USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=6 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= 0.742 K(o=1.4,f=-4.2!) USER MOD Set 1.2: A 56 GLN : amide:sc= 0.66 K(o=1.4,f=-3.4!) USER MOD Set 2.1: A 25 ASN : amide:sc= 0.00869 X(o=0.022,f=0) USER MOD Set 2.2: A 27 SER OG : rot 180:sc= 0.0137 USER MOD Single : A 16 GLN : amide:sc= 0.294 K(o=0.29,f=-3.4!) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 MET CE :methyl 179:sc= 0 (180deg=-0.00185) USER MOD Single : A 20 GLN : amide:sc= 0.987 K(o=0.99,f=-0.15) USER MOD Single : A 23 GLN : amide:sc= 1.06 K(o=1.1,f=-0.022) USER MOD Single : A 24 GLN : amide:sc= 0.817 K(o=0.82,f=0) USER MOD Single : A 34 GLN : amide:sc= 0.569 K(o=0.57,f=-0.0013) USER MOD Single : A 35 GLN : amide:sc= 0.982 K(o=0.98,f=0) USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 42 GLN : amide:sc= 0.605 K(o=0.6,f=-4.3!) USER MOD Single : A 45 GLN : amide:sc= -0.0793 X(o=-0.079,f=-0.079) USER MOD Single : A 46 GLN : amide:sc= 0.655 K(o=0.66,f=0) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= 0.98 K(o=0.98,f=0) USER MOD Single : A 50 HIS : no HE2:sc= 0.814 K(o=0.81,f=-2.8!) USER MOD Single : A 51 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 57 MET CE :methyl -136:sc= 0 (180deg=-0.0577) USER MOD ----------------------------------------------------------------- ATOM 228 N PHE A 15 4.897 -2.542 -7.658 1.00 10.00 N ATOM 229 CA PHE A 15 5.535 -2.134 -6.396 1.00 10.00 C ATOM 230 C PHE A 15 6.639 -1.093 -6.620 1.00 10.00 C ATOM 231 O PHE A 15 6.904 -0.245 -5.768 1.00 10.00 O ATOM 232 CB PHE A 15 6.090 -3.378 -5.690 1.00 10.00 C ATOM 233 CG PHE A 15 6.586 -3.121 -4.280 1.00 10.00 C ATOM 234 CD1 PHE A 15 5.662 -2.892 -3.243 1.00 10.00 C ATOM 235 CD2 PHE A 15 7.964 -3.151 -3.992 1.00 10.00 C ATOM 236 CE1 PHE A 15 6.110 -2.717 -1.922 1.00 10.00 C ATOM 237 CE2 PHE A 15 8.413 -2.983 -2.669 1.00 10.00 C ATOM 238 CZ PHE A 15 7.484 -2.770 -1.635 1.00 10.00 C ATOM 0 HA PHE A 15 4.783 -1.659 -5.766 1.00 10.00 H new ATOM 0 HB2 PHE A 15 5.312 -4.141 -5.656 1.00 10.00 H new ATOM 0 HB3 PHE A 15 6.909 -3.784 -6.283 1.00 10.00 H new ATOM 0 HD1 PHE A 15 4.605 -2.851 -3.463 1.00 10.00 H new ATOM 0 HD2 PHE A 15 8.678 -3.303 -4.788 1.00 10.00 H new ATOM 0 HE1 PHE A 15 5.398 -2.542 -1.129 1.00 10.00 H new ATOM 0 HE2 PHE A 15 9.470 -3.018 -2.448 1.00 10.00 H new ATOM 0 HZ PHE A 15 7.828 -2.647 -0.619 1.00 10.00 H new ATOM 248 N GLN A 16 7.241 -1.108 -7.808 1.00 10.00 N ATOM 249 CA GLN A 16 8.182 -0.097 -8.287 1.00 10.00 C ATOM 250 C GLN A 16 7.522 1.233 -8.709 1.00 10.00 C ATOM 251 O GLN A 16 8.232 2.198 -8.994 1.00 10.00 O ATOM 252 CB GLN A 16 8.996 -0.730 -9.431 1.00 10.00 C ATOM 253 CG GLN A 16 9.906 -1.882 -8.961 1.00 10.00 C ATOM 254 CD GLN A 16 10.865 -1.450 -7.854 1.00 10.00 C ATOM 255 OE1 GLN A 16 10.535 -1.455 -6.674 1.00 10.00 O ATOM 256 NE2 GLN A 16 12.057 -1.004 -8.187 1.00 10.00 N ATOM 0 H GLN A 16 7.081 -1.851 -8.488 1.00 10.00 H new ATOM 0 HA GLN A 16 8.833 0.192 -7.462 1.00 10.00 H new ATOM 0 HB2 GLN A 16 8.311 -1.103 -10.192 1.00 10.00 H new ATOM 0 HB3 GLN A 16 9.608 0.039 -9.902 1.00 10.00 H new ATOM 0 HG2 GLN A 16 9.289 -2.706 -8.603 1.00 10.00 H new ATOM 0 HG3 GLN A 16 10.479 -2.258 -9.809 1.00 10.00 H new ATOM 0 HE21 GLN A 16 12.343 -0.995 -9.166 1.00 10.00 H new ATOM 0 HE22 GLN A 16 12.695 -0.667 -7.466 1.00 10.00 H new ATOM 265 N GLN A 17 6.184 1.322 -8.714 1.00 10.00 N ATOM 266 CA GLN A 17 5.429 2.500 -9.162 1.00 10.00 C ATOM 267 C GLN A 17 4.483 3.059 -8.088 1.00 10.00 C ATOM 268 O GLN A 17 4.496 4.264 -7.856 1.00 10.00 O ATOM 269 CB GLN A 17 4.657 2.145 -10.442 1.00 10.00 C ATOM 270 CG GLN A 17 5.605 1.803 -11.601 1.00 10.00 C ATOM 271 CD GLN A 17 4.840 1.468 -12.878 1.00 10.00 C ATOM 272 OE1 GLN A 17 4.402 2.333 -13.628 1.00 10.00 O ATOM 273 NE2 GLN A 17 4.647 0.199 -13.173 1.00 10.00 N ATOM 0 H GLN A 17 5.584 0.560 -8.400 1.00 10.00 H new ATOM 0 HA GLN A 17 6.147 3.295 -9.365 1.00 10.00 H new ATOM 0 HB2 GLN A 17 4.000 1.297 -10.247 1.00 10.00 H new ATOM 0 HB3 GLN A 17 4.021 2.983 -10.727 1.00 10.00 H new ATOM 0 HG2 GLN A 17 6.271 2.646 -11.787 1.00 10.00 H new ATOM 0 HG3 GLN A 17 6.232 0.957 -11.320 1.00 10.00 H new ATOM 0 HE21 GLN A 17 5.007 -0.529 -12.556 1.00 10.00 H new ATOM 0 HE22 GLN A 17 4.137 -0.056 -14.019 1.00 10.00 H new ATOM 282 N MET A 18 3.714 2.224 -7.377 1.00 10.00 N ATOM 283 CA MET A 18 2.730 2.669 -6.379 1.00 10.00 C ATOM 284 C MET A 18 3.329 3.515 -5.246 1.00 10.00 C ATOM 285 O MET A 18 2.722 4.487 -4.805 1.00 10.00 O ATOM 286 CB MET A 18 1.971 1.445 -5.848 1.00 10.00 C ATOM 287 CG MET A 18 2.832 0.473 -5.016 1.00 10.00 C ATOM 288 SD MET A 18 1.995 -0.962 -4.274 1.00 10.00 S ATOM 289 CE MET A 18 1.449 -1.883 -5.736 1.00 10.00 C ATOM 0 H MET A 18 3.757 1.210 -7.479 1.00 10.00 H new ATOM 0 HA MET A 18 2.035 3.345 -6.877 1.00 10.00 H new ATOM 0 HB2 MET A 18 1.137 1.788 -5.236 1.00 10.00 H new ATOM 0 HB3 MET A 18 1.545 0.902 -6.692 1.00 10.00 H new ATOM 0 HG2 MET A 18 3.634 0.102 -5.655 1.00 10.00 H new ATOM 0 HG3 MET A 18 3.301 1.042 -4.213 1.00 10.00 H new ATOM 0 HE1 MET A 18 0.938 -2.793 -5.423 1.00 10.00 H new ATOM 0 HE2 MET A 18 0.766 -1.266 -6.320 1.00 10.00 H new ATOM 0 HE3 MET A 18 2.314 -2.144 -6.346 1.00 10.00 H new ATOM 299 N ARG A 19 4.555 3.201 -4.815 1.00 10.00 N ATOM 300 CA ARG A 19 5.268 3.910 -3.735 1.00 10.00 C ATOM 301 C ARG A 19 5.674 5.327 -4.139 1.00 10.00 C ATOM 302 O ARG A 19 5.632 6.240 -3.315 1.00 10.00 O ATOM 303 CB ARG A 19 6.504 3.085 -3.327 1.00 10.00 C ATOM 304 CG ARG A 19 6.134 1.629 -2.992 1.00 10.00 C ATOM 305 CD ARG A 19 7.302 0.876 -2.332 1.00 10.00 C ATOM 306 NE ARG A 19 8.288 0.397 -3.327 1.00 10.00 N ATOM 307 CZ ARG A 19 9.579 0.179 -3.142 1.00 10.00 C ATOM 308 NH1 ARG A 19 10.204 0.488 -2.043 1.00 10.00 N ATOM 309 NH2 ARG A 19 10.309 -0.363 -4.074 1.00 10.00 N ATOM 0 H ARG A 19 5.095 2.432 -5.212 1.00 10.00 H new ATOM 0 HA ARG A 19 4.591 4.013 -2.887 1.00 10.00 H new ATOM 0 HB2 ARG A 19 7.233 3.098 -4.137 1.00 10.00 H new ATOM 0 HB3 ARG A 19 6.980 3.547 -2.462 1.00 10.00 H new ATOM 0 HG2 ARG A 19 5.272 1.618 -2.325 1.00 10.00 H new ATOM 0 HG3 ARG A 19 5.838 1.111 -3.904 1.00 10.00 H new ATOM 0 HD2 ARG A 19 7.798 1.532 -1.617 1.00 10.00 H new ATOM 0 HD3 ARG A 19 6.914 0.027 -1.769 1.00 10.00 H new ATOM 0 HE ARG A 19 7.930 0.214 -4.264 1.00 10.00 H new ATOM 0 HH11 ARG A 19 9.696 0.920 -1.272 1.00 10.00 H new ATOM 0 HH12 ARG A 19 11.202 0.298 -1.953 1.00 10.00 H new ATOM 0 HH21 ARG A 19 9.886 -0.627 -4.964 1.00 10.00 H new ATOM 0 HH22 ARG A 19 11.303 -0.524 -3.914 1.00 10.00 H new ATOM 323 N GLN A 20 5.965 5.531 -5.425 1.00 10.00 N ATOM 324 CA GLN A 20 6.225 6.858 -6.005 1.00 10.00 C ATOM 325 C GLN A 20 5.005 7.781 -5.897 1.00 10.00 C ATOM 326 O GLN A 20 5.156 8.998 -5.797 1.00 10.00 O ATOM 327 CB GLN A 20 6.615 6.769 -7.490 1.00 10.00 C ATOM 328 CG GLN A 20 7.821 5.859 -7.786 1.00 10.00 C ATOM 329 CD GLN A 20 8.296 5.978 -9.239 1.00 10.00 C ATOM 330 OE1 GLN A 20 8.448 7.060 -9.793 1.00 10.00 O ATOM 331 NE2 GLN A 20 8.555 4.884 -9.924 1.00 10.00 N ATOM 0 H GLN A 20 6.028 4.773 -6.104 1.00 10.00 H new ATOM 0 HA GLN A 20 7.053 7.270 -5.428 1.00 10.00 H new ATOM 0 HB2 GLN A 20 5.757 6.407 -8.056 1.00 10.00 H new ATOM 0 HB3 GLN A 20 6.836 7.772 -7.854 1.00 10.00 H new ATOM 0 HG2 GLN A 20 8.641 6.117 -7.116 1.00 10.00 H new ATOM 0 HG3 GLN A 20 7.552 4.823 -7.578 1.00 10.00 H new ATOM 0 HE21 GLN A 20 8.437 3.969 -9.488 1.00 10.00 H new ATOM 0 HE22 GLN A 20 8.873 4.951 -10.891 1.00 10.00 H new ATOM 340 N ILE A 21 3.794 7.214 -5.916 1.00 10.00 N ATOM 341 CA ILE A 21 2.539 7.956 -5.781 1.00 10.00 C ATOM 342 C ILE A 21 2.391 8.463 -4.340 1.00 10.00 C ATOM 343 O ILE A 21 2.121 9.641 -4.098 1.00 10.00 O ATOM 344 CB ILE A 21 1.323 7.074 -6.172 1.00 10.00 C ATOM 345 CG1 ILE A 21 1.600 6.266 -7.460 1.00 10.00 C ATOM 346 CG2 ILE A 21 0.086 7.972 -6.323 1.00 10.00 C ATOM 347 CD1 ILE A 21 0.436 5.401 -7.955 1.00 10.00 C ATOM 0 H ILE A 21 3.658 6.209 -6.028 1.00 10.00 H new ATOM 0 HA ILE A 21 2.565 8.807 -6.461 1.00 10.00 H new ATOM 0 HB ILE A 21 1.141 6.344 -5.384 1.00 10.00 H new ATOM 0 HG12 ILE A 21 1.877 6.961 -8.253 1.00 10.00 H new ATOM 0 HG13 ILE A 21 2.462 5.621 -7.286 1.00 10.00 H new ATOM 0 HG21 ILE A 21 -0.775 7.362 -6.598 1.00 10.00 H new ATOM 0 HG22 ILE A 21 -0.114 8.478 -5.378 1.00 10.00 H new ATOM 0 HG23 ILE A 21 0.268 8.714 -7.100 1.00 10.00 H new ATOM 0 HD11 ILE A 21 0.733 4.876 -8.863 1.00 10.00 H new ATOM 0 HD12 ILE A 21 0.170 4.675 -7.187 1.00 10.00 H new ATOM 0 HD13 ILE A 21 -0.424 6.036 -8.168 1.00 10.00 H new ATOM 359 N ILE A 22 2.636 7.576 -3.371 1.00 10.00 N ATOM 360 CA ILE A 22 2.489 7.850 -1.927 1.00 10.00 C ATOM 361 C ILE A 22 3.538 8.863 -1.441 1.00 10.00 C ATOM 362 O ILE A 22 3.251 9.708 -0.595 1.00 10.00 O ATOM 363 CB ILE A 22 2.547 6.530 -1.121 1.00 10.00 C ATOM 364 CG1 ILE A 22 1.552 5.455 -1.623 1.00 10.00 C ATOM 365 CG2 ILE A 22 2.279 6.758 0.377 1.00 10.00 C ATOM 366 CD1 ILE A 22 0.148 5.964 -1.970 1.00 10.00 C ATOM 0 H ILE A 22 2.949 6.625 -3.566 1.00 10.00 H new ATOM 0 HA ILE A 22 1.512 8.302 -1.759 1.00 10.00 H new ATOM 0 HB ILE A 22 3.563 6.165 -1.274 1.00 10.00 H new ATOM 0 HG12 ILE A 22 1.975 4.978 -2.507 1.00 10.00 H new ATOM 0 HG13 ILE A 22 1.461 4.684 -0.858 1.00 10.00 H new ATOM 0 HG21 ILE A 22 2.329 5.806 0.905 1.00 10.00 H new ATOM 0 HG22 ILE A 22 3.029 7.437 0.782 1.00 10.00 H new ATOM 0 HG23 ILE A 22 1.288 7.193 0.507 1.00 10.00 H new ATOM 0 HD11 ILE A 22 -0.467 5.131 -2.310 1.00 10.00 H new ATOM 0 HD12 ILE A 22 -0.305 6.412 -1.086 1.00 10.00 H new ATOM 0 HD13 ILE A 22 0.217 6.711 -2.761 1.00 10.00 H new ATOM 378 N GLN A 23 4.724 8.852 -2.052 1.00 10.00 N ATOM 379 CA GLN A 23 5.797 9.841 -1.875 1.00 10.00 C ATOM 380 C GLN A 23 5.459 11.271 -2.372 1.00 10.00 C ATOM 381 O GLN A 23 6.272 12.183 -2.205 1.00 10.00 O ATOM 382 CB GLN A 23 7.056 9.276 -2.556 1.00 10.00 C ATOM 383 CG GLN A 23 7.700 8.192 -1.674 1.00 10.00 C ATOM 384 CD GLN A 23 8.834 7.433 -2.362 1.00 10.00 C ATOM 385 OE1 GLN A 23 9.628 7.966 -3.128 1.00 10.00 O ATOM 386 NE2 GLN A 23 8.961 6.155 -2.087 1.00 10.00 N ATOM 0 H GLN A 23 4.978 8.120 -2.716 1.00 10.00 H new ATOM 0 HA GLN A 23 5.954 9.984 -0.806 1.00 10.00 H new ATOM 0 HB2 GLN A 23 6.795 8.856 -3.527 1.00 10.00 H new ATOM 0 HB3 GLN A 23 7.771 10.079 -2.737 1.00 10.00 H new ATOM 0 HG2 GLN A 23 8.084 8.656 -0.766 1.00 10.00 H new ATOM 0 HG3 GLN A 23 6.932 7.481 -1.368 1.00 10.00 H new ATOM 0 HE21 GLN A 23 8.305 5.703 -1.450 1.00 10.00 H new ATOM 0 HE22 GLN A 23 9.716 5.615 -2.510 1.00 10.00 H new ATOM 395 N GLN A 24 4.266 11.491 -2.939 1.00 10.00 N ATOM 396 CA GLN A 24 3.752 12.801 -3.394 1.00 10.00 C ATOM 397 C GLN A 24 2.373 13.102 -2.789 1.00 10.00 C ATOM 398 O GLN A 24 2.076 14.240 -2.423 1.00 10.00 O ATOM 399 CB GLN A 24 3.632 12.824 -4.929 1.00 10.00 C ATOM 400 CG GLN A 24 4.933 12.445 -5.634 1.00 10.00 C ATOM 401 CD GLN A 24 4.764 12.352 -7.148 1.00 10.00 C ATOM 402 OE1 GLN A 24 4.574 13.338 -7.851 1.00 10.00 O ATOM 403 NE2 GLN A 24 4.825 11.162 -7.708 1.00 10.00 N ATOM 0 H GLN A 24 3.601 10.735 -3.102 1.00 10.00 H new ATOM 0 HA GLN A 24 4.459 13.561 -3.062 1.00 10.00 H new ATOM 0 HB2 GLN A 24 2.844 12.136 -5.237 1.00 10.00 H new ATOM 0 HB3 GLN A 24 3.328 13.821 -5.250 1.00 10.00 H new ATOM 0 HG2 GLN A 24 5.699 13.184 -5.401 1.00 10.00 H new ATOM 0 HG3 GLN A 24 5.286 11.488 -5.250 1.00 10.00 H new ATOM 0 HE21 GLN A 24 4.983 10.335 -7.132 1.00 10.00 H new ATOM 0 HE22 GLN A 24 4.715 11.067 -8.718 1.00 10.00 H new ATOM 412 N ASN A 25 1.560 12.055 -2.633 1.00 10.00 N ATOM 413 CA ASN A 25 0.240 12.074 -1.999 1.00 10.00 C ATOM 414 C ASN A 25 0.099 10.941 -0.960 1.00 10.00 C ATOM 415 O ASN A 25 -0.491 9.896 -1.256 1.00 10.00 O ATOM 416 CB ASN A 25 -0.861 12.049 -3.079 1.00 10.00 C ATOM 417 CG ASN A 25 -1.234 13.447 -3.530 1.00 10.00 C ATOM 418 OD1 ASN A 25 -0.901 13.897 -4.618 1.00 10.00 O ATOM 419 ND2 ASN A 25 -1.940 14.179 -2.694 1.00 10.00 N ATOM 0 H ASN A 25 1.817 11.124 -2.962 1.00 10.00 H new ATOM 0 HA ASN A 25 0.123 13.002 -1.439 1.00 10.00 H new ATOM 0 HB2 ASN A 25 -0.517 11.469 -3.936 1.00 10.00 H new ATOM 0 HB3 ASN A 25 -1.744 11.545 -2.687 1.00 10.00 H new ATOM 0 HD21 ASN A 25 -2.213 15.127 -2.952 1.00 10.00 H new ATOM 0 HD22 ASN A 25 -2.214 13.798 -1.789 1.00 10.00 H new ATOM 426 N PRO A 26 0.593 11.130 0.282 1.00 10.00 N ATOM 427 CA PRO A 26 0.406 10.162 1.366 1.00 10.00 C ATOM 428 C PRO A 26 -1.071 9.996 1.769 1.00 10.00 C ATOM 429 O PRO A 26 -1.462 8.944 2.274 1.00 10.00 O ATOM 430 CB PRO A 26 1.275 10.672 2.519 1.00 10.00 C ATOM 431 CG PRO A 26 1.340 12.176 2.282 1.00 10.00 C ATOM 432 CD PRO A 26 1.344 12.285 0.761 1.00 10.00 C ATOM 0 HA PRO A 26 0.704 9.161 1.055 1.00 10.00 H new ATOM 0 HB2 PRO A 26 0.833 10.438 3.488 1.00 10.00 H new ATOM 0 HB3 PRO A 26 2.267 10.221 2.503 1.00 10.00 H new ATOM 0 HG2 PRO A 26 0.485 12.691 2.721 1.00 10.00 H new ATOM 0 HG3 PRO A 26 2.236 12.615 2.720 1.00 10.00 H new ATOM 0 HD2 PRO A 26 0.882 13.216 0.434 1.00 10.00 H new ATOM 0 HD3 PRO A 26 2.362 12.280 0.371 1.00 10.00 H new ATOM 440 N SER A 27 -1.916 10.987 1.459 1.00 10.00 N ATOM 441 CA SER A 27 -3.384 10.915 1.524 1.00 10.00 C ATOM 442 C SER A 27 -4.011 9.799 0.671 1.00 10.00 C ATOM 443 O SER A 27 -5.160 9.421 0.915 1.00 10.00 O ATOM 444 CB SER A 27 -3.974 12.271 1.115 1.00 10.00 C ATOM 445 OG SER A 27 -3.465 12.702 -0.145 1.00 10.00 O ATOM 0 H SER A 27 -1.584 11.898 1.143 1.00 10.00 H new ATOM 0 HA SER A 27 -3.629 10.668 2.557 1.00 10.00 H new ATOM 0 HB2 SER A 27 -5.060 12.196 1.064 1.00 10.00 H new ATOM 0 HB3 SER A 27 -3.741 13.015 1.877 1.00 10.00 H new ATOM 0 HG SER A 27 -3.861 13.568 -0.379 1.00 10.00 H new ATOM 451 N LEU A 28 -3.267 9.227 -0.287 1.00 10.00 N ATOM 452 CA LEU A 28 -3.702 8.118 -1.147 1.00 10.00 C ATOM 453 C LEU A 28 -3.098 6.757 -0.752 1.00 10.00 C ATOM 454 O LEU A 28 -3.321 5.772 -1.451 1.00 10.00 O ATOM 455 CB LEU A 28 -3.423 8.464 -2.623 1.00 10.00 C ATOM 456 CG LEU A 28 -4.166 9.704 -3.158 1.00 10.00 C ATOM 457 CD1 LEU A 28 -3.854 9.855 -4.646 1.00 10.00 C ATOM 458 CD2 LEU A 28 -5.688 9.617 -3.009 1.00 10.00 C ATOM 0 H LEU A 28 -2.316 9.534 -0.491 1.00 10.00 H new ATOM 0 HA LEU A 28 -4.776 8.000 -1.004 1.00 10.00 H new ATOM 0 HB2 LEU A 28 -2.351 8.621 -2.746 1.00 10.00 H new ATOM 0 HB3 LEU A 28 -3.692 7.605 -3.238 1.00 10.00 H new ATOM 0 HG LEU A 28 -3.823 10.554 -2.568 1.00 10.00 H new ATOM 0 HD11 LEU A 28 -4.373 10.729 -5.040 1.00 10.00 H new ATOM 0 HD12 LEU A 28 -2.780 9.979 -4.782 1.00 10.00 H new ATOM 0 HD13 LEU A 28 -4.187 8.965 -5.180 1.00 10.00 H new ATOM 0 HD21 LEU A 28 -6.145 10.523 -3.406 1.00 10.00 H new ATOM 0 HD22 LEU A 28 -6.059 8.752 -3.560 1.00 10.00 H new ATOM 0 HD23 LEU A 28 -5.945 9.513 -1.955 1.00 10.00 H new ATOM 470 N LEU A 29 -2.388 6.653 0.378 1.00 10.00 N ATOM 471 CA LEU A 29 -2.042 5.358 0.986 1.00 10.00 C ATOM 472 C LEU A 29 -3.289 4.480 1.256 1.00 10.00 C ATOM 473 O LEU A 29 -3.319 3.344 0.773 1.00 10.00 O ATOM 474 CB LEU A 29 -1.173 5.603 2.235 1.00 10.00 C ATOM 475 CG LEU A 29 -0.789 4.340 3.028 1.00 10.00 C ATOM 476 CD1 LEU A 29 -0.120 3.285 2.151 1.00 10.00 C ATOM 477 CD2 LEU A 29 0.179 4.710 4.154 1.00 10.00 C ATOM 0 H LEU A 29 -2.038 7.459 0.896 1.00 10.00 H new ATOM 0 HA LEU A 29 -1.453 4.774 0.279 1.00 10.00 H new ATOM 0 HB2 LEU A 29 -0.259 6.111 1.927 1.00 10.00 H new ATOM 0 HB3 LEU A 29 -1.706 6.282 2.901 1.00 10.00 H new ATOM 0 HG LEU A 29 -1.714 3.923 3.426 1.00 10.00 H new ATOM 0 HD11 LEU A 29 0.131 2.414 2.757 1.00 10.00 H new ATOM 0 HD12 LEU A 29 -0.802 2.988 1.354 1.00 10.00 H new ATOM 0 HD13 LEU A 29 0.789 3.698 1.715 1.00 10.00 H new ATOM 0 HD21 LEU A 29 0.448 3.813 4.712 1.00 10.00 H new ATOM 0 HD22 LEU A 29 1.078 5.156 3.729 1.00 10.00 H new ATOM 0 HD23 LEU A 29 -0.299 5.425 4.824 1.00 10.00 H new ATOM 489 N PRO A 30 -4.356 4.988 1.913 1.00 10.00 N ATOM 490 CA PRO A 30 -5.653 4.305 1.995 1.00 10.00 C ATOM 491 C PRO A 30 -6.171 3.821 0.640 1.00 10.00 C ATOM 492 O PRO A 30 -6.578 2.673 0.472 1.00 10.00 O ATOM 493 CB PRO A 30 -6.625 5.337 2.574 1.00 10.00 C ATOM 494 CG PRO A 30 -5.769 6.388 3.264 1.00 10.00 C ATOM 495 CD PRO A 30 -4.357 6.205 2.712 1.00 10.00 C ATOM 0 HA PRO A 30 -5.555 3.410 2.609 1.00 10.00 H new ATOM 0 HB2 PRO A 30 -7.231 5.785 1.787 1.00 10.00 H new ATOM 0 HB3 PRO A 30 -7.313 4.871 3.280 1.00 10.00 H new ATOM 0 HG2 PRO A 30 -6.142 7.392 3.059 1.00 10.00 H new ATOM 0 HG3 PRO A 30 -5.786 6.257 4.346 1.00 10.00 H new ATOM 0 HD2 PRO A 30 -4.068 7.063 2.105 1.00 10.00 H new ATOM 0 HD3 PRO A 30 -3.634 6.131 3.524 1.00 10.00 H new ATOM 503 N ALA A 31 -6.102 4.715 -0.343 1.00 10.00 N ATOM 504 CA ALA A 31 -6.525 4.492 -1.716 1.00 10.00 C ATOM 505 C ALA A 31 -5.619 3.520 -2.506 1.00 10.00 C ATOM 506 O ALA A 31 -5.999 3.109 -3.604 1.00 10.00 O ATOM 507 CB ALA A 31 -6.639 5.870 -2.378 1.00 10.00 C ATOM 0 H ALA A 31 -5.733 5.654 -0.194 1.00 10.00 H new ATOM 0 HA ALA A 31 -7.489 3.983 -1.718 1.00 10.00 H new ATOM 0 HB1 ALA A 31 -6.955 5.751 -3.414 1.00 10.00 H new ATOM 0 HB2 ALA A 31 -7.373 6.472 -1.842 1.00 10.00 H new ATOM 0 HB3 ALA A 31 -5.670 6.369 -2.349 1.00 10.00 H new ATOM 513 N LEU A 32 -4.461 3.102 -1.971 1.00 10.00 N ATOM 514 CA LEU A 32 -3.590 2.088 -2.572 1.00 10.00 C ATOM 515 C LEU A 32 -3.797 0.734 -1.892 1.00 10.00 C ATOM 516 O LEU A 32 -3.913 -0.281 -2.572 1.00 10.00 O ATOM 517 CB LEU A 32 -2.135 2.558 -2.440 1.00 10.00 C ATOM 518 CG LEU A 32 -1.065 1.545 -2.881 1.00 10.00 C ATOM 519 CD1 LEU A 32 -1.280 1.081 -4.323 1.00 10.00 C ATOM 520 CD2 LEU A 32 0.316 2.188 -2.717 1.00 10.00 C ATOM 0 H LEU A 32 -4.100 3.469 -1.091 1.00 10.00 H new ATOM 0 HA LEU A 32 -3.835 1.962 -3.627 1.00 10.00 H new ATOM 0 HB2 LEU A 32 -2.012 3.468 -3.027 1.00 10.00 H new ATOM 0 HB3 LEU A 32 -1.951 2.823 -1.399 1.00 10.00 H new ATOM 0 HG LEU A 32 -1.140 0.657 -2.253 1.00 10.00 H new ATOM 0 HD11 LEU A 32 -0.503 0.367 -4.595 1.00 10.00 H new ATOM 0 HD12 LEU A 32 -2.257 0.606 -4.410 1.00 10.00 H new ATOM 0 HD13 LEU A 32 -1.233 1.940 -4.992 1.00 10.00 H new ATOM 0 HD21 LEU A 32 1.086 1.481 -3.026 1.00 10.00 H new ATOM 0 HD22 LEU A 32 0.376 3.083 -3.336 1.00 10.00 H new ATOM 0 HD23 LEU A 32 0.470 2.458 -1.672 1.00 10.00 H new ATOM 532 N LEU A 33 -3.949 0.725 -0.567 1.00 10.00 N ATOM 533 CA LEU A 33 -4.419 -0.437 0.190 1.00 10.00 C ATOM 534 C LEU A 33 -5.770 -0.931 -0.358 1.00 10.00 C ATOM 535 O LEU A 33 -5.948 -2.125 -0.595 1.00 10.00 O ATOM 536 CB LEU A 33 -4.494 -0.040 1.673 1.00 10.00 C ATOM 537 CG LEU A 33 -3.110 0.236 2.296 1.00 10.00 C ATOM 538 CD1 LEU A 33 -3.248 1.215 3.457 1.00 10.00 C ATOM 539 CD2 LEU A 33 -2.454 -1.051 2.794 1.00 10.00 C ATOM 0 H LEU A 33 -3.747 1.535 0.019 1.00 10.00 H new ATOM 0 HA LEU A 33 -3.727 -1.272 0.085 1.00 10.00 H new ATOM 0 HB2 LEU A 33 -5.115 0.850 1.774 1.00 10.00 H new ATOM 0 HB3 LEU A 33 -4.985 -0.837 2.232 1.00 10.00 H new ATOM 0 HG LEU A 33 -2.476 0.666 1.520 1.00 10.00 H new ATOM 0 HD11 LEU A 33 -2.267 1.405 3.892 1.00 10.00 H new ATOM 0 HD12 LEU A 33 -3.672 2.152 3.095 1.00 10.00 H new ATOM 0 HD13 LEU A 33 -3.905 0.789 4.216 1.00 10.00 H new ATOM 0 HD21 LEU A 33 -1.481 -0.819 3.227 1.00 10.00 H new ATOM 0 HD22 LEU A 33 -3.087 -1.513 3.551 1.00 10.00 H new ATOM 0 HD23 LEU A 33 -2.325 -1.740 1.959 1.00 10.00 H new ATOM 551 N GLN A 34 -6.683 -0.011 -0.685 1.00 10.00 N ATOM 552 CA GLN A 34 -7.928 -0.315 -1.399 1.00 10.00 C ATOM 553 C GLN A 34 -7.697 -0.948 -2.786 1.00 10.00 C ATOM 554 O GLN A 34 -8.462 -1.836 -3.169 1.00 10.00 O ATOM 555 CB GLN A 34 -8.767 0.974 -1.502 1.00 10.00 C ATOM 556 CG GLN A 34 -10.126 0.814 -2.209 1.00 10.00 C ATOM 557 CD GLN A 34 -11.070 -0.164 -1.509 1.00 10.00 C ATOM 558 OE1 GLN A 34 -11.883 0.204 -0.670 1.00 10.00 O ATOM 559 NE2 GLN A 34 -11.009 -1.442 -1.823 1.00 10.00 N ATOM 0 H GLN A 34 -6.577 0.978 -0.459 1.00 10.00 H new ATOM 0 HA GLN A 34 -8.469 -1.069 -0.828 1.00 10.00 H new ATOM 0 HB2 GLN A 34 -8.941 1.357 -0.497 1.00 10.00 H new ATOM 0 HB3 GLN A 34 -8.185 1.727 -2.034 1.00 10.00 H new ATOM 0 HG2 GLN A 34 -10.609 1.789 -2.274 1.00 10.00 H new ATOM 0 HG3 GLN A 34 -9.957 0.474 -3.231 1.00 10.00 H new ATOM 0 HE21 GLN A 34 -10.337 -1.764 -2.520 1.00 10.00 H new ATOM 0 HE22 GLN A 34 -11.633 -2.109 -1.369 1.00 10.00 H new ATOM 568 N GLN A 35 -6.663 -0.543 -3.536 1.00 10.00 N ATOM 569 CA GLN A 35 -6.400 -1.108 -4.874 1.00 10.00 C ATOM 570 C GLN A 35 -5.734 -2.486 -4.801 1.00 10.00 C ATOM 571 O GLN A 35 -6.085 -3.383 -5.571 1.00 10.00 O ATOM 572 CB GLN A 35 -5.547 -0.143 -5.713 1.00 10.00 C ATOM 573 CG GLN A 35 -6.379 1.035 -6.238 1.00 10.00 C ATOM 574 CD GLN A 35 -5.511 2.057 -6.971 1.00 10.00 C ATOM 575 OE1 GLN A 35 -5.166 1.907 -8.137 1.00 10.00 O ATOM 576 NE2 GLN A 35 -5.120 3.131 -6.319 1.00 10.00 N ATOM 0 H GLN A 35 -5.995 0.171 -3.244 1.00 10.00 H new ATOM 0 HA GLN A 35 -7.366 -1.241 -5.360 1.00 10.00 H new ATOM 0 HB2 GLN A 35 -4.722 0.234 -5.108 1.00 10.00 H new ATOM 0 HB3 GLN A 35 -5.107 -0.681 -6.552 1.00 10.00 H new ATOM 0 HG2 GLN A 35 -7.151 0.664 -6.912 1.00 10.00 H new ATOM 0 HG3 GLN A 35 -6.888 1.520 -5.406 1.00 10.00 H new ATOM 0 HE21 GLN A 35 -5.400 3.268 -5.348 1.00 10.00 H new ATOM 0 HE22 GLN A 35 -4.537 3.826 -6.785 1.00 10.00 H new ATOM 585 N ILE A 36 -4.852 -2.695 -3.821 1.00 10.00 N ATOM 586 CA ILE A 36 -4.344 -4.023 -3.460 1.00 10.00 C ATOM 587 C ILE A 36 -5.526 -4.923 -3.060 1.00 10.00 C ATOM 588 O ILE A 36 -5.608 -6.049 -3.530 1.00 10.00 O ATOM 589 CB ILE A 36 -3.267 -3.914 -2.361 1.00 10.00 C ATOM 590 CG1 ILE A 36 -2.063 -3.076 -2.860 1.00 10.00 C ATOM 591 CG2 ILE A 36 -2.767 -5.311 -1.925 1.00 10.00 C ATOM 592 CD1 ILE A 36 -1.215 -2.523 -1.713 1.00 10.00 C ATOM 0 H ILE A 36 -4.467 -1.942 -3.251 1.00 10.00 H new ATOM 0 HA ILE A 36 -3.853 -4.484 -4.317 1.00 10.00 H new ATOM 0 HB ILE A 36 -3.725 -3.421 -1.504 1.00 10.00 H new ATOM 0 HG12 ILE A 36 -1.437 -3.694 -3.504 1.00 10.00 H new ATOM 0 HG13 ILE A 36 -2.428 -2.249 -3.468 1.00 10.00 H new ATOM 0 HG21 ILE A 36 -2.009 -5.200 -1.150 1.00 10.00 H new ATOM 0 HG22 ILE A 36 -3.603 -5.891 -1.535 1.00 10.00 H new ATOM 0 HG23 ILE A 36 -2.336 -5.827 -2.783 1.00 10.00 H new ATOM 0 HD11 ILE A 36 -0.386 -1.944 -2.120 1.00 10.00 H new ATOM 0 HD12 ILE A 36 -1.830 -1.881 -1.082 1.00 10.00 H new ATOM 0 HD13 ILE A 36 -0.824 -3.349 -1.119 1.00 10.00 H new ATOM 604 N GLY A 37 -6.507 -4.422 -2.298 1.00 10.00 N ATOM 605 CA GLY A 37 -7.737 -5.154 -1.967 1.00 10.00 C ATOM 606 C GLY A 37 -8.613 -5.543 -3.169 1.00 10.00 C ATOM 607 O GLY A 37 -9.280 -6.579 -3.118 1.00 10.00 O ATOM 0 H GLY A 37 -6.469 -3.488 -1.890 1.00 10.00 H new ATOM 0 HA2 GLY A 37 -7.466 -6.061 -1.427 1.00 10.00 H new ATOM 0 HA3 GLY A 37 -8.332 -4.544 -1.287 1.00 10.00 H new ATOM 611 N ARG A 38 -8.606 -4.762 -4.259 1.00 10.00 N ATOM 612 CA ARG A 38 -9.314 -5.096 -5.512 1.00 10.00 C ATOM 613 C ARG A 38 -8.624 -6.201 -6.320 1.00 10.00 C ATOM 614 O ARG A 38 -9.299 -7.116 -6.791 1.00 10.00 O ATOM 615 CB ARG A 38 -9.499 -3.841 -6.381 1.00 10.00 C ATOM 616 CG ARG A 38 -10.548 -2.860 -5.838 1.00 10.00 C ATOM 617 CD ARG A 38 -11.978 -3.415 -5.812 1.00 10.00 C ATOM 618 NE ARG A 38 -12.446 -3.840 -7.148 1.00 10.00 N ATOM 619 CZ ARG A 38 -13.399 -4.715 -7.418 1.00 10.00 C ATOM 620 NH1 ARG A 38 -14.085 -5.311 -6.481 1.00 10.00 N ATOM 621 NH2 ARG A 38 -13.690 -5.010 -8.652 1.00 10.00 N ATOM 0 H ARG A 38 -8.106 -3.874 -4.300 1.00 10.00 H new ATOM 0 HA ARG A 38 -10.289 -5.484 -5.218 1.00 10.00 H new ATOM 0 HB2 ARG A 38 -8.543 -3.325 -6.466 1.00 10.00 H new ATOM 0 HB3 ARG A 38 -9.787 -4.146 -7.387 1.00 10.00 H new ATOM 0 HG2 ARG A 38 -10.266 -2.568 -4.827 1.00 10.00 H new ATOM 0 HG3 ARG A 38 -10.533 -1.956 -6.447 1.00 10.00 H new ATOM 0 HD2 ARG A 38 -12.023 -4.263 -5.129 1.00 10.00 H new ATOM 0 HD3 ARG A 38 -12.652 -2.654 -5.420 1.00 10.00 H new ATOM 0 HE ARG A 38 -11.983 -3.411 -7.949 1.00 10.00 H new ATOM 0 HH11 ARG A 38 -13.893 -5.107 -5.500 1.00 10.00 H new ATOM 0 HH12 ARG A 38 -14.813 -5.981 -6.730 1.00 10.00 H new ATOM 0 HH21 ARG A 38 -13.182 -4.565 -9.416 1.00 10.00 H new ATOM 0 HH22 ARG A 38 -14.426 -5.686 -8.855 1.00 10.00 H new ATOM 635 N GLU A 39 -7.302 -6.138 -6.488 1.00 10.00 N ATOM 636 CA GLU A 39 -6.541 -7.051 -7.343 1.00 10.00 C ATOM 637 C GLU A 39 -5.998 -8.293 -6.607 1.00 10.00 C ATOM 638 O GLU A 39 -5.887 -9.373 -7.194 1.00 10.00 O ATOM 639 CB GLU A 39 -5.367 -6.257 -7.927 1.00 10.00 C ATOM 640 CG GLU A 39 -5.804 -5.166 -8.915 1.00 10.00 C ATOM 641 CD GLU A 39 -4.610 -4.653 -9.746 1.00 10.00 C ATOM 642 OE1 GLU A 39 -3.680 -4.030 -9.180 1.00 10.00 O ATOM 643 OE2 GLU A 39 -4.597 -4.864 -10.986 1.00 10.00 O ATOM 0 H GLU A 39 -6.720 -5.439 -6.026 1.00 10.00 H new ATOM 0 HA GLU A 39 -7.216 -7.430 -8.110 1.00 10.00 H new ATOM 0 HB2 GLU A 39 -4.807 -5.797 -7.112 1.00 10.00 H new ATOM 0 HB3 GLU A 39 -4.688 -6.944 -8.432 1.00 10.00 H new ATOM 0 HG2 GLU A 39 -6.571 -5.561 -9.581 1.00 10.00 H new ATOM 0 HG3 GLU A 39 -6.253 -4.336 -8.369 1.00 10.00 H new ATOM 650 N ASN A 40 -5.677 -8.144 -5.321 1.00 10.00 N ATOM 651 CA ASN A 40 -4.977 -9.106 -4.466 1.00 10.00 C ATOM 652 C ASN A 40 -5.446 -8.984 -2.991 1.00 10.00 C ATOM 653 O ASN A 40 -4.643 -8.626 -2.122 1.00 10.00 O ATOM 654 CB ASN A 40 -3.457 -8.851 -4.535 1.00 10.00 C ATOM 655 CG ASN A 40 -2.755 -9.154 -5.840 1.00 10.00 C ATOM 656 OD1 ASN A 40 -2.829 -8.427 -6.821 1.00 10.00 O ATOM 657 ND2 ASN A 40 -1.954 -10.196 -5.848 1.00 10.00 N ATOM 0 H ASN A 40 -5.915 -7.291 -4.815 1.00 10.00 H new ATOM 0 HA ASN A 40 -5.206 -10.110 -4.825 1.00 10.00 H new ATOM 0 HB2 ASN A 40 -3.281 -7.803 -4.294 1.00 10.00 H new ATOM 0 HB3 ASN A 40 -2.981 -9.442 -3.752 1.00 10.00 H new ATOM 0 HD21 ASN A 40 -1.392 -10.401 -6.674 1.00 10.00 H new ATOM 0 HD22 ASN A 40 -1.895 -10.800 -5.028 1.00 10.00 H new ATOM 664 N PRO A 41 -6.715 -9.277 -2.645 1.00 10.00 N ATOM 665 CA PRO A 41 -7.194 -9.208 -1.258 1.00 10.00 C ATOM 666 C PRO A 41 -6.367 -10.049 -0.265 1.00 10.00 C ATOM 667 O PRO A 41 -6.322 -9.746 0.927 1.00 10.00 O ATOM 668 CB PRO A 41 -8.667 -9.625 -1.314 1.00 10.00 C ATOM 669 CG PRO A 41 -8.759 -10.461 -2.585 1.00 10.00 C ATOM 670 CD PRO A 41 -7.769 -9.768 -3.517 1.00 10.00 C ATOM 0 HA PRO A 41 -7.078 -8.198 -0.865 1.00 10.00 H new ATOM 0 HB2 PRO A 41 -8.954 -10.201 -0.434 1.00 10.00 H new ATOM 0 HB3 PRO A 41 -9.327 -8.759 -1.356 1.00 10.00 H new ATOM 0 HG2 PRO A 41 -8.486 -11.501 -2.406 1.00 10.00 H new ATOM 0 HG3 PRO A 41 -9.769 -10.463 -2.996 1.00 10.00 H new ATOM 0 HD2 PRO A 41 -7.376 -10.461 -4.261 1.00 10.00 H new ATOM 0 HD3 PRO A 41 -8.244 -8.952 -4.061 1.00 10.00 H new ATOM 678 N GLN A 42 -5.650 -11.064 -0.752 1.00 10.00 N ATOM 679 CA GLN A 42 -4.772 -11.943 0.027 1.00 10.00 C ATOM 680 C GLN A 42 -3.433 -11.278 0.359 1.00 10.00 C ATOM 681 O GLN A 42 -2.943 -11.391 1.484 1.00 10.00 O ATOM 682 CB GLN A 42 -4.510 -13.239 -0.759 1.00 10.00 C ATOM 683 CG GLN A 42 -5.787 -13.803 -1.405 1.00 10.00 C ATOM 684 CD GLN A 42 -5.953 -13.419 -2.880 1.00 10.00 C ATOM 685 OE1 GLN A 42 -5.598 -12.330 -3.317 1.00 10.00 O ATOM 686 NE2 GLN A 42 -6.505 -14.282 -3.705 1.00 10.00 N ATOM 0 H GLN A 42 -5.665 -11.307 -1.742 1.00 10.00 H new ATOM 0 HA GLN A 42 -5.280 -12.161 0.967 1.00 10.00 H new ATOM 0 HB2 GLN A 42 -3.769 -13.046 -1.535 1.00 10.00 H new ATOM 0 HB3 GLN A 42 -4.084 -13.987 -0.090 1.00 10.00 H new ATOM 0 HG2 GLN A 42 -5.777 -14.890 -1.321 1.00 10.00 H new ATOM 0 HG3 GLN A 42 -6.653 -13.448 -0.847 1.00 10.00 H new ATOM 0 HE21 GLN A 42 -6.807 -15.194 -3.362 1.00 10.00 H new ATOM 0 HE22 GLN A 42 -6.631 -14.040 -4.688 1.00 10.00 H new ATOM 695 N LEU A 43 -2.850 -10.546 -0.596 1.00 10.00 N ATOM 696 CA LEU A 43 -1.732 -9.637 -0.331 1.00 10.00 C ATOM 697 C LEU A 43 -2.172 -8.482 0.566 1.00 10.00 C ATOM 698 O LEU A 43 -1.380 -7.989 1.363 1.00 10.00 O ATOM 699 CB LEU A 43 -1.185 -9.088 -1.663 1.00 10.00 C ATOM 700 CG LEU A 43 0.053 -8.185 -1.535 1.00 10.00 C ATOM 701 CD1 LEU A 43 1.202 -8.839 -0.764 1.00 10.00 C ATOM 702 CD2 LEU A 43 0.551 -7.788 -2.923 1.00 10.00 C ATOM 0 H LEU A 43 -3.140 -10.568 -1.574 1.00 10.00 H new ATOM 0 HA LEU A 43 -0.948 -10.191 0.185 1.00 10.00 H new ATOM 0 HB2 LEU A 43 -0.937 -9.929 -2.311 1.00 10.00 H new ATOM 0 HB3 LEU A 43 -1.976 -8.526 -2.159 1.00 10.00 H new ATOM 0 HG LEU A 43 -0.262 -7.309 -0.968 1.00 10.00 H new ATOM 0 HD11 LEU A 43 2.044 -8.149 -0.710 1.00 10.00 H new ATOM 0 HD12 LEU A 43 0.870 -9.085 0.245 1.00 10.00 H new ATOM 0 HD13 LEU A 43 1.512 -9.750 -1.276 1.00 10.00 H new ATOM 0 HD21 LEU A 43 1.428 -7.148 -2.826 1.00 10.00 H new ATOM 0 HD22 LEU A 43 0.816 -8.684 -3.485 1.00 10.00 H new ATOM 0 HD23 LEU A 43 -0.235 -7.248 -3.451 1.00 10.00 H new ATOM 714 N LEU A 44 -3.436 -8.074 0.469 1.00 10.00 N ATOM 715 CA LEU A 44 -3.927 -6.926 1.244 1.00 10.00 C ATOM 716 C LEU A 44 -3.996 -7.258 2.734 1.00 10.00 C ATOM 717 O LEU A 44 -3.381 -6.593 3.564 1.00 10.00 O ATOM 718 CB LEU A 44 -5.297 -6.478 0.720 1.00 10.00 C ATOM 719 CG LEU A 44 -5.754 -5.072 1.158 1.00 10.00 C ATOM 720 CD1 LEU A 44 -6.775 -5.121 2.284 1.00 10.00 C ATOM 721 CD2 LEU A 44 -4.651 -4.081 1.545 1.00 10.00 C ATOM 0 H LEU A 44 -4.135 -8.513 -0.130 1.00 10.00 H new ATOM 0 HA LEU A 44 -3.223 -6.103 1.120 1.00 10.00 H new ATOM 0 HB2 LEU A 44 -5.277 -6.510 -0.369 1.00 10.00 H new ATOM 0 HB3 LEU A 44 -6.044 -7.201 1.047 1.00 10.00 H new ATOM 0 HG LEU A 44 -6.200 -4.687 0.241 1.00 10.00 H new ATOM 0 HD11 LEU A 44 -7.065 -4.106 2.556 1.00 10.00 H new ATOM 0 HD12 LEU A 44 -7.655 -5.674 1.954 1.00 10.00 H new ATOM 0 HD13 LEU A 44 -6.338 -5.618 3.150 1.00 10.00 H new ATOM 0 HD21 LEU A 44 -5.100 -3.131 1.833 1.00 10.00 H new ATOM 0 HD22 LEU A 44 -4.080 -4.481 2.383 1.00 10.00 H new ATOM 0 HD23 LEU A 44 -3.987 -3.925 0.695 1.00 10.00 H new ATOM 733 N GLN A 45 -4.685 -8.353 3.040 1.00 10.00 N ATOM 734 CA GLN A 45 -4.722 -8.963 4.379 1.00 10.00 C ATOM 735 C GLN A 45 -3.326 -9.274 4.962 1.00 10.00 C ATOM 736 O GLN A 45 -3.150 -9.242 6.180 1.00 10.00 O ATOM 737 CB GLN A 45 -5.591 -10.233 4.349 1.00 10.00 C ATOM 738 CG GLN A 45 -7.095 -9.937 4.200 1.00 10.00 C ATOM 739 CD GLN A 45 -7.681 -9.212 5.413 1.00 10.00 C ATOM 740 OE1 GLN A 45 -7.636 -9.683 6.543 1.00 10.00 O ATOM 741 NE2 GLN A 45 -8.255 -8.039 5.236 1.00 10.00 N ATOM 0 H GLN A 45 -5.247 -8.857 2.354 1.00 10.00 H new ATOM 0 HA GLN A 45 -5.163 -8.223 5.046 1.00 10.00 H new ATOM 0 HB2 GLN A 45 -5.269 -10.866 3.523 1.00 10.00 H new ATOM 0 HB3 GLN A 45 -5.428 -10.799 5.266 1.00 10.00 H new ATOM 0 HG2 GLN A 45 -7.254 -9.331 3.308 1.00 10.00 H new ATOM 0 HG3 GLN A 45 -7.631 -10.874 4.049 1.00 10.00 H new ATOM 0 HE21 GLN A 45 -8.302 -7.630 4.303 1.00 10.00 H new ATOM 0 HE22 GLN A 45 -8.652 -7.540 6.032 1.00 10.00 H new ATOM 750 N GLN A 46 -2.319 -9.559 4.131 1.00 10.00 N ATOM 751 CA GLN A 46 -0.922 -9.714 4.558 1.00 10.00 C ATOM 752 C GLN A 46 -0.202 -8.381 4.805 1.00 10.00 C ATOM 753 O GLN A 46 0.514 -8.251 5.798 1.00 10.00 O ATOM 754 CB GLN A 46 -0.182 -10.503 3.471 1.00 10.00 C ATOM 755 CG GLN A 46 -0.455 -12.005 3.610 1.00 10.00 C ATOM 756 CD GLN A 46 0.198 -12.804 2.488 1.00 10.00 C ATOM 757 OE1 GLN A 46 1.311 -13.305 2.598 1.00 10.00 O ATOM 758 NE2 GLN A 46 -0.470 -12.945 1.363 1.00 10.00 N ATOM 0 H GLN A 46 -2.451 -9.691 3.128 1.00 10.00 H new ATOM 0 HA GLN A 46 -0.923 -10.238 5.514 1.00 10.00 H new ATOM 0 HB2 GLN A 46 -0.500 -10.160 2.486 1.00 10.00 H new ATOM 0 HB3 GLN A 46 0.889 -10.315 3.544 1.00 10.00 H new ATOM 0 HG2 GLN A 46 -0.080 -12.355 4.572 1.00 10.00 H new ATOM 0 HG3 GLN A 46 -1.531 -12.181 3.604 1.00 10.00 H new ATOM 0 HE21 GLN A 46 -1.397 -12.531 1.265 1.00 10.00 H new ATOM 0 HE22 GLN A 46 -0.061 -13.469 0.589 1.00 10.00 H new ATOM 767 N ILE A 47 -0.388 -7.381 3.943 1.00 10.00 N ATOM 768 CA ILE A 47 0.170 -6.032 4.113 1.00 10.00 C ATOM 769 C ILE A 47 -0.414 -5.346 5.352 1.00 10.00 C ATOM 770 O ILE A 47 0.332 -4.714 6.097 1.00 10.00 O ATOM 771 CB ILE A 47 -0.027 -5.212 2.816 1.00 10.00 C ATOM 772 CG1 ILE A 47 1.034 -5.696 1.799 1.00 10.00 C ATOM 773 CG2 ILE A 47 0.091 -3.697 3.052 1.00 10.00 C ATOM 774 CD1 ILE A 47 0.901 -5.075 0.409 1.00 10.00 C ATOM 0 H ILE A 47 -0.940 -7.484 3.091 1.00 10.00 H new ATOM 0 HA ILE A 47 1.243 -6.104 4.289 1.00 10.00 H new ATOM 0 HB ILE A 47 -1.036 -5.373 2.437 1.00 10.00 H new ATOM 0 HG12 ILE A 47 2.026 -5.471 2.191 1.00 10.00 H new ATOM 0 HG13 ILE A 47 0.965 -6.780 1.708 1.00 10.00 H new ATOM 0 HG21 ILE A 47 -0.056 -3.169 2.109 1.00 10.00 H new ATOM 0 HG22 ILE A 47 -0.668 -3.380 3.767 1.00 10.00 H new ATOM 0 HG23 ILE A 47 1.080 -3.466 3.447 1.00 10.00 H new ATOM 0 HD11 ILE A 47 1.683 -5.468 -0.241 1.00 10.00 H new ATOM 0 HD12 ILE A 47 -0.076 -5.321 -0.008 1.00 10.00 H new ATOM 0 HD13 ILE A 47 1.001 -3.992 0.483 1.00 10.00 H new ATOM 786 N SER A 48 -1.711 -5.505 5.630 1.00 10.00 N ATOM 787 CA SER A 48 -2.351 -4.899 6.811 1.00 10.00 C ATOM 788 C SER A 48 -1.852 -5.505 8.131 1.00 10.00 C ATOM 789 O SER A 48 -1.696 -4.792 9.126 1.00 10.00 O ATOM 790 CB SER A 48 -3.879 -4.978 6.717 1.00 10.00 C ATOM 791 OG SER A 48 -4.333 -6.320 6.765 1.00 10.00 O ATOM 0 H SER A 48 -2.347 -6.053 5.050 1.00 10.00 H new ATOM 0 HA SER A 48 -2.060 -3.849 6.815 1.00 10.00 H new ATOM 0 HB2 SER A 48 -4.325 -4.412 7.535 1.00 10.00 H new ATOM 0 HB3 SER A 48 -4.212 -4.513 5.789 1.00 10.00 H new ATOM 0 HG SER A 48 -5.311 -6.337 6.704 1.00 10.00 H new ATOM 797 N GLN A 49 -1.502 -6.796 8.125 1.00 10.00 N ATOM 798 CA GLN A 49 -0.817 -7.502 9.217 1.00 10.00 C ATOM 799 C GLN A 49 0.638 -7.038 9.463 1.00 10.00 C ATOM 800 O GLN A 49 1.216 -7.378 10.498 1.00 10.00 O ATOM 801 CB GLN A 49 -0.878 -9.017 8.932 1.00 10.00 C ATOM 802 CG GLN A 49 -2.216 -9.611 9.394 1.00 10.00 C ATOM 803 CD GLN A 49 -2.304 -11.105 9.090 1.00 10.00 C ATOM 804 OE1 GLN A 49 -1.994 -11.961 9.911 1.00 10.00 O ATOM 805 NE2 GLN A 49 -2.723 -11.476 7.900 1.00 10.00 N ATOM 0 H GLN A 49 -1.695 -7.403 7.328 1.00 10.00 H new ATOM 0 HA GLN A 49 -1.340 -7.259 10.142 1.00 10.00 H new ATOM 0 HB2 GLN A 49 -0.746 -9.195 7.865 1.00 10.00 H new ATOM 0 HB3 GLN A 49 -0.057 -9.520 9.443 1.00 10.00 H new ATOM 0 HG2 GLN A 49 -2.336 -9.450 10.465 1.00 10.00 H new ATOM 0 HG3 GLN A 49 -3.036 -9.090 8.900 1.00 10.00 H new ATOM 0 HE21 GLN A 49 -2.984 -10.773 7.209 1.00 10.00 H new ATOM 0 HE22 GLN A 49 -2.787 -12.467 7.668 1.00 10.00 H new ATOM 814 N HIS A 50 1.224 -6.242 8.558 1.00 10.00 N ATOM 815 CA HIS A 50 2.628 -5.798 8.592 1.00 10.00 C ATOM 816 C HIS A 50 2.788 -4.317 8.181 1.00 10.00 C ATOM 817 O HIS A 50 3.832 -3.914 7.663 1.00 10.00 O ATOM 818 CB HIS A 50 3.463 -6.730 7.694 1.00 10.00 C ATOM 819 CG HIS A 50 3.396 -8.189 8.077 1.00 10.00 C ATOM 820 ND1 HIS A 50 2.617 -9.147 7.472 1.00 10.00 N ATOM 821 CD2 HIS A 50 4.070 -8.807 9.097 1.00 10.00 C ATOM 822 CE1 HIS A 50 2.818 -10.317 8.102 1.00 10.00 C ATOM 823 NE2 HIS A 50 3.705 -10.161 9.102 1.00 10.00 N ATOM 0 H HIS A 50 0.717 -5.875 7.753 1.00 10.00 H new ATOM 0 HA HIS A 50 2.990 -5.859 9.618 1.00 10.00 H new ATOM 0 HB2 HIS A 50 3.124 -6.621 6.664 1.00 10.00 H new ATOM 0 HB3 HIS A 50 4.503 -6.407 7.723 1.00 10.00 H new ATOM 0 HD1 HIS A 50 1.993 -8.995 6.680 1.00 10.00 H new ATOM 0 HD2 HIS A 50 4.762 -8.334 9.778 1.00 10.00 H new ATOM 0 HE1 HIS A 50 2.337 -11.249 7.843 1.00 10.00 H new ATOM 831 N GLN A 51 1.746 -3.495 8.359 1.00 10.00 N ATOM 832 CA GLN A 51 1.627 -2.187 7.704 1.00 10.00 C ATOM 833 C GLN A 51 2.689 -1.154 8.134 1.00 10.00 C ATOM 834 O GLN A 51 3.009 -0.246 7.370 1.00 10.00 O ATOM 835 CB GLN A 51 0.194 -1.659 7.895 1.00 10.00 C ATOM 836 CG GLN A 51 -0.226 -0.749 6.734 1.00 10.00 C ATOM 837 CD GLN A 51 -1.688 -0.319 6.845 1.00 10.00 C ATOM 838 OE1 GLN A 51 -2.613 -1.116 6.747 1.00 10.00 O ATOM 839 NE2 GLN A 51 -1.962 0.953 7.059 1.00 10.00 N ATOM 0 H GLN A 51 0.957 -3.721 8.965 1.00 10.00 H new ATOM 0 HA GLN A 51 1.829 -2.339 6.644 1.00 10.00 H new ATOM 0 HB2 GLN A 51 -0.498 -2.498 7.970 1.00 10.00 H new ATOM 0 HB3 GLN A 51 0.130 -1.108 8.833 1.00 10.00 H new ATOM 0 HG2 GLN A 51 0.412 0.135 6.717 1.00 10.00 H new ATOM 0 HG3 GLN A 51 -0.072 -1.271 5.790 1.00 10.00 H new ATOM 0 HE21 GLN A 51 -1.204 1.631 7.143 1.00 10.00 H new ATOM 0 HE22 GLN A 51 -2.932 1.259 7.140 1.00 10.00 H new ATOM 848 N GLU A 52 3.299 -1.312 9.312 1.00 10.00 N ATOM 849 CA GLU A 52 4.475 -0.522 9.717 1.00 10.00 C ATOM 850 C GLU A 52 5.684 -0.784 8.801 1.00 10.00 C ATOM 851 O GLU A 52 6.356 0.154 8.375 1.00 10.00 O ATOM 852 CB GLU A 52 4.848 -0.831 11.175 1.00 10.00 C ATOM 853 CG GLU A 52 3.772 -0.371 12.168 1.00 10.00 C ATOM 854 CD GLU A 52 4.210 -0.635 13.621 1.00 10.00 C ATOM 855 OE1 GLU A 52 4.861 0.246 14.235 1.00 10.00 O ATOM 856 OE2 GLU A 52 3.902 -1.724 14.166 1.00 10.00 O ATOM 0 H GLU A 52 2.996 -1.988 10.013 1.00 10.00 H new ATOM 0 HA GLU A 52 4.208 0.531 9.625 1.00 10.00 H new ATOM 0 HB2 GLU A 52 5.006 -1.904 11.287 1.00 10.00 H new ATOM 0 HB3 GLU A 52 5.792 -0.343 11.416 1.00 10.00 H new ATOM 0 HG2 GLU A 52 3.577 0.693 12.031 1.00 10.00 H new ATOM 0 HG3 GLU A 52 2.838 -0.895 11.965 1.00 10.00 H new ATOM 863 N HIS A 53 5.930 -2.046 8.432 1.00 10.00 N ATOM 864 CA HIS A 53 6.985 -2.424 7.488 1.00 10.00 C ATOM 865 C HIS A 53 6.641 -2.027 6.045 1.00 10.00 C ATOM 866 O HIS A 53 7.529 -1.631 5.290 1.00 10.00 O ATOM 867 CB HIS A 53 7.267 -3.929 7.592 1.00 10.00 C ATOM 868 CG HIS A 53 7.672 -4.354 8.983 1.00 10.00 C ATOM 869 ND1 HIS A 53 8.679 -3.801 9.742 1.00 10.00 N ATOM 870 CD2 HIS A 53 7.081 -5.325 9.747 1.00 10.00 C ATOM 871 CE1 HIS A 53 8.705 -4.428 10.928 1.00 10.00 C ATOM 872 NE2 HIS A 53 7.747 -5.373 10.980 1.00 10.00 N ATOM 0 H HIS A 53 5.396 -2.841 8.784 1.00 10.00 H new ATOM 0 HA HIS A 53 7.886 -1.874 7.758 1.00 10.00 H new ATOM 0 HB2 HIS A 53 6.377 -4.482 7.293 1.00 10.00 H new ATOM 0 HB3 HIS A 53 8.058 -4.195 6.891 1.00 10.00 H new ATOM 0 HD1 HIS A 53 9.299 -3.045 9.452 1.00 10.00 H new ATOM 0 HD2 HIS A 53 6.248 -5.945 9.451 1.00 10.00 H new ATOM 0 HE1 HIS A 53 9.396 -4.206 11.728 1.00 10.00 H new ATOM 880 N PHE A 54 5.354 -2.047 5.676 1.00 10.00 N ATOM 881 CA PHE A 54 4.878 -1.436 4.430 1.00 10.00 C ATOM 882 C PHE A 54 5.223 0.050 4.385 1.00 10.00 C ATOM 883 O PHE A 54 5.865 0.462 3.427 1.00 10.00 O ATOM 884 CB PHE A 54 3.377 -1.711 4.240 1.00 10.00 C ATOM 885 CG PHE A 54 2.794 -1.356 2.880 1.00 10.00 C ATOM 886 CD1 PHE A 54 3.381 -1.843 1.694 1.00 10.00 C ATOM 887 CD2 PHE A 54 1.606 -0.600 2.802 1.00 10.00 C ATOM 888 CE1 PHE A 54 2.799 -1.556 0.445 1.00 10.00 C ATOM 889 CE2 PHE A 54 1.015 -0.330 1.553 1.00 10.00 C ATOM 890 CZ PHE A 54 1.618 -0.798 0.373 1.00 10.00 C ATOM 0 H PHE A 54 4.618 -2.485 6.230 1.00 10.00 H new ATOM 0 HA PHE A 54 5.394 -1.895 3.586 1.00 10.00 H new ATOM 0 HB2 PHE A 54 3.197 -2.770 4.423 1.00 10.00 H new ATOM 0 HB3 PHE A 54 2.829 -1.158 5.002 1.00 10.00 H new ATOM 0 HD1 PHE A 54 4.281 -2.438 1.744 1.00 10.00 H new ATOM 0 HD2 PHE A 54 1.147 -0.226 3.705 1.00 10.00 H new ATOM 0 HE1 PHE A 54 3.262 -1.919 -0.461 1.00 10.00 H new ATOM 0 HE2 PHE A 54 0.097 0.237 1.502 1.00 10.00 H new ATOM 0 HZ PHE A 54 1.175 -0.576 -0.587 1.00 10.00 H new ATOM 900 N ILE A 55 4.923 0.827 5.433 1.00 10.00 N ATOM 901 CA ILE A 55 5.326 2.241 5.551 1.00 10.00 C ATOM 902 C ILE A 55 6.855 2.420 5.463 1.00 10.00 C ATOM 903 O ILE A 55 7.319 3.308 4.750 1.00 10.00 O ATOM 904 CB ILE A 55 4.686 2.891 6.792 1.00 10.00 C ATOM 905 CG1 ILE A 55 3.184 3.093 6.476 1.00 10.00 C ATOM 906 CG2 ILE A 55 5.355 4.233 7.169 1.00 10.00 C ATOM 907 CD1 ILE A 55 2.351 3.492 7.690 1.00 10.00 C ATOM 0 H ILE A 55 4.388 0.491 6.234 1.00 10.00 H new ATOM 0 HA ILE A 55 4.936 2.783 4.689 1.00 10.00 H new ATOM 0 HB ILE A 55 4.824 2.241 7.656 1.00 10.00 H new ATOM 0 HG12 ILE A 55 3.083 3.861 5.709 1.00 10.00 H new ATOM 0 HG13 ILE A 55 2.782 2.170 6.058 1.00 10.00 H new ATOM 0 HG21 ILE A 55 4.866 4.649 8.050 1.00 10.00 H new ATOM 0 HG22 ILE A 55 6.410 4.066 7.385 1.00 10.00 H new ATOM 0 HG23 ILE A 55 5.261 4.932 6.338 1.00 10.00 H new ATOM 0 HD11 ILE A 55 1.310 3.616 7.392 1.00 10.00 H new ATOM 0 HD12 ILE A 55 2.421 2.714 8.451 1.00 10.00 H new ATOM 0 HD13 ILE A 55 2.726 4.431 8.096 1.00 10.00 H new ATOM 919 N GLN A 56 7.657 1.560 6.103 1.00 10.00 N ATOM 920 CA GLN A 56 9.125 1.613 5.997 1.00 10.00 C ATOM 921 C GLN A 56 9.637 1.404 4.555 1.00 10.00 C ATOM 922 O GLN A 56 10.534 2.128 4.118 1.00 10.00 O ATOM 923 CB GLN A 56 9.773 0.600 6.956 1.00 10.00 C ATOM 924 CG GLN A 56 9.661 1.032 8.428 1.00 10.00 C ATOM 925 CD GLN A 56 10.191 -0.026 9.398 1.00 10.00 C ATOM 926 OE1 GLN A 56 9.847 -1.200 9.350 1.00 10.00 O ATOM 927 NE2 GLN A 56 11.055 0.338 10.325 1.00 10.00 N ATOM 0 H GLN A 56 7.312 0.812 6.705 1.00 10.00 H new ATOM 0 HA GLN A 56 9.421 2.621 6.286 1.00 10.00 H new ATOM 0 HB2 GLN A 56 9.298 -0.373 6.828 1.00 10.00 H new ATOM 0 HB3 GLN A 56 10.824 0.478 6.695 1.00 10.00 H new ATOM 0 HG2 GLN A 56 10.214 1.960 8.573 1.00 10.00 H new ATOM 0 HG3 GLN A 56 8.617 1.243 8.662 1.00 10.00 H new ATOM 0 HE21 GLN A 56 11.358 1.310 10.386 1.00 10.00 H new ATOM 0 HE22 GLN A 56 11.421 -0.352 10.981 1.00 10.00 H new ATOM 936 N MET A 57 9.058 0.468 3.790 1.00 10.00 N ATOM 937 CA MET A 57 9.395 0.248 2.369 1.00 10.00 C ATOM 938 C MET A 57 8.786 1.304 1.425 1.00 10.00 C ATOM 939 O MET A 57 9.351 1.608 0.374 1.00 10.00 O ATOM 940 CB MET A 57 8.929 -1.149 1.928 1.00 10.00 C ATOM 941 CG MET A 57 9.681 -2.280 2.644 1.00 10.00 C ATOM 942 SD MET A 57 9.253 -3.947 2.061 1.00 10.00 S ATOM 943 CE MET A 57 10.207 -4.003 0.517 1.00 10.00 C ATOM 0 H MET A 57 8.337 -0.164 4.138 1.00 10.00 H new ATOM 0 HA MET A 57 10.479 0.336 2.295 1.00 10.00 H new ATOM 0 HB2 MET A 57 7.861 -1.249 2.122 1.00 10.00 H new ATOM 0 HB3 MET A 57 9.068 -1.251 0.852 1.00 10.00 H new ATOM 0 HG2 MET A 57 10.752 -2.127 2.516 1.00 10.00 H new ATOM 0 HG3 MET A 57 9.476 -2.218 3.713 1.00 10.00 H new ATOM 0 HE1 MET A 57 9.593 -4.431 -0.275 1.00 10.00 H new ATOM 0 HE2 MET A 57 10.507 -2.993 0.238 1.00 10.00 H new ATOM 0 HE3 MET A 57 11.095 -4.618 0.660 1.00 10.00 H new ATOM 953 N LEU A 58 7.635 1.870 1.783 1.00 10.00 N ATOM 954 CA LEU A 58 6.906 2.922 1.063 1.00 10.00 C ATOM 955 C LEU A 58 7.640 4.268 1.027 1.00 10.00 C ATOM 956 O LEU A 58 7.528 5.015 0.056 1.00 10.00 O ATOM 957 CB LEU A 58 5.564 3.124 1.793 1.00 10.00 C ATOM 958 CG LEU A 58 4.378 2.367 1.197 1.00 10.00 C ATOM 959 CD1 LEU A 58 3.224 2.417 2.194 1.00 10.00 C ATOM 960 CD2 LEU A 58 3.937 3.049 -0.094 1.00 10.00 C ATOM 0 H LEU A 58 7.153 1.591 2.637 1.00 10.00 H new ATOM 0 HA LEU A 58 6.791 2.600 0.028 1.00 10.00 H new ATOM 0 HB2 LEU A 58 5.684 2.818 2.832 1.00 10.00 H new ATOM 0 HB3 LEU A 58 5.329 4.188 1.799 1.00 10.00 H new ATOM 0 HG LEU A 58 4.663 1.336 0.989 1.00 10.00 H new ATOM 0 HD11 LEU A 58 2.367 1.881 1.786 1.00 10.00 H new ATOM 0 HD12 LEU A 58 3.531 1.951 3.130 1.00 10.00 H new ATOM 0 HD13 LEU A 58 2.948 3.455 2.379 1.00 10.00 H new ATOM 0 HD21 LEU A 58 3.091 2.510 -0.520 1.00 10.00 H new ATOM 0 HD22 LEU A 58 3.642 4.076 0.120 1.00 10.00 H new ATOM 0 HD23 LEU A 58 4.763 3.049 -0.806 1.00 10.00 H new