USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 375 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 53 HIS : no HE2:sc= 0.942 K(o=1.7,f=-5.3!) USER MOD Set 1.2: A 56 GLN : amide:sc= 0.791 K(o=1.7,f=-4!) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 18 MET CE :methyl 175:sc= 0 (180deg=-0.0447) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=-0.047) USER MOD Single : A 23 GLN : amide:sc= 1.07 K(o=1.1,f=-0.14) USER MOD Single : A 24 GLN : amide:sc= 0.776 K(o=0.78,f=0) USER MOD Single : A 25 ASN : amide:sc=-0.00992 X(o=-0.0099,f=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 35 GLN : amide:sc= 1.09 K(o=1.1,f=-0.014) USER MOD Single : A 40 ASN : amide:sc= -0.0336 K(o=-0.034,f=-4.9!) USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 GLN : amide:sc= 0.813 K(o=0.81,f=0) USER MOD Single : A 46 GLN : amide:sc= 0.291 X(o=0.29,f=0) USER MOD Single : A 48 SER OG : rot 73:sc= 0.705 USER MOD Single : A 49 GLN : amide:sc= 0.676 K(o=0.68,f=0) USER MOD Single : A 50 HIS : no HD1:sc=-0.00133 X(o=-0.0013,f=-0.0013) USER MOD Single : A 51 GLN : amide:sc= 0.0841 X(o=0.084,f=-0.16) USER MOD Single : A 57 MET CE :methyl -176:sc= 0 (180deg=-0.0457) USER MOD ----------------------------------------------------------------- ATOM 228 N PHE A 15 5.216 -2.472 -7.703 1.00 10.00 N ATOM 229 CA PHE A 15 5.641 -2.026 -6.364 1.00 10.00 C ATOM 230 C PHE A 15 6.908 -1.154 -6.415 1.00 10.00 C ATOM 231 O PHE A 15 7.261 -0.509 -5.426 1.00 10.00 O ATOM 232 CB PHE A 15 5.773 -3.226 -5.414 1.00 10.00 C ATOM 233 CG PHE A 15 4.429 -3.739 -4.916 1.00 10.00 C ATOM 234 CD1 PHE A 15 3.640 -4.587 -5.719 1.00 10.00 C ATOM 235 CD2 PHE A 15 3.941 -3.329 -3.659 1.00 10.00 C ATOM 236 CE1 PHE A 15 2.387 -5.035 -5.264 1.00 10.00 C ATOM 237 CE2 PHE A 15 2.682 -3.771 -3.207 1.00 10.00 C ATOM 238 CZ PHE A 15 1.906 -4.626 -4.008 1.00 10.00 C ATOM 0 HA PHE A 15 4.863 -1.378 -5.959 1.00 10.00 H new ATOM 0 HB2 PHE A 15 6.297 -4.033 -5.927 1.00 10.00 H new ATOM 0 HB3 PHE A 15 6.386 -2.940 -4.559 1.00 10.00 H new ATOM 0 HD1 PHE A 15 4.000 -4.895 -6.690 1.00 10.00 H new ATOM 0 HD2 PHE A 15 4.535 -2.673 -3.040 1.00 10.00 H new ATOM 0 HE1 PHE A 15 1.794 -5.694 -5.880 1.00 10.00 H new ATOM 0 HE2 PHE A 15 2.313 -3.452 -2.243 1.00 10.00 H new ATOM 0 HZ PHE A 15 0.943 -4.968 -3.660 1.00 10.00 H new ATOM 248 N GLN A 16 7.540 -1.056 -7.587 1.00 10.00 N ATOM 249 CA GLN A 16 8.501 -0.009 -7.952 1.00 10.00 C ATOM 250 C GLN A 16 7.842 1.373 -8.167 1.00 10.00 C ATOM 251 O GLN A 16 8.530 2.393 -8.133 1.00 10.00 O ATOM 252 CB GLN A 16 9.154 -0.412 -9.281 1.00 10.00 C ATOM 253 CG GLN A 16 9.957 -1.720 -9.251 1.00 10.00 C ATOM 254 CD GLN A 16 10.492 -2.049 -10.643 1.00 10.00 C ATOM 255 OE1 GLN A 16 11.682 -1.973 -10.919 1.00 10.00 O ATOM 256 NE2 GLN A 16 9.639 -2.384 -11.585 1.00 10.00 N ATOM 0 H GLN A 16 7.391 -1.730 -8.338 1.00 10.00 H new ATOM 0 HA GLN A 16 9.213 0.080 -7.131 1.00 10.00 H new ATOM 0 HB2 GLN A 16 8.374 -0.502 -10.037 1.00 10.00 H new ATOM 0 HB3 GLN A 16 9.816 0.393 -9.600 1.00 10.00 H new ATOM 0 HG2 GLN A 16 10.785 -1.629 -8.548 1.00 10.00 H new ATOM 0 HG3 GLN A 16 9.325 -2.534 -8.896 1.00 10.00 H new ATOM 0 HE21 GLN A 16 8.644 -2.452 -11.371 1.00 10.00 H new ATOM 0 HE22 GLN A 16 9.972 -2.576 -12.530 1.00 10.00 H new ATOM 265 N GLN A 17 6.527 1.412 -8.430 1.00 10.00 N ATOM 266 CA GLN A 17 5.830 2.567 -9.019 1.00 10.00 C ATOM 267 C GLN A 17 4.799 3.175 -8.060 1.00 10.00 C ATOM 268 O GLN A 17 4.840 4.376 -7.809 1.00 10.00 O ATOM 269 CB GLN A 17 5.124 2.136 -10.322 1.00 10.00 C ATOM 270 CG GLN A 17 6.048 1.538 -11.401 1.00 10.00 C ATOM 271 CD GLN A 17 5.278 1.065 -12.639 1.00 10.00 C ATOM 272 OE1 GLN A 17 4.102 0.723 -12.598 1.00 10.00 O ATOM 273 NE2 GLN A 17 5.896 1.017 -13.798 1.00 10.00 N ATOM 0 H GLN A 17 5.906 0.627 -8.236 1.00 10.00 H new ATOM 0 HA GLN A 17 6.580 3.330 -9.226 1.00 10.00 H new ATOM 0 HB2 GLN A 17 4.357 1.402 -10.075 1.00 10.00 H new ATOM 0 HB3 GLN A 17 4.613 3.002 -10.743 1.00 10.00 H new ATOM 0 HG2 GLN A 17 6.784 2.285 -11.699 1.00 10.00 H new ATOM 0 HG3 GLN A 17 6.599 0.698 -10.978 1.00 10.00 H new ATOM 0 HE21 GLN A 17 6.875 1.295 -13.866 1.00 10.00 H new ATOM 0 HE22 GLN A 17 5.397 0.702 -14.630 1.00 10.00 H new ATOM 282 N MET A 18 3.904 2.369 -7.471 1.00 10.00 N ATOM 283 CA MET A 18 2.818 2.852 -6.603 1.00 10.00 C ATOM 284 C MET A 18 3.308 3.668 -5.395 1.00 10.00 C ATOM 285 O MET A 18 2.673 4.641 -4.998 1.00 10.00 O ATOM 286 CB MET A 18 1.940 1.662 -6.192 1.00 10.00 C ATOM 287 CG MET A 18 2.654 0.667 -5.259 1.00 10.00 C ATOM 288 SD MET A 18 1.668 -0.738 -4.676 1.00 10.00 S ATOM 289 CE MET A 18 1.435 -1.652 -6.221 1.00 10.00 C ATOM 0 H MET A 18 3.913 1.355 -7.584 1.00 10.00 H new ATOM 0 HA MET A 18 2.219 3.560 -7.176 1.00 10.00 H new ATOM 0 HB2 MET A 18 1.045 2.035 -5.695 1.00 10.00 H new ATOM 0 HB3 MET A 18 1.611 1.136 -7.088 1.00 10.00 H new ATOM 0 HG2 MET A 18 3.529 0.278 -5.779 1.00 10.00 H new ATOM 0 HG3 MET A 18 3.017 1.214 -4.389 1.00 10.00 H new ATOM 0 HE1 MET A 18 0.922 -2.591 -6.014 1.00 10.00 H new ATOM 0 HE2 MET A 18 0.837 -1.055 -6.910 1.00 10.00 H new ATOM 0 HE3 MET A 18 2.406 -1.861 -6.670 1.00 10.00 H new ATOM 299 N ARG A 19 4.482 3.326 -4.852 1.00 10.00 N ATOM 300 CA ARG A 19 5.090 3.984 -3.681 1.00 10.00 C ATOM 301 C ARG A 19 5.595 5.396 -4.005 1.00 10.00 C ATOM 302 O ARG A 19 5.505 6.287 -3.163 1.00 10.00 O ATOM 303 CB ARG A 19 6.215 3.093 -3.105 1.00 10.00 C ATOM 304 CG ARG A 19 5.836 1.594 -3.078 1.00 10.00 C ATOM 305 CD ARG A 19 6.682 0.663 -2.193 1.00 10.00 C ATOM 306 NE ARG A 19 8.081 1.104 -2.004 1.00 10.00 N ATOM 307 CZ ARG A 19 9.183 0.520 -2.435 1.00 10.00 C ATOM 308 NH1 ARG A 19 9.201 -0.376 -3.376 1.00 10.00 N ATOM 309 NH2 ARG A 19 10.306 0.864 -1.887 1.00 10.00 N ATOM 0 H ARG A 19 5.053 2.566 -5.221 1.00 10.00 H new ATOM 0 HA ARG A 19 4.317 4.106 -2.922 1.00 10.00 H new ATOM 0 HB2 ARG A 19 7.118 3.224 -3.701 1.00 10.00 H new ATOM 0 HB3 ARG A 19 6.451 3.422 -2.093 1.00 10.00 H new ATOM 0 HG2 ARG A 19 4.798 1.515 -2.753 1.00 10.00 H new ATOM 0 HG3 ARG A 19 5.880 1.218 -4.100 1.00 10.00 H new ATOM 0 HD2 ARG A 19 6.206 0.578 -1.216 1.00 10.00 H new ATOM 0 HD3 ARG A 19 6.685 -0.334 -2.634 1.00 10.00 H new ATOM 0 HE ARG A 19 8.210 1.966 -1.475 1.00 10.00 H new ATOM 0 HH11 ARG A 19 8.331 -0.663 -3.824 1.00 10.00 H new ATOM 0 HH12 ARG A 19 10.086 -0.792 -3.667 1.00 10.00 H new ATOM 0 HH21 ARG A 19 10.318 1.566 -1.147 1.00 10.00 H new ATOM 0 HH22 ARG A 19 11.177 0.433 -2.196 1.00 10.00 H new ATOM 323 N GLN A 20 6.022 5.635 -5.251 1.00 10.00 N ATOM 324 CA GLN A 20 6.357 6.979 -5.753 1.00 10.00 C ATOM 325 C GLN A 20 5.139 7.907 -5.777 1.00 10.00 C ATOM 326 O GLN A 20 5.283 9.117 -5.606 1.00 10.00 O ATOM 327 CB GLN A 20 6.926 6.923 -7.181 1.00 10.00 C ATOM 328 CG GLN A 20 8.272 6.189 -7.271 1.00 10.00 C ATOM 329 CD GLN A 20 8.913 6.294 -8.656 1.00 10.00 C ATOM 330 OE1 GLN A 20 8.260 6.286 -9.692 1.00 10.00 O ATOM 331 NE2 GLN A 20 10.221 6.429 -8.734 1.00 10.00 N ATOM 0 H GLN A 20 6.147 4.899 -5.946 1.00 10.00 H new ATOM 0 HA GLN A 20 7.104 7.371 -5.063 1.00 10.00 H new ATOM 0 HB2 GLN A 20 6.206 6.428 -7.832 1.00 10.00 H new ATOM 0 HB3 GLN A 20 7.049 7.939 -7.556 1.00 10.00 H new ATOM 0 HG2 GLN A 20 8.955 6.600 -6.527 1.00 10.00 H new ATOM 0 HG3 GLN A 20 8.125 5.138 -7.022 1.00 10.00 H new ATOM 0 HE21 GLN A 20 10.784 6.438 -7.884 1.00 10.00 H new ATOM 0 HE22 GLN A 20 10.670 6.524 -9.645 1.00 10.00 H new ATOM 340 N ILE A 21 3.937 7.361 -5.988 1.00 10.00 N ATOM 341 CA ILE A 21 2.687 8.127 -6.000 1.00 10.00 C ATOM 342 C ILE A 21 2.367 8.621 -4.582 1.00 10.00 C ATOM 343 O ILE A 21 2.038 9.788 -4.366 1.00 10.00 O ATOM 344 CB ILE A 21 1.513 7.277 -6.551 1.00 10.00 C ATOM 345 CG1 ILE A 21 1.936 6.474 -7.803 1.00 10.00 C ATOM 346 CG2 ILE A 21 0.326 8.205 -6.854 1.00 10.00 C ATOM 347 CD1 ILE A 21 0.824 5.648 -8.461 1.00 10.00 C ATOM 0 H ILE A 21 3.803 6.364 -6.157 1.00 10.00 H new ATOM 0 HA ILE A 21 2.816 8.985 -6.660 1.00 10.00 H new ATOM 0 HB ILE A 21 1.215 6.547 -5.799 1.00 10.00 H new ATOM 0 HG12 ILE A 21 2.335 7.169 -8.542 1.00 10.00 H new ATOM 0 HG13 ILE A 21 2.749 5.803 -7.526 1.00 10.00 H new ATOM 0 HG21 ILE A 21 -0.506 7.617 -7.242 1.00 10.00 H new ATOM 0 HG22 ILE A 21 0.017 8.711 -5.939 1.00 10.00 H new ATOM 0 HG23 ILE A 21 0.624 8.946 -7.596 1.00 10.00 H new ATOM 0 HD11 ILE A 21 1.225 5.124 -9.329 1.00 10.00 H new ATOM 0 HD12 ILE A 21 0.438 4.922 -7.745 1.00 10.00 H new ATOM 0 HD13 ILE A 21 0.018 6.310 -8.777 1.00 10.00 H new ATOM 359 N ILE A 22 2.531 7.735 -3.597 1.00 10.00 N ATOM 360 CA ILE A 22 2.247 8.009 -2.177 1.00 10.00 C ATOM 361 C ILE A 22 3.240 9.023 -1.594 1.00 10.00 C ATOM 362 O ILE A 22 2.871 9.876 -0.791 1.00 10.00 O ATOM 363 CB ILE A 22 2.228 6.693 -1.367 1.00 10.00 C ATOM 364 CG1 ILE A 22 1.235 5.645 -1.925 1.00 10.00 C ATOM 365 CG2 ILE A 22 1.886 6.950 0.108 1.00 10.00 C ATOM 366 CD1 ILE A 22 -0.129 6.187 -2.369 1.00 10.00 C ATOM 0 H ILE A 22 2.871 6.788 -3.762 1.00 10.00 H new ATOM 0 HA ILE A 22 1.257 8.459 -2.106 1.00 10.00 H new ATOM 0 HB ILE A 22 3.236 6.289 -1.457 1.00 10.00 H new ATOM 0 HG12 ILE A 22 1.701 5.147 -2.775 1.00 10.00 H new ATOM 0 HG13 ILE A 22 1.071 4.885 -1.161 1.00 10.00 H new ATOM 0 HG21 ILE A 22 1.881 6.005 0.650 1.00 10.00 H new ATOM 0 HG22 ILE A 22 2.632 7.614 0.544 1.00 10.00 H new ATOM 0 HG23 ILE A 22 0.902 7.414 0.178 1.00 10.00 H new ATOM 0 HD11 ILE A 22 -0.743 5.367 -2.742 1.00 10.00 H new ATOM 0 HD12 ILE A 22 -0.627 6.657 -1.521 1.00 10.00 H new ATOM 0 HD13 ILE A 22 0.012 6.923 -3.160 1.00 10.00 H new ATOM 378 N GLN A 23 4.483 9.006 -2.073 1.00 10.00 N ATOM 379 CA GLN A 23 5.515 10.009 -1.784 1.00 10.00 C ATOM 380 C GLN A 23 5.234 11.420 -2.369 1.00 10.00 C ATOM 381 O GLN A 23 6.038 12.335 -2.179 1.00 10.00 O ATOM 382 CB GLN A 23 6.863 9.426 -2.241 1.00 10.00 C ATOM 383 CG GLN A 23 7.348 8.372 -1.227 1.00 10.00 C ATOM 384 CD GLN A 23 8.678 7.718 -1.600 1.00 10.00 C ATOM 385 OE1 GLN A 23 9.565 8.306 -2.205 1.00 10.00 O ATOM 386 NE2 GLN A 23 8.874 6.475 -1.223 1.00 10.00 N ATOM 0 H GLN A 23 4.814 8.269 -2.695 1.00 10.00 H new ATOM 0 HA GLN A 23 5.524 10.199 -0.711 1.00 10.00 H new ATOM 0 HB2 GLN A 23 6.758 8.974 -3.227 1.00 10.00 H new ATOM 0 HB3 GLN A 23 7.602 10.222 -2.333 1.00 10.00 H new ATOM 0 HG2 GLN A 23 7.448 8.842 -0.249 1.00 10.00 H new ATOM 0 HG3 GLN A 23 6.588 7.597 -1.132 1.00 10.00 H new ATOM 0 HE21 GLN A 23 8.143 5.974 -0.718 1.00 10.00 H new ATOM 0 HE22 GLN A 23 9.757 6.011 -1.435 1.00 10.00 H new ATOM 395 N GLN A 24 4.086 11.623 -3.031 1.00 10.00 N ATOM 396 CA GLN A 24 3.587 12.919 -3.537 1.00 10.00 C ATOM 397 C GLN A 24 2.177 13.219 -3.003 1.00 10.00 C ATOM 398 O GLN A 24 1.856 14.363 -2.675 1.00 10.00 O ATOM 399 CB GLN A 24 3.541 12.913 -5.076 1.00 10.00 C ATOM 400 CG GLN A 24 4.880 12.538 -5.708 1.00 10.00 C ATOM 401 CD GLN A 24 4.776 12.341 -7.217 1.00 10.00 C ATOM 402 OE1 GLN A 24 4.549 13.266 -7.989 1.00 10.00 O ATOM 403 NE2 GLN A 24 4.938 11.125 -7.695 1.00 10.00 N ATOM 0 H GLN A 24 3.447 10.856 -3.240 1.00 10.00 H new ATOM 0 HA GLN A 24 4.273 13.691 -3.188 1.00 10.00 H new ATOM 0 HB2 GLN A 24 2.778 12.210 -5.409 1.00 10.00 H new ATOM 0 HB3 GLN A 24 3.241 13.900 -5.430 1.00 10.00 H new ATOM 0 HG2 GLN A 24 5.610 13.319 -5.496 1.00 10.00 H new ATOM 0 HG3 GLN A 24 5.251 11.621 -5.249 1.00 10.00 H new ATOM 0 HE21 GLN A 24 5.127 10.349 -7.061 1.00 10.00 H new ATOM 0 HE22 GLN A 24 4.874 10.959 -8.699 1.00 10.00 H new ATOM 412 N ASN A 25 1.364 12.170 -2.860 1.00 10.00 N ATOM 413 CA ASN A 25 0.025 12.192 -2.261 1.00 10.00 C ATOM 414 C ASN A 25 -0.138 11.091 -1.188 1.00 10.00 C ATOM 415 O ASN A 25 -0.717 10.035 -1.463 1.00 10.00 O ATOM 416 CB ASN A 25 -1.052 12.128 -3.363 1.00 10.00 C ATOM 417 CG ASN A 25 -1.428 13.511 -3.860 1.00 10.00 C ATOM 418 OD1 ASN A 25 -1.089 13.927 -4.959 1.00 10.00 O ATOM 419 ND2 ASN A 25 -2.145 14.264 -3.054 1.00 10.00 N ATOM 0 H ASN A 25 1.633 11.237 -3.173 1.00 10.00 H new ATOM 0 HA ASN A 25 -0.109 13.137 -1.734 1.00 10.00 H new ATOM 0 HB2 ASN A 25 -0.685 11.529 -4.196 1.00 10.00 H new ATOM 0 HB3 ASN A 25 -1.939 11.626 -2.976 1.00 10.00 H new ATOM 0 HD21 ASN A 25 -2.422 15.202 -3.344 1.00 10.00 H new ATOM 0 HD22 ASN A 25 -2.424 13.910 -2.139 1.00 10.00 H new ATOM 426 N PRO A 26 0.335 11.321 0.054 1.00 10.00 N ATOM 427 CA PRO A 26 0.187 10.362 1.153 1.00 10.00 C ATOM 428 C PRO A 26 -1.278 10.144 1.566 1.00 10.00 C ATOM 429 O PRO A 26 -1.629 9.084 2.084 1.00 10.00 O ATOM 430 CB PRO A 26 1.042 10.917 2.293 1.00 10.00 C ATOM 431 CG PRO A 26 1.047 12.419 2.037 1.00 10.00 C ATOM 432 CD PRO A 26 1.050 12.505 0.516 1.00 10.00 C ATOM 0 HA PRO A 26 0.519 9.368 0.853 1.00 10.00 H new ATOM 0 HB2 PRO A 26 0.616 10.678 3.267 1.00 10.00 H new ATOM 0 HB3 PRO A 26 2.050 10.504 2.276 1.00 10.00 H new ATOM 0 HG2 PRO A 26 0.171 12.905 2.467 1.00 10.00 H new ATOM 0 HG3 PRO A 26 1.924 12.900 2.471 1.00 10.00 H new ATOM 0 HD2 PRO A 26 0.560 13.417 0.174 1.00 10.00 H new ATOM 0 HD3 PRO A 26 2.068 12.525 0.127 1.00 10.00 H new ATOM 440 N SER A 27 -2.157 11.105 1.255 1.00 10.00 N ATOM 441 CA SER A 27 -3.621 10.994 1.339 1.00 10.00 C ATOM 442 C SER A 27 -4.223 9.836 0.525 1.00 10.00 C ATOM 443 O SER A 27 -5.346 9.415 0.809 1.00 10.00 O ATOM 444 CB SER A 27 -4.251 12.320 0.894 1.00 10.00 C ATOM 445 OG SER A 27 -3.756 12.725 -0.379 1.00 10.00 O ATOM 0 H SER A 27 -1.855 12.021 0.923 1.00 10.00 H new ATOM 0 HA SER A 27 -3.851 10.772 2.381 1.00 10.00 H new ATOM 0 HB2 SER A 27 -5.335 12.213 0.848 1.00 10.00 H new ATOM 0 HB3 SER A 27 -4.038 13.093 1.633 1.00 10.00 H new ATOM 0 HG SER A 27 -4.175 13.572 -0.639 1.00 10.00 H new ATOM 451 N LEU A 28 -3.484 9.281 -0.446 1.00 10.00 N ATOM 452 CA LEU A 28 -3.907 8.149 -1.278 1.00 10.00 C ATOM 453 C LEU A 28 -3.280 6.805 -0.866 1.00 10.00 C ATOM 454 O LEU A 28 -3.529 5.801 -1.530 1.00 10.00 O ATOM 455 CB LEU A 28 -3.640 8.463 -2.764 1.00 10.00 C ATOM 456 CG LEU A 28 -4.375 9.697 -3.323 1.00 10.00 C ATOM 457 CD1 LEU A 28 -4.134 9.761 -4.830 1.00 10.00 C ATOM 458 CD2 LEU A 28 -5.890 9.665 -3.097 1.00 10.00 C ATOM 0 H LEU A 28 -2.550 9.618 -0.680 1.00 10.00 H new ATOM 0 HA LEU A 28 -4.978 8.023 -1.119 1.00 10.00 H new ATOM 0 HB2 LEU A 28 -2.568 8.607 -2.900 1.00 10.00 H new ATOM 0 HB3 LEU A 28 -3.922 7.594 -3.358 1.00 10.00 H new ATOM 0 HG LEU A 28 -3.981 10.564 -2.793 1.00 10.00 H new ATOM 0 HD11 LEU A 28 -4.647 10.629 -5.244 1.00 10.00 H new ATOM 0 HD12 LEU A 28 -3.065 9.845 -5.024 1.00 10.00 H new ATOM 0 HD13 LEU A 28 -4.518 8.855 -5.299 1.00 10.00 H new ATOM 0 HD21 LEU A 28 -6.340 10.565 -3.517 1.00 10.00 H new ATOM 0 HD22 LEU A 28 -6.312 8.787 -3.585 1.00 10.00 H new ATOM 0 HD23 LEU A 28 -6.098 9.620 -2.028 1.00 10.00 H new ATOM 470 N LEU A 29 -2.520 6.737 0.237 1.00 10.00 N ATOM 471 CA LEU A 29 -2.115 5.458 0.841 1.00 10.00 C ATOM 472 C LEU A 29 -3.328 4.535 1.109 1.00 10.00 C ATOM 473 O LEU A 29 -3.331 3.413 0.593 1.00 10.00 O ATOM 474 CB LEU A 29 -1.248 5.723 2.090 1.00 10.00 C ATOM 475 CG LEU A 29 -0.751 4.466 2.828 1.00 10.00 C ATOM 476 CD1 LEU A 29 0.028 3.508 1.927 1.00 10.00 C ATOM 477 CD2 LEU A 29 0.161 4.874 3.987 1.00 10.00 C ATOM 0 H LEU A 29 -2.171 7.558 0.732 1.00 10.00 H new ATOM 0 HA LEU A 29 -1.498 4.906 0.132 1.00 10.00 H new ATOM 0 HB2 LEU A 29 -0.382 6.315 1.792 1.00 10.00 H new ATOM 0 HB3 LEU A 29 -1.824 6.330 2.789 1.00 10.00 H new ATOM 0 HG LEU A 29 -1.642 3.947 3.182 1.00 10.00 H new ATOM 0 HD11 LEU A 29 0.350 2.643 2.507 1.00 10.00 H new ATOM 0 HD12 LEU A 29 -0.611 3.178 1.108 1.00 10.00 H new ATOM 0 HD13 LEU A 29 0.902 4.019 1.522 1.00 10.00 H new ATOM 0 HD21 LEU A 29 0.510 3.982 4.507 1.00 10.00 H new ATOM 0 HD22 LEU A 29 1.017 5.427 3.599 1.00 10.00 H new ATOM 0 HD23 LEU A 29 -0.394 5.505 4.682 1.00 10.00 H new ATOM 489 N PRO A 30 -4.401 4.997 1.798 1.00 10.00 N ATOM 490 CA PRO A 30 -5.662 4.259 1.908 1.00 10.00 C ATOM 491 C PRO A 30 -6.198 3.770 0.567 1.00 10.00 C ATOM 492 O PRO A 30 -6.503 2.593 0.397 1.00 10.00 O ATOM 493 CB PRO A 30 -6.669 5.232 2.532 1.00 10.00 C ATOM 494 CG PRO A 30 -5.847 6.324 3.196 1.00 10.00 C ATOM 495 CD PRO A 30 -4.445 6.213 2.600 1.00 10.00 C ATOM 0 HA PRO A 30 -5.500 3.363 2.508 1.00 10.00 H new ATOM 0 HB2 PRO A 30 -7.329 5.649 1.772 1.00 10.00 H new ATOM 0 HB3 PRO A 30 -7.302 4.724 3.260 1.00 10.00 H new ATOM 0 HG2 PRO A 30 -6.276 7.307 3.004 1.00 10.00 H new ATOM 0 HG3 PRO A 30 -5.823 6.192 4.278 1.00 10.00 H new ATOM 0 HD2 PRO A 30 -4.220 7.085 1.986 1.00 10.00 H new ATOM 0 HD3 PRO A 30 -3.695 6.178 3.390 1.00 10.00 H new ATOM 503 N ALA A 31 -6.261 4.679 -0.401 1.00 10.00 N ATOM 504 CA ALA A 31 -6.786 4.439 -1.737 1.00 10.00 C ATOM 505 C ALA A 31 -5.946 3.454 -2.579 1.00 10.00 C ATOM 506 O ALA A 31 -6.436 2.954 -3.595 1.00 10.00 O ATOM 507 CB ALA A 31 -6.925 5.806 -2.406 1.00 10.00 C ATOM 0 H ALA A 31 -5.936 5.637 -0.270 1.00 10.00 H new ATOM 0 HA ALA A 31 -7.751 3.939 -1.660 1.00 10.00 H new ATOM 0 HB1 ALA A 31 -7.317 5.679 -3.415 1.00 10.00 H new ATOM 0 HB2 ALA A 31 -7.608 6.427 -1.827 1.00 10.00 H new ATOM 0 HB3 ALA A 31 -5.949 6.289 -2.454 1.00 10.00 H new ATOM 513 N LEU A 32 -4.715 3.129 -2.158 1.00 10.00 N ATOM 514 CA LEU A 32 -3.852 2.154 -2.831 1.00 10.00 C ATOM 515 C LEU A 32 -3.979 0.790 -2.158 1.00 10.00 C ATOM 516 O LEU A 32 -4.140 -0.219 -2.837 1.00 10.00 O ATOM 517 CB LEU A 32 -2.413 2.678 -2.776 1.00 10.00 C ATOM 518 CG LEU A 32 -1.336 1.713 -3.293 1.00 10.00 C ATOM 519 CD1 LEU A 32 -1.597 1.245 -4.725 1.00 10.00 C ATOM 520 CD2 LEU A 32 0.015 2.423 -3.210 1.00 10.00 C ATOM 0 H LEU A 32 -4.288 3.543 -1.329 1.00 10.00 H new ATOM 0 HA LEU A 32 -4.149 2.028 -3.872 1.00 10.00 H new ATOM 0 HB2 LEU A 32 -2.358 3.600 -3.356 1.00 10.00 H new ATOM 0 HB3 LEU A 32 -2.179 2.937 -1.743 1.00 10.00 H new ATOM 0 HG LEU A 32 -1.350 0.817 -2.672 1.00 10.00 H new ATOM 0 HD11 LEU A 32 -0.803 0.566 -5.036 1.00 10.00 H new ATOM 0 HD12 LEU A 32 -2.556 0.728 -4.770 1.00 10.00 H new ATOM 0 HD13 LEU A 32 -1.618 2.107 -5.391 1.00 10.00 H new ATOM 0 HD21 LEU A 32 0.799 1.758 -3.572 1.00 10.00 H new ATOM 0 HD22 LEU A 32 -0.009 3.323 -3.824 1.00 10.00 H new ATOM 0 HD23 LEU A 32 0.220 2.695 -2.175 1.00 10.00 H new ATOM 532 N LEU A 33 -4.012 0.763 -0.827 1.00 10.00 N ATOM 533 CA LEU A 33 -4.356 -0.425 -0.045 1.00 10.00 C ATOM 534 C LEU A 33 -5.744 -0.953 -0.453 1.00 10.00 C ATOM 535 O LEU A 33 -5.901 -2.134 -0.760 1.00 10.00 O ATOM 536 CB LEU A 33 -4.288 -0.037 1.442 1.00 10.00 C ATOM 537 CG LEU A 33 -2.870 0.351 1.908 1.00 10.00 C ATOM 538 CD1 LEU A 33 -2.970 1.260 3.129 1.00 10.00 C ATOM 539 CD2 LEU A 33 -2.033 -0.880 2.248 1.00 10.00 C ATOM 0 H LEU A 33 -3.797 1.578 -0.252 1.00 10.00 H new ATOM 0 HA LEU A 33 -3.655 -1.238 -0.234 1.00 10.00 H new ATOM 0 HB2 LEU A 33 -4.964 0.799 1.623 1.00 10.00 H new ATOM 0 HB3 LEU A 33 -4.645 -0.872 2.045 1.00 10.00 H new ATOM 0 HG LEU A 33 -2.375 0.875 1.090 1.00 10.00 H new ATOM 0 HD11 LEU A 33 -1.969 1.536 3.460 1.00 10.00 H new ATOM 0 HD12 LEU A 33 -3.526 2.160 2.868 1.00 10.00 H new ATOM 0 HD13 LEU A 33 -3.486 0.735 3.932 1.00 10.00 H new ATOM 0 HD21 LEU A 33 -1.041 -0.567 2.572 1.00 10.00 H new ATOM 0 HD22 LEU A 33 -2.517 -1.439 3.049 1.00 10.00 H new ATOM 0 HD23 LEU A 33 -1.943 -1.514 1.366 1.00 10.00 H new ATOM 551 N GLN A 34 -6.727 -0.060 -0.591 1.00 10.00 N ATOM 552 CA GLN A 34 -8.049 -0.378 -1.136 1.00 10.00 C ATOM 553 C GLN A 34 -8.004 -0.902 -2.582 1.00 10.00 C ATOM 554 O GLN A 34 -8.886 -1.677 -2.951 1.00 10.00 O ATOM 555 CB GLN A 34 -8.965 0.854 -1.045 1.00 10.00 C ATOM 556 CG GLN A 34 -9.426 1.132 0.396 1.00 10.00 C ATOM 557 CD GLN A 34 -10.253 2.415 0.513 1.00 10.00 C ATOM 558 OE1 GLN A 34 -9.919 3.467 -0.017 1.00 10.00 O ATOM 559 NE2 GLN A 34 -11.370 2.387 1.213 1.00 10.00 N ATOM 0 H GLN A 34 -6.625 0.919 -0.323 1.00 10.00 H new ATOM 0 HA GLN A 34 -8.451 -1.188 -0.528 1.00 10.00 H new ATOM 0 HB2 GLN A 34 -8.437 1.726 -1.430 1.00 10.00 H new ATOM 0 HB3 GLN A 34 -9.837 0.703 -1.681 1.00 10.00 H new ATOM 0 HG2 GLN A 34 -10.018 0.289 0.753 1.00 10.00 H new ATOM 0 HG3 GLN A 34 -8.553 1.206 1.045 1.00 10.00 H new ATOM 0 HE21 GLN A 34 -11.668 1.522 1.663 1.00 10.00 H new ATOM 0 HE22 GLN A 34 -11.936 3.231 1.304 1.00 10.00 H new ATOM 568 N GLN A 35 -6.995 -0.553 -3.396 1.00 10.00 N ATOM 569 CA GLN A 35 -6.859 -1.095 -4.751 1.00 10.00 C ATOM 570 C GLN A 35 -6.171 -2.467 -4.745 1.00 10.00 C ATOM 571 O GLN A 35 -6.589 -3.352 -5.488 1.00 10.00 O ATOM 572 CB GLN A 35 -6.130 -0.074 -5.636 1.00 10.00 C ATOM 573 CG GLN A 35 -5.798 -0.611 -7.034 1.00 10.00 C ATOM 574 CD GLN A 35 -7.008 -1.055 -7.859 1.00 10.00 C ATOM 575 OE1 GLN A 35 -8.074 -0.451 -7.846 1.00 10.00 O ATOM 576 NE2 GLN A 35 -6.890 -2.125 -8.614 1.00 10.00 N ATOM 0 H GLN A 35 -6.261 0.105 -3.135 1.00 10.00 H new ATOM 0 HA GLN A 35 -7.851 -1.263 -5.171 1.00 10.00 H new ATOM 0 HB2 GLN A 35 -6.748 0.818 -5.734 1.00 10.00 H new ATOM 0 HB3 GLN A 35 -5.207 0.231 -5.143 1.00 10.00 H new ATOM 0 HG2 GLN A 35 -5.264 0.162 -7.587 1.00 10.00 H new ATOM 0 HG3 GLN A 35 -5.118 -1.456 -6.930 1.00 10.00 H new ATOM 0 HE21 GLN A 35 -6.009 -2.639 -8.636 1.00 10.00 H new ATOM 0 HE22 GLN A 35 -7.679 -2.441 -9.178 1.00 10.00 H new ATOM 585 N ILE A 36 -5.188 -2.700 -3.869 1.00 10.00 N ATOM 586 CA ILE A 36 -4.645 -4.046 -3.622 1.00 10.00 C ATOM 587 C ILE A 36 -5.787 -4.981 -3.178 1.00 10.00 C ATOM 588 O ILE A 36 -5.913 -6.082 -3.705 1.00 10.00 O ATOM 589 CB ILE A 36 -3.470 -4.008 -2.624 1.00 10.00 C ATOM 590 CG1 ILE A 36 -2.321 -3.120 -3.162 1.00 10.00 C ATOM 591 CG2 ILE A 36 -2.945 -5.441 -2.361 1.00 10.00 C ATOM 592 CD1 ILE A 36 -1.248 -2.817 -2.113 1.00 10.00 C ATOM 0 H ILE A 36 -4.747 -1.968 -3.313 1.00 10.00 H new ATOM 0 HA ILE A 36 -4.226 -4.446 -4.546 1.00 10.00 H new ATOM 0 HB ILE A 36 -3.832 -3.581 -1.689 1.00 10.00 H new ATOM 0 HG12 ILE A 36 -1.856 -3.616 -4.014 1.00 10.00 H new ATOM 0 HG13 ILE A 36 -2.737 -2.181 -3.528 1.00 10.00 H new ATOM 0 HG21 ILE A 36 -2.116 -5.401 -1.655 1.00 10.00 H new ATOM 0 HG22 ILE A 36 -3.746 -6.051 -1.945 1.00 10.00 H new ATOM 0 HG23 ILE A 36 -2.603 -5.881 -3.298 1.00 10.00 H new ATOM 0 HD11 ILE A 36 -0.473 -2.191 -2.555 1.00 10.00 H new ATOM 0 HD12 ILE A 36 -1.700 -2.294 -1.271 1.00 10.00 H new ATOM 0 HD13 ILE A 36 -0.806 -3.750 -1.765 1.00 10.00 H new ATOM 604 N GLY A 37 -6.716 -4.509 -2.337 1.00 10.00 N ATOM 605 CA GLY A 37 -7.964 -5.203 -1.987 1.00 10.00 C ATOM 606 C GLY A 37 -8.952 -5.478 -3.141 1.00 10.00 C ATOM 607 O GLY A 37 -10.003 -6.080 -2.904 1.00 10.00 O ATOM 0 H GLY A 37 -6.618 -3.609 -1.868 1.00 10.00 H new ATOM 0 HA2 GLY A 37 -7.705 -6.156 -1.526 1.00 10.00 H new ATOM 0 HA3 GLY A 37 -8.481 -4.613 -1.230 1.00 10.00 H new ATOM 611 N ARG A 38 -8.646 -5.066 -4.382 1.00 10.00 N ATOM 612 CA ARG A 38 -9.413 -5.319 -5.621 1.00 10.00 C ATOM 613 C ARG A 38 -8.662 -6.163 -6.665 1.00 10.00 C ATOM 614 O ARG A 38 -9.221 -6.452 -7.723 1.00 10.00 O ATOM 615 CB ARG A 38 -9.858 -3.974 -6.217 1.00 10.00 C ATOM 616 CG ARG A 38 -10.834 -3.199 -5.323 1.00 10.00 C ATOM 617 CD ARG A 38 -12.241 -3.809 -5.211 1.00 10.00 C ATOM 618 NE ARG A 38 -12.286 -4.902 -4.221 1.00 10.00 N ATOM 619 CZ ARG A 38 -13.302 -5.683 -3.915 1.00 10.00 C ATOM 620 NH1 ARG A 38 -14.483 -5.538 -4.448 1.00 10.00 N ATOM 621 NH2 ARG A 38 -13.125 -6.640 -3.051 1.00 10.00 N ATOM 0 H ARG A 38 -7.807 -4.514 -4.562 1.00 10.00 H new ATOM 0 HA ARG A 38 -10.279 -5.920 -5.345 1.00 10.00 H new ATOM 0 HB2 ARG A 38 -8.978 -3.358 -6.399 1.00 10.00 H new ATOM 0 HB3 ARG A 38 -10.328 -4.152 -7.184 1.00 10.00 H new ATOM 0 HG2 ARG A 38 -10.406 -3.125 -4.323 1.00 10.00 H new ATOM 0 HG3 ARG A 38 -10.925 -2.183 -5.706 1.00 10.00 H new ATOM 0 HD2 ARG A 38 -12.952 -3.033 -4.929 1.00 10.00 H new ATOM 0 HD3 ARG A 38 -12.552 -4.187 -6.185 1.00 10.00 H new ATOM 0 HE ARG A 38 -11.421 -5.075 -3.709 1.00 10.00 H new ATOM 0 HH11 ARG A 38 -14.647 -4.798 -5.130 1.00 10.00 H new ATOM 0 HH12 ARG A 38 -15.243 -6.165 -4.183 1.00 10.00 H new ATOM 0 HH21 ARG A 38 -12.210 -6.777 -2.622 1.00 10.00 H new ATOM 0 HH22 ARG A 38 -13.901 -7.253 -2.803 1.00 10.00 H new ATOM 635 N GLU A 39 -7.430 -6.593 -6.377 1.00 10.00 N ATOM 636 CA GLU A 39 -6.609 -7.414 -7.292 1.00 10.00 C ATOM 637 C GLU A 39 -5.760 -8.495 -6.596 1.00 10.00 C ATOM 638 O GLU A 39 -5.473 -9.538 -7.189 1.00 10.00 O ATOM 639 CB GLU A 39 -5.755 -6.496 -8.179 1.00 10.00 C ATOM 640 CG GLU A 39 -4.641 -5.762 -7.432 1.00 10.00 C ATOM 641 CD GLU A 39 -3.940 -4.757 -8.363 1.00 10.00 C ATOM 642 OE1 GLU A 39 -4.497 -3.658 -8.601 1.00 10.00 O ATOM 643 OE2 GLU A 39 -2.835 -5.071 -8.869 1.00 10.00 O ATOM 0 H GLU A 39 -6.964 -6.382 -5.495 1.00 10.00 H new ATOM 0 HA GLU A 39 -7.303 -7.982 -7.912 1.00 10.00 H new ATOM 0 HB2 GLU A 39 -5.311 -7.091 -8.977 1.00 10.00 H new ATOM 0 HB3 GLU A 39 -6.405 -5.761 -8.653 1.00 10.00 H new ATOM 0 HG2 GLU A 39 -5.056 -5.240 -6.570 1.00 10.00 H new ATOM 0 HG3 GLU A 39 -3.916 -6.481 -7.051 1.00 10.00 H new ATOM 650 N ASN A 40 -5.419 -8.287 -5.322 1.00 10.00 N ATOM 651 CA ASN A 40 -4.853 -9.281 -4.413 1.00 10.00 C ATOM 652 C ASN A 40 -5.307 -9.032 -2.953 1.00 10.00 C ATOM 653 O ASN A 40 -4.508 -8.597 -2.117 1.00 10.00 O ATOM 654 CB ASN A 40 -3.316 -9.328 -4.554 1.00 10.00 C ATOM 655 CG ASN A 40 -2.765 -10.659 -4.070 1.00 10.00 C ATOM 656 OD1 ASN A 40 -3.305 -11.299 -3.176 1.00 10.00 O ATOM 657 ND2 ASN A 40 -1.684 -11.132 -4.645 1.00 10.00 N ATOM 0 H ASN A 40 -5.537 -7.377 -4.877 1.00 10.00 H new ATOM 0 HA ASN A 40 -5.235 -10.264 -4.691 1.00 10.00 H new ATOM 0 HB2 ASN A 40 -3.038 -9.173 -5.596 1.00 10.00 H new ATOM 0 HB3 ASN A 40 -2.870 -8.515 -3.981 1.00 10.00 H new ATOM 0 HD21 ASN A 40 -1.298 -12.028 -4.347 1.00 10.00 H new ATOM 0 HD22 ASN A 40 -1.230 -10.604 -5.390 1.00 10.00 H new ATOM 664 N PRO A 41 -6.580 -9.293 -2.596 1.00 10.00 N ATOM 665 CA PRO A 41 -7.081 -9.094 -1.233 1.00 10.00 C ATOM 666 C PRO A 41 -6.374 -9.953 -0.168 1.00 10.00 C ATOM 667 O PRO A 41 -6.449 -9.645 1.022 1.00 10.00 O ATOM 668 CB PRO A 41 -8.589 -9.357 -1.310 1.00 10.00 C ATOM 669 CG PRO A 41 -8.720 -10.307 -2.494 1.00 10.00 C ATOM 670 CD PRO A 41 -7.644 -9.802 -3.451 1.00 10.00 C ATOM 0 HA PRO A 41 -6.867 -8.080 -0.895 1.00 10.00 H new ATOM 0 HB2 PRO A 41 -8.966 -9.805 -0.391 1.00 10.00 H new ATOM 0 HB3 PRO A 41 -9.150 -8.436 -1.469 1.00 10.00 H new ATOM 0 HG2 PRO A 41 -8.548 -11.343 -2.202 1.00 10.00 H new ATOM 0 HG3 PRO A 41 -9.713 -10.262 -2.941 1.00 10.00 H new ATOM 0 HD2 PRO A 41 -7.282 -10.604 -4.095 1.00 10.00 H new ATOM 0 HD3 PRO A 41 -8.033 -9.020 -4.103 1.00 10.00 H new ATOM 678 N GLN A 42 -5.641 -10.995 -0.568 1.00 10.00 N ATOM 679 CA GLN A 42 -4.784 -11.789 0.320 1.00 10.00 C ATOM 680 C GLN A 42 -3.459 -11.079 0.618 1.00 10.00 C ATOM 681 O GLN A 42 -3.006 -11.075 1.763 1.00 10.00 O ATOM 682 CB GLN A 42 -4.500 -13.150 -0.326 1.00 10.00 C ATOM 683 CG GLN A 42 -5.801 -13.883 -0.674 1.00 10.00 C ATOM 684 CD GLN A 42 -5.550 -15.315 -1.148 1.00 10.00 C ATOM 685 OE1 GLN A 42 -4.922 -15.564 -2.171 1.00 10.00 O ATOM 686 NE2 GLN A 42 -6.023 -16.315 -0.433 1.00 10.00 N ATOM 0 H GLN A 42 -5.625 -11.317 -1.536 1.00 10.00 H new ATOM 0 HA GLN A 42 -5.313 -11.921 1.264 1.00 10.00 H new ATOM 0 HB2 GLN A 42 -3.906 -13.010 -1.229 1.00 10.00 H new ATOM 0 HB3 GLN A 42 -3.906 -13.761 0.354 1.00 10.00 H new ATOM 0 HG2 GLN A 42 -6.451 -13.901 0.201 1.00 10.00 H new ATOM 0 HG3 GLN A 42 -6.329 -13.332 -1.452 1.00 10.00 H new ATOM 0 HE21 GLN A 42 -6.548 -16.128 0.421 1.00 10.00 H new ATOM 0 HE22 GLN A 42 -5.864 -17.277 -0.734 1.00 10.00 H new ATOM 695 N LEU A 43 -2.844 -10.435 -0.380 1.00 10.00 N ATOM 696 CA LEU A 43 -1.708 -9.534 -0.167 1.00 10.00 C ATOM 697 C LEU A 43 -2.115 -8.307 0.650 1.00 10.00 C ATOM 698 O LEU A 43 -1.315 -7.790 1.423 1.00 10.00 O ATOM 699 CB LEU A 43 -1.154 -9.076 -1.527 1.00 10.00 C ATOM 700 CG LEU A 43 0.209 -8.370 -1.475 1.00 10.00 C ATOM 701 CD1 LEU A 43 1.271 -9.196 -0.742 1.00 10.00 C ATOM 702 CD2 LEU A 43 0.670 -8.103 -2.909 1.00 10.00 C ATOM 0 H LEU A 43 -3.120 -10.524 -1.358 1.00 10.00 H new ATOM 0 HA LEU A 43 -0.944 -10.078 0.388 1.00 10.00 H new ATOM 0 HB2 LEU A 43 -1.070 -9.946 -2.178 1.00 10.00 H new ATOM 0 HB3 LEU A 43 -1.877 -8.402 -1.987 1.00 10.00 H new ATOM 0 HG LEU A 43 0.088 -7.440 -0.919 1.00 10.00 H new ATOM 0 HD11 LEU A 43 2.215 -8.651 -0.734 1.00 10.00 H new ATOM 0 HD12 LEU A 43 0.948 -9.376 0.283 1.00 10.00 H new ATOM 0 HD13 LEU A 43 1.407 -10.149 -1.253 1.00 10.00 H new ATOM 0 HD21 LEU A 43 1.638 -7.601 -2.893 1.00 10.00 H new ATOM 0 HD22 LEU A 43 0.760 -9.048 -3.444 1.00 10.00 H new ATOM 0 HD23 LEU A 43 -0.059 -7.469 -3.413 1.00 10.00 H new ATOM 714 N LEU A 44 -3.367 -7.864 0.508 1.00 10.00 N ATOM 715 CA LEU A 44 -3.874 -6.693 1.236 1.00 10.00 C ATOM 716 C LEU A 44 -3.927 -6.967 2.739 1.00 10.00 C ATOM 717 O LEU A 44 -3.342 -6.251 3.550 1.00 10.00 O ATOM 718 CB LEU A 44 -5.268 -6.339 0.697 1.00 10.00 C ATOM 719 CG LEU A 44 -5.857 -4.984 1.134 1.00 10.00 C ATOM 720 CD1 LEU A 44 -6.850 -5.126 2.278 1.00 10.00 C ATOM 721 CD2 LEU A 44 -4.835 -3.908 1.502 1.00 10.00 C ATOM 0 H LEU A 44 -4.053 -8.300 -0.108 1.00 10.00 H new ATOM 0 HA LEU A 44 -3.200 -5.851 1.082 1.00 10.00 H new ATOM 0 HB2 LEU A 44 -5.226 -6.356 -0.392 1.00 10.00 H new ATOM 0 HB3 LEU A 44 -5.960 -7.124 1.001 1.00 10.00 H new ATOM 0 HG LEU A 44 -6.364 -4.642 0.232 1.00 10.00 H new ATOM 0 HD11 LEU A 44 -7.236 -4.143 2.549 1.00 10.00 H new ATOM 0 HD12 LEU A 44 -7.675 -5.767 1.966 1.00 10.00 H new ATOM 0 HD13 LEU A 44 -6.351 -5.570 3.140 1.00 10.00 H new ATOM 0 HD21 LEU A 44 -5.356 -2.996 1.794 1.00 10.00 H new ATOM 0 HD22 LEU A 44 -4.222 -4.258 2.332 1.00 10.00 H new ATOM 0 HD23 LEU A 44 -4.198 -3.702 0.642 1.00 10.00 H new ATOM 733 N GLN A 45 -4.584 -8.068 3.088 1.00 10.00 N ATOM 734 CA GLN A 45 -4.617 -8.603 4.455 1.00 10.00 C ATOM 735 C GLN A 45 -3.213 -8.879 5.030 1.00 10.00 C ATOM 736 O GLN A 45 -3.001 -8.692 6.228 1.00 10.00 O ATOM 737 CB GLN A 45 -5.487 -9.870 4.486 1.00 10.00 C ATOM 738 CG GLN A 45 -6.980 -9.530 4.352 1.00 10.00 C ATOM 739 CD GLN A 45 -7.824 -10.784 4.140 1.00 10.00 C ATOM 740 OE1 GLN A 45 -8.339 -11.395 5.068 1.00 10.00 O ATOM 741 NE2 GLN A 45 -7.990 -11.217 2.908 1.00 10.00 N ATOM 0 H GLN A 45 -5.119 -8.626 2.423 1.00 10.00 H new ATOM 0 HA GLN A 45 -5.056 -7.840 5.098 1.00 10.00 H new ATOM 0 HB2 GLN A 45 -5.190 -10.537 3.676 1.00 10.00 H new ATOM 0 HB3 GLN A 45 -5.317 -10.407 5.419 1.00 10.00 H new ATOM 0 HG2 GLN A 45 -7.318 -9.011 5.249 1.00 10.00 H new ATOM 0 HG3 GLN A 45 -7.125 -8.847 3.515 1.00 10.00 H new ATOM 0 HE21 GLN A 45 -7.565 -10.714 2.129 1.00 10.00 H new ATOM 0 HE22 GLN A 45 -8.544 -12.055 2.732 1.00 10.00 H new ATOM 750 N GLN A 46 -2.234 -9.281 4.212 1.00 10.00 N ATOM 751 CA GLN A 46 -0.840 -9.467 4.645 1.00 10.00 C ATOM 752 C GLN A 46 -0.098 -8.141 4.877 1.00 10.00 C ATOM 753 O GLN A 46 0.568 -7.985 5.899 1.00 10.00 O ATOM 754 CB GLN A 46 -0.111 -10.308 3.591 1.00 10.00 C ATOM 755 CG GLN A 46 -0.450 -11.794 3.759 1.00 10.00 C ATOM 756 CD GLN A 46 0.129 -12.639 2.631 1.00 10.00 C ATOM 757 OE1 GLN A 46 1.231 -13.171 2.704 1.00 10.00 O ATOM 758 NE2 GLN A 46 -0.593 -12.785 1.541 1.00 10.00 N ATOM 0 H GLN A 46 -2.385 -9.488 3.225 1.00 10.00 H new ATOM 0 HA GLN A 46 -0.853 -9.977 5.608 1.00 10.00 H new ATOM 0 HB2 GLN A 46 -0.394 -9.975 2.592 1.00 10.00 H new ATOM 0 HB3 GLN A 46 0.965 -10.162 3.682 1.00 10.00 H new ATOM 0 HG2 GLN A 46 -0.063 -12.149 4.714 1.00 10.00 H new ATOM 0 HG3 GLN A 46 -1.532 -11.919 3.787 1.00 10.00 H new ATOM 0 HE21 GLN A 46 -1.511 -12.345 1.474 1.00 10.00 H new ATOM 0 HE22 GLN A 46 -0.235 -13.338 0.763 1.00 10.00 H new ATOM 767 N ILE A 47 -0.250 -7.163 3.980 1.00 10.00 N ATOM 768 CA ILE A 47 0.261 -5.796 4.168 1.00 10.00 C ATOM 769 C ILE A 47 -0.350 -5.162 5.427 1.00 10.00 C ATOM 770 O ILE A 47 0.365 -4.536 6.201 1.00 10.00 O ATOM 771 CB ILE A 47 0.031 -4.955 2.891 1.00 10.00 C ATOM 772 CG1 ILE A 47 1.031 -5.430 1.811 1.00 10.00 C ATOM 773 CG2 ILE A 47 0.208 -3.448 3.157 1.00 10.00 C ATOM 774 CD1 ILE A 47 0.730 -4.879 0.417 1.00 10.00 C ATOM 0 H ILE A 47 -0.736 -7.296 3.093 1.00 10.00 H new ATOM 0 HA ILE A 47 1.338 -5.829 4.330 1.00 10.00 H new ATOM 0 HB ILE A 47 -0.995 -5.098 2.553 1.00 10.00 H new ATOM 0 HG12 ILE A 47 2.038 -5.130 2.102 1.00 10.00 H new ATOM 0 HG13 ILE A 47 1.022 -6.519 1.772 1.00 10.00 H new ATOM 0 HG21 ILE A 47 0.038 -2.893 2.234 1.00 10.00 H new ATOM 0 HG22 ILE A 47 -0.509 -3.125 3.912 1.00 10.00 H new ATOM 0 HG23 ILE A 47 1.220 -3.258 3.513 1.00 10.00 H new ATOM 0 HD11 ILE A 47 1.471 -5.253 -0.290 1.00 10.00 H new ATOM 0 HD12 ILE A 47 -0.264 -5.201 0.105 1.00 10.00 H new ATOM 0 HD13 ILE A 47 0.768 -3.790 0.440 1.00 10.00 H new ATOM 786 N SER A 48 -1.639 -5.393 5.692 1.00 10.00 N ATOM 787 CA SER A 48 -2.339 -4.885 6.887 1.00 10.00 C ATOM 788 C SER A 48 -1.824 -5.517 8.191 1.00 10.00 C ATOM 789 O SER A 48 -1.709 -4.832 9.210 1.00 10.00 O ATOM 790 CB SER A 48 -3.848 -5.140 6.779 1.00 10.00 C ATOM 791 OG SER A 48 -4.394 -4.525 5.624 1.00 10.00 O ATOM 0 H SER A 48 -2.238 -5.945 5.078 1.00 10.00 H new ATOM 0 HA SER A 48 -2.137 -3.815 6.925 1.00 10.00 H new ATOM 0 HB2 SER A 48 -4.036 -6.213 6.745 1.00 10.00 H new ATOM 0 HB3 SER A 48 -4.348 -4.757 7.668 1.00 10.00 H new ATOM 0 HG SER A 48 -4.110 -5.018 4.826 1.00 10.00 H new ATOM 797 N GLN A 49 -1.462 -6.805 8.164 1.00 10.00 N ATOM 798 CA GLN A 49 -0.821 -7.524 9.279 1.00 10.00 C ATOM 799 C GLN A 49 0.640 -7.099 9.544 1.00 10.00 C ATOM 800 O GLN A 49 1.178 -7.383 10.617 1.00 10.00 O ATOM 801 CB GLN A 49 -0.901 -9.036 9.000 1.00 10.00 C ATOM 802 CG GLN A 49 -2.287 -9.592 9.359 1.00 10.00 C ATOM 803 CD GLN A 49 -2.452 -11.035 8.892 1.00 10.00 C ATOM 804 OE1 GLN A 49 -2.243 -11.993 9.627 1.00 10.00 O ATOM 805 NE2 GLN A 49 -2.829 -11.239 7.648 1.00 10.00 N ATOM 0 H GLN A 49 -1.609 -7.395 7.345 1.00 10.00 H new ATOM 0 HA GLN A 49 -1.365 -7.265 10.187 1.00 10.00 H new ATOM 0 HB2 GLN A 49 -0.691 -9.226 7.948 1.00 10.00 H new ATOM 0 HB3 GLN A 49 -0.136 -9.556 9.577 1.00 10.00 H new ATOM 0 HG2 GLN A 49 -2.432 -9.539 10.438 1.00 10.00 H new ATOM 0 HG3 GLN A 49 -3.058 -8.971 8.903 1.00 10.00 H new ATOM 0 HE21 GLN A 49 -3.004 -10.445 7.032 1.00 10.00 H new ATOM 0 HE22 GLN A 49 -2.946 -12.191 7.300 1.00 10.00 H new ATOM 814 N HIS A 50 1.271 -6.393 8.601 1.00 10.00 N ATOM 815 CA HIS A 50 2.686 -5.993 8.622 1.00 10.00 C ATOM 816 C HIS A 50 2.855 -4.512 8.219 1.00 10.00 C ATOM 817 O HIS A 50 3.819 -4.131 7.551 1.00 10.00 O ATOM 818 CB HIS A 50 3.478 -6.949 7.707 1.00 10.00 C ATOM 819 CG HIS A 50 3.389 -8.413 8.072 1.00 10.00 C ATOM 820 ND1 HIS A 50 3.544 -8.967 9.325 1.00 10.00 N ATOM 821 CD2 HIS A 50 3.158 -9.449 7.204 1.00 10.00 C ATOM 822 CE1 HIS A 50 3.399 -10.298 9.218 1.00 10.00 C ATOM 823 NE2 HIS A 50 3.166 -10.644 7.938 1.00 10.00 N ATOM 0 H HIS A 50 0.789 -6.069 7.762 1.00 10.00 H new ATOM 0 HA HIS A 50 3.081 -6.071 9.635 1.00 10.00 H new ATOM 0 HB2 HIS A 50 3.123 -6.824 6.684 1.00 10.00 H new ATOM 0 HB3 HIS A 50 4.527 -6.651 7.719 1.00 10.00 H new ATOM 0 HD2 HIS A 50 2.998 -9.360 6.140 1.00 10.00 H new ATOM 0 HE1 HIS A 50 3.461 -10.993 10.043 1.00 10.00 H new ATOM 0 HE2 HIS A 50 3.024 -11.586 7.575 1.00 10.00 H new ATOM 831 N GLN A 51 1.885 -3.664 8.574 1.00 10.00 N ATOM 832 CA GLN A 51 1.682 -2.344 7.985 1.00 10.00 C ATOM 833 C GLN A 51 2.823 -1.345 8.241 1.00 10.00 C ATOM 834 O GLN A 51 3.127 -0.528 7.370 1.00 10.00 O ATOM 835 CB GLN A 51 0.324 -1.863 8.512 1.00 10.00 C ATOM 836 CG GLN A 51 -0.212 -0.591 7.864 1.00 10.00 C ATOM 837 CD GLN A 51 -0.371 -0.699 6.350 1.00 10.00 C ATOM 838 OE1 GLN A 51 -1.406 -1.098 5.832 1.00 10.00 O ATOM 839 NE2 GLN A 51 0.640 -0.347 5.586 1.00 10.00 N ATOM 0 H GLN A 51 1.203 -3.886 9.299 1.00 10.00 H new ATOM 0 HA GLN A 51 1.687 -2.414 6.897 1.00 10.00 H new ATOM 0 HB2 GLN A 51 -0.406 -2.660 8.369 1.00 10.00 H new ATOM 0 HB3 GLN A 51 0.408 -1.697 9.586 1.00 10.00 H new ATOM 0 HG2 GLN A 51 -1.178 -0.347 8.306 1.00 10.00 H new ATOM 0 HG3 GLN A 51 0.461 0.235 8.093 1.00 10.00 H new ATOM 0 HE21 GLN A 51 1.506 -0.013 6.008 1.00 10.00 H new ATOM 0 HE22 GLN A 51 0.558 -0.408 4.571 1.00 10.00 H new ATOM 848 N GLU A 52 3.501 -1.438 9.388 1.00 10.00 N ATOM 849 CA GLU A 52 4.726 -0.692 9.676 1.00 10.00 C ATOM 850 C GLU A 52 5.889 -1.129 8.768 1.00 10.00 C ATOM 851 O GLU A 52 6.607 -0.287 8.232 1.00 10.00 O ATOM 852 CB GLU A 52 5.063 -0.897 11.161 1.00 10.00 C ATOM 853 CG GLU A 52 6.261 -0.052 11.595 1.00 10.00 C ATOM 854 CD GLU A 52 6.499 -0.159 13.114 1.00 10.00 C ATOM 855 OE1 GLU A 52 7.221 -1.084 13.560 1.00 10.00 O ATOM 856 OE2 GLU A 52 5.968 0.686 13.878 1.00 10.00 O ATOM 0 H GLU A 52 3.208 -2.044 10.154 1.00 10.00 H new ATOM 0 HA GLU A 52 4.569 0.367 9.471 1.00 10.00 H new ATOM 0 HB2 GLU A 52 4.196 -0.638 11.769 1.00 10.00 H new ATOM 0 HB3 GLU A 52 5.277 -1.950 11.343 1.00 10.00 H new ATOM 0 HG2 GLU A 52 7.153 -0.380 11.061 1.00 10.00 H new ATOM 0 HG3 GLU A 52 6.092 0.990 11.324 1.00 10.00 H new ATOM 863 N HIS A 53 6.046 -2.437 8.533 1.00 10.00 N ATOM 864 CA HIS A 53 7.072 -2.989 7.642 1.00 10.00 C ATOM 865 C HIS A 53 6.832 -2.643 6.165 1.00 10.00 C ATOM 866 O HIS A 53 7.792 -2.490 5.409 1.00 10.00 O ATOM 867 CB HIS A 53 7.172 -4.505 7.842 1.00 10.00 C ATOM 868 CG HIS A 53 7.553 -4.905 9.247 1.00 10.00 C ATOM 869 ND1 HIS A 53 8.536 -4.329 10.021 1.00 10.00 N ATOM 870 CD2 HIS A 53 6.986 -5.903 9.994 1.00 10.00 C ATOM 871 CE1 HIS A 53 8.562 -4.961 11.206 1.00 10.00 C ATOM 872 NE2 HIS A 53 7.634 -5.936 11.236 1.00 10.00 N ATOM 0 H HIS A 53 5.456 -3.150 8.962 1.00 10.00 H new ATOM 0 HA HIS A 53 8.021 -2.524 7.910 1.00 10.00 H new ATOM 0 HB2 HIS A 53 6.214 -4.960 7.591 1.00 10.00 H new ATOM 0 HB3 HIS A 53 7.908 -4.907 7.146 1.00 10.00 H new ATOM 0 HD1 HIS A 53 9.140 -3.556 9.742 1.00 10.00 H new ATOM 0 HD2 HIS A 53 6.181 -6.551 9.681 1.00 10.00 H new ATOM 0 HE1 HIS A 53 9.232 -4.721 12.019 1.00 10.00 H new ATOM 880 N PHE A 54 5.573 -2.456 5.754 1.00 10.00 N ATOM 881 CA PHE A 54 5.251 -1.840 4.465 1.00 10.00 C ATOM 882 C PHE A 54 5.676 -0.370 4.438 1.00 10.00 C ATOM 883 O PHE A 54 6.391 0.013 3.519 1.00 10.00 O ATOM 884 CB PHE A 54 3.754 -1.987 4.164 1.00 10.00 C ATOM 885 CG PHE A 54 3.348 -1.495 2.786 1.00 10.00 C ATOM 886 CD1 PHE A 54 3.694 -2.244 1.645 1.00 10.00 C ATOM 887 CD2 PHE A 54 2.617 -0.300 2.633 1.00 10.00 C ATOM 888 CE1 PHE A 54 3.310 -1.805 0.366 1.00 10.00 C ATOM 889 CE2 PHE A 54 2.211 0.124 1.354 1.00 10.00 C ATOM 890 CZ PHE A 54 2.561 -0.626 0.219 1.00 10.00 C ATOM 0 H PHE A 54 4.756 -2.725 6.301 1.00 10.00 H new ATOM 0 HA PHE A 54 5.810 -2.359 3.686 1.00 10.00 H new ATOM 0 HB2 PHE A 54 3.476 -3.037 4.260 1.00 10.00 H new ATOM 0 HB3 PHE A 54 3.187 -1.438 4.916 1.00 10.00 H new ATOM 0 HD1 PHE A 54 4.257 -3.159 1.753 1.00 10.00 H new ATOM 0 HD2 PHE A 54 2.367 0.293 3.501 1.00 10.00 H new ATOM 0 HE1 PHE A 54 3.592 -2.376 -0.506 1.00 10.00 H new ATOM 0 HE2 PHE A 54 1.629 1.027 1.245 1.00 10.00 H new ATOM 0 HZ PHE A 54 2.255 -0.297 -0.763 1.00 10.00 H new ATOM 900 N ILE A 55 5.333 0.444 5.448 1.00 10.00 N ATOM 901 CA ILE A 55 5.765 1.857 5.535 1.00 10.00 C ATOM 902 C ILE A 55 7.297 1.999 5.502 1.00 10.00 C ATOM 903 O ILE A 55 7.807 2.874 4.805 1.00 10.00 O ATOM 904 CB ILE A 55 5.086 2.592 6.703 1.00 10.00 C ATOM 905 CG1 ILE A 55 3.589 2.761 6.349 1.00 10.00 C ATOM 906 CG2 ILE A 55 5.742 3.958 6.998 1.00 10.00 C ATOM 907 CD1 ILE A 55 2.732 3.210 7.528 1.00 10.00 C ATOM 0 H ILE A 55 4.749 0.146 6.229 1.00 10.00 H new ATOM 0 HA ILE A 55 5.418 2.366 4.636 1.00 10.00 H new ATOM 0 HB ILE A 55 5.201 2.003 7.613 1.00 10.00 H new ATOM 0 HG12 ILE A 55 3.494 3.489 5.543 1.00 10.00 H new ATOM 0 HG13 ILE A 55 3.204 1.814 5.970 1.00 10.00 H new ATOM 0 HG21 ILE A 55 5.227 4.437 7.830 1.00 10.00 H new ATOM 0 HG22 ILE A 55 6.790 3.810 7.257 1.00 10.00 H new ATOM 0 HG23 ILE A 55 5.673 4.593 6.115 1.00 10.00 H new ATOM 0 HD11 ILE A 55 1.695 3.308 7.207 1.00 10.00 H new ATOM 0 HD12 ILE A 55 2.797 2.471 8.327 1.00 10.00 H new ATOM 0 HD13 ILE A 55 3.091 4.172 7.893 1.00 10.00 H new ATOM 919 N GLN A 56 8.047 1.090 6.138 1.00 10.00 N ATOM 920 CA GLN A 56 9.519 1.015 6.066 1.00 10.00 C ATOM 921 C GLN A 56 10.092 0.805 4.641 1.00 10.00 C ATOM 922 O GLN A 56 11.300 0.945 4.444 1.00 10.00 O ATOM 923 CB GLN A 56 10.033 -0.084 7.017 1.00 10.00 C ATOM 924 CG GLN A 56 9.949 0.321 8.498 1.00 10.00 C ATOM 925 CD GLN A 56 10.416 -0.793 9.439 1.00 10.00 C ATOM 926 OE1 GLN A 56 9.995 -1.942 9.364 1.00 10.00 O ATOM 927 NE2 GLN A 56 11.305 -0.508 10.368 1.00 10.00 N ATOM 0 H GLN A 56 7.641 0.367 6.732 1.00 10.00 H new ATOM 0 HA GLN A 56 9.881 1.995 6.378 1.00 10.00 H new ATOM 0 HB2 GLN A 56 9.453 -0.994 6.861 1.00 10.00 H new ATOM 0 HB3 GLN A 56 11.068 -0.319 6.768 1.00 10.00 H new ATOM 0 HG2 GLN A 56 10.557 1.210 8.663 1.00 10.00 H new ATOM 0 HG3 GLN A 56 8.921 0.589 8.740 1.00 10.00 H new ATOM 0 HE21 GLN A 56 11.670 0.441 10.450 1.00 10.00 H new ATOM 0 HE22 GLN A 56 11.628 -1.236 11.005 1.00 10.00 H new ATOM 936 N MET A 57 9.248 0.509 3.645 1.00 10.00 N ATOM 937 CA MET A 57 9.599 0.338 2.226 1.00 10.00 C ATOM 938 C MET A 57 8.892 1.378 1.339 1.00 10.00 C ATOM 939 O MET A 57 9.524 2.050 0.525 1.00 10.00 O ATOM 940 CB MET A 57 9.214 -1.091 1.803 1.00 10.00 C ATOM 941 CG MET A 57 10.042 -2.149 2.543 1.00 10.00 C ATOM 942 SD MET A 57 9.971 -3.822 1.839 1.00 10.00 S ATOM 943 CE MET A 57 8.188 -4.134 1.931 1.00 10.00 C ATOM 0 H MET A 57 8.251 0.375 3.813 1.00 10.00 H new ATOM 0 HA MET A 57 10.670 0.492 2.098 1.00 10.00 H new ATOM 0 HB2 MET A 57 8.155 -1.255 2.001 1.00 10.00 H new ATOM 0 HB3 MET A 57 9.359 -1.203 0.728 1.00 10.00 H new ATOM 0 HG2 MET A 57 11.082 -1.824 2.562 1.00 10.00 H new ATOM 0 HG3 MET A 57 9.703 -2.193 3.578 1.00 10.00 H new ATOM 0 HE1 MET A 57 7.979 -5.152 1.602 1.00 10.00 H new ATOM 0 HE2 MET A 57 7.849 -4.008 2.959 1.00 10.00 H new ATOM 0 HE3 MET A 57 7.662 -3.430 1.287 1.00 10.00 H new ATOM 953 N LEU A 58 7.588 1.569 1.531 1.00 10.00 N ATOM 954 CA LEU A 58 6.723 2.606 0.967 1.00 10.00 C ATOM 955 C LEU A 58 7.255 4.038 1.158 1.00 10.00 C ATOM 956 O LEU A 58 7.072 4.881 0.281 1.00 10.00 O ATOM 957 CB LEU A 58 5.369 2.310 1.619 1.00 10.00 C ATOM 958 CG LEU A 58 4.181 3.246 1.459 1.00 10.00 C ATOM 959 CD1 LEU A 58 4.234 4.433 2.427 1.00 10.00 C ATOM 960 CD2 LEU A 58 3.930 3.660 0.011 1.00 10.00 C ATOM 0 H LEU A 58 7.061 0.945 2.141 1.00 10.00 H new ATOM 0 HA LEU A 58 6.662 2.573 -0.121 1.00 10.00 H new ATOM 0 HB2 LEU A 58 5.051 1.332 1.256 1.00 10.00 H new ATOM 0 HB3 LEU A 58 5.550 2.210 2.689 1.00 10.00 H new ATOM 0 HG LEU A 58 3.303 2.666 1.744 1.00 10.00 H new ATOM 0 HD11 LEU A 58 3.363 5.069 2.271 1.00 10.00 H new ATOM 0 HD12 LEU A 58 4.235 4.066 3.453 1.00 10.00 H new ATOM 0 HD13 LEU A 58 5.141 5.009 2.247 1.00 10.00 H new ATOM 0 HD21 LEU A 58 3.069 4.327 -0.033 1.00 10.00 H new ATOM 0 HD22 LEU A 58 4.808 4.175 -0.378 1.00 10.00 H new ATOM 0 HD23 LEU A 58 3.733 2.774 -0.592 1.00 10.00 H new