USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 375 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 53 HIS : no HE2:sc= 0.676 K(o=1.3,f=-4.1!) USER MOD Set 1.2: A 56 GLN : amide:sc= 0.605 K(o=1.3,f=-1.2) USER MOD Set 1.3: A 57 MET CE :methyl -174:sc= 0 (180deg=-0.0457) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 MET CE :methyl 175:sc= 0 (180deg=-0.0464) USER MOD Single : A 20 GLN : amide:sc= 0.987 K(o=0.99,f=-0.24) USER MOD Single : A 23 GLN : amide:sc= 0 K(o=0,f=-1.7!) USER MOD Single : A 24 GLN : amide:sc= 0.771 K(o=0.77,f=0) USER MOD Single : A 25 ASN : amide:sc= -0.014 X(o=-0.014,f=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=-0.0055) USER MOD Single : A 40 ASN : amide:sc=-0.00689 X(o=-0.0069,f=-0.0069) USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 GLN : amide:sc= -0.0464 X(o=-0.046,f=-0.068) USER MOD Single : A 46 GLN : amide:sc= 0.56 K(o=0.56,f=0) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 50 HIS : no HD1:sc= -0.124 X(o=-0.12,f=-0.12) USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=-0.0083) USER MOD ----------------------------------------------------------------- ATOM 228 N PHE A 15 4.999 -2.801 -7.562 1.00 10.00 N ATOM 229 CA PHE A 15 5.520 -2.434 -6.224 1.00 10.00 C ATOM 230 C PHE A 15 6.646 -1.383 -6.287 1.00 10.00 C ATOM 231 O PHE A 15 6.903 -0.658 -5.324 1.00 10.00 O ATOM 232 CB PHE A 15 5.972 -3.688 -5.455 1.00 10.00 C ATOM 233 CG PHE A 15 7.367 -4.196 -5.786 1.00 10.00 C ATOM 234 CD1 PHE A 15 7.597 -4.956 -6.949 1.00 10.00 C ATOM 235 CD2 PHE A 15 8.445 -3.906 -4.926 1.00 10.00 C ATOM 236 CE1 PHE A 15 8.889 -5.419 -7.252 1.00 10.00 C ATOM 237 CE2 PHE A 15 9.738 -4.371 -5.228 1.00 10.00 C ATOM 238 CZ PHE A 15 9.962 -5.126 -6.393 1.00 10.00 C ATOM 0 HA PHE A 15 4.697 -1.968 -5.681 1.00 10.00 H new ATOM 0 HB2 PHE A 15 5.927 -3.473 -4.387 1.00 10.00 H new ATOM 0 HB3 PHE A 15 5.258 -4.488 -5.649 1.00 10.00 H new ATOM 0 HD1 PHE A 15 6.776 -5.184 -7.612 1.00 10.00 H new ATOM 0 HD2 PHE A 15 8.278 -3.324 -4.031 1.00 10.00 H new ATOM 0 HE1 PHE A 15 9.057 -6.001 -8.146 1.00 10.00 H new ATOM 0 HE2 PHE A 15 10.560 -4.148 -4.564 1.00 10.00 H new ATOM 0 HZ PHE A 15 10.955 -5.480 -6.627 1.00 10.00 H new ATOM 248 N GLN A 16 7.291 -1.276 -7.451 1.00 10.00 N ATOM 249 CA GLN A 16 8.286 -0.267 -7.819 1.00 10.00 C ATOM 250 C GLN A 16 7.679 1.099 -8.207 1.00 10.00 C ATOM 251 O GLN A 16 8.419 2.081 -8.303 1.00 10.00 O ATOM 252 CB GLN A 16 9.097 -0.846 -8.990 1.00 10.00 C ATOM 253 CG GLN A 16 10.038 -1.973 -8.532 1.00 10.00 C ATOM 254 CD GLN A 16 10.818 -2.590 -9.693 1.00 10.00 C ATOM 255 OE1 GLN A 16 10.268 -3.003 -10.707 1.00 10.00 O ATOM 256 NE2 GLN A 16 12.128 -2.682 -9.601 1.00 10.00 N ATOM 0 H GLN A 16 7.121 -1.935 -8.211 1.00 10.00 H new ATOM 0 HA GLN A 16 8.909 -0.060 -6.949 1.00 10.00 H new ATOM 0 HB2 GLN A 16 8.416 -1.228 -9.750 1.00 10.00 H new ATOM 0 HB3 GLN A 16 9.681 -0.052 -9.455 1.00 10.00 H new ATOM 0 HG2 GLN A 16 10.739 -1.580 -7.795 1.00 10.00 H new ATOM 0 HG3 GLN A 16 9.456 -2.749 -8.036 1.00 10.00 H new ATOM 0 HE21 GLN A 16 12.606 -2.344 -8.765 1.00 10.00 H new ATOM 0 HE22 GLN A 16 12.665 -3.091 -10.365 1.00 10.00 H new ATOM 265 N GLN A 17 6.358 1.195 -8.417 1.00 10.00 N ATOM 266 CA GLN A 17 5.680 2.405 -8.915 1.00 10.00 C ATOM 267 C GLN A 17 4.586 2.934 -7.984 1.00 10.00 C ATOM 268 O GLN A 17 4.541 4.142 -7.761 1.00 10.00 O ATOM 269 CB GLN A 17 5.112 2.164 -10.326 1.00 10.00 C ATOM 270 CG GLN A 17 6.227 1.966 -11.367 1.00 10.00 C ATOM 271 CD GLN A 17 5.712 2.101 -12.800 1.00 10.00 C ATOM 272 OE1 GLN A 17 5.408 1.130 -13.480 1.00 10.00 O ATOM 273 NE2 GLN A 17 5.594 3.305 -13.323 1.00 10.00 N ATOM 0 H GLN A 17 5.717 0.421 -8.243 1.00 10.00 H new ATOM 0 HA GLN A 17 6.445 3.181 -8.952 1.00 10.00 H new ATOM 0 HB2 GLN A 17 4.468 1.285 -10.313 1.00 10.00 H new ATOM 0 HB3 GLN A 17 4.490 3.011 -10.617 1.00 10.00 H new ATOM 0 HG2 GLN A 17 7.015 2.699 -11.196 1.00 10.00 H new ATOM 0 HG3 GLN A 17 6.674 0.981 -11.235 1.00 10.00 H new ATOM 0 HE21 GLN A 17 5.842 4.127 -12.772 1.00 10.00 H new ATOM 0 HE22 GLN A 17 5.254 3.415 -14.278 1.00 10.00 H new ATOM 282 N MET A 18 3.752 2.085 -7.369 1.00 10.00 N ATOM 283 CA MET A 18 2.665 2.528 -6.483 1.00 10.00 C ATOM 284 C MET A 18 3.148 3.364 -5.289 1.00 10.00 C ATOM 285 O MET A 18 2.467 4.292 -4.862 1.00 10.00 O ATOM 286 CB MET A 18 1.834 1.312 -6.051 1.00 10.00 C ATOM 287 CG MET A 18 2.598 0.310 -5.163 1.00 10.00 C ATOM 288 SD MET A 18 1.644 -1.114 -4.558 1.00 10.00 S ATOM 289 CE MET A 18 1.275 -1.988 -6.104 1.00 10.00 C ATOM 0 H MET A 18 3.811 1.072 -7.471 1.00 10.00 H new ATOM 0 HA MET A 18 2.030 3.209 -7.049 1.00 10.00 H new ATOM 0 HB2 MET A 18 0.953 1.661 -5.512 1.00 10.00 H new ATOM 0 HB3 MET A 18 1.478 0.794 -6.942 1.00 10.00 H new ATOM 0 HG2 MET A 18 3.453 -0.064 -5.726 1.00 10.00 H new ATOM 0 HG3 MET A 18 2.994 0.848 -4.302 1.00 10.00 H new ATOM 0 HE1 MET A 18 0.771 -2.928 -5.879 1.00 10.00 H new ATOM 0 HE2 MET A 18 0.628 -1.369 -6.726 1.00 10.00 H new ATOM 0 HE3 MET A 18 2.204 -2.193 -6.637 1.00 10.00 H new ATOM 299 N ARG A 19 4.363 3.102 -4.793 1.00 10.00 N ATOM 300 CA ARG A 19 4.986 3.841 -3.680 1.00 10.00 C ATOM 301 C ARG A 19 5.429 5.248 -4.077 1.00 10.00 C ATOM 302 O ARG A 19 5.356 6.160 -3.258 1.00 10.00 O ATOM 303 CB ARG A 19 6.178 3.046 -3.123 1.00 10.00 C ATOM 304 CG ARG A 19 5.828 1.562 -2.899 1.00 10.00 C ATOM 305 CD ARG A 19 6.778 0.784 -1.974 1.00 10.00 C ATOM 306 NE ARG A 19 8.148 1.331 -1.923 1.00 10.00 N ATOM 307 CZ ARG A 19 9.104 1.328 -2.827 1.00 10.00 C ATOM 308 NH1 ARG A 19 8.999 0.766 -3.995 1.00 10.00 N ATOM 309 NH2 ARG A 19 10.219 1.925 -2.532 1.00 10.00 N ATOM 0 H ARG A 19 4.955 2.356 -5.159 1.00 10.00 H new ATOM 0 HA ARG A 19 4.225 3.956 -2.908 1.00 10.00 H new ATOM 0 HB2 ARG A 19 7.018 3.120 -3.814 1.00 10.00 H new ATOM 0 HB3 ARG A 19 6.500 3.489 -2.181 1.00 10.00 H new ATOM 0 HG2 ARG A 19 4.821 1.504 -2.486 1.00 10.00 H new ATOM 0 HG3 ARG A 19 5.805 1.063 -3.868 1.00 10.00 H new ATOM 0 HD2 ARG A 19 6.363 0.777 -0.966 1.00 10.00 H new ATOM 0 HD3 ARG A 19 6.824 -0.253 -2.307 1.00 10.00 H new ATOM 0 HE ARG A 19 8.394 1.785 -1.043 1.00 10.00 H new ATOM 0 HH11 ARG A 19 8.135 0.290 -4.256 1.00 10.00 H new ATOM 0 HH12 ARG A 19 9.780 0.801 -4.650 1.00 10.00 H new ATOM 0 HH21 ARG A 19 10.331 2.376 -1.624 1.00 10.00 H new ATOM 0 HH22 ARG A 19 10.982 1.943 -3.208 1.00 10.00 H new ATOM 323 N GLN A 20 5.804 5.454 -5.342 1.00 10.00 N ATOM 324 CA GLN A 20 6.116 6.784 -5.894 1.00 10.00 C ATOM 325 C GLN A 20 4.903 7.719 -5.830 1.00 10.00 C ATOM 326 O GLN A 20 5.052 8.926 -5.634 1.00 10.00 O ATOM 327 CB GLN A 20 6.567 6.699 -7.362 1.00 10.00 C ATOM 328 CG GLN A 20 7.753 5.746 -7.606 1.00 10.00 C ATOM 329 CD GLN A 20 8.230 5.751 -9.060 1.00 10.00 C ATOM 330 OE1 GLN A 20 8.265 6.766 -9.744 1.00 10.00 O ATOM 331 NE2 GLN A 20 8.639 4.621 -9.595 1.00 10.00 N ATOM 0 H GLN A 20 5.902 4.699 -6.021 1.00 10.00 H new ATOM 0 HA GLN A 20 6.925 7.181 -5.281 1.00 10.00 H new ATOM 0 HB2 GLN A 20 5.723 6.374 -7.971 1.00 10.00 H new ATOM 0 HB3 GLN A 20 6.841 7.697 -7.704 1.00 10.00 H new ATOM 0 HG2 GLN A 20 8.581 6.030 -6.956 1.00 10.00 H new ATOM 0 HG3 GLN A 20 7.462 4.733 -7.328 1.00 10.00 H new ATOM 0 HE21 GLN A 20 8.620 3.761 -9.047 1.00 10.00 H new ATOM 0 HE22 GLN A 20 8.975 4.605 -10.558 1.00 10.00 H new ATOM 340 N ILE A 21 3.701 7.156 -5.978 1.00 10.00 N ATOM 341 CA ILE A 21 2.423 7.869 -5.892 1.00 10.00 C ATOM 342 C ILE A 21 2.189 8.359 -4.454 1.00 10.00 C ATOM 343 O ILE A 21 1.775 9.494 -4.225 1.00 10.00 O ATOM 344 CB ILE A 21 1.253 6.961 -6.357 1.00 10.00 C ATOM 345 CG1 ILE A 21 1.630 6.183 -7.639 1.00 10.00 C ATOM 346 CG2 ILE A 21 -0.001 7.822 -6.570 1.00 10.00 C ATOM 347 CD1 ILE A 21 0.530 5.304 -8.244 1.00 10.00 C ATOM 0 H ILE A 21 3.586 6.160 -6.167 1.00 10.00 H new ATOM 0 HA ILE A 21 2.462 8.733 -6.555 1.00 10.00 H new ATOM 0 HB ILE A 21 1.044 6.220 -5.586 1.00 10.00 H new ATOM 0 HG12 ILE A 21 1.949 6.901 -8.394 1.00 10.00 H new ATOM 0 HG13 ILE A 21 2.490 5.551 -7.416 1.00 10.00 H new ATOM 0 HG21 ILE A 21 -0.826 7.189 -6.897 1.00 10.00 H new ATOM 0 HG22 ILE A 21 -0.269 8.313 -5.634 1.00 10.00 H new ATOM 0 HG23 ILE A 21 0.201 8.576 -7.330 1.00 10.00 H new ATOM 0 HD11 ILE A 21 0.910 4.809 -9.138 1.00 10.00 H new ATOM 0 HD12 ILE A 21 0.223 4.553 -7.516 1.00 10.00 H new ATOM 0 HD13 ILE A 21 -0.326 5.924 -8.509 1.00 10.00 H new ATOM 359 N ILE A 22 2.526 7.519 -3.474 1.00 10.00 N ATOM 360 CA ILE A 22 2.377 7.825 -2.040 1.00 10.00 C ATOM 361 C ILE A 22 3.447 8.818 -1.559 1.00 10.00 C ATOM 362 O ILE A 22 3.153 9.720 -0.777 1.00 10.00 O ATOM 363 CB ILE A 22 2.403 6.528 -1.201 1.00 10.00 C ATOM 364 CG1 ILE A 22 1.404 5.449 -1.682 1.00 10.00 C ATOM 365 CG2 ILE A 22 2.120 6.842 0.277 1.00 10.00 C ATOM 366 CD1 ILE A 22 0.012 5.968 -2.068 1.00 10.00 C ATOM 0 H ILE A 22 2.916 6.593 -3.651 1.00 10.00 H new ATOM 0 HA ILE A 22 1.407 8.303 -1.901 1.00 10.00 H new ATOM 0 HB ILE A 22 3.405 6.118 -1.328 1.00 10.00 H new ATOM 0 HG12 ILE A 22 1.834 4.937 -2.543 1.00 10.00 H new ATOM 0 HG13 ILE A 22 1.290 4.705 -0.893 1.00 10.00 H new ATOM 0 HG21 ILE A 22 2.142 5.919 0.856 1.00 10.00 H new ATOM 0 HG22 ILE A 22 2.880 7.525 0.656 1.00 10.00 H new ATOM 0 HG23 ILE A 22 1.137 7.305 0.369 1.00 10.00 H new ATOM 0 HD11 ILE A 22 -0.611 5.134 -2.391 1.00 10.00 H new ATOM 0 HD12 ILE A 22 -0.448 6.452 -1.206 1.00 10.00 H new ATOM 0 HD13 ILE A 22 0.105 6.687 -2.882 1.00 10.00 H new ATOM 378 N GLN A 23 4.671 8.709 -2.079 1.00 10.00 N ATOM 379 CA GLN A 23 5.798 9.613 -1.804 1.00 10.00 C ATOM 380 C GLN A 23 5.571 11.078 -2.252 1.00 10.00 C ATOM 381 O GLN A 23 6.365 11.953 -1.894 1.00 10.00 O ATOM 382 CB GLN A 23 7.065 9.013 -2.445 1.00 10.00 C ATOM 383 CG GLN A 23 7.643 7.819 -1.657 1.00 10.00 C ATOM 384 CD GLN A 23 8.531 8.237 -0.480 1.00 10.00 C ATOM 385 OE1 GLN A 23 8.185 9.074 0.343 1.00 10.00 O ATOM 386 NE2 GLN A 23 9.723 7.690 -0.350 1.00 10.00 N ATOM 0 H GLN A 23 4.918 7.962 -2.728 1.00 10.00 H new ATOM 0 HA GLN A 23 5.908 9.683 -0.722 1.00 10.00 H new ATOM 0 HB2 GLN A 23 6.832 8.691 -3.460 1.00 10.00 H new ATOM 0 HB3 GLN A 23 7.826 9.789 -2.524 1.00 10.00 H new ATOM 0 HG2 GLN A 23 6.821 7.208 -1.283 1.00 10.00 H new ATOM 0 HG3 GLN A 23 8.223 7.193 -2.335 1.00 10.00 H new ATOM 0 HE21 GLN A 23 10.039 6.989 -1.021 1.00 10.00 H new ATOM 0 HE22 GLN A 23 10.330 7.967 0.421 1.00 10.00 H new ATOM 395 N GLN A 24 4.485 11.371 -2.982 1.00 10.00 N ATOM 396 CA GLN A 24 4.077 12.707 -3.416 1.00 10.00 C ATOM 397 C GLN A 24 2.629 13.071 -3.032 1.00 10.00 C ATOM 398 O GLN A 24 2.319 14.243 -2.812 1.00 10.00 O ATOM 399 CB GLN A 24 4.300 12.791 -4.925 1.00 10.00 C ATOM 400 CG GLN A 24 3.382 11.928 -5.800 1.00 10.00 C ATOM 401 CD GLN A 24 3.829 11.935 -7.258 1.00 10.00 C ATOM 402 OE1 GLN A 24 3.486 12.808 -8.046 1.00 10.00 O ATOM 403 NE2 GLN A 24 4.618 10.965 -7.671 1.00 10.00 N ATOM 0 H GLN A 24 3.840 10.647 -3.298 1.00 10.00 H new ATOM 0 HA GLN A 24 4.686 13.444 -2.893 1.00 10.00 H new ATOM 0 HB2 GLN A 24 4.184 13.831 -5.230 1.00 10.00 H new ATOM 0 HB3 GLN A 24 5.333 12.511 -5.134 1.00 10.00 H new ATOM 0 HG2 GLN A 24 3.377 10.905 -5.425 1.00 10.00 H new ATOM 0 HG3 GLN A 24 2.359 12.298 -5.730 1.00 10.00 H new ATOM 0 HE21 GLN A 24 4.909 10.233 -7.023 1.00 10.00 H new ATOM 0 HE22 GLN A 24 4.938 10.945 -8.639 1.00 10.00 H new ATOM 412 N ASN A 25 1.764 12.065 -2.887 1.00 10.00 N ATOM 413 CA ASN A 25 0.391 12.167 -2.385 1.00 10.00 C ATOM 414 C ASN A 25 0.118 11.096 -1.306 1.00 10.00 C ATOM 415 O ASN A 25 -0.531 10.080 -1.581 1.00 10.00 O ATOM 416 CB ASN A 25 -0.611 12.129 -3.557 1.00 10.00 C ATOM 417 CG ASN A 25 -0.894 13.515 -4.103 1.00 10.00 C ATOM 418 OD1 ASN A 25 -0.491 13.884 -5.198 1.00 10.00 O ATOM 419 ND2 ASN A 25 -1.604 14.324 -3.346 1.00 10.00 N ATOM 0 H ASN A 25 2.015 11.107 -3.129 1.00 10.00 H new ATOM 0 HA ASN A 25 0.256 13.129 -1.892 1.00 10.00 H new ATOM 0 HB2 ASN A 25 -0.215 11.499 -4.353 1.00 10.00 H new ATOM 0 HB3 ASN A 25 -1.543 11.673 -3.223 1.00 10.00 H new ATOM 0 HD21 ASN A 25 -1.822 15.266 -3.671 1.00 10.00 H new ATOM 0 HD22 ASN A 25 -1.936 14.009 -2.435 1.00 10.00 H new ATOM 426 N PRO A 26 0.582 11.306 -0.057 1.00 10.00 N ATOM 427 CA PRO A 26 0.354 10.371 1.051 1.00 10.00 C ATOM 428 C PRO A 26 -1.130 10.223 1.422 1.00 10.00 C ATOM 429 O PRO A 26 -1.537 9.189 1.955 1.00 10.00 O ATOM 430 CB PRO A 26 1.193 10.910 2.213 1.00 10.00 C ATOM 431 CG PRO A 26 1.288 12.403 1.925 1.00 10.00 C ATOM 432 CD PRO A 26 1.358 12.450 0.405 1.00 10.00 C ATOM 0 HA PRO A 26 0.651 9.360 0.773 1.00 10.00 H new ATOM 0 HB2 PRO A 26 0.717 10.717 3.174 1.00 10.00 H new ATOM 0 HB3 PRO A 26 2.178 10.445 2.246 1.00 10.00 H new ATOM 0 HG2 PRO A 26 0.422 12.944 2.307 1.00 10.00 H new ATOM 0 HG3 PRO A 26 2.171 12.848 2.384 1.00 10.00 H new ATOM 0 HD2 PRO A 26 0.946 13.384 0.022 1.00 10.00 H new ATOM 0 HD3 PRO A 26 2.389 12.390 0.058 1.00 10.00 H new ATOM 440 N SER A 27 -1.961 11.208 1.065 1.00 10.00 N ATOM 441 CA SER A 27 -3.429 11.154 1.111 1.00 10.00 C ATOM 442 C SER A 27 -4.052 9.992 0.320 1.00 10.00 C ATOM 443 O SER A 27 -5.190 9.607 0.602 1.00 10.00 O ATOM 444 CB SER A 27 -3.998 12.486 0.605 1.00 10.00 C ATOM 445 OG SER A 27 -3.448 12.829 -0.664 1.00 10.00 O ATOM 0 H SER A 27 -1.616 12.104 0.721 1.00 10.00 H new ATOM 0 HA SER A 27 -3.694 10.976 2.153 1.00 10.00 H new ATOM 0 HB2 SER A 27 -5.083 12.416 0.528 1.00 10.00 H new ATOM 0 HB3 SER A 27 -3.780 13.275 1.325 1.00 10.00 H new ATOM 0 HG SER A 27 -3.828 13.681 -0.966 1.00 10.00 H new ATOM 451 N LEU A 28 -3.318 9.394 -0.629 1.00 10.00 N ATOM 452 CA LEU A 28 -3.764 8.252 -1.437 1.00 10.00 C ATOM 453 C LEU A 28 -3.230 6.894 -0.944 1.00 10.00 C ATOM 454 O LEU A 28 -3.501 5.879 -1.581 1.00 10.00 O ATOM 455 CB LEU A 28 -3.412 8.486 -2.917 1.00 10.00 C ATOM 456 CG LEU A 28 -4.032 9.743 -3.557 1.00 10.00 C ATOM 457 CD1 LEU A 28 -3.763 9.699 -5.061 1.00 10.00 C ATOM 458 CD2 LEU A 28 -5.546 9.854 -3.363 1.00 10.00 C ATOM 0 H LEU A 28 -2.373 9.700 -0.861 1.00 10.00 H new ATOM 0 HA LEU A 28 -4.847 8.193 -1.325 1.00 10.00 H new ATOM 0 HB2 LEU A 28 -2.328 8.551 -3.008 1.00 10.00 H new ATOM 0 HB3 LEU A 28 -3.729 7.614 -3.490 1.00 10.00 H new ATOM 0 HG LEU A 28 -3.575 10.602 -3.066 1.00 10.00 H new ATOM 0 HD11 LEU A 28 -4.194 10.581 -5.534 1.00 10.00 H new ATOM 0 HD12 LEU A 28 -2.688 9.682 -5.238 1.00 10.00 H new ATOM 0 HD13 LEU A 28 -4.215 8.802 -5.485 1.00 10.00 H new ATOM 0 HD21 LEU A 28 -5.908 10.764 -3.841 1.00 10.00 H new ATOM 0 HD22 LEU A 28 -6.035 8.989 -3.812 1.00 10.00 H new ATOM 0 HD23 LEU A 28 -5.775 9.888 -2.298 1.00 10.00 H new ATOM 470 N LEU A 29 -2.519 6.830 0.189 1.00 10.00 N ATOM 471 CA LEU A 29 -2.177 5.555 0.837 1.00 10.00 C ATOM 472 C LEU A 29 -3.425 4.685 1.117 1.00 10.00 C ATOM 473 O LEU A 29 -3.457 3.545 0.646 1.00 10.00 O ATOM 474 CB LEU A 29 -1.312 5.825 2.083 1.00 10.00 C ATOM 475 CG LEU A 29 -0.900 4.573 2.881 1.00 10.00 C ATOM 476 CD1 LEU A 29 -0.195 3.525 2.021 1.00 10.00 C ATOM 477 CD2 LEU A 29 0.045 4.969 4.016 1.00 10.00 C ATOM 0 H LEU A 29 -2.167 7.652 0.680 1.00 10.00 H new ATOM 0 HA LEU A 29 -1.580 4.955 0.151 1.00 10.00 H new ATOM 0 HB2 LEU A 29 -0.409 6.351 1.772 1.00 10.00 H new ATOM 0 HB3 LEU A 29 -1.859 6.495 2.746 1.00 10.00 H new ATOM 0 HG LEU A 29 -1.821 4.135 3.265 1.00 10.00 H new ATOM 0 HD11 LEU A 29 0.071 2.667 2.638 1.00 10.00 H new ATOM 0 HD12 LEU A 29 -0.861 3.204 1.220 1.00 10.00 H new ATOM 0 HD13 LEU A 29 0.709 3.956 1.590 1.00 10.00 H new ATOM 0 HD21 LEU A 29 0.333 4.080 4.577 1.00 10.00 H new ATOM 0 HD22 LEU A 29 0.936 5.440 3.600 1.00 10.00 H new ATOM 0 HD23 LEU A 29 -0.459 5.670 4.681 1.00 10.00 H new ATOM 489 N PRO A 30 -4.492 5.208 1.764 1.00 10.00 N ATOM 490 CA PRO A 30 -5.785 4.526 1.864 1.00 10.00 C ATOM 491 C PRO A 30 -6.299 4.009 0.522 1.00 10.00 C ATOM 492 O PRO A 30 -6.640 2.838 0.376 1.00 10.00 O ATOM 493 CB PRO A 30 -6.764 5.562 2.426 1.00 10.00 C ATOM 494 CG PRO A 30 -5.910 6.637 3.082 1.00 10.00 C ATOM 495 CD PRO A 30 -4.500 6.447 2.530 1.00 10.00 C ATOM 0 HA PRO A 30 -5.683 3.646 2.499 1.00 10.00 H new ATOM 0 HB2 PRO A 30 -7.382 5.985 1.634 1.00 10.00 H new ATOM 0 HB3 PRO A 30 -7.441 5.107 3.149 1.00 10.00 H new ATOM 0 HG2 PRO A 30 -6.289 7.632 2.850 1.00 10.00 H new ATOM 0 HG3 PRO A 30 -5.921 6.536 4.167 1.00 10.00 H new ATOM 0 HD2 PRO A 30 -4.219 7.290 1.898 1.00 10.00 H new ATOM 0 HD3 PRO A 30 -3.774 6.401 3.342 1.00 10.00 H new ATOM 503 N ALA A 31 -6.290 4.888 -0.475 1.00 10.00 N ATOM 504 CA ALA A 31 -6.760 4.624 -1.825 1.00 10.00 C ATOM 505 C ALA A 31 -5.920 3.577 -2.592 1.00 10.00 C ATOM 506 O ALA A 31 -6.393 3.048 -3.602 1.00 10.00 O ATOM 507 CB ALA A 31 -6.824 5.977 -2.539 1.00 10.00 C ATOM 0 H ALA A 31 -5.941 5.839 -0.357 1.00 10.00 H new ATOM 0 HA ALA A 31 -7.746 4.160 -1.785 1.00 10.00 H new ATOM 0 HB1 ALA A 31 -7.173 5.833 -3.561 1.00 10.00 H new ATOM 0 HB2 ALA A 31 -7.513 6.635 -2.010 1.00 10.00 H new ATOM 0 HB3 ALA A 31 -5.832 6.427 -2.555 1.00 10.00 H new ATOM 513 N LEU A 32 -4.718 3.225 -2.111 1.00 10.00 N ATOM 514 CA LEU A 32 -3.878 2.175 -2.693 1.00 10.00 C ATOM 515 C LEU A 32 -4.077 0.862 -1.938 1.00 10.00 C ATOM 516 O LEU A 32 -4.197 -0.185 -2.561 1.00 10.00 O ATOM 517 CB LEU A 32 -2.418 2.637 -2.629 1.00 10.00 C ATOM 518 CG LEU A 32 -1.374 1.607 -3.089 1.00 10.00 C ATOM 519 CD1 LEU A 32 -1.616 1.122 -4.519 1.00 10.00 C ATOM 520 CD2 LEU A 32 0.018 2.234 -2.990 1.00 10.00 C ATOM 0 H LEU A 32 -4.299 3.670 -1.295 1.00 10.00 H new ATOM 0 HA LEU A 32 -4.155 1.998 -3.732 1.00 10.00 H new ATOM 0 HB2 LEU A 32 -2.312 3.533 -3.241 1.00 10.00 H new ATOM 0 HB3 LEU A 32 -2.191 2.924 -1.602 1.00 10.00 H new ATOM 0 HG LEU A 32 -1.457 0.737 -2.438 1.00 10.00 H new ATOM 0 HD11 LEU A 32 -0.850 0.397 -4.792 1.00 10.00 H new ATOM 0 HD12 LEU A 32 -2.598 0.654 -4.583 1.00 10.00 H new ATOM 0 HD13 LEU A 32 -1.573 1.970 -5.203 1.00 10.00 H new ATOM 0 HD21 LEU A 32 0.767 1.511 -3.314 1.00 10.00 H new ATOM 0 HD22 LEU A 32 0.066 3.117 -3.628 1.00 10.00 H new ATOM 0 HD23 LEU A 32 0.215 2.522 -1.957 1.00 10.00 H new ATOM 532 N LEU A 33 -4.212 0.907 -0.613 1.00 10.00 N ATOM 533 CA LEU A 33 -4.622 -0.245 0.194 1.00 10.00 C ATOM 534 C LEU A 33 -6.000 -0.767 -0.254 1.00 10.00 C ATOM 535 O LEU A 33 -6.177 -1.967 -0.459 1.00 10.00 O ATOM 536 CB LEU A 33 -4.621 0.176 1.670 1.00 10.00 C ATOM 537 CG LEU A 33 -3.215 0.522 2.203 1.00 10.00 C ATOM 538 CD1 LEU A 33 -3.335 1.523 3.347 1.00 10.00 C ATOM 539 CD2 LEU A 33 -2.484 -0.727 2.691 1.00 10.00 C ATOM 0 H LEU A 33 -4.039 1.749 -0.064 1.00 10.00 H new ATOM 0 HA LEU A 33 -3.921 -1.068 0.057 1.00 10.00 H new ATOM 0 HB2 LEU A 33 -5.273 1.041 1.795 1.00 10.00 H new ATOM 0 HB3 LEU A 33 -5.042 -0.630 2.271 1.00 10.00 H new ATOM 0 HG LEU A 33 -2.639 0.957 1.386 1.00 10.00 H new ATOM 0 HD11 LEU A 33 -2.341 1.767 3.723 1.00 10.00 H new ATOM 0 HD12 LEU A 33 -3.820 2.431 2.987 1.00 10.00 H new ATOM 0 HD13 LEU A 33 -3.930 1.088 4.150 1.00 10.00 H new ATOM 0 HD21 LEU A 33 -1.497 -0.450 3.060 1.00 10.00 H new ATOM 0 HD22 LEU A 33 -3.055 -1.192 3.495 1.00 10.00 H new ATOM 0 HD23 LEU A 33 -2.378 -1.432 1.867 1.00 10.00 H new ATOM 551 N GLN A 34 -6.950 0.136 -0.522 1.00 10.00 N ATOM 552 CA GLN A 34 -8.248 -0.194 -1.124 1.00 10.00 C ATOM 553 C GLN A 34 -8.124 -0.782 -2.542 1.00 10.00 C ATOM 554 O GLN A 34 -8.969 -1.587 -2.938 1.00 10.00 O ATOM 555 CB GLN A 34 -9.139 1.061 -1.148 1.00 10.00 C ATOM 556 CG GLN A 34 -9.650 1.446 0.251 1.00 10.00 C ATOM 557 CD GLN A 34 -10.433 2.759 0.221 1.00 10.00 C ATOM 558 OE1 GLN A 34 -9.878 3.851 0.203 1.00 10.00 O ATOM 559 NE2 GLN A 34 -11.751 2.715 0.208 1.00 10.00 N ATOM 0 H GLN A 34 -6.838 1.130 -0.324 1.00 10.00 H new ATOM 0 HA GLN A 34 -8.702 -0.968 -0.505 1.00 10.00 H new ATOM 0 HB2 GLN A 34 -8.576 1.895 -1.568 1.00 10.00 H new ATOM 0 HB3 GLN A 34 -9.990 0.887 -1.807 1.00 10.00 H new ATOM 0 HG2 GLN A 34 -10.287 0.651 0.638 1.00 10.00 H new ATOM 0 HG3 GLN A 34 -8.806 1.540 0.934 1.00 10.00 H new ATOM 0 HE21 GLN A 34 -12.231 1.815 0.223 1.00 10.00 H new ATOM 0 HE22 GLN A 34 -12.290 3.581 0.183 1.00 10.00 H new ATOM 568 N GLN A 35 -7.076 -0.433 -3.302 1.00 10.00 N ATOM 569 CA GLN A 35 -6.842 -0.965 -4.649 1.00 10.00 C ATOM 570 C GLN A 35 -6.179 -2.352 -4.608 1.00 10.00 C ATOM 571 O GLN A 35 -6.611 -3.265 -5.314 1.00 10.00 O ATOM 572 CB GLN A 35 -6.031 0.079 -5.437 1.00 10.00 C ATOM 573 CG GLN A 35 -5.501 -0.430 -6.780 1.00 10.00 C ATOM 574 CD GLN A 35 -4.926 0.687 -7.653 1.00 10.00 C ATOM 575 OE1 GLN A 35 -4.233 1.589 -7.198 1.00 10.00 O ATOM 576 NE2 GLN A 35 -5.184 0.678 -8.945 1.00 10.00 N ATOM 0 H GLN A 35 -6.364 0.230 -2.996 1.00 10.00 H new ATOM 0 HA GLN A 35 -7.789 -1.130 -5.162 1.00 10.00 H new ATOM 0 HB2 GLN A 35 -6.657 0.954 -5.613 1.00 10.00 H new ATOM 0 HB3 GLN A 35 -5.190 0.407 -4.827 1.00 10.00 H new ATOM 0 HG2 GLN A 35 -4.729 -1.178 -6.601 1.00 10.00 H new ATOM 0 HG3 GLN A 35 -6.308 -0.927 -7.319 1.00 10.00 H new ATOM 0 HE21 GLN A 35 -5.759 -0.064 -9.345 1.00 10.00 H new ATOM 0 HE22 GLN A 35 -4.809 1.413 -9.545 1.00 10.00 H new ATOM 585 N ILE A 36 -5.200 -2.551 -3.721 1.00 10.00 N ATOM 586 CA ILE A 36 -4.620 -3.863 -3.399 1.00 10.00 C ATOM 587 C ILE A 36 -5.732 -4.811 -2.913 1.00 10.00 C ATOM 588 O ILE A 36 -5.779 -5.956 -3.341 1.00 10.00 O ATOM 589 CB ILE A 36 -3.470 -3.711 -2.380 1.00 10.00 C ATOM 590 CG1 ILE A 36 -2.328 -2.836 -2.954 1.00 10.00 C ATOM 591 CG2 ILE A 36 -2.863 -5.075 -1.981 1.00 10.00 C ATOM 592 CD1 ILE A 36 -1.411 -2.288 -1.857 1.00 10.00 C ATOM 0 H ILE A 36 -4.777 -1.788 -3.193 1.00 10.00 H new ATOM 0 HA ILE A 36 -4.181 -4.306 -4.293 1.00 10.00 H new ATOM 0 HB ILE A 36 -3.908 -3.238 -1.501 1.00 10.00 H new ATOM 0 HG12 ILE A 36 -1.739 -3.426 -3.656 1.00 10.00 H new ATOM 0 HG13 ILE A 36 -2.756 -2.006 -3.516 1.00 10.00 H new ATOM 0 HG21 ILE A 36 -2.058 -4.919 -1.263 1.00 10.00 H new ATOM 0 HG22 ILE A 36 -3.635 -5.699 -1.531 1.00 10.00 H new ATOM 0 HG23 ILE A 36 -2.467 -5.570 -2.868 1.00 10.00 H new ATOM 0 HD11 ILE A 36 -0.626 -1.681 -2.308 1.00 10.00 H new ATOM 0 HD12 ILE A 36 -1.993 -1.675 -1.169 1.00 10.00 H new ATOM 0 HD13 ILE A 36 -0.960 -3.117 -1.312 1.00 10.00 H new ATOM 604 N GLY A 37 -6.706 -4.332 -2.127 1.00 10.00 N ATOM 605 CA GLY A 37 -7.881 -5.105 -1.697 1.00 10.00 C ATOM 606 C GLY A 37 -8.834 -5.574 -2.809 1.00 10.00 C ATOM 607 O GLY A 37 -9.729 -6.374 -2.529 1.00 10.00 O ATOM 0 H GLY A 37 -6.700 -3.378 -1.765 1.00 10.00 H new ATOM 0 HA2 GLY A 37 -7.532 -5.983 -1.153 1.00 10.00 H new ATOM 0 HA3 GLY A 37 -8.450 -4.499 -0.992 1.00 10.00 H new ATOM 611 N ARG A 38 -8.642 -5.131 -4.061 1.00 10.00 N ATOM 612 CA ARG A 38 -9.374 -5.603 -5.248 1.00 10.00 C ATOM 613 C ARG A 38 -8.488 -6.415 -6.196 1.00 10.00 C ATOM 614 O ARG A 38 -8.904 -7.471 -6.669 1.00 10.00 O ATOM 615 CB ARG A 38 -9.991 -4.402 -5.974 1.00 10.00 C ATOM 616 CG ARG A 38 -11.005 -3.637 -5.118 1.00 10.00 C ATOM 617 CD ARG A 38 -12.262 -4.437 -4.756 1.00 10.00 C ATOM 618 NE ARG A 38 -13.030 -4.862 -5.944 1.00 10.00 N ATOM 619 CZ ARG A 38 -14.073 -5.674 -5.960 1.00 10.00 C ATOM 620 NH1 ARG A 38 -14.551 -6.211 -4.872 1.00 10.00 N ATOM 621 NH2 ARG A 38 -14.664 -5.966 -7.082 1.00 10.00 N ATOM 0 H ARG A 38 -7.952 -4.413 -4.283 1.00 10.00 H new ATOM 0 HA ARG A 38 -10.163 -6.275 -4.912 1.00 10.00 H new ATOM 0 HB2 ARG A 38 -9.196 -3.722 -6.279 1.00 10.00 H new ATOM 0 HB3 ARG A 38 -10.481 -4.748 -6.884 1.00 10.00 H new ATOM 0 HG2 ARG A 38 -10.516 -3.316 -4.198 1.00 10.00 H new ATOM 0 HG3 ARG A 38 -11.305 -2.735 -5.651 1.00 10.00 H new ATOM 0 HD2 ARG A 38 -11.974 -5.317 -4.181 1.00 10.00 H new ATOM 0 HD3 ARG A 38 -12.901 -3.831 -4.113 1.00 10.00 H new ATOM 0 HE ARG A 38 -12.724 -4.491 -6.844 1.00 10.00 H new ATOM 0 HH11 ARG A 38 -14.118 -6.009 -3.971 1.00 10.00 H new ATOM 0 HH12 ARG A 38 -15.358 -6.833 -4.922 1.00 10.00 H new ATOM 0 HH21 ARG A 38 -14.323 -5.568 -7.957 1.00 10.00 H new ATOM 0 HH22 ARG A 38 -15.468 -6.593 -7.087 1.00 10.00 H new ATOM 635 N GLU A 39 -7.263 -5.957 -6.452 1.00 10.00 N ATOM 636 CA GLU A 39 -6.307 -6.559 -7.369 1.00 10.00 C ATOM 637 C GLU A 39 -5.532 -7.753 -6.764 1.00 10.00 C ATOM 638 O GLU A 39 -5.172 -8.696 -7.472 1.00 10.00 O ATOM 639 CB GLU A 39 -5.376 -5.385 -7.679 1.00 10.00 C ATOM 640 CG GLU A 39 -4.431 -5.588 -8.842 1.00 10.00 C ATOM 641 CD GLU A 39 -5.156 -5.610 -10.203 1.00 10.00 C ATOM 642 OE1 GLU A 39 -5.332 -4.531 -10.821 1.00 10.00 O ATOM 643 OE2 GLU A 39 -5.553 -6.705 -10.671 1.00 10.00 O ATOM 0 H GLU A 39 -6.897 -5.117 -6.003 1.00 10.00 H new ATOM 0 HA GLU A 39 -6.790 -6.996 -8.243 1.00 10.00 H new ATOM 0 HB2 GLU A 39 -5.986 -4.504 -7.880 1.00 10.00 H new ATOM 0 HB3 GLU A 39 -4.786 -5.168 -6.789 1.00 10.00 H new ATOM 0 HG2 GLU A 39 -3.688 -4.791 -8.844 1.00 10.00 H new ATOM 0 HG3 GLU A 39 -3.892 -6.526 -8.707 1.00 10.00 H new ATOM 650 N ASN A 40 -5.299 -7.728 -5.447 1.00 10.00 N ATOM 651 CA ASN A 40 -4.506 -8.685 -4.669 1.00 10.00 C ATOM 652 C ASN A 40 -5.010 -8.781 -3.200 1.00 10.00 C ATOM 653 O ASN A 40 -4.254 -8.468 -2.275 1.00 10.00 O ATOM 654 CB ASN A 40 -3.027 -8.246 -4.662 1.00 10.00 C ATOM 655 CG ASN A 40 -2.286 -8.255 -5.978 1.00 10.00 C ATOM 656 OD1 ASN A 40 -2.196 -7.262 -6.685 1.00 10.00 O ATOM 657 ND2 ASN A 40 -1.612 -9.341 -6.270 1.00 10.00 N ATOM 0 H ASN A 40 -5.685 -6.990 -4.858 1.00 10.00 H new ATOM 0 HA ASN A 40 -4.611 -9.664 -5.136 1.00 10.00 H new ATOM 0 HB2 ASN A 40 -2.979 -7.235 -4.257 1.00 10.00 H new ATOM 0 HB3 ASN A 40 -2.488 -8.893 -3.969 1.00 10.00 H new ATOM 0 HD21 ASN A 40 -1.008 -9.361 -7.092 1.00 10.00 H new ATOM 0 HD22 ASN A 40 -1.692 -10.166 -5.676 1.00 10.00 H new ATOM 664 N PRO A 41 -6.262 -9.190 -2.919 1.00 10.00 N ATOM 665 CA PRO A 41 -6.809 -9.191 -1.553 1.00 10.00 C ATOM 666 C PRO A 41 -5.978 -9.996 -0.534 1.00 10.00 C ATOM 667 O PRO A 41 -5.951 -9.663 0.650 1.00 10.00 O ATOM 668 CB PRO A 41 -8.248 -9.700 -1.691 1.00 10.00 C ATOM 669 CG PRO A 41 -8.239 -10.478 -3.001 1.00 10.00 C ATOM 670 CD PRO A 41 -7.255 -9.685 -3.856 1.00 10.00 C ATOM 0 HA PRO A 41 -6.776 -8.186 -1.132 1.00 10.00 H new ATOM 0 HB2 PRO A 41 -8.529 -10.335 -0.851 1.00 10.00 H new ATOM 0 HB3 PRO A 41 -8.962 -8.877 -1.720 1.00 10.00 H new ATOM 0 HG2 PRO A 41 -7.912 -11.508 -2.858 1.00 10.00 H new ATOM 0 HG3 PRO A 41 -9.229 -10.518 -3.455 1.00 10.00 H new ATOM 0 HD2 PRO A 41 -6.799 -10.314 -4.620 1.00 10.00 H new ATOM 0 HD3 PRO A 41 -7.753 -8.865 -4.374 1.00 10.00 H new ATOM 678 N GLN A 42 -5.227 -11.002 -0.992 1.00 10.00 N ATOM 679 CA GLN A 42 -4.286 -11.785 -0.177 1.00 10.00 C ATOM 680 C GLN A 42 -3.033 -10.994 0.221 1.00 10.00 C ATOM 681 O GLN A 42 -2.564 -11.104 1.354 1.00 10.00 O ATOM 682 CB GLN A 42 -3.856 -13.026 -0.968 1.00 10.00 C ATOM 683 CG GLN A 42 -5.071 -13.857 -1.399 1.00 10.00 C ATOM 684 CD GLN A 42 -4.675 -15.188 -2.042 1.00 10.00 C ATOM 685 OE1 GLN A 42 -3.879 -15.253 -2.971 1.00 10.00 O ATOM 686 NE2 GLN A 42 -5.208 -16.301 -1.582 1.00 10.00 N ATOM 0 H GLN A 42 -5.256 -11.304 -1.966 1.00 10.00 H new ATOM 0 HA GLN A 42 -4.805 -12.056 0.743 1.00 10.00 H new ATOM 0 HB2 GLN A 42 -3.290 -12.721 -1.848 1.00 10.00 H new ATOM 0 HB3 GLN A 42 -3.192 -13.638 -0.357 1.00 10.00 H new ATOM 0 HG2 GLN A 42 -5.701 -14.050 -0.531 1.00 10.00 H new ATOM 0 HG3 GLN A 42 -5.669 -13.280 -2.105 1.00 10.00 H new ATOM 0 HE21 GLN A 42 -5.873 -16.267 -0.809 1.00 10.00 H new ATOM 0 HE22 GLN A 42 -4.956 -17.197 -1.999 1.00 10.00 H new ATOM 695 N LEU A 43 -2.486 -10.181 -0.689 1.00 10.00 N ATOM 696 CA LEU A 43 -1.431 -9.210 -0.373 1.00 10.00 C ATOM 697 C LEU A 43 -1.962 -8.115 0.551 1.00 10.00 C ATOM 698 O LEU A 43 -1.225 -7.616 1.395 1.00 10.00 O ATOM 699 CB LEU A 43 -0.900 -8.590 -1.678 1.00 10.00 C ATOM 700 CG LEU A 43 0.239 -7.569 -1.523 1.00 10.00 C ATOM 701 CD1 LEU A 43 1.436 -8.076 -0.717 1.00 10.00 C ATOM 702 CD2 LEU A 43 0.728 -7.163 -2.912 1.00 10.00 C ATOM 0 H LEU A 43 -2.764 -10.177 -1.671 1.00 10.00 H new ATOM 0 HA LEU A 43 -0.620 -9.725 0.142 1.00 10.00 H new ATOM 0 HB2 LEU A 43 -0.554 -9.396 -2.325 1.00 10.00 H new ATOM 0 HB3 LEU A 43 -1.730 -8.104 -2.190 1.00 10.00 H new ATOM 0 HG LEU A 43 -0.177 -6.729 -0.967 1.00 10.00 H new ATOM 0 HD11 LEU A 43 2.192 -7.293 -0.657 1.00 10.00 H new ATOM 0 HD12 LEU A 43 1.111 -8.344 0.288 1.00 10.00 H new ATOM 0 HD13 LEU A 43 1.860 -8.953 -1.207 1.00 10.00 H new ATOM 0 HD21 LEU A 43 1.537 -6.438 -2.816 1.00 10.00 H new ATOM 0 HD22 LEU A 43 1.091 -8.044 -3.442 1.00 10.00 H new ATOM 0 HD23 LEU A 43 -0.094 -6.717 -3.471 1.00 10.00 H new ATOM 714 N LEU A 44 -3.243 -7.766 0.420 1.00 10.00 N ATOM 715 CA LEU A 44 -3.833 -6.707 1.253 1.00 10.00 C ATOM 716 C LEU A 44 -3.897 -7.131 2.717 1.00 10.00 C ATOM 717 O LEU A 44 -3.346 -6.472 3.595 1.00 10.00 O ATOM 718 CB LEU A 44 -5.233 -6.336 0.749 1.00 10.00 C ATOM 719 CG LEU A 44 -5.782 -4.984 1.250 1.00 10.00 C ATOM 720 CD1 LEU A 44 -6.783 -5.147 2.384 1.00 10.00 C ATOM 721 CD2 LEU A 44 -4.753 -3.923 1.656 1.00 10.00 C ATOM 0 H LEU A 44 -3.888 -8.193 -0.245 1.00 10.00 H new ATOM 0 HA LEU A 44 -3.190 -5.830 1.178 1.00 10.00 H new ATOM 0 HB2 LEU A 44 -5.216 -6.320 -0.341 1.00 10.00 H new ATOM 0 HB3 LEU A 44 -5.927 -7.123 1.045 1.00 10.00 H new ATOM 0 HG LEU A 44 -6.266 -4.602 0.351 1.00 10.00 H new ATOM 0 HD11 LEU A 44 -7.138 -4.166 2.699 1.00 10.00 H new ATOM 0 HD12 LEU A 44 -7.627 -5.746 2.041 1.00 10.00 H new ATOM 0 HD13 LEU A 44 -6.302 -5.646 3.225 1.00 10.00 H new ATOM 0 HD21 LEU A 44 -5.270 -3.023 1.988 1.00 10.00 H new ATOM 0 HD22 LEU A 44 -4.135 -4.307 2.468 1.00 10.00 H new ATOM 0 HD23 LEU A 44 -4.121 -3.683 0.801 1.00 10.00 H new ATOM 733 N GLN A 45 -4.506 -8.290 2.951 1.00 10.00 N ATOM 734 CA GLN A 45 -4.506 -8.964 4.257 1.00 10.00 C ATOM 735 C GLN A 45 -3.090 -9.111 4.851 1.00 10.00 C ATOM 736 O GLN A 45 -2.901 -8.869 6.043 1.00 10.00 O ATOM 737 CB GLN A 45 -5.193 -10.337 4.139 1.00 10.00 C ATOM 738 CG GLN A 45 -6.713 -10.252 3.919 1.00 10.00 C ATOM 739 CD GLN A 45 -7.459 -9.732 5.149 1.00 10.00 C ATOM 740 OE1 GLN A 45 -7.711 -8.545 5.306 1.00 10.00 O ATOM 741 NE2 GLN A 45 -7.838 -10.592 6.073 1.00 10.00 N ATOM 0 H GLN A 45 -5.022 -8.799 2.233 1.00 10.00 H new ATOM 0 HA GLN A 45 -5.068 -8.335 4.948 1.00 10.00 H new ATOM 0 HB2 GLN A 45 -4.745 -10.887 3.311 1.00 10.00 H new ATOM 0 HB3 GLN A 45 -4.998 -10.910 5.045 1.00 10.00 H new ATOM 0 HG2 GLN A 45 -6.917 -9.598 3.072 1.00 10.00 H new ATOM 0 HG3 GLN A 45 -7.094 -11.239 3.658 1.00 10.00 H new ATOM 0 HE21 GLN A 45 -7.636 -11.585 5.959 1.00 10.00 H new ATOM 0 HE22 GLN A 45 -8.333 -10.264 6.902 1.00 10.00 H new ATOM 750 N GLN A 46 -2.079 -9.430 4.033 1.00 10.00 N ATOM 751 CA GLN A 46 -0.682 -9.526 4.478 1.00 10.00 C ATOM 752 C GLN A 46 -0.076 -8.164 4.849 1.00 10.00 C ATOM 753 O GLN A 46 0.561 -8.035 5.894 1.00 10.00 O ATOM 754 CB GLN A 46 0.143 -10.184 3.367 1.00 10.00 C ATOM 755 CG GLN A 46 -0.019 -11.709 3.400 1.00 10.00 C ATOM 756 CD GLN A 46 0.672 -12.379 2.216 1.00 10.00 C ATOM 757 OE1 GLN A 46 1.821 -12.794 2.269 1.00 10.00 O ATOM 758 NE2 GLN A 46 -0.013 -12.505 1.099 1.00 10.00 N ATOM 0 H GLN A 46 -2.207 -9.629 3.041 1.00 10.00 H new ATOM 0 HA GLN A 46 -0.661 -10.129 5.386 1.00 10.00 H new ATOM 0 HB2 GLN A 46 -0.174 -9.801 2.397 1.00 10.00 H new ATOM 0 HB3 GLN A 46 1.195 -9.923 3.485 1.00 10.00 H new ATOM 0 HG2 GLN A 46 0.395 -12.098 4.330 1.00 10.00 H new ATOM 0 HG3 GLN A 46 -1.079 -11.962 3.393 1.00 10.00 H new ATOM 0 HE21 GLN A 46 -0.972 -12.161 1.047 1.00 10.00 H new ATOM 0 HE22 GLN A 46 0.415 -12.946 0.285 1.00 10.00 H new ATOM 767 N ILE A 47 -0.308 -7.128 4.040 1.00 10.00 N ATOM 768 CA ILE A 47 0.067 -5.745 4.360 1.00 10.00 C ATOM 769 C ILE A 47 -0.612 -5.281 5.654 1.00 10.00 C ATOM 770 O ILE A 47 0.044 -4.660 6.482 1.00 10.00 O ATOM 771 CB ILE A 47 -0.211 -4.827 3.152 1.00 10.00 C ATOM 772 CG1 ILE A 47 0.879 -5.098 2.089 1.00 10.00 C ATOM 773 CG2 ILE A 47 -0.224 -3.339 3.549 1.00 10.00 C ATOM 774 CD1 ILE A 47 0.593 -4.438 0.742 1.00 10.00 C ATOM 0 H ILE A 47 -0.766 -7.225 3.134 1.00 10.00 H new ATOM 0 HA ILE A 47 1.139 -5.691 4.552 1.00 10.00 H new ATOM 0 HB ILE A 47 -1.201 -5.048 2.753 1.00 10.00 H new ATOM 0 HG12 ILE A 47 1.838 -4.740 2.464 1.00 10.00 H new ATOM 0 HG13 ILE A 47 0.975 -6.174 1.944 1.00 10.00 H new ATOM 0 HG21 ILE A 47 -0.423 -2.729 2.668 1.00 10.00 H new ATOM 0 HG22 ILE A 47 -1.002 -3.168 4.293 1.00 10.00 H new ATOM 0 HG23 ILE A 47 0.744 -3.066 3.968 1.00 10.00 H new ATOM 0 HD11 ILE A 47 1.398 -4.670 0.045 1.00 10.00 H new ATOM 0 HD12 ILE A 47 -0.350 -4.814 0.345 1.00 10.00 H new ATOM 0 HD13 ILE A 47 0.526 -3.358 0.873 1.00 10.00 H new ATOM 786 N SER A 48 -1.874 -5.638 5.896 1.00 10.00 N ATOM 787 CA SER A 48 -2.572 -5.309 7.153 1.00 10.00 C ATOM 788 C SER A 48 -1.959 -6.012 8.374 1.00 10.00 C ATOM 789 O SER A 48 -1.902 -5.428 9.458 1.00 10.00 O ATOM 790 CB SER A 48 -4.064 -5.653 7.062 1.00 10.00 C ATOM 791 OG SER A 48 -4.706 -4.817 6.111 1.00 10.00 O ATOM 0 H SER A 48 -2.445 -6.162 5.233 1.00 10.00 H new ATOM 0 HA SER A 48 -2.453 -4.234 7.292 1.00 10.00 H new ATOM 0 HB2 SER A 48 -4.186 -6.698 6.778 1.00 10.00 H new ATOM 0 HB3 SER A 48 -4.532 -5.531 8.039 1.00 10.00 H new ATOM 0 HG SER A 48 -5.657 -5.048 6.062 1.00 10.00 H new ATOM 797 N GLN A 49 -1.451 -7.239 8.206 1.00 10.00 N ATOM 798 CA GLN A 49 -0.732 -8.000 9.240 1.00 10.00 C ATOM 799 C GLN A 49 0.673 -7.446 9.571 1.00 10.00 C ATOM 800 O GLN A 49 1.191 -7.728 10.656 1.00 10.00 O ATOM 801 CB GLN A 49 -0.640 -9.474 8.797 1.00 10.00 C ATOM 802 CG GLN A 49 -1.969 -10.219 8.995 1.00 10.00 C ATOM 803 CD GLN A 49 -1.925 -11.646 8.445 1.00 10.00 C ATOM 804 OE1 GLN A 49 -1.596 -11.900 7.291 1.00 10.00 O ATOM 805 NE2 GLN A 49 -2.255 -12.644 9.240 1.00 10.00 N ATOM 0 H GLN A 49 -1.530 -7.745 7.324 1.00 10.00 H new ATOM 0 HA GLN A 49 -1.303 -7.904 10.164 1.00 10.00 H new ATOM 0 HB2 GLN A 49 -0.352 -9.519 7.747 1.00 10.00 H new ATOM 0 HB3 GLN A 49 0.144 -9.975 9.365 1.00 10.00 H new ATOM 0 HG2 GLN A 49 -2.211 -10.249 10.057 1.00 10.00 H new ATOM 0 HG3 GLN A 49 -2.769 -9.667 8.502 1.00 10.00 H new ATOM 0 HE21 GLN A 49 -2.532 -12.458 10.204 1.00 10.00 H new ATOM 0 HE22 GLN A 49 -2.233 -13.602 8.891 1.00 10.00 H new ATOM 814 N HIS A 50 1.283 -6.648 8.683 1.00 10.00 N ATOM 815 CA HIS A 50 2.690 -6.207 8.767 1.00 10.00 C ATOM 816 C HIS A 50 2.882 -4.723 8.365 1.00 10.00 C ATOM 817 O HIS A 50 3.921 -4.343 7.818 1.00 10.00 O ATOM 818 CB HIS A 50 3.557 -7.149 7.904 1.00 10.00 C ATOM 819 CG HIS A 50 3.448 -8.613 8.261 1.00 10.00 C ATOM 820 ND1 HIS A 50 3.806 -9.194 9.459 1.00 10.00 N ATOM 821 CD2 HIS A 50 2.973 -9.615 7.457 1.00 10.00 C ATOM 822 CE1 HIS A 50 3.539 -10.509 9.386 1.00 10.00 C ATOM 823 NE2 HIS A 50 3.030 -10.818 8.179 1.00 10.00 N ATOM 0 H HIS A 50 0.802 -6.279 7.863 1.00 10.00 H new ATOM 0 HA HIS A 50 3.008 -6.265 9.808 1.00 10.00 H new ATOM 0 HB2 HIS A 50 3.276 -7.022 6.858 1.00 10.00 H new ATOM 0 HB3 HIS A 50 4.600 -6.844 7.993 1.00 10.00 H new ATOM 0 HD2 HIS A 50 2.617 -9.500 6.444 1.00 10.00 H new ATOM 0 HE1 HIS A 50 3.709 -11.218 10.183 1.00 10.00 H new ATOM 0 HE2 HIS A 50 2.743 -11.741 7.854 1.00 10.00 H new ATOM 831 N GLN A 51 1.867 -3.880 8.584 1.00 10.00 N ATOM 832 CA GLN A 51 1.723 -2.571 7.927 1.00 10.00 C ATOM 833 C GLN A 51 2.869 -1.580 8.191 1.00 10.00 C ATOM 834 O GLN A 51 3.211 -0.791 7.313 1.00 10.00 O ATOM 835 CB GLN A 51 0.359 -1.969 8.312 1.00 10.00 C ATOM 836 CG GLN A 51 -0.143 -0.990 7.242 1.00 10.00 C ATOM 837 CD GLN A 51 -1.535 -0.439 7.559 1.00 10.00 C ATOM 838 OE1 GLN A 51 -1.839 -0.022 8.670 1.00 10.00 O ATOM 839 NE2 GLN A 51 -2.439 -0.410 6.601 1.00 10.00 N ATOM 0 H GLN A 51 1.109 -4.089 9.233 1.00 10.00 H new ATOM 0 HA GLN A 51 1.776 -2.751 6.853 1.00 10.00 H new ATOM 0 HB2 GLN A 51 -0.369 -2.769 8.445 1.00 10.00 H new ATOM 0 HB3 GLN A 51 0.444 -1.453 9.268 1.00 10.00 H new ATOM 0 HG2 GLN A 51 0.560 -0.162 7.153 1.00 10.00 H new ATOM 0 HG3 GLN A 51 -0.166 -1.494 6.276 1.00 10.00 H new ATOM 0 HE21 GLN A 51 -2.206 -0.753 5.669 1.00 10.00 H new ATOM 0 HE22 GLN A 51 -3.372 -0.045 6.791 1.00 10.00 H new ATOM 848 N GLU A 52 3.513 -1.643 9.359 1.00 10.00 N ATOM 849 CA GLU A 52 4.701 -0.848 9.674 1.00 10.00 C ATOM 850 C GLU A 52 5.859 -1.114 8.693 1.00 10.00 C ATOM 851 O GLU A 52 6.538 -0.179 8.270 1.00 10.00 O ATOM 852 CB GLU A 52 5.103 -1.153 11.125 1.00 10.00 C ATOM 853 CG GLU A 52 6.210 -0.222 11.616 1.00 10.00 C ATOM 854 CD GLU A 52 6.511 -0.450 13.109 1.00 10.00 C ATOM 855 OE1 GLU A 52 7.289 -1.376 13.445 1.00 10.00 O ATOM 856 OE2 GLU A 52 5.975 0.299 13.964 1.00 10.00 O ATOM 0 H GLU A 52 3.220 -2.255 10.121 1.00 10.00 H new ATOM 0 HA GLU A 52 4.467 0.211 9.567 1.00 10.00 H new ATOM 0 HB2 GLU A 52 4.231 -1.054 11.772 1.00 10.00 H new ATOM 0 HB3 GLU A 52 5.439 -2.187 11.199 1.00 10.00 H new ATOM 0 HG2 GLU A 52 7.114 -0.389 11.031 1.00 10.00 H new ATOM 0 HG3 GLU A 52 5.914 0.815 11.457 1.00 10.00 H new ATOM 863 N HIS A 53 6.059 -2.367 8.270 1.00 10.00 N ATOM 864 CA HIS A 53 7.105 -2.731 7.313 1.00 10.00 C ATOM 865 C HIS A 53 6.771 -2.287 5.876 1.00 10.00 C ATOM 866 O HIS A 53 7.658 -1.851 5.139 1.00 10.00 O ATOM 867 CB HIS A 53 7.362 -4.241 7.400 1.00 10.00 C ATOM 868 CG HIS A 53 8.601 -4.679 6.662 1.00 10.00 C ATOM 869 ND1 HIS A 53 9.855 -4.114 6.760 1.00 10.00 N ATOM 870 CD2 HIS A 53 8.700 -5.729 5.789 1.00 10.00 C ATOM 871 CE1 HIS A 53 10.686 -4.803 5.960 1.00 10.00 C ATOM 872 NE2 HIS A 53 10.027 -5.806 5.351 1.00 10.00 N ATOM 0 H HIS A 53 5.497 -3.158 8.584 1.00 10.00 H new ATOM 0 HA HIS A 53 8.017 -2.197 7.578 1.00 10.00 H new ATOM 0 HB2 HIS A 53 7.452 -4.527 8.448 1.00 10.00 H new ATOM 0 HB3 HIS A 53 6.500 -4.773 6.997 1.00 10.00 H new ATOM 0 HD1 HIS A 53 10.108 -3.313 7.339 1.00 10.00 H new ATOM 0 HD2 HIS A 53 7.895 -6.384 5.490 1.00 10.00 H new ATOM 0 HE1 HIS A 53 11.735 -4.583 5.825 1.00 10.00 H new ATOM 880 N PHE A 54 5.488 -2.303 5.490 1.00 10.00 N ATOM 881 CA PHE A 54 5.030 -1.645 4.260 1.00 10.00 C ATOM 882 C PHE A 54 5.300 -0.145 4.305 1.00 10.00 C ATOM 883 O PHE A 54 5.898 0.368 3.368 1.00 10.00 O ATOM 884 CB PHE A 54 3.549 -1.970 3.992 1.00 10.00 C ATOM 885 CG PHE A 54 3.008 -1.491 2.652 1.00 10.00 C ATOM 886 CD1 PHE A 54 3.673 -1.818 1.452 1.00 10.00 C ATOM 887 CD2 PHE A 54 1.805 -0.758 2.594 1.00 10.00 C ATOM 888 CE1 PHE A 54 3.146 -1.410 0.211 1.00 10.00 C ATOM 889 CE2 PHE A 54 1.269 -0.367 1.353 1.00 10.00 C ATOM 890 CZ PHE A 54 1.943 -0.687 0.161 1.00 10.00 C ATOM 0 H PHE A 54 4.746 -2.767 6.015 1.00 10.00 H new ATOM 0 HA PHE A 54 5.603 -2.038 3.420 1.00 10.00 H new ATOM 0 HB2 PHE A 54 3.414 -3.050 4.054 1.00 10.00 H new ATOM 0 HB3 PHE A 54 2.948 -1.528 4.786 1.00 10.00 H new ATOM 0 HD1 PHE A 54 4.592 -2.385 1.485 1.00 10.00 H new ATOM 0 HD2 PHE A 54 1.292 -0.495 3.507 1.00 10.00 H new ATOM 0 HE1 PHE A 54 3.668 -1.653 -0.703 1.00 10.00 H new ATOM 0 HE2 PHE A 54 0.338 0.180 1.316 1.00 10.00 H new ATOM 0 HZ PHE A 54 1.537 -0.378 -0.791 1.00 10.00 H new ATOM 900 N ILE A 55 4.972 0.533 5.409 1.00 10.00 N ATOM 901 CA ILE A 55 5.259 1.960 5.632 1.00 10.00 C ATOM 902 C ILE A 55 6.766 2.280 5.556 1.00 10.00 C ATOM 903 O ILE A 55 7.128 3.306 4.981 1.00 10.00 O ATOM 904 CB ILE A 55 4.568 2.430 6.925 1.00 10.00 C ATOM 905 CG1 ILE A 55 3.055 2.547 6.615 1.00 10.00 C ATOM 906 CG2 ILE A 55 5.128 3.765 7.453 1.00 10.00 C ATOM 907 CD1 ILE A 55 2.191 2.755 7.855 1.00 10.00 C ATOM 0 H ILE A 55 4.488 0.097 6.194 1.00 10.00 H new ATOM 0 HA ILE A 55 4.833 2.543 4.815 1.00 10.00 H new ATOM 0 HB ILE A 55 4.755 1.706 7.718 1.00 10.00 H new ATOM 0 HG12 ILE A 55 2.897 3.379 5.929 1.00 10.00 H new ATOM 0 HG13 ILE A 55 2.727 1.643 6.102 1.00 10.00 H new ATOM 0 HG21 ILE A 55 4.602 4.045 8.366 1.00 10.00 H new ATOM 0 HG22 ILE A 55 6.191 3.655 7.666 1.00 10.00 H new ATOM 0 HG23 ILE A 55 4.988 4.541 6.701 1.00 10.00 H new ATOM 0 HD11 ILE A 55 1.144 2.828 7.561 1.00 10.00 H new ATOM 0 HD12 ILE A 55 2.319 1.912 8.534 1.00 10.00 H new ATOM 0 HD13 ILE A 55 2.492 3.674 8.358 1.00 10.00 H new ATOM 919 N GLN A 56 7.656 1.410 6.049 1.00 10.00 N ATOM 920 CA GLN A 56 9.114 1.555 5.873 1.00 10.00 C ATOM 921 C GLN A 56 9.530 1.484 4.394 1.00 10.00 C ATOM 922 O GLN A 56 10.208 2.391 3.908 1.00 10.00 O ATOM 923 CB GLN A 56 9.860 0.455 6.650 1.00 10.00 C ATOM 924 CG GLN A 56 9.837 0.623 8.178 1.00 10.00 C ATOM 925 CD GLN A 56 10.369 -0.608 8.921 1.00 10.00 C ATOM 926 OE1 GLN A 56 10.442 -1.722 8.410 1.00 10.00 O ATOM 927 NE2 GLN A 56 10.771 -0.461 10.167 1.00 10.00 N ATOM 0 H GLN A 56 7.389 0.583 6.583 1.00 10.00 H new ATOM 0 HA GLN A 56 9.381 2.539 6.260 1.00 10.00 H new ATOM 0 HB2 GLN A 56 9.422 -0.511 6.397 1.00 10.00 H new ATOM 0 HB3 GLN A 56 10.897 0.432 6.316 1.00 10.00 H new ATOM 0 HG2 GLN A 56 10.434 1.493 8.452 1.00 10.00 H new ATOM 0 HG3 GLN A 56 8.815 0.823 8.501 1.00 10.00 H new ATOM 0 HE21 GLN A 56 10.721 0.454 10.614 1.00 10.00 H new ATOM 0 HE22 GLN A 56 11.133 -1.262 10.684 1.00 10.00 H new ATOM 936 N MET A 57 9.112 0.451 3.651 1.00 10.00 N ATOM 937 CA MET A 57 9.443 0.311 2.220 1.00 10.00 C ATOM 938 C MET A 57 8.827 1.430 1.369 1.00 10.00 C ATOM 939 O MET A 57 9.472 1.963 0.466 1.00 10.00 O ATOM 940 CB MET A 57 8.993 -1.063 1.701 1.00 10.00 C ATOM 941 CG MET A 57 9.866 -2.187 2.270 1.00 10.00 C ATOM 942 SD MET A 57 9.451 -3.844 1.662 1.00 10.00 S ATOM 943 CE MET A 57 7.899 -4.116 2.556 1.00 10.00 C ATOM 0 H MET A 57 8.539 -0.308 4.018 1.00 10.00 H new ATOM 0 HA MET A 57 10.526 0.394 2.129 1.00 10.00 H new ATOM 0 HB2 MET A 57 7.952 -1.234 1.975 1.00 10.00 H new ATOM 0 HB3 MET A 57 9.043 -1.077 0.612 1.00 10.00 H new ATOM 0 HG2 MET A 57 10.908 -1.977 2.031 1.00 10.00 H new ATOM 0 HG3 MET A 57 9.781 -2.181 3.357 1.00 10.00 H new ATOM 0 HE1 MET A 57 7.554 -5.135 2.384 1.00 10.00 H new ATOM 0 HE2 MET A 57 8.062 -3.963 3.623 1.00 10.00 H new ATOM 0 HE3 MET A 57 7.146 -3.413 2.200 1.00 10.00 H new ATOM 953 N LEU A 58 7.600 1.843 1.687 1.00 10.00 N ATOM 954 CA LEU A 58 6.890 3.002 1.129 1.00 10.00 C ATOM 955 C LEU A 58 7.684 4.316 1.230 1.00 10.00 C ATOM 956 O LEU A 58 7.573 5.186 0.368 1.00 10.00 O ATOM 957 CB LEU A 58 5.570 3.139 1.916 1.00 10.00 C ATOM 958 CG LEU A 58 4.357 2.442 1.297 1.00 10.00 C ATOM 959 CD1 LEU A 58 3.206 2.458 2.303 1.00 10.00 C ATOM 960 CD2 LEU A 58 3.916 3.197 0.048 1.00 10.00 C ATOM 0 H LEU A 58 7.039 1.350 2.382 1.00 10.00 H new ATOM 0 HA LEU A 58 6.730 2.830 0.065 1.00 10.00 H new ATOM 0 HB2 LEU A 58 5.723 2.741 2.919 1.00 10.00 H new ATOM 0 HB3 LEU A 58 5.341 4.199 2.025 1.00 10.00 H new ATOM 0 HG LEU A 58 4.623 1.417 1.037 1.00 10.00 H new ATOM 0 HD11 LEU A 58 2.337 1.963 1.870 1.00 10.00 H new ATOM 0 HD12 LEU A 58 3.508 1.933 3.210 1.00 10.00 H new ATOM 0 HD13 LEU A 58 2.951 3.489 2.548 1.00 10.00 H new ATOM 0 HD21 LEU A 58 3.052 2.699 -0.392 1.00 10.00 H new ATOM 0 HD22 LEU A 58 3.649 4.219 0.316 1.00 10.00 H new ATOM 0 HD23 LEU A 58 4.732 3.213 -0.674 1.00 10.00 H new