302 -3.349 1.00 0.00 O ATOM 180 CB TRP A 10 -11.228 1.985 -4.029 1.00 0.00 C ATOM 181 CG TRP A 10 -12.038 1.648 -5.245 1.00 0.00 C ATOM 182 CD1 TRP A 10 -13.329 1.238 -5.233 1.00 0.00 C ATOM 183 CD2 TRP A 10 -11.637 1.687 -6.646 1.00 0.00 C ATOM 184 NE1 TRP A 10 -13.744 1.025 -6.537 1.00 0.00 N ATOM 185 CE2 TRP A 10 -12.737 1.287 -7.442 1.00 0.00 C ATOM 186 CE3 TRP A 10 -10.438 2.026 -7.298 1.00 0.00 C ATOM 187 CZ2 TRP A 10 -12.649 1.226 -8.833 1.00 0.00 C ATOM 188 CZ3 TRP A 10 -10.346 1.966 -8.695 1.00 0.00 C ATOM 189 CH2 TRP A 10 -11.449 1.567 -9.463 1.00 0.00 C ATOM 0 H TRP A 10 -11.618 -0.230 -3.175 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.535 0.859 -4.846 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -11.855 1.927 -3.139 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -10.866 3.011 -4.098 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -13.936 1.100 -4.350 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -14.680 0.713 -6.796 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -9.581 2.335 -6.717 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -13.502 0.917 -9.419 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -9.419 2.229 -9.183 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -11.371 1.523 -10.539 1.00 0.00 H new ATOM 200 N LEU A 11 -9.108 1.320 -1.647 1.00 0.00 N ATOM 201 CA LEU A 11 -8.125 1.853 -0.651 1.00 0.00 C ATOM 202 C LEU A 11 -7.029 0.817 -0.353 1.00 0.00 C ATOM 203 O LEU A 11 -5.858 1.155 -0.317 1.00 0.00 O ATOM 204 CB LEU A 11 -8.947 2.155 0.612 1.00 0.00 C ATOM 205 CG LEU A 11 -9.272 3.655 0.710 1.00 0.00 C ATOM 206 CD1 LEU A 11 -7.986 4.466 0.902 1.00 0.00 C ATOM 207 CD2 LEU A 11 -9.988 4.128 -0.561 1.00 0.00 C ATOM 0 H LEU A 11 -9.847 0.740 -1.250 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.615 2.741 -1.025 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -9.872 1.579 0.595 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.392 1.841 1.496 1.00 0.00 H new ATOM 0 HG LEU A 11 -9.925 3.809 1.569 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.231 5.526 0.970 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.489 4.149 1.819 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.322 4.301 0.054 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.212 5.191 -0.478 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -9.345 3.959 -1.425 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.916 3.570 -0.685 1.00 0.00 H new ATOM 219 N GLN A 12 -7.397 -0.431 -0.142 1.00 0.00 N ATOM 220 CA GLN A 12 -6.375 -1.494 0.159 1.00 0.00 C ATOM 221 C GLN A 12 -5.349 -1.638 -0.979 1.00 0.00 C ATOM 222 O GLN A 12 -4.221 -2.025 -0.734 1.00 0.00 O ATOM 223 CB GLN A 12 -7.151 -2.804 0.387 1.00 0.00 C ATOM 224 CG GLN A 12 -7.829 -3.292 -0.898 1.00 0.00 C ATOM 225 CD GLN A 12 -6.929 -4.291 -1.636 1.00 0.00 C ATOM 226 OE1 GLN A 12 -6.570 -4.062 -2.772 1.00 0.00 O ATOM 227 NE2 GLN A 12 -6.552 -5.391 -1.045 1.00 0.00 N ATOM 0 H GLN A 12 -8.362 -0.759 -0.165 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.797 -1.228 1.044 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -6.469 -3.572 0.753 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.904 -2.651 1.160 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -8.782 -3.762 -0.657 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -8.047 -2.443 -1.546 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -6.853 -5.586 -0.090 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -5.957 -6.057 -1.538 1.00 0.00 H new ATOM 236 N TYR A 13 -5.714 -1.329 -2.207 1.00 0.00 N ATOM 237 CA TYR A 13 -4.742 -1.448 -3.344 1.00 0.00 C ATOM 238 C TYR A 13 -3.608 -0.426 -3.167 1.00 0.00 C ATOM 239 O TYR A 13 -2.450 -0.730 -3.400 1.00 0.00 O ATOM 240 CB TYR A 13 -5.546 -1.153 -4.618 1.00 0.00 C ATOM 241 CG TYR A 13 -5.056 -2.034 -5.743 1.00 0.00 C ATOM 242 CD1 TYR A 13 -5.484 -3.364 -5.826 1.00 0.00 C ATOM 243 CD2 TYR A 13 -4.176 -1.519 -6.701 1.00 0.00 C ATOM 244 CE1 TYR A 13 -5.032 -4.179 -6.868 1.00 0.00 C ATOM 245 CE2 TYR A 13 -3.725 -2.334 -7.744 1.00 0.00 C ATOM 246 CZ TYR A 13 -4.152 -3.665 -7.827 1.00 0.00 C ATOM 247 OH TYR A 13 -3.707 -4.471 -8.855 1.00 0.00 O ATOM 0 H TYR A 13 -6.643 -1.000 -2.468 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.284 -2.436 -3.389 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.607 -1.330 -4.440 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.440 -0.103 -4.892 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.163 -3.760 -5.086 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.845 -0.493 -6.635 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.362 -5.205 -6.933 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.047 -1.937 -8.485 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.104 -3.960 -9.434 1.00 0.00 H new ATOM 257 N PHE A 14 -3.945 0.775 -2.746 1.00 0.00 N ATOM 258 CA PHE A 14 -2.906 1.833 -2.534 1.00 0.00 C ATOM 259 C PHE A 14 -2.073 1.503 -1.287 1.00 0.00 C ATOM 260 O PHE A 14 -0.873 1.702 -1.282 1.00 0.00 O ATOM 261 CB PHE A 14 -3.675 3.148 -2.346 1.00 0.00 C ATOM 262 CG PHE A 14 -2.761 4.314 -2.641 1.00 0.00 C ATOM 263 CD1 PHE A 14 -2.635 4.791 -3.952 1.00 0.00 C ATOM 264 CD2 PHE A 14 -2.037 4.918 -1.605 1.00 0.00 C ATOM 265 CE1 PHE A 14 -1.787 5.871 -4.226 1.00 0.00 C ATOM 266 CE2 PHE A 14 -1.190 5.998 -1.880 1.00 0.00 C ATOM 267 CZ PHE A 14 -1.065 6.474 -3.190 1.00 0.00 C ATOM 0 H PHE A 14 -4.901 1.066 -2.540 1.00 0.00 H new ATOM 0 HA PHE A 14 -2.215 1.901 -3.374 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -4.540 3.174 -3.009 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -4.053 3.218 -1.326 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -3.192 4.326 -4.752 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -2.132 4.550 -0.594 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.690 6.239 -5.237 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -0.633 6.464 -1.081 1.00 0.00 H new ATOM 0 HZ PHE A 14 -0.411 7.307 -3.402 1.00 0.00 H new ATOM 277 N ILE A 15 -2.697 0.995 -0.242 1.00 0.00 N ATOM 278 CA ILE A 15 -1.940 0.641 1.005 1.00 0.00 C ATOM 279 C ILE A 15 -0.872 -0.408 0.654 1.00 0.00 C ATOM 280 O ILE A 15 0.289 -0.237 0.967 1.00 0.00 O ATOM 281 CB ILE A 15 -2.984 0.091 1.996 1.00 0.00 C ATOM 282 CG1 ILE A 15 -3.930 1.224 2.429 1.00 0.00 C ATOM 283 CG2 ILE A 15 -2.286 -0.476 3.239 1.00 0.00 C ATOM 284 CD1 ILE A 15 -5.113 0.651 3.218 1.00 0.00 C ATOM 0 H ILE A 15 -3.699 0.811 -0.202 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.423 1.493 1.446 1.00 0.00 H new ATOM 0 HB ILE A 15 -3.550 -0.701 1.505 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.389 1.945 3.042 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -4.293 1.760 1.552 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -3.034 -0.862 3.932 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -1.615 -1.283 2.943 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.713 0.313 3.726 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.776 1.462 3.520 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.661 -0.053 2.592 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.744 0.136 4.105 1.00 0.00 H new ATOM 296 N THR A 16 -1.260 -1.477 -0.008 1.00 0.00 N ATOM 297 CA THR A 16 -0.276 -2.543 -0.405 1.00 0.00 C ATOM 298 C THR A 16 0.840 -1.934 -1.273 1.00 0.00 C ATOM 299 O THR A 16 1.992 -2.308 -1.155 1.00 0.00 O ATOM 300 CB THR A 16 -1.084 -3.580 -1.203 1.00 0.00 C ATOM 301 OG1 THR A 16 -2.140 -4.084 -0.394 1.00 0.00 O ATOM 302 CG2 THR A 16 -0.187 -4.746 -1.631 1.00 0.00 C ATOM 0 H THR A 16 -2.223 -1.658 -0.292 1.00 0.00 H new ATOM 0 HA THR A 16 0.205 -2.998 0.461 1.00 0.00 H new ATOM 0 HB THR A 16 -1.489 -3.095 -2.091 1.00 0.00 H new ATOM 0 HG1 THR A 16 -2.924 -3.502 -0.479 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.776 -5.470 -2.194 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.623 -4.371 -2.257 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.231 -5.227 -0.747 1.00 0.00 H new ATOM 310 N ARG A 17 0.505 -0.995 -2.134 1.00 0.00 N ATOM 311 CA ARG A 17 1.539 -0.349 -3.008 1.00 0.00 C ATOM 312 C ARG A 17 2.555 0.412 -2.141 1.00 0.00 C ATOM 313 O ARG A 17 3.743 0.370 -2.403 1.00 0.00 O ATOM 314 CB ARG A 17 0.772 0.618 -3.921 1.00 0.00 C ATOM 315 CG ARG A 17 1.304 0.516 -5.353 1.00 0.00 C ATOM 316 CD ARG A 17 0.454 -0.479 -6.151 1.00 0.00 C ATOM 317 NE ARG A 17 1.266 -0.800 -7.359 1.00 0.00 N ATOM 318 CZ ARG A 17 1.645 -2.031 -7.590 1.00 0.00 C ATOM 319 NH1 ARG A 17 2.609 -2.560 -6.878 1.00 0.00 N ATOM 320 NH2 ARG A 17 1.054 -2.728 -8.528 1.00 0.00 N ATOM 0 H ARG A 17 -0.445 -0.649 -2.268 1.00 0.00 H new ATOM 0 HA ARG A 17 2.097 -1.082 -3.591 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -0.292 0.383 -3.902 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.880 1.639 -3.556 1.00 0.00 H new ATOM 0 HG2 ARG A 17 1.279 1.495 -5.831 1.00 0.00 H new ATOM 0 HG3 ARG A 17 2.345 0.193 -5.342 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.244 -1.375 -5.567 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -0.507 -0.045 -6.426 1.00 0.00 H new ATOM 0 HE ARG A 17 1.527 -0.058 -8.008 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.062 -2.013 -6.146 1.00 0.00 H new ATOM 0 HH12 ARG A 17 2.907 -3.519 -7.056 1.00 0.00 H new ATOM 0 HH21 ARG A 17 0.301 -2.311 -9.076 1.00 0.00 H new ATOM 0 HH22 ARG A 17 1.347 -3.688 -8.711 1.00 0.00 H new ATOM 334 N ALA A 18 2.089 1.095 -1.115 1.00 0.00 N ATOM 335 CA ALA A 18 3.011 1.858 -0.215 1.00 0.00 C ATOM 336 C ALA A 18 3.913 0.883 0.556 1.00 0.00 C ATOM 337 O ALA A 18 5.115 1.064 0.622 1.00 0.00 O ATOM 338 CB ALA A 18 2.106 2.644 0.740 1.00 0.00 C ATOM 0 H ALA A 18 1.102 1.154 -0.864 1.00 0.00 H new ATOM 0 HA ALA A 18 3.667 2.528 -0.771 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.720 3.226 1.427 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.468 3.316 0.166 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.485 1.950 1.307 1.00 0.00 H new ATOM 344 N GLU A 19 3.336 -0.150 1.127 1.00 0.00 N ATOM 345 CA GLU A 19 4.140 -1.158 1.892 1.00 0.00 C ATOM 346 C GLU A 19 5.162 -1.847 0.969 1.00 0.00 C ATOM 347 O GLU A 19 6.240 -2.210 1.406 1.00 0.00 O ATOM 348 CB GLU A 19 3.123 -2.170 2.436 1.00 0.00 C ATOM 349 CG GLU A 19 2.719 -1.783 3.865 1.00 0.00 C ATOM 350 CD GLU A 19 1.242 -1.371 3.906 1.00 0.00 C ATOM 351 OE1 GLU A 19 0.964 -0.207 3.669 1.00 0.00 O ATOM 352 OE2 GLU A 19 0.416 -2.228 4.181 1.00 0.00 O ATOM 0 H GLU A 19 2.334 -0.339 1.095 1.00 0.00 H new ATOM 0 HA GLU A 19 4.711 -0.695 2.697 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.243 -2.196 1.794 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.553 -3.172 2.428 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.888 -2.623 4.538 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.343 -0.961 4.217 1.00 0.00 H new ATOM 359 N ALA A 20 4.835 -2.023 -0.298 1.00 0.00 N ATOM 360 CA ALA A 20 5.784 -2.681 -1.254 1.00 0.00 C ATOM 361 C ALA A 20 7.088 -1.874 -1.335 1.00 0.00 C ATOM 362 O ALA A 20 8.157 -2.396 -1.066 1.00 0.00 O ATOM 363 CB ALA A 20 5.061 -2.700 -2.606 1.00 0.00 C ATOM 0 H ALA A 20 3.946 -1.736 -0.708 1.00 0.00 H new ATOM 0 HA ALA A 20 6.054 -3.689 -0.940 1.00 0.00 H new ATOM 0 HB1 ALA A 20 5.700 -3.169 -3.354 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.134 -3.266 -2.515 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.834 -1.679 -2.912 1.00 0.00 H new ATOM 369 N HIS A 21 7.008 -0.608 -1.689 1.00 0.00 N ATOM 370 CA HIS A 21 8.251 0.226 -1.774 1.00 0.00 C ATOM 371 C HIS A 21 8.798 0.544 -0.371 1.00 0.00 C ATOM 372 O HIS A 21 9.978 0.796 -0.216 1.00 0.00 O ATOM 373 CB HIS A 21 7.880 1.502 -2.559 1.00 0.00 C ATOM 374 CG HIS A 21 7.044 2.470 -1.750 1.00 0.00 C ATOM 375 ND1 HIS A 21 7.527 3.127 -0.627 1.00 0.00 N ATOM 376 CD2 HIS A 21 5.754 2.911 -1.909 1.00 0.00 C ATOM 377 CE1 HIS A 21 6.546 3.917 -0.162 1.00 0.00 C ATOM 378 NE2 HIS A 21 5.443 3.824 -0.906 1.00 0.00 N ATOM 0 H HIS A 21 6.142 -0.122 -1.921 1.00 0.00 H new ATOM 0 HA HIS A 21 9.050 -0.308 -2.288 1.00 0.00 H new ATOM 0 HB2 HIS A 21 8.793 2.001 -2.883 1.00 0.00 H new ATOM 0 HB3 HIS A 21 7.333 1.222 -3.459 1.00 0.00 H new ATOM 0 HD2 HIS A 21 5.082 2.597 -2.694 1.00 0.00 H new ATOM 0 HE1 HIS A 21 6.639 4.550 0.708 1.00 0.00 H new ATOM 0 HE2 HIS A 21 4.560 4.317 -0.769 1.00 0.00 H new ATOM 386 N LEU A 22 7.958 0.533 0.644 1.00 0.00 N ATOM 387 CA LEU A 22 8.425 0.832 2.039 1.00 0.00 C ATOM 388 C LEU A 22 9.266 -0.330 2.594 1.00 0.00 C ATOM 389 O LEU A 22 10.150 -0.116 3.401 1.00 0.00 O ATOM 390 CB LEU A 22 7.145 1.023 2.864 1.00 0.00 C ATOM 391 CG LEU A 22 7.491 1.429 4.302 1.00 0.00 C ATOM 392 CD1 LEU A 22 6.691 2.672 4.699 1.00 0.00 C ATOM 393 CD2 LEU A 22 7.144 0.278 5.252 1.00 0.00 C ATOM 0 H LEU A 22 6.962 0.328 0.563 1.00 0.00 H new ATOM 0 HA LEU A 22 9.062 1.716 2.072 1.00 0.00 H new ATOM 0 HB2 LEU A 22 6.519 1.788 2.404 1.00 0.00 H new ATOM 0 HB3 LEU A 22 6.567 0.099 2.869 1.00 0.00 H new ATOM 0 HG LEU A 22 8.556 1.652 4.366 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.942 2.955 5.721 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.936 3.493 4.025 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.625 2.455 4.634 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.389 0.564 6.275 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.079 0.057 5.182 1.00 0.00 H new ATOM 0 HD23 LEU A 22 7.717 -0.607 4.976 1.00 0.00 H new ATOM 405 N GLN A 23 9.004 -1.548 2.171 1.00 0.00 N ATOM 406 CA GLN A 23 9.795 -2.714 2.681 1.00 0.00 C ATOM 407 C GLN A 23 11.009 -3.001 1.775 1.00 0.00 C ATOM 408 O GLN A 23 11.355 -4.146 1.544 1.00 0.00 O ATOM 409 CB GLN A 23 8.812 -3.893 2.688 1.00 0.00 C ATOM 410 CG GLN A 23 8.772 -4.529 4.082 1.00 0.00 C ATOM 411 CD GLN A 23 7.317 -4.722 4.520 1.00 0.00 C ATOM 412 OE1 GLN A 23 6.789 -5.811 4.435 1.00 0.00 O ATOM 413 NE2 GLN A 23 6.642 -3.707 4.986 1.00 0.00 N ATOM 0 H GLN A 23 8.277 -1.783 1.495 1.00 0.00 H new ATOM 0 HA GLN A 23 10.204 -2.525 3.673 1.00 0.00 H new ATOM 0 HB2 GLN A 23 7.817 -3.550 2.406 1.00 0.00 H new ATOM 0 HB3 GLN A 23 9.114 -4.635 1.949 1.00 0.00 H new ATOM 0 HG2 GLN A 23 9.288 -5.489 4.069 1.00 0.00 H new ATOM 0 HG3 GLN A 23 9.296 -3.895 4.797 1.00 0.00 H new ATOM 0 HE21 GLN A 23 7.084 -2.791 5.058 1.00 0.00 H new ATOM 0 HE22 GLN A 23 5.672 -3.830 5.278 1.00 0.00 H new ATOM 422 N VAL A 24 11.664 -1.979 1.268 1.00 0.00 N ATOM 423 CA VAL A 24 12.857 -2.193 0.386 1.00 0.00 C ATOM 424 C VAL A 24 14.103 -1.670 1.107 1.00 0.00 C ATOM 425 O VAL A 24 15.041 -2.403 1.360 1.00 0.00 O ATOM 426 CB VAL A 24 12.574 -1.410 -0.908 1.00 0.00 C ATOM 427 CG1 VAL A 24 13.740 -1.579 -1.888 1.00 0.00 C ATOM 428 CG2 VAL A 24 11.294 -1.936 -1.566 1.00 0.00 C ATOM 0 H VAL A 24 11.421 -1.002 1.429 1.00 0.00 H new ATOM 0 HA VAL A 24 13.033 -3.244 0.155 1.00 0.00 H new ATOM 0 HB VAL A 24 12.454 -0.356 -0.658 1.00 0.00 H new ATOM 0 HG11 VAL A 24 13.531 -1.022 -2.801 1.00 0.00 H new ATOM 0 HG12 VAL A 24 14.655 -1.201 -1.433 1.00 0.00 H new ATOM 0 HG13 VAL A 24 13.864 -2.635 -2.128 1.00 0.00 H new ATOM 0 HG21 VAL A 24 11.099 -1.377 -2.482 1.00 0.00 H new ATOM 0 HG22 VAL A 24 11.415 -2.993 -1.805 1.00 0.00 H new ATOM 0 HG23 VAL A 24 10.455 -1.813 -0.881 1.00 0.00 H new ATOM 438 N TRP A 25 14.094 -0.409 1.443 1.00 0.00 N ATOM 439 CA TRP A 25 15.249 0.209 2.161 1.00 0.00 C ATOM 440 C TRP A 25 14.761 0.752 3.509 1.00 0.00 C ATOM 441 O TRP A 25 14.178 1.819 3.582 1.00 0.00 O ATOM 442 CB TRP A 25 15.760 1.337 1.255 1.00 0.00 C ATOM 443 CG TRP A 25 16.692 0.769 0.231 1.00 0.00 C ATOM 444 CD1 TRP A 25 16.469 0.763 -1.103 1.00 0.00 C ATOM 445 CD2 TRP A 25 17.985 0.128 0.434 1.00 0.00 C ATOM 446 NE1 TRP A 25 17.540 0.158 -1.732 1.00 0.00 N ATOM 447 CE2 TRP A 25 18.502 -0.251 -0.829 1.00 0.00 C ATOM 448 CE3 TRP A 25 18.752 -0.160 1.577 1.00 0.00 C ATOM 449 CZ2 TRP A 25 19.736 -0.892 -0.951 1.00 0.00 C ATOM 450 CZ3 TRP A 25 19.992 -0.804 1.458 1.00 0.00 C ATOM 451 CH2 TRP A 25 20.484 -1.170 0.198 1.00 0.00 C ATOM 0 H TRP A 25 13.324 0.230 1.248 1.00 0.00 H new ATOM 0 HA TRP A 25 16.049 -0.503 2.363 1.00 0.00 H new ATOM 0 HB2 TRP A 25 14.922 1.832 0.765 1.00 0.00 H new ATOM 0 HB3 TRP A 25 16.273 2.092 1.850 1.00 0.00 H new ATOM 0 HD1 TRP A 25 15.596 1.165 -1.596 1.00 0.00 H new ATOM 0 HE1 TRP A 25 17.612 0.029 -2.741 1.00 0.00 H new ATOM 0 HE3 TRP A 25 18.383 0.117 2.554 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 20.110 -1.171 -1.925 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 20.572 -1.019 2.343 1.00 0.00 H new ATOM 0 HH2 TRP A 25 21.440 -1.666 0.114 1.00 0.00 H new ATOM 462 N ILE A 26 14.997 0.017 4.570 1.00 0.00 N ATOM 463 CA ILE A 26 14.553 0.464 5.930 1.00 0.00 C ATOM 464 C ILE A 26 15.769 0.636 6.864 1.00 0.00 C ATOM 465 O ILE A 26 16.146 -0.282 7.571 1.00 0.00 O ATOM 466 CB ILE A 26 13.572 -0.613 6.446 1.00 0.00 C ATOM 467 CG1 ILE A 26 14.165 -2.027 6.309 1.00 0.00 C ATOM 468 CG2 ILE A 26 12.268 -0.547 5.644 1.00 0.00 C ATOM 469 CD1 ILE A 26 13.628 -2.927 7.427 1.00 0.00 C ATOM 0 H ILE A 26 15.482 -0.880 4.552 1.00 0.00 H new ATOM 0 HA ILE A 26 14.059 1.435 5.895 1.00 0.00 H new ATOM 0 HB ILE A 26 13.384 -0.414 7.501 1.00 0.00 H new ATOM 0 HG12 ILE A 26 13.907 -2.447 5.337 1.00 0.00 H new ATOM 0 HG13 ILE A 26 15.253 -1.981 6.358 1.00 0.00 H new ATOM 0 HG21 ILE A 26 11.577 -1.307 6.009 1.00 0.00 H new ATOM 0 HG22 ILE A 26 11.818 0.439 5.762 1.00 0.00 H new ATOM 0 HG23 ILE A 26 12.480 -0.726 4.590 1.00 0.00 H new ATOM 0 HD11 ILE A 26 14.051 -3.926 7.325 1.00 0.00 H new ATOM 0 HD12 ILE A 26 13.908 -2.512 8.395 1.00 0.00 H new ATOM 0 HD13 ILE A 26 12.542 -2.984 7.358 1.00 0.00 H new