USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 477 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 10 SER OG : rot -1:sc= 0.75 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.163 K(o=-0.16,f=-1.3!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 103:sc= 1.27 USER MOD Single : A 41 GLN : amide:sc= -1.18 K(o=-1.2,f=-3.7!) USER MOD Single : A 42 ASN : amide:sc=-0.000323 X(o=-0.00032,f=-0.016) USER MOD Single : A 43 ASN : amide:sc= -5.9! C(o=-5.9!,f=-5.5!) USER MOD Single : A 46 ASN : amide:sc= -0.0101 X(o=-0.01,f=-0.14) USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 50 SER OG : rot 180:sc= 0.0176 USER MOD Single : A 53 TYR OH : rot 159:sc= -3.37! USER MOD Single : A 56 ASN : amide:sc= 0.516 K(o=0.52,f=-3.2!) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 58 GLN : amide:sc= -0.0144 X(o=-0.014,f=-0.34) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 TYR OH : rot -48:sc= -0.339 USER MOD Single : A 63 TYR OH : rot 30:sc= -0.0965 USER MOD Single : A 65 GLN : amide:sc= -0.71 X(o=-0.71,f=-0.65) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N SER A 10 12.459 -6.413 0.073 1.00 0.00 N ATOM 105 CA SER A 10 12.299 -7.283 -1.080 1.00 0.00 C ATOM 106 C SER A 10 10.818 -7.405 -1.442 1.00 0.00 C ATOM 107 O SER A 10 9.949 -7.046 -0.648 1.00 0.00 O ATOM 108 CB SER A 10 12.895 -8.667 -0.813 1.00 0.00 C ATOM 109 OG SER A 10 13.653 -8.698 0.393 1.00 0.00 O ATOM 0 HA SER A 10 12.837 -6.841 -1.919 1.00 0.00 H new ATOM 0 HB2 SER A 10 12.093 -9.402 -0.756 1.00 0.00 H new ATOM 0 HB3 SER A 10 13.532 -8.955 -1.649 1.00 0.00 H new ATOM 0 HG SER A 10 13.658 -7.806 0.799 1.00 0.00 H new ATOM 115 N PRO A 11 10.567 -7.925 -2.673 1.00 0.00 N ATOM 116 CA PRO A 11 9.206 -8.098 -3.150 1.00 0.00 C ATOM 117 C PRO A 11 8.535 -9.294 -2.471 1.00 0.00 C ATOM 118 O PRO A 11 9.209 -10.131 -1.872 1.00 0.00 O ATOM 119 CB PRO A 11 9.335 -8.266 -4.655 1.00 0.00 C ATOM 120 CG PRO A 11 10.785 -8.645 -4.910 1.00 0.00 C ATOM 121 CD PRO A 11 11.571 -8.361 -3.641 1.00 0.00 C ATOM 0 HA PRO A 11 8.565 -7.249 -2.910 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.659 -9.039 -5.021 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.075 -7.344 -5.175 1.00 0.00 H new ATOM 0 HG2 PRO A 11 10.863 -9.698 -5.179 1.00 0.00 H new ATOM 0 HG3 PRO A 11 11.188 -8.072 -5.745 1.00 0.00 H new ATOM 0 HD2 PRO A 11 12.096 -9.250 -3.293 1.00 0.00 H new ATOM 0 HD3 PRO A 11 12.324 -7.590 -3.806 1.00 0.00 H new ATOM 129 N PRO A 12 7.181 -9.337 -2.589 1.00 0.00 N ATOM 130 CA PRO A 12 6.411 -10.415 -1.993 1.00 0.00 C ATOM 131 C PRO A 12 6.557 -11.705 -2.803 1.00 0.00 C ATOM 132 O PRO A 12 7.131 -11.698 -3.891 1.00 0.00 O ATOM 133 CB PRO A 12 4.982 -9.901 -1.949 1.00 0.00 C ATOM 134 CG PRO A 12 4.922 -8.749 -2.939 1.00 0.00 C ATOM 135 CD PRO A 12 6.350 -8.363 -3.291 1.00 0.00 C ATOM 0 HA PRO A 12 6.757 -10.676 -0.993 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.276 -10.686 -2.220 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.718 -9.568 -0.945 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.374 -9.043 -3.834 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.393 -7.900 -2.506 1.00 0.00 H new ATOM 0 HD2 PRO A 12 6.517 -8.403 -4.367 1.00 0.00 H new ATOM 0 HD3 PRO A 12 6.576 -7.346 -2.971 1.00 0.00 H new ATOM 143 N GLU A 13 6.028 -12.782 -2.241 1.00 0.00 N ATOM 144 CA GLU A 13 6.093 -14.077 -2.897 1.00 0.00 C ATOM 145 C GLU A 13 4.712 -14.475 -3.423 1.00 0.00 C ATOM 146 O GLU A 13 4.430 -15.658 -3.604 1.00 0.00 O ATOM 147 CB GLU A 13 6.647 -15.144 -1.951 1.00 0.00 C ATOM 148 CG GLU A 13 5.981 -15.057 -0.576 1.00 0.00 C ATOM 149 CD GLU A 13 6.191 -16.349 0.217 1.00 0.00 C ATOM 150 OE1 GLU A 13 5.618 -17.375 -0.209 1.00 0.00 O ATOM 151 OE2 GLU A 13 6.919 -16.281 1.230 1.00 0.00 O ATOM 0 H GLU A 13 5.552 -12.784 -1.339 1.00 0.00 H new ATOM 0 HA GLU A 13 6.775 -14.000 -3.744 1.00 0.00 H new ATOM 0 HB2 GLU A 13 6.482 -16.134 -2.377 1.00 0.00 H new ATOM 0 HB3 GLU A 13 7.725 -15.018 -1.846 1.00 0.00 H new ATOM 0 HG2 GLU A 13 6.393 -14.214 -0.021 1.00 0.00 H new ATOM 0 HG3 GLU A 13 4.914 -14.869 -0.696 1.00 0.00 H new ATOM 158 N ASP A 14 3.888 -13.463 -3.655 1.00 0.00 N ATOM 159 CA ASP A 14 2.544 -13.692 -4.157 1.00 0.00 C ATOM 160 C ASP A 14 2.265 -12.730 -5.313 1.00 0.00 C ATOM 161 O ASP A 14 2.108 -11.529 -5.101 1.00 0.00 O ATOM 162 CB ASP A 14 1.499 -13.439 -3.069 1.00 0.00 C ATOM 163 CG ASP A 14 1.160 -14.654 -2.202 1.00 0.00 C ATOM 164 OD1 ASP A 14 1.112 -15.764 -2.775 1.00 0.00 O ATOM 165 OD2 ASP A 14 0.957 -14.445 -0.987 1.00 0.00 O ATOM 0 H ASP A 14 4.126 -12.483 -3.504 1.00 0.00 H new ATOM 0 HA ASP A 14 2.479 -14.729 -4.485 1.00 0.00 H new ATOM 0 HB2 ASP A 14 1.857 -12.638 -2.422 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.584 -13.082 -3.541 1.00 0.00 H new ATOM 170 N GLU A 15 2.212 -13.294 -6.511 1.00 0.00 N ATOM 171 CA GLU A 15 1.955 -12.501 -7.701 1.00 0.00 C ATOM 172 C GLU A 15 0.706 -11.639 -7.505 1.00 0.00 C ATOM 173 O GLU A 15 0.778 -10.413 -7.562 1.00 0.00 O ATOM 174 CB GLU A 15 1.817 -13.394 -8.935 1.00 0.00 C ATOM 175 CG GLU A 15 3.074 -13.327 -9.804 1.00 0.00 C ATOM 176 CD GLU A 15 2.990 -14.317 -10.968 1.00 0.00 C ATOM 177 OE1 GLU A 15 3.293 -15.505 -10.725 1.00 0.00 O ATOM 178 OE2 GLU A 15 2.625 -13.863 -12.074 1.00 0.00 O ATOM 0 H GLU A 15 2.343 -14.291 -6.683 1.00 0.00 H new ATOM 0 HA GLU A 15 2.806 -11.840 -7.865 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.639 -14.424 -8.625 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.950 -13.083 -9.518 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.200 -12.316 -10.191 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.952 -13.548 -9.197 1.00 0.00 H new ATOM 185 N GLU A 16 -0.410 -12.315 -7.277 1.00 0.00 N ATOM 186 CA GLU A 16 -1.673 -11.627 -7.072 1.00 0.00 C ATOM 187 C GLU A 16 -1.465 -10.380 -6.210 1.00 0.00 C ATOM 188 O GLU A 16 -2.156 -9.378 -6.384 1.00 0.00 O ATOM 189 CB GLU A 16 -2.711 -12.560 -6.444 1.00 0.00 C ATOM 190 CG GLU A 16 -3.239 -13.563 -7.471 1.00 0.00 C ATOM 191 CD GLU A 16 -4.454 -14.317 -6.927 1.00 0.00 C ATOM 192 OE1 GLU A 16 -5.407 -13.627 -6.505 1.00 0.00 O ATOM 193 OE2 GLU A 16 -4.403 -15.566 -6.947 1.00 0.00 O ATOM 0 H GLU A 16 -0.466 -13.332 -7.230 1.00 0.00 H new ATOM 0 HA GLU A 16 -2.055 -11.314 -8.044 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -2.265 -13.094 -5.605 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.538 -11.973 -6.045 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.512 -13.041 -8.388 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.453 -14.272 -7.730 1.00 0.00 H new ATOM 200 N ALA A 17 -0.508 -10.483 -5.299 1.00 0.00 N ATOM 201 CA ALA A 17 -0.199 -9.376 -4.409 1.00 0.00 C ATOM 202 C ALA A 17 0.664 -8.356 -5.153 1.00 0.00 C ATOM 203 O ALA A 17 0.318 -7.178 -5.223 1.00 0.00 O ATOM 204 CB ALA A 17 0.483 -9.910 -3.148 1.00 0.00 C ATOM 0 H ALA A 17 0.064 -11.316 -5.158 1.00 0.00 H new ATOM 0 HA ALA A 17 -1.111 -8.869 -4.095 1.00 0.00 H new ATOM 0 HB1 ALA A 17 0.715 -9.080 -2.481 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -0.184 -10.608 -2.641 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.405 -10.423 -3.422 1.00 0.00 H new ATOM 210 N LYS A 18 1.773 -8.845 -5.689 1.00 0.00 N ATOM 211 CA LYS A 18 2.689 -7.990 -6.425 1.00 0.00 C ATOM 212 C LYS A 18 1.888 -7.030 -7.306 1.00 0.00 C ATOM 213 O LYS A 18 2.338 -5.922 -7.592 1.00 0.00 O ATOM 214 CB LYS A 18 3.704 -8.834 -7.198 1.00 0.00 C ATOM 215 CG LYS A 18 5.124 -8.296 -7.006 1.00 0.00 C ATOM 216 CD LYS A 18 6.164 -9.387 -7.269 1.00 0.00 C ATOM 217 CE LYS A 18 6.829 -9.193 -8.633 1.00 0.00 C ATOM 218 NZ LYS A 18 6.045 -9.865 -9.693 1.00 0.00 N ATOM 0 H LYS A 18 2.058 -9.823 -5.628 1.00 0.00 H new ATOM 0 HA LYS A 18 3.275 -7.378 -5.739 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.655 -9.869 -6.860 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.451 -8.833 -8.258 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.293 -7.457 -7.681 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.239 -7.916 -5.991 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.921 -9.369 -6.485 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.687 -10.366 -7.229 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.914 -8.129 -8.855 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.842 -9.596 -8.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.511 -9.723 -10.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.986 -10.883 -9.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.087 -9.462 -9.725 1.00 0.00 H new ATOM 232 N ASN A 19 0.714 -7.491 -7.712 1.00 0.00 N ATOM 233 CA ASN A 19 -0.155 -6.687 -8.555 1.00 0.00 C ATOM 234 C ASN A 19 -1.077 -5.844 -7.673 1.00 0.00 C ATOM 235 O ASN A 19 -1.136 -4.624 -7.818 1.00 0.00 O ATOM 236 CB ASN A 19 -1.031 -7.571 -9.445 1.00 0.00 C ATOM 237 CG ASN A 19 -0.992 -7.095 -10.899 1.00 0.00 C ATOM 238 OD1 ASN A 19 -0.677 -5.955 -11.198 1.00 0.00 O ATOM 239 ND2 ASN A 19 -1.329 -8.030 -11.783 1.00 0.00 N ATOM 0 H ASN A 19 0.344 -8.411 -7.473 1.00 0.00 H new ATOM 0 HA ASN A 19 0.474 -6.055 -9.182 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.688 -8.604 -9.388 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -2.058 -7.555 -9.081 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -1.334 -7.812 -12.779 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -1.582 -8.965 -11.465 1.00 0.00 H new ATOM 246 N LEU A 20 -1.774 -6.527 -6.778 1.00 0.00 N ATOM 247 CA LEU A 20 -2.691 -5.856 -5.872 1.00 0.00 C ATOM 248 C LEU A 20 -1.962 -4.705 -5.176 1.00 0.00 C ATOM 249 O LEU A 20 -2.374 -3.550 -5.283 1.00 0.00 O ATOM 250 CB LEU A 20 -3.319 -6.861 -4.903 1.00 0.00 C ATOM 251 CG LEU A 20 -4.525 -7.639 -5.433 1.00 0.00 C ATOM 252 CD1 LEU A 20 -5.204 -8.428 -4.311 1.00 0.00 C ATOM 253 CD2 LEU A 20 -5.504 -6.710 -6.154 1.00 0.00 C ATOM 0 H LEU A 20 -1.723 -7.539 -6.660 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.522 -5.420 -6.426 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.552 -7.576 -4.605 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.623 -6.327 -4.003 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.169 -8.363 -6.166 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.058 -8.972 -4.714 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.494 -9.134 -3.882 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -5.545 -7.740 -3.537 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.352 -7.289 -6.521 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.858 -5.946 -5.461 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.000 -6.232 -6.994 1.00 0.00 H new ATOM 265 N ALA A 21 -0.893 -5.059 -4.479 1.00 0.00 N ATOM 266 CA ALA A 21 -0.103 -4.069 -3.766 1.00 0.00 C ATOM 267 C ALA A 21 0.118 -2.853 -4.669 1.00 0.00 C ATOM 268 O ALA A 21 -0.357 -1.759 -4.370 1.00 0.00 O ATOM 269 CB ALA A 21 1.212 -4.700 -3.306 1.00 0.00 C ATOM 0 H ALA A 21 -0.555 -6.017 -4.392 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.629 -3.727 -2.875 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.804 -3.958 -2.771 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.001 -5.540 -2.645 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.770 -5.053 -4.174 1.00 0.00 H new ATOM 275 N GLU A 22 0.841 -3.086 -5.755 1.00 0.00 N ATOM 276 CA GLU A 22 1.131 -2.024 -6.702 1.00 0.00 C ATOM 277 C GLU A 22 -0.150 -1.270 -7.063 1.00 0.00 C ATOM 278 O GLU A 22 -0.285 -0.086 -6.757 1.00 0.00 O ATOM 279 CB GLU A 22 1.812 -2.578 -7.955 1.00 0.00 C ATOM 280 CG GLU A 22 3.107 -1.820 -8.256 1.00 0.00 C ATOM 281 CD GLU A 22 3.270 -1.586 -9.759 1.00 0.00 C ATOM 282 OE1 GLU A 22 2.223 -1.461 -10.430 1.00 0.00 O ATOM 283 OE2 GLU A 22 4.437 -1.539 -10.203 1.00 0.00 O ATOM 0 H GLU A 22 1.234 -3.995 -6.000 1.00 0.00 H new ATOM 0 HA GLU A 22 1.822 -1.324 -6.232 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.030 -3.637 -7.817 1.00 0.00 H new ATOM 0 HB3 GLU A 22 1.135 -2.500 -8.806 1.00 0.00 H new ATOM 0 HG2 GLU A 22 3.102 -0.863 -7.734 1.00 0.00 H new ATOM 0 HG3 GLU A 22 3.959 -2.385 -7.878 1.00 0.00 H new ATOM 290 N LYS A 23 -1.059 -1.986 -7.708 1.00 0.00 N ATOM 291 CA LYS A 23 -2.325 -1.399 -8.114 1.00 0.00 C ATOM 292 C LYS A 23 -2.870 -0.536 -6.975 1.00 0.00 C ATOM 293 O LYS A 23 -2.982 0.682 -7.112 1.00 0.00 O ATOM 294 CB LYS A 23 -3.295 -2.487 -8.580 1.00 0.00 C ATOM 295 CG LYS A 23 -3.289 -2.610 -10.105 1.00 0.00 C ATOM 296 CD LYS A 23 -4.679 -2.978 -10.630 1.00 0.00 C ATOM 297 CE LYS A 23 -4.765 -4.471 -10.953 1.00 0.00 C ATOM 298 NZ LYS A 23 -5.073 -5.248 -9.731 1.00 0.00 N ATOM 0 H LYS A 23 -0.944 -2.968 -7.960 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.183 -0.742 -8.972 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.018 -3.442 -8.133 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.302 -2.254 -8.234 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.966 -1.668 -10.548 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.568 -3.369 -10.410 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.433 -2.719 -9.887 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.900 -2.395 -11.524 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.536 -4.643 -11.704 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.822 -4.812 -11.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.128 -6.259 -9.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.324 -5.097 -9.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.984 -4.934 -9.340 1.00 0.00 H new ATOM 312 N LEU A 24 -3.195 -1.200 -5.875 1.00 0.00 N ATOM 313 CA LEU A 24 -3.726 -0.508 -4.713 1.00 0.00 C ATOM 314 C LEU A 24 -2.964 0.804 -4.513 1.00 0.00 C ATOM 315 O LEU A 24 -3.569 1.873 -4.450 1.00 0.00 O ATOM 316 CB LEU A 24 -3.703 -1.424 -3.488 1.00 0.00 C ATOM 317 CG LEU A 24 -4.920 -1.338 -2.563 1.00 0.00 C ATOM 318 CD1 LEU A 24 -4.854 -0.086 -1.686 1.00 0.00 C ATOM 319 CD2 LEU A 24 -6.222 -1.409 -3.362 1.00 0.00 C ATOM 0 H LEU A 24 -3.101 -2.210 -5.764 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.773 -0.248 -4.870 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.604 -2.454 -3.831 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.811 -1.195 -2.905 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.904 -2.200 -1.896 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -5.730 -0.049 -1.038 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.952 -0.117 -1.075 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.833 0.801 -2.319 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -7.071 -1.346 -2.681 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.261 -0.580 -4.068 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.264 -2.352 -3.907 1.00 0.00 H new ATOM 331 N ALA A 25 -1.649 0.679 -4.420 1.00 0.00 N ATOM 332 CA ALA A 25 -0.798 1.842 -4.230 1.00 0.00 C ATOM 333 C ALA A 25 -1.056 2.847 -5.354 1.00 0.00 C ATOM 334 O ALA A 25 -1.543 3.949 -5.107 1.00 0.00 O ATOM 335 CB ALA A 25 0.665 1.400 -4.167 1.00 0.00 C ATOM 0 H ALA A 25 -1.151 -0.210 -4.473 1.00 0.00 H new ATOM 0 HA ALA A 25 -1.030 2.336 -3.287 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.303 2.272 -4.025 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.801 0.711 -3.334 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.935 0.901 -5.098 1.00 0.00 H new ATOM 341 N ARG A 26 -0.717 2.430 -6.566 1.00 0.00 N ATOM 342 CA ARG A 26 -0.906 3.280 -7.729 1.00 0.00 C ATOM 343 C ARG A 26 -2.251 4.004 -7.645 1.00 0.00 C ATOM 344 O ARG A 26 -2.362 5.164 -8.039 1.00 0.00 O ATOM 345 CB ARG A 26 -0.853 2.464 -9.022 1.00 0.00 C ATOM 346 CG ARG A 26 0.168 3.049 -9.999 1.00 0.00 C ATOM 347 CD ARG A 26 1.166 1.982 -10.454 1.00 0.00 C ATOM 348 NE ARG A 26 1.451 2.139 -11.898 1.00 0.00 N ATOM 349 CZ ARG A 26 2.414 1.474 -12.550 1.00 0.00 C ATOM 350 NH1 ARG A 26 3.190 0.602 -11.892 1.00 0.00 N ATOM 351 NH2 ARG A 26 2.601 1.680 -13.861 1.00 0.00 N ATOM 0 H ARG A 26 -0.313 1.515 -6.767 1.00 0.00 H new ATOM 0 HA ARG A 26 -0.097 4.010 -7.741 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.592 1.431 -8.793 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.839 2.448 -9.487 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -0.348 3.462 -10.866 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.702 3.872 -9.523 1.00 0.00 H new ATOM 0 HD2 ARG A 26 2.089 2.068 -9.881 1.00 0.00 H new ATOM 0 HD3 ARG A 26 0.762 0.988 -10.260 1.00 0.00 H new ATOM 0 HE ARG A 26 0.878 2.794 -12.430 1.00 0.00 H new ATOM 0 HH11 ARG A 26 3.048 0.444 -10.894 1.00 0.00 H new ATOM 0 HH12 ARG A 26 3.923 0.096 -12.389 1.00 0.00 H new ATOM 0 HH21 ARG A 26 2.010 2.343 -14.362 1.00 0.00 H new ATOM 0 HH22 ARG A 26 3.334 1.174 -14.357 1.00 0.00 H new ATOM 365 N PHE A 27 -3.241 3.289 -7.130 1.00 0.00 N ATOM 366 CA PHE A 27 -4.574 3.848 -6.990 1.00 0.00 C ATOM 367 C PHE A 27 -4.640 4.821 -5.811 1.00 0.00 C ATOM 368 O PHE A 27 -4.955 5.996 -5.988 1.00 0.00 O ATOM 369 CB PHE A 27 -5.524 2.678 -6.724 1.00 0.00 C ATOM 370 CG PHE A 27 -6.831 3.082 -6.038 1.00 0.00 C ATOM 371 CD1 PHE A 27 -7.607 4.061 -6.576 1.00 0.00 C ATOM 372 CD2 PHE A 27 -7.217 2.461 -4.891 1.00 0.00 C ATOM 373 CE1 PHE A 27 -8.820 4.435 -5.940 1.00 0.00 C ATOM 374 CE2 PHE A 27 -8.430 2.836 -4.255 1.00 0.00 C ATOM 375 CZ PHE A 27 -9.206 3.815 -4.792 1.00 0.00 C ATOM 0 H PHE A 27 -3.146 2.327 -6.805 1.00 0.00 H new ATOM 0 HA PHE A 27 -4.845 4.395 -7.893 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -5.758 2.191 -7.671 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -5.013 1.942 -6.104 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -7.300 4.554 -7.487 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -6.601 1.683 -4.464 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -9.437 5.212 -6.368 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -8.736 2.343 -3.344 1.00 0.00 H new ATOM 0 HZ PHE A 27 -10.128 4.100 -4.308 1.00 0.00 H new ATOM 385 N ILE A 28 -4.336 4.295 -4.634 1.00 0.00 N ATOM 386 CA ILE A 28 -4.356 5.102 -3.426 1.00 0.00 C ATOM 387 C ILE A 28 -3.459 6.326 -3.621 1.00 0.00 C ATOM 388 O ILE A 28 -3.686 7.370 -3.010 1.00 0.00 O ATOM 389 CB ILE A 28 -3.982 4.254 -2.208 1.00 0.00 C ATOM 390 CG1 ILE A 28 -5.161 3.386 -1.762 1.00 0.00 C ATOM 391 CG2 ILE A 28 -3.453 5.130 -1.071 1.00 0.00 C ATOM 392 CD1 ILE A 28 -4.807 2.583 -0.509 1.00 0.00 C ATOM 0 H ILE A 28 -4.074 3.320 -4.491 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.363 5.471 -3.232 1.00 0.00 H new ATOM 0 HB ILE A 28 -3.176 3.579 -2.496 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -6.027 4.017 -1.561 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -5.442 2.706 -2.567 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -3.195 4.502 -0.218 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -2.566 5.667 -1.408 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -4.220 5.846 -0.776 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -5.662 1.975 -0.213 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -3.956 1.935 -0.720 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -4.550 3.266 0.301 1.00 0.00 H new ATOM 404 N ALA A 29 -2.460 6.158 -4.474 1.00 0.00 N ATOM 405 CA ALA A 29 -1.528 7.237 -4.757 1.00 0.00 C ATOM 406 C ALA A 29 -2.215 8.279 -5.642 1.00 0.00 C ATOM 407 O ALA A 29 -1.863 9.458 -5.606 1.00 0.00 O ATOM 408 CB ALA A 29 -0.266 6.664 -5.404 1.00 0.00 C ATOM 0 H ALA A 29 -2.275 5.291 -4.979 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.225 7.735 -3.836 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.433 7.473 -5.616 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.200 5.951 -4.724 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.531 6.160 -6.333 1.00 0.00 H new ATOM 414 N ASP A 30 -3.183 7.808 -6.414 1.00 0.00 N ATOM 415 CA ASP A 30 -3.922 8.685 -7.306 1.00 0.00 C ATOM 416 C ASP A 30 -4.971 9.457 -6.503 1.00 0.00 C ATOM 417 O ASP A 30 -5.699 10.280 -7.055 1.00 0.00 O ATOM 418 CB ASP A 30 -4.651 7.884 -8.387 1.00 0.00 C ATOM 419 CG ASP A 30 -3.893 7.743 -9.709 1.00 0.00 C ATOM 420 OD1 ASP A 30 -3.558 8.799 -10.287 1.00 0.00 O ATOM 421 OD2 ASP A 30 -3.665 6.581 -10.111 1.00 0.00 O ATOM 0 H ASP A 30 -3.473 6.830 -6.440 1.00 0.00 H new ATOM 0 HA ASP A 30 -3.210 9.363 -7.777 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -4.863 6.888 -7.999 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -5.611 8.360 -8.585 1.00 0.00 H new ATOM 426 N GLY A 31 -5.014 9.163 -5.211 1.00 0.00 N ATOM 427 CA GLY A 31 -5.961 9.820 -4.326 1.00 0.00 C ATOM 428 C GLY A 31 -5.235 10.607 -3.233 1.00 0.00 C ATOM 429 O GLY A 31 -4.442 11.500 -3.529 1.00 0.00 O ATOM 0 H GLY A 31 -4.409 8.479 -4.757 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -6.596 10.493 -4.902 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -6.615 9.076 -3.870 1.00 0.00 H new ATOM 433 N GLY A 32 -5.532 10.248 -1.993 1.00 0.00 N ATOM 434 CA GLY A 32 -4.918 10.910 -0.855 1.00 0.00 C ATOM 435 C GLY A 32 -5.352 10.257 0.459 1.00 0.00 C ATOM 436 O GLY A 32 -5.438 9.033 0.549 1.00 0.00 O ATOM 0 H GLY A 32 -6.190 9.507 -1.751 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.833 10.866 -0.946 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.195 11.964 -0.850 1.00 0.00 H new ATOM 440 N PRO A 33 -5.620 11.124 1.471 1.00 0.00 N ATOM 441 CA PRO A 33 -6.043 10.644 2.776 1.00 0.00 C ATOM 442 C PRO A 33 -7.499 10.178 2.743 1.00 0.00 C ATOM 443 O PRO A 33 -8.029 9.712 3.751 1.00 0.00 O ATOM 444 CB PRO A 33 -5.815 11.815 3.718 1.00 0.00 C ATOM 445 CG PRO A 33 -5.714 13.048 2.835 1.00 0.00 C ATOM 446 CD PRO A 33 -5.529 12.580 1.401 1.00 0.00 C ATOM 0 HA PRO A 33 -5.481 9.770 3.105 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -6.636 11.910 4.429 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -4.904 11.676 4.300 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -6.614 13.657 2.925 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -4.875 13.671 3.144 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -6.297 12.994 0.747 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -4.566 12.898 1.002 1.00 0.00 H new ATOM 454 N GLU A 34 -8.107 10.319 1.574 1.00 0.00 N ATOM 455 CA GLU A 34 -9.492 9.918 1.397 1.00 0.00 C ATOM 456 C GLU A 34 -9.565 8.500 0.828 1.00 0.00 C ATOM 457 O GLU A 34 -10.313 7.663 1.331 1.00 0.00 O ATOM 458 CB GLU A 34 -10.239 10.907 0.500 1.00 0.00 C ATOM 459 CG GLU A 34 -11.734 10.919 0.824 1.00 0.00 C ATOM 460 CD GLU A 34 -12.540 11.515 -0.332 1.00 0.00 C ATOM 461 OE1 GLU A 34 -12.198 11.190 -1.490 1.00 0.00 O ATOM 462 OE2 GLU A 34 -13.481 12.282 -0.033 1.00 0.00 O ATOM 0 H GLU A 34 -7.665 10.706 0.740 1.00 0.00 H new ATOM 0 HA GLU A 34 -9.979 9.923 2.372 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -9.826 11.907 0.633 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -10.092 10.638 -0.546 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -12.075 9.903 1.024 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -11.909 11.498 1.731 1.00 0.00 H new ATOM 469 N VAL A 35 -8.778 8.273 -0.214 1.00 0.00 N ATOM 470 CA VAL A 35 -8.744 6.970 -0.857 1.00 0.00 C ATOM 471 C VAL A 35 -8.225 5.929 0.137 1.00 0.00 C ATOM 472 O VAL A 35 -8.770 4.830 0.232 1.00 0.00 O ATOM 473 CB VAL A 35 -7.911 7.041 -2.138 1.00 0.00 C ATOM 474 CG1 VAL A 35 -6.414 7.017 -1.821 1.00 0.00 C ATOM 475 CG2 VAL A 35 -8.286 5.910 -3.099 1.00 0.00 C ATOM 0 H VAL A 35 -8.159 8.970 -0.629 1.00 0.00 H new ATOM 0 HA VAL A 35 -9.747 6.664 -1.154 1.00 0.00 H new ATOM 0 HB VAL A 35 -8.134 7.987 -2.631 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -5.845 7.069 -2.749 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -6.161 7.871 -1.192 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -6.168 6.094 -1.295 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -7.679 5.983 -4.002 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -8.106 4.949 -2.618 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -9.340 5.991 -3.363 1.00 0.00 H new ATOM 485 N GLU A 36 -7.178 6.312 0.853 1.00 0.00 N ATOM 486 CA GLU A 36 -6.580 5.425 1.837 1.00 0.00 C ATOM 487 C GLU A 36 -7.608 5.046 2.905 1.00 0.00 C ATOM 488 O GLU A 36 -7.387 4.118 3.682 1.00 0.00 O ATOM 489 CB GLU A 36 -5.342 6.064 2.469 1.00 0.00 C ATOM 490 CG GLU A 36 -5.721 6.900 3.693 1.00 0.00 C ATOM 491 CD GLU A 36 -4.491 7.586 4.291 1.00 0.00 C ATOM 492 OE1 GLU A 36 -3.374 7.130 3.967 1.00 0.00 O ATOM 493 OE2 GLU A 36 -4.697 8.552 5.058 1.00 0.00 O ATOM 0 H GLU A 36 -6.729 7.224 0.772 1.00 0.00 H new ATOM 0 HA GLU A 36 -6.260 4.514 1.330 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -4.635 5.287 2.760 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -4.839 6.694 1.735 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -6.459 7.651 3.411 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -6.187 6.262 4.444 1.00 0.00 H new ATOM 500 N THR A 37 -8.709 5.783 2.909 1.00 0.00 N ATOM 501 CA THR A 37 -9.771 5.535 3.869 1.00 0.00 C ATOM 502 C THR A 37 -10.802 4.567 3.285 1.00 0.00 C ATOM 503 O THR A 37 -10.986 3.466 3.802 1.00 0.00 O ATOM 504 CB THR A 37 -10.367 6.885 4.273 1.00 0.00 C ATOM 505 OG1 THR A 37 -9.254 7.620 4.774 1.00 0.00 O ATOM 506 CG2 THR A 37 -11.310 6.774 5.473 1.00 0.00 C ATOM 0 H THR A 37 -8.889 6.552 2.263 1.00 0.00 H new ATOM 0 HA THR A 37 -9.388 5.050 4.767 1.00 0.00 H new ATOM 0 HB THR A 37 -10.905 7.311 3.427 1.00 0.00 H new ATOM 0 HG1 THR A 37 -8.955 8.263 4.097 1.00 0.00 H new ATOM 0 HG21 THR A 37 -11.705 7.760 5.718 1.00 0.00 H new ATOM 0 HG22 THR A 37 -12.134 6.104 5.228 1.00 0.00 H new ATOM 0 HG23 THR A 37 -10.764 6.379 6.330 1.00 0.00 H new ATOM 514 N ILE A 38 -11.446 5.011 2.216 1.00 0.00 N ATOM 515 CA ILE A 38 -12.453 4.197 1.557 1.00 0.00 C ATOM 516 C ILE A 38 -11.801 2.922 1.020 1.00 0.00 C ATOM 517 O ILE A 38 -12.358 1.833 1.149 1.00 0.00 O ATOM 518 CB ILE A 38 -13.184 5.012 0.488 1.00 0.00 C ATOM 519 CG1 ILE A 38 -14.135 6.027 1.126 1.00 0.00 C ATOM 520 CG2 ILE A 38 -13.905 4.095 -0.502 1.00 0.00 C ATOM 521 CD1 ILE A 38 -13.441 7.375 1.329 1.00 0.00 C ATOM 0 H ILE A 38 -11.290 5.924 1.790 1.00 0.00 H new ATOM 0 HA ILE A 38 -13.219 3.888 2.268 1.00 0.00 H new ATOM 0 HB ILE A 38 -12.443 5.577 -0.077 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -15.012 6.157 0.492 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -14.488 5.647 2.085 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -14.417 4.699 -1.251 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -13.179 3.447 -0.993 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -14.634 3.485 0.032 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -14.138 8.078 1.784 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -12.578 7.245 1.983 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -13.111 7.763 0.365 1.00 0.00 H new ATOM 533 N ALA A 39 -10.628 3.100 0.428 1.00 0.00 N ATOM 534 CA ALA A 39 -9.894 1.976 -0.129 1.00 0.00 C ATOM 535 C ALA A 39 -9.624 0.951 0.974 1.00 0.00 C ATOM 536 O ALA A 39 -9.720 -0.253 0.744 1.00 0.00 O ATOM 537 CB ALA A 39 -8.607 2.482 -0.783 1.00 0.00 C ATOM 0 H ALA A 39 -10.169 4.005 0.322 1.00 0.00 H new ATOM 0 HA ALA A 39 -10.480 1.480 -0.903 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -8.056 1.640 -1.201 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -8.855 3.184 -1.579 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -7.992 2.983 -0.036 1.00 0.00 H new ATOM 543 N LEU A 40 -9.291 1.467 2.148 1.00 0.00 N ATOM 544 CA LEU A 40 -9.006 0.612 3.288 1.00 0.00 C ATOM 545 C LEU A 40 -10.322 0.091 3.871 1.00 0.00 C ATOM 546 O LEU A 40 -10.434 -1.088 4.201 1.00 0.00 O ATOM 547 CB LEU A 40 -8.131 1.347 4.305 1.00 0.00 C ATOM 548 CG LEU A 40 -6.681 1.596 3.886 1.00 0.00 C ATOM 549 CD1 LEU A 40 -5.932 2.398 4.953 1.00 0.00 C ATOM 550 CD2 LEU A 40 -5.973 0.281 3.555 1.00 0.00 C ATOM 0 H LEU A 40 -9.212 2.467 2.335 1.00 0.00 H new ATOM 0 HA LEU A 40 -8.428 -0.258 2.976 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -8.595 2.308 4.526 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -8.127 0.774 5.232 1.00 0.00 H new ATOM 0 HG LEU A 40 -6.686 2.197 2.976 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -4.904 2.561 4.630 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -6.424 3.360 5.097 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -5.934 1.845 5.892 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -4.944 0.486 3.260 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -5.977 -0.365 4.433 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -6.493 -0.216 2.736 1.00 0.00 H new ATOM 562 N GLN A 41 -11.283 0.996 3.979 1.00 0.00 N ATOM 563 CA GLN A 41 -12.586 0.643 4.516 1.00 0.00 C ATOM 564 C GLN A 41 -13.229 -0.457 3.669 1.00 0.00 C ATOM 565 O GLN A 41 -13.836 -1.383 4.205 1.00 0.00 O ATOM 566 CB GLN A 41 -13.495 1.871 4.602 1.00 0.00 C ATOM 567 CG GLN A 41 -14.320 1.854 5.891 1.00 0.00 C ATOM 568 CD GLN A 41 -15.641 1.109 5.686 1.00 0.00 C ATOM 569 OE1 GLN A 41 -15.706 0.074 5.043 1.00 0.00 O ATOM 570 NE2 GLN A 41 -16.686 1.691 6.267 1.00 0.00 N ATOM 0 H GLN A 41 -11.186 1.973 3.704 1.00 0.00 H new ATOM 0 HA GLN A 41 -12.449 0.262 5.528 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -12.891 2.778 4.564 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -14.161 1.896 3.740 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -13.748 1.376 6.687 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -14.521 2.876 6.212 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -16.561 2.557 6.791 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -17.612 1.271 6.189 1.00 0.00 H new ATOM 579 N ASN A 42 -13.075 -0.318 2.361 1.00 0.00 N ATOM 580 CA ASN A 42 -13.633 -1.289 1.434 1.00 0.00 C ATOM 581 C ASN A 42 -12.763 -2.547 1.435 1.00 0.00 C ATOM 582 O ASN A 42 -13.261 -3.650 1.657 1.00 0.00 O ATOM 583 CB ASN A 42 -13.662 -0.736 0.008 1.00 0.00 C ATOM 584 CG ASN A 42 -14.981 -1.079 -0.686 1.00 0.00 C ATOM 585 OD1 ASN A 42 -15.456 -2.203 -0.653 1.00 0.00 O ATOM 586 ND2 ASN A 42 -15.545 -0.052 -1.315 1.00 0.00 N ATOM 0 H ASN A 42 -12.572 0.452 1.920 1.00 0.00 H new ATOM 0 HA ASN A 42 -14.650 -1.514 1.754 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -13.529 0.346 0.031 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -12.829 -1.147 -0.562 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -16.428 -0.179 -1.809 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -15.094 0.863 -1.303 1.00 0.00 H new ATOM 593 N ASN A 43 -11.478 -2.340 1.186 1.00 0.00 N ATOM 594 CA ASN A 43 -10.534 -3.444 1.155 1.00 0.00 C ATOM 595 C ASN A 43 -10.832 -4.396 2.315 1.00 0.00 C ATOM 596 O ASN A 43 -10.585 -5.597 2.216 1.00 0.00 O ATOM 597 CB ASN A 43 -9.097 -2.945 1.310 1.00 0.00 C ATOM 598 CG ASN A 43 -8.526 -2.490 -0.035 1.00 0.00 C ATOM 599 OD1 ASN A 43 -8.879 -2.991 -1.089 1.00 0.00 O ATOM 600 ND2 ASN A 43 -7.627 -1.515 0.061 1.00 0.00 N ATOM 0 H ASN A 43 -11.069 -1.424 1.004 1.00 0.00 H new ATOM 0 HA ASN A 43 -10.638 -3.950 0.195 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -9.070 -2.118 2.019 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -8.475 -3.739 1.723 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -7.188 -1.142 -0.780 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -7.377 -1.140 0.976 1.00 0.00 H new ATOM 607 N ARG A 44 -11.357 -3.824 3.389 1.00 0.00 N ATOM 608 CA ARG A 44 -11.691 -4.606 4.566 1.00 0.00 C ATOM 609 C ARG A 44 -12.422 -5.889 4.162 1.00 0.00 C ATOM 610 O ARG A 44 -11.995 -6.987 4.514 1.00 0.00 O ATOM 611 CB ARG A 44 -12.572 -3.806 5.528 1.00 0.00 C ATOM 612 CG ARG A 44 -11.794 -2.642 6.145 1.00 0.00 C ATOM 613 CD ARG A 44 -11.966 -2.612 7.665 1.00 0.00 C ATOM 614 NE ARG A 44 -10.715 -2.153 8.307 1.00 0.00 N ATOM 615 CZ ARG A 44 -9.569 -2.847 8.303 1.00 0.00 C ATOM 616 NH1 ARG A 44 -9.510 -4.038 7.691 1.00 0.00 N ATOM 617 NH2 ARG A 44 -8.483 -2.352 8.912 1.00 0.00 N ATOM 0 H ARG A 44 -11.559 -2.827 3.468 1.00 0.00 H new ATOM 0 HA ARG A 44 -10.759 -4.859 5.071 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -13.444 -3.424 4.996 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -12.942 -4.460 6.318 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -10.737 -2.735 5.897 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -12.141 -1.701 5.718 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -12.787 -1.947 7.933 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -12.228 -3.605 8.029 1.00 0.00 H new ATOM 0 HE ARG A 44 -10.725 -1.251 8.783 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -10.337 -4.415 7.229 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -8.638 -4.567 7.688 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -8.528 -1.446 9.379 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -7.611 -2.881 8.909 1.00 0.00 H new ATOM 631 N GLU A 45 -13.511 -5.705 3.430 1.00 0.00 N ATOM 632 CA GLU A 45 -14.305 -6.833 2.975 1.00 0.00 C ATOM 633 C GLU A 45 -13.447 -7.782 2.135 1.00 0.00 C ATOM 634 O GLU A 45 -13.363 -8.973 2.430 1.00 0.00 O ATOM 635 CB GLU A 45 -15.529 -6.360 2.188 1.00 0.00 C ATOM 636 CG GLU A 45 -16.717 -6.112 3.120 1.00 0.00 C ATOM 637 CD GLU A 45 -17.761 -5.217 2.450 1.00 0.00 C ATOM 638 OE1 GLU A 45 -17.347 -4.170 1.907 1.00 0.00 O ATOM 639 OE2 GLU A 45 -18.950 -5.599 2.496 1.00 0.00 O ATOM 0 H GLU A 45 -13.862 -4.792 3.141 1.00 0.00 H new ATOM 0 HA GLU A 45 -14.663 -7.376 3.850 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -15.288 -5.444 1.649 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -15.797 -7.108 1.442 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -17.172 -7.063 3.397 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -16.370 -5.645 4.042 1.00 0.00 H new ATOM 646 N ASN A 46 -12.832 -7.218 1.106 1.00 0.00 N ATOM 647 CA ASN A 46 -11.983 -7.999 0.222 1.00 0.00 C ATOM 648 C ASN A 46 -10.920 -8.724 1.050 1.00 0.00 C ATOM 649 O ASN A 46 -10.295 -8.125 1.925 1.00 0.00 O ATOM 650 CB ASN A 46 -11.265 -7.101 -0.787 1.00 0.00 C ATOM 651 CG ASN A 46 -12.168 -6.785 -1.981 1.00 0.00 C ATOM 652 OD1 ASN A 46 -12.712 -7.663 -2.630 1.00 0.00 O ATOM 653 ND2 ASN A 46 -12.298 -5.486 -2.232 1.00 0.00 N ATOM 0 H ASN A 46 -12.905 -6.230 0.865 1.00 0.00 H new ATOM 0 HA ASN A 46 -12.615 -8.708 -0.312 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -10.961 -6.174 -0.302 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -10.356 -7.592 -1.134 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -12.881 -5.172 -3.008 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -11.814 -4.803 -1.649 1.00 0.00 H new ATOM 660 N GLN A 47 -10.749 -10.002 0.746 1.00 0.00 N ATOM 661 CA GLN A 47 -9.772 -10.814 1.452 1.00 0.00 C ATOM 662 C GLN A 47 -8.414 -10.740 0.751 1.00 0.00 C ATOM 663 O GLN A 47 -7.373 -10.739 1.406 1.00 0.00 O ATOM 664 CB GLN A 47 -10.249 -12.263 1.573 1.00 0.00 C ATOM 665 CG GLN A 47 -9.931 -12.831 2.957 1.00 0.00 C ATOM 666 CD GLN A 47 -10.183 -14.340 3.001 1.00 0.00 C ATOM 667 OE1 GLN A 47 -11.076 -14.865 2.358 1.00 0.00 O ATOM 668 NE2 GLN A 47 -9.347 -15.005 3.794 1.00 0.00 N ATOM 0 H GLN A 47 -11.270 -10.495 0.021 1.00 0.00 H new ATOM 0 HA GLN A 47 -9.660 -10.418 2.461 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -11.323 -12.312 1.394 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -9.770 -12.873 0.807 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -8.891 -12.625 3.208 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -10.545 -12.334 3.708 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -8.621 -14.503 4.305 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -9.432 -16.017 3.891 1.00 0.00 H new ATOM 677 N ALA A 48 -8.469 -10.681 -0.571 1.00 0.00 N ATOM 678 CA ALA A 48 -7.256 -10.607 -1.368 1.00 0.00 C ATOM 679 C ALA A 48 -6.308 -9.578 -0.751 1.00 0.00 C ATOM 680 O ALA A 48 -5.165 -9.897 -0.426 1.00 0.00 O ATOM 681 CB ALA A 48 -7.617 -10.273 -2.817 1.00 0.00 C ATOM 0 H ALA A 48 -9.335 -10.683 -1.111 1.00 0.00 H new ATOM 0 HA ALA A 48 -6.741 -11.568 -1.374 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -6.707 -10.217 -3.415 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -8.268 -11.050 -3.218 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -8.133 -9.314 -2.851 1.00 0.00 H new ATOM 687 N PHE A 49 -6.816 -8.362 -0.608 1.00 0.00 N ATOM 688 CA PHE A 49 -6.028 -7.284 -0.036 1.00 0.00 C ATOM 689 C PHE A 49 -5.766 -7.527 1.452 1.00 0.00 C ATOM 690 O PHE A 49 -6.173 -6.729 2.296 1.00 0.00 O ATOM 691 CB PHE A 49 -6.845 -6.000 -0.195 1.00 0.00 C ATOM 692 CG PHE A 49 -6.918 -5.483 -1.633 1.00 0.00 C ATOM 693 CD1 PHE A 49 -5.810 -4.960 -2.224 1.00 0.00 C ATOM 694 CD2 PHE A 49 -8.090 -5.547 -2.320 1.00 0.00 C ATOM 695 CE1 PHE A 49 -5.878 -4.480 -3.559 1.00 0.00 C ATOM 696 CE2 PHE A 49 -8.157 -5.067 -3.655 1.00 0.00 C ATOM 697 CZ PHE A 49 -7.050 -4.544 -4.246 1.00 0.00 C ATOM 0 H PHE A 49 -7.764 -8.100 -0.879 1.00 0.00 H new ATOM 0 HA PHE A 49 -5.064 -7.218 -0.541 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -7.857 -6.178 0.168 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -6.412 -5.225 0.437 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -4.879 -4.910 -1.678 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -8.969 -5.963 -1.851 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -4.999 -4.064 -4.029 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -9.088 -5.117 -4.201 1.00 0.00 H new ATOM 0 HZ PHE A 49 -7.101 -4.179 -5.261 1.00 0.00 H new ATOM 707 N SER A 50 -5.088 -8.631 1.728 1.00 0.00 N ATOM 708 CA SER A 50 -4.767 -8.988 3.100 1.00 0.00 C ATOM 709 C SER A 50 -3.426 -8.370 3.501 1.00 0.00 C ATOM 710 O SER A 50 -3.198 -8.083 4.675 1.00 0.00 O ATOM 711 CB SER A 50 -4.725 -10.507 3.278 1.00 0.00 C ATOM 712 OG SER A 50 -4.072 -11.154 2.189 1.00 0.00 O ATOM 0 H SER A 50 -4.752 -9.290 1.026 1.00 0.00 H new ATOM 0 HA SER A 50 -5.550 -8.594 3.748 1.00 0.00 H new ATOM 0 HB2 SER A 50 -4.208 -10.749 4.206 1.00 0.00 H new ATOM 0 HB3 SER A 50 -5.741 -10.890 3.370 1.00 0.00 H new ATOM 0 HG SER A 50 -4.064 -12.122 2.341 1.00 0.00 H new ATOM 718 N PHE A 51 -2.574 -8.183 2.504 1.00 0.00 N ATOM 719 CA PHE A 51 -1.262 -7.604 2.738 1.00 0.00 C ATOM 720 C PHE A 51 -1.381 -6.201 3.337 1.00 0.00 C ATOM 721 O PHE A 51 -0.403 -5.653 3.841 1.00 0.00 O ATOM 722 CB PHE A 51 -0.566 -7.509 1.379 1.00 0.00 C ATOM 723 CG PHE A 51 -1.237 -6.541 0.403 1.00 0.00 C ATOM 724 CD1 PHE A 51 -2.212 -6.985 -0.434 1.00 0.00 C ATOM 725 CD2 PHE A 51 -0.857 -5.235 0.372 1.00 0.00 C ATOM 726 CE1 PHE A 51 -2.835 -6.086 -1.340 1.00 0.00 C ATOM 727 CE2 PHE A 51 -1.480 -4.336 -0.534 1.00 0.00 C ATOM 728 CZ PHE A 51 -2.455 -4.781 -1.371 1.00 0.00 C ATOM 0 H PHE A 51 -2.767 -8.422 1.531 1.00 0.00 H new ATOM 0 HA PHE A 51 -0.702 -8.223 3.439 1.00 0.00 H new ATOM 0 HB2 PHE A 51 0.467 -7.196 1.532 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -0.535 -8.501 0.928 1.00 0.00 H new ATOM 0 HD1 PHE A 51 -2.513 -8.022 -0.410 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -0.082 -4.882 1.036 1.00 0.00 H new ATOM 0 HE1 PHE A 51 -3.610 -6.439 -2.004 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -1.179 -3.299 -0.558 1.00 0.00 H new ATOM 0 HZ PHE A 51 -2.928 -4.097 -2.061 1.00 0.00 H new ATOM 738 N LEU A 52 -2.589 -5.661 3.261 1.00 0.00 N ATOM 739 CA LEU A 52 -2.848 -4.332 3.789 1.00 0.00 C ATOM 740 C LEU A 52 -2.985 -4.410 5.310 1.00 0.00 C ATOM 741 O LEU A 52 -2.867 -3.399 6.000 1.00 0.00 O ATOM 742 CB LEU A 52 -4.060 -3.707 3.094 1.00 0.00 C ATOM 743 CG LEU A 52 -3.913 -3.449 1.593 1.00 0.00 C ATOM 744 CD1 LEU A 52 -5.231 -2.960 0.989 1.00 0.00 C ATOM 745 CD2 LEU A 52 -2.761 -2.481 1.313 1.00 0.00 C ATOM 0 H LEU A 52 -3.398 -6.119 2.842 1.00 0.00 H new ATOM 0 HA LEU A 52 -2.010 -3.668 3.578 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -4.919 -4.360 3.248 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -4.287 -2.761 3.585 1.00 0.00 H new ATOM 0 HG LEU A 52 -3.666 -4.393 1.107 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -5.099 -2.784 -0.079 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -6.003 -3.715 1.140 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -5.532 -2.032 1.475 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -2.678 -2.315 0.239 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -2.953 -1.532 1.813 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -1.830 -2.906 1.687 1.00 0.00 H new ATOM 757 N TYR A 53 -3.231 -5.621 5.789 1.00 0.00 N ATOM 758 CA TYR A 53 -3.384 -5.844 7.217 1.00 0.00 C ATOM 759 C TYR A 53 -2.295 -6.779 7.746 1.00 0.00 C ATOM 760 O TYR A 53 -2.583 -7.716 8.489 1.00 0.00 O ATOM 761 CB TYR A 53 -4.747 -6.517 7.394 1.00 0.00 C ATOM 762 CG TYR A 53 -5.821 -6.011 6.429 1.00 0.00 C ATOM 763 CD1 TYR A 53 -6.129 -4.666 6.382 1.00 0.00 C ATOM 764 CD2 TYR A 53 -6.482 -6.899 5.605 1.00 0.00 C ATOM 765 CE1 TYR A 53 -7.139 -4.190 5.474 1.00 0.00 C ATOM 766 CE2 TYR A 53 -7.493 -6.422 4.697 1.00 0.00 C ATOM 767 CZ TYR A 53 -7.772 -5.091 4.676 1.00 0.00 C ATOM 768 OH TYR A 53 -8.726 -4.642 3.818 1.00 0.00 O ATOM 0 H TYR A 53 -3.328 -6.458 5.214 1.00 0.00 H new ATOM 0 HA TYR A 53 -3.307 -4.904 7.763 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -4.630 -7.592 7.260 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -5.089 -6.359 8.417 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -5.612 -3.971 7.027 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -6.241 -7.951 5.641 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -7.389 -3.140 5.427 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -8.018 -7.106 4.047 1.00 0.00 H new ATOM 0 HH TYR A 53 -8.852 -5.295 3.098 1.00 0.00 H new ATOM 778 N ASP A 54 -1.066 -6.492 7.342 1.00 0.00 N ATOM 779 CA ASP A 54 0.068 -7.295 7.766 1.00 0.00 C ATOM 780 C ASP A 54 1.362 -6.643 7.275 1.00 0.00 C ATOM 781 O ASP A 54 1.691 -6.723 6.093 1.00 0.00 O ATOM 782 CB ASP A 54 -0.004 -8.705 7.176 1.00 0.00 C ATOM 783 CG ASP A 54 0.844 -9.753 7.900 1.00 0.00 C ATOM 784 OD1 ASP A 54 2.038 -9.461 8.123 1.00 0.00 O ATOM 785 OD2 ASP A 54 0.278 -10.823 8.213 1.00 0.00 O ATOM 0 H ASP A 54 -0.831 -5.714 6.725 1.00 0.00 H new ATOM 0 HA ASP A 54 0.048 -7.358 8.854 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -1.044 -9.033 7.183 1.00 0.00 H new ATOM 0 HB3 ASP A 54 0.310 -8.663 6.133 1.00 0.00 H new ATOM 790 N PRO A 55 2.078 -5.995 8.232 1.00 0.00 N ATOM 791 CA PRO A 55 3.329 -5.329 7.909 1.00 0.00 C ATOM 792 C PRO A 55 4.454 -6.346 7.705 1.00 0.00 C ATOM 793 O PRO A 55 5.152 -6.309 6.693 1.00 0.00 O ATOM 794 CB PRO A 55 3.584 -4.385 9.072 1.00 0.00 C ATOM 795 CG PRO A 55 2.720 -4.890 10.216 1.00 0.00 C ATOM 796 CD PRO A 55 1.719 -5.880 9.642 1.00 0.00 C ATOM 0 HA PRO A 55 3.282 -4.778 6.970 1.00 0.00 H new ATOM 0 HB2 PRO A 55 4.638 -4.383 9.350 1.00 0.00 H new ATOM 0 HB3 PRO A 55 3.322 -3.360 8.808 1.00 0.00 H new ATOM 0 HG2 PRO A 55 3.336 -5.368 10.977 1.00 0.00 H new ATOM 0 HG3 PRO A 55 2.203 -4.061 10.699 1.00 0.00 H new ATOM 0 HD2 PRO A 55 1.782 -6.844 10.146 1.00 0.00 H new ATOM 0 HD3 PRO A 55 0.696 -5.523 9.762 1.00 0.00 H new ATOM 804 N ASN A 56 4.596 -7.228 8.683 1.00 0.00 N ATOM 805 CA ASN A 56 5.624 -8.252 8.624 1.00 0.00 C ATOM 806 C ASN A 56 5.669 -8.843 7.213 1.00 0.00 C ATOM 807 O ASN A 56 6.725 -9.272 6.749 1.00 0.00 O ATOM 808 CB ASN A 56 5.327 -9.390 9.603 1.00 0.00 C ATOM 809 CG ASN A 56 5.069 -8.848 11.010 1.00 0.00 C ATOM 810 OD1 ASN A 56 4.103 -8.148 11.267 1.00 0.00 O ATOM 811 ND2 ASN A 56 5.985 -9.209 11.905 1.00 0.00 N ATOM 0 H ASN A 56 4.016 -7.254 9.521 1.00 0.00 H new ATOM 0 HA ASN A 56 6.575 -7.789 8.887 1.00 0.00 H new ATOM 0 HB2 ASN A 56 4.458 -9.952 9.261 1.00 0.00 H new ATOM 0 HB3 ASN A 56 6.167 -10.084 9.625 1.00 0.00 H new ATOM 0 HD21 ASN A 56 5.903 -8.898 12.873 1.00 0.00 H new ATOM 0 HD22 ASN A 56 6.769 -9.797 11.623 1.00 0.00 H new ATOM 818 N SER A 57 4.511 -8.846 6.570 1.00 0.00 N ATOM 819 CA SER A 57 4.404 -9.377 5.222 1.00 0.00 C ATOM 820 C SER A 57 4.967 -8.370 4.217 1.00 0.00 C ATOM 821 O SER A 57 4.514 -7.228 4.157 1.00 0.00 O ATOM 822 CB SER A 57 2.953 -9.717 4.876 1.00 0.00 C ATOM 823 OG SER A 57 2.845 -10.958 4.185 1.00 0.00 O ATOM 0 H SER A 57 3.638 -8.489 6.958 1.00 0.00 H new ATOM 0 HA SER A 57 4.986 -10.297 5.170 1.00 0.00 H new ATOM 0 HB2 SER A 57 2.363 -9.759 5.791 1.00 0.00 H new ATOM 0 HB3 SER A 57 2.531 -8.922 4.261 1.00 0.00 H new ATOM 0 HG SER A 57 1.903 -11.140 3.984 1.00 0.00 H new ATOM 829 N GLN A 58 5.947 -8.830 3.453 1.00 0.00 N ATOM 830 CA GLN A 58 6.577 -7.983 2.453 1.00 0.00 C ATOM 831 C GLN A 58 5.513 -7.265 1.620 1.00 0.00 C ATOM 832 O GLN A 58 5.694 -6.109 1.240 1.00 0.00 O ATOM 833 CB GLN A 58 7.517 -8.795 1.560 1.00 0.00 C ATOM 834 CG GLN A 58 8.947 -8.768 2.102 1.00 0.00 C ATOM 835 CD GLN A 58 9.075 -9.636 3.356 1.00 0.00 C ATOM 836 OE1 GLN A 58 8.603 -10.759 3.416 1.00 0.00 O ATOM 837 NE2 GLN A 58 9.739 -9.054 4.351 1.00 0.00 N ATOM 0 H GLN A 58 6.320 -9.778 3.506 1.00 0.00 H new ATOM 0 HA GLN A 58 7.177 -7.232 2.967 1.00 0.00 H new ATOM 0 HB2 GLN A 58 7.167 -9.825 1.499 1.00 0.00 H new ATOM 0 HB3 GLN A 58 7.500 -8.392 0.547 1.00 0.00 H new ATOM 0 HG2 GLN A 58 9.636 -9.125 1.337 1.00 0.00 H new ATOM 0 HG3 GLN A 58 9.232 -7.742 2.335 1.00 0.00 H new ATOM 0 HE21 GLN A 58 10.109 -8.110 4.234 1.00 0.00 H new ATOM 0 HE22 GLN A 58 9.879 -9.551 5.231 1.00 0.00 H new ATOM 846 N GLY A 59 4.428 -7.980 1.360 1.00 0.00 N ATOM 847 CA GLY A 59 3.336 -7.425 0.579 1.00 0.00 C ATOM 848 C GLY A 59 3.113 -5.950 0.918 1.00 0.00 C ATOM 849 O GLY A 59 3.172 -5.091 0.040 1.00 0.00 O ATOM 0 H GLY A 59 4.282 -8.939 1.676 1.00 0.00 H new ATOM 0 HA2 GLY A 59 3.555 -7.528 -0.484 1.00 0.00 H new ATOM 0 HA3 GLY A 59 2.423 -7.988 0.772 1.00 0.00 H new ATOM 853 N TYR A 60 2.862 -5.701 2.195 1.00 0.00 N ATOM 854 CA TYR A 60 2.629 -4.345 2.662 1.00 0.00 C ATOM 855 C TYR A 60 3.829 -3.446 2.355 1.00 0.00 C ATOM 856 O TYR A 60 3.710 -2.482 1.600 1.00 0.00 O ATOM 857 CB TYR A 60 2.457 -4.444 4.179 1.00 0.00 C ATOM 858 CG TYR A 60 2.122 -3.114 4.856 1.00 0.00 C ATOM 859 CD1 TYR A 60 0.822 -2.651 4.862 1.00 0.00 C ATOM 860 CD2 TYR A 60 3.120 -2.377 5.461 1.00 0.00 C ATOM 861 CE1 TYR A 60 0.507 -1.398 5.499 1.00 0.00 C ATOM 862 CE2 TYR A 60 2.805 -1.125 6.098 1.00 0.00 C ATOM 863 CZ TYR A 60 1.514 -0.697 6.086 1.00 0.00 C ATOM 864 OH TYR A 60 1.216 0.485 6.687 1.00 0.00 O ATOM 0 H TYR A 60 2.815 -6.416 2.921 1.00 0.00 H new ATOM 0 HA TYR A 60 1.757 -3.915 2.170 1.00 0.00 H new ATOM 0 HB2 TYR A 60 1.666 -5.161 4.398 1.00 0.00 H new ATOM 0 HB3 TYR A 60 3.375 -4.840 4.613 1.00 0.00 H new ATOM 0 HD1 TYR A 60 0.041 -3.228 4.389 1.00 0.00 H new ATOM 0 HD2 TYR A 60 4.137 -2.740 5.457 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -0.506 -1.024 5.510 1.00 0.00 H new ATOM 0 HE2 TYR A 60 3.577 -0.539 6.575 1.00 0.00 H new ATOM 0 HH TYR A 60 2.032 0.875 7.065 1.00 0.00 H new ATOM 874 N ARG A 61 4.958 -3.794 2.955 1.00 0.00 N ATOM 875 CA ARG A 61 6.178 -3.032 2.755 1.00 0.00 C ATOM 876 C ARG A 61 6.301 -2.601 1.292 1.00 0.00 C ATOM 877 O ARG A 61 6.315 -1.409 0.991 1.00 0.00 O ATOM 878 CB ARG A 61 7.410 -3.851 3.145 1.00 0.00 C ATOM 879 CG ARG A 61 7.419 -4.148 4.645 1.00 0.00 C ATOM 880 CD ARG A 61 8.565 -5.095 5.010 1.00 0.00 C ATOM 881 NE ARG A 61 8.650 -5.244 6.480 1.00 0.00 N ATOM 882 CZ ARG A 61 9.261 -4.369 7.290 1.00 0.00 C ATOM 883 NH1 ARG A 61 9.845 -3.277 6.777 1.00 0.00 N ATOM 884 NH2 ARG A 61 9.289 -4.585 8.612 1.00 0.00 N ATOM 0 H ARG A 61 5.053 -4.594 3.580 1.00 0.00 H new ATOM 0 HA ARG A 61 6.126 -2.150 3.393 1.00 0.00 H new ATOM 0 HB2 ARG A 61 7.421 -4.786 2.586 1.00 0.00 H new ATOM 0 HB3 ARG A 61 8.314 -3.306 2.873 1.00 0.00 H new ATOM 0 HG2 ARG A 61 7.520 -3.217 5.203 1.00 0.00 H new ATOM 0 HG3 ARG A 61 6.468 -4.593 4.937 1.00 0.00 H new ATOM 0 HD2 ARG A 61 8.405 -6.068 4.546 1.00 0.00 H new ATOM 0 HD3 ARG A 61 9.506 -4.707 4.621 1.00 0.00 H new ATOM 0 HE ARG A 61 8.216 -6.064 6.903 1.00 0.00 H new ATOM 0 HH11 ARG A 61 9.824 -3.113 5.771 1.00 0.00 H new ATOM 0 HH12 ARG A 61 10.310 -2.610 7.393 1.00 0.00 H new ATOM 0 HH21 ARG A 61 8.845 -5.416 9.002 1.00 0.00 H new ATOM 0 HH22 ARG A 61 9.754 -3.918 9.228 1.00 0.00 H new ATOM 898 N TYR A 62 6.388 -3.596 0.422 1.00 0.00 N ATOM 899 CA TYR A 62 6.510 -3.336 -1.003 1.00 0.00 C ATOM 900 C TYR A 62 5.407 -2.392 -1.484 1.00 0.00 C ATOM 901 O TYR A 62 5.667 -1.470 -2.256 1.00 0.00 O ATOM 902 CB TYR A 62 6.344 -4.690 -1.695 1.00 0.00 C ATOM 903 CG TYR A 62 5.911 -4.592 -3.159 1.00 0.00 C ATOM 904 CD1 TYR A 62 4.592 -4.332 -3.472 1.00 0.00 C ATOM 905 CD2 TYR A 62 6.839 -4.763 -4.166 1.00 0.00 C ATOM 906 CE1 TYR A 62 4.184 -4.239 -4.850 1.00 0.00 C ATOM 907 CE2 TYR A 62 6.431 -4.670 -5.544 1.00 0.00 C ATOM 908 CZ TYR A 62 5.124 -4.413 -5.818 1.00 0.00 C ATOM 909 OH TYR A 62 4.739 -4.326 -7.120 1.00 0.00 O ATOM 0 H TYR A 62 6.376 -4.584 0.676 1.00 0.00 H new ATOM 0 HA TYR A 62 7.468 -2.867 -1.227 1.00 0.00 H new ATOM 0 HB2 TYR A 62 7.288 -5.232 -1.642 1.00 0.00 H new ATOM 0 HB3 TYR A 62 5.608 -5.278 -1.148 1.00 0.00 H new ATOM 0 HD1 TYR A 62 3.866 -4.198 -2.684 1.00 0.00 H new ATOM 0 HD2 TYR A 62 7.871 -4.967 -3.921 1.00 0.00 H new ATOM 0 HE1 TYR A 62 3.155 -4.036 -5.109 1.00 0.00 H new ATOM 0 HE2 TYR A 62 7.147 -4.801 -6.342 1.00 0.00 H new ATOM 0 HH TYR A 62 3.934 -4.867 -7.260 1.00 0.00 H new ATOM 919 N TYR A 63 4.199 -2.654 -1.007 1.00 0.00 N ATOM 920 CA TYR A 63 3.055 -1.838 -1.379 1.00 0.00 C ATOM 921 C TYR A 63 3.197 -0.414 -0.838 1.00 0.00 C ATOM 922 O TYR A 63 2.754 0.542 -1.472 1.00 0.00 O ATOM 923 CB TYR A 63 1.837 -2.499 -0.730 1.00 0.00 C ATOM 924 CG TYR A 63 0.745 -1.514 -0.308 1.00 0.00 C ATOM 925 CD1 TYR A 63 0.774 -0.950 0.951 1.00 0.00 C ATOM 926 CD2 TYR A 63 -0.268 -1.189 -1.187 1.00 0.00 C ATOM 927 CE1 TYR A 63 -0.254 -0.022 1.348 1.00 0.00 C ATOM 928 CE2 TYR A 63 -1.295 -0.261 -0.790 1.00 0.00 C ATOM 929 CZ TYR A 63 -1.238 0.276 0.458 1.00 0.00 C ATOM 930 OH TYR A 63 -2.208 1.152 0.833 1.00 0.00 O ATOM 0 H TYR A 63 3.987 -3.419 -0.367 1.00 0.00 H new ATOM 0 HA TYR A 63 2.967 -1.772 -2.463 1.00 0.00 H new ATOM 0 HB2 TYR A 63 1.412 -3.219 -1.429 1.00 0.00 H new ATOM 0 HB3 TYR A 63 2.164 -3.060 0.146 1.00 0.00 H new ATOM 0 HD1 TYR A 63 1.567 -1.204 1.639 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -0.291 -1.631 -2.172 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -0.243 0.427 2.330 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -2.093 0.003 -1.468 1.00 0.00 H new ATOM 0 HH TYR A 63 -1.839 1.792 1.477 1.00 0.00 H new ATOM 940 N ARG A 64 3.816 -0.319 0.330 1.00 0.00 N ATOM 941 CA ARG A 64 4.022 0.972 0.964 1.00 0.00 C ATOM 942 C ARG A 64 4.975 1.828 0.128 1.00 0.00 C ATOM 943 O ARG A 64 4.734 3.018 -0.072 1.00 0.00 O ATOM 944 CB ARG A 64 4.596 0.809 2.372 1.00 0.00 C ATOM 945 CG ARG A 64 3.485 0.830 3.424 1.00 0.00 C ATOM 946 CD ARG A 64 3.286 2.240 3.983 1.00 0.00 C ATOM 947 NE ARG A 64 4.516 2.689 4.674 1.00 0.00 N ATOM 948 CZ ARG A 64 4.681 3.913 5.194 1.00 0.00 C ATOM 949 NH1 ARG A 64 3.697 4.818 5.104 1.00 0.00 N ATOM 950 NH2 ARG A 64 5.831 4.232 5.803 1.00 0.00 N ATOM 0 H ARG A 64 4.181 -1.115 0.853 1.00 0.00 H new ATOM 0 HA ARG A 64 3.052 1.465 1.034 1.00 0.00 H new ATOM 0 HB2 ARG A 64 5.146 -0.130 2.438 1.00 0.00 H new ATOM 0 HB3 ARG A 64 5.307 1.610 2.573 1.00 0.00 H new ATOM 0 HG2 ARG A 64 2.554 0.475 2.982 1.00 0.00 H new ATOM 0 HG3 ARG A 64 3.734 0.145 4.235 1.00 0.00 H new ATOM 0 HD2 ARG A 64 3.041 2.929 3.175 1.00 0.00 H new ATOM 0 HD3 ARG A 64 2.445 2.250 4.677 1.00 0.00 H new ATOM 0 HE ARG A 64 5.286 2.025 4.760 1.00 0.00 H new ATOM 0 HH11 ARG A 64 2.822 4.575 4.640 1.00 0.00 H new ATOM 0 HH12 ARG A 64 3.823 5.750 5.500 1.00 0.00 H new ATOM 0 HH21 ARG A 64 6.580 3.543 5.871 1.00 0.00 H new ATOM 0 HH22 ARG A 64 5.957 5.164 6.199 1.00 0.00 H new ATOM 964 N GLN A 65 6.038 1.189 -0.339 1.00 0.00 N ATOM 965 CA GLN A 65 7.029 1.878 -1.149 1.00 0.00 C ATOM 966 C GLN A 65 6.367 2.507 -2.377 1.00 0.00 C ATOM 967 O GLN A 65 6.510 3.704 -2.618 1.00 0.00 O ATOM 968 CB GLN A 65 8.156 0.928 -1.560 1.00 0.00 C ATOM 969 CG GLN A 65 9.504 1.651 -1.573 1.00 0.00 C ATOM 970 CD GLN A 65 9.792 2.298 -0.216 1.00 0.00 C ATOM 971 OE1 GLN A 65 9.976 1.634 0.791 1.00 0.00 O ATOM 972 NE2 GLN A 65 9.820 3.627 -0.246 1.00 0.00 N ATOM 0 H GLN A 65 6.235 0.202 -0.172 1.00 0.00 H new ATOM 0 HA GLN A 65 7.469 2.675 -0.550 1.00 0.00 H new ATOM 0 HB2 GLN A 65 8.197 0.086 -0.869 1.00 0.00 H new ATOM 0 HB3 GLN A 65 7.949 0.519 -2.549 1.00 0.00 H new ATOM 0 HG2 GLN A 65 10.297 0.945 -1.819 1.00 0.00 H new ATOM 0 HG3 GLN A 65 9.504 2.414 -2.351 1.00 0.00 H new ATOM 0 HE21 GLN A 65 9.658 4.121 -1.124 1.00 0.00 H new ATOM 0 HE22 GLN A 65 10.004 4.153 0.609 1.00 0.00 H new ATOM 981 N LYS A 66 5.656 1.671 -3.120 1.00 0.00 N ATOM 982 CA LYS A 66 4.972 2.130 -4.316 1.00 0.00 C ATOM 983 C LYS A 66 4.087 3.328 -3.964 1.00 0.00 C ATOM 984 O LYS A 66 3.862 4.204 -4.798 1.00 0.00 O ATOM 985 CB LYS A 66 4.212 0.977 -4.975 1.00 0.00 C ATOM 986 CG LYS A 66 5.180 -0.064 -5.541 1.00 0.00 C ATOM 987 CD LYS A 66 5.816 0.427 -6.842 1.00 0.00 C ATOM 988 CE LYS A 66 7.213 -0.167 -7.029 1.00 0.00 C ATOM 989 NZ LYS A 66 7.594 -0.159 -8.459 1.00 0.00 N ATOM 0 H LYS A 66 5.539 0.678 -2.916 1.00 0.00 H new ATOM 0 HA LYS A 66 5.692 2.472 -5.059 1.00 0.00 H new ATOM 0 HB2 LYS A 66 3.553 0.507 -4.245 1.00 0.00 H new ATOM 0 HB3 LYS A 66 3.579 1.363 -5.774 1.00 0.00 H new ATOM 0 HG2 LYS A 66 5.959 -0.277 -4.809 1.00 0.00 H new ATOM 0 HG3 LYS A 66 4.649 -0.999 -5.722 1.00 0.00 H new ATOM 0 HD2 LYS A 66 5.184 0.151 -7.686 1.00 0.00 H new ATOM 0 HD3 LYS A 66 5.878 1.515 -6.832 1.00 0.00 H new ATOM 0 HE2 LYS A 66 7.938 0.405 -6.450 1.00 0.00 H new ATOM 0 HE3 LYS A 66 7.235 -1.188 -6.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 8.545 -0.566 -8.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 6.912 -0.724 -9.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 7.593 0.819 -8.813 1.00 0.00 H new ATOM 1003 N LEU A 67 3.609 3.327 -2.729 1.00 0.00 N ATOM 1004 CA LEU A 67 2.754 4.403 -2.256 1.00 0.00 C ATOM 1005 C LEU A 67 3.554 5.706 -2.219 1.00 0.00 C ATOM 1006 O LEU A 67 3.127 6.717 -2.772 1.00 0.00 O ATOM 1007 CB LEU A 67 2.119 4.032 -0.914 1.00 0.00 C ATOM 1008 CG LEU A 67 0.721 4.598 -0.655 1.00 0.00 C ATOM 1009 CD1 LEU A 67 -0.209 4.328 -1.839 1.00 0.00 C ATOM 1010 CD2 LEU A 67 0.148 4.062 0.658 1.00 0.00 C ATOM 0 H LEU A 67 3.797 2.598 -2.041 1.00 0.00 H new ATOM 0 HA LEU A 67 1.923 4.559 -2.943 1.00 0.00 H new ATOM 0 HB2 LEU A 67 2.068 2.945 -0.847 1.00 0.00 H new ATOM 0 HB3 LEU A 67 2.780 4.370 -0.116 1.00 0.00 H new ATOM 0 HG LEU A 67 0.804 5.680 -0.553 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -1.196 4.741 -1.628 1.00 0.00 H new ATOM 0 HD12 LEU A 67 0.197 4.798 -2.735 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -0.292 3.253 -1.999 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -0.846 4.480 0.819 1.00 0.00 H new ATOM 0 HD22 LEU A 67 0.082 2.975 0.609 1.00 0.00 H new ATOM 0 HD23 LEU A 67 0.800 4.349 1.483 1.00 0.00 H new ATOM 1022 N ASP A 68 4.702 5.639 -1.560 1.00 0.00 N ATOM 1023 CA ASP A 68 5.567 6.801 -1.443 1.00 0.00 C ATOM 1024 C ASP A 68 6.158 7.132 -2.815 1.00 0.00 C ATOM 1025 O ASP A 68 6.170 8.290 -3.227 1.00 0.00 O ATOM 1026 CB ASP A 68 6.725 6.531 -0.481 1.00 0.00 C ATOM 1027 CG ASP A 68 7.288 7.771 0.217 1.00 0.00 C ATOM 1028 OD1 ASP A 68 7.896 8.597 -0.497 1.00 0.00 O ATOM 1029 OD2 ASP A 68 7.097 7.864 1.449 1.00 0.00 O ATOM 0 H ASP A 68 5.053 4.798 -1.102 1.00 0.00 H new ATOM 0 HA ASP A 68 4.969 7.630 -1.063 1.00 0.00 H new ATOM 0 HB2 ASP A 68 6.389 5.826 0.279 1.00 0.00 H new ATOM 0 HB3 ASP A 68 7.530 6.046 -1.033 1.00 0.00 H new ATOM 1034 N GLU A 69 6.635 6.092 -3.484 1.00 0.00 N ATOM 1035 CA GLU A 69 7.227 6.257 -4.801 1.00 0.00 C ATOM 1036 C GLU A 69 6.334 7.138 -5.677 1.00 0.00 C ATOM 1037 O GLU A 69 6.780 8.161 -6.194 1.00 0.00 O ATOM 1038 CB GLU A 69 7.479 4.901 -5.463 1.00 0.00 C ATOM 1039 CG GLU A 69 8.944 4.759 -5.880 1.00 0.00 C ATOM 1040 CD GLU A 69 9.781 4.156 -4.749 1.00 0.00 C ATOM 1041 OE1 GLU A 69 9.592 2.949 -4.486 1.00 0.00 O ATOM 1042 OE2 GLU A 69 10.589 4.916 -4.174 1.00 0.00 O ATOM 0 H GLU A 69 6.624 5.132 -3.139 1.00 0.00 H new ATOM 0 HA GLU A 69 8.191 6.752 -4.685 1.00 0.00 H new ATOM 0 HB2 GLU A 69 7.214 4.100 -4.772 1.00 0.00 H new ATOM 0 HB3 GLU A 69 6.836 4.794 -6.337 1.00 0.00 H new ATOM 0 HG2 GLU A 69 9.014 4.127 -6.765 1.00 0.00 H new ATOM 0 HG3 GLU A 69 9.344 5.735 -6.153 1.00 0.00 H new ATOM 1049 N PHE A 70 5.089 6.707 -5.819 1.00 0.00 N ATOM 1050 CA PHE A 70 4.129 7.443 -6.624 1.00 0.00 C ATOM 1051 C PHE A 70 3.789 8.788 -5.979 1.00 0.00 C ATOM 1052 O PHE A 70 3.762 9.816 -6.655 1.00 0.00 O ATOM 1053 CB PHE A 70 2.861 6.591 -6.698 1.00 0.00 C ATOM 1054 CG PHE A 70 3.110 5.137 -7.104 1.00 0.00 C ATOM 1055 CD1 PHE A 70 4.255 4.800 -7.755 1.00 0.00 C ATOM 1056 CD2 PHE A 70 2.186 4.182 -6.814 1.00 0.00 C ATOM 1057 CE1 PHE A 70 4.487 3.451 -8.132 1.00 0.00 C ATOM 1058 CE2 PHE A 70 2.418 2.833 -7.191 1.00 0.00 C ATOM 1059 CZ PHE A 70 3.563 2.496 -7.842 1.00 0.00 C ATOM 0 H PHE A 70 4.723 5.857 -5.390 1.00 0.00 H new ATOM 0 HA PHE A 70 4.545 7.640 -7.612 1.00 0.00 H new ATOM 0 HB2 PHE A 70 2.368 6.607 -5.726 1.00 0.00 H new ATOM 0 HB3 PHE A 70 2.173 7.044 -7.412 1.00 0.00 H new ATOM 0 HD1 PHE A 70 4.988 5.559 -7.985 1.00 0.00 H new ATOM 0 HD2 PHE A 70 1.276 4.450 -6.297 1.00 0.00 H new ATOM 0 HE1 PHE A 70 5.397 3.183 -8.649 1.00 0.00 H new ATOM 0 HE2 PHE A 70 1.685 2.074 -6.961 1.00 0.00 H new ATOM 0 HZ PHE A 70 3.739 1.470 -8.129 1.00 0.00 H new ATOM 1069 N ARG A 71 3.539 8.738 -4.679 1.00 0.00 N ATOM 1070 CA ARG A 71 3.203 9.940 -3.935 1.00 0.00 C ATOM 1071 C ARG A 71 4.445 10.813 -3.745 1.00 0.00 C ATOM 1072 O ARG A 71 4.871 11.055 -2.617 1.00 0.00 O ATOM 1073 CB ARG A 71 2.617 9.593 -2.564 1.00 0.00 C ATOM 1074 CG ARG A 71 1.164 9.132 -2.689 1.00 0.00 C ATOM 1075 CD ARG A 71 0.851 8.026 -1.680 1.00 0.00 C ATOM 1076 NE ARG A 71 -0.566 8.111 -1.260 1.00 0.00 N ATOM 1077 CZ ARG A 71 -1.075 9.114 -0.532 1.00 0.00 C ATOM 1078 NH1 ARG A 71 -0.287 10.124 -0.139 1.00 0.00 N ATOM 1079 NH2 ARG A 71 -2.372 9.107 -0.197 1.00 0.00 N ATOM 0 H ARG A 71 3.562 7.884 -4.122 1.00 0.00 H new ATOM 0 HA ARG A 71 2.456 10.487 -4.510 1.00 0.00 H new ATOM 0 HB2 ARG A 71 3.212 8.808 -2.098 1.00 0.00 H new ATOM 0 HB3 ARG A 71 2.671 10.464 -1.911 1.00 0.00 H new ATOM 0 HG2 ARG A 71 0.495 9.977 -2.526 1.00 0.00 H new ATOM 0 HG3 ARG A 71 0.979 8.769 -3.700 1.00 0.00 H new ATOM 0 HD2 ARG A 71 1.050 7.050 -2.124 1.00 0.00 H new ATOM 0 HD3 ARG A 71 1.503 8.120 -0.811 1.00 0.00 H new ATOM 0 HE ARG A 71 -1.194 7.359 -1.543 1.00 0.00 H new ATOM 0 HH11 ARG A 71 0.701 10.129 -0.394 1.00 0.00 H new ATOM 0 HH12 ARG A 71 -0.675 10.887 0.415 1.00 0.00 H new ATOM 0 HH21 ARG A 71 -2.972 8.338 -0.496 1.00 0.00 H new ATOM 0 HH22 ARG A 71 -2.760 9.870 0.357 1.00 0.00 H new