USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 375 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 25 ASN : amide:sc= 0.0533 X(o=0.11,f=0) USER MOD Set 1.2: A 27 SER OG : rot 180:sc= 0.0548 USER MOD Single : A 16 GLN : amide:sc= -0.155 K(o=-0.16,f=-0.87) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 MET CE :methyl -161:sc= 0 (180deg=-0.0112) USER MOD Single : A 20 GLN : amide:sc= 1.04 K(o=1,f=-0.35) USER MOD Single : A 23 GLN : amide:sc= 0.409 X(o=0.41,f=0) USER MOD Single : A 24 GLN : amide:sc= 0.938 K(o=0.94,f=0) USER MOD Single : A 34 GLN : amide:sc= 0.414 X(o=0.41,f=-0.00065) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 ASN : amide:sc= 0.194 K(o=0.19,f=-5.1!) USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 45 GLN : amide:sc= 0.773 K(o=0.77,f=0) USER MOD Single : A 46 GLN : amide:sc= 0.375 X(o=0.37,f=0) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 50 HIS : no HD1:sc=-0.00901 X(o=-0.009,f=-0.009) USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 53 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 56 GLN : amide:sc= -0.234 X(o=-0.23,f=-0.72) USER MOD Single : A 57 MET CE :methyl 175:sc= 0 (180deg=-0.0271) USER MOD ----------------------------------------------------------------- ATOM 228 N PHE A 15 5.366 -2.307 -7.258 1.00 10.00 N ATOM 229 CA PHE A 15 6.181 -1.614 -6.252 1.00 10.00 C ATOM 230 C PHE A 15 7.031 -0.480 -6.846 1.00 10.00 C ATOM 231 O PHE A 15 7.324 0.500 -6.164 1.00 10.00 O ATOM 232 CB PHE A 15 7.056 -2.626 -5.487 1.00 10.00 C ATOM 233 CG PHE A 15 8.399 -2.945 -6.133 1.00 10.00 C ATOM 234 CD1 PHE A 15 8.462 -3.614 -7.370 1.00 10.00 C ATOM 235 CD2 PHE A 15 9.594 -2.534 -5.510 1.00 10.00 C ATOM 236 CE1 PHE A 15 9.703 -3.856 -7.987 1.00 10.00 C ATOM 237 CE2 PHE A 15 10.836 -2.773 -6.125 1.00 10.00 C ATOM 238 CZ PHE A 15 10.890 -3.432 -7.366 1.00 10.00 C ATOM 0 HA PHE A 15 5.493 -1.139 -5.553 1.00 10.00 H new ATOM 0 HB2 PHE A 15 7.237 -2.240 -4.484 1.00 10.00 H new ATOM 0 HB3 PHE A 15 6.496 -3.554 -5.375 1.00 10.00 H new ATOM 0 HD1 PHE A 15 7.552 -3.944 -7.849 1.00 10.00 H new ATOM 0 HD2 PHE A 15 9.556 -2.032 -4.554 1.00 10.00 H new ATOM 0 HE1 PHE A 15 9.743 -4.367 -8.937 1.00 10.00 H new ATOM 0 HE2 PHE A 15 11.748 -2.451 -5.644 1.00 10.00 H new ATOM 0 HZ PHE A 15 11.843 -3.612 -7.841 1.00 10.00 H new ATOM 248 N GLN A 16 7.406 -0.581 -8.122 1.00 10.00 N ATOM 249 CA GLN A 16 8.194 0.392 -8.841 1.00 10.00 C ATOM 250 C GLN A 16 7.421 1.679 -9.192 1.00 10.00 C ATOM 251 O GLN A 16 8.034 2.683 -9.552 1.00 10.00 O ATOM 252 CB GLN A 16 8.666 -0.372 -10.085 1.00 10.00 C ATOM 253 CG GLN A 16 9.976 0.149 -10.650 1.00 10.00 C ATOM 254 CD GLN A 16 11.174 -0.124 -9.739 1.00 10.00 C ATOM 255 OE1 GLN A 16 11.417 0.562 -8.755 1.00 10.00 O ATOM 256 NE2 GLN A 16 11.967 -1.138 -10.017 1.00 10.00 N ATOM 0 H GLN A 16 7.152 -1.383 -8.698 1.00 10.00 H new ATOM 0 HA GLN A 16 9.020 0.768 -8.237 1.00 10.00 H new ATOM 0 HB2 GLN A 16 8.781 -1.426 -9.833 1.00 10.00 H new ATOM 0 HB3 GLN A 16 7.896 -0.310 -10.854 1.00 10.00 H new ATOM 0 HG2 GLN A 16 10.154 -0.311 -11.622 1.00 10.00 H new ATOM 0 HG3 GLN A 16 9.891 1.223 -10.817 1.00 10.00 H new ATOM 0 HE21 GLN A 16 11.782 -1.722 -10.833 1.00 10.00 H new ATOM 0 HE22 GLN A 16 12.767 -1.340 -9.417 1.00 10.00 H new ATOM 265 N GLN A 17 6.086 1.672 -9.064 1.00 10.00 N ATOM 266 CA GLN A 17 5.201 2.776 -9.458 1.00 10.00 C ATOM 267 C GLN A 17 4.309 3.267 -8.311 1.00 10.00 C ATOM 268 O GLN A 17 4.242 4.471 -8.083 1.00 10.00 O ATOM 269 CB GLN A 17 4.334 2.345 -10.653 1.00 10.00 C ATOM 270 CG GLN A 17 5.170 2.036 -11.906 1.00 10.00 C ATOM 271 CD GLN A 17 4.303 1.775 -13.138 1.00 10.00 C ATOM 272 OE1 GLN A 17 3.325 1.036 -13.110 1.00 10.00 O ATOM 273 NE2 GLN A 17 4.616 2.366 -14.274 1.00 10.00 N ATOM 0 H GLN A 17 5.580 0.877 -8.673 1.00 10.00 H new ATOM 0 HA GLN A 17 5.840 3.613 -9.739 1.00 10.00 H new ATOM 0 HB2 GLN A 17 3.756 1.462 -10.379 1.00 10.00 H new ATOM 0 HB3 GLN A 17 3.619 3.135 -10.883 1.00 10.00 H new ATOM 0 HG2 GLN A 17 5.840 2.872 -12.107 1.00 10.00 H new ATOM 0 HG3 GLN A 17 5.796 1.165 -11.715 1.00 10.00 H new ATOM 0 HE21 GLN A 17 5.425 2.985 -14.321 1.00 10.00 H new ATOM 0 HE22 GLN A 17 4.049 2.204 -15.106 1.00 10.00 H new ATOM 282 N MET A 18 3.658 2.384 -7.545 1.00 10.00 N ATOM 283 CA MET A 18 2.682 2.789 -6.525 1.00 10.00 C ATOM 284 C MET A 18 3.279 3.650 -5.402 1.00 10.00 C ATOM 285 O MET A 18 2.651 4.596 -4.939 1.00 10.00 O ATOM 286 CB MET A 18 1.970 1.539 -5.998 1.00 10.00 C ATOM 287 CG MET A 18 2.846 0.626 -5.125 1.00 10.00 C ATOM 288 SD MET A 18 2.037 -0.917 -4.629 1.00 10.00 S ATOM 289 CE MET A 18 3.164 -1.448 -3.313 1.00 10.00 C ATOM 0 H MET A 18 3.791 1.375 -7.613 1.00 10.00 H new ATOM 0 HA MET A 18 1.953 3.447 -6.997 1.00 10.00 H new ATOM 0 HB2 MET A 18 1.100 1.849 -5.419 1.00 10.00 H new ATOM 0 HB3 MET A 18 1.599 0.963 -6.846 1.00 10.00 H new ATOM 0 HG2 MET A 18 3.759 0.387 -5.670 1.00 10.00 H new ATOM 0 HG3 MET A 18 3.143 1.172 -4.230 1.00 10.00 H new ATOM 0 HE1 MET A 18 3.028 -2.513 -3.125 1.00 10.00 H new ATOM 0 HE2 MET A 18 4.194 -1.262 -3.619 1.00 10.00 H new ATOM 0 HE3 MET A 18 2.949 -0.889 -2.402 1.00 10.00 H new ATOM 299 N ARG A 19 4.535 3.398 -5.019 1.00 10.00 N ATOM 300 CA ARG A 19 5.272 4.167 -3.996 1.00 10.00 C ATOM 301 C ARG A 19 5.665 5.567 -4.472 1.00 10.00 C ATOM 302 O ARG A 19 5.831 6.472 -3.654 1.00 10.00 O ATOM 303 CB ARG A 19 6.517 3.363 -3.584 1.00 10.00 C ATOM 304 CG ARG A 19 6.149 1.921 -3.191 1.00 10.00 C ATOM 305 CD ARG A 19 7.343 1.191 -2.556 1.00 10.00 C ATOM 306 NE ARG A 19 8.341 0.849 -3.588 1.00 10.00 N ATOM 307 CZ ARG A 19 9.657 0.906 -3.517 1.00 10.00 C ATOM 308 NH1 ARG A 19 10.306 1.151 -2.424 1.00 10.00 N ATOM 309 NH2 ARG A 19 10.379 0.721 -4.581 1.00 10.00 N ATOM 0 H ARG A 19 5.085 2.637 -5.418 1.00 10.00 H new ATOM 0 HA ARG A 19 4.613 4.316 -3.141 1.00 10.00 H new ATOM 0 HB2 ARG A 19 7.230 3.346 -4.408 1.00 10.00 H new ATOM 0 HB3 ARG A 19 7.009 3.856 -2.746 1.00 10.00 H new ATOM 0 HG2 ARG A 19 5.314 1.935 -2.490 1.00 10.00 H new ATOM 0 HG3 ARG A 19 5.815 1.376 -4.074 1.00 10.00 H new ATOM 0 HD2 ARG A 19 7.800 1.822 -1.793 1.00 10.00 H new ATOM 0 HD3 ARG A 19 7.000 0.285 -2.057 1.00 10.00 H new ATOM 0 HE ARG A 19 7.961 0.524 -4.477 1.00 10.00 H new ATOM 0 HH11 ARG A 19 9.798 1.313 -1.555 1.00 10.00 H new ATOM 0 HH12 ARG A 19 11.325 1.182 -2.432 1.00 10.00 H new ATOM 0 HH21 ARG A 19 9.929 0.531 -5.476 1.00 10.00 H new ATOM 0 HH22 ARG A 19 11.396 0.766 -4.521 1.00 10.00 H new ATOM 323 N GLN A 20 5.751 5.775 -5.787 1.00 10.00 N ATOM 324 CA GLN A 20 5.886 7.116 -6.393 1.00 10.00 C ATOM 325 C GLN A 20 4.640 7.977 -6.165 1.00 10.00 C ATOM 326 O GLN A 20 4.736 9.200 -6.077 1.00 10.00 O ATOM 327 CB GLN A 20 6.139 7.070 -7.908 1.00 10.00 C ATOM 328 CG GLN A 20 7.353 6.223 -8.320 1.00 10.00 C ATOM 329 CD GLN A 20 7.738 6.413 -9.791 1.00 10.00 C ATOM 330 OE1 GLN A 20 7.726 7.509 -10.339 1.00 10.00 O ATOM 331 NE2 GLN A 20 8.106 5.367 -10.499 1.00 10.00 N ATOM 0 H GLN A 20 5.730 5.019 -6.472 1.00 10.00 H new ATOM 0 HA GLN A 20 6.751 7.554 -5.894 1.00 10.00 H new ATOM 0 HB2 GLN A 20 5.251 6.675 -8.401 1.00 10.00 H new ATOM 0 HB3 GLN A 20 6.280 8.088 -8.272 1.00 10.00 H new ATOM 0 HG2 GLN A 20 8.203 6.484 -7.690 1.00 10.00 H new ATOM 0 HG3 GLN A 20 7.134 5.171 -8.139 1.00 10.00 H new ATOM 0 HE21 GLN A 20 8.126 4.442 -10.070 1.00 10.00 H new ATOM 0 HE22 GLN A 20 8.372 5.481 -11.477 1.00 10.00 H new ATOM 340 N ILE A 21 3.468 7.347 -6.066 1.00 10.00 N ATOM 341 CA ILE A 21 2.194 8.028 -5.829 1.00 10.00 C ATOM 342 C ILE A 21 2.144 8.538 -4.383 1.00 10.00 C ATOM 343 O ILE A 21 1.775 9.682 -4.122 1.00 10.00 O ATOM 344 CB ILE A 21 1.003 7.076 -6.117 1.00 10.00 C ATOM 345 CG1 ILE A 21 1.212 6.323 -7.451 1.00 10.00 C ATOM 346 CG2 ILE A 21 -0.304 7.882 -6.123 1.00 10.00 C ATOM 347 CD1 ILE A 21 0.079 5.383 -7.875 1.00 10.00 C ATOM 0 H ILE A 21 3.376 6.335 -6.149 1.00 10.00 H new ATOM 0 HA ILE A 21 2.114 8.878 -6.507 1.00 10.00 H new ATOM 0 HB ILE A 21 0.943 6.324 -5.330 1.00 10.00 H new ATOM 0 HG12 ILE A 21 1.362 7.059 -8.241 1.00 10.00 H new ATOM 0 HG13 ILE A 21 2.131 5.742 -7.377 1.00 10.00 H new ATOM 0 HG21 ILE A 21 -1.142 7.215 -6.325 1.00 10.00 H new ATOM 0 HG22 ILE A 21 -0.444 8.356 -5.151 1.00 10.00 H new ATOM 0 HG23 ILE A 21 -0.255 8.648 -6.897 1.00 10.00 H new ATOM 0 HD11 ILE A 21 0.334 4.910 -8.823 1.00 10.00 H new ATOM 0 HD12 ILE A 21 -0.062 4.616 -7.113 1.00 10.00 H new ATOM 0 HD13 ILE A 21 -0.843 5.953 -7.990 1.00 10.00 H new ATOM 359 N ILE A 22 2.570 7.692 -3.440 1.00 10.00 N ATOM 360 CA ILE A 22 2.381 7.913 -1.995 1.00 10.00 C ATOM 361 C ILE A 22 3.376 8.936 -1.446 1.00 10.00 C ATOM 362 O ILE A 22 3.028 9.765 -0.609 1.00 10.00 O ATOM 363 CB ILE A 22 2.485 6.574 -1.228 1.00 10.00 C ATOM 364 CG1 ILE A 22 1.517 5.484 -1.740 1.00 10.00 C ATOM 365 CG2 ILE A 22 2.238 6.784 0.275 1.00 10.00 C ATOM 366 CD1 ILE A 22 0.105 5.974 -2.076 1.00 10.00 C ATOM 0 H ILE A 22 3.061 6.825 -3.656 1.00 10.00 H new ATOM 0 HA ILE A 22 1.382 8.322 -1.847 1.00 10.00 H new ATOM 0 HB ILE A 22 3.501 6.221 -1.407 1.00 10.00 H new ATOM 0 HG12 ILE A 22 1.948 5.027 -2.631 1.00 10.00 H new ATOM 0 HG13 ILE A 22 1.443 4.702 -0.985 1.00 10.00 H new ATOM 0 HG21 ILE A 22 2.316 5.828 0.794 1.00 10.00 H new ATOM 0 HG22 ILE A 22 2.981 7.475 0.673 1.00 10.00 H new ATOM 0 HG23 ILE A 22 1.241 7.198 0.426 1.00 10.00 H new ATOM 0 HD11 ILE A 22 -0.497 5.136 -2.426 1.00 10.00 H new ATOM 0 HD12 ILE A 22 -0.353 6.403 -1.185 1.00 10.00 H new ATOM 0 HD13 ILE A 22 0.159 6.733 -2.857 1.00 10.00 H new ATOM 378 N GLN A 23 4.608 8.924 -1.954 1.00 10.00 N ATOM 379 CA GLN A 23 5.680 9.833 -1.523 1.00 10.00 C ATOM 380 C GLN A 23 5.450 11.313 -1.891 1.00 10.00 C ATOM 381 O GLN A 23 6.131 12.207 -1.386 1.00 10.00 O ATOM 382 CB GLN A 23 6.991 9.276 -2.075 1.00 10.00 C ATOM 383 CG GLN A 23 7.290 9.583 -3.549 1.00 10.00 C ATOM 384 CD GLN A 23 8.561 8.876 -4.019 1.00 10.00 C ATOM 385 OE1 GLN A 23 9.560 9.490 -4.371 1.00 10.00 O ATOM 386 NE2 GLN A 23 8.576 7.559 -4.036 1.00 10.00 N ATOM 0 H GLN A 23 4.898 8.276 -2.686 1.00 10.00 H new ATOM 0 HA GLN A 23 5.705 9.861 -0.434 1.00 10.00 H new ATOM 0 HB2 GLN A 23 7.810 9.666 -1.471 1.00 10.00 H new ATOM 0 HB3 GLN A 23 6.985 8.194 -1.945 1.00 10.00 H new ATOM 0 HG2 GLN A 23 6.448 9.269 -4.166 1.00 10.00 H new ATOM 0 HG3 GLN A 23 7.400 10.659 -3.683 1.00 10.00 H new ATOM 0 HE21 GLN A 23 7.750 7.036 -3.745 1.00 10.00 H new ATOM 0 HE22 GLN A 23 9.413 7.062 -4.340 1.00 10.00 H new ATOM 395 N GLN A 24 4.466 11.550 -2.760 1.00 10.00 N ATOM 396 CA GLN A 24 3.997 12.875 -3.215 1.00 10.00 C ATOM 397 C GLN A 24 2.580 13.189 -2.708 1.00 10.00 C ATOM 398 O GLN A 24 2.282 14.326 -2.337 1.00 10.00 O ATOM 399 CB GLN A 24 3.997 12.944 -4.752 1.00 10.00 C ATOM 400 CG GLN A 24 5.330 12.522 -5.368 1.00 10.00 C ATOM 401 CD GLN A 24 5.330 12.668 -6.888 1.00 10.00 C ATOM 402 OE1 GLN A 24 5.531 13.741 -7.443 1.00 10.00 O ATOM 403 NE2 GLN A 24 5.100 11.598 -7.619 1.00 10.00 N ATOM 0 H GLN A 24 3.943 10.788 -3.192 1.00 10.00 H new ATOM 0 HA GLN A 24 4.685 13.613 -2.803 1.00 10.00 H new ATOM 0 HB2 GLN A 24 3.205 12.303 -5.139 1.00 10.00 H new ATOM 0 HB3 GLN A 24 3.765 13.962 -5.065 1.00 10.00 H new ATOM 0 HG2 GLN A 24 6.132 13.127 -4.946 1.00 10.00 H new ATOM 0 HG3 GLN A 24 5.540 11.486 -5.103 1.00 10.00 H new ATOM 0 HE21 GLN A 24 4.931 10.699 -7.168 1.00 10.00 H new ATOM 0 HE22 GLN A 24 5.091 11.668 -8.637 1.00 10.00 H new ATOM 412 N ASN A 25 1.726 12.164 -2.652 1.00 10.00 N ATOM 413 CA ASN A 25 0.353 12.215 -2.145 1.00 10.00 C ATOM 414 C ASN A 25 0.083 11.080 -1.133 1.00 10.00 C ATOM 415 O ASN A 25 -0.526 10.063 -1.481 1.00 10.00 O ATOM 416 CB ASN A 25 -0.649 12.235 -3.318 1.00 10.00 C ATOM 417 CG ASN A 25 -0.996 13.651 -3.733 1.00 10.00 C ATOM 418 OD1 ASN A 25 -0.583 14.152 -4.770 1.00 10.00 O ATOM 419 ND2 ASN A 25 -1.771 14.339 -2.922 1.00 10.00 N ATOM 0 H ASN A 25 1.986 11.232 -2.974 1.00 10.00 H new ATOM 0 HA ASN A 25 0.214 13.144 -1.591 1.00 10.00 H new ATOM 0 HB2 ASN A 25 -0.225 11.700 -4.168 1.00 10.00 H new ATOM 0 HB3 ASN A 25 -1.558 11.707 -3.030 1.00 10.00 H new ATOM 0 HD21 ASN A 25 -2.031 15.297 -3.156 1.00 10.00 H new ATOM 0 HD22 ASN A 25 -2.111 13.914 -2.059 1.00 10.00 H new ATOM 426 N PRO A 26 0.489 11.241 0.143 1.00 10.00 N ATOM 427 CA PRO A 26 0.211 10.258 1.193 1.00 10.00 C ATOM 428 C PRO A 26 -1.289 10.143 1.521 1.00 10.00 C ATOM 429 O PRO A 26 -1.731 9.119 2.039 1.00 10.00 O ATOM 430 CB PRO A 26 1.043 10.709 2.395 1.00 10.00 C ATOM 431 CG PRO A 26 1.144 12.219 2.208 1.00 10.00 C ATOM 432 CD PRO A 26 1.231 12.369 0.695 1.00 10.00 C ATOM 0 HA PRO A 26 0.483 9.252 0.875 1.00 10.00 H new ATOM 0 HB2 PRO A 26 0.559 10.452 3.338 1.00 10.00 H new ATOM 0 HB3 PRO A 26 2.026 10.238 2.403 1.00 10.00 H new ATOM 0 HG2 PRO A 26 0.275 12.736 2.616 1.00 10.00 H new ATOM 0 HG3 PRO A 26 2.022 12.630 2.706 1.00 10.00 H new ATOM 0 HD2 PRO A 26 0.801 13.317 0.370 1.00 10.00 H new ATOM 0 HD3 PRO A 26 2.268 12.357 0.359 1.00 10.00 H new ATOM 440 N SER A 27 -2.094 11.139 1.133 1.00 10.00 N ATOM 441 CA SER A 27 -3.562 11.080 1.089 1.00 10.00 C ATOM 442 C SER A 27 -4.126 9.929 0.236 1.00 10.00 C ATOM 443 O SER A 27 -5.274 9.529 0.439 1.00 10.00 O ATOM 444 CB SER A 27 -4.109 12.419 0.578 1.00 10.00 C ATOM 445 OG SER A 27 -3.502 12.793 -0.655 1.00 10.00 O ATOM 0 H SER A 27 -1.729 12.042 0.830 1.00 10.00 H new ATOM 0 HA SER A 27 -3.890 10.883 2.110 1.00 10.00 H new ATOM 0 HB2 SER A 27 -5.189 12.346 0.446 1.00 10.00 H new ATOM 0 HB3 SER A 27 -3.931 13.195 1.323 1.00 10.00 H new ATOM 0 HG SER A 27 -3.872 13.649 -0.955 1.00 10.00 H new ATOM 451 N LEU A 28 -3.326 9.354 -0.674 1.00 10.00 N ATOM 452 CA LEU A 28 -3.695 8.210 -1.516 1.00 10.00 C ATOM 453 C LEU A 28 -3.117 6.869 -1.026 1.00 10.00 C ATOM 454 O LEU A 28 -3.316 5.850 -1.685 1.00 10.00 O ATOM 455 CB LEU A 28 -3.307 8.490 -2.981 1.00 10.00 C ATOM 456 CG LEU A 28 -3.972 9.727 -3.614 1.00 10.00 C ATOM 457 CD1 LEU A 28 -3.631 9.753 -5.103 1.00 10.00 C ATOM 458 CD2 LEU A 28 -5.498 9.737 -3.493 1.00 10.00 C ATOM 0 H LEU A 28 -2.376 9.683 -0.848 1.00 10.00 H new ATOM 0 HA LEU A 28 -4.777 8.098 -1.444 1.00 10.00 H new ATOM 0 HB2 LEU A 28 -2.225 8.612 -3.036 1.00 10.00 H new ATOM 0 HB3 LEU A 28 -3.560 7.615 -3.580 1.00 10.00 H new ATOM 0 HG LEU A 28 -3.591 10.594 -3.075 1.00 10.00 H new ATOM 0 HD11 LEU A 28 -4.094 10.623 -5.567 1.00 10.00 H new ATOM 0 HD12 LEU A 28 -2.550 9.808 -5.228 1.00 10.00 H new ATOM 0 HD13 LEU A 28 -4.005 8.846 -5.578 1.00 10.00 H new ATOM 0 HD21 LEU A 28 -5.894 10.638 -3.961 1.00 10.00 H new ATOM 0 HD22 LEU A 28 -5.908 8.859 -3.991 1.00 10.00 H new ATOM 0 HD23 LEU A 28 -5.780 9.722 -2.440 1.00 10.00 H new ATOM 470 N LEU A 29 -2.455 6.815 0.137 1.00 10.00 N ATOM 471 CA LEU A 29 -2.116 5.547 0.799 1.00 10.00 C ATOM 472 C LEU A 29 -3.366 4.673 1.062 1.00 10.00 C ATOM 473 O LEU A 29 -3.382 3.526 0.607 1.00 10.00 O ATOM 474 CB LEU A 29 -1.275 5.839 2.056 1.00 10.00 C ATOM 475 CG LEU A 29 -0.868 4.608 2.885 1.00 10.00 C ATOM 476 CD1 LEU A 29 -0.139 3.555 2.052 1.00 10.00 C ATOM 477 CD2 LEU A 29 0.053 5.035 4.028 1.00 10.00 C ATOM 0 H LEU A 29 -2.141 7.643 0.643 1.00 10.00 H new ATOM 0 HA LEU A 29 -1.503 4.940 0.132 1.00 10.00 H new ATOM 0 HB2 LEU A 29 -0.370 6.365 1.752 1.00 10.00 H new ATOM 0 HB3 LEU A 29 -1.837 6.517 2.698 1.00 10.00 H new ATOM 0 HG LEU A 29 -1.790 4.167 3.265 1.00 10.00 H new ATOM 0 HD11 LEU A 29 0.125 2.709 2.686 1.00 10.00 H new ATOM 0 HD12 LEU A 29 -0.789 3.215 1.245 1.00 10.00 H new ATOM 0 HD13 LEU A 29 0.767 3.989 1.630 1.00 10.00 H new ATOM 0 HD21 LEU A 29 0.338 4.160 4.612 1.00 10.00 H new ATOM 0 HD22 LEU A 29 0.947 5.505 3.619 1.00 10.00 H new ATOM 0 HD23 LEU A 29 -0.469 5.745 4.670 1.00 10.00 H new ATOM 489 N PRO A 30 -4.454 5.198 1.668 1.00 10.00 N ATOM 490 CA PRO A 30 -5.750 4.515 1.738 1.00 10.00 C ATOM 491 C PRO A 30 -6.251 3.982 0.399 1.00 10.00 C ATOM 492 O PRO A 30 -6.760 2.865 0.290 1.00 10.00 O ATOM 493 CB PRO A 30 -6.739 5.567 2.248 1.00 10.00 C ATOM 494 CG PRO A 30 -5.908 6.641 2.930 1.00 10.00 C ATOM 495 CD PRO A 30 -4.481 6.445 2.423 1.00 10.00 C ATOM 0 HA PRO A 30 -5.652 3.641 2.382 1.00 10.00 H new ATOM 0 HB2 PRO A 30 -7.318 5.987 1.425 1.00 10.00 H new ATOM 0 HB3 PRO A 30 -7.451 5.125 2.945 1.00 10.00 H new ATOM 0 HG2 PRO A 30 -6.277 7.637 2.684 1.00 10.00 H new ATOM 0 HG3 PRO A 30 -5.955 6.542 4.015 1.00 10.00 H new ATOM 0 HD2 PRO A 30 -4.179 7.282 1.793 1.00 10.00 H new ATOM 0 HD3 PRO A 30 -3.780 6.404 3.256 1.00 10.00 H new ATOM 503 N ALA A 31 -6.106 4.815 -0.625 1.00 10.00 N ATOM 504 CA ALA A 31 -6.510 4.545 -1.995 1.00 10.00 C ATOM 505 C ALA A 31 -5.627 3.505 -2.717 1.00 10.00 C ATOM 506 O ALA A 31 -6.042 2.979 -3.751 1.00 10.00 O ATOM 507 CB ALA A 31 -6.556 5.885 -2.722 1.00 10.00 C ATOM 0 H ALA A 31 -5.685 5.737 -0.515 1.00 10.00 H new ATOM 0 HA ALA A 31 -7.494 4.076 -1.993 1.00 10.00 H new ATOM 0 HB1 ALA A 31 -6.856 5.727 -3.758 1.00 10.00 H new ATOM 0 HB2 ALA A 31 -7.276 6.540 -2.232 1.00 10.00 H new ATOM 0 HB3 ALA A 31 -5.569 6.347 -2.697 1.00 10.00 H new ATOM 513 N LEU A 32 -4.454 3.155 -2.167 1.00 10.00 N ATOM 514 CA LEU A 32 -3.583 2.106 -2.700 1.00 10.00 C ATOM 515 C LEU A 32 -3.815 0.802 -1.941 1.00 10.00 C ATOM 516 O LEU A 32 -3.921 -0.253 -2.554 1.00 10.00 O ATOM 517 CB LEU A 32 -2.130 2.569 -2.554 1.00 10.00 C ATOM 518 CG LEU A 32 -1.056 1.550 -2.969 1.00 10.00 C ATOM 519 CD1 LEU A 32 -1.271 1.047 -4.397 1.00 10.00 C ATOM 520 CD2 LEU A 32 0.325 2.200 -2.834 1.00 10.00 C ATOM 0 H LEU A 32 -4.082 3.601 -1.328 1.00 10.00 H new ATOM 0 HA LEU A 32 -3.805 1.925 -3.752 1.00 10.00 H new ATOM 0 HB2 LEU A 32 -1.995 3.472 -3.149 1.00 10.00 H new ATOM 0 HB3 LEU A 32 -1.959 2.844 -1.513 1.00 10.00 H new ATOM 0 HG LEU A 32 -1.127 0.684 -2.311 1.00 10.00 H new ATOM 0 HD11 LEU A 32 -0.491 0.329 -4.651 1.00 10.00 H new ATOM 0 HD12 LEU A 32 -2.246 0.565 -4.470 1.00 10.00 H new ATOM 0 HD13 LEU A 32 -1.230 1.888 -5.089 1.00 10.00 H new ATOM 0 HD21 LEU A 32 1.094 1.485 -3.126 1.00 10.00 H new ATOM 0 HD22 LEU A 32 0.380 3.076 -3.480 1.00 10.00 H new ATOM 0 HD23 LEU A 32 0.485 2.502 -1.799 1.00 10.00 H new ATOM 532 N LEU A 33 -3.988 0.879 -0.622 1.00 10.00 N ATOM 533 CA LEU A 33 -4.398 -0.253 0.205 1.00 10.00 C ATOM 534 C LEU A 33 -5.721 -0.846 -0.297 1.00 10.00 C ATOM 535 O LEU A 33 -5.796 -2.047 -0.556 1.00 10.00 O ATOM 536 CB LEU A 33 -4.500 0.220 1.661 1.00 10.00 C ATOM 537 CG LEU A 33 -3.138 0.607 2.272 1.00 10.00 C ATOM 538 CD1 LEU A 33 -3.347 1.616 3.395 1.00 10.00 C ATOM 539 CD2 LEU A 33 -2.416 -0.619 2.823 1.00 10.00 C ATOM 0 H LEU A 33 -3.846 1.739 -0.093 1.00 10.00 H new ATOM 0 HA LEU A 33 -3.657 -1.050 0.141 1.00 10.00 H new ATOM 0 HB2 LEU A 33 -5.170 1.078 1.711 1.00 10.00 H new ATOM 0 HB3 LEU A 33 -4.949 -0.571 2.262 1.00 10.00 H new ATOM 0 HG LEU A 33 -2.525 1.047 1.485 1.00 10.00 H new ATOM 0 HD11 LEU A 33 -2.383 1.887 3.825 1.00 10.00 H new ATOM 0 HD12 LEU A 33 -3.831 2.508 2.997 1.00 10.00 H new ATOM 0 HD13 LEU A 33 -3.977 1.175 4.168 1.00 10.00 H new ATOM 0 HD21 LEU A 33 -1.459 -0.317 3.248 1.00 10.00 H new ATOM 0 HD22 LEU A 33 -3.026 -1.083 3.598 1.00 10.00 H new ATOM 0 HD23 LEU A 33 -2.246 -1.334 2.018 1.00 10.00 H new ATOM 551 N GLN A 34 -6.741 -0.015 -0.550 1.00 10.00 N ATOM 552 CA GLN A 34 -8.002 -0.525 -1.106 1.00 10.00 C ATOM 553 C GLN A 34 -7.874 -0.994 -2.566 1.00 10.00 C ATOM 554 O GLN A 34 -8.697 -1.795 -3.009 1.00 10.00 O ATOM 555 CB GLN A 34 -9.140 0.487 -0.905 1.00 10.00 C ATOM 556 CG GLN A 34 -9.083 1.690 -1.855 1.00 10.00 C ATOM 557 CD GLN A 34 -9.997 2.818 -1.383 1.00 10.00 C ATOM 558 OE1 GLN A 34 -11.056 3.081 -1.939 1.00 10.00 O ATOM 559 NE2 GLN A 34 -9.624 3.521 -0.334 1.00 10.00 N ATOM 0 H GLN A 34 -6.721 0.991 -0.383 1.00 10.00 H new ATOM 0 HA GLN A 34 -8.259 -1.423 -0.543 1.00 10.00 H new ATOM 0 HB2 GLN A 34 -10.094 -0.023 -1.039 1.00 10.00 H new ATOM 0 HB3 GLN A 34 -9.114 0.848 0.123 1.00 10.00 H new ATOM 0 HG2 GLN A 34 -8.058 2.054 -1.922 1.00 10.00 H new ATOM 0 HG3 GLN A 34 -9.376 1.378 -2.857 1.00 10.00 H new ATOM 0 HE21 GLN A 34 -8.744 3.309 0.135 1.00 10.00 H new ATOM 0 HE22 GLN A 34 -10.216 4.278 0.009 1.00 10.00 H new ATOM 568 N GLN A 35 -6.842 -0.560 -3.309 1.00 10.00 N ATOM 569 CA GLN A 35 -6.576 -1.041 -4.670 1.00 10.00 C ATOM 570 C GLN A 35 -5.851 -2.397 -4.656 1.00 10.00 C ATOM 571 O GLN A 35 -6.181 -3.279 -5.449 1.00 10.00 O ATOM 572 CB GLN A 35 -5.799 0.054 -5.421 1.00 10.00 C ATOM 573 CG GLN A 35 -5.280 -0.387 -6.790 1.00 10.00 C ATOM 574 CD GLN A 35 -4.708 0.788 -7.582 1.00 10.00 C ATOM 575 OE1 GLN A 35 -5.419 1.533 -8.245 1.00 10.00 O ATOM 576 NE2 GLN A 35 -3.409 1.004 -7.550 1.00 10.00 N ATOM 0 H GLN A 35 -6.170 0.134 -2.981 1.00 10.00 H new ATOM 0 HA GLN A 35 -7.512 -1.226 -5.197 1.00 10.00 H new ATOM 0 HB2 GLN A 35 -6.446 0.922 -5.550 1.00 10.00 H new ATOM 0 HB3 GLN A 35 -4.956 0.373 -4.809 1.00 10.00 H new ATOM 0 HG2 GLN A 35 -4.510 -1.147 -6.660 1.00 10.00 H new ATOM 0 HG3 GLN A 35 -6.090 -0.847 -7.356 1.00 10.00 H new ATOM 0 HE21 GLN A 35 -2.804 0.392 -7.002 1.00 10.00 H new ATOM 0 HE22 GLN A 35 -3.008 1.783 -8.073 1.00 10.00 H new ATOM 585 N ILE A 36 -4.945 -2.627 -3.702 1.00 10.00 N ATOM 586 CA ILE A 36 -4.402 -3.962 -3.406 1.00 10.00 C ATOM 587 C ILE A 36 -5.542 -4.897 -2.977 1.00 10.00 C ATOM 588 O ILE A 36 -5.589 -6.037 -3.420 1.00 10.00 O ATOM 589 CB ILE A 36 -3.274 -3.888 -2.361 1.00 10.00 C ATOM 590 CG1 ILE A 36 -2.101 -3.021 -2.879 1.00 10.00 C ATOM 591 CG2 ILE A 36 -2.744 -5.307 -2.041 1.00 10.00 C ATOM 592 CD1 ILE A 36 -1.246 -2.463 -1.740 1.00 10.00 C ATOM 0 H ILE A 36 -4.563 -1.891 -3.108 1.00 10.00 H new ATOM 0 HA ILE A 36 -3.951 -4.375 -4.308 1.00 10.00 H new ATOM 0 HB ILE A 36 -3.685 -3.436 -1.459 1.00 10.00 H new ATOM 0 HG12 ILE A 36 -1.475 -3.619 -3.541 1.00 10.00 H new ATOM 0 HG13 ILE A 36 -2.496 -2.196 -3.472 1.00 10.00 H new ATOM 0 HG21 ILE A 36 -1.947 -5.239 -1.301 1.00 10.00 H new ATOM 0 HG22 ILE A 36 -3.556 -5.918 -1.646 1.00 10.00 H new ATOM 0 HG23 ILE A 36 -2.356 -5.764 -2.951 1.00 10.00 H new ATOM 0 HD11 ILE A 36 -0.436 -1.862 -2.154 1.00 10.00 H new ATOM 0 HD12 ILE A 36 -1.864 -1.842 -1.092 1.00 10.00 H new ATOM 0 HD13 ILE A 36 -0.827 -3.287 -1.162 1.00 10.00 H new ATOM 604 N GLY A 37 -6.542 -4.412 -2.232 1.00 10.00 N ATOM 605 CA GLY A 37 -7.785 -5.145 -1.959 1.00 10.00 C ATOM 606 C GLY A 37 -8.626 -5.539 -3.193 1.00 10.00 C ATOM 607 O GLY A 37 -9.519 -6.379 -3.061 1.00 10.00 O ATOM 0 H GLY A 37 -6.511 -3.490 -1.797 1.00 10.00 H new ATOM 0 HA2 GLY A 37 -7.535 -6.053 -1.410 1.00 10.00 H new ATOM 0 HA3 GLY A 37 -8.405 -4.536 -1.301 1.00 10.00 H new ATOM 611 N ARG A 38 -8.338 -5.001 -4.392 1.00 10.00 N ATOM 612 CA ARG A 38 -8.896 -5.463 -5.682 1.00 10.00 C ATOM 613 C ARG A 38 -7.953 -6.432 -6.404 1.00 10.00 C ATOM 614 O ARG A 38 -8.388 -7.479 -6.880 1.00 10.00 O ATOM 615 CB ARG A 38 -9.198 -4.271 -6.614 1.00 10.00 C ATOM 616 CG ARG A 38 -10.109 -3.204 -5.988 1.00 10.00 C ATOM 617 CD ARG A 38 -10.454 -2.077 -6.971 1.00 10.00 C ATOM 618 NE ARG A 38 -11.321 -2.539 -8.076 1.00 10.00 N ATOM 619 CZ ARG A 38 -11.664 -1.850 -9.151 1.00 10.00 C ATOM 620 NH1 ARG A 38 -11.256 -0.628 -9.353 1.00 10.00 N ATOM 621 NH2 ARG A 38 -12.435 -2.382 -10.057 1.00 10.00 N ATOM 0 H ARG A 38 -7.697 -4.215 -4.496 1.00 10.00 H new ATOM 0 HA ARG A 38 -9.821 -5.989 -5.446 1.00 10.00 H new ATOM 0 HB2 ARG A 38 -8.257 -3.805 -6.907 1.00 10.00 H new ATOM 0 HB3 ARG A 38 -9.666 -4.645 -7.525 1.00 10.00 H new ATOM 0 HG2 ARG A 38 -11.029 -3.674 -5.642 1.00 10.00 H new ATOM 0 HG3 ARG A 38 -9.618 -2.780 -5.112 1.00 10.00 H new ATOM 0 HD2 ARG A 38 -10.953 -1.270 -6.434 1.00 10.00 H new ATOM 0 HD3 ARG A 38 -9.534 -1.664 -7.383 1.00 10.00 H new ATOM 0 HE ARG A 38 -11.692 -3.486 -8.001 1.00 10.00 H new ATOM 0 HH11 ARG A 38 -10.651 -0.173 -8.669 1.00 10.00 H new ATOM 0 HH12 ARG A 38 -11.541 -0.128 -10.195 1.00 10.00 H new ATOM 0 HH21 ARG A 38 -12.778 -3.335 -9.939 1.00 10.00 H new ATOM 0 HH22 ARG A 38 -12.696 -1.845 -10.884 1.00 10.00 H new ATOM 635 N GLU A 39 -6.665 -6.092 -6.484 1.00 10.00 N ATOM 636 CA GLU A 39 -5.650 -6.806 -7.260 1.00 10.00 C ATOM 637 C GLU A 39 -5.100 -8.067 -6.561 1.00 10.00 C ATOM 638 O GLU A 39 -4.808 -9.068 -7.218 1.00 10.00 O ATOM 639 CB GLU A 39 -4.505 -5.818 -7.512 1.00 10.00 C ATOM 640 CG GLU A 39 -4.861 -4.700 -8.503 1.00 10.00 C ATOM 641 CD GLU A 39 -5.116 -5.238 -9.925 1.00 10.00 C ATOM 642 OE1 GLU A 39 -4.137 -5.501 -10.666 1.00 10.00 O ATOM 643 OE2 GLU A 39 -6.298 -5.398 -10.317 1.00 10.00 O ATOM 0 H GLU A 39 -6.287 -5.282 -5.992 1.00 10.00 H new ATOM 0 HA GLU A 39 -6.111 -7.161 -8.182 1.00 10.00 H new ATOM 0 HB2 GLU A 39 -4.208 -5.370 -6.564 1.00 10.00 H new ATOM 0 HB3 GLU A 39 -3.641 -6.365 -7.890 1.00 10.00 H new ATOM 0 HG2 GLU A 39 -5.749 -4.175 -8.151 1.00 10.00 H new ATOM 0 HG3 GLU A 39 -4.050 -3.972 -8.532 1.00 10.00 H new ATOM 650 N ASN A 40 -4.969 -8.022 -5.234 1.00 10.00 N ATOM 651 CA ASN A 40 -4.489 -9.097 -4.365 1.00 10.00 C ATOM 652 C ASN A 40 -5.034 -8.937 -2.921 1.00 10.00 C ATOM 653 O ASN A 40 -4.291 -8.541 -2.018 1.00 10.00 O ATOM 654 CB ASN A 40 -2.944 -9.148 -4.397 1.00 10.00 C ATOM 655 CG ASN A 40 -2.424 -10.490 -3.908 1.00 10.00 C ATOM 656 OD1 ASN A 40 -3.029 -11.161 -3.085 1.00 10.00 O ATOM 657 ND2 ASN A 40 -1.293 -10.936 -4.404 1.00 10.00 N ATOM 0 H ASN A 40 -5.210 -7.183 -4.706 1.00 10.00 H new ATOM 0 HA ASN A 40 -4.867 -10.049 -4.739 1.00 10.00 H new ATOM 0 HB2 ASN A 40 -2.593 -8.968 -5.413 1.00 10.00 H new ATOM 0 HB3 ASN A 40 -2.539 -8.350 -3.774 1.00 10.00 H new ATOM 0 HD21 ASN A 40 -0.924 -11.838 -4.102 1.00 10.00 H new ATOM 0 HD22 ASN A 40 -0.783 -10.381 -5.091 1.00 10.00 H new ATOM 664 N PRO A 41 -6.321 -9.235 -2.653 1.00 10.00 N ATOM 665 CA PRO A 41 -6.906 -9.120 -1.311 1.00 10.00 C ATOM 666 C PRO A 41 -6.214 -9.975 -0.232 1.00 10.00 C ATOM 667 O PRO A 41 -6.352 -9.694 0.959 1.00 10.00 O ATOM 668 CB PRO A 41 -8.389 -9.468 -1.475 1.00 10.00 C ATOM 669 CG PRO A 41 -8.426 -10.307 -2.746 1.00 10.00 C ATOM 670 CD PRO A 41 -7.336 -9.667 -3.600 1.00 10.00 C ATOM 0 HA PRO A 41 -6.764 -8.107 -0.934 1.00 10.00 H new ATOM 0 HB2 PRO A 41 -8.767 -10.024 -0.617 1.00 10.00 H new ATOM 0 HB3 PRO A 41 -9.002 -8.572 -1.569 1.00 10.00 H new ATOM 0 HG2 PRO A 41 -8.218 -11.358 -2.544 1.00 10.00 H new ATOM 0 HG3 PRO A 41 -9.400 -10.263 -3.233 1.00 10.00 H new ATOM 0 HD2 PRO A 41 -6.928 -10.379 -4.318 1.00 10.00 H new ATOM 0 HD3 PRO A 41 -7.726 -8.825 -4.172 1.00 10.00 H new ATOM 678 N GLN A 42 -5.437 -10.989 -0.619 1.00 10.00 N ATOM 679 CA GLN A 42 -4.614 -11.791 0.294 1.00 10.00 C ATOM 680 C GLN A 42 -3.324 -11.064 0.691 1.00 10.00 C ATOM 681 O GLN A 42 -2.931 -11.095 1.857 1.00 10.00 O ATOM 682 CB GLN A 42 -4.264 -13.127 -0.370 1.00 10.00 C ATOM 683 CG GLN A 42 -5.525 -13.871 -0.834 1.00 10.00 C ATOM 684 CD GLN A 42 -5.254 -15.294 -1.331 1.00 10.00 C ATOM 685 OE1 GLN A 42 -4.153 -15.670 -1.716 1.00 10.00 O ATOM 686 NE2 GLN A 42 -6.253 -16.153 -1.342 1.00 10.00 N ATOM 0 H GLN A 42 -5.360 -11.282 -1.593 1.00 10.00 H new ATOM 0 HA GLN A 42 -5.194 -11.961 1.201 1.00 10.00 H new ATOM 0 HB2 GLN A 42 -3.610 -12.950 -1.224 1.00 10.00 H new ATOM 0 HB3 GLN A 42 -3.710 -13.750 0.332 1.00 10.00 H new ATOM 0 HG2 GLN A 42 -6.235 -13.913 -0.008 1.00 10.00 H new ATOM 0 HG3 GLN A 42 -5.999 -13.301 -1.633 1.00 10.00 H new ATOM 0 HE21 GLN A 42 -7.178 -15.863 -1.026 1.00 10.00 H new ATOM 0 HE22 GLN A 42 -6.101 -17.108 -1.666 1.00 10.00 H new ATOM 695 N LEU A 43 -2.674 -10.367 -0.248 1.00 10.00 N ATOM 696 CA LEU A 43 -1.588 -9.431 0.063 1.00 10.00 C ATOM 697 C LEU A 43 -2.095 -8.247 0.889 1.00 10.00 C ATOM 698 O LEU A 43 -1.361 -7.730 1.723 1.00 10.00 O ATOM 699 CB LEU A 43 -0.955 -8.912 -1.238 1.00 10.00 C ATOM 700 CG LEU A 43 0.358 -8.128 -1.064 1.00 10.00 C ATOM 701 CD1 LEU A 43 1.397 -8.849 -0.201 1.00 10.00 C ATOM 702 CD2 LEU A 43 0.968 -7.867 -2.442 1.00 10.00 C ATOM 0 H LEU A 43 -2.886 -10.436 -1.243 1.00 10.00 H new ATOM 0 HA LEU A 43 -0.842 -9.967 0.650 1.00 10.00 H new ATOM 0 HB2 LEU A 43 -0.767 -9.761 -1.895 1.00 10.00 H new ATOM 0 HB3 LEU A 43 -1.677 -8.271 -1.744 1.00 10.00 H new ATOM 0 HG LEU A 43 0.101 -7.202 -0.549 1.00 10.00 H new ATOM 0 HD11 LEU A 43 2.295 -8.236 -0.124 1.00 10.00 H new ATOM 0 HD12 LEU A 43 0.988 -9.020 0.795 1.00 10.00 H new ATOM 0 HD13 LEU A 43 1.649 -9.806 -0.659 1.00 10.00 H new ATOM 0 HD21 LEU A 43 1.899 -7.312 -2.328 1.00 10.00 H new ATOM 0 HD22 LEU A 43 1.170 -8.817 -2.936 1.00 10.00 H new ATOM 0 HD23 LEU A 43 0.270 -7.286 -3.045 1.00 10.00 H new ATOM 714 N LEU A 44 -3.351 -7.837 0.688 1.00 10.00 N ATOM 715 CA LEU A 44 -3.923 -6.698 1.422 1.00 10.00 C ATOM 716 C LEU A 44 -4.067 -7.022 2.910 1.00 10.00 C ATOM 717 O LEU A 44 -3.521 -6.342 3.775 1.00 10.00 O ATOM 718 CB LEU A 44 -5.285 -6.318 0.822 1.00 10.00 C ATOM 719 CG LEU A 44 -5.868 -4.957 1.257 1.00 10.00 C ATOM 720 CD1 LEU A 44 -6.941 -5.107 2.327 1.00 10.00 C ATOM 721 CD2 LEU A 44 -4.859 -3.903 1.725 1.00 10.00 C ATOM 0 H LEU A 44 -3.992 -8.274 0.025 1.00 10.00 H new ATOM 0 HA LEU A 44 -3.244 -5.851 1.327 1.00 10.00 H new ATOM 0 HB2 LEU A 44 -5.193 -6.319 -0.264 1.00 10.00 H new ATOM 0 HB3 LEU A 44 -6.002 -7.096 1.082 1.00 10.00 H new ATOM 0 HG LEU A 44 -6.293 -4.582 0.326 1.00 10.00 H new ATOM 0 HD11 LEU A 44 -7.321 -4.123 2.601 1.00 10.00 H new ATOM 0 HD12 LEU A 44 -7.757 -5.717 1.941 1.00 10.00 H new ATOM 0 HD13 LEU A 44 -6.513 -5.589 3.206 1.00 10.00 H new ATOM 0 HD21 LEU A 44 -5.388 -2.992 2.004 1.00 10.00 H new ATOM 0 HD22 LEU A 44 -4.310 -4.282 2.587 1.00 10.00 H new ATOM 0 HD23 LEU A 44 -4.160 -3.684 0.917 1.00 10.00 H new ATOM 733 N GLN A 45 -4.745 -8.132 3.185 1.00 10.00 N ATOM 734 CA GLN A 45 -4.847 -8.712 4.532 1.00 10.00 C ATOM 735 C GLN A 45 -3.470 -8.944 5.191 1.00 10.00 C ATOM 736 O GLN A 45 -3.317 -8.706 6.391 1.00 10.00 O ATOM 737 CB GLN A 45 -5.662 -10.013 4.471 1.00 10.00 C ATOM 738 CG GLN A 45 -7.157 -9.729 4.244 1.00 10.00 C ATOM 739 CD GLN A 45 -7.930 -11.006 3.927 1.00 10.00 C ATOM 740 OE1 GLN A 45 -8.499 -11.662 4.791 1.00 10.00 O ATOM 741 NE2 GLN A 45 -7.975 -11.403 2.673 1.00 10.00 N ATOM 0 H GLN A 45 -5.247 -8.665 2.475 1.00 10.00 H new ATOM 0 HA GLN A 45 -5.363 -7.991 5.166 1.00 10.00 H new ATOM 0 HB2 GLN A 45 -5.284 -10.644 3.666 1.00 10.00 H new ATOM 0 HB3 GLN A 45 -5.533 -10.569 5.400 1.00 10.00 H new ATOM 0 HG2 GLN A 45 -7.578 -9.260 5.133 1.00 10.00 H new ATOM 0 HG3 GLN A 45 -7.273 -9.020 3.424 1.00 10.00 H new ATOM 0 HE21 GLN A 45 -7.503 -10.861 1.949 1.00 10.00 H new ATOM 0 HE22 GLN A 45 -8.482 -12.253 2.425 1.00 10.00 H new ATOM 750 N GLN A 46 -2.445 -9.330 4.422 1.00 10.00 N ATOM 751 CA GLN A 46 -1.067 -9.454 4.920 1.00 10.00 C ATOM 752 C GLN A 46 -0.400 -8.100 5.206 1.00 10.00 C ATOM 753 O GLN A 46 0.265 -7.949 6.229 1.00 10.00 O ATOM 754 CB GLN A 46 -0.239 -10.245 3.904 1.00 10.00 C ATOM 755 CG GLN A 46 -0.514 -11.748 4.032 1.00 10.00 C ATOM 756 CD GLN A 46 0.197 -12.541 2.943 1.00 10.00 C ATOM 757 OE1 GLN A 46 1.294 -13.056 3.118 1.00 10.00 O ATOM 758 NE2 GLN A 46 -0.399 -12.653 1.776 1.00 10.00 N ATOM 0 H GLN A 46 -2.546 -9.566 3.435 1.00 10.00 H new ATOM 0 HA GLN A 46 -1.111 -9.979 5.874 1.00 10.00 H new ATOM 0 HB2 GLN A 46 -0.478 -9.911 2.894 1.00 10.00 H new ATOM 0 HB3 GLN A 46 0.822 -10.050 4.061 1.00 10.00 H new ATOM 0 HG2 GLN A 46 -0.185 -12.097 5.011 1.00 10.00 H new ATOM 0 HG3 GLN A 46 -1.587 -11.929 3.973 1.00 10.00 H new ATOM 0 HE21 GLN A 46 -1.313 -12.225 1.627 1.00 10.00 H new ATOM 0 HE22 GLN A 46 0.053 -13.168 1.020 1.00 10.00 H new ATOM 767 N ILE A 47 -0.603 -7.088 4.361 1.00 10.00 N ATOM 768 CA ILE A 47 -0.183 -5.705 4.625 1.00 10.00 C ATOM 769 C ILE A 47 -0.841 -5.163 5.902 1.00 10.00 C ATOM 770 O ILE A 47 -0.177 -4.475 6.670 1.00 10.00 O ATOM 771 CB ILE A 47 -0.430 -4.825 3.381 1.00 10.00 C ATOM 772 CG1 ILE A 47 0.655 -5.172 2.336 1.00 10.00 C ATOM 773 CG2 ILE A 47 -0.395 -3.325 3.722 1.00 10.00 C ATOM 774 CD1 ILE A 47 0.378 -4.610 0.945 1.00 10.00 C ATOM 0 H ILE A 47 -1.070 -7.204 3.461 1.00 10.00 H new ATOM 0 HA ILE A 47 0.890 -5.683 4.814 1.00 10.00 H new ATOM 0 HB ILE A 47 -1.425 -5.028 2.986 1.00 10.00 H new ATOM 0 HG12 ILE A 47 1.616 -4.793 2.685 1.00 10.00 H new ATOM 0 HG13 ILE A 47 0.746 -6.256 2.267 1.00 10.00 H new ATOM 0 HG21 ILE A 47 -0.573 -2.742 2.818 1.00 10.00 H new ATOM 0 HG22 ILE A 47 -1.168 -3.101 4.457 1.00 10.00 H new ATOM 0 HG23 ILE A 47 0.581 -3.068 4.133 1.00 10.00 H new ATOM 0 HD11 ILE A 47 1.184 -4.897 0.270 1.00 10.00 H new ATOM 0 HD12 ILE A 47 -0.566 -5.008 0.573 1.00 10.00 H new ATOM 0 HD13 ILE A 47 0.318 -3.523 0.997 1.00 10.00 H new ATOM 786 N SER A 48 -2.089 -5.530 6.207 1.00 10.00 N ATOM 787 CA SER A 48 -2.729 -5.170 7.488 1.00 10.00 C ATOM 788 C SER A 48 -2.069 -5.852 8.698 1.00 10.00 C ATOM 789 O SER A 48 -1.989 -5.257 9.775 1.00 10.00 O ATOM 790 CB SER A 48 -4.227 -5.499 7.473 1.00 10.00 C ATOM 791 OG SER A 48 -4.894 -4.752 6.467 1.00 10.00 O ATOM 0 H SER A 48 -2.683 -6.079 5.585 1.00 10.00 H new ATOM 0 HA SER A 48 -2.593 -4.094 7.596 1.00 10.00 H new ATOM 0 HB2 SER A 48 -4.369 -6.565 7.296 1.00 10.00 H new ATOM 0 HB3 SER A 48 -4.663 -5.277 8.447 1.00 10.00 H new ATOM 0 HG SER A 48 -5.848 -4.976 6.471 1.00 10.00 H new ATOM 797 N GLN A 49 -1.547 -7.073 8.530 1.00 10.00 N ATOM 798 CA GLN A 49 -0.776 -7.814 9.542 1.00 10.00 C ATOM 799 C GLN A 49 0.682 -7.323 9.704 1.00 10.00 C ATOM 800 O GLN A 49 1.318 -7.629 10.717 1.00 10.00 O ATOM 801 CB GLN A 49 -0.797 -9.311 9.180 1.00 10.00 C ATOM 802 CG GLN A 49 -2.179 -9.947 9.411 1.00 10.00 C ATOM 803 CD GLN A 49 -2.244 -11.406 8.951 1.00 10.00 C ATOM 804 OE1 GLN A 49 -1.788 -11.782 7.878 1.00 10.00 O ATOM 805 NE2 GLN A 49 -2.816 -12.293 9.739 1.00 10.00 N ATOM 0 H GLN A 49 -1.652 -7.592 7.658 1.00 10.00 H new ATOM 0 HA GLN A 49 -1.253 -7.636 10.506 1.00 10.00 H new ATOM 0 HB2 GLN A 49 -0.513 -9.434 8.135 1.00 10.00 H new ATOM 0 HB3 GLN A 49 -0.052 -9.838 9.777 1.00 10.00 H new ATOM 0 HG2 GLN A 49 -2.426 -9.894 10.471 1.00 10.00 H new ATOM 0 HG3 GLN A 49 -2.934 -9.369 8.878 1.00 10.00 H new ATOM 0 HE21 GLN A 49 -3.203 -12.003 10.637 1.00 10.00 H new ATOM 0 HE22 GLN A 49 -2.872 -13.270 9.451 1.00 10.00 H new ATOM 814 N HIS A 50 1.207 -6.545 8.749 1.00 10.00 N ATOM 815 CA HIS A 50 2.615 -6.117 8.663 1.00 10.00 C ATOM 816 C HIS A 50 2.755 -4.624 8.283 1.00 10.00 C ATOM 817 O HIS A 50 3.695 -4.230 7.588 1.00 10.00 O ATOM 818 CB HIS A 50 3.359 -7.032 7.668 1.00 10.00 C ATOM 819 CG HIS A 50 3.327 -8.505 8.003 1.00 10.00 C ATOM 820 ND1 HIS A 50 3.801 -9.096 9.154 1.00 10.00 N ATOM 821 CD2 HIS A 50 2.852 -9.512 7.204 1.00 10.00 C ATOM 822 CE1 HIS A 50 3.606 -10.421 9.058 1.00 10.00 C ATOM 823 NE2 HIS A 50 3.034 -10.727 7.879 1.00 10.00 N ATOM 0 H HIS A 50 0.642 -6.180 7.982 1.00 10.00 H new ATOM 0 HA HIS A 50 3.068 -6.214 9.649 1.00 10.00 H new ATOM 0 HB2 HIS A 50 2.927 -6.891 6.677 1.00 10.00 H new ATOM 0 HB3 HIS A 50 4.399 -6.711 7.611 1.00 10.00 H new ATOM 0 HD2 HIS A 50 2.414 -9.391 6.224 1.00 10.00 H new ATOM 0 HE1 HIS A 50 3.871 -11.140 9.819 1.00 10.00 H new ATOM 0 HE2 HIS A 50 2.783 -11.657 7.544 1.00 10.00 H new ATOM 831 N GLN A 51 1.797 -3.783 8.687 1.00 10.00 N ATOM 832 CA GLN A 51 1.608 -2.433 8.139 1.00 10.00 C ATOM 833 C GLN A 51 2.807 -1.492 8.347 1.00 10.00 C ATOM 834 O GLN A 51 3.122 -0.694 7.467 1.00 10.00 O ATOM 835 CB GLN A 51 0.312 -1.846 8.723 1.00 10.00 C ATOM 836 CG GLN A 51 -0.260 -0.749 7.816 1.00 10.00 C ATOM 837 CD GLN A 51 -1.547 -0.144 8.379 1.00 10.00 C ATOM 838 OE1 GLN A 51 -1.600 0.357 9.495 1.00 10.00 O ATOM 839 NE2 GLN A 51 -2.636 -0.160 7.638 1.00 10.00 N ATOM 0 H GLN A 51 1.122 -4.023 9.413 1.00 10.00 H new ATOM 0 HA GLN A 51 1.528 -2.524 7.056 1.00 10.00 H new ATOM 0 HB2 GLN A 51 -0.425 -2.639 8.848 1.00 10.00 H new ATOM 0 HB3 GLN A 51 0.510 -1.436 9.713 1.00 10.00 H new ATOM 0 HG2 GLN A 51 0.483 0.038 7.688 1.00 10.00 H new ATOM 0 HG3 GLN A 51 -0.458 -1.164 6.828 1.00 10.00 H new ATOM 0 HE21 GLN A 51 -2.612 -0.573 6.706 1.00 10.00 H new ATOM 0 HE22 GLN A 51 -3.503 0.240 7.997 1.00 10.00 H new ATOM 848 N GLU A 52 3.523 -1.611 9.468 1.00 10.00 N ATOM 849 CA GLU A 52 4.763 -0.855 9.709 1.00 10.00 C ATOM 850 C GLU A 52 5.889 -1.261 8.741 1.00 10.00 C ATOM 851 O GLU A 52 6.640 -0.405 8.273 1.00 10.00 O ATOM 852 CB GLU A 52 5.228 -1.040 11.163 1.00 10.00 C ATOM 853 CG GLU A 52 4.245 -0.426 12.170 1.00 10.00 C ATOM 854 CD GLU A 52 4.786 -0.540 13.610 1.00 10.00 C ATOM 855 OE1 GLU A 52 4.537 -1.573 14.278 1.00 10.00 O ATOM 856 OE2 GLU A 52 5.460 0.406 14.089 1.00 10.00 O ATOM 0 H GLU A 52 3.264 -2.232 10.235 1.00 10.00 H new ATOM 0 HA GLU A 52 4.539 0.196 9.530 1.00 10.00 H new ATOM 0 HB2 GLU A 52 5.343 -2.103 11.373 1.00 10.00 H new ATOM 0 HB3 GLU A 52 6.209 -0.582 11.290 1.00 10.00 H new ATOM 0 HG2 GLU A 52 4.074 0.622 11.924 1.00 10.00 H new ATOM 0 HG3 GLU A 52 3.282 -0.932 12.098 1.00 10.00 H new ATOM 863 N HIS A 53 5.983 -2.548 8.385 1.00 10.00 N ATOM 864 CA HIS A 53 6.943 -3.041 7.391 1.00 10.00 C ATOM 865 C HIS A 53 6.579 -2.561 5.975 1.00 10.00 C ATOM 866 O HIS A 53 7.461 -2.139 5.227 1.00 10.00 O ATOM 867 CB HIS A 53 7.028 -4.574 7.462 1.00 10.00 C ATOM 868 CG HIS A 53 8.294 -5.124 6.854 1.00 10.00 C ATOM 869 ND1 HIS A 53 9.441 -5.461 7.539 1.00 10.00 N ATOM 870 CD2 HIS A 53 8.532 -5.375 5.528 1.00 10.00 C ATOM 871 CE1 HIS A 53 10.348 -5.903 6.651 1.00 10.00 C ATOM 872 NE2 HIS A 53 9.838 -5.869 5.408 1.00 10.00 N ATOM 0 H HIS A 53 5.392 -3.280 8.780 1.00 10.00 H new ATOM 0 HA HIS A 53 7.926 -2.630 7.622 1.00 10.00 H new ATOM 0 HB2 HIS A 53 6.966 -4.888 8.504 1.00 10.00 H new ATOM 0 HB3 HIS A 53 6.168 -5.004 6.948 1.00 10.00 H new ATOM 0 HD2 HIS A 53 7.835 -5.219 4.718 1.00 10.00 H new ATOM 0 HE1 HIS A 53 11.344 -6.238 6.901 1.00 10.00 H new ATOM 0 HE2 HIS A 53 10.309 -6.148 4.547 1.00 10.00 H new ATOM 880 N PHE A 54 5.287 -2.541 5.623 1.00 10.00 N ATOM 881 CA PHE A 54 4.800 -1.921 4.383 1.00 10.00 C ATOM 882 C PHE A 54 5.130 -0.434 4.312 1.00 10.00 C ATOM 883 O PHE A 54 5.697 -0.008 3.311 1.00 10.00 O ATOM 884 CB PHE A 54 3.293 -2.170 4.219 1.00 10.00 C ATOM 885 CG PHE A 54 2.724 -1.680 2.898 1.00 10.00 C ATOM 886 CD1 PHE A 54 3.205 -2.214 1.687 1.00 10.00 C ATOM 887 CD2 PHE A 54 1.706 -0.706 2.871 1.00 10.00 C ATOM 888 CE1 PHE A 54 2.678 -1.776 0.460 1.00 10.00 C ATOM 889 CE2 PHE A 54 1.168 -0.280 1.642 1.00 10.00 C ATOM 890 CZ PHE A 54 1.657 -0.810 0.436 1.00 10.00 C ATOM 0 H PHE A 54 4.548 -2.955 6.191 1.00 10.00 H new ATOM 0 HA PHE A 54 5.322 -2.393 3.550 1.00 10.00 H new ATOM 0 HB2 PHE A 54 3.100 -3.239 4.311 1.00 10.00 H new ATOM 0 HB3 PHE A 54 2.763 -1.679 5.035 1.00 10.00 H new ATOM 0 HD1 PHE A 54 3.982 -2.964 1.701 1.00 10.00 H new ATOM 0 HD2 PHE A 54 1.338 -0.286 3.795 1.00 10.00 H new ATOM 0 HE1 PHE A 54 3.058 -2.182 -0.466 1.00 10.00 H new ATOM 0 HE2 PHE A 54 0.378 0.456 1.626 1.00 10.00 H new ATOM 0 HZ PHE A 54 1.250 -0.476 -0.507 1.00 10.00 H new ATOM 900 N ILE A 55 4.872 0.333 5.374 1.00 10.00 N ATOM 901 CA ILE A 55 5.242 1.754 5.479 1.00 10.00 C ATOM 902 C ILE A 55 6.764 1.972 5.349 1.00 10.00 C ATOM 903 O ILE A 55 7.186 2.943 4.722 1.00 10.00 O ATOM 904 CB ILE A 55 4.605 2.357 6.742 1.00 10.00 C ATOM 905 CG1 ILE A 55 3.104 2.576 6.436 1.00 10.00 C ATOM 906 CG2 ILE A 55 5.277 3.665 7.200 1.00 10.00 C ATOM 907 CD1 ILE A 55 2.270 2.926 7.664 1.00 10.00 C ATOM 0 H ILE A 55 4.392 -0.019 6.202 1.00 10.00 H new ATOM 0 HA ILE A 55 4.833 2.304 4.631 1.00 10.00 H new ATOM 0 HB ILE A 55 4.743 1.667 7.574 1.00 10.00 H new ATOM 0 HG12 ILE A 55 3.005 3.375 5.702 1.00 10.00 H new ATOM 0 HG13 ILE A 55 2.700 1.672 5.980 1.00 10.00 H new ATOM 0 HG21 ILE A 55 4.778 4.036 8.095 1.00 10.00 H new ATOM 0 HG22 ILE A 55 6.327 3.476 7.421 1.00 10.00 H new ATOM 0 HG23 ILE A 55 5.201 4.410 6.408 1.00 10.00 H new ATOM 0 HD11 ILE A 55 1.230 3.064 7.370 1.00 10.00 H new ATOM 0 HD12 ILE A 55 2.337 2.117 8.392 1.00 10.00 H new ATOM 0 HD13 ILE A 55 2.647 3.847 8.109 1.00 10.00 H new ATOM 919 N GLN A 56 7.607 1.055 5.839 1.00 10.00 N ATOM 920 CA GLN A 56 9.058 1.121 5.610 1.00 10.00 C ATOM 921 C GLN A 56 9.472 0.766 4.170 1.00 10.00 C ATOM 922 O GLN A 56 10.277 1.492 3.592 1.00 10.00 O ATOM 923 CB GLN A 56 9.808 0.268 6.646 1.00 10.00 C ATOM 924 CG GLN A 56 9.823 0.916 8.044 1.00 10.00 C ATOM 925 CD GLN A 56 10.686 2.180 8.106 1.00 10.00 C ATOM 926 OE1 GLN A 56 10.281 3.271 7.721 1.00 10.00 O ATOM 927 NE2 GLN A 56 11.910 2.091 8.582 1.00 10.00 N ATOM 0 H GLN A 56 7.309 0.256 6.398 1.00 10.00 H new ATOM 0 HA GLN A 56 9.347 2.164 5.743 1.00 10.00 H new ATOM 0 HB2 GLN A 56 9.341 -0.715 6.710 1.00 10.00 H new ATOM 0 HB3 GLN A 56 10.833 0.112 6.310 1.00 10.00 H new ATOM 0 HG2 GLN A 56 8.802 1.164 8.335 1.00 10.00 H new ATOM 0 HG3 GLN A 56 10.194 0.193 8.770 1.00 10.00 H new ATOM 0 HE21 GLN A 56 12.266 1.193 8.908 1.00 10.00 H new ATOM 0 HE22 GLN A 56 12.502 2.921 8.625 1.00 10.00 H new ATOM 936 N MET A 57 8.893 -0.260 3.533 1.00 10.00 N ATOM 937 CA MET A 57 9.111 -0.530 2.095 1.00 10.00 C ATOM 938 C MET A 57 8.596 0.614 1.199 1.00 10.00 C ATOM 939 O MET A 57 9.155 0.896 0.141 1.00 10.00 O ATOM 940 CB MET A 57 8.434 -1.848 1.683 1.00 10.00 C ATOM 941 CG MET A 57 9.085 -3.077 2.328 1.00 10.00 C ATOM 942 SD MET A 57 8.338 -4.667 1.860 1.00 10.00 S ATOM 943 CE MET A 57 8.936 -4.824 0.153 1.00 10.00 C ATOM 0 H MET A 57 8.266 -0.923 3.989 1.00 10.00 H new ATOM 0 HA MET A 57 10.189 -0.609 1.951 1.00 10.00 H new ATOM 0 HB2 MET A 57 7.381 -1.813 1.961 1.00 10.00 H new ATOM 0 HB3 MET A 57 8.474 -1.948 0.598 1.00 10.00 H new ATOM 0 HG2 MET A 57 10.141 -3.094 2.060 1.00 10.00 H new ATOM 0 HG3 MET A 57 9.033 -2.972 3.412 1.00 10.00 H new ATOM 0 HE1 MET A 57 8.638 -5.792 -0.249 1.00 10.00 H new ATOM 0 HE2 MET A 57 8.506 -4.030 -0.458 1.00 10.00 H new ATOM 0 HE3 MET A 57 10.023 -4.744 0.139 1.00 10.00 H new ATOM 953 N LEU A 58 7.553 1.313 1.643 1.00 10.00 N ATOM 954 CA LEU A 58 7.029 2.561 1.084 1.00 10.00 C ATOM 955 C LEU A 58 8.012 3.744 1.197 1.00 10.00 C ATOM 956 O LEU A 58 8.078 4.581 0.296 1.00 10.00 O ATOM 957 CB LEU A 58 5.722 2.868 1.839 1.00 10.00 C ATOM 958 CG LEU A 58 4.448 2.445 1.108 1.00 10.00 C ATOM 959 CD1 LEU A 58 3.278 2.508 2.093 1.00 10.00 C ATOM 960 CD2 LEU A 58 4.187 3.391 -0.062 1.00 10.00 C ATOM 0 H LEU A 58 7.016 1.005 2.454 1.00 10.00 H new ATOM 0 HA LEU A 58 6.863 2.432 0.014 1.00 10.00 H new ATOM 0 HB2 LEU A 58 5.752 2.369 2.807 1.00 10.00 H new ATOM 0 HB3 LEU A 58 5.674 3.939 2.034 1.00 10.00 H new ATOM 0 HG LEU A 58 4.558 1.431 0.723 1.00 10.00 H new ATOM 0 HD11 LEU A 58 2.360 2.209 1.587 1.00 10.00 H new ATOM 0 HD12 LEU A 58 3.469 1.834 2.928 1.00 10.00 H new ATOM 0 HD13 LEU A 58 3.171 3.526 2.466 1.00 10.00 H new ATOM 0 HD21 LEU A 58 3.278 3.086 -0.581 1.00 10.00 H new ATOM 0 HD22 LEU A 58 4.068 4.408 0.312 1.00 10.00 H new ATOM 0 HD23 LEU A 58 5.029 3.355 -0.754 1.00 10.00 H new