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 25 ASN : amide:sc=-0.00861 X(o=-0.0074,f=0) USER MOD Set 1.2: A 27 SER OG : rot 180:sc= 0.00117 USER MOD Single : A 16 GLN : amide:sc= -0.0422 X(o=-0.042,f=-0.042) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 MET CE :methyl -157:sc= 0 (180deg=-0.0891) USER MOD Single : A 20 GLN : amide:sc= 1 K(o=1,f=-0.27) USER MOD Single : A 23 GLN : amide:sc=-0.00385 K(o=-0.0039,f=-1.2) USER MOD Single : A 24 GLN : amide:sc= 0.824 K(o=0.82,f=0) USER MOD Single : A 34 GLN : amide:sc= 0.557 K(o=0.56,f=-0.0074) USER MOD Single : A 35 GLN : amide:sc= 0.951 K(o=0.95,f=0) USER MOD Single : A 40 ASN : amide:sc= 0.326 K(o=0.33,f=-5.1!) USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 45 GLN : amide:sc= 0.804 K(o=0.8,f=0) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= 1 K(o=1,f=0) USER MOD Single : A 50 HIS : no HE2:sc= 0.871 K(o=0.87,f=-3.1!) USER MOD Single : A 51 GLN : amide:sc= 0 K(o=0,f=-0.81) USER MOD Single : A 53 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 56 GLN : amide:sc= 0.839 K(o=0.84,f=0) USER MOD Single : A 57 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 228 N PHE A 15 5.582 -2.043 -7.426 1.00 10.00 N ATOM 229 CA PHE A 15 6.312 -1.458 -6.285 1.00 10.00 C ATOM 230 C PHE A 15 7.294 -0.373 -6.752 1.00 10.00 C ATOM 231 O PHE A 15 7.638 0.550 -6.015 1.00 10.00 O ATOM 232 CB PHE A 15 7.030 -2.592 -5.533 1.00 10.00 C ATOM 233 CG PHE A 15 7.774 -2.187 -4.270 1.00 10.00 C ATOM 234 CD1 PHE A 15 9.075 -1.653 -4.355 1.00 10.00 C ATOM 235 CD2 PHE A 15 7.186 -2.383 -3.005 1.00 10.00 C ATOM 236 CE1 PHE A 15 9.776 -1.300 -3.189 1.00 10.00 C ATOM 237 CE2 PHE A 15 7.890 -2.034 -1.836 1.00 10.00 C ATOM 238 CZ PHE A 15 9.182 -1.488 -1.930 1.00 10.00 C ATOM 0 HA PHE A 15 5.611 -0.968 -5.610 1.00 10.00 H new ATOM 0 HB2 PHE A 15 6.293 -3.350 -5.269 1.00 10.00 H new ATOM 0 HB3 PHE A 15 7.740 -3.061 -6.215 1.00 10.00 H new ATOM 0 HD1 PHE A 15 9.536 -1.514 -5.322 1.00 10.00 H new ATOM 0 HD2 PHE A 15 6.193 -2.802 -2.931 1.00 10.00 H new ATOM 0 HE1 PHE A 15 10.770 -0.885 -3.261 1.00 10.00 H new ATOM 0 HE2 PHE A 15 7.437 -2.186 -0.867 1.00 10.00 H new ATOM 0 HZ PHE A 15 9.718 -1.213 -1.034 1.00 10.00 H new ATOM 248 N GLN A 16 7.695 -0.452 -8.020 1.00 10.00 N ATOM 249 CA GLN A 16 8.489 0.555 -8.714 1.00 10.00 C ATOM 250 C GLN A 16 7.691 1.844 -9.034 1.00 10.00 C ATOM 251 O GLN A 16 8.290 2.854 -9.404 1.00 10.00 O ATOM 252 CB GLN A 16 9.020 -0.080 -10.012 1.00 10.00 C ATOM 253 CG GLN A 16 9.727 -1.447 -9.898 1.00 10.00 C ATOM 254 CD GLN A 16 10.518 -1.686 -8.609 1.00 10.00 C ATOM 255 OE1 GLN A 16 11.482 -1.001 -8.294 1.00 10.00 O ATOM 256 NE2 GLN A 16 10.134 -2.669 -7.821 1.00 10.00 N ATOM 0 H GLN A 16 7.466 -1.250 -8.612 1.00 10.00 H new ATOM 0 HA GLN A 16 9.304 0.864 -8.060 1.00 10.00 H new ATOM 0 HB2 GLN A 16 8.182 -0.191 -10.700 1.00 10.00 H new ATOM 0 HB3 GLN A 16 9.717 0.622 -10.470 1.00 10.00 H new ATOM 0 HG2 GLN A 16 8.976 -2.231 -9.991 1.00 10.00 H new ATOM 0 HG3 GLN A 16 10.407 -1.554 -10.743 1.00 10.00 H new ATOM 0 HE21 GLN A 16 9.331 -3.244 -8.077 1.00 10.00 H new ATOM 0 HE22 GLN A 16 10.639 -2.855 -6.955 1.00 10.00 H new ATOM 265 N GLN A 17 6.354 1.827 -8.909 1.00 10.00 N ATOM 266 CA GLN A 17 5.443 2.858 -9.433 1.00 10.00 C ATOM 267 C GLN A 17 4.452 3.396 -8.391 1.00 10.00 C ATOM 268 O GLN A 17 4.370 4.607 -8.210 1.00 10.00 O ATOM 269 CB GLN A 17 4.663 2.278 -10.627 1.00 10.00 C ATOM 270 CG GLN A 17 5.580 1.885 -11.795 1.00 10.00 C ATOM 271 CD GLN A 17 4.791 1.304 -12.965 1.00 10.00 C ATOM 272 OE1 GLN A 17 4.210 2.010 -13.779 1.00 10.00 O ATOM 273 NE2 GLN A 17 4.735 -0.006 -13.090 1.00 10.00 N ATOM 0 H GLN A 17 5.863 1.074 -8.427 1.00 10.00 H new ATOM 0 HA GLN A 17 6.063 3.703 -9.734 1.00 10.00 H new ATOM 0 HB2 GLN A 17 4.102 1.403 -10.299 1.00 10.00 H new ATOM 0 HB3 GLN A 17 3.935 3.012 -10.972 1.00 10.00 H new ATOM 0 HG2 GLN A 17 6.136 2.760 -12.131 1.00 10.00 H new ATOM 0 HG3 GLN A 17 6.312 1.154 -11.452 1.00 10.00 H new ATOM 0 HE21 GLN A 17 5.215 -0.604 -12.417 1.00 10.00 H new ATOM 0 HE22 GLN A 17 4.211 -0.423 -13.860 1.00 10.00 H new ATOM 282 N MET A 18 3.727 2.538 -7.663 1.00 10.00 N ATOM 283 CA MET A 18 2.698 2.939 -6.693 1.00 10.00 C ATOM 284 C MET A 18 3.228 3.854 -5.585 1.00 10.00 C ATOM 285 O MET A 18 2.559 4.795 -5.168 1.00 10.00 O ATOM 286 CB MET A 18 2.027 1.673 -6.143 1.00 10.00 C ATOM 287 CG MET A 18 2.929 0.808 -5.242 1.00 10.00 C ATOM 288 SD MET A 18 2.222 -0.801 -4.792 1.00 10.00 S ATOM 289 CE MET A 18 3.328 -1.261 -3.429 1.00 10.00 C ATOM 0 H MET A 18 3.840 1.527 -7.732 1.00 10.00 H new ATOM 0 HA MET A 18 1.956 3.549 -7.207 1.00 10.00 H new ATOM 0 HB2 MET A 18 1.142 1.964 -5.577 1.00 10.00 H new ATOM 0 HB3 MET A 18 1.684 1.066 -6.981 1.00 10.00 H new ATOM 0 HG2 MET A 18 3.879 0.644 -5.751 1.00 10.00 H new ATOM 0 HG3 MET A 18 3.148 1.362 -4.329 1.00 10.00 H new ATOM 0 HE1 MET A 18 3.320 -2.344 -3.303 1.00 10.00 H new ATOM 0 HE2 MET A 18 4.341 -0.929 -3.655 1.00 10.00 H new ATOM 0 HE3 MET A 18 2.988 -0.786 -2.509 1.00 10.00 H new ATOM 299 N ARG A 19 4.477 3.643 -5.165 1.00 10.00 N ATOM 300 CA ARG A 19 5.176 4.455 -4.162 1.00 10.00 C ATOM 301 C ARG A 19 5.482 5.870 -4.650 1.00 10.00 C ATOM 302 O ARG A 19 5.420 6.805 -3.859 1.00 10.00 O ATOM 303 CB ARG A 19 6.467 3.739 -3.751 1.00 10.00 C ATOM 304 CG ARG A 19 6.225 2.249 -3.444 1.00 10.00 C ATOM 305 CD ARG A 19 7.422 1.565 -2.775 1.00 10.00 C ATOM 306 NE ARG A 19 8.682 1.779 -3.508 1.00 10.00 N ATOM 307 CZ ARG A 19 9.618 2.664 -3.210 1.00 10.00 C ATOM 308 NH1 ARG A 19 9.473 3.523 -2.242 1.00 10.00 N ATOM 309 NH2 ARG A 19 10.718 2.728 -3.900 1.00 10.00 N ATOM 0 H ARG A 19 5.049 2.879 -5.524 1.00 10.00 H new ATOM 0 HA ARG A 19 4.514 4.565 -3.303 1.00 10.00 H new ATOM 0 HB2 ARG A 19 7.203 3.830 -4.550 1.00 10.00 H new ATOM 0 HB3 ARG A 19 6.889 4.227 -2.872 1.00 10.00 H new ATOM 0 HG2 ARG A 19 5.353 2.156 -2.796 1.00 10.00 H new ATOM 0 HG3 ARG A 19 5.990 1.728 -4.372 1.00 10.00 H new ATOM 0 HD2 ARG A 19 7.529 1.943 -1.758 1.00 10.00 H new ATOM 0 HD3 ARG A 19 7.228 0.495 -2.699 1.00 10.00 H new ATOM 0 HE ARG A 19 8.848 1.188 -4.323 1.00 10.00 H new ATOM 0 HH11 ARG A 19 8.617 3.526 -1.687 1.00 10.00 H new ATOM 0 HH12 ARG A 19 10.215 4.192 -2.039 1.00 10.00 H new ATOM 0 HH21 ARG A 19 10.867 2.091 -4.682 1.00 10.00 H new ATOM 0 HH22 ARG A 19 11.432 3.416 -3.659 1.00 10.00 H new ATOM 323 N GLN A 20 5.723 6.047 -5.953 1.00 10.00 N ATOM 324 CA GLN A 20 5.884 7.376 -6.577 1.00 10.00 C ATOM 325 C GLN A 20 4.627 8.235 -6.407 1.00 10.00 C ATOM 326 O GLN A 20 4.713 9.457 -6.296 1.00 10.00 O ATOM 327 CB GLN A 20 6.171 7.283 -8.086 1.00 10.00 C ATOM 328 CG GLN A 20 7.428 6.480 -8.457 1.00 10.00 C ATOM 329 CD GLN A 20 7.746 6.543 -9.955 1.00 10.00 C ATOM 330 OE1 GLN A 20 7.625 7.570 -10.612 1.00 10.00 O ATOM 331 NE2 GLN A 20 8.173 5.459 -10.565 1.00 10.00 N ATOM 0 H GLN A 20 5.813 5.274 -6.612 1.00 10.00 H new ATOM 0 HA GLN A 20 6.732 7.832 -6.067 1.00 10.00 H new ATOM 0 HB2 GLN A 20 5.310 6.830 -8.578 1.00 10.00 H new ATOM 0 HB3 GLN A 20 6.271 8.292 -8.485 1.00 10.00 H new ATOM 0 HG2 GLN A 20 8.279 6.862 -7.892 1.00 10.00 H new ATOM 0 HG3 GLN A 20 7.291 5.440 -8.162 1.00 10.00 H new ATOM 0 HE21 GLN A 20 8.283 4.590 -10.043 1.00 10.00 H new ATOM 0 HE22 GLN A 20 8.394 5.487 -11.560 1.00 10.00 H new ATOM 340 N ILE A 21 3.457 7.594 -6.380 1.00 10.00 N ATOM 341 CA ILE A 21 2.160 8.240 -6.188 1.00 10.00 C ATOM 342 C ILE A 21 2.053 8.754 -4.743 1.00 10.00 C ATOM 343 O ILE A 21 1.705 9.909 -4.498 1.00 10.00 O ATOM 344 CB ILE A 21 1.006 7.257 -6.527 1.00 10.00 C ATOM 345 CG1 ILE A 21 1.310 6.462 -7.819 1.00 10.00 C ATOM 346 CG2 ILE A 21 -0.307 8.046 -6.644 1.00 10.00 C ATOM 347 CD1 ILE A 21 0.230 5.473 -8.269 1.00 10.00 C ATOM 0 H ILE A 21 3.385 6.583 -6.494 1.00 10.00 H new ATOM 0 HA ILE A 21 2.074 9.090 -6.865 1.00 10.00 H new ATOM 0 HB ILE A 21 0.908 6.525 -5.725 1.00 10.00 H new ATOM 0 HG12 ILE A 21 1.483 7.173 -8.627 1.00 10.00 H new ATOM 0 HG13 ILE A 21 2.240 5.912 -7.673 1.00 10.00 H new ATOM 0 HG21 ILE A 21 -1.122 7.363 -6.882 1.00 10.00 H new ATOM 0 HG22 ILE A 21 -0.517 8.546 -5.698 1.00 10.00 H new ATOM 0 HG23 ILE A 21 -0.215 8.790 -7.435 1.00 10.00 H new ATOM 0 HD11 ILE A 21 0.552 4.974 -9.183 1.00 10.00 H new ATOM 0 HD12 ILE A 21 0.069 4.730 -7.488 1.00 10.00 H new ATOM 0 HD13 ILE A 21 -0.700 6.010 -8.456 1.00 10.00 H new ATOM 359 N ILE A 22 2.435 7.907 -3.781 1.00 10.00 N ATOM 360 CA ILE A 22 2.347 8.186 -2.334 1.00 10.00 C ATOM 361 C ILE A 22 3.393 9.222 -1.889 1.00 10.00 C ATOM 362 O ILE A 22 3.115 10.063 -1.036 1.00 10.00 O ATOM 363 CB ILE A 22 2.448 6.873 -1.517 1.00 10.00 C ATOM 364 CG1 ILE A 22 1.450 5.783 -1.980 1.00 10.00 C ATOM 365 CG2 ILE A 22 2.224 7.113 -0.014 1.00 10.00 C ATOM 366 CD1 ILE A 22 0.033 6.272 -2.307 1.00 10.00 C ATOM 0 H ILE A 22 2.823 6.986 -3.986 1.00 10.00 H new ATOM 0 HA ILE A 22 1.370 8.626 -2.135 1.00 10.00 H new ATOM 0 HB ILE A 22 3.463 6.518 -1.696 1.00 10.00 H new ATOM 0 HG12 ILE A 22 1.859 5.295 -2.865 1.00 10.00 H new ATOM 0 HG13 ILE A 22 1.382 5.025 -1.200 1.00 10.00 H new ATOM 0 HG21 ILE A 22 2.303 6.167 0.521 1.00 10.00 H new ATOM 0 HG22 ILE A 22 2.978 7.806 0.360 1.00 10.00 H new ATOM 0 HG23 ILE A 22 1.232 7.537 0.143 1.00 10.00 H new ATOM 0 HD11 ILE A 22 -0.580 5.427 -2.620 1.00 10.00 H new ATOM 0 HD12 ILE A 22 -0.407 6.731 -1.422 1.00 10.00 H new ATOM 0 HD13 ILE A 22 0.078 7.006 -3.112 1.00 10.00 H new ATOM 378 N GLN A 23 4.563 9.236 -2.531 1.00 10.00 N ATOM 379 CA GLN A 23 5.617 10.251 -2.376 1.00 10.00 C ATOM 380 C GLN A 23 5.211 11.680 -2.821 1.00 10.00 C ATOM 381 O GLN A 23 5.979 12.625 -2.626 1.00 10.00 O ATOM 382 CB GLN A 23 6.869 9.763 -3.134 1.00 10.00 C ATOM 383 CG GLN A 23 7.657 8.655 -2.402 1.00 10.00 C ATOM 384 CD GLN A 23 8.434 9.124 -1.166 1.00 10.00 C ATOM 385 OE1 GLN A 23 8.283 10.228 -0.654 1.00 10.00 O ATOM 386 NE2 GLN A 23 9.310 8.305 -0.628 1.00 10.00 N ATOM 0 H GLN A 23 4.816 8.511 -3.202 1.00 10.00 H new ATOM 0 HA GLN A 23 5.818 10.353 -1.310 1.00 10.00 H new ATOM 0 HB2 GLN A 23 6.566 9.392 -4.113 1.00 10.00 H new ATOM 0 HB3 GLN A 23 7.531 10.612 -3.305 1.00 10.00 H new ATOM 0 HG2 GLN A 23 6.960 7.873 -2.100 1.00 10.00 H new ATOM 0 HG3 GLN A 23 8.358 8.204 -3.104 1.00 10.00 H new ATOM 0 HE21 GLN A 23 9.458 7.380 -1.031 1.00 10.00 H new ATOM 0 HE22 GLN A 23 9.842 8.595 0.193 1.00 10.00 H new ATOM 395 N GLN A 24 4.007 11.863 -3.383 1.00 10.00 N ATOM 396 CA GLN A 24 3.441 13.161 -3.806 1.00 10.00 C ATOM 397 C GLN A 24 2.067 13.409 -3.170 1.00 10.00 C ATOM 398 O GLN A 24 1.737 14.535 -2.791 1.00 10.00 O ATOM 399 CB GLN A 24 3.291 13.202 -5.338 1.00 10.00 C ATOM 400 CG GLN A 24 4.596 12.888 -6.067 1.00 10.00 C ATOM 401 CD GLN A 24 4.408 12.835 -7.581 1.00 10.00 C ATOM 402 OE1 GLN A 24 4.266 13.844 -8.261 1.00 10.00 O ATOM 403 NE2 GLN A 24 4.400 11.655 -8.166 1.00 10.00 N ATOM 0 H GLN A 24 3.374 11.084 -3.564 1.00 10.00 H new ATOM 0 HA GLN A 24 4.129 13.939 -3.474 1.00 10.00 H new ATOM 0 HB2 GLN A 24 2.528 12.486 -5.643 1.00 10.00 H new ATOM 0 HB3 GLN A 24 2.940 14.189 -5.638 1.00 10.00 H new ATOM 0 HG2 GLN A 24 5.340 13.645 -5.821 1.00 10.00 H new ATOM 0 HG3 GLN A 24 4.986 11.932 -5.717 1.00 10.00 H new ATOM 0 HE21 GLN A 24 4.517 10.809 -7.609 1.00 10.00 H new ATOM 0 HE22 GLN A 24 4.276 11.587 -9.176 1.00 10.00 H new ATOM 412 N ASN A 25 1.294 12.335 -3.004 1.00 10.00 N ATOM 413 CA ASN A 25 -0.013 12.305 -2.344 1.00 10.00 C ATOM 414 C ASN A 25 -0.083 11.186 -1.283 1.00 10.00 C ATOM 415 O ASN A 25 -0.649 10.118 -1.542 1.00 10.00 O ATOM 416 CB ASN A 25 -1.131 12.216 -3.402 1.00 10.00 C ATOM 417 CG ASN A 25 -1.570 13.590 -3.869 1.00 10.00 C ATOM 418 OD1 ASN A 25 -1.283 14.031 -4.974 1.00 10.00 O ATOM 419 ND2 ASN A 25 -2.282 14.309 -3.028 1.00 10.00 N ATOM 0 H ASN A 25 1.576 11.415 -3.343 1.00 10.00 H new ATOM 0 HA ASN A 25 -0.162 13.235 -1.795 1.00 10.00 H new ATOM 0 HB2 ASN A 25 -0.779 11.636 -4.256 1.00 10.00 H new ATOM 0 HB3 ASN A 25 -1.985 11.683 -2.985 1.00 10.00 H new ATOM 0 HD21 ASN A 25 -2.599 15.241 -3.295 1.00 10.00 H new ATOM 0 HD22 ASN A 25 -2.517 13.934 -2.109 1.00 10.00 H new ATOM 426 N PRO A 26 0.445 11.413 -0.062 1.00 10.00 N ATOM 427 CA PRO A 26 0.340 10.453 1.041 1.00 10.00 C ATOM 428 C PRO A 26 -1.113 10.221 1.495 1.00 10.00 C ATOM 429 O PRO A 26 -1.437 9.156 2.024 1.00 10.00 O ATOM 430 CB PRO A 26 1.219 11.020 2.157 1.00 10.00 C ATOM 431 CG PRO A 26 1.207 12.521 1.895 1.00 10.00 C ATOM 432 CD PRO A 26 1.164 12.604 0.375 1.00 10.00 C ATOM 0 HA PRO A 26 0.676 9.463 0.733 1.00 10.00 H new ATOM 0 HB2 PRO A 26 0.819 10.782 3.143 1.00 10.00 H new ATOM 0 HB3 PRO A 26 2.230 10.614 2.117 1.00 10.00 H new ATOM 0 HG2 PRO A 26 0.342 13.003 2.350 1.00 10.00 H new ATOM 0 HG3 PRO A 26 2.093 13.008 2.301 1.00 10.00 H new ATOM 0 HD2 PRO A 26 0.657 13.511 0.046 1.00 10.00 H new ATOM 0 HD3 PRO A 26 2.170 12.631 -0.045 1.00 10.00 H new ATOM 440 N SER A 27 -2.014 11.167 1.205 1.00 10.00 N ATOM 441 CA SER A 27 -3.473 11.030 1.319 1.00 10.00 C ATOM 442 C SER A 27 -4.076 9.868 0.510 1.00 10.00 C ATOM 443 O SER A 27 -5.195 9.441 0.802 1.00 10.00 O ATOM 444 CB SER A 27 -4.137 12.349 0.901 1.00 10.00 C ATOM 445 OG SER A 27 -3.687 12.773 -0.383 1.00 10.00 O ATOM 0 H SER A 27 -1.735 12.089 0.870 1.00 10.00 H new ATOM 0 HA SER A 27 -3.674 10.794 2.364 1.00 10.00 H new ATOM 0 HB2 SER A 27 -5.220 12.224 0.886 1.00 10.00 H new ATOM 0 HB3 SER A 27 -3.915 13.120 1.639 1.00 10.00 H new ATOM 0 HG SER A 27 -4.128 13.615 -0.623 1.00 10.00 H new ATOM 451 N LEU A 28 -3.339 9.315 -0.464 1.00 10.00 N ATOM 452 CA LEU A 28 -3.753 8.174 -1.289 1.00 10.00 C ATOM 453 C LEU A 28 -3.088 6.845 -0.884 1.00 10.00 C ATOM 454 O LEU A 28 -3.312 5.837 -1.550 1.00 10.00 O ATOM 455 CB LEU A 28 -3.520 8.495 -2.779 1.00 10.00 C ATOM 456 CG LEU A 28 -4.315 9.697 -3.324 1.00 10.00 C ATOM 457 CD1 LEU A 28 -4.046 9.819 -4.823 1.00 10.00 C ATOM 458 CD2 LEU A 28 -5.830 9.569 -3.134 1.00 10.00 C ATOM 0 H LEU A 28 -2.410 9.661 -0.706 1.00 10.00 H new ATOM 0 HA LEU A 28 -4.818 8.023 -1.115 1.00 10.00 H new ATOM 0 HB2 LEU A 28 -2.457 8.684 -2.932 1.00 10.00 H new ATOM 0 HB3 LEU A 28 -3.775 7.614 -3.368 1.00 10.00 H new ATOM 0 HG LEU A 28 -3.984 10.571 -2.763 1.00 10.00 H new ATOM 0 HD11 LEU A 28 -4.602 10.666 -5.225 1.00 10.00 H new ATOM 0 HD12 LEU A 28 -2.980 9.973 -4.990 1.00 10.00 H new ATOM 0 HD13 LEU A 28 -4.364 8.905 -5.325 1.00 10.00 H new ATOM 0 HD21 LEU A 28 -6.324 10.451 -3.541 1.00 10.00 H new ATOM 0 HD22 LEU A 28 -6.188 8.680 -3.654 1.00 10.00 H new ATOM 0 HD23 LEU A 28 -6.058 9.484 -2.071 1.00 10.00 H new ATOM 470 N LEU A 29 -2.323 6.788 0.214 1.00 10.00 N ATOM 471 CA LEU A 29 -1.895 5.515 0.814 1.00 10.00 C ATOM 472 C LEU A 29 -3.089 4.592 1.152 1.00 10.00 C ATOM 473 O LEU A 29 -3.089 3.446 0.691 1.00 10.00 O ATOM 474 CB LEU A 29 -0.976 5.795 2.018 1.00 10.00 C ATOM 475 CG LEU A 29 -0.439 4.542 2.737 1.00 10.00 C ATOM 476 CD1 LEU A 29 0.297 3.593 1.792 1.00 10.00 C ATOM 477 CD2 LEU A 29 0.521 4.962 3.851 1.00 10.00 C ATOM 0 H LEU A 29 -1.985 7.614 0.708 1.00 10.00 H new ATOM 0 HA LEU A 29 -1.316 4.956 0.079 1.00 10.00 H new ATOM 0 HB2 LEU A 29 -0.129 6.390 1.678 1.00 10.00 H new ATOM 0 HB3 LEU A 29 -1.523 6.402 2.739 1.00 10.00 H new ATOM 0 HG LEU A 29 -1.302 4.013 3.141 1.00 10.00 H new ATOM 0 HD11 LEU A 29 0.654 2.728 2.351 1.00 10.00 H new ATOM 0 HD12 LEU A 29 -0.382 3.263 1.006 1.00 10.00 H new ATOM 0 HD13 LEU A 29 1.145 4.111 1.344 1.00 10.00 H new ATOM 0 HD21 LEU A 29 0.900 4.075 4.358 1.00 10.00 H new ATOM 0 HD22 LEU A 29 1.354 5.519 3.422 1.00 10.00 H new ATOM 0 HD23 LEU A 29 -0.006 5.592 4.567 1.00 10.00 H new ATOM 489 N PRO A 30 -4.151 5.069 1.843 1.00 10.00 N ATOM 490 CA PRO A 30 -5.415 4.339 1.983 1.00 10.00 C ATOM 491 C PRO A 30 -5.967 3.826 0.654 1.00 10.00 C ATOM 492 O PRO A 30 -6.337 2.662 0.516 1.00 10.00 O ATOM 493 CB PRO A 30 -6.407 5.337 2.591 1.00 10.00 C ATOM 494 CG PRO A 30 -5.569 6.430 3.233 1.00 10.00 C ATOM 495 CD PRO A 30 -4.178 6.305 2.616 1.00 10.00 C ATOM 0 HA PRO A 30 -5.256 3.455 2.601 1.00 10.00 H new ATOM 0 HB2 PRO A 30 -7.063 5.749 1.825 1.00 10.00 H new ATOM 0 HB3 PRO A 30 -7.045 4.851 3.329 1.00 10.00 H new ATOM 0 HG2 PRO A 30 -5.996 7.414 3.039 1.00 10.00 H new ATOM 0 HG3 PRO A 30 -5.529 6.307 4.315 1.00 10.00 H new ATOM 0 HD2 PRO A 30 -3.964 7.162 1.977 1.00 10.00 H new ATOM 0 HD3 PRO A 30 -3.414 6.288 3.393 1.00 10.00 H new ATOM 503 N ALA A 31 -5.978 4.711 -0.338 1.00 10.00 N ATOM 504 CA ALA A 31 -6.456 4.458 -1.689 1.00 10.00 C ATOM 505 C ALA A 31 -5.555 3.512 -2.515 1.00 10.00 C ATOM 506 O ALA A 31 -5.965 3.089 -3.597 1.00 10.00 O ATOM 507 CB ALA A 31 -6.651 5.821 -2.359 1.00 10.00 C ATOM 0 H ALA A 31 -5.639 5.665 -0.215 1.00 10.00 H new ATOM 0 HA ALA A 31 -7.399 3.914 -1.637 1.00 10.00 H new ATOM 0 HB1 ALA A 31 -7.010 5.677 -3.378 1.00 10.00 H new ATOM 0 HB2 ALA A 31 -7.381 6.402 -1.796 1.00 10.00 H new ATOM 0 HB3 ALA A 31 -5.701 6.355 -2.381 1.00 10.00 H new ATOM 513 N LEU A 32 -4.366 3.130 -2.024 1.00 10.00 N ATOM 514 CA LEU A 32 -3.496 2.130 -2.651 1.00 10.00 C ATOM 515 C LEU A 32 -3.647 0.784 -1.945 1.00 10.00 C ATOM 516 O LEU A 32 -3.794 -0.239 -2.605 1.00 10.00 O ATOM 517 CB LEU A 32 -2.052 2.641 -2.593 1.00 10.00 C ATOM 518 CG LEU A 32 -0.977 1.644 -3.053 1.00 10.00 C ATOM 519 CD1 LEU A 32 -1.233 1.117 -4.467 1.00 10.00 C ATOM 520 CD2 LEU A 32 0.388 2.336 -2.979 1.00 10.00 C ATOM 0 H LEU A 32 -3.977 3.516 -1.164 1.00 10.00 H new ATOM 0 HA LEU A 32 -3.777 1.979 -3.693 1.00 10.00 H new ATOM 0 HB2 LEU A 32 -1.978 3.538 -3.208 1.00 10.00 H new ATOM 0 HB3 LEU A 32 -1.832 2.939 -1.568 1.00 10.00 H new ATOM 0 HG LEU A 32 -1.005 0.777 -2.393 1.00 10.00 H new ATOM 0 HD11 LEU A 32 -0.444 0.417 -4.743 1.00 10.00 H new ATOM 0 HD12 LEU A 32 -2.197 0.608 -4.497 1.00 10.00 H new ATOM 0 HD13 LEU A 32 -1.240 1.950 -5.170 1.00 10.00 H new ATOM 0 HD21 LEU A 32 1.165 1.643 -3.302 1.00 10.00 H new ATOM 0 HD22 LEU A 32 0.388 3.211 -3.629 1.00 10.00 H new ATOM 0 HD23 LEU A 32 0.583 2.647 -1.953 1.00 10.00 H new ATOM 532 N LEU A 33 -3.726 0.784 -0.614 1.00 10.00 N ATOM 533 CA LEU A 33 -4.124 -0.387 0.173 1.00 10.00 C ATOM 534 C LEU A 33 -5.498 -0.908 -0.292 1.00 10.00 C ATOM 535 O LEU A 33 -5.664 -2.103 -0.532 1.00 10.00 O ATOM 536 CB LEU A 33 -4.122 0.012 1.657 1.00 10.00 C ATOM 537 CG LEU A 33 -2.716 0.348 2.198 1.00 10.00 C ATOM 538 CD1 LEU A 33 -2.830 1.330 3.360 1.00 10.00 C ATOM 539 CD2 LEU A 33 -1.984 -0.909 2.667 1.00 10.00 C ATOM 0 H LEU A 33 -3.514 1.604 -0.045 1.00 10.00 H new ATOM 0 HA LEU A 33 -3.420 -1.207 0.028 1.00 10.00 H new ATOM 0 HB2 LEU A 33 -4.772 0.876 1.794 1.00 10.00 H new ATOM 0 HB3 LEU A 33 -4.545 -0.802 2.245 1.00 10.00 H new ATOM 0 HG LEU A 33 -2.143 0.796 1.386 1.00 10.00 H new ATOM 0 HD11 LEU A 33 -1.835 1.564 3.738 1.00 10.00 H new ATOM 0 HD12 LEU A 33 -3.312 2.245 3.017 1.00 10.00 H new ATOM 0 HD13 LEU A 33 -3.425 0.883 4.157 1.00 10.00 H new ATOM 0 HD21 LEU A 33 -0.997 -0.637 3.042 1.00 10.00 H new ATOM 0 HD22 LEU A 33 -2.555 -1.387 3.463 1.00 10.00 H new ATOM 0 HD23 LEU A 33 -1.877 -1.601 1.831 1.00 10.00 H new ATOM 551 N GLN A 34 -6.452 -0.008 -0.548 1.00 10.00 N ATOM 552 CA GLN A 34 -7.740 -0.327 -1.172 1.00 10.00 C ATOM 553 C GLN A 34 -7.605 -0.922 -2.589 1.00 10.00 C ATOM 554 O GLN A 34 -8.431 -1.758 -2.961 1.00 10.00 O ATOM 555 CB GLN A 34 -8.612 0.945 -1.177 1.00 10.00 C ATOM 556 CG GLN A 34 -10.025 0.776 -1.767 1.00 10.00 C ATOM 557 CD GLN A 34 -10.885 -0.240 -1.015 1.00 10.00 C ATOM 558 OE1 GLN A 34 -11.607 0.083 -0.080 1.00 10.00 O ATOM 559 NE2 GLN A 34 -10.847 -1.502 -1.391 1.00 10.00 N ATOM 0 H GLN A 34 -6.349 0.982 -0.323 1.00 10.00 H new ATOM 0 HA GLN A 34 -8.217 -1.109 -0.581 1.00 10.00 H new ATOM 0 HB2 GLN A 34 -8.705 1.305 -0.152 1.00 10.00 H new ATOM 0 HB3 GLN A 34 -8.092 1.719 -1.741 1.00 10.00 H new ATOM 0 HG2 GLN A 34 -10.530 1.742 -1.761 1.00 10.00 H new ATOM 0 HG3 GLN A 34 -9.940 0.467 -2.809 1.00 10.00 H new ATOM 0 HE21 GLN A 34 -10.250 -1.785 -2.168 1.00 10.00 H new ATOM 0 HE22 GLN A 34 -11.415 -2.196 -0.905 1.00 10.00 H new ATOM 568 N GLN A 35 -6.584 -0.545 -3.372 1.00 10.00 N ATOM 569 CA GLN A 35 -6.372 -1.124 -4.711 1.00 10.00 C ATOM 570 C GLN A 35 -5.725 -2.506 -4.639 1.00 10.00 C ATOM 571 O GLN A 35 -6.126 -3.408 -5.374 1.00 10.00 O ATOM 572 CB GLN A 35 -5.540 -0.187 -5.600 1.00 10.00 C ATOM 573 CG GLN A 35 -6.412 0.938 -6.167 1.00 10.00 C ATOM 574 CD GLN A 35 -5.587 1.949 -6.960 1.00 10.00 C ATOM 575 OE1 GLN A 35 -5.288 1.772 -8.135 1.00 10.00 O ATOM 576 NE2 GLN A 35 -5.184 3.044 -6.351 1.00 10.00 N ATOM 0 H GLN A 35 -5.893 0.156 -3.104 1.00 10.00 H new ATOM 0 HA GLN A 35 -7.357 -1.242 -5.163 1.00 10.00 H new ATOM 0 HB2 GLN A 35 -4.720 0.238 -5.021 1.00 10.00 H new ATOM 0 HB3 GLN A 35 -5.093 -0.754 -6.417 1.00 10.00 H new ATOM 0 HG2 GLN A 35 -7.182 0.512 -6.811 1.00 10.00 H new ATOM 0 HG3 GLN A 35 -6.925 1.447 -5.351 1.00 10.00 H new ATOM 0 HE21 GLN A 35 -5.427 3.202 -5.373 1.00 10.00 H new ATOM 0 HE22 GLN A 35 -4.629 3.734 -6.857 1.00 10.00 H new ATOM 585 N ILE A 36 -4.812 -2.726 -3.689 1.00 10.00 N ATOM 586 CA ILE A 36 -4.338 -4.069 -3.339 1.00 10.00 C ATOM 587 C ILE A 36 -5.531 -4.931 -2.885 1.00 10.00 C ATOM 588 O ILE A 36 -5.665 -6.061 -3.333 1.00 10.00 O ATOM 589 CB ILE A 36 -3.202 -4.006 -2.300 1.00 10.00 C ATOM 590 CG1 ILE A 36 -2.016 -3.160 -2.829 1.00 10.00 C ATOM 591 CG2 ILE A 36 -2.718 -5.437 -1.980 1.00 10.00 C ATOM 592 CD1 ILE A 36 -0.987 -2.824 -1.746 1.00 10.00 C ATOM 0 H ILE A 36 -4.381 -1.981 -3.142 1.00 10.00 H new ATOM 0 HA ILE A 36 -3.904 -4.547 -4.218 1.00 10.00 H new ATOM 0 HB ILE A 36 -3.584 -3.534 -1.395 1.00 10.00 H new ATOM 0 HG12 ILE A 36 -1.522 -3.702 -3.635 1.00 10.00 H new ATOM 0 HG13 ILE A 36 -2.400 -2.234 -3.256 1.00 10.00 H new ATOM 0 HG21 ILE A 36 -1.914 -5.393 -1.245 1.00 10.00 H new ATOM 0 HG22 ILE A 36 -3.547 -6.020 -1.578 1.00 10.00 H new ATOM 0 HG23 ILE A 36 -2.351 -5.909 -2.891 1.00 10.00 H new ATOM 0 HD11 ILE A 36 -0.182 -2.231 -2.180 1.00 10.00 H new ATOM 0 HD12 ILE A 36 -1.469 -2.255 -0.950 1.00 10.00 H new ATOM 0 HD13 ILE A 36 -0.577 -3.746 -1.335 1.00 10.00 H new ATOM 604 N GLY A 37 -6.489 -4.382 -2.126 1.00 10.00 N ATOM 605 CA GLY A 37 -7.774 -5.020 -1.802 1.00 10.00 C ATOM 606 C GLY A 37 -8.692 -5.363 -2.987 1.00 10.00 C ATOM 607 O GLY A 37 -9.734 -5.990 -2.774 1.00 10.00 O ATOM 0 H GLY A 37 -6.390 -3.457 -1.709 1.00 10.00 H new ATOM 0 HA2 GLY A 37 -7.569 -5.939 -1.253 1.00 10.00 H new ATOM 0 HA3 GLY A 37 -8.321 -4.361 -1.127 1.00 10.00 H new ATOM 611 N ARG A 38 -8.343 -4.989 -4.228 1.00 10.00 N ATOM 612 CA ARG A 38 -9.020 -5.384 -5.478 1.00 10.00 C ATOM 613 C ARG A 38 -8.151 -6.275 -6.374 1.00 10.00 C ATOM 614 O ARG A 38 -8.660 -7.237 -6.947 1.00 10.00 O ATOM 615 CB ARG A 38 -9.469 -4.124 -6.232 1.00 10.00 C ATOM 616 CG ARG A 38 -10.486 -3.264 -5.468 1.00 10.00 C ATOM 617 CD ARG A 38 -11.882 -3.885 -5.318 1.00 10.00 C ATOM 618 NE ARG A 38 -11.926 -4.875 -4.227 1.00 10.00 N ATOM 619 CZ ARG A 38 -12.949 -5.596 -3.814 1.00 10.00 C ATOM 620 NH1 ARG A 38 -14.145 -5.473 -4.317 1.00 10.00 N ATOM 621 NH2 ARG A 38 -12.757 -6.468 -2.868 1.00 10.00 N ATOM 0 H ARG A 38 -7.546 -4.376 -4.397 1.00 10.00 H new ATOM 0 HA ARG A 38 -9.888 -5.985 -5.208 1.00 10.00 H new ATOM 0 HB2 ARG A 38 -8.592 -3.517 -6.457 1.00 10.00 H new ATOM 0 HB3 ARG A 38 -9.905 -4.421 -7.186 1.00 10.00 H new ATOM 0 HG2 ARG A 38 -10.089 -3.056 -4.474 1.00 10.00 H new ATOM 0 HG3 ARG A 38 -10.584 -2.306 -5.978 1.00 10.00 H new ATOM 0 HD2 ARG A 38 -12.611 -3.098 -5.124 1.00 10.00 H new ATOM 0 HD3 ARG A 38 -12.170 -4.363 -6.254 1.00 10.00 H new ATOM 0 HE ARG A 38 -11.050 -5.021 -3.726 1.00 10.00 H new ATOM 0 HH11 ARG A 38 -14.318 -4.797 -5.061 1.00 10.00 H new ATOM 0 HH12 ARG A 38 -14.908 -6.052 -3.966 1.00 10.00 H new ATOM 0 HH21 ARG A 38 -11.829 -6.583 -2.461 1.00 10.00 H new ATOM 0 HH22 ARG A 38 -13.535 -7.037 -2.533 1.00 10.00 H new ATOM 635 N GLU A 39 -6.850 -6.000 -6.473 1.00 10.00 N ATOM 636 CA GLU A 39 -5.896 -6.741 -7.299 1.00 10.00 C ATOM 637 C GLU A 39 -5.330 -8.002 -6.616 1.00 10.00 C ATOM 638 O GLU A 39 -5.050 -9.000 -7.285 1.00 10.00 O ATOM 639 CB GLU A 39 -4.748 -5.781 -7.637 1.00 10.00 C ATOM 640 CG GLU A 39 -5.180 -4.648 -8.578 1.00 10.00 C ATOM 641 CD GLU A 39 -3.967 -3.846 -9.089 1.00 10.00 C ATOM 642 OE1 GLU A 39 -3.231 -3.244 -8.271 1.00 10.00 O ATOM 643 OE2 GLU A 39 -3.743 -3.805 -10.324 1.00 10.00 O ATOM 0 H GLU A 39 -6.417 -5.230 -5.964 1.00 10.00 H new ATOM 0 HA GLU A 39 -6.419 -7.096 -8.187 1.00 10.00 H new ATOM 0 HB2 GLU A 39 -4.355 -5.352 -6.715 1.00 10.00 H new ATOM 0 HB3 GLU A 39 -3.935 -6.342 -8.099 1.00 10.00 H new ATOM 0 HG2 GLU A 39 -5.725 -5.065 -9.425 1.00 10.00 H new ATOM 0 HG3 GLU A 39 -5.865 -3.980 -8.055 1.00 10.00 H new ATOM 650 N ASN A 40 -5.180 -7.975 -5.288 1.00 10.00 N ATOM 651 CA ASN A 40 -4.715 -9.079 -4.445 1.00 10.00 C ATOM 652 C ASN A 40 -5.254 -8.945 -2.996 1.00 10.00 C ATOM 653 O ASN A 40 -4.499 -8.599 -2.081 1.00 10.00 O ATOM 654 CB ASN A 40 -3.172 -9.160 -4.474 1.00 10.00 C ATOM 655 CG ASN A 40 -2.680 -10.527 -4.028 1.00 10.00 C ATOM 656 OD1 ASN A 40 -3.302 -11.214 -3.229 1.00 10.00 O ATOM 657 ND2 ASN A 40 -1.558 -10.981 -4.538 1.00 10.00 N ATOM 0 H ASN A 40 -5.391 -7.138 -4.744 1.00 10.00 H new ATOM 0 HA ASN A 40 -5.110 -10.012 -4.847 1.00 10.00 H new ATOM 0 HB2 ASN A 40 -2.814 -8.954 -5.483 1.00 10.00 H new ATOM 0 HB3 ASN A 40 -2.754 -8.391 -3.824 1.00 10.00 H new ATOM 0 HD21 ASN A 40 -1.210 -11.901 -4.267 1.00 10.00 H new ATOM 0 HD22 ASN A 40 -1.034 -10.414 -5.205 1.00 10.00 H new ATOM 664 N PRO A 41 -6.551 -9.201 -2.735 1.00 10.00 N ATOM 665 CA PRO A 41 -7.127 -9.082 -1.392 1.00 10.00 C ATOM 666 C PRO A 41 -6.472 -9.999 -0.341 1.00 10.00 C ATOM 667 O PRO A 41 -6.581 -9.736 0.857 1.00 10.00 O ATOM 668 CB PRO A 41 -8.625 -9.346 -1.564 1.00 10.00 C ATOM 669 CG PRO A 41 -8.698 -10.186 -2.834 1.00 10.00 C ATOM 670 CD PRO A 41 -7.575 -9.604 -3.686 1.00 10.00 C ATOM 0 HA PRO A 41 -6.939 -8.088 -0.986 1.00 10.00 H new ATOM 0 HB2 PRO A 41 -9.039 -9.878 -0.707 1.00 10.00 H new ATOM 0 HB3 PRO A 41 -9.187 -8.417 -1.665 1.00 10.00 H new ATOM 0 HG2 PRO A 41 -8.543 -11.245 -2.628 1.00 10.00 H new ATOM 0 HG3 PRO A 41 -9.667 -10.095 -3.324 1.00 10.00 H new ATOM 0 HD2 PRO A 41 -7.191 -10.342 -4.390 1.00 10.00 H new ATOM 0 HD3 PRO A 41 -7.925 -8.755 -4.273 1.00 10.00 H new ATOM 678 N GLN A 42 -5.754 -11.044 -0.762 1.00 10.00 N ATOM 679 CA GLN A 42 -4.954 -11.905 0.117 1.00 10.00 C ATOM 680 C GLN A 42 -3.668 -11.200 0.569 1.00 10.00 C ATOM 681 O GLN A 42 -3.369 -11.168 1.763 1.00 10.00 O ATOM 682 CB GLN A 42 -4.596 -13.209 -0.611 1.00 10.00 C ATOM 683 CG GLN A 42 -5.833 -13.884 -1.224 1.00 10.00 C ATOM 684 CD GLN A 42 -5.557 -15.270 -1.813 1.00 10.00 C ATOM 685 OE1 GLN A 42 -4.428 -15.700 -2.016 1.00 10.00 O ATOM 686 NE2 GLN A 42 -6.587 -16.035 -2.116 1.00 10.00 N ATOM 0 H GLN A 42 -5.711 -11.322 -1.743 1.00 10.00 H new ATOM 0 HA GLN A 42 -5.551 -12.129 1.001 1.00 10.00 H new ATOM 0 HB2 GLN A 42 -3.871 -12.998 -1.397 1.00 10.00 H new ATOM 0 HB3 GLN A 42 -4.118 -13.895 0.088 1.00 10.00 H new ATOM 0 HG2 GLN A 42 -6.603 -13.973 -0.458 1.00 10.00 H new ATOM 0 HG3 GLN A 42 -6.235 -13.241 -2.007 1.00 10.00 H new ATOM 0 HE21 GLN A 42 -7.537 -15.699 -1.956 1.00 10.00 H new ATOM 0 HE22 GLN A 42 -6.434 -16.963 -2.510 1.00 10.00 H new ATOM 695 N LEU A 43 -2.946 -10.561 -0.362 1.00 10.00 N ATOM 696 CA LEU A 43 -1.825 -9.677 -0.037 1.00 10.00 C ATOM 697 C LEU A 43 -2.274 -8.501 0.828 1.00 10.00 C ATOM 698 O LEU A 43 -1.523 -8.058 1.688 1.00 10.00 O ATOM 699 CB LEU A 43 -1.205 -9.126 -1.332 1.00 10.00 C ATOM 700 CG LEU A 43 0.053 -8.268 -1.124 1.00 10.00 C ATOM 701 CD1 LEU A 43 1.158 -8.992 -0.355 1.00 10.00 C ATOM 702 CD2 LEU A 43 0.593 -7.812 -2.478 1.00 10.00 C ATOM 0 H LEU A 43 -3.126 -10.645 -1.363 1.00 10.00 H new ATOM 0 HA LEU A 43 -1.092 -10.262 0.519 1.00 10.00 H new ATOM 0 HB2 LEU A 43 -0.954 -9.963 -1.984 1.00 10.00 H new ATOM 0 HB3 LEU A 43 -1.954 -8.529 -1.853 1.00 10.00 H new ATOM 0 HG LEU A 43 -0.248 -7.413 -0.519 1.00 10.00 H new ATOM 0 HD11 LEU A 43 2.017 -8.330 -0.243 1.00 10.00 H new ATOM 0 HD12 LEU A 43 0.789 -9.277 0.630 1.00 10.00 H new ATOM 0 HD13 LEU A 43 1.457 -9.885 -0.903 1.00 10.00 H new ATOM 0 HD21 LEU A 43 1.485 -7.204 -2.328 1.00 10.00 H new ATOM 0 HD22 LEU A 43 0.846 -8.684 -3.081 1.00 10.00 H new ATOM 0 HD23 LEU A 43 -0.166 -7.222 -2.992 1.00 10.00 H new ATOM 714 N LEU A 44 -3.495 -8.002 0.624 1.00 10.00 N ATOM 715 CA LEU A 44 -3.992 -6.857 1.401 1.00 10.00 C ATOM 716 C LEU A 44 -4.134 -7.223 2.880 1.00 10.00 C ATOM 717 O LEU A 44 -3.547 -6.591 3.757 1.00 10.00 O ATOM 718 CB LEU A 44 -5.331 -6.381 0.821 1.00 10.00 C ATOM 719 CG LEU A 44 -5.830 -5.006 1.313 1.00 10.00 C ATOM 720 CD1 LEU A 44 -6.875 -5.129 2.412 1.00 10.00 C ATOM 721 CD2 LEU A 44 -4.755 -4.015 1.766 1.00 10.00 C ATOM 0 H LEU A 44 -4.154 -8.366 -0.064 1.00 10.00 H new ATOM 0 HA LEU A 44 -3.271 -6.043 1.332 1.00 10.00 H new ATOM 0 HB2 LEU A 44 -5.242 -6.346 -0.265 1.00 10.00 H new ATOM 0 HB3 LEU A 44 -6.091 -7.126 1.055 1.00 10.00 H new ATOM 0 HG LEU A 44 -6.269 -4.586 0.408 1.00 10.00 H new ATOM 0 HD11 LEU A 44 -7.194 -4.134 2.724 1.00 10.00 H new ATOM 0 HD12 LEU A 44 -7.734 -5.684 2.036 1.00 10.00 H new ATOM 0 HD13 LEU A 44 -6.446 -5.656 3.264 1.00 10.00 H new ATOM 0 HD21 LEU A 44 -5.228 -3.087 2.089 1.00 10.00 H new ATOM 0 HD22 LEU A 44 -4.192 -4.443 2.596 1.00 10.00 H new ATOM 0 HD23 LEU A 44 -4.078 -3.808 0.937 1.00 10.00 H new ATOM 733 N GLN A 45 -4.854 -8.313 3.123 1.00 10.00 N ATOM 734 CA GLN A 45 -4.987 -8.956 4.441 1.00 10.00 C ATOM 735 C GLN A 45 -3.640 -9.352 5.090 1.00 10.00 C ATOM 736 O GLN A 45 -3.548 -9.430 6.315 1.00 10.00 O ATOM 737 CB GLN A 45 -5.912 -10.178 4.323 1.00 10.00 C ATOM 738 CG GLN A 45 -7.379 -9.768 4.120 1.00 10.00 C ATOM 739 CD GLN A 45 -8.253 -10.973 3.782 1.00 10.00 C ATOM 740 OE1 GLN A 45 -8.876 -11.594 4.634 1.00 10.00 O ATOM 741 NE2 GLN A 45 -8.324 -11.352 2.523 1.00 10.00 N ATOM 0 H GLN A 45 -5.379 -8.793 2.392 1.00 10.00 H new ATOM 0 HA GLN A 45 -5.422 -8.213 5.109 1.00 10.00 H new ATOM 0 HB2 GLN A 45 -5.589 -10.798 3.487 1.00 10.00 H new ATOM 0 HB3 GLN A 45 -5.826 -10.787 5.223 1.00 10.00 H new ATOM 0 HG2 GLN A 45 -7.753 -9.288 5.025 1.00 10.00 H new ATOM 0 HG3 GLN A 45 -7.445 -9.032 3.318 1.00 10.00 H new ATOM 0 HE21 GLN A 45 -7.808 -10.841 1.807 1.00 10.00 H new ATOM 0 HE22 GLN A 45 -8.895 -12.157 2.264 1.00 10.00 H new ATOM 750 N GLN A 46 -2.583 -9.593 4.307 1.00 10.00 N ATOM 751 CA GLN A 46 -1.218 -9.817 4.800 1.00 10.00 C ATOM 752 C GLN A 46 -0.456 -8.517 5.098 1.00 10.00 C ATOM 753 O GLN A 46 0.218 -8.429 6.124 1.00 10.00 O ATOM 754 CB GLN A 46 -0.452 -10.620 3.742 1.00 10.00 C ATOM 755 CG GLN A 46 -0.841 -12.104 3.764 1.00 10.00 C ATOM 756 CD GLN A 46 -0.169 -12.913 2.651 1.00 10.00 C ATOM 757 OE1 GLN A 46 0.961 -12.669 2.245 1.00 10.00 O ATOM 758 NE2 GLN A 46 -0.834 -13.913 2.111 1.00 10.00 N ATOM 0 H GLN A 46 -2.653 -9.639 3.290 1.00 10.00 H new ATOM 0 HA GLN A 46 -1.293 -10.356 5.744 1.00 10.00 H new ATOM 0 HB2 GLN A 46 -0.654 -10.206 2.754 1.00 10.00 H new ATOM 0 HB3 GLN A 46 0.620 -10.522 3.916 1.00 10.00 H new ATOM 0 HG2 GLN A 46 -0.571 -12.531 4.730 1.00 10.00 H new ATOM 0 HG3 GLN A 46 -1.923 -12.192 3.668 1.00 10.00 H new ATOM 0 HE21 GLN A 46 -1.776 -14.133 2.435 1.00 10.00 H new ATOM 0 HE22 GLN A 46 -0.407 -14.468 1.369 1.00 10.00 H new ATOM 767 N ILE A 47 -0.565 -7.494 4.246 1.00 10.00 N ATOM 768 CA ILE A 47 0.021 -6.165 4.473 1.00 10.00 C ATOM 769 C ILE A 47 -0.587 -5.519 5.719 1.00 10.00 C ATOM 770 O ILE A 47 0.149 -4.950 6.518 1.00 10.00 O ATOM 771 CB ILE A 47 -0.125 -5.278 3.215 1.00 10.00 C ATOM 772 CG1 ILE A 47 0.900 -5.764 2.164 1.00 10.00 C ATOM 773 CG2 ILE A 47 0.095 -3.784 3.529 1.00 10.00 C ATOM 774 CD1 ILE A 47 0.756 -5.082 0.804 1.00 10.00 C ATOM 0 H ILE A 47 -1.071 -7.565 3.363 1.00 10.00 H new ATOM 0 HA ILE A 47 1.090 -6.275 4.657 1.00 10.00 H new ATOM 0 HB ILE A 47 -1.142 -5.369 2.834 1.00 10.00 H new ATOM 0 HG12 ILE A 47 1.907 -5.589 2.543 1.00 10.00 H new ATOM 0 HG13 ILE A 47 0.791 -6.841 2.034 1.00 10.00 H new ATOM 0 HG21 ILE A 47 -0.017 -3.200 2.616 1.00 10.00 H new ATOM 0 HG22 ILE A 47 -0.640 -3.454 4.263 1.00 10.00 H new ATOM 0 HG23 ILE A 47 1.098 -3.640 3.930 1.00 10.00 H new ATOM 0 HD11 ILE A 47 1.508 -5.474 0.119 1.00 10.00 H new ATOM 0 HD12 ILE A 47 -0.238 -5.278 0.402 1.00 10.00 H new ATOM 0 HD13 ILE A 47 0.895 -4.007 0.919 1.00 10.00 H new ATOM 786 N SER A 48 -1.897 -5.652 5.945 1.00 10.00 N ATOM 787 CA SER A 48 -2.559 -5.077 7.130 1.00 10.00 C ATOM 788 C SER A 48 -2.101 -5.729 8.444 1.00 10.00 C ATOM 789 O SER A 48 -2.010 -5.060 9.476 1.00 10.00 O ATOM 790 CB SER A 48 -4.085 -5.141 6.997 1.00 10.00 C ATOM 791 OG SER A 48 -4.548 -6.480 6.987 1.00 10.00 O ATOM 0 H SER A 48 -2.528 -6.155 5.321 1.00 10.00 H new ATOM 0 HA SER A 48 -2.256 -4.031 7.173 1.00 10.00 H new ATOM 0 HB2 SER A 48 -4.547 -4.601 7.824 1.00 10.00 H new ATOM 0 HB3 SER A 48 -4.393 -4.641 6.079 1.00 10.00 H new ATOM 0 HG SER A 48 -5.524 -6.488 6.903 1.00 10.00 H new ATOM 797 N GLN A 49 -1.725 -7.012 8.398 1.00 10.00 N ATOM 798 CA GLN A 49 -1.094 -7.762 9.493 1.00 10.00 C ATOM 799 C GLN A 49 0.374 -7.362 9.776 1.00 10.00 C ATOM 800 O GLN A 49 0.921 -7.765 10.806 1.00 10.00 O ATOM 801 CB GLN A 49 -1.211 -9.268 9.179 1.00 10.00 C ATOM 802 CG GLN A 49 -2.592 -9.815 9.569 1.00 10.00 C ATOM 803 CD GLN A 49 -2.719 -11.301 9.248 1.00 10.00 C ATOM 804 OE1 GLN A 49 -2.434 -12.173 10.061 1.00 10.00 O ATOM 805 NE2 GLN A 49 -3.143 -11.652 8.053 1.00 10.00 N ATOM 0 H GLN A 49 -1.857 -7.581 7.562 1.00 10.00 H new ATOM 0 HA GLN A 49 -1.626 -7.513 10.411 1.00 10.00 H new ATOM 0 HB2 GLN A 49 -1.039 -9.434 8.116 1.00 10.00 H new ATOM 0 HB3 GLN A 49 -0.436 -9.815 9.716 1.00 10.00 H new ATOM 0 HG2 GLN A 49 -2.759 -9.657 10.634 1.00 10.00 H new ATOM 0 HG3 GLN A 49 -3.366 -9.260 9.039 1.00 10.00 H new ATOM 0 HE21 GLN A 49 -3.384 -10.937 7.367 1.00 10.00 H new ATOM 0 HE22 GLN A 49 -3.231 -12.639 7.813 1.00 10.00 H new ATOM 814 N HIS A 50 1.008 -6.564 8.907 1.00 10.00 N ATOM 815 CA HIS A 50 2.433 -6.190 8.978 1.00 10.00 C ATOM 816 C HIS A 50 2.688 -4.713 8.599 1.00 10.00 C ATOM 817 O HIS A 50 3.794 -4.356 8.187 1.00 10.00 O ATOM 818 CB HIS A 50 3.241 -7.140 8.069 1.00 10.00 C ATOM 819 CG HIS A 50 3.099 -8.606 8.405 1.00 10.00 C ATOM 820 ND1 HIS A 50 2.236 -9.491 7.803 1.00 10.00 N ATOM 821 CD2 HIS A 50 3.789 -9.306 9.359 1.00 10.00 C ATOM 822 CE1 HIS A 50 2.398 -10.696 8.373 1.00 10.00 C ATOM 823 NE2 HIS A 50 3.343 -10.636 9.330 1.00 10.00 N ATOM 0 H HIS A 50 0.531 -6.146 8.108 1.00 10.00 H new ATOM 0 HA HIS A 50 2.759 -6.291 10.013 1.00 10.00 H new ATOM 0 HB2 HIS A 50 2.929 -6.986 7.036 1.00 10.00 H new ATOM 0 HB3 HIS A 50 4.295 -6.868 8.127 1.00 10.00 H new ATOM 0 HD1 HIS A 50 1.583 -9.270 7.051 1.00 10.00 H new ATOM 0 HD2 HIS A 50 4.544 -8.904 10.018 1.00 10.00 H new ATOM 0 HE1 HIS A 50 1.849 -11.586 8.102 1.00 10.00 H new ATOM 831 N GLN A 51 1.669 -3.849 8.670 1.00 10.00 N ATOM 832 CA GLN A 51 1.660 -2.541 8.003 1.00 10.00 C ATOM 833 C GLN A 51 2.752 -1.573 8.497 1.00 10.00 C ATOM 834 O GLN A 51 3.232 -0.736 7.732 1.00 10.00 O ATOM 835 CB GLN A 51 0.252 -1.932 8.120 1.00 10.00 C ATOM 836 CG GLN A 51 -0.038 -0.978 6.955 1.00 10.00 C ATOM 837 CD GLN A 51 -1.478 -0.462 6.976 1.00 10.00 C ATOM 838 OE1 GLN A 51 -2.442 -1.215 6.900 1.00 10.00 O ATOM 839 NE2 GLN A 51 -1.688 0.834 7.081 1.00 10.00 N ATOM 0 H GLN A 51 0.818 -4.040 9.198 1.00 10.00 H new ATOM 0 HA GLN A 51 1.907 -2.705 6.954 1.00 10.00 H new ATOM 0 HB2 GLN A 51 -0.492 -2.729 8.135 1.00 10.00 H new ATOM 0 HB3 GLN A 51 0.163 -1.395 9.064 1.00 10.00 H new ATOM 0 HG2 GLN A 51 0.650 -0.133 6.999 1.00 10.00 H new ATOM 0 HG3 GLN A 51 0.148 -1.492 6.012 1.00 10.00 H new ATOM 0 HE21 GLN A 51 -0.897 1.475 7.145 1.00 10.00 H new ATOM 0 HE22 GLN A 51 -2.641 1.196 7.098 1.00 10.00 H new ATOM 848 N GLU A 52 3.210 -1.728 9.741 1.00 10.00 N ATOM 849 CA GLU A 52 4.366 -1.011 10.289 1.00 10.00 C ATOM 850 C GLU A 52 5.640 -1.260 9.461 1.00 10.00 C ATOM 851 O GLU A 52 6.362 -0.313 9.151 1.00 10.00 O ATOM 852 CB GLU A 52 4.620 -1.415 11.755 1.00 10.00 C ATOM 853 CG GLU A 52 3.404 -1.279 12.687 1.00 10.00 C ATOM 854 CD GLU A 52 2.658 -2.618 12.884 1.00 10.00 C ATOM 855 OE1 GLU A 52 2.117 -3.173 11.897 1.00 10.00 O ATOM 856 OE2 GLU A 52 2.610 -3.126 14.032 1.00 10.00 O ATOM 0 H GLU A 52 2.780 -2.367 10.409 1.00 10.00 H new ATOM 0 HA GLU A 52 4.129 0.052 10.243 1.00 10.00 H new ATOM 0 HB2 GLU A 52 4.962 -2.450 11.777 1.00 10.00 H new ATOM 0 HB3 GLU A 52 5.431 -0.803 12.149 1.00 10.00 H new ATOM 0 HG2 GLU A 52 3.733 -0.904 13.656 1.00 10.00 H new ATOM 0 HG3 GLU A 52 2.716 -0.540 12.276 1.00 10.00 H new ATOM 863 N HIS A 53 5.882 -2.514 9.056 1.00 10.00 N ATOM 864 CA HIS A 53 6.998 -2.920 8.192 1.00 10.00 C ATOM 865 C HIS A 53 6.771 -2.529 6.725 1.00 10.00 C ATOM 866 O HIS A 53 7.732 -2.176 6.037 1.00 10.00 O ATOM 867 CB HIS A 53 7.211 -4.440 8.286 1.00 10.00 C ATOM 868 CG HIS A 53 7.569 -4.926 9.667 1.00 10.00 C ATOM 869 ND1 HIS A 53 6.739 -5.597 10.538 1.00 10.00 N ATOM 870 CD2 HIS A 53 8.785 -4.802 10.285 1.00 10.00 C ATOM 871 CE1 HIS A 53 7.435 -5.869 11.655 1.00 10.00 C ATOM 872 NE2 HIS A 53 8.694 -5.402 11.548 1.00 10.00 N ATOM 0 H HIS A 53 5.288 -3.297 9.329 1.00 10.00 H new ATOM 0 HA HIS A 53 7.884 -2.393 8.545 1.00 10.00 H new ATOM 0 HB2 HIS A 53 6.302 -4.945 7.959 1.00 10.00 H new ATOM 0 HB3 HIS A 53 8.002 -4.729 7.594 1.00 10.00 H new ATOM 0 HD2 HIS A 53 9.661 -4.325 9.871 1.00 10.00 H new ATOM 0 HE1 HIS A 53 7.041 -6.388 12.516 1.00 10.00 H new ATOM 0 HE2 HIS A 53 9.434 -5.471 12.247 1.00 10.00 H new ATOM 880 N PHE A 54 5.520 -2.544 6.245 1.00 10.00 N ATOM 881 CA PHE A 54 5.180 -2.092 4.890 1.00 10.00 C ATOM 882 C PHE A 54 5.574 -0.631 4.685 1.00 10.00 C ATOM 883 O PHE A 54 6.259 -0.327 3.711 1.00 10.00 O ATOM 884 CB PHE A 54 3.681 -2.289 4.613 1.00 10.00 C ATOM 885 CG PHE A 54 3.227 -1.834 3.234 1.00 10.00 C ATOM 886 CD1 PHE A 54 3.770 -2.422 2.073 1.00 10.00 C ATOM 887 CD2 PHE A 54 2.252 -0.824 3.108 1.00 10.00 C ATOM 888 CE1 PHE A 54 3.340 -2.007 0.799 1.00 10.00 C ATOM 889 CE2 PHE A 54 1.819 -0.412 1.833 1.00 10.00 C ATOM 890 CZ PHE A 54 2.362 -1.003 0.679 1.00 10.00 C ATOM 0 H PHE A 54 4.717 -2.869 6.784 1.00 10.00 H new ATOM 0 HA PHE A 54 5.745 -2.698 4.182 1.00 10.00 H new ATOM 0 HB2 PHE A 54 3.439 -3.345 4.731 1.00 10.00 H new ATOM 0 HB3 PHE A 54 3.111 -1.745 5.367 1.00 10.00 H new ATOM 0 HD1 PHE A 54 4.519 -3.195 2.162 1.00 10.00 H new ATOM 0 HD2 PHE A 54 1.836 -0.365 3.992 1.00 10.00 H new ATOM 0 HE1 PHE A 54 3.761 -2.459 -0.087 1.00 10.00 H new ATOM 0 HE2 PHE A 54 1.069 0.359 1.742 1.00 10.00 H new ATOM 0 HZ PHE A 54 2.029 -0.687 -0.298 1.00 10.00 H new ATOM 900 N ILE A 55 5.234 0.262 5.620 1.00 10.00 N ATOM 901 CA ILE A 55 5.592 1.689 5.542 1.00 10.00 C ATOM 902 C ILE A 55 7.117 1.905 5.459 1.00 10.00 C ATOM 903 O ILE A 55 7.555 2.779 4.714 1.00 10.00 O ATOM 904 CB ILE A 55 4.886 2.495 6.646 1.00 10.00 C ATOM 905 CG1 ILE A 55 3.376 2.528 6.305 1.00 10.00 C ATOM 906 CG2 ILE A 55 5.453 3.922 6.798 1.00 10.00 C ATOM 907 CD1 ILE A 55 2.508 3.164 7.387 1.00 10.00 C ATOM 0 H ILE A 55 4.702 0.019 6.455 1.00 10.00 H new ATOM 0 HA ILE A 55 5.215 2.089 4.601 1.00 10.00 H new ATOM 0 HB ILE A 55 5.057 2.011 7.608 1.00 10.00 H new ATOM 0 HG12 ILE A 55 3.237 3.076 5.373 1.00 10.00 H new ATOM 0 HG13 ILE A 55 3.031 1.509 6.130 1.00 10.00 H new ATOM 0 HG21 ILE A 55 4.917 4.444 7.591 1.00 10.00 H new ATOM 0 HG22 ILE A 55 6.512 3.868 7.050 1.00 10.00 H new ATOM 0 HG23 ILE A 55 5.331 4.464 5.860 1.00 10.00 H new ATOM 0 HD11 ILE A 55 1.465 3.149 7.072 1.00 10.00 H new ATOM 0 HD12 ILE A 55 2.615 2.603 8.316 1.00 10.00 H new ATOM 0 HD13 ILE A 55 2.823 4.195 7.547 1.00 10.00 H new ATOM 919 N GLN A 56 7.941 1.066 6.105 1.00 10.00 N ATOM 920 CA GLN A 56 9.414 1.146 6.002 1.00 10.00 C ATOM 921 C GLN A 56 9.975 0.798 4.604 1.00 10.00 C ATOM 922 O GLN A 56 11.171 0.977 4.366 1.00 10.00 O ATOM 923 CB GLN A 56 10.114 0.262 7.053 1.00 10.00 C ATOM 924 CG GLN A 56 9.606 0.360 8.497 1.00 10.00 C ATOM 925 CD GLN A 56 9.278 1.779 8.964 1.00 10.00 C ATOM 926 OE1 GLN A 56 10.103 2.684 8.945 1.00 10.00 O ATOM 927 NE2 GLN A 56 8.059 2.024 9.397 1.00 10.00 N ATOM 0 H GLN A 56 7.612 0.315 6.712 1.00 10.00 H new ATOM 0 HA GLN A 56 9.635 2.197 6.190 1.00 10.00 H new ATOM 0 HB2 GLN A 56 10.028 -0.777 6.734 1.00 10.00 H new ATOM 0 HB3 GLN A 56 11.176 0.509 7.050 1.00 10.00 H new ATOM 0 HG2 GLN A 56 8.712 -0.256 8.596 1.00 10.00 H new ATOM 0 HG3 GLN A 56 10.359 -0.062 9.162 1.00 10.00 H new ATOM 0 HE21 GLN A 56 7.365 1.277 9.417 1.00 10.00 H new ATOM 0 HE22 GLN A 56 7.809 2.961 9.713 1.00 10.00 H new ATOM 936 N MET A 57 9.136 0.309 3.683 1.00 10.00 N ATOM 937 CA MET A 57 9.488 -0.095 2.314 1.00 10.00 C ATOM 938 C MET A 57 8.714 0.717 1.261 1.00 10.00 C ATOM 939 O MET A 57 9.292 1.196 0.286 1.00 10.00 O ATOM 940 CB MET A 57 9.211 -1.602 2.179 1.00 10.00 C ATOM 941 CG MET A 57 10.244 -2.420 2.960 1.00 10.00 C ATOM 942 SD MET A 57 11.947 -2.267 2.350 1.00 10.00 S ATOM 943 CE MET A 57 12.806 -3.340 3.530 1.00 10.00 C ATOM 0 H MET A 57 8.144 0.177 3.881 1.00 10.00 H new ATOM 0 HA MET A 57 10.543 0.108 2.132 1.00 10.00 H new ATOM 0 HB2 MET A 57 8.210 -1.826 2.547 1.00 10.00 H new ATOM 0 HB3 MET A 57 9.235 -1.887 1.127 1.00 10.00 H new ATOM 0 HG2 MET A 57 10.217 -2.112 4.005 1.00 10.00 H new ATOM 0 HG3 MET A 57 9.954 -3.470 2.930 1.00 10.00 H new ATOM 0 HE1 MET A 57 13.871 -3.359 3.297 1.00 10.00 H new ATOM 0 HE2 MET A 57 12.663 -2.958 4.541 1.00 10.00 H new ATOM 0 HE3 MET A 57 12.402 -4.350 3.464 1.00 10.00 H new ATOM 953 N LEU A 58 7.426 0.963 1.505 1.00 10.00 N ATOM 954 CA LEU A 58 6.556 1.913 0.824 1.00 10.00 C ATOM 955 C LEU A 58 7.147 3.338 0.788 1.00 10.00 C ATOM 956 O LEU A 58 7.228 3.945 -0.281 1.00 10.00 O ATOM 957 CB LEU A 58 5.230 1.777 1.579 1.00 10.00 C ATOM 958 CG LEU A 58 4.069 2.733 1.319 1.00 10.00 C ATOM 959 CD1 LEU A 58 4.152 3.976 2.213 1.00 10.00 C ATOM 960 CD2 LEU A 58 3.871 3.097 -0.154 1.00 10.00 C ATOM 0 H LEU A 58 6.929 0.462 2.242 1.00 10.00 H new ATOM 0 HA LEU A 58 6.426 1.706 -0.238 1.00 10.00 H new ATOM 0 HB2 LEU A 58 4.860 0.769 1.392 1.00 10.00 H new ATOM 0 HB3 LEU A 58 5.462 1.840 2.642 1.00 10.00 H new ATOM 0 HG LEU A 58 3.171 2.180 1.593 1.00 10.00 H new ATOM 0 HD11 LEU A 58 3.309 4.634 2.000 1.00 10.00 H new ATOM 0 HD12 LEU A 58 4.121 3.674 3.260 1.00 10.00 H new ATOM 0 HD13 LEU A 58 5.084 4.505 2.015 1.00 10.00 H new ATOM 0 HD21 LEU A 58 3.026 3.779 -0.250 1.00 10.00 H new ATOM 0 HD22 LEU A 58 4.772 3.579 -0.534 1.00 10.00 H new ATOM 0 HD23 LEU A 58 3.674 2.192 -0.729 1.00 10.00 H new