USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=3 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 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 -159:sc= 0 (180deg=-0.0506) USER MOD Single : A 20 GLN : amide:sc= 0.97 K(o=0.97,f=-0.25) USER MOD Single : A 23 GLN : amide:sc= 0.919 K(o=0.92,f=-0.03) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= 0.742 K(o=0.74,f=-5.2!) USER MOD Single : A 35 GLN : amide:sc= 0.83 K(o=0.83,f=-0.27) USER MOD Single : A 40 ASN : amide:sc= 0.377 K(o=0.38,f=-5!) USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 GLN : amide:sc= -0.106 X(o=-0.11,f=-0.15) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 48 SER OG : rot 72:sc= 0.0149 USER MOD Single : A 49 GLN : amide:sc= 0.649 K(o=0.65,f=0) USER MOD Single : A 50 HIS : no HD1:sc= -0.0261 X(o=-0.026,f=-0.026) USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 53 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 56 GLN : amide:sc= -0.0616 X(o=-0.062,f=-0.062) USER MOD Single : A 57 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 228 N PHE A 15 5.347 -2.472 -7.291 1.00 10.00 N ATOM 229 CA PHE A 15 6.030 -1.935 -6.097 1.00 10.00 C ATOM 230 C PHE A 15 7.045 -0.843 -6.458 1.00 10.00 C ATOM 231 O PHE A 15 7.284 0.091 -5.695 1.00 10.00 O ATOM 232 CB PHE A 15 6.717 -3.099 -5.364 1.00 10.00 C ATOM 233 CG PHE A 15 7.605 -2.705 -4.196 1.00 10.00 C ATOM 234 CD1 PHE A 15 7.049 -2.506 -2.919 1.00 10.00 C ATOM 235 CD2 PHE A 15 8.994 -2.552 -4.379 1.00 10.00 C ATOM 236 CE1 PHE A 15 7.874 -2.182 -1.827 1.00 10.00 C ATOM 237 CE2 PHE A 15 9.818 -2.210 -3.291 1.00 10.00 C ATOM 238 CZ PHE A 15 9.260 -2.030 -2.013 1.00 10.00 C ATOM 0 HA PHE A 15 5.290 -1.467 -5.448 1.00 10.00 H new ATOM 0 HB2 PHE A 15 5.948 -3.780 -4.999 1.00 10.00 H new ATOM 0 HB3 PHE A 15 7.319 -3.654 -6.084 1.00 10.00 H new ATOM 0 HD1 PHE A 15 5.983 -2.603 -2.777 1.00 10.00 H new ATOM 0 HD2 PHE A 15 9.427 -2.698 -5.357 1.00 10.00 H new ATOM 0 HE1 PHE A 15 7.443 -2.050 -0.845 1.00 10.00 H new ATOM 0 HE2 PHE A 15 10.881 -2.086 -3.438 1.00 10.00 H new ATOM 0 HZ PHE A 15 9.894 -1.776 -1.176 1.00 10.00 H new ATOM 248 N GLN A 16 7.608 -0.936 -7.659 1.00 10.00 N ATOM 249 CA GLN A 16 8.527 0.033 -8.252 1.00 10.00 C ATOM 250 C GLN A 16 7.840 1.353 -8.671 1.00 10.00 C ATOM 251 O GLN A 16 8.528 2.313 -9.017 1.00 10.00 O ATOM 252 CB GLN A 16 9.197 -0.676 -9.440 1.00 10.00 C ATOM 253 CG GLN A 16 10.145 -1.794 -8.968 1.00 10.00 C ATOM 254 CD GLN A 16 10.639 -2.649 -10.131 1.00 10.00 C ATOM 255 OE1 GLN A 16 11.536 -2.272 -10.877 1.00 10.00 O ATOM 256 NE2 GLN A 16 10.081 -3.826 -10.332 1.00 10.00 N ATOM 0 H GLN A 16 7.427 -1.728 -8.276 1.00 10.00 H new ATOM 0 HA GLN A 16 9.265 0.346 -7.513 1.00 10.00 H new ATOM 0 HB2 GLN A 16 8.432 -1.097 -10.092 1.00 10.00 H new ATOM 0 HB3 GLN A 16 9.755 0.050 -10.031 1.00 10.00 H new ATOM 0 HG2 GLN A 16 10.999 -1.353 -8.453 1.00 10.00 H new ATOM 0 HG3 GLN A 16 9.629 -2.427 -8.246 1.00 10.00 H new ATOM 0 HE21 GLN A 16 9.334 -4.148 -9.717 1.00 10.00 H new ATOM 0 HE22 GLN A 16 10.396 -4.415 -11.103 1.00 10.00 H new ATOM 265 N GLN A 17 6.500 1.430 -8.625 1.00 10.00 N ATOM 266 CA GLN A 17 5.704 2.553 -9.145 1.00 10.00 C ATOM 267 C GLN A 17 4.686 3.104 -8.135 1.00 10.00 C ATOM 268 O GLN A 17 4.647 4.314 -7.928 1.00 10.00 O ATOM 269 CB GLN A 17 4.987 2.096 -10.429 1.00 10.00 C ATOM 270 CG GLN A 17 5.974 1.701 -11.538 1.00 10.00 C ATOM 271 CD GLN A 17 5.250 1.242 -12.800 1.00 10.00 C ATOM 272 OE1 GLN A 17 4.830 2.030 -13.639 1.00 10.00 O ATOM 273 NE2 GLN A 17 5.074 -0.050 -12.978 1.00 10.00 N ATOM 0 H GLN A 17 5.926 0.694 -8.214 1.00 10.00 H new ATOM 0 HA GLN A 17 6.391 3.373 -9.352 1.00 10.00 H new ATOM 0 HB2 GLN A 17 4.342 1.247 -10.200 1.00 10.00 H new ATOM 0 HB3 GLN A 17 4.342 2.898 -10.788 1.00 10.00 H new ATOM 0 HG2 GLN A 17 6.615 2.550 -11.775 1.00 10.00 H new ATOM 0 HG3 GLN A 17 6.623 0.902 -11.180 1.00 10.00 H new ATOM 0 HE21 GLN A 17 5.421 -0.712 -12.284 1.00 10.00 H new ATOM 0 HE22 GLN A 17 4.591 -0.389 -13.810 1.00 10.00 H new ATOM 282 N MET A 18 3.892 2.264 -7.459 1.00 10.00 N ATOM 283 CA MET A 18 2.811 2.702 -6.561 1.00 10.00 C ATOM 284 C MET A 18 3.286 3.585 -5.399 1.00 10.00 C ATOM 285 O MET A 18 2.624 4.553 -5.038 1.00 10.00 O ATOM 286 CB MET A 18 2.031 1.471 -6.081 1.00 10.00 C ATOM 287 CG MET A 18 2.816 0.536 -5.140 1.00 10.00 C ATOM 288 SD MET A 18 1.923 -0.966 -4.652 1.00 10.00 S ATOM 289 CE MET A 18 2.957 -1.524 -3.272 1.00 10.00 C ATOM 0 H MET A 18 3.981 1.250 -7.520 1.00 10.00 H new ATOM 0 HA MET A 18 2.147 3.352 -7.131 1.00 10.00 H new ATOM 0 HB2 MET A 18 1.130 1.807 -5.568 1.00 10.00 H new ATOM 0 HB3 MET A 18 1.709 0.900 -6.952 1.00 10.00 H new ATOM 0 HG2 MET A 18 3.746 0.247 -5.629 1.00 10.00 H new ATOM 0 HG3 MET A 18 3.087 1.090 -4.241 1.00 10.00 H new ATOM 0 HE1 MET A 18 2.790 -2.587 -3.099 1.00 10.00 H new ATOM 0 HE2 MET A 18 4.007 -1.356 -3.513 1.00 10.00 H new ATOM 0 HE3 MET A 18 2.697 -0.965 -2.373 1.00 10.00 H new ATOM 299 N ARG A 19 4.478 3.313 -4.861 1.00 10.00 N ATOM 300 CA ARG A 19 5.112 4.099 -3.789 1.00 10.00 C ATOM 301 C ARG A 19 5.497 5.505 -4.233 1.00 10.00 C ATOM 302 O ARG A 19 5.385 6.439 -3.444 1.00 10.00 O ATOM 303 CB ARG A 19 6.367 3.360 -3.310 1.00 10.00 C ATOM 304 CG ARG A 19 6.050 1.919 -2.896 1.00 10.00 C ATOM 305 CD ARG A 19 7.278 1.292 -2.225 1.00 10.00 C ATOM 306 NE ARG A 19 8.310 0.970 -3.225 1.00 10.00 N ATOM 307 CZ ARG A 19 9.610 1.181 -3.166 1.00 10.00 C ATOM 308 NH1 ARG A 19 10.206 1.653 -2.112 1.00 10.00 N ATOM 309 NH2 ARG A 19 10.350 0.911 -4.200 1.00 10.00 N ATOM 0 H ARG A 19 5.046 2.522 -5.163 1.00 10.00 H new ATOM 0 HA ARG A 19 4.383 4.205 -2.985 1.00 10.00 H new ATOM 0 HB2 ARG A 19 7.113 3.355 -4.105 1.00 10.00 H new ATOM 0 HB3 ARG A 19 6.804 3.894 -2.466 1.00 10.00 H new ATOM 0 HG2 ARG A 19 5.203 1.905 -2.211 1.00 10.00 H new ATOM 0 HG3 ARG A 19 5.763 1.334 -3.770 1.00 10.00 H new ATOM 0 HD2 ARG A 19 7.685 1.980 -1.484 1.00 10.00 H new ATOM 0 HD3 ARG A 19 6.985 0.387 -1.693 1.00 10.00 H new ATOM 0 HE ARG A 19 7.974 0.524 -4.078 1.00 10.00 H new ATOM 0 HH11 ARG A 19 9.664 1.879 -1.278 1.00 10.00 H new ATOM 0 HH12 ARG A 19 11.216 1.798 -2.119 1.00 10.00 H new ATOM 0 HH21 ARG A 19 9.924 0.539 -5.049 1.00 10.00 H new ATOM 0 HH22 ARG A 19 11.357 1.071 -4.163 1.00 10.00 H new ATOM 323 N GLN A 20 5.877 5.672 -5.501 1.00 10.00 N ATOM 324 CA GLN A 20 6.169 6.991 -6.090 1.00 10.00 C ATOM 325 C GLN A 20 4.946 7.910 -6.014 1.00 10.00 C ATOM 326 O GLN A 20 5.073 9.099 -5.733 1.00 10.00 O ATOM 327 CB GLN A 20 6.601 6.892 -7.563 1.00 10.00 C ATOM 328 CG GLN A 20 7.834 6.011 -7.813 1.00 10.00 C ATOM 329 CD GLN A 20 8.345 6.117 -9.255 1.00 10.00 C ATOM 330 OE1 GLN A 20 8.430 7.188 -9.844 1.00 10.00 O ATOM 331 NE2 GLN A 20 8.712 5.026 -9.894 1.00 10.00 N ATOM 0 H GLN A 20 5.993 4.898 -6.155 1.00 10.00 H new ATOM 0 HA GLN A 20 6.991 7.404 -5.506 1.00 10.00 H new ATOM 0 HB2 GLN A 20 5.768 6.501 -8.146 1.00 10.00 H new ATOM 0 HB3 GLN A 20 6.807 7.896 -7.935 1.00 10.00 H new ATOM 0 HG2 GLN A 20 8.629 6.301 -7.126 1.00 10.00 H new ATOM 0 HG3 GLN A 20 7.586 4.973 -7.594 1.00 10.00 H new ATOM 0 HE21 GLN A 20 8.653 4.119 -9.431 1.00 10.00 H new ATOM 0 HE22 GLN A 20 9.055 5.087 -10.852 1.00 10.00 H new ATOM 340 N ILE A 21 3.754 7.340 -6.221 1.00 10.00 N ATOM 341 CA ILE A 21 2.469 8.042 -6.144 1.00 10.00 C ATOM 342 C ILE A 21 2.253 8.588 -4.724 1.00 10.00 C ATOM 343 O ILE A 21 1.937 9.762 -4.530 1.00 10.00 O ATOM 344 CB ILE A 21 1.302 7.104 -6.557 1.00 10.00 C ATOM 345 CG1 ILE A 21 1.661 6.265 -7.804 1.00 10.00 C ATOM 346 CG2 ILE A 21 0.039 7.952 -6.786 1.00 10.00 C ATOM 347 CD1 ILE A 21 0.548 5.350 -8.326 1.00 10.00 C ATOM 0 H ILE A 21 3.654 6.352 -6.453 1.00 10.00 H new ATOM 0 HA ILE A 21 2.487 8.880 -6.841 1.00 10.00 H new ATOM 0 HB ILE A 21 1.113 6.392 -5.754 1.00 10.00 H new ATOM 0 HG12 ILE A 21 1.955 6.944 -8.605 1.00 10.00 H new ATOM 0 HG13 ILE A 21 2.531 5.652 -7.570 1.00 10.00 H new ATOM 0 HG21 ILE A 21 -0.787 7.303 -7.077 1.00 10.00 H new ATOM 0 HG22 ILE A 21 -0.218 8.477 -5.866 1.00 10.00 H new ATOM 0 HG23 ILE A 21 0.226 8.677 -7.578 1.00 10.00 H new ATOM 0 HD11 ILE A 21 0.904 4.807 -9.202 1.00 10.00 H new ATOM 0 HD12 ILE A 21 0.266 4.640 -7.549 1.00 10.00 H new ATOM 0 HD13 ILE A 21 -0.319 5.951 -8.600 1.00 10.00 H new ATOM 359 N ILE A 22 2.497 7.740 -3.720 1.00 10.00 N ATOM 360 CA ILE A 22 2.292 8.056 -2.295 1.00 10.00 C ATOM 361 C ILE A 22 3.347 9.046 -1.779 1.00 10.00 C ATOM 362 O ILE A 22 3.044 9.930 -0.982 1.00 10.00 O ATOM 363 CB ILE A 22 2.271 6.759 -1.454 1.00 10.00 C ATOM 364 CG1 ILE A 22 1.271 5.699 -1.977 1.00 10.00 C ATOM 365 CG2 ILE A 22 1.937 7.054 0.016 1.00 10.00 C ATOM 366 CD1 ILE A 22 -0.094 6.232 -2.422 1.00 10.00 C ATOM 0 H ILE A 22 2.849 6.795 -3.874 1.00 10.00 H new ATOM 0 HA ILE A 22 1.323 8.544 -2.191 1.00 10.00 H new ATOM 0 HB ILE A 22 3.277 6.349 -1.543 1.00 10.00 H new ATOM 0 HG12 ILE A 22 1.729 5.179 -2.819 1.00 10.00 H new ATOM 0 HG13 ILE A 22 1.113 4.958 -1.193 1.00 10.00 H new ATOM 0 HG21 ILE A 22 1.930 6.122 0.582 1.00 10.00 H new ATOM 0 HG22 ILE A 22 2.688 7.725 0.432 1.00 10.00 H new ATOM 0 HG23 ILE A 22 0.956 7.524 0.079 1.00 10.00 H new ATOM 0 HD11 ILE A 22 -0.712 5.404 -2.769 1.00 10.00 H new ATOM 0 HD12 ILE A 22 -0.584 6.724 -1.582 1.00 10.00 H new ATOM 0 HD13 ILE A 22 0.042 6.948 -3.233 1.00 10.00 H new ATOM 378 N GLN A 23 4.570 8.963 -2.299 1.00 10.00 N ATOM 379 CA GLN A 23 5.681 9.887 -2.037 1.00 10.00 C ATOM 380 C GLN A 23 5.484 11.308 -2.630 1.00 10.00 C ATOM 381 O GLN A 23 6.350 12.168 -2.458 1.00 10.00 O ATOM 382 CB GLN A 23 6.975 9.203 -2.515 1.00 10.00 C ATOM 383 CG GLN A 23 7.402 8.099 -1.526 1.00 10.00 C ATOM 384 CD GLN A 23 8.577 7.248 -2.011 1.00 10.00 C ATOM 385 OE1 GLN A 23 9.483 7.697 -2.703 1.00 10.00 O ATOM 386 NE2 GLN A 23 8.615 5.983 -1.652 1.00 10.00 N ATOM 0 H GLN A 23 4.829 8.217 -2.944 1.00 10.00 H new ATOM 0 HA GLN A 23 5.734 10.081 -0.966 1.00 10.00 H new ATOM 0 HB2 GLN A 23 6.821 8.773 -3.505 1.00 10.00 H new ATOM 0 HB3 GLN A 23 7.770 9.942 -2.609 1.00 10.00 H new ATOM 0 HG2 GLN A 23 7.669 8.561 -0.576 1.00 10.00 H new ATOM 0 HG3 GLN A 23 6.549 7.447 -1.335 1.00 10.00 H new ATOM 0 HE21 GLN A 23 7.869 5.594 -1.076 1.00 10.00 H new ATOM 0 HE22 GLN A 23 9.391 5.391 -1.950 1.00 10.00 H new ATOM 395 N GLN A 24 4.336 11.583 -3.269 1.00 10.00 N ATOM 396 CA GLN A 24 3.886 12.925 -3.697 1.00 10.00 C ATOM 397 C GLN A 24 2.480 13.251 -3.168 1.00 10.00 C ATOM 398 O GLN A 24 2.197 14.391 -2.797 1.00 10.00 O ATOM 399 CB GLN A 24 3.872 13.035 -5.231 1.00 10.00 C ATOM 400 CG GLN A 24 5.203 12.626 -5.863 1.00 10.00 C ATOM 401 CD GLN A 24 5.253 12.803 -7.383 1.00 10.00 C ATOM 402 OE1 GLN A 24 4.256 12.979 -8.073 1.00 10.00 O ATOM 403 NE2 GLN A 24 6.432 12.772 -7.972 1.00 10.00 N ATOM 0 H GLN A 24 3.668 10.852 -3.513 1.00 10.00 H new ATOM 0 HA GLN A 24 4.596 13.640 -3.280 1.00 10.00 H new ATOM 0 HB2 GLN A 24 3.076 12.405 -5.629 1.00 10.00 H new ATOM 0 HB3 GLN A 24 3.639 14.061 -5.516 1.00 10.00 H new ATOM 0 HG2 GLN A 24 6.003 13.214 -5.413 1.00 10.00 H new ATOM 0 HG3 GLN A 24 5.401 11.581 -5.623 1.00 10.00 H new ATOM 0 HE21 GLN A 24 7.276 12.627 -7.417 1.00 10.00 H new ATOM 0 HE22 GLN A 24 6.501 12.893 -8.982 1.00 10.00 H new ATOM 412 N ASN A 25 1.623 12.230 -3.082 1.00 10.00 N ATOM 413 CA ASN A 25 0.269 12.288 -2.521 1.00 10.00 C ATOM 414 C ASN A 25 0.058 11.219 -1.424 1.00 10.00 C ATOM 415 O ASN A 25 -0.558 10.178 -1.678 1.00 10.00 O ATOM 416 CB ASN A 25 -0.778 12.220 -3.652 1.00 10.00 C ATOM 417 CG ASN A 25 -1.133 13.600 -4.170 1.00 10.00 C ATOM 418 OD1 ASN A 25 -0.761 14.007 -5.262 1.00 10.00 O ATOM 419 ND2 ASN A 25 -1.867 14.364 -3.389 1.00 10.00 N ATOM 0 H ASN A 25 1.865 11.297 -3.417 1.00 10.00 H new ATOM 0 HA ASN A 25 0.135 13.246 -2.019 1.00 10.00 H new ATOM 0 HB2 ASN A 25 -0.391 11.612 -4.470 1.00 10.00 H new ATOM 0 HB3 ASN A 25 -1.678 11.726 -3.286 1.00 10.00 H new ATOM 0 HD21 ASN A 25 -2.129 15.302 -3.693 1.00 10.00 H new ATOM 0 HD22 ASN A 25 -2.174 14.018 -2.480 1.00 10.00 H new ATOM 426 N PRO A 26 0.529 11.462 -0.183 1.00 10.00 N ATOM 427 CA PRO A 26 0.355 10.531 0.936 1.00 10.00 C ATOM 428 C PRO A 26 -1.118 10.341 1.340 1.00 10.00 C ATOM 429 O PRO A 26 -1.481 9.304 1.895 1.00 10.00 O ATOM 430 CB PRO A 26 1.203 11.101 2.074 1.00 10.00 C ATOM 431 CG PRO A 26 1.243 12.596 1.778 1.00 10.00 C ATOM 432 CD PRO A 26 1.271 12.638 0.256 1.00 10.00 C ATOM 0 HA PRO A 26 0.677 9.527 0.660 1.00 10.00 H new ATOM 0 HB2 PRO A 26 0.757 10.897 3.047 1.00 10.00 H new ATOM 0 HB3 PRO A 26 2.203 10.668 2.085 1.00 10.00 H new ATOM 0 HG2 PRO A 26 0.371 13.112 2.181 1.00 10.00 H new ATOM 0 HG3 PRO A 26 2.123 13.071 2.212 1.00 10.00 H new ATOM 0 HD2 PRO A 26 0.813 13.553 -0.119 1.00 10.00 H new ATOM 0 HD3 PRO A 26 2.295 12.618 -0.118 1.00 10.00 H new ATOM 440 N SER A 27 -1.985 11.295 0.984 1.00 10.00 N ATOM 441 CA SER A 27 -3.449 11.200 1.060 1.00 10.00 C ATOM 442 C SER A 27 -4.053 10.005 0.301 1.00 10.00 C ATOM 443 O SER A 27 -5.174 9.594 0.610 1.00 10.00 O ATOM 444 CB SER A 27 -4.066 12.505 0.539 1.00 10.00 C ATOM 445 OG SER A 27 -3.550 12.842 -0.746 1.00 10.00 O ATOM 0 H SER A 27 -1.673 12.195 0.619 1.00 10.00 H new ATOM 0 HA SER A 27 -3.689 11.035 2.110 1.00 10.00 H new ATOM 0 HB2 SER A 27 -5.150 12.401 0.483 1.00 10.00 H new ATOM 0 HB3 SER A 27 -3.859 13.313 1.240 1.00 10.00 H new ATOM 0 HG SER A 27 -3.961 13.676 -1.055 1.00 10.00 H new ATOM 451 N LEU A 28 -3.319 9.412 -0.651 1.00 10.00 N ATOM 452 CA LEU A 28 -3.749 8.248 -1.434 1.00 10.00 C ATOM 453 C LEU A 28 -3.177 6.910 -0.934 1.00 10.00 C ATOM 454 O LEU A 28 -3.431 5.883 -1.558 1.00 10.00 O ATOM 455 CB LEU A 28 -3.424 8.472 -2.923 1.00 10.00 C ATOM 456 CG LEU A 28 -4.096 9.695 -3.575 1.00 10.00 C ATOM 457 CD1 LEU A 28 -3.825 9.648 -5.078 1.00 10.00 C ATOM 458 CD2 LEU A 28 -5.614 9.743 -3.380 1.00 10.00 C ATOM 0 H LEU A 28 -2.386 9.738 -0.903 1.00 10.00 H new ATOM 0 HA LEU A 28 -4.828 8.163 -1.301 1.00 10.00 H new ATOM 0 HB2 LEU A 28 -2.344 8.574 -3.029 1.00 10.00 H new ATOM 0 HB3 LEU A 28 -3.716 7.581 -3.478 1.00 10.00 H new ATOM 0 HG LEU A 28 -3.676 10.578 -3.093 1.00 10.00 H new ATOM 0 HD11 LEU A 28 -4.293 10.507 -5.559 1.00 10.00 H new ATOM 0 HD12 LEU A 28 -2.750 9.674 -5.255 1.00 10.00 H new ATOM 0 HD13 LEU A 28 -4.239 8.729 -5.494 1.00 10.00 H new ATOM 0 HD21 LEU A 28 -6.015 10.632 -3.867 1.00 10.00 H new ATOM 0 HD22 LEU A 28 -6.066 8.854 -3.819 1.00 10.00 H new ATOM 0 HD23 LEU A 28 -5.843 9.778 -2.315 1.00 10.00 H new ATOM 470 N LEU A 29 -2.449 6.873 0.191 1.00 10.00 N ATOM 471 CA LEU A 29 -2.048 5.613 0.835 1.00 10.00 C ATOM 472 C LEU A 29 -3.252 4.680 1.110 1.00 10.00 C ATOM 473 O LEU A 29 -3.232 3.544 0.625 1.00 10.00 O ATOM 474 CB LEU A 29 -1.205 5.923 2.089 1.00 10.00 C ATOM 475 CG LEU A 29 -0.734 4.690 2.881 1.00 10.00 C ATOM 476 CD1 LEU A 29 0.047 3.702 2.014 1.00 10.00 C ATOM 477 CD2 LEU A 29 0.158 5.132 4.041 1.00 10.00 C ATOM 0 H LEU A 29 -2.123 7.708 0.677 1.00 10.00 H new ATOM 0 HA LEU A 29 -1.421 5.047 0.147 1.00 10.00 H new ATOM 0 HB2 LEU A 29 -0.329 6.497 1.786 1.00 10.00 H new ATOM 0 HB3 LEU A 29 -1.790 6.560 2.753 1.00 10.00 H new ATOM 0 HG LEU A 29 -1.629 4.186 3.247 1.00 10.00 H new ATOM 0 HD11 LEU A 29 0.356 2.851 2.621 1.00 10.00 H new ATOM 0 HD12 LEU A 29 -0.586 3.355 1.198 1.00 10.00 H new ATOM 0 HD13 LEU A 29 0.929 4.195 1.605 1.00 10.00 H new ATOM 0 HD21 LEU A 29 0.489 4.256 4.599 1.00 10.00 H new ATOM 0 HD22 LEU A 29 1.026 5.663 3.651 1.00 10.00 H new ATOM 0 HD23 LEU A 29 -0.404 5.792 4.702 1.00 10.00 H new ATOM 489 N PRO A 30 -4.337 5.141 1.772 1.00 10.00 N ATOM 490 CA PRO A 30 -5.594 4.395 1.878 1.00 10.00 C ATOM 491 C PRO A 30 -6.108 3.877 0.536 1.00 10.00 C ATOM 492 O PRO A 30 -6.460 2.709 0.390 1.00 10.00 O ATOM 493 CB PRO A 30 -6.616 5.375 2.464 1.00 10.00 C ATOM 494 CG PRO A 30 -5.812 6.480 3.127 1.00 10.00 C ATOM 495 CD PRO A 30 -4.403 6.373 2.548 1.00 10.00 C ATOM 0 HA PRO A 30 -5.435 3.513 2.498 1.00 10.00 H new ATOM 0 HB2 PRO A 30 -7.261 5.778 1.683 1.00 10.00 H new ATOM 0 HB3 PRO A 30 -7.263 4.877 3.186 1.00 10.00 H new ATOM 0 HG2 PRO A 30 -6.247 7.458 2.920 1.00 10.00 H new ATOM 0 HG3 PRO A 30 -5.800 6.359 4.210 1.00 10.00 H new ATOM 0 HD2 PRO A 30 -4.182 7.235 1.918 1.00 10.00 H new ATOM 0 HD3 PRO A 30 -3.661 6.363 3.346 1.00 10.00 H new ATOM 503 N ALA A 31 -6.111 4.762 -0.455 1.00 10.00 N ATOM 504 CA ALA A 31 -6.581 4.509 -1.808 1.00 10.00 C ATOM 505 C ALA A 31 -5.687 3.551 -2.625 1.00 10.00 C ATOM 506 O ALA A 31 -6.110 3.114 -3.696 1.00 10.00 O ATOM 507 CB ALA A 31 -6.751 5.872 -2.482 1.00 10.00 C ATOM 0 H ALA A 31 -5.771 5.715 -0.330 1.00 10.00 H new ATOM 0 HA ALA A 31 -7.530 3.976 -1.761 1.00 10.00 H new ATOM 0 HB1 ALA A 31 -7.104 5.731 -3.504 1.00 10.00 H new ATOM 0 HB2 ALA A 31 -7.477 6.465 -1.926 1.00 10.00 H new ATOM 0 HB3 ALA A 31 -5.793 6.392 -2.497 1.00 10.00 H new ATOM 513 N LEU A 32 -4.495 3.177 -2.134 1.00 10.00 N ATOM 514 CA LEU A 32 -3.633 2.163 -2.751 1.00 10.00 C ATOM 515 C LEU A 32 -3.802 0.825 -2.032 1.00 10.00 C ATOM 516 O LEU A 32 -3.948 -0.205 -2.682 1.00 10.00 O ATOM 517 CB LEU A 32 -2.181 2.653 -2.668 1.00 10.00 C ATOM 518 CG LEU A 32 -1.104 1.647 -3.111 1.00 10.00 C ATOM 519 CD1 LEU A 32 -1.332 1.154 -4.541 1.00 10.00 C ATOM 520 CD2 LEU A 32 0.276 2.302 -2.990 1.00 10.00 C ATOM 0 H LEU A 32 -4.099 3.578 -1.284 1.00 10.00 H new ATOM 0 HA LEU A 32 -3.907 2.014 -3.795 1.00 10.00 H new ATOM 0 HB2 LEU A 32 -2.086 3.550 -3.280 1.00 10.00 H new ATOM 0 HB3 LEU A 32 -1.975 2.946 -1.638 1.00 10.00 H new ATOM 0 HG LEU A 32 -1.163 0.776 -2.459 1.00 10.00 H new ATOM 0 HD11 LEU A 32 -0.548 0.446 -4.811 1.00 10.00 H new ATOM 0 HD12 LEU A 32 -2.303 0.663 -4.606 1.00 10.00 H new ATOM 0 HD13 LEU A 32 -1.308 2.001 -5.226 1.00 10.00 H new ATOM 0 HD21 LEU A 32 1.043 1.594 -3.303 1.00 10.00 H new ATOM 0 HD22 LEU A 32 0.316 3.186 -3.627 1.00 10.00 H new ATOM 0 HD23 LEU A 32 0.451 2.593 -1.954 1.00 10.00 H new ATOM 532 N LEU A 33 -3.880 0.845 -0.701 1.00 10.00 N ATOM 533 CA LEU A 33 -4.236 -0.321 0.109 1.00 10.00 C ATOM 534 C LEU A 33 -5.608 -0.876 -0.310 1.00 10.00 C ATOM 535 O LEU A 33 -5.746 -2.074 -0.555 1.00 10.00 O ATOM 536 CB LEU A 33 -4.222 0.096 1.587 1.00 10.00 C ATOM 537 CG LEU A 33 -2.820 0.472 2.106 1.00 10.00 C ATOM 538 CD1 LEU A 33 -2.948 1.445 3.273 1.00 10.00 C ATOM 539 CD2 LEU A 33 -2.052 -0.767 2.563 1.00 10.00 C ATOM 0 H LEU A 33 -3.695 1.682 -0.148 1.00 10.00 H new ATOM 0 HA LEU A 33 -3.512 -1.121 -0.046 1.00 10.00 H new ATOM 0 HB2 LEU A 33 -4.891 0.946 1.723 1.00 10.00 H new ATOM 0 HB3 LEU A 33 -4.617 -0.721 2.191 1.00 10.00 H new ATOM 0 HG LEU A 33 -2.270 0.940 1.290 1.00 10.00 H new ATOM 0 HD11 LEU A 33 -1.955 1.709 3.637 1.00 10.00 H new ATOM 0 HD12 LEU A 33 -3.464 2.346 2.941 1.00 10.00 H new ATOM 0 HD13 LEU A 33 -3.517 0.977 4.076 1.00 10.00 H new ATOM 0 HD21 LEU A 33 -1.067 -0.472 2.924 1.00 10.00 H new ATOM 0 HD22 LEU A 33 -2.600 -1.259 3.366 1.00 10.00 H new ATOM 0 HD23 LEU A 33 -1.940 -1.455 1.725 1.00 10.00 H new ATOM 551 N GLN A 34 -6.601 -0.003 -0.507 1.00 10.00 N ATOM 552 CA GLN A 34 -7.912 -0.380 -1.041 1.00 10.00 C ATOM 553 C GLN A 34 -7.810 -0.967 -2.461 1.00 10.00 C ATOM 554 O GLN A 34 -8.599 -1.843 -2.812 1.00 10.00 O ATOM 555 CB GLN A 34 -8.844 0.847 -0.979 1.00 10.00 C ATOM 556 CG GLN A 34 -10.345 0.531 -1.130 1.00 10.00 C ATOM 557 CD GLN A 34 -10.825 0.248 -2.555 1.00 10.00 C ATOM 558 OE1 GLN A 34 -10.238 0.654 -3.551 1.00 10.00 O ATOM 559 NE2 GLN A 34 -11.929 -0.451 -2.715 1.00 10.00 N ATOM 0 H GLN A 34 -6.516 0.992 -0.299 1.00 10.00 H new ATOM 0 HA GLN A 34 -8.335 -1.176 -0.428 1.00 10.00 H new ATOM 0 HB2 GLN A 34 -8.689 1.355 -0.027 1.00 10.00 H new ATOM 0 HB3 GLN A 34 -8.554 1.545 -1.764 1.00 10.00 H new ATOM 0 HG2 GLN A 34 -10.579 -0.334 -0.509 1.00 10.00 H new ATOM 0 HG3 GLN A 34 -10.916 1.371 -0.735 1.00 10.00 H new ATOM 0 HE21 GLN A 34 -12.435 -0.799 -1.901 1.00 10.00 H new ATOM 0 HE22 GLN A 34 -12.279 -0.644 -3.653 1.00 10.00 H new ATOM 568 N GLN A 35 -6.823 -0.545 -3.266 1.00 10.00 N ATOM 569 CA GLN A 35 -6.655 -1.027 -4.634 1.00 10.00 C ATOM 570 C GLN A 35 -5.955 -2.389 -4.678 1.00 10.00 C ATOM 571 O GLN A 35 -6.363 -3.270 -5.431 1.00 10.00 O ATOM 572 CB GLN A 35 -5.905 0.042 -5.438 1.00 10.00 C ATOM 573 CG GLN A 35 -6.187 -0.031 -6.941 1.00 10.00 C ATOM 574 CD GLN A 35 -5.550 -1.213 -7.672 1.00 10.00 C ATOM 575 OE1 GLN A 35 -6.196 -1.922 -8.431 1.00 10.00 O ATOM 576 NE2 GLN A 35 -4.273 -1.468 -7.488 1.00 10.00 N ATOM 0 H GLN A 35 -6.122 0.140 -2.982 1.00 10.00 H new ATOM 0 HA GLN A 35 -7.633 -1.190 -5.086 1.00 10.00 H new ATOM 0 HB2 GLN A 35 -6.185 1.029 -5.069 1.00 10.00 H new ATOM 0 HB3 GLN A 35 -4.834 -0.069 -5.269 1.00 10.00 H new ATOM 0 HG2 GLN A 35 -7.266 -0.073 -7.089 1.00 10.00 H new ATOM 0 HG3 GLN A 35 -5.837 0.892 -7.404 1.00 10.00 H new ATOM 0 HE21 GLN A 35 -3.722 -0.885 -6.858 1.00 10.00 H new ATOM 0 HE22 GLN A 35 -3.833 -2.249 -7.975 1.00 10.00 H new ATOM 585 N ILE A 36 -4.986 -2.630 -3.794 1.00 10.00 N ATOM 586 CA ILE A 36 -4.485 -3.982 -3.524 1.00 10.00 C ATOM 587 C ILE A 36 -5.659 -4.866 -3.066 1.00 10.00 C ATOM 588 O ILE A 36 -5.855 -5.950 -3.606 1.00 10.00 O ATOM 589 CB ILE A 36 -3.323 -3.944 -2.515 1.00 10.00 C ATOM 590 CG1 ILE A 36 -2.151 -3.089 -3.056 1.00 10.00 C ATOM 591 CG2 ILE A 36 -2.829 -5.382 -2.243 1.00 10.00 C ATOM 592 CD1 ILE A 36 -1.160 -2.693 -1.960 1.00 10.00 C ATOM 0 H ILE A 36 -4.528 -1.901 -3.248 1.00 10.00 H new ATOM 0 HA ILE A 36 -4.072 -4.421 -4.432 1.00 10.00 H new ATOM 0 HB ILE A 36 -3.682 -3.494 -1.590 1.00 10.00 H new ATOM 0 HG12 ILE A 36 -1.626 -3.647 -3.832 1.00 10.00 H new ATOM 0 HG13 ILE A 36 -2.548 -2.189 -3.525 1.00 10.00 H new ATOM 0 HG21 ILE A 36 -2.006 -5.355 -1.529 1.00 10.00 H new ATOM 0 HG22 ILE A 36 -3.646 -5.976 -1.833 1.00 10.00 H new ATOM 0 HG23 ILE A 36 -2.486 -5.831 -3.175 1.00 10.00 H new ATOM 0 HD11 ILE A 36 -0.358 -2.095 -2.393 1.00 10.00 H new ATOM 0 HD12 ILE A 36 -1.676 -2.110 -1.197 1.00 10.00 H new ATOM 0 HD13 ILE A 36 -0.739 -3.591 -1.508 1.00 10.00 H new ATOM 604 N GLY A 37 -6.546 -4.361 -2.201 1.00 10.00 N ATOM 605 CA GLY A 37 -7.820 -4.997 -1.841 1.00 10.00 C ATOM 606 C GLY A 37 -8.861 -5.147 -2.969 1.00 10.00 C ATOM 607 O GLY A 37 -9.919 -5.729 -2.716 1.00 10.00 O ATOM 0 H GLY A 37 -6.394 -3.475 -1.719 1.00 10.00 H new ATOM 0 HA2 GLY A 37 -7.605 -5.988 -1.442 1.00 10.00 H new ATOM 0 HA3 GLY A 37 -8.273 -4.420 -1.034 1.00 10.00 H new ATOM 611 N ARG A 38 -8.581 -4.685 -4.202 1.00 10.00 N ATOM 612 CA ARG A 38 -9.426 -4.877 -5.403 1.00 10.00 C ATOM 613 C ARG A 38 -8.791 -5.782 -6.477 1.00 10.00 C ATOM 614 O ARG A 38 -9.468 -6.127 -7.445 1.00 10.00 O ATOM 615 CB ARG A 38 -9.979 -3.522 -5.923 1.00 10.00 C ATOM 616 CG ARG A 38 -9.253 -2.881 -7.115 1.00 10.00 C ATOM 617 CD ARG A 38 -9.972 -1.637 -7.661 1.00 10.00 C ATOM 618 NE ARG A 38 -9.970 -0.494 -6.719 1.00 10.00 N ATOM 619 CZ ARG A 38 -9.982 0.788 -7.045 1.00 10.00 C ATOM 620 NH1 ARG A 38 -9.999 1.197 -8.283 1.00 10.00 N ATOM 621 NH2 ARG A 38 -9.971 1.699 -6.120 1.00 10.00 N ATOM 0 H ARG A 38 -7.735 -4.151 -4.399 1.00 10.00 H new ATOM 0 HA ARG A 38 -10.298 -5.454 -5.096 1.00 10.00 H new ATOM 0 HB2 ARG A 38 -11.023 -3.667 -6.201 1.00 10.00 H new ATOM 0 HB3 ARG A 38 -9.965 -2.811 -5.097 1.00 10.00 H new ATOM 0 HG2 ARG A 38 -8.243 -2.606 -6.812 1.00 10.00 H new ATOM 0 HG3 ARG A 38 -9.157 -3.617 -7.913 1.00 10.00 H new ATOM 0 HD2 ARG A 38 -9.496 -1.331 -8.592 1.00 10.00 H new ATOM 0 HD3 ARG A 38 -11.003 -1.898 -7.901 1.00 10.00 H new ATOM 0 HE ARG A 38 -9.958 -0.717 -5.724 1.00 10.00 H new ATOM 0 HH11 ARG A 38 -10.004 0.518 -9.044 1.00 10.00 H new ATOM 0 HH12 ARG A 38 -10.008 2.196 -8.490 1.00 10.00 H new ATOM 0 HH21 ARG A 38 -9.953 1.427 -5.137 1.00 10.00 H new ATOM 0 HH22 ARG A 38 -9.980 2.686 -6.376 1.00 10.00 H new ATOM 635 N GLU A 39 -7.539 -6.223 -6.294 1.00 10.00 N ATOM 636 CA GLU A 39 -6.839 -7.144 -7.218 1.00 10.00 C ATOM 637 C GLU A 39 -6.092 -8.311 -6.538 1.00 10.00 C ATOM 638 O GLU A 39 -5.935 -9.377 -7.136 1.00 10.00 O ATOM 639 CB GLU A 39 -5.903 -6.356 -8.152 1.00 10.00 C ATOM 640 CG GLU A 39 -4.596 -5.892 -7.496 1.00 10.00 C ATOM 641 CD GLU A 39 -3.686 -5.162 -8.502 1.00 10.00 C ATOM 642 OE1 GLU A 39 -3.264 -5.779 -9.512 1.00 10.00 O ATOM 643 OE2 GLU A 39 -3.356 -3.974 -8.278 1.00 10.00 O ATOM 0 H GLU A 39 -6.971 -5.950 -5.492 1.00 10.00 H new ATOM 0 HA GLU A 39 -7.626 -7.624 -7.800 1.00 10.00 H new ATOM 0 HB2 GLU A 39 -5.662 -6.978 -9.014 1.00 10.00 H new ATOM 0 HB3 GLU A 39 -6.436 -5.483 -8.528 1.00 10.00 H new ATOM 0 HG2 GLU A 39 -4.822 -5.229 -6.661 1.00 10.00 H new ATOM 0 HG3 GLU A 39 -4.069 -6.753 -7.085 1.00 10.00 H new ATOM 650 N ASN A 40 -5.671 -8.136 -5.282 1.00 10.00 N ATOM 651 CA ASN A 40 -5.053 -9.152 -4.428 1.00 10.00 C ATOM 652 C ASN A 40 -5.453 -8.976 -2.940 1.00 10.00 C ATOM 653 O ASN A 40 -4.625 -8.564 -2.121 1.00 10.00 O ATOM 654 CB ASN A 40 -3.520 -9.148 -4.623 1.00 10.00 C ATOM 655 CG ASN A 40 -2.907 -10.478 -4.212 1.00 10.00 C ATOM 656 OD1 ASN A 40 -3.400 -11.179 -3.339 1.00 10.00 O ATOM 657 ND2 ASN A 40 -1.825 -10.882 -4.836 1.00 10.00 N ATOM 0 H ASN A 40 -5.757 -7.236 -4.810 1.00 10.00 H new ATOM 0 HA ASN A 40 -5.429 -10.129 -4.730 1.00 10.00 H new ATOM 0 HB2 ASN A 40 -3.285 -8.944 -5.668 1.00 10.00 H new ATOM 0 HB3 ASN A 40 -3.078 -8.344 -4.034 1.00 10.00 H new ATOM 0 HD21 ASN A 40 -1.400 -11.776 -4.592 1.00 10.00 H new ATOM 0 HD22 ASN A 40 -1.410 -10.302 -5.565 1.00 10.00 H new ATOM 664 N PRO A 41 -6.709 -9.281 -2.551 1.00 10.00 N ATOM 665 CA PRO A 41 -7.145 -9.286 -1.150 1.00 10.00 C ATOM 666 C PRO A 41 -6.215 -10.040 -0.181 1.00 10.00 C ATOM 667 O PRO A 41 -6.098 -9.660 0.982 1.00 10.00 O ATOM 668 CB PRO A 41 -8.544 -9.906 -1.165 1.00 10.00 C ATOM 669 CG PRO A 41 -9.066 -9.511 -2.539 1.00 10.00 C ATOM 670 CD PRO A 41 -7.822 -9.661 -3.407 1.00 10.00 C ATOM 0 HA PRO A 41 -7.130 -8.266 -0.766 1.00 10.00 H new ATOM 0 HB2 PRO A 41 -8.509 -10.988 -1.040 1.00 10.00 H new ATOM 0 HB3 PRO A 41 -9.171 -9.513 -0.365 1.00 10.00 H new ATOM 0 HG2 PRO A 41 -9.875 -10.162 -2.870 1.00 10.00 H new ATOM 0 HG3 PRO A 41 -9.451 -8.491 -2.551 1.00 10.00 H new ATOM 0 HD2 PRO A 41 -7.712 -10.685 -3.764 1.00 10.00 H new ATOM 0 HD3 PRO A 41 -7.877 -9.021 -4.288 1.00 10.00 H new ATOM 678 N GLN A 42 -5.521 -11.081 -0.652 1.00 10.00 N ATOM 679 CA GLN A 42 -4.570 -11.864 0.146 1.00 10.00 C ATOM 680 C GLN A 42 -3.297 -11.068 0.452 1.00 10.00 C ATOM 681 O GLN A 42 -2.892 -10.978 1.610 1.00 10.00 O ATOM 682 CB GLN A 42 -4.202 -13.165 -0.582 1.00 10.00 C ATOM 683 CG GLN A 42 -5.442 -13.926 -1.071 1.00 10.00 C ATOM 684 CD GLN A 42 -5.086 -15.301 -1.632 1.00 10.00 C ATOM 685 OE1 GLN A 42 -5.209 -16.326 -0.971 1.00 10.00 O ATOM 686 NE2 GLN A 42 -4.628 -15.384 -2.865 1.00 10.00 N ATOM 0 H GLN A 42 -5.605 -11.409 -1.614 1.00 10.00 H new ATOM 0 HA GLN A 42 -5.058 -12.102 1.091 1.00 10.00 H new ATOM 0 HB2 GLN A 42 -3.560 -12.935 -1.432 1.00 10.00 H new ATOM 0 HB3 GLN A 42 -3.626 -13.804 0.088 1.00 10.00 H new ATOM 0 HG2 GLN A 42 -6.145 -14.042 -0.246 1.00 10.00 H new ATOM 0 HG3 GLN A 42 -5.947 -13.341 -1.840 1.00 10.00 H new ATOM 0 HE21 GLN A 42 -4.520 -14.540 -3.427 1.00 10.00 H new ATOM 0 HE22 GLN A 42 -4.381 -16.293 -3.257 1.00 10.00 H new ATOM 695 N LEU A 43 -2.702 -10.423 -0.561 1.00 10.00 N ATOM 696 CA LEU A 43 -1.591 -9.484 -0.375 1.00 10.00 C ATOM 697 C LEU A 43 -1.999 -8.306 0.515 1.00 10.00 C ATOM 698 O LEU A 43 -1.187 -7.803 1.288 1.00 10.00 O ATOM 699 CB LEU A 43 -1.129 -8.955 -1.743 1.00 10.00 C ATOM 700 CG LEU A 43 0.142 -8.089 -1.708 1.00 10.00 C ATOM 701 CD1 LEU A 43 1.316 -8.750 -0.980 1.00 10.00 C ATOM 702 CD2 LEU A 43 0.568 -7.763 -3.139 1.00 10.00 C ATOM 0 H LEU A 43 -2.980 -10.539 -1.535 1.00 10.00 H new ATOM 0 HA LEU A 43 -0.776 -10.016 0.115 1.00 10.00 H new ATOM 0 HB2 LEU A 43 -0.954 -9.804 -2.404 1.00 10.00 H new ATOM 0 HB3 LEU A 43 -1.937 -8.370 -2.182 1.00 10.00 H new ATOM 0 HG LEU A 43 -0.111 -7.188 -1.150 1.00 10.00 H new ATOM 0 HD11 LEU A 43 2.177 -8.081 -0.995 1.00 10.00 H new ATOM 0 HD12 LEU A 43 1.035 -8.955 0.053 1.00 10.00 H new ATOM 0 HD13 LEU A 43 1.574 -9.684 -1.478 1.00 10.00 H new ATOM 0 HD21 LEU A 43 1.469 -7.149 -3.120 1.00 10.00 H new ATOM 0 HD22 LEU A 43 0.771 -8.688 -3.678 1.00 10.00 H new ATOM 0 HD23 LEU A 43 -0.231 -7.218 -3.642 1.00 10.00 H new ATOM 714 N LEU A 44 -3.261 -7.885 0.428 1.00 10.00 N ATOM 715 CA LEU A 44 -3.766 -6.774 1.242 1.00 10.00 C ATOM 716 C LEU A 44 -3.794 -7.154 2.722 1.00 10.00 C ATOM 717 O LEU A 44 -3.168 -6.509 3.558 1.00 10.00 O ATOM 718 CB LEU A 44 -5.163 -6.373 0.751 1.00 10.00 C ATOM 719 CG LEU A 44 -5.694 -5.011 1.236 1.00 10.00 C ATOM 720 CD1 LEU A 44 -6.687 -5.153 2.380 1.00 10.00 C ATOM 721 CD2 LEU A 44 -4.638 -3.976 1.636 1.00 10.00 C ATOM 0 H LEU A 44 -3.954 -8.295 -0.198 1.00 10.00 H new ATOM 0 HA LEU A 44 -3.096 -5.921 1.135 1.00 10.00 H new ATOM 0 HB2 LEU A 44 -5.154 -6.368 -0.339 1.00 10.00 H new ATOM 0 HB3 LEU A 44 -5.868 -7.144 1.060 1.00 10.00 H new ATOM 0 HG LEU A 44 -6.183 -4.624 0.342 1.00 10.00 H new ATOM 0 HD11 LEU A 44 -7.032 -4.166 2.687 1.00 10.00 H new ATOM 0 HD12 LEU A 44 -7.538 -5.749 2.051 1.00 10.00 H new ATOM 0 HD13 LEU A 44 -6.203 -5.646 3.223 1.00 10.00 H new ATOM 0 HD21 LEU A 44 -5.131 -3.059 1.959 1.00 10.00 H new ATOM 0 HD22 LEU A 44 -4.033 -4.370 2.453 1.00 10.00 H new ATOM 0 HD23 LEU A 44 -3.997 -3.761 0.781 1.00 10.00 H new ATOM 733 N GLN A 45 -4.458 -8.264 3.024 1.00 10.00 N ATOM 734 CA GLN A 45 -4.449 -8.880 4.358 1.00 10.00 C ATOM 735 C GLN A 45 -3.033 -9.207 4.880 1.00 10.00 C ATOM 736 O GLN A 45 -2.797 -9.114 6.086 1.00 10.00 O ATOM 737 CB GLN A 45 -5.344 -10.132 4.374 1.00 10.00 C ATOM 738 CG GLN A 45 -6.845 -9.806 4.272 1.00 10.00 C ATOM 739 CD GLN A 45 -7.375 -8.983 5.449 1.00 10.00 C ATOM 740 OE1 GLN A 45 -7.040 -9.197 6.608 1.00 10.00 O ATOM 741 NE2 GLN A 45 -8.215 -7.998 5.205 1.00 10.00 N ATOM 0 H GLN A 45 -5.026 -8.772 2.346 1.00 10.00 H new ATOM 0 HA GLN A 45 -4.853 -8.136 5.045 1.00 10.00 H new ATOM 0 HB2 GLN A 45 -5.063 -10.782 3.546 1.00 10.00 H new ATOM 0 HB3 GLN A 45 -5.162 -10.689 5.293 1.00 10.00 H new ATOM 0 HG2 GLN A 45 -7.028 -9.260 3.346 1.00 10.00 H new ATOM 0 HG3 GLN A 45 -7.407 -10.738 4.209 1.00 10.00 H new ATOM 0 HE21 GLN A 45 -8.507 -7.802 4.248 1.00 10.00 H new ATOM 0 HE22 GLN A 45 -8.573 -7.431 5.974 1.00 10.00 H new ATOM 750 N GLN A 46 -2.069 -9.546 4.018 1.00 10.00 N ATOM 751 CA GLN A 46 -0.659 -9.717 4.404 1.00 10.00 C ATOM 752 C GLN A 46 0.015 -8.384 4.760 1.00 10.00 C ATOM 753 O GLN A 46 0.683 -8.285 5.789 1.00 10.00 O ATOM 754 CB GLN A 46 0.096 -10.380 3.248 1.00 10.00 C ATOM 755 CG GLN A 46 -0.155 -11.894 3.186 1.00 10.00 C ATOM 756 CD GLN A 46 0.429 -12.557 1.937 1.00 10.00 C ATOM 757 OE1 GLN A 46 1.149 -11.968 1.141 1.00 10.00 O ATOM 758 NE2 GLN A 46 0.141 -13.822 1.710 1.00 10.00 N ATOM 0 H GLN A 46 -2.243 -9.711 3.027 1.00 10.00 H new ATOM 0 HA GLN A 46 -0.629 -10.343 5.296 1.00 10.00 H new ATOM 0 HB2 GLN A 46 -0.210 -9.924 2.307 1.00 10.00 H new ATOM 0 HB3 GLN A 46 1.164 -10.194 3.360 1.00 10.00 H new ATOM 0 HG2 GLN A 46 0.275 -12.362 4.071 1.00 10.00 H new ATOM 0 HG3 GLN A 46 -1.229 -12.078 3.217 1.00 10.00 H new ATOM 0 HE21 GLN A 46 -0.457 -14.333 2.359 1.00 10.00 H new ATOM 0 HE22 GLN A 46 0.516 -14.290 0.885 1.00 10.00 H new ATOM 767 N ILE A 47 -0.195 -7.338 3.956 1.00 10.00 N ATOM 768 CA ILE A 47 0.240 -5.970 4.260 1.00 10.00 C ATOM 769 C ILE A 47 -0.369 -5.480 5.581 1.00 10.00 C ATOM 770 O ILE A 47 0.343 -4.891 6.389 1.00 10.00 O ATOM 771 CB ILE A 47 -0.060 -5.045 3.060 1.00 10.00 C ATOM 772 CG1 ILE A 47 0.981 -5.349 1.959 1.00 10.00 C ATOM 773 CG2 ILE A 47 -0.025 -3.560 3.459 1.00 10.00 C ATOM 774 CD1 ILE A 47 0.617 -4.766 0.595 1.00 10.00 C ATOM 0 H ILE A 47 -0.679 -7.418 3.062 1.00 10.00 H new ATOM 0 HA ILE A 47 1.319 -5.953 4.410 1.00 10.00 H new ATOM 0 HB ILE A 47 -1.068 -5.237 2.693 1.00 10.00 H new ATOM 0 HG12 ILE A 47 1.949 -4.954 2.267 1.00 10.00 H new ATOM 0 HG13 ILE A 47 1.093 -6.429 1.865 1.00 10.00 H new ATOM 0 HG21 ILE A 47 -0.241 -2.944 2.586 1.00 10.00 H new ATOM 0 HG22 ILE A 47 -0.773 -3.373 4.230 1.00 10.00 H new ATOM 0 HG23 ILE A 47 0.964 -3.310 3.844 1.00 10.00 H new ATOM 0 HD11 ILE A 47 1.393 -5.019 -0.128 1.00 10.00 H new ATOM 0 HD12 ILE A 47 -0.336 -5.180 0.265 1.00 10.00 H new ATOM 0 HD13 ILE A 47 0.534 -3.682 0.673 1.00 10.00 H new ATOM 786 N SER A 48 -1.638 -5.786 5.863 1.00 10.00 N ATOM 787 CA SER A 48 -2.296 -5.438 7.136 1.00 10.00 C ATOM 788 C SER A 48 -1.663 -6.146 8.343 1.00 10.00 C ATOM 789 O SER A 48 -1.500 -5.540 9.403 1.00 10.00 O ATOM 790 CB SER A 48 -3.793 -5.766 7.093 1.00 10.00 C ATOM 791 OG SER A 48 -4.452 -4.957 6.130 1.00 10.00 O ATOM 0 H SER A 48 -2.246 -6.285 5.214 1.00 10.00 H new ATOM 0 HA SER A 48 -2.157 -4.364 7.260 1.00 10.00 H new ATOM 0 HB2 SER A 48 -3.934 -6.819 6.849 1.00 10.00 H new ATOM 0 HB3 SER A 48 -4.235 -5.604 8.076 1.00 10.00 H new ATOM 0 HG SER A 48 -4.203 -5.253 5.229 1.00 10.00 H new ATOM 797 N GLN A 49 -1.250 -7.408 8.181 1.00 10.00 N ATOM 798 CA GLN A 49 -0.530 -8.196 9.194 1.00 10.00 C ATOM 799 C GLN A 49 0.909 -7.707 9.476 1.00 10.00 C ATOM 800 O GLN A 49 1.487 -8.084 10.497 1.00 10.00 O ATOM 801 CB GLN A 49 -0.534 -9.673 8.759 1.00 10.00 C ATOM 802 CG GLN A 49 -1.880 -10.341 9.078 1.00 10.00 C ATOM 803 CD GLN A 49 -1.989 -11.721 8.437 1.00 10.00 C ATOM 804 OE1 GLN A 49 -1.678 -12.749 9.028 1.00 10.00 O ATOM 805 NE2 GLN A 49 -2.433 -11.792 7.201 1.00 10.00 N ATOM 0 H GLN A 49 -1.411 -7.926 7.317 1.00 10.00 H new ATOM 0 HA GLN A 49 -1.057 -8.067 10.140 1.00 10.00 H new ATOM 0 HB2 GLN A 49 -0.336 -9.741 7.689 1.00 10.00 H new ATOM 0 HB3 GLN A 49 0.270 -10.207 9.267 1.00 10.00 H new ATOM 0 HG2 GLN A 49 -1.995 -10.431 10.158 1.00 10.00 H new ATOM 0 HG3 GLN A 49 -2.694 -9.709 8.722 1.00 10.00 H new ATOM 0 HE21 GLN A 49 -2.694 -10.941 6.703 1.00 10.00 H new ATOM 0 HE22 GLN A 49 -2.517 -12.698 6.740 1.00 10.00 H new ATOM 814 N HIS A 50 1.474 -6.847 8.619 1.00 10.00 N ATOM 815 CA HIS A 50 2.864 -6.368 8.687 1.00 10.00 C ATOM 816 C HIS A 50 2.986 -4.848 8.431 1.00 10.00 C ATOM 817 O HIS A 50 4.027 -4.365 7.979 1.00 10.00 O ATOM 818 CB HIS A 50 3.717 -7.191 7.702 1.00 10.00 C ATOM 819 CG HIS A 50 3.746 -8.674 7.996 1.00 10.00 C ATOM 820 ND1 HIS A 50 4.210 -9.272 9.148 1.00 10.00 N ATOM 821 CD2 HIS A 50 3.313 -9.678 7.172 1.00 10.00 C ATOM 822 CE1 HIS A 50 4.048 -10.601 9.027 1.00 10.00 C ATOM 823 NE2 HIS A 50 3.505 -10.900 7.833 1.00 10.00 N ATOM 0 H HIS A 50 0.960 -6.451 7.832 1.00 10.00 H new ATOM 0 HA HIS A 50 3.236 -6.515 9.701 1.00 10.00 H new ATOM 0 HB2 HIS A 50 3.334 -7.040 6.693 1.00 10.00 H new ATOM 0 HB3 HIS A 50 4.738 -6.809 7.716 1.00 10.00 H new ATOM 0 HD2 HIS A 50 2.896 -9.551 6.184 1.00 10.00 H new ATOM 0 HE1 HIS A 50 4.316 -11.326 9.781 1.00 10.00 H new ATOM 0 HE2 HIS A 50 3.278 -11.829 7.479 1.00 10.00 H new ATOM 831 N GLN A 51 1.921 -4.077 8.683 1.00 10.00 N ATOM 832 CA GLN A 51 1.768 -2.712 8.169 1.00 10.00 C ATOM 833 C GLN A 51 2.859 -1.730 8.632 1.00 10.00 C ATOM 834 O GLN A 51 3.271 -0.860 7.867 1.00 10.00 O ATOM 835 CB GLN A 51 0.357 -2.209 8.518 1.00 10.00 C ATOM 836 CG GLN A 51 -0.079 -1.089 7.564 1.00 10.00 C ATOM 837 CD GLN A 51 -1.516 -0.619 7.800 1.00 10.00 C ATOM 838 OE1 GLN A 51 -2.052 -0.646 8.901 1.00 10.00 O ATOM 839 NE2 GLN A 51 -2.203 -0.163 6.773 1.00 10.00 N ATOM 0 H GLN A 51 1.135 -4.387 9.254 1.00 10.00 H new ATOM 0 HA GLN A 51 1.896 -2.754 7.087 1.00 10.00 H new ATOM 0 HB2 GLN A 51 -0.352 -3.035 8.462 1.00 10.00 H new ATOM 0 HB3 GLN A 51 0.341 -1.844 9.545 1.00 10.00 H new ATOM 0 HG2 GLN A 51 0.597 -0.241 7.677 1.00 10.00 H new ATOM 0 HG3 GLN A 51 0.018 -1.438 6.536 1.00 10.00 H new ATOM 0 HE21 GLN A 51 -1.776 -0.132 5.847 1.00 10.00 H new ATOM 0 HE22 GLN A 51 -3.162 0.159 6.903 1.00 10.00 H new ATOM 848 N GLU A 52 3.385 -1.899 9.850 1.00 10.00 N ATOM 849 CA GLU A 52 4.509 -1.103 10.371 1.00 10.00 C ATOM 850 C GLU A 52 5.823 -1.292 9.583 1.00 10.00 C ATOM 851 O GLU A 52 6.634 -0.367 9.517 1.00 10.00 O ATOM 852 CB GLU A 52 4.706 -1.384 11.871 1.00 10.00 C ATOM 853 CG GLU A 52 5.153 -2.817 12.198 1.00 10.00 C ATOM 854 CD GLU A 52 5.236 -3.030 13.722 1.00 10.00 C ATOM 855 OE1 GLU A 52 6.305 -2.755 14.322 1.00 10.00 O ATOM 856 OE2 GLU A 52 4.235 -3.478 14.333 1.00 10.00 O ATOM 0 H GLU A 52 3.042 -2.597 10.510 1.00 10.00 H new ATOM 0 HA GLU A 52 4.242 -0.055 10.234 1.00 10.00 H new ATOM 0 HB2 GLU A 52 5.447 -0.687 12.264 1.00 10.00 H new ATOM 0 HB3 GLU A 52 3.770 -1.181 12.392 1.00 10.00 H new ATOM 0 HG2 GLU A 52 4.451 -3.530 11.764 1.00 10.00 H new ATOM 0 HG3 GLU A 52 6.125 -3.012 11.746 1.00 10.00 H new ATOM 863 N HIS A 53 6.019 -2.450 8.941 1.00 10.00 N ATOM 864 CA HIS A 53 7.123 -2.688 8.004 1.00 10.00 C ATOM 865 C HIS A 53 6.768 -2.204 6.591 1.00 10.00 C ATOM 866 O HIS A 53 7.598 -1.569 5.938 1.00 10.00 O ATOM 867 CB HIS A 53 7.475 -4.183 7.970 1.00 10.00 C ATOM 868 CG HIS A 53 8.054 -4.697 9.264 1.00 10.00 C ATOM 869 ND1 HIS A 53 7.360 -5.282 10.301 1.00 10.00 N ATOM 870 CD2 HIS A 53 9.377 -4.688 9.621 1.00 10.00 C ATOM 871 CE1 HIS A 53 8.239 -5.610 11.262 1.00 10.00 C ATOM 872 NE2 HIS A 53 9.487 -5.269 10.892 1.00 10.00 N ATOM 0 H HIS A 53 5.408 -3.258 9.059 1.00 10.00 H new ATOM 0 HA HIS A 53 7.986 -2.121 8.352 1.00 10.00 H new ATOM 0 HB2 HIS A 53 6.577 -4.754 7.731 1.00 10.00 H new ATOM 0 HB3 HIS A 53 8.189 -4.361 7.166 1.00 10.00 H new ATOM 0 HD2 HIS A 53 10.192 -4.301 9.027 1.00 10.00 H new ATOM 0 HE1 HIS A 53 7.981 -6.081 12.199 1.00 10.00 H new ATOM 0 HE2 HIS A 53 10.343 -5.406 11.430 1.00 10.00 H new ATOM 880 N PHE A 54 5.529 -2.437 6.135 1.00 10.00 N ATOM 881 CA PHE A 54 5.073 -1.993 4.814 1.00 10.00 C ATOM 882 C PHE A 54 5.217 -0.481 4.650 1.00 10.00 C ATOM 883 O PHE A 54 5.792 -0.038 3.662 1.00 10.00 O ATOM 884 CB PHE A 54 3.618 -2.409 4.559 1.00 10.00 C ATOM 885 CG PHE A 54 3.072 -1.865 3.248 1.00 10.00 C ATOM 886 CD1 PHE A 54 3.475 -2.431 2.024 1.00 10.00 C ATOM 887 CD2 PHE A 54 2.197 -0.760 3.250 1.00 10.00 C ATOM 888 CE1 PHE A 54 3.001 -1.898 0.811 1.00 10.00 C ATOM 889 CE2 PHE A 54 1.723 -0.229 2.036 1.00 10.00 C ATOM 890 CZ PHE A 54 2.123 -0.800 0.816 1.00 10.00 C ATOM 0 H PHE A 54 4.819 -2.937 6.670 1.00 10.00 H new ATOM 0 HA PHE A 54 5.711 -2.481 4.077 1.00 10.00 H new ATOM 0 HB2 PHE A 54 3.552 -3.497 4.552 1.00 10.00 H new ATOM 0 HB3 PHE A 54 2.995 -2.057 5.381 1.00 10.00 H new ATOM 0 HD1 PHE A 54 4.149 -3.275 2.016 1.00 10.00 H new ATOM 0 HD2 PHE A 54 1.889 -0.319 4.187 1.00 10.00 H new ATOM 0 HE1 PHE A 54 3.313 -2.334 -0.127 1.00 10.00 H new ATOM 0 HE2 PHE A 54 1.052 0.617 2.042 1.00 10.00 H new ATOM 0 HZ PHE A 54 1.757 -0.396 -0.116 1.00 10.00 H new ATOM 900 N ILE A 55 4.764 0.311 5.627 1.00 10.00 N ATOM 901 CA ILE A 55 4.833 1.779 5.582 1.00 10.00 C ATOM 902 C ILE A 55 6.281 2.296 5.471 1.00 10.00 C ATOM 903 O ILE A 55 6.505 3.319 4.827 1.00 10.00 O ATOM 904 CB ILE A 55 4.037 2.387 6.747 1.00 10.00 C ATOM 905 CG1 ILE A 55 2.535 2.181 6.434 1.00 10.00 C ATOM 906 CG2 ILE A 55 4.351 3.876 6.995 1.00 10.00 C ATOM 907 CD1 ILE A 55 1.597 2.597 7.564 1.00 10.00 C ATOM 0 H ILE A 55 4.335 -0.050 6.479 1.00 10.00 H new ATOM 0 HA ILE A 55 4.354 2.121 4.665 1.00 10.00 H new ATOM 0 HB ILE A 55 4.324 1.883 7.670 1.00 10.00 H new ATOM 0 HG12 ILE A 55 2.281 2.748 5.539 1.00 10.00 H new ATOM 0 HG13 ILE A 55 2.364 1.129 6.204 1.00 10.00 H new ATOM 0 HG21 ILE A 55 3.754 4.239 7.831 1.00 10.00 H new ATOM 0 HG22 ILE A 55 5.410 3.991 7.228 1.00 10.00 H new ATOM 0 HG23 ILE A 55 4.112 4.452 6.101 1.00 10.00 H new ATOM 0 HD11 ILE A 55 0.564 2.420 7.263 1.00 10.00 H new ATOM 0 HD12 ILE A 55 1.820 2.012 8.456 1.00 10.00 H new ATOM 0 HD13 ILE A 55 1.736 3.656 7.781 1.00 10.00 H new ATOM 919 N GLN A 56 7.280 1.589 6.010 1.00 10.00 N ATOM 920 CA GLN A 56 8.694 1.949 5.817 1.00 10.00 C ATOM 921 C GLN A 56 9.186 1.622 4.394 1.00 10.00 C ATOM 922 O GLN A 56 9.852 2.453 3.775 1.00 10.00 O ATOM 923 CB GLN A 56 9.572 1.241 6.863 1.00 10.00 C ATOM 924 CG GLN A 56 9.295 1.690 8.308 1.00 10.00 C ATOM 925 CD GLN A 56 9.664 3.153 8.555 1.00 10.00 C ATOM 926 OE1 GLN A 56 8.844 4.058 8.460 1.00 10.00 O ATOM 927 NE2 GLN A 56 10.908 3.450 8.870 1.00 10.00 N ATOM 0 H GLN A 56 7.137 0.760 6.586 1.00 10.00 H new ATOM 0 HA GLN A 56 8.777 3.028 5.949 1.00 10.00 H new ATOM 0 HB2 GLN A 56 9.413 0.165 6.789 1.00 10.00 H new ATOM 0 HB3 GLN A 56 10.621 1.425 6.629 1.00 10.00 H new ATOM 0 HG2 GLN A 56 8.239 1.544 8.533 1.00 10.00 H new ATOM 0 HG3 GLN A 56 9.858 1.057 8.994 1.00 10.00 H new ATOM 0 HE21 GLN A 56 11.604 2.709 8.953 1.00 10.00 H new ATOM 0 HE22 GLN A 56 11.175 4.421 9.031 1.00 10.00 H new ATOM 936 N MET A 57 8.809 0.463 3.837 1.00 10.00 N ATOM 937 CA MET A 57 9.119 0.079 2.446 1.00 10.00 C ATOM 938 C MET A 57 8.470 1.051 1.442 1.00 10.00 C ATOM 939 O MET A 57 9.080 1.476 0.464 1.00 10.00 O ATOM 940 CB MET A 57 8.621 -1.353 2.173 1.00 10.00 C ATOM 941 CG MET A 57 9.251 -2.419 3.081 1.00 10.00 C ATOM 942 SD MET A 57 8.369 -4.009 3.100 1.00 10.00 S ATOM 943 CE MET A 57 8.766 -4.617 1.441 1.00 10.00 C ATOM 0 H MET A 57 8.275 -0.244 4.342 1.00 10.00 H new ATOM 0 HA MET A 57 10.200 0.123 2.317 1.00 10.00 H new ATOM 0 HB2 MET A 57 7.538 -1.380 2.297 1.00 10.00 H new ATOM 0 HB3 MET A 57 8.830 -1.607 1.134 1.00 10.00 H new ATOM 0 HG2 MET A 57 10.278 -2.591 2.759 1.00 10.00 H new ATOM 0 HG3 MET A 57 9.297 -2.031 4.099 1.00 10.00 H new ATOM 0 HE1 MET A 57 8.299 -5.590 1.289 1.00 10.00 H new ATOM 0 HE2 MET A 57 8.392 -3.914 0.697 1.00 10.00 H new ATOM 0 HE3 MET A 57 9.847 -4.714 1.338 1.00 10.00 H new ATOM 953 N LEU A 58 7.230 1.439 1.728 1.00 10.00 N ATOM 954 CA LEU A 58 6.402 2.452 1.085 1.00 10.00 C ATOM 955 C LEU A 58 7.003 3.874 1.150 1.00 10.00 C ATOM 956 O LEU A 58 6.887 4.630 0.185 1.00 10.00 O ATOM 957 CB LEU A 58 5.066 2.268 1.811 1.00 10.00 C ATOM 958 CG LEU A 58 3.870 3.172 1.548 1.00 10.00 C ATOM 959 CD1 LEU A 58 3.899 4.395 2.470 1.00 10.00 C ATOM 960 CD2 LEU A 58 3.684 3.531 0.075 1.00 10.00 C ATOM 0 H LEU A 58 6.727 1.002 2.501 1.00 10.00 H new ATOM 0 HA LEU A 58 6.307 2.333 0.006 1.00 10.00 H new ATOM 0 HB2 LEU A 58 4.738 1.248 1.611 1.00 10.00 H new ATOM 0 HB3 LEU A 58 5.278 2.331 2.878 1.00 10.00 H new ATOM 0 HG LEU A 58 2.977 2.598 1.796 1.00 10.00 H new ATOM 0 HD11 LEU A 58 3.035 5.027 2.264 1.00 10.00 H new ATOM 0 HD12 LEU A 58 3.870 4.068 3.509 1.00 10.00 H new ATOM 0 HD13 LEU A 58 4.813 4.962 2.294 1.00 10.00 H new ATOM 0 HD21 LEU A 58 2.813 4.177 -0.035 1.00 10.00 H new ATOM 0 HD22 LEU A 58 4.570 4.052 -0.287 1.00 10.00 H new ATOM 0 HD23 LEU A 58 3.536 2.620 -0.506 1.00 10.00 H new