USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=5 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 173:sc= -0.362 USER MOD Set 1.2: A 41 GLN : amide:sc= -4.18! C(o=-4.5!,f=-7!) USER MOD Set 2.1: A 29 ASN : amide:sc= -0.0294 X(o=-2.2,f=-2) USER MOD Set 2.2: A 33 GLN : amide:sc= -2.19! C(o=-2.2!,f=-2!) USER MOD Single : A 11 GLN : amide:sc= -0.0188 K(o=-0.019,f=-0.55) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.227 X(o=-0.23,f=-0.48) USER MOD Single : A 22 ASN :FLIP amide:sc= 0.737 F(o=-0.28,f=0.74) USER MOD Single : A 24 ASN : amide:sc=-0.000693 X(o=-0.00069,f=-0.2) USER MOD Single : A 27 GLN : amide:sc= -0.523 X(o=-0.52,f=-0.74) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= -0.23 K(o=-0.23,f=-1.9!) USER MOD Single : A 50 LYS NZ :NH3+ -132:sc= 0.0973 (180deg=-0.133) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= -0.597 K(o=-0.6,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 181 N GLN A 11 88.880 1.667 1.211 1.00 0.00 N ATOM 182 CA GLN A 11 89.297 2.331 -0.023 1.00 0.00 C ATOM 183 C GLN A 11 90.078 3.603 0.263 1.00 0.00 C ATOM 184 O GLN A 11 90.932 4.006 -0.531 1.00 0.00 O ATOM 185 CB GLN A 11 88.083 2.644 -0.903 1.00 0.00 C ATOM 186 CG GLN A 11 88.385 3.571 -2.072 1.00 0.00 C ATOM 187 CD GLN A 11 87.488 3.311 -3.266 1.00 0.00 C ATOM 188 OE1 GLN A 11 86.383 2.788 -3.126 1.00 0.00 O ATOM 189 NE2 GLN A 11 87.962 3.675 -4.453 1.00 0.00 N ATOM 0 HA GLN A 11 89.955 1.646 -0.557 1.00 0.00 H new ATOM 0 HB2 GLN A 11 87.678 1.709 -1.290 1.00 0.00 H new ATOM 0 HB3 GLN A 11 87.307 3.097 -0.285 1.00 0.00 H new ATOM 0 HG2 GLN A 11 88.266 4.606 -1.751 1.00 0.00 H new ATOM 0 HG3 GLN A 11 89.426 3.447 -2.370 1.00 0.00 H new ATOM 0 HE21 GLN A 11 88.884 4.106 -4.524 1.00 0.00 H new ATOM 0 HE22 GLN A 11 87.404 3.524 -5.293 1.00 0.00 H new ATOM 198 N ASN A 12 89.796 4.232 1.399 1.00 0.00 N ATOM 199 CA ASN A 12 90.482 5.462 1.765 1.00 0.00 C ATOM 200 C ASN A 12 91.987 5.257 1.675 1.00 0.00 C ATOM 201 O ASN A 12 92.720 6.150 1.249 1.00 0.00 O ATOM 202 CB ASN A 12 90.060 5.904 3.178 1.00 0.00 C ATOM 203 CG ASN A 12 91.224 6.331 4.058 1.00 0.00 C ATOM 204 OD1 ASN A 12 91.777 5.526 4.807 1.00 0.00 O ATOM 205 ND2 ASN A 12 91.598 7.602 3.974 1.00 0.00 N ATOM 0 H ASN A 12 89.103 3.913 2.076 1.00 0.00 H new ATOM 0 HA ASN A 12 90.203 6.255 1.070 1.00 0.00 H new ATOM 0 HB2 ASN A 12 89.356 6.732 3.095 1.00 0.00 H new ATOM 0 HB3 ASN A 12 89.531 5.083 3.663 1.00 0.00 H new ATOM 0 HD21 ASN A 12 92.371 7.945 4.544 1.00 0.00 H new ATOM 0 HD22 ASN A 12 91.112 8.236 3.340 1.00 0.00 H new ATOM 212 N ALA A 13 92.443 4.073 2.062 1.00 0.00 N ATOM 213 CA ALA A 13 93.860 3.764 2.006 1.00 0.00 C ATOM 214 C ALA A 13 94.391 3.895 0.583 1.00 0.00 C ATOM 215 O ALA A 13 95.469 4.445 0.367 1.00 0.00 O ATOM 216 CB ALA A 13 94.121 2.369 2.542 1.00 0.00 C ATOM 0 H ALA A 13 91.855 3.318 2.415 1.00 0.00 H new ATOM 0 HA ALA A 13 94.388 4.483 2.633 1.00 0.00 H new ATOM 0 HB1 ALA A 13 95.188 2.154 2.493 1.00 0.00 H new ATOM 0 HB2 ALA A 13 93.786 2.309 3.578 1.00 0.00 H new ATOM 0 HB3 ALA A 13 93.576 1.641 1.942 1.00 0.00 H new ATOM 222 N PHE A 14 93.654 3.367 -0.394 1.00 0.00 N ATOM 223 CA PHE A 14 94.092 3.420 -1.784 1.00 0.00 C ATOM 224 C PHE A 14 94.265 4.850 -2.261 1.00 0.00 C ATOM 225 O PHE A 14 95.335 5.243 -2.720 1.00 0.00 O ATOM 226 CB PHE A 14 93.039 2.725 -2.652 1.00 0.00 C ATOM 227 CG PHE A 14 93.245 2.868 -4.136 1.00 0.00 C ATOM 228 CD1 PHE A 14 94.375 2.361 -4.753 1.00 0.00 C ATOM 229 CD2 PHE A 14 92.292 3.508 -4.913 1.00 0.00 C ATOM 230 CE1 PHE A 14 94.552 2.491 -6.119 1.00 0.00 C ATOM 231 CE2 PHE A 14 92.464 3.642 -6.277 1.00 0.00 C ATOM 232 CZ PHE A 14 93.596 3.133 -6.880 1.00 0.00 C ATOM 0 H PHE A 14 92.758 2.902 -0.248 1.00 0.00 H new ATOM 0 HA PHE A 14 95.057 2.920 -1.864 1.00 0.00 H new ATOM 0 HB2 PHE A 14 93.026 1.664 -2.402 1.00 0.00 H new ATOM 0 HB3 PHE A 14 92.058 3.124 -2.396 1.00 0.00 H new ATOM 0 HD1 PHE A 14 95.127 1.859 -4.162 1.00 0.00 H new ATOM 0 HD2 PHE A 14 91.404 3.907 -4.446 1.00 0.00 H new ATOM 0 HE1 PHE A 14 95.438 2.090 -6.590 1.00 0.00 H new ATOM 0 HE2 PHE A 14 91.714 4.144 -6.870 1.00 0.00 H new ATOM 0 HZ PHE A 14 93.734 3.237 -7.946 1.00 0.00 H new ATOM 242 N TRP A 15 93.194 5.612 -2.160 1.00 0.00 N ATOM 243 CA TRP A 15 93.195 7.003 -2.598 1.00 0.00 C ATOM 244 C TRP A 15 94.219 7.847 -1.844 1.00 0.00 C ATOM 245 O TRP A 15 94.878 8.700 -2.439 1.00 0.00 O ATOM 246 CB TRP A 15 91.806 7.611 -2.439 1.00 0.00 C ATOM 247 CG TRP A 15 91.070 7.749 -3.735 1.00 0.00 C ATOM 248 CD1 TRP A 15 90.984 6.822 -4.734 1.00 0.00 C ATOM 249 CD2 TRP A 15 90.318 8.885 -4.173 1.00 0.00 C ATOM 250 NE1 TRP A 15 90.217 7.311 -5.765 1.00 0.00 N ATOM 251 CE2 TRP A 15 89.797 8.576 -5.445 1.00 0.00 C ATOM 252 CE3 TRP A 15 90.032 10.134 -3.613 1.00 0.00 C ATOM 253 CZ2 TRP A 15 89.006 9.470 -6.163 1.00 0.00 C ATOM 254 CZ3 TRP A 15 89.248 11.020 -4.327 1.00 0.00 C ATOM 255 CH2 TRP A 15 88.742 10.684 -5.590 1.00 0.00 C ATOM 0 H TRP A 15 92.304 5.293 -1.777 1.00 0.00 H new ATOM 0 HA TRP A 15 93.477 7.005 -3.651 1.00 0.00 H new ATOM 0 HB2 TRP A 15 91.221 6.990 -1.761 1.00 0.00 H new ATOM 0 HB3 TRP A 15 91.897 8.593 -1.974 1.00 0.00 H new ATOM 0 HD1 TRP A 15 91.450 5.848 -4.717 1.00 0.00 H new ATOM 0 HE1 TRP A 15 89.996 6.813 -6.628 1.00 0.00 H new ATOM 0 HE3 TRP A 15 90.417 10.401 -2.640 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 88.615 9.214 -7.137 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 89.021 11.988 -3.905 1.00 0.00 H new ATOM 0 HH2 TRP A 15 88.131 11.398 -6.122 1.00 0.00 H new ATOM 266 N GLU A 16 94.361 7.614 -0.541 1.00 0.00 N ATOM 267 CA GLU A 16 95.333 8.392 0.216 1.00 0.00 C ATOM 268 C GLU A 16 96.738 7.955 -0.194 1.00 0.00 C ATOM 269 O GLU A 16 97.564 8.779 -0.589 1.00 0.00 O ATOM 270 CB GLU A 16 95.111 8.250 1.732 1.00 0.00 C ATOM 271 CG GLU A 16 95.208 6.831 2.259 1.00 0.00 C ATOM 272 CD GLU A 16 96.598 6.492 2.758 1.00 0.00 C ATOM 273 OE1 GLU A 16 97.546 7.235 2.426 1.00 0.00 O ATOM 274 OE2 GLU A 16 96.739 5.483 3.481 1.00 0.00 O ATOM 0 H GLU A 16 93.838 6.921 -0.006 1.00 0.00 H new ATOM 0 HA GLU A 16 95.207 9.450 -0.013 1.00 0.00 H new ATOM 0 HB2 GLU A 16 95.844 8.867 2.252 1.00 0.00 H new ATOM 0 HB3 GLU A 16 94.127 8.648 1.980 1.00 0.00 H new ATOM 0 HG2 GLU A 16 94.492 6.698 3.070 1.00 0.00 H new ATOM 0 HG3 GLU A 16 94.929 6.134 1.469 1.00 0.00 H new ATOM 281 N ILE A 17 96.997 6.653 -0.108 1.00 0.00 N ATOM 282 CA ILE A 17 98.295 6.098 -0.480 1.00 0.00 C ATOM 283 C ILE A 17 98.692 6.540 -1.887 1.00 0.00 C ATOM 284 O ILE A 17 99.846 6.875 -2.140 1.00 0.00 O ATOM 285 CB ILE A 17 98.284 4.553 -0.425 1.00 0.00 C ATOM 286 CG1 ILE A 17 98.111 4.072 1.015 1.00 0.00 C ATOM 287 CG2 ILE A 17 99.563 3.980 -1.021 1.00 0.00 C ATOM 288 CD1 ILE A 17 97.779 2.600 1.125 1.00 0.00 C ATOM 0 H ILE A 17 96.322 5.960 0.217 1.00 0.00 H new ATOM 0 HA ILE A 17 99.021 6.474 0.240 1.00 0.00 H new ATOM 0 HB ILE A 17 97.441 4.199 -1.018 1.00 0.00 H new ATOM 0 HG12 ILE A 17 99.028 4.272 1.569 1.00 0.00 H new ATOM 0 HG13 ILE A 17 97.319 4.651 1.490 1.00 0.00 H new ATOM 0 HG21 ILE A 17 99.532 2.892 -0.971 1.00 0.00 H new ATOM 0 HG22 ILE A 17 99.652 4.293 -2.061 1.00 0.00 H new ATOM 0 HG23 ILE A 17 100.422 4.345 -0.458 1.00 0.00 H new ATOM 0 HD11 ILE A 17 97.671 2.329 2.175 1.00 0.00 H new ATOM 0 HD12 ILE A 17 96.846 2.397 0.600 1.00 0.00 H new ATOM 0 HD13 ILE A 17 98.581 2.012 0.679 1.00 0.00 H new ATOM 300 N LEU A 18 97.727 6.514 -2.797 1.00 0.00 N ATOM 301 CA LEU A 18 97.958 6.883 -4.192 1.00 0.00 C ATOM 302 C LEU A 18 98.441 8.320 -4.354 1.00 0.00 C ATOM 303 O LEU A 18 99.471 8.569 -4.980 1.00 0.00 O ATOM 304 CB LEU A 18 96.671 6.694 -5.001 1.00 0.00 C ATOM 305 CG LEU A 18 96.675 5.494 -5.943 1.00 0.00 C ATOM 306 CD1 LEU A 18 97.807 5.607 -6.954 1.00 0.00 C ATOM 307 CD2 LEU A 18 96.793 4.209 -5.147 1.00 0.00 C ATOM 0 H LEU A 18 96.766 6.238 -2.593 1.00 0.00 H new ATOM 0 HA LEU A 18 98.746 6.228 -4.562 1.00 0.00 H new ATOM 0 HB2 LEU A 18 95.836 6.591 -4.308 1.00 0.00 H new ATOM 0 HB3 LEU A 18 96.491 7.596 -5.586 1.00 0.00 H new ATOM 0 HG LEU A 18 95.734 5.479 -6.493 1.00 0.00 H new ATOM 0 HD11 LEU A 18 97.792 4.741 -7.616 1.00 0.00 H new ATOM 0 HD12 LEU A 18 97.680 6.516 -7.542 1.00 0.00 H new ATOM 0 HD13 LEU A 18 98.761 5.645 -6.429 1.00 0.00 H new ATOM 0 HD21 LEU A 18 96.795 3.358 -5.828 1.00 0.00 H new ATOM 0 HD22 LEU A 18 97.721 4.219 -4.576 1.00 0.00 H new ATOM 0 HD23 LEU A 18 95.948 4.125 -4.464 1.00 0.00 H new ATOM 319 N HIS A 19 97.681 9.263 -3.821 1.00 0.00 N ATOM 320 CA HIS A 19 98.018 10.675 -3.942 1.00 0.00 C ATOM 321 C HIS A 19 99.371 11.010 -3.314 1.00 0.00 C ATOM 322 O HIS A 19 100.210 11.648 -3.945 1.00 0.00 O ATOM 323 CB HIS A 19 96.926 11.526 -3.287 1.00 0.00 C ATOM 324 CG HIS A 19 96.289 12.505 -4.222 1.00 0.00 C ATOM 325 ND1 HIS A 19 96.937 13.017 -5.324 1.00 0.00 N ATOM 326 CD2 HIS A 19 95.057 13.073 -4.214 1.00 0.00 C ATOM 327 CE1 HIS A 19 96.136 13.857 -5.953 1.00 0.00 C ATOM 328 NE2 HIS A 19 94.989 13.909 -5.301 1.00 0.00 N ATOM 0 H HIS A 19 96.825 9.077 -3.299 1.00 0.00 H new ATOM 0 HA HIS A 19 98.087 10.900 -5.006 1.00 0.00 H new ATOM 0 HB2 HIS A 19 96.157 10.868 -2.884 1.00 0.00 H new ATOM 0 HB3 HIS A 19 97.355 12.068 -2.444 1.00 0.00 H new ATOM 0 HD2 HIS A 19 94.276 12.900 -3.488 1.00 0.00 H new ATOM 0 HE1 HIS A 19 96.378 14.409 -6.849 1.00 0.00 H new ATOM 0 HE2 HIS A 19 94.184 14.478 -5.562 1.00 0.00 H new ATOM 337 N LEU A 20 99.549 10.591 -2.058 1.00 0.00 N ATOM 338 CA LEU A 20 100.772 10.857 -1.283 1.00 0.00 C ATOM 339 C LEU A 20 101.703 11.872 -1.963 1.00 0.00 C ATOM 340 O LEU A 20 102.866 11.581 -2.300 1.00 0.00 O ATOM 341 CB LEU A 20 101.512 9.564 -0.959 1.00 0.00 C ATOM 342 CG LEU A 20 100.988 8.820 0.272 1.00 0.00 C ATOM 343 CD1 LEU A 20 101.836 7.590 0.562 1.00 0.00 C ATOM 344 CD2 LEU A 20 100.959 9.748 1.478 1.00 0.00 C ATOM 0 H LEU A 20 98.849 10.056 -1.545 1.00 0.00 H new ATOM 0 HA LEU A 20 100.449 11.312 -0.347 1.00 0.00 H new ATOM 0 HB2 LEU A 20 101.451 8.900 -1.821 1.00 0.00 H new ATOM 0 HB3 LEU A 20 102.567 9.793 -0.807 1.00 0.00 H new ATOM 0 HG LEU A 20 99.971 8.488 0.065 1.00 0.00 H new ATOM 0 HD11 LEU A 20 101.445 7.077 1.441 1.00 0.00 H new ATOM 0 HD12 LEU A 20 101.805 6.917 -0.295 1.00 0.00 H new ATOM 0 HD13 LEU A 20 102.866 7.894 0.748 1.00 0.00 H new ATOM 0 HD21 LEU A 20 100.584 9.205 2.346 1.00 0.00 H new ATOM 0 HD22 LEU A 20 101.967 10.109 1.683 1.00 0.00 H new ATOM 0 HD23 LEU A 20 100.305 10.595 1.270 1.00 0.00 H new ATOM 356 N PRO A 21 101.208 13.107 -2.152 1.00 0.00 N ATOM 357 CA PRO A 21 101.993 14.166 -2.767 1.00 0.00 C ATOM 358 C PRO A 21 103.212 14.488 -1.930 1.00 0.00 C ATOM 359 O PRO A 21 103.138 15.307 -1.018 1.00 0.00 O ATOM 360 CB PRO A 21 101.038 15.367 -2.810 1.00 0.00 C ATOM 361 CG PRO A 21 99.678 14.792 -2.617 1.00 0.00 C ATOM 362 CD PRO A 21 99.867 13.574 -1.762 1.00 0.00 C ATOM 0 HA PRO A 21 102.364 13.888 -3.754 1.00 0.00 H new ATOM 0 HB2 PRO A 21 101.276 16.087 -2.027 1.00 0.00 H new ATOM 0 HB3 PRO A 21 101.111 15.894 -3.761 1.00 0.00 H new ATOM 0 HG2 PRO A 21 99.015 15.510 -2.134 1.00 0.00 H new ATOM 0 HG3 PRO A 21 99.224 14.532 -3.573 1.00 0.00 H new ATOM 0 HD2 PRO A 21 99.815 13.813 -0.700 1.00 0.00 H new ATOM 0 HD3 PRO A 21 99.104 12.821 -1.957 1.00 0.00 H new ATOM 370 N ASN A 22 104.331 13.839 -2.261 1.00 0.00 N ATOM 371 CA ASN A 22 105.620 14.037 -1.567 1.00 0.00 C ATOM 372 C ASN A 22 106.145 12.728 -1.009 1.00 0.00 C ATOM 373 O ASN A 22 106.976 12.719 -0.101 1.00 0.00 O ATOM 374 CB ASN A 22 105.554 15.065 -0.428 1.00 0.00 C ATOM 375 CG ASN A 22 106.876 15.784 -0.233 1.00 0.00 C ATOM 376 OD1 ASN A 22 106.812 17.098 -0.044 1.00 0.00 O flip ATOM 377 ND2 ASN A 22 107.940 15.168 -0.252 1.00 0.00 N flip ATOM 0 H ASN A 22 104.376 13.158 -3.019 1.00 0.00 H new ATOM 0 HA ASN A 22 106.297 14.426 -2.327 1.00 0.00 H new ATOM 0 HB2 ASN A 22 104.773 15.794 -0.643 1.00 0.00 H new ATOM 0 HB3 ASN A 22 105.275 14.562 0.498 1.00 0.00 H new ATOM 0 HD21 ASN A 22 107.942 14.159 -0.400 1.00 0.00 H new ATOM 0 HD22 ASN A 22 108.820 15.666 -0.119 1.00 0.00 H new ATOM 384 N LEU A 23 105.692 11.627 -1.581 1.00 0.00 N ATOM 385 CA LEU A 23 106.156 10.321 -1.160 1.00 0.00 C ATOM 386 C LEU A 23 106.724 9.584 -2.351 1.00 0.00 C ATOM 387 O LEU A 23 106.337 9.843 -3.492 1.00 0.00 O ATOM 388 CB LEU A 23 105.033 9.496 -0.539 1.00 0.00 C ATOM 389 CG LEU A 23 105.477 8.145 0.026 1.00 0.00 C ATOM 390 CD1 LEU A 23 104.756 7.842 1.326 1.00 0.00 C ATOM 391 CD2 LEU A 23 105.241 7.039 -0.989 1.00 0.00 C ATOM 0 H LEU A 23 105.006 11.613 -2.335 1.00 0.00 H new ATOM 0 HA LEU A 23 106.925 10.464 -0.401 1.00 0.00 H new ATOM 0 HB2 LEU A 23 104.572 10.076 0.260 1.00 0.00 H new ATOM 0 HB3 LEU A 23 104.265 9.326 -1.293 1.00 0.00 H new ATOM 0 HG LEU A 23 106.545 8.197 0.235 1.00 0.00 H new ATOM 0 HD11 LEU A 23 105.087 6.877 1.709 1.00 0.00 H new ATOM 0 HD12 LEU A 23 104.981 8.619 2.056 1.00 0.00 H new ATOM 0 HD13 LEU A 23 103.681 7.812 1.147 1.00 0.00 H new ATOM 0 HD21 LEU A 23 105.563 6.086 -0.570 1.00 0.00 H new ATOM 0 HD22 LEU A 23 104.180 6.989 -1.232 1.00 0.00 H new ATOM 0 HD23 LEU A 23 105.811 7.248 -1.894 1.00 0.00 H new ATOM 403 N ASN A 24 107.611 8.639 -2.094 1.00 0.00 N ATOM 404 CA ASN A 24 108.173 7.853 -3.173 1.00 0.00 C ATOM 405 C ASN A 24 107.026 7.153 -3.886 1.00 0.00 C ATOM 406 O ASN A 24 106.453 6.205 -3.353 1.00 0.00 O ATOM 407 CB ASN A 24 109.170 6.828 -2.626 1.00 0.00 C ATOM 408 CG ASN A 24 110.609 7.287 -2.760 1.00 0.00 C ATOM 409 OD1 ASN A 24 110.909 8.473 -2.625 1.00 0.00 O ATOM 410 ND2 ASN A 24 111.508 6.346 -3.025 1.00 0.00 N ATOM 0 H ASN A 24 107.952 8.401 -1.163 1.00 0.00 H new ATOM 0 HA ASN A 24 108.712 8.497 -3.868 1.00 0.00 H new ATOM 0 HB2 ASN A 24 108.950 6.637 -1.576 1.00 0.00 H new ATOM 0 HB3 ASN A 24 109.043 5.884 -3.156 1.00 0.00 H new ATOM 0 HD21 ASN A 24 112.492 6.595 -3.125 1.00 0.00 H new ATOM 0 HD22 ASN A 24 111.214 5.375 -3.129 1.00 0.00 H new ATOM 417 N GLU A 25 106.662 7.617 -5.077 1.00 0.00 N ATOM 418 CA GLU A 25 105.560 7.010 -5.807 1.00 0.00 C ATOM 419 C GLU A 25 105.815 5.517 -6.021 1.00 0.00 C ATOM 420 O GLU A 25 104.879 4.724 -6.120 1.00 0.00 O ATOM 421 CB GLU A 25 105.348 7.758 -7.122 1.00 0.00 C ATOM 422 CG GLU A 25 104.381 7.071 -8.073 1.00 0.00 C ATOM 423 CD GLU A 25 104.144 7.870 -9.338 1.00 0.00 C ATOM 424 OE1 GLU A 25 104.993 7.800 -10.252 1.00 0.00 O ATOM 425 OE2 GLU A 25 103.110 8.566 -9.416 1.00 0.00 O ATOM 0 H GLU A 25 107.109 8.402 -5.551 1.00 0.00 H new ATOM 0 HA GLU A 25 104.642 7.091 -5.224 1.00 0.00 H new ATOM 0 HB2 GLU A 25 104.977 8.759 -6.903 1.00 0.00 H new ATOM 0 HB3 GLU A 25 106.310 7.876 -7.621 1.00 0.00 H new ATOM 0 HG2 GLU A 25 104.772 6.088 -8.336 1.00 0.00 H new ATOM 0 HG3 GLU A 25 103.430 6.910 -7.565 1.00 0.00 H new ATOM 432 N GLU A 26 107.090 5.136 -6.028 1.00 0.00 N ATOM 433 CA GLU A 26 107.478 3.734 -6.152 1.00 0.00 C ATOM 434 C GLU A 26 107.103 3.012 -4.859 1.00 0.00 C ATOM 435 O GLU A 26 106.750 1.829 -4.853 1.00 0.00 O ATOM 436 CB GLU A 26 108.982 3.605 -6.407 1.00 0.00 C ATOM 437 CG GLU A 26 109.417 4.052 -7.793 1.00 0.00 C ATOM 438 CD GLU A 26 110.609 4.988 -7.750 1.00 0.00 C ATOM 439 OE1 GLU A 26 111.550 4.713 -6.975 1.00 0.00 O ATOM 440 OE2 GLU A 26 110.600 5.997 -8.485 1.00 0.00 O ATOM 0 H GLU A 26 107.875 5.782 -5.949 1.00 0.00 H new ATOM 0 HA GLU A 26 106.956 3.287 -6.999 1.00 0.00 H new ATOM 0 HB2 GLU A 26 109.518 4.194 -5.662 1.00 0.00 H new ATOM 0 HB3 GLU A 26 109.276 2.565 -6.263 1.00 0.00 H new ATOM 0 HG2 GLU A 26 109.667 3.177 -8.392 1.00 0.00 H new ATOM 0 HG3 GLU A 26 108.584 4.551 -8.289 1.00 0.00 H new ATOM 447 N GLN A 27 107.105 3.791 -3.778 1.00 0.00 N ATOM 448 CA GLN A 27 106.695 3.307 -2.473 1.00 0.00 C ATOM 449 C GLN A 27 105.179 3.201 -2.471 1.00 0.00 C ATOM 450 O GLN A 27 104.604 2.251 -1.940 1.00 0.00 O ATOM 451 CB GLN A 27 107.179 4.242 -1.359 1.00 0.00 C ATOM 452 CG GLN A 27 108.318 3.668 -0.533 1.00 0.00 C ATOM 453 CD GLN A 27 108.002 2.289 0.010 1.00 0.00 C ATOM 454 OE1 GLN A 27 106.855 1.989 0.341 1.00 0.00 O ATOM 455 NE2 GLN A 27 109.020 1.443 0.105 1.00 0.00 N ATOM 0 H GLN A 27 107.391 4.770 -3.788 1.00 0.00 H new ATOM 0 HA GLN A 27 107.141 2.331 -2.282 1.00 0.00 H new ATOM 0 HB2 GLN A 27 107.502 5.184 -1.802 1.00 0.00 H new ATOM 0 HB3 GLN A 27 106.342 4.470 -0.699 1.00 0.00 H new ATOM 0 HG2 GLN A 27 109.218 3.616 -1.146 1.00 0.00 H new ATOM 0 HG3 GLN A 27 108.536 4.341 0.297 1.00 0.00 H new ATOM 0 HE21 GLN A 27 109.954 1.735 -0.181 1.00 0.00 H new ATOM 0 HE22 GLN A 27 108.868 0.501 0.464 1.00 0.00 H new ATOM 464 N ARG A 28 104.542 4.188 -3.109 1.00 0.00 N ATOM 465 CA ARG A 28 103.091 4.218 -3.228 1.00 0.00 C ATOM 466 C ARG A 28 102.623 2.970 -3.958 1.00 0.00 C ATOM 467 O ARG A 28 101.843 2.183 -3.426 1.00 0.00 O ATOM 468 CB ARG A 28 102.631 5.468 -3.992 1.00 0.00 C ATOM 469 CG ARG A 28 102.884 6.772 -3.251 1.00 0.00 C ATOM 470 CD ARG A 28 101.918 7.871 -3.680 1.00 0.00 C ATOM 471 NE ARG A 28 102.609 9.126 -3.977 1.00 0.00 N ATOM 472 CZ ARG A 28 102.927 9.533 -5.207 1.00 0.00 C ATOM 473 NH1 ARG A 28 102.629 8.787 -6.265 1.00 0.00 N ATOM 474 NH2 ARG A 28 103.550 10.692 -5.380 1.00 0.00 N ATOM 0 H ARG A 28 105.015 4.976 -3.550 1.00 0.00 H new ATOM 0 HA ARG A 28 102.657 4.249 -2.228 1.00 0.00 H new ATOM 0 HB2 ARG A 28 103.143 5.503 -4.954 1.00 0.00 H new ATOM 0 HB3 ARG A 28 101.565 5.382 -4.202 1.00 0.00 H new ATOM 0 HG2 ARG A 28 102.788 6.604 -2.178 1.00 0.00 H new ATOM 0 HG3 ARG A 28 103.908 7.099 -3.432 1.00 0.00 H new ATOM 0 HD2 ARG A 28 101.366 7.544 -4.561 1.00 0.00 H new ATOM 0 HD3 ARG A 28 101.186 8.039 -2.890 1.00 0.00 H new ATOM 0 HE ARG A 28 102.864 9.728 -3.194 1.00 0.00 H new ATOM 0 HH11 ARG A 28 102.153 7.894 -6.141 1.00 0.00 H new ATOM 0 HH12 ARG A 28 102.877 9.108 -7.201 1.00 0.00 H new ATOM 0 HH21 ARG A 28 103.785 11.270 -4.573 1.00 0.00 H new ATOM 0 HH22 ARG A 28 103.794 11.005 -6.320 1.00 0.00 H new ATOM 488 N ASN A 29 103.131 2.787 -5.178 1.00 0.00 N ATOM 489 CA ASN A 29 102.788 1.625 -5.989 1.00 0.00 C ATOM 490 C ASN A 29 102.957 0.344 -5.184 1.00 0.00 C ATOM 491 O ASN A 29 102.044 -0.479 -5.115 1.00 0.00 O ATOM 492 CB ASN A 29 103.663 1.577 -7.243 1.00 0.00 C ATOM 493 CG ASN A 29 102.884 1.151 -8.472 1.00 0.00 C ATOM 494 OD1 ASN A 29 101.958 1.839 -8.905 1.00 0.00 O ATOM 495 ND2 ASN A 29 103.258 0.012 -9.043 1.00 0.00 N ATOM 0 H ASN A 29 103.783 3.432 -5.624 1.00 0.00 H new ATOM 0 HA ASN A 29 101.744 1.711 -6.291 1.00 0.00 H new ATOM 0 HB2 ASN A 29 104.101 2.560 -7.416 1.00 0.00 H new ATOM 0 HB3 ASN A 29 104.489 0.884 -7.081 1.00 0.00 H new ATOM 0 HD21 ASN A 29 102.773 -0.325 -9.874 1.00 0.00 H new ATOM 0 HD22 ASN A 29 104.031 -0.526 -8.650 1.00 0.00 H new ATOM 502 N GLY A 30 104.122 0.188 -4.559 1.00 0.00 N ATOM 503 CA GLY A 30 104.361 -0.991 -3.749 1.00 0.00 C ATOM 504 C GLY A 30 103.288 -1.163 -2.692 1.00 0.00 C ATOM 505 O GLY A 30 102.894 -2.285 -2.361 1.00 0.00 O ATOM 0 H GLY A 30 104.896 0.851 -4.599 1.00 0.00 H new ATOM 0 HA2 GLY A 30 104.389 -1.874 -4.388 1.00 0.00 H new ATOM 0 HA3 GLY A 30 105.337 -0.913 -3.270 1.00 0.00 H new ATOM 509 N PHE A 31 102.810 -0.037 -2.170 1.00 0.00 N ATOM 510 CA PHE A 31 101.773 -0.046 -1.148 1.00 0.00 C ATOM 511 C PHE A 31 100.429 -0.460 -1.742 1.00 0.00 C ATOM 512 O PHE A 31 99.645 -1.152 -1.096 1.00 0.00 O ATOM 513 CB PHE A 31 101.655 1.339 -0.491 1.00 0.00 C ATOM 514 CG PHE A 31 102.685 1.595 0.575 1.00 0.00 C ATOM 515 CD1 PHE A 31 103.054 0.588 1.453 1.00 0.00 C ATOM 516 CD2 PHE A 31 103.294 2.840 0.694 1.00 0.00 C ATOM 517 CE1 PHE A 31 104.009 0.813 2.427 1.00 0.00 C ATOM 518 CE2 PHE A 31 104.245 3.070 1.669 1.00 0.00 C ATOM 519 CZ PHE A 31 104.605 2.056 2.536 1.00 0.00 C ATOM 0 H PHE A 31 103.126 0.894 -2.440 1.00 0.00 H new ATOM 0 HA PHE A 31 102.054 -0.775 -0.387 1.00 0.00 H new ATOM 0 HB2 PHE A 31 101.745 2.105 -1.261 1.00 0.00 H new ATOM 0 HB3 PHE A 31 100.661 1.440 -0.055 1.00 0.00 H new ATOM 0 HD1 PHE A 31 102.590 -0.384 1.375 1.00 0.00 H new ATOM 0 HD2 PHE A 31 103.020 3.635 0.017 1.00 0.00 H new ATOM 0 HE1 PHE A 31 104.289 0.018 3.102 1.00 0.00 H new ATOM 0 HE2 PHE A 31 104.707 4.042 1.754 1.00 0.00 H new ATOM 0 HZ PHE A 31 105.350 2.234 3.297 1.00 0.00 H new ATOM 529 N ILE A 32 100.170 -0.028 -2.975 1.00 0.00 N ATOM 530 CA ILE A 32 98.912 -0.350 -3.654 1.00 0.00 C ATOM 531 C ILE A 32 98.800 -1.839 -3.958 1.00 0.00 C ATOM 532 O ILE A 32 97.749 -2.445 -3.755 1.00 0.00 O ATOM 533 CB ILE A 32 98.736 0.416 -4.986 1.00 0.00 C ATOM 534 CG1 ILE A 32 99.423 1.784 -4.936 1.00 0.00 C ATOM 535 CG2 ILE A 32 97.254 0.562 -5.303 1.00 0.00 C ATOM 536 CD1 ILE A 32 99.202 2.630 -6.174 1.00 0.00 C ATOM 0 H ILE A 32 100.811 0.544 -3.524 1.00 0.00 H new ATOM 0 HA ILE A 32 98.130 -0.045 -2.958 1.00 0.00 H new ATOM 0 HB ILE A 32 99.213 -0.157 -5.781 1.00 0.00 H new ATOM 0 HG12 ILE A 32 99.060 2.330 -4.066 1.00 0.00 H new ATOM 0 HG13 ILE A 32 100.494 1.637 -4.796 1.00 0.00 H new ATOM 0 HG21 ILE A 32 97.134 1.102 -6.242 1.00 0.00 H new ATOM 0 HG22 ILE A 32 96.802 -0.426 -5.392 1.00 0.00 H new ATOM 0 HG23 ILE A 32 96.763 1.114 -4.502 1.00 0.00 H new ATOM 0 HD11 ILE A 32 99.720 3.582 -6.061 1.00 0.00 H new ATOM 0 HD12 ILE A 32 99.592 2.106 -7.047 1.00 0.00 H new ATOM 0 HD13 ILE A 32 98.135 2.811 -6.306 1.00 0.00 H new ATOM 548 N GLN A 33 99.884 -2.420 -4.459 1.00 0.00 N ATOM 549 CA GLN A 33 99.889 -3.839 -4.804 1.00 0.00 C ATOM 550 C GLN A 33 99.818 -4.714 -3.556 1.00 0.00 C ATOM 551 O GLN A 33 98.984 -5.625 -3.475 1.00 0.00 O ATOM 552 CB GLN A 33 101.127 -4.193 -5.633 1.00 0.00 C ATOM 553 CG GLN A 33 102.439 -3.744 -5.012 1.00 0.00 C ATOM 554 CD GLN A 33 103.468 -3.360 -6.057 1.00 0.00 C ATOM 555 OE1 GLN A 33 104.597 -3.850 -6.042 1.00 0.00 O ATOM 556 NE2 GLN A 33 103.082 -2.477 -6.971 1.00 0.00 N ATOM 0 H GLN A 33 100.765 -1.936 -4.635 1.00 0.00 H new ATOM 0 HA GLN A 33 99.001 -4.035 -5.405 1.00 0.00 H new ATOM 0 HB2 GLN A 33 101.157 -5.273 -5.778 1.00 0.00 H new ATOM 0 HB3 GLN A 33 101.031 -3.741 -6.620 1.00 0.00 H new ATOM 0 HG2 GLN A 33 102.256 -2.893 -4.356 1.00 0.00 H new ATOM 0 HG3 GLN A 33 102.837 -4.546 -4.390 1.00 0.00 H new ATOM 0 HE21 GLN A 33 102.136 -2.097 -6.945 1.00 0.00 H new ATOM 0 HE22 GLN A 33 103.732 -2.179 -7.699 1.00 0.00 H new ATOM 565 N SER A 34 100.679 -4.433 -2.578 1.00 0.00 N ATOM 566 CA SER A 34 100.691 -5.199 -1.338 1.00 0.00 C ATOM 567 C SER A 34 99.358 -5.055 -0.614 1.00 0.00 C ATOM 568 O SER A 34 98.826 -6.021 -0.066 1.00 0.00 O ATOM 569 CB SER A 34 101.835 -4.734 -0.432 1.00 0.00 C ATOM 570 OG SER A 34 101.914 -5.532 0.734 1.00 0.00 O ATOM 0 H SER A 34 101.372 -3.685 -2.622 1.00 0.00 H new ATOM 0 HA SER A 34 100.846 -6.250 -1.584 1.00 0.00 H new ATOM 0 HB2 SER A 34 102.778 -4.784 -0.976 1.00 0.00 H new ATOM 0 HB3 SER A 34 101.683 -3.691 -0.154 1.00 0.00 H new ATOM 0 HG SER A 34 102.717 -5.291 1.241 1.00 0.00 H new ATOM 576 N LEU A 35 98.824 -3.840 -0.625 1.00 0.00 N ATOM 577 CA LEU A 35 97.549 -3.549 0.020 1.00 0.00 C ATOM 578 C LEU A 35 96.383 -4.138 -0.773 1.00 0.00 C ATOM 579 O LEU A 35 95.520 -4.809 -0.208 1.00 0.00 O ATOM 580 CB LEU A 35 97.357 -2.032 0.157 1.00 0.00 C ATOM 581 CG LEU A 35 95.953 -1.594 0.572 1.00 0.00 C ATOM 582 CD1 LEU A 35 95.486 -2.388 1.782 1.00 0.00 C ATOM 583 CD2 LEU A 35 95.913 -0.098 0.857 1.00 0.00 C ATOM 0 H LEU A 35 99.258 -3.035 -1.077 1.00 0.00 H new ATOM 0 HA LEU A 35 97.565 -4.006 1.009 1.00 0.00 H new ATOM 0 HB2 LEU A 35 98.070 -1.655 0.890 1.00 0.00 H new ATOM 0 HB3 LEU A 35 97.601 -1.562 -0.796 1.00 0.00 H new ATOM 0 HG LEU A 35 95.272 -1.795 -0.255 1.00 0.00 H new ATOM 0 HD11 LEU A 35 94.484 -2.064 2.065 1.00 0.00 H new ATOM 0 HD12 LEU A 35 95.468 -3.450 1.536 1.00 0.00 H new ATOM 0 HD13 LEU A 35 96.170 -2.220 2.614 1.00 0.00 H new ATOM 0 HD21 LEU A 35 94.903 0.190 1.150 1.00 0.00 H new ATOM 0 HD22 LEU A 35 96.606 0.137 1.664 1.00 0.00 H new ATOM 0 HD23 LEU A 35 96.201 0.451 -0.040 1.00 0.00 H new ATOM 595 N LYS A 36 96.345 -3.864 -2.079 1.00 0.00 N ATOM 596 CA LYS A 36 95.251 -4.343 -2.923 1.00 0.00 C ATOM 597 C LYS A 36 95.044 -5.847 -2.787 1.00 0.00 C ATOM 598 O LYS A 36 93.958 -6.288 -2.406 1.00 0.00 O ATOM 599 CB LYS A 36 95.516 -3.983 -4.389 1.00 0.00 C ATOM 600 CG LYS A 36 94.377 -4.353 -5.328 1.00 0.00 C ATOM 601 CD LYS A 36 94.410 -3.522 -6.603 1.00 0.00 C ATOM 602 CE LYS A 36 95.261 -4.178 -7.679 1.00 0.00 C ATOM 603 NZ LYS A 36 95.806 -3.180 -8.641 1.00 0.00 N ATOM 0 H LYS A 36 97.053 -3.318 -2.570 1.00 0.00 H new ATOM 0 HA LYS A 36 94.339 -3.850 -2.586 1.00 0.00 H new ATOM 0 HB2 LYS A 36 95.701 -2.911 -4.462 1.00 0.00 H new ATOM 0 HB3 LYS A 36 96.425 -4.487 -4.719 1.00 0.00 H new ATOM 0 HG2 LYS A 36 94.442 -5.411 -5.581 1.00 0.00 H new ATOM 0 HG3 LYS A 36 93.424 -4.205 -4.821 1.00 0.00 H new ATOM 0 HD2 LYS A 36 93.395 -3.385 -6.975 1.00 0.00 H new ATOM 0 HD3 LYS A 36 94.804 -2.530 -6.381 1.00 0.00 H new ATOM 0 HE2 LYS A 36 96.084 -4.719 -7.212 1.00 0.00 H new ATOM 0 HE3 LYS A 36 94.662 -4.912 -8.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 96.380 -3.667 -9.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 95.021 -2.681 -9.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 96.398 -2.494 -8.131 1.00 0.00 H new ATOM 617 N ASP A 37 96.064 -6.643 -3.101 1.00 0.00 N ATOM 618 CA ASP A 37 95.931 -8.094 -3.002 1.00 0.00 C ATOM 619 C ASP A 37 95.567 -8.506 -1.581 1.00 0.00 C ATOM 620 O ASP A 37 94.636 -9.282 -1.363 1.00 0.00 O ATOM 621 CB ASP A 37 97.233 -8.779 -3.426 1.00 0.00 C ATOM 622 CG ASP A 37 96.988 -10.074 -4.175 1.00 0.00 C ATOM 623 OD1 ASP A 37 96.659 -10.011 -5.379 1.00 0.00 O ATOM 624 OD2 ASP A 37 97.125 -11.152 -3.559 1.00 0.00 O ATOM 0 H ASP A 37 96.976 -6.316 -3.420 1.00 0.00 H new ATOM 0 HA ASP A 37 95.131 -8.408 -3.672 1.00 0.00 H new ATOM 0 HB2 ASP A 37 97.808 -8.101 -4.057 1.00 0.00 H new ATOM 0 HB3 ASP A 37 97.838 -8.983 -2.542 1.00 0.00 H new ATOM 629 N ASP A 38 96.315 -7.978 -0.625 1.00 0.00 N ATOM 630 CA ASP A 38 96.090 -8.280 0.782 1.00 0.00 C ATOM 631 C ASP A 38 95.293 -7.164 1.460 1.00 0.00 C ATOM 632 O ASP A 38 95.855 -6.143 1.854 1.00 0.00 O ATOM 633 CB ASP A 38 97.426 -8.479 1.494 1.00 0.00 C ATOM 634 CG ASP A 38 97.467 -9.763 2.301 1.00 0.00 C ATOM 635 OD1 ASP A 38 96.629 -9.916 3.215 1.00 0.00 O ATOM 636 OD2 ASP A 38 98.336 -10.615 2.019 1.00 0.00 O ATOM 0 H ASP A 38 97.087 -7.335 -0.798 1.00 0.00 H new ATOM 0 HA ASP A 38 95.510 -9.200 0.846 1.00 0.00 H new ATOM 0 HB2 ASP A 38 98.229 -8.491 0.757 1.00 0.00 H new ATOM 0 HB3 ASP A 38 97.612 -7.632 2.154 1.00 0.00 H new ATOM 641 N PRO A 39 93.965 -7.342 1.602 1.00 0.00 N ATOM 642 CA PRO A 39 93.096 -6.340 2.230 1.00 0.00 C ATOM 643 C PRO A 39 93.293 -6.256 3.739 1.00 0.00 C ATOM 644 O PRO A 39 93.210 -5.178 4.327 1.00 0.00 O ATOM 645 CB PRO A 39 91.689 -6.842 1.905 1.00 0.00 C ATOM 646 CG PRO A 39 91.842 -8.315 1.753 1.00 0.00 C ATOM 647 CD PRO A 39 93.206 -8.528 1.157 1.00 0.00 C ATOM 0 HA PRO A 39 93.305 -5.335 1.863 1.00 0.00 H new ATOM 0 HB2 PRO A 39 90.987 -6.596 2.702 1.00 0.00 H new ATOM 0 HB3 PRO A 39 91.307 -6.387 0.991 1.00 0.00 H new ATOM 0 HG2 PRO A 39 91.753 -8.818 2.716 1.00 0.00 H new ATOM 0 HG3 PRO A 39 91.065 -8.724 1.107 1.00 0.00 H new ATOM 0 HD2 PRO A 39 93.660 -9.452 1.514 1.00 0.00 H new ATOM 0 HD3 PRO A 39 93.163 -8.593 0.070 1.00 0.00 H new ATOM 655 N SER A 40 93.553 -7.401 4.362 1.00 0.00 N ATOM 656 CA SER A 40 93.761 -7.456 5.806 1.00 0.00 C ATOM 657 C SER A 40 95.040 -6.723 6.210 1.00 0.00 C ATOM 658 O SER A 40 95.276 -6.478 7.393 1.00 0.00 O ATOM 659 CB SER A 40 93.827 -8.911 6.280 1.00 0.00 C ATOM 660 OG SER A 40 93.475 -9.018 7.649 1.00 0.00 O ATOM 0 H SER A 40 93.625 -8.303 3.891 1.00 0.00 H new ATOM 0 HA SER A 40 92.915 -6.960 6.282 1.00 0.00 H new ATOM 0 HB2 SER A 40 93.154 -9.523 5.679 1.00 0.00 H new ATOM 0 HB3 SER A 40 94.834 -9.301 6.129 1.00 0.00 H new ATOM 0 HG SER A 40 93.523 -9.957 7.927 1.00 0.00 H new ATOM 666 N GLN A 41 95.867 -6.384 5.224 1.00 0.00 N ATOM 667 CA GLN A 41 97.126 -5.690 5.480 1.00 0.00 C ATOM 668 C GLN A 41 96.948 -4.173 5.515 1.00 0.00 C ATOM 669 O GLN A 41 97.876 -3.447 5.861 1.00 0.00 O ATOM 670 CB GLN A 41 98.146 -6.064 4.411 1.00 0.00 C ATOM 671 CG GLN A 41 98.486 -7.543 4.400 1.00 0.00 C ATOM 672 CD GLN A 41 99.643 -7.865 3.476 1.00 0.00 C ATOM 673 OE1 GLN A 41 100.131 -7.000 2.749 1.00 0.00 O ATOM 674 NE2 GLN A 41 100.087 -9.115 3.498 1.00 0.00 N ATOM 0 H GLN A 41 95.687 -6.579 4.239 1.00 0.00 H new ATOM 0 HA GLN A 41 97.482 -6.003 6.462 1.00 0.00 H new ATOM 0 HB2 GLN A 41 97.758 -5.780 3.433 1.00 0.00 H new ATOM 0 HB3 GLN A 41 99.058 -5.489 4.572 1.00 0.00 H new ATOM 0 HG2 GLN A 41 98.733 -7.863 5.412 1.00 0.00 H new ATOM 0 HG3 GLN A 41 97.609 -8.112 4.091 1.00 0.00 H new ATOM 0 HE21 GLN A 41 99.652 -9.800 4.117 1.00 0.00 H new ATOM 0 HE22 GLN A 41 100.863 -9.391 2.896 1.00 0.00 H new ATOM 683 N SER A 42 95.758 -3.706 5.147 1.00 0.00 N ATOM 684 CA SER A 42 95.441 -2.272 5.126 1.00 0.00 C ATOM 685 C SER A 42 96.193 -1.478 6.194 1.00 0.00 C ATOM 686 O SER A 42 96.680 -0.380 5.926 1.00 0.00 O ATOM 687 CB SER A 42 93.938 -2.069 5.316 1.00 0.00 C ATOM 688 OG SER A 42 93.464 -0.976 4.546 1.00 0.00 O ATOM 0 H SER A 42 94.985 -4.305 4.855 1.00 0.00 H new ATOM 0 HA SER A 42 95.761 -1.896 4.154 1.00 0.00 H new ATOM 0 HB2 SER A 42 93.407 -2.977 5.028 1.00 0.00 H new ATOM 0 HB3 SER A 42 93.723 -1.894 6.370 1.00 0.00 H new ATOM 0 HG SER A 42 92.500 -0.871 4.686 1.00 0.00 H new ATOM 694 N ALA A 43 96.273 -2.021 7.402 1.00 0.00 N ATOM 695 CA ALA A 43 96.954 -1.338 8.497 1.00 0.00 C ATOM 696 C ALA A 43 98.460 -1.257 8.262 1.00 0.00 C ATOM 697 O ALA A 43 99.058 -0.185 8.365 1.00 0.00 O ATOM 698 CB ALA A 43 96.666 -2.038 9.815 1.00 0.00 C ATOM 0 H ALA A 43 95.877 -2.928 7.649 1.00 0.00 H new ATOM 0 HA ALA A 43 96.569 -0.319 8.540 1.00 0.00 H new ATOM 0 HB1 ALA A 43 97.180 -1.518 10.623 1.00 0.00 H new ATOM 0 HB2 ALA A 43 95.593 -2.031 10.004 1.00 0.00 H new ATOM 0 HB3 ALA A 43 97.018 -3.068 9.764 1.00 0.00 H new ATOM 704 N ASN A 44 99.067 -2.396 7.951 1.00 0.00 N ATOM 705 CA ASN A 44 100.503 -2.459 7.709 1.00 0.00 C ATOM 706 C ASN A 44 100.907 -1.588 6.522 1.00 0.00 C ATOM 707 O ASN A 44 101.962 -0.954 6.540 1.00 0.00 O ATOM 708 CB ASN A 44 100.931 -3.907 7.462 1.00 0.00 C ATOM 709 CG ASN A 44 101.368 -4.604 8.735 1.00 0.00 C ATOM 710 OD1 ASN A 44 101.807 -3.961 9.689 1.00 0.00 O ATOM 711 ND2 ASN A 44 101.249 -5.927 8.758 1.00 0.00 N ATOM 0 H ASN A 44 98.586 -3.291 7.860 1.00 0.00 H new ATOM 0 HA ASN A 44 101.009 -2.077 8.596 1.00 0.00 H new ATOM 0 HB2 ASN A 44 100.103 -4.457 7.016 1.00 0.00 H new ATOM 0 HB3 ASN A 44 101.749 -3.924 6.742 1.00 0.00 H new ATOM 0 HD21 ASN A 44 101.526 -6.450 9.589 1.00 0.00 H new ATOM 0 HD22 ASN A 44 100.880 -6.420 7.945 1.00 0.00 H new ATOM 718 N LEU A 45 100.061 -1.550 5.498 1.00 0.00 N ATOM 719 CA LEU A 45 100.338 -0.739 4.315 1.00 0.00 C ATOM 720 C LEU A 45 100.033 0.733 4.580 1.00 0.00 C ATOM 721 O LEU A 45 100.856 1.608 4.313 1.00 0.00 O ATOM 722 CB LEU A 45 99.536 -1.232 3.108 1.00 0.00 C ATOM 723 CG LEU A 45 100.003 -2.556 2.504 1.00 0.00 C ATOM 724 CD1 LEU A 45 101.427 -2.445 1.990 1.00 0.00 C ATOM 725 CD2 LEU A 45 99.891 -3.668 3.526 1.00 0.00 C ATOM 0 H LEU A 45 99.183 -2.067 5.462 1.00 0.00 H new ATOM 0 HA LEU A 45 101.399 -0.840 4.088 1.00 0.00 H new ATOM 0 HB2 LEU A 45 98.493 -1.336 3.405 1.00 0.00 H new ATOM 0 HB3 LEU A 45 99.572 -0.466 2.333 1.00 0.00 H new ATOM 0 HG LEU A 45 99.357 -2.793 1.658 1.00 0.00 H new ATOM 0 HD11 LEU A 45 101.736 -3.400 1.565 1.00 0.00 H new ATOM 0 HD12 LEU A 45 101.478 -1.673 1.222 1.00 0.00 H new ATOM 0 HD13 LEU A 45 102.091 -2.182 2.813 1.00 0.00 H new ATOM 0 HD21 LEU A 45 100.227 -4.605 3.082 1.00 0.00 H new ATOM 0 HD22 LEU A 45 100.513 -3.432 4.390 1.00 0.00 H new ATOM 0 HD23 LEU A 45 98.853 -3.768 3.843 1.00 0.00 H new ATOM 737 N LEU A 46 98.836 0.995 5.098 1.00 0.00 N ATOM 738 CA LEU A 46 98.401 2.358 5.393 1.00 0.00 C ATOM 739 C LEU A 46 99.357 3.055 6.358 1.00 0.00 C ATOM 740 O LEU A 46 99.888 4.121 6.054 1.00 0.00 O ATOM 741 CB LEU A 46 96.987 2.348 5.980 1.00 0.00 C ATOM 742 CG LEU A 46 96.368 3.732 6.206 1.00 0.00 C ATOM 743 CD1 LEU A 46 95.164 3.936 5.298 1.00 0.00 C ATOM 744 CD2 LEU A 46 95.972 3.911 7.665 1.00 0.00 C ATOM 0 H LEU A 46 98.147 0.278 5.323 1.00 0.00 H new ATOM 0 HA LEU A 46 98.401 2.914 4.456 1.00 0.00 H new ATOM 0 HB2 LEU A 46 96.337 1.781 5.313 1.00 0.00 H new ATOM 0 HB3 LEU A 46 97.009 1.817 6.932 1.00 0.00 H new ATOM 0 HG LEU A 46 97.116 4.485 5.958 1.00 0.00 H new ATOM 0 HD11 LEU A 46 94.739 4.924 5.474 1.00 0.00 H new ATOM 0 HD12 LEU A 46 95.476 3.855 4.257 1.00 0.00 H new ATOM 0 HD13 LEU A 46 94.414 3.175 5.512 1.00 0.00 H new ATOM 0 HD21 LEU A 46 95.535 4.900 7.805 1.00 0.00 H new ATOM 0 HD22 LEU A 46 95.242 3.149 7.940 1.00 0.00 H new ATOM 0 HD23 LEU A 46 96.855 3.812 8.296 1.00 0.00 H new ATOM 756 N ALA A 47 99.561 2.455 7.526 1.00 0.00 N ATOM 757 CA ALA A 47 100.444 3.029 8.537 1.00 0.00 C ATOM 758 C ALA A 47 101.860 3.218 8.001 1.00 0.00 C ATOM 759 O ALA A 47 102.523 4.207 8.312 1.00 0.00 O ATOM 760 CB ALA A 47 100.461 2.150 9.779 1.00 0.00 C ATOM 0 H ALA A 47 99.128 1.572 7.797 1.00 0.00 H new ATOM 0 HA ALA A 47 100.056 4.013 8.801 1.00 0.00 H new ATOM 0 HB1 ALA A 47 101.123 2.588 10.526 1.00 0.00 H new ATOM 0 HB2 ALA A 47 99.453 2.076 10.186 1.00 0.00 H new ATOM 0 HB3 ALA A 47 100.820 1.155 9.516 1.00 0.00 H new ATOM 766 N GLU A 48 102.321 2.265 7.200 1.00 0.00 N ATOM 767 CA GLU A 48 103.662 2.327 6.628 1.00 0.00 C ATOM 768 C GLU A 48 103.794 3.495 5.653 1.00 0.00 C ATOM 769 O GLU A 48 104.808 4.191 5.637 1.00 0.00 O ATOM 770 CB GLU A 48 103.993 1.014 5.915 1.00 0.00 C ATOM 771 CG GLU A 48 104.545 -0.062 6.838 1.00 0.00 C ATOM 772 CD GLU A 48 105.983 0.195 7.245 1.00 0.00 C ATOM 773 OE1 GLU A 48 106.793 0.558 6.366 1.00 0.00 O ATOM 774 OE2 GLU A 48 106.300 0.031 8.441 1.00 0.00 O ATOM 0 H GLU A 48 101.786 1.439 6.931 1.00 0.00 H new ATOM 0 HA GLU A 48 104.368 2.482 7.444 1.00 0.00 H new ATOM 0 HB2 GLU A 48 103.092 0.637 5.430 1.00 0.00 H new ATOM 0 HB3 GLU A 48 104.720 1.212 5.127 1.00 0.00 H new ATOM 0 HG2 GLU A 48 103.924 -0.121 7.732 1.00 0.00 H new ATOM 0 HG3 GLU A 48 104.480 -1.030 6.340 1.00 0.00 H new ATOM 781 N ALA A 49 102.762 3.704 4.840 1.00 0.00 N ATOM 782 CA ALA A 49 102.767 4.785 3.860 1.00 0.00 C ATOM 783 C ALA A 49 102.524 6.137 4.528 1.00 0.00 C ATOM 784 O ALA A 49 103.151 7.138 4.174 1.00 0.00 O ATOM 785 CB ALA A 49 101.722 4.522 2.786 1.00 0.00 C ATOM 0 H ALA A 49 101.913 3.139 4.841 1.00 0.00 H new ATOM 0 HA ALA A 49 103.751 4.818 3.393 1.00 0.00 H new ATOM 0 HB1 ALA A 49 101.734 5.335 2.060 1.00 0.00 H new ATOM 0 HB2 ALA A 49 101.947 3.582 2.282 1.00 0.00 H new ATOM 0 HB3 ALA A 49 100.735 4.461 3.245 1.00 0.00 H new ATOM 791 N LYS A 50 101.616 6.159 5.496 1.00 0.00 N ATOM 792 CA LYS A 50 101.295 7.385 6.218 1.00 0.00 C ATOM 793 C LYS A 50 102.500 7.864 7.021 1.00 0.00 C ATOM 794 O LYS A 50 102.719 9.067 7.181 1.00 0.00 O ATOM 795 CB LYS A 50 100.097 7.154 7.143 1.00 0.00 C ATOM 796 CG LYS A 50 98.835 7.873 6.696 1.00 0.00 C ATOM 797 CD LYS A 50 99.032 9.380 6.676 1.00 0.00 C ATOM 798 CE LYS A 50 98.829 9.984 8.056 1.00 0.00 C ATOM 799 NZ LYS A 50 100.125 10.262 8.735 1.00 0.00 N ATOM 0 H LYS A 50 101.088 5.341 5.800 1.00 0.00 H new ATOM 0 HA LYS A 50 101.036 8.157 5.494 1.00 0.00 H new ATOM 0 HB2 LYS A 50 99.894 6.085 7.201 1.00 0.00 H new ATOM 0 HB3 LYS A 50 100.356 7.484 8.149 1.00 0.00 H new ATOM 0 HG2 LYS A 50 98.551 7.529 5.702 1.00 0.00 H new ATOM 0 HG3 LYS A 50 98.014 7.621 7.367 1.00 0.00 H new ATOM 0 HD2 LYS A 50 100.035 9.613 6.319 1.00 0.00 H new ATOM 0 HD3 LYS A 50 98.331 9.831 5.973 1.00 0.00 H new ATOM 0 HE2 LYS A 50 98.259 10.909 7.967 1.00 0.00 H new ATOM 0 HE3 LYS A 50 98.237 9.303 8.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 100.095 9.891 9.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 100.897 9.801 8.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 100.290 11.289 8.762 1.00 0.00 H new ATOM 813 N LYS A 51 103.283 6.912 7.516 1.00 0.00 N ATOM 814 CA LYS A 51 104.473 7.229 8.294 1.00 0.00 C ATOM 815 C LYS A 51 105.614 7.641 7.372 1.00 0.00 C ATOM 816 O LYS A 51 106.383 8.553 7.682 1.00 0.00 O ATOM 817 CB LYS A 51 104.887 6.031 9.151 1.00 0.00 C ATOM 818 CG LYS A 51 104.029 5.851 10.393 1.00 0.00 C ATOM 819 CD LYS A 51 104.728 4.996 11.439 1.00 0.00 C ATOM 820 CE LYS A 51 103.793 3.945 12.014 1.00 0.00 C ATOM 821 NZ LYS A 51 102.751 4.548 12.890 1.00 0.00 N ATOM 0 H LYS A 51 103.114 5.914 7.392 1.00 0.00 H new ATOM 0 HA LYS A 51 104.242 8.064 8.956 1.00 0.00 H new ATOM 0 HB2 LYS A 51 104.833 5.125 8.547 1.00 0.00 H new ATOM 0 HB3 LYS A 51 105.928 6.151 9.452 1.00 0.00 H new ATOM 0 HG2 LYS A 51 103.794 6.827 10.818 1.00 0.00 H new ATOM 0 HG3 LYS A 51 103.082 5.387 10.117 1.00 0.00 H new ATOM 0 HD2 LYS A 51 105.594 4.508 10.992 1.00 0.00 H new ATOM 0 HD3 LYS A 51 105.099 5.633 12.242 1.00 0.00 H new ATOM 0 HE2 LYS A 51 103.313 3.402 11.200 1.00 0.00 H new ATOM 0 HE3 LYS A 51 104.371 3.218 12.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 102.134 3.798 13.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 103.208 5.045 13.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 102.183 5.223 12.339 1.00 0.00 H new ATOM 835 N LEU A 52 105.716 6.963 6.235 1.00 0.00 N ATOM 836 CA LEU A 52 106.760 7.256 5.261 1.00 0.00 C ATOM 837 C LEU A 52 106.649 8.699 4.767 1.00 0.00 C ATOM 838 O LEU A 52 107.610 9.464 4.831 1.00 0.00 O ATOM 839 CB LEU A 52 106.668 6.281 4.080 1.00 0.00 C ATOM 840 CG LEU A 52 107.949 5.505 3.770 1.00 0.00 C ATOM 841 CD1 LEU A 52 108.989 6.425 3.156 1.00 0.00 C ATOM 842 CD2 LEU A 52 108.488 4.841 5.027 1.00 0.00 C ATOM 0 H LEU A 52 105.088 6.206 5.965 1.00 0.00 H new ATOM 0 HA LEU A 52 107.729 7.134 5.746 1.00 0.00 H new ATOM 0 HB2 LEU A 52 105.870 5.566 4.282 1.00 0.00 H new ATOM 0 HB3 LEU A 52 106.378 6.840 3.191 1.00 0.00 H new ATOM 0 HG LEU A 52 107.716 4.723 3.048 1.00 0.00 H new ATOM 0 HD11 LEU A 52 109.895 5.858 2.941 1.00 0.00 H new ATOM 0 HD12 LEU A 52 108.599 6.849 2.231 1.00 0.00 H new ATOM 0 HD13 LEU A 52 109.221 7.229 3.854 1.00 0.00 H new ATOM 0 HD21 LEU A 52 109.399 4.294 4.787 1.00 0.00 H new ATOM 0 HD22 LEU A 52 108.708 5.603 5.775 1.00 0.00 H new ATOM 0 HD23 LEU A 52 107.743 4.150 5.422 1.00 0.00 H new ATOM 854 N ASN A 53 105.468 9.058 4.272 1.00 0.00 N ATOM 855 CA ASN A 53 105.213 10.402 3.754 1.00 0.00 C ATOM 856 C ASN A 53 105.630 11.482 4.752 1.00 0.00 C ATOM 857 O ASN A 53 106.205 12.495 4.366 1.00 0.00 O ATOM 858 CB ASN A 53 103.725 10.546 3.399 1.00 0.00 C ATOM 859 CG ASN A 53 103.279 11.991 3.282 1.00 0.00 C ATOM 860 OD1 ASN A 53 103.147 12.695 4.284 1.00 0.00 O ATOM 861 ND2 ASN A 53 103.046 12.442 2.055 1.00 0.00 N ATOM 0 H ASN A 53 104.665 8.432 4.218 1.00 0.00 H new ATOM 0 HA ASN A 53 105.816 10.539 2.856 1.00 0.00 H new ATOM 0 HB2 ASN A 53 103.531 10.035 2.456 1.00 0.00 H new ATOM 0 HB3 ASN A 53 103.126 10.047 4.161 1.00 0.00 H new ATOM 0 HD21 ASN A 53 102.745 13.406 1.915 1.00 0.00 H new ATOM 0 HD22 ASN A 53 103.168 11.824 1.253 1.00 0.00 H new ATOM 868 N ASP A 54 105.354 11.268 6.032 1.00 0.00 N ATOM 869 CA ASP A 54 105.716 12.241 7.058 1.00 0.00 C ATOM 870 C ASP A 54 107.204 12.180 7.391 1.00 0.00 C ATOM 871 O ASP A 54 107.790 13.173 7.822 1.00 0.00 O ATOM 872 CB ASP A 54 104.871 12.048 8.323 1.00 0.00 C ATOM 873 CG ASP A 54 105.192 10.772 9.079 1.00 0.00 C ATOM 874 OD1 ASP A 54 106.390 10.461 9.249 1.00 0.00 O ATOM 875 OD2 ASP A 54 104.242 10.092 9.514 1.00 0.00 O ATOM 0 H ASP A 54 104.883 10.435 6.385 1.00 0.00 H new ATOM 0 HA ASP A 54 105.507 13.231 6.653 1.00 0.00 H new ATOM 0 HB2 ASP A 54 105.023 12.901 8.985 1.00 0.00 H new ATOM 0 HB3 ASP A 54 103.816 12.042 8.048 1.00 0.00 H new ATOM 880 N ALA A 55 107.808 11.014 7.194 1.00 0.00 N ATOM 881 CA ALA A 55 109.226 10.835 7.479 1.00 0.00 C ATOM 882 C ALA A 55 110.098 11.380 6.348 1.00 0.00 C ATOM 883 O ALA A 55 111.232 11.798 6.581 1.00 0.00 O ATOM 884 CB ALA A 55 109.530 9.364 7.718 1.00 0.00 C ATOM 0 H ALA A 55 107.339 10.181 6.839 1.00 0.00 H new ATOM 0 HA ALA A 55 109.461 11.400 8.381 1.00 0.00 H new ATOM 0 HB1 ALA A 55 110.592 9.242 7.930 1.00 0.00 H new ATOM 0 HB2 ALA A 55 108.947 9.005 8.566 1.00 0.00 H new ATOM 0 HB3 ALA A 55 109.269 8.789 6.829 1.00 0.00 H new