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 Single : A 11 GLN : amide:sc= 0 X(o=0,f=-0.0031) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=-0.38) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 22 ASN : amide:sc= -0.282 K(o=-0.28,f=-2.7!) USER MOD Single : A 24 ASN : amide:sc= -0.227 X(o=-0.23,f=0) USER MOD Single : A 27 GLN : amide:sc= -1.27 X(o=-1.3,f=-1.6) USER MOD Single : A 29 ASN : amide:sc= -0.224 K(o=-0.22,f=-3.3!) USER MOD Single : A 33 GLN : amide:sc= -1.2 K(o=-1.2,f=-6.4!) USER MOD Single : A 34 SER OG : rot 150:sc= -0.131 USER MOD Single : A 36 LYS NZ :NH3+ 150:sc= -0.2 (180deg=-0.793) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= -0.204 X(o=-0.2,f=0) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 LYS NZ :NH3+ -173:sc= 0.122 (180deg=-0.0675) USER MOD Single : A 51 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0251) USER MOD Single : A 53 ASN : amide:sc= -5.62! C(o=-5.6!,f=-6.9!) USER MOD ----------------------------------------------------------------- ATOM 181 N GLN A 11 88.621 1.004 1.121 1.00 0.00 N ATOM 182 CA GLN A 11 89.124 1.437 -0.181 1.00 0.00 C ATOM 183 C GLN A 11 89.763 2.815 -0.099 1.00 0.00 C ATOM 184 O GLN A 11 90.624 3.155 -0.912 1.00 0.00 O ATOM 185 CB GLN A 11 88.010 1.435 -1.229 1.00 0.00 C ATOM 186 CG GLN A 11 88.460 1.919 -2.599 1.00 0.00 C ATOM 187 CD GLN A 11 88.091 0.957 -3.712 1.00 0.00 C ATOM 188 OE1 GLN A 11 88.566 -0.178 -3.749 1.00 0.00 O ATOM 189 NE2 GLN A 11 87.239 1.406 -4.627 1.00 0.00 N ATOM 0 HA GLN A 11 89.890 0.723 -0.486 1.00 0.00 H new ATOM 0 HB2 GLN A 11 87.613 0.424 -1.323 1.00 0.00 H new ATOM 0 HB3 GLN A 11 87.193 2.067 -0.880 1.00 0.00 H new ATOM 0 HG2 GLN A 11 88.011 2.891 -2.801 1.00 0.00 H new ATOM 0 HG3 GLN A 11 89.541 2.062 -2.592 1.00 0.00 H new ATOM 0 HE21 GLN A 11 86.869 2.354 -4.558 1.00 0.00 H new ATOM 0 HE22 GLN A 11 86.954 0.803 -5.399 1.00 0.00 H new ATOM 198 N ASN A 12 89.345 3.613 0.878 1.00 0.00 N ATOM 199 CA ASN A 12 89.897 4.952 1.035 1.00 0.00 C ATOM 200 C ASN A 12 91.418 4.875 1.078 1.00 0.00 C ATOM 201 O ASN A 12 92.115 5.773 0.592 1.00 0.00 O ATOM 202 CB ASN A 12 89.366 5.603 2.314 1.00 0.00 C ATOM 203 CG ASN A 12 88.049 6.322 2.097 1.00 0.00 C ATOM 204 OD1 ASN A 12 87.227 5.904 1.282 1.00 0.00 O ATOM 205 ND2 ASN A 12 87.843 7.411 2.829 1.00 0.00 N ATOM 0 H ASN A 12 88.635 3.360 1.565 1.00 0.00 H new ATOM 0 HA ASN A 12 89.591 5.563 0.186 1.00 0.00 H new ATOM 0 HB2 ASN A 12 89.237 4.838 3.080 1.00 0.00 H new ATOM 0 HB3 ASN A 12 90.104 6.310 2.691 1.00 0.00 H new ATOM 0 HD21 ASN A 12 86.975 7.937 2.727 1.00 0.00 H new ATOM 0 HD22 ASN A 12 88.553 7.721 3.493 1.00 0.00 H new ATOM 212 N ALA A 13 91.929 3.785 1.649 1.00 0.00 N ATOM 213 CA ALA A 13 93.366 3.579 1.740 1.00 0.00 C ATOM 214 C ALA A 13 94.004 3.675 0.360 1.00 0.00 C ATOM 215 O ALA A 13 95.102 4.205 0.212 1.00 0.00 O ATOM 216 CB ALA A 13 93.665 2.227 2.374 1.00 0.00 C ATOM 0 H ALA A 13 91.368 3.035 2.053 1.00 0.00 H new ATOM 0 HA ALA A 13 93.792 4.359 2.371 1.00 0.00 H new ATOM 0 HB1 ALA A 13 94.744 2.085 2.436 1.00 0.00 H new ATOM 0 HB2 ALA A 13 93.236 2.192 3.375 1.00 0.00 H new ATOM 0 HB3 ALA A 13 93.229 1.435 1.765 1.00 0.00 H new ATOM 222 N PHE A 14 93.315 3.140 -0.647 1.00 0.00 N ATOM 223 CA PHE A 14 93.812 3.136 -2.021 1.00 0.00 C ATOM 224 C PHE A 14 94.169 4.534 -2.492 1.00 0.00 C ATOM 225 O PHE A 14 95.286 4.778 -2.926 1.00 0.00 O ATOM 226 CB PHE A 14 92.725 2.577 -2.937 1.00 0.00 C ATOM 227 CG PHE A 14 93.094 2.536 -4.395 1.00 0.00 C ATOM 228 CD1 PHE A 14 94.319 2.037 -4.809 1.00 0.00 C ATOM 229 CD2 PHE A 14 92.204 2.994 -5.353 1.00 0.00 C ATOM 230 CE1 PHE A 14 94.647 1.997 -6.153 1.00 0.00 C ATOM 231 CE2 PHE A 14 92.527 2.957 -6.696 1.00 0.00 C ATOM 232 CZ PHE A 14 93.749 2.458 -7.096 1.00 0.00 C ATOM 0 H PHE A 14 92.402 2.700 -0.534 1.00 0.00 H new ATOM 0 HA PHE A 14 94.712 2.521 -2.054 1.00 0.00 H new ATOM 0 HB2 PHE A 14 92.477 1.567 -2.610 1.00 0.00 H new ATOM 0 HB3 PHE A 14 91.825 3.180 -2.820 1.00 0.00 H new ATOM 0 HD1 PHE A 14 95.025 1.676 -4.076 1.00 0.00 H new ATOM 0 HD2 PHE A 14 91.245 3.385 -5.046 1.00 0.00 H new ATOM 0 HE1 PHE A 14 95.604 1.606 -6.464 1.00 0.00 H new ATOM 0 HE2 PHE A 14 91.824 3.318 -7.431 1.00 0.00 H new ATOM 0 HZ PHE A 14 94.003 2.428 -8.145 1.00 0.00 H new ATOM 242 N TRP A 15 93.211 5.438 -2.419 1.00 0.00 N ATOM 243 CA TRP A 15 93.432 6.815 -2.854 1.00 0.00 C ATOM 244 C TRP A 15 94.526 7.489 -2.028 1.00 0.00 C ATOM 245 O TRP A 15 95.523 7.961 -2.569 1.00 0.00 O ATOM 246 CB TRP A 15 92.138 7.616 -2.766 1.00 0.00 C ATOM 247 CG TRP A 15 91.446 7.748 -4.084 1.00 0.00 C ATOM 248 CD1 TRP A 15 91.319 6.784 -5.042 1.00 0.00 C ATOM 249 CD2 TRP A 15 90.797 8.914 -4.595 1.00 0.00 C ATOM 250 NE1 TRP A 15 90.619 7.278 -6.116 1.00 0.00 N ATOM 251 CE2 TRP A 15 90.289 8.585 -5.865 1.00 0.00 C ATOM 252 CE3 TRP A 15 90.594 10.203 -4.097 1.00 0.00 C ATOM 253 CZ2 TRP A 15 89.589 9.502 -6.646 1.00 0.00 C ATOM 254 CZ3 TRP A 15 89.899 11.113 -4.873 1.00 0.00 C ATOM 255 CH2 TRP A 15 89.403 10.758 -6.134 1.00 0.00 C ATOM 0 H TRP A 15 92.273 5.250 -2.065 1.00 0.00 H new ATOM 0 HA TRP A 15 93.761 6.787 -3.893 1.00 0.00 H new ATOM 0 HB2 TRP A 15 91.466 7.135 -2.055 1.00 0.00 H new ATOM 0 HB3 TRP A 15 92.357 8.610 -2.375 1.00 0.00 H new ATOM 0 HD1 TRP A 15 91.711 5.781 -4.967 1.00 0.00 H new ATOM 0 HE1 TRP A 15 90.383 6.758 -6.961 1.00 0.00 H new ATOM 0 HE3 TRP A 15 90.972 10.484 -3.125 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 89.207 9.232 -7.619 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 89.736 12.114 -4.501 1.00 0.00 H new ATOM 0 HH2 TRP A 15 88.862 11.491 -6.715 1.00 0.00 H new ATOM 266 N GLU A 16 94.336 7.514 -0.715 1.00 0.00 N ATOM 267 CA GLU A 16 95.310 8.112 0.200 1.00 0.00 C ATOM 268 C GLU A 16 96.696 7.480 0.019 1.00 0.00 C ATOM 269 O GLU A 16 97.727 8.126 0.229 1.00 0.00 O ATOM 270 CB GLU A 16 94.844 7.947 1.649 1.00 0.00 C ATOM 271 CG GLU A 16 94.886 9.237 2.452 1.00 0.00 C ATOM 272 CD GLU A 16 96.273 9.554 2.974 1.00 0.00 C ATOM 273 OE1 GLU A 16 96.624 9.060 4.067 1.00 0.00 O ATOM 274 OE2 GLU A 16 97.010 10.296 2.290 1.00 0.00 O ATOM 0 H GLU A 16 93.513 7.126 -0.254 1.00 0.00 H new ATOM 0 HA GLU A 16 95.386 9.174 -0.033 1.00 0.00 H new ATOM 0 HB2 GLU A 16 93.825 7.560 1.652 1.00 0.00 H new ATOM 0 HB3 GLU A 16 95.470 7.202 2.141 1.00 0.00 H new ATOM 0 HG2 GLU A 16 94.540 10.061 1.828 1.00 0.00 H new ATOM 0 HG3 GLU A 16 94.195 9.161 3.291 1.00 0.00 H new ATOM 281 N ILE A 17 96.689 6.239 -0.454 1.00 0.00 N ATOM 282 CA ILE A 17 97.923 5.521 -0.756 1.00 0.00 C ATOM 283 C ILE A 17 98.483 5.983 -2.099 1.00 0.00 C ATOM 284 O ILE A 17 99.677 6.233 -2.238 1.00 0.00 O ATOM 285 CB ILE A 17 97.739 3.984 -0.731 1.00 0.00 C ATOM 286 CG1 ILE A 17 97.891 3.480 0.705 1.00 0.00 C ATOM 287 CG2 ILE A 17 98.750 3.291 -1.638 1.00 0.00 C ATOM 288 CD1 ILE A 17 96.959 2.346 1.061 1.00 0.00 C ATOM 0 H ILE A 17 95.839 5.707 -0.638 1.00 0.00 H new ATOM 0 HA ILE A 17 98.639 5.758 0.031 1.00 0.00 H new ATOM 0 HB ILE A 17 96.742 3.748 -1.102 1.00 0.00 H new ATOM 0 HG12 ILE A 17 98.919 3.153 0.857 1.00 0.00 H new ATOM 0 HG13 ILE A 17 97.716 4.309 1.390 1.00 0.00 H new ATOM 0 HG21 ILE A 17 98.595 2.213 -1.599 1.00 0.00 H new ATOM 0 HG22 ILE A 17 98.619 3.639 -2.662 1.00 0.00 H new ATOM 0 HG23 ILE A 17 99.760 3.525 -1.302 1.00 0.00 H new ATOM 0 HD11 ILE A 17 97.129 2.046 2.095 1.00 0.00 H new ATOM 0 HD12 ILE A 17 95.926 2.673 0.943 1.00 0.00 H new ATOM 0 HD13 ILE A 17 97.148 1.499 0.402 1.00 0.00 H new ATOM 300 N LEU A 18 97.595 6.069 -3.085 1.00 0.00 N ATOM 301 CA LEU A 18 97.953 6.476 -4.440 1.00 0.00 C ATOM 302 C LEU A 18 98.339 7.944 -4.494 1.00 0.00 C ATOM 303 O LEU A 18 99.198 8.343 -5.280 1.00 0.00 O ATOM 304 CB LEU A 18 96.778 6.214 -5.387 1.00 0.00 C ATOM 305 CG LEU A 18 96.888 4.937 -6.211 1.00 0.00 C ATOM 306 CD1 LEU A 18 98.119 4.983 -7.103 1.00 0.00 C ATOM 307 CD2 LEU A 18 96.928 3.726 -5.295 1.00 0.00 C ATOM 0 H LEU A 18 96.604 5.858 -2.967 1.00 0.00 H new ATOM 0 HA LEU A 18 98.816 5.888 -4.753 1.00 0.00 H new ATOM 0 HB2 LEU A 18 95.860 6.172 -4.800 1.00 0.00 H new ATOM 0 HB3 LEU A 18 96.683 7.060 -6.067 1.00 0.00 H new ATOM 0 HG LEU A 18 96.010 4.855 -6.852 1.00 0.00 H new ATOM 0 HD11 LEU A 18 98.182 4.063 -7.684 1.00 0.00 H new ATOM 0 HD12 LEU A 18 98.047 5.835 -7.779 1.00 0.00 H new ATOM 0 HD13 LEU A 18 99.012 5.084 -6.486 1.00 0.00 H new ATOM 0 HD21 LEU A 18 97.007 2.819 -5.894 1.00 0.00 H new ATOM 0 HD22 LEU A 18 97.791 3.799 -4.633 1.00 0.00 H new ATOM 0 HD23 LEU A 18 96.016 3.690 -4.700 1.00 0.00 H new ATOM 319 N HIS A 19 97.701 8.745 -3.658 1.00 0.00 N ATOM 320 CA HIS A 19 97.989 10.164 -3.614 1.00 0.00 C ATOM 321 C HIS A 19 99.258 10.408 -2.813 1.00 0.00 C ATOM 322 O HIS A 19 100.250 10.905 -3.346 1.00 0.00 O ATOM 323 CB HIS A 19 96.816 10.930 -2.998 1.00 0.00 C ATOM 324 CG HIS A 19 95.838 11.438 -4.012 1.00 0.00 C ATOM 325 ND1 HIS A 19 94.604 10.859 -4.225 1.00 0.00 N ATOM 326 CD2 HIS A 19 95.918 12.476 -4.879 1.00 0.00 C ATOM 327 CE1 HIS A 19 93.970 11.517 -5.179 1.00 0.00 C ATOM 328 NE2 HIS A 19 94.745 12.503 -5.591 1.00 0.00 N ATOM 0 H HIS A 19 96.983 8.436 -3.003 1.00 0.00 H new ATOM 0 HA HIS A 19 98.137 10.525 -4.632 1.00 0.00 H new ATOM 0 HB2 HIS A 19 96.295 10.279 -2.296 1.00 0.00 H new ATOM 0 HB3 HIS A 19 97.203 11.772 -2.424 1.00 0.00 H new ATOM 0 HD2 HIS A 19 96.750 13.156 -4.989 1.00 0.00 H new ATOM 0 HE1 HIS A 19 92.985 11.287 -5.558 1.00 0.00 H new ATOM 0 HE2 HIS A 19 94.510 13.176 -6.321 1.00 0.00 H new ATOM 337 N LEU A 20 99.210 10.055 -1.525 1.00 0.00 N ATOM 338 CA LEU A 20 100.341 10.228 -0.613 1.00 0.00 C ATOM 339 C LEU A 20 101.284 11.352 -1.053 1.00 0.00 C ATOM 340 O LEU A 20 102.484 11.137 -1.260 1.00 0.00 O ATOM 341 CB LEU A 20 101.105 8.912 -0.442 1.00 0.00 C ATOM 342 CG LEU A 20 101.044 8.310 0.963 1.00 0.00 C ATOM 343 CD1 LEU A 20 101.618 6.900 0.967 1.00 0.00 C ATOM 344 CD2 LEU A 20 101.781 9.195 1.955 1.00 0.00 C ATOM 0 H LEU A 20 98.387 9.642 -1.087 1.00 0.00 H new ATOM 0 HA LEU A 20 99.928 10.523 0.352 1.00 0.00 H new ATOM 0 HB2 LEU A 20 100.710 8.184 -1.151 1.00 0.00 H new ATOM 0 HB3 LEU A 20 102.150 9.078 -0.705 1.00 0.00 H new ATOM 0 HG LEU A 20 99.999 8.253 1.268 1.00 0.00 H new ATOM 0 HD11 LEU A 20 101.566 6.489 1.975 1.00 0.00 H new ATOM 0 HD12 LEU A 20 101.042 6.271 0.288 1.00 0.00 H new ATOM 0 HD13 LEU A 20 102.658 6.929 0.641 1.00 0.00 H new ATOM 0 HD21 LEU A 20 101.727 8.751 2.949 1.00 0.00 H new ATOM 0 HD22 LEU A 20 102.825 9.287 1.655 1.00 0.00 H new ATOM 0 HD23 LEU A 20 101.320 10.183 1.973 1.00 0.00 H new ATOM 356 N PRO A 21 100.762 12.585 -1.179 1.00 0.00 N ATOM 357 CA PRO A 21 101.577 13.731 -1.566 1.00 0.00 C ATOM 358 C PRO A 21 102.634 13.992 -0.510 1.00 0.00 C ATOM 359 O PRO A 21 102.398 14.751 0.429 1.00 0.00 O ATOM 360 CB PRO A 21 100.578 14.896 -1.640 1.00 0.00 C ATOM 361 CG PRO A 21 99.232 14.256 -1.686 1.00 0.00 C ATOM 362 CD PRO A 21 99.363 12.968 -0.927 1.00 0.00 C ATOM 0 HA PRO A 21 102.105 13.582 -2.508 1.00 0.00 H new ATOM 0 HB2 PRO A 21 100.673 15.551 -0.774 1.00 0.00 H new ATOM 0 HB3 PRO A 21 100.753 15.509 -2.524 1.00 0.00 H new ATOM 0 HG2 PRO A 21 98.477 14.900 -1.235 1.00 0.00 H new ATOM 0 HG3 PRO A 21 98.921 14.073 -2.715 1.00 0.00 H new ATOM 0 HD2 PRO A 21 99.165 13.103 0.136 1.00 0.00 H new ATOM 0 HD3 PRO A 21 98.665 12.213 -1.288 1.00 0.00 H new ATOM 370 N ASN A 22 103.802 13.368 -0.687 1.00 0.00 N ATOM 371 CA ASN A 22 104.939 13.524 0.251 1.00 0.00 C ATOM 372 C ASN A 22 105.791 12.259 0.328 1.00 0.00 C ATOM 373 O ASN A 22 106.803 12.231 1.028 1.00 0.00 O ATOM 374 CB ASN A 22 104.482 13.873 1.678 1.00 0.00 C ATOM 375 CG ASN A 22 105.124 15.147 2.190 1.00 0.00 C ATOM 376 OD1 ASN A 22 105.631 15.955 1.412 1.00 0.00 O ATOM 377 ND2 ASN A 22 105.112 15.330 3.505 1.00 0.00 N ATOM 0 H ASN A 22 103.994 12.746 -1.472 1.00 0.00 H new ATOM 0 HA ASN A 22 105.529 14.348 -0.151 1.00 0.00 H new ATOM 0 HB2 ASN A 22 103.398 13.983 1.694 1.00 0.00 H new ATOM 0 HB3 ASN A 22 104.728 13.049 2.348 1.00 0.00 H new ATOM 0 HD21 ASN A 22 105.534 16.167 3.907 1.00 0.00 H new ATOM 0 HD22 ASN A 22 104.680 14.634 4.113 1.00 0.00 H new ATOM 384 N LEU A 23 105.389 11.224 -0.389 1.00 0.00 N ATOM 385 CA LEU A 23 106.129 9.977 -0.396 1.00 0.00 C ATOM 386 C LEU A 23 106.487 9.611 -1.823 1.00 0.00 C ATOM 387 O LEU A 23 105.760 9.955 -2.756 1.00 0.00 O ATOM 388 CB LEU A 23 105.295 8.868 0.257 1.00 0.00 C ATOM 389 CG LEU A 23 105.813 7.441 0.050 1.00 0.00 C ATOM 390 CD1 LEU A 23 105.928 6.715 1.379 1.00 0.00 C ATOM 391 CD2 LEU A 23 104.901 6.679 -0.896 1.00 0.00 C ATOM 0 H LEU A 23 104.553 11.224 -0.974 1.00 0.00 H new ATOM 0 HA LEU A 23 107.048 10.095 0.178 1.00 0.00 H new ATOM 0 HB2 LEU A 23 105.239 9.063 1.328 1.00 0.00 H new ATOM 0 HB3 LEU A 23 104.278 8.926 -0.131 1.00 0.00 H new ATOM 0 HG LEU A 23 106.806 7.497 -0.396 1.00 0.00 H new ATOM 0 HD11 LEU A 23 106.297 5.703 1.210 1.00 0.00 H new ATOM 0 HD12 LEU A 23 106.621 7.251 2.028 1.00 0.00 H new ATOM 0 HD13 LEU A 23 104.948 6.669 1.854 1.00 0.00 H new ATOM 0 HD21 LEU A 23 105.282 5.667 -1.033 1.00 0.00 H new ATOM 0 HD22 LEU A 23 103.896 6.634 -0.476 1.00 0.00 H new ATOM 0 HD23 LEU A 23 104.869 7.188 -1.859 1.00 0.00 H new ATOM 403 N ASN A 24 107.581 8.884 -2.000 1.00 0.00 N ATOM 404 CA ASN A 24 107.970 8.457 -3.332 1.00 0.00 C ATOM 405 C ASN A 24 106.800 7.701 -3.940 1.00 0.00 C ATOM 406 O ASN A 24 106.426 6.641 -3.447 1.00 0.00 O ATOM 407 CB ASN A 24 109.215 7.568 -3.273 1.00 0.00 C ATOM 408 CG ASN A 24 110.330 8.073 -4.168 1.00 0.00 C ATOM 409 OD1 ASN A 24 111.087 8.967 -3.790 1.00 0.00 O ATOM 410 ND2 ASN A 24 110.434 7.502 -5.362 1.00 0.00 N ATOM 0 H ASN A 24 108.204 8.583 -1.251 1.00 0.00 H new ATOM 0 HA ASN A 24 108.218 9.323 -3.946 1.00 0.00 H new ATOM 0 HB2 ASN A 24 109.573 7.517 -2.245 1.00 0.00 H new ATOM 0 HB3 ASN A 24 108.948 6.553 -3.568 1.00 0.00 H new ATOM 0 HD21 ASN A 24 111.164 7.801 -6.009 1.00 0.00 H new ATOM 0 HD22 ASN A 24 109.784 6.764 -5.633 1.00 0.00 H new ATOM 417 N GLU A 25 106.191 8.246 -4.984 1.00 0.00 N ATOM 418 CA GLU A 25 105.041 7.599 -5.596 1.00 0.00 C ATOM 419 C GLU A 25 105.364 6.157 -5.999 1.00 0.00 C ATOM 420 O GLU A 25 104.470 5.319 -6.107 1.00 0.00 O ATOM 421 CB GLU A 25 104.549 8.438 -6.771 1.00 0.00 C ATOM 422 CG GLU A 25 105.532 8.516 -7.928 1.00 0.00 C ATOM 423 CD GLU A 25 105.178 7.571 -9.060 1.00 0.00 C ATOM 424 OE1 GLU A 25 105.156 6.344 -8.825 1.00 0.00 O ATOM 425 OE2 GLU A 25 104.926 8.058 -10.182 1.00 0.00 O ATOM 0 H GLU A 25 106.471 9.125 -5.420 1.00 0.00 H new ATOM 0 HA GLU A 25 104.233 7.535 -4.867 1.00 0.00 H new ATOM 0 HB2 GLU A 25 103.609 8.022 -7.133 1.00 0.00 H new ATOM 0 HB3 GLU A 25 104.336 9.448 -6.420 1.00 0.00 H new ATOM 0 HG2 GLU A 25 105.560 9.537 -8.308 1.00 0.00 H new ATOM 0 HG3 GLU A 25 106.533 8.283 -7.565 1.00 0.00 H new ATOM 432 N GLU A 26 106.650 5.860 -6.157 1.00 0.00 N ATOM 433 CA GLU A 26 107.093 4.503 -6.468 1.00 0.00 C ATOM 434 C GLU A 26 106.893 3.630 -5.226 1.00 0.00 C ATOM 435 O GLU A 26 106.580 2.431 -5.307 1.00 0.00 O ATOM 436 CB GLU A 26 108.563 4.498 -6.894 1.00 0.00 C ATOM 437 CG GLU A 26 108.828 5.276 -8.173 1.00 0.00 C ATOM 438 CD GLU A 26 109.708 4.519 -9.148 1.00 0.00 C ATOM 439 OE1 GLU A 26 110.876 4.243 -8.803 1.00 0.00 O ATOM 440 OE2 GLU A 26 109.228 4.202 -10.257 1.00 0.00 O ATOM 0 H GLU A 26 107.405 6.541 -6.075 1.00 0.00 H new ATOM 0 HA GLU A 26 106.507 4.108 -7.298 1.00 0.00 H new ATOM 0 HB2 GLU A 26 109.167 4.919 -6.090 1.00 0.00 H new ATOM 0 HB3 GLU A 26 108.889 3.467 -7.031 1.00 0.00 H new ATOM 0 HG2 GLU A 26 107.878 5.510 -8.654 1.00 0.00 H new ATOM 0 HG3 GLU A 26 109.302 6.225 -7.924 1.00 0.00 H new ATOM 447 N GLN A 27 106.968 4.295 -4.073 1.00 0.00 N ATOM 448 CA GLN A 27 106.708 3.653 -2.799 1.00 0.00 C ATOM 449 C GLN A 27 105.204 3.459 -2.685 1.00 0.00 C ATOM 450 O GLN A 27 104.728 2.443 -2.176 1.00 0.00 O ATOM 451 CB GLN A 27 107.244 4.485 -1.628 1.00 0.00 C ATOM 452 CG GLN A 27 108.669 4.127 -1.231 1.00 0.00 C ATOM 453 CD GLN A 27 108.785 3.709 0.223 1.00 0.00 C ATOM 454 OE1 GLN A 27 107.849 3.154 0.798 1.00 0.00 O ATOM 455 NE2 GLN A 27 109.939 3.974 0.826 1.00 0.00 N ATOM 0 H GLN A 27 107.209 5.284 -4.003 1.00 0.00 H new ATOM 0 HA GLN A 27 107.223 2.693 -2.754 1.00 0.00 H new ATOM 0 HB2 GLN A 27 107.204 5.541 -1.895 1.00 0.00 H new ATOM 0 HB3 GLN A 27 106.590 4.349 -0.767 1.00 0.00 H new ATOM 0 HG2 GLN A 27 109.026 3.317 -1.867 1.00 0.00 H new ATOM 0 HG3 GLN A 27 109.318 4.984 -1.411 1.00 0.00 H new ATOM 0 HE21 GLN A 27 110.689 4.436 0.312 1.00 0.00 H new ATOM 0 HE22 GLN A 27 110.075 3.716 1.803 1.00 0.00 H new ATOM 464 N ARG A 28 104.457 4.436 -3.218 1.00 0.00 N ATOM 465 CA ARG A 28 103.005 4.359 -3.229 1.00 0.00 C ATOM 466 C ARG A 28 102.597 3.109 -3.991 1.00 0.00 C ATOM 467 O ARG A 28 101.871 2.266 -3.469 1.00 0.00 O ATOM 468 CB ARG A 28 102.381 5.602 -3.879 1.00 0.00 C ATOM 469 CG ARG A 28 102.357 6.825 -2.974 1.00 0.00 C ATOM 470 CD ARG A 28 101.383 7.883 -3.481 1.00 0.00 C ATOM 471 NE ARG A 28 102.059 9.132 -3.827 1.00 0.00 N ATOM 472 CZ ARG A 28 102.194 9.594 -5.069 1.00 0.00 C ATOM 473 NH1 ARG A 28 101.711 8.914 -6.102 1.00 0.00 N ATOM 474 NH2 ARG A 28 102.817 10.746 -5.279 1.00 0.00 N ATOM 0 H ARG A 28 104.839 5.281 -3.643 1.00 0.00 H new ATOM 0 HA ARG A 28 102.643 4.314 -2.202 1.00 0.00 H new ATOM 0 HB2 ARG A 28 102.937 5.844 -4.785 1.00 0.00 H new ATOM 0 HB3 ARG A 28 101.361 5.367 -4.183 1.00 0.00 H new ATOM 0 HG2 ARG A 28 102.076 6.525 -1.965 1.00 0.00 H new ATOM 0 HG3 ARG A 28 103.358 7.252 -2.912 1.00 0.00 H new ATOM 0 HD2 ARG A 28 100.857 7.501 -4.356 1.00 0.00 H new ATOM 0 HD3 ARG A 28 100.630 8.078 -2.717 1.00 0.00 H new ATOM 0 HE ARG A 28 102.453 9.686 -3.067 1.00 0.00 H new ATOM 0 HH11 ARG A 28 101.230 8.027 -5.949 1.00 0.00 H new ATOM 0 HH12 ARG A 28 101.821 9.278 -7.048 1.00 0.00 H new ATOM 0 HH21 ARG A 28 103.191 11.275 -4.491 1.00 0.00 H new ATOM 0 HH22 ARG A 28 102.922 11.103 -6.229 1.00 0.00 H new ATOM 488 N ASN A 29 103.079 2.983 -5.234 1.00 0.00 N ATOM 489 CA ASN A 29 102.767 1.822 -6.058 1.00 0.00 C ATOM 490 C ASN A 29 103.007 0.542 -5.276 1.00 0.00 C ATOM 491 O ASN A 29 102.115 -0.301 -5.162 1.00 0.00 O ATOM 492 CB ASN A 29 103.623 1.823 -7.327 1.00 0.00 C ATOM 493 CG ASN A 29 103.014 0.984 -8.433 1.00 0.00 C ATOM 494 OD1 ASN A 29 101.813 1.058 -8.694 1.00 0.00 O ATOM 495 ND2 ASN A 29 103.840 0.179 -9.090 1.00 0.00 N ATOM 0 H ASN A 29 103.683 3.671 -5.684 1.00 0.00 H new ATOM 0 HA ASN A 29 101.716 1.873 -6.341 1.00 0.00 H new ATOM 0 HB2 ASN A 29 103.747 2.847 -7.678 1.00 0.00 H new ATOM 0 HB3 ASN A 29 104.617 1.444 -7.092 1.00 0.00 H new ATOM 0 HD21 ASN A 29 103.486 -0.410 -9.844 1.00 0.00 H new ATOM 0 HD22 ASN A 29 104.829 0.149 -8.841 1.00 0.00 H new ATOM 502 N GLY A 30 104.205 0.405 -4.709 1.00 0.00 N ATOM 503 CA GLY A 30 104.494 -0.780 -3.921 1.00 0.00 C ATOM 504 C GLY A 30 103.432 -1.008 -2.856 1.00 0.00 C ATOM 505 O GLY A 30 103.059 -2.149 -2.561 1.00 0.00 O ATOM 0 H GLY A 30 104.966 1.080 -4.779 1.00 0.00 H new ATOM 0 HA2 GLY A 30 104.549 -1.650 -4.575 1.00 0.00 H new ATOM 0 HA3 GLY A 30 105.470 -0.675 -3.448 1.00 0.00 H new ATOM 509 N PHE A 31 102.933 0.093 -2.294 1.00 0.00 N ATOM 510 CA PHE A 31 101.898 0.038 -1.266 1.00 0.00 C ATOM 511 C PHE A 31 100.567 -0.434 -1.851 1.00 0.00 C ATOM 512 O PHE A 31 99.776 -1.084 -1.168 1.00 0.00 O ATOM 513 CB PHE A 31 101.724 1.414 -0.609 1.00 0.00 C ATOM 514 CG PHE A 31 102.685 1.672 0.517 1.00 0.00 C ATOM 515 CD1 PHE A 31 102.651 0.892 1.659 1.00 0.00 C ATOM 516 CD2 PHE A 31 103.623 2.691 0.434 1.00 0.00 C ATOM 517 CE1 PHE A 31 103.532 1.118 2.699 1.00 0.00 C ATOM 518 CE2 PHE A 31 104.507 2.923 1.471 1.00 0.00 C ATOM 519 CZ PHE A 31 104.462 2.135 2.605 1.00 0.00 C ATOM 0 H PHE A 31 103.232 1.038 -2.536 1.00 0.00 H new ATOM 0 HA PHE A 31 102.214 -0.680 -0.509 1.00 0.00 H new ATOM 0 HB2 PHE A 31 101.850 2.187 -1.367 1.00 0.00 H new ATOM 0 HB3 PHE A 31 100.705 1.501 -0.232 1.00 0.00 H new ATOM 0 HD1 PHE A 31 101.926 0.096 1.739 1.00 0.00 H new ATOM 0 HD2 PHE A 31 103.663 3.310 -0.450 1.00 0.00 H new ATOM 0 HE1 PHE A 31 103.494 0.500 3.584 1.00 0.00 H new ATOM 0 HE2 PHE A 31 105.232 3.720 1.395 1.00 0.00 H new ATOM 0 HZ PHE A 31 105.152 2.314 3.416 1.00 0.00 H new ATOM 529 N ILE A 32 100.324 -0.103 -3.119 1.00 0.00 N ATOM 530 CA ILE A 32 99.083 -0.498 -3.788 1.00 0.00 C ATOM 531 C ILE A 32 99.035 -2.002 -4.005 1.00 0.00 C ATOM 532 O ILE A 32 98.020 -2.648 -3.746 1.00 0.00 O ATOM 533 CB ILE A 32 98.904 0.180 -5.164 1.00 0.00 C ATOM 534 CG1 ILE A 32 99.502 1.584 -5.176 1.00 0.00 C ATOM 535 CG2 ILE A 32 97.431 0.230 -5.539 1.00 0.00 C ATOM 536 CD1 ILE A 32 99.414 2.261 -6.526 1.00 0.00 C ATOM 0 H ILE A 32 100.966 0.435 -3.702 1.00 0.00 H new ATOM 0 HA ILE A 32 98.279 -0.176 -3.126 1.00 0.00 H new ATOM 0 HB ILE A 32 99.439 -0.417 -5.903 1.00 0.00 H new ATOM 0 HG12 ILE A 32 98.987 2.197 -4.436 1.00 0.00 H new ATOM 0 HG13 ILE A 32 100.547 1.529 -4.873 1.00 0.00 H new ATOM 0 HG21 ILE A 32 97.319 0.710 -6.511 1.00 0.00 H new ATOM 0 HG22 ILE A 32 97.033 -0.784 -5.587 1.00 0.00 H new ATOM 0 HG23 ILE A 32 96.883 0.799 -4.788 1.00 0.00 H new ATOM 0 HD11 ILE A 32 99.857 3.255 -6.464 1.00 0.00 H new ATOM 0 HD12 ILE A 32 99.953 1.669 -7.266 1.00 0.00 H new ATOM 0 HD13 ILE A 32 98.369 2.348 -6.822 1.00 0.00 H new ATOM 548 N GLN A 33 100.141 -2.552 -4.489 1.00 0.00 N ATOM 549 CA GLN A 33 100.223 -3.983 -4.749 1.00 0.00 C ATOM 550 C GLN A 33 100.090 -4.772 -3.452 1.00 0.00 C ATOM 551 O GLN A 33 99.282 -5.706 -3.358 1.00 0.00 O ATOM 552 CB GLN A 33 101.545 -4.329 -5.438 1.00 0.00 C ATOM 553 CG GLN A 33 101.873 -3.434 -6.623 1.00 0.00 C ATOM 554 CD GLN A 33 100.905 -3.610 -7.776 1.00 0.00 C ATOM 555 OE1 GLN A 33 99.748 -3.984 -7.582 1.00 0.00 O ATOM 556 NE2 GLN A 33 101.376 -3.340 -8.988 1.00 0.00 N ATOM 0 H GLN A 33 100.990 -2.031 -4.709 1.00 0.00 H new ATOM 0 HA GLN A 33 99.401 -4.255 -5.411 1.00 0.00 H new ATOM 0 HB2 GLN A 33 102.352 -4.261 -4.709 1.00 0.00 H new ATOM 0 HB3 GLN A 33 101.507 -5.364 -5.776 1.00 0.00 H new ATOM 0 HG2 GLN A 33 101.862 -2.393 -6.301 1.00 0.00 H new ATOM 0 HG3 GLN A 33 102.884 -3.650 -6.967 1.00 0.00 H new ATOM 0 HE21 GLN A 33 102.342 -3.033 -9.103 1.00 0.00 H new ATOM 0 HE22 GLN A 33 100.772 -3.440 -9.804 1.00 0.00 H new ATOM 565 N SER A 34 100.874 -4.381 -2.447 1.00 0.00 N ATOM 566 CA SER A 34 100.835 -5.047 -1.152 1.00 0.00 C ATOM 567 C SER A 34 99.463 -4.890 -0.507 1.00 0.00 C ATOM 568 O SER A 34 98.947 -5.823 0.108 1.00 0.00 O ATOM 569 CB SER A 34 101.917 -4.480 -0.230 1.00 0.00 C ATOM 570 OG SER A 34 102.156 -5.346 0.867 1.00 0.00 O ATOM 0 H SER A 34 101.539 -3.610 -2.507 1.00 0.00 H new ATOM 0 HA SER A 34 101.025 -6.109 -1.308 1.00 0.00 H new ATOM 0 HB2 SER A 34 102.840 -4.336 -0.792 1.00 0.00 H new ATOM 0 HB3 SER A 34 101.611 -3.500 0.136 1.00 0.00 H new ATOM 0 HG SER A 34 103.090 -5.262 1.153 1.00 0.00 H new ATOM 576 N LEU A 35 98.876 -3.706 -0.652 1.00 0.00 N ATOM 577 CA LEU A 35 97.561 -3.434 -0.082 1.00 0.00 C ATOM 578 C LEU A 35 96.464 -4.153 -0.857 1.00 0.00 C ATOM 579 O LEU A 35 95.591 -4.785 -0.263 1.00 0.00 O ATOM 580 CB LEU A 35 97.268 -1.930 -0.074 1.00 0.00 C ATOM 581 CG LEU A 35 95.790 -1.569 0.112 1.00 0.00 C ATOM 582 CD1 LEU A 35 95.255 -2.163 1.408 1.00 0.00 C ATOM 583 CD2 LEU A 35 95.595 -0.062 0.088 1.00 0.00 C ATOM 0 H LEU A 35 99.288 -2.922 -1.158 1.00 0.00 H new ATOM 0 HA LEU A 35 97.572 -3.804 0.943 1.00 0.00 H new ATOM 0 HB2 LEU A 35 97.845 -1.465 0.725 1.00 0.00 H new ATOM 0 HB3 LEU A 35 97.618 -1.500 -1.012 1.00 0.00 H new ATOM 0 HG LEU A 35 95.226 -1.995 -0.718 1.00 0.00 H new ATOM 0 HD11 LEU A 35 94.204 -1.897 1.524 1.00 0.00 H new ATOM 0 HD12 LEU A 35 95.353 -3.248 1.379 1.00 0.00 H new ATOM 0 HD13 LEU A 35 95.824 -1.770 2.251 1.00 0.00 H new ATOM 0 HD21 LEU A 35 94.538 0.170 0.222 1.00 0.00 H new ATOM 0 HD22 LEU A 35 96.171 0.392 0.894 1.00 0.00 H new ATOM 0 HD23 LEU A 35 95.935 0.334 -0.869 1.00 0.00 H new ATOM 595 N LYS A 36 96.491 -4.041 -2.184 1.00 0.00 N ATOM 596 CA LYS A 36 95.464 -4.673 -2.999 1.00 0.00 C ATOM 597 C LYS A 36 95.354 -6.154 -2.664 1.00 0.00 C ATOM 598 O LYS A 36 94.291 -6.622 -2.256 1.00 0.00 O ATOM 599 CB LYS A 36 95.776 -4.492 -4.487 1.00 0.00 C ATOM 600 CG LYS A 36 94.707 -5.057 -5.409 1.00 0.00 C ATOM 601 CD LYS A 36 93.466 -4.178 -5.431 1.00 0.00 C ATOM 602 CE LYS A 36 93.436 -3.286 -6.661 1.00 0.00 C ATOM 603 NZ LYS A 36 93.403 -4.078 -7.921 1.00 0.00 N ATOM 0 H LYS A 36 97.200 -3.528 -2.707 1.00 0.00 H new ATOM 0 HA LYS A 36 94.510 -4.194 -2.780 1.00 0.00 H new ATOM 0 HB2 LYS A 36 95.899 -3.429 -4.697 1.00 0.00 H new ATOM 0 HB3 LYS A 36 96.728 -4.974 -4.711 1.00 0.00 H new ATOM 0 HG2 LYS A 36 95.107 -5.148 -6.419 1.00 0.00 H new ATOM 0 HG3 LYS A 36 94.437 -6.061 -5.082 1.00 0.00 H new ATOM 0 HD2 LYS A 36 92.575 -4.805 -5.413 1.00 0.00 H new ATOM 0 HD3 LYS A 36 93.440 -3.561 -4.533 1.00 0.00 H new ATOM 0 HE2 LYS A 36 92.561 -2.637 -6.617 1.00 0.00 H new ATOM 0 HE3 LYS A 36 94.313 -2.639 -6.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 92.895 -3.543 -8.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 94.375 -4.264 -8.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 92.916 -4.981 -7.751 1.00 0.00 H new ATOM 617 N ASP A 37 96.438 -6.901 -2.856 1.00 0.00 N ATOM 618 CA ASP A 37 96.417 -8.335 -2.588 1.00 0.00 C ATOM 619 C ASP A 37 95.943 -8.658 -1.170 1.00 0.00 C ATOM 620 O ASP A 37 95.551 -9.791 -0.891 1.00 0.00 O ATOM 621 CB ASP A 37 97.807 -8.933 -2.816 1.00 0.00 C ATOM 622 CG ASP A 37 97.750 -10.274 -3.521 1.00 0.00 C ATOM 623 OD1 ASP A 37 97.380 -10.304 -4.713 1.00 0.00 O ATOM 624 OD2 ASP A 37 98.076 -11.295 -2.879 1.00 0.00 O ATOM 0 H ASP A 37 97.332 -6.542 -3.192 1.00 0.00 H new ATOM 0 HA ASP A 37 95.702 -8.779 -3.281 1.00 0.00 H new ATOM 0 HB2 ASP A 37 98.405 -8.240 -3.407 1.00 0.00 H new ATOM 0 HB3 ASP A 37 98.311 -9.051 -1.857 1.00 0.00 H new ATOM 629 N ASP A 38 95.983 -7.676 -0.270 1.00 0.00 N ATOM 630 CA ASP A 38 95.558 -7.908 1.107 1.00 0.00 C ATOM 631 C ASP A 38 94.879 -6.678 1.719 1.00 0.00 C ATOM 632 O ASP A 38 95.536 -5.680 2.012 1.00 0.00 O ATOM 633 CB ASP A 38 96.759 -8.309 1.962 1.00 0.00 C ATOM 634 CG ASP A 38 96.374 -9.228 3.105 1.00 0.00 C ATOM 635 OD1 ASP A 38 95.620 -8.784 3.997 1.00 0.00 O ATOM 636 OD2 ASP A 38 96.824 -10.393 3.108 1.00 0.00 O ATOM 0 H ASP A 38 96.300 -6.727 -0.466 1.00 0.00 H new ATOM 0 HA ASP A 38 94.826 -8.715 1.089 1.00 0.00 H new ATOM 0 HB2 ASP A 38 97.499 -8.805 1.334 1.00 0.00 H new ATOM 0 HB3 ASP A 38 97.231 -7.412 2.364 1.00 0.00 H new ATOM 641 N PRO A 39 93.550 -6.744 1.942 1.00 0.00 N ATOM 642 CA PRO A 39 92.789 -5.641 2.542 1.00 0.00 C ATOM 643 C PRO A 39 92.997 -5.560 4.051 1.00 0.00 C ATOM 644 O PRO A 39 92.885 -4.488 4.655 1.00 0.00 O ATOM 645 CB PRO A 39 91.341 -6.014 2.231 1.00 0.00 C ATOM 646 CG PRO A 39 91.344 -7.503 2.196 1.00 0.00 C ATOM 647 CD PRO A 39 92.686 -7.906 1.643 1.00 0.00 C ATOM 0 HA PRO A 39 93.092 -4.669 2.153 1.00 0.00 H new ATOM 0 HB2 PRO A 39 90.660 -5.635 2.993 1.00 0.00 H new ATOM 0 HB3 PRO A 39 91.018 -5.594 1.278 1.00 0.00 H new ATOM 0 HG2 PRO A 39 91.194 -7.916 3.193 1.00 0.00 H new ATOM 0 HG3 PRO A 39 90.535 -7.880 1.569 1.00 0.00 H new ATOM 0 HD2 PRO A 39 93.058 -8.814 2.117 1.00 0.00 H new ATOM 0 HD3 PRO A 39 92.635 -8.103 0.572 1.00 0.00 H new ATOM 655 N SER A 40 93.354 -6.696 4.642 1.00 0.00 N ATOM 656 CA SER A 40 93.628 -6.761 6.071 1.00 0.00 C ATOM 657 C SER A 40 94.952 -6.071 6.362 1.00 0.00 C ATOM 658 O SER A 40 95.251 -5.715 7.502 1.00 0.00 O ATOM 659 CB SER A 40 93.674 -8.214 6.544 1.00 0.00 C ATOM 660 OG SER A 40 94.139 -8.300 7.880 1.00 0.00 O ATOM 0 H SER A 40 93.460 -7.584 4.152 1.00 0.00 H new ATOM 0 HA SER A 40 92.828 -6.253 6.610 1.00 0.00 H new ATOM 0 HB2 SER A 40 92.680 -8.655 6.472 1.00 0.00 H new ATOM 0 HB3 SER A 40 94.327 -8.792 5.890 1.00 0.00 H new ATOM 0 HG SER A 40 94.158 -9.239 8.160 1.00 0.00 H new ATOM 666 N GLN A 41 95.736 -5.886 5.306 1.00 0.00 N ATOM 667 CA GLN A 41 97.029 -5.238 5.401 1.00 0.00 C ATOM 668 C GLN A 41 96.899 -3.726 5.226 1.00 0.00 C ATOM 669 O GLN A 41 97.856 -2.986 5.455 1.00 0.00 O ATOM 670 CB GLN A 41 97.960 -5.804 4.329 1.00 0.00 C ATOM 671 CG GLN A 41 98.329 -7.262 4.553 1.00 0.00 C ATOM 672 CD GLN A 41 99.422 -7.435 5.590 1.00 0.00 C ATOM 673 OE1 GLN A 41 100.597 -7.578 5.252 1.00 0.00 O ATOM 674 NE2 GLN A 41 99.039 -7.424 6.862 1.00 0.00 N ATOM 0 H GLN A 41 95.489 -6.183 4.362 1.00 0.00 H new ATOM 0 HA GLN A 41 97.442 -5.432 6.391 1.00 0.00 H new ATOM 0 HB2 GLN A 41 97.482 -5.704 3.355 1.00 0.00 H new ATOM 0 HB3 GLN A 41 98.872 -5.207 4.299 1.00 0.00 H new ATOM 0 HG2 GLN A 41 97.443 -7.813 4.869 1.00 0.00 H new ATOM 0 HG3 GLN A 41 98.656 -7.699 3.610 1.00 0.00 H new ATOM 0 HE21 GLN A 41 98.054 -7.303 7.097 1.00 0.00 H new ATOM 0 HE22 GLN A 41 99.730 -7.537 7.604 1.00 0.00 H new ATOM 683 N SER A 42 95.710 -3.268 4.821 1.00 0.00 N ATOM 684 CA SER A 42 95.475 -1.839 4.615 1.00 0.00 C ATOM 685 C SER A 42 96.030 -1.005 5.769 1.00 0.00 C ATOM 686 O SER A 42 96.393 0.155 5.585 1.00 0.00 O ATOM 687 CB SER A 42 93.981 -1.563 4.444 1.00 0.00 C ATOM 688 OG SER A 42 93.359 -1.317 5.694 1.00 0.00 O ATOM 0 H SER A 42 94.903 -3.862 4.631 1.00 0.00 H new ATOM 0 HA SER A 42 96.001 -1.548 3.706 1.00 0.00 H new ATOM 0 HB2 SER A 42 93.840 -0.703 3.789 1.00 0.00 H new ATOM 0 HB3 SER A 42 93.504 -2.415 3.959 1.00 0.00 H new ATOM 0 HG SER A 42 92.405 -1.142 5.556 1.00 0.00 H new ATOM 694 N ALA A 43 96.098 -1.600 6.955 1.00 0.00 N ATOM 695 CA ALA A 43 96.613 -0.903 8.127 1.00 0.00 C ATOM 696 C ALA A 43 98.137 -0.860 8.118 1.00 0.00 C ATOM 697 O ALA A 43 98.742 0.168 8.418 1.00 0.00 O ATOM 698 CB ALA A 43 96.115 -1.574 9.398 1.00 0.00 C ATOM 0 H ALA A 43 95.804 -2.561 7.130 1.00 0.00 H new ATOM 0 HA ALA A 43 96.246 0.123 8.097 1.00 0.00 H new ATOM 0 HB1 ALA A 43 96.506 -1.044 10.266 1.00 0.00 H new ATOM 0 HB2 ALA A 43 95.025 -1.550 9.419 1.00 0.00 H new ATOM 0 HB3 ALA A 43 96.456 -2.609 9.420 1.00 0.00 H new ATOM 704 N ASN A 44 98.748 -1.990 7.780 1.00 0.00 N ATOM 705 CA ASN A 44 100.202 -2.095 7.741 1.00 0.00 C ATOM 706 C ASN A 44 100.790 -1.258 6.610 1.00 0.00 C ATOM 707 O ASN A 44 101.829 -0.618 6.776 1.00 0.00 O ATOM 708 CB ASN A 44 100.619 -3.557 7.577 1.00 0.00 C ATOM 709 CG ASN A 44 102.069 -3.792 7.951 1.00 0.00 C ATOM 710 OD1 ASN A 44 102.383 -4.110 9.098 1.00 0.00 O ATOM 711 ND2 ASN A 44 102.963 -3.636 6.982 1.00 0.00 N ATOM 0 H ASN A 44 98.258 -2.848 7.528 1.00 0.00 H new ATOM 0 HA ASN A 44 100.591 -1.710 8.684 1.00 0.00 H new ATOM 0 HB2 ASN A 44 99.980 -4.185 8.198 1.00 0.00 H new ATOM 0 HB3 ASN A 44 100.459 -3.863 6.543 1.00 0.00 H new ATOM 0 HD21 ASN A 44 103.954 -3.781 7.174 1.00 0.00 H new ATOM 0 HD22 ASN A 44 102.659 -3.372 6.045 1.00 0.00 H new ATOM 718 N LEU A 45 100.121 -1.262 5.463 1.00 0.00 N ATOM 719 CA LEU A 45 100.583 -0.497 4.311 1.00 0.00 C ATOM 720 C LEU A 45 100.257 0.986 4.470 1.00 0.00 C ATOM 721 O LEU A 45 101.115 1.844 4.269 1.00 0.00 O ATOM 722 CB LEU A 45 99.957 -1.040 3.024 1.00 0.00 C ATOM 723 CG LEU A 45 100.549 -2.361 2.520 1.00 0.00 C ATOM 724 CD1 LEU A 45 102.022 -2.204 2.171 1.00 0.00 C ATOM 725 CD2 LEU A 45 100.366 -3.449 3.563 1.00 0.00 C ATOM 0 H LEU A 45 99.259 -1.785 5.306 1.00 0.00 H new ATOM 0 HA LEU A 45 101.666 -0.603 4.249 1.00 0.00 H new ATOM 0 HB2 LEU A 45 98.888 -1.178 3.188 1.00 0.00 H new ATOM 0 HB3 LEU A 45 100.065 -0.289 2.241 1.00 0.00 H new ATOM 0 HG LEU A 45 100.017 -2.647 1.613 1.00 0.00 H new ATOM 0 HD11 LEU A 45 102.415 -3.157 1.816 1.00 0.00 H new ATOM 0 HD12 LEU A 45 102.133 -1.452 1.390 1.00 0.00 H new ATOM 0 HD13 LEU A 45 102.574 -1.890 3.057 1.00 0.00 H new ATOM 0 HD21 LEU A 45 100.790 -4.382 3.193 1.00 0.00 H new ATOM 0 HD22 LEU A 45 100.873 -3.159 4.484 1.00 0.00 H new ATOM 0 HD23 LEU A 45 99.303 -3.587 3.762 1.00 0.00 H new ATOM 737 N LEU A 46 99.010 1.281 4.828 1.00 0.00 N ATOM 738 CA LEU A 46 98.575 2.662 5.009 1.00 0.00 C ATOM 739 C LEU A 46 99.368 3.348 6.115 1.00 0.00 C ATOM 740 O LEU A 46 99.680 4.534 6.020 1.00 0.00 O ATOM 741 CB LEU A 46 97.082 2.716 5.334 1.00 0.00 C ATOM 742 CG LEU A 46 96.486 4.124 5.406 1.00 0.00 C ATOM 743 CD1 LEU A 46 95.790 4.477 4.101 1.00 0.00 C ATOM 744 CD2 LEU A 46 95.520 4.237 6.576 1.00 0.00 C ATOM 0 H LEU A 46 98.285 0.584 4.998 1.00 0.00 H new ATOM 0 HA LEU A 46 98.757 3.192 4.074 1.00 0.00 H new ATOM 0 HB2 LEU A 46 96.540 2.147 4.579 1.00 0.00 H new ATOM 0 HB3 LEU A 46 96.915 2.218 6.289 1.00 0.00 H new ATOM 0 HG LEU A 46 97.299 4.833 5.564 1.00 0.00 H new ATOM 0 HD11 LEU A 46 95.373 5.481 4.171 1.00 0.00 H new ATOM 0 HD12 LEU A 46 96.510 4.440 3.283 1.00 0.00 H new ATOM 0 HD13 LEU A 46 94.988 3.763 3.912 1.00 0.00 H new ATOM 0 HD21 LEU A 46 95.107 5.245 6.611 1.00 0.00 H new ATOM 0 HD22 LEU A 46 94.711 3.517 6.451 1.00 0.00 H new ATOM 0 HD23 LEU A 46 96.049 4.030 7.506 1.00 0.00 H new ATOM 756 N ALA A 47 99.695 2.597 7.162 1.00 0.00 N ATOM 757 CA ALA A 47 100.455 3.142 8.281 1.00 0.00 C ATOM 758 C ALA A 47 101.911 3.367 7.892 1.00 0.00 C ATOM 759 O ALA A 47 102.483 4.421 8.169 1.00 0.00 O ATOM 760 CB ALA A 47 100.362 2.215 9.484 1.00 0.00 C ATOM 0 H ALA A 47 99.446 1.612 7.259 1.00 0.00 H new ATOM 0 HA ALA A 47 100.024 4.107 8.549 1.00 0.00 H new ATOM 0 HB1 ALA A 47 100.934 2.634 10.312 1.00 0.00 H new ATOM 0 HB2 ALA A 47 99.319 2.108 9.781 1.00 0.00 H new ATOM 0 HB3 ALA A 47 100.767 1.237 9.222 1.00 0.00 H new ATOM 766 N GLU A 48 102.505 2.370 7.243 1.00 0.00 N ATOM 767 CA GLU A 48 103.895 2.460 6.810 1.00 0.00 C ATOM 768 C GLU A 48 104.061 3.538 5.746 1.00 0.00 C ATOM 769 O GLU A 48 105.049 4.271 5.741 1.00 0.00 O ATOM 770 CB GLU A 48 104.369 1.114 6.257 1.00 0.00 C ATOM 771 CG GLU A 48 104.742 0.107 7.332 1.00 0.00 C ATOM 772 CD GLU A 48 106.220 -0.233 7.328 1.00 0.00 C ATOM 773 OE1 GLU A 48 106.737 -0.620 6.259 1.00 0.00 O ATOM 774 OE2 GLU A 48 106.859 -0.112 8.394 1.00 0.00 O ATOM 0 H GLU A 48 102.045 1.491 7.006 1.00 0.00 H new ATOM 0 HA GLU A 48 104.502 2.725 7.676 1.00 0.00 H new ATOM 0 HB2 GLU A 48 103.582 0.691 5.633 1.00 0.00 H new ATOM 0 HB3 GLU A 48 105.232 1.280 5.613 1.00 0.00 H new ATOM 0 HG2 GLU A 48 104.468 0.506 8.309 1.00 0.00 H new ATOM 0 HG3 GLU A 48 104.163 -0.805 7.186 1.00 0.00 H new ATOM 781 N ALA A 49 103.086 3.630 4.849 1.00 0.00 N ATOM 782 CA ALA A 49 103.122 4.618 3.779 1.00 0.00 C ATOM 783 C ALA A 49 102.952 6.028 4.331 1.00 0.00 C ATOM 784 O ALA A 49 103.641 6.958 3.909 1.00 0.00 O ATOM 785 CB ALA A 49 102.047 4.319 2.745 1.00 0.00 C ATOM 0 H ALA A 49 102.260 3.031 4.842 1.00 0.00 H new ATOM 0 HA ALA A 49 104.098 4.559 3.296 1.00 0.00 H new ATOM 0 HB1 ALA A 49 102.087 5.066 1.952 1.00 0.00 H new ATOM 0 HB2 ALA A 49 102.216 3.330 2.320 1.00 0.00 H new ATOM 0 HB3 ALA A 49 101.067 4.347 3.221 1.00 0.00 H new ATOM 791 N LYS A 50 102.031 6.183 5.276 1.00 0.00 N ATOM 792 CA LYS A 50 101.775 7.483 5.880 1.00 0.00 C ATOM 793 C LYS A 50 103.002 7.981 6.633 1.00 0.00 C ATOM 794 O LYS A 50 103.500 9.074 6.363 1.00 0.00 O ATOM 795 CB LYS A 50 100.573 7.410 6.824 1.00 0.00 C ATOM 796 CG LYS A 50 99.336 8.111 6.287 1.00 0.00 C ATOM 797 CD LYS A 50 99.345 9.591 6.631 1.00 0.00 C ATOM 798 CE LYS A 50 97.937 10.163 6.682 1.00 0.00 C ATOM 799 NZ LYS A 50 97.642 11.019 5.500 1.00 0.00 N ATOM 0 H LYS A 50 101.451 5.426 5.639 1.00 0.00 H new ATOM 0 HA LYS A 50 101.550 8.188 5.080 1.00 0.00 H new ATOM 0 HB2 LYS A 50 100.334 6.364 7.015 1.00 0.00 H new ATOM 0 HB3 LYS A 50 100.846 7.854 7.781 1.00 0.00 H new ATOM 0 HG2 LYS A 50 99.287 7.988 5.205 1.00 0.00 H new ATOM 0 HG3 LYS A 50 98.442 7.645 6.702 1.00 0.00 H new ATOM 0 HD2 LYS A 50 99.833 9.738 7.594 1.00 0.00 H new ATOM 0 HD3 LYS A 50 99.932 10.134 5.890 1.00 0.00 H new ATOM 0 HE2 LYS A 50 97.215 9.347 6.729 1.00 0.00 H new ATOM 0 HE3 LYS A 50 97.816 10.748 7.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 96.721 11.484 5.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 98.383 11.742 5.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 97.616 10.430 4.643 1.00 0.00 H new ATOM 813 N LYS A 51 103.485 7.186 7.584 1.00 0.00 N ATOM 814 CA LYS A 51 104.650 7.564 8.374 1.00 0.00 C ATOM 815 C LYS A 51 105.841 7.884 7.480 1.00 0.00 C ATOM 816 O LYS A 51 106.494 8.913 7.645 1.00 0.00 O ATOM 817 CB LYS A 51 105.015 6.440 9.344 1.00 0.00 C ATOM 818 CG LYS A 51 103.959 6.188 10.407 1.00 0.00 C ATOM 819 CD LYS A 51 104.569 5.614 11.674 1.00 0.00 C ATOM 820 CE LYS A 51 103.532 4.878 12.507 1.00 0.00 C ATOM 821 NZ LYS A 51 102.429 5.777 12.943 1.00 0.00 N ATOM 0 H LYS A 51 103.088 6.278 7.825 1.00 0.00 H new ATOM 0 HA LYS A 51 104.397 8.461 8.939 1.00 0.00 H new ATOM 0 HB2 LYS A 51 105.176 5.522 8.779 1.00 0.00 H new ATOM 0 HB3 LYS A 51 105.959 6.684 9.832 1.00 0.00 H new ATOM 0 HG2 LYS A 51 103.446 7.121 10.640 1.00 0.00 H new ATOM 0 HG3 LYS A 51 103.208 5.499 10.019 1.00 0.00 H new ATOM 0 HD2 LYS A 51 105.378 4.932 11.413 1.00 0.00 H new ATOM 0 HD3 LYS A 51 105.008 6.418 12.265 1.00 0.00 H new ATOM 0 HE2 LYS A 51 103.119 4.053 11.926 1.00 0.00 H new ATOM 0 HE3 LYS A 51 104.013 4.442 13.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 101.808 5.269 13.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 102.829 6.612 13.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 101.879 6.079 12.114 1.00 0.00 H new ATOM 835 N LEU A 52 106.123 6.997 6.534 1.00 0.00 N ATOM 836 CA LEU A 52 107.241 7.197 5.621 1.00 0.00 C ATOM 837 C LEU A 52 107.144 8.557 4.935 1.00 0.00 C ATOM 838 O LEU A 52 108.116 9.302 4.885 1.00 0.00 O ATOM 839 CB LEU A 52 107.284 6.081 4.574 1.00 0.00 C ATOM 840 CG LEU A 52 108.676 5.778 4.010 1.00 0.00 C ATOM 841 CD1 LEU A 52 108.949 4.281 4.030 1.00 0.00 C ATOM 842 CD2 LEU A 52 108.811 6.329 2.598 1.00 0.00 C ATOM 0 H LEU A 52 105.597 6.137 6.379 1.00 0.00 H new ATOM 0 HA LEU A 52 108.162 7.169 6.203 1.00 0.00 H new ATOM 0 HB2 LEU A 52 106.882 5.170 5.018 1.00 0.00 H new ATOM 0 HB3 LEU A 52 106.625 6.351 3.749 1.00 0.00 H new ATOM 0 HG LEU A 52 109.417 6.268 4.642 1.00 0.00 H new ATOM 0 HD11 LEU A 52 109.942 4.087 3.625 1.00 0.00 H new ATOM 0 HD12 LEU A 52 108.897 3.915 5.056 1.00 0.00 H new ATOM 0 HD13 LEU A 52 108.203 3.767 3.423 1.00 0.00 H new ATOM 0 HD21 LEU A 52 109.806 6.105 2.213 1.00 0.00 H new ATOM 0 HD22 LEU A 52 108.061 5.869 1.955 1.00 0.00 H new ATOM 0 HD23 LEU A 52 108.663 7.409 2.613 1.00 0.00 H new ATOM 854 N ASN A 53 105.964 8.869 4.409 1.00 0.00 N ATOM 855 CA ASN A 53 105.736 10.138 3.721 1.00 0.00 C ATOM 856 C ASN A 53 106.128 11.335 4.597 1.00 0.00 C ATOM 857 O ASN A 53 106.733 12.298 4.121 1.00 0.00 O ATOM 858 CB ASN A 53 104.262 10.221 3.276 1.00 0.00 C ATOM 859 CG ASN A 53 103.444 11.276 4.004 1.00 0.00 C ATOM 860 OD1 ASN A 53 103.417 11.325 5.233 1.00 0.00 O ATOM 861 ND2 ASN A 53 102.754 12.116 3.240 1.00 0.00 N ATOM 0 H ASN A 53 105.147 8.259 4.446 1.00 0.00 H new ATOM 0 HA ASN A 53 106.374 10.178 2.838 1.00 0.00 H new ATOM 0 HB2 ASN A 53 104.229 10.428 2.206 1.00 0.00 H new ATOM 0 HB3 ASN A 53 103.794 9.248 3.427 1.00 0.00 H new ATOM 0 HD21 ASN A 53 102.174 12.836 3.669 1.00 0.00 H new ATOM 0 HD22 ASN A 53 102.805 12.040 2.224 1.00 0.00 H new ATOM 868 N ASP A 54 105.784 11.262 5.877 1.00 0.00 N ATOM 869 CA ASP A 54 106.090 12.326 6.829 1.00 0.00 C ATOM 870 C ASP A 54 107.564 12.319 7.228 1.00 0.00 C ATOM 871 O ASP A 54 108.114 13.349 7.617 1.00 0.00 O ATOM 872 CB ASP A 54 105.187 12.235 8.068 1.00 0.00 C ATOM 873 CG ASP A 54 105.529 11.078 8.991 1.00 0.00 C ATOM 874 OD1 ASP A 54 106.729 10.801 9.190 1.00 0.00 O ATOM 875 OD2 ASP A 54 104.588 10.458 9.528 1.00 0.00 O ATOM 0 H ASP A 54 105.288 10.469 6.284 1.00 0.00 H new ATOM 0 HA ASP A 54 105.889 13.275 6.331 1.00 0.00 H new ATOM 0 HB2 ASP A 54 105.258 13.168 8.628 1.00 0.00 H new ATOM 0 HB3 ASP A 54 104.151 12.136 7.745 1.00 0.00 H new ATOM 880 N ALA A 55 108.199 11.156 7.124 1.00 0.00 N ATOM 881 CA ALA A 55 109.610 11.023 7.468 1.00 0.00 C ATOM 882 C ALA A 55 110.514 11.422 6.300 1.00 0.00 C ATOM 883 O ALA A 55 111.602 11.960 6.503 1.00 0.00 O ATOM 884 CB ALA A 55 109.912 9.597 7.906 1.00 0.00 C ATOM 0 H ALA A 55 107.759 10.293 6.805 1.00 0.00 H new ATOM 0 HA ALA A 55 109.817 11.703 8.295 1.00 0.00 H new ATOM 0 HB1 ALA A 55 110.968 9.510 8.160 1.00 0.00 H new ATOM 0 HB2 ALA A 55 109.307 9.349 8.778 1.00 0.00 H new ATOM 0 HB3 ALA A 55 109.677 8.909 7.094 1.00 0.00 H new