USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 309 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 20 HIS : no HD1:sc= -3.19! K(o=-6.1!,f=-3) USER MOD Set 1.2: A 24 MET CE :methyl 154:sc= -2.86! (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0136 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 GLN : amide:sc= -0.0585 X(o=-0.059,f=-0.059) USER MOD Single : A 21 SER OG : rot -80:sc= 1.05 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 38 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 129 N GLY A 10 -14.454 8.087 -2.972 1.00 0.00 N ATOM 130 CA GLY A 10 -13.862 9.369 -2.623 1.00 0.00 C ATOM 131 C GLY A 10 -12.684 9.266 -1.663 1.00 0.00 C ATOM 132 O GLY A 10 -12.403 10.212 -0.926 1.00 0.00 O ATOM 0 HA2 GLY A 10 -13.532 9.866 -3.535 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -14.628 10.002 -2.175 1.00 0.00 H new ATOM 136 N LEU A 11 -11.991 8.129 -1.660 1.00 0.00 N ATOM 137 CA LEU A 11 -10.847 7.940 -0.773 1.00 0.00 C ATOM 138 C LEU A 11 -9.545 8.388 -1.435 1.00 0.00 C ATOM 139 O LEU A 11 -8.458 8.109 -0.928 1.00 0.00 O ATOM 140 CB LEU A 11 -10.742 6.473 -0.348 1.00 0.00 C ATOM 141 CG LEU A 11 -10.594 5.460 -1.489 1.00 0.00 C ATOM 142 CD1 LEU A 11 -9.245 5.610 -2.176 1.00 0.00 C ATOM 143 CD2 LEU A 11 -10.772 4.043 -0.967 1.00 0.00 C ATOM 0 H LEU A 11 -12.200 7.330 -2.258 1.00 0.00 H new ATOM 0 HA LEU A 11 -11.006 8.559 0.110 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -9.887 6.368 0.320 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -11.631 6.216 0.228 1.00 0.00 H new ATOM 0 HG LEU A 11 -11.373 5.660 -2.225 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -9.164 4.880 -2.982 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -9.156 6.616 -2.587 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.447 5.441 -1.452 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.664 3.336 -1.790 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.016 3.837 -0.209 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -11.764 3.939 -0.527 1.00 0.00 H new ATOM 155 N THR A 12 -9.655 9.077 -2.566 1.00 0.00 N ATOM 156 CA THR A 12 -8.479 9.551 -3.287 1.00 0.00 C ATOM 157 C THR A 12 -7.775 10.668 -2.524 1.00 0.00 C ATOM 158 O THR A 12 -6.570 10.598 -2.287 1.00 0.00 O ATOM 159 CB THR A 12 -8.866 10.029 -4.685 1.00 0.00 C ATOM 160 OG1 THR A 12 -9.893 11.003 -4.618 1.00 0.00 O ATOM 161 CG2 THR A 12 -9.344 8.909 -5.582 1.00 0.00 C ATOM 0 H THR A 12 -10.544 9.319 -3.002 1.00 0.00 H new ATOM 0 HA THR A 12 -7.785 8.715 -3.379 1.00 0.00 H new ATOM 0 HB THR A 12 -7.957 10.452 -5.112 1.00 0.00 H new ATOM 0 HG1 THR A 12 -10.125 11.297 -5.524 1.00 0.00 H new ATOM 0 HG21 THR A 12 -9.604 9.312 -6.561 1.00 0.00 H new ATOM 0 HG22 THR A 12 -8.552 8.169 -5.693 1.00 0.00 H new ATOM 0 HG23 THR A 12 -10.221 8.438 -5.139 1.00 0.00 H new ATOM 169 N ASP A 13 -8.527 11.694 -2.136 1.00 0.00 N ATOM 170 CA ASP A 13 -7.949 12.810 -1.396 1.00 0.00 C ATOM 171 C ASP A 13 -7.316 12.311 -0.104 1.00 0.00 C ATOM 172 O ASP A 13 -6.214 12.724 0.267 1.00 0.00 O ATOM 173 CB ASP A 13 -9.021 13.859 -1.088 1.00 0.00 C ATOM 174 CG ASP A 13 -8.467 15.057 -0.341 1.00 0.00 C ATOM 175 OD1 ASP A 13 -7.249 15.074 -0.064 1.00 0.00 O ATOM 176 OD2 ASP A 13 -9.251 15.978 -0.033 1.00 0.00 O ATOM 0 H ASP A 13 -9.527 11.776 -2.319 1.00 0.00 H new ATOM 0 HA ASP A 13 -7.177 13.272 -2.011 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -9.474 14.195 -2.021 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -9.813 13.401 -0.496 1.00 0.00 H new ATOM 181 N GLU A 14 -8.011 11.397 0.564 1.00 0.00 N ATOM 182 CA GLU A 14 -7.511 10.813 1.800 1.00 0.00 C ATOM 183 C GLU A 14 -6.293 9.956 1.508 1.00 0.00 C ATOM 184 O GLU A 14 -5.334 9.923 2.278 1.00 0.00 O ATOM 185 CB GLU A 14 -8.599 9.976 2.478 1.00 0.00 C ATOM 186 CG GLU A 14 -9.842 10.773 2.840 1.00 0.00 C ATOM 187 CD GLU A 14 -10.906 9.922 3.504 1.00 0.00 C ATOM 188 OE1 GLU A 14 -11.370 8.951 2.871 1.00 0.00 O ATOM 189 OE2 GLU A 14 -11.275 10.227 4.657 1.00 0.00 O ATOM 0 H GLU A 14 -8.922 11.045 0.269 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.226 11.617 2.478 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -8.882 9.158 1.816 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -8.189 9.527 3.383 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -9.565 11.588 3.508 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -10.254 11.226 1.938 1.00 0.00 H new ATOM 196 N GLN A 15 -6.349 9.271 0.379 1.00 0.00 N ATOM 197 CA GLN A 15 -5.261 8.407 -0.059 1.00 0.00 C ATOM 198 C GLN A 15 -3.989 9.216 -0.279 1.00 0.00 C ATOM 199 O GLN A 15 -2.914 8.849 0.195 1.00 0.00 O ATOM 200 CB GLN A 15 -5.658 7.682 -1.349 1.00 0.00 C ATOM 201 CG GLN A 15 -4.560 6.801 -1.923 1.00 0.00 C ATOM 202 CD GLN A 15 -4.996 6.071 -3.177 1.00 0.00 C ATOM 203 OE1 GLN A 15 -5.357 6.693 -4.177 1.00 0.00 O ATOM 204 NE2 GLN A 15 -4.966 4.744 -3.132 1.00 0.00 N ATOM 0 H GLN A 15 -7.145 9.296 -0.259 1.00 0.00 H new ATOM 0 HA GLN A 15 -5.067 7.669 0.719 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.538 7.069 -1.154 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -5.945 8.422 -2.096 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.688 7.414 -2.149 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.253 6.074 -1.172 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.660 4.269 -2.283 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -5.249 4.200 -3.947 1.00 0.00 H new ATOM 213 N ALA A 16 -4.123 10.323 -0.999 1.00 0.00 N ATOM 214 CA ALA A 16 -2.990 11.194 -1.284 1.00 0.00 C ATOM 215 C ALA A 16 -2.388 11.746 -0.005 1.00 0.00 C ATOM 216 O ALA A 16 -1.193 11.606 0.252 1.00 0.00 O ATOM 217 CB ALA A 16 -3.414 12.328 -2.206 1.00 0.00 C ATOM 0 H ALA A 16 -5.007 10.639 -1.397 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.225 10.601 -1.786 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -2.557 12.970 -2.410 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -3.789 11.915 -3.142 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -4.200 12.912 -1.727 1.00 0.00 H new ATOM 223 N GLN A 17 -3.232 12.377 0.790 1.00 0.00 N ATOM 224 CA GLN A 17 -2.808 12.967 2.053 1.00 0.00 C ATOM 225 C GLN A 17 -2.279 11.902 3.009 1.00 0.00 C ATOM 226 O GLN A 17 -1.302 12.126 3.725 1.00 0.00 O ATOM 227 CB GLN A 17 -3.971 13.719 2.703 1.00 0.00 C ATOM 228 CG GLN A 17 -4.520 14.849 1.846 1.00 0.00 C ATOM 229 CD GLN A 17 -3.476 15.905 1.537 1.00 0.00 C ATOM 230 OE1 GLN A 17 -2.923 16.531 2.440 1.00 0.00 O ATOM 231 NE2 GLN A 17 -3.203 16.107 0.253 1.00 0.00 N ATOM 0 H GLN A 17 -4.224 12.496 0.584 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.000 13.668 1.841 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -4.774 13.014 2.918 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -3.641 14.126 3.659 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.904 14.439 0.912 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.361 15.314 2.360 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -3.686 15.564 -0.463 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -2.510 16.805 -0.017 1.00 0.00 H new ATOM 240 N GLU A 18 -2.935 10.747 3.021 1.00 0.00 N ATOM 241 CA GLU A 18 -2.540 9.649 3.894 1.00 0.00 C ATOM 242 C GLU A 18 -1.140 9.146 3.553 1.00 0.00 C ATOM 243 O GLU A 18 -0.305 8.965 4.441 1.00 0.00 O ATOM 244 CB GLU A 18 -3.545 8.500 3.788 1.00 0.00 C ATOM 245 CG GLU A 18 -3.213 7.316 4.682 1.00 0.00 C ATOM 246 CD GLU A 18 -3.191 7.684 6.153 1.00 0.00 C ATOM 247 OE1 GLU A 18 -4.235 8.137 6.667 1.00 0.00 O ATOM 248 OE2 GLU A 18 -2.130 7.519 6.791 1.00 0.00 O ATOM 0 H GLU A 18 -3.745 10.547 2.434 1.00 0.00 H new ATOM 0 HA GLU A 18 -2.528 10.024 4.917 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -4.537 8.871 4.045 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -3.589 8.162 2.753 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -3.946 6.526 4.520 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -2.241 6.912 4.398 1.00 0.00 H new ATOM 255 N LEU A 19 -0.892 8.918 2.268 1.00 0.00 N ATOM 256 CA LEU A 19 0.407 8.428 1.816 1.00 0.00 C ATOM 257 C LEU A 19 1.488 9.492 1.983 1.00 0.00 C ATOM 258 O LEU A 19 2.617 9.189 2.367 1.00 0.00 O ATOM 259 CB LEU A 19 0.329 7.990 0.352 1.00 0.00 C ATOM 260 CG LEU A 19 -0.604 6.809 0.078 1.00 0.00 C ATOM 261 CD1 LEU A 19 -0.620 6.472 -1.405 1.00 0.00 C ATOM 262 CD2 LEU A 19 -0.181 5.597 0.897 1.00 0.00 C ATOM 0 H LEU A 19 -1.571 9.064 1.521 1.00 0.00 H new ATOM 0 HA LEU A 19 0.674 7.570 2.434 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.002 8.839 -0.248 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.331 7.728 0.013 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.614 7.092 0.375 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.289 5.630 -1.579 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.969 7.336 -1.971 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.387 6.209 -1.729 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.855 4.765 0.691 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.837 5.314 0.629 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.222 5.843 1.958 1.00 0.00 H new ATOM 274 N HIS A 20 1.139 10.737 1.687 1.00 0.00 N ATOM 275 CA HIS A 20 2.083 11.841 1.805 1.00 0.00 C ATOM 276 C HIS A 20 2.545 12.020 3.249 1.00 0.00 C ATOM 277 O HIS A 20 3.744 12.045 3.534 1.00 0.00 O ATOM 278 CB HIS A 20 1.444 13.134 1.295 1.00 0.00 C ATOM 279 CG HIS A 20 2.372 14.308 1.301 1.00 0.00 C ATOM 280 ND1 HIS A 20 3.535 14.351 0.562 1.00 0.00 N ATOM 281 CD2 HIS A 20 2.303 15.490 1.959 1.00 0.00 C ATOM 282 CE1 HIS A 20 4.140 15.507 0.764 1.00 0.00 C ATOM 283 NE2 HIS A 20 3.412 16.216 1.607 1.00 0.00 N ATOM 0 H HIS A 20 0.210 11.008 1.364 1.00 0.00 H new ATOM 0 HA HIS A 20 2.956 11.606 1.196 1.00 0.00 H new ATOM 0 HB2 HIS A 20 1.082 12.974 0.279 1.00 0.00 H new ATOM 0 HB3 HIS A 20 0.575 13.366 1.910 1.00 0.00 H new ATOM 0 HD2 HIS A 20 1.521 15.802 2.635 1.00 0.00 H new ATOM 0 HE1 HIS A 20 5.072 15.819 0.316 1.00 0.00 H new ATOM 0 HE2 HIS A 20 3.638 17.152 1.942 1.00 0.00 H new ATOM 292 N SER A 21 1.581 12.152 4.153 1.00 0.00 N ATOM 293 CA SER A 21 1.875 12.340 5.571 1.00 0.00 C ATOM 294 C SER A 21 2.626 11.147 6.153 1.00 0.00 C ATOM 295 O SER A 21 3.589 11.317 6.901 1.00 0.00 O ATOM 296 CB SER A 21 0.582 12.574 6.353 1.00 0.00 C ATOM 297 OG SER A 21 -0.298 11.471 6.226 1.00 0.00 O ATOM 0 H SER A 21 0.586 12.132 3.929 1.00 0.00 H new ATOM 0 HA SER A 21 2.516 13.217 5.661 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.814 12.738 7.405 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.092 13.478 5.990 1.00 0.00 H new ATOM 0 HG SER A 21 -0.769 11.525 5.368 1.00 0.00 H new ATOM 303 N VAL A 22 2.186 9.941 5.809 1.00 0.00 N ATOM 304 CA VAL A 22 2.832 8.734 6.307 1.00 0.00 C ATOM 305 C VAL A 22 4.215 8.574 5.700 1.00 0.00 C ATOM 306 O VAL A 22 5.151 8.157 6.378 1.00 0.00 O ATOM 307 CB VAL A 22 1.996 7.467 6.029 1.00 0.00 C ATOM 308 CG1 VAL A 22 0.620 7.584 6.666 1.00 0.00 C ATOM 309 CG2 VAL A 22 1.880 7.213 4.535 1.00 0.00 C ATOM 0 H VAL A 22 1.391 9.775 5.192 1.00 0.00 H new ATOM 0 HA VAL A 22 2.919 8.849 7.387 1.00 0.00 H new ATOM 0 HB VAL A 22 2.508 6.615 6.477 1.00 0.00 H new ATOM 0 HG11 VAL A 22 0.045 6.681 6.459 1.00 0.00 H new ATOM 0 HG12 VAL A 22 0.727 7.707 7.744 1.00 0.00 H new ATOM 0 HG13 VAL A 22 0.100 8.448 6.252 1.00 0.00 H new ATOM 0 HG21 VAL A 22 1.287 6.315 4.364 1.00 0.00 H new ATOM 0 HG22 VAL A 22 1.395 8.065 4.058 1.00 0.00 H new ATOM 0 HG23 VAL A 22 2.875 7.077 4.111 1.00 0.00 H new ATOM 319 N TYR A 23 4.346 8.912 4.422 1.00 0.00 N ATOM 320 CA TYR A 23 5.635 8.804 3.759 1.00 0.00 C ATOM 321 C TYR A 23 6.662 9.664 4.486 1.00 0.00 C ATOM 322 O TYR A 23 7.753 9.201 4.808 1.00 0.00 O ATOM 323 CB TYR A 23 5.525 9.238 2.297 1.00 0.00 C ATOM 324 CG TYR A 23 6.830 9.150 1.538 1.00 0.00 C ATOM 325 CD1 TYR A 23 7.494 7.938 1.400 1.00 0.00 C ATOM 326 CD2 TYR A 23 7.398 10.279 0.961 1.00 0.00 C ATOM 327 CE1 TYR A 23 8.687 7.853 0.707 1.00 0.00 C ATOM 328 CE2 TYR A 23 8.591 10.203 0.266 1.00 0.00 C ATOM 329 CZ TYR A 23 9.231 8.988 0.142 1.00 0.00 C ATOM 330 OH TYR A 23 10.419 8.908 -0.547 1.00 0.00 O ATOM 0 H TYR A 23 3.587 9.257 3.834 1.00 0.00 H new ATOM 0 HA TYR A 23 5.957 7.763 3.785 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.782 8.617 1.798 1.00 0.00 H new ATOM 0 HB3 TYR A 23 5.161 10.265 2.258 1.00 0.00 H new ATOM 0 HD1 TYR A 23 7.071 7.047 1.841 1.00 0.00 H new ATOM 0 HD2 TYR A 23 6.899 11.232 1.057 1.00 0.00 H new ATOM 0 HE1 TYR A 23 9.191 6.903 0.608 1.00 0.00 H new ATOM 0 HE2 TYR A 23 9.019 11.090 -0.177 1.00 0.00 H new ATOM 0 HH TYR A 23 10.663 9.796 -0.882 1.00 0.00 H new ATOM 340 N MET A 24 6.293 10.910 4.777 1.00 0.00 N ATOM 341 CA MET A 24 7.184 11.805 5.505 1.00 0.00 C ATOM 342 C MET A 24 7.300 11.383 6.956 1.00 0.00 C ATOM 343 O MET A 24 8.397 11.282 7.503 1.00 0.00 O ATOM 344 CB MET A 24 6.724 13.259 5.399 1.00 0.00 C ATOM 345 CG MET A 24 6.830 13.831 3.996 1.00 0.00 C ATOM 346 SD MET A 24 6.357 15.569 3.917 1.00 0.00 S ATOM 347 CE MET A 24 6.706 15.937 2.200 1.00 0.00 C ATOM 0 H MET A 24 5.393 11.317 4.522 1.00 0.00 H new ATOM 0 HA MET A 24 8.170 11.736 5.046 1.00 0.00 H new ATOM 0 HB2 MET A 24 5.689 13.329 5.733 1.00 0.00 H new ATOM 0 HB3 MET A 24 7.320 13.870 6.077 1.00 0.00 H new ATOM 0 HG2 MET A 24 7.854 13.721 3.639 1.00 0.00 H new ATOM 0 HG3 MET A 24 6.194 13.255 3.324 1.00 0.00 H new ATOM 0 HE1 MET A 24 6.076 16.762 1.869 1.00 0.00 H new ATOM 0 HE2 MET A 24 7.754 16.216 2.093 1.00 0.00 H new ATOM 0 HE3 MET A 24 6.501 15.057 1.590 1.00 0.00 H new ATOM 357 N SER A 25 6.157 11.115 7.566 1.00 0.00 N ATOM 358 CA SER A 25 6.120 10.676 8.948 1.00 0.00 C ATOM 359 C SER A 25 6.979 9.431 9.099 1.00 0.00 C ATOM 360 O SER A 25 7.621 9.219 10.127 1.00 0.00 O ATOM 361 CB SER A 25 4.681 10.382 9.381 1.00 0.00 C ATOM 362 OG SER A 25 4.633 9.950 10.729 1.00 0.00 O ATOM 0 H SER A 25 5.242 11.195 7.123 1.00 0.00 H new ATOM 0 HA SER A 25 6.511 11.468 9.586 1.00 0.00 H new ATOM 0 HB2 SER A 25 4.071 11.278 9.261 1.00 0.00 H new ATOM 0 HB3 SER A 25 4.253 9.616 8.735 1.00 0.00 H new ATOM 0 HG SER A 25 3.703 9.770 10.982 1.00 0.00 H new ATOM 368 N GLY A 26 6.979 8.612 8.053 1.00 0.00 N ATOM 369 CA GLY A 26 7.758 7.389 8.069 1.00 0.00 C ATOM 370 C GLY A 26 8.515 7.152 6.776 1.00 0.00 C ATOM 371 O GLY A 26 8.309 6.140 6.109 1.00 0.00 O ATOM 0 H GLY A 26 6.453 8.774 7.194 1.00 0.00 H new ATOM 0 HA2 GLY A 26 8.466 7.427 8.897 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.095 6.544 8.255 1.00 0.00 H new ATOM 375 N LEU A 27 9.394 8.087 6.419 1.00 0.00 N ATOM 376 CA LEU A 27 10.185 7.969 5.195 1.00 0.00 C ATOM 377 C LEU A 27 10.882 6.612 5.116 1.00 0.00 C ATOM 378 O LEU A 27 11.085 6.071 4.030 1.00 0.00 O ATOM 379 CB LEU A 27 11.223 9.091 5.126 1.00 0.00 C ATOM 380 CG LEU A 27 12.139 9.051 3.902 1.00 0.00 C ATOM 381 CD1 LEU A 27 11.326 9.158 2.622 1.00 0.00 C ATOM 382 CD2 LEU A 27 13.173 10.165 3.975 1.00 0.00 C ATOM 0 H LEU A 27 9.576 8.933 6.959 1.00 0.00 H new ATOM 0 HA LEU A 27 9.505 8.054 4.347 1.00 0.00 H new ATOM 0 HB2 LEU A 27 10.702 10.048 5.140 1.00 0.00 H new ATOM 0 HB3 LEU A 27 11.840 9.050 6.024 1.00 0.00 H new ATOM 0 HG LEU A 27 12.663 8.095 3.895 1.00 0.00 H new ATOM 0 HD11 LEU A 27 11.995 9.128 1.762 1.00 0.00 H new ATOM 0 HD12 LEU A 27 10.625 8.325 2.566 1.00 0.00 H new ATOM 0 HD13 LEU A 27 10.774 10.098 2.619 1.00 0.00 H new ATOM 0 HD21 LEU A 27 13.817 10.122 3.096 1.00 0.00 H new ATOM 0 HD22 LEU A 27 12.667 11.130 4.007 1.00 0.00 H new ATOM 0 HD23 LEU A 27 13.777 10.042 4.874 1.00 0.00 H new ATOM 394 N TRP A 28 11.242 6.067 6.273 1.00 0.00 N ATOM 395 CA TRP A 28 11.912 4.771 6.332 1.00 0.00 C ATOM 396 C TRP A 28 10.930 3.626 6.077 1.00 0.00 C ATOM 397 O TRP A 28 11.331 2.467 5.974 1.00 0.00 O ATOM 398 CB TRP A 28 12.588 4.585 7.692 1.00 0.00 C ATOM 399 CG TRP A 28 11.634 4.658 8.845 1.00 0.00 C ATOM 400 CD1 TRP A 28 10.556 3.851 9.071 1.00 0.00 C ATOM 401 CD2 TRP A 28 11.672 5.590 9.931 1.00 0.00 C ATOM 402 NE1 TRP A 28 9.922 4.225 10.231 1.00 0.00 N ATOM 403 CE2 TRP A 28 10.588 5.291 10.777 1.00 0.00 C ATOM 404 CE3 TRP A 28 12.518 6.651 10.271 1.00 0.00 C ATOM 405 CZ2 TRP A 28 10.330 6.012 11.940 1.00 0.00 C ATOM 406 CZ3 TRP A 28 12.260 7.366 11.425 1.00 0.00 C ATOM 407 CH2 TRP A 28 11.174 7.043 12.248 1.00 0.00 C ATOM 0 H TRP A 28 11.082 6.501 7.182 1.00 0.00 H new ATOM 0 HA TRP A 28 12.669 4.751 5.548 1.00 0.00 H new ATOM 0 HB2 TRP A 28 13.094 3.620 7.709 1.00 0.00 H new ATOM 0 HB3 TRP A 28 13.355 5.349 7.816 1.00 0.00 H new ATOM 0 HD1 TRP A 28 10.247 3.038 8.431 1.00 0.00 H new ATOM 0 HE1 TRP A 28 9.091 3.781 10.622 1.00 0.00 H new ATOM 0 HE3 TRP A 28 13.358 6.907 9.642 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 9.493 5.766 12.576 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 12.906 8.187 11.697 1.00 0.00 H new ATOM 0 HH2 TRP A 28 10.999 7.620 13.144 1.00 0.00 H new ATOM 418 N LEU A 29 9.644 3.957 5.976 1.00 0.00 N ATOM 419 CA LEU A 29 8.610 2.956 5.732 1.00 0.00 C ATOM 420 C LEU A 29 8.874 2.215 4.423 1.00 0.00 C ATOM 421 O LEU A 29 8.460 1.069 4.253 1.00 0.00 O ATOM 422 CB LEU A 29 7.232 3.630 5.705 1.00 0.00 C ATOM 423 CG LEU A 29 6.027 2.686 5.631 1.00 0.00 C ATOM 424 CD1 LEU A 29 4.744 3.446 5.929 1.00 0.00 C ATOM 425 CD2 LEU A 29 5.938 2.023 4.263 1.00 0.00 C ATOM 0 H LEU A 29 9.294 4.911 6.060 1.00 0.00 H new ATOM 0 HA LEU A 29 8.629 2.225 6.540 1.00 0.00 H new ATOM 0 HB2 LEU A 29 7.132 4.246 6.599 1.00 0.00 H new ATOM 0 HB3 LEU A 29 7.195 4.303 4.849 1.00 0.00 H new ATOM 0 HG LEU A 29 6.160 1.906 6.381 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.896 2.764 5.873 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.799 3.875 6.929 1.00 0.00 H new ATOM 0 HD13 LEU A 29 4.616 4.245 5.198 1.00 0.00 H new ATOM 0 HD21 LEU A 29 5.075 1.358 4.236 1.00 0.00 H new ATOM 0 HD22 LEU A 29 5.831 2.788 3.494 1.00 0.00 H new ATOM 0 HD23 LEU A 29 6.845 1.447 4.078 1.00 0.00 H new ATOM 437 N PHE A 30 9.572 2.875 3.503 1.00 0.00 N ATOM 438 CA PHE A 30 9.894 2.278 2.211 1.00 0.00 C ATOM 439 C PHE A 30 10.690 0.990 2.397 1.00 0.00 C ATOM 440 O PHE A 30 10.502 0.018 1.666 1.00 0.00 O ATOM 441 CB PHE A 30 10.693 3.268 1.356 1.00 0.00 C ATOM 442 CG PHE A 30 10.924 2.819 -0.065 1.00 0.00 C ATOM 443 CD1 PHE A 30 10.280 1.701 -0.580 1.00 0.00 C ATOM 444 CD2 PHE A 30 11.783 3.527 -0.890 1.00 0.00 C ATOM 445 CE1 PHE A 30 10.493 1.301 -1.886 1.00 0.00 C ATOM 446 CE2 PHE A 30 11.999 3.131 -2.196 1.00 0.00 C ATOM 447 CZ PHE A 30 11.354 2.016 -2.694 1.00 0.00 C ATOM 0 H PHE A 30 9.925 3.824 3.629 1.00 0.00 H new ATOM 0 HA PHE A 30 8.961 2.039 1.701 1.00 0.00 H new ATOM 0 HB2 PHE A 30 10.168 4.223 1.342 1.00 0.00 H new ATOM 0 HB3 PHE A 30 11.659 3.442 1.831 1.00 0.00 H new ATOM 0 HD1 PHE A 30 9.605 1.138 0.047 1.00 0.00 H new ATOM 0 HD2 PHE A 30 12.291 4.400 -0.507 1.00 0.00 H new ATOM 0 HE1 PHE A 30 9.986 0.430 -2.274 1.00 0.00 H new ATOM 0 HE2 PHE A 30 12.672 3.693 -2.827 1.00 0.00 H new ATOM 0 HZ PHE A 30 11.523 1.704 -3.714 1.00 0.00 H new ATOM 457 N SER A 31 11.578 0.988 3.383 1.00 0.00 N ATOM 458 CA SER A 31 12.402 -0.181 3.670 1.00 0.00 C ATOM 459 C SER A 31 11.535 -1.401 3.970 1.00 0.00 C ATOM 460 O SER A 31 11.823 -2.508 3.511 1.00 0.00 O ATOM 461 CB SER A 31 13.329 0.102 4.853 1.00 0.00 C ATOM 462 OG SER A 31 14.134 -1.025 5.153 1.00 0.00 O ATOM 0 H SER A 31 11.747 1.784 3.999 1.00 0.00 H new ATOM 0 HA SER A 31 13.004 -0.395 2.787 1.00 0.00 H new ATOM 0 HB2 SER A 31 13.966 0.956 4.623 1.00 0.00 H new ATOM 0 HB3 SER A 31 12.736 0.372 5.727 1.00 0.00 H new ATOM 0 HG SER A 31 14.718 -0.817 5.912 1.00 0.00 H new ATOM 468 N ALA A 32 10.457 -1.187 4.717 1.00 0.00 N ATOM 469 CA ALA A 32 9.537 -2.267 5.051 1.00 0.00 C ATOM 470 C ALA A 32 8.827 -2.702 3.790 1.00 0.00 C ATOM 471 O ALA A 32 8.663 -3.891 3.510 1.00 0.00 O ATOM 472 CB ALA A 32 8.537 -1.816 6.106 1.00 0.00 C ATOM 0 H ALA A 32 10.200 -0.278 5.101 1.00 0.00 H new ATOM 0 HA ALA A 32 10.093 -3.108 5.466 1.00 0.00 H new ATOM 0 HB1 ALA A 32 7.860 -2.637 6.340 1.00 0.00 H new ATOM 0 HB2 ALA A 32 9.070 -1.517 7.008 1.00 0.00 H new ATOM 0 HB3 ALA A 32 7.964 -0.970 5.726 1.00 0.00 H new ATOM 478 N VAL A 33 8.438 -1.699 3.023 1.00 0.00 N ATOM 479 CA VAL A 33 7.770 -1.890 1.757 1.00 0.00 C ATOM 480 C VAL A 33 8.644 -2.708 0.810 1.00 0.00 C ATOM 481 O VAL A 33 8.155 -3.569 0.078 1.00 0.00 O ATOM 482 CB VAL A 33 7.461 -0.512 1.146 1.00 0.00 C ATOM 483 CG1 VAL A 33 7.173 -0.611 -0.347 1.00 0.00 C ATOM 484 CG2 VAL A 33 6.292 0.135 1.871 1.00 0.00 C ATOM 0 H VAL A 33 8.581 -0.719 3.269 1.00 0.00 H new ATOM 0 HA VAL A 33 6.841 -2.438 1.914 1.00 0.00 H new ATOM 0 HB VAL A 33 8.346 0.113 1.270 1.00 0.00 H new ATOM 0 HG11 VAL A 33 6.959 0.382 -0.743 1.00 0.00 H new ATOM 0 HG12 VAL A 33 8.041 -1.026 -0.858 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.312 -1.259 -0.509 1.00 0.00 H new ATOM 0 HG21 VAL A 33 6.084 1.109 1.429 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.411 -0.500 1.780 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.542 0.261 2.925 1.00 0.00 H new ATOM 494 N ALA A 34 9.946 -2.433 0.839 1.00 0.00 N ATOM 495 CA ALA A 34 10.898 -3.142 -0.003 1.00 0.00 C ATOM 496 C ALA A 34 10.983 -4.608 0.399 1.00 0.00 C ATOM 497 O ALA A 34 10.934 -5.499 -0.450 1.00 0.00 O ATOM 498 CB ALA A 34 12.268 -2.487 0.079 1.00 0.00 C ATOM 0 H ALA A 34 10.364 -1.722 1.439 1.00 0.00 H new ATOM 0 HA ALA A 34 10.550 -3.090 -1.035 1.00 0.00 H new ATOM 0 HB1 ALA A 34 12.969 -3.029 -0.556 1.00 0.00 H new ATOM 0 HB2 ALA A 34 12.198 -1.453 -0.258 1.00 0.00 H new ATOM 0 HB3 ALA A 34 12.621 -2.509 1.110 1.00 0.00 H new ATOM 504 N ILE A 35 11.103 -4.855 1.700 1.00 0.00 N ATOM 505 CA ILE A 35 11.185 -6.219 2.210 1.00 0.00 C ATOM 506 C ILE A 35 9.940 -7.012 1.825 1.00 0.00 C ATOM 507 O ILE A 35 10.037 -8.134 1.331 1.00 0.00 O ATOM 508 CB ILE A 35 11.355 -6.243 3.744 1.00 0.00 C ATOM 509 CG1 ILE A 35 12.660 -5.554 4.140 1.00 0.00 C ATOM 510 CG2 ILE A 35 11.329 -7.673 4.267 1.00 0.00 C ATOM 511 CD1 ILE A 35 12.884 -5.493 5.635 1.00 0.00 C ATOM 0 H ILE A 35 11.145 -4.131 2.418 1.00 0.00 H new ATOM 0 HA ILE A 35 12.064 -6.680 1.758 1.00 0.00 H new ATOM 0 HB ILE A 35 10.522 -5.701 4.192 1.00 0.00 H new ATOM 0 HG12 ILE A 35 13.494 -6.081 3.677 1.00 0.00 H new ATOM 0 HG13 ILE A 35 12.662 -4.540 3.739 1.00 0.00 H new ATOM 0 HG21 ILE A 35 11.450 -7.667 5.350 1.00 0.00 H new ATOM 0 HG22 ILE A 35 10.376 -8.137 4.011 1.00 0.00 H new ATOM 0 HG23 ILE A 35 12.142 -8.241 3.814 1.00 0.00 H new ATOM 0 HD11 ILE A 35 13.829 -4.991 5.841 1.00 0.00 H new ATOM 0 HD12 ILE A 35 12.070 -4.940 6.103 1.00 0.00 H new ATOM 0 HD13 ILE A 35 12.915 -6.505 6.040 1.00 0.00 H new ATOM 523 N VAL A 36 8.772 -6.421 2.046 1.00 0.00 N ATOM 524 CA VAL A 36 7.514 -7.079 1.716 1.00 0.00 C ATOM 525 C VAL A 36 7.471 -7.453 0.237 1.00 0.00 C ATOM 526 O VAL A 36 7.181 -8.595 -0.116 1.00 0.00 O ATOM 527 CB VAL A 36 6.305 -6.180 2.047 1.00 0.00 C ATOM 528 CG1 VAL A 36 4.999 -6.901 1.745 1.00 0.00 C ATOM 529 CG2 VAL A 36 6.353 -5.731 3.501 1.00 0.00 C ATOM 0 H VAL A 36 8.670 -5.490 2.451 1.00 0.00 H new ATOM 0 HA VAL A 36 7.455 -7.984 2.321 1.00 0.00 H new ATOM 0 HB VAL A 36 6.355 -5.293 1.416 1.00 0.00 H new ATOM 0 HG11 VAL A 36 4.159 -6.249 1.986 1.00 0.00 H new ATOM 0 HG12 VAL A 36 4.964 -7.162 0.687 1.00 0.00 H new ATOM 0 HG13 VAL A 36 4.937 -7.809 2.345 1.00 0.00 H new ATOM 0 HG21 VAL A 36 5.492 -5.098 3.715 1.00 0.00 H new ATOM 0 HG22 VAL A 36 6.332 -6.605 4.152 1.00 0.00 H new ATOM 0 HG23 VAL A 36 7.270 -5.169 3.678 1.00 0.00 H new ATOM 539 N ALA A 37 7.766 -6.482 -0.622 1.00 0.00 N ATOM 540 CA ALA A 37 7.764 -6.711 -2.061 1.00 0.00 C ATOM 541 C ALA A 37 8.785 -7.775 -2.455 1.00 0.00 C ATOM 542 O ALA A 37 8.468 -8.708 -3.192 1.00 0.00 O ATOM 543 CB ALA A 37 8.040 -5.412 -2.802 1.00 0.00 C ATOM 0 H ALA A 37 8.009 -5.531 -0.346 1.00 0.00 H new ATOM 0 HA ALA A 37 6.776 -7.076 -2.342 1.00 0.00 H new ATOM 0 HB1 ALA A 37 8.036 -5.598 -3.876 1.00 0.00 H new ATOM 0 HB2 ALA A 37 7.268 -4.682 -2.557 1.00 0.00 H new ATOM 0 HB3 ALA A 37 9.014 -5.024 -2.505 1.00 0.00 H new ATOM 549 N HIS A 38 10.011 -7.628 -1.961 1.00 0.00 N ATOM 550 CA HIS A 38 11.076 -8.579 -2.268 1.00 0.00 C ATOM 551 C HIS A 38 10.690 -9.987 -1.824 1.00 0.00 C ATOM 552 O HIS A 38 10.762 -10.938 -2.605 1.00 0.00 O ATOM 553 CB HIS A 38 12.378 -8.155 -1.585 1.00 0.00 C ATOM 554 CG HIS A 38 13.530 -9.069 -1.871 1.00 0.00 C ATOM 555 ND1 HIS A 38 14.005 -9.305 -3.144 1.00 0.00 N ATOM 556 CD2 HIS A 38 14.304 -9.807 -1.039 1.00 0.00 C ATOM 557 CE1 HIS A 38 15.021 -10.149 -3.083 1.00 0.00 C ATOM 558 NE2 HIS A 38 15.222 -10.467 -1.818 1.00 0.00 N ATOM 0 H HIS A 38 10.292 -6.862 -1.348 1.00 0.00 H new ATOM 0 HA HIS A 38 11.226 -8.585 -3.348 1.00 0.00 H new ATOM 0 HB2 HIS A 38 12.636 -7.146 -1.908 1.00 0.00 H new ATOM 0 HB3 HIS A 38 12.217 -8.113 -0.508 1.00 0.00 H new ATOM 0 HD2 HIS A 38 14.215 -9.865 0.036 1.00 0.00 H new ATOM 0 HE1 HIS A 38 15.589 -10.516 -3.925 1.00 0.00 H new ATOM 0 HE2 HIS A 38 15.943 -11.101 -1.474 1.00 0.00 H new ATOM 567 N LEU A 39 10.269 -10.112 -0.570 1.00 0.00 N ATOM 568 CA LEU A 39 9.861 -11.401 -0.030 1.00 0.00 C ATOM 569 C LEU A 39 8.655 -11.935 -0.789 1.00 0.00 C ATOM 570 O LEU A 39 8.566 -13.129 -1.075 1.00 0.00 O ATOM 571 CB LEU A 39 9.533 -11.278 1.459 1.00 0.00 C ATOM 572 CG LEU A 39 10.701 -10.844 2.344 1.00 0.00 C ATOM 573 CD1 LEU A 39 10.257 -10.717 3.792 1.00 0.00 C ATOM 574 CD2 LEU A 39 11.855 -11.829 2.223 1.00 0.00 C ATOM 0 H LEU A 39 10.202 -9.337 0.090 1.00 0.00 H new ATOM 0 HA LEU A 39 10.688 -12.101 -0.148 1.00 0.00 H new ATOM 0 HB2 LEU A 39 8.720 -10.562 1.579 1.00 0.00 H new ATOM 0 HB3 LEU A 39 9.165 -12.240 1.815 1.00 0.00 H new ATOM 0 HG LEU A 39 11.045 -9.867 2.005 1.00 0.00 H new ATOM 0 HD11 LEU A 39 11.103 -10.407 4.406 1.00 0.00 H new ATOM 0 HD12 LEU A 39 9.464 -9.973 3.865 1.00 0.00 H new ATOM 0 HD13 LEU A 39 9.886 -11.679 4.145 1.00 0.00 H new ATOM 0 HD21 LEU A 39 12.678 -11.505 2.860 1.00 0.00 H new ATOM 0 HD22 LEU A 39 11.523 -12.819 2.535 1.00 0.00 H new ATOM 0 HD23 LEU A 39 12.192 -11.870 1.187 1.00 0.00 H new ATOM 586 N ALA A 40 7.735 -11.038 -1.126 1.00 0.00 N ATOM 587 CA ALA A 40 6.536 -11.419 -1.864 1.00 0.00 C ATOM 588 C ALA A 40 6.912 -12.101 -3.173 1.00 0.00 C ATOM 589 O ALA A 40 6.374 -13.156 -3.518 1.00 0.00 O ATOM 590 CB ALA A 40 5.665 -10.200 -2.128 1.00 0.00 C ATOM 0 H ALA A 40 7.796 -10.045 -0.901 1.00 0.00 H new ATOM 0 HA ALA A 40 5.966 -12.125 -1.259 1.00 0.00 H new ATOM 0 HB1 ALA A 40 4.775 -10.502 -2.680 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.370 -9.751 -1.179 1.00 0.00 H new ATOM 0 HB3 ALA A 40 6.226 -9.472 -2.714 1.00 0.00 H new ATOM 596 N VAL A 41 7.853 -11.502 -3.894 1.00 0.00 N ATOM 597 CA VAL A 41 8.307 -12.067 -5.154 1.00 0.00 C ATOM 598 C VAL A 41 8.954 -13.419 -4.914 1.00 0.00 C ATOM 599 O VAL A 41 8.721 -14.371 -5.658 1.00 0.00 O ATOM 600 CB VAL A 41 9.302 -11.138 -5.876 1.00 0.00 C ATOM 601 CG1 VAL A 41 9.720 -11.732 -7.214 1.00 0.00 C ATOM 602 CG2 VAL A 41 8.698 -9.753 -6.065 1.00 0.00 C ATOM 0 H VAL A 41 8.312 -10.631 -3.628 1.00 0.00 H new ATOM 0 HA VAL A 41 7.433 -12.183 -5.794 1.00 0.00 H new ATOM 0 HB VAL A 41 10.193 -11.041 -5.256 1.00 0.00 H new ATOM 0 HG11 VAL A 41 10.423 -11.060 -7.707 1.00 0.00 H new ATOM 0 HG12 VAL A 41 10.197 -12.698 -7.050 1.00 0.00 H new ATOM 0 HG13 VAL A 41 8.841 -11.863 -7.844 1.00 0.00 H new ATOM 0 HG21 VAL A 41 9.415 -9.110 -6.576 1.00 0.00 H new ATOM 0 HG22 VAL A 41 7.789 -9.831 -6.662 1.00 0.00 H new ATOM 0 HG23 VAL A 41 8.457 -9.325 -5.092 1.00 0.00 H new ATOM 612 N TYR A 42 9.743 -13.507 -3.850 1.00 0.00 N ATOM 613 CA TYR A 42 10.390 -14.759 -3.497 1.00 0.00 C ATOM 614 C TYR A 42 9.327 -15.834 -3.289 1.00 0.00 C ATOM 615 O TYR A 42 9.556 -17.015 -3.545 1.00 0.00 O ATOM 616 CB TYR A 42 11.227 -14.589 -2.224 1.00 0.00 C ATOM 617 CG TYR A 42 12.090 -15.787 -1.875 1.00 0.00 C ATOM 618 CD1 TYR A 42 12.233 -16.859 -2.752 1.00 0.00 C ATOM 619 CD2 TYR A 42 12.770 -15.839 -0.665 1.00 0.00 C ATOM 620 CE1 TYR A 42 13.024 -17.944 -2.429 1.00 0.00 C ATOM 621 CE2 TYR A 42 13.563 -16.922 -0.336 1.00 0.00 C ATOM 622 CZ TYR A 42 13.687 -17.971 -1.221 1.00 0.00 C ATOM 623 OH TYR A 42 14.476 -19.051 -0.897 1.00 0.00 O ATOM 0 H TYR A 42 9.948 -12.730 -3.222 1.00 0.00 H new ATOM 0 HA TYR A 42 11.056 -15.059 -4.306 1.00 0.00 H new ATOM 0 HB2 TYR A 42 11.869 -13.716 -2.340 1.00 0.00 H new ATOM 0 HB3 TYR A 42 10.558 -14.383 -1.389 1.00 0.00 H new ATOM 0 HD1 TYR A 42 11.717 -16.842 -3.700 1.00 0.00 H new ATOM 0 HD2 TYR A 42 12.677 -15.019 0.031 1.00 0.00 H new ATOM 0 HE1 TYR A 42 13.123 -18.768 -3.120 1.00 0.00 H new ATOM 0 HE2 TYR A 42 14.083 -16.946 0.610 1.00 0.00 H new ATOM 0 HH TYR A 42 14.873 -18.912 -0.012 1.00 0.00 H new ATOM 633 N ILE A 43 8.153 -15.400 -2.833 1.00 0.00 N ATOM 634 CA ILE A 43 7.034 -16.307 -2.603 1.00 0.00 C ATOM 635 C ILE A 43 6.303 -16.611 -3.910 1.00 0.00 C ATOM 636 O ILE A 43 5.646 -17.644 -4.039 1.00 0.00 O ATOM 637 CB ILE A 43 6.034 -15.728 -1.578 1.00 0.00 C ATOM 638 CG1 ILE A 43 6.716 -15.541 -0.221 1.00 0.00 C ATOM 639 CG2 ILE A 43 4.818 -16.635 -1.440 1.00 0.00 C ATOM 640 CD1 ILE A 43 5.815 -14.927 0.828 1.00 0.00 C ATOM 0 H ILE A 43 7.954 -14.424 -2.616 1.00 0.00 H new ATOM 0 HA ILE A 43 7.449 -17.230 -2.199 1.00 0.00 H new ATOM 0 HB ILE A 43 5.696 -14.756 -1.938 1.00 0.00 H new ATOM 0 HG12 ILE A 43 7.069 -16.509 0.136 1.00 0.00 H new ATOM 0 HG13 ILE A 43 7.595 -14.909 -0.349 1.00 0.00 H new ATOM 0 HG21 ILE A 43 4.127 -16.209 -0.713 1.00 0.00 H new ATOM 0 HG22 ILE A 43 4.320 -16.725 -2.405 1.00 0.00 H new ATOM 0 HG23 ILE A 43 5.136 -17.621 -1.103 1.00 0.00 H new ATOM 0 HD11 ILE A 43 6.364 -14.824 1.764 1.00 0.00 H new ATOM 0 HD12 ILE A 43 5.482 -13.945 0.492 1.00 0.00 H new ATOM 0 HD13 ILE A 43 4.948 -15.569 0.985 1.00 0.00 H new ATOM 652 N TRP A 44 6.413 -15.696 -4.869 1.00 0.00 N ATOM 653 CA TRP A 44 5.754 -15.860 -6.161 1.00 0.00 C ATOM 654 C TRP A 44 6.546 -16.788 -7.086 1.00 0.00 C ATOM 655 O TRP A 44 5.966 -17.487 -7.915 1.00 0.00 O ATOM 656 CB TRP A 44 5.564 -14.496 -6.830 1.00 0.00 C ATOM 657 CG TRP A 44 4.864 -14.567 -8.155 1.00 0.00 C ATOM 658 CD1 TRP A 44 5.294 -15.216 -9.277 1.00 0.00 C ATOM 659 CD2 TRP A 44 3.609 -13.967 -8.495 1.00 0.00 C ATOM 660 NE1 TRP A 44 4.382 -15.056 -10.293 1.00 0.00 N ATOM 661 CE2 TRP A 44 3.340 -14.293 -9.838 1.00 0.00 C ATOM 662 CE3 TRP A 44 2.686 -13.186 -7.793 1.00 0.00 C ATOM 663 CZ2 TRP A 44 2.188 -13.864 -10.491 1.00 0.00 C ATOM 664 CZ3 TRP A 44 1.542 -12.761 -8.444 1.00 0.00 C ATOM 665 CH2 TRP A 44 1.301 -13.102 -9.781 1.00 0.00 C ATOM 0 H TRP A 44 6.951 -14.835 -4.776 1.00 0.00 H new ATOM 0 HA TRP A 44 4.781 -16.317 -5.981 1.00 0.00 H new ATOM 0 HB2 TRP A 44 4.994 -13.850 -6.162 1.00 0.00 H new ATOM 0 HB3 TRP A 44 6.540 -14.030 -6.969 1.00 0.00 H new ATOM 0 HD1 TRP A 44 6.216 -15.773 -9.355 1.00 0.00 H new ATOM 0 HE1 TRP A 44 4.468 -15.443 -11.233 1.00 0.00 H new ATOM 0 HE3 TRP A 44 2.863 -12.919 -6.761 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 2.001 -14.124 -11.522 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 0.822 -12.156 -7.912 1.00 0.00 H new ATOM 0 HH2 TRP A 44 0.397 -12.757 -10.261 1.00 0.00 H new ATOM 676 N ARG A 45 7.871 -16.785 -6.948 1.00 0.00 N ATOM 677 CA ARG A 45 8.725 -17.624 -7.789 1.00 0.00 C ATOM 678 C ARG A 45 8.292 -19.092 -7.747 1.00 0.00 C ATOM 679 O ARG A 45 8.114 -19.717 -8.792 1.00 0.00 O ATOM 680 CB ARG A 45 10.195 -17.496 -7.374 1.00 0.00 C ATOM 681 CG ARG A 45 10.760 -16.097 -7.554 1.00 0.00 C ATOM 682 CD ARG A 45 10.712 -15.662 -9.010 1.00 0.00 C ATOM 683 NE ARG A 45 11.263 -14.322 -9.200 1.00 0.00 N ATOM 684 CZ ARG A 45 11.339 -13.712 -10.380 1.00 0.00 C ATOM 685 NH1 ARG A 45 10.903 -14.318 -11.478 1.00 0.00 N ATOM 686 NH2 ARG A 45 11.853 -12.492 -10.463 1.00 0.00 N ATOM 0 H ARG A 45 8.374 -16.216 -6.267 1.00 0.00 H new ATOM 0 HA ARG A 45 8.616 -17.270 -8.814 1.00 0.00 H new ATOM 0 HB2 ARG A 45 10.295 -17.787 -6.328 1.00 0.00 H new ATOM 0 HB3 ARG A 45 10.791 -18.197 -7.958 1.00 0.00 H new ATOM 0 HG2 ARG A 45 10.194 -15.393 -6.944 1.00 0.00 H new ATOM 0 HG3 ARG A 45 11.790 -16.071 -7.199 1.00 0.00 H new ATOM 0 HD2 ARG A 45 11.270 -16.373 -9.619 1.00 0.00 H new ATOM 0 HD3 ARG A 45 9.680 -15.683 -9.361 1.00 0.00 H new ATOM 0 HE ARG A 45 11.610 -13.825 -8.380 1.00 0.00 H new ATOM 0 HH11 ARG A 45 10.507 -15.256 -11.420 1.00 0.00 H new ATOM 0 HH12 ARG A 45 10.964 -13.845 -12.380 1.00 0.00 H new ATOM 0 HH21 ARG A 45 12.190 -12.022 -9.623 1.00 0.00 H new ATOM 0 HH22 ARG A 45 11.912 -12.024 -11.367 1.00 0.00 H new ATOM 700 N PRO A 46 8.116 -19.666 -6.543 1.00 0.00 N ATOM 701 CA PRO A 46 7.704 -21.062 -6.385 1.00 0.00 C ATOM 702 C PRO A 46 6.216 -21.267 -6.661 1.00 0.00 C ATOM 703 O PRO A 46 5.724 -22.395 -6.646 1.00 0.00 O ATOM 704 CB PRO A 46 8.023 -21.376 -4.912 1.00 0.00 C ATOM 705 CG PRO A 46 8.721 -20.167 -4.374 1.00 0.00 C ATOM 706 CD PRO A 46 8.299 -19.020 -5.243 1.00 0.00 C ATOM 0 HA PRO A 46 8.218 -21.713 -7.092 1.00 0.00 H new ATOM 0 HB2 PRO A 46 7.112 -21.582 -4.351 1.00 0.00 H new ATOM 0 HB3 PRO A 46 8.655 -22.260 -4.830 1.00 0.00 H new ATOM 0 HG2 PRO A 46 8.446 -19.989 -3.334 1.00 0.00 H new ATOM 0 HG3 PRO A 46 9.803 -20.298 -4.400 1.00 0.00 H new ATOM 0 HD2 PRO A 46 7.379 -18.556 -4.886 1.00 0.00 H new ATOM 0 HD3 PRO A 46 9.057 -18.238 -5.281 1.00 0.00 H new ATOM 714 N TRP A 47 5.504 -20.172 -6.910 1.00 0.00 N ATOM 715 CA TRP A 47 4.073 -20.238 -7.186 1.00 0.00 C ATOM 716 C TRP A 47 3.824 -20.314 -8.685 1.00 0.00 C ATOM 717 O TRP A 47 2.964 -21.060 -9.152 1.00 0.00 O ATOM 718 CB TRP A 47 3.371 -19.012 -6.605 1.00 0.00 C ATOM 719 CG TRP A 47 1.879 -19.152 -6.535 1.00 0.00 C ATOM 720 CD1 TRP A 47 1.029 -19.427 -7.566 1.00 0.00 C ATOM 721 CD2 TRP A 47 1.062 -19.017 -5.367 1.00 0.00 C ATOM 722 NE1 TRP A 47 -0.266 -19.475 -7.111 1.00 0.00 N ATOM 723 CE2 TRP A 47 -0.272 -19.225 -5.764 1.00 0.00 C ATOM 724 CE3 TRP A 47 1.329 -18.741 -4.023 1.00 0.00 C ATOM 725 CZ2 TRP A 47 -1.334 -19.166 -4.865 1.00 0.00 C ATOM 726 CZ3 TRP A 47 0.273 -18.683 -3.131 1.00 0.00 C ATOM 727 CH2 TRP A 47 -1.044 -18.895 -3.557 1.00 0.00 C ATOM 0 H TRP A 47 5.894 -19.230 -6.926 1.00 0.00 H new ATOM 0 HA TRP A 47 3.670 -21.136 -6.718 1.00 0.00 H new ATOM 0 HB2 TRP A 47 3.757 -18.823 -5.603 1.00 0.00 H new ATOM 0 HB3 TRP A 47 3.618 -18.141 -7.212 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.331 -19.584 -8.591 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -1.089 -19.666 -7.683 1.00 0.00 H new ATOM 0 HE3 TRP A 47 2.342 -18.576 -3.687 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -2.351 -19.329 -5.190 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 0.467 -18.471 -2.090 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -1.847 -18.843 -2.837 1.00 0.00 H new ATOM 738 N PHE A 48 4.596 -19.531 -9.423 1.00 0.00 N ATOM 739 CA PHE A 48 4.501 -19.477 -10.883 1.00 0.00 C ATOM 740 C PHE A 48 3.052 -19.387 -11.353 1.00 0.00 C ATOM 741 O PHE A 48 2.812 -19.570 -12.566 1.00 0.00 O ATOM 742 CB PHE A 48 5.188 -20.695 -11.510 1.00 0.00 C ATOM 743 CG PHE A 48 4.602 -22.015 -11.089 1.00 0.00 C ATOM 744 CD1 PHE A 48 3.323 -22.383 -11.482 1.00 0.00 C ATOM 745 CD2 PHE A 48 5.331 -22.887 -10.298 1.00 0.00 C ATOM 746 CE1 PHE A 48 2.786 -23.595 -11.093 1.00 0.00 C ATOM 747 CE2 PHE A 48 4.799 -24.101 -9.906 1.00 0.00 C ATOM 748 CZ PHE A 48 3.524 -24.455 -10.304 1.00 0.00 C ATOM 749 OXT PHE A 48 2.171 -19.129 -10.509 1.00 0.00 O ATOM 0 H PHE A 48 5.307 -18.913 -9.032 1.00 0.00 H new ATOM 0 HA PHE A 48 5.012 -18.572 -11.211 1.00 0.00 H new ATOM 0 HB2 PHE A 48 5.129 -20.613 -12.595 1.00 0.00 H new ATOM 0 HB3 PHE A 48 6.245 -20.678 -11.246 1.00 0.00 H new ATOM 0 HD1 PHE A 48 2.741 -21.714 -12.099 1.00 0.00 H new ATOM 0 HD2 PHE A 48 6.328 -22.615 -9.983 1.00 0.00 H new ATOM 0 HE1 PHE A 48 1.789 -23.870 -11.406 1.00 0.00 H new ATOM 0 HE2 PHE A 48 5.379 -24.772 -9.290 1.00 0.00 H new ATOM 0 HZ PHE A 48 3.105 -25.403 -9.999 1.00 0.00 H new