USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 317 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 22 ASN : amide:sc= 0.951 K(o=1.8,f=-3.6!) USER MOD Set 1.2: A 26 GLN : amide:sc= 0.81 K(o=1.8,f=-4.8) USER MOD Single : A 27 HIS : no HD1:sc= -0.344 X(o=-0.34,f=-0.1) USER MOD Single : A 28 SER OG : rot 180:sc= -0.0249 USER MOD Single : A 44 HIS : no HD1:sc= -2.08 X(o=-2.1,f=-2.4!) USER MOD Single : A 52 CYS SG : rot -14:sc= -6.52! USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 HIS : no HD1:sc=-0.00154 X(o=-0.0015,f=-0.34) USER MOD ----------------------------------------------------------------- ATOM 205 N PHE A 17 -3.847 1.160 -22.470 1.00 33.31 N ATOM 206 CA PHE A 17 -3.435 1.770 -21.205 1.00 3.42 C ATOM 207 C PHE A 17 -2.074 2.471 -21.303 1.00 71.15 C ATOM 208 O PHE A 17 -1.131 1.881 -21.817 1.00 4.05 O ATOM 209 CB PHE A 17 -3.460 0.731 -20.060 1.00 25.25 C ATOM 210 CG PHE A 17 -2.377 -0.330 -20.096 1.00 23.11 C ATOM 211 CD1 PHE A 17 -1.874 -0.817 -21.293 1.00 3.25 C ATOM 212 CD2 PHE A 17 -1.870 -0.844 -18.910 1.00 74.21 C ATOM 213 CE1 PHE A 17 -0.891 -1.783 -21.305 1.00 25.21 C ATOM 214 CE2 PHE A 17 -0.888 -1.810 -18.917 1.00 70.22 C ATOM 215 CZ PHE A 17 -0.397 -2.279 -20.114 1.00 45.40 C ATOM 0 HA PHE A 17 -4.162 2.549 -20.974 1.00 3.42 H new ATOM 0 HB2 PHE A 17 -3.386 1.264 -19.112 1.00 25.25 H new ATOM 0 HB3 PHE A 17 -4.429 0.232 -20.071 1.00 25.25 H new ATOM 0 HD1 PHE A 17 -2.257 -0.435 -22.227 1.00 3.25 H new ATOM 0 HD2 PHE A 17 -2.252 -0.481 -17.967 1.00 74.21 H new ATOM 0 HE1 PHE A 17 -0.507 -2.152 -22.245 1.00 25.21 H new ATOM 0 HE2 PHE A 17 -0.504 -2.198 -17.985 1.00 70.22 H new ATOM 0 HZ PHE A 17 0.374 -3.035 -20.122 1.00 45.40 H new ATOM 225 N PHE A 18 -1.964 3.730 -20.880 1.00 10.51 N ATOM 226 CA PHE A 18 -0.673 4.242 -20.404 1.00 50.04 C ATOM 227 C PHE A 18 -0.902 5.366 -19.389 1.00 10.14 C ATOM 228 O PHE A 18 -1.702 6.267 -19.640 1.00 64.22 O ATOM 229 CB PHE A 18 0.229 4.697 -21.578 1.00 0.03 C ATOM 230 CG PHE A 18 0.252 6.184 -21.841 1.00 53.34 C ATOM 231 CD1 PHE A 18 -0.770 6.799 -22.546 1.00 61.11 C ATOM 232 CD2 PHE A 18 1.311 6.963 -21.389 1.00 52.42 C ATOM 233 CE1 PHE A 18 -0.739 8.158 -22.796 1.00 74.44 C ATOM 234 CE2 PHE A 18 1.345 8.321 -21.636 1.00 42.02 C ATOM 235 CZ PHE A 18 0.319 8.920 -22.341 1.00 11.54 C ATOM 0 H PHE A 18 -2.731 4.402 -20.855 1.00 10.51 H new ATOM 0 HA PHE A 18 -0.141 3.433 -19.904 1.00 50.04 H new ATOM 0 HB2 PHE A 18 1.248 4.365 -21.380 1.00 0.03 H new ATOM 0 HB3 PHE A 18 -0.101 4.190 -22.485 1.00 0.03 H new ATOM 0 HD1 PHE A 18 -1.601 6.209 -22.904 1.00 61.11 H new ATOM 0 HD2 PHE A 18 2.117 6.500 -20.838 1.00 52.42 H new ATOM 0 HE1 PHE A 18 -1.542 8.624 -23.347 1.00 74.44 H new ATOM 0 HE2 PHE A 18 2.173 8.915 -21.278 1.00 42.02 H new ATOM 0 HZ PHE A 18 0.344 9.982 -22.536 1.00 11.54 H new ATOM 245 N VAL A 19 -0.236 5.295 -18.229 1.00 64.01 N ATOM 246 CA VAL A 19 -0.215 6.409 -17.266 1.00 61.04 C ATOM 247 C VAL A 19 0.927 6.244 -16.259 1.00 43.40 C ATOM 248 O VAL A 19 1.178 5.136 -15.740 1.00 52.44 O ATOM 249 CB VAL A 19 -1.557 6.631 -16.485 1.00 53.32 C ATOM 250 CG1 VAL A 19 -2.174 7.986 -16.837 1.00 65.33 C ATOM 251 CG2 VAL A 19 -2.565 5.514 -16.732 1.00 2.33 C ATOM 0 H VAL A 19 0.297 4.477 -17.932 1.00 64.01 H new ATOM 0 HA VAL A 19 -0.063 7.296 -17.881 1.00 61.04 H new ATOM 0 HB VAL A 19 -1.308 6.617 -15.424 1.00 53.32 H new ATOM 0 HG11 VAL A 19 -3.104 8.117 -16.283 1.00 65.33 H new ATOM 0 HG12 VAL A 19 -1.478 8.782 -16.572 1.00 65.33 H new ATOM 0 HG13 VAL A 19 -2.380 8.025 -17.907 1.00 65.33 H new ATOM 0 HG21 VAL A 19 -3.476 5.715 -16.169 1.00 2.33 H new ATOM 0 HG22 VAL A 19 -2.799 5.464 -17.795 1.00 2.33 H new ATOM 0 HG23 VAL A 19 -2.141 4.563 -16.409 1.00 2.33 H new ATOM 261 N LEU A 20 1.594 7.354 -15.967 1.00 71.33 N ATOM 262 CA LEU A 20 2.650 7.390 -14.965 1.00 52.24 C ATOM 263 C LEU A 20 2.114 8.054 -13.705 1.00 2.41 C ATOM 264 O LEU A 20 1.184 8.861 -13.777 1.00 61.32 O ATOM 265 CB LEU A 20 3.859 8.178 -15.491 1.00 34.34 C ATOM 266 CG LEU A 20 5.124 8.129 -14.615 1.00 23.03 C ATOM 267 CD1 LEU A 20 5.688 6.713 -14.573 1.00 45.00 C ATOM 268 CD2 LEU A 20 6.176 9.115 -15.127 1.00 31.20 C ATOM 0 H LEU A 20 1.418 8.252 -16.417 1.00 71.33 H new ATOM 0 HA LEU A 20 2.970 6.372 -14.742 1.00 52.24 H new ATOM 0 HB2 LEU A 20 4.111 7.801 -16.482 1.00 34.34 H new ATOM 0 HB3 LEU A 20 3.564 9.220 -15.612 1.00 34.34 H new ATOM 0 HG LEU A 20 4.851 8.421 -13.601 1.00 23.03 H new ATOM 0 HD11 LEU A 20 6.582 6.696 -13.950 1.00 45.00 H new ATOM 0 HD12 LEU A 20 4.942 6.036 -14.156 1.00 45.00 H new ATOM 0 HD13 LEU A 20 5.944 6.393 -15.583 1.00 45.00 H new ATOM 0 HD21 LEU A 20 7.061 9.064 -14.493 1.00 31.20 H new ATOM 0 HD22 LEU A 20 6.447 8.858 -16.151 1.00 31.20 H new ATOM 0 HD23 LEU A 20 5.770 10.126 -15.102 1.00 31.20 H new ATOM 280 N VAL A 21 2.685 7.721 -12.559 1.00 52.14 N ATOM 281 CA VAL A 21 2.278 8.332 -11.301 1.00 71.23 C ATOM 282 C VAL A 21 3.502 8.688 -10.463 1.00 12.22 C ATOM 283 O VAL A 21 4.444 7.897 -10.346 1.00 72.33 O ATOM 284 CB VAL A 21 1.328 7.404 -10.487 1.00 12.52 C ATOM 285 CG1 VAL A 21 2.071 6.200 -9.906 1.00 73.44 C ATOM 286 CG2 VAL A 21 0.618 8.179 -9.383 1.00 14.24 C ATOM 0 H VAL A 21 3.432 7.031 -12.472 1.00 52.14 H new ATOM 0 HA VAL A 21 1.729 9.242 -11.543 1.00 71.23 H new ATOM 0 HB VAL A 21 0.577 7.026 -11.181 1.00 12.52 H new ATOM 0 HG11 VAL A 21 1.373 5.578 -9.346 1.00 73.44 H new ATOM 0 HG12 VAL A 21 2.508 5.616 -10.716 1.00 73.44 H new ATOM 0 HG13 VAL A 21 2.862 6.547 -9.241 1.00 73.44 H new ATOM 0 HG21 VAL A 21 -0.039 7.507 -8.831 1.00 14.24 H new ATOM 0 HG22 VAL A 21 1.357 8.604 -8.703 1.00 14.24 H new ATOM 0 HG23 VAL A 21 0.027 8.982 -9.824 1.00 14.24 H new ATOM 296 N ASN A 22 3.506 9.894 -9.910 1.00 5.53 N ATOM 297 CA ASN A 22 4.557 10.299 -8.983 1.00 74.14 C ATOM 298 C ASN A 22 4.349 9.577 -7.655 1.00 13.30 C ATOM 299 O ASN A 22 3.224 9.195 -7.335 1.00 42.42 O ATOM 300 CB ASN A 22 4.542 11.822 -8.785 1.00 33.32 C ATOM 301 CG ASN A 22 5.613 12.308 -7.816 1.00 72.42 C ATOM 302 OD1 ASN A 22 6.660 11.682 -7.661 1.00 41.10 O ATOM 303 ND2 ASN A 22 5.366 13.431 -7.165 1.00 14.32 N ATOM 0 H ASN A 22 2.797 10.606 -10.085 1.00 5.53 H new ATOM 0 HA ASN A 22 5.531 10.028 -9.392 1.00 74.14 H new ATOM 0 HB2 ASN A 22 4.685 12.309 -9.749 1.00 33.32 H new ATOM 0 HB3 ASN A 22 3.562 12.125 -8.416 1.00 33.32 H new ATOM 0 HD21 ASN A 22 6.054 13.803 -6.511 1.00 14.32 H new ATOM 0 HD22 ASN A 22 4.487 13.926 -7.317 1.00 14.32 H new ATOM 310 N ASP A 23 5.421 9.395 -6.885 1.00 70.14 N ATOM 311 CA ASP A 23 5.353 8.656 -5.618 1.00 12.10 C ATOM 312 C ASP A 23 4.321 9.291 -4.681 1.00 71.41 C ATOM 313 O ASP A 23 3.767 8.629 -3.804 1.00 71.12 O ATOM 314 CB ASP A 23 6.730 8.616 -4.940 1.00 34.54 C ATOM 315 CG ASP A 23 6.852 7.503 -3.902 1.00 42.35 C ATOM 316 OD1 ASP A 23 6.471 7.713 -2.731 1.00 1.54 O ATOM 317 OD2 ASP A 23 7.351 6.411 -4.255 1.00 24.14 O ATOM 0 H ASP A 23 6.350 9.749 -7.114 1.00 70.14 H new ATOM 0 HA ASP A 23 5.044 7.634 -5.836 1.00 12.10 H new ATOM 0 HB2 ASP A 23 7.499 8.482 -5.700 1.00 34.54 H new ATOM 0 HB3 ASP A 23 6.920 9.576 -4.460 1.00 34.54 H new ATOM 322 N GLU A 24 4.053 10.578 -4.899 1.00 62.34 N ATOM 323 CA GLU A 24 3.034 11.311 -4.144 1.00 11.53 C ATOM 324 C GLU A 24 1.625 10.986 -4.662 1.00 61.53 C ATOM 325 O GLU A 24 0.656 11.673 -4.328 1.00 72.22 O ATOM 326 CB GLU A 24 3.296 12.820 -4.250 1.00 73.32 C ATOM 327 CG GLU A 24 4.634 13.261 -3.666 1.00 13.22 C ATOM 328 CD GLU A 24 4.900 14.741 -3.876 1.00 2.14 C ATOM 329 OE1 GLU A 24 4.361 15.566 -3.109 1.00 51.24 O ATOM 330 OE2 GLU A 24 5.652 15.088 -4.813 1.00 11.22 O ATOM 0 H GLU A 24 4.533 11.141 -5.601 1.00 62.34 H new ATOM 0 HA GLU A 24 3.092 11.004 -3.100 1.00 11.53 H new ATOM 0 HB2 GLU A 24 3.255 13.112 -5.299 1.00 73.32 H new ATOM 0 HB3 GLU A 24 2.495 13.354 -3.739 1.00 73.32 H new ATOM 0 HG2 GLU A 24 4.652 13.040 -2.599 1.00 13.22 H new ATOM 0 HG3 GLU A 24 5.436 12.682 -4.125 1.00 13.22 H new ATOM 337 N GLU A 25 1.530 9.936 -5.480 1.00 62.13 N ATOM 338 CA GLU A 25 0.272 9.510 -6.088 1.00 0.22 C ATOM 339 C GLU A 25 -0.351 10.647 -6.890 1.00 61.13 C ATOM 340 O GLU A 25 -1.483 11.071 -6.645 1.00 70.13 O ATOM 341 CB GLU A 25 -0.686 8.962 -5.020 1.00 4.34 C ATOM 342 CG GLU A 25 -0.187 7.664 -4.396 1.00 45.50 C ATOM 343 CD GLU A 25 -1.045 7.190 -3.239 1.00 73.30 C ATOM 344 OE1 GLU A 25 -2.109 6.581 -3.481 1.00 32.12 O ATOM 345 OE2 GLU A 25 -0.649 7.413 -2.075 1.00 62.44 O ATOM 0 H GLU A 25 2.328 9.356 -5.739 1.00 62.13 H new ATOM 0 HA GLU A 25 0.476 8.698 -6.786 1.00 0.22 H new ATOM 0 HB2 GLU A 25 -0.818 9.710 -4.238 1.00 4.34 H new ATOM 0 HB3 GLU A 25 -1.665 8.793 -5.468 1.00 4.34 H new ATOM 0 HG2 GLU A 25 -0.159 6.888 -5.161 1.00 45.50 H new ATOM 0 HG3 GLU A 25 0.836 7.806 -4.047 1.00 45.50 H new ATOM 352 N GLN A 26 0.431 11.149 -7.844 1.00 10.22 N ATOM 353 CA GLN A 26 -0.005 12.198 -8.759 1.00 54.01 C ATOM 354 C GLN A 26 -0.048 11.632 -10.175 1.00 30.13 C ATOM 355 O GLN A 26 0.975 11.173 -10.693 1.00 21.03 O ATOM 356 CB GLN A 26 0.961 13.390 -8.701 1.00 31.13 C ATOM 357 CG GLN A 26 1.172 13.949 -7.296 1.00 12.34 C ATOM 358 CD GLN A 26 2.250 15.020 -7.251 1.00 24.51 C ATOM 359 OE1 GLN A 26 3.184 15.012 -8.055 1.00 3.34 O ATOM 360 NE2 GLN A 26 2.140 15.936 -6.304 1.00 4.44 N ATOM 0 H GLN A 26 1.389 10.837 -8.003 1.00 10.22 H new ATOM 0 HA GLN A 26 -0.997 12.544 -8.469 1.00 54.01 H new ATOM 0 HB2 GLN A 26 1.925 13.084 -9.108 1.00 31.13 H new ATOM 0 HB3 GLN A 26 0.581 14.184 -9.344 1.00 31.13 H new ATOM 0 HG2 GLN A 26 0.234 14.367 -6.930 1.00 12.34 H new ATOM 0 HG3 GLN A 26 1.443 13.136 -6.622 1.00 12.34 H new ATOM 0 HE21 GLN A 26 1.352 15.909 -5.657 1.00 4.44 H new ATOM 0 HE22 GLN A 26 2.843 16.670 -6.220 1.00 4.44 H new ATOM 369 N HIS A 27 -1.227 11.653 -10.791 1.00 62.23 N ATOM 370 CA HIS A 27 -1.412 11.068 -12.120 1.00 32.31 C ATOM 371 C HIS A 27 -0.823 11.980 -13.192 1.00 32.43 C ATOM 372 O HIS A 27 -1.066 13.187 -13.190 1.00 70.43 O ATOM 373 CB HIS A 27 -2.903 10.810 -12.408 1.00 4.31 C ATOM 374 CG HIS A 27 -3.755 12.054 -12.426 1.00 71.13 C ATOM 375 ND1 HIS A 27 -4.488 12.477 -11.341 1.00 63.43 N ATOM 376 CD2 HIS A 27 -3.985 12.965 -13.406 1.00 74.11 C ATOM 377 CE1 HIS A 27 -5.128 13.590 -11.649 1.00 60.13 C ATOM 378 NE2 HIS A 27 -4.841 13.909 -12.896 1.00 72.25 N ATOM 0 H HIS A 27 -2.069 12.068 -10.393 1.00 62.23 H new ATOM 0 HA HIS A 27 -0.888 10.113 -12.141 1.00 32.31 H new ATOM 0 HB2 HIS A 27 -2.994 10.308 -13.371 1.00 4.31 H new ATOM 0 HB3 HIS A 27 -3.294 10.127 -11.654 1.00 4.31 H new ATOM 0 HD2 HIS A 27 -3.571 12.950 -14.403 1.00 74.11 H new ATOM 0 HE1 HIS A 27 -5.778 14.146 -10.990 1.00 60.13 H new ATOM 0 HE2 HIS A 27 -5.196 14.723 -13.398 1.00 72.25 H new ATOM 387 N SER A 28 -0.045 11.406 -14.100 1.00 43.31 N ATOM 388 CA SER A 28 0.566 12.156 -15.191 1.00 70.43 C ATOM 389 C SER A 28 0.837 11.244 -16.391 1.00 3.04 C ATOM 390 O SER A 28 0.582 10.037 -16.343 1.00 45.11 O ATOM 391 CB SER A 28 1.876 12.807 -14.718 1.00 24.32 C ATOM 392 OG SER A 28 1.651 13.715 -13.649 1.00 33.21 O ATOM 0 H SER A 28 0.180 10.411 -14.102 1.00 43.31 H new ATOM 0 HA SER A 28 -0.128 12.937 -15.501 1.00 70.43 H new ATOM 0 HB2 SER A 28 2.573 12.033 -14.398 1.00 24.32 H new ATOM 0 HB3 SER A 28 2.343 13.333 -15.551 1.00 24.32 H new ATOM 0 HG SER A 28 2.503 14.110 -13.371 1.00 33.21 H new ATOM 398 N LEU A 29 1.359 11.834 -17.460 1.00 3.41 N ATOM 399 CA LEU A 29 1.735 11.102 -18.666 1.00 62.52 C ATOM 400 C LEU A 29 3.197 11.386 -18.981 1.00 23.32 C ATOM 401 O LEU A 29 3.749 12.381 -18.509 1.00 31.35 O ATOM 402 CB LEU A 29 0.800 11.449 -19.858 1.00 32.03 C ATOM 403 CG LEU A 29 0.770 12.913 -20.392 1.00 23.25 C ATOM 404 CD1 LEU A 29 0.543 13.930 -19.276 1.00 5.44 C ATOM 405 CD2 LEU A 29 2.026 13.249 -21.198 1.00 25.14 C ATOM 0 H LEU A 29 1.534 12.837 -17.516 1.00 3.41 H new ATOM 0 HA LEU A 29 1.616 10.032 -18.492 1.00 62.52 H new ATOM 0 HB2 LEU A 29 1.073 10.800 -20.690 1.00 32.03 H new ATOM 0 HB3 LEU A 29 -0.216 11.184 -19.567 1.00 32.03 H new ATOM 0 HG LEU A 29 -0.084 12.979 -21.067 1.00 23.25 H new ATOM 0 HD11 LEU A 29 0.530 14.935 -19.697 1.00 5.44 H new ATOM 0 HD12 LEU A 29 -0.411 13.728 -18.788 1.00 5.44 H new ATOM 0 HD13 LEU A 29 1.348 13.853 -18.545 1.00 5.44 H new ATOM 0 HD21 LEU A 29 1.966 14.278 -21.553 1.00 25.14 H new ATOM 0 HD22 LEU A 29 2.906 13.134 -20.565 1.00 25.14 H new ATOM 0 HD23 LEU A 29 2.102 12.575 -22.051 1.00 25.14 H new ATOM 417 N TRP A 30 3.827 10.522 -19.768 1.00 23.42 N ATOM 418 CA TRP A 30 5.258 10.634 -20.012 1.00 41.14 C ATOM 419 C TRP A 30 5.620 10.215 -21.436 1.00 34.24 C ATOM 420 O TRP A 30 5.061 9.254 -21.969 1.00 3.43 O ATOM 421 CB TRP A 30 6.028 9.781 -18.996 1.00 13.11 C ATOM 422 CG TRP A 30 5.686 8.315 -19.041 1.00 12.31 C ATOM 423 CD1 TRP A 30 4.473 7.740 -18.776 1.00 71.00 C ATOM 424 CD2 TRP A 30 6.575 7.240 -19.356 1.00 3.12 C ATOM 425 NE1 TRP A 30 4.561 6.377 -18.901 1.00 33.35 N ATOM 426 CE2 TRP A 30 5.840 6.045 -19.256 1.00 25.44 C ATOM 427 CE3 TRP A 30 7.922 7.171 -19.711 1.00 53.21 C ATOM 428 CZ2 TRP A 30 6.407 4.800 -19.496 1.00 51.20 C ATOM 429 CZ3 TRP A 30 8.484 5.931 -19.953 1.00 55.34 C ATOM 430 CH2 TRP A 30 7.728 4.760 -19.843 1.00 73.31 C ATOM 0 H TRP A 30 3.373 9.742 -20.244 1.00 23.42 H new ATOM 0 HA TRP A 30 5.539 11.680 -19.894 1.00 41.14 H new ATOM 0 HB2 TRP A 30 7.097 9.900 -19.174 1.00 13.11 H new ATOM 0 HB3 TRP A 30 5.828 10.159 -17.994 1.00 13.11 H new ATOM 0 HD1 TRP A 30 3.577 8.280 -18.508 1.00 71.00 H new ATOM 0 HE1 TRP A 30 3.797 5.718 -18.753 1.00 33.35 H new ATOM 0 HE3 TRP A 30 8.515 8.070 -19.795 1.00 53.21 H new ATOM 0 HZ2 TRP A 30 5.824 3.895 -19.411 1.00 51.20 H new ATOM 0 HZ3 TRP A 30 9.525 5.866 -20.232 1.00 55.34 H new ATOM 0 HH2 TRP A 30 8.197 3.806 -20.036 1.00 73.31 H new ATOM 441 N PRO A 31 6.544 10.952 -22.080 1.00 52.54 N ATOM 442 CA PRO A 31 7.087 10.586 -23.384 1.00 35.33 C ATOM 443 C PRO A 31 8.172 9.518 -23.241 1.00 43.41 C ATOM 444 O PRO A 31 9.294 9.811 -22.823 1.00 35.31 O ATOM 445 CB PRO A 31 7.675 11.910 -23.927 1.00 30.22 C ATOM 446 CG PRO A 31 7.379 12.953 -22.885 1.00 33.12 C ATOM 447 CD PRO A 31 7.127 12.212 -21.602 1.00 24.30 C ATOM 0 HA PRO A 31 6.337 10.159 -24.049 1.00 35.33 H new ATOM 0 HB2 PRO A 31 8.748 11.820 -24.095 1.00 30.22 H new ATOM 0 HB3 PRO A 31 7.223 12.174 -24.883 1.00 30.22 H new ATOM 0 HG2 PRO A 31 8.216 13.643 -22.777 1.00 33.12 H new ATOM 0 HG3 PRO A 31 6.510 13.548 -23.167 1.00 33.12 H new ATOM 0 HD2 PRO A 31 8.046 12.048 -21.040 1.00 24.30 H new ATOM 0 HD3 PRO A 31 6.445 12.753 -20.947 1.00 24.30 H new ATOM 455 N ALA A 32 7.827 8.282 -23.592 1.00 64.13 N ATOM 456 CA ALA A 32 8.728 7.138 -23.429 1.00 5.22 C ATOM 457 C ALA A 32 9.986 7.254 -24.299 1.00 54.03 C ATOM 458 O ALA A 32 10.862 6.391 -24.248 1.00 51.42 O ATOM 459 CB ALA A 32 7.981 5.846 -23.745 1.00 31.45 C ATOM 0 H ALA A 32 6.921 8.043 -23.995 1.00 64.13 H new ATOM 0 HA ALA A 32 9.061 7.127 -22.391 1.00 5.22 H new ATOM 0 HB1 ALA A 32 8.654 4.997 -23.623 1.00 31.45 H new ATOM 0 HB2 ALA A 32 7.135 5.739 -23.066 1.00 31.45 H new ATOM 0 HB3 ALA A 32 7.619 5.877 -24.773 1.00 31.45 H new ATOM 465 N PHE A 33 10.073 8.317 -25.093 1.00 65.24 N ATOM 466 CA PHE A 33 11.215 8.534 -25.979 1.00 41.30 C ATOM 467 C PHE A 33 12.307 9.358 -25.290 1.00 64.43 C ATOM 468 O PHE A 33 13.351 9.636 -25.886 1.00 54.03 O ATOM 469 CB PHE A 33 10.754 9.242 -27.262 1.00 70.23 C ATOM 470 CG PHE A 33 9.737 8.457 -28.054 1.00 14.54 C ATOM 471 CD1 PHE A 33 10.139 7.526 -29.002 1.00 21.21 C ATOM 472 CD2 PHE A 33 8.377 8.652 -27.849 1.00 34.35 C ATOM 473 CE1 PHE A 33 9.207 6.809 -29.730 1.00 25.54 C ATOM 474 CE2 PHE A 33 7.442 7.939 -28.572 1.00 3.51 C ATOM 475 CZ PHE A 33 7.857 7.016 -29.514 1.00 72.43 C ATOM 0 H PHE A 33 9.362 9.047 -25.142 1.00 65.24 H new ATOM 0 HA PHE A 33 11.637 7.561 -26.232 1.00 41.30 H new ATOM 0 HB2 PHE A 33 10.329 10.211 -27.000 1.00 70.23 H new ATOM 0 HB3 PHE A 33 11.622 9.435 -27.892 1.00 70.23 H new ATOM 0 HD1 PHE A 33 11.192 7.360 -29.173 1.00 21.21 H new ATOM 0 HD2 PHE A 33 8.047 9.371 -27.114 1.00 34.35 H new ATOM 0 HE1 PHE A 33 9.533 6.089 -30.466 1.00 25.54 H new ATOM 0 HE2 PHE A 33 6.388 8.102 -28.402 1.00 3.51 H new ATOM 0 HZ PHE A 33 7.127 6.457 -30.081 1.00 72.43 H new ATOM 485 N ALA A 34 12.068 9.744 -24.038 1.00 11.31 N ATOM 486 CA ALA A 34 13.009 10.583 -23.292 1.00 4.15 C ATOM 487 C ALA A 34 13.346 9.955 -21.940 1.00 15.35 C ATOM 488 O ALA A 34 12.725 8.971 -21.533 1.00 1.33 O ATOM 489 CB ALA A 34 12.424 11.980 -23.107 1.00 42.14 C ATOM 0 H ALA A 34 11.229 9.489 -23.516 1.00 11.31 H new ATOM 0 HA ALA A 34 13.934 10.661 -23.863 1.00 4.15 H new ATOM 0 HB1 ALA A 34 13.129 12.599 -22.552 1.00 42.14 H new ATOM 0 HB2 ALA A 34 12.238 12.429 -24.083 1.00 42.14 H new ATOM 0 HB3 ALA A 34 11.487 11.912 -22.554 1.00 42.14 H new ATOM 495 N ASP A 35 14.343 10.528 -21.264 1.00 65.10 N ATOM 496 CA ASP A 35 14.747 10.073 -19.932 1.00 21.44 C ATOM 497 C ASP A 35 13.667 10.412 -18.914 1.00 35.34 C ATOM 498 O ASP A 35 13.248 11.568 -18.806 1.00 10.32 O ATOM 499 CB ASP A 35 16.079 10.715 -19.506 1.00 10.33 C ATOM 500 CG ASP A 35 17.281 10.116 -20.220 1.00 71.31 C ATOM 501 OD1 ASP A 35 17.832 9.110 -19.723 1.00 62.15 O ATOM 502 OD2 ASP A 35 17.676 10.638 -21.288 1.00 74.13 O ATOM 0 H ASP A 35 14.889 11.313 -21.620 1.00 65.10 H new ATOM 0 HA ASP A 35 14.883 8.992 -19.973 1.00 21.44 H new ATOM 0 HB2 ASP A 35 16.041 11.786 -19.706 1.00 10.33 H new ATOM 0 HB3 ASP A 35 16.206 10.596 -18.430 1.00 10.33 H new ATOM 507 N VAL A 36 13.223 9.406 -18.173 1.00 51.02 N ATOM 508 CA VAL A 36 12.144 9.571 -17.209 1.00 14.20 C ATOM 509 C VAL A 36 12.729 9.770 -15.805 1.00 74.22 C ATOM 510 O VAL A 36 13.327 8.849 -15.245 1.00 4.35 O ATOM 511 CB VAL A 36 11.200 8.337 -17.218 1.00 52.15 C ATOM 512 CG1 VAL A 36 9.827 8.692 -16.655 1.00 54.14 C ATOM 513 CG2 VAL A 36 11.076 7.759 -18.627 1.00 3.12 C ATOM 0 H VAL A 36 13.598 8.459 -18.222 1.00 51.02 H new ATOM 0 HA VAL A 36 11.563 10.450 -17.489 1.00 14.20 H new ATOM 0 HB VAL A 36 11.639 7.575 -16.575 1.00 52.15 H new ATOM 0 HG11 VAL A 36 9.187 7.810 -16.673 1.00 54.14 H new ATOM 0 HG12 VAL A 36 9.934 9.041 -15.628 1.00 54.14 H new ATOM 0 HG13 VAL A 36 9.378 9.479 -17.261 1.00 54.14 H new ATOM 0 HG21 VAL A 36 10.410 6.896 -18.609 1.00 3.12 H new ATOM 0 HG22 VAL A 36 10.670 8.517 -19.297 1.00 3.12 H new ATOM 0 HG23 VAL A 36 12.060 7.451 -18.982 1.00 3.12 H new ATOM 523 N PRO A 37 12.555 10.969 -15.215 1.00 42.20 N ATOM 524 CA PRO A 37 13.200 11.338 -13.943 1.00 21.34 C ATOM 525 C PRO A 37 12.806 10.429 -12.778 1.00 1.14 C ATOM 526 O PRO A 37 11.704 10.531 -12.252 1.00 71.23 O ATOM 527 CB PRO A 37 12.715 12.769 -13.685 1.00 33.33 C ATOM 528 CG PRO A 37 11.494 12.930 -14.528 1.00 74.14 C ATOM 529 CD PRO A 37 11.708 12.058 -15.733 1.00 3.15 C ATOM 0 HA PRO A 37 14.284 11.243 -14.014 1.00 21.34 H new ATOM 0 HB2 PRO A 37 12.488 12.923 -12.630 1.00 33.33 H new ATOM 0 HB3 PRO A 37 13.479 13.498 -13.956 1.00 33.33 H new ATOM 0 HG2 PRO A 37 10.600 12.629 -13.982 1.00 74.14 H new ATOM 0 HG3 PRO A 37 11.355 13.971 -14.819 1.00 74.14 H new ATOM 0 HD2 PRO A 37 10.765 11.681 -16.130 1.00 3.15 H new ATOM 0 HD3 PRO A 37 12.199 12.601 -16.541 1.00 3.15 H new ATOM 537 N ALA A 38 13.745 9.578 -12.363 1.00 5.25 N ATOM 538 CA ALA A 38 13.509 8.545 -11.345 1.00 34.34 C ATOM 539 C ALA A 38 12.750 9.081 -10.124 1.00 32.33 C ATOM 540 O ALA A 38 12.855 10.261 -9.778 1.00 13.31 O ATOM 541 CB ALA A 38 14.838 7.925 -10.916 1.00 11.05 C ATOM 0 H ALA A 38 14.699 9.583 -12.724 1.00 5.25 H new ATOM 0 HA ALA A 38 12.876 7.782 -11.798 1.00 34.34 H new ATOM 0 HB1 ALA A 38 14.656 7.160 -10.161 1.00 11.05 H new ATOM 0 HB2 ALA A 38 15.325 7.473 -11.780 1.00 11.05 H new ATOM 0 HB3 ALA A 38 15.483 8.699 -10.500 1.00 11.05 H new ATOM 547 N GLY A 39 12.004 8.192 -9.466 1.00 34.21 N ATOM 548 CA GLY A 39 11.179 8.574 -8.326 1.00 13.01 C ATOM 549 C GLY A 39 9.696 8.421 -8.618 1.00 60.32 C ATOM 550 O GLY A 39 8.848 8.801 -7.805 1.00 53.32 O ATOM 0 H GLY A 39 11.956 7.202 -9.706 1.00 34.21 H new ATOM 0 HA2 GLY A 39 11.444 7.960 -7.465 1.00 13.01 H new ATOM 0 HA3 GLY A 39 11.390 9.609 -8.057 1.00 13.01 H new ATOM 554 N TRP A 40 9.388 7.863 -9.782 1.00 51.51 N ATOM 555 CA TRP A 40 8.006 7.631 -10.207 1.00 73.43 C ATOM 556 C TRP A 40 7.662 6.149 -10.148 1.00 13.52 C ATOM 557 O TRP A 40 8.512 5.310 -9.840 1.00 74.51 O ATOM 558 CB TRP A 40 7.799 8.144 -11.640 1.00 45.14 C ATOM 559 CG TRP A 40 8.937 7.790 -12.557 1.00 44.13 C ATOM 560 CD1 TRP A 40 9.924 8.629 -12.960 1.00 34.43 C ATOM 561 CD2 TRP A 40 9.222 6.519 -13.167 1.00 12.14 C ATOM 562 NE1 TRP A 40 10.816 7.971 -13.762 1.00 74.20 N ATOM 563 CE2 TRP A 40 10.404 6.674 -13.915 1.00 71.13 C ATOM 564 CE3 TRP A 40 8.596 5.267 -13.152 1.00 32.41 C ATOM 565 CZ2 TRP A 40 10.973 5.631 -14.639 1.00 14.53 C ATOM 566 CZ3 TRP A 40 9.163 4.231 -13.872 1.00 71.15 C ATOM 567 CH2 TRP A 40 10.341 4.420 -14.608 1.00 62.31 C ATOM 0 H TRP A 40 10.086 7.557 -10.460 1.00 51.51 H new ATOM 0 HA TRP A 40 7.349 8.173 -9.527 1.00 73.43 H new ATOM 0 HB2 TRP A 40 6.874 7.728 -12.040 1.00 45.14 H new ATOM 0 HB3 TRP A 40 7.679 9.227 -11.619 1.00 45.14 H new ATOM 0 HD1 TRP A 40 9.996 9.671 -12.686 1.00 34.43 H new ATOM 0 HE1 TRP A 40 11.652 8.380 -14.178 1.00 74.20 H new ATOM 0 HE3 TRP A 40 7.687 5.113 -12.589 1.00 32.41 H new ATOM 0 HZ2 TRP A 40 11.882 5.773 -15.205 1.00 14.53 H new ATOM 0 HZ3 TRP A 40 8.690 3.260 -13.867 1.00 71.15 H new ATOM 0 HH2 TRP A 40 10.757 3.592 -15.162 1.00 62.31 H new ATOM 578 N ARG A 41 6.405 5.844 -10.428 1.00 24.31 N ATOM 579 CA ARG A 41 5.953 4.493 -10.618 1.00 20.05 C ATOM 580 C ARG A 41 4.928 4.486 -11.751 1.00 55.23 C ATOM 581 O ARG A 41 4.162 5.436 -11.895 1.00 13.03 O ATOM 582 CB ARG A 41 5.331 3.998 -9.317 1.00 53.34 C ATOM 583 CG ARG A 41 5.274 2.494 -9.193 1.00 52.42 C ATOM 584 CD ARG A 41 6.670 1.869 -9.203 1.00 12.34 C ATOM 585 NE ARG A 41 7.562 2.510 -8.232 1.00 63.22 N ATOM 586 CZ ARG A 41 8.868 2.251 -8.113 1.00 44.45 C ATOM 587 NH1 ARG A 41 9.450 1.314 -8.861 1.00 42.12 N ATOM 588 NH2 ARG A 41 9.592 2.929 -7.231 1.00 31.14 N ATOM 0 H ARG A 41 5.669 6.542 -10.529 1.00 24.31 H new ATOM 0 HA ARG A 41 6.779 3.833 -10.882 1.00 20.05 H new ATOM 0 HB2 ARG A 41 5.901 4.399 -8.479 1.00 53.34 H new ATOM 0 HB3 ARG A 41 4.320 4.397 -9.235 1.00 53.34 H new ATOM 0 HG2 ARG A 41 4.762 2.225 -8.269 1.00 52.42 H new ATOM 0 HG3 ARG A 41 4.686 2.084 -10.014 1.00 52.42 H new ATOM 0 HD2 ARG A 41 6.593 0.805 -8.979 1.00 12.34 H new ATOM 0 HD3 ARG A 41 7.099 1.954 -10.201 1.00 12.34 H new ATOM 0 HE ARG A 41 7.157 3.203 -7.602 1.00 63.22 H new ATOM 0 HH11 ARG A 41 8.898 0.784 -9.535 1.00 42.12 H new ATOM 0 HH12 ARG A 41 10.448 1.127 -8.759 1.00 42.12 H new ATOM 0 HH21 ARG A 41 9.151 3.642 -6.650 1.00 31.14 H new ATOM 0 HH22 ARG A 41 10.589 2.737 -7.134 1.00 31.14 H new ATOM 602 N VAL A 42 4.932 3.451 -12.574 1.00 41.41 N ATOM 603 CA VAL A 42 3.985 3.365 -13.686 1.00 54.33 C ATOM 604 C VAL A 42 2.714 2.638 -13.237 1.00 41.04 C ATOM 605 O VAL A 42 2.793 1.574 -12.615 1.00 60.22 O ATOM 606 CB VAL A 42 4.620 2.654 -14.914 1.00 3.04 C ATOM 607 CG1 VAL A 42 4.996 1.207 -14.589 1.00 41.04 C ATOM 608 CG2 VAL A 42 3.693 2.728 -16.127 1.00 13.44 C ATOM 0 H VAL A 42 5.573 2.661 -12.499 1.00 41.41 H new ATOM 0 HA VAL A 42 3.723 4.378 -13.991 1.00 54.33 H new ATOM 0 HB VAL A 42 5.541 3.181 -15.164 1.00 3.04 H new ATOM 0 HG11 VAL A 42 5.437 0.739 -15.469 1.00 41.04 H new ATOM 0 HG12 VAL A 42 5.716 1.193 -13.771 1.00 41.04 H new ATOM 0 HG13 VAL A 42 4.103 0.656 -14.295 1.00 41.04 H new ATOM 0 HG21 VAL A 42 4.160 2.224 -16.973 1.00 13.44 H new ATOM 0 HG22 VAL A 42 2.746 2.242 -15.892 1.00 13.44 H new ATOM 0 HG23 VAL A 42 3.511 3.772 -16.383 1.00 13.44 H new ATOM 618 N VAL A 43 1.544 3.214 -13.528 1.00 12.04 N ATOM 619 CA VAL A 43 0.277 2.600 -13.109 1.00 4.12 C ATOM 620 C VAL A 43 -0.348 1.840 -14.265 1.00 0.32 C ATOM 621 O VAL A 43 -1.173 0.947 -14.072 1.00 14.03 O ATOM 622 CB VAL A 43 -0.736 3.640 -12.564 1.00 51.33 C ATOM 623 CG1 VAL A 43 -0.309 4.143 -11.189 1.00 51.05 C ATOM 624 CG2 VAL A 43 -0.896 4.805 -13.535 1.00 73.33 C ATOM 0 H VAL A 43 1.445 4.089 -14.043 1.00 12.04 H new ATOM 0 HA VAL A 43 0.514 1.913 -12.297 1.00 4.12 H new ATOM 0 HB VAL A 43 -1.703 3.146 -12.463 1.00 51.33 H new ATOM 0 HG11 VAL A 43 -1.034 4.871 -10.827 1.00 51.05 H new ATOM 0 HG12 VAL A 43 -0.259 3.305 -10.494 1.00 51.05 H new ATOM 0 HG13 VAL A 43 0.672 4.613 -11.262 1.00 51.05 H new ATOM 0 HG21 VAL A 43 -1.612 5.521 -13.130 1.00 73.33 H new ATOM 0 HG22 VAL A 43 0.067 5.295 -13.677 1.00 73.33 H new ATOM 0 HG23 VAL A 43 -1.258 4.433 -14.493 1.00 73.33 H new ATOM 634 N HIS A 44 0.043 2.221 -15.471 1.00 64.55 N ATOM 635 CA HIS A 44 -0.348 1.522 -16.685 1.00 44.42 C ATOM 636 C HIS A 44 0.792 1.638 -17.690 1.00 73.35 C ATOM 637 O HIS A 44 1.167 2.750 -18.068 1.00 2.12 O ATOM 638 CB HIS A 44 -1.652 2.095 -17.265 1.00 33.41 C ATOM 639 CG HIS A 44 -2.869 1.881 -16.395 1.00 64.22 C ATOM 640 ND1 HIS A 44 -3.670 0.759 -16.474 1.00 63.31 N ATOM 641 CD2 HIS A 44 -3.427 2.662 -15.432 1.00 24.33 C ATOM 642 CE1 HIS A 44 -4.662 0.865 -15.606 1.00 61.35 C ATOM 643 NE2 HIS A 44 -4.537 2.008 -14.965 1.00 12.24 N ATOM 0 H HIS A 44 0.644 3.028 -15.636 1.00 64.55 H new ATOM 0 HA HIS A 44 -0.539 0.473 -16.457 1.00 44.42 H new ATOM 0 HB2 HIS A 44 -1.523 3.164 -17.431 1.00 33.41 H new ATOM 0 HB3 HIS A 44 -1.832 1.641 -18.239 1.00 33.41 H new ATOM 0 HD2 HIS A 44 -3.062 3.622 -15.097 1.00 24.33 H new ATOM 0 HE1 HIS A 44 -5.443 0.136 -15.449 1.00 61.35 H new ATOM 0 HE2 HIS A 44 -5.165 2.351 -14.238 1.00 12.24 H new ATOM 652 N GLY A 45 1.349 0.494 -18.085 1.00 42.11 N ATOM 653 CA GLY A 45 2.545 0.468 -18.917 1.00 12.53 C ATOM 654 C GLY A 45 2.380 1.201 -20.237 1.00 61.03 C ATOM 655 O GLY A 45 1.264 1.509 -20.646 1.00 13.13 O ATOM 0 H GLY A 45 0.988 -0.428 -17.840 1.00 42.11 H new ATOM 0 HA2 GLY A 45 3.372 0.913 -18.364 1.00 12.53 H new ATOM 0 HA3 GLY A 45 2.816 -0.569 -19.117 1.00 12.53 H new ATOM 659 N GLU A 46 3.500 1.474 -20.901 1.00 70.20 N ATOM 660 CA GLU A 46 3.489 2.185 -22.177 1.00 12.32 C ATOM 661 C GLU A 46 3.265 1.212 -23.332 1.00 41.42 C ATOM 662 O GLU A 46 3.619 0.034 -23.251 1.00 12.04 O ATOM 663 CB GLU A 46 4.785 3.009 -22.365 1.00 10.22 C ATOM 664 CG GLU A 46 6.079 2.321 -21.916 1.00 43.31 C ATOM 665 CD GLU A 46 6.526 1.187 -22.823 1.00 74.34 C ATOM 666 OE1 GLU A 46 6.980 1.471 -23.951 1.00 5.12 O ATOM 667 OE2 GLU A 46 6.461 0.013 -22.402 1.00 62.12 O ATOM 0 H GLU A 46 4.430 1.212 -20.575 1.00 70.20 H new ATOM 0 HA GLU A 46 2.657 2.889 -22.172 1.00 12.32 H new ATOM 0 HB2 GLU A 46 4.880 3.268 -23.420 1.00 10.22 H new ATOM 0 HB3 GLU A 46 4.682 3.944 -21.815 1.00 10.22 H new ATOM 0 HG2 GLU A 46 6.874 3.065 -21.864 1.00 43.31 H new ATOM 0 HG3 GLU A 46 5.940 1.932 -20.907 1.00 43.31 H new ATOM 674 N ALA A 47 2.665 1.711 -24.402 1.00 23.10 N ATOM 675 CA ALA A 47 2.295 0.880 -25.540 1.00 63.51 C ATOM 676 C ALA A 47 2.020 1.746 -26.766 1.00 73.41 C ATOM 677 O ALA A 47 2.182 2.970 -26.718 1.00 62.32 O ATOM 678 CB ALA A 47 1.085 0.019 -25.189 1.00 61.02 C ATOM 0 H ALA A 47 2.422 2.696 -24.507 1.00 23.10 H new ATOM 0 HA ALA A 47 3.126 0.217 -25.780 1.00 63.51 H new ATOM 0 HB1 ALA A 47 0.817 -0.598 -26.046 1.00 61.02 H new ATOM 0 HB2 ALA A 47 1.328 -0.622 -24.342 1.00 61.02 H new ATOM 0 HB3 ALA A 47 0.245 0.662 -24.928 1.00 61.02 H new ATOM 684 N ASP A 48 1.630 1.099 -27.864 1.00 43.44 N ATOM 685 CA ASP A 48 1.370 1.786 -29.131 1.00 51.31 C ATOM 686 C ASP A 48 0.364 2.925 -28.969 1.00 41.22 C ATOM 687 O ASP A 48 -0.409 2.969 -27.996 1.00 41.42 O ATOM 688 CB ASP A 48 0.855 0.797 -30.185 1.00 34.15 C ATOM 689 CG ASP A 48 1.930 -0.165 -30.662 1.00 34.52 C ATOM 690 OD1 ASP A 48 2.101 -1.233 -30.041 1.00 44.10 O ATOM 691 OD2 ASP A 48 2.614 0.147 -31.661 1.00 61.52 O ATOM 0 H ASP A 48 1.486 0.090 -27.902 1.00 43.44 H new ATOM 0 HA ASP A 48 2.317 2.213 -29.461 1.00 51.31 H new ATOM 0 HB2 ASP A 48 0.024 0.229 -29.768 1.00 34.15 H new ATOM 0 HB3 ASP A 48 0.465 1.352 -31.038 1.00 34.15 H new ATOM 696 N ARG A 49 0.358 3.831 -29.947 1.00 53.53 N ATOM 697 CA ARG A 49 -0.536 4.983 -29.916 1.00 35.31 C ATOM 698 C ARG A 49 -1.990 4.528 -29.808 1.00 63.41 C ATOM 699 O ARG A 49 -2.825 5.222 -29.246 1.00 64.05 O ATOM 700 CB ARG A 49 -0.352 5.872 -31.154 1.00 64.50 C ATOM 701 CG ARG A 49 -1.176 7.160 -31.096 1.00 25.32 C ATOM 702 CD ARG A 49 -1.072 7.987 -32.374 1.00 61.13 C ATOM 703 NE ARG A 49 -1.869 9.217 -32.286 1.00 44.12 N ATOM 704 CZ ARG A 49 -2.589 9.727 -33.290 1.00 64.24 C ATOM 705 NH1 ARG A 49 -2.594 9.140 -34.482 1.00 24.55 N ATOM 706 NH2 ARG A 49 -3.297 10.834 -33.100 1.00 74.33 N ATOM 0 H ARG A 49 0.962 3.788 -30.768 1.00 53.53 H new ATOM 0 HA ARG A 49 -0.281 5.574 -29.036 1.00 35.31 H new ATOM 0 HB2 ARG A 49 0.703 6.127 -31.257 1.00 64.50 H new ATOM 0 HB3 ARG A 49 -0.632 5.308 -32.044 1.00 64.50 H new ATOM 0 HG2 ARG A 49 -2.221 6.909 -30.915 1.00 25.32 H new ATOM 0 HG3 ARG A 49 -0.842 7.762 -30.251 1.00 25.32 H new ATOM 0 HD2 ARG A 49 -0.028 8.241 -32.560 1.00 61.13 H new ATOM 0 HD3 ARG A 49 -1.411 7.392 -33.222 1.00 61.13 H new ATOM 0 HE ARG A 49 -1.874 9.717 -31.397 1.00 44.12 H new ATOM 0 HH11 ARG A 49 -2.046 8.294 -34.636 1.00 24.55 H new ATOM 0 HH12 ARG A 49 -3.146 9.536 -35.243 1.00 24.55 H new ATOM 0 HH21 ARG A 49 -3.291 11.293 -32.189 1.00 74.33 H new ATOM 0 HH22 ARG A 49 -3.847 11.225 -33.865 1.00 74.33 H new ATOM 720 N ALA A 50 -2.289 3.354 -30.350 1.00 72.03 N ATOM 721 CA ALA A 50 -3.617 2.775 -30.208 1.00 51.03 C ATOM 722 C ALA A 50 -3.921 2.510 -28.734 1.00 12.03 C ATOM 723 O ALA A 50 -4.972 2.887 -28.230 1.00 12.24 O ATOM 724 CB ALA A 50 -3.730 1.490 -31.023 1.00 12.12 C ATOM 0 H ALA A 50 -1.634 2.788 -30.889 1.00 72.03 H new ATOM 0 HA ALA A 50 -4.351 3.484 -30.590 1.00 51.03 H new ATOM 0 HB1 ALA A 50 -4.729 1.071 -30.905 1.00 12.12 H new ATOM 0 HB2 ALA A 50 -3.551 1.710 -32.075 1.00 12.12 H new ATOM 0 HB3 ALA A 50 -2.991 0.770 -30.672 1.00 12.12 H new ATOM 730 N ALA A 51 -2.968 1.896 -28.040 1.00 52.32 N ATOM 731 CA ALA A 51 -3.138 1.521 -26.637 1.00 4.44 C ATOM 732 C ALA A 51 -3.230 2.753 -25.733 1.00 42.22 C ATOM 733 O ALA A 51 -3.851 2.698 -24.651 1.00 11.11 O ATOM 734 CB ALA A 51 -1.998 0.624 -26.200 1.00 13.05 C ATOM 0 H ALA A 51 -2.060 1.645 -28.430 1.00 52.32 H new ATOM 0 HA ALA A 51 -4.077 0.976 -26.543 1.00 4.44 H new ATOM 0 HB1 ALA A 51 -2.132 0.349 -25.154 1.00 13.05 H new ATOM 0 HB2 ALA A 51 -1.988 -0.277 -26.814 1.00 13.05 H new ATOM 0 HB3 ALA A 51 -1.053 1.154 -26.318 1.00 13.05 H new ATOM 740 N CYS A 52 -2.534 3.828 -26.140 1.00 32.44 N ATOM 741 CA CYS A 52 -2.628 5.122 -25.453 1.00 51.42 C ATOM 742 C CYS A 52 -3.968 5.815 -25.751 1.00 23.32 C ATOM 743 O CYS A 52 -4.667 6.250 -24.836 1.00 3.22 O ATOM 744 CB CYS A 52 -1.450 6.038 -25.830 1.00 61.32 C ATOM 745 SG CYS A 52 -1.519 6.717 -27.501 1.00 33.32 S ATOM 0 H CYS A 52 -1.902 3.824 -26.940 1.00 32.44 H new ATOM 0 HA CYS A 52 -2.578 4.928 -24.382 1.00 51.42 H new ATOM 0 HB2 CYS A 52 -1.409 6.864 -25.120 1.00 61.32 H new ATOM 0 HB3 CYS A 52 -0.522 5.476 -25.720 1.00 61.32 H new ATOM 0 HG CYS A 52 -2.412 6.075 -28.194 1.00 33.32 H new ATOM 751 N LEU A 53 -4.323 5.920 -27.036 1.00 43.35 N ATOM 752 CA LEU A 53 -5.587 6.550 -27.444 1.00 74.32 C ATOM 753 C LEU A 53 -6.768 5.819 -26.821 1.00 2.01 C ATOM 754 O LEU A 53 -7.785 6.422 -26.471 1.00 41.12 O ATOM 755 CB LEU A 53 -5.740 6.563 -28.976 1.00 44.01 C ATOM 756 CG LEU A 53 -4.756 7.465 -29.736 1.00 62.22 C ATOM 757 CD1 LEU A 53 -5.006 7.388 -31.239 1.00 70.12 C ATOM 758 CD2 LEU A 53 -4.855 8.910 -29.249 1.00 15.11 C ATOM 0 H LEU A 53 -3.755 5.578 -27.811 1.00 43.35 H new ATOM 0 HA LEU A 53 -5.569 7.581 -27.091 1.00 74.32 H new ATOM 0 HB2 LEU A 53 -5.627 5.543 -29.343 1.00 44.01 H new ATOM 0 HB3 LEU A 53 -6.755 6.878 -29.219 1.00 44.01 H new ATOM 0 HG LEU A 53 -3.746 7.107 -29.536 1.00 62.22 H new ATOM 0 HD11 LEU A 53 -4.299 8.034 -31.759 1.00 70.12 H new ATOM 0 HD12 LEU A 53 -4.875 6.360 -31.577 1.00 70.12 H new ATOM 0 HD13 LEU A 53 -6.023 7.715 -31.456 1.00 70.12 H new ATOM 0 HD21 LEU A 53 -4.149 9.529 -29.802 1.00 15.11 H new ATOM 0 HD22 LEU A 53 -5.867 9.280 -29.412 1.00 15.11 H new ATOM 0 HD23 LEU A 53 -4.620 8.952 -28.186 1.00 15.11 H new ATOM 770 N GLU A 54 -6.627 4.512 -26.686 1.00 54.41 N ATOM 771 CA GLU A 54 -7.642 3.710 -26.037 1.00 14.33 C ATOM 772 C GLU A 54 -7.564 3.874 -24.520 1.00 52.22 C ATOM 773 O GLU A 54 -8.592 3.867 -23.855 1.00 22.30 O ATOM 774 CB GLU A 54 -7.518 2.244 -26.449 1.00 0.25 C ATOM 775 CG GLU A 54 -7.784 1.994 -27.930 1.00 41.53 C ATOM 776 CD GLU A 54 -9.190 2.385 -28.353 1.00 73.12 C ATOM 777 OE1 GLU A 54 -10.114 1.555 -28.201 1.00 65.32 O ATOM 778 OE2 GLU A 54 -9.378 3.515 -28.850 1.00 55.44 O ATOM 0 H GLU A 54 -5.819 3.986 -27.018 1.00 54.41 H new ATOM 0 HA GLU A 54 -8.622 4.060 -26.360 1.00 14.33 H new ATOM 0 HB2 GLU A 54 -6.516 1.892 -26.205 1.00 0.25 H new ATOM 0 HB3 GLU A 54 -8.217 1.651 -25.859 1.00 0.25 H new ATOM 0 HG2 GLU A 54 -7.062 2.555 -28.523 1.00 41.53 H new ATOM 0 HG3 GLU A 54 -7.624 0.938 -28.149 1.00 41.53 H new ATOM 785 N TYR A 55 -6.349 4.029 -23.967 1.00 63.34 N ATOM 786 CA TYR A 55 -6.201 4.383 -22.543 1.00 53.30 C ATOM 787 C TYR A 55 -7.141 5.532 -22.145 1.00 12.43 C ATOM 788 O TYR A 55 -7.886 5.421 -21.170 1.00 25.40 O ATOM 789 CB TYR A 55 -4.735 4.769 -22.219 1.00 54.33 C ATOM 790 CG TYR A 55 -4.575 6.039 -21.391 1.00 33.53 C ATOM 791 CD1 TYR A 55 -4.820 6.041 -20.019 1.00 42.04 C ATOM 792 CD2 TYR A 55 -4.195 7.239 -21.989 1.00 54.33 C ATOM 793 CE1 TYR A 55 -4.696 7.199 -19.277 1.00 5.14 C ATOM 794 CE2 TYR A 55 -4.065 8.396 -21.249 1.00 14.43 C ATOM 795 CZ TYR A 55 -4.318 8.372 -19.897 1.00 71.24 C ATOM 796 OH TYR A 55 -4.202 9.528 -19.163 1.00 1.32 O ATOM 0 H TYR A 55 -5.470 3.918 -24.472 1.00 63.34 H new ATOM 0 HA TYR A 55 -6.473 3.501 -21.963 1.00 53.30 H new ATOM 0 HB2 TYR A 55 -4.266 3.943 -21.685 1.00 54.33 H new ATOM 0 HB3 TYR A 55 -4.191 4.892 -23.156 1.00 54.33 H new ATOM 0 HD1 TYR A 55 -5.111 5.124 -19.529 1.00 42.04 H new ATOM 0 HD2 TYR A 55 -3.999 7.264 -23.051 1.00 54.33 H new ATOM 0 HE1 TYR A 55 -4.894 7.186 -18.215 1.00 5.14 H new ATOM 0 HE2 TYR A 55 -3.766 9.316 -21.729 1.00 14.43 H new ATOM 0 HH TYR A 55 -3.926 10.262 -19.751 1.00 1.32 H new ATOM 806 N ILE A 56 -7.088 6.634 -22.891 1.00 72.14 N ATOM 807 CA ILE A 56 -7.826 7.845 -22.518 1.00 54.34 C ATOM 808 C ILE A 56 -9.334 7.668 -22.711 1.00 35.30 C ATOM 809 O ILE A 56 -10.133 8.162 -21.911 1.00 14.25 O ATOM 810 CB ILE A 56 -7.323 9.089 -23.306 1.00 50.34 C ATOM 811 CG1 ILE A 56 -8.184 10.322 -22.990 1.00 13.53 C ATOM 812 CG2 ILE A 56 -7.305 8.818 -24.807 1.00 54.41 C ATOM 813 CD1 ILE A 56 -7.699 11.599 -23.647 1.00 32.34 C ATOM 0 H ILE A 56 -6.547 6.716 -23.752 1.00 72.14 H new ATOM 0 HA ILE A 56 -7.636 8.015 -21.458 1.00 54.34 H new ATOM 0 HB ILE A 56 -6.301 9.294 -22.987 1.00 50.34 H new ATOM 0 HG12 ILE A 56 -9.208 10.128 -23.309 1.00 13.53 H new ATOM 0 HG13 ILE A 56 -8.208 10.468 -21.910 1.00 13.53 H new ATOM 0 HG21 ILE A 56 -6.949 9.704 -25.333 1.00 54.41 H new ATOM 0 HG22 ILE A 56 -6.640 7.980 -25.018 1.00 54.41 H new ATOM 0 HG23 ILE A 56 -8.312 8.576 -25.145 1.00 54.41 H new ATOM 0 HD11 ILE A 56 -8.360 12.422 -23.375 1.00 32.34 H new ATOM 0 HD12 ILE A 56 -6.686 11.820 -23.310 1.00 32.34 H new ATOM 0 HD13 ILE A 56 -7.702 11.475 -24.730 1.00 32.34 H new ATOM 825 N GLU A 57 -9.720 6.949 -23.756 1.00 31.32 N ATOM 826 CA GLU A 57 -11.131 6.715 -24.050 1.00 13.01 C ATOM 827 C GLU A 57 -11.727 5.715 -23.056 1.00 51.21 C ATOM 828 O GLU A 57 -12.773 5.962 -22.453 1.00 71.31 O ATOM 829 CB GLU A 57 -11.279 6.217 -25.488 1.00 52.35 C ATOM 830 CG GLU A 57 -12.722 6.041 -25.946 1.00 14.33 C ATOM 831 CD GLU A 57 -12.817 5.658 -27.413 1.00 72.01 C ATOM 832 OE1 GLU A 57 -12.542 6.526 -28.271 1.00 43.21 O ATOM 833 OE2 GLU A 57 -13.159 4.496 -27.717 1.00 53.13 O ATOM 0 H GLU A 57 -9.075 6.516 -24.417 1.00 31.32 H new ATOM 0 HA GLU A 57 -11.680 7.651 -23.947 1.00 13.01 H new ATOM 0 HB2 GLU A 57 -10.781 6.920 -26.156 1.00 52.35 H new ATOM 0 HB3 GLU A 57 -10.761 5.263 -25.585 1.00 52.35 H new ATOM 0 HG2 GLU A 57 -13.202 5.273 -25.340 1.00 14.33 H new ATOM 0 HG3 GLU A 57 -13.270 6.968 -25.778 1.00 14.33 H new ATOM 840 N GLU A 58 -11.041 4.586 -22.895 1.00 12.22 N ATOM 841 CA GLU A 58 -11.405 3.571 -21.907 1.00 60.15 C ATOM 842 C GLU A 58 -11.324 4.186 -20.505 1.00 33.10 C ATOM 843 O GLU A 58 -12.027 3.777 -19.578 1.00 31.32 O ATOM 844 CB GLU A 58 -10.458 2.363 -22.058 1.00 74.11 C ATOM 845 CG GLU A 58 -10.923 1.078 -21.378 1.00 63.14 C ATOM 846 CD GLU A 58 -10.180 -0.152 -21.896 1.00 0.13 C ATOM 847 OE1 GLU A 58 -10.436 -0.563 -23.052 1.00 74.42 O ATOM 848 OE2 GLU A 58 -9.343 -0.720 -21.158 1.00 52.44 O ATOM 0 H GLU A 58 -10.216 4.348 -23.446 1.00 12.22 H new ATOM 0 HA GLU A 58 -12.426 3.223 -22.064 1.00 60.15 H new ATOM 0 HB2 GLU A 58 -10.319 2.162 -23.120 1.00 74.11 H new ATOM 0 HB3 GLU A 58 -9.482 2.635 -21.655 1.00 74.11 H new ATOM 0 HG2 GLU A 58 -10.773 1.164 -20.302 1.00 63.14 H new ATOM 0 HG3 GLU A 58 -11.993 0.949 -21.542 1.00 63.14 H new ATOM 855 N HIS A 59 -10.451 5.192 -20.393 1.00 11.51 N ATOM 856 CA HIS A 59 -10.328 6.041 -19.208 1.00 45.14 C ATOM 857 C HIS A 59 -9.863 5.259 -17.986 1.00 52.43 C ATOM 858 O HIS A 59 -10.671 4.878 -17.138 1.00 13.30 O ATOM 859 CB HIS A 59 -11.643 6.770 -18.903 1.00 40.10 C ATOM 860 CG HIS A 59 -11.527 7.781 -17.794 1.00 63.15 C ATOM 861 ND1 HIS A 59 -11.814 7.497 -16.473 1.00 32.20 N ATOM 862 CD2 HIS A 59 -11.147 9.081 -17.819 1.00 71.52 C ATOM 863 CE1 HIS A 59 -11.618 8.578 -15.740 1.00 40.20 C ATOM 864 NE2 HIS A 59 -11.212 9.551 -16.531 1.00 25.42 N ATOM 0 H HIS A 59 -9.800 5.442 -21.137 1.00 11.51 H new ATOM 0 HA HIS A 59 -9.564 6.784 -19.437 1.00 45.14 H new ATOM 0 HB2 HIS A 59 -11.989 7.272 -19.807 1.00 40.10 H new ATOM 0 HB3 HIS A 59 -12.403 6.035 -18.636 1.00 40.10 H new ATOM 0 HD2 HIS A 59 -10.848 9.644 -18.691 1.00 71.52 H new ATOM 0 HE1 HIS A 59 -11.765 8.652 -14.673 1.00 40.20 H new ATOM 0 HE2 HIS A 59 -10.983 10.500 -16.234 1.00 25.42 H new