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 Set 1.1: A 12 GLN : amide:sc= 0.229 X(o=0.57,f=0.62) USER MOD Set 1.2: A 16 THR OG1 : rot -130:sc= 0.342 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HD1:sc= -0.0599 X(o=-0.06,f=-0.059) USER MOD Single : A 23 GLN : amide:sc= -0.0248 K(o=-0.025,f=-2) USER MOD ----------------------------------------------------------------- ATOM 114 N LEU A 7 -15.479 1.540 -2.096 1.00 0.00 N ATOM 115 CA LEU A 7 -14.074 1.997 -2.340 1.00 0.00 C ATOM 116 C LEU A 7 -13.083 1.279 -1.401 1.00 0.00 C ATOM 117 O LEU A 7 -11.886 1.460 -1.537 1.00 0.00 O ATOM 118 CB LEU A 7 -14.080 3.509 -2.074 1.00 0.00 C ATOM 119 CG LEU A 7 -12.885 4.168 -2.775 1.00 0.00 C ATOM 120 CD1 LEU A 7 -13.217 4.421 -4.248 1.00 0.00 C ATOM 121 CD2 LEU A 7 -12.563 5.502 -2.094 1.00 0.00 C ATOM 0 HA LEU A 7 -13.752 1.767 -3.356 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -15.011 3.947 -2.435 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -14.033 3.698 -1.002 1.00 0.00 H new ATOM 0 HG LEU A 7 -12.024 3.503 -2.708 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -12.363 4.889 -4.738 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -13.442 3.474 -4.738 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -14.082 5.081 -4.318 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -11.714 5.969 -2.593 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -13.429 6.161 -2.157 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -12.317 5.326 -1.047 1.00 0.00 H new ATOM 133 N ILE A 8 -13.554 0.472 -0.462 1.00 0.00 N ATOM 134 CA ILE A 8 -12.626 -0.255 0.476 1.00 0.00 C ATOM 135 C ILE A 8 -11.546 -0.999 -0.325 1.00 0.00 C ATOM 136 O ILE A 8 -10.378 -0.948 0.017 1.00 0.00 O ATOM 137 CB ILE A 8 -13.501 -1.244 1.272 1.00 0.00 C ATOM 138 CG1 ILE A 8 -14.474 -0.469 2.176 1.00 0.00 C ATOM 139 CG2 ILE A 8 -12.612 -2.145 2.144 1.00 0.00 C ATOM 140 CD1 ILE A 8 -15.275 -1.440 3.051 1.00 0.00 C ATOM 0 H ILE A 8 -14.545 0.288 -0.308 1.00 0.00 H new ATOM 0 HA ILE A 8 -12.112 0.433 1.147 1.00 0.00 H new ATOM 0 HB ILE A 8 -14.065 -1.858 0.570 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -13.920 0.227 2.806 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -15.153 0.126 1.565 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -13.237 -2.841 2.703 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -11.926 -2.704 1.508 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -12.042 -1.530 2.840 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -15.960 -0.878 3.686 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -15.844 -2.118 2.415 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -14.592 -2.016 3.675 1.00 0.00 H new ATOM 152 N TRP A 9 -11.929 -1.677 -1.387 1.00 0.00 N ATOM 153 CA TRP A 9 -10.927 -2.420 -2.221 1.00 0.00 C ATOM 154 C TRP A 9 -9.900 -1.444 -2.817 1.00 0.00 C ATOM 155 O TRP A 9 -8.718 -1.731 -2.833 1.00 0.00 O ATOM 156 CB TRP A 9 -11.724 -3.121 -3.330 1.00 0.00 C ATOM 157 CG TRP A 9 -11.848 -4.578 -3.012 1.00 0.00 C ATOM 158 CD1 TRP A 9 -10.825 -5.464 -3.024 1.00 0.00 C ATOM 159 CD2 TRP A 9 -13.037 -5.334 -2.636 1.00 0.00 C ATOM 160 NE1 TRP A 9 -11.307 -6.712 -2.678 1.00 0.00 N ATOM 161 CE2 TRP A 9 -12.665 -6.685 -2.430 1.00 0.00 C ATOM 162 CE3 TRP A 9 -14.387 -4.984 -2.455 1.00 0.00 C ATOM 163 CZ2 TRP A 9 -13.601 -7.654 -2.058 1.00 0.00 C ATOM 164 CZ3 TRP A 9 -15.329 -5.955 -2.081 1.00 0.00 C ATOM 165 CH2 TRP A 9 -14.938 -7.286 -1.883 1.00 0.00 C ATOM 0 H TRP A 9 -12.894 -1.747 -1.711 1.00 0.00 H new ATOM 0 HA TRP A 9 -10.370 -3.143 -1.626 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -12.713 -2.672 -3.420 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -11.225 -2.989 -4.290 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -9.798 -5.233 -3.265 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -10.730 -7.551 -2.614 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -14.701 -3.962 -2.605 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -13.294 -8.678 -1.907 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -16.363 -5.674 -1.945 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -15.669 -8.027 -1.595 1.00 0.00 H new ATOM 176 N TRP A 10 -10.343 -0.297 -3.295 1.00 0.00 N ATOM 177 CA TRP A 10 -9.400 0.713 -3.882 1.00 0.00 C ATOM 178 C TRP A 10 -8.383 1.155 -2.819 1.00 0.00 C ATOM 179 O TRP A 10 -7.208 1.300 -3.103 1.00 0.00 O ATOM 180 CB TRP A 10 -10.266 1.898 -4.328 1.00 0.00 C ATOM 181 CG TRP A 10 -9.910 2.284 -5.729 1.00 0.00 C ATOM 182 CD1 TRP A 10 -10.704 2.101 -6.809 1.00 0.00 C ATOM 183 CD2 TRP A 10 -8.688 2.910 -6.221 1.00 0.00 C ATOM 184 NE1 TRP A 10 -10.050 2.575 -7.931 1.00 0.00 N ATOM 185 CE2 TRP A 10 -8.805 3.083 -7.621 1.00 0.00 C ATOM 186 CE3 TRP A 10 -7.504 3.341 -5.597 1.00 0.00 C ATOM 187 CZ2 TRP A 10 -7.782 3.663 -8.373 1.00 0.00 C ATOM 188 CZ3 TRP A 10 -6.475 3.924 -6.349 1.00 0.00 C ATOM 189 CH2 TRP A 10 -6.612 4.084 -7.735 1.00 0.00 C ATOM 0 H TRP A 10 -11.324 -0.019 -3.302 1.00 0.00 H new ATOM 0 HA TRP A 10 -8.838 0.303 -4.721 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -11.321 1.631 -4.271 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -10.114 2.744 -3.658 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -11.688 1.657 -6.797 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -10.440 2.552 -8.873 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -7.387 3.222 -4.530 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -7.894 3.786 -9.440 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.571 4.252 -5.858 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -5.814 4.532 -8.309 1.00 0.00 H new ATOM 200 N LEU A 11 -8.831 1.359 -1.597 1.00 0.00 N ATOM 201 CA LEU A 11 -7.903 1.782 -0.496 1.00 0.00 C ATOM 202 C LEU A 11 -6.868 0.674 -0.248 1.00 0.00 C ATOM 203 O LEU A 11 -5.690 0.949 -0.119 1.00 0.00 O ATOM 204 CB LEU A 11 -8.779 1.989 0.748 1.00 0.00 C ATOM 205 CG LEU A 11 -9.198 3.460 0.854 1.00 0.00 C ATOM 206 CD1 LEU A 11 -10.569 3.658 0.202 1.00 0.00 C ATOM 207 CD2 LEU A 11 -9.278 3.867 2.329 1.00 0.00 C ATOM 0 H LEU A 11 -9.805 1.249 -1.316 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.362 2.694 -0.746 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -9.663 1.354 0.691 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.231 1.693 1.642 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.460 4.078 0.342 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -10.861 4.705 0.280 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -10.517 3.374 -0.849 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -11.307 3.036 0.710 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -9.576 4.913 2.402 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.013 3.244 2.839 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -8.302 3.734 2.797 1.00 0.00 H new ATOM 219 N GLN A 12 -7.308 -0.566 -0.194 1.00 0.00 N ATOM 220 CA GLN A 12 -6.365 -1.710 0.033 1.00 0.00 C ATOM 221 C GLN A 12 -5.338 -1.773 -1.109 1.00 0.00 C ATOM 222 O GLN A 12 -4.173 -2.039 -0.879 1.00 0.00 O ATOM 223 CB GLN A 12 -7.242 -2.968 0.055 1.00 0.00 C ATOM 224 CG GLN A 12 -6.404 -4.188 0.458 1.00 0.00 C ATOM 225 CD GLN A 12 -5.969 -4.952 -0.797 1.00 0.00 C ATOM 226 OE1 GLN A 12 -6.795 -5.400 -1.565 1.00 0.00 O ATOM 227 NE2 GLN A 12 -4.700 -5.125 -1.049 1.00 0.00 N ATOM 0 H GLN A 12 -8.287 -0.834 -0.298 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.803 -1.606 0.961 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -8.065 -2.835 0.757 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.684 -3.130 -0.928 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -5.528 -3.869 1.023 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.984 -4.841 1.110 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -3.998 -4.752 -0.410 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -4.411 -5.633 -1.885 1.00 0.00 H new ATOM 236 N TYR A 13 -5.772 -1.520 -2.328 1.00 0.00 N ATOM 237 CA TYR A 13 -4.843 -1.547 -3.508 1.00 0.00 C ATOM 238 C TYR A 13 -3.666 -0.587 -3.271 1.00 0.00 C ATOM 239 O TYR A 13 -2.536 -0.889 -3.612 1.00 0.00 O ATOM 240 CB TYR A 13 -5.674 -1.067 -4.707 1.00 0.00 C ATOM 241 CG TYR A 13 -6.071 -2.237 -5.576 1.00 0.00 C ATOM 242 CD1 TYR A 13 -5.108 -2.893 -6.351 1.00 0.00 C ATOM 243 CD2 TYR A 13 -7.404 -2.664 -5.609 1.00 0.00 C ATOM 244 CE1 TYR A 13 -5.476 -3.974 -7.160 1.00 0.00 C ATOM 245 CE2 TYR A 13 -7.773 -3.745 -6.419 1.00 0.00 C ATOM 246 CZ TYR A 13 -6.809 -4.400 -7.194 1.00 0.00 C ATOM 247 OH TYR A 13 -7.172 -5.465 -7.993 1.00 0.00 O ATOM 0 H TYR A 13 -6.740 -1.294 -2.555 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.432 -2.543 -3.674 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.566 -0.548 -4.355 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.099 -0.350 -5.292 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.079 -2.565 -6.325 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.148 -2.160 -5.010 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.732 -4.479 -7.758 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.802 -4.073 -6.446 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.133 -5.632 -7.899 1.00 0.00 H new ATOM 257 N PHE A 14 -3.929 0.562 -2.688 1.00 0.00 N ATOM 258 CA PHE A 14 -2.833 1.547 -2.423 1.00 0.00 C ATOM 259 C PHE A 14 -2.022 1.144 -1.183 1.00 0.00 C ATOM 260 O PHE A 14 -0.827 1.367 -1.145 1.00 0.00 O ATOM 261 CB PHE A 14 -3.516 2.904 -2.217 1.00 0.00 C ATOM 262 CG PHE A 14 -2.604 3.994 -2.732 1.00 0.00 C ATOM 263 CD1 PHE A 14 -2.678 4.396 -4.072 1.00 0.00 C ATOM 264 CD2 PHE A 14 -1.682 4.599 -1.870 1.00 0.00 C ATOM 265 CE1 PHE A 14 -1.829 5.402 -4.547 1.00 0.00 C ATOM 266 CE2 PHE A 14 -0.835 5.605 -2.346 1.00 0.00 C ATOM 267 CZ PHE A 14 -0.908 6.007 -3.684 1.00 0.00 C ATOM 0 H PHE A 14 -4.857 0.858 -2.385 1.00 0.00 H new ATOM 0 HA PHE A 14 -2.128 1.585 -3.253 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -4.470 2.930 -2.744 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -3.732 3.061 -1.160 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -3.389 3.930 -4.738 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.625 4.289 -0.837 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.884 5.712 -5.580 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -0.124 6.072 -1.680 1.00 0.00 H new ATOM 0 HZ PHE A 14 -0.254 6.784 -4.051 1.00 0.00 H new ATOM 277 N ILE A 15 -2.643 0.551 -0.182 1.00 0.00 N ATOM 278 CA ILE A 15 -1.886 0.130 1.047 1.00 0.00 C ATOM 279 C ILE A 15 -0.795 -0.878 0.646 1.00 0.00 C ATOM 280 O ILE A 15 0.344 -0.755 1.055 1.00 0.00 O ATOM 281 CB ILE A 15 -2.914 -0.512 1.998 1.00 0.00 C ATOM 282 CG1 ILE A 15 -3.891 0.556 2.505 1.00 0.00 C ATOM 283 CG2 ILE A 15 -2.200 -1.137 3.206 1.00 0.00 C ATOM 284 CD1 ILE A 15 -5.129 -0.115 3.109 1.00 0.00 C ATOM 0 H ILE A 15 -3.641 0.341 -0.165 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.396 0.971 1.537 1.00 0.00 H new ATOM 0 HB ILE A 15 -3.455 -1.284 1.452 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.404 1.181 3.253 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -4.185 1.211 1.685 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -2.937 -1.588 3.871 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -1.505 -1.903 2.862 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -1.651 -0.364 3.744 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.819 0.649 3.467 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.622 -0.721 2.349 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.828 -0.751 3.941 1.00 0.00 H new ATOM 296 N THR A 16 -1.139 -1.862 -0.157 1.00 0.00 N ATOM 297 CA THR A 16 -0.130 -2.881 -0.604 1.00 0.00 C ATOM 298 C THR A 16 0.951 -2.194 -1.452 1.00 0.00 C ATOM 299 O THR A 16 2.124 -2.499 -1.325 1.00 0.00 O ATOM 300 CB THR A 16 -0.912 -3.919 -1.425 1.00 0.00 C ATOM 301 OG1 THR A 16 -2.071 -4.334 -0.707 1.00 0.00 O ATOM 302 CG2 THR A 16 -0.033 -5.139 -1.705 1.00 0.00 C ATOM 0 H THR A 16 -2.080 -2.003 -0.524 1.00 0.00 H new ATOM 0 HA THR A 16 0.377 -3.360 0.234 1.00 0.00 H new ATOM 0 HB THR A 16 -1.210 -3.462 -2.369 1.00 0.00 H new ATOM 0 HG1 THR A 16 -2.111 -5.313 -0.688 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.597 -5.868 -2.287 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.849 -4.831 -2.266 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.276 -5.589 -0.762 1.00 0.00 H new ATOM 310 N ARG A 17 0.567 -1.262 -2.301 1.00 0.00 N ATOM 311 CA ARG A 17 1.571 -0.540 -3.147 1.00 0.00 C ATOM 312 C ARG A 17 2.499 0.271 -2.227 1.00 0.00 C ATOM 313 O ARG A 17 3.706 0.243 -2.378 1.00 0.00 O ATOM 314 CB ARG A 17 0.760 0.388 -4.060 1.00 0.00 C ATOM 315 CG ARG A 17 1.668 0.979 -5.143 1.00 0.00 C ATOM 316 CD ARG A 17 1.047 2.266 -5.693 1.00 0.00 C ATOM 317 NE ARG A 17 1.156 2.152 -7.177 1.00 0.00 N ATOM 318 CZ ARG A 17 0.110 2.371 -7.930 1.00 0.00 C ATOM 319 NH1 ARG A 17 -0.737 1.401 -8.169 1.00 0.00 N ATOM 320 NH2 ARG A 17 -0.085 3.561 -8.438 1.00 0.00 N ATOM 0 H ARG A 17 -0.401 -0.973 -2.442 1.00 0.00 H new ATOM 0 HA ARG A 17 2.190 -1.216 -3.737 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -0.058 -0.165 -4.521 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.311 1.189 -3.473 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.655 1.188 -4.729 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.806 0.258 -5.948 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.007 2.366 -5.381 1.00 0.00 H new ATOM 0 HD3 ARG A 17 1.575 3.146 -5.326 1.00 0.00 H new ATOM 0 HE ARG A 17 2.048 1.903 -7.604 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -0.580 0.476 -7.768 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -1.554 1.570 -8.756 1.00 0.00 H new ATOM 0 HH21 ARG A 17 0.578 4.312 -8.246 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -0.899 3.737 -9.026 1.00 0.00 H new ATOM 334 N ALA A 18 1.928 0.980 -1.276 1.00 0.00 N ATOM 335 CA ALA A 18 2.746 1.797 -0.322 1.00 0.00 C ATOM 336 C ALA A 18 3.693 0.886 0.474 1.00 0.00 C ATOM 337 O ALA A 18 4.860 1.193 0.626 1.00 0.00 O ATOM 338 CB ALA A 18 1.737 2.478 0.608 1.00 0.00 C ATOM 0 H ALA A 18 0.921 1.026 -1.121 1.00 0.00 H new ATOM 0 HA ALA A 18 3.367 2.529 -0.838 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.269 3.094 1.334 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.067 3.106 0.021 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.156 1.719 1.132 1.00 0.00 H new ATOM 344 N GLU A 19 3.194 -0.227 0.974 1.00 0.00 N ATOM 345 CA GLU A 19 4.050 -1.178 1.760 1.00 0.00 C ATOM 346 C GLU A 19 5.223 -1.677 0.901 1.00 0.00 C ATOM 347 O GLU A 19 6.328 -1.815 1.392 1.00 0.00 O ATOM 348 CB GLU A 19 3.133 -2.343 2.150 1.00 0.00 C ATOM 349 CG GLU A 19 2.298 -1.957 3.378 1.00 0.00 C ATOM 350 CD GLU A 19 2.712 -2.809 4.583 1.00 0.00 C ATOM 351 OE1 GLU A 19 3.816 -2.616 5.069 1.00 0.00 O ATOM 352 OE2 GLU A 19 1.918 -3.638 4.998 1.00 0.00 O ATOM 0 H GLU A 19 2.222 -0.517 0.869 1.00 0.00 H new ATOM 0 HA GLU A 19 4.480 -0.699 2.639 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.477 -2.596 1.317 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.728 -3.230 2.368 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.437 -0.900 3.605 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.238 -2.101 3.167 1.00 0.00 H new ATOM 359 N ALA A 20 4.987 -1.934 -0.369 1.00 0.00 N ATOM 360 CA ALA A 20 6.083 -2.414 -1.275 1.00 0.00 C ATOM 361 C ALA A 20 7.201 -1.363 -1.327 1.00 0.00 C ATOM 362 O ALA A 20 8.373 -1.692 -1.279 1.00 0.00 O ATOM 363 CB ALA A 20 5.431 -2.584 -2.652 1.00 0.00 C ATOM 0 H ALA A 20 4.077 -1.831 -0.817 1.00 0.00 H new ATOM 0 HA ALA A 20 6.529 -3.347 -0.932 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.176 -2.934 -3.367 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.623 -3.312 -2.585 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.030 -1.627 -2.985 1.00 0.00 H new ATOM 369 N HIS A 21 6.838 -0.102 -1.412 1.00 0.00 N ATOM 370 CA HIS A 21 7.863 0.994 -1.455 1.00 0.00 C ATOM 371 C HIS A 21 8.479 1.198 -0.059 1.00 0.00 C ATOM 372 O HIS A 21 9.596 1.665 0.061 1.00 0.00 O ATOM 373 CB HIS A 21 7.116 2.260 -1.896 1.00 0.00 C ATOM 374 CG HIS A 21 6.605 2.110 -3.307 1.00 0.00 C ATOM 375 ND1 HIS A 21 7.414 1.705 -4.358 1.00 0.00 N ATOM 376 CD2 HIS A 21 5.361 2.309 -3.851 1.00 0.00 C ATOM 377 CE1 HIS A 21 6.654 1.675 -5.468 1.00 0.00 C ATOM 378 NE2 HIS A 21 5.394 2.034 -5.215 1.00 0.00 N ATOM 0 H HIS A 21 5.870 0.216 -1.454 1.00 0.00 H new ATOM 0 HA HIS A 21 8.676 0.754 -2.140 1.00 0.00 H new ATOM 0 HB2 HIS A 21 6.283 2.451 -1.220 1.00 0.00 H new ATOM 0 HB3 HIS A 21 7.781 3.121 -1.834 1.00 0.00 H new ATOM 0 HD2 HIS A 21 4.488 2.631 -3.303 1.00 0.00 H new ATOM 0 HE1 HIS A 21 7.019 1.394 -6.445 1.00 0.00 H new ATOM 0 HE2 HIS A 21 4.621 2.094 -5.878 1.00 0.00 H new ATOM 386 N LEU A 22 7.759 0.850 0.989 1.00 0.00 N ATOM 387 CA LEU A 22 8.281 1.013 2.387 1.00 0.00 C ATOM 388 C LEU A 22 9.460 0.062 2.655 1.00 0.00 C ATOM 389 O LEU A 22 10.340 0.380 3.432 1.00 0.00 O ATOM 390 CB LEU A 22 7.101 0.671 3.309 1.00 0.00 C ATOM 391 CG LEU A 22 6.911 1.774 4.353 1.00 0.00 C ATOM 392 CD1 LEU A 22 6.374 3.045 3.684 1.00 0.00 C ATOM 393 CD2 LEU A 22 5.912 1.296 5.410 1.00 0.00 C ATOM 0 H LEU A 22 6.820 0.455 0.931 1.00 0.00 H new ATOM 0 HA LEU A 22 8.653 2.024 2.554 1.00 0.00 H new ATOM 0 HB2 LEU A 22 6.191 0.556 2.720 1.00 0.00 H new ATOM 0 HB3 LEU A 22 7.282 -0.283 3.805 1.00 0.00 H new ATOM 0 HG LEU A 22 7.870 1.997 4.820 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.242 3.824 4.435 1.00 0.00 H new ATOM 0 HD12 LEU A 22 7.082 3.386 2.929 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.415 2.830 3.212 1.00 0.00 H new ATOM 0 HD21 LEU A 22 5.772 2.077 6.157 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.957 1.074 4.934 1.00 0.00 H new ATOM 0 HD23 LEU A 22 6.295 0.397 5.892 1.00 0.00 H new ATOM 405 N GLN A 23 9.485 -1.093 2.025 1.00 0.00 N ATOM 406 CA GLN A 23 10.612 -2.060 2.249 1.00 0.00 C ATOM 407 C GLN A 23 11.784 -1.807 1.273 1.00 0.00 C ATOM 408 O GLN A 23 12.452 -2.734 0.848 1.00 0.00 O ATOM 409 CB GLN A 23 9.989 -3.450 2.036 1.00 0.00 C ATOM 410 CG GLN A 23 10.095 -4.271 3.326 1.00 0.00 C ATOM 411 CD GLN A 23 8.958 -3.897 4.287 1.00 0.00 C ATOM 412 OE1 GLN A 23 8.727 -2.734 4.551 1.00 0.00 O ATOM 413 NE2 GLN A 23 8.231 -4.837 4.829 1.00 0.00 N ATOM 0 H GLN A 23 8.773 -1.407 1.365 1.00 0.00 H new ATOM 0 HA GLN A 23 11.043 -1.956 3.245 1.00 0.00 H new ATOM 0 HB2 GLN A 23 8.944 -3.349 1.744 1.00 0.00 H new ATOM 0 HB3 GLN A 23 10.499 -3.966 1.223 1.00 0.00 H new ATOM 0 HG2 GLN A 23 10.049 -5.335 3.093 1.00 0.00 H new ATOM 0 HG3 GLN A 23 11.058 -4.090 3.803 1.00 0.00 H new ATOM 0 HE21 GLN A 23 8.419 -5.816 4.612 1.00 0.00 H new ATOM 0 HE22 GLN A 23 7.475 -4.592 5.469 1.00 0.00 H new ATOM 422 N VAL A 24 12.046 -0.566 0.921 1.00 0.00 N ATOM 423 CA VAL A 24 13.174 -0.253 -0.021 1.00 0.00 C ATOM 424 C VAL A 24 14.371 0.374 0.719 1.00 0.00 C ATOM 425 O VAL A 24 15.473 0.399 0.200 1.00 0.00 O ATOM 426 CB VAL A 24 12.578 0.723 -1.049 1.00 0.00 C ATOM 427 CG1 VAL A 24 13.674 1.274 -1.971 1.00 0.00 C ATOM 428 CG2 VAL A 24 11.533 -0.005 -1.904 1.00 0.00 C ATOM 0 H VAL A 24 11.524 0.247 1.248 1.00 0.00 H new ATOM 0 HA VAL A 24 13.564 -1.154 -0.495 1.00 0.00 H new ATOM 0 HB VAL A 24 12.115 1.549 -0.510 1.00 0.00 H new ATOM 0 HG11 VAL A 24 13.232 1.962 -2.691 1.00 0.00 H new ATOM 0 HG12 VAL A 24 14.419 1.801 -1.375 1.00 0.00 H new ATOM 0 HG13 VAL A 24 14.151 0.450 -2.502 1.00 0.00 H new ATOM 0 HG21 VAL A 24 11.112 0.688 -2.632 1.00 0.00 H new ATOM 0 HG22 VAL A 24 12.006 -0.837 -2.426 1.00 0.00 H new ATOM 0 HG23 VAL A 24 10.738 -0.384 -1.262 1.00 0.00 H new ATOM 438 N TRP A 25 14.168 0.879 1.911 1.00 0.00 N ATOM 439 CA TRP A 25 15.294 1.511 2.680 1.00 0.00 C ATOM 440 C TRP A 25 15.716 0.658 3.891 1.00 0.00 C ATOM 441 O TRP A 25 16.502 1.103 4.711 1.00 0.00 O ATOM 442 CB TRP A 25 14.757 2.874 3.144 1.00 0.00 C ATOM 443 CG TRP A 25 14.199 3.641 1.981 1.00 0.00 C ATOM 444 CD1 TRP A 25 12.941 4.137 1.913 1.00 0.00 C ATOM 445 CD2 TRP A 25 14.848 3.999 0.726 1.00 0.00 C ATOM 446 NE1 TRP A 25 12.779 4.777 0.699 1.00 0.00 N ATOM 447 CE2 TRP A 25 13.925 4.719 -0.069 1.00 0.00 C ATOM 448 CE3 TRP A 25 16.134 3.771 0.207 1.00 0.00 C ATOM 449 CZ2 TRP A 25 14.267 5.197 -1.335 1.00 0.00 C ATOM 450 CZ3 TRP A 25 16.482 4.248 -1.065 1.00 0.00 C ATOM 451 CH2 TRP A 25 15.551 4.960 -1.835 1.00 0.00 C ATOM 0 H TRP A 25 13.267 0.882 2.390 1.00 0.00 H new ATOM 0 HA TRP A 25 16.184 1.605 2.058 1.00 0.00 H new ATOM 0 HB2 TRP A 25 13.983 2.729 3.897 1.00 0.00 H new ATOM 0 HB3 TRP A 25 15.557 3.446 3.615 1.00 0.00 H new ATOM 0 HD1 TRP A 25 12.188 4.047 2.682 1.00 0.00 H new ATOM 0 HE1 TRP A 25 11.917 5.237 0.406 1.00 0.00 H new ATOM 0 HE3 TRP A 25 16.859 3.225 0.792 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 13.546 5.745 -1.923 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 17.473 4.066 -1.454 1.00 0.00 H new ATOM 0 HH2 TRP A 25 15.826 5.325 -2.814 1.00 0.00 H new ATOM 462 N ILE A 26 15.214 -0.553 4.021 1.00 0.00 N ATOM 463 CA ILE A 26 15.599 -1.416 5.186 1.00 0.00 C ATOM 464 C ILE A 26 16.971 -2.085 4.950 1.00 0.00 C ATOM 465 O ILE A 26 17.210 -2.638 3.891 1.00 0.00 O ATOM 466 CB ILE A 26 14.465 -2.453 5.335 1.00 0.00 C ATOM 467 CG1 ILE A 26 14.661 -3.251 6.631 1.00 0.00 C ATOM 468 CG2 ILE A 26 14.435 -3.426 4.147 1.00 0.00 C ATOM 469 CD1 ILE A 26 14.154 -2.439 7.826 1.00 0.00 C ATOM 0 H ILE A 26 14.555 -0.979 3.369 1.00 0.00 H new ATOM 0 HA ILE A 26 15.712 -0.834 6.101 1.00 0.00 H new ATOM 0 HB ILE A 26 13.519 -1.912 5.364 1.00 0.00 H new ATOM 0 HG12 ILE A 26 14.124 -4.198 6.570 1.00 0.00 H new ATOM 0 HG13 ILE A 26 15.716 -3.491 6.765 1.00 0.00 H new ATOM 0 HG21 ILE A 26 13.625 -4.143 4.284 1.00 0.00 H new ATOM 0 HG22 ILE A 26 14.274 -2.869 3.224 1.00 0.00 H new ATOM 0 HG23 ILE A 26 15.384 -3.958 4.089 1.00 0.00 H new ATOM 0 HD11 ILE A 26 14.297 -3.012 8.742 1.00 0.00 H new ATOM 0 HD12 ILE A 26 14.710 -1.504 7.893 1.00 0.00 H new ATOM 0 HD13 ILE A 26 13.094 -2.222 7.695 1.00 0.00 H new