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 Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.13 X(o=-0.13,f=0) USER MOD Single : A 22 ASN : amide:sc= -1.25 X(o=-1.2,f=-1.2!) USER MOD Single : A 24 ASN : amide:sc= -0.426 X(o=-0.43,f=-0.0087) USER MOD Single : A 27 GLN : amide:sc= -0.18 X(o=-0.18,f=-0.49) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 GLN : amide:sc= -0.148 X(o=-0.15,f=-0.25) USER MOD Single : A 34 SER OG : rot 180:sc= -0.0532 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot -26:sc= 0.128 USER MOD Single : A 41 GLN : amide:sc= -0.422 X(o=-0.42,f=-0.093) USER MOD Single : A 42 SER OG : rot 180:sc= -0.879 USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=-0.067) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ -107:sc= -0.158 (180deg=-1.04) USER MOD Single : A 53 ASN : amide:sc= -1.85 K(o=-1.9,f=-5.7!) USER MOD ----------------------------------------------------------------- ATOM 181 N GLN A 11 88.877 1.570 1.532 1.00 0.00 N ATOM 182 CA GLN A 11 89.401 2.105 0.273 1.00 0.00 C ATOM 183 C GLN A 11 90.190 3.383 0.490 1.00 0.00 C ATOM 184 O GLN A 11 91.059 3.726 -0.315 1.00 0.00 O ATOM 185 CB GLN A 11 88.279 2.375 -0.728 1.00 0.00 C ATOM 186 CG GLN A 11 88.724 2.274 -2.177 1.00 0.00 C ATOM 187 CD GLN A 11 88.312 3.479 -3.001 1.00 0.00 C ATOM 188 OE1 GLN A 11 87.389 3.404 -3.811 1.00 0.00 O ATOM 189 NE2 GLN A 11 88.998 4.597 -2.797 1.00 0.00 N ATOM 0 HA GLN A 11 90.068 1.343 -0.132 1.00 0.00 H new ATOM 0 HB2 GLN A 11 87.469 1.666 -0.554 1.00 0.00 H new ATOM 0 HB3 GLN A 11 87.875 3.371 -0.549 1.00 0.00 H new ATOM 0 HG2 GLN A 11 89.808 2.168 -2.213 1.00 0.00 H new ATOM 0 HG3 GLN A 11 88.300 1.373 -2.621 1.00 0.00 H new ATOM 0 HE21 GLN A 11 89.756 4.613 -2.115 1.00 0.00 H new ATOM 0 HE22 GLN A 11 88.767 5.440 -3.323 1.00 0.00 H new ATOM 198 N ASN A 12 89.883 4.098 1.568 1.00 0.00 N ATOM 199 CA ASN A 12 90.564 5.352 1.849 1.00 0.00 C ATOM 200 C ASN A 12 92.068 5.149 1.789 1.00 0.00 C ATOM 201 O ASN A 12 92.801 6.027 1.335 1.00 0.00 O ATOM 202 CB ASN A 12 90.159 5.883 3.227 1.00 0.00 C ATOM 203 CG ASN A 12 89.827 7.362 3.202 1.00 0.00 C ATOM 204 OD1 ASN A 12 88.660 7.747 3.123 1.00 0.00 O ATOM 205 ND2 ASN A 12 90.855 8.200 3.268 1.00 0.00 N ATOM 0 H ASN A 12 89.175 3.833 2.253 1.00 0.00 H new ATOM 0 HA ASN A 12 90.273 6.085 1.096 1.00 0.00 H new ATOM 0 HB2 ASN A 12 89.295 5.326 3.589 1.00 0.00 H new ATOM 0 HB3 ASN A 12 90.970 5.707 3.934 1.00 0.00 H new ATOM 0 HD21 ASN A 12 90.694 9.207 3.254 1.00 0.00 H new ATOM 0 HD22 ASN A 12 91.806 7.837 3.333 1.00 0.00 H new ATOM 212 N ALA A 13 92.528 3.983 2.227 1.00 0.00 N ATOM 213 CA ALA A 13 93.950 3.687 2.189 1.00 0.00 C ATOM 214 C ALA A 13 94.483 3.819 0.765 1.00 0.00 C ATOM 215 O ALA A 13 95.516 4.434 0.532 1.00 0.00 O ATOM 216 CB ALA A 13 94.215 2.289 2.727 1.00 0.00 C ATOM 0 H ALA A 13 91.944 3.238 2.607 1.00 0.00 H new ATOM 0 HA ALA A 13 94.471 4.406 2.822 1.00 0.00 H new ATOM 0 HB1 ALA A 13 95.285 2.082 2.692 1.00 0.00 H new ATOM 0 HB2 ALA A 13 93.866 2.224 3.758 1.00 0.00 H new ATOM 0 HB3 ALA A 13 93.684 1.558 2.117 1.00 0.00 H new ATOM 222 N PHE A 14 93.771 3.230 -0.186 1.00 0.00 N ATOM 223 CA PHE A 14 94.174 3.266 -1.590 1.00 0.00 C ATOM 224 C PHE A 14 94.350 4.688 -2.096 1.00 0.00 C ATOM 225 O PHE A 14 95.408 5.058 -2.599 1.00 0.00 O ATOM 226 CB PHE A 14 93.095 2.580 -2.428 1.00 0.00 C ATOM 227 CG PHE A 14 93.299 2.679 -3.916 1.00 0.00 C ATOM 228 CD1 PHE A 14 94.431 2.155 -4.518 1.00 0.00 C ATOM 229 CD2 PHE A 14 92.349 3.299 -4.711 1.00 0.00 C ATOM 230 CE1 PHE A 14 94.611 2.249 -5.886 1.00 0.00 C ATOM 231 CE2 PHE A 14 92.523 3.395 -6.078 1.00 0.00 C ATOM 232 CZ PHE A 14 93.655 2.870 -6.667 1.00 0.00 C ATOM 0 H PHE A 14 92.906 2.718 -0.012 1.00 0.00 H new ATOM 0 HA PHE A 14 95.132 2.754 -1.678 1.00 0.00 H new ATOM 0 HB2 PHE A 14 93.052 1.527 -2.150 1.00 0.00 H new ATOM 0 HB3 PHE A 14 92.128 3.015 -2.177 1.00 0.00 H new ATOM 0 HD1 PHE A 14 95.181 1.668 -3.913 1.00 0.00 H new ATOM 0 HD2 PHE A 14 91.461 3.713 -4.256 1.00 0.00 H new ATOM 0 HE1 PHE A 14 95.498 1.837 -6.344 1.00 0.00 H new ATOM 0 HE2 PHE A 14 91.774 3.881 -6.685 1.00 0.00 H new ATOM 0 HZ PHE A 14 93.793 2.944 -7.736 1.00 0.00 H new ATOM 242 N TRP A 15 93.294 5.468 -1.978 1.00 0.00 N ATOM 243 CA TRP A 15 93.305 6.852 -2.447 1.00 0.00 C ATOM 244 C TRP A 15 94.377 7.686 -1.755 1.00 0.00 C ATOM 245 O TRP A 15 95.112 8.425 -2.410 1.00 0.00 O ATOM 246 CB TRP A 15 91.938 7.492 -2.243 1.00 0.00 C ATOM 247 CG TRP A 15 91.134 7.577 -3.501 1.00 0.00 C ATOM 248 CD1 TRP A 15 91.032 6.627 -4.476 1.00 0.00 C ATOM 249 CD2 TRP A 15 90.325 8.677 -3.924 1.00 0.00 C ATOM 250 NE1 TRP A 15 90.199 7.067 -5.476 1.00 0.00 N ATOM 251 CE2 TRP A 15 89.752 8.324 -5.161 1.00 0.00 C ATOM 252 CE3 TRP A 15 90.026 9.926 -3.374 1.00 0.00 C ATOM 253 CZ2 TRP A 15 88.897 9.176 -5.856 1.00 0.00 C ATOM 254 CZ3 TRP A 15 89.178 10.772 -4.065 1.00 0.00 C ATOM 255 CH2 TRP A 15 88.621 10.393 -5.294 1.00 0.00 C ATOM 0 H TRP A 15 92.412 5.172 -1.561 1.00 0.00 H new ATOM 0 HA TRP A 15 93.541 6.828 -3.511 1.00 0.00 H new ATOM 0 HB2 TRP A 15 91.382 6.918 -1.502 1.00 0.00 H new ATOM 0 HB3 TRP A 15 92.070 8.494 -1.836 1.00 0.00 H new ATOM 0 HD1 TRP A 15 91.533 5.670 -4.463 1.00 0.00 H new ATOM 0 HE1 TRP A 15 89.953 6.543 -6.316 1.00 0.00 H new ATOM 0 HE3 TRP A 15 90.449 10.225 -2.427 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 88.468 8.887 -6.804 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 88.941 11.741 -3.651 1.00 0.00 H new ATOM 0 HH2 TRP A 15 87.960 11.075 -5.808 1.00 0.00 H new ATOM 266 N GLU A 16 94.472 7.565 -0.435 1.00 0.00 N ATOM 267 CA GLU A 16 95.485 8.335 0.276 1.00 0.00 C ATOM 268 C GLU A 16 96.859 7.852 -0.189 1.00 0.00 C ATOM 269 O GLU A 16 97.695 8.648 -0.617 1.00 0.00 O ATOM 270 CB GLU A 16 95.318 8.246 1.803 1.00 0.00 C ATOM 271 CG GLU A 16 95.662 6.900 2.418 1.00 0.00 C ATOM 272 CD GLU A 16 97.144 6.748 2.713 1.00 0.00 C ATOM 273 OE1 GLU A 16 97.929 7.618 2.281 1.00 0.00 O ATOM 274 OE2 GLU A 16 97.518 5.761 3.380 1.00 0.00 O ATOM 0 H GLU A 16 93.885 6.966 0.145 1.00 0.00 H new ATOM 0 HA GLU A 16 95.373 9.393 0.041 1.00 0.00 H new ATOM 0 HB2 GLU A 16 95.945 9.009 2.265 1.00 0.00 H new ATOM 0 HB3 GLU A 16 94.285 8.488 2.053 1.00 0.00 H new ATOM 0 HG2 GLU A 16 95.098 6.773 3.342 1.00 0.00 H new ATOM 0 HG3 GLU A 16 95.348 6.106 1.741 1.00 0.00 H new ATOM 281 N ILE A 17 97.075 6.541 -0.114 1.00 0.00 N ATOM 282 CA ILE A 17 98.332 5.933 -0.539 1.00 0.00 C ATOM 283 C ILE A 17 98.706 6.385 -1.950 1.00 0.00 C ATOM 284 O ILE A 17 99.869 6.660 -2.233 1.00 0.00 O ATOM 285 CB ILE A 17 98.235 4.391 -0.531 1.00 0.00 C ATOM 286 CG1 ILE A 17 97.925 3.875 0.884 1.00 0.00 C ATOM 287 CG2 ILE A 17 99.508 3.760 -1.090 1.00 0.00 C ATOM 288 CD1 ILE A 17 99.120 3.356 1.653 1.00 0.00 C ATOM 0 H ILE A 17 96.389 5.875 0.240 1.00 0.00 H new ATOM 0 HA ILE A 17 99.097 6.255 0.167 1.00 0.00 H new ATOM 0 HB ILE A 17 97.412 4.096 -1.181 1.00 0.00 H new ATOM 0 HG12 ILE A 17 97.467 4.682 1.456 1.00 0.00 H new ATOM 0 HG13 ILE A 17 97.186 3.077 0.809 1.00 0.00 H new ATOM 0 HG21 ILE A 17 99.414 2.674 -1.073 1.00 0.00 H new ATOM 0 HG22 ILE A 17 99.660 4.095 -2.116 1.00 0.00 H new ATOM 0 HG23 ILE A 17 100.361 4.060 -0.480 1.00 0.00 H new ATOM 0 HD11 ILE A 17 98.799 3.015 2.637 1.00 0.00 H new ATOM 0 HD12 ILE A 17 99.569 2.524 1.110 1.00 0.00 H new ATOM 0 HD13 ILE A 17 99.854 4.154 1.767 1.00 0.00 H new ATOM 300 N LEU A 18 97.711 6.424 -2.833 1.00 0.00 N ATOM 301 CA LEU A 18 97.922 6.806 -4.228 1.00 0.00 C ATOM 302 C LEU A 18 98.279 8.279 -4.371 1.00 0.00 C ATOM 303 O LEU A 18 99.218 8.632 -5.085 1.00 0.00 O ATOM 304 CB LEU A 18 96.664 6.496 -5.051 1.00 0.00 C ATOM 305 CG LEU A 18 96.726 5.216 -5.886 1.00 0.00 C ATOM 306 CD1 LEU A 18 97.867 5.285 -6.889 1.00 0.00 C ATOM 307 CD2 LEU A 18 96.876 4.002 -4.984 1.00 0.00 C ATOM 0 H LEU A 18 96.744 6.194 -2.605 1.00 0.00 H new ATOM 0 HA LEU A 18 98.764 6.224 -4.602 1.00 0.00 H new ATOM 0 HB2 LEU A 18 95.814 6.426 -4.372 1.00 0.00 H new ATOM 0 HB3 LEU A 18 96.471 7.336 -5.718 1.00 0.00 H new ATOM 0 HG LEU A 18 95.792 5.120 -6.440 1.00 0.00 H new ATOM 0 HD11 LEU A 18 97.894 4.365 -7.473 1.00 0.00 H new ATOM 0 HD12 LEU A 18 97.715 6.134 -7.556 1.00 0.00 H new ATOM 0 HD13 LEU A 18 98.811 5.406 -6.358 1.00 0.00 H new ATOM 0 HD21 LEU A 18 96.919 3.099 -5.593 1.00 0.00 H new ATOM 0 HD22 LEU A 18 97.794 4.091 -4.403 1.00 0.00 H new ATOM 0 HD23 LEU A 18 96.023 3.943 -4.308 1.00 0.00 H new ATOM 319 N HIS A 19 97.531 9.139 -3.698 1.00 0.00 N ATOM 320 CA HIS A 19 97.788 10.566 -3.766 1.00 0.00 C ATOM 321 C HIS A 19 99.156 10.881 -3.177 1.00 0.00 C ATOM 322 O HIS A 19 99.998 11.493 -3.834 1.00 0.00 O ATOM 323 CB HIS A 19 96.700 11.338 -3.017 1.00 0.00 C ATOM 324 CG HIS A 19 95.690 11.977 -3.918 1.00 0.00 C ATOM 325 ND1 HIS A 19 94.331 11.827 -3.749 1.00 0.00 N ATOM 326 CD2 HIS A 19 95.847 12.773 -5.002 1.00 0.00 C ATOM 327 CE1 HIS A 19 93.694 12.501 -4.689 1.00 0.00 C ATOM 328 NE2 HIS A 19 94.591 13.085 -5.462 1.00 0.00 N ATOM 0 H HIS A 19 96.746 8.875 -3.102 1.00 0.00 H new ATOM 0 HA HIS A 19 97.776 10.874 -4.812 1.00 0.00 H new ATOM 0 HB2 HIS A 19 96.188 10.659 -2.335 1.00 0.00 H new ATOM 0 HB3 HIS A 19 97.169 12.109 -2.406 1.00 0.00 H new ATOM 0 HD2 HIS A 19 96.785 13.101 -5.426 1.00 0.00 H new ATOM 0 HE1 HIS A 19 92.622 12.564 -4.806 1.00 0.00 H new ATOM 0 HE2 HIS A 19 94.385 13.673 -6.270 1.00 0.00 H new ATOM 337 N LEU A 20 99.351 10.458 -1.924 1.00 0.00 N ATOM 338 CA LEU A 20 100.597 10.674 -1.181 1.00 0.00 C ATOM 339 C LEU A 20 101.512 11.717 -1.840 1.00 0.00 C ATOM 340 O LEU A 20 102.683 11.446 -2.158 1.00 0.00 O ATOM 341 CB LEU A 20 101.335 9.351 -0.981 1.00 0.00 C ATOM 342 CG LEU A 20 100.961 8.596 0.297 1.00 0.00 C ATOM 343 CD1 LEU A 20 101.785 7.327 0.434 1.00 0.00 C ATOM 344 CD2 LEU A 20 101.150 9.484 1.516 1.00 0.00 C ATOM 0 H LEU A 20 98.643 9.952 -1.392 1.00 0.00 H new ATOM 0 HA LEU A 20 100.320 11.078 -0.207 1.00 0.00 H new ATOM 0 HB2 LEU A 20 101.137 8.707 -1.838 1.00 0.00 H new ATOM 0 HB3 LEU A 20 102.407 9.547 -0.970 1.00 0.00 H new ATOM 0 HG LEU A 20 99.910 8.316 0.231 1.00 0.00 H new ATOM 0 HD11 LEU A 20 101.502 6.807 1.349 1.00 0.00 H new ATOM 0 HD12 LEU A 20 101.601 6.679 -0.423 1.00 0.00 H new ATOM 0 HD13 LEU A 20 102.844 7.583 0.474 1.00 0.00 H new ATOM 0 HD21 LEU A 20 100.879 8.930 2.415 1.00 0.00 H new ATOM 0 HD22 LEU A 20 102.193 9.795 1.582 1.00 0.00 H new ATOM 0 HD23 LEU A 20 100.514 10.365 1.427 1.00 0.00 H new ATOM 356 N PRO A 21 101.009 12.952 -2.012 1.00 0.00 N ATOM 357 CA PRO A 21 101.798 14.028 -2.591 1.00 0.00 C ATOM 358 C PRO A 21 102.927 14.375 -1.650 1.00 0.00 C ATOM 359 O PRO A 21 102.758 15.216 -0.769 1.00 0.00 O ATOM 360 CB PRO A 21 100.812 15.200 -2.721 1.00 0.00 C ATOM 361 CG PRO A 21 99.460 14.612 -2.486 1.00 0.00 C ATOM 362 CD PRO A 21 99.674 13.414 -1.608 1.00 0.00 C ATOM 0 HA PRO A 21 102.245 13.769 -3.551 1.00 0.00 H new ATOM 0 HB2 PRO A 21 101.032 15.981 -1.993 1.00 0.00 H new ATOM 0 HB3 PRO A 21 100.875 15.658 -3.708 1.00 0.00 H new ATOM 0 HG2 PRO A 21 98.799 15.334 -2.006 1.00 0.00 H new ATOM 0 HG3 PRO A 21 98.990 14.326 -3.427 1.00 0.00 H new ATOM 0 HD2 PRO A 21 99.639 13.676 -0.550 1.00 0.00 H new ATOM 0 HD3 PRO A 21 98.914 12.650 -1.773 1.00 0.00 H new ATOM 370 N ASN A 22 104.078 13.727 -1.853 1.00 0.00 N ATOM 371 CA ASN A 22 105.274 13.957 -1.017 1.00 0.00 C ATOM 372 C ASN A 22 105.958 12.647 -0.638 1.00 0.00 C ATOM 373 O ASN A 22 106.844 12.632 0.217 1.00 0.00 O ATOM 374 CB ASN A 22 104.936 14.704 0.278 1.00 0.00 C ATOM 375 CG ASN A 22 105.122 16.202 0.151 1.00 0.00 C ATOM 376 OD1 ASN A 22 104.190 16.977 0.364 1.00 0.00 O ATOM 377 ND2 ASN A 22 106.333 16.615 -0.201 1.00 0.00 N ATOM 0 H ASN A 22 104.213 13.035 -2.590 1.00 0.00 H new ATOM 0 HA ASN A 22 105.945 14.564 -1.625 1.00 0.00 H new ATOM 0 HB2 ASN A 22 103.904 14.492 0.557 1.00 0.00 H new ATOM 0 HB3 ASN A 22 105.567 14.330 1.084 1.00 0.00 H new ATOM 0 HD21 ASN A 22 106.522 17.612 -0.305 1.00 0.00 H new ATOM 0 HD22 ASN A 22 107.075 15.935 -0.367 1.00 0.00 H new ATOM 384 N LEU A 23 105.566 11.558 -1.278 1.00 0.00 N ATOM 385 CA LEU A 23 106.169 10.266 -0.997 1.00 0.00 C ATOM 386 C LEU A 23 106.691 9.649 -2.280 1.00 0.00 C ATOM 387 O LEU A 23 106.171 9.925 -3.361 1.00 0.00 O ATOM 388 CB LEU A 23 105.148 9.338 -0.339 1.00 0.00 C ATOM 389 CG LEU A 23 105.616 7.896 -0.129 1.00 0.00 C ATOM 390 CD1 LEU A 23 105.218 7.395 1.252 1.00 0.00 C ATOM 391 CD2 LEU A 23 105.046 6.994 -1.214 1.00 0.00 C ATOM 0 H LEU A 23 104.837 11.542 -1.992 1.00 0.00 H new ATOM 0 HA LEU A 23 107.003 10.407 -0.309 1.00 0.00 H new ATOM 0 HB2 LEU A 23 104.871 9.757 0.628 1.00 0.00 H new ATOM 0 HB3 LEU A 23 104.246 9.325 -0.951 1.00 0.00 H new ATOM 0 HG LEU A 23 106.704 7.873 -0.195 1.00 0.00 H new ATOM 0 HD11 LEU A 23 105.561 6.368 1.379 1.00 0.00 H new ATOM 0 HD12 LEU A 23 105.674 8.027 2.014 1.00 0.00 H new ATOM 0 HD13 LEU A 23 104.133 7.431 1.353 1.00 0.00 H new ATOM 0 HD21 LEU A 23 105.387 5.971 -1.053 1.00 0.00 H new ATOM 0 HD22 LEU A 23 103.957 7.024 -1.177 1.00 0.00 H new ATOM 0 HD23 LEU A 23 105.386 7.340 -2.190 1.00 0.00 H new ATOM 403 N ASN A 24 107.691 8.785 -2.165 1.00 0.00 N ATOM 404 CA ASN A 24 108.224 8.118 -3.340 1.00 0.00 C ATOM 405 C ASN A 24 107.084 7.376 -4.018 1.00 0.00 C ATOM 406 O ASN A 24 106.598 6.376 -3.497 1.00 0.00 O ATOM 407 CB ASN A 24 109.344 7.147 -2.953 1.00 0.00 C ATOM 408 CG ASN A 24 110.689 7.555 -3.524 1.00 0.00 C ATOM 409 OD1 ASN A 24 111.613 7.894 -2.784 1.00 0.00 O ATOM 410 ND2 ASN A 24 110.805 7.525 -4.846 1.00 0.00 N ATOM 0 H ASN A 24 108.142 8.534 -1.285 1.00 0.00 H new ATOM 0 HA ASN A 24 108.652 8.853 -4.022 1.00 0.00 H new ATOM 0 HB2 ASN A 24 109.415 7.094 -1.867 1.00 0.00 H new ATOM 0 HB3 ASN A 24 109.091 6.147 -3.305 1.00 0.00 H new ATOM 0 HD21 ASN A 24 111.686 7.789 -5.287 1.00 0.00 H new ATOM 0 HD22 ASN A 24 110.013 7.237 -5.421 1.00 0.00 H new ATOM 417 N GLU A 25 106.629 7.871 -5.163 1.00 0.00 N ATOM 418 CA GLU A 25 105.523 7.244 -5.867 1.00 0.00 C ATOM 419 C GLU A 25 105.811 5.765 -6.139 1.00 0.00 C ATOM 420 O GLU A 25 104.892 4.962 -6.293 1.00 0.00 O ATOM 421 CB GLU A 25 105.233 8.022 -7.151 1.00 0.00 C ATOM 422 CG GLU A 25 106.337 7.928 -8.192 1.00 0.00 C ATOM 423 CD GLU A 25 106.316 6.616 -8.952 1.00 0.00 C ATOM 424 OE1 GLU A 25 105.310 6.343 -9.640 1.00 0.00 O ATOM 425 OE2 GLU A 25 107.307 5.861 -8.860 1.00 0.00 O ATOM 0 H GLU A 25 107.008 8.700 -5.620 1.00 0.00 H new ATOM 0 HA GLU A 25 104.631 7.274 -5.241 1.00 0.00 H new ATOM 0 HB2 GLU A 25 104.305 7.652 -7.586 1.00 0.00 H new ATOM 0 HB3 GLU A 25 105.072 9.070 -6.900 1.00 0.00 H new ATOM 0 HG2 GLU A 25 106.237 8.753 -8.897 1.00 0.00 H new ATOM 0 HG3 GLU A 25 107.304 8.043 -7.702 1.00 0.00 H new ATOM 432 N GLU A 26 107.089 5.403 -6.140 1.00 0.00 N ATOM 433 CA GLU A 26 107.487 4.012 -6.321 1.00 0.00 C ATOM 434 C GLU A 26 107.123 3.232 -5.057 1.00 0.00 C ATOM 435 O GLU A 26 106.768 2.046 -5.101 1.00 0.00 O ATOM 436 CB GLU A 26 108.990 3.908 -6.601 1.00 0.00 C ATOM 437 CG GLU A 26 109.862 4.269 -5.409 1.00 0.00 C ATOM 438 CD GLU A 26 111.343 4.164 -5.718 1.00 0.00 C ATOM 439 OE1 GLU A 26 111.847 4.996 -6.501 1.00 0.00 O ATOM 440 OE2 GLU A 26 111.999 3.250 -5.176 1.00 0.00 O ATOM 0 H GLU A 26 107.866 6.052 -6.018 1.00 0.00 H new ATOM 0 HA GLU A 26 106.962 3.592 -7.179 1.00 0.00 H new ATOM 0 HB2 GLU A 26 109.222 2.890 -6.914 1.00 0.00 H new ATOM 0 HB3 GLU A 26 109.241 4.563 -7.435 1.00 0.00 H new ATOM 0 HG2 GLU A 26 109.632 5.286 -5.090 1.00 0.00 H new ATOM 0 HG3 GLU A 26 109.621 3.611 -4.574 1.00 0.00 H new ATOM 447 N GLN A 27 107.125 3.958 -3.939 1.00 0.00 N ATOM 448 CA GLN A 27 106.719 3.398 -2.665 1.00 0.00 C ATOM 449 C GLN A 27 105.203 3.273 -2.666 1.00 0.00 C ATOM 450 O GLN A 27 104.641 2.310 -2.145 1.00 0.00 O ATOM 451 CB GLN A 27 107.198 4.266 -1.497 1.00 0.00 C ATOM 452 CG GLN A 27 108.460 3.742 -0.828 1.00 0.00 C ATOM 453 CD GLN A 27 108.321 2.307 -0.357 1.00 0.00 C ATOM 454 OE1 GLN A 27 109.118 1.442 -0.723 1.00 0.00 O ATOM 455 NE2 GLN A 27 107.307 2.046 0.460 1.00 0.00 N ATOM 0 H GLN A 27 107.406 4.938 -3.898 1.00 0.00 H new ATOM 0 HA GLN A 27 107.174 2.416 -2.533 1.00 0.00 H new ATOM 0 HB2 GLN A 27 107.381 5.278 -1.858 1.00 0.00 H new ATOM 0 HB3 GLN A 27 106.403 4.332 -0.754 1.00 0.00 H new ATOM 0 HG2 GLN A 27 109.293 3.811 -1.528 1.00 0.00 H new ATOM 0 HG3 GLN A 27 108.705 4.377 0.023 1.00 0.00 H new ATOM 0 HE21 GLN A 27 106.671 2.793 0.738 1.00 0.00 H new ATOM 0 HE22 GLN A 27 107.165 1.098 0.810 1.00 0.00 H new ATOM 464 N ARG A 28 104.550 4.249 -3.307 1.00 0.00 N ATOM 465 CA ARG A 28 103.100 4.248 -3.436 1.00 0.00 C ATOM 466 C ARG A 28 102.668 2.971 -4.136 1.00 0.00 C ATOM 467 O ARG A 28 101.901 2.180 -3.589 1.00 0.00 O ATOM 468 CB ARG A 28 102.627 5.456 -4.252 1.00 0.00 C ATOM 469 CG ARG A 28 102.572 6.753 -3.466 1.00 0.00 C ATOM 470 CD ARG A 28 101.509 7.692 -4.024 1.00 0.00 C ATOM 471 NE ARG A 28 101.951 8.376 -5.237 1.00 0.00 N ATOM 472 CZ ARG A 28 102.783 9.414 -5.239 1.00 0.00 C ATOM 473 NH1 ARG A 28 103.300 9.864 -4.101 1.00 0.00 N ATOM 474 NH2 ARG A 28 103.103 10.004 -6.383 1.00 0.00 N ATOM 0 H ARG A 28 105.010 5.048 -3.743 1.00 0.00 H new ATOM 0 HA ARG A 28 102.657 4.305 -2.442 1.00 0.00 H new ATOM 0 HB2 ARG A 28 103.294 5.588 -5.104 1.00 0.00 H new ATOM 0 HB3 ARG A 28 101.636 5.244 -4.653 1.00 0.00 H new ATOM 0 HG2 ARG A 28 102.357 6.538 -2.419 1.00 0.00 H new ATOM 0 HG3 ARG A 28 103.546 7.242 -3.498 1.00 0.00 H new ATOM 0 HD2 ARG A 28 100.604 7.124 -4.240 1.00 0.00 H new ATOM 0 HD3 ARG A 28 101.248 8.432 -3.267 1.00 0.00 H new ATOM 0 HE ARG A 28 101.602 8.038 -6.134 1.00 0.00 H new ATOM 0 HH11 ARG A 28 103.060 9.413 -3.218 1.00 0.00 H new ATOM 0 HH12 ARG A 28 103.937 10.660 -4.110 1.00 0.00 H new ATOM 0 HH21 ARG A 28 102.711 9.662 -7.260 1.00 0.00 H new ATOM 0 HH22 ARG A 28 103.741 10.800 -6.385 1.00 0.00 H new ATOM 488 N ASN A 29 103.188 2.773 -5.349 1.00 0.00 N ATOM 489 CA ASN A 29 102.877 1.587 -6.133 1.00 0.00 C ATOM 490 C ASN A 29 103.068 0.336 -5.290 1.00 0.00 C ATOM 491 O ASN A 29 102.166 -0.494 -5.186 1.00 0.00 O ATOM 492 CB ASN A 29 103.767 1.523 -7.376 1.00 0.00 C ATOM 493 CG ASN A 29 103.312 0.460 -8.357 1.00 0.00 C ATOM 494 OD1 ASN A 29 102.377 0.672 -9.129 1.00 0.00 O ATOM 495 ND2 ASN A 29 103.972 -0.691 -8.332 1.00 0.00 N ATOM 0 H ASN A 29 103.827 3.423 -5.806 1.00 0.00 H new ATOM 0 HA ASN A 29 101.836 1.643 -6.450 1.00 0.00 H new ATOM 0 HB2 ASN A 29 103.767 2.494 -7.871 1.00 0.00 H new ATOM 0 HB3 ASN A 29 104.794 1.319 -7.074 1.00 0.00 H new ATOM 0 HD21 ASN A 29 103.710 -1.443 -8.969 1.00 0.00 H new ATOM 0 HD22 ASN A 29 104.741 -0.824 -7.675 1.00 0.00 H new ATOM 502 N GLY A 30 104.239 0.212 -4.664 1.00 0.00 N ATOM 503 CA GLY A 30 104.489 -0.942 -3.818 1.00 0.00 C ATOM 504 C GLY A 30 103.403 -1.109 -2.769 1.00 0.00 C ATOM 505 O GLY A 30 103.028 -2.229 -2.413 1.00 0.00 O ATOM 0 H GLY A 30 105.007 0.880 -4.727 1.00 0.00 H new ATOM 0 HA2 GLY A 30 104.544 -1.840 -4.433 1.00 0.00 H new ATOM 0 HA3 GLY A 30 105.456 -0.832 -3.328 1.00 0.00 H new ATOM 509 N PHE A 31 102.895 0.020 -2.281 1.00 0.00 N ATOM 510 CA PHE A 31 101.842 0.022 -1.274 1.00 0.00 C ATOM 511 C PHE A 31 100.503 -0.402 -1.874 1.00 0.00 C ATOM 512 O PHE A 31 99.688 -1.038 -1.206 1.00 0.00 O ATOM 513 CB PHE A 31 101.716 1.415 -0.647 1.00 0.00 C ATOM 514 CG PHE A 31 102.605 1.621 0.546 1.00 0.00 C ATOM 515 CD1 PHE A 31 102.478 0.811 1.659 1.00 0.00 C ATOM 516 CD2 PHE A 31 103.567 2.619 0.553 1.00 0.00 C ATOM 517 CE1 PHE A 31 103.292 0.988 2.760 1.00 0.00 C ATOM 518 CE2 PHE A 31 104.385 2.803 1.652 1.00 0.00 C ATOM 519 CZ PHE A 31 104.247 1.985 2.757 1.00 0.00 C ATOM 0 H PHE A 31 103.199 0.950 -2.570 1.00 0.00 H new ATOM 0 HA PHE A 31 102.112 -0.698 -0.502 1.00 0.00 H new ATOM 0 HB2 PHE A 31 101.954 2.166 -1.400 1.00 0.00 H new ATOM 0 HB3 PHE A 31 100.680 1.578 -0.350 1.00 0.00 H new ATOM 0 HD1 PHE A 31 101.732 0.030 1.667 1.00 0.00 H new ATOM 0 HD2 PHE A 31 103.679 3.260 -0.309 1.00 0.00 H new ATOM 0 HE1 PHE A 31 103.182 0.347 3.622 1.00 0.00 H new ATOM 0 HE2 PHE A 31 105.130 3.584 1.647 1.00 0.00 H new ATOM 0 HZ PHE A 31 104.885 2.125 3.617 1.00 0.00 H new ATOM 529 N ILE A 32 100.280 -0.044 -3.137 1.00 0.00 N ATOM 530 CA ILE A 32 99.034 -0.390 -3.822 1.00 0.00 C ATOM 531 C ILE A 32 98.949 -1.889 -4.079 1.00 0.00 C ATOM 532 O ILE A 32 97.923 -2.517 -3.820 1.00 0.00 O ATOM 533 CB ILE A 32 98.873 0.339 -5.177 1.00 0.00 C ATOM 534 CG1 ILE A 32 99.517 1.726 -5.141 1.00 0.00 C ATOM 535 CG2 ILE A 32 97.401 0.444 -5.544 1.00 0.00 C ATOM 536 CD1 ILE A 32 99.322 2.522 -6.415 1.00 0.00 C ATOM 0 H ILE A 32 100.942 0.483 -3.706 1.00 0.00 H new ATOM 0 HA ILE A 32 98.234 -0.070 -3.155 1.00 0.00 H new ATOM 0 HB ILE A 32 99.387 -0.246 -5.940 1.00 0.00 H new ATOM 0 HG12 ILE A 32 99.101 2.288 -4.305 1.00 0.00 H new ATOM 0 HG13 ILE A 32 100.585 1.616 -4.952 1.00 0.00 H new ATOM 0 HG21 ILE A 32 97.300 0.959 -6.499 1.00 0.00 H new ATOM 0 HG22 ILE A 32 96.974 -0.556 -5.624 1.00 0.00 H new ATOM 0 HG23 ILE A 32 96.873 1.004 -4.772 1.00 0.00 H new ATOM 0 HD11 ILE A 32 99.806 3.494 -6.315 1.00 0.00 H new ATOM 0 HD12 ILE A 32 99.763 1.982 -7.253 1.00 0.00 H new ATOM 0 HD13 ILE A 32 98.257 2.664 -6.596 1.00 0.00 H new ATOM 548 N GLN A 33 100.033 -2.455 -4.597 1.00 0.00 N ATOM 549 CA GLN A 33 100.072 -3.883 -4.897 1.00 0.00 C ATOM 550 C GLN A 33 99.980 -4.714 -3.620 1.00 0.00 C ATOM 551 O GLN A 33 99.164 -5.635 -3.530 1.00 0.00 O ATOM 552 CB GLN A 33 101.343 -4.247 -5.674 1.00 0.00 C ATOM 553 CG GLN A 33 102.586 -3.498 -5.220 1.00 0.00 C ATOM 554 CD GLN A 33 103.762 -4.420 -4.962 1.00 0.00 C ATOM 555 OE1 GLN A 33 103.730 -5.246 -4.050 1.00 0.00 O ATOM 556 NE2 GLN A 33 104.809 -4.281 -5.766 1.00 0.00 N ATOM 0 H GLN A 33 100.892 -1.951 -4.817 1.00 0.00 H new ATOM 0 HA GLN A 33 99.208 -4.112 -5.521 1.00 0.00 H new ATOM 0 HB2 GLN A 33 101.521 -5.318 -5.576 1.00 0.00 H new ATOM 0 HB3 GLN A 33 101.178 -4.047 -6.733 1.00 0.00 H new ATOM 0 HG2 GLN A 33 102.862 -2.767 -5.980 1.00 0.00 H new ATOM 0 HG3 GLN A 33 102.359 -2.942 -4.310 1.00 0.00 H new ATOM 0 HE21 GLN A 33 104.792 -3.583 -6.509 1.00 0.00 H new ATOM 0 HE22 GLN A 33 105.631 -4.872 -5.640 1.00 0.00 H new ATOM 565 N SER A 34 100.807 -4.382 -2.627 1.00 0.00 N ATOM 566 CA SER A 34 100.797 -5.105 -1.359 1.00 0.00 C ATOM 567 C SER A 34 99.445 -4.963 -0.671 1.00 0.00 C ATOM 568 O SER A 34 98.925 -5.916 -0.093 1.00 0.00 O ATOM 569 CB SER A 34 101.905 -4.582 -0.440 1.00 0.00 C ATOM 570 OG SER A 34 102.124 -5.465 0.647 1.00 0.00 O ATOM 0 H SER A 34 101.486 -3.623 -2.677 1.00 0.00 H new ATOM 0 HA SER A 34 100.975 -6.160 -1.567 1.00 0.00 H new ATOM 0 HB2 SER A 34 102.828 -4.464 -1.008 1.00 0.00 H new ATOM 0 HB3 SER A 34 101.634 -3.596 -0.063 1.00 0.00 H new ATOM 0 HG SER A 34 102.837 -5.110 1.218 1.00 0.00 H new ATOM 576 N LEU A 35 98.885 -3.763 -0.743 1.00 0.00 N ATOM 577 CA LEU A 35 97.592 -3.476 -0.132 1.00 0.00 C ATOM 578 C LEU A 35 96.463 -4.197 -0.863 1.00 0.00 C ATOM 579 O LEU A 35 95.684 -4.925 -0.249 1.00 0.00 O ATOM 580 CB LEU A 35 97.333 -1.965 -0.143 1.00 0.00 C ATOM 581 CG LEU A 35 95.904 -1.540 0.206 1.00 0.00 C ATOM 582 CD1 LEU A 35 95.383 -2.351 1.378 1.00 0.00 C ATOM 583 CD2 LEU A 35 95.848 -0.049 0.516 1.00 0.00 C ATOM 0 H LEU A 35 99.308 -2.968 -1.221 1.00 0.00 H new ATOM 0 HA LEU A 35 97.617 -3.836 0.897 1.00 0.00 H new ATOM 0 HB2 LEU A 35 98.017 -1.491 0.561 1.00 0.00 H new ATOM 0 HB3 LEU A 35 97.577 -1.579 -1.133 1.00 0.00 H new ATOM 0 HG LEU A 35 95.266 -1.732 -0.657 1.00 0.00 H new ATOM 0 HD11 LEU A 35 94.366 -2.037 1.614 1.00 0.00 H new ATOM 0 HD12 LEU A 35 95.385 -3.409 1.118 1.00 0.00 H new ATOM 0 HD13 LEU A 35 96.023 -2.190 2.245 1.00 0.00 H new ATOM 0 HD21 LEU A 35 94.824 0.233 0.762 1.00 0.00 H new ATOM 0 HD22 LEU A 35 96.498 0.171 1.363 1.00 0.00 H new ATOM 0 HD23 LEU A 35 96.181 0.516 -0.354 1.00 0.00 H new ATOM 595 N LYS A 36 96.359 -3.975 -2.171 1.00 0.00 N ATOM 596 CA LYS A 36 95.292 -4.595 -2.951 1.00 0.00 C ATOM 597 C LYS A 36 95.273 -6.107 -2.748 1.00 0.00 C ATOM 598 O LYS A 36 94.270 -6.661 -2.298 1.00 0.00 O ATOM 599 CB LYS A 36 95.467 -4.272 -4.437 1.00 0.00 C ATOM 600 CG LYS A 36 94.188 -4.419 -5.248 1.00 0.00 C ATOM 601 CD LYS A 36 94.315 -5.507 -6.304 1.00 0.00 C ATOM 602 CE LYS A 36 95.441 -5.206 -7.280 1.00 0.00 C ATOM 603 NZ LYS A 36 95.338 -6.026 -8.519 1.00 0.00 N ATOM 0 H LYS A 36 96.991 -3.379 -2.707 1.00 0.00 H new ATOM 0 HA LYS A 36 94.341 -4.189 -2.605 1.00 0.00 H new ATOM 0 HB2 LYS A 36 95.835 -3.251 -4.537 1.00 0.00 H new ATOM 0 HB3 LYS A 36 96.230 -4.929 -4.855 1.00 0.00 H new ATOM 0 HG2 LYS A 36 93.359 -4.654 -4.581 1.00 0.00 H new ATOM 0 HG3 LYS A 36 93.951 -3.470 -5.729 1.00 0.00 H new ATOM 0 HD2 LYS A 36 94.498 -6.466 -5.820 1.00 0.00 H new ATOM 0 HD3 LYS A 36 93.375 -5.599 -6.848 1.00 0.00 H new ATOM 0 HE2 LYS A 36 95.421 -4.148 -7.542 1.00 0.00 H new ATOM 0 HE3 LYS A 36 96.400 -5.396 -6.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 96.124 -5.790 -9.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 95.383 -7.035 -8.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 94.435 -5.826 -8.994 1.00 0.00 H new ATOM 617 N ASP A 37 96.365 -6.782 -3.101 1.00 0.00 N ATOM 618 CA ASP A 37 96.429 -8.236 -2.969 1.00 0.00 C ATOM 619 C ASP A 37 96.099 -8.702 -1.552 1.00 0.00 C ATOM 620 O ASP A 37 95.717 -9.854 -1.348 1.00 0.00 O ATOM 621 CB ASP A 37 97.813 -8.747 -3.378 1.00 0.00 C ATOM 622 CG ASP A 37 98.925 -8.192 -2.508 1.00 0.00 C ATOM 623 OD1 ASP A 37 98.711 -8.050 -1.287 1.00 0.00 O ATOM 624 OD2 ASP A 37 100.013 -7.906 -3.050 1.00 0.00 O ATOM 0 H ASP A 37 97.210 -6.351 -3.477 1.00 0.00 H new ATOM 0 HA ASP A 37 95.675 -8.653 -3.636 1.00 0.00 H new ATOM 0 HB2 ASP A 37 97.824 -9.836 -3.323 1.00 0.00 H new ATOM 0 HB3 ASP A 37 98.002 -8.478 -4.417 1.00 0.00 H new ATOM 629 N ASP A 38 96.252 -7.814 -0.575 1.00 0.00 N ATOM 630 CA ASP A 38 95.970 -8.163 0.814 1.00 0.00 C ATOM 631 C ASP A 38 95.160 -7.068 1.511 1.00 0.00 C ATOM 632 O ASP A 38 95.708 -6.044 1.919 1.00 0.00 O ATOM 633 CB ASP A 38 97.276 -8.408 1.569 1.00 0.00 C ATOM 634 CG ASP A 38 97.270 -9.724 2.323 1.00 0.00 C ATOM 635 OD1 ASP A 38 96.511 -9.840 3.308 1.00 0.00 O ATOM 636 OD2 ASP A 38 98.025 -10.638 1.929 1.00 0.00 O ATOM 0 H ASP A 38 96.567 -6.854 -0.717 1.00 0.00 H new ATOM 0 HA ASP A 38 95.374 -9.076 0.816 1.00 0.00 H new ATOM 0 HB2 ASP A 38 98.107 -8.400 0.864 1.00 0.00 H new ATOM 0 HB3 ASP A 38 97.446 -7.591 2.271 1.00 0.00 H new ATOM 641 N PRO A 39 93.838 -7.271 1.658 1.00 0.00 N ATOM 642 CA PRO A 39 92.954 -6.295 2.309 1.00 0.00 C ATOM 643 C PRO A 39 93.166 -6.224 3.817 1.00 0.00 C ATOM 644 O PRO A 39 93.045 -5.155 4.421 1.00 0.00 O ATOM 645 CB PRO A 39 91.554 -6.821 1.991 1.00 0.00 C ATOM 646 CG PRO A 39 91.737 -8.288 1.812 1.00 0.00 C ATOM 647 CD PRO A 39 93.100 -8.465 1.204 1.00 0.00 C ATOM 0 HA PRO A 39 93.138 -5.281 1.953 1.00 0.00 H new ATOM 0 HB2 PRO A 39 90.856 -6.604 2.799 1.00 0.00 H new ATOM 0 HB3 PRO A 39 91.152 -6.359 1.090 1.00 0.00 H new ATOM 0 HG2 PRO A 39 91.665 -8.809 2.767 1.00 0.00 H new ATOM 0 HG3 PRO A 39 90.964 -8.701 1.164 1.00 0.00 H new ATOM 0 HD2 PRO A 39 93.575 -9.384 1.546 1.00 0.00 H new ATOM 0 HD3 PRO A 39 93.051 -8.517 0.116 1.00 0.00 H new ATOM 655 N SER A 40 93.487 -7.365 4.417 1.00 0.00 N ATOM 656 CA SER A 40 93.724 -7.429 5.854 1.00 0.00 C ATOM 657 C SER A 40 94.989 -6.659 6.226 1.00 0.00 C ATOM 658 O SER A 40 95.210 -6.335 7.393 1.00 0.00 O ATOM 659 CB SER A 40 93.848 -8.884 6.310 1.00 0.00 C ATOM 660 OG SER A 40 93.994 -8.966 7.718 1.00 0.00 O ATOM 0 H SER A 40 93.589 -8.256 3.932 1.00 0.00 H new ATOM 0 HA SER A 40 92.874 -6.970 6.359 1.00 0.00 H new ATOM 0 HB2 SER A 40 92.965 -9.442 6.000 1.00 0.00 H new ATOM 0 HB3 SER A 40 94.706 -9.349 5.824 1.00 0.00 H new ATOM 0 HG SER A 40 94.399 -8.139 8.054 1.00 0.00 H new ATOM 666 N GLN A 41 95.817 -6.373 5.225 1.00 0.00 N ATOM 667 CA GLN A 41 97.060 -5.647 5.444 1.00 0.00 C ATOM 668 C GLN A 41 96.850 -4.134 5.352 1.00 0.00 C ATOM 669 O GLN A 41 97.744 -3.362 5.683 1.00 0.00 O ATOM 670 CB GLN A 41 98.113 -6.092 4.431 1.00 0.00 C ATOM 671 CG GLN A 41 98.641 -7.497 4.680 1.00 0.00 C ATOM 672 CD GLN A 41 100.156 -7.553 4.717 1.00 0.00 C ATOM 673 OE1 GLN A 41 100.773 -8.417 4.095 1.00 0.00 O ATOM 674 NE2 GLN A 41 100.765 -6.627 5.451 1.00 0.00 N ATOM 0 H GLN A 41 95.647 -6.634 4.254 1.00 0.00 H new ATOM 0 HA GLN A 41 97.408 -5.876 6.451 1.00 0.00 H new ATOM 0 HB2 GLN A 41 97.685 -6.046 3.430 1.00 0.00 H new ATOM 0 HB3 GLN A 41 98.947 -5.390 4.454 1.00 0.00 H new ATOM 0 HG2 GLN A 41 98.244 -7.868 5.625 1.00 0.00 H new ATOM 0 HG3 GLN A 41 98.276 -8.162 3.898 1.00 0.00 H new ATOM 0 HE21 GLN A 41 100.214 -5.929 5.951 1.00 0.00 H new ATOM 0 HE22 GLN A 41 101.783 -6.615 5.514 1.00 0.00 H new ATOM 683 N SER A 42 95.666 -3.721 4.893 1.00 0.00 N ATOM 684 CA SER A 42 95.322 -2.301 4.752 1.00 0.00 C ATOM 685 C SER A 42 95.977 -1.428 5.826 1.00 0.00 C ATOM 686 O SER A 42 96.521 -0.366 5.525 1.00 0.00 O ATOM 687 CB SER A 42 93.801 -2.126 4.814 1.00 0.00 C ATOM 688 OG SER A 42 93.279 -1.717 3.563 1.00 0.00 O ATOM 0 H SER A 42 94.921 -4.357 4.609 1.00 0.00 H new ATOM 0 HA SER A 42 95.704 -1.974 3.785 1.00 0.00 H new ATOM 0 HB2 SER A 42 93.337 -3.065 5.115 1.00 0.00 H new ATOM 0 HB3 SER A 42 93.548 -1.388 5.575 1.00 0.00 H new ATOM 0 HG SER A 42 92.307 -1.615 3.632 1.00 0.00 H new ATOM 694 N ALA A 43 95.912 -1.873 7.077 1.00 0.00 N ATOM 695 CA ALA A 43 96.489 -1.121 8.188 1.00 0.00 C ATOM 696 C ALA A 43 98.013 -1.067 8.104 1.00 0.00 C ATOM 697 O ALA A 43 98.615 -0.004 8.256 1.00 0.00 O ATOM 698 CB ALA A 43 96.054 -1.729 9.513 1.00 0.00 C ATOM 0 H ALA A 43 95.466 -2.750 7.348 1.00 0.00 H new ATOM 0 HA ALA A 43 96.120 -0.097 8.124 1.00 0.00 H new ATOM 0 HB1 ALA A 43 96.490 -1.161 10.335 1.00 0.00 H new ATOM 0 HB2 ALA A 43 94.967 -1.699 9.588 1.00 0.00 H new ATOM 0 HB3 ALA A 43 96.393 -2.763 9.567 1.00 0.00 H new ATOM 704 N ASN A 44 98.628 -2.219 7.864 1.00 0.00 N ATOM 705 CA ASN A 44 100.081 -2.309 7.761 1.00 0.00 C ATOM 706 C ASN A 44 100.612 -1.477 6.595 1.00 0.00 C ATOM 707 O ASN A 44 101.687 -0.886 6.686 1.00 0.00 O ATOM 708 CB ASN A 44 100.507 -3.769 7.595 1.00 0.00 C ATOM 709 CG ASN A 44 101.701 -4.127 8.458 1.00 0.00 C ATOM 710 OD1 ASN A 44 101.667 -3.974 9.679 1.00 0.00 O ATOM 711 ND2 ASN A 44 102.764 -4.610 7.826 1.00 0.00 N ATOM 0 H ASN A 44 98.142 -3.107 7.737 1.00 0.00 H new ATOM 0 HA ASN A 44 100.506 -1.909 8.682 1.00 0.00 H new ATOM 0 HB2 ASN A 44 99.670 -4.419 7.850 1.00 0.00 H new ATOM 0 HB3 ASN A 44 100.749 -3.957 6.549 1.00 0.00 H new ATOM 0 HD21 ASN A 44 103.596 -4.871 8.354 1.00 0.00 H new ATOM 0 HD22 ASN A 44 102.748 -4.720 6.812 1.00 0.00 H new ATOM 718 N LEU A 45 99.844 -1.413 5.512 1.00 0.00 N ATOM 719 CA LEU A 45 100.236 -0.626 4.348 1.00 0.00 C ATOM 720 C LEU A 45 99.960 0.854 4.588 1.00 0.00 C ATOM 721 O LEU A 45 100.824 1.706 4.382 1.00 0.00 O ATOM 722 CB LEU A 45 99.490 -1.098 3.094 1.00 0.00 C ATOM 723 CG LEU A 45 99.995 -2.405 2.476 1.00 0.00 C ATOM 724 CD1 LEU A 45 101.453 -2.292 2.054 1.00 0.00 C ATOM 725 CD2 LEU A 45 99.816 -3.549 3.451 1.00 0.00 C ATOM 0 H LEU A 45 98.950 -1.895 5.416 1.00 0.00 H new ATOM 0 HA LEU A 45 101.305 -0.767 4.191 1.00 0.00 H new ATOM 0 HB2 LEU A 45 98.436 -1.219 3.344 1.00 0.00 H new ATOM 0 HB3 LEU A 45 99.551 -0.313 2.340 1.00 0.00 H new ATOM 0 HG LEU A 45 99.404 -2.604 1.582 1.00 0.00 H new ATOM 0 HD11 LEU A 45 101.780 -3.237 1.619 1.00 0.00 H new ATOM 0 HD12 LEU A 45 101.557 -1.497 1.315 1.00 0.00 H new ATOM 0 HD13 LEU A 45 102.067 -2.061 2.925 1.00 0.00 H new ATOM 0 HD21 LEU A 45 100.179 -4.472 2.999 1.00 0.00 H new ATOM 0 HD22 LEU A 45 100.381 -3.344 4.360 1.00 0.00 H new ATOM 0 HD23 LEU A 45 98.759 -3.656 3.696 1.00 0.00 H new ATOM 737 N LEU A 46 98.734 1.145 5.017 1.00 0.00 N ATOM 738 CA LEU A 46 98.306 2.514 5.283 1.00 0.00 C ATOM 739 C LEU A 46 99.222 3.207 6.288 1.00 0.00 C ATOM 740 O LEU A 46 99.791 4.258 5.997 1.00 0.00 O ATOM 741 CB LEU A 46 96.865 2.518 5.803 1.00 0.00 C ATOM 742 CG LEU A 46 96.316 3.891 6.193 1.00 0.00 C ATOM 743 CD1 LEU A 46 95.676 4.572 4.994 1.00 0.00 C ATOM 744 CD2 LEU A 46 95.313 3.759 7.329 1.00 0.00 C ATOM 0 H LEU A 46 98.014 0.443 5.189 1.00 0.00 H new ATOM 0 HA LEU A 46 98.360 3.068 4.346 1.00 0.00 H new ATOM 0 HB2 LEU A 46 96.218 2.090 5.037 1.00 0.00 H new ATOM 0 HB3 LEU A 46 96.807 1.862 6.671 1.00 0.00 H new ATOM 0 HG LEU A 46 97.146 4.509 6.535 1.00 0.00 H new ATOM 0 HD11 LEU A 46 95.291 5.547 5.292 1.00 0.00 H new ATOM 0 HD12 LEU A 46 96.420 4.700 4.208 1.00 0.00 H new ATOM 0 HD13 LEU A 46 94.857 3.957 4.621 1.00 0.00 H new ATOM 0 HD21 LEU A 46 94.932 4.745 7.594 1.00 0.00 H new ATOM 0 HD22 LEU A 46 94.486 3.124 7.012 1.00 0.00 H new ATOM 0 HD23 LEU A 46 95.801 3.313 8.196 1.00 0.00 H new ATOM 756 N ALA A 47 99.351 2.622 7.473 1.00 0.00 N ATOM 757 CA ALA A 47 100.189 3.197 8.520 1.00 0.00 C ATOM 758 C ALA A 47 101.637 3.352 8.063 1.00 0.00 C ATOM 759 O ALA A 47 102.305 4.328 8.408 1.00 0.00 O ATOM 760 CB ALA A 47 100.123 2.340 9.774 1.00 0.00 C ATOM 0 H ALA A 47 98.887 1.752 7.733 1.00 0.00 H new ATOM 0 HA ALA A 47 99.804 4.192 8.743 1.00 0.00 H new ATOM 0 HB1 ALA A 47 100.752 2.779 10.548 1.00 0.00 H new ATOM 0 HB2 ALA A 47 99.093 2.291 10.128 1.00 0.00 H new ATOM 0 HB3 ALA A 47 100.476 1.334 9.546 1.00 0.00 H new ATOM 766 N GLU A 48 102.121 2.383 7.296 1.00 0.00 N ATOM 767 CA GLU A 48 103.494 2.411 6.805 1.00 0.00 C ATOM 768 C GLU A 48 103.701 3.531 5.787 1.00 0.00 C ATOM 769 O GLU A 48 104.735 4.201 5.788 1.00 0.00 O ATOM 770 CB GLU A 48 103.859 1.065 6.178 1.00 0.00 C ATOM 771 CG GLU A 48 104.232 0.000 7.198 1.00 0.00 C ATOM 772 CD GLU A 48 105.721 -0.039 7.479 1.00 0.00 C ATOM 773 OE1 GLU A 48 106.239 0.928 8.075 1.00 0.00 O ATOM 774 OE2 GLU A 48 106.369 -1.038 7.103 1.00 0.00 O ATOM 0 H GLU A 48 101.584 1.568 7.000 1.00 0.00 H new ATOM 0 HA GLU A 48 104.147 2.602 7.657 1.00 0.00 H new ATOM 0 HB2 GLU A 48 103.016 0.709 5.585 1.00 0.00 H new ATOM 0 HB3 GLU A 48 104.694 1.208 5.492 1.00 0.00 H new ATOM 0 HG2 GLU A 48 103.695 0.188 8.128 1.00 0.00 H new ATOM 0 HG3 GLU A 48 103.908 -0.975 6.835 1.00 0.00 H new ATOM 781 N ALA A 49 102.713 3.730 4.922 1.00 0.00 N ATOM 782 CA ALA A 49 102.789 4.768 3.901 1.00 0.00 C ATOM 783 C ALA A 49 102.540 6.151 4.492 1.00 0.00 C ATOM 784 O ALA A 49 103.198 7.123 4.122 1.00 0.00 O ATOM 785 CB ALA A 49 101.793 4.486 2.787 1.00 0.00 C ATOM 0 H ALA A 49 101.850 3.186 4.907 1.00 0.00 H new ATOM 0 HA ALA A 49 103.798 4.757 3.489 1.00 0.00 H new ATOM 0 HB1 ALA A 49 101.861 5.269 2.032 1.00 0.00 H new ATOM 0 HB2 ALA A 49 102.020 3.522 2.332 1.00 0.00 H new ATOM 0 HB3 ALA A 49 100.784 4.465 3.198 1.00 0.00 H new ATOM 791 N LYS A 50 101.580 6.232 5.406 1.00 0.00 N ATOM 792 CA LYS A 50 101.236 7.498 6.043 1.00 0.00 C ATOM 793 C LYS A 50 102.416 8.048 6.836 1.00 0.00 C ATOM 794 O LYS A 50 102.770 9.220 6.707 1.00 0.00 O ATOM 795 CB LYS A 50 100.027 7.321 6.963 1.00 0.00 C ATOM 796 CG LYS A 50 98.738 7.008 6.219 1.00 0.00 C ATOM 797 CD LYS A 50 97.727 8.138 6.348 1.00 0.00 C ATOM 798 CE LYS A 50 96.604 7.778 7.309 1.00 0.00 C ATOM 799 NZ LYS A 50 96.774 8.436 8.635 1.00 0.00 N ATOM 0 H LYS A 50 101.026 5.436 5.723 1.00 0.00 H new ATOM 0 HA LYS A 50 100.985 8.212 5.258 1.00 0.00 H new ATOM 0 HB2 LYS A 50 100.233 6.517 7.670 1.00 0.00 H new ATOM 0 HB3 LYS A 50 99.888 8.231 7.547 1.00 0.00 H new ATOM 0 HG2 LYS A 50 98.958 6.835 5.166 1.00 0.00 H new ATOM 0 HG3 LYS A 50 98.306 6.087 6.610 1.00 0.00 H new ATOM 0 HD2 LYS A 50 98.231 9.039 6.697 1.00 0.00 H new ATOM 0 HD3 LYS A 50 97.309 8.366 5.368 1.00 0.00 H new ATOM 0 HE2 LYS A 50 95.648 8.074 6.877 1.00 0.00 H new ATOM 0 HE3 LYS A 50 96.573 6.697 7.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 95.988 8.165 9.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 97.674 8.134 9.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 96.778 9.469 8.512 1.00 0.00 H new ATOM 813 N LYS A 51 103.023 7.196 7.655 1.00 0.00 N ATOM 814 CA LYS A 51 104.164 7.600 8.466 1.00 0.00 C ATOM 815 C LYS A 51 105.395 7.827 7.595 1.00 0.00 C ATOM 816 O LYS A 51 106.131 8.797 7.781 1.00 0.00 O ATOM 817 CB LYS A 51 104.460 6.538 9.528 1.00 0.00 C ATOM 818 CG LYS A 51 103.344 6.371 10.547 1.00 0.00 C ATOM 819 CD LYS A 51 103.882 5.935 11.900 1.00 0.00 C ATOM 820 CE LYS A 51 104.595 7.074 12.612 1.00 0.00 C ATOM 821 NZ LYS A 51 106.075 6.937 12.537 1.00 0.00 N ATOM 0 H LYS A 51 102.744 6.222 7.774 1.00 0.00 H new ATOM 0 HA LYS A 51 103.916 8.539 8.961 1.00 0.00 H new ATOM 0 HB2 LYS A 51 104.637 5.582 9.035 1.00 0.00 H new ATOM 0 HB3 LYS A 51 105.380 6.803 10.049 1.00 0.00 H new ATOM 0 HG2 LYS A 51 102.806 7.313 10.655 1.00 0.00 H new ATOM 0 HG3 LYS A 51 102.627 5.634 10.185 1.00 0.00 H new ATOM 0 HD2 LYS A 51 103.061 5.575 12.520 1.00 0.00 H new ATOM 0 HD3 LYS A 51 104.571 5.101 11.767 1.00 0.00 H new ATOM 0 HE2 LYS A 51 104.296 8.023 12.168 1.00 0.00 H new ATOM 0 HE3 LYS A 51 104.285 7.099 13.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 106.445 6.653 13.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 106.321 6.215 11.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 106.494 7.848 12.262 1.00 0.00 H new ATOM 835 N LEU A 52 105.611 6.927 6.639 1.00 0.00 N ATOM 836 CA LEU A 52 106.752 7.031 5.737 1.00 0.00 C ATOM 837 C LEU A 52 106.744 8.371 5.006 1.00 0.00 C ATOM 838 O LEU A 52 107.760 9.064 4.948 1.00 0.00 O ATOM 839 CB LEU A 52 106.738 5.878 4.727 1.00 0.00 C ATOM 840 CG LEU A 52 107.745 6.003 3.582 1.00 0.00 C ATOM 841 CD1 LEU A 52 109.169 5.873 4.105 1.00 0.00 C ATOM 842 CD2 LEU A 52 107.467 4.959 2.507 1.00 0.00 C ATOM 0 H LEU A 52 105.011 6.119 6.470 1.00 0.00 H new ATOM 0 HA LEU A 52 107.664 6.969 6.331 1.00 0.00 H new ATOM 0 HB2 LEU A 52 106.932 4.947 5.260 1.00 0.00 H new ATOM 0 HB3 LEU A 52 105.737 5.800 4.302 1.00 0.00 H new ATOM 0 HG LEU A 52 107.635 6.991 3.134 1.00 0.00 H new ATOM 0 HD11 LEU A 52 109.871 5.965 3.276 1.00 0.00 H new ATOM 0 HD12 LEU A 52 109.363 6.661 4.833 1.00 0.00 H new ATOM 0 HD13 LEU A 52 109.294 4.900 4.581 1.00 0.00 H new ATOM 0 HD21 LEU A 52 108.194 5.064 1.701 1.00 0.00 H new ATOM 0 HD22 LEU A 52 107.546 3.962 2.939 1.00 0.00 H new ATOM 0 HD23 LEU A 52 106.462 5.104 2.110 1.00 0.00 H new ATOM 854 N ASN A 53 105.591 8.724 4.446 1.00 0.00 N ATOM 855 CA ASN A 53 105.442 9.974 3.708 1.00 0.00 C ATOM 856 C ASN A 53 105.955 11.159 4.523 1.00 0.00 C ATOM 857 O ASN A 53 106.764 11.943 4.040 1.00 0.00 O ATOM 858 CB ASN A 53 103.967 10.177 3.310 1.00 0.00 C ATOM 859 CG ASN A 53 103.518 11.631 3.346 1.00 0.00 C ATOM 860 OD1 ASN A 53 103.488 12.257 4.406 1.00 0.00 O ATOM 861 ND2 ASN A 53 103.155 12.174 2.187 1.00 0.00 N ATOM 0 H ASN A 53 104.743 8.159 4.490 1.00 0.00 H new ATOM 0 HA ASN A 53 106.044 9.915 2.801 1.00 0.00 H new ATOM 0 HB2 ASN A 53 103.814 9.783 2.305 1.00 0.00 H new ATOM 0 HB3 ASN A 53 103.335 9.594 3.981 1.00 0.00 H new ATOM 0 HD21 ASN A 53 102.837 13.143 2.155 1.00 0.00 H new ATOM 0 HD22 ASN A 53 103.194 11.622 1.330 1.00 0.00 H new ATOM 868 N ASP A 54 105.480 11.289 5.754 1.00 0.00 N ATOM 869 CA ASP A 54 105.893 12.391 6.618 1.00 0.00 C ATOM 870 C ASP A 54 107.403 12.390 6.863 1.00 0.00 C ATOM 871 O ASP A 54 108.070 13.407 6.673 1.00 0.00 O ATOM 872 CB ASP A 54 105.146 12.317 7.953 1.00 0.00 C ATOM 873 CG ASP A 54 103.884 13.160 7.962 1.00 0.00 C ATOM 874 OD1 ASP A 54 103.999 14.402 8.026 1.00 0.00 O ATOM 875 OD2 ASP A 54 102.781 12.577 7.906 1.00 0.00 O ATOM 0 H ASP A 54 104.810 10.648 6.178 1.00 0.00 H new ATOM 0 HA ASP A 54 105.642 13.322 6.109 1.00 0.00 H new ATOM 0 HB2 ASP A 54 104.887 11.279 8.163 1.00 0.00 H new ATOM 0 HB3 ASP A 54 105.807 12.649 8.754 1.00 0.00 H new ATOM 880 N ALA A 55 107.930 11.258 7.317 1.00 0.00 N ATOM 881 CA ALA A 55 109.354 11.137 7.625 1.00 0.00 C ATOM 882 C ALA A 55 110.255 11.483 6.438 1.00 0.00 C ATOM 883 O ALA A 55 111.369 11.972 6.628 1.00 0.00 O ATOM 884 CB ALA A 55 109.656 9.730 8.120 1.00 0.00 C ATOM 0 H ALA A 55 107.392 10.407 7.481 1.00 0.00 H new ATOM 0 HA ALA A 55 109.575 11.864 8.406 1.00 0.00 H new ATOM 0 HB1 ALA A 55 110.718 9.645 8.348 1.00 0.00 H new ATOM 0 HB2 ALA A 55 109.074 9.528 9.019 1.00 0.00 H new ATOM 0 HB3 ALA A 55 109.392 9.008 7.347 1.00 0.00 H new