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 46 GLN : amide:sc= 0.00419 X(o=0.72,f=0.37) USER MOD Set 1.2: A 49 GLN : amide:sc= 0.718 X(o=0.72,f=0.37) USER MOD Set 2.1: A 25 ASN : amide:sc=-0.00336 X(o=0.0046,f=0) USER MOD Set 2.2: A 27 SER OG : rot 180:sc= 0.00793 USER MOD Single : A 16 GLN : amide:sc= -1.19! C(o=-1.2!,f=-4!) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 MET CE :methyl 179:sc= 0 (180deg=-0.00168) USER MOD Single : A 20 GLN : amide:sc= 0.965 K(o=0.96,f=-0.35) USER MOD Single : A 23 GLN : amide:sc= 1.19 K(o=1.2,f=-0.14) USER MOD Single : A 24 GLN : amide:sc= 0.819 K(o=0.82,f=0) USER MOD Single : A 34 GLN : amide:sc= 0.183 X(o=0.18,f=0) USER MOD Single : A 35 GLN : amide:sc= 1.19 K(o=1.2,f=-0.28) USER MOD Single : A 40 ASN : amide:sc= 0.195 K(o=0.2,f=-5.1!) USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=-0.087) USER MOD Single : A 45 GLN : amide:sc= -0.125 X(o=-0.12,f=-0.19) USER MOD Single : A 48 SER OG : rot 72:sc= 0.764 USER MOD Single : A 50 HIS : no HE2:sc= 0.788 K(o=0.79,f=-2.9!) USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 53 HIS : no HE2:sc= 0.115 K(o=0.11,f=-2.5!) USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 228 N PHE A 15 4.665 -2.604 -7.832 1.00 10.00 N ATOM 229 CA PHE A 15 5.456 -2.227 -6.646 1.00 10.00 C ATOM 230 C PHE A 15 6.506 -1.152 -6.977 1.00 10.00 C ATOM 231 O PHE A 15 6.847 -0.298 -6.156 1.00 10.00 O ATOM 232 CB PHE A 15 6.131 -3.490 -6.091 1.00 10.00 C ATOM 233 CG PHE A 15 7.037 -3.232 -4.902 1.00 10.00 C ATOM 234 CD1 PHE A 15 6.489 -3.105 -3.614 1.00 10.00 C ATOM 235 CD2 PHE A 15 8.424 -3.079 -5.091 1.00 10.00 C ATOM 236 CE1 PHE A 15 7.324 -2.824 -2.518 1.00 10.00 C ATOM 237 CE2 PHE A 15 9.256 -2.775 -3.999 1.00 10.00 C ATOM 238 CZ PHE A 15 8.702 -2.635 -2.715 1.00 10.00 C ATOM 0 HA PHE A 15 4.791 -1.796 -5.898 1.00 10.00 H new ATOM 0 HB2 PHE A 15 5.360 -4.204 -5.800 1.00 10.00 H new ATOM 0 HB3 PHE A 15 6.714 -3.957 -6.885 1.00 10.00 H new ATOM 0 HD1 PHE A 15 5.426 -3.223 -3.466 1.00 10.00 H new ATOM 0 HD2 PHE A 15 8.850 -3.195 -6.077 1.00 10.00 H new ATOM 0 HE1 PHE A 15 6.906 -2.753 -1.525 1.00 10.00 H new ATOM 0 HE2 PHE A 15 10.318 -2.649 -4.147 1.00 10.00 H new ATOM 0 HZ PHE A 15 9.337 -2.382 -1.879 1.00 10.00 H new ATOM 248 N GLN A 16 6.966 -1.182 -8.227 1.00 10.00 N ATOM 249 CA GLN A 16 7.886 -0.249 -8.874 1.00 10.00 C ATOM 250 C GLN A 16 7.319 1.180 -8.994 1.00 10.00 C ATOM 251 O GLN A 16 8.084 2.132 -9.155 1.00 10.00 O ATOM 252 CB GLN A 16 8.176 -0.795 -10.287 1.00 10.00 C ATOM 253 CG GLN A 16 8.875 -2.171 -10.336 1.00 10.00 C ATOM 254 CD GLN A 16 7.948 -3.344 -10.003 1.00 10.00 C ATOM 255 OE1 GLN A 16 6.744 -3.308 -10.222 1.00 10.00 O ATOM 256 NE2 GLN A 16 8.441 -4.399 -9.398 1.00 10.00 N ATOM 0 H GLN A 16 6.680 -1.923 -8.867 1.00 10.00 H new ATOM 0 HA GLN A 16 8.785 -0.176 -8.262 1.00 10.00 H new ATOM 0 HB2 GLN A 16 7.234 -0.866 -10.831 1.00 10.00 H new ATOM 0 HB3 GLN A 16 8.797 -0.072 -10.817 1.00 10.00 H new ATOM 0 HG2 GLN A 16 9.293 -2.321 -11.331 1.00 10.00 H new ATOM 0 HG3 GLN A 16 9.711 -2.169 -9.636 1.00 10.00 H new ATOM 0 HE21 GLN A 16 9.441 -4.455 -9.203 1.00 10.00 H new ATOM 0 HE22 GLN A 16 7.824 -5.163 -9.122 1.00 10.00 H new ATOM 265 N GLN A 17 5.990 1.339 -8.930 1.00 10.00 N ATOM 266 CA GLN A 17 5.280 2.574 -9.284 1.00 10.00 C ATOM 267 C GLN A 17 4.414 3.108 -8.139 1.00 10.00 C ATOM 268 O GLN A 17 4.465 4.304 -7.861 1.00 10.00 O ATOM 269 CB GLN A 17 4.407 2.323 -10.527 1.00 10.00 C ATOM 270 CG GLN A 17 5.223 1.938 -11.773 1.00 10.00 C ATOM 271 CD GLN A 17 4.331 1.747 -13.000 1.00 10.00 C ATOM 272 OE1 GLN A 17 3.452 0.894 -13.039 1.00 10.00 O ATOM 273 NE2 GLN A 17 4.513 2.521 -14.050 1.00 10.00 N ATOM 0 H GLN A 17 5.365 0.594 -8.623 1.00 10.00 H new ATOM 0 HA GLN A 17 6.032 3.334 -9.494 1.00 10.00 H new ATOM 0 HB2 GLN A 17 3.694 1.528 -10.308 1.00 10.00 H new ATOM 0 HB3 GLN A 17 3.827 3.220 -10.743 1.00 10.00 H new ATOM 0 HG2 GLN A 17 5.961 2.713 -11.978 1.00 10.00 H new ATOM 0 HG3 GLN A 17 5.773 1.018 -11.577 1.00 10.00 H new ATOM 0 HE21 GLN A 17 5.240 3.237 -14.036 1.00 10.00 H new ATOM 0 HE22 GLN A 17 3.927 2.405 -14.877 1.00 10.00 H new ATOM 282 N MET A 18 3.663 2.260 -7.428 1.00 10.00 N ATOM 283 CA MET A 18 2.702 2.695 -6.410 1.00 10.00 C ATOM 284 C MET A 18 3.326 3.521 -5.273 1.00 10.00 C ATOM 285 O MET A 18 2.719 4.478 -4.800 1.00 10.00 O ATOM 286 CB MET A 18 1.932 1.470 -5.897 1.00 10.00 C ATOM 287 CG MET A 18 2.792 0.461 -5.109 1.00 10.00 C ATOM 288 SD MET A 18 1.922 -0.943 -4.348 1.00 10.00 S ATOM 289 CE MET A 18 1.312 -1.837 -5.803 1.00 10.00 C ATOM 0 H MET A 18 3.705 1.247 -7.544 1.00 10.00 H new ATOM 0 HA MET A 18 2.006 3.388 -6.882 1.00 10.00 H new ATOM 0 HB2 MET A 18 1.116 1.810 -5.259 1.00 10.00 H new ATOM 0 HB3 MET A 18 1.480 0.958 -6.747 1.00 10.00 H new ATOM 0 HG2 MET A 18 3.552 0.065 -5.782 1.00 10.00 H new ATOM 0 HG3 MET A 18 3.315 1.003 -4.321 1.00 10.00 H new ATOM 0 HE1 MET A 18 0.775 -2.730 -5.483 1.00 10.00 H new ATOM 0 HE2 MET A 18 0.640 -1.193 -6.370 1.00 10.00 H new ATOM 0 HE3 MET A 18 2.154 -2.126 -6.432 1.00 10.00 H new ATOM 299 N ARG A 19 4.569 3.221 -4.879 1.00 10.00 N ATOM 300 CA ARG A 19 5.281 3.931 -3.794 1.00 10.00 C ATOM 301 C ARG A 19 5.752 5.326 -4.221 1.00 10.00 C ATOM 302 O ARG A 19 5.807 6.231 -3.390 1.00 10.00 O ATOM 303 CB ARG A 19 6.453 3.076 -3.271 1.00 10.00 C ATOM 304 CG ARG A 19 6.071 1.586 -3.135 1.00 10.00 C ATOM 305 CD ARG A 19 6.970 0.731 -2.231 1.00 10.00 C ATOM 306 NE ARG A 19 8.393 1.122 -2.226 1.00 10.00 N ATOM 307 CZ ARG A 19 9.282 1.013 -3.196 1.00 10.00 C ATOM 308 NH1 ARG A 19 9.000 0.567 -4.387 1.00 10.00 N ATOM 309 NH2 ARG A 19 10.511 1.373 -2.966 1.00 10.00 N ATOM 0 H ARG A 19 5.119 2.474 -5.303 1.00 10.00 H new ATOM 0 HA ARG A 19 4.572 4.082 -2.980 1.00 10.00 H new ATOM 0 HB2 ARG A 19 7.301 3.172 -3.949 1.00 10.00 H new ATOM 0 HB3 ARG A 19 6.775 3.457 -2.302 1.00 10.00 H new ATOM 0 HG2 ARG A 19 5.051 1.528 -2.756 1.00 10.00 H new ATOM 0 HG3 ARG A 19 6.066 1.142 -4.131 1.00 10.00 H new ATOM 0 HD2 ARG A 19 6.590 0.783 -1.211 1.00 10.00 H new ATOM 0 HD3 ARG A 19 6.895 -0.310 -2.547 1.00 10.00 H new ATOM 0 HE ARG A 19 8.736 1.531 -1.357 1.00 10.00 H new ATOM 0 HH11 ARG A 19 8.048 0.279 -4.611 1.00 10.00 H new ATOM 0 HH12 ARG A 19 9.732 0.506 -5.095 1.00 10.00 H new ATOM 0 HH21 ARG A 19 10.774 1.732 -2.048 1.00 10.00 H new ATOM 0 HH22 ARG A 19 11.212 1.296 -3.703 1.00 10.00 H new ATOM 323 N GLN A 20 5.986 5.532 -5.523 1.00 10.00 N ATOM 324 CA GLN A 20 6.247 6.857 -6.105 1.00 10.00 C ATOM 325 C GLN A 20 5.043 7.793 -5.933 1.00 10.00 C ATOM 326 O GLN A 20 5.213 9.003 -5.788 1.00 10.00 O ATOM 327 CB GLN A 20 6.561 6.771 -7.610 1.00 10.00 C ATOM 328 CG GLN A 20 7.694 5.798 -7.988 1.00 10.00 C ATOM 329 CD GLN A 20 8.097 5.900 -9.462 1.00 10.00 C ATOM 330 OE1 GLN A 20 8.150 6.968 -10.060 1.00 10.00 O ATOM 331 NE2 GLN A 20 8.408 4.802 -10.118 1.00 10.00 N ATOM 0 H GLN A 20 6.000 4.778 -6.209 1.00 10.00 H new ATOM 0 HA GLN A 20 7.111 7.252 -5.570 1.00 10.00 H new ATOM 0 HB2 GLN A 20 5.655 6.472 -8.137 1.00 10.00 H new ATOM 0 HB3 GLN A 20 6.824 7.767 -7.968 1.00 10.00 H new ATOM 0 HG2 GLN A 20 8.564 6.000 -7.363 1.00 10.00 H new ATOM 0 HG3 GLN A 20 7.377 4.778 -7.772 1.00 10.00 H new ATOM 0 HE21 GLN A 20 8.373 3.899 -9.646 1.00 10.00 H new ATOM 0 HE22 GLN A 20 8.684 4.855 -11.098 1.00 10.00 H new ATOM 340 N ILE A 21 3.825 7.240 -5.945 1.00 10.00 N ATOM 341 CA ILE A 21 2.577 7.987 -5.765 1.00 10.00 C ATOM 342 C ILE A 21 2.468 8.480 -4.317 1.00 10.00 C ATOM 343 O ILE A 21 2.207 9.655 -4.061 1.00 10.00 O ATOM 344 CB ILE A 21 1.343 7.117 -6.125 1.00 10.00 C ATOM 345 CG1 ILE A 21 1.568 6.330 -7.435 1.00 10.00 C ATOM 346 CG2 ILE A 21 0.104 8.022 -6.217 1.00 10.00 C ATOM 347 CD1 ILE A 21 0.382 5.476 -7.898 1.00 10.00 C ATOM 0 H ILE A 21 3.677 6.240 -6.083 1.00 10.00 H new ATOM 0 HA ILE A 21 2.594 8.843 -6.439 1.00 10.00 H new ATOM 0 HB ILE A 21 1.187 6.375 -5.342 1.00 10.00 H new ATOM 0 HG12 ILE A 21 1.816 7.037 -8.226 1.00 10.00 H new ATOM 0 HG13 ILE A 21 2.434 5.680 -7.305 1.00 10.00 H new ATOM 0 HG21 ILE A 21 -0.769 7.420 -6.470 1.00 10.00 H new ATOM 0 HG22 ILE A 21 -0.060 8.513 -5.258 1.00 10.00 H new ATOM 0 HG23 ILE A 21 0.260 8.776 -6.989 1.00 10.00 H new ATOM 0 HD11 ILE A 21 0.642 4.965 -8.825 1.00 10.00 H new ATOM 0 HD12 ILE A 21 0.143 4.739 -7.132 1.00 10.00 H new ATOM 0 HD13 ILE A 21 -0.484 6.117 -8.067 1.00 10.00 H new ATOM 359 N ILE A 22 2.722 7.582 -3.360 1.00 10.00 N ATOM 360 CA ILE A 22 2.552 7.836 -1.916 1.00 10.00 C ATOM 361 C ILE A 22 3.588 8.847 -1.401 1.00 10.00 C ATOM 362 O ILE A 22 3.287 9.673 -0.542 1.00 10.00 O ATOM 363 CB ILE A 22 2.596 6.505 -1.126 1.00 10.00 C ATOM 364 CG1 ILE A 22 1.566 5.463 -1.628 1.00 10.00 C ATOM 365 CG2 ILE A 22 2.366 6.714 0.382 1.00 10.00 C ATOM 366 CD1 ILE A 22 0.169 6.013 -1.941 1.00 10.00 C ATOM 0 H ILE A 22 3.057 6.641 -3.565 1.00 10.00 H new ATOM 0 HA ILE A 22 1.571 8.284 -1.757 1.00 10.00 H new ATOM 0 HB ILE A 22 3.601 6.120 -1.299 1.00 10.00 H new ATOM 0 HG12 ILE A 22 1.962 4.991 -2.528 1.00 10.00 H new ATOM 0 HG13 ILE A 22 1.469 4.681 -0.874 1.00 10.00 H new ATOM 0 HG21 ILE A 22 2.406 5.752 0.893 1.00 10.00 H new ATOM 0 HG22 ILE A 22 3.140 7.369 0.781 1.00 10.00 H new ATOM 0 HG23 ILE A 22 1.388 7.169 0.541 1.00 10.00 H new ATOM 0 HD11 ILE A 22 -0.473 5.202 -2.284 1.00 10.00 H new ATOM 0 HD12 ILE A 22 -0.257 6.457 -1.041 1.00 10.00 H new ATOM 0 HD13 ILE A 22 0.243 6.772 -2.720 1.00 10.00 H new ATOM 378 N GLN A 23 4.780 8.856 -1.999 1.00 10.00 N ATOM 379 CA GLN A 23 5.844 9.842 -1.769 1.00 10.00 C ATOM 380 C GLN A 23 5.538 11.268 -2.296 1.00 10.00 C ATOM 381 O GLN A 23 6.366 12.169 -2.139 1.00 10.00 O ATOM 382 CB GLN A 23 7.143 9.260 -2.352 1.00 10.00 C ATOM 383 CG GLN A 23 7.714 8.203 -1.389 1.00 10.00 C ATOM 384 CD GLN A 23 9.039 7.589 -1.836 1.00 10.00 C ATOM 385 OE1 GLN A 23 9.877 8.198 -2.490 1.00 10.00 O ATOM 386 NE2 GLN A 23 9.291 6.357 -1.458 1.00 10.00 N ATOM 0 H GLN A 23 5.044 8.149 -2.685 1.00 10.00 H new ATOM 0 HA GLN A 23 5.939 10.002 -0.695 1.00 10.00 H new ATOM 0 HB2 GLN A 23 6.947 8.811 -3.326 1.00 10.00 H new ATOM 0 HB3 GLN A 23 7.872 10.055 -2.508 1.00 10.00 H new ATOM 0 HG2 GLN A 23 7.852 8.660 -0.409 1.00 10.00 H new ATOM 0 HG3 GLN A 23 6.981 7.406 -1.269 1.00 10.00 H new ATOM 0 HE21 GLN A 23 8.601 5.840 -0.913 1.00 10.00 H new ATOM 0 HE22 GLN A 23 10.176 5.917 -1.709 1.00 10.00 H new ATOM 395 N GLN A 24 4.354 11.501 -2.877 1.00 10.00 N ATOM 396 CA GLN A 24 3.869 12.814 -3.356 1.00 10.00 C ATOM 397 C GLN A 24 2.461 13.124 -2.823 1.00 10.00 C ATOM 398 O GLN A 24 2.152 14.264 -2.473 1.00 10.00 O ATOM 399 CB GLN A 24 3.832 12.842 -4.894 1.00 10.00 C ATOM 400 CG GLN A 24 5.169 12.455 -5.527 1.00 10.00 C ATOM 401 CD GLN A 24 5.094 12.412 -7.052 1.00 10.00 C ATOM 402 OE1 GLN A 24 5.017 13.426 -7.735 1.00 10.00 O ATOM 403 NE2 GLN A 24 5.112 11.236 -7.643 1.00 10.00 N ATOM 0 H GLN A 24 3.677 10.755 -3.035 1.00 10.00 H new ATOM 0 HA GLN A 24 4.561 13.569 -2.984 1.00 10.00 H new ATOM 0 HB2 GLN A 24 3.058 12.161 -5.247 1.00 10.00 H new ATOM 0 HB3 GLN A 24 3.553 13.841 -5.228 1.00 10.00 H new ATOM 0 HG2 GLN A 24 5.934 13.170 -5.222 1.00 10.00 H new ATOM 0 HG3 GLN A 24 5.478 11.479 -5.152 1.00 10.00 H new ATOM 0 HE21 GLN A 24 5.176 10.385 -7.084 1.00 10.00 H new ATOM 0 HE22 GLN A 24 5.062 11.175 -8.660 1.00 10.00 H new ATOM 412 N ASN A 25 1.635 12.083 -2.711 1.00 10.00 N ATOM 413 CA ASN A 25 0.288 12.097 -2.138 1.00 10.00 C ATOM 414 C ASN A 25 0.105 10.961 -1.108 1.00 10.00 C ATOM 415 O ASN A 25 -0.498 9.929 -1.419 1.00 10.00 O ATOM 416 CB ASN A 25 -0.767 12.075 -3.263 1.00 10.00 C ATOM 417 CG ASN A 25 -1.118 13.475 -3.728 1.00 10.00 C ATOM 418 OD1 ASN A 25 -0.754 13.919 -4.808 1.00 10.00 O ATOM 419 ND2 ASN A 25 -1.839 14.213 -2.911 1.00 10.00 N ATOM 0 H ASN A 25 1.903 11.154 -3.036 1.00 10.00 H new ATOM 0 HA ASN A 25 0.144 13.024 -1.584 1.00 10.00 H new ATOM 0 HB2 ASN A 25 -0.389 11.495 -4.105 1.00 10.00 H new ATOM 0 HB3 ASN A 25 -1.667 11.573 -2.909 1.00 10.00 H new ATOM 0 HD21 ASN A 25 -2.098 15.163 -3.177 1.00 10.00 H new ATOM 0 HD22 ASN A 25 -2.138 13.835 -2.012 1.00 10.00 H new ATOM 426 N PRO A 26 0.585 11.137 0.140 1.00 10.00 N ATOM 427 CA PRO A 26 0.360 10.173 1.222 1.00 10.00 C ATOM 428 C PRO A 26 -1.125 10.032 1.598 1.00 10.00 C ATOM 429 O PRO A 26 -1.540 8.993 2.110 1.00 10.00 O ATOM 430 CB PRO A 26 1.213 10.670 2.392 1.00 10.00 C ATOM 431 CG PRO A 26 1.306 12.174 2.153 1.00 10.00 C ATOM 432 CD PRO A 26 1.348 12.278 0.634 1.00 10.00 C ATOM 0 HA PRO A 26 0.648 9.167 0.916 1.00 10.00 H new ATOM 0 HB2 PRO A 26 0.748 10.444 3.352 1.00 10.00 H new ATOM 0 HB3 PRO A 26 2.198 10.203 2.397 1.00 10.00 H new ATOM 0 HG2 PRO A 26 0.449 12.703 2.570 1.00 10.00 H new ATOM 0 HG3 PRO A 26 2.198 12.601 2.612 1.00 10.00 H new ATOM 0 HD2 PRO A 26 0.913 13.217 0.294 1.00 10.00 H new ATOM 0 HD3 PRO A 26 2.374 12.251 0.268 1.00 10.00 H new ATOM 440 N SER A 27 -1.951 11.030 1.262 1.00 10.00 N ATOM 441 CA SER A 27 -3.420 10.979 1.306 1.00 10.00 C ATOM 442 C SER A 27 -4.047 9.847 0.473 1.00 10.00 C ATOM 443 O SER A 27 -5.191 9.467 0.731 1.00 10.00 O ATOM 444 CB SER A 27 -3.988 12.330 0.856 1.00 10.00 C ATOM 445 OG SER A 27 -3.453 12.725 -0.404 1.00 10.00 O ATOM 0 H SER A 27 -1.602 11.932 0.939 1.00 10.00 H new ATOM 0 HA SER A 27 -3.685 10.763 2.341 1.00 10.00 H new ATOM 0 HB2 SER A 27 -5.074 12.265 0.788 1.00 10.00 H new ATOM 0 HB3 SER A 27 -3.760 13.089 1.604 1.00 10.00 H new ATOM 0 HG SER A 27 -3.835 13.589 -0.665 1.00 10.00 H new ATOM 451 N LEU A 28 -3.308 9.268 -0.484 1.00 10.00 N ATOM 452 CA LEU A 28 -3.746 8.142 -1.319 1.00 10.00 C ATOM 453 C LEU A 28 -3.164 6.783 -0.884 1.00 10.00 C ATOM 454 O LEU A 28 -3.419 5.781 -1.548 1.00 10.00 O ATOM 455 CB LEU A 28 -3.445 8.436 -2.800 1.00 10.00 C ATOM 456 CG LEU A 28 -4.149 9.676 -3.385 1.00 10.00 C ATOM 457 CD1 LEU A 28 -3.893 9.707 -4.891 1.00 10.00 C ATOM 458 CD2 LEU A 28 -5.665 9.683 -3.176 1.00 10.00 C ATOM 0 H LEU A 28 -2.362 9.580 -0.704 1.00 10.00 H new ATOM 0 HA LEU A 28 -4.823 8.048 -1.182 1.00 10.00 H new ATOM 0 HB2 LEU A 28 -2.369 8.562 -2.916 1.00 10.00 H new ATOM 0 HB3 LEU A 28 -3.730 7.565 -3.391 1.00 10.00 H new ATOM 0 HG LEU A 28 -3.742 10.542 -2.863 1.00 10.00 H new ATOM 0 HD11 LEU A 28 -4.383 10.578 -5.326 1.00 10.00 H new ATOM 0 HD12 LEU A 28 -2.820 9.764 -5.077 1.00 10.00 H new ATOM 0 HD13 LEU A 28 -4.292 8.801 -5.347 1.00 10.00 H new ATOM 0 HD21 LEU A 28 -6.089 10.586 -3.615 1.00 10.00 H new ATOM 0 HD22 LEU A 28 -6.102 8.807 -3.655 1.00 10.00 H new ATOM 0 HD23 LEU A 28 -5.885 9.660 -2.109 1.00 10.00 H new ATOM 470 N LEU A 29 -2.442 6.700 0.239 1.00 10.00 N ATOM 471 CA LEU A 29 -2.095 5.415 0.865 1.00 10.00 C ATOM 472 C LEU A 29 -3.341 4.551 1.167 1.00 10.00 C ATOM 473 O LEU A 29 -3.390 3.410 0.701 1.00 10.00 O ATOM 474 CB LEU A 29 -1.205 5.673 2.095 1.00 10.00 C ATOM 475 CG LEU A 29 -0.818 4.419 2.899 1.00 10.00 C ATOM 476 CD1 LEU A 29 -0.151 3.353 2.032 1.00 10.00 C ATOM 477 CD2 LEU A 29 0.146 4.799 4.021 1.00 10.00 C ATOM 0 H LEU A 29 -2.083 7.514 0.738 1.00 10.00 H new ATOM 0 HA LEU A 29 -1.519 4.816 0.159 1.00 10.00 H new ATOM 0 HB2 LEU A 29 -0.292 6.170 1.765 1.00 10.00 H new ATOM 0 HB3 LEU A 29 -1.722 6.365 2.759 1.00 10.00 H new ATOM 0 HG LEU A 29 -1.742 4.005 3.301 1.00 10.00 H new ATOM 0 HD11 LEU A 29 0.102 2.490 2.647 1.00 10.00 H new ATOM 0 HD12 LEU A 29 -0.835 3.047 1.241 1.00 10.00 H new ATOM 0 HD13 LEU A 29 0.757 3.761 1.588 1.00 10.00 H new ATOM 0 HD21 LEU A 29 0.416 3.907 4.586 1.00 10.00 H new ATOM 0 HD22 LEU A 29 1.045 5.244 3.594 1.00 10.00 H new ATOM 0 HD23 LEU A 29 -0.334 5.518 4.685 1.00 10.00 H new ATOM 489 N PRO A 30 -4.394 5.077 1.831 1.00 10.00 N ATOM 490 CA PRO A 30 -5.685 4.396 1.961 1.00 10.00 C ATOM 491 C PRO A 30 -6.252 3.878 0.642 1.00 10.00 C ATOM 492 O PRO A 30 -6.749 2.757 0.546 1.00 10.00 O ATOM 493 CB PRO A 30 -6.644 5.444 2.533 1.00 10.00 C ATOM 494 CG PRO A 30 -5.775 6.512 3.178 1.00 10.00 C ATOM 495 CD PRO A 30 -4.373 6.308 2.610 1.00 10.00 C ATOM 0 HA PRO A 30 -5.558 3.516 2.591 1.00 10.00 H new ATOM 0 HB2 PRO A 30 -7.266 5.872 1.747 1.00 10.00 H new ATOM 0 HB3 PRO A 30 -7.317 4.997 3.264 1.00 10.00 H new ATOM 0 HG2 PRO A 30 -6.148 7.510 2.949 1.00 10.00 H new ATOM 0 HG3 PRO A 30 -5.775 6.413 4.263 1.00 10.00 H new ATOM 0 HD2 PRO A 30 -4.085 7.153 1.985 1.00 10.00 H new ATOM 0 HD3 PRO A 30 -3.639 6.242 3.413 1.00 10.00 H new ATOM 503 N ALA A 31 -6.179 4.724 -0.379 1.00 10.00 N ATOM 504 CA ALA A 31 -6.655 4.455 -1.727 1.00 10.00 C ATOM 505 C ALA A 31 -5.790 3.434 -2.501 1.00 10.00 C ATOM 506 O ALA A 31 -6.246 2.899 -3.513 1.00 10.00 O ATOM 507 CB ALA A 31 -6.753 5.809 -2.436 1.00 10.00 C ATOM 0 H ALA A 31 -5.770 5.653 -0.284 1.00 10.00 H new ATOM 0 HA ALA A 31 -7.630 3.971 -1.683 1.00 10.00 H new ATOM 0 HB1 ALA A 31 -7.108 5.661 -3.456 1.00 10.00 H new ATOM 0 HB2 ALA A 31 -7.451 6.451 -1.899 1.00 10.00 H new ATOM 0 HB3 ALA A 31 -5.770 6.280 -2.458 1.00 10.00 H new ATOM 513 N LEU A 32 -4.581 3.108 -2.017 1.00 10.00 N ATOM 514 CA LEU A 32 -3.698 2.096 -2.609 1.00 10.00 C ATOM 515 C LEU A 32 -3.868 0.761 -1.887 1.00 10.00 C ATOM 516 O LEU A 32 -3.942 -0.281 -2.527 1.00 10.00 O ATOM 517 CB LEU A 32 -2.250 2.594 -2.508 1.00 10.00 C ATOM 518 CG LEU A 32 -1.177 1.586 -2.950 1.00 10.00 C ATOM 519 CD1 LEU A 32 -1.384 1.112 -4.390 1.00 10.00 C ATOM 520 CD2 LEU A 32 0.197 2.239 -2.798 1.00 10.00 C ATOM 0 H LEU A 32 -4.184 3.550 -1.188 1.00 10.00 H new ATOM 0 HA LEU A 32 -3.955 1.940 -3.657 1.00 10.00 H new ATOM 0 HB2 LEU A 32 -2.150 3.495 -3.113 1.00 10.00 H new ATOM 0 HB3 LEU A 32 -2.053 2.880 -1.475 1.00 10.00 H new ATOM 0 HG LEU A 32 -1.252 0.702 -2.316 1.00 10.00 H new ATOM 0 HD11 LEU A 32 -0.601 0.402 -4.655 1.00 10.00 H new ATOM 0 HD12 LEU A 32 -2.357 0.629 -4.478 1.00 10.00 H new ATOM 0 HD13 LEU A 32 -1.341 1.967 -5.064 1.00 10.00 H new ATOM 0 HD21 LEU A 32 0.970 1.536 -3.108 1.00 10.00 H new ATOM 0 HD22 LEU A 32 0.247 3.131 -3.422 1.00 10.00 H new ATOM 0 HD23 LEU A 32 0.355 2.516 -1.756 1.00 10.00 H new ATOM 532 N LEU A 33 -4.028 0.787 -0.565 1.00 10.00 N ATOM 533 CA LEU A 33 -4.432 -0.376 0.222 1.00 10.00 C ATOM 534 C LEU A 33 -5.784 -0.918 -0.275 1.00 10.00 C ATOM 535 O LEU A 33 -5.908 -2.106 -0.566 1.00 10.00 O ATOM 536 CB LEU A 33 -4.466 0.044 1.699 1.00 10.00 C ATOM 537 CG LEU A 33 -3.067 0.374 2.261 1.00 10.00 C ATOM 538 CD1 LEU A 33 -3.204 1.363 3.414 1.00 10.00 C ATOM 539 CD2 LEU A 33 -2.343 -0.883 2.746 1.00 10.00 C ATOM 0 H LEU A 33 -3.879 1.626 -0.004 1.00 10.00 H new ATOM 0 HA LEU A 33 -3.720 -1.194 0.108 1.00 10.00 H new ATOM 0 HB2 LEU A 33 -5.111 0.916 1.809 1.00 10.00 H new ATOM 0 HB3 LEU A 33 -4.910 -0.758 2.290 1.00 10.00 H new ATOM 0 HG LEU A 33 -2.475 0.813 1.458 1.00 10.00 H new ATOM 0 HD11 LEU A 33 -2.217 1.597 3.812 1.00 10.00 H new ATOM 0 HD12 LEU A 33 -3.677 2.277 3.055 1.00 10.00 H new ATOM 0 HD13 LEU A 33 -3.817 0.922 4.200 1.00 10.00 H new ATOM 0 HD21 LEU A 33 -1.362 -0.611 3.135 1.00 10.00 H new ATOM 0 HD22 LEU A 33 -2.927 -1.358 3.535 1.00 10.00 H new ATOM 0 HD23 LEU A 33 -2.224 -1.578 1.915 1.00 10.00 H new ATOM 551 N GLN A 34 -6.769 -0.042 -0.503 1.00 10.00 N ATOM 552 CA GLN A 34 -8.046 -0.419 -1.123 1.00 10.00 C ATOM 553 C GLN A 34 -7.910 -0.884 -2.587 1.00 10.00 C ATOM 554 O GLN A 34 -8.775 -1.621 -3.064 1.00 10.00 O ATOM 555 CB GLN A 34 -9.038 0.749 -1.013 1.00 10.00 C ATOM 556 CG GLN A 34 -9.544 0.919 0.429 1.00 10.00 C ATOM 557 CD GLN A 34 -10.337 2.211 0.595 1.00 10.00 C ATOM 558 OE1 GLN A 34 -11.562 2.245 0.550 1.00 10.00 O ATOM 559 NE2 GLN A 34 -9.662 3.324 0.786 1.00 10.00 N ATOM 0 H GLN A 34 -6.704 0.947 -0.264 1.00 10.00 H new ATOM 0 HA GLN A 34 -8.422 -1.282 -0.573 1.00 10.00 H new ATOM 0 HB2 GLN A 34 -8.557 1.670 -1.343 1.00 10.00 H new ATOM 0 HB3 GLN A 34 -9.883 0.575 -1.679 1.00 10.00 H new ATOM 0 HG2 GLN A 34 -10.171 0.069 0.698 1.00 10.00 H new ATOM 0 HG3 GLN A 34 -8.697 0.920 1.115 1.00 10.00 H new ATOM 0 HE21 GLN A 34 -8.643 3.302 0.824 1.00 10.00 H new ATOM 0 HE22 GLN A 34 -10.158 4.209 0.896 1.00 10.00 H new ATOM 568 N GLN A 35 -6.834 -0.517 -3.297 1.00 10.00 N ATOM 569 CA GLN A 35 -6.566 -0.997 -4.658 1.00 10.00 C ATOM 570 C GLN A 35 -5.907 -2.385 -4.641 1.00 10.00 C ATOM 571 O GLN A 35 -6.305 -3.266 -5.406 1.00 10.00 O ATOM 572 CB GLN A 35 -5.731 0.063 -5.400 1.00 10.00 C ATOM 573 CG GLN A 35 -5.171 -0.435 -6.733 1.00 10.00 C ATOM 574 CD GLN A 35 -4.427 0.629 -7.542 1.00 10.00 C ATOM 575 OE1 GLN A 35 -4.616 1.833 -7.409 1.00 10.00 O ATOM 576 NE2 GLN A 35 -3.541 0.217 -8.422 1.00 10.00 N ATOM 0 H GLN A 35 -6.124 0.123 -2.942 1.00 10.00 H new ATOM 0 HA GLN A 35 -7.502 -1.130 -5.200 1.00 10.00 H new ATOM 0 HB2 GLN A 35 -6.349 0.943 -5.579 1.00 10.00 H new ATOM 0 HB3 GLN A 35 -4.906 0.378 -4.762 1.00 10.00 H new ATOM 0 HG2 GLN A 35 -4.494 -1.267 -6.541 1.00 10.00 H new ATOM 0 HG3 GLN A 35 -5.992 -0.824 -7.335 1.00 10.00 H new ATOM 0 HE21 GLN A 35 -3.371 -0.781 -8.546 1.00 10.00 H new ATOM 0 HE22 GLN A 35 -3.024 0.896 -8.981 1.00 10.00 H new ATOM 585 N ILE A 36 -4.971 -2.634 -3.719 1.00 10.00 N ATOM 586 CA ILE A 36 -4.448 -3.979 -3.441 1.00 10.00 C ATOM 587 C ILE A 36 -5.599 -4.896 -2.999 1.00 10.00 C ATOM 588 O ILE A 36 -5.674 -6.028 -3.456 1.00 10.00 O ATOM 589 CB ILE A 36 -3.303 -3.943 -2.413 1.00 10.00 C ATOM 590 CG1 ILE A 36 -2.122 -3.080 -2.919 1.00 10.00 C ATOM 591 CG2 ILE A 36 -2.800 -5.381 -2.137 1.00 10.00 C ATOM 592 CD1 ILE A 36 -1.258 -2.565 -1.766 1.00 10.00 C ATOM 0 H ILE A 36 -4.552 -1.906 -3.141 1.00 10.00 H new ATOM 0 HA ILE A 36 -4.017 -4.387 -4.355 1.00 10.00 H new ATOM 0 HB ILE A 36 -3.690 -3.500 -1.495 1.00 10.00 H new ATOM 0 HG12 ILE A 36 -1.507 -3.669 -3.599 1.00 10.00 H new ATOM 0 HG13 ILE A 36 -2.508 -2.235 -3.489 1.00 10.00 H new ATOM 0 HG21 ILE A 36 -1.990 -5.349 -1.409 1.00 10.00 H new ATOM 0 HG22 ILE A 36 -3.619 -5.983 -1.743 1.00 10.00 H new ATOM 0 HG23 ILE A 36 -2.437 -5.824 -3.065 1.00 10.00 H new ATOM 0 HD11 ILE A 36 -0.440 -1.964 -2.164 1.00 10.00 H new ATOM 0 HD12 ILE A 36 -1.867 -1.954 -1.100 1.00 10.00 H new ATOM 0 HD13 ILE A 36 -0.850 -3.410 -1.211 1.00 10.00 H new ATOM 604 N GLY A 37 -6.578 -4.397 -2.238 1.00 10.00 N ATOM 605 CA GLY A 37 -7.831 -5.097 -1.924 1.00 10.00 C ATOM 606 C GLY A 37 -8.734 -5.455 -3.121 1.00 10.00 C ATOM 607 O GLY A 37 -9.803 -6.033 -2.914 1.00 10.00 O ATOM 0 H GLY A 37 -6.521 -3.472 -1.812 1.00 10.00 H new ATOM 0 HA2 GLY A 37 -7.585 -6.017 -1.394 1.00 10.00 H new ATOM 0 HA3 GLY A 37 -8.406 -4.477 -1.236 1.00 10.00 H new ATOM 611 N ARG A 38 -8.333 -5.144 -4.364 1.00 10.00 N ATOM 612 CA ARG A 38 -8.982 -5.569 -5.617 1.00 10.00 C ATOM 613 C ARG A 38 -8.031 -6.310 -6.567 1.00 10.00 C ATOM 614 O ARG A 38 -8.447 -7.282 -7.197 1.00 10.00 O ATOM 615 CB ARG A 38 -9.593 -4.343 -6.303 1.00 10.00 C ATOM 616 CG ARG A 38 -10.639 -3.640 -5.427 1.00 10.00 C ATOM 617 CD ARG A 38 -11.917 -4.463 -5.215 1.00 10.00 C ATOM 618 NE ARG A 38 -12.880 -3.746 -4.357 1.00 10.00 N ATOM 619 CZ ARG A 38 -12.988 -3.814 -3.041 1.00 10.00 C ATOM 620 NH1 ARG A 38 -12.211 -4.559 -2.305 1.00 10.00 N ATOM 621 NH2 ARG A 38 -13.903 -3.121 -2.426 1.00 10.00 N ATOM 0 H ARG A 38 -7.511 -4.564 -4.532 1.00 10.00 H new ATOM 0 HA ARG A 38 -9.763 -6.285 -5.361 1.00 10.00 H new ATOM 0 HB2 ARG A 38 -8.800 -3.638 -6.553 1.00 10.00 H new ATOM 0 HB3 ARG A 38 -10.056 -4.649 -7.241 1.00 10.00 H new ATOM 0 HG2 ARG A 38 -10.196 -3.416 -4.457 1.00 10.00 H new ATOM 0 HG3 ARG A 38 -10.903 -2.687 -5.885 1.00 10.00 H new ATOM 0 HD2 ARG A 38 -12.377 -4.680 -6.179 1.00 10.00 H new ATOM 0 HD3 ARG A 38 -11.664 -5.421 -4.760 1.00 10.00 H new ATOM 0 HE ARG A 38 -13.537 -3.128 -4.833 1.00 10.00 H new ATOM 0 HH11 ARG A 38 -11.481 -5.122 -2.742 1.00 10.00 H new ATOM 0 HH12 ARG A 38 -12.333 -4.579 -1.292 1.00 10.00 H new ATOM 0 HH21 ARG A 38 -14.537 -2.526 -2.960 1.00 10.00 H new ATOM 0 HH22 ARG A 38 -13.986 -3.174 -1.411 1.00 10.00 H new ATOM 635 N GLU A 39 -6.759 -5.913 -6.643 1.00 10.00 N ATOM 636 CA GLU A 39 -5.713 -6.609 -7.398 1.00 10.00 C ATOM 637 C GLU A 39 -5.265 -7.925 -6.728 1.00 10.00 C ATOM 638 O GLU A 39 -5.001 -8.917 -7.413 1.00 10.00 O ATOM 639 CB GLU A 39 -4.506 -5.665 -7.529 1.00 10.00 C ATOM 640 CG GLU A 39 -4.685 -4.606 -8.625 1.00 10.00 C ATOM 641 CD GLU A 39 -3.388 -3.802 -8.864 1.00 10.00 C ATOM 642 OE1 GLU A 39 -2.388 -4.378 -9.359 1.00 10.00 O ATOM 643 OE2 GLU A 39 -3.365 -2.578 -8.590 1.00 10.00 O ATOM 0 H GLU A 39 -6.418 -5.077 -6.169 1.00 10.00 H new ATOM 0 HA GLU A 39 -6.121 -6.875 -8.373 1.00 10.00 H new ATOM 0 HB2 GLU A 39 -4.337 -5.166 -6.575 1.00 10.00 H new ATOM 0 HB3 GLU A 39 -3.614 -6.253 -7.743 1.00 10.00 H new ATOM 0 HG2 GLU A 39 -4.988 -5.091 -9.553 1.00 10.00 H new ATOM 0 HG3 GLU A 39 -5.488 -3.925 -8.344 1.00 10.00 H new ATOM 650 N ASN A 40 -5.183 -7.939 -5.394 1.00 10.00 N ATOM 651 CA ASN A 40 -4.751 -9.062 -4.560 1.00 10.00 C ATOM 652 C ASN A 40 -5.267 -8.922 -3.101 1.00 10.00 C ATOM 653 O ASN A 40 -4.502 -8.559 -2.202 1.00 10.00 O ATOM 654 CB ASN A 40 -3.212 -9.174 -4.610 1.00 10.00 C ATOM 655 CG ASN A 40 -2.736 -10.546 -4.158 1.00 10.00 C ATOM 656 OD1 ASN A 40 -3.342 -11.205 -3.324 1.00 10.00 O ATOM 657 ND2 ASN A 40 -1.644 -11.035 -4.700 1.00 10.00 N ATOM 0 H ASN A 40 -5.430 -7.121 -4.837 1.00 10.00 H new ATOM 0 HA ASN A 40 -5.184 -9.981 -4.955 1.00 10.00 H new ATOM 0 HB2 ASN A 40 -2.866 -8.984 -5.626 1.00 10.00 H new ATOM 0 HB3 ASN A 40 -2.770 -8.407 -3.974 1.00 10.00 H new ATOM 0 HD21 ASN A 40 -1.307 -11.958 -4.425 1.00 10.00 H new ATOM 0 HD22 ASN A 40 -1.133 -10.492 -5.396 1.00 10.00 H new ATOM 664 N PRO A 41 -6.556 -9.189 -2.816 1.00 10.00 N ATOM 665 CA PRO A 41 -7.112 -9.068 -1.463 1.00 10.00 C ATOM 666 C PRO A 41 -6.419 -9.941 -0.400 1.00 10.00 C ATOM 667 O PRO A 41 -6.465 -9.614 0.786 1.00 10.00 O ATOM 668 CB PRO A 41 -8.609 -9.367 -1.604 1.00 10.00 C ATOM 669 CG PRO A 41 -8.696 -10.184 -2.887 1.00 10.00 C ATOM 670 CD PRO A 41 -7.603 -9.565 -3.751 1.00 10.00 C ATOM 0 HA PRO A 41 -6.936 -8.064 -1.078 1.00 10.00 H new ATOM 0 HB2 PRO A 41 -8.988 -9.925 -0.748 1.00 10.00 H new ATOM 0 HB3 PRO A 41 -9.195 -8.451 -1.672 1.00 10.00 H new ATOM 0 HG2 PRO A 41 -8.517 -11.244 -2.705 1.00 10.00 H new ATOM 0 HG3 PRO A 41 -9.677 -10.102 -3.354 1.00 10.00 H new ATOM 0 HD2 PRO A 41 -7.235 -10.275 -4.492 1.00 10.00 H new ATOM 0 HD3 PRO A 41 -7.975 -8.698 -4.298 1.00 10.00 H new ATOM 678 N GLN A 42 -5.718 -11.006 -0.801 1.00 10.00 N ATOM 679 CA GLN A 42 -4.881 -11.813 0.099 1.00 10.00 C ATOM 680 C GLN A 42 -3.609 -11.057 0.501 1.00 10.00 C ATOM 681 O GLN A 42 -3.310 -10.930 1.690 1.00 10.00 O ATOM 682 CB GLN A 42 -4.507 -13.139 -0.577 1.00 10.00 C ATOM 683 CG GLN A 42 -5.746 -13.867 -1.120 1.00 10.00 C ATOM 684 CD GLN A 42 -5.451 -15.284 -1.618 1.00 10.00 C ATOM 685 OE1 GLN A 42 -4.366 -15.615 -2.084 1.00 10.00 O ATOM 686 NE2 GLN A 42 -6.406 -16.188 -1.541 1.00 10.00 N ATOM 0 H GLN A 42 -5.714 -11.337 -1.766 1.00 10.00 H new ATOM 0 HA GLN A 42 -5.457 -12.016 1.002 1.00 10.00 H new ATOM 0 HB2 GLN A 42 -3.810 -12.948 -1.393 1.00 10.00 H new ATOM 0 HB3 GLN A 42 -3.992 -13.780 0.139 1.00 10.00 H new ATOM 0 HG2 GLN A 42 -6.502 -13.916 -0.336 1.00 10.00 H new ATOM 0 HG3 GLN A 42 -6.171 -13.284 -1.937 1.00 10.00 H new ATOM 0 HE21 GLN A 42 -7.317 -15.936 -1.157 1.00 10.00 H new ATOM 0 HE22 GLN A 42 -6.235 -17.140 -1.865 1.00 10.00 H new ATOM 695 N LEU A 43 -2.899 -10.473 -0.473 1.00 10.00 N ATOM 696 CA LEU A 43 -1.767 -9.583 -0.210 1.00 10.00 C ATOM 697 C LEU A 43 -2.166 -8.405 0.680 1.00 10.00 C ATOM 698 O LEU A 43 -1.374 -7.960 1.506 1.00 10.00 O ATOM 699 CB LEU A 43 -1.216 -9.051 -1.541 1.00 10.00 C ATOM 700 CG LEU A 43 0.041 -8.183 -1.428 1.00 10.00 C ATOM 701 CD1 LEU A 43 1.165 -8.875 -0.663 1.00 10.00 C ATOM 702 CD2 LEU A 43 0.550 -7.814 -2.821 1.00 10.00 C ATOM 0 H LEU A 43 -3.095 -10.606 -1.465 1.00 10.00 H new ATOM 0 HA LEU A 43 -1.004 -10.158 0.315 1.00 10.00 H new ATOM 0 HB2 LEU A 43 -0.995 -9.899 -2.189 1.00 10.00 H new ATOM 0 HB3 LEU A 43 -1.996 -8.470 -2.032 1.00 10.00 H new ATOM 0 HG LEU A 43 -0.245 -7.290 -0.873 1.00 10.00 H new ATOM 0 HD11 LEU A 43 2.031 -8.215 -0.613 1.00 10.00 H new ATOM 0 HD12 LEU A 43 0.828 -9.108 0.347 1.00 10.00 H new ATOM 0 HD13 LEU A 43 1.440 -9.797 -1.176 1.00 10.00 H new ATOM 0 HD21 LEU A 43 1.444 -7.197 -2.730 1.00 10.00 H new ATOM 0 HD22 LEU A 43 0.791 -8.723 -3.373 1.00 10.00 H new ATOM 0 HD23 LEU A 43 -0.221 -7.259 -3.355 1.00 10.00 H new ATOM 714 N LEU A 44 -3.399 -7.920 0.529 1.00 10.00 N ATOM 715 CA LEU A 44 -3.894 -6.778 1.307 1.00 10.00 C ATOM 716 C LEU A 44 -3.974 -7.110 2.796 1.00 10.00 C ATOM 717 O LEU A 44 -3.398 -6.424 3.639 1.00 10.00 O ATOM 718 CB LEU A 44 -5.273 -6.373 0.777 1.00 10.00 C ATOM 719 CG LEU A 44 -5.804 -4.996 1.222 1.00 10.00 C ATOM 720 CD1 LEU A 44 -6.838 -5.108 2.332 1.00 10.00 C ATOM 721 CD2 LEU A 44 -4.751 -3.965 1.640 1.00 10.00 C ATOM 0 H LEU A 44 -4.079 -8.302 -0.129 1.00 10.00 H new ATOM 0 HA LEU A 44 -3.196 -5.949 1.195 1.00 10.00 H new ATOM 0 HB2 LEU A 44 -5.238 -6.389 -0.312 1.00 10.00 H new ATOM 0 HB3 LEU A 44 -5.993 -7.132 1.084 1.00 10.00 H new ATOM 0 HG LEU A 44 -6.256 -4.618 0.305 1.00 10.00 H new ATOM 0 HD11 LEU A 44 -7.182 -4.112 2.611 1.00 10.00 H new ATOM 0 HD12 LEU A 44 -7.684 -5.699 1.983 1.00 10.00 H new ATOM 0 HD13 LEU A 44 -6.390 -5.593 3.199 1.00 10.00 H new ATOM 0 HD21 LEU A 44 -5.245 -3.038 1.932 1.00 10.00 H new ATOM 0 HD22 LEU A 44 -4.178 -4.351 2.483 1.00 10.00 H new ATOM 0 HD23 LEU A 44 -4.080 -3.771 0.803 1.00 10.00 H new ATOM 733 N GLN A 45 -4.648 -8.214 3.101 1.00 10.00 N ATOM 734 CA GLN A 45 -4.682 -8.792 4.449 1.00 10.00 C ATOM 735 C GLN A 45 -3.275 -9.064 5.020 1.00 10.00 C ATOM 736 O GLN A 45 -3.043 -8.820 6.206 1.00 10.00 O ATOM 737 CB GLN A 45 -5.536 -10.073 4.463 1.00 10.00 C ATOM 738 CG GLN A 45 -7.035 -9.812 4.231 1.00 10.00 C ATOM 739 CD GLN A 45 -7.684 -8.940 5.310 1.00 10.00 C ATOM 740 OE1 GLN A 45 -7.395 -9.033 6.497 1.00 10.00 O ATOM 741 NE2 GLN A 45 -8.583 -8.050 4.946 1.00 10.00 N ATOM 0 H GLN A 45 -5.192 -8.741 2.417 1.00 10.00 H new ATOM 0 HA GLN A 45 -5.142 -8.050 5.101 1.00 10.00 H new ATOM 0 HB2 GLN A 45 -5.170 -10.753 3.694 1.00 10.00 H new ATOM 0 HB3 GLN A 45 -5.407 -10.576 5.421 1.00 10.00 H new ATOM 0 HG2 GLN A 45 -7.165 -9.331 3.261 1.00 10.00 H new ATOM 0 HG3 GLN A 45 -7.558 -10.767 4.186 1.00 10.00 H new ATOM 0 HE21 GLN A 45 -8.838 -7.956 3.963 1.00 10.00 H new ATOM 0 HE22 GLN A 45 -9.024 -7.455 5.647 1.00 10.00 H new ATOM 750 N GLN A 46 -2.311 -9.516 4.210 1.00 10.00 N ATOM 751 CA GLN A 46 -0.935 -9.762 4.648 1.00 10.00 C ATOM 752 C GLN A 46 -0.133 -8.473 4.900 1.00 10.00 C ATOM 753 O GLN A 46 0.606 -8.398 5.881 1.00 10.00 O ATOM 754 CB GLN A 46 -0.256 -10.622 3.577 1.00 10.00 C ATOM 755 CG GLN A 46 -0.411 -12.129 3.823 1.00 10.00 C ATOM 756 CD GLN A 46 -1.830 -12.706 3.815 1.00 10.00 C ATOM 757 OE1 GLN A 46 -2.640 -12.480 4.706 1.00 10.00 O ATOM 758 NE2 GLN A 46 -2.165 -13.550 2.861 1.00 10.00 N ATOM 0 H GLN A 46 -2.467 -9.723 3.223 1.00 10.00 H new ATOM 0 HA GLN A 46 -0.964 -10.274 5.610 1.00 10.00 H new ATOM 0 HB2 GLN A 46 -0.676 -10.375 2.602 1.00 10.00 H new ATOM 0 HB3 GLN A 46 0.805 -10.374 3.540 1.00 10.00 H new ATOM 0 HG2 GLN A 46 0.170 -12.655 3.065 1.00 10.00 H new ATOM 0 HG3 GLN A 46 0.040 -12.360 4.788 1.00 10.00 H new ATOM 0 HE21 GLN A 46 -1.508 -13.755 2.108 1.00 10.00 H new ATOM 0 HE22 GLN A 46 -3.081 -13.998 2.875 1.00 10.00 H new ATOM 767 N ILE A 47 -0.306 -7.442 4.072 1.00 10.00 N ATOM 768 CA ILE A 47 0.220 -6.090 4.306 1.00 10.00 C ATOM 769 C ILE A 47 -0.384 -5.488 5.581 1.00 10.00 C ATOM 770 O ILE A 47 0.339 -4.908 6.386 1.00 10.00 O ATOM 771 CB ILE A 47 -0.022 -5.217 3.055 1.00 10.00 C ATOM 772 CG1 ILE A 47 1.024 -5.626 1.992 1.00 10.00 C ATOM 773 CG2 ILE A 47 0.056 -3.710 3.360 1.00 10.00 C ATOM 774 CD1 ILE A 47 0.779 -5.008 0.615 1.00 10.00 C ATOM 0 H ILE A 47 -0.827 -7.522 3.199 1.00 10.00 H new ATOM 0 HA ILE A 47 1.297 -6.135 4.470 1.00 10.00 H new ATOM 0 HB ILE A 47 -1.034 -5.388 2.688 1.00 10.00 H new ATOM 0 HG12 ILE A 47 2.015 -5.334 2.340 1.00 10.00 H new ATOM 0 HG13 ILE A 47 1.027 -6.712 1.897 1.00 10.00 H new ATOM 0 HG21 ILE A 47 -0.122 -3.144 2.446 1.00 10.00 H new ATOM 0 HG22 ILE A 47 -0.700 -3.449 4.101 1.00 10.00 H new ATOM 0 HG23 ILE A 47 1.045 -3.468 3.750 1.00 10.00 H new ATOM 0 HD11 ILE A 47 1.553 -5.341 -0.076 1.00 10.00 H new ATOM 0 HD12 ILE A 47 -0.197 -5.320 0.245 1.00 10.00 H new ATOM 0 HD13 ILE A 47 0.806 -3.921 0.694 1.00 10.00 H new ATOM 786 N SER A 48 -1.686 -5.679 5.813 1.00 10.00 N ATOM 787 CA SER A 48 -2.389 -5.172 7.006 1.00 10.00 C ATOM 788 C SER A 48 -1.856 -5.788 8.308 1.00 10.00 C ATOM 789 O SER A 48 -1.759 -5.106 9.330 1.00 10.00 O ATOM 790 CB SER A 48 -3.897 -5.426 6.900 1.00 10.00 C ATOM 791 OG SER A 48 -4.442 -4.780 5.760 1.00 10.00 O ATOM 0 H SER A 48 -2.292 -6.194 5.175 1.00 10.00 H new ATOM 0 HA SER A 48 -2.201 -4.099 7.042 1.00 10.00 H new ATOM 0 HB2 SER A 48 -4.086 -6.498 6.840 1.00 10.00 H new ATOM 0 HB3 SER A 48 -4.395 -5.065 7.800 1.00 10.00 H new ATOM 0 HG SER A 48 -4.155 -5.250 4.949 1.00 10.00 H new ATOM 797 N GLN A 49 -1.443 -7.059 8.260 1.00 10.00 N ATOM 798 CA GLN A 49 -0.774 -7.782 9.353 1.00 10.00 C ATOM 799 C GLN A 49 0.665 -7.299 9.653 1.00 10.00 C ATOM 800 O GLN A 49 1.219 -7.658 10.694 1.00 10.00 O ATOM 801 CB GLN A 49 -0.797 -9.283 9.008 1.00 10.00 C ATOM 802 CG GLN A 49 -2.159 -9.913 9.343 1.00 10.00 C ATOM 803 CD GLN A 49 -2.296 -11.301 8.728 1.00 10.00 C ATOM 804 OE1 GLN A 49 -1.971 -12.323 9.321 1.00 10.00 O ATOM 805 NE2 GLN A 49 -2.771 -11.377 7.505 1.00 10.00 N ATOM 0 H GLN A 49 -1.569 -7.636 7.429 1.00 10.00 H new ATOM 0 HA GLN A 49 -1.322 -7.579 10.273 1.00 10.00 H new ATOM 0 HB2 GLN A 49 -0.583 -9.418 7.948 1.00 10.00 H new ATOM 0 HB3 GLN A 49 -0.010 -9.797 9.560 1.00 10.00 H new ATOM 0 HG2 GLN A 49 -2.275 -9.980 10.425 1.00 10.00 H new ATOM 0 HG3 GLN A 49 -2.959 -9.270 8.976 1.00 10.00 H new ATOM 0 HE21 GLN A 49 -3.042 -10.528 7.010 1.00 10.00 H new ATOM 0 HE22 GLN A 49 -2.869 -12.285 7.051 1.00 10.00 H new ATOM 814 N HIS A 50 1.266 -6.474 8.783 1.00 10.00 N ATOM 815 CA HIS A 50 2.673 -6.039 8.848 1.00 10.00 C ATOM 816 C HIS A 50 2.851 -4.553 8.452 1.00 10.00 C ATOM 817 O HIS A 50 3.892 -4.158 7.923 1.00 10.00 O ATOM 818 CB HIS A 50 3.518 -6.967 7.953 1.00 10.00 C ATOM 819 CG HIS A 50 3.414 -8.434 8.294 1.00 10.00 C ATOM 820 ND1 HIS A 50 2.611 -9.354 7.663 1.00 10.00 N ATOM 821 CD2 HIS A 50 4.075 -9.095 9.295 1.00 10.00 C ATOM 822 CE1 HIS A 50 2.779 -10.544 8.263 1.00 10.00 C ATOM 823 NE2 HIS A 50 3.669 -10.439 9.267 1.00 10.00 N ATOM 0 H HIS A 50 0.770 -6.076 7.986 1.00 10.00 H new ATOM 0 HA HIS A 50 3.015 -6.113 9.880 1.00 10.00 H new ATOM 0 HB2 HIS A 50 3.213 -6.826 6.916 1.00 10.00 H new ATOM 0 HB3 HIS A 50 4.563 -6.664 8.022 1.00 10.00 H new ATOM 0 HD1 HIS A 50 1.993 -9.165 6.874 1.00 10.00 H new ATOM 0 HD2 HIS A 50 4.783 -8.659 9.984 1.00 10.00 H new ATOM 0 HE1 HIS A 50 2.272 -11.455 7.980 1.00 10.00 H new ATOM 831 N GLN A 51 1.819 -3.724 8.653 1.00 10.00 N ATOM 832 CA GLN A 51 1.675 -2.412 8.013 1.00 10.00 C ATOM 833 C GLN A 51 2.832 -1.429 8.273 1.00 10.00 C ATOM 834 O GLN A 51 3.165 -0.635 7.396 1.00 10.00 O ATOM 835 CB GLN A 51 0.321 -1.818 8.438 1.00 10.00 C ATOM 836 CG GLN A 51 -0.145 -0.720 7.475 1.00 10.00 C ATOM 837 CD GLN A 51 -1.503 -0.139 7.873 1.00 10.00 C ATOM 838 OE1 GLN A 51 -1.706 0.351 8.977 1.00 10.00 O ATOM 839 NE2 GLN A 51 -2.487 -0.167 6.998 1.00 10.00 N ATOM 0 H GLN A 51 1.046 -3.952 9.278 1.00 10.00 H new ATOM 0 HA GLN A 51 1.713 -2.571 6.935 1.00 10.00 H new ATOM 0 HB2 GLN A 51 -0.427 -2.610 8.477 1.00 10.00 H new ATOM 0 HB3 GLN A 51 0.404 -1.408 9.445 1.00 10.00 H new ATOM 0 HG2 GLN A 51 0.597 0.078 7.451 1.00 10.00 H new ATOM 0 HG3 GLN A 51 -0.208 -1.127 6.466 1.00 10.00 H new ATOM 0 HE21 GLN A 51 -2.336 -0.571 6.074 1.00 10.00 H new ATOM 0 HE22 GLN A 51 -3.400 0.216 7.245 1.00 10.00 H new ATOM 848 N GLU A 52 3.492 -1.491 9.435 1.00 10.00 N ATOM 849 CA GLU A 52 4.659 -0.647 9.742 1.00 10.00 C ATOM 850 C GLU A 52 5.862 -0.933 8.822 1.00 10.00 C ATOM 851 O GLU A 52 6.538 -0.001 8.383 1.00 10.00 O ATOM 852 CB GLU A 52 5.071 -0.821 11.213 1.00 10.00 C ATOM 853 CG GLU A 52 3.999 -0.309 12.185 1.00 10.00 C ATOM 854 CD GLU A 52 4.485 -0.404 13.644 1.00 10.00 C ATOM 855 OE1 GLU A 52 4.290 -1.465 14.288 1.00 10.00 O ATOM 856 OE2 GLU A 52 5.061 0.584 14.164 1.00 10.00 O ATOM 0 H GLU A 52 3.235 -2.126 10.190 1.00 10.00 H new ATOM 0 HA GLU A 52 4.356 0.385 9.563 1.00 10.00 H new ATOM 0 HB2 GLU A 52 5.264 -1.875 11.411 1.00 10.00 H new ATOM 0 HB3 GLU A 52 6.004 -0.287 11.392 1.00 10.00 H new ATOM 0 HG2 GLU A 52 3.752 0.726 11.947 1.00 10.00 H new ATOM 0 HG3 GLU A 52 3.085 -0.891 12.064 1.00 10.00 H new ATOM 863 N HIS A 53 6.103 -2.203 8.473 1.00 10.00 N ATOM 864 CA HIS A 53 7.124 -2.594 7.491 1.00 10.00 C ATOM 865 C HIS A 53 6.751 -2.100 6.084 1.00 10.00 C ATOM 866 O HIS A 53 7.617 -1.596 5.364 1.00 10.00 O ATOM 867 CB HIS A 53 7.313 -4.121 7.541 1.00 10.00 C ATOM 868 CG HIS A 53 8.308 -4.718 6.565 1.00 10.00 C ATOM 869 ND1 HIS A 53 8.985 -4.083 5.545 1.00 10.00 N ATOM 870 CD2 HIS A 53 8.643 -6.042 6.489 1.00 10.00 C ATOM 871 CE1 HIS A 53 9.699 -4.997 4.870 1.00 10.00 C ATOM 872 NE2 HIS A 53 9.521 -6.214 5.411 1.00 10.00 N ATOM 0 H HIS A 53 5.592 -2.994 8.866 1.00 10.00 H new ATOM 0 HA HIS A 53 8.074 -2.122 7.741 1.00 10.00 H new ATOM 0 HB2 HIS A 53 7.622 -4.392 8.550 1.00 10.00 H new ATOM 0 HB3 HIS A 53 6.344 -4.589 7.368 1.00 10.00 H new ATOM 0 HD1 HIS A 53 8.949 -3.085 5.338 1.00 10.00 H new ATOM 0 HD2 HIS A 53 8.291 -6.822 7.148 1.00 10.00 H new ATOM 0 HE1 HIS A 53 10.326 -4.785 4.016 1.00 10.00 H new ATOM 880 N PHE A 54 5.474 -2.189 5.694 1.00 10.00 N ATOM 881 CA PHE A 54 5.000 -1.635 4.422 1.00 10.00 C ATOM 882 C PHE A 54 5.187 -0.123 4.361 1.00 10.00 C ATOM 883 O PHE A 54 5.773 0.348 3.396 1.00 10.00 O ATOM 884 CB PHE A 54 3.543 -2.053 4.165 1.00 10.00 C ATOM 885 CG PHE A 54 3.050 -1.771 2.754 1.00 10.00 C ATOM 886 CD1 PHE A 54 3.673 -2.392 1.652 1.00 10.00 C ATOM 887 CD2 PHE A 54 1.949 -0.920 2.539 1.00 10.00 C ATOM 888 CE1 PHE A 54 3.216 -2.141 0.345 1.00 10.00 C ATOM 889 CE2 PHE A 54 1.478 -0.688 1.232 1.00 10.00 C ATOM 890 CZ PHE A 54 2.118 -1.289 0.135 1.00 10.00 C ATOM 0 H PHE A 54 4.746 -2.643 6.246 1.00 10.00 H new ATOM 0 HA PHE A 54 5.610 -2.050 3.620 1.00 10.00 H new ATOM 0 HB2 PHE A 54 3.443 -3.120 4.366 1.00 10.00 H new ATOM 0 HB3 PHE A 54 2.898 -1.533 4.873 1.00 10.00 H new ATOM 0 HD1 PHE A 54 4.504 -3.063 1.812 1.00 10.00 H new ATOM 0 HD2 PHE A 54 1.464 -0.444 3.379 1.00 10.00 H new ATOM 0 HE1 PHE A 54 3.709 -2.603 -0.497 1.00 10.00 H new ATOM 0 HE2 PHE A 54 0.623 -0.047 1.073 1.00 10.00 H new ATOM 0 HZ PHE A 54 1.767 -1.097 -0.868 1.00 10.00 H new ATOM 900 N ILE A 55 4.803 0.623 5.400 1.00 10.00 N ATOM 901 CA ILE A 55 4.999 2.080 5.501 1.00 10.00 C ATOM 902 C ILE A 55 6.484 2.482 5.454 1.00 10.00 C ATOM 903 O ILE A 55 6.820 3.484 4.822 1.00 10.00 O ATOM 904 CB ILE A 55 4.239 2.622 6.726 1.00 10.00 C ATOM 905 CG1 ILE A 55 2.734 2.606 6.370 1.00 10.00 C ATOM 906 CG2 ILE A 55 4.696 4.038 7.128 1.00 10.00 C ATOM 907 CD1 ILE A 55 1.815 2.932 7.543 1.00 10.00 C ATOM 0 H ILE A 55 4.336 0.226 6.215 1.00 10.00 H new ATOM 0 HA ILE A 55 4.570 2.556 4.619 1.00 10.00 H new ATOM 0 HB ILE A 55 4.446 1.992 7.591 1.00 10.00 H new ATOM 0 HG12 ILE A 55 2.553 3.324 5.570 1.00 10.00 H new ATOM 0 HG13 ILE A 55 2.474 1.622 5.981 1.00 10.00 H new ATOM 0 HG21 ILE A 55 4.128 4.371 7.997 1.00 10.00 H new ATOM 0 HG22 ILE A 55 5.758 4.022 7.374 1.00 10.00 H new ATOM 0 HG23 ILE A 55 4.526 4.724 6.298 1.00 10.00 H new ATOM 0 HD11 ILE A 55 0.777 2.900 7.212 1.00 10.00 H new ATOM 0 HD12 ILE A 55 1.965 2.200 8.337 1.00 10.00 H new ATOM 0 HD13 ILE A 55 2.045 3.929 7.920 1.00 10.00 H new ATOM 919 N GLN A 56 7.396 1.704 6.042 1.00 10.00 N ATOM 920 CA GLN A 56 8.834 1.921 5.950 1.00 10.00 C ATOM 921 C GLN A 56 9.370 1.668 4.527 1.00 10.00 C ATOM 922 O GLN A 56 10.118 2.491 4.003 1.00 10.00 O ATOM 923 CB GLN A 56 9.469 0.998 7.002 1.00 10.00 C ATOM 924 CG GLN A 56 10.990 1.087 7.006 1.00 10.00 C ATOM 925 CD GLN A 56 11.622 0.240 8.112 1.00 10.00 C ATOM 926 OE1 GLN A 56 11.369 -0.952 8.249 1.00 10.00 O ATOM 927 NE2 GLN A 56 12.466 0.810 8.948 1.00 10.00 N ATOM 0 H GLN A 56 7.146 0.891 6.605 1.00 10.00 H new ATOM 0 HA GLN A 56 9.091 2.961 6.150 1.00 10.00 H new ATOM 0 HB2 GLN A 56 9.089 1.261 7.989 1.00 10.00 H new ATOM 0 HB3 GLN A 56 9.168 -0.032 6.808 1.00 10.00 H new ATOM 0 HG2 GLN A 56 11.373 0.761 6.039 1.00 10.00 H new ATOM 0 HG3 GLN A 56 11.290 2.127 7.133 1.00 10.00 H new ATOM 0 HE21 GLN A 56 12.690 1.800 8.851 1.00 10.00 H new ATOM 0 HE22 GLN A 56 12.896 0.261 9.692 1.00 10.00 H new ATOM 936 N MET A 57 8.967 0.580 3.862 1.00 10.00 N ATOM 937 CA MET A 57 9.352 0.222 2.508 1.00 10.00 C ATOM 938 C MET A 57 8.748 1.175 1.453 1.00 10.00 C ATOM 939 O MET A 57 9.390 1.514 0.457 1.00 10.00 O ATOM 940 CB MET A 57 8.883 -1.233 2.381 1.00 10.00 C ATOM 941 CG MET A 57 9.121 -1.761 0.988 1.00 10.00 C ATOM 942 SD MET A 57 9.085 -3.569 0.825 1.00 10.00 S ATOM 943 CE MET A 57 7.387 -3.932 1.341 1.00 10.00 C ATOM 0 H MET A 57 8.334 -0.102 4.280 1.00 10.00 H new ATOM 0 HA MET A 57 10.422 0.317 2.323 1.00 10.00 H new ATOM 0 HB2 MET A 57 9.413 -1.853 3.104 1.00 10.00 H new ATOM 0 HB3 MET A 57 7.822 -1.299 2.622 1.00 10.00 H new ATOM 0 HG2 MET A 57 8.368 -1.338 0.324 1.00 10.00 H new ATOM 0 HG3 MET A 57 10.090 -1.401 0.642 1.00 10.00 H new ATOM 0 HE1 MET A 57 7.214 -5.007 1.293 1.00 10.00 H new ATOM 0 HE2 MET A 57 7.235 -3.585 2.363 1.00 10.00 H new ATOM 0 HE3 MET A 57 6.688 -3.422 0.678 1.00 10.00 H new ATOM 953 N LEU A 58 7.546 1.684 1.716 1.00 10.00 N ATOM 954 CA LEU A 58 6.872 2.801 1.040 1.00 10.00 C ATOM 955 C LEU A 58 7.656 4.120 1.078 1.00 10.00 C ATOM 956 O LEU A 58 7.502 4.958 0.192 1.00 10.00 O ATOM 957 CB LEU A 58 5.516 2.998 1.746 1.00 10.00 C ATOM 958 CG LEU A 58 4.342 2.253 1.108 1.00 10.00 C ATOM 959 CD1 LEU A 58 3.149 2.306 2.060 1.00 10.00 C ATOM 960 CD2 LEU A 58 3.966 2.945 -0.197 1.00 10.00 C ATOM 0 H LEU A 58 6.970 1.299 2.465 1.00 10.00 H new ATOM 0 HA LEU A 58 6.772 2.547 -0.015 1.00 10.00 H new ATOM 0 HB2 LEU A 58 5.612 2.674 2.782 1.00 10.00 H new ATOM 0 HB3 LEU A 58 5.284 4.063 1.765 1.00 10.00 H new ATOM 0 HG LEU A 58 4.619 1.217 0.912 1.00 10.00 H new ATOM 0 HD11 LEU A 58 2.305 1.778 1.616 1.00 10.00 H new ATOM 0 HD12 LEU A 58 3.416 1.833 3.005 1.00 10.00 H new ATOM 0 HD13 LEU A 58 2.873 3.345 2.240 1.00 10.00 H new ATOM 0 HD21 LEU A 58 3.130 2.421 -0.659 1.00 10.00 H new ATOM 0 HD22 LEU A 58 3.679 3.976 0.008 1.00 10.00 H new ATOM 0 HD23 LEU A 58 4.820 2.934 -0.874 1.00 10.00 H new