USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=4 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 22 ASN : amide:sc= -9.91! C(o=-28!,f=-46!) USER MOD Set 1.2: A 53 ASN : amide:sc= -18.3! C(o=-28!,f=-40!) USER MOD Single : A 11 GLN : amide:sc= -0.246 X(o=-0.25,f=0) USER MOD Single : A 12 ASN : amide:sc= -2.25! C(o=-2.2!,f=-4.7!) USER MOD Single : A 19 HIS : no HD1:sc= -0.0379 X(o=-0.038,f=0) USER MOD Single : A 24 ASN : amide:sc= -0.314 X(o=-0.31,f=0) USER MOD Single : A 27 GLN : amide:sc= -4.39! C(o=-4.4!,f=-7.4!) USER MOD Single : A 29 ASN : amide:sc= 0 K(o=0,f=-2.5!) USER MOD Single : A 33 GLN : amide:sc= -2.22 K(o=-2.2,f=-7.7!) USER MOD Single : A 34 SER OG : rot 169:sc= -0.181 USER MOD Single : A 36 LYS NZ :NH3+ 169:sc=-0.00898 (180deg=-0.224) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 SER OG : rot 180:sc=-0.00703 USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 181 N GLN A 11 89.650 0.978 2.205 1.00 0.00 N ATOM 182 CA GLN A 11 89.710 1.504 0.840 1.00 0.00 C ATOM 183 C GLN A 11 90.342 2.899 0.775 1.00 0.00 C ATOM 184 O GLN A 11 91.026 3.225 -0.195 1.00 0.00 O ATOM 185 CB GLN A 11 88.308 1.511 0.213 1.00 0.00 C ATOM 186 CG GLN A 11 87.605 2.860 0.256 1.00 0.00 C ATOM 187 CD GLN A 11 86.217 2.814 -0.354 1.00 0.00 C ATOM 188 OE1 GLN A 11 85.869 3.641 -1.196 1.00 0.00 O ATOM 189 NE2 GLN A 11 85.415 1.843 0.071 1.00 0.00 N ATOM 0 HA GLN A 11 90.356 0.841 0.265 1.00 0.00 H new ATOM 0 HB2 GLN A 11 88.386 1.189 -0.825 1.00 0.00 H new ATOM 0 HB3 GLN A 11 87.689 0.776 0.729 1.00 0.00 H new ATOM 0 HG2 GLN A 11 87.532 3.195 1.291 1.00 0.00 H new ATOM 0 HG3 GLN A 11 88.207 3.597 -0.276 1.00 0.00 H new ATOM 0 HE21 GLN A 11 85.745 1.179 0.771 1.00 0.00 H new ATOM 0 HE22 GLN A 11 84.469 1.762 -0.303 1.00 0.00 H new ATOM 198 N ASN A 12 90.115 3.720 1.797 1.00 0.00 N ATOM 199 CA ASN A 12 90.677 5.072 1.819 1.00 0.00 C ATOM 200 C ASN A 12 92.188 5.031 1.609 1.00 0.00 C ATOM 201 O ASN A 12 92.791 5.991 1.115 1.00 0.00 O ATOM 202 CB ASN A 12 90.338 5.778 3.142 1.00 0.00 C ATOM 203 CG ASN A 12 91.473 5.741 4.153 1.00 0.00 C ATOM 204 OD1 ASN A 12 91.741 4.708 4.765 1.00 0.00 O ATOM 205 ND2 ASN A 12 92.144 6.873 4.333 1.00 0.00 N ATOM 0 H ASN A 12 89.553 3.479 2.613 1.00 0.00 H new ATOM 0 HA ASN A 12 90.231 5.639 1.002 1.00 0.00 H new ATOM 0 HB2 ASN A 12 90.079 6.816 2.935 1.00 0.00 H new ATOM 0 HB3 ASN A 12 89.456 5.310 3.579 1.00 0.00 H new ATOM 0 HD21 ASN A 12 92.915 6.908 5.000 1.00 0.00 H new ATOM 0 HD22 ASN A 12 91.888 7.707 3.804 1.00 0.00 H new ATOM 212 N ALA A 13 92.793 3.910 1.990 1.00 0.00 N ATOM 213 CA ALA A 13 94.228 3.734 1.855 1.00 0.00 C ATOM 214 C ALA A 13 94.675 3.977 0.421 1.00 0.00 C ATOM 215 O ALA A 13 95.722 4.569 0.191 1.00 0.00 O ATOM 216 CB ALA A 13 94.634 2.341 2.310 1.00 0.00 C ATOM 0 H ALA A 13 92.307 3.110 2.395 1.00 0.00 H new ATOM 0 HA ALA A 13 94.722 4.468 2.491 1.00 0.00 H new ATOM 0 HB1 ALA A 13 95.712 2.223 2.203 1.00 0.00 H new ATOM 0 HB2 ALA A 13 94.356 2.204 3.355 1.00 0.00 H new ATOM 0 HB3 ALA A 13 94.125 1.596 1.698 1.00 0.00 H new ATOM 222 N PHE A 14 93.899 3.494 -0.542 1.00 0.00 N ATOM 223 CA PHE A 14 94.248 3.634 -1.952 1.00 0.00 C ATOM 224 C PHE A 14 94.516 5.081 -2.338 1.00 0.00 C ATOM 225 O PHE A 14 95.576 5.395 -2.867 1.00 0.00 O ATOM 226 CB PHE A 14 93.097 3.103 -2.802 1.00 0.00 C ATOM 227 CG PHE A 14 93.380 3.085 -4.279 1.00 0.00 C ATOM 228 CD1 PHE A 14 94.634 2.738 -4.759 1.00 0.00 C ATOM 229 CD2 PHE A 14 92.388 3.419 -5.189 1.00 0.00 C ATOM 230 CE1 PHE A 14 94.891 2.724 -6.117 1.00 0.00 C ATOM 231 CE2 PHE A 14 92.641 3.406 -6.548 1.00 0.00 C ATOM 232 CZ PHE A 14 93.894 3.059 -7.012 1.00 0.00 C ATOM 0 H PHE A 14 93.022 3.001 -0.373 1.00 0.00 H new ATOM 0 HA PHE A 14 95.162 3.067 -2.126 1.00 0.00 H new ATOM 0 HB2 PHE A 14 92.857 2.091 -2.477 1.00 0.00 H new ATOM 0 HB3 PHE A 14 92.213 3.714 -2.620 1.00 0.00 H new ATOM 0 HD1 PHE A 14 95.418 2.476 -4.064 1.00 0.00 H new ATOM 0 HD2 PHE A 14 91.406 3.692 -4.832 1.00 0.00 H new ATOM 0 HE1 PHE A 14 95.872 2.451 -6.478 1.00 0.00 H new ATOM 0 HE2 PHE A 14 91.859 3.667 -7.246 1.00 0.00 H new ATOM 0 HZ PHE A 14 94.094 3.050 -8.073 1.00 0.00 H new ATOM 242 N TRP A 15 93.553 5.950 -2.089 1.00 0.00 N ATOM 243 CA TRP A 15 93.705 7.366 -2.433 1.00 0.00 C ATOM 244 C TRP A 15 94.832 8.021 -1.632 1.00 0.00 C ATOM 245 O TRP A 15 95.772 8.571 -2.203 1.00 0.00 O ATOM 246 CB TRP A 15 92.398 8.117 -2.193 1.00 0.00 C ATOM 247 CG TRP A 15 91.541 8.225 -3.415 1.00 0.00 C ATOM 248 CD1 TRP A 15 90.947 7.200 -4.092 1.00 0.00 C ATOM 249 CD2 TRP A 15 91.182 9.426 -4.106 1.00 0.00 C ATOM 250 NE1 TRP A 15 90.240 7.691 -5.163 1.00 0.00 N ATOM 251 CE2 TRP A 15 90.369 9.055 -5.193 1.00 0.00 C ATOM 252 CE3 TRP A 15 91.469 10.780 -3.911 1.00 0.00 C ATOM 253 CZ2 TRP A 15 89.840 9.988 -6.080 1.00 0.00 C ATOM 254 CZ3 TRP A 15 90.944 11.706 -4.793 1.00 0.00 C ATOM 255 CH2 TRP A 15 90.137 11.306 -5.865 1.00 0.00 C ATOM 0 H TRP A 15 92.662 5.711 -1.654 1.00 0.00 H new ATOM 0 HA TRP A 15 93.963 7.420 -3.491 1.00 0.00 H new ATOM 0 HB2 TRP A 15 91.836 7.611 -1.408 1.00 0.00 H new ATOM 0 HB3 TRP A 15 92.625 9.119 -1.828 1.00 0.00 H new ATOM 0 HD1 TRP A 15 91.022 6.156 -3.825 1.00 0.00 H new ATOM 0 HE1 TRP A 15 89.706 7.131 -5.828 1.00 0.00 H new ATOM 0 HE3 TRP A 15 92.090 11.097 -3.086 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 89.218 9.683 -6.908 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 91.160 12.755 -4.653 1.00 0.00 H new ATOM 0 HH2 TRP A 15 89.741 12.054 -6.536 1.00 0.00 H new ATOM 266 N GLU A 16 94.731 7.958 -0.308 1.00 0.00 N ATOM 267 CA GLU A 16 95.741 8.543 0.581 1.00 0.00 C ATOM 268 C GLU A 16 97.139 7.984 0.294 1.00 0.00 C ATOM 269 O GLU A 16 98.142 8.677 0.464 1.00 0.00 O ATOM 270 CB GLU A 16 95.367 8.293 2.044 1.00 0.00 C ATOM 271 CG GLU A 16 94.252 9.197 2.548 1.00 0.00 C ATOM 272 CD GLU A 16 94.651 9.994 3.775 1.00 0.00 C ATOM 273 OE1 GLU A 16 94.952 9.371 4.815 1.00 0.00 O ATOM 274 OE2 GLU A 16 94.662 11.240 3.696 1.00 0.00 O ATOM 0 H GLU A 16 93.957 7.506 0.179 1.00 0.00 H new ATOM 0 HA GLU A 16 95.765 9.616 0.393 1.00 0.00 H new ATOM 0 HB2 GLU A 16 95.061 7.253 2.160 1.00 0.00 H new ATOM 0 HB3 GLU A 16 96.250 8.437 2.666 1.00 0.00 H new ATOM 0 HG2 GLU A 16 93.960 9.884 1.753 1.00 0.00 H new ATOM 0 HG3 GLU A 16 93.377 8.591 2.783 1.00 0.00 H new ATOM 281 N ILE A 17 97.161 6.762 -0.233 1.00 0.00 N ATOM 282 CA ILE A 17 98.406 6.107 -0.647 1.00 0.00 C ATOM 283 C ILE A 17 98.848 6.655 -1.999 1.00 0.00 C ATOM 284 O ILE A 17 100.008 7.000 -2.193 1.00 0.00 O ATOM 285 CB ILE A 17 98.271 4.566 -0.721 1.00 0.00 C ATOM 286 CG1 ILE A 17 98.265 3.970 0.689 1.00 0.00 C ATOM 287 CG2 ILE A 17 99.402 3.958 -1.542 1.00 0.00 C ATOM 288 CD1 ILE A 17 97.762 2.543 0.742 1.00 0.00 C ATOM 0 H ILE A 17 96.324 6.199 -0.386 1.00 0.00 H new ATOM 0 HA ILE A 17 99.157 6.327 0.112 1.00 0.00 H new ATOM 0 HB ILE A 17 97.327 4.330 -1.213 1.00 0.00 H new ATOM 0 HG12 ILE A 17 99.277 4.005 1.093 1.00 0.00 H new ATOM 0 HG13 ILE A 17 97.642 4.590 1.334 1.00 0.00 H new ATOM 0 HG21 ILE A 17 99.284 2.875 -1.578 1.00 0.00 H new ATOM 0 HG22 ILE A 17 99.374 4.360 -2.555 1.00 0.00 H new ATOM 0 HG23 ILE A 17 100.359 4.203 -1.081 1.00 0.00 H new ATOM 0 HD11 ILE A 17 97.786 2.187 1.772 1.00 0.00 H new ATOM 0 HD12 ILE A 17 96.739 2.504 0.368 1.00 0.00 H new ATOM 0 HD13 ILE A 17 98.399 1.910 0.124 1.00 0.00 H new ATOM 300 N LEU A 18 97.899 6.714 -2.929 1.00 0.00 N ATOM 301 CA LEU A 18 98.152 7.201 -4.280 1.00 0.00 C ATOM 302 C LEU A 18 98.506 8.675 -4.282 1.00 0.00 C ATOM 303 O LEU A 18 99.350 9.121 -5.059 1.00 0.00 O ATOM 304 CB LEU A 18 96.918 6.975 -5.161 1.00 0.00 C ATOM 305 CG LEU A 18 97.055 5.866 -6.204 1.00 0.00 C ATOM 306 CD1 LEU A 18 97.747 4.652 -5.607 1.00 0.00 C ATOM 307 CD2 LEU A 18 95.689 5.490 -6.759 1.00 0.00 C ATOM 0 H LEU A 18 96.934 6.426 -2.767 1.00 0.00 H new ATOM 0 HA LEU A 18 98.999 6.643 -4.679 1.00 0.00 H new ATOM 0 HB2 LEU A 18 96.070 6.743 -4.517 1.00 0.00 H new ATOM 0 HB3 LEU A 18 96.683 7.907 -5.675 1.00 0.00 H new ATOM 0 HG LEU A 18 97.669 6.236 -7.025 1.00 0.00 H new ATOM 0 HD11 LEU A 18 97.835 3.874 -6.365 1.00 0.00 H new ATOM 0 HD12 LEU A 18 98.741 4.934 -5.260 1.00 0.00 H new ATOM 0 HD13 LEU A 18 97.162 4.276 -4.767 1.00 0.00 H new ATOM 0 HD21 LEU A 18 95.803 4.699 -7.500 1.00 0.00 H new ATOM 0 HD22 LEU A 18 95.051 5.138 -5.948 1.00 0.00 H new ATOM 0 HD23 LEU A 18 95.233 6.363 -7.226 1.00 0.00 H new ATOM 319 N HIS A 19 97.858 9.431 -3.413 1.00 0.00 N ATOM 320 CA HIS A 19 98.116 10.851 -3.327 1.00 0.00 C ATOM 321 C HIS A 19 99.478 11.091 -2.700 1.00 0.00 C ATOM 322 O HIS A 19 100.315 11.781 -3.278 1.00 0.00 O ATOM 323 CB HIS A 19 97.020 11.552 -2.520 1.00 0.00 C ATOM 324 CG HIS A 19 96.406 12.715 -3.237 1.00 0.00 C ATOM 325 ND1 HIS A 19 95.379 12.583 -4.149 1.00 0.00 N ATOM 326 CD2 HIS A 19 96.684 14.038 -3.177 1.00 0.00 C ATOM 327 CE1 HIS A 19 95.054 13.774 -4.618 1.00 0.00 C ATOM 328 NE2 HIS A 19 95.831 14.674 -4.044 1.00 0.00 N ATOM 0 H HIS A 19 97.154 9.084 -2.762 1.00 0.00 H new ATOM 0 HA HIS A 19 98.113 11.270 -4.333 1.00 0.00 H new ATOM 0 HB2 HIS A 19 96.240 10.831 -2.278 1.00 0.00 H new ATOM 0 HB3 HIS A 19 97.439 11.897 -1.575 1.00 0.00 H new ATOM 0 HD2 HIS A 19 97.437 14.507 -2.561 1.00 0.00 H new ATOM 0 HE1 HIS A 19 94.284 13.977 -5.347 1.00 0.00 H new ATOM 0 HE2 HIS A 19 95.802 15.679 -4.217 1.00 0.00 H new ATOM 337 N LEU A 20 99.681 10.525 -1.503 1.00 0.00 N ATOM 338 CA LEU A 20 100.934 10.677 -0.756 1.00 0.00 C ATOM 339 C LEU A 20 101.886 11.685 -1.395 1.00 0.00 C ATOM 340 O LEU A 20 102.972 11.349 -1.889 1.00 0.00 O ATOM 341 CB LEU A 20 101.638 9.337 -0.560 1.00 0.00 C ATOM 342 CG LEU A 20 101.476 8.676 0.822 1.00 0.00 C ATOM 343 CD1 LEU A 20 100.993 9.617 1.917 1.00 0.00 C ATOM 344 CD2 LEU A 20 100.515 7.581 0.722 1.00 0.00 C ATOM 0 H LEU A 20 98.984 9.952 -1.028 1.00 0.00 H new ATOM 0 HA LEU A 20 100.652 11.070 0.221 1.00 0.00 H new ATOM 0 HB2 LEU A 20 101.270 8.643 -1.316 1.00 0.00 H new ATOM 0 HB3 LEU A 20 102.702 9.479 -0.749 1.00 0.00 H new ATOM 0 HG LEU A 20 102.472 8.336 1.104 1.00 0.00 H new ATOM 0 HD11 LEU A 20 100.907 9.069 2.855 1.00 0.00 H new ATOM 0 HD12 LEU A 20 101.706 10.432 2.037 1.00 0.00 H new ATOM 0 HD13 LEU A 20 100.019 10.024 1.644 1.00 0.00 H new ATOM 0 HD21 LEU A 20 100.397 7.110 1.698 1.00 0.00 H new ATOM 0 HD22 LEU A 20 99.553 7.970 0.388 1.00 0.00 H new ATOM 0 HD23 LEU A 20 100.876 6.844 0.005 1.00 0.00 H new ATOM 356 N PRO A 21 101.501 12.953 -1.363 1.00 0.00 N ATOM 357 CA PRO A 21 102.322 14.016 -1.909 1.00 0.00 C ATOM 358 C PRO A 21 103.619 14.100 -1.130 1.00 0.00 C ATOM 359 O PRO A 21 103.675 14.779 -0.109 1.00 0.00 O ATOM 360 CB PRO A 21 101.467 15.279 -1.712 1.00 0.00 C ATOM 361 CG PRO A 21 100.084 14.774 -1.453 1.00 0.00 C ATOM 362 CD PRO A 21 100.262 13.454 -0.762 1.00 0.00 C ATOM 0 HA PRO A 21 102.595 13.869 -2.954 1.00 0.00 H new ATOM 0 HB2 PRO A 21 101.832 15.876 -0.876 1.00 0.00 H new ATOM 0 HB3 PRO A 21 101.495 15.916 -2.596 1.00 0.00 H new ATOM 0 HG2 PRO A 21 99.522 15.470 -0.830 1.00 0.00 H new ATOM 0 HG3 PRO A 21 99.528 14.658 -2.383 1.00 0.00 H new ATOM 0 HD2 PRO A 21 100.351 13.569 0.318 1.00 0.00 H new ATOM 0 HD3 PRO A 21 99.422 12.783 -0.943 1.00 0.00 H new ATOM 370 N ASN A 22 104.664 13.427 -1.644 1.00 0.00 N ATOM 371 CA ASN A 22 106.007 13.432 -1.015 1.00 0.00 C ATOM 372 C ASN A 22 106.553 12.028 -0.830 1.00 0.00 C ATOM 373 O ASN A 22 107.713 11.848 -0.456 1.00 0.00 O ATOM 374 CB ASN A 22 106.029 14.123 0.354 1.00 0.00 C ATOM 375 CG ASN A 22 105.264 13.366 1.420 1.00 0.00 C ATOM 376 OD1 ASN A 22 105.431 12.158 1.571 1.00 0.00 O ATOM 377 ND2 ASN A 22 104.435 14.078 2.175 1.00 0.00 N ATOM 0 H ASN A 22 104.609 12.869 -2.496 1.00 0.00 H new ATOM 0 HA ASN A 22 106.632 13.994 -1.709 1.00 0.00 H new ATOM 0 HB2 ASN A 22 107.063 14.244 0.676 1.00 0.00 H new ATOM 0 HB3 ASN A 22 105.607 15.123 0.255 1.00 0.00 H new ATOM 0 HD21 ASN A 22 103.904 13.623 2.918 1.00 0.00 H new ATOM 0 HD22 ASN A 22 104.329 15.079 2.012 1.00 0.00 H new ATOM 384 N LEU A 23 105.732 11.040 -1.111 1.00 0.00 N ATOM 385 CA LEU A 23 106.163 9.666 -0.990 1.00 0.00 C ATOM 386 C LEU A 23 106.656 9.189 -2.328 1.00 0.00 C ATOM 387 O LEU A 23 106.008 9.432 -3.347 1.00 0.00 O ATOM 388 CB LEU A 23 105.029 8.760 -0.511 1.00 0.00 C ATOM 389 CG LEU A 23 105.429 7.299 -0.267 1.00 0.00 C ATOM 390 CD1 LEU A 23 105.680 7.043 1.209 1.00 0.00 C ATOM 391 CD2 LEU A 23 104.358 6.354 -0.786 1.00 0.00 C ATOM 0 H LEU A 23 104.768 11.161 -1.423 1.00 0.00 H new ATOM 0 HA LEU A 23 106.962 9.620 -0.250 1.00 0.00 H new ATOM 0 HB2 LEU A 23 104.622 9.169 0.414 1.00 0.00 H new ATOM 0 HB3 LEU A 23 104.228 8.784 -1.250 1.00 0.00 H new ATOM 0 HG LEU A 23 106.354 7.112 -0.812 1.00 0.00 H new ATOM 0 HD11 LEU A 23 105.962 6.000 1.355 1.00 0.00 H new ATOM 0 HD12 LEU A 23 106.486 7.689 1.558 1.00 0.00 H new ATOM 0 HD13 LEU A 23 104.773 7.256 1.775 1.00 0.00 H new ATOM 0 HD21 LEU A 23 104.662 5.323 -0.603 1.00 0.00 H new ATOM 0 HD22 LEU A 23 103.418 6.552 -0.271 1.00 0.00 H new ATOM 0 HD23 LEU A 23 104.225 6.508 -1.857 1.00 0.00 H new ATOM 403 N ASN A 24 107.774 8.476 -2.342 1.00 0.00 N ATOM 404 CA ASN A 24 108.270 7.946 -3.597 1.00 0.00 C ATOM 405 C ASN A 24 107.097 7.243 -4.254 1.00 0.00 C ATOM 406 O ASN A 24 106.583 6.271 -3.708 1.00 0.00 O ATOM 407 CB ASN A 24 109.426 6.972 -3.356 1.00 0.00 C ATOM 408 CG ASN A 24 110.771 7.575 -3.708 1.00 0.00 C ATOM 409 OD1 ASN A 24 111.461 8.127 -2.850 1.00 0.00 O ATOM 410 ND2 ASN A 24 111.152 7.473 -4.976 1.00 0.00 N ATOM 0 H ASN A 24 108.339 8.257 -1.521 1.00 0.00 H new ATOM 0 HA ASN A 24 108.659 8.740 -4.235 1.00 0.00 H new ATOM 0 HB2 ASN A 24 109.430 6.668 -2.309 1.00 0.00 H new ATOM 0 HB3 ASN A 24 109.268 6.071 -3.949 1.00 0.00 H new ATOM 0 HD21 ASN A 24 112.048 7.860 -5.272 1.00 0.00 H new ATOM 0 HD22 ASN A 24 110.549 7.007 -5.654 1.00 0.00 H new ATOM 417 N GLU A 25 106.623 7.746 -5.385 1.00 0.00 N ATOM 418 CA GLU A 25 105.467 7.149 -6.026 1.00 0.00 C ATOM 419 C GLU A 25 105.688 5.656 -6.281 1.00 0.00 C ATOM 420 O GLU A 25 104.740 4.870 -6.270 1.00 0.00 O ATOM 421 CB GLU A 25 105.132 7.934 -7.292 1.00 0.00 C ATOM 422 CG GLU A 25 104.097 7.263 -8.180 1.00 0.00 C ATOM 423 CD GLU A 25 103.580 8.184 -9.268 1.00 0.00 C ATOM 424 OE1 GLU A 25 104.408 8.725 -10.030 1.00 0.00 O ATOM 425 OE2 GLU A 25 102.347 8.365 -9.356 1.00 0.00 O ATOM 0 H GLU A 25 107.016 8.553 -5.869 1.00 0.00 H new ATOM 0 HA GLU A 25 104.603 7.208 -5.364 1.00 0.00 H new ATOM 0 HB2 GLU A 25 104.767 8.921 -7.009 1.00 0.00 H new ATOM 0 HB3 GLU A 25 106.046 8.084 -7.867 1.00 0.00 H new ATOM 0 HG2 GLU A 25 104.536 6.376 -8.637 1.00 0.00 H new ATOM 0 HG3 GLU A 25 103.261 6.925 -7.567 1.00 0.00 H new ATOM 432 N GLU A 26 106.950 5.264 -6.429 1.00 0.00 N ATOM 433 CA GLU A 26 107.302 3.854 -6.590 1.00 0.00 C ATOM 434 C GLU A 26 106.950 3.127 -5.290 1.00 0.00 C ATOM 435 O GLU A 26 106.569 1.953 -5.279 1.00 0.00 O ATOM 436 CB GLU A 26 108.792 3.696 -6.904 1.00 0.00 C ATOM 437 CG GLU A 26 109.706 4.214 -5.806 1.00 0.00 C ATOM 438 CD GLU A 26 111.167 3.913 -6.074 1.00 0.00 C ATOM 439 OE1 GLU A 26 111.770 4.601 -6.925 1.00 0.00 O ATOM 440 OE2 GLU A 26 111.710 2.988 -5.433 1.00 0.00 O ATOM 0 H GLU A 26 107.746 5.901 -6.441 1.00 0.00 H new ATOM 0 HA GLU A 26 106.746 3.427 -7.425 1.00 0.00 H new ATOM 0 HB2 GLU A 26 109.008 2.642 -7.077 1.00 0.00 H new ATOM 0 HB3 GLU A 26 109.017 4.224 -7.831 1.00 0.00 H new ATOM 0 HG2 GLU A 26 109.573 5.291 -5.706 1.00 0.00 H new ATOM 0 HG3 GLU A 26 109.415 3.767 -4.855 1.00 0.00 H new ATOM 447 N GLN A 27 106.988 3.907 -4.214 1.00 0.00 N ATOM 448 CA GLN A 27 106.590 3.448 -2.895 1.00 0.00 C ATOM 449 C GLN A 27 105.067 3.402 -2.859 1.00 0.00 C ATOM 450 O GLN A 27 104.460 2.466 -2.333 1.00 0.00 O ATOM 451 CB GLN A 27 107.134 4.378 -1.804 1.00 0.00 C ATOM 452 CG GLN A 27 107.993 3.668 -0.769 1.00 0.00 C ATOM 453 CD GLN A 27 107.215 2.647 0.038 1.00 0.00 C ATOM 454 OE1 GLN A 27 106.667 2.961 1.094 1.00 0.00 O ATOM 455 NE2 GLN A 27 107.167 1.415 -0.455 1.00 0.00 N ATOM 0 H GLN A 27 107.298 4.879 -4.237 1.00 0.00 H new ATOM 0 HA GLN A 27 107.001 2.457 -2.703 1.00 0.00 H new ATOM 0 HB2 GLN A 27 107.722 5.167 -2.272 1.00 0.00 H new ATOM 0 HB3 GLN A 27 106.297 4.861 -1.299 1.00 0.00 H new ATOM 0 HG2 GLN A 27 108.823 3.172 -1.271 1.00 0.00 H new ATOM 0 HG3 GLN A 27 108.425 4.406 -0.093 1.00 0.00 H new ATOM 0 HE21 GLN A 27 107.636 1.199 -1.335 1.00 0.00 H new ATOM 0 HE22 GLN A 27 106.661 0.685 0.046 1.00 0.00 H new ATOM 464 N ARG A 28 104.464 4.435 -3.457 1.00 0.00 N ATOM 465 CA ARG A 28 103.014 4.554 -3.544 1.00 0.00 C ATOM 466 C ARG A 28 102.435 3.384 -4.321 1.00 0.00 C ATOM 467 O ARG A 28 101.310 2.960 -4.064 1.00 0.00 O ATOM 468 CB ARG A 28 102.613 5.866 -4.233 1.00 0.00 C ATOM 469 CG ARG A 28 102.638 7.082 -3.319 1.00 0.00 C ATOM 470 CD ARG A 28 101.664 8.159 -3.781 1.00 0.00 C ATOM 471 NE ARG A 28 102.294 9.141 -4.661 1.00 0.00 N ATOM 472 CZ ARG A 28 102.201 9.126 -5.991 1.00 0.00 C ATOM 473 NH1 ARG A 28 101.525 8.166 -6.611 1.00 0.00 N ATOM 474 NH2 ARG A 28 102.789 10.076 -6.704 1.00 0.00 N ATOM 0 H ARG A 28 104.970 5.207 -3.891 1.00 0.00 H new ATOM 0 HA ARG A 28 102.617 4.551 -2.529 1.00 0.00 H new ATOM 0 HB2 ARG A 28 103.285 6.043 -5.073 1.00 0.00 H new ATOM 0 HB3 ARG A 28 101.610 5.755 -4.645 1.00 0.00 H new ATOM 0 HG2 ARG A 28 102.388 6.778 -2.303 1.00 0.00 H new ATOM 0 HG3 ARG A 28 103.647 7.493 -3.289 1.00 0.00 H new ATOM 0 HD2 ARG A 28 100.830 7.690 -4.303 1.00 0.00 H new ATOM 0 HD3 ARG A 28 101.250 8.668 -2.911 1.00 0.00 H new ATOM 0 HE ARG A 28 102.840 9.886 -4.230 1.00 0.00 H new ATOM 0 HH11 ARG A 28 101.071 7.431 -6.069 1.00 0.00 H new ATOM 0 HH12 ARG A 28 101.460 8.164 -7.629 1.00 0.00 H new ATOM 0 HH21 ARG A 28 103.311 10.816 -6.235 1.00 0.00 H new ATOM 0 HH22 ARG A 28 102.719 10.067 -7.722 1.00 0.00 H new ATOM 488 N ASN A 29 103.211 2.860 -5.272 1.00 0.00 N ATOM 489 CA ASN A 29 102.774 1.732 -6.085 1.00 0.00 C ATOM 490 C ASN A 29 102.897 0.430 -5.305 1.00 0.00 C ATOM 491 O ASN A 29 101.954 -0.366 -5.245 1.00 0.00 O ATOM 492 CB ASN A 29 103.608 1.650 -7.365 1.00 0.00 C ATOM 493 CG ASN A 29 103.103 0.585 -8.319 1.00 0.00 C ATOM 494 OD1 ASN A 29 101.896 0.409 -8.489 1.00 0.00 O ATOM 495 ND2 ASN A 29 104.027 -0.133 -8.947 1.00 0.00 N ATOM 0 H ASN A 29 104.146 3.202 -5.495 1.00 0.00 H new ATOM 0 HA ASN A 29 101.727 1.884 -6.349 1.00 0.00 H new ATOM 0 HB2 ASN A 29 103.595 2.618 -7.866 1.00 0.00 H new ATOM 0 HB3 ASN A 29 104.646 1.439 -7.106 1.00 0.00 H new ATOM 0 HD21 ASN A 29 103.747 -0.865 -9.601 1.00 0.00 H new ATOM 0 HD22 ASN A 29 105.016 0.047 -8.776 1.00 0.00 H new ATOM 502 N GLY A 30 104.060 0.221 -4.690 1.00 0.00 N ATOM 503 CA GLY A 30 104.267 -0.982 -3.907 1.00 0.00 C ATOM 504 C GLY A 30 103.196 -1.137 -2.848 1.00 0.00 C ATOM 505 O GLY A 30 102.786 -2.251 -2.515 1.00 0.00 O ATOM 0 H GLY A 30 104.855 0.859 -4.721 1.00 0.00 H new ATOM 0 HA2 GLY A 30 104.261 -1.852 -4.564 1.00 0.00 H new ATOM 0 HA3 GLY A 30 105.248 -0.946 -3.433 1.00 0.00 H new ATOM 509 N PHE A 31 102.733 -0.002 -2.333 1.00 0.00 N ATOM 510 CA PHE A 31 101.691 0.013 -1.320 1.00 0.00 C ATOM 511 C PHE A 31 100.366 -0.478 -1.908 1.00 0.00 C ATOM 512 O PHE A 31 99.552 -1.084 -1.210 1.00 0.00 O ATOM 513 CB PHE A 31 101.537 1.428 -0.738 1.00 0.00 C ATOM 514 CG PHE A 31 102.512 1.737 0.369 1.00 0.00 C ATOM 515 CD1 PHE A 31 102.832 0.771 1.307 1.00 0.00 C ATOM 516 CD2 PHE A 31 103.108 2.989 0.474 1.00 0.00 C ATOM 517 CE1 PHE A 31 103.724 1.038 2.326 1.00 0.00 C ATOM 518 CE2 PHE A 31 104.000 3.261 1.494 1.00 0.00 C ATOM 519 CZ PHE A 31 104.309 2.285 2.421 1.00 0.00 C ATOM 0 H PHE A 31 103.067 0.923 -2.605 1.00 0.00 H new ATOM 0 HA PHE A 31 101.977 -0.663 -0.514 1.00 0.00 H new ATOM 0 HB2 PHE A 31 101.667 2.157 -1.538 1.00 0.00 H new ATOM 0 HB3 PHE A 31 100.522 1.547 -0.360 1.00 0.00 H new ATOM 0 HD1 PHE A 31 102.377 -0.206 1.241 1.00 0.00 H new ATOM 0 HD2 PHE A 31 102.872 3.756 -0.248 1.00 0.00 H new ATOM 0 HE1 PHE A 31 103.964 0.272 3.048 1.00 0.00 H new ATOM 0 HE2 PHE A 31 104.456 4.237 1.566 1.00 0.00 H new ATOM 0 HZ PHE A 31 105.006 2.497 3.218 1.00 0.00 H new ATOM 529 N ILE A 32 100.163 -0.213 -3.199 1.00 0.00 N ATOM 530 CA ILE A 32 98.938 -0.625 -3.891 1.00 0.00 C ATOM 531 C ILE A 32 98.908 -2.131 -4.125 1.00 0.00 C ATOM 532 O ILE A 32 97.880 -2.777 -3.934 1.00 0.00 O ATOM 533 CB ILE A 32 98.769 0.065 -5.265 1.00 0.00 C ATOM 534 CG1 ILE A 32 99.405 1.454 -5.276 1.00 0.00 C ATOM 535 CG2 ILE A 32 97.295 0.153 -5.628 1.00 0.00 C ATOM 536 CD1 ILE A 32 99.303 2.148 -6.617 1.00 0.00 C ATOM 0 H ILE A 32 100.830 0.285 -3.788 1.00 0.00 H new ATOM 0 HA ILE A 32 98.122 -0.324 -3.233 1.00 0.00 H new ATOM 0 HB ILE A 32 99.284 -0.540 -6.011 1.00 0.00 H new ATOM 0 HG12 ILE A 32 98.925 2.072 -4.517 1.00 0.00 H new ATOM 0 HG13 ILE A 32 100.455 1.367 -4.998 1.00 0.00 H new ATOM 0 HG21 ILE A 32 97.187 0.640 -6.597 1.00 0.00 H new ATOM 0 HG22 ILE A 32 96.872 -0.850 -5.678 1.00 0.00 H new ATOM 0 HG23 ILE A 32 96.768 0.732 -4.870 1.00 0.00 H new ATOM 0 HD11 ILE A 32 99.774 3.129 -6.556 1.00 0.00 H new ATOM 0 HD12 ILE A 32 99.808 1.550 -7.376 1.00 0.00 H new ATOM 0 HD13 ILE A 32 98.254 2.266 -6.887 1.00 0.00 H new ATOM 548 N GLN A 33 100.036 -2.682 -4.553 1.00 0.00 N ATOM 549 CA GLN A 33 100.119 -4.115 -4.825 1.00 0.00 C ATOM 550 C GLN A 33 99.944 -4.924 -3.542 1.00 0.00 C ATOM 551 O GLN A 33 99.123 -5.851 -3.479 1.00 0.00 O ATOM 552 CB GLN A 33 101.460 -4.455 -5.478 1.00 0.00 C ATOM 553 CG GLN A 33 101.793 -3.586 -6.681 1.00 0.00 C ATOM 554 CD GLN A 33 100.854 -3.821 -7.847 1.00 0.00 C ATOM 555 OE1 GLN A 33 99.791 -4.421 -7.692 1.00 0.00 O ATOM 556 NE2 GLN A 33 101.244 -3.350 -9.026 1.00 0.00 N ATOM 0 H GLN A 33 100.900 -2.166 -4.719 1.00 0.00 H new ATOM 0 HA GLN A 33 99.313 -4.377 -5.510 1.00 0.00 H new ATOM 0 HB2 GLN A 33 102.252 -4.351 -4.736 1.00 0.00 H new ATOM 0 HB3 GLN A 33 101.448 -5.500 -5.788 1.00 0.00 H new ATOM 0 HG2 GLN A 33 101.749 -2.537 -6.390 1.00 0.00 H new ATOM 0 HG3 GLN A 33 102.817 -3.787 -6.997 1.00 0.00 H new ATOM 0 HE21 GLN A 33 102.134 -2.858 -9.110 1.00 0.00 H new ATOM 0 HE22 GLN A 33 100.654 -3.480 -9.848 1.00 0.00 H new ATOM 565 N SER A 34 100.706 -4.557 -2.516 1.00 0.00 N ATOM 566 CA SER A 34 100.634 -5.236 -1.230 1.00 0.00 C ATOM 567 C SER A 34 99.254 -5.061 -0.614 1.00 0.00 C ATOM 568 O SER A 34 98.705 -5.985 -0.015 1.00 0.00 O ATOM 569 CB SER A 34 101.702 -4.689 -0.281 1.00 0.00 C ATOM 570 OG SER A 34 101.668 -5.358 0.967 1.00 0.00 O ATOM 0 H SER A 34 101.380 -3.793 -2.552 1.00 0.00 H new ATOM 0 HA SER A 34 100.815 -6.299 -1.391 1.00 0.00 H new ATOM 0 HB2 SER A 34 102.687 -4.805 -0.732 1.00 0.00 H new ATOM 0 HB3 SER A 34 101.545 -3.621 -0.129 1.00 0.00 H new ATOM 0 HG SER A 34 102.463 -5.119 1.488 1.00 0.00 H new ATOM 576 N LEU A 35 98.703 -3.864 -0.768 1.00 0.00 N ATOM 577 CA LEU A 35 97.388 -3.555 -0.230 1.00 0.00 C ATOM 578 C LEU A 35 96.282 -4.223 -1.040 1.00 0.00 C ATOM 579 O LEU A 35 95.365 -4.811 -0.471 1.00 0.00 O ATOM 580 CB LEU A 35 97.166 -2.039 -0.201 1.00 0.00 C ATOM 581 CG LEU A 35 95.732 -1.594 0.106 1.00 0.00 C ATOM 582 CD1 LEU A 35 95.133 -2.443 1.218 1.00 0.00 C ATOM 583 CD2 LEU A 35 95.700 -0.119 0.481 1.00 0.00 C ATOM 0 H LEU A 35 99.149 -3.091 -1.262 1.00 0.00 H new ATOM 0 HA LEU A 35 97.348 -3.945 0.787 1.00 0.00 H new ATOM 0 HB2 LEU A 35 97.831 -1.605 0.545 1.00 0.00 H new ATOM 0 HB3 LEU A 35 97.458 -1.627 -1.167 1.00 0.00 H new ATOM 0 HG LEU A 35 95.130 -1.734 -0.792 1.00 0.00 H new ATOM 0 HD11 LEU A 35 94.115 -2.111 1.421 1.00 0.00 H new ATOM 0 HD12 LEU A 35 95.119 -3.489 0.910 1.00 0.00 H new ATOM 0 HD13 LEU A 35 95.735 -2.338 2.120 1.00 0.00 H new ATOM 0 HD21 LEU A 35 94.674 0.180 0.696 1.00 0.00 H new ATOM 0 HD22 LEU A 35 96.318 0.046 1.364 1.00 0.00 H new ATOM 0 HD23 LEU A 35 96.085 0.475 -0.347 1.00 0.00 H new ATOM 595 N LYS A 36 96.351 -4.120 -2.368 1.00 0.00 N ATOM 596 CA LYS A 36 95.316 -4.709 -3.209 1.00 0.00 C ATOM 597 C LYS A 36 95.156 -6.202 -2.924 1.00 0.00 C ATOM 598 O LYS A 36 94.064 -6.643 -2.565 1.00 0.00 O ATOM 599 CB LYS A 36 95.586 -4.444 -4.703 1.00 0.00 C ATOM 600 CG LYS A 36 96.566 -5.403 -5.363 1.00 0.00 C ATOM 601 CD LYS A 36 96.749 -5.081 -6.839 1.00 0.00 C ATOM 602 CE LYS A 36 95.924 -6.008 -7.718 1.00 0.00 C ATOM 603 NZ LYS A 36 94.468 -5.709 -7.632 1.00 0.00 N ATOM 0 H LYS A 36 97.098 -3.644 -2.874 1.00 0.00 H new ATOM 0 HA LYS A 36 94.372 -4.224 -2.960 1.00 0.00 H new ATOM 0 HB2 LYS A 36 94.639 -4.490 -5.241 1.00 0.00 H new ATOM 0 HB3 LYS A 36 95.966 -3.428 -4.813 1.00 0.00 H new ATOM 0 HG2 LYS A 36 97.529 -5.348 -4.855 1.00 0.00 H new ATOM 0 HG3 LYS A 36 96.206 -6.426 -5.254 1.00 0.00 H new ATOM 0 HD2 LYS A 36 96.459 -4.047 -7.026 1.00 0.00 H new ATOM 0 HD3 LYS A 36 97.803 -5.169 -7.104 1.00 0.00 H new ATOM 0 HE2 LYS A 36 96.253 -5.914 -8.753 1.00 0.00 H new ATOM 0 HE3 LYS A 36 96.100 -7.042 -7.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 93.962 -6.230 -8.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 94.108 -6.000 -6.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 94.315 -4.688 -7.759 1.00 0.00 H new ATOM 617 N ASP A 37 96.218 -6.993 -3.090 1.00 0.00 N ATOM 618 CA ASP A 37 96.117 -8.430 -2.849 1.00 0.00 C ATOM 619 C ASP A 37 95.740 -8.730 -1.401 1.00 0.00 C ATOM 620 O ASP A 37 94.833 -9.518 -1.135 1.00 0.00 O ATOM 621 CB ASP A 37 97.441 -9.114 -3.195 1.00 0.00 C ATOM 622 CG ASP A 37 97.364 -10.624 -3.072 1.00 0.00 C ATOM 623 OD1 ASP A 37 96.538 -11.236 -3.781 1.00 0.00 O ATOM 624 OD2 ASP A 37 98.131 -11.194 -2.268 1.00 0.00 O ATOM 0 H ASP A 37 97.140 -6.670 -3.384 1.00 0.00 H new ATOM 0 HA ASP A 37 95.327 -8.821 -3.490 1.00 0.00 H new ATOM 0 HB2 ASP A 37 97.728 -8.850 -4.213 1.00 0.00 H new ATOM 0 HB3 ASP A 37 98.224 -8.738 -2.536 1.00 0.00 H new ATOM 629 N ASP A 38 96.451 -8.105 -0.471 1.00 0.00 N ATOM 630 CA ASP A 38 96.200 -8.316 0.951 1.00 0.00 C ATOM 631 C ASP A 38 95.323 -7.207 1.537 1.00 0.00 C ATOM 632 O ASP A 38 95.790 -6.090 1.758 1.00 0.00 O ATOM 633 CB ASP A 38 97.523 -8.393 1.713 1.00 0.00 C ATOM 634 CG ASP A 38 97.606 -9.617 2.605 1.00 0.00 C ATOM 635 OD1 ASP A 38 96.994 -9.601 3.694 1.00 0.00 O ATOM 636 OD2 ASP A 38 98.283 -10.592 2.215 1.00 0.00 O ATOM 0 H ASP A 38 97.205 -7.449 -0.674 1.00 0.00 H new ATOM 0 HA ASP A 38 95.665 -9.260 1.058 1.00 0.00 H new ATOM 0 HB2 ASP A 38 98.349 -8.409 1.001 1.00 0.00 H new ATOM 0 HB3 ASP A 38 97.642 -7.496 2.320 1.00 0.00 H new ATOM 641 N PRO A 39 94.036 -7.504 1.804 1.00 0.00 N ATOM 642 CA PRO A 39 93.103 -6.531 2.371 1.00 0.00 C ATOM 643 C PRO A 39 93.246 -6.409 3.880 1.00 0.00 C ATOM 644 O PRO A 39 93.002 -5.345 4.456 1.00 0.00 O ATOM 645 CB PRO A 39 91.743 -7.113 2.002 1.00 0.00 C ATOM 646 CG PRO A 39 91.960 -8.587 2.010 1.00 0.00 C ATOM 647 CD PRO A 39 93.388 -8.812 1.580 1.00 0.00 C ATOM 0 HA PRO A 39 93.270 -5.522 1.993 1.00 0.00 H new ATOM 0 HB2 PRO A 39 90.977 -6.820 2.720 1.00 0.00 H new ATOM 0 HB3 PRO A 39 91.413 -6.765 1.023 1.00 0.00 H new ATOM 0 HG2 PRO A 39 91.784 -9.000 3.004 1.00 0.00 H new ATOM 0 HG3 PRO A 39 91.267 -9.085 1.331 1.00 0.00 H new ATOM 0 HD2 PRO A 39 93.863 -9.599 2.166 1.00 0.00 H new ATOM 0 HD3 PRO A 39 93.448 -9.114 0.534 1.00 0.00 H new ATOM 655 N SER A 40 93.684 -7.491 4.512 1.00 0.00 N ATOM 656 CA SER A 40 93.899 -7.488 5.950 1.00 0.00 C ATOM 657 C SER A 40 95.124 -6.642 6.283 1.00 0.00 C ATOM 658 O SER A 40 95.368 -6.305 7.442 1.00 0.00 O ATOM 659 CB SER A 40 94.082 -8.916 6.467 1.00 0.00 C ATOM 660 OG SER A 40 92.922 -9.696 6.231 1.00 0.00 O ATOM 0 H SER A 40 93.896 -8.377 4.052 1.00 0.00 H new ATOM 0 HA SER A 40 93.025 -7.058 6.438 1.00 0.00 H new ATOM 0 HB2 SER A 40 94.940 -9.377 5.977 1.00 0.00 H new ATOM 0 HB3 SER A 40 94.299 -8.895 7.535 1.00 0.00 H new ATOM 0 HG SER A 40 93.065 -10.605 6.569 1.00 0.00 H new ATOM 666 N GLN A 41 95.888 -6.299 5.246 1.00 0.00 N ATOM 667 CA GLN A 41 97.087 -5.491 5.398 1.00 0.00 C ATOM 668 C GLN A 41 96.794 -4.008 5.184 1.00 0.00 C ATOM 669 O GLN A 41 97.671 -3.172 5.381 1.00 0.00 O ATOM 670 CB GLN A 41 98.150 -5.933 4.395 1.00 0.00 C ATOM 671 CG GLN A 41 98.755 -7.296 4.693 1.00 0.00 C ATOM 672 CD GLN A 41 100.132 -7.196 5.320 1.00 0.00 C ATOM 673 OE1 GLN A 41 100.272 -7.186 6.543 1.00 0.00 O ATOM 674 NE2 GLN A 41 101.160 -7.120 4.482 1.00 0.00 N ATOM 0 H GLN A 41 95.691 -6.574 4.284 1.00 0.00 H new ATOM 0 HA GLN A 41 97.449 -5.633 6.416 1.00 0.00 H new ATOM 0 HB2 GLN A 41 97.708 -5.953 3.399 1.00 0.00 H new ATOM 0 HB3 GLN A 41 98.947 -5.190 4.375 1.00 0.00 H new ATOM 0 HG2 GLN A 41 98.093 -7.845 5.363 1.00 0.00 H new ATOM 0 HG3 GLN A 41 98.821 -7.870 3.769 1.00 0.00 H new ATOM 0 HE21 GLN A 41 100.999 -7.132 3.475 1.00 0.00 H new ATOM 0 HE22 GLN A 41 102.110 -7.050 4.846 1.00 0.00 H new ATOM 683 N SER A 42 95.570 -3.680 4.760 1.00 0.00 N ATOM 684 CA SER A 42 95.203 -2.285 4.512 1.00 0.00 C ATOM 685 C SER A 42 95.744 -1.361 5.598 1.00 0.00 C ATOM 686 O SER A 42 96.221 -0.269 5.305 1.00 0.00 O ATOM 687 CB SER A 42 93.687 -2.128 4.425 1.00 0.00 C ATOM 688 OG SER A 42 93.336 -1.036 3.592 1.00 0.00 O ATOM 0 H SER A 42 94.825 -4.354 4.583 1.00 0.00 H new ATOM 0 HA SER A 42 95.651 -2.003 3.559 1.00 0.00 H new ATOM 0 HB2 SER A 42 93.245 -3.045 4.035 1.00 0.00 H new ATOM 0 HB3 SER A 42 93.276 -1.976 5.423 1.00 0.00 H new ATOM 0 HG SER A 42 92.360 -0.957 3.551 1.00 0.00 H new ATOM 694 N ALA A 43 95.675 -1.807 6.849 1.00 0.00 N ATOM 695 CA ALA A 43 96.164 -1.011 7.969 1.00 0.00 C ATOM 696 C ALA A 43 97.687 -0.947 7.970 1.00 0.00 C ATOM 697 O ALA A 43 98.273 0.107 8.217 1.00 0.00 O ATOM 698 CB ALA A 43 95.654 -1.579 9.285 1.00 0.00 C ATOM 0 H ALA A 43 95.286 -2.713 7.112 1.00 0.00 H new ATOM 0 HA ALA A 43 95.784 0.004 7.856 1.00 0.00 H new ATOM 0 HB1 ALA A 43 96.027 -0.974 10.111 1.00 0.00 H new ATOM 0 HB2 ALA A 43 94.564 -1.566 9.289 1.00 0.00 H new ATOM 0 HB3 ALA A 43 96.005 -2.605 9.399 1.00 0.00 H new ATOM 704 N ASN A 44 98.321 -2.079 7.682 1.00 0.00 N ATOM 705 CA ASN A 44 99.776 -2.152 7.638 1.00 0.00 C ATOM 706 C ASN A 44 100.319 -1.249 6.538 1.00 0.00 C ATOM 707 O ASN A 44 101.330 -0.571 6.719 1.00 0.00 O ATOM 708 CB ASN A 44 100.232 -3.595 7.407 1.00 0.00 C ATOM 709 CG ASN A 44 101.381 -3.991 8.315 1.00 0.00 C ATOM 710 OD1 ASN A 44 102.539 -4.005 7.899 1.00 0.00 O ATOM 711 ND2 ASN A 44 101.063 -4.316 9.562 1.00 0.00 N ATOM 0 H ASN A 44 97.849 -2.959 7.475 1.00 0.00 H new ATOM 0 HA ASN A 44 100.167 -1.811 8.597 1.00 0.00 H new ATOM 0 HB2 ASN A 44 99.392 -4.270 7.573 1.00 0.00 H new ATOM 0 HB3 ASN A 44 100.536 -3.715 6.367 1.00 0.00 H new ATOM 0 HD21 ASN A 44 101.793 -4.592 10.219 1.00 0.00 H new ATOM 0 HD22 ASN A 44 100.089 -4.290 9.863 1.00 0.00 H new ATOM 718 N LEU A 45 99.635 -1.237 5.398 1.00 0.00 N ATOM 719 CA LEU A 45 100.048 -0.407 4.276 1.00 0.00 C ATOM 720 C LEU A 45 99.701 1.058 4.539 1.00 0.00 C ATOM 721 O LEU A 45 100.488 1.954 4.234 1.00 0.00 O ATOM 722 CB LEU A 45 99.380 -0.876 2.979 1.00 0.00 C ATOM 723 CG LEU A 45 99.909 -2.189 2.394 1.00 0.00 C ATOM 724 CD1 LEU A 45 101.426 -2.166 2.265 1.00 0.00 C ATOM 725 CD2 LEU A 45 99.464 -3.361 3.244 1.00 0.00 C ATOM 0 H LEU A 45 98.796 -1.791 5.229 1.00 0.00 H new ATOM 0 HA LEU A 45 101.128 -0.501 4.166 1.00 0.00 H new ATOM 0 HB2 LEU A 45 98.311 -0.986 3.162 1.00 0.00 H new ATOM 0 HB3 LEU A 45 99.496 -0.093 2.229 1.00 0.00 H new ATOM 0 HG LEU A 45 99.493 -2.304 1.393 1.00 0.00 H new ATOM 0 HD11 LEU A 45 101.770 -3.112 1.847 1.00 0.00 H new ATOM 0 HD12 LEU A 45 101.723 -1.349 1.607 1.00 0.00 H new ATOM 0 HD13 LEU A 45 101.873 -2.020 3.249 1.00 0.00 H new ATOM 0 HD21 LEU A 45 99.847 -4.287 2.816 1.00 0.00 H new ATOM 0 HD22 LEU A 45 99.849 -3.243 4.257 1.00 0.00 H new ATOM 0 HD23 LEU A 45 98.375 -3.398 3.272 1.00 0.00 H new ATOM 737 N LEU A 46 98.520 1.294 5.111 1.00 0.00 N ATOM 738 CA LEU A 46 98.077 2.652 5.418 1.00 0.00 C ATOM 739 C LEU A 46 99.077 3.346 6.336 1.00 0.00 C ATOM 740 O LEU A 46 99.546 4.446 6.043 1.00 0.00 O ATOM 741 CB LEU A 46 96.691 2.632 6.077 1.00 0.00 C ATOM 742 CG LEU A 46 95.669 3.594 5.471 1.00 0.00 C ATOM 743 CD1 LEU A 46 94.256 3.089 5.721 1.00 0.00 C ATOM 744 CD2 LEU A 46 95.850 4.989 6.050 1.00 0.00 C ATOM 0 H LEU A 46 97.856 0.565 5.370 1.00 0.00 H new ATOM 0 HA LEU A 46 98.013 3.207 4.482 1.00 0.00 H new ATOM 0 HB2 LEU A 46 96.293 1.619 6.018 1.00 0.00 H new ATOM 0 HB3 LEU A 46 96.806 2.868 7.135 1.00 0.00 H new ATOM 0 HG LEU A 46 95.831 3.645 4.394 1.00 0.00 H new ATOM 0 HD11 LEU A 46 93.539 3.784 5.284 1.00 0.00 H new ATOM 0 HD12 LEU A 46 94.134 2.107 5.264 1.00 0.00 H new ATOM 0 HD13 LEU A 46 94.081 3.014 6.794 1.00 0.00 H new ATOM 0 HD21 LEU A 46 95.116 5.664 5.610 1.00 0.00 H new ATOM 0 HD22 LEU A 46 95.710 4.955 7.130 1.00 0.00 H new ATOM 0 HD23 LEU A 46 96.854 5.349 5.825 1.00 0.00 H new ATOM 756 N ALA A 47 99.401 2.689 7.446 1.00 0.00 N ATOM 757 CA ALA A 47 100.350 3.235 8.408 1.00 0.00 C ATOM 758 C ALA A 47 101.702 3.486 7.754 1.00 0.00 C ATOM 759 O ALA A 47 102.278 4.561 7.892 1.00 0.00 O ATOM 760 CB ALA A 47 100.499 2.296 9.595 1.00 0.00 C ATOM 0 H ALA A 47 99.020 1.778 7.701 1.00 0.00 H new ATOM 0 HA ALA A 47 99.964 4.190 8.765 1.00 0.00 H new ATOM 0 HB1 ALA A 47 101.211 2.717 10.305 1.00 0.00 H new ATOM 0 HB2 ALA A 47 99.532 2.169 10.082 1.00 0.00 H new ATOM 0 HB3 ALA A 47 100.861 1.328 9.250 1.00 0.00 H new ATOM 766 N GLU A 48 102.207 2.481 7.049 1.00 0.00 N ATOM 767 CA GLU A 48 103.499 2.589 6.383 1.00 0.00 C ATOM 768 C GLU A 48 103.546 3.794 5.443 1.00 0.00 C ATOM 769 O GLU A 48 104.558 4.490 5.367 1.00 0.00 O ATOM 770 CB GLU A 48 103.793 1.307 5.600 1.00 0.00 C ATOM 771 CG GLU A 48 104.199 0.136 6.481 1.00 0.00 C ATOM 772 CD GLU A 48 105.609 -0.345 6.199 1.00 0.00 C ATOM 773 OE1 GLU A 48 105.816 -0.995 5.153 1.00 0.00 O ATOM 774 OE2 GLU A 48 106.506 -0.072 7.024 1.00 0.00 O ATOM 0 H GLU A 48 101.742 1.582 6.924 1.00 0.00 H new ATOM 0 HA GLU A 48 104.260 2.731 7.151 1.00 0.00 H new ATOM 0 HB2 GLU A 48 102.908 1.030 5.027 1.00 0.00 H new ATOM 0 HB3 GLU A 48 104.589 1.504 4.882 1.00 0.00 H new ATOM 0 HG2 GLU A 48 104.122 0.430 7.528 1.00 0.00 H new ATOM 0 HG3 GLU A 48 103.501 -0.687 6.329 1.00 0.00 H new ATOM 781 N ALA A 49 102.453 4.033 4.725 1.00 0.00 N ATOM 782 CA ALA A 49 102.387 5.150 3.787 1.00 0.00 C ATOM 783 C ALA A 49 102.190 6.488 4.491 1.00 0.00 C ATOM 784 O ALA A 49 102.800 7.485 4.115 1.00 0.00 O ATOM 785 CB ALA A 49 101.273 4.933 2.776 1.00 0.00 C ATOM 0 H ALA A 49 101.603 3.471 4.774 1.00 0.00 H new ATOM 0 HA ALA A 49 103.347 5.186 3.271 1.00 0.00 H new ATOM 0 HB1 ALA A 49 101.239 5.776 2.085 1.00 0.00 H new ATOM 0 HB2 ALA A 49 101.461 4.015 2.219 1.00 0.00 H new ATOM 0 HB3 ALA A 49 100.319 4.853 3.297 1.00 0.00 H new ATOM 791 N LYS A 50 101.325 6.516 5.499 1.00 0.00 N ATOM 792 CA LYS A 50 101.051 7.752 6.223 1.00 0.00 C ATOM 793 C LYS A 50 102.193 8.123 7.164 1.00 0.00 C ATOM 794 O LYS A 50 102.418 9.302 7.437 1.00 0.00 O ATOM 795 CB LYS A 50 99.743 7.633 7.011 1.00 0.00 C ATOM 796 CG LYS A 50 99.749 6.523 8.048 1.00 0.00 C ATOM 797 CD LYS A 50 98.344 5.996 8.312 1.00 0.00 C ATOM 798 CE LYS A 50 97.936 6.180 9.767 1.00 0.00 C ATOM 799 NZ LYS A 50 97.504 4.898 10.391 1.00 0.00 N ATOM 0 H LYS A 50 100.805 5.704 5.831 1.00 0.00 H new ATOM 0 HA LYS A 50 100.955 8.547 5.483 1.00 0.00 H new ATOM 0 HB2 LYS A 50 99.543 8.582 7.509 1.00 0.00 H new ATOM 0 HB3 LYS A 50 98.924 7.460 6.313 1.00 0.00 H new ATOM 0 HG2 LYS A 50 100.386 5.707 7.705 1.00 0.00 H new ATOM 0 HG3 LYS A 50 100.180 6.895 8.978 1.00 0.00 H new ATOM 0 HD2 LYS A 50 97.634 6.514 7.667 1.00 0.00 H new ATOM 0 HD3 LYS A 50 98.298 4.938 8.052 1.00 0.00 H new ATOM 0 HE2 LYS A 50 98.774 6.593 10.329 1.00 0.00 H new ATOM 0 HE3 LYS A 50 97.124 6.904 9.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 97.235 5.067 11.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 96.688 4.516 9.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 98.287 4.214 10.357 1.00 0.00 H new ATOM 813 N LYS A 51 102.939 7.126 7.628 1.00 0.00 N ATOM 814 CA LYS A 51 104.081 7.374 8.501 1.00 0.00 C ATOM 815 C LYS A 51 105.301 7.781 7.683 1.00 0.00 C ATOM 816 O LYS A 51 105.970 8.773 7.980 1.00 0.00 O ATOM 817 CB LYS A 51 104.401 6.131 9.333 1.00 0.00 C ATOM 818 CG LYS A 51 103.647 6.074 10.652 1.00 0.00 C ATOM 819 CD LYS A 51 103.149 4.670 10.952 1.00 0.00 C ATOM 820 CE LYS A 51 104.291 3.745 11.340 1.00 0.00 C ATOM 821 NZ LYS A 51 103.841 2.330 11.471 1.00 0.00 N ATOM 0 H LYS A 51 102.774 6.142 7.415 1.00 0.00 H new ATOM 0 HA LYS A 51 103.822 8.190 9.175 1.00 0.00 H new ATOM 0 HB2 LYS A 51 104.164 5.242 8.749 1.00 0.00 H new ATOM 0 HB3 LYS A 51 105.472 6.104 9.534 1.00 0.00 H new ATOM 0 HG2 LYS A 51 104.298 6.410 11.459 1.00 0.00 H new ATOM 0 HG3 LYS A 51 102.801 6.761 10.618 1.00 0.00 H new ATOM 0 HD2 LYS A 51 102.419 4.707 11.760 1.00 0.00 H new ATOM 0 HD3 LYS A 51 102.636 4.270 10.077 1.00 0.00 H new ATOM 0 HE2 LYS A 51 105.079 3.807 10.590 1.00 0.00 H new ATOM 0 HE3 LYS A 51 104.723 4.077 12.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 104.649 1.732 11.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 103.107 2.266 12.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 103.453 2.004 10.563 1.00 0.00 H new ATOM 835 N LEU A 52 105.586 6.983 6.655 1.00 0.00 N ATOM 836 CA LEU A 52 106.730 7.214 5.780 1.00 0.00 C ATOM 837 C LEU A 52 106.592 8.515 5.001 1.00 0.00 C ATOM 838 O LEU A 52 107.491 9.342 5.014 1.00 0.00 O ATOM 839 CB LEU A 52 106.895 6.043 4.809 1.00 0.00 C ATOM 840 CG LEU A 52 107.968 6.237 3.735 1.00 0.00 C ATOM 841 CD1 LEU A 52 109.309 6.564 4.371 1.00 0.00 C ATOM 842 CD2 LEU A 52 108.077 4.998 2.860 1.00 0.00 C ATOM 0 H LEU A 52 105.032 6.163 6.408 1.00 0.00 H new ATOM 0 HA LEU A 52 107.615 7.294 6.411 1.00 0.00 H new ATOM 0 HB2 LEU A 52 107.134 5.147 5.382 1.00 0.00 H new ATOM 0 HB3 LEU A 52 105.939 5.861 4.317 1.00 0.00 H new ATOM 0 HG LEU A 52 107.675 7.077 3.105 1.00 0.00 H new ATOM 0 HD11 LEU A 52 110.059 6.698 3.591 1.00 0.00 H new ATOM 0 HD12 LEU A 52 109.222 7.482 4.952 1.00 0.00 H new ATOM 0 HD13 LEU A 52 109.610 5.747 5.026 1.00 0.00 H new ATOM 0 HD21 LEU A 52 108.845 5.154 2.102 1.00 0.00 H new ATOM 0 HD22 LEU A 52 108.345 4.140 3.476 1.00 0.00 H new ATOM 0 HD23 LEU A 52 107.120 4.811 2.374 1.00 0.00 H new ATOM 854 N ASN A 53 105.471 8.688 4.314 1.00 0.00 N ATOM 855 CA ASN A 53 105.239 9.893 3.523 1.00 0.00 C ATOM 856 C ASN A 53 105.489 11.161 4.353 1.00 0.00 C ATOM 857 O ASN A 53 106.179 12.085 3.904 1.00 0.00 O ATOM 858 CB ASN A 53 103.811 9.863 2.944 1.00 0.00 C ATOM 859 CG ASN A 53 103.307 11.228 2.525 1.00 0.00 C ATOM 860 OD1 ASN A 53 103.201 12.148 3.336 1.00 0.00 O ATOM 861 ND2 ASN A 53 102.986 11.355 1.245 1.00 0.00 N ATOM 0 H ASN A 53 104.708 8.012 4.287 1.00 0.00 H new ATOM 0 HA ASN A 53 105.948 9.916 2.695 1.00 0.00 H new ATOM 0 HB2 ASN A 53 103.789 9.195 2.083 1.00 0.00 H new ATOM 0 HB3 ASN A 53 103.133 9.446 3.688 1.00 0.00 H new ATOM 0 HD21 ASN A 53 102.633 12.245 0.894 1.00 0.00 H new ATOM 0 HD22 ASN A 53 103.092 10.562 0.612 1.00 0.00 H new ATOM 868 N ASP A 54 104.955 11.203 5.568 1.00 0.00 N ATOM 869 CA ASP A 54 105.147 12.362 6.432 1.00 0.00 C ATOM 870 C ASP A 54 106.622 12.558 6.781 1.00 0.00 C ATOM 871 O ASP A 54 107.178 13.637 6.576 1.00 0.00 O ATOM 872 CB ASP A 54 104.327 12.208 7.715 1.00 0.00 C ATOM 873 CG ASP A 54 103.644 13.499 8.125 1.00 0.00 C ATOM 874 OD1 ASP A 54 104.323 14.372 8.705 1.00 0.00 O ATOM 875 OD2 ASP A 54 102.430 13.637 7.866 1.00 0.00 O ATOM 0 H ASP A 54 104.391 10.456 5.974 1.00 0.00 H new ATOM 0 HA ASP A 54 104.805 13.242 5.888 1.00 0.00 H new ATOM 0 HB2 ASP A 54 103.575 11.432 7.571 1.00 0.00 H new ATOM 0 HB3 ASP A 54 104.979 11.874 8.522 1.00 0.00 H new ATOM 880 N ALA A 55 107.242 11.515 7.327 1.00 0.00 N ATOM 881 CA ALA A 55 108.646 11.577 7.729 1.00 0.00 C ATOM 882 C ALA A 55 109.585 11.804 6.545 1.00 0.00 C ATOM 883 O ALA A 55 110.646 12.408 6.697 1.00 0.00 O ATOM 884 CB ALA A 55 109.034 10.303 8.463 1.00 0.00 C ATOM 0 H ALA A 55 106.794 10.615 7.502 1.00 0.00 H new ATOM 0 HA ALA A 55 108.752 12.434 8.394 1.00 0.00 H new ATOM 0 HB1 ALA A 55 110.082 10.358 8.759 1.00 0.00 H new ATOM 0 HB2 ALA A 55 108.412 10.191 9.351 1.00 0.00 H new ATOM 0 HB3 ALA A 55 108.887 9.446 7.806 1.00 0.00 H new