USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 375 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 25 ASN : amide:sc=-0.00821 X(o=-0.0082,f=0) USER MOD Set 1.2: A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=-0.044) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 MET CE :methyl 177:sc= 0 (180deg=-0.0104) USER MOD Single : A 20 GLN : amide:sc= 0.932 K(o=0.93,f=-0.017) USER MOD Single : A 23 GLN : amide:sc= 0.954 K(o=0.95,f=-0.021) USER MOD Single : A 24 GLN : amide:sc= 0.792 K(o=0.79,f=0) USER MOD Single : A 34 GLN : amide:sc= 0.905 K(o=0.91,f=-4.5!) USER MOD Single : A 35 GLN : amide:sc= 0.971 K(o=0.97,f=0) USER MOD Single : A 40 ASN : amide:sc= 0.449 K(o=0.45,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= 0.774 K(o=0.77,f=0) USER MOD Single : A 46 GLN : amide:sc= 0.282 X(o=0.28,f=0) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= 0.713 K(o=0.71,f=0) USER MOD Single : A 50 HIS : no HD1:sc=-0.00105 X(o=-0.001,f=-0.051) USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=-0.0038) USER MOD Single : A 53 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 56 GLN : amide:sc= 0.969 K(o=0.97,f=0) USER MOD Single : A 57 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 228 N PHE A 15 5.266 -2.323 -8.095 1.00 10.00 N ATOM 229 CA PHE A 15 5.836 -1.960 -6.788 1.00 10.00 C ATOM 230 C PHE A 15 6.967 -0.928 -6.922 1.00 10.00 C ATOM 231 O PHE A 15 7.214 -0.140 -6.011 1.00 10.00 O ATOM 232 CB PHE A 15 6.323 -3.233 -6.084 1.00 10.00 C ATOM 233 CG PHE A 15 6.723 -3.044 -4.629 1.00 10.00 C ATOM 234 CD1 PHE A 15 5.744 -2.727 -3.667 1.00 10.00 C ATOM 235 CD2 PHE A 15 8.058 -3.237 -4.223 1.00 10.00 C ATOM 236 CE1 PHE A 15 6.097 -2.612 -2.310 1.00 10.00 C ATOM 237 CE2 PHE A 15 8.409 -3.133 -2.864 1.00 10.00 C ATOM 238 CZ PHE A 15 7.427 -2.820 -1.907 1.00 10.00 C ATOM 0 HA PHE A 15 5.060 -1.488 -6.186 1.00 10.00 H new ATOM 0 HB2 PHE A 15 5.534 -3.984 -6.135 1.00 10.00 H new ATOM 0 HB3 PHE A 15 7.177 -3.630 -6.632 1.00 10.00 H new ATOM 0 HD1 PHE A 15 4.720 -2.572 -3.972 1.00 10.00 H new ATOM 0 HD2 PHE A 15 8.816 -3.466 -4.958 1.00 10.00 H new ATOM 0 HE1 PHE A 15 5.344 -2.363 -1.577 1.00 10.00 H new ATOM 0 HE2 PHE A 15 9.432 -3.293 -2.556 1.00 10.00 H new ATOM 0 HZ PHE A 15 7.695 -2.740 -0.864 1.00 10.00 H new ATOM 248 N GLN A 16 7.610 -0.873 -8.090 1.00 10.00 N ATOM 249 CA GLN A 16 8.513 0.206 -8.507 1.00 10.00 C ATOM 250 C GLN A 16 7.799 1.554 -8.766 1.00 10.00 C ATOM 251 O GLN A 16 8.474 2.569 -8.942 1.00 10.00 O ATOM 252 CB GLN A 16 9.265 -0.260 -9.767 1.00 10.00 C ATOM 253 CG GLN A 16 10.271 -1.386 -9.473 1.00 10.00 C ATOM 254 CD GLN A 16 11.014 -1.854 -10.727 1.00 10.00 C ATOM 255 OE1 GLN A 16 10.446 -2.062 -11.791 1.00 10.00 O ATOM 256 NE2 GLN A 16 12.318 -2.032 -10.662 1.00 10.00 N ATOM 0 H GLN A 16 7.514 -1.602 -8.797 1.00 10.00 H new ATOM 0 HA GLN A 16 9.202 0.401 -7.685 1.00 10.00 H new ATOM 0 HB2 GLN A 16 8.545 -0.606 -10.508 1.00 10.00 H new ATOM 0 HB3 GLN A 16 9.792 0.588 -10.205 1.00 10.00 H new ATOM 0 HG2 GLN A 16 10.994 -1.039 -8.735 1.00 10.00 H new ATOM 0 HG3 GLN A 16 9.745 -2.232 -9.030 1.00 10.00 H new ATOM 0 HE21 GLN A 16 12.813 -1.865 -9.786 1.00 10.00 H new ATOM 0 HE22 GLN A 16 12.833 -2.337 -11.488 1.00 10.00 H new ATOM 265 N GLN A 17 6.458 1.597 -8.787 1.00 10.00 N ATOM 266 CA GLN A 17 5.676 2.769 -9.214 1.00 10.00 C ATOM 267 C GLN A 17 4.647 3.250 -8.179 1.00 10.00 C ATOM 268 O GLN A 17 4.633 4.441 -7.877 1.00 10.00 O ATOM 269 CB GLN A 17 4.988 2.458 -10.555 1.00 10.00 C ATOM 270 CG GLN A 17 6.008 2.235 -11.681 1.00 10.00 C ATOM 271 CD GLN A 17 5.323 1.981 -13.022 1.00 10.00 C ATOM 272 OE1 GLN A 17 4.868 2.887 -13.709 1.00 10.00 O ATOM 273 NE2 GLN A 17 5.220 0.738 -13.445 1.00 10.00 N ATOM 0 H GLN A 17 5.877 0.808 -8.504 1.00 10.00 H new ATOM 0 HA GLN A 17 6.380 3.593 -9.325 1.00 10.00 H new ATOM 0 HB2 GLN A 17 4.366 1.570 -10.447 1.00 10.00 H new ATOM 0 HB3 GLN A 17 4.325 3.281 -10.823 1.00 10.00 H new ATOM 0 HG2 GLN A 17 6.656 3.108 -11.763 1.00 10.00 H new ATOM 0 HG3 GLN A 17 6.646 1.387 -11.432 1.00 10.00 H new ATOM 0 HE21 GLN A 17 5.595 -0.025 -12.882 1.00 10.00 H new ATOM 0 HE22 GLN A 17 4.765 0.539 -14.336 1.00 10.00 H new ATOM 282 N MET A 18 3.823 2.377 -7.583 1.00 10.00 N ATOM 283 CA MET A 18 2.742 2.774 -6.664 1.00 10.00 C ATOM 284 C MET A 18 3.224 3.586 -5.452 1.00 10.00 C ATOM 285 O MET A 18 2.574 4.547 -5.046 1.00 10.00 O ATOM 286 CB MET A 18 1.940 1.528 -6.257 1.00 10.00 C ATOM 287 CG MET A 18 2.736 0.508 -5.418 1.00 10.00 C ATOM 288 SD MET A 18 1.827 -0.961 -4.857 1.00 10.00 S ATOM 289 CE MET A 18 1.538 -1.824 -6.425 1.00 10.00 C ATOM 0 H MET A 18 3.886 1.369 -7.725 1.00 10.00 H new ATOM 0 HA MET A 18 2.087 3.461 -7.200 1.00 10.00 H new ATOM 0 HB2 MET A 18 1.064 1.843 -5.690 1.00 10.00 H new ATOM 0 HB3 MET A 18 1.576 1.034 -7.158 1.00 10.00 H new ATOM 0 HG2 MET A 18 3.592 0.176 -6.006 1.00 10.00 H new ATOM 0 HG3 MET A 18 3.131 1.021 -4.541 1.00 10.00 H new ATOM 0 HE1 MET A 18 1.036 -2.772 -6.231 1.00 10.00 H new ATOM 0 HE2 MET A 18 0.913 -1.207 -7.070 1.00 10.00 H new ATOM 0 HE3 MET A 18 2.492 -2.013 -6.917 1.00 10.00 H new ATOM 299 N ARG A 19 4.410 3.268 -4.923 1.00 10.00 N ATOM 300 CA ARG A 19 5.052 3.977 -3.803 1.00 10.00 C ATOM 301 C ARG A 19 5.464 5.402 -4.164 1.00 10.00 C ATOM 302 O ARG A 19 5.352 6.302 -3.335 1.00 10.00 O ATOM 303 CB ARG A 19 6.285 3.170 -3.356 1.00 10.00 C ATOM 304 CG ARG A 19 5.908 1.726 -2.996 1.00 10.00 C ATOM 305 CD ARG A 19 7.083 0.982 -2.344 1.00 10.00 C ATOM 306 NE ARG A 19 7.994 0.437 -3.363 1.00 10.00 N ATOM 307 CZ ARG A 19 9.262 0.103 -3.237 1.00 10.00 C ATOM 308 NH1 ARG A 19 9.944 0.285 -2.143 1.00 10.00 N ATOM 309 NH2 ARG A 19 9.880 -0.416 -4.258 1.00 10.00 N ATOM 0 H ARG A 19 4.969 2.488 -5.270 1.00 10.00 H new ATOM 0 HA ARG A 19 4.326 4.059 -2.994 1.00 10.00 H new ATOM 0 HB2 ARG A 19 7.028 3.166 -4.154 1.00 10.00 H new ATOM 0 HB3 ARG A 19 6.745 3.653 -2.494 1.00 10.00 H new ATOM 0 HG2 ARG A 19 5.056 1.730 -2.316 1.00 10.00 H new ATOM 0 HG3 ARG A 19 5.595 1.196 -3.895 1.00 10.00 H new ATOM 0 HD2 ARG A 19 7.629 1.661 -1.689 1.00 10.00 H new ATOM 0 HD3 ARG A 19 6.704 0.173 -1.720 1.00 10.00 H new ATOM 0 HE ARG A 19 7.590 0.300 -4.290 1.00 10.00 H new ATOM 0 HH11 ARG A 19 9.498 0.705 -1.328 1.00 10.00 H new ATOM 0 HH12 ARG A 19 10.925 0.007 -2.101 1.00 10.00 H new ATOM 0 HH21 ARG A 19 9.382 -0.558 -5.137 1.00 10.00 H new ATOM 0 HH22 ARG A 19 10.862 -0.681 -4.179 1.00 10.00 H new ATOM 323 N GLN A 20 5.860 5.628 -5.418 1.00 10.00 N ATOM 324 CA GLN A 20 6.191 6.968 -5.935 1.00 10.00 C ATOM 325 C GLN A 20 4.979 7.902 -5.918 1.00 10.00 C ATOM 326 O GLN A 20 5.128 9.109 -5.738 1.00 10.00 O ATOM 327 CB GLN A 20 6.723 6.932 -7.375 1.00 10.00 C ATOM 328 CG GLN A 20 7.952 6.026 -7.536 1.00 10.00 C ATOM 329 CD GLN A 20 8.737 6.301 -8.819 1.00 10.00 C ATOM 330 OE1 GLN A 20 9.150 7.420 -9.100 1.00 10.00 O ATOM 331 NE2 GLN A 20 9.019 5.303 -9.629 1.00 10.00 N ATOM 0 H GLN A 20 5.962 4.887 -6.111 1.00 10.00 H new ATOM 0 HA GLN A 20 6.968 7.341 -5.268 1.00 10.00 H new ATOM 0 HB2 GLN A 20 5.932 6.585 -8.040 1.00 10.00 H new ATOM 0 HB3 GLN A 20 6.981 7.944 -7.687 1.00 10.00 H new ATOM 0 HG2 GLN A 20 8.611 6.162 -6.678 1.00 10.00 H new ATOM 0 HG3 GLN A 20 7.631 4.984 -7.530 1.00 10.00 H new ATOM 0 HE21 GLN A 20 8.686 4.363 -9.415 1.00 10.00 H new ATOM 0 HE22 GLN A 20 9.571 5.469 -10.471 1.00 10.00 H new ATOM 340 N ILE A 21 3.777 7.349 -6.100 1.00 10.00 N ATOM 341 CA ILE A 21 2.519 8.094 -6.037 1.00 10.00 C ATOM 342 C ILE A 21 2.307 8.616 -4.607 1.00 10.00 C ATOM 343 O ILE A 21 2.032 9.794 -4.384 1.00 10.00 O ATOM 344 CB ILE A 21 1.328 7.208 -6.484 1.00 10.00 C ATOM 345 CG1 ILE A 21 1.668 6.407 -7.762 1.00 10.00 C ATOM 346 CG2 ILE A 21 0.090 8.098 -6.682 1.00 10.00 C ATOM 347 CD1 ILE A 21 0.525 5.555 -8.327 1.00 10.00 C ATOM 0 H ILE A 21 3.650 6.357 -6.298 1.00 10.00 H new ATOM 0 HA ILE A 21 2.572 8.941 -6.721 1.00 10.00 H new ATOM 0 HB ILE A 21 1.115 6.473 -5.708 1.00 10.00 H new ATOM 0 HG12 ILE A 21 1.993 7.106 -8.533 1.00 10.00 H new ATOM 0 HG13 ILE A 21 2.514 5.754 -7.547 1.00 10.00 H new ATOM 0 HG21 ILE A 21 -0.753 7.483 -6.997 1.00 10.00 H new ATOM 0 HG22 ILE A 21 -0.154 8.596 -5.744 1.00 10.00 H new ATOM 0 HG23 ILE A 21 0.299 8.847 -7.446 1.00 10.00 H new ATOM 0 HD11 ILE A 21 0.867 5.034 -9.222 1.00 10.00 H new ATOM 0 HD12 ILE A 21 0.211 4.826 -7.580 1.00 10.00 H new ATOM 0 HD13 ILE A 21 -0.317 6.199 -8.581 1.00 10.00 H new ATOM 359 N ILE A 22 2.512 7.733 -3.625 1.00 10.00 N ATOM 360 CA ILE A 22 2.302 8.006 -2.193 1.00 10.00 C ATOM 361 C ILE A 22 3.366 8.964 -1.637 1.00 10.00 C ATOM 362 O ILE A 22 3.069 9.827 -0.816 1.00 10.00 O ATOM 363 CB ILE A 22 2.260 6.680 -1.401 1.00 10.00 C ATOM 364 CG1 ILE A 22 1.248 5.652 -1.965 1.00 10.00 C ATOM 365 CG2 ILE A 22 1.924 6.929 0.076 1.00 10.00 C ATOM 366 CD1 ILE A 22 -0.100 6.218 -2.414 1.00 10.00 C ATOM 0 H ILE A 22 2.837 6.783 -3.805 1.00 10.00 H new ATOM 0 HA ILE A 22 1.340 8.506 -2.077 1.00 10.00 H new ATOM 0 HB ILE A 22 3.260 6.258 -1.502 1.00 10.00 H new ATOM 0 HG12 ILE A 22 1.708 5.146 -2.814 1.00 10.00 H new ATOM 0 HG13 ILE A 22 1.066 4.894 -1.203 1.00 10.00 H new ATOM 0 HG21 ILE A 22 1.901 5.979 0.609 1.00 10.00 H new ATOM 0 HG22 ILE A 22 2.683 7.575 0.518 1.00 10.00 H new ATOM 0 HG23 ILE A 22 0.949 7.411 0.151 1.00 10.00 H new ATOM 0 HD11 ILE A 22 -0.727 5.410 -2.790 1.00 10.00 H new ATOM 0 HD12 ILE A 22 -0.594 6.696 -1.568 1.00 10.00 H new ATOM 0 HD13 ILE A 22 0.059 6.952 -3.204 1.00 10.00 H new ATOM 378 N GLN A 23 4.593 8.880 -2.152 1.00 10.00 N ATOM 379 CA GLN A 23 5.710 9.793 -1.871 1.00 10.00 C ATOM 380 C GLN A 23 5.505 11.240 -2.389 1.00 10.00 C ATOM 381 O GLN A 23 6.370 12.095 -2.182 1.00 10.00 O ATOM 382 CB GLN A 23 6.987 9.138 -2.430 1.00 10.00 C ATOM 383 CG GLN A 23 7.454 7.991 -1.513 1.00 10.00 C ATOM 384 CD GLN A 23 8.578 7.143 -2.108 1.00 10.00 C ATOM 385 OE1 GLN A 23 9.458 7.606 -2.824 1.00 10.00 O ATOM 386 NE2 GLN A 23 8.596 5.862 -1.820 1.00 10.00 N ATOM 0 H GLN A 23 4.851 8.141 -2.807 1.00 10.00 H new ATOM 0 HA GLN A 23 5.787 9.930 -0.792 1.00 10.00 H new ATOM 0 HB2 GLN A 23 6.797 8.755 -3.433 1.00 10.00 H new ATOM 0 HB3 GLN A 23 7.776 9.884 -2.518 1.00 10.00 H new ATOM 0 HG2 GLN A 23 7.791 8.411 -0.565 1.00 10.00 H new ATOM 0 HG3 GLN A 23 6.603 7.346 -1.292 1.00 10.00 H new ATOM 0 HE21 GLN A 23 7.870 5.463 -1.225 1.00 10.00 H new ATOM 0 HE22 GLN A 23 9.336 5.266 -2.191 1.00 10.00 H new ATOM 395 N GLN A 24 4.360 11.540 -3.018 1.00 10.00 N ATOM 396 CA GLN A 24 3.942 12.881 -3.477 1.00 10.00 C ATOM 397 C GLN A 24 2.539 13.237 -2.964 1.00 10.00 C ATOM 398 O GLN A 24 2.271 14.383 -2.596 1.00 10.00 O ATOM 399 CB GLN A 24 3.933 12.937 -5.015 1.00 10.00 C ATOM 400 CG GLN A 24 5.272 12.534 -5.627 1.00 10.00 C ATOM 401 CD GLN A 24 5.210 12.453 -7.149 1.00 10.00 C ATOM 402 OE1 GLN A 24 5.215 13.450 -7.861 1.00 10.00 O ATOM 403 NE2 GLN A 24 5.144 11.261 -7.703 1.00 10.00 N ATOM 0 H GLN A 24 3.665 10.825 -3.233 1.00 10.00 H new ATOM 0 HA GLN A 24 4.658 13.600 -3.078 1.00 10.00 H new ATOM 0 HB2 GLN A 24 3.152 12.278 -5.394 1.00 10.00 H new ATOM 0 HB3 GLN A 24 3.681 13.948 -5.336 1.00 10.00 H new ATOM 0 HG2 GLN A 24 6.035 13.255 -5.334 1.00 10.00 H new ATOM 0 HG3 GLN A 24 5.577 11.567 -5.226 1.00 10.00 H new ATOM 0 HE21 GLN A 24 5.139 10.426 -7.117 1.00 10.00 H new ATOM 0 HE22 GLN A 24 5.098 11.172 -8.718 1.00 10.00 H new ATOM 412 N ASN A 25 1.669 12.229 -2.883 1.00 10.00 N ATOM 413 CA ASN A 25 0.317 12.298 -2.320 1.00 10.00 C ATOM 414 C ASN A 25 0.088 11.196 -1.261 1.00 10.00 C ATOM 415 O ASN A 25 -0.536 10.171 -1.554 1.00 10.00 O ATOM 416 CB ASN A 25 -0.730 12.288 -3.453 1.00 10.00 C ATOM 417 CG ASN A 25 -1.075 13.692 -3.909 1.00 10.00 C ATOM 418 OD1 ASN A 25 -0.695 14.147 -4.980 1.00 10.00 O ATOM 419 ND2 ASN A 25 -1.808 14.425 -3.097 1.00 10.00 N ATOM 0 H ASN A 25 1.898 11.296 -3.225 1.00 10.00 H new ATOM 0 HA ASN A 25 0.200 13.241 -1.787 1.00 10.00 H new ATOM 0 HB2 ASN A 25 -0.347 11.715 -4.297 1.00 10.00 H new ATOM 0 HB3 ASN A 25 -1.634 11.784 -3.109 1.00 10.00 H new ATOM 0 HD21 ASN A 25 -2.062 15.377 -3.359 1.00 10.00 H new ATOM 0 HD22 ASN A 25 -2.122 14.040 -2.206 1.00 10.00 H new ATOM 426 N PRO A 26 0.556 11.391 -0.010 1.00 10.00 N ATOM 427 CA PRO A 26 0.357 10.425 1.076 1.00 10.00 C ATOM 428 C PRO A 26 -1.121 10.254 1.468 1.00 10.00 C ATOM 429 O PRO A 26 -1.508 9.208 1.991 1.00 10.00 O ATOM 430 CB PRO A 26 1.215 10.937 2.235 1.00 10.00 C ATOM 431 CG PRO A 26 1.282 12.441 1.994 1.00 10.00 C ATOM 432 CD PRO A 26 1.312 12.540 0.474 1.00 10.00 C ATOM 0 HA PRO A 26 0.657 9.424 0.767 1.00 10.00 H new ATOM 0 HB2 PRO A 26 0.765 10.705 3.200 1.00 10.00 H new ATOM 0 HB3 PRO A 26 2.207 10.485 2.230 1.00 10.00 H new ATOM 0 HG2 PRO A 26 0.419 12.957 2.416 1.00 10.00 H new ATOM 0 HG3 PRO A 26 2.170 12.884 2.445 1.00 10.00 H new ATOM 0 HD2 PRO A 26 0.866 13.474 0.133 1.00 10.00 H new ATOM 0 HD3 PRO A 26 2.336 12.521 0.100 1.00 10.00 H new ATOM 440 N SER A 27 -1.968 11.234 1.137 1.00 10.00 N ATOM 441 CA SER A 27 -3.435 11.157 1.192 1.00 10.00 C ATOM 442 C SER A 27 -4.045 10.002 0.380 1.00 10.00 C ATOM 443 O SER A 27 -5.177 9.597 0.654 1.00 10.00 O ATOM 444 CB SER A 27 -4.027 12.490 0.717 1.00 10.00 C ATOM 445 OG SER A 27 -3.496 12.869 -0.550 1.00 10.00 O ATOM 0 H SER A 27 -1.638 12.142 0.809 1.00 10.00 H new ATOM 0 HA SER A 27 -3.691 10.954 2.232 1.00 10.00 H new ATOM 0 HB2 SER A 27 -5.112 12.405 0.649 1.00 10.00 H new ATOM 0 HB3 SER A 27 -3.814 13.267 1.451 1.00 10.00 H new ATOM 0 HG SER A 27 -3.892 13.721 -0.829 1.00 10.00 H new ATOM 451 N LEU A 28 -3.303 9.430 -0.580 1.00 10.00 N ATOM 452 CA LEU A 28 -3.728 8.292 -1.402 1.00 10.00 C ATOM 453 C LEU A 28 -3.168 6.937 -0.930 1.00 10.00 C ATOM 454 O LEU A 28 -3.422 5.928 -1.583 1.00 10.00 O ATOM 455 CB LEU A 28 -3.382 8.556 -2.880 1.00 10.00 C ATOM 456 CG LEU A 28 -4.044 9.801 -3.502 1.00 10.00 C ATOM 457 CD1 LEU A 28 -3.726 9.821 -4.996 1.00 10.00 C ATOM 458 CD2 LEU A 28 -5.567 9.829 -3.350 1.00 10.00 C ATOM 0 H LEU A 28 -2.365 9.757 -0.811 1.00 10.00 H new ATOM 0 HA LEU A 28 -4.809 8.209 -1.288 1.00 10.00 H new ATOM 0 HB2 LEU A 28 -2.300 8.657 -2.970 1.00 10.00 H new ATOM 0 HB3 LEU A 28 -3.670 7.682 -3.465 1.00 10.00 H new ATOM 0 HG LEU A 28 -3.646 10.667 -2.972 1.00 10.00 H new ATOM 0 HD11 LEU A 28 -4.187 10.696 -5.454 1.00 10.00 H new ATOM 0 HD12 LEU A 28 -2.646 9.863 -5.138 1.00 10.00 H new ATOM 0 HD13 LEU A 28 -4.118 8.918 -5.464 1.00 10.00 H new ATOM 0 HD21 LEU A 28 -5.962 10.734 -3.812 1.00 10.00 H new ATOM 0 HD22 LEU A 28 -5.998 8.955 -3.838 1.00 10.00 H new ATOM 0 HD23 LEU A 28 -5.827 9.818 -2.292 1.00 10.00 H new ATOM 470 N LEU A 29 -2.453 6.868 0.201 1.00 10.00 N ATOM 471 CA LEU A 29 -2.092 5.588 0.831 1.00 10.00 C ATOM 472 C LEU A 29 -3.324 4.686 1.084 1.00 10.00 C ATOM 473 O LEU A 29 -3.326 3.553 0.594 1.00 10.00 O ATOM 474 CB LEU A 29 -1.251 5.853 2.096 1.00 10.00 C ATOM 475 CG LEU A 29 -0.797 4.594 2.857 1.00 10.00 C ATOM 476 CD1 LEU A 29 -0.041 3.605 1.968 1.00 10.00 C ATOM 477 CD2 LEU A 29 0.111 4.995 4.019 1.00 10.00 C ATOM 0 H LEU A 29 -2.111 7.688 0.702 1.00 10.00 H new ATOM 0 HA LEU A 29 -1.474 5.016 0.139 1.00 10.00 H new ATOM 0 HB2 LEU A 29 -0.368 6.425 1.812 1.00 10.00 H new ATOM 0 HB3 LEU A 29 -1.831 6.479 2.774 1.00 10.00 H new ATOM 0 HG LEU A 29 -1.700 4.100 3.216 1.00 10.00 H new ATOM 0 HD11 LEU A 29 0.254 2.737 2.558 1.00 10.00 H new ATOM 0 HD12 LEU A 29 -0.686 3.285 1.150 1.00 10.00 H new ATOM 0 HD13 LEU A 29 0.848 4.087 1.562 1.00 10.00 H new ATOM 0 HD21 LEU A 29 0.431 4.102 4.556 1.00 10.00 H new ATOM 0 HD22 LEU A 29 0.985 5.519 3.633 1.00 10.00 H new ATOM 0 HD23 LEU A 29 -0.435 5.650 4.698 1.00 10.00 H new ATOM 489 N PRO A 30 -4.408 5.174 1.731 1.00 10.00 N ATOM 490 CA PRO A 30 -5.689 4.467 1.802 1.00 10.00 C ATOM 491 C PRO A 30 -6.182 3.974 0.443 1.00 10.00 C ATOM 492 O PRO A 30 -6.541 2.812 0.271 1.00 10.00 O ATOM 493 CB PRO A 30 -6.695 5.472 2.372 1.00 10.00 C ATOM 494 CG PRO A 30 -5.873 6.548 3.061 1.00 10.00 C ATOM 495 CD PRO A 30 -4.456 6.405 2.513 1.00 10.00 C ATOM 0 HA PRO A 30 -5.574 3.576 2.420 1.00 10.00 H new ATOM 0 HB2 PRO A 30 -7.310 5.899 1.580 1.00 10.00 H new ATOM 0 HB3 PRO A 30 -7.372 4.989 3.076 1.00 10.00 H new ATOM 0 HG2 PRO A 30 -6.274 7.540 2.853 1.00 10.00 H new ATOM 0 HG3 PRO A 30 -5.888 6.419 4.143 1.00 10.00 H new ATOM 0 HD2 PRO A 30 -4.197 7.263 1.893 1.00 10.00 H new ATOM 0 HD3 PRO A 30 -3.732 6.370 3.327 1.00 10.00 H new ATOM 503 N ALA A 31 -6.150 4.873 -0.536 1.00 10.00 N ATOM 504 CA ALA A 31 -6.586 4.639 -1.903 1.00 10.00 C ATOM 505 C ALA A 31 -5.690 3.667 -2.702 1.00 10.00 C ATOM 506 O ALA A 31 -6.083 3.259 -3.795 1.00 10.00 O ATOM 507 CB ALA A 31 -6.713 6.008 -2.574 1.00 10.00 C ATOM 0 H ALA A 31 -5.805 5.822 -0.390 1.00 10.00 H new ATOM 0 HA ALA A 31 -7.547 4.125 -1.884 1.00 10.00 H new ATOM 0 HB1 ALA A 31 -7.039 5.879 -3.606 1.00 10.00 H new ATOM 0 HB2 ALA A 31 -7.444 6.611 -2.035 1.00 10.00 H new ATOM 0 HB3 ALA A 31 -5.746 6.511 -2.560 1.00 10.00 H new ATOM 513 N LEU A 32 -4.530 3.244 -2.175 1.00 10.00 N ATOM 514 CA LEU A 32 -3.695 2.201 -2.776 1.00 10.00 C ATOM 515 C LEU A 32 -3.895 0.874 -2.044 1.00 10.00 C ATOM 516 O LEU A 32 -4.027 -0.161 -2.687 1.00 10.00 O ATOM 517 CB LEU A 32 -2.234 2.656 -2.711 1.00 10.00 C ATOM 518 CG LEU A 32 -1.192 1.638 -3.206 1.00 10.00 C ATOM 519 CD1 LEU A 32 -1.470 1.171 -4.636 1.00 10.00 C ATOM 520 CD2 LEU A 32 0.196 2.279 -3.119 1.00 10.00 C ATOM 0 H LEU A 32 -4.144 3.623 -1.310 1.00 10.00 H new ATOM 0 HA LEU A 32 -3.978 2.044 -3.817 1.00 10.00 H new ATOM 0 HB2 LEU A 32 -2.131 3.568 -3.299 1.00 10.00 H new ATOM 0 HB3 LEU A 32 -1.999 2.914 -1.678 1.00 10.00 H new ATOM 0 HG LEU A 32 -1.246 0.754 -2.571 1.00 10.00 H new ATOM 0 HD11 LEU A 32 -0.707 0.454 -4.939 1.00 10.00 H new ATOM 0 HD12 LEU A 32 -2.451 0.698 -4.680 1.00 10.00 H new ATOM 0 HD13 LEU A 32 -1.450 2.028 -5.309 1.00 10.00 H new ATOM 0 HD21 LEU A 32 0.947 1.569 -3.467 1.00 10.00 H new ATOM 0 HD22 LEU A 32 0.224 3.172 -3.743 1.00 10.00 H new ATOM 0 HD23 LEU A 32 0.406 2.552 -2.085 1.00 10.00 H new ATOM 532 N LEU A 33 -4.022 0.905 -0.717 1.00 10.00 N ATOM 533 CA LEU A 33 -4.428 -0.249 0.087 1.00 10.00 C ATOM 534 C LEU A 33 -5.799 -0.783 -0.366 1.00 10.00 C ATOM 535 O LEU A 33 -5.967 -1.988 -0.545 1.00 10.00 O ATOM 536 CB LEU A 33 -4.438 0.174 1.564 1.00 10.00 C ATOM 537 CG LEU A 33 -3.038 0.526 2.105 1.00 10.00 C ATOM 538 CD1 LEU A 33 -3.169 1.490 3.278 1.00 10.00 C ATOM 539 CD2 LEU A 33 -2.283 -0.722 2.557 1.00 10.00 C ATOM 0 H LEU A 33 -3.844 1.743 -0.163 1.00 10.00 H new ATOM 0 HA LEU A 33 -3.721 -1.067 -0.048 1.00 10.00 H new ATOM 0 HB2 LEU A 33 -5.094 1.036 1.684 1.00 10.00 H new ATOM 0 HB3 LEU A 33 -4.860 -0.633 2.163 1.00 10.00 H new ATOM 0 HG LEU A 33 -2.474 0.993 1.298 1.00 10.00 H new ATOM 0 HD11 LEU A 33 -2.178 1.737 3.658 1.00 10.00 H new ATOM 0 HD12 LEU A 33 -3.668 2.401 2.947 1.00 10.00 H new ATOM 0 HD13 LEU A 33 -3.755 1.023 4.069 1.00 10.00 H new ATOM 0 HD21 LEU A 33 -1.300 -0.437 2.932 1.00 10.00 H new ATOM 0 HD22 LEU A 33 -2.843 -1.220 3.348 1.00 10.00 H new ATOM 0 HD23 LEU A 33 -2.166 -1.402 1.713 1.00 10.00 H new ATOM 551 N GLN A 34 -6.750 0.108 -0.668 1.00 10.00 N ATOM 552 CA GLN A 34 -8.021 -0.257 -1.302 1.00 10.00 C ATOM 553 C GLN A 34 -7.827 -0.915 -2.678 1.00 10.00 C ATOM 554 O GLN A 34 -8.545 -1.866 -2.989 1.00 10.00 O ATOM 555 CB GLN A 34 -8.921 0.987 -1.428 1.00 10.00 C ATOM 556 CG GLN A 34 -9.558 1.417 -0.092 1.00 10.00 C ATOM 557 CD GLN A 34 -10.587 0.421 0.447 1.00 10.00 C ATOM 558 OE1 GLN A 34 -11.323 -0.228 -0.286 1.00 10.00 O ATOM 559 NE2 GLN A 34 -10.673 0.241 1.747 1.00 10.00 N ATOM 0 H GLN A 34 -6.659 1.106 -0.479 1.00 10.00 H new ATOM 0 HA GLN A 34 -8.502 -0.996 -0.661 1.00 10.00 H new ATOM 0 HB2 GLN A 34 -8.332 1.814 -1.825 1.00 10.00 H new ATOM 0 HB3 GLN A 34 -9.711 0.783 -2.150 1.00 10.00 H new ATOM 0 HG2 GLN A 34 -8.771 1.550 0.650 1.00 10.00 H new ATOM 0 HG3 GLN A 34 -10.038 2.387 -0.224 1.00 10.00 H new ATOM 0 HE21 GLN A 34 -10.070 0.771 2.376 1.00 10.00 H new ATOM 0 HE22 GLN A 34 -11.343 -0.428 2.126 1.00 10.00 H new ATOM 568 N GLN A 35 -6.855 -0.470 -3.488 1.00 10.00 N ATOM 569 CA GLN A 35 -6.622 -1.065 -4.816 1.00 10.00 C ATOM 570 C GLN A 35 -5.928 -2.424 -4.725 1.00 10.00 C ATOM 571 O GLN A 35 -6.274 -3.342 -5.468 1.00 10.00 O ATOM 572 CB GLN A 35 -5.819 -0.116 -5.718 1.00 10.00 C ATOM 573 CG GLN A 35 -6.710 1.005 -6.263 1.00 10.00 C ATOM 574 CD GLN A 35 -5.920 1.981 -7.132 1.00 10.00 C ATOM 575 OE1 GLN A 35 -5.685 1.763 -8.315 1.00 10.00 O ATOM 576 NE2 GLN A 35 -5.475 3.092 -6.584 1.00 10.00 N ATOM 0 H GLN A 35 -6.221 0.293 -3.251 1.00 10.00 H new ATOM 0 HA GLN A 35 -7.603 -1.224 -5.263 1.00 10.00 H new ATOM 0 HB2 GLN A 35 -4.991 0.314 -5.155 1.00 10.00 H new ATOM 0 HB3 GLN A 35 -5.385 -0.676 -6.546 1.00 10.00 H new ATOM 0 HG2 GLN A 35 -7.522 0.573 -6.847 1.00 10.00 H new ATOM 0 HG3 GLN A 35 -7.166 1.544 -5.433 1.00 10.00 H new ATOM 0 HE21 GLN A 35 -5.663 3.286 -5.601 1.00 10.00 H new ATOM 0 HE22 GLN A 35 -4.942 3.758 -7.143 1.00 10.00 H new ATOM 585 N ILE A 36 -5.025 -2.597 -3.761 1.00 10.00 N ATOM 586 CA ILE A 36 -4.479 -3.904 -3.397 1.00 10.00 C ATOM 587 C ILE A 36 -5.616 -4.830 -2.932 1.00 10.00 C ATOM 588 O ILE A 36 -5.662 -5.975 -3.355 1.00 10.00 O ATOM 589 CB ILE A 36 -3.353 -3.752 -2.360 1.00 10.00 C ATOM 590 CG1 ILE A 36 -2.171 -2.942 -2.948 1.00 10.00 C ATOM 591 CG2 ILE A 36 -2.860 -5.149 -1.932 1.00 10.00 C ATOM 592 CD1 ILE A 36 -1.215 -2.419 -1.872 1.00 10.00 C ATOM 0 H ILE A 36 -4.649 -1.828 -3.206 1.00 10.00 H new ATOM 0 HA ILE A 36 -4.023 -4.372 -4.269 1.00 10.00 H new ATOM 0 HB ILE A 36 -3.744 -3.215 -1.495 1.00 10.00 H new ATOM 0 HG12 ILE A 36 -1.617 -3.571 -3.645 1.00 10.00 H new ATOM 0 HG13 ILE A 36 -2.562 -2.100 -3.520 1.00 10.00 H new ATOM 0 HG21 ILE A 36 -2.062 -5.044 -1.197 1.00 10.00 H new ATOM 0 HG22 ILE A 36 -3.686 -5.708 -1.493 1.00 10.00 H new ATOM 0 HG23 ILE A 36 -2.483 -5.684 -2.803 1.00 10.00 H new ATOM 0 HD11 ILE A 36 -0.407 -1.860 -2.344 1.00 10.00 H new ATOM 0 HD12 ILE A 36 -1.758 -1.766 -1.189 1.00 10.00 H new ATOM 0 HD13 ILE A 36 -0.798 -3.259 -1.316 1.00 10.00 H new ATOM 604 N GLY A 37 -6.607 -4.347 -2.172 1.00 10.00 N ATOM 605 CA GLY A 37 -7.813 -5.121 -1.847 1.00 10.00 C ATOM 606 C GLY A 37 -8.670 -5.544 -3.054 1.00 10.00 C ATOM 607 O GLY A 37 -9.385 -6.543 -2.956 1.00 10.00 O ATOM 0 H GLY A 37 -6.596 -3.411 -1.766 1.00 10.00 H new ATOM 0 HA2 GLY A 37 -7.514 -6.017 -1.303 1.00 10.00 H new ATOM 0 HA3 GLY A 37 -8.432 -4.531 -1.172 1.00 10.00 H new ATOM 611 N ARG A 38 -8.591 -4.844 -4.199 1.00 10.00 N ATOM 612 CA ARG A 38 -9.230 -5.263 -5.465 1.00 10.00 C ATOM 613 C ARG A 38 -8.376 -6.248 -6.276 1.00 10.00 C ATOM 614 O ARG A 38 -8.907 -7.224 -6.806 1.00 10.00 O ATOM 615 CB ARG A 38 -9.584 -4.038 -6.328 1.00 10.00 C ATOM 616 CG ARG A 38 -10.503 -3.008 -5.652 1.00 10.00 C ATOM 617 CD ARG A 38 -11.698 -3.611 -4.896 1.00 10.00 C ATOM 618 NE ARG A 38 -12.598 -2.574 -4.349 1.00 10.00 N ATOM 619 CZ ARG A 38 -12.450 -1.907 -3.215 1.00 10.00 C ATOM 620 NH1 ARG A 38 -11.376 -1.976 -2.486 1.00 10.00 N ATOM 621 NH2 ARG A 38 -13.395 -1.132 -2.768 1.00 10.00 N ATOM 0 H ARG A 38 -8.079 -3.965 -4.276 1.00 10.00 H new ATOM 0 HA ARG A 38 -10.143 -5.789 -5.185 1.00 10.00 H new ATOM 0 HB2 ARG A 38 -8.660 -3.540 -6.621 1.00 10.00 H new ATOM 0 HB3 ARG A 38 -10.064 -4.384 -7.243 1.00 10.00 H new ATOM 0 HG2 ARG A 38 -9.911 -2.416 -4.954 1.00 10.00 H new ATOM 0 HG3 ARG A 38 -10.879 -2.323 -6.412 1.00 10.00 H new ATOM 0 HD2 ARG A 38 -12.260 -4.259 -5.568 1.00 10.00 H new ATOM 0 HD3 ARG A 38 -11.332 -4.237 -4.082 1.00 10.00 H new ATOM 0 HE ARG A 38 -13.422 -2.348 -4.905 1.00 10.00 H new ATOM 0 HH11 ARG A 38 -10.597 -2.565 -2.780 1.00 10.00 H new ATOM 0 HH12 ARG A 38 -11.312 -1.441 -1.620 1.00 10.00 H new ATOM 0 HH21 ARG A 38 -14.264 -1.032 -3.293 1.00 10.00 H new ATOM 0 HH22 ARG A 38 -13.267 -0.624 -1.893 1.00 10.00 H new ATOM 635 N GLU A 39 -7.067 -6.015 -6.369 1.00 10.00 N ATOM 636 CA GLU A 39 -6.137 -6.760 -7.222 1.00 10.00 C ATOM 637 C GLU A 39 -5.525 -8.003 -6.546 1.00 10.00 C ATOM 638 O GLU A 39 -5.247 -9.004 -7.211 1.00 10.00 O ATOM 639 CB GLU A 39 -5.013 -5.791 -7.608 1.00 10.00 C ATOM 640 CG GLU A 39 -5.446 -4.722 -8.623 1.00 10.00 C ATOM 641 CD GLU A 39 -5.768 -5.328 -10.004 1.00 10.00 C ATOM 642 OE1 GLU A 39 -4.825 -5.623 -10.780 1.00 10.00 O ATOM 643 OE2 GLU A 39 -6.967 -5.508 -10.331 1.00 10.00 O ATOM 0 H GLU A 39 -6.608 -5.277 -5.835 1.00 10.00 H new ATOM 0 HA GLU A 39 -6.692 -7.134 -8.083 1.00 10.00 H new ATOM 0 HB2 GLU A 39 -4.644 -5.298 -6.708 1.00 10.00 H new ATOM 0 HB3 GLU A 39 -4.181 -6.359 -8.024 1.00 10.00 H new ATOM 0 HG2 GLU A 39 -6.324 -4.198 -8.244 1.00 10.00 H new ATOM 0 HG3 GLU A 39 -4.653 -3.981 -8.729 1.00 10.00 H new ATOM 650 N ASN A 40 -5.314 -7.944 -5.230 1.00 10.00 N ATOM 651 CA ASN A 40 -4.710 -8.980 -4.392 1.00 10.00 C ATOM 652 C ASN A 40 -5.199 -8.879 -2.921 1.00 10.00 C ATOM 653 O ASN A 40 -4.436 -8.472 -2.038 1.00 10.00 O ATOM 654 CB ASN A 40 -3.169 -8.897 -4.488 1.00 10.00 C ATOM 655 CG ASN A 40 -2.517 -10.204 -4.066 1.00 10.00 C ATOM 656 OD1 ASN A 40 -3.046 -10.969 -3.272 1.00 10.00 O ATOM 657 ND2 ASN A 40 -1.356 -10.518 -4.593 1.00 10.00 N ATOM 0 H ASN A 40 -5.577 -7.121 -4.688 1.00 10.00 H new ATOM 0 HA ASN A 40 -5.027 -9.956 -4.760 1.00 10.00 H new ATOM 0 HB2 ASN A 40 -2.879 -8.657 -5.511 1.00 10.00 H new ATOM 0 HB3 ASN A 40 -2.806 -8.087 -3.856 1.00 10.00 H new ATOM 0 HD21 ASN A 40 -0.901 -11.395 -4.339 1.00 10.00 H new ATOM 0 HD22 ASN A 40 -0.909 -9.885 -5.256 1.00 10.00 H new ATOM 664 N PRO A 41 -6.455 -9.246 -2.603 1.00 10.00 N ATOM 665 CA PRO A 41 -6.972 -9.209 -1.229 1.00 10.00 C ATOM 666 C PRO A 41 -6.172 -10.064 -0.227 1.00 10.00 C ATOM 667 O PRO A 41 -6.240 -9.824 0.979 1.00 10.00 O ATOM 668 CB PRO A 41 -8.441 -9.635 -1.330 1.00 10.00 C ATOM 669 CG PRO A 41 -8.495 -10.443 -2.621 1.00 10.00 C ATOM 670 CD PRO A 41 -7.488 -9.720 -3.510 1.00 10.00 C ATOM 0 HA PRO A 41 -6.870 -8.205 -0.818 1.00 10.00 H new ATOM 0 HB2 PRO A 41 -8.745 -10.233 -0.471 1.00 10.00 H new ATOM 0 HB3 PRO A 41 -9.106 -8.772 -1.369 1.00 10.00 H new ATOM 0 HG2 PRO A 41 -8.218 -11.485 -2.459 1.00 10.00 H new ATOM 0 HG3 PRO A 41 -9.494 -10.443 -3.057 1.00 10.00 H new ATOM 0 HD2 PRO A 41 -7.074 -10.390 -4.263 1.00 10.00 H new ATOM 0 HD3 PRO A 41 -7.955 -8.892 -4.043 1.00 10.00 H new ATOM 678 N GLN A 42 -5.381 -11.030 -0.702 1.00 10.00 N ATOM 679 CA GLN A 42 -4.468 -11.837 0.118 1.00 10.00 C ATOM 680 C GLN A 42 -3.204 -11.061 0.504 1.00 10.00 C ATOM 681 O GLN A 42 -2.772 -11.115 1.655 1.00 10.00 O ATOM 682 CB GLN A 42 -4.066 -13.104 -0.649 1.00 10.00 C ATOM 683 CG GLN A 42 -5.287 -13.872 -1.171 1.00 10.00 C ATOM 684 CD GLN A 42 -4.895 -15.218 -1.781 1.00 10.00 C ATOM 685 OE1 GLN A 42 -4.873 -16.250 -1.121 1.00 10.00 O ATOM 686 NE2 GLN A 42 -4.563 -15.265 -3.056 1.00 10.00 N ATOM 0 H GLN A 42 -5.356 -11.280 -1.691 1.00 10.00 H new ATOM 0 HA GLN A 42 -4.997 -12.099 1.035 1.00 10.00 H new ATOM 0 HB2 GLN A 42 -3.424 -12.832 -1.487 1.00 10.00 H new ATOM 0 HB3 GLN A 42 -3.482 -13.753 0.004 1.00 10.00 H new ATOM 0 HG2 GLN A 42 -5.990 -14.034 -0.354 1.00 10.00 H new ATOM 0 HG3 GLN A 42 -5.802 -13.270 -1.920 1.00 10.00 H new ATOM 0 HE21 GLN A 42 -4.577 -14.414 -3.618 1.00 10.00 H new ATOM 0 HE22 GLN A 42 -4.293 -16.152 -3.480 1.00 10.00 H new ATOM 695 N LEU A 43 -2.618 -10.300 -0.429 1.00 10.00 N ATOM 696 CA LEU A 43 -1.577 -9.313 -0.121 1.00 10.00 C ATOM 697 C LEU A 43 -2.110 -8.231 0.817 1.00 10.00 C ATOM 698 O LEU A 43 -1.381 -7.754 1.679 1.00 10.00 O ATOM 699 CB LEU A 43 -1.092 -8.643 -1.420 1.00 10.00 C ATOM 700 CG LEU A 43 -0.001 -7.575 -1.233 1.00 10.00 C ATOM 701 CD1 LEU A 43 1.228 -8.063 -0.469 1.00 10.00 C ATOM 702 CD2 LEU A 43 0.434 -7.045 -2.598 1.00 10.00 C ATOM 0 H LEU A 43 -2.853 -10.352 -1.420 1.00 10.00 H new ATOM 0 HA LEU A 43 -0.753 -9.834 0.366 1.00 10.00 H new ATOM 0 HB2 LEU A 43 -0.712 -9.415 -2.089 1.00 10.00 H new ATOM 0 HB3 LEU A 43 -1.947 -8.184 -1.915 1.00 10.00 H new ATOM 0 HG LEU A 43 -0.449 -6.789 -0.626 1.00 10.00 H new ATOM 0 HD11 LEU A 43 1.948 -7.250 -0.381 1.00 10.00 H new ATOM 0 HD12 LEU A 43 0.930 -8.393 0.526 1.00 10.00 H new ATOM 0 HD13 LEU A 43 1.684 -8.895 -1.006 1.00 10.00 H new ATOM 0 HD21 LEU A 43 1.207 -6.288 -2.465 1.00 10.00 H new ATOM 0 HD22 LEU A 43 0.828 -7.865 -3.198 1.00 10.00 H new ATOM 0 HD23 LEU A 43 -0.423 -6.603 -3.107 1.00 10.00 H new ATOM 714 N LEU A 44 -3.377 -7.848 0.660 1.00 10.00 N ATOM 715 CA LEU A 44 -3.945 -6.744 1.447 1.00 10.00 C ATOM 716 C LEU A 44 -4.037 -7.111 2.931 1.00 10.00 C ATOM 717 O LEU A 44 -3.514 -6.423 3.805 1.00 10.00 O ATOM 718 CB LEU A 44 -5.326 -6.373 0.885 1.00 10.00 C ATOM 719 CG LEU A 44 -5.871 -4.993 1.297 1.00 10.00 C ATOM 720 CD1 LEU A 44 -6.904 -5.079 2.409 1.00 10.00 C ATOM 721 CD2 LEU A 44 -4.833 -3.932 1.676 1.00 10.00 C ATOM 0 H LEU A 44 -4.027 -8.278 0.003 1.00 10.00 H new ATOM 0 HA LEU A 44 -3.285 -5.880 1.369 1.00 10.00 H new ATOM 0 HB2 LEU A 44 -5.277 -6.413 -0.203 1.00 10.00 H new ATOM 0 HB3 LEU A 44 -6.041 -7.133 1.199 1.00 10.00 H new ATOM 0 HG LEU A 44 -6.330 -4.653 0.369 1.00 10.00 H new ATOM 0 HD11 LEU A 44 -7.254 -4.077 2.659 1.00 10.00 H new ATOM 0 HD12 LEU A 44 -7.747 -5.685 2.077 1.00 10.00 H new ATOM 0 HD13 LEU A 44 -6.453 -5.536 3.290 1.00 10.00 H new ATOM 0 HD21 LEU A 44 -5.341 -3.006 1.946 1.00 10.00 H new ATOM 0 HD22 LEU A 44 -4.245 -4.284 2.524 1.00 10.00 H new ATOM 0 HD23 LEU A 44 -4.173 -3.749 0.828 1.00 10.00 H new ATOM 733 N GLN A 45 -4.641 -8.266 3.185 1.00 10.00 N ATOM 734 CA GLN A 45 -4.657 -8.921 4.502 1.00 10.00 C ATOM 735 C GLN A 45 -3.248 -9.170 5.085 1.00 10.00 C ATOM 736 O GLN A 45 -3.064 -9.065 6.298 1.00 10.00 O ATOM 737 CB GLN A 45 -5.450 -10.234 4.408 1.00 10.00 C ATOM 738 CG GLN A 45 -6.960 -9.977 4.264 1.00 10.00 C ATOM 739 CD GLN A 45 -7.718 -11.258 3.931 1.00 10.00 C ATOM 740 OE1 GLN A 45 -8.257 -11.946 4.790 1.00 10.00 O ATOM 741 NE2 GLN A 45 -7.782 -11.626 2.669 1.00 10.00 N ATOM 0 H GLN A 45 -5.146 -8.790 2.471 1.00 10.00 H new ATOM 0 HA GLN A 45 -5.145 -8.237 5.197 1.00 10.00 H new ATOM 0 HB2 GLN A 45 -5.096 -10.813 3.555 1.00 10.00 H new ATOM 0 HB3 GLN A 45 -5.266 -10.835 5.299 1.00 10.00 H new ATOM 0 HG2 GLN A 45 -7.348 -9.555 5.191 1.00 10.00 H new ATOM 0 HG3 GLN A 45 -7.131 -9.238 3.481 1.00 10.00 H new ATOM 0 HE21 GLN A 45 -7.336 -11.058 1.949 1.00 10.00 H new ATOM 0 HE22 GLN A 45 -8.278 -12.479 2.411 1.00 10.00 H new ATOM 750 N GLN A 46 -2.236 -9.462 4.261 1.00 10.00 N ATOM 751 CA GLN A 46 -0.837 -9.585 4.704 1.00 10.00 C ATOM 752 C GLN A 46 -0.195 -8.234 5.054 1.00 10.00 C ATOM 753 O GLN A 46 0.453 -8.116 6.091 1.00 10.00 O ATOM 754 CB GLN A 46 -0.026 -10.282 3.605 1.00 10.00 C ATOM 755 CG GLN A 46 -0.235 -11.800 3.652 1.00 10.00 C ATOM 756 CD GLN A 46 0.455 -12.496 2.483 1.00 10.00 C ATOM 757 OE1 GLN A 46 1.583 -12.966 2.568 1.00 10.00 O ATOM 758 NE2 GLN A 46 -0.199 -12.576 1.346 1.00 10.00 N ATOM 0 H GLN A 46 -2.362 -9.621 3.261 1.00 10.00 H new ATOM 0 HA GLN A 46 -0.833 -10.175 5.620 1.00 10.00 H new ATOM 0 HB2 GLN A 46 -0.325 -9.900 2.629 1.00 10.00 H new ATOM 0 HB3 GLN A 46 1.033 -10.052 3.727 1.00 10.00 H new ATOM 0 HG2 GLN A 46 0.154 -12.193 4.591 1.00 10.00 H new ATOM 0 HG3 GLN A 46 -1.302 -12.022 3.631 1.00 10.00 H new ATOM 0 HE21 GLN A 46 -1.139 -12.186 1.270 1.00 10.00 H new ATOM 0 HE22 GLN A 46 0.233 -13.028 0.540 1.00 10.00 H new ATOM 767 N ILE A 47 -0.410 -7.193 4.247 1.00 10.00 N ATOM 768 CA ILE A 47 0.001 -5.817 4.557 1.00 10.00 C ATOM 769 C ILE A 47 -0.664 -5.332 5.851 1.00 10.00 C ATOM 770 O ILE A 47 -0.005 -4.695 6.664 1.00 10.00 O ATOM 771 CB ILE A 47 -0.270 -4.887 3.354 1.00 10.00 C ATOM 772 CG1 ILE A 47 0.788 -5.185 2.268 1.00 10.00 C ATOM 773 CG2 ILE A 47 -0.227 -3.401 3.761 1.00 10.00 C ATOM 774 CD1 ILE A 47 0.493 -4.508 0.930 1.00 10.00 C ATOM 0 H ILE A 47 -0.881 -7.281 3.346 1.00 10.00 H new ATOM 0 HA ILE A 47 1.076 -5.795 4.734 1.00 10.00 H new ATOM 0 HB ILE A 47 -1.272 -5.078 2.970 1.00 10.00 H new ATOM 0 HG12 ILE A 47 1.765 -4.859 2.624 1.00 10.00 H new ATOM 0 HG13 ILE A 47 0.848 -6.263 2.116 1.00 10.00 H new ATOM 0 HG21 ILE A 47 -0.422 -2.779 2.888 1.00 10.00 H new ATOM 0 HG22 ILE A 47 -0.986 -3.210 4.520 1.00 10.00 H new ATOM 0 HG23 ILE A 47 0.757 -3.162 4.164 1.00 10.00 H new ATOM 0 HD11 ILE A 47 1.276 -4.760 0.214 1.00 10.00 H new ATOM 0 HD12 ILE A 47 -0.469 -4.853 0.552 1.00 10.00 H new ATOM 0 HD13 ILE A 47 0.462 -3.427 1.068 1.00 10.00 H new ATOM 786 N SER A 48 -1.925 -5.692 6.103 1.00 10.00 N ATOM 787 CA SER A 48 -2.616 -5.378 7.366 1.00 10.00 C ATOM 788 C SER A 48 -1.935 -6.035 8.583 1.00 10.00 C ATOM 789 O SER A 48 -1.750 -5.398 9.624 1.00 10.00 O ATOM 790 CB SER A 48 -4.084 -5.809 7.265 1.00 10.00 C ATOM 791 OG SER A 48 -4.819 -5.346 8.387 1.00 10.00 O ATOM 0 H SER A 48 -2.500 -6.210 5.439 1.00 10.00 H new ATOM 0 HA SER A 48 -2.561 -4.301 7.522 1.00 10.00 H new ATOM 0 HB2 SER A 48 -4.522 -5.414 6.348 1.00 10.00 H new ATOM 0 HB3 SER A 48 -4.146 -6.896 7.206 1.00 10.00 H new ATOM 0 HG SER A 48 -5.754 -5.629 8.305 1.00 10.00 H new ATOM 797 N GLN A 49 -1.478 -7.284 8.432 1.00 10.00 N ATOM 798 CA GLN A 49 -0.711 -8.036 9.439 1.00 10.00 C ATOM 799 C GLN A 49 0.742 -7.547 9.637 1.00 10.00 C ATOM 800 O GLN A 49 1.362 -7.880 10.651 1.00 10.00 O ATOM 801 CB GLN A 49 -0.725 -9.526 9.048 1.00 10.00 C ATOM 802 CG GLN A 49 -2.080 -10.177 9.363 1.00 10.00 C ATOM 803 CD GLN A 49 -2.183 -11.574 8.758 1.00 10.00 C ATOM 804 OE1 GLN A 49 -1.854 -12.582 9.371 1.00 10.00 O ATOM 805 NE2 GLN A 49 -2.639 -11.682 7.529 1.00 10.00 N ATOM 0 H GLN A 49 -1.636 -7.819 7.578 1.00 10.00 H new ATOM 0 HA GLN A 49 -1.198 -7.870 10.400 1.00 10.00 H new ATOM 0 HB2 GLN A 49 -0.510 -9.626 7.984 1.00 10.00 H new ATOM 0 HB3 GLN A 49 0.066 -10.051 9.584 1.00 10.00 H new ATOM 0 HG2 GLN A 49 -2.214 -10.236 10.443 1.00 10.00 H new ATOM 0 HG3 GLN A 49 -2.884 -9.551 8.976 1.00 10.00 H new ATOM 0 HE21 GLN A 49 -2.915 -10.847 7.012 1.00 10.00 H new ATOM 0 HE22 GLN A 49 -2.717 -12.601 7.093 1.00 10.00 H new ATOM 814 N HIS A 50 1.289 -6.750 8.710 1.00 10.00 N ATOM 815 CA HIS A 50 2.707 -6.348 8.658 1.00 10.00 C ATOM 816 C HIS A 50 2.887 -4.836 8.389 1.00 10.00 C ATOM 817 O HIS A 50 3.898 -4.409 7.827 1.00 10.00 O ATOM 818 CB HIS A 50 3.428 -7.204 7.593 1.00 10.00 C ATOM 819 CG HIS A 50 3.324 -8.703 7.783 1.00 10.00 C ATOM 820 ND1 HIS A 50 3.440 -9.401 8.966 1.00 10.00 N ATOM 821 CD2 HIS A 50 3.106 -9.629 6.797 1.00 10.00 C ATOM 822 CE1 HIS A 50 3.284 -10.709 8.703 1.00 10.00 C ATOM 823 NE2 HIS A 50 3.081 -10.901 7.387 1.00 10.00 N ATOM 0 H HIS A 50 0.740 -6.352 7.948 1.00 10.00 H new ATOM 0 HA HIS A 50 3.154 -6.527 9.636 1.00 10.00 H new ATOM 0 HB2 HIS A 50 3.023 -6.950 6.613 1.00 10.00 H new ATOM 0 HB3 HIS A 50 4.483 -6.929 7.583 1.00 10.00 H new ATOM 0 HD2 HIS A 50 2.976 -9.416 5.746 1.00 10.00 H new ATOM 0 HE1 HIS A 50 3.317 -11.495 9.443 1.00 10.00 H new ATOM 0 HE2 HIS A 50 2.938 -11.793 6.913 1.00 10.00 H new ATOM 831 N GLN A 51 1.891 -4.015 8.738 1.00 10.00 N ATOM 832 CA GLN A 51 1.721 -2.665 8.187 1.00 10.00 C ATOM 833 C GLN A 51 2.888 -1.709 8.481 1.00 10.00 C ATOM 834 O GLN A 51 3.270 -0.924 7.614 1.00 10.00 O ATOM 835 CB GLN A 51 0.376 -2.096 8.675 1.00 10.00 C ATOM 836 CG GLN A 51 -0.165 -1.044 7.698 1.00 10.00 C ATOM 837 CD GLN A 51 -1.511 -0.470 8.139 1.00 10.00 C ATOM 838 OE1 GLN A 51 -1.714 -0.073 9.281 1.00 10.00 O ATOM 839 NE2 GLN A 51 -2.489 -0.395 7.260 1.00 10.00 N ATOM 0 H GLN A 51 1.174 -4.270 9.417 1.00 10.00 H new ATOM 0 HA GLN A 51 1.719 -2.753 7.101 1.00 10.00 H new ATOM 0 HB2 GLN A 51 -0.347 -2.904 8.781 1.00 10.00 H new ATOM 0 HB3 GLN A 51 0.503 -1.650 9.661 1.00 10.00 H new ATOM 0 HG2 GLN A 51 0.558 -0.234 7.605 1.00 10.00 H new ATOM 0 HG3 GLN A 51 -0.271 -1.492 6.710 1.00 10.00 H new ATOM 0 HE21 GLN A 51 -2.342 -0.720 6.304 1.00 10.00 H new ATOM 0 HE22 GLN A 51 -3.394 -0.012 7.535 1.00 10.00 H new ATOM 848 N GLU A 52 3.509 -1.803 9.660 1.00 10.00 N ATOM 849 CA GLU A 52 4.691 -0.999 10.017 1.00 10.00 C ATOM 850 C GLU A 52 5.929 -1.334 9.165 1.00 10.00 C ATOM 851 O GLU A 52 6.770 -0.463 8.930 1.00 10.00 O ATOM 852 CB GLU A 52 5.021 -1.175 11.508 1.00 10.00 C ATOM 853 CG GLU A 52 3.922 -0.618 12.421 1.00 10.00 C ATOM 854 CD GLU A 52 4.331 -0.714 13.904 1.00 10.00 C ATOM 855 OE1 GLU A 52 4.046 -1.749 14.555 1.00 10.00 O ATOM 856 OE2 GLU A 52 4.937 0.250 14.436 1.00 10.00 O ATOM 0 H GLU A 52 3.209 -2.439 10.399 1.00 10.00 H new ATOM 0 HA GLU A 52 4.435 0.040 9.811 1.00 10.00 H new ATOM 0 HB2 GLU A 52 5.165 -2.234 11.723 1.00 10.00 H new ATOM 0 HB3 GLU A 52 5.963 -0.673 11.730 1.00 10.00 H new ATOM 0 HG2 GLU A 52 3.722 0.422 12.162 1.00 10.00 H new ATOM 0 HG3 GLU A 52 2.996 -1.170 12.259 1.00 10.00 H new ATOM 863 N HIS A 53 6.045 -2.569 8.666 1.00 10.00 N ATOM 864 CA HIS A 53 7.112 -2.985 7.748 1.00 10.00 C ATOM 865 C HIS A 53 6.815 -2.560 6.302 1.00 10.00 C ATOM 866 O HIS A 53 7.713 -2.090 5.599 1.00 10.00 O ATOM 867 CB HIS A 53 7.301 -4.507 7.842 1.00 10.00 C ATOM 868 CG HIS A 53 7.645 -4.989 9.231 1.00 10.00 C ATOM 869 ND1 HIS A 53 6.920 -5.877 9.994 1.00 10.00 N ATOM 870 CD2 HIS A 53 8.740 -4.626 9.970 1.00 10.00 C ATOM 871 CE1 HIS A 53 7.558 -6.043 11.165 1.00 10.00 C ATOM 872 NE2 HIS A 53 8.678 -5.298 11.199 1.00 10.00 N ATOM 0 H HIS A 53 5.391 -3.319 8.891 1.00 10.00 H new ATOM 0 HA HIS A 53 8.035 -2.487 8.043 1.00 10.00 H new ATOM 0 HB2 HIS A 53 6.386 -4.999 7.512 1.00 10.00 H new ATOM 0 HB3 HIS A 53 8.092 -4.810 7.155 1.00 10.00 H new ATOM 0 HD2 HIS A 53 9.516 -3.942 9.660 1.00 10.00 H new ATOM 0 HE1 HIS A 53 7.220 -6.684 11.966 1.00 10.00 H new ATOM 0 HE2 HIS A 53 9.348 -5.235 11.966 1.00 10.00 H new ATOM 880 N PHE A 54 5.552 -2.659 5.866 1.00 10.00 N ATOM 881 CA PHE A 54 5.118 -2.165 4.555 1.00 10.00 C ATOM 882 C PHE A 54 5.296 -0.646 4.434 1.00 10.00 C ATOM 883 O PHE A 54 5.920 -0.191 3.478 1.00 10.00 O ATOM 884 CB PHE A 54 3.661 -2.576 4.289 1.00 10.00 C ATOM 885 CG PHE A 54 3.084 -1.964 3.021 1.00 10.00 C ATOM 886 CD1 PHE A 54 3.478 -2.447 1.759 1.00 10.00 C ATOM 887 CD2 PHE A 54 2.180 -0.886 3.101 1.00 10.00 C ATOM 888 CE1 PHE A 54 2.967 -1.861 0.585 1.00 10.00 C ATOM 889 CE2 PHE A 54 1.668 -0.301 1.928 1.00 10.00 C ATOM 890 CZ PHE A 54 2.062 -0.788 0.669 1.00 10.00 C ATOM 0 H PHE A 54 4.803 -3.084 6.413 1.00 10.00 H new ATOM 0 HA PHE A 54 5.752 -2.622 3.795 1.00 10.00 H new ATOM 0 HB2 PHE A 54 3.605 -3.662 4.218 1.00 10.00 H new ATOM 0 HB3 PHE A 54 3.046 -2.280 5.139 1.00 10.00 H new ATOM 0 HD1 PHE A 54 4.174 -3.270 1.691 1.00 10.00 H new ATOM 0 HD2 PHE A 54 1.879 -0.507 4.067 1.00 10.00 H new ATOM 0 HE1 PHE A 54 3.271 -2.236 -0.381 1.00 10.00 H new ATOM 0 HE2 PHE A 54 0.972 0.522 1.995 1.00 10.00 H new ATOM 0 HZ PHE A 54 1.670 -0.339 -0.232 1.00 10.00 H new ATOM 900 N ILE A 55 4.815 0.135 5.410 1.00 10.00 N ATOM 901 CA ILE A 55 4.866 1.609 5.385 1.00 10.00 C ATOM 902 C ILE A 55 6.305 2.151 5.294 1.00 10.00 C ATOM 903 O ILE A 55 6.520 3.186 4.664 1.00 10.00 O ATOM 904 CB ILE A 55 4.043 2.210 6.543 1.00 10.00 C ATOM 905 CG1 ILE A 55 2.548 2.019 6.189 1.00 10.00 C ATOM 906 CG2 ILE A 55 4.351 3.697 6.813 1.00 10.00 C ATOM 907 CD1 ILE A 55 1.581 2.457 7.286 1.00 10.00 C ATOM 0 H ILE A 55 4.374 -0.240 6.250 1.00 10.00 H new ATOM 0 HA ILE A 55 4.390 1.944 4.464 1.00 10.00 H new ATOM 0 HB ILE A 55 4.309 1.693 7.465 1.00 10.00 H new ATOM 0 HG12 ILE A 55 2.327 2.580 5.281 1.00 10.00 H new ATOM 0 HG13 ILE A 55 2.372 0.967 5.964 1.00 10.00 H new ATOM 0 HG21 ILE A 55 3.736 4.052 7.640 1.00 10.00 H new ATOM 0 HG22 ILE A 55 5.404 3.810 7.070 1.00 10.00 H new ATOM 0 HG23 ILE A 55 4.131 4.282 5.920 1.00 10.00 H new ATOM 0 HD11 ILE A 55 0.556 2.289 6.956 1.00 10.00 H new ATOM 0 HD12 ILE A 55 1.770 1.879 8.190 1.00 10.00 H new ATOM 0 HD13 ILE A 55 1.725 3.517 7.496 1.00 10.00 H new ATOM 919 N GLN A 56 7.309 1.456 5.837 1.00 10.00 N ATOM 920 CA GLN A 56 8.718 1.838 5.663 1.00 10.00 C ATOM 921 C GLN A 56 9.219 1.599 4.226 1.00 10.00 C ATOM 922 O GLN A 56 9.820 2.497 3.638 1.00 10.00 O ATOM 923 CB GLN A 56 9.591 1.084 6.678 1.00 10.00 C ATOM 924 CG GLN A 56 9.392 1.624 8.102 1.00 10.00 C ATOM 925 CD GLN A 56 10.147 0.788 9.133 1.00 10.00 C ATOM 926 OE1 GLN A 56 11.335 0.964 9.375 1.00 10.00 O ATOM 927 NE2 GLN A 56 9.491 -0.155 9.775 1.00 10.00 N ATOM 0 H GLN A 56 7.173 0.620 6.405 1.00 10.00 H new ATOM 0 HA GLN A 56 8.795 2.910 5.845 1.00 10.00 H new ATOM 0 HB2 GLN A 56 9.346 0.022 6.653 1.00 10.00 H new ATOM 0 HB3 GLN A 56 10.640 1.176 6.396 1.00 10.00 H new ATOM 0 HG2 GLN A 56 9.734 2.658 8.150 1.00 10.00 H new ATOM 0 HG3 GLN A 56 8.329 1.628 8.345 1.00 10.00 H new ATOM 0 HE21 GLN A 56 8.502 -0.310 9.581 1.00 10.00 H new ATOM 0 HE22 GLN A 56 9.972 -0.731 10.466 1.00 10.00 H new ATOM 936 N MET A 57 8.922 0.443 3.615 1.00 10.00 N ATOM 937 CA MET A 57 9.276 0.160 2.209 1.00 10.00 C ATOM 938 C MET A 57 8.570 1.120 1.236 1.00 10.00 C ATOM 939 O MET A 57 9.155 1.574 0.254 1.00 10.00 O ATOM 940 CB MET A 57 8.921 -1.288 1.849 1.00 10.00 C ATOM 941 CG MET A 57 9.807 -2.300 2.583 1.00 10.00 C ATOM 942 SD MET A 57 11.577 -2.278 2.172 1.00 10.00 S ATOM 943 CE MET A 57 11.537 -3.065 0.535 1.00 10.00 C ATOM 0 H MET A 57 8.431 -0.323 4.077 1.00 10.00 H new ATOM 0 HA MET A 57 10.351 0.309 2.111 1.00 10.00 H new ATOM 0 HB2 MET A 57 7.876 -1.476 2.096 1.00 10.00 H new ATOM 0 HB3 MET A 57 9.025 -1.429 0.773 1.00 10.00 H new ATOM 0 HG2 MET A 57 9.704 -2.129 3.655 1.00 10.00 H new ATOM 0 HG3 MET A 57 9.422 -3.300 2.381 1.00 10.00 H new ATOM 0 HE1 MET A 57 12.550 -3.130 0.138 1.00 10.00 H new ATOM 0 HE2 MET A 57 11.117 -4.067 0.623 1.00 10.00 H new ATOM 0 HE3 MET A 57 10.920 -2.471 -0.139 1.00 10.00 H new ATOM 953 N LEU A 58 7.314 1.440 1.540 1.00 10.00 N ATOM 954 CA LEU A 58 6.441 2.435 0.926 1.00 10.00 C ATOM 955 C LEU A 58 6.981 3.880 1.032 1.00 10.00 C ATOM 956 O LEU A 58 6.836 4.658 0.088 1.00 10.00 O ATOM 957 CB LEU A 58 5.115 2.169 1.645 1.00 10.00 C ATOM 958 CG LEU A 58 3.884 3.036 1.423 1.00 10.00 C ATOM 959 CD1 LEU A 58 3.892 4.262 2.341 1.00 10.00 C ATOM 960 CD2 LEU A 58 3.644 3.392 -0.041 1.00 10.00 C ATOM 0 H LEU A 58 6.835 0.958 2.301 1.00 10.00 H new ATOM 0 HA LEU A 58 6.349 2.346 -0.156 1.00 10.00 H new ATOM 0 HB2 LEU A 58 4.826 1.147 1.402 1.00 10.00 H new ATOM 0 HB3 LEU A 58 5.327 2.194 2.714 1.00 10.00 H new ATOM 0 HG LEU A 58 3.024 2.428 1.704 1.00 10.00 H new ATOM 0 HD11 LEU A 58 2.999 4.860 2.157 1.00 10.00 H new ATOM 0 HD12 LEU A 58 3.903 3.937 3.381 1.00 10.00 H new ATOM 0 HD13 LEU A 58 4.779 4.862 2.139 1.00 10.00 H new ATOM 0 HD21 LEU A 58 2.751 4.011 -0.123 1.00 10.00 H new ATOM 0 HD22 LEU A 58 4.503 3.941 -0.427 1.00 10.00 H new ATOM 0 HD23 LEU A 58 3.507 2.479 -0.620 1.00 10.00 H new