USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=4 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= 0.685 K(o=1.3,f=-4!) USER MOD Set 1.2: A 56 GLN : amide:sc= 0.613 K(o=1.3,f=-2.5!) 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 167:sc= 0 (180deg=-0.143) USER MOD Single : A 20 GLN : amide:sc= 1.05 K(o=1,f=-0.3) USER MOD Single : A 23 GLN : amide:sc= 0.966 K(o=0.97,f=-0.32) USER MOD Single : A 24 GLN : amide:sc= 0.829 K(o=0.83,f=0) USER MOD Single : A 25 ASN : amide:sc=-0.00728 X(o=-0.0073,f=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -0.128 X(o=-0.13,f=-0.52) USER MOD Single : A 35 GLN : amide:sc= 1.03 K(o=1,f=0) USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 GLN : amide:sc= 0.75 K(o=0.75,f=0) USER MOD Single : A 46 GLN : amide:sc= 0.37 X(o=0.37,f=0) USER MOD Single : A 48 SER OG : rot -22:sc= 0.0115 USER MOD Single : A 49 GLN : amide:sc= 0.965 K(o=0.97,f=0) USER MOD Single : A 50 HIS : no HD1:sc= -0.0159 X(o=-0.016,f=-0.016) USER MOD Single : A 51 GLN : amide:sc= 0 K(o=0,f=-1.7!) USER MOD Single : A 57 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 228 N PHE A 15 5.188 -2.600 -7.451 1.00 10.00 N ATOM 229 CA PHE A 15 5.925 -2.150 -6.255 1.00 10.00 C ATOM 230 C PHE A 15 7.040 -1.145 -6.595 1.00 10.00 C ATOM 231 O PHE A 15 7.501 -0.396 -5.735 1.00 10.00 O ATOM 232 CB PHE A 15 6.481 -3.394 -5.542 1.00 10.00 C ATOM 233 CG PHE A 15 7.316 -3.151 -4.296 1.00 10.00 C ATOM 234 CD1 PHE A 15 6.729 -2.625 -3.128 1.00 10.00 C ATOM 235 CD2 PHE A 15 8.678 -3.515 -4.282 1.00 10.00 C ATOM 236 CE1 PHE A 15 7.492 -2.487 -1.953 1.00 10.00 C ATOM 237 CE2 PHE A 15 9.442 -3.366 -3.111 1.00 10.00 C ATOM 238 CZ PHE A 15 8.848 -2.856 -1.944 1.00 10.00 C ATOM 0 HA PHE A 15 5.243 -1.614 -5.595 1.00 10.00 H new ATOM 0 HB2 PHE A 15 5.641 -4.033 -5.269 1.00 10.00 H new ATOM 0 HB3 PHE A 15 7.088 -3.952 -6.255 1.00 10.00 H new ATOM 0 HD1 PHE A 15 5.691 -2.327 -3.134 1.00 10.00 H new ATOM 0 HD2 PHE A 15 9.137 -3.911 -5.176 1.00 10.00 H new ATOM 0 HE1 PHE A 15 7.034 -2.097 -1.056 1.00 10.00 H new ATOM 0 HE2 PHE A 15 10.486 -3.644 -3.108 1.00 10.00 H new ATOM 0 HZ PHE A 15 9.432 -2.748 -1.042 1.00 10.00 H new ATOM 248 N GLN A 16 7.437 -1.083 -7.865 1.00 10.00 N ATOM 249 CA GLN A 16 8.326 -0.067 -8.433 1.00 10.00 C ATOM 250 C GLN A 16 7.600 1.256 -8.773 1.00 10.00 C ATOM 251 O GLN A 16 8.252 2.233 -9.143 1.00 10.00 O ATOM 252 CB GLN A 16 8.964 -0.681 -9.690 1.00 10.00 C ATOM 253 CG GLN A 16 9.981 -1.783 -9.344 1.00 10.00 C ATOM 254 CD GLN A 16 10.531 -2.473 -10.593 1.00 10.00 C ATOM 255 OE1 GLN A 16 11.022 -1.850 -11.526 1.00 10.00 O ATOM 256 NE2 GLN A 16 10.473 -3.788 -10.668 1.00 10.00 N ATOM 0 H GLN A 16 7.136 -1.769 -8.557 1.00 10.00 H new ATOM 0 HA GLN A 16 9.079 0.204 -7.693 1.00 10.00 H new ATOM 0 HB2 GLN A 16 8.183 -1.096 -10.327 1.00 10.00 H new ATOM 0 HB3 GLN A 16 9.460 0.102 -10.264 1.00 10.00 H new ATOM 0 HG2 GLN A 16 10.805 -1.350 -8.777 1.00 10.00 H new ATOM 0 HG3 GLN A 16 9.507 -2.524 -8.701 1.00 10.00 H new ATOM 0 HE21 GLN A 16 10.068 -4.325 -9.901 1.00 10.00 H new ATOM 0 HE22 GLN A 16 10.833 -4.268 -11.493 1.00 10.00 H new ATOM 265 N GLN A 17 6.266 1.313 -8.657 1.00 10.00 N ATOM 266 CA GLN A 17 5.425 2.403 -9.178 1.00 10.00 C ATOM 267 C GLN A 17 4.449 2.965 -8.135 1.00 10.00 C ATOM 268 O GLN A 17 4.427 4.174 -7.926 1.00 10.00 O ATOM 269 CB GLN A 17 4.644 1.892 -10.403 1.00 10.00 C ATOM 270 CG GLN A 17 5.570 1.444 -11.546 1.00 10.00 C ATOM 271 CD GLN A 17 4.783 0.921 -12.745 1.00 10.00 C ATOM 272 OE1 GLN A 17 4.217 1.669 -13.533 1.00 10.00 O ATOM 273 NE2 GLN A 17 4.712 -0.380 -12.927 1.00 10.00 N ATOM 0 H GLN A 17 5.727 0.585 -8.187 1.00 10.00 H new ATOM 0 HA GLN A 17 6.088 3.223 -9.454 1.00 10.00 H new ATOM 0 HB2 GLN A 17 4.011 1.057 -10.104 1.00 10.00 H new ATOM 0 HB3 GLN A 17 3.983 2.680 -10.763 1.00 10.00 H new ATOM 0 HG2 GLN A 17 6.193 2.282 -11.858 1.00 10.00 H new ATOM 0 HG3 GLN A 17 6.242 0.665 -11.185 1.00 10.00 H new ATOM 0 HE21 GLN A 17 5.179 -1.012 -12.277 1.00 10.00 H new ATOM 0 HE22 GLN A 17 4.190 -0.757 -13.718 1.00 10.00 H new ATOM 282 N MET A 18 3.678 2.127 -7.434 1.00 10.00 N ATOM 283 CA MET A 18 2.644 2.572 -6.492 1.00 10.00 C ATOM 284 C MET A 18 3.186 3.405 -5.323 1.00 10.00 C ATOM 285 O MET A 18 2.545 4.358 -4.890 1.00 10.00 O ATOM 286 CB MET A 18 1.834 1.355 -6.026 1.00 10.00 C ATOM 287 CG MET A 18 2.596 0.332 -5.163 1.00 10.00 C ATOM 288 SD MET A 18 1.603 -1.130 -4.744 1.00 10.00 S ATOM 289 CE MET A 18 2.742 -2.013 -3.648 1.00 10.00 C ATOM 0 H MET A 18 3.754 1.112 -7.505 1.00 10.00 H new ATOM 0 HA MET A 18 1.984 3.261 -7.020 1.00 10.00 H new ATOM 0 HB2 MET A 18 0.974 1.711 -5.459 1.00 10.00 H new ATOM 0 HB3 MET A 18 1.446 0.842 -6.906 1.00 10.00 H new ATOM 0 HG2 MET A 18 3.493 0.014 -5.695 1.00 10.00 H new ATOM 0 HG3 MET A 18 2.925 0.816 -4.243 1.00 10.00 H new ATOM 0 HE1 MET A 18 2.205 -2.805 -3.127 1.00 10.00 H new ATOM 0 HE2 MET A 18 3.549 -2.449 -4.237 1.00 10.00 H new ATOM 0 HE3 MET A 18 3.159 -1.317 -2.920 1.00 10.00 H new ATOM 299 N ARG A 19 4.411 3.119 -4.869 1.00 10.00 N ATOM 300 CA ARG A 19 5.103 3.885 -3.817 1.00 10.00 C ATOM 301 C ARG A 19 5.491 5.292 -4.267 1.00 10.00 C ATOM 302 O ARG A 19 5.427 6.218 -3.464 1.00 10.00 O ATOM 303 CB ARG A 19 6.350 3.113 -3.362 1.00 10.00 C ATOM 304 CG ARG A 19 5.986 1.693 -2.907 1.00 10.00 C ATOM 305 CD ARG A 19 7.167 1.040 -2.170 1.00 10.00 C ATOM 306 NE ARG A 19 8.117 0.458 -3.133 1.00 10.00 N ATOM 307 CZ ARG A 19 9.436 0.437 -3.115 1.00 10.00 C ATOM 308 NH1 ARG A 19 10.164 0.966 -2.181 1.00 10.00 N ATOM 309 NH2 ARG A 19 10.066 -0.134 -4.097 1.00 10.00 N ATOM 0 H ARG A 19 4.961 2.337 -5.225 1.00 10.00 H new ATOM 0 HA ARG A 19 4.407 4.003 -2.986 1.00 10.00 H new ATOM 0 HB2 ARG A 19 7.069 3.063 -4.180 1.00 10.00 H new ATOM 0 HB3 ARG A 19 6.834 3.647 -2.544 1.00 10.00 H new ATOM 0 HG2 ARG A 19 5.116 1.727 -2.251 1.00 10.00 H new ATOM 0 HG3 ARG A 19 5.711 1.088 -3.771 1.00 10.00 H new ATOM 0 HD2 ARG A 19 7.674 1.782 -1.553 1.00 10.00 H new ATOM 0 HD3 ARG A 19 6.800 0.264 -1.498 1.00 10.00 H new ATOM 0 HE ARG A 19 7.689 0.001 -3.938 1.00 10.00 H new ATOM 0 HH11 ARG A 19 9.719 1.437 -1.393 1.00 10.00 H new ATOM 0 HH12 ARG A 19 11.181 0.911 -2.234 1.00 10.00 H new ATOM 0 HH21 ARG A 19 9.541 -0.555 -4.863 1.00 10.00 H new ATOM 0 HH22 ARG A 19 11.086 -0.161 -4.102 1.00 10.00 H new ATOM 323 N GLN A 20 5.801 5.472 -5.552 1.00 10.00 N ATOM 324 CA GLN A 20 6.065 6.799 -6.145 1.00 10.00 C ATOM 325 C GLN A 20 4.859 7.734 -6.005 1.00 10.00 C ATOM 326 O GLN A 20 5.016 8.947 -5.877 1.00 10.00 O ATOM 327 CB GLN A 20 6.404 6.722 -7.644 1.00 10.00 C ATOM 328 CG GLN A 20 7.603 5.832 -7.998 1.00 10.00 C ATOM 329 CD GLN A 20 8.018 5.974 -9.467 1.00 10.00 C ATOM 330 OE1 GLN A 20 8.070 7.059 -10.034 1.00 10.00 O ATOM 331 NE2 GLN A 20 8.337 4.897 -10.153 1.00 10.00 N ATOM 0 H GLN A 20 5.878 4.704 -6.219 1.00 10.00 H new ATOM 0 HA GLN A 20 6.921 7.187 -5.592 1.00 10.00 H new ATOM 0 HB2 GLN A 20 5.529 6.355 -8.180 1.00 10.00 H new ATOM 0 HB3 GLN A 20 6.601 7.730 -8.008 1.00 10.00 H new ATOM 0 HG2 GLN A 20 8.446 6.091 -7.358 1.00 10.00 H new ATOM 0 HG3 GLN A 20 7.354 4.791 -7.792 1.00 10.00 H new ATOM 0 HE21 GLN A 20 8.303 3.980 -9.708 1.00 10.00 H new ATOM 0 HE22 GLN A 20 8.618 4.979 -11.130 1.00 10.00 H new ATOM 340 N ILE A 21 3.650 7.170 -6.031 1.00 10.00 N ATOM 341 CA ILE A 21 2.389 7.900 -5.890 1.00 10.00 C ATOM 342 C ILE A 21 2.254 8.416 -4.449 1.00 10.00 C ATOM 343 O ILE A 21 1.997 9.596 -4.213 1.00 10.00 O ATOM 344 CB ILE A 21 1.193 6.992 -6.286 1.00 10.00 C ATOM 345 CG1 ILE A 21 1.497 6.210 -7.586 1.00 10.00 C ATOM 346 CG2 ILE A 21 -0.071 7.856 -6.423 1.00 10.00 C ATOM 347 CD1 ILE A 21 0.364 5.329 -8.125 1.00 10.00 C ATOM 0 H ILE A 21 3.518 6.166 -6.154 1.00 10.00 H new ATOM 0 HA ILE A 21 2.385 8.758 -6.563 1.00 10.00 H new ATOM 0 HB ILE A 21 1.026 6.250 -5.506 1.00 10.00 H new ATOM 0 HG12 ILE A 21 1.773 6.926 -8.360 1.00 10.00 H new ATOM 0 HG13 ILE A 21 2.368 5.579 -7.411 1.00 10.00 H new ATOM 0 HG21 ILE A 21 -0.915 7.225 -6.701 1.00 10.00 H new ATOM 0 HG22 ILE A 21 -0.282 8.346 -5.472 1.00 10.00 H new ATOM 0 HG23 ILE A 21 0.086 8.611 -7.193 1.00 10.00 H new ATOM 0 HD11 ILE A 21 0.693 4.831 -9.037 1.00 10.00 H new ATOM 0 HD12 ILE A 21 0.099 4.580 -7.379 1.00 10.00 H new ATOM 0 HD13 ILE A 21 -0.506 5.948 -8.343 1.00 10.00 H new ATOM 359 N ILE A 22 2.512 7.536 -3.477 1.00 10.00 N ATOM 360 CA ILE A 22 2.394 7.821 -2.033 1.00 10.00 C ATOM 361 C ILE A 22 3.492 8.784 -1.552 1.00 10.00 C ATOM 362 O ILE A 22 3.248 9.644 -0.709 1.00 10.00 O ATOM 363 CB ILE A 22 2.402 6.505 -1.221 1.00 10.00 C ATOM 364 CG1 ILE A 22 1.392 5.449 -1.729 1.00 10.00 C ATOM 365 CG2 ILE A 22 2.117 6.759 0.269 1.00 10.00 C ATOM 366 CD1 ILE A 22 -0.001 5.989 -2.076 1.00 10.00 C ATOM 0 H ILE A 22 2.816 6.582 -3.671 1.00 10.00 H new ATOM 0 HA ILE A 22 1.439 8.320 -1.866 1.00 10.00 H new ATOM 0 HB ILE A 22 3.408 6.107 -1.358 1.00 10.00 H new ATOM 0 HG12 ILE A 22 1.808 4.968 -2.614 1.00 10.00 H new ATOM 0 HG13 ILE A 22 1.285 4.677 -0.967 1.00 10.00 H new ATOM 0 HG21 ILE A 22 2.130 5.812 0.809 1.00 10.00 H new ATOM 0 HG22 ILE A 22 2.881 7.421 0.678 1.00 10.00 H new ATOM 0 HG23 ILE A 22 1.138 7.225 0.378 1.00 10.00 H new ATOM 0 HD11 ILE A 22 -0.633 5.171 -2.422 1.00 10.00 H new ATOM 0 HD12 ILE A 22 -0.447 6.442 -1.190 1.00 10.00 H new ATOM 0 HD13 ILE A 22 0.085 6.738 -2.863 1.00 10.00 H new ATOM 378 N GLN A 23 4.682 8.706 -2.151 1.00 10.00 N ATOM 379 CA GLN A 23 5.817 9.619 -1.950 1.00 10.00 C ATOM 380 C GLN A 23 5.559 11.081 -2.400 1.00 10.00 C ATOM 381 O GLN A 23 6.407 11.948 -2.176 1.00 10.00 O ATOM 382 CB GLN A 23 7.033 9.011 -2.673 1.00 10.00 C ATOM 383 CG GLN A 23 7.645 7.843 -1.874 1.00 10.00 C ATOM 384 CD GLN A 23 8.659 7.015 -2.669 1.00 10.00 C ATOM 385 OE1 GLN A 23 9.152 7.390 -3.728 1.00 10.00 O ATOM 386 NE2 GLN A 23 9.015 5.846 -2.185 1.00 10.00 N ATOM 0 H GLN A 23 4.894 7.969 -2.823 1.00 10.00 H new ATOM 0 HA GLN A 23 5.995 9.707 -0.878 1.00 10.00 H new ATOM 0 HB2 GLN A 23 6.731 8.659 -3.659 1.00 10.00 H new ATOM 0 HB3 GLN A 23 7.788 9.782 -2.827 1.00 10.00 H new ATOM 0 HG2 GLN A 23 8.132 8.240 -0.984 1.00 10.00 H new ATOM 0 HG3 GLN A 23 6.843 7.188 -1.533 1.00 10.00 H new ATOM 0 HE21 GLN A 23 8.617 5.515 -1.306 1.00 10.00 H new ATOM 0 HE22 GLN A 23 9.689 5.269 -2.688 1.00 10.00 H new ATOM 395 N GLN A 24 4.394 11.374 -2.995 1.00 10.00 N ATOM 396 CA GLN A 24 3.963 12.718 -3.435 1.00 10.00 C ATOM 397 C GLN A 24 2.579 13.075 -2.874 1.00 10.00 C ATOM 398 O GLN A 24 2.321 14.223 -2.507 1.00 10.00 O ATOM 399 CB GLN A 24 3.905 12.782 -4.971 1.00 10.00 C ATOM 400 CG GLN A 24 5.220 12.368 -5.627 1.00 10.00 C ATOM 401 CD GLN A 24 5.120 12.338 -7.150 1.00 10.00 C ATOM 402 OE1 GLN A 24 5.118 13.359 -7.828 1.00 10.00 O ATOM 403 NE2 GLN A 24 5.029 11.167 -7.744 1.00 10.00 N ATOM 0 H GLN A 24 3.696 10.657 -3.193 1.00 10.00 H new ATOM 0 HA GLN A 24 4.693 13.434 -3.057 1.00 10.00 H new ATOM 0 HB2 GLN A 24 3.105 12.133 -5.328 1.00 10.00 H new ATOM 0 HB3 GLN A 24 3.653 13.797 -5.279 1.00 10.00 H new ATOM 0 HG2 GLN A 24 6.007 13.062 -5.330 1.00 10.00 H new ATOM 0 HG3 GLN A 24 5.511 11.382 -5.264 1.00 10.00 H new ATOM 0 HE21 GLN A 24 5.030 10.312 -7.188 1.00 10.00 H new ATOM 0 HE22 GLN A 24 4.958 11.115 -8.760 1.00 10.00 H new ATOM 412 N ASN A 25 1.715 12.065 -2.758 1.00 10.00 N ATOM 413 CA ASN A 25 0.382 12.136 -2.155 1.00 10.00 C ATOM 414 C ASN A 25 0.183 11.032 -1.094 1.00 10.00 C ATOM 415 O ASN A 25 -0.458 10.013 -1.369 1.00 10.00 O ATOM 416 CB ASN A 25 -0.696 12.131 -3.257 1.00 10.00 C ATOM 417 CG ASN A 25 -1.007 13.532 -3.744 1.00 10.00 C ATOM 418 OD1 ASN A 25 -0.654 13.939 -4.842 1.00 10.00 O ATOM 419 ND2 ASN A 25 -1.684 14.313 -2.930 1.00 10.00 N ATOM 0 H ASN A 25 1.936 11.129 -3.099 1.00 10.00 H new ATOM 0 HA ASN A 25 0.281 13.078 -1.615 1.00 10.00 H new ATOM 0 HB2 ASN A 25 -0.357 11.522 -4.095 1.00 10.00 H new ATOM 0 HB3 ASN A 25 -1.606 11.669 -2.874 1.00 10.00 H new ATOM 0 HD21 ASN A 25 -1.918 15.265 -3.213 1.00 10.00 H new ATOM 0 HD22 ASN A 25 -1.975 13.967 -2.016 1.00 10.00 H new ATOM 426 N PRO A 26 0.695 11.218 0.140 1.00 10.00 N ATOM 427 CA PRO A 26 0.497 10.267 1.238 1.00 10.00 C ATOM 428 C PRO A 26 -0.976 10.131 1.659 1.00 10.00 C ATOM 429 O PRO A 26 -1.382 9.093 2.184 1.00 10.00 O ATOM 430 CB PRO A 26 1.386 10.772 2.377 1.00 10.00 C ATOM 431 CG PRO A 26 1.484 12.271 2.118 1.00 10.00 C ATOM 432 CD PRO A 26 1.488 12.354 0.597 1.00 10.00 C ATOM 0 HA PRO A 26 0.771 9.257 0.933 1.00 10.00 H new ATOM 0 HB2 PRO A 26 0.946 10.562 3.352 1.00 10.00 H new ATOM 0 HB3 PRO A 26 2.367 10.297 2.360 1.00 10.00 H new ATOM 0 HG2 PRO A 26 0.642 12.811 2.550 1.00 10.00 H new ATOM 0 HG3 PRO A 26 2.390 12.697 2.548 1.00 10.00 H new ATOM 0 HD2 PRO A 26 1.058 13.295 0.255 1.00 10.00 H new ATOM 0 HD3 PRO A 26 2.504 12.306 0.204 1.00 10.00 H new ATOM 440 N SER A 27 -1.805 11.136 1.351 1.00 10.00 N ATOM 441 CA SER A 27 -3.272 11.099 1.439 1.00 10.00 C ATOM 442 C SER A 27 -3.936 9.973 0.626 1.00 10.00 C ATOM 443 O SER A 27 -5.077 9.606 0.915 1.00 10.00 O ATOM 444 CB SER A 27 -3.836 12.456 0.997 1.00 10.00 C ATOM 445 OG SER A 27 -3.326 12.837 -0.277 1.00 10.00 O ATOM 0 H SER A 27 -1.458 12.036 1.019 1.00 10.00 H new ATOM 0 HA SER A 27 -3.509 10.887 2.482 1.00 10.00 H new ATOM 0 HB2 SER A 27 -4.924 12.404 0.955 1.00 10.00 H new ATOM 0 HB3 SER A 27 -3.581 13.216 1.735 1.00 10.00 H new ATOM 0 HG SER A 27 -3.703 13.704 -0.534 1.00 10.00 H new ATOM 451 N LEU A 28 -3.229 9.385 -0.349 1.00 10.00 N ATOM 452 CA LEU A 28 -3.705 8.276 -1.184 1.00 10.00 C ATOM 453 C LEU A 28 -3.157 6.900 -0.758 1.00 10.00 C ATOM 454 O LEU A 28 -3.411 5.914 -1.445 1.00 10.00 O ATOM 455 CB LEU A 28 -3.403 8.573 -2.666 1.00 10.00 C ATOM 456 CG LEU A 28 -4.073 9.839 -3.233 1.00 10.00 C ATOM 457 CD1 LEU A 28 -3.772 9.916 -4.730 1.00 10.00 C ATOM 458 CD2 LEU A 28 -5.594 9.857 -3.064 1.00 10.00 C ATOM 0 H LEU A 28 -2.281 9.678 -0.585 1.00 10.00 H new ATOM 0 HA LEU A 28 -4.783 8.208 -1.041 1.00 10.00 H new ATOM 0 HB2 LEU A 28 -2.324 8.667 -2.788 1.00 10.00 H new ATOM 0 HB3 LEU A 28 -3.718 7.717 -3.263 1.00 10.00 H new ATOM 0 HG LEU A 28 -3.670 10.685 -2.676 1.00 10.00 H new ATOM 0 HD11 LEU A 28 -4.239 10.807 -5.150 1.00 10.00 H new ATOM 0 HD12 LEU A 28 -2.694 9.965 -4.882 1.00 10.00 H new ATOM 0 HD13 LEU A 28 -4.168 9.031 -5.227 1.00 10.00 H new ATOM 0 HD21 LEU A 28 -5.996 10.778 -3.486 1.00 10.00 H new ATOM 0 HD22 LEU A 28 -6.028 9.001 -3.581 1.00 10.00 H new ATOM 0 HD23 LEU A 28 -5.843 9.805 -2.004 1.00 10.00 H new ATOM 470 N LEU A 29 -2.449 6.789 0.374 1.00 10.00 N ATOM 471 CA LEU A 29 -2.103 5.490 0.972 1.00 10.00 C ATOM 472 C LEU A 29 -3.345 4.598 1.219 1.00 10.00 C ATOM 473 O LEU A 29 -3.374 3.480 0.698 1.00 10.00 O ATOM 474 CB LEU A 29 -1.243 5.727 2.229 1.00 10.00 C ATOM 475 CG LEU A 29 -0.861 4.458 3.014 1.00 10.00 C ATOM 476 CD1 LEU A 29 -0.187 3.407 2.135 1.00 10.00 C ATOM 477 CD2 LEU A 29 0.096 4.818 4.150 1.00 10.00 C ATOM 0 H LEU A 29 -2.101 7.591 0.899 1.00 10.00 H new ATOM 0 HA LEU A 29 -1.506 4.916 0.264 1.00 10.00 H new ATOM 0 HB2 LEU A 29 -0.328 6.240 1.932 1.00 10.00 H new ATOM 0 HB3 LEU A 29 -1.782 6.399 2.897 1.00 10.00 H new ATOM 0 HG LEU A 29 -1.789 4.038 3.401 1.00 10.00 H new ATOM 0 HD11 LEU A 29 0.061 2.533 2.738 1.00 10.00 H new ATOM 0 HD12 LEU A 29 -0.865 3.114 1.333 1.00 10.00 H new ATOM 0 HD13 LEU A 29 0.725 3.822 1.705 1.00 10.00 H new ATOM 0 HD21 LEU A 29 0.362 3.916 4.701 1.00 10.00 H new ATOM 0 HD22 LEU A 29 0.998 5.270 3.737 1.00 10.00 H new ATOM 0 HD23 LEU A 29 -0.388 5.525 4.823 1.00 10.00 H new ATOM 489 N PRO A 30 -4.411 5.080 1.897 1.00 10.00 N ATOM 490 CA PRO A 30 -5.705 4.390 1.964 1.00 10.00 C ATOM 491 C PRO A 30 -6.227 3.945 0.598 1.00 10.00 C ATOM 492 O PRO A 30 -6.653 2.807 0.397 1.00 10.00 O ATOM 493 CB PRO A 30 -6.681 5.404 2.571 1.00 10.00 C ATOM 494 CG PRO A 30 -5.828 6.443 3.282 1.00 10.00 C ATOM 495 CD PRO A 30 -4.419 6.283 2.717 1.00 10.00 C ATOM 0 HA PRO A 30 -5.600 3.479 2.553 1.00 10.00 H new ATOM 0 HB2 PRO A 30 -7.293 5.867 1.797 1.00 10.00 H new ATOM 0 HB3 PRO A 30 -7.363 4.918 3.268 1.00 10.00 H new ATOM 0 HG2 PRO A 30 -6.208 7.449 3.104 1.00 10.00 H new ATOM 0 HG3 PRO A 30 -5.837 6.285 4.360 1.00 10.00 H new ATOM 0 HD2 PRO A 30 -4.143 7.154 2.123 1.00 10.00 H new ATOM 0 HD3 PRO A 30 -3.689 6.203 3.523 1.00 10.00 H new ATOM 503 N ALA A 31 -6.145 4.867 -0.357 1.00 10.00 N ATOM 504 CA ALA A 31 -6.585 4.686 -1.728 1.00 10.00 C ATOM 505 C ALA A 31 -5.704 3.733 -2.563 1.00 10.00 C ATOM 506 O ALA A 31 -6.101 3.376 -3.673 1.00 10.00 O ATOM 507 CB ALA A 31 -6.709 6.066 -2.362 1.00 10.00 C ATOM 0 H ALA A 31 -5.755 5.794 -0.186 1.00 10.00 H new ATOM 0 HA ALA A 31 -7.552 4.183 -1.713 1.00 10.00 H new ATOM 0 HB1 ALA A 31 -7.039 5.963 -3.396 1.00 10.00 H new ATOM 0 HB2 ALA A 31 -7.436 6.658 -1.806 1.00 10.00 H new ATOM 0 HB3 ALA A 31 -5.741 6.566 -2.338 1.00 10.00 H new ATOM 513 N LEU A 32 -4.557 3.268 -2.048 1.00 10.00 N ATOM 514 CA LEU A 32 -3.743 2.225 -2.672 1.00 10.00 C ATOM 515 C LEU A 32 -3.982 0.887 -1.975 1.00 10.00 C ATOM 516 O LEU A 32 -4.133 -0.130 -2.642 1.00 10.00 O ATOM 517 CB LEU A 32 -2.272 2.637 -2.565 1.00 10.00 C ATOM 518 CG LEU A 32 -1.248 1.598 -3.052 1.00 10.00 C ATOM 519 CD1 LEU A 32 -1.507 1.189 -4.503 1.00 10.00 C ATOM 520 CD2 LEU A 32 0.163 2.177 -2.895 1.00 10.00 C ATOM 0 H LEU A 32 -4.166 3.614 -1.172 1.00 10.00 H new ATOM 0 HA LEU A 32 -4.016 2.108 -3.721 1.00 10.00 H new ATOM 0 HB2 LEU A 32 -2.129 3.555 -3.135 1.00 10.00 H new ATOM 0 HB3 LEU A 32 -2.055 2.872 -1.523 1.00 10.00 H new ATOM 0 HG LEU A 32 -1.346 0.698 -2.445 1.00 10.00 H new ATOM 0 HD11 LEU A 32 -0.764 0.454 -4.812 1.00 10.00 H new ATOM 0 HD12 LEU A 32 -2.503 0.755 -4.586 1.00 10.00 H new ATOM 0 HD13 LEU A 32 -1.439 2.066 -5.146 1.00 10.00 H new ATOM 0 HD21 LEU A 32 0.896 1.447 -3.238 1.00 10.00 H new ATOM 0 HD22 LEU A 32 0.251 3.087 -3.489 1.00 10.00 H new ATOM 0 HD23 LEU A 32 0.346 2.410 -1.846 1.00 10.00 H new ATOM 532 N LEU A 33 -4.104 0.894 -0.648 1.00 10.00 N ATOM 533 CA LEU A 33 -4.503 -0.274 0.138 1.00 10.00 C ATOM 534 C LEU A 33 -5.858 -0.823 -0.333 1.00 10.00 C ATOM 535 O LEU A 33 -5.994 -2.032 -0.524 1.00 10.00 O ATOM 536 CB LEU A 33 -4.519 0.120 1.621 1.00 10.00 C ATOM 537 CG LEU A 33 -3.116 0.443 2.177 1.00 10.00 C ATOM 538 CD1 LEU A 33 -3.238 1.384 3.371 1.00 10.00 C ATOM 539 CD2 LEU A 33 -2.379 -0.824 2.608 1.00 10.00 C ATOM 0 H LEU A 33 -3.926 1.723 -0.080 1.00 10.00 H new ATOM 0 HA LEU A 33 -3.785 -1.082 -0.004 1.00 10.00 H new ATOM 0 HB2 LEU A 33 -5.164 0.988 1.753 1.00 10.00 H new ATOM 0 HB3 LEU A 33 -4.955 -0.693 2.202 1.00 10.00 H new ATOM 0 HG LEU A 33 -2.544 0.919 1.381 1.00 10.00 H new ATOM 0 HD11 LEU A 33 -2.245 1.609 3.760 1.00 10.00 H new ATOM 0 HD12 LEU A 33 -3.723 2.308 3.058 1.00 10.00 H new ATOM 0 HD13 LEU A 33 -3.833 0.908 4.150 1.00 10.00 H new ATOM 0 HD21 LEU A 33 -1.395 -0.559 2.994 1.00 10.00 H new ATOM 0 HD22 LEU A 33 -2.950 -1.330 3.386 1.00 10.00 H new ATOM 0 HD23 LEU A 33 -2.266 -1.488 1.751 1.00 10.00 H new ATOM 551 N GLN A 34 -6.836 0.044 -0.634 1.00 10.00 N ATOM 552 CA GLN A 34 -8.097 -0.408 -1.237 1.00 10.00 C ATOM 553 C GLN A 34 -7.910 -0.975 -2.657 1.00 10.00 C ATOM 554 O GLN A 34 -8.635 -1.896 -3.034 1.00 10.00 O ATOM 555 CB GLN A 34 -9.169 0.696 -1.185 1.00 10.00 C ATOM 556 CG GLN A 34 -9.010 1.780 -2.264 1.00 10.00 C ATOM 557 CD GLN A 34 -9.986 2.951 -2.123 1.00 10.00 C ATOM 558 OE1 GLN A 34 -10.774 3.065 -1.192 1.00 10.00 O ATOM 559 NE2 GLN A 34 -9.971 3.880 -3.057 1.00 10.00 N ATOM 0 H GLN A 34 -6.779 1.049 -0.472 1.00 10.00 H new ATOM 0 HA GLN A 34 -8.456 -1.240 -0.632 1.00 10.00 H new ATOM 0 HB2 GLN A 34 -10.152 0.237 -1.289 1.00 10.00 H new ATOM 0 HB3 GLN A 34 -9.140 1.169 -0.203 1.00 10.00 H new ATOM 0 HG2 GLN A 34 -7.991 2.165 -2.230 1.00 10.00 H new ATOM 0 HG3 GLN A 34 -9.146 1.324 -3.245 1.00 10.00 H new ATOM 0 HE21 GLN A 34 -9.323 3.805 -3.841 1.00 10.00 H new ATOM 0 HE22 GLN A 34 -10.608 4.675 -2.996 1.00 10.00 H new ATOM 568 N GLN A 35 -6.933 -0.486 -3.442 1.00 10.00 N ATOM 569 CA GLN A 35 -6.687 -1.035 -4.788 1.00 10.00 C ATOM 570 C GLN A 35 -5.979 -2.392 -4.736 1.00 10.00 C ATOM 571 O GLN A 35 -6.336 -3.307 -5.479 1.00 10.00 O ATOM 572 CB GLN A 35 -5.896 -0.045 -5.658 1.00 10.00 C ATOM 573 CG GLN A 35 -6.775 1.123 -6.122 1.00 10.00 C ATOM 574 CD GLN A 35 -5.996 2.102 -7.000 1.00 10.00 C ATOM 575 OE1 GLN A 35 -5.811 1.903 -8.195 1.00 10.00 O ATOM 576 NE2 GLN A 35 -5.511 3.193 -6.450 1.00 10.00 N ATOM 0 H GLN A 35 -6.310 0.276 -3.174 1.00 10.00 H new ATOM 0 HA GLN A 35 -7.663 -1.192 -5.247 1.00 10.00 H new ATOM 0 HB2 GLN A 35 -5.047 0.339 -5.093 1.00 10.00 H new ATOM 0 HB3 GLN A 35 -5.492 -0.565 -6.527 1.00 10.00 H new ATOM 0 HG2 GLN A 35 -7.630 0.737 -6.677 1.00 10.00 H new ATOM 0 HG3 GLN A 35 -7.170 1.649 -5.253 1.00 10.00 H new ATOM 0 HE21 GLN A 35 -5.657 3.372 -5.456 1.00 10.00 H new ATOM 0 HE22 GLN A 35 -4.988 3.861 -7.017 1.00 10.00 H new ATOM 585 N ILE A 36 -5.054 -2.570 -3.790 1.00 10.00 N ATOM 586 CA ILE A 36 -4.485 -3.876 -3.448 1.00 10.00 C ATOM 587 C ILE A 36 -5.612 -4.830 -3.018 1.00 10.00 C ATOM 588 O ILE A 36 -5.652 -5.955 -3.496 1.00 10.00 O ATOM 589 CB ILE A 36 -3.374 -3.721 -2.389 1.00 10.00 C ATOM 590 CG1 ILE A 36 -2.209 -2.866 -2.946 1.00 10.00 C ATOM 591 CG2 ILE A 36 -2.824 -5.099 -1.962 1.00 10.00 C ATOM 592 CD1 ILE A 36 -1.270 -2.351 -1.854 1.00 10.00 C ATOM 0 H ILE A 36 -4.675 -1.804 -3.234 1.00 10.00 H new ATOM 0 HA ILE A 36 -4.007 -4.319 -4.322 1.00 10.00 H new ATOM 0 HB ILE A 36 -3.811 -3.225 -1.523 1.00 10.00 H new ATOM 0 HG12 ILE A 36 -1.637 -3.461 -3.658 1.00 10.00 H new ATOM 0 HG13 ILE A 36 -2.618 -2.018 -3.495 1.00 10.00 H new ATOM 0 HG21 ILE A 36 -2.042 -4.963 -1.215 1.00 10.00 H new ATOM 0 HG22 ILE A 36 -3.631 -5.697 -1.538 1.00 10.00 H new ATOM 0 HG23 ILE A 36 -2.410 -5.611 -2.831 1.00 10.00 H new ATOM 0 HD11 ILE A 36 -0.475 -1.759 -2.307 1.00 10.00 H new ATOM 0 HD12 ILE A 36 -1.831 -1.731 -1.155 1.00 10.00 H new ATOM 0 HD13 ILE A 36 -0.834 -3.196 -1.321 1.00 10.00 H new ATOM 604 N GLY A 37 -6.595 -4.386 -2.224 1.00 10.00 N ATOM 605 CA GLY A 37 -7.780 -5.183 -1.876 1.00 10.00 C ATOM 606 C GLY A 37 -8.657 -5.612 -3.064 1.00 10.00 C ATOM 607 O GLY A 37 -9.242 -6.696 -3.023 1.00 10.00 O ATOM 0 H GLY A 37 -6.591 -3.457 -1.802 1.00 10.00 H new ATOM 0 HA2 GLY A 37 -7.453 -6.077 -1.346 1.00 10.00 H new ATOM 0 HA3 GLY A 37 -8.393 -4.608 -1.182 1.00 10.00 H new ATOM 611 N ARG A 38 -8.729 -4.810 -4.138 1.00 10.00 N ATOM 612 CA ARG A 38 -9.432 -5.166 -5.389 1.00 10.00 C ATOM 613 C ARG A 38 -8.659 -6.166 -6.259 1.00 10.00 C ATOM 614 O ARG A 38 -9.274 -7.047 -6.862 1.00 10.00 O ATOM 615 CB ARG A 38 -9.755 -3.899 -6.200 1.00 10.00 C ATOM 616 CG ARG A 38 -10.829 -3.011 -5.552 1.00 10.00 C ATOM 617 CD ARG A 38 -12.222 -3.658 -5.506 1.00 10.00 C ATOM 618 NE ARG A 38 -13.232 -2.723 -4.969 1.00 10.00 N ATOM 619 CZ ARG A 38 -13.929 -1.819 -5.636 1.00 10.00 C ATOM 620 NH1 ARG A 38 -13.797 -1.642 -6.922 1.00 10.00 N ATOM 621 NH2 ARG A 38 -14.788 -1.062 -5.015 1.00 10.00 N ATOM 0 H ARG A 38 -8.298 -3.886 -4.166 1.00 10.00 H new ATOM 0 HA ARG A 38 -10.356 -5.662 -5.091 1.00 10.00 H new ATOM 0 HB2 ARG A 38 -8.842 -3.317 -6.327 1.00 10.00 H new ATOM 0 HB3 ARG A 38 -10.089 -4.190 -7.196 1.00 10.00 H new ATOM 0 HG2 ARG A 38 -10.519 -2.764 -4.536 1.00 10.00 H new ATOM 0 HG3 ARG A 38 -10.892 -2.073 -6.103 1.00 10.00 H new ATOM 0 HD2 ARG A 38 -12.512 -3.973 -6.508 1.00 10.00 H new ATOM 0 HD3 ARG A 38 -12.188 -4.555 -4.887 1.00 10.00 H new ATOM 0 HE ARG A 38 -13.413 -2.782 -3.967 1.00 10.00 H new ATOM 0 HH11 ARG A 38 -13.137 -2.212 -7.450 1.00 10.00 H new ATOM 0 HH12 ARG A 38 -14.354 -0.933 -7.399 1.00 10.00 H new ATOM 0 HH21 ARG A 38 -14.925 -1.165 -4.010 1.00 10.00 H new ATOM 0 HH22 ARG A 38 -15.323 -0.366 -5.534 1.00 10.00 H new ATOM 635 N GLU A 39 -7.333 -6.051 -6.333 1.00 10.00 N ATOM 636 CA GLU A 39 -6.478 -6.828 -7.235 1.00 10.00 C ATOM 637 C GLU A 39 -5.898 -8.106 -6.594 1.00 10.00 C ATOM 638 O GLU A 39 -5.795 -9.141 -7.254 1.00 10.00 O ATOM 639 CB GLU A 39 -5.333 -5.906 -7.671 1.00 10.00 C ATOM 640 CG GLU A 39 -5.786 -4.841 -8.678 1.00 10.00 C ATOM 641 CD GLU A 39 -4.602 -3.972 -9.144 1.00 10.00 C ATOM 642 OE1 GLU A 39 -3.733 -4.480 -9.896 1.00 10.00 O ATOM 643 OE2 GLU A 39 -4.536 -2.771 -8.785 1.00 10.00 O ATOM 0 H GLU A 39 -6.808 -5.397 -5.752 1.00 10.00 H new ATOM 0 HA GLU A 39 -7.084 -7.169 -8.074 1.00 10.00 H new ATOM 0 HB2 GLU A 39 -4.912 -5.416 -6.793 1.00 10.00 H new ATOM 0 HB3 GLU A 39 -4.537 -6.505 -8.114 1.00 10.00 H new ATOM 0 HG2 GLU A 39 -6.246 -5.325 -9.540 1.00 10.00 H new ATOM 0 HG3 GLU A 39 -6.548 -4.208 -8.223 1.00 10.00 H new ATOM 650 N ASN A 40 -5.548 -8.036 -5.308 1.00 10.00 N ATOM 651 CA ASN A 40 -4.928 -9.076 -4.483 1.00 10.00 C ATOM 652 C ASN A 40 -5.383 -8.929 -3.008 1.00 10.00 C ATOM 653 O ASN A 40 -4.597 -8.491 -2.160 1.00 10.00 O ATOM 654 CB ASN A 40 -3.391 -8.966 -4.552 1.00 10.00 C ATOM 655 CG ASN A 40 -2.709 -9.537 -5.774 1.00 10.00 C ATOM 656 OD1 ASN A 40 -3.126 -10.511 -6.383 1.00 10.00 O ATOM 657 ND2 ASN A 40 -1.555 -9.001 -6.094 1.00 10.00 N ATOM 0 H ASN A 40 -5.703 -7.181 -4.773 1.00 10.00 H new ATOM 0 HA ASN A 40 -5.239 -10.049 -4.864 1.00 10.00 H new ATOM 0 HB2 ASN A 40 -3.125 -7.912 -4.479 1.00 10.00 H new ATOM 0 HB3 ASN A 40 -2.978 -9.461 -3.673 1.00 10.00 H new ATOM 0 HD21 ASN A 40 -1.002 -9.397 -6.854 1.00 10.00 H new ATOM 0 HD22 ASN A 40 -1.211 -8.188 -5.583 1.00 10.00 H new ATOM 664 N PRO A 41 -6.619 -9.318 -2.641 1.00 10.00 N ATOM 665 CA PRO A 41 -7.068 -9.298 -1.244 1.00 10.00 C ATOM 666 C PRO A 41 -6.181 -10.130 -0.295 1.00 10.00 C ATOM 667 O PRO A 41 -6.164 -9.884 0.910 1.00 10.00 O ATOM 668 CB PRO A 41 -8.524 -9.773 -1.275 1.00 10.00 C ATOM 669 CG PRO A 41 -8.608 -10.594 -2.557 1.00 10.00 C ATOM 670 CD PRO A 41 -7.668 -9.847 -3.499 1.00 10.00 C ATOM 0 HA PRO A 41 -6.987 -8.294 -0.829 1.00 10.00 H new ATOM 0 HB2 PRO A 41 -8.768 -10.373 -0.398 1.00 10.00 H new ATOM 0 HB3 PRO A 41 -9.219 -8.933 -1.291 1.00 10.00 H new ATOM 0 HG2 PRO A 41 -8.288 -11.624 -2.399 1.00 10.00 H new ATOM 0 HG3 PRO A 41 -9.625 -10.632 -2.947 1.00 10.00 H new ATOM 0 HD2 PRO A 41 -7.259 -10.513 -4.258 1.00 10.00 H new ATOM 0 HD3 PRO A 41 -8.189 -9.047 -4.024 1.00 10.00 H new ATOM 678 N GLN A 42 -5.403 -11.080 -0.823 1.00 10.00 N ATOM 679 CA GLN A 42 -4.412 -11.870 -0.080 1.00 10.00 C ATOM 680 C GLN A 42 -3.128 -11.086 0.224 1.00 10.00 C ATOM 681 O GLN A 42 -2.620 -11.153 1.344 1.00 10.00 O ATOM 682 CB GLN A 42 -4.058 -13.123 -0.892 1.00 10.00 C ATOM 683 CG GLN A 42 -5.314 -13.943 -1.216 1.00 10.00 C ATOM 684 CD GLN A 42 -4.986 -15.290 -1.863 1.00 10.00 C ATOM 685 OE1 GLN A 42 -4.283 -15.380 -2.862 1.00 10.00 O ATOM 686 NE2 GLN A 42 -5.476 -16.390 -1.330 1.00 10.00 N ATOM 0 H GLN A 42 -5.446 -11.330 -1.811 1.00 10.00 H new ATOM 0 HA GLN A 42 -4.861 -12.135 0.877 1.00 10.00 H new ATOM 0 HB2 GLN A 42 -3.561 -12.832 -1.817 1.00 10.00 H new ATOM 0 HB3 GLN A 42 -3.354 -13.737 -0.331 1.00 10.00 H new ATOM 0 HG2 GLN A 42 -5.879 -14.112 -0.300 1.00 10.00 H new ATOM 0 HG3 GLN A 42 -5.955 -13.369 -1.885 1.00 10.00 H new ATOM 0 HE21 GLN A 42 -6.064 -16.336 -0.498 1.00 10.00 H new ATOM 0 HE22 GLN A 42 -5.268 -17.296 -1.749 1.00 10.00 H new ATOM 695 N LEU A 43 -2.600 -10.314 -0.735 1.00 10.00 N ATOM 696 CA LEU A 43 -1.529 -9.344 -0.471 1.00 10.00 C ATOM 697 C LEU A 43 -2.003 -8.236 0.471 1.00 10.00 C ATOM 698 O LEU A 43 -1.224 -7.739 1.279 1.00 10.00 O ATOM 699 CB LEU A 43 -1.052 -8.738 -1.804 1.00 10.00 C ATOM 700 CG LEU A 43 0.137 -7.769 -1.693 1.00 10.00 C ATOM 701 CD1 LEU A 43 1.345 -8.381 -0.979 1.00 10.00 C ATOM 702 CD2 LEU A 43 0.547 -7.317 -3.093 1.00 10.00 C ATOM 0 H LEU A 43 -2.901 -10.343 -1.709 1.00 10.00 H new ATOM 0 HA LEU A 43 -0.703 -9.862 0.016 1.00 10.00 H new ATOM 0 HB2 LEU A 43 -0.777 -9.550 -2.476 1.00 10.00 H new ATOM 0 HB3 LEU A 43 -1.888 -8.212 -2.265 1.00 10.00 H new ATOM 0 HG LEU A 43 -0.191 -6.922 -1.090 1.00 10.00 H new ATOM 0 HD11 LEU A 43 2.150 -7.648 -0.933 1.00 10.00 H new ATOM 0 HD12 LEU A 43 1.061 -8.672 0.032 1.00 10.00 H new ATOM 0 HD13 LEU A 43 1.685 -9.259 -1.527 1.00 10.00 H new ATOM 0 HD21 LEU A 43 1.390 -6.630 -3.021 1.00 10.00 H new ATOM 0 HD22 LEU A 43 0.836 -8.185 -3.685 1.00 10.00 H new ATOM 0 HD23 LEU A 43 -0.292 -6.813 -3.573 1.00 10.00 H new ATOM 714 N LEU A 44 -3.285 -7.878 0.398 1.00 10.00 N ATOM 715 CA LEU A 44 -3.836 -6.808 1.240 1.00 10.00 C ATOM 716 C LEU A 44 -3.871 -7.222 2.713 1.00 10.00 C ATOM 717 O LEU A 44 -3.307 -6.557 3.580 1.00 10.00 O ATOM 718 CB LEU A 44 -5.239 -6.435 0.743 1.00 10.00 C ATOM 719 CG LEU A 44 -5.783 -5.071 1.215 1.00 10.00 C ATOM 720 CD1 LEU A 44 -6.801 -5.210 2.336 1.00 10.00 C ATOM 721 CD2 LEU A 44 -4.747 -4.019 1.623 1.00 10.00 C ATOM 0 H LEU A 44 -3.962 -8.309 -0.232 1.00 10.00 H new ATOM 0 HA LEU A 44 -3.187 -5.935 1.165 1.00 10.00 H new ATOM 0 HB2 LEU A 44 -5.231 -6.443 -0.347 1.00 10.00 H new ATOM 0 HB3 LEU A 44 -5.934 -7.211 1.062 1.00 10.00 H new ATOM 0 HG LEU A 44 -6.252 -4.694 0.306 1.00 10.00 H new ATOM 0 HD11 LEU A 44 -7.153 -4.222 2.632 1.00 10.00 H new ATOM 0 HD12 LEU A 44 -7.645 -5.807 1.989 1.00 10.00 H new ATOM 0 HD13 LEU A 44 -6.336 -5.701 3.191 1.00 10.00 H new ATOM 0 HD21 LEU A 44 -5.257 -3.107 1.934 1.00 10.00 H new ATOM 0 HD22 LEU A 44 -4.148 -4.400 2.450 1.00 10.00 H new ATOM 0 HD23 LEU A 44 -4.097 -3.800 0.775 1.00 10.00 H new ATOM 733 N GLN A 45 -4.479 -8.377 2.962 1.00 10.00 N ATOM 734 CA GLN A 45 -4.481 -9.051 4.271 1.00 10.00 C ATOM 735 C GLN A 45 -3.072 -9.365 4.819 1.00 10.00 C ATOM 736 O GLN A 45 -2.890 -9.425 6.035 1.00 10.00 O ATOM 737 CB GLN A 45 -5.333 -10.328 4.197 1.00 10.00 C ATOM 738 CG GLN A 45 -6.834 -10.003 4.144 1.00 10.00 C ATOM 739 CD GLN A 45 -7.667 -11.247 3.848 1.00 10.00 C ATOM 740 OE1 GLN A 45 -8.227 -11.890 4.728 1.00 10.00 O ATOM 741 NE2 GLN A 45 -7.770 -11.635 2.595 1.00 10.00 N ATOM 0 H GLN A 45 -4.998 -8.888 2.248 1.00 10.00 H new ATOM 0 HA GLN A 45 -4.919 -8.349 4.980 1.00 10.00 H new ATOM 0 HB2 GLN A 45 -5.053 -10.903 3.314 1.00 10.00 H new ATOM 0 HB3 GLN A 45 -5.126 -10.955 5.064 1.00 10.00 H new ATOM 0 HG2 GLN A 45 -7.148 -9.572 5.095 1.00 10.00 H new ATOM 0 HG3 GLN A 45 -7.017 -9.250 3.377 1.00 10.00 H new ATOM 0 HE21 GLN A 45 -7.307 -11.105 1.857 1.00 10.00 H new ATOM 0 HE22 GLN A 45 -8.313 -12.466 2.361 1.00 10.00 H new ATOM 750 N GLN A 46 -2.056 -9.548 3.968 1.00 10.00 N ATOM 751 CA GLN A 46 -0.653 -9.628 4.389 1.00 10.00 C ATOM 752 C GLN A 46 -0.070 -8.256 4.757 1.00 10.00 C ATOM 753 O GLN A 46 0.537 -8.112 5.817 1.00 10.00 O ATOM 754 CB GLN A 46 0.154 -10.249 3.243 1.00 10.00 C ATOM 755 CG GLN A 46 0.017 -11.775 3.250 1.00 10.00 C ATOM 756 CD GLN A 46 0.699 -12.403 2.040 1.00 10.00 C ATOM 757 OE1 GLN A 46 1.858 -12.799 2.067 1.00 10.00 O ATOM 758 NE2 GLN A 46 0.001 -12.508 0.929 1.00 10.00 N ATOM 0 H GLN A 46 -2.185 -9.645 2.961 1.00 10.00 H new ATOM 0 HA GLN A 46 -0.596 -10.242 5.288 1.00 10.00 H new ATOM 0 HB2 GLN A 46 -0.194 -9.852 2.289 1.00 10.00 H new ATOM 0 HB3 GLN A 46 1.204 -9.973 3.339 1.00 10.00 H new ATOM 0 HG2 GLN A 46 0.454 -12.176 4.164 1.00 10.00 H new ATOM 0 HG3 GLN A 46 -1.039 -12.047 3.256 1.00 10.00 H new ATOM 0 HE21 GLN A 46 -0.964 -12.180 0.900 1.00 10.00 H new ATOM 0 HE22 GLN A 46 0.426 -12.917 0.097 1.00 10.00 H new ATOM 767 N ILE A 47 -0.277 -7.232 3.926 1.00 10.00 N ATOM 768 CA ILE A 47 0.158 -5.858 4.203 1.00 10.00 C ATOM 769 C ILE A 47 -0.444 -5.335 5.511 1.00 10.00 C ATOM 770 O ILE A 47 0.280 -4.740 6.301 1.00 10.00 O ATOM 771 CB ILE A 47 -0.133 -4.950 2.989 1.00 10.00 C ATOM 772 CG1 ILE A 47 0.945 -5.247 1.922 1.00 10.00 C ATOM 773 CG2 ILE A 47 -0.135 -3.458 3.363 1.00 10.00 C ATOM 774 CD1 ILE A 47 0.655 -4.622 0.561 1.00 10.00 C ATOM 0 H ILE A 47 -0.757 -7.333 3.031 1.00 10.00 H new ATOM 0 HA ILE A 47 1.238 -5.850 4.352 1.00 10.00 H new ATOM 0 HB ILE A 47 -1.131 -5.164 2.606 1.00 10.00 H new ATOM 0 HG12 ILE A 47 1.908 -4.883 2.281 1.00 10.00 H new ATOM 0 HG13 ILE A 47 1.037 -6.327 1.803 1.00 10.00 H new ATOM 0 HG21 ILE A 47 -0.344 -2.861 2.476 1.00 10.00 H new ATOM 0 HG22 ILE A 47 -0.902 -3.272 4.115 1.00 10.00 H new ATOM 0 HG23 ILE A 47 0.840 -3.182 3.764 1.00 10.00 H new ATOM 0 HD11 ILE A 47 1.456 -4.875 -0.134 1.00 10.00 H new ATOM 0 HD12 ILE A 47 -0.291 -5.005 0.179 1.00 10.00 H new ATOM 0 HD13 ILE A 47 0.593 -3.539 0.664 1.00 10.00 H new ATOM 786 N SER A 48 -1.718 -5.610 5.802 1.00 10.00 N ATOM 787 CA SER A 48 -2.349 -5.178 7.062 1.00 10.00 C ATOM 788 C SER A 48 -1.761 -5.874 8.302 1.00 10.00 C ATOM 789 O SER A 48 -1.680 -5.269 9.373 1.00 10.00 O ATOM 790 CB SER A 48 -3.871 -5.345 7.011 1.00 10.00 C ATOM 791 OG SER A 48 -4.241 -6.710 6.934 1.00 10.00 O ATOM 0 H SER A 48 -2.339 -6.131 5.183 1.00 10.00 H new ATOM 0 HA SER A 48 -2.121 -4.117 7.164 1.00 10.00 H new ATOM 0 HB2 SER A 48 -4.317 -4.895 7.898 1.00 10.00 H new ATOM 0 HB3 SER A 48 -4.268 -4.810 6.148 1.00 10.00 H new ATOM 0 HG SER A 48 -3.490 -7.233 6.584 1.00 10.00 H new ATOM 797 N GLN A 49 -1.276 -7.112 8.153 1.00 10.00 N ATOM 798 CA GLN A 49 -0.549 -7.871 9.182 1.00 10.00 C ATOM 799 C GLN A 49 0.893 -7.373 9.441 1.00 10.00 C ATOM 800 O GLN A 49 1.485 -7.746 10.457 1.00 10.00 O ATOM 801 CB GLN A 49 -0.565 -9.364 8.797 1.00 10.00 C ATOM 802 CG GLN A 49 -1.885 -10.028 9.215 1.00 10.00 C ATOM 803 CD GLN A 49 -1.939 -11.493 8.789 1.00 10.00 C ATOM 804 OE1 GLN A 49 -1.605 -12.406 9.534 1.00 10.00 O ATOM 805 NE2 GLN A 49 -2.360 -11.774 7.574 1.00 10.00 N ATOM 0 H GLN A 49 -1.382 -7.633 7.282 1.00 10.00 H new ATOM 0 HA GLN A 49 -1.066 -7.713 10.128 1.00 10.00 H new ATOM 0 HB2 GLN A 49 -0.427 -9.467 7.721 1.00 10.00 H new ATOM 0 HB3 GLN A 49 0.270 -9.875 9.275 1.00 10.00 H new ATOM 0 HG2 GLN A 49 -2.001 -9.959 10.297 1.00 10.00 H new ATOM 0 HG3 GLN A 49 -2.721 -9.488 8.770 1.00 10.00 H new ATOM 0 HE21 GLN A 49 -2.641 -11.022 6.945 1.00 10.00 H new ATOM 0 HE22 GLN A 49 -2.406 -12.744 7.262 1.00 10.00 H new ATOM 814 N HIS A 50 1.446 -6.506 8.581 1.00 10.00 N ATOM 815 CA HIS A 50 2.812 -5.958 8.680 1.00 10.00 C ATOM 816 C HIS A 50 2.865 -4.453 8.324 1.00 10.00 C ATOM 817 O HIS A 50 3.866 -3.967 7.793 1.00 10.00 O ATOM 818 CB HIS A 50 3.764 -6.786 7.788 1.00 10.00 C ATOM 819 CG HIS A 50 3.853 -8.255 8.134 1.00 10.00 C ATOM 820 ND1 HIS A 50 4.595 -8.825 9.148 1.00 10.00 N ATOM 821 CD2 HIS A 50 3.255 -9.284 7.454 1.00 10.00 C ATOM 822 CE1 HIS A 50 4.436 -10.157 9.087 1.00 10.00 C ATOM 823 NE2 HIS A 50 3.626 -10.489 8.065 1.00 10.00 N ATOM 0 H HIS A 50 0.940 -6.153 7.769 1.00 10.00 H new ATOM 0 HA HIS A 50 3.139 -6.035 9.717 1.00 10.00 H new ATOM 0 HB2 HIS A 50 3.439 -6.692 6.752 1.00 10.00 H new ATOM 0 HB3 HIS A 50 4.762 -6.353 7.850 1.00 10.00 H new ATOM 0 HD2 HIS A 50 2.609 -9.183 6.595 1.00 10.00 H new ATOM 0 HE1 HIS A 50 4.894 -10.863 9.764 1.00 10.00 H new ATOM 0 HE2 HIS A 50 3.340 -11.429 7.790 1.00 10.00 H new ATOM 831 N GLN A 51 1.780 -3.703 8.548 1.00 10.00 N ATOM 832 CA GLN A 51 1.553 -2.406 7.892 1.00 10.00 C ATOM 833 C GLN A 51 2.578 -1.317 8.252 1.00 10.00 C ATOM 834 O GLN A 51 2.915 -0.492 7.406 1.00 10.00 O ATOM 835 CB GLN A 51 0.112 -1.945 8.166 1.00 10.00 C ATOM 836 CG GLN A 51 -0.392 -1.027 7.043 1.00 10.00 C ATOM 837 CD GLN A 51 -1.863 -0.650 7.220 1.00 10.00 C ATOM 838 OE1 GLN A 51 -2.758 -1.487 7.204 1.00 10.00 O ATOM 839 NE2 GLN A 51 -2.179 0.616 7.394 1.00 10.00 N ATOM 0 H GLN A 51 1.034 -3.976 9.188 1.00 10.00 H new ATOM 0 HA GLN A 51 1.698 -2.563 6.823 1.00 10.00 H new ATOM 0 HB2 GLN A 51 -0.542 -2.813 8.253 1.00 10.00 H new ATOM 0 HB3 GLN A 51 0.070 -1.418 9.119 1.00 10.00 H new ATOM 0 HG2 GLN A 51 0.213 -0.121 7.018 1.00 10.00 H new ATOM 0 HG3 GLN A 51 -0.260 -1.525 6.082 1.00 10.00 H new ATOM 0 HE21 GLN A 51 -1.447 1.327 7.410 1.00 10.00 H new ATOM 0 HE22 GLN A 51 -3.155 0.886 7.513 1.00 10.00 H new ATOM 848 N GLU A 52 3.139 -1.339 9.464 1.00 10.00 N ATOM 849 CA GLU A 52 4.254 -0.455 9.840 1.00 10.00 C ATOM 850 C GLU A 52 5.524 -0.708 9.003 1.00 10.00 C ATOM 851 O GLU A 52 6.259 0.228 8.690 1.00 10.00 O ATOM 852 CB GLU A 52 4.533 -0.555 11.350 1.00 10.00 C ATOM 853 CG GLU A 52 5.072 -1.916 11.815 1.00 10.00 C ATOM 854 CD GLU A 52 5.195 -1.963 13.350 1.00 10.00 C ATOM 855 OE1 GLU A 52 6.214 -1.479 13.901 1.00 10.00 O ATOM 856 OE2 GLU A 52 4.267 -2.478 14.022 1.00 10.00 O ATOM 0 H GLU A 52 2.838 -1.965 10.211 1.00 10.00 H new ATOM 0 HA GLU A 52 3.949 0.567 9.615 1.00 10.00 H new ATOM 0 HB2 GLU A 52 5.251 0.218 11.625 1.00 10.00 H new ATOM 0 HB3 GLU A 52 3.611 -0.341 11.891 1.00 10.00 H new ATOM 0 HG2 GLU A 52 4.408 -2.710 11.475 1.00 10.00 H new ATOM 0 HG3 GLU A 52 6.046 -2.100 11.362 1.00 10.00 H new ATOM 863 N HIS A 53 5.756 -1.954 8.575 1.00 10.00 N ATOM 864 CA HIS A 53 6.876 -2.332 7.710 1.00 10.00 C ATOM 865 C HIS A 53 6.581 -2.047 6.231 1.00 10.00 C ATOM 866 O HIS A 53 7.484 -1.645 5.500 1.00 10.00 O ATOM 867 CB HIS A 53 7.239 -3.805 7.944 1.00 10.00 C ATOM 868 CG HIS A 53 7.536 -4.099 9.394 1.00 10.00 C ATOM 869 ND1 HIS A 53 8.520 -3.507 10.153 1.00 10.00 N ATOM 870 CD2 HIS A 53 6.828 -4.926 10.227 1.00 10.00 C ATOM 871 CE1 HIS A 53 8.416 -3.970 11.409 1.00 10.00 C ATOM 872 NE2 HIS A 53 7.395 -4.841 11.507 1.00 10.00 N ATOM 0 H HIS A 53 5.158 -2.742 8.826 1.00 10.00 H new ATOM 0 HA HIS A 53 7.736 -1.716 7.973 1.00 10.00 H new ATOM 0 HB2 HIS A 53 6.417 -4.437 7.609 1.00 10.00 H new ATOM 0 HB3 HIS A 53 8.107 -4.063 7.338 1.00 10.00 H new ATOM 0 HD1 HIS A 53 9.209 -2.833 9.819 1.00 10.00 H new ATOM 0 HD2 HIS A 53 5.982 -5.536 9.947 1.00 10.00 H new ATOM 0 HE1 HIS A 53 9.061 -3.683 12.226 1.00 10.00 H new ATOM 880 N PHE A 54 5.319 -2.139 5.794 1.00 10.00 N ATOM 881 CA PHE A 54 4.890 -1.569 4.509 1.00 10.00 C ATOM 882 C PHE A 54 5.108 -0.059 4.459 1.00 10.00 C ATOM 883 O PHE A 54 5.662 0.415 3.476 1.00 10.00 O ATOM 884 CB PHE A 54 3.437 -1.960 4.208 1.00 10.00 C ATOM 885 CG PHE A 54 2.961 -1.589 2.812 1.00 10.00 C ATOM 886 CD1 PHE A 54 3.598 -2.135 1.679 1.00 10.00 C ATOM 887 CD2 PHE A 54 1.860 -0.726 2.640 1.00 10.00 C ATOM 888 CE1 PHE A 54 3.148 -1.810 0.387 1.00 10.00 C ATOM 889 CE2 PHE A 54 1.399 -0.417 1.346 1.00 10.00 C ATOM 890 CZ PHE A 54 2.047 -0.951 0.219 1.00 10.00 C ATOM 0 H PHE A 54 4.574 -2.604 6.313 1.00 10.00 H new ATOM 0 HA PHE A 54 5.515 -1.992 3.722 1.00 10.00 H new ATOM 0 HB2 PHE A 54 3.329 -3.036 4.341 1.00 10.00 H new ATOM 0 HB3 PHE A 54 2.786 -1.481 4.939 1.00 10.00 H new ATOM 0 HD1 PHE A 54 4.435 -2.806 1.804 1.00 10.00 H new ATOM 0 HD2 PHE A 54 1.369 -0.301 3.503 1.00 10.00 H new ATOM 0 HE1 PHE A 54 3.648 -2.221 -0.478 1.00 10.00 H new ATOM 0 HE2 PHE A 54 0.545 0.232 1.219 1.00 10.00 H new ATOM 0 HZ PHE A 54 1.701 -0.702 -0.773 1.00 10.00 H new ATOM 900 N ILE A 55 4.795 0.683 5.525 1.00 10.00 N ATOM 901 CA ILE A 55 5.111 2.116 5.657 1.00 10.00 C ATOM 902 C ILE A 55 6.627 2.397 5.589 1.00 10.00 C ATOM 903 O ILE A 55 7.032 3.386 4.974 1.00 10.00 O ATOM 904 CB ILE A 55 4.405 2.689 6.900 1.00 10.00 C ATOM 905 CG1 ILE A 55 2.910 2.853 6.537 1.00 10.00 C ATOM 906 CG2 ILE A 55 5.011 4.020 7.383 1.00 10.00 C ATOM 907 CD1 ILE A 55 2.017 3.171 7.734 1.00 10.00 C ATOM 0 H ILE A 55 4.307 0.303 6.336 1.00 10.00 H new ATOM 0 HA ILE A 55 4.715 2.652 4.795 1.00 10.00 H new ATOM 0 HB ILE A 55 4.536 2.002 7.736 1.00 10.00 H new ATOM 0 HG12 ILE A 55 2.810 3.649 5.799 1.00 10.00 H new ATOM 0 HG13 ILE A 55 2.557 1.936 6.066 1.00 10.00 H new ATOM 0 HG21 ILE A 55 4.468 4.369 8.261 1.00 10.00 H new ATOM 0 HG22 ILE A 55 6.060 3.870 7.640 1.00 10.00 H new ATOM 0 HG23 ILE A 55 4.935 4.764 6.590 1.00 10.00 H new ATOM 0 HD11 ILE A 55 0.984 3.272 7.401 1.00 10.00 H new ATOM 0 HD12 ILE A 55 2.086 2.364 8.464 1.00 10.00 H new ATOM 0 HD13 ILE A 55 2.343 4.104 8.193 1.00 10.00 H new ATOM 919 N GLN A 56 7.485 1.525 6.129 1.00 10.00 N ATOM 920 CA GLN A 56 8.943 1.624 5.937 1.00 10.00 C ATOM 921 C GLN A 56 9.355 1.366 4.474 1.00 10.00 C ATOM 922 O GLN A 56 10.082 2.174 3.902 1.00 10.00 O ATOM 923 CB GLN A 56 9.682 0.664 6.887 1.00 10.00 C ATOM 924 CG GLN A 56 9.604 1.108 8.358 1.00 10.00 C ATOM 925 CD GLN A 56 10.199 0.080 9.325 1.00 10.00 C ATOM 926 OE1 GLN A 56 9.940 -1.116 9.265 1.00 10.00 O ATOM 927 NE2 GLN A 56 11.022 0.499 10.265 1.00 10.00 N ATOM 0 H GLN A 56 7.196 0.736 6.707 1.00 10.00 H new ATOM 0 HA GLN A 56 9.232 2.647 6.177 1.00 10.00 H new ATOM 0 HB2 GLN A 56 9.257 -0.335 6.790 1.00 10.00 H new ATOM 0 HB3 GLN A 56 10.728 0.596 6.587 1.00 10.00 H new ATOM 0 HG2 GLN A 56 10.130 2.055 8.474 1.00 10.00 H new ATOM 0 HG3 GLN A 56 8.562 1.288 8.623 1.00 10.00 H new ATOM 0 HE21 GLN A 56 11.253 1.490 10.336 1.00 10.00 H new ATOM 0 HE22 GLN A 56 11.428 -0.168 10.922 1.00 10.00 H new ATOM 936 N MET A 57 8.857 0.308 3.824 1.00 10.00 N ATOM 937 CA MET A 57 9.139 0.007 2.404 1.00 10.00 C ATOM 938 C MET A 57 8.603 1.088 1.448 1.00 10.00 C ATOM 939 O MET A 57 9.204 1.383 0.418 1.00 10.00 O ATOM 940 CB MET A 57 8.514 -1.345 2.023 1.00 10.00 C ATOM 941 CG MET A 57 9.138 -2.524 2.773 1.00 10.00 C ATOM 942 SD MET A 57 8.162 -4.046 2.656 1.00 10.00 S ATOM 943 CE MET A 57 8.835 -4.915 4.096 1.00 10.00 C ATOM 0 H MET A 57 8.241 -0.373 4.267 1.00 10.00 H new ATOM 0 HA MET A 57 10.224 -0.023 2.299 1.00 10.00 H new ATOM 0 HB2 MET A 57 7.444 -1.316 2.229 1.00 10.00 H new ATOM 0 HB3 MET A 57 8.628 -1.502 0.950 1.00 10.00 H new ATOM 0 HG2 MET A 57 10.137 -2.710 2.377 1.00 10.00 H new ATOM 0 HG3 MET A 57 9.256 -2.256 3.823 1.00 10.00 H new ATOM 0 HE1 MET A 57 8.352 -5.887 4.193 1.00 10.00 H new ATOM 0 HE2 MET A 57 9.908 -5.055 3.968 1.00 10.00 H new ATOM 0 HE3 MET A 57 8.650 -4.327 4.995 1.00 10.00 H new ATOM 953 N LEU A 58 7.486 1.714 1.805 1.00 10.00 N ATOM 954 CA LEU A 58 6.898 2.897 1.176 1.00 10.00 C ATOM 955 C LEU A 58 7.819 4.128 1.228 1.00 10.00 C ATOM 956 O LEU A 58 7.872 4.913 0.281 1.00 10.00 O ATOM 957 CB LEU A 58 5.577 3.167 1.918 1.00 10.00 C ATOM 958 CG LEU A 58 4.360 2.512 1.259 1.00 10.00 C ATOM 959 CD1 LEU A 58 3.183 2.540 2.232 1.00 10.00 C ATOM 960 CD2 LEU A 58 3.982 3.295 0.005 1.00 10.00 C ATOM 0 H LEU A 58 6.928 1.388 2.594 1.00 10.00 H new ATOM 0 HA LEU A 58 6.738 2.709 0.114 1.00 10.00 H new ATOM 0 HB2 LEU A 58 5.664 2.804 2.942 1.00 10.00 H new ATOM 0 HB3 LEU A 58 5.414 4.243 1.974 1.00 10.00 H new ATOM 0 HG LEU A 58 4.600 1.482 0.995 1.00 10.00 H new ATOM 0 HD11 LEU A 58 2.315 2.074 1.766 1.00 10.00 H new ATOM 0 HD12 LEU A 58 3.446 1.993 3.137 1.00 10.00 H new ATOM 0 HD13 LEU A 58 2.947 3.573 2.488 1.00 10.00 H new ATOM 0 HD21 LEU A 58 3.116 2.831 -0.466 1.00 10.00 H new ATOM 0 HD22 LEU A 58 3.740 4.323 0.277 1.00 10.00 H new ATOM 0 HD23 LEU A 58 4.820 3.292 -0.692 1.00 10.00 H new