USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 348 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 34 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 41 GLN : amide:sc= -1.49 K(o=-1.5,f=-7.1!) USER MOD Set 2.1: A 29 ASN : amide:sc= -0.611 K(o=-1.9,f=-4.6) USER MOD Set 2.2: A 33 GLN : amide:sc= -1.31 K(o=-1.9,f=-4.5!) USER MOD Single : A 11 GLN : amide:sc= -0.0402 X(o=-0.04,f=0) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 22 ASN : amide:sc= 0.752 K(o=0.75,f=-0.74) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 GLN : amide:sc= -0.0566 K(o=-0.057,f=-2.2!) USER MOD Single : A 36 LYS NZ :NH3+ 130:sc= -0.0187 (180deg=-0.899) USER MOD Single : A 40 SER OG : rot -29:sc= 0.0124 USER MOD Single : A 42 SER OG : rot 180:sc= -0.234 USER MOD Single : A 44 ASN : amide:sc= -0.0471 X(o=-0.047,f=0) USER MOD Single : A 50 LYS NZ :NH3+ 157:sc= -0.12 (180deg=-0.938) USER MOD Single : A 51 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.031) USER MOD Single : A 53 ASN : amide:sc= -0.99 X(o=-0.99,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 181 N GLN A 11 89.243 1.528 0.831 1.00 0.00 N ATOM 182 CA GLN A 11 89.598 2.335 -0.329 1.00 0.00 C ATOM 183 C GLN A 11 90.285 3.623 0.088 1.00 0.00 C ATOM 184 O GLN A 11 91.145 4.136 -0.632 1.00 0.00 O ATOM 185 CB GLN A 11 88.359 2.660 -1.159 1.00 0.00 C ATOM 186 CG GLN A 11 88.648 3.501 -2.392 1.00 0.00 C ATOM 187 CD GLN A 11 87.537 4.487 -2.697 1.00 0.00 C ATOM 188 OE1 GLN A 11 86.876 4.395 -3.732 1.00 0.00 O ATOM 189 NE2 GLN A 11 87.326 5.438 -1.794 1.00 0.00 N ATOM 0 HA GLN A 11 90.291 1.752 -0.935 1.00 0.00 H new ATOM 0 HB2 GLN A 11 87.887 1.728 -1.469 1.00 0.00 H new ATOM 0 HB3 GLN A 11 87.641 3.188 -0.531 1.00 0.00 H new ATOM 0 HG2 GLN A 11 89.582 4.044 -2.246 1.00 0.00 H new ATOM 0 HG3 GLN A 11 88.792 2.844 -3.250 1.00 0.00 H new ATOM 0 HE21 GLN A 11 87.898 5.476 -0.950 1.00 0.00 H new ATOM 0 HE22 GLN A 11 86.592 6.130 -1.944 1.00 0.00 H new ATOM 198 N ASN A 12 89.922 4.136 1.262 1.00 0.00 N ATOM 199 CA ASN A 12 90.517 5.369 1.753 1.00 0.00 C ATOM 200 C ASN A 12 92.024 5.251 1.684 1.00 0.00 C ATOM 201 O ASN A 12 92.709 6.168 1.232 1.00 0.00 O ATOM 202 CB ASN A 12 90.072 5.649 3.191 1.00 0.00 C ATOM 203 CG ASN A 12 90.611 6.964 3.718 1.00 0.00 C ATOM 204 OD1 ASN A 12 90.161 8.038 3.319 1.00 0.00 O ATOM 205 ND2 ASN A 12 91.582 6.886 4.621 1.00 0.00 N ATOM 0 H ASN A 12 89.227 3.720 1.882 1.00 0.00 H new ATOM 0 HA ASN A 12 90.186 6.200 1.131 1.00 0.00 H new ATOM 0 HB2 ASN A 12 88.983 5.662 3.235 1.00 0.00 H new ATOM 0 HB3 ASN A 12 90.407 4.837 3.837 1.00 0.00 H new ATOM 0 HD21 ASN A 12 91.985 7.738 5.012 1.00 0.00 H new ATOM 0 HD22 ASN A 12 91.925 5.974 4.923 1.00 0.00 H new ATOM 212 N ALA A 13 92.541 4.105 2.105 1.00 0.00 N ATOM 213 CA ALA A 13 93.969 3.873 2.052 1.00 0.00 C ATOM 214 C ALA A 13 94.477 4.084 0.630 1.00 0.00 C ATOM 215 O ALA A 13 95.499 4.733 0.420 1.00 0.00 O ATOM 216 CB ALA A 13 94.299 2.469 2.536 1.00 0.00 C ATOM 0 H ALA A 13 91.995 3.331 2.483 1.00 0.00 H new ATOM 0 HA ALA A 13 94.466 4.585 2.711 1.00 0.00 H new ATOM 0 HB1 ALA A 13 95.377 2.312 2.489 1.00 0.00 H new ATOM 0 HB2 ALA A 13 93.959 2.349 3.565 1.00 0.00 H new ATOM 0 HB3 ALA A 13 93.798 1.738 1.901 1.00 0.00 H new ATOM 222 N PHE A 14 93.773 3.509 -0.346 1.00 0.00 N ATOM 223 CA PHE A 14 94.169 3.609 -1.746 1.00 0.00 C ATOM 224 C PHE A 14 94.295 5.050 -2.212 1.00 0.00 C ATOM 225 O PHE A 14 95.332 5.457 -2.720 1.00 0.00 O ATOM 226 CB PHE A 14 93.127 2.898 -2.609 1.00 0.00 C ATOM 227 CG PHE A 14 93.514 2.765 -4.055 1.00 0.00 C ATOM 228 CD1 PHE A 14 93.297 3.809 -4.941 1.00 0.00 C ATOM 229 CD2 PHE A 14 94.093 1.599 -4.529 1.00 0.00 C ATOM 230 CE1 PHE A 14 93.652 3.692 -6.272 1.00 0.00 C ATOM 231 CE2 PHE A 14 94.449 1.476 -5.859 1.00 0.00 C ATOM 232 CZ PHE A 14 94.229 2.524 -6.731 1.00 0.00 C ATOM 0 H PHE A 14 92.923 2.968 -0.189 1.00 0.00 H new ATOM 0 HA PHE A 14 95.149 3.142 -1.846 1.00 0.00 H new ATOM 0 HB2 PHE A 14 92.949 1.904 -2.199 1.00 0.00 H new ATOM 0 HB3 PHE A 14 92.185 3.443 -2.545 1.00 0.00 H new ATOM 0 HD1 PHE A 14 92.845 4.724 -4.587 1.00 0.00 H new ATOM 0 HD2 PHE A 14 94.268 0.776 -3.851 1.00 0.00 H new ATOM 0 HE1 PHE A 14 93.478 4.513 -6.952 1.00 0.00 H new ATOM 0 HE2 PHE A 14 94.899 0.561 -6.216 1.00 0.00 H new ATOM 0 HZ PHE A 14 94.508 2.430 -7.770 1.00 0.00 H new ATOM 242 N TRP A 15 93.224 5.807 -2.065 1.00 0.00 N ATOM 243 CA TRP A 15 93.214 7.198 -2.506 1.00 0.00 C ATOM 244 C TRP A 15 94.296 8.026 -1.818 1.00 0.00 C ATOM 245 O TRP A 15 94.991 8.806 -2.469 1.00 0.00 O ATOM 246 CB TRP A 15 91.843 7.822 -2.276 1.00 0.00 C ATOM 247 CG TRP A 15 90.981 7.790 -3.498 1.00 0.00 C ATOM 248 CD1 TRP A 15 90.662 6.693 -4.246 1.00 0.00 C ATOM 249 CD2 TRP A 15 90.338 8.904 -4.123 1.00 0.00 C ATOM 250 NE1 TRP A 15 89.857 7.057 -5.298 1.00 0.00 N ATOM 251 CE2 TRP A 15 89.642 8.410 -5.243 1.00 0.00 C ATOM 252 CE3 TRP A 15 90.281 10.272 -3.843 1.00 0.00 C ATOM 253 CZ2 TRP A 15 88.900 9.237 -6.082 1.00 0.00 C ATOM 254 CZ3 TRP A 15 89.544 11.092 -4.676 1.00 0.00 C ATOM 255 CH2 TRP A 15 88.861 10.572 -5.783 1.00 0.00 C ATOM 0 H TRP A 15 92.350 5.488 -1.646 1.00 0.00 H new ATOM 0 HA TRP A 15 93.431 7.199 -3.574 1.00 0.00 H new ATOM 0 HB2 TRP A 15 91.339 7.293 -1.467 1.00 0.00 H new ATOM 0 HB3 TRP A 15 91.968 8.855 -1.952 1.00 0.00 H new ATOM 0 HD1 TRP A 15 90.994 5.686 -4.041 1.00 0.00 H new ATOM 0 HE1 TRP A 15 89.481 6.424 -6.004 1.00 0.00 H new ATOM 0 HE3 TRP A 15 90.804 10.681 -2.991 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 88.374 8.840 -6.938 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 89.494 12.151 -4.470 1.00 0.00 H new ATOM 0 HH2 TRP A 15 88.292 11.239 -6.414 1.00 0.00 H new ATOM 266 N GLU A 16 94.444 7.857 -0.508 1.00 0.00 N ATOM 267 CA GLU A 16 95.465 8.614 0.209 1.00 0.00 C ATOM 268 C GLU A 16 96.840 8.149 -0.257 1.00 0.00 C ATOM 269 O GLU A 16 97.674 8.950 -0.679 1.00 0.00 O ATOM 270 CB GLU A 16 95.317 8.415 1.720 1.00 0.00 C ATOM 271 CG GLU A 16 96.405 9.094 2.537 1.00 0.00 C ATOM 272 CD GLU A 16 97.285 8.107 3.282 1.00 0.00 C ATOM 273 OE1 GLU A 16 96.870 6.940 3.439 1.00 0.00 O ATOM 274 OE2 GLU A 16 98.389 8.503 3.710 1.00 0.00 O ATOM 0 H GLU A 16 93.888 7.222 0.065 1.00 0.00 H new ATOM 0 HA GLU A 16 95.347 9.677 -0.002 1.00 0.00 H new ATOM 0 HB2 GLU A 16 94.346 8.799 2.034 1.00 0.00 H new ATOM 0 HB3 GLU A 16 95.324 7.347 1.939 1.00 0.00 H new ATOM 0 HG2 GLU A 16 97.025 9.699 1.876 1.00 0.00 H new ATOM 0 HG3 GLU A 16 95.944 9.775 3.253 1.00 0.00 H new ATOM 281 N ILE A 17 97.062 6.843 -0.174 1.00 0.00 N ATOM 282 CA ILE A 17 98.329 6.250 -0.584 1.00 0.00 C ATOM 283 C ILE A 17 98.707 6.699 -1.998 1.00 0.00 C ATOM 284 O ILE A 17 99.841 7.087 -2.253 1.00 0.00 O ATOM 285 CB ILE A 17 98.274 4.706 -0.530 1.00 0.00 C ATOM 286 CG1 ILE A 17 98.125 4.234 0.918 1.00 0.00 C ATOM 287 CG2 ILE A 17 99.520 4.096 -1.160 1.00 0.00 C ATOM 288 CD1 ILE A 17 97.554 2.838 1.043 1.00 0.00 C ATOM 0 H ILE A 17 96.378 6.172 0.175 1.00 0.00 H new ATOM 0 HA ILE A 17 99.089 6.595 0.117 1.00 0.00 H new ATOM 0 HB ILE A 17 97.407 4.373 -1.101 1.00 0.00 H new ATOM 0 HG12 ILE A 17 99.100 4.264 1.403 1.00 0.00 H new ATOM 0 HG13 ILE A 17 97.481 4.931 1.454 1.00 0.00 H new ATOM 0 HG21 ILE A 17 99.458 3.009 -1.110 1.00 0.00 H new ATOM 0 HG22 ILE A 17 99.591 4.408 -2.202 1.00 0.00 H new ATOM 0 HG23 ILE A 17 100.404 4.434 -0.619 1.00 0.00 H new ATOM 0 HD11 ILE A 17 97.477 2.570 2.097 1.00 0.00 H new ATOM 0 HD12 ILE A 17 96.564 2.807 0.587 1.00 0.00 H new ATOM 0 HD13 ILE A 17 98.209 2.130 0.536 1.00 0.00 H new ATOM 300 N LEU A 18 97.751 6.604 -2.912 1.00 0.00 N ATOM 301 CA LEU A 18 97.958 6.962 -4.316 1.00 0.00 C ATOM 302 C LEU A 18 98.524 8.367 -4.505 1.00 0.00 C ATOM 303 O LEU A 18 99.384 8.582 -5.356 1.00 0.00 O ATOM 304 CB LEU A 18 96.632 6.852 -5.078 1.00 0.00 C ATOM 305 CG LEU A 18 96.465 5.589 -5.921 1.00 0.00 C ATOM 306 CD1 LEU A 18 97.571 5.487 -6.959 1.00 0.00 C ATOM 307 CD2 LEU A 18 96.448 4.359 -5.033 1.00 0.00 C ATOM 0 H LEU A 18 96.808 6.277 -2.705 1.00 0.00 H new ATOM 0 HA LEU A 18 98.695 6.261 -4.709 1.00 0.00 H new ATOM 0 HB2 LEU A 18 95.814 6.900 -4.359 1.00 0.00 H new ATOM 0 HB3 LEU A 18 96.534 7.720 -5.730 1.00 0.00 H new ATOM 0 HG LEU A 18 95.511 5.648 -6.446 1.00 0.00 H new ATOM 0 HD11 LEU A 18 97.434 4.581 -7.549 1.00 0.00 H new ATOM 0 HD12 LEU A 18 97.535 6.356 -7.616 1.00 0.00 H new ATOM 0 HD13 LEU A 18 98.538 5.451 -6.458 1.00 0.00 H new ATOM 0 HD21 LEU A 18 96.328 3.467 -5.649 1.00 0.00 H new ATOM 0 HD22 LEU A 18 97.386 4.296 -4.481 1.00 0.00 H new ATOM 0 HD23 LEU A 18 95.618 4.429 -4.330 1.00 0.00 H new ATOM 319 N HIS A 19 98.016 9.327 -3.751 1.00 0.00 N ATOM 320 CA HIS A 19 98.466 10.708 -3.888 1.00 0.00 C ATOM 321 C HIS A 19 99.779 10.956 -3.151 1.00 0.00 C ATOM 322 O HIS A 19 100.700 11.566 -3.696 1.00 0.00 O ATOM 323 CB HIS A 19 97.386 11.659 -3.367 1.00 0.00 C ATOM 324 CG HIS A 19 96.716 12.452 -4.446 1.00 0.00 C ATOM 325 ND1 HIS A 19 97.362 13.428 -5.175 1.00 0.00 N ATOM 326 CD2 HIS A 19 95.448 12.407 -4.921 1.00 0.00 C ATOM 327 CE1 HIS A 19 96.521 13.950 -6.050 1.00 0.00 C ATOM 328 NE2 HIS A 19 95.354 13.348 -5.917 1.00 0.00 N ATOM 0 H HIS A 19 97.297 9.181 -3.042 1.00 0.00 H new ATOM 0 HA HIS A 19 98.643 10.896 -4.947 1.00 0.00 H new ATOM 0 HB2 HIS A 19 96.633 11.082 -2.831 1.00 0.00 H new ATOM 0 HB3 HIS A 19 97.834 12.345 -2.648 1.00 0.00 H new ATOM 0 HD2 HIS A 19 94.659 11.753 -4.580 1.00 0.00 H new ATOM 0 HE1 HIS A 19 96.750 14.736 -6.755 1.00 0.00 H new ATOM 0 HE2 HIS A 19 94.518 13.549 -6.465 1.00 0.00 H new ATOM 337 N LEU A 20 99.832 10.504 -1.903 1.00 0.00 N ATOM 338 CA LEU A 20 100.994 10.681 -1.027 1.00 0.00 C ATOM 339 C LEU A 20 101.992 11.735 -1.520 1.00 0.00 C ATOM 340 O LEU A 20 103.137 11.439 -1.907 1.00 0.00 O ATOM 341 CB LEU A 20 101.697 9.358 -0.737 1.00 0.00 C ATOM 342 CG LEU A 20 100.923 8.412 0.188 1.00 0.00 C ATOM 343 CD1 LEU A 20 101.817 7.282 0.668 1.00 0.00 C ATOM 344 CD2 LEU A 20 100.345 9.166 1.378 1.00 0.00 C ATOM 0 H LEU A 20 99.063 9.998 -1.462 1.00 0.00 H new ATOM 0 HA LEU A 20 100.585 11.066 -0.093 1.00 0.00 H new ATOM 0 HB2 LEU A 20 101.885 8.847 -1.681 1.00 0.00 H new ATOM 0 HB3 LEU A 20 102.668 9.569 -0.289 1.00 0.00 H new ATOM 0 HG LEU A 20 100.098 7.986 -0.383 1.00 0.00 H new ATOM 0 HD11 LEU A 20 101.249 6.622 1.323 1.00 0.00 H new ATOM 0 HD12 LEU A 20 102.181 6.717 -0.190 1.00 0.00 H new ATOM 0 HD13 LEU A 20 102.664 7.696 1.216 1.00 0.00 H new ATOM 0 HD21 LEU A 20 99.801 8.472 2.019 1.00 0.00 H new ATOM 0 HD22 LEU A 20 101.154 9.625 1.946 1.00 0.00 H new ATOM 0 HD23 LEU A 20 99.666 9.941 1.023 1.00 0.00 H new ATOM 356 N PRO A 21 101.589 13.006 -1.476 1.00 0.00 N ATOM 357 CA PRO A 21 102.465 14.090 -1.879 1.00 0.00 C ATOM 358 C PRO A 21 103.771 14.023 -1.103 1.00 0.00 C ATOM 359 O PRO A 21 103.839 14.488 0.032 1.00 0.00 O ATOM 360 CB PRO A 21 101.678 15.353 -1.517 1.00 0.00 C ATOM 361 CG PRO A 21 100.254 14.916 -1.465 1.00 0.00 C ATOM 362 CD PRO A 21 100.279 13.486 -1.003 1.00 0.00 C ATOM 0 HA PRO A 21 102.732 14.056 -2.935 1.00 0.00 H new ATOM 0 HB2 PRO A 21 102.002 15.759 -0.559 1.00 0.00 H new ATOM 0 HB3 PRO A 21 101.824 16.136 -2.261 1.00 0.00 H new ATOM 0 HG2 PRO A 21 99.679 15.538 -0.779 1.00 0.00 H new ATOM 0 HG3 PRO A 21 99.783 15.002 -2.444 1.00 0.00 H new ATOM 0 HD2 PRO A 21 100.189 13.411 0.081 1.00 0.00 H new ATOM 0 HD3 PRO A 21 99.459 12.909 -1.432 1.00 0.00 H new ATOM 370 N ASN A 22 104.805 13.477 -1.754 1.00 0.00 N ATOM 371 CA ASN A 22 106.167 13.369 -1.179 1.00 0.00 C ATOM 372 C ASN A 22 106.626 11.931 -1.078 1.00 0.00 C ATOM 373 O ASN A 22 107.787 11.624 -1.348 1.00 0.00 O ATOM 374 CB ASN A 22 106.294 14.018 0.204 1.00 0.00 C ATOM 375 CG ASN A 22 106.604 15.501 0.119 1.00 0.00 C ATOM 376 OD1 ASN A 22 107.767 15.899 0.048 1.00 0.00 O ATOM 377 ND2 ASN A 22 105.565 16.329 0.124 1.00 0.00 N ATOM 0 H ASN A 22 104.729 13.095 -2.697 1.00 0.00 H new ATOM 0 HA ASN A 22 106.805 13.913 -1.875 1.00 0.00 H new ATOM 0 HB2 ASN A 22 105.366 13.874 0.757 1.00 0.00 H new ATOM 0 HB3 ASN A 22 107.081 13.516 0.767 1.00 0.00 H new ATOM 0 HD21 ASN A 22 105.715 17.336 0.068 1.00 0.00 H new ATOM 0 HD22 ASN A 22 104.617 15.957 0.184 1.00 0.00 H new ATOM 384 N LEU A 23 105.713 11.043 -0.723 1.00 0.00 N ATOM 385 CA LEU A 23 106.073 9.642 -0.641 1.00 0.00 C ATOM 386 C LEU A 23 106.506 9.213 -2.022 1.00 0.00 C ATOM 387 O LEU A 23 105.852 9.573 -3.002 1.00 0.00 O ATOM 388 CB LEU A 23 104.915 8.769 -0.151 1.00 0.00 C ATOM 389 CG LEU A 23 105.302 7.318 0.174 1.00 0.00 C ATOM 390 CD1 LEU A 23 105.030 6.989 1.635 1.00 0.00 C ATOM 391 CD2 LEU A 23 104.564 6.347 -0.731 1.00 0.00 C ATOM 0 H LEU A 23 104.743 11.260 -0.493 1.00 0.00 H new ATOM 0 HA LEU A 23 106.875 9.516 0.086 1.00 0.00 H new ATOM 0 HB2 LEU A 23 104.485 9.225 0.741 1.00 0.00 H new ATOM 0 HB3 LEU A 23 104.135 8.762 -0.913 1.00 0.00 H new ATOM 0 HG LEU A 23 106.372 7.214 -0.004 1.00 0.00 H new ATOM 0 HD11 LEU A 23 105.314 5.956 1.834 1.00 0.00 H new ATOM 0 HD12 LEU A 23 105.612 7.655 2.272 1.00 0.00 H new ATOM 0 HD13 LEU A 23 103.969 7.121 1.846 1.00 0.00 H new ATOM 0 HD21 LEU A 23 104.854 5.326 -0.483 1.00 0.00 H new ATOM 0 HD22 LEU A 23 103.489 6.464 -0.590 1.00 0.00 H new ATOM 0 HD23 LEU A 23 104.818 6.554 -1.771 1.00 0.00 H new ATOM 403 N ASN A 24 107.574 8.432 -2.132 1.00 0.00 N ATOM 404 CA ASN A 24 107.994 7.976 -3.452 1.00 0.00 C ATOM 405 C ASN A 24 106.776 7.399 -4.158 1.00 0.00 C ATOM 406 O ASN A 24 106.079 6.561 -3.586 1.00 0.00 O ATOM 407 CB ASN A 24 109.094 6.919 -3.338 1.00 0.00 C ATOM 408 CG ASN A 24 110.465 7.530 -3.133 1.00 0.00 C ATOM 409 OD1 ASN A 24 110.942 7.651 -2.004 1.00 0.00 O ATOM 410 ND2 ASN A 24 111.107 7.922 -4.227 1.00 0.00 N ATOM 0 H ASN A 24 108.148 8.110 -1.353 1.00 0.00 H new ATOM 0 HA ASN A 24 108.402 8.812 -4.021 1.00 0.00 H new ATOM 0 HB2 ASN A 24 108.868 6.253 -2.506 1.00 0.00 H new ATOM 0 HB3 ASN A 24 109.103 6.309 -4.241 1.00 0.00 H new ATOM 0 HD21 ASN A 24 112.033 8.343 -4.152 1.00 0.00 H new ATOM 0 HD22 ASN A 24 110.674 7.803 -5.143 1.00 0.00 H new ATOM 417 N GLU A 25 106.490 7.833 -5.379 1.00 0.00 N ATOM 418 CA GLU A 25 105.329 7.321 -6.085 1.00 0.00 C ATOM 419 C GLU A 25 105.519 5.835 -6.384 1.00 0.00 C ATOM 420 O GLU A 25 104.554 5.074 -6.455 1.00 0.00 O ATOM 421 CB GLU A 25 105.096 8.156 -7.349 1.00 0.00 C ATOM 422 CG GLU A 25 104.281 7.457 -8.431 1.00 0.00 C ATOM 423 CD GLU A 25 102.825 7.281 -8.049 1.00 0.00 C ATOM 424 OE1 GLU A 25 102.543 6.476 -7.137 1.00 0.00 O ATOM 425 OE2 GLU A 25 101.966 7.946 -8.664 1.00 0.00 O ATOM 0 H GLU A 25 107.036 8.526 -5.891 1.00 0.00 H new ATOM 0 HA GLU A 25 104.436 7.408 -5.467 1.00 0.00 H new ATOM 0 HB2 GLU A 25 104.588 9.079 -7.070 1.00 0.00 H new ATOM 0 HB3 GLU A 25 106.063 8.437 -7.766 1.00 0.00 H new ATOM 0 HG2 GLU A 25 104.342 8.033 -9.354 1.00 0.00 H new ATOM 0 HG3 GLU A 25 104.719 6.480 -8.635 1.00 0.00 H new ATOM 432 N GLU A 26 106.779 5.423 -6.493 1.00 0.00 N ATOM 433 CA GLU A 26 107.117 4.022 -6.707 1.00 0.00 C ATOM 434 C GLU A 26 106.816 3.253 -5.422 1.00 0.00 C ATOM 435 O GLU A 26 106.438 2.077 -5.442 1.00 0.00 O ATOM 436 CB GLU A 26 108.593 3.871 -7.086 1.00 0.00 C ATOM 437 CG GLU A 26 108.807 3.435 -8.527 1.00 0.00 C ATOM 438 CD GLU A 26 109.294 4.566 -9.411 1.00 0.00 C ATOM 439 OE1 GLU A 26 110.178 5.328 -8.968 1.00 0.00 O ATOM 440 OE2 GLU A 26 108.790 4.690 -10.547 1.00 0.00 O ATOM 0 H GLU A 26 107.586 6.045 -6.436 1.00 0.00 H new ATOM 0 HA GLU A 26 106.523 3.623 -7.529 1.00 0.00 H new ATOM 0 HB2 GLU A 26 109.101 4.822 -6.923 1.00 0.00 H new ATOM 0 HB3 GLU A 26 109.058 3.143 -6.421 1.00 0.00 H new ATOM 0 HG2 GLU A 26 109.531 2.621 -8.553 1.00 0.00 H new ATOM 0 HG3 GLU A 26 107.872 3.043 -8.927 1.00 0.00 H new ATOM 447 N GLN A 27 106.916 3.976 -4.306 1.00 0.00 N ATOM 448 CA GLN A 27 106.594 3.423 -3.004 1.00 0.00 C ATOM 449 C GLN A 27 105.080 3.324 -2.893 1.00 0.00 C ATOM 450 O GLN A 27 104.541 2.351 -2.363 1.00 0.00 O ATOM 451 CB GLN A 27 107.166 4.288 -1.878 1.00 0.00 C ATOM 452 CG GLN A 27 108.608 3.957 -1.531 1.00 0.00 C ATOM 453 CD GLN A 27 108.723 2.792 -0.567 1.00 0.00 C ATOM 454 OE1 GLN A 27 108.209 1.704 -0.826 1.00 0.00 O ATOM 455 NE2 GLN A 27 109.398 3.017 0.554 1.00 0.00 N ATOM 0 H GLN A 27 107.219 4.950 -4.285 1.00 0.00 H new ATOM 0 HA GLN A 27 107.042 2.434 -2.904 1.00 0.00 H new ATOM 0 HB2 GLN A 27 107.102 5.337 -2.168 1.00 0.00 H new ATOM 0 HB3 GLN A 27 106.549 4.166 -0.988 1.00 0.00 H new ATOM 0 HG2 GLN A 27 109.153 3.722 -2.445 1.00 0.00 H new ATOM 0 HG3 GLN A 27 109.083 4.835 -1.093 1.00 0.00 H new ATOM 0 HE21 GLN A 27 109.808 3.935 0.727 1.00 0.00 H new ATOM 0 HE22 GLN A 27 109.507 2.272 1.242 1.00 0.00 H new ATOM 464 N ARG A 28 104.395 4.333 -3.443 1.00 0.00 N ATOM 465 CA ARG A 28 102.939 4.351 -3.451 1.00 0.00 C ATOM 466 C ARG A 28 102.439 3.099 -4.156 1.00 0.00 C ATOM 467 O ARG A 28 101.668 2.325 -3.594 1.00 0.00 O ATOM 468 CB ARG A 28 102.405 5.606 -4.164 1.00 0.00 C ATOM 469 CG ARG A 28 102.575 6.892 -3.365 1.00 0.00 C ATOM 470 CD ARG A 28 101.711 8.029 -3.902 1.00 0.00 C ATOM 471 NE ARG A 28 102.520 9.158 -4.364 1.00 0.00 N ATOM 472 CZ ARG A 28 102.427 9.707 -5.575 1.00 0.00 C ATOM 473 NH1 ARG A 28 101.558 9.243 -6.465 1.00 0.00 N ATOM 474 NH2 ARG A 28 103.208 10.728 -5.897 1.00 0.00 N ATOM 0 H ARG A 28 104.830 5.143 -3.886 1.00 0.00 H new ATOM 0 HA ARG A 28 102.577 4.373 -2.423 1.00 0.00 H new ATOM 0 HB2 ARG A 28 102.917 5.714 -5.120 1.00 0.00 H new ATOM 0 HB3 ARG A 28 101.347 5.464 -4.384 1.00 0.00 H new ATOM 0 HG2 ARG A 28 102.318 6.705 -2.322 1.00 0.00 H new ATOM 0 HG3 ARG A 28 103.622 7.194 -3.386 1.00 0.00 H new ATOM 0 HD2 ARG A 28 101.097 7.661 -4.725 1.00 0.00 H new ATOM 0 HD3 ARG A 28 101.029 8.366 -3.122 1.00 0.00 H new ATOM 0 HE ARG A 28 103.201 9.551 -3.715 1.00 0.00 H new ATOM 0 HH11 ARG A 28 100.952 8.458 -6.225 1.00 0.00 H new ATOM 0 HH12 ARG A 28 101.496 9.671 -7.389 1.00 0.00 H new ATOM 0 HH21 ARG A 28 103.878 11.091 -5.219 1.00 0.00 H new ATOM 0 HH22 ARG A 28 103.139 11.150 -6.823 1.00 0.00 H new ATOM 488 N ASN A 29 102.909 2.901 -5.391 1.00 0.00 N ATOM 489 CA ASN A 29 102.536 1.736 -6.190 1.00 0.00 C ATOM 490 C ASN A 29 102.771 0.443 -5.419 1.00 0.00 C ATOM 491 O ASN A 29 101.897 -0.423 -5.367 1.00 0.00 O ATOM 492 CB ASN A 29 103.333 1.712 -7.495 1.00 0.00 C ATOM 493 CG ASN A 29 102.846 0.638 -8.449 1.00 0.00 C ATOM 494 OD1 ASN A 29 103.565 -0.315 -8.747 1.00 0.00 O ATOM 495 ND2 ASN A 29 101.619 0.789 -8.933 1.00 0.00 N ATOM 0 H ASN A 29 103.553 3.539 -5.859 1.00 0.00 H new ATOM 0 HA ASN A 29 101.473 1.812 -6.418 1.00 0.00 H new ATOM 0 HB2 ASN A 29 103.260 2.685 -7.980 1.00 0.00 H new ATOM 0 HB3 ASN A 29 104.387 1.545 -7.271 1.00 0.00 H new ATOM 0 HD21 ASN A 29 101.237 0.099 -9.580 1.00 0.00 H new ATOM 0 HD22 ASN A 29 101.058 1.595 -8.658 1.00 0.00 H new ATOM 502 N GLY A 30 103.948 0.316 -4.810 1.00 0.00 N ATOM 503 CA GLY A 30 104.248 -0.881 -4.042 1.00 0.00 C ATOM 504 C GLY A 30 103.209 -1.138 -2.967 1.00 0.00 C ATOM 505 O GLY A 30 102.824 -2.283 -2.716 1.00 0.00 O ATOM 0 H GLY A 30 104.692 1.013 -4.834 1.00 0.00 H new ATOM 0 HA2 GLY A 30 104.297 -1.739 -4.712 1.00 0.00 H new ATOM 0 HA3 GLY A 30 105.230 -0.780 -3.581 1.00 0.00 H new ATOM 509 N PHE A 31 102.750 -0.060 -2.338 1.00 0.00 N ATOM 510 CA PHE A 31 101.744 -0.146 -1.286 1.00 0.00 C ATOM 511 C PHE A 31 100.408 -0.629 -1.841 1.00 0.00 C ATOM 512 O PHE A 31 99.637 -1.286 -1.145 1.00 0.00 O ATOM 513 CB PHE A 31 101.566 1.220 -0.616 1.00 0.00 C ATOM 514 CG PHE A 31 102.579 1.494 0.458 1.00 0.00 C ATOM 515 CD1 PHE A 31 102.890 0.520 1.390 1.00 0.00 C ATOM 516 CD2 PHE A 31 103.223 2.720 0.534 1.00 0.00 C ATOM 517 CE1 PHE A 31 103.825 0.759 2.377 1.00 0.00 C ATOM 518 CE2 PHE A 31 104.158 2.966 1.522 1.00 0.00 C ATOM 519 CZ PHE A 31 104.459 1.983 2.444 1.00 0.00 C ATOM 0 H PHE A 31 103.062 0.890 -2.541 1.00 0.00 H new ATOM 0 HA PHE A 31 102.089 -0.869 -0.547 1.00 0.00 H new ATOM 0 HB2 PHE A 31 101.632 2.000 -1.375 1.00 0.00 H new ATOM 0 HB3 PHE A 31 100.566 1.278 -0.185 1.00 0.00 H new ATOM 0 HD1 PHE A 31 102.395 -0.439 1.345 1.00 0.00 H new ATOM 0 HD2 PHE A 31 102.992 3.491 -0.186 1.00 0.00 H new ATOM 0 HE1 PHE A 31 104.060 -0.011 3.096 1.00 0.00 H new ATOM 0 HE2 PHE A 31 104.652 3.925 1.573 1.00 0.00 H new ATOM 0 HZ PHE A 31 105.190 2.172 3.217 1.00 0.00 H new ATOM 529 N ILE A 32 100.141 -0.290 -3.097 1.00 0.00 N ATOM 530 CA ILE A 32 98.891 -0.680 -3.754 1.00 0.00 C ATOM 531 C ILE A 32 98.884 -2.166 -4.065 1.00 0.00 C ATOM 532 O ILE A 32 97.894 -2.856 -3.838 1.00 0.00 O ATOM 533 CB ILE A 32 98.637 0.083 -5.080 1.00 0.00 C ATOM 534 CG1 ILE A 32 99.537 1.316 -5.206 1.00 0.00 C ATOM 535 CG2 ILE A 32 97.167 0.459 -5.198 1.00 0.00 C ATOM 536 CD1 ILE A 32 98.806 2.638 -5.240 1.00 0.00 C ATOM 0 H ILE A 32 100.772 0.255 -3.685 1.00 0.00 H new ATOM 0 HA ILE A 32 98.100 -0.425 -3.048 1.00 0.00 H new ATOM 0 HB ILE A 32 98.892 -0.582 -5.905 1.00 0.00 H new ATOM 0 HG12 ILE A 32 100.235 1.325 -4.369 1.00 0.00 H new ATOM 0 HG13 ILE A 32 100.131 1.223 -6.115 1.00 0.00 H new ATOM 0 HG21 ILE A 32 97.002 0.994 -6.133 1.00 0.00 H new ATOM 0 HG22 ILE A 32 96.558 -0.445 -5.185 1.00 0.00 H new ATOM 0 HG23 ILE A 32 96.886 1.098 -4.360 1.00 0.00 H new ATOM 0 HD11 ILE A 32 99.527 3.450 -5.331 1.00 0.00 H new ATOM 0 HD12 ILE A 32 98.129 2.657 -6.094 1.00 0.00 H new ATOM 0 HD13 ILE A 32 98.234 2.761 -4.320 1.00 0.00 H new ATOM 548 N GLN A 33 100.000 -2.644 -4.589 1.00 0.00 N ATOM 549 CA GLN A 33 100.131 -4.054 -4.937 1.00 0.00 C ATOM 550 C GLN A 33 99.992 -4.932 -3.694 1.00 0.00 C ATOM 551 O GLN A 33 99.217 -5.897 -3.680 1.00 0.00 O ATOM 552 CB GLN A 33 101.479 -4.311 -5.612 1.00 0.00 C ATOM 553 CG GLN A 33 101.530 -3.857 -7.061 1.00 0.00 C ATOM 554 CD GLN A 33 102.870 -3.254 -7.435 1.00 0.00 C ATOM 555 OE1 GLN A 33 103.730 -3.044 -6.580 1.00 0.00 O ATOM 556 NE2 GLN A 33 103.055 -2.973 -8.720 1.00 0.00 N ATOM 0 H GLN A 33 100.828 -2.081 -4.783 1.00 0.00 H new ATOM 0 HA GLN A 33 99.332 -4.310 -5.633 1.00 0.00 H new ATOM 0 HB2 GLN A 33 102.260 -3.798 -5.051 1.00 0.00 H new ATOM 0 HB3 GLN A 33 101.702 -5.377 -5.566 1.00 0.00 H new ATOM 0 HG2 GLN A 33 101.323 -4.707 -7.712 1.00 0.00 H new ATOM 0 HG3 GLN A 33 100.744 -3.123 -7.236 1.00 0.00 H new ATOM 0 HE21 GLN A 33 102.315 -3.163 -9.395 1.00 0.00 H new ATOM 0 HE22 GLN A 33 103.937 -2.567 -9.031 1.00 0.00 H new ATOM 565 N SER A 34 100.739 -4.585 -2.647 1.00 0.00 N ATOM 566 CA SER A 34 100.701 -5.336 -1.396 1.00 0.00 C ATOM 567 C SER A 34 99.356 -5.170 -0.696 1.00 0.00 C ATOM 568 O SER A 34 98.811 -6.126 -0.144 1.00 0.00 O ATOM 569 CB SER A 34 101.829 -4.877 -0.469 1.00 0.00 C ATOM 570 OG SER A 34 101.895 -5.686 0.693 1.00 0.00 O ATOM 0 H SER A 34 101.377 -3.789 -2.641 1.00 0.00 H new ATOM 0 HA SER A 34 100.837 -6.391 -1.633 1.00 0.00 H new ATOM 0 HB2 SER A 34 102.780 -4.919 -1.000 1.00 0.00 H new ATOM 0 HB3 SER A 34 101.669 -3.837 -0.184 1.00 0.00 H new ATOM 0 HG SER A 34 102.624 -5.373 1.268 1.00 0.00 H new ATOM 576 N LEU A 35 98.826 -3.953 -0.723 1.00 0.00 N ATOM 577 CA LEU A 35 97.545 -3.662 -0.091 1.00 0.00 C ATOM 578 C LEU A 35 96.392 -4.267 -0.884 1.00 0.00 C ATOM 579 O LEU A 35 95.483 -4.869 -0.312 1.00 0.00 O ATOM 580 CB LEU A 35 97.339 -2.149 0.028 1.00 0.00 C ATOM 581 CG LEU A 35 95.944 -1.721 0.493 1.00 0.00 C ATOM 582 CD1 LEU A 35 95.526 -2.521 1.715 1.00 0.00 C ATOM 583 CD2 LEU A 35 95.912 -0.226 0.787 1.00 0.00 C ATOM 0 H LEU A 35 99.264 -3.151 -1.176 1.00 0.00 H new ATOM 0 HA LEU A 35 97.559 -4.107 0.904 1.00 0.00 H new ATOM 0 HB2 LEU A 35 98.076 -1.751 0.725 1.00 0.00 H new ATOM 0 HB3 LEU A 35 97.538 -1.693 -0.942 1.00 0.00 H new ATOM 0 HG LEU A 35 95.234 -1.923 -0.309 1.00 0.00 H new ATOM 0 HD11 LEU A 35 94.533 -2.206 2.034 1.00 0.00 H new ATOM 0 HD12 LEU A 35 95.508 -3.582 1.466 1.00 0.00 H new ATOM 0 HD13 LEU A 35 96.238 -2.350 2.523 1.00 0.00 H new ATOM 0 HD21 LEU A 35 94.913 0.059 1.116 1.00 0.00 H new ATOM 0 HD22 LEU A 35 96.632 0.006 1.572 1.00 0.00 H new ATOM 0 HD23 LEU A 35 96.168 0.328 -0.116 1.00 0.00 H new ATOM 595 N LYS A 36 96.416 -4.085 -2.201 1.00 0.00 N ATOM 596 CA LYS A 36 95.348 -4.598 -3.045 1.00 0.00 C ATOM 597 C LYS A 36 95.215 -6.113 -2.923 1.00 0.00 C ATOM 598 O LYS A 36 94.144 -6.606 -2.568 1.00 0.00 O ATOM 599 CB LYS A 36 95.551 -4.178 -4.509 1.00 0.00 C ATOM 600 CG LYS A 36 96.683 -4.899 -5.222 1.00 0.00 C ATOM 601 CD LYS A 36 97.004 -4.244 -6.555 1.00 0.00 C ATOM 602 CE LYS A 36 97.600 -5.239 -7.537 1.00 0.00 C ATOM 603 NZ LYS A 36 98.511 -4.580 -8.513 1.00 0.00 N ATOM 0 H LYS A 36 97.156 -3.591 -2.700 1.00 0.00 H new ATOM 0 HA LYS A 36 94.414 -4.158 -2.694 1.00 0.00 H new ATOM 0 HB2 LYS A 36 94.624 -4.354 -5.056 1.00 0.00 H new ATOM 0 HB3 LYS A 36 95.743 -3.105 -4.543 1.00 0.00 H new ATOM 0 HG2 LYS A 36 97.572 -4.898 -4.591 1.00 0.00 H new ATOM 0 HG3 LYS A 36 96.408 -5.941 -5.384 1.00 0.00 H new ATOM 0 HD2 LYS A 36 96.096 -3.814 -6.978 1.00 0.00 H new ATOM 0 HD3 LYS A 36 97.703 -3.423 -6.399 1.00 0.00 H new ATOM 0 HE2 LYS A 36 98.148 -6.005 -6.989 1.00 0.00 H new ATOM 0 HE3 LYS A 36 96.797 -5.744 -8.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 99.414 -5.096 -8.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 98.072 -4.585 -9.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 98.685 -3.598 -8.218 1.00 0.00 H new ATOM 617 N ASP A 37 96.274 -6.868 -3.227 1.00 0.00 N ATOM 618 CA ASP A 37 96.196 -8.324 -3.149 1.00 0.00 C ATOM 619 C ASP A 37 95.857 -8.805 -1.740 1.00 0.00 C ATOM 620 O ASP A 37 95.425 -9.943 -1.558 1.00 0.00 O ATOM 621 CB ASP A 37 97.518 -8.945 -3.606 1.00 0.00 C ATOM 622 CG ASP A 37 97.464 -9.426 -5.043 1.00 0.00 C ATOM 623 OD1 ASP A 37 97.301 -8.579 -5.947 1.00 0.00 O ATOM 624 OD2 ASP A 37 97.585 -10.649 -5.265 1.00 0.00 O ATOM 0 H ASP A 37 97.178 -6.502 -3.524 1.00 0.00 H new ATOM 0 HA ASP A 37 95.391 -8.644 -3.810 1.00 0.00 H new ATOM 0 HB2 ASP A 37 98.317 -8.211 -3.501 1.00 0.00 H new ATOM 0 HB3 ASP A 37 97.767 -9.782 -2.954 1.00 0.00 H new ATOM 629 N ASP A 38 96.062 -7.949 -0.744 1.00 0.00 N ATOM 630 CA ASP A 38 95.780 -8.323 0.637 1.00 0.00 C ATOM 631 C ASP A 38 95.125 -7.179 1.410 1.00 0.00 C ATOM 632 O ASP A 38 95.786 -6.204 1.766 1.00 0.00 O ATOM 633 CB ASP A 38 97.070 -8.746 1.339 1.00 0.00 C ATOM 634 CG ASP A 38 96.860 -9.919 2.277 1.00 0.00 C ATOM 635 OD1 ASP A 38 96.111 -9.763 3.264 1.00 0.00 O ATOM 636 OD2 ASP A 38 97.443 -10.994 2.023 1.00 0.00 O ATOM 0 H ASP A 38 96.419 -7.001 -0.865 1.00 0.00 H new ATOM 0 HA ASP A 38 95.081 -9.159 0.616 1.00 0.00 H new ATOM 0 HB2 ASP A 38 97.817 -9.012 0.591 1.00 0.00 H new ATOM 0 HB3 ASP A 38 97.468 -7.901 1.901 1.00 0.00 H new ATOM 641 N PRO A 39 93.813 -7.289 1.694 1.00 0.00 N ATOM 642 CA PRO A 39 93.080 -6.266 2.442 1.00 0.00 C ATOM 643 C PRO A 39 93.348 -6.347 3.942 1.00 0.00 C ATOM 644 O PRO A 39 93.143 -5.379 4.675 1.00 0.00 O ATOM 645 CB PRO A 39 91.621 -6.604 2.147 1.00 0.00 C ATOM 646 CG PRO A 39 91.615 -8.079 1.941 1.00 0.00 C ATOM 647 CD PRO A 39 92.945 -8.424 1.320 1.00 0.00 C ATOM 0 HA PRO A 39 93.370 -5.256 2.153 1.00 0.00 H new ATOM 0 HB2 PRO A 39 90.972 -6.316 2.974 1.00 0.00 H new ATOM 0 HB3 PRO A 39 91.263 -6.078 1.262 1.00 0.00 H new ATOM 0 HG2 PRO A 39 91.480 -8.603 2.887 1.00 0.00 H new ATOM 0 HG3 PRO A 39 90.793 -8.378 1.291 1.00 0.00 H new ATOM 0 HD2 PRO A 39 93.333 -9.368 1.704 1.00 0.00 H new ATOM 0 HD3 PRO A 39 92.866 -8.528 0.238 1.00 0.00 H new ATOM 655 N SER A 40 93.840 -7.499 4.389 1.00 0.00 N ATOM 656 CA SER A 40 94.159 -7.696 5.797 1.00 0.00 C ATOM 657 C SER A 40 95.369 -6.857 6.194 1.00 0.00 C ATOM 658 O SER A 40 95.660 -6.687 7.378 1.00 0.00 O ATOM 659 CB SER A 40 94.432 -9.175 6.078 1.00 0.00 C ATOM 660 OG SER A 40 94.330 -9.459 7.463 1.00 0.00 O ATOM 0 H SER A 40 94.026 -8.308 3.797 1.00 0.00 H new ATOM 0 HA SER A 40 93.303 -7.376 6.391 1.00 0.00 H new ATOM 0 HB2 SER A 40 93.723 -9.790 5.524 1.00 0.00 H new ATOM 0 HB3 SER A 40 95.428 -9.438 5.722 1.00 0.00 H new ATOM 0 HG SER A 40 94.568 -8.661 7.979 1.00 0.00 H new ATOM 666 N GLN A 41 96.072 -6.338 5.192 1.00 0.00 N ATOM 667 CA GLN A 41 97.250 -5.521 5.425 1.00 0.00 C ATOM 668 C GLN A 41 96.908 -4.032 5.425 1.00 0.00 C ATOM 669 O GLN A 41 97.743 -3.205 5.780 1.00 0.00 O ATOM 670 CB GLN A 41 98.301 -5.806 4.354 1.00 0.00 C ATOM 671 CG GLN A 41 98.647 -7.280 4.218 1.00 0.00 C ATOM 672 CD GLN A 41 99.816 -7.519 3.281 1.00 0.00 C ATOM 673 OE1 GLN A 41 99.638 -7.664 2.071 1.00 0.00 O ATOM 674 NE2 GLN A 41 101.020 -7.562 3.837 1.00 0.00 N ATOM 0 H GLN A 41 95.842 -6.472 4.207 1.00 0.00 H new ATOM 0 HA GLN A 41 97.646 -5.778 6.408 1.00 0.00 H new ATOM 0 HB2 GLN A 41 97.939 -5.436 3.395 1.00 0.00 H new ATOM 0 HB3 GLN A 41 99.208 -5.249 4.589 1.00 0.00 H new ATOM 0 HG2 GLN A 41 98.885 -7.686 5.201 1.00 0.00 H new ATOM 0 HG3 GLN A 41 97.775 -7.822 3.852 1.00 0.00 H new ATOM 0 HE21 GLN A 41 101.121 -7.437 4.844 1.00 0.00 H new ATOM 0 HE22 GLN A 41 101.844 -7.720 3.257 1.00 0.00 H new ATOM 683 N SER A 42 95.682 -3.693 5.015 1.00 0.00 N ATOM 684 CA SER A 42 95.242 -2.294 4.961 1.00 0.00 C ATOM 685 C SER A 42 95.782 -1.465 6.126 1.00 0.00 C ATOM 686 O SER A 42 96.249 -0.346 5.929 1.00 0.00 O ATOM 687 CB SER A 42 93.715 -2.220 4.939 1.00 0.00 C ATOM 688 OG SER A 42 93.260 -1.368 3.903 1.00 0.00 O ATOM 0 H SER A 42 94.977 -4.367 4.716 1.00 0.00 H new ATOM 0 HA SER A 42 95.647 -1.870 4.042 1.00 0.00 H new ATOM 0 HB2 SER A 42 93.302 -3.219 4.800 1.00 0.00 H new ATOM 0 HB3 SER A 42 93.352 -1.855 5.900 1.00 0.00 H new ATOM 0 HG SER A 42 92.280 -1.339 3.909 1.00 0.00 H new ATOM 694 N ALA A 43 95.712 -2.007 7.336 1.00 0.00 N ATOM 695 CA ALA A 43 96.193 -1.294 8.516 1.00 0.00 C ATOM 696 C ALA A 43 97.716 -1.191 8.528 1.00 0.00 C ATOM 697 O ALA A 43 98.277 -0.146 8.862 1.00 0.00 O ATOM 698 CB ALA A 43 95.698 -1.979 9.781 1.00 0.00 C ATOM 0 H ALA A 43 95.329 -2.933 7.527 1.00 0.00 H new ATOM 0 HA ALA A 43 95.794 -0.280 8.480 1.00 0.00 H new ATOM 0 HB1 ALA A 43 96.063 -1.438 10.654 1.00 0.00 H new ATOM 0 HB2 ALA A 43 94.608 -1.986 9.788 1.00 0.00 H new ATOM 0 HB3 ALA A 43 96.068 -3.004 9.808 1.00 0.00 H new ATOM 704 N ASN A 44 98.379 -2.284 8.167 1.00 0.00 N ATOM 705 CA ASN A 44 99.836 -2.327 8.142 1.00 0.00 C ATOM 706 C ASN A 44 100.407 -1.389 7.084 1.00 0.00 C ATOM 707 O ASN A 44 101.407 -0.715 7.324 1.00 0.00 O ATOM 708 CB ASN A 44 100.317 -3.755 7.883 1.00 0.00 C ATOM 709 CG ASN A 44 100.273 -4.617 9.129 1.00 0.00 C ATOM 710 OD1 ASN A 44 99.554 -5.616 9.182 1.00 0.00 O ATOM 711 ND2 ASN A 44 101.042 -4.234 10.142 1.00 0.00 N ATOM 0 H ASN A 44 97.928 -3.155 7.887 1.00 0.00 H new ATOM 0 HA ASN A 44 100.193 -1.994 9.116 1.00 0.00 H new ATOM 0 HB2 ASN A 44 99.698 -4.209 7.109 1.00 0.00 H new ATOM 0 HB3 ASN A 44 101.337 -3.728 7.500 1.00 0.00 H new ATOM 0 HD21 ASN A 44 101.052 -4.774 11.007 1.00 0.00 H new ATOM 0 HD22 ASN A 44 101.622 -3.400 10.055 1.00 0.00 H new ATOM 718 N LEU A 45 99.774 -1.353 5.915 1.00 0.00 N ATOM 719 CA LEU A 45 100.236 -0.500 4.824 1.00 0.00 C ATOM 720 C LEU A 45 99.931 0.969 5.099 1.00 0.00 C ATOM 721 O LEU A 45 100.793 1.830 4.928 1.00 0.00 O ATOM 722 CB LEU A 45 99.589 -0.920 3.497 1.00 0.00 C ATOM 723 CG LEU A 45 100.257 -2.086 2.749 1.00 0.00 C ATOM 724 CD1 LEU A 45 101.760 -2.124 2.989 1.00 0.00 C ATOM 725 CD2 LEU A 45 99.622 -3.406 3.150 1.00 0.00 C ATOM 0 H LEU A 45 98.942 -1.903 5.699 1.00 0.00 H new ATOM 0 HA LEU A 45 101.317 -0.621 4.751 1.00 0.00 H new ATOM 0 HB2 LEU A 45 98.551 -1.190 3.693 1.00 0.00 H new ATOM 0 HB3 LEU A 45 99.573 -0.054 2.835 1.00 0.00 H new ATOM 0 HG LEU A 45 100.099 -1.926 1.682 1.00 0.00 H new ATOM 0 HD11 LEU A 45 102.194 -2.962 2.444 1.00 0.00 H new ATOM 0 HD12 LEU A 45 102.208 -1.193 2.641 1.00 0.00 H new ATOM 0 HD13 LEU A 45 101.955 -2.244 4.055 1.00 0.00 H new ATOM 0 HD21 LEU A 45 100.106 -4.221 2.612 1.00 0.00 H new ATOM 0 HD22 LEU A 45 99.743 -3.557 4.223 1.00 0.00 H new ATOM 0 HD23 LEU A 45 98.560 -3.389 2.904 1.00 0.00 H new ATOM 737 N LEU A 46 98.702 1.254 5.516 1.00 0.00 N ATOM 738 CA LEU A 46 98.299 2.626 5.801 1.00 0.00 C ATOM 739 C LEU A 46 99.188 3.250 6.872 1.00 0.00 C ATOM 740 O LEU A 46 99.573 4.414 6.766 1.00 0.00 O ATOM 741 CB LEU A 46 96.833 2.677 6.244 1.00 0.00 C ATOM 742 CG LEU A 46 95.982 3.740 5.546 1.00 0.00 C ATOM 743 CD1 LEU A 46 94.539 3.271 5.426 1.00 0.00 C ATOM 744 CD2 LEU A 46 96.055 5.062 6.297 1.00 0.00 C ATOM 0 H LEU A 46 97.971 0.558 5.663 1.00 0.00 H new ATOM 0 HA LEU A 46 98.412 3.202 4.882 1.00 0.00 H new ATOM 0 HB2 LEU A 46 96.382 1.700 6.069 1.00 0.00 H new ATOM 0 HB3 LEU A 46 96.800 2.855 7.319 1.00 0.00 H new ATOM 0 HG LEU A 46 96.378 3.895 4.543 1.00 0.00 H new ATOM 0 HD11 LEU A 46 93.947 4.039 4.927 1.00 0.00 H new ATOM 0 HD12 LEU A 46 94.503 2.350 4.844 1.00 0.00 H new ATOM 0 HD13 LEU A 46 94.132 3.088 6.420 1.00 0.00 H new ATOM 0 HD21 LEU A 46 95.444 5.805 5.785 1.00 0.00 H new ATOM 0 HD22 LEU A 46 95.685 4.924 7.313 1.00 0.00 H new ATOM 0 HD23 LEU A 46 97.089 5.404 6.331 1.00 0.00 H new ATOM 756 N ALA A 47 99.508 2.475 7.904 1.00 0.00 N ATOM 757 CA ALA A 47 100.347 2.970 8.990 1.00 0.00 C ATOM 758 C ALA A 47 101.775 3.239 8.521 1.00 0.00 C ATOM 759 O ALA A 47 102.322 4.317 8.761 1.00 0.00 O ATOM 760 CB ALA A 47 100.349 1.979 10.144 1.00 0.00 C ATOM 0 H ALA A 47 99.201 1.508 8.011 1.00 0.00 H new ATOM 0 HA ALA A 47 99.927 3.917 9.330 1.00 0.00 H new ATOM 0 HB1 ALA A 47 100.978 2.359 10.949 1.00 0.00 H new ATOM 0 HB2 ALA A 47 99.331 1.846 10.511 1.00 0.00 H new ATOM 0 HB3 ALA A 47 100.739 1.021 9.800 1.00 0.00 H new ATOM 766 N GLU A 48 102.378 2.256 7.856 1.00 0.00 N ATOM 767 CA GLU A 48 103.746 2.398 7.366 1.00 0.00 C ATOM 768 C GLU A 48 103.842 3.492 6.309 1.00 0.00 C ATOM 769 O GLU A 48 104.773 4.297 6.320 1.00 0.00 O ATOM 770 CB GLU A 48 104.255 1.070 6.798 1.00 0.00 C ATOM 771 CG GLU A 48 103.400 0.511 5.673 1.00 0.00 C ATOM 772 CD GLU A 48 103.726 -0.939 5.369 1.00 0.00 C ATOM 773 OE1 GLU A 48 104.811 -1.198 4.806 1.00 0.00 O ATOM 774 OE2 GLU A 48 102.899 -1.816 5.695 1.00 0.00 O ATOM 0 H GLU A 48 101.943 1.358 7.645 1.00 0.00 H new ATOM 0 HA GLU A 48 104.373 2.684 8.210 1.00 0.00 H new ATOM 0 HB2 GLU A 48 105.272 1.209 6.433 1.00 0.00 H new ATOM 0 HB3 GLU A 48 104.303 0.337 7.603 1.00 0.00 H new ATOM 0 HG2 GLU A 48 102.347 0.596 5.943 1.00 0.00 H new ATOM 0 HG3 GLU A 48 103.548 1.111 4.775 1.00 0.00 H new ATOM 781 N ALA A 49 102.875 3.520 5.400 1.00 0.00 N ATOM 782 CA ALA A 49 102.854 4.520 4.339 1.00 0.00 C ATOM 783 C ALA A 49 102.739 5.926 4.916 1.00 0.00 C ATOM 784 O ALA A 49 103.454 6.839 4.501 1.00 0.00 O ATOM 785 CB ALA A 49 101.708 4.245 3.377 1.00 0.00 C ATOM 0 H ALA A 49 102.096 2.862 5.376 1.00 0.00 H new ATOM 0 HA ALA A 49 103.794 4.455 3.792 1.00 0.00 H new ATOM 0 HB1 ALA A 49 101.704 4.999 2.590 1.00 0.00 H new ATOM 0 HB2 ALA A 49 101.835 3.258 2.933 1.00 0.00 H new ATOM 0 HB3 ALA A 49 100.762 4.281 3.918 1.00 0.00 H new ATOM 791 N LYS A 50 101.832 6.095 5.872 1.00 0.00 N ATOM 792 CA LYS A 50 101.618 7.391 6.506 1.00 0.00 C ATOM 793 C LYS A 50 102.899 7.902 7.161 1.00 0.00 C ATOM 794 O LYS A 50 103.305 9.042 6.938 1.00 0.00 O ATOM 795 CB LYS A 50 100.499 7.298 7.547 1.00 0.00 C ATOM 796 CG LYS A 50 99.206 7.969 7.110 1.00 0.00 C ATOM 797 CD LYS A 50 97.992 7.115 7.441 1.00 0.00 C ATOM 798 CE LYS A 50 97.703 7.113 8.933 1.00 0.00 C ATOM 799 NZ LYS A 50 96.994 5.875 9.360 1.00 0.00 N ATOM 0 H LYS A 50 101.232 5.349 6.225 1.00 0.00 H new ATOM 0 HA LYS A 50 101.325 8.098 5.730 1.00 0.00 H new ATOM 0 HB2 LYS A 50 100.300 6.248 7.762 1.00 0.00 H new ATOM 0 HB3 LYS A 50 100.840 7.754 8.477 1.00 0.00 H new ATOM 0 HG2 LYS A 50 99.115 8.938 7.601 1.00 0.00 H new ATOM 0 HG3 LYS A 50 99.238 8.157 6.037 1.00 0.00 H new ATOM 0 HD2 LYS A 50 97.123 7.491 6.901 1.00 0.00 H new ATOM 0 HD3 LYS A 50 98.161 6.093 7.101 1.00 0.00 H new ATOM 0 HE2 LYS A 50 98.639 7.204 9.484 1.00 0.00 H new ATOM 0 HE3 LYS A 50 97.098 7.984 9.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 97.153 5.716 10.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 95.975 5.980 9.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 97.358 5.063 8.822 1.00 0.00 H new ATOM 813 N LYS A 51 103.530 7.058 7.973 1.00 0.00 N ATOM 814 CA LYS A 51 104.759 7.444 8.658 1.00 0.00 C ATOM 815 C LYS A 51 105.882 7.722 7.660 1.00 0.00 C ATOM 816 O LYS A 51 106.663 8.659 7.835 1.00 0.00 O ATOM 817 CB LYS A 51 105.190 6.361 9.653 1.00 0.00 C ATOM 818 CG LYS A 51 105.466 5.009 9.017 1.00 0.00 C ATOM 819 CD LYS A 51 106.407 4.174 9.872 1.00 0.00 C ATOM 820 CE LYS A 51 105.745 3.738 11.169 1.00 0.00 C ATOM 821 NZ LYS A 51 104.814 2.594 10.961 1.00 0.00 N ATOM 0 H LYS A 51 103.213 6.109 8.172 1.00 0.00 H new ATOM 0 HA LYS A 51 104.557 8.362 9.209 1.00 0.00 H new ATOM 0 HB2 LYS A 51 106.088 6.696 10.172 1.00 0.00 H new ATOM 0 HB3 LYS A 51 104.411 6.244 10.406 1.00 0.00 H new ATOM 0 HG2 LYS A 51 104.527 4.473 8.877 1.00 0.00 H new ATOM 0 HG3 LYS A 51 105.902 5.153 8.028 1.00 0.00 H new ATOM 0 HD2 LYS A 51 106.725 3.295 9.312 1.00 0.00 H new ATOM 0 HD3 LYS A 51 107.304 4.751 10.097 1.00 0.00 H new ATOM 0 HE2 LYS A 51 106.512 3.455 11.891 1.00 0.00 H new ATOM 0 HE3 LYS A 51 105.198 4.578 11.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 104.435 2.283 11.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 104.030 2.892 10.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 105.326 1.807 10.514 1.00 0.00 H new ATOM 835 N LEU A 52 105.959 6.911 6.609 1.00 0.00 N ATOM 836 CA LEU A 52 106.989 7.090 5.595 1.00 0.00 C ATOM 837 C LEU A 52 106.803 8.422 4.881 1.00 0.00 C ATOM 838 O LEU A 52 107.713 9.252 4.841 1.00 0.00 O ATOM 839 CB LEU A 52 106.953 5.939 4.585 1.00 0.00 C ATOM 840 CG LEU A 52 108.309 5.300 4.285 1.00 0.00 C ATOM 841 CD1 LEU A 52 108.130 4.005 3.509 1.00 0.00 C ATOM 842 CD2 LEU A 52 109.194 6.268 3.514 1.00 0.00 C ATOM 0 H LEU A 52 105.325 6.130 6.439 1.00 0.00 H new ATOM 0 HA LEU A 52 107.961 7.090 6.088 1.00 0.00 H new ATOM 0 HB2 LEU A 52 106.280 5.168 4.960 1.00 0.00 H new ATOM 0 HB3 LEU A 52 106.528 6.308 3.652 1.00 0.00 H new ATOM 0 HG LEU A 52 108.797 5.067 5.231 1.00 0.00 H new ATOM 0 HD11 LEU A 52 109.106 3.565 3.305 1.00 0.00 H new ATOM 0 HD12 LEU A 52 107.534 3.308 4.097 1.00 0.00 H new ATOM 0 HD13 LEU A 52 107.622 4.212 2.567 1.00 0.00 H new ATOM 0 HD21 LEU A 52 110.155 5.797 3.309 1.00 0.00 H new ATOM 0 HD22 LEU A 52 108.711 6.532 2.573 1.00 0.00 H new ATOM 0 HD23 LEU A 52 109.351 7.169 4.107 1.00 0.00 H new ATOM 854 N ASN A 53 105.616 8.621 4.315 1.00 0.00 N ATOM 855 CA ASN A 53 105.308 9.850 3.596 1.00 0.00 C ATOM 856 C ASN A 53 105.650 11.077 4.438 1.00 0.00 C ATOM 857 O ASN A 53 106.257 12.022 3.945 1.00 0.00 O ATOM 858 CB ASN A 53 103.828 9.878 3.196 1.00 0.00 C ATOM 859 CG ASN A 53 103.433 11.174 2.514 1.00 0.00 C ATOM 860 OD1 ASN A 53 104.224 11.769 1.781 1.00 0.00 O ATOM 861 ND2 ASN A 53 102.206 11.621 2.753 1.00 0.00 N ATOM 0 H ASN A 53 104.852 7.946 4.341 1.00 0.00 H new ATOM 0 HA ASN A 53 105.918 9.875 2.693 1.00 0.00 H new ATOM 0 HB2 ASN A 53 103.620 9.042 2.528 1.00 0.00 H new ATOM 0 HB3 ASN A 53 103.212 9.737 4.084 1.00 0.00 H new ATOM 0 HD21 ASN A 53 101.887 12.489 2.323 1.00 0.00 H new ATOM 0 HD22 ASN A 53 101.583 11.097 3.367 1.00 0.00 H new ATOM 868 N ASP A 54 105.269 11.058 5.711 1.00 0.00 N ATOM 869 CA ASP A 54 105.555 12.181 6.596 1.00 0.00 C ATOM 870 C ASP A 54 107.063 12.416 6.696 1.00 0.00 C ATOM 871 O ASP A 54 107.530 13.553 6.624 1.00 0.00 O ATOM 872 CB ASP A 54 104.936 11.944 7.985 1.00 0.00 C ATOM 873 CG ASP A 54 105.915 11.377 9.001 1.00 0.00 C ATOM 874 OD1 ASP A 54 106.880 12.086 9.358 1.00 0.00 O ATOM 875 OD2 ASP A 54 105.711 10.228 9.443 1.00 0.00 O ATOM 0 H ASP A 54 104.767 10.286 6.149 1.00 0.00 H new ATOM 0 HA ASP A 54 105.103 13.079 6.175 1.00 0.00 H new ATOM 0 HB2 ASP A 54 104.540 12.887 8.362 1.00 0.00 H new ATOM 0 HB3 ASP A 54 104.093 11.261 7.886 1.00 0.00 H new ATOM 880 N ALA A 55 107.816 11.332 6.864 1.00 0.00 N ATOM 881 CA ALA A 55 109.270 11.417 6.977 1.00 0.00 C ATOM 882 C ALA A 55 109.901 12.042 5.733 1.00 0.00 C ATOM 883 O ALA A 55 110.898 12.758 5.829 1.00 0.00 O ATOM 884 CB ALA A 55 109.856 10.036 7.231 1.00 0.00 C ATOM 0 H ALA A 55 107.444 10.384 6.925 1.00 0.00 H new ATOM 0 HA ALA A 55 109.500 12.066 7.822 1.00 0.00 H new ATOM 0 HB1 ALA A 55 110.940 10.110 7.314 1.00 0.00 H new ATOM 0 HB2 ALA A 55 109.448 9.633 8.158 1.00 0.00 H new ATOM 0 HB3 ALA A 55 109.600 9.374 6.404 1.00 0.00 H new