USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 271 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 1 LYS N :NH3+ -156:sc= 1.23 (180deg=-0.359) USER MOD Set 1.2: A 33 SER OG : rot 48:sc= 2.11 USER MOD Set 2.1: A 21 ASN : amide:sc= 1.71 K(o=2.1,f=-7.5!) USER MOD Set 2.2: A 24 THR OG1 : rot -47:sc= 0.357 USER MOD Set 3.1: A 14 ASN : amide:sc= 1.91 K(o=3.2,f=-8.6!) USER MOD Set 3.2: A 16 THR OG1 : rot 90:sc= 1.31 USER MOD Single : A 1 LYS NZ :NH3+ -173:sc= 2.42 (180deg=2.17) USER MOD Single : A 8 LYS NZ :NH3+ -111:sc= 2.01 (180deg=-1.28) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot -35:sc= 0.892 USER MOD Single : A 18 TYR OH : rot 180:sc= 0.863 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HE2:sc= -0.337 K(o=-0.34,f=-2.4) USER MOD Single : A 25 ASN : amide:sc= 0.783 K(o=0.78,f=-0.11) USER MOD Single : A 27 SER OG : rot 11:sc= 0.362 USER MOD Single : A 28 GLN : amide:sc= 0.423 K(o=0.42,f=-5.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -12.251 1.550 -2.839 1.00 0.00 N ATOM 2 CA LYS A 1 -11.026 2.178 -3.394 1.00 0.00 C ATOM 3 C LYS A 1 -10.637 1.392 -4.653 1.00 0.00 C ATOM 4 O LYS A 1 -11.558 0.951 -5.335 1.00 0.00 O ATOM 5 CB LYS A 1 -9.909 2.274 -2.332 1.00 0.00 C ATOM 6 CG LYS A 1 -10.350 3.030 -1.064 1.00 0.00 C ATOM 7 CD LYS A 1 -9.231 3.173 -0.022 1.00 0.00 C ATOM 8 CE LYS A 1 -8.213 4.260 -0.393 1.00 0.00 C ATOM 9 NZ LYS A 1 -7.121 4.327 0.604 1.00 0.00 N ATOM 0 H1 LYS A 1 -12.769 2.246 -2.266 1.00 0.00 H new ATOM 0 H2 LYS A 1 -12.857 1.224 -3.618 1.00 0.00 H new ATOM 0 H3 LYS A 1 -11.986 0.739 -2.244 1.00 0.00 H new ATOM 0 HA LYS A 1 -11.206 3.214 -3.680 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -9.589 1.269 -2.057 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -9.044 2.776 -2.766 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -10.704 4.022 -1.345 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -11.193 2.507 -0.612 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -9.670 3.408 0.947 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.715 2.219 0.085 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -7.798 4.053 -1.379 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -8.714 5.226 -0.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -6.512 5.144 0.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -7.526 4.429 1.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -6.557 3.455 0.560 1.00 0.00 H new ATOM 25 N LEU A 2 -9.347 1.212 -4.977 1.00 0.00 N ATOM 26 CA LEU A 2 -8.931 0.286 -6.042 1.00 0.00 C ATOM 27 C LEU A 2 -9.359 -1.174 -5.666 1.00 0.00 C ATOM 28 O LEU A 2 -9.716 -1.429 -4.510 1.00 0.00 O ATOM 29 CB LEU A 2 -7.421 0.413 -6.402 1.00 0.00 C ATOM 30 CG LEU A 2 -6.781 1.794 -6.678 1.00 0.00 C ATOM 31 CD1 LEU A 2 -6.808 2.803 -5.520 1.00 0.00 C ATOM 32 CD2 LEU A 2 -5.316 1.557 -7.077 1.00 0.00 C ATOM 0 H LEU A 2 -8.575 1.695 -4.517 1.00 0.00 H new ATOM 0 HA LEU A 2 -9.449 0.563 -6.960 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.859 -0.042 -5.586 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -7.251 -0.200 -7.287 1.00 0.00 H new ATOM 0 HG LEU A 2 -7.389 2.248 -7.461 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -6.331 3.731 -5.835 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -7.841 3.004 -5.237 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -6.271 2.391 -4.666 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.835 2.514 -7.279 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.794 1.053 -6.263 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.279 0.936 -7.972 1.00 0.00 H new ATOM 44 N PRO A 3 -9.326 -2.124 -6.622 1.00 0.00 N ATOM 45 CA PRO A 3 -9.875 -3.480 -6.543 1.00 0.00 C ATOM 46 C PRO A 3 -9.418 -4.435 -5.429 1.00 0.00 C ATOM 47 O PRO A 3 -8.302 -4.324 -4.910 1.00 0.00 O ATOM 48 CB PRO A 3 -9.407 -4.134 -7.852 1.00 0.00 C ATOM 49 CG PRO A 3 -9.412 -2.993 -8.849 1.00 0.00 C ATOM 50 CD PRO A 3 -8.827 -1.905 -7.966 1.00 0.00 C ATOM 0 HA PRO A 3 -10.939 -3.348 -6.346 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.413 -4.570 -7.748 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.077 -4.937 -8.160 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.799 -3.198 -9.727 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -10.412 -2.752 -9.208 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.738 -1.942 -7.982 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -9.118 -0.919 -8.328 1.00 0.00 H new ATOM 58 N PRO A 4 -10.235 -5.474 -5.162 1.00 0.00 N ATOM 59 CA PRO A 4 -9.837 -6.585 -4.317 1.00 0.00 C ATOM 60 C PRO A 4 -8.695 -7.324 -5.029 1.00 0.00 C ATOM 61 O PRO A 4 -8.695 -7.453 -6.257 1.00 0.00 O ATOM 62 CB PRO A 4 -11.083 -7.446 -4.097 1.00 0.00 C ATOM 63 CG PRO A 4 -11.928 -7.154 -5.334 1.00 0.00 C ATOM 64 CD PRO A 4 -11.594 -5.696 -5.649 1.00 0.00 C ATOM 0 HA PRO A 4 -9.463 -6.283 -3.339 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -10.833 -8.504 -4.020 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -11.604 -7.174 -3.179 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -11.671 -7.814 -6.162 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.991 -7.290 -5.137 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -11.660 -5.504 -6.720 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -12.297 -5.021 -5.161 1.00 0.00 H new ATOM 72 N GLY A 5 -7.697 -7.765 -4.267 1.00 0.00 N ATOM 73 CA GLY A 5 -6.438 -8.283 -4.804 1.00 0.00 C ATOM 74 C GLY A 5 -5.263 -7.347 -4.525 1.00 0.00 C ATOM 75 O GLY A 5 -4.135 -7.831 -4.419 1.00 0.00 O ATOM 0 H GLY A 5 -7.739 -7.773 -3.248 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -6.233 -9.260 -4.367 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.537 -8.429 -5.880 1.00 0.00 H new ATOM 79 N TRP A 6 -5.475 -6.026 -4.397 1.00 0.00 N ATOM 80 CA TRP A 6 -4.413 -5.151 -3.905 1.00 0.00 C ATOM 81 C TRP A 6 -4.151 -5.387 -2.408 1.00 0.00 C ATOM 82 O TRP A 6 -5.045 -5.190 -1.593 1.00 0.00 O ATOM 83 CB TRP A 6 -4.818 -3.714 -4.186 1.00 0.00 C ATOM 84 CG TRP A 6 -4.712 -3.297 -5.618 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.718 -3.151 -6.506 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.524 -2.814 -6.287 1.00 0.00 C ATOM 87 NE1 TRP A 6 -5.223 -2.610 -7.676 1.00 0.00 N ATOM 88 CE2 TRP A 6 -3.867 -2.391 -7.601 1.00 0.00 C ATOM 89 CE3 TRP A 6 -2.189 -2.673 -5.882 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -2.918 -1.870 -8.495 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -1.238 -2.146 -6.760 1.00 0.00 C ATOM 92 CH2 TRP A 6 -1.585 -1.751 -8.065 1.00 0.00 C ATOM 0 H TRP A 6 -6.351 -5.556 -4.623 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.477 -5.371 -4.419 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.847 -3.571 -3.857 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.196 -3.052 -3.583 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.750 -3.416 -6.329 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -5.793 -2.399 -8.495 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.894 -2.973 -4.887 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -3.206 -1.567 -9.491 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.215 -2.040 -6.430 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -0.832 -1.359 -8.732 1.00 0.00 H new ATOM 103 N GLU A 7 -2.907 -5.710 -2.026 1.00 0.00 N ATOM 104 CA GLU A 7 -2.546 -6.144 -0.667 1.00 0.00 C ATOM 105 C GLU A 7 -1.202 -5.521 -0.211 1.00 0.00 C ATOM 106 O GLU A 7 -0.303 -5.277 -1.014 1.00 0.00 O ATOM 107 CB GLU A 7 -2.506 -7.688 -0.676 1.00 0.00 C ATOM 108 CG GLU A 7 -2.877 -8.357 0.656 1.00 0.00 C ATOM 109 CD GLU A 7 -1.794 -8.188 1.718 1.00 0.00 C ATOM 110 OE1 GLU A 7 -0.734 -8.847 1.600 1.00 0.00 O ATOM 111 OE2 GLU A 7 -1.963 -7.331 2.618 1.00 0.00 O ATOM 0 H GLU A 7 -2.110 -5.677 -2.662 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.284 -5.799 0.057 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -3.186 -8.049 -1.448 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.503 -8.008 -0.959 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.811 -7.933 1.024 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -3.054 -9.419 0.488 1.00 0.00 H new ATOM 118 N LYS A 8 -1.077 -5.232 1.092 1.00 0.00 N ATOM 119 CA LYS A 8 -0.005 -4.460 1.746 1.00 0.00 C ATOM 120 C LYS A 8 1.401 -5.048 1.565 1.00 0.00 C ATOM 121 O LYS A 8 1.619 -6.249 1.734 1.00 0.00 O ATOM 122 CB LYS A 8 -0.396 -4.280 3.233 1.00 0.00 C ATOM 123 CG LYS A 8 0.721 -4.032 4.265 1.00 0.00 C ATOM 124 CD LYS A 8 1.519 -5.259 4.762 1.00 0.00 C ATOM 125 CE LYS A 8 0.723 -6.537 5.104 1.00 0.00 C ATOM 126 NZ LYS A 8 0.351 -7.343 3.911 1.00 0.00 N ATOM 0 H LYS A 8 -1.771 -5.554 1.767 1.00 0.00 H new ATOM 0 HA LYS A 8 0.073 -3.489 1.256 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.093 -3.444 3.293 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.940 -5.172 3.542 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.428 -3.324 3.832 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.275 -3.547 5.133 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.253 -5.515 3.998 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.075 -4.961 5.651 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.316 -7.154 5.779 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.184 -6.258 5.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.678 -7.297 3.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.834 -6.964 3.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.636 -8.332 4.058 1.00 0.00 H new ATOM 140 N ARG A 9 2.390 -4.178 1.348 1.00 0.00 N ATOM 141 CA ARG A 9 3.835 -4.450 1.346 1.00 0.00 C ATOM 142 C ARG A 9 4.567 -3.283 2.032 1.00 0.00 C ATOM 143 O ARG A 9 3.978 -2.228 2.273 1.00 0.00 O ATOM 144 CB ARG A 9 4.333 -4.625 -0.105 1.00 0.00 C ATOM 145 CG ARG A 9 3.692 -5.767 -0.908 1.00 0.00 C ATOM 146 CD ARG A 9 4.000 -7.178 -0.391 1.00 0.00 C ATOM 147 NE ARG A 9 3.282 -8.211 -1.171 1.00 0.00 N ATOM 148 CZ ARG A 9 2.124 -8.789 -0.857 1.00 0.00 C ATOM 149 NH1 ARG A 9 1.432 -8.406 0.181 1.00 0.00 N ATOM 150 NH2 ARG A 9 1.637 -9.767 -1.579 1.00 0.00 N ATOM 0 H ARG A 9 2.192 -3.196 1.155 1.00 0.00 H new ATOM 0 HA ARG A 9 4.040 -5.371 1.892 1.00 0.00 H new ATOM 0 HB2 ARG A 9 4.162 -3.691 -0.641 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.411 -4.786 -0.080 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.611 -5.626 -0.912 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.026 -5.695 -1.943 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.073 -7.360 -0.445 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.717 -7.252 0.659 1.00 0.00 H new ATOM 0 HE ARG A 9 3.721 -8.512 -2.041 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.775 -7.649 0.772 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.548 -8.864 0.402 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.146 -10.099 -2.398 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.748 -10.197 -1.322 1.00 0.00 H new ATOM 164 N MET A 10 5.863 -3.449 2.311 1.00 0.00 N ATOM 165 CA MET A 10 6.721 -2.391 2.852 1.00 0.00 C ATOM 166 C MET A 10 7.979 -2.257 1.995 1.00 0.00 C ATOM 167 O MET A 10 8.621 -3.251 1.642 1.00 0.00 O ATOM 168 CB MET A 10 7.053 -2.669 4.326 1.00 0.00 C ATOM 169 CG MET A 10 7.881 -1.531 4.938 1.00 0.00 C ATOM 170 SD MET A 10 8.419 -1.814 6.644 1.00 0.00 S ATOM 171 CE MET A 10 6.900 -1.383 7.532 1.00 0.00 C ATOM 0 H MET A 10 6.352 -4.332 2.166 1.00 0.00 H new ATOM 0 HA MET A 10 6.191 -1.439 2.818 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.129 -2.794 4.891 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.604 -3.606 4.406 1.00 0.00 H new ATOM 0 HG2 MET A 10 8.762 -1.367 4.317 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.292 -0.614 4.905 1.00 0.00 H new ATOM 0 HE1 MET A 10 7.059 -1.503 8.604 1.00 0.00 H new ATOM 0 HE2 MET A 10 6.635 -0.348 7.318 1.00 0.00 H new ATOM 0 HE3 MET A 10 6.091 -2.039 7.209 1.00 0.00 H new ATOM 181 N PHE A 11 8.317 -1.020 1.633 1.00 0.00 N ATOM 182 CA PHE A 11 9.438 -0.721 0.760 1.00 0.00 C ATOM 183 C PHE A 11 10.761 -0.828 1.530 1.00 0.00 C ATOM 184 O PHE A 11 11.304 0.164 2.024 1.00 0.00 O ATOM 185 CB PHE A 11 9.217 0.629 0.058 1.00 0.00 C ATOM 186 CG PHE A 11 9.890 0.712 -1.299 1.00 0.00 C ATOM 187 CD1 PHE A 11 11.294 0.675 -1.405 1.00 0.00 C ATOM 188 CD2 PHE A 11 9.106 0.760 -2.469 1.00 0.00 C ATOM 189 CE1 PHE A 11 11.910 0.671 -2.670 1.00 0.00 C ATOM 190 CE2 PHE A 11 9.722 0.765 -3.734 1.00 0.00 C ATOM 191 CZ PHE A 11 11.123 0.717 -3.834 1.00 0.00 C ATOM 0 H PHE A 11 7.810 -0.191 1.945 1.00 0.00 H new ATOM 0 HA PHE A 11 9.504 -1.463 -0.036 1.00 0.00 H new ATOM 0 HB2 PHE A 11 8.147 0.798 -0.063 1.00 0.00 H new ATOM 0 HB3 PHE A 11 9.596 1.429 0.694 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.900 0.650 -0.512 1.00 0.00 H new ATOM 0 HD2 PHE A 11 8.029 0.793 -2.394 1.00 0.00 H new ATOM 0 HE1 PHE A 11 12.987 0.633 -2.747 1.00 0.00 H new ATOM 0 HE2 PHE A 11 9.118 0.806 -4.628 1.00 0.00 H new ATOM 0 HZ PHE A 11 11.595 0.715 -4.805 1.00 0.00 H new ATOM 201 N ARG A 12 11.293 -2.056 1.617 1.00 0.00 N ATOM 202 CA ARG A 12 12.645 -2.317 2.124 1.00 0.00 C ATOM 203 C ARG A 12 13.656 -1.358 1.484 1.00 0.00 C ATOM 204 O ARG A 12 13.593 -1.109 0.279 1.00 0.00 O ATOM 205 CB ARG A 12 13.041 -3.800 1.985 1.00 0.00 C ATOM 206 CG ARG A 12 13.319 -4.354 0.573 1.00 0.00 C ATOM 207 CD ARG A 12 12.071 -4.599 -0.288 1.00 0.00 C ATOM 208 NE ARG A 12 11.636 -3.407 -1.043 1.00 0.00 N ATOM 209 CZ ARG A 12 10.511 -3.313 -1.748 1.00 0.00 C ATOM 210 NH1 ARG A 12 9.615 -4.272 -1.749 1.00 0.00 N ATOM 211 NH2 ARG A 12 10.232 -2.244 -2.450 1.00 0.00 N ATOM 0 H ARG A 12 10.793 -2.900 1.336 1.00 0.00 H new ATOM 0 HA ARG A 12 12.651 -2.117 3.196 1.00 0.00 H new ATOM 0 HB2 ARG A 12 13.934 -3.963 2.588 1.00 0.00 H new ATOM 0 HB3 ARG A 12 12.245 -4.399 2.426 1.00 0.00 H new ATOM 0 HG2 ARG A 12 13.972 -3.657 0.048 1.00 0.00 H new ATOM 0 HG3 ARG A 12 13.865 -5.292 0.669 1.00 0.00 H new ATOM 0 HD2 ARG A 12 12.275 -5.409 -0.988 1.00 0.00 H new ATOM 0 HD3 ARG A 12 11.255 -4.931 0.354 1.00 0.00 H new ATOM 0 HE ARG A 12 12.247 -2.590 -1.023 1.00 0.00 H new ATOM 0 HH11 ARG A 12 9.772 -5.117 -1.200 1.00 0.00 H new ATOM 0 HH12 ARG A 12 8.762 -4.172 -2.299 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.883 -1.459 -2.465 1.00 0.00 H new ATOM 0 HH22 ARG A 12 9.363 -2.196 -2.982 1.00 0.00 H new ATOM 225 N SER A 13 14.553 -0.841 2.331 1.00 0.00 N ATOM 226 CA SER A 13 15.522 0.250 2.128 1.00 0.00 C ATOM 227 C SER A 13 14.983 1.648 2.492 1.00 0.00 C ATOM 228 O SER A 13 15.776 2.591 2.466 1.00 0.00 O ATOM 229 CB SER A 13 16.128 0.276 0.717 1.00 0.00 C ATOM 230 OG SER A 13 17.218 1.173 0.710 1.00 0.00 O ATOM 0 H SER A 13 14.628 -1.214 3.277 1.00 0.00 H new ATOM 0 HA SER A 13 16.317 0.012 2.835 1.00 0.00 H new ATOM 0 HB2 SER A 13 16.458 -0.722 0.429 1.00 0.00 H new ATOM 0 HB3 SER A 13 15.378 0.586 -0.011 1.00 0.00 H new ATOM 0 HG SER A 13 17.023 1.929 1.303 1.00 0.00 H new ATOM 236 N ASN A 14 13.692 1.812 2.835 1.00 0.00 N ATOM 237 CA ASN A 14 13.175 3.070 3.405 1.00 0.00 C ATOM 238 C ASN A 14 11.990 2.896 4.384 1.00 0.00 C ATOM 239 O ASN A 14 11.857 3.693 5.308 1.00 0.00 O ATOM 240 CB ASN A 14 12.861 4.079 2.285 1.00 0.00 C ATOM 241 CG ASN A 14 11.742 3.644 1.356 1.00 0.00 C ATOM 242 OD1 ASN A 14 10.593 3.521 1.758 1.00 0.00 O ATOM 243 ND2 ASN A 14 12.037 3.425 0.091 1.00 0.00 N ATOM 0 H ASN A 14 12.985 1.085 2.727 1.00 0.00 H new ATOM 0 HA ASN A 14 13.976 3.471 4.027 1.00 0.00 H new ATOM 0 HB2 ASN A 14 12.594 5.035 2.736 1.00 0.00 H new ATOM 0 HB3 ASN A 14 13.763 4.245 1.697 1.00 0.00 H new ATOM 0 HD21 ASN A 14 11.304 3.150 -0.563 1.00 0.00 H new ATOM 0 HD22 ASN A 14 12.998 3.530 -0.234 1.00 0.00 H new ATOM 250 N GLY A 15 11.161 1.854 4.222 1.00 0.00 N ATOM 251 CA GLY A 15 10.074 1.490 5.140 1.00 0.00 C ATOM 252 C GLY A 15 8.688 2.012 4.747 1.00 0.00 C ATOM 253 O GLY A 15 7.732 1.807 5.492 1.00 0.00 O ATOM 0 H GLY A 15 11.232 1.223 3.424 1.00 0.00 H new ATOM 0 HA2 GLY A 15 10.029 0.403 5.212 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.318 1.865 6.134 1.00 0.00 H new ATOM 257 N THR A 16 8.553 2.665 3.588 1.00 0.00 N ATOM 258 CA THR A 16 7.270 3.154 3.063 1.00 0.00 C ATOM 259 C THR A 16 6.303 1.987 2.868 1.00 0.00 C ATOM 260 O THR A 16 6.570 1.098 2.060 1.00 0.00 O ATOM 261 CB THR A 16 7.452 3.889 1.722 1.00 0.00 C ATOM 262 OG1 THR A 16 8.436 4.889 1.837 1.00 0.00 O ATOM 263 CG2 THR A 16 6.163 4.567 1.252 1.00 0.00 C ATOM 0 H THR A 16 9.343 2.873 2.977 1.00 0.00 H new ATOM 0 HA THR A 16 6.864 3.856 3.791 1.00 0.00 H new ATOM 0 HB THR A 16 7.746 3.130 0.997 1.00 0.00 H new ATOM 0 HG1 THR A 16 9.313 4.512 1.614 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.343 5.072 0.303 1.00 0.00 H new ATOM 0 HG22 THR A 16 5.383 3.816 1.122 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.844 5.297 1.996 1.00 0.00 H new ATOM 271 N VAL A 17 5.160 1.994 3.561 1.00 0.00 N ATOM 272 CA VAL A 17 4.128 0.974 3.333 1.00 0.00 C ATOM 273 C VAL A 17 3.333 1.345 2.085 1.00 0.00 C ATOM 274 O VAL A 17 2.857 2.473 1.912 1.00 0.00 O ATOM 275 CB VAL A 17 3.199 0.782 4.544 1.00 0.00 C ATOM 276 CG1 VAL A 17 1.918 -0.013 4.236 1.00 0.00 C ATOM 277 CG2 VAL A 17 3.960 0.015 5.631 1.00 0.00 C ATOM 0 H VAL A 17 4.926 2.684 4.275 1.00 0.00 H new ATOM 0 HA VAL A 17 4.626 0.016 3.186 1.00 0.00 H new ATOM 0 HB VAL A 17 2.899 1.782 4.856 1.00 0.00 H new ATOM 0 HG11 VAL A 17 1.319 -0.103 5.142 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.342 0.507 3.471 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.184 -1.007 3.877 1.00 0.00 H new ATOM 0 HG21 VAL A 17 3.313 -0.128 6.496 1.00 0.00 H new ATOM 0 HG22 VAL A 17 4.268 -0.956 5.243 1.00 0.00 H new ATOM 0 HG23 VAL A 17 4.842 0.583 5.928 1.00 0.00 H new ATOM 287 N TYR A 18 3.211 0.339 1.225 1.00 0.00 N ATOM 288 CA TYR A 18 2.669 0.411 -0.129 1.00 0.00 C ATOM 289 C TYR A 18 1.808 -0.823 -0.402 1.00 0.00 C ATOM 290 O TYR A 18 1.660 -1.670 0.479 1.00 0.00 O ATOM 291 CB TYR A 18 3.819 0.578 -1.143 1.00 0.00 C ATOM 292 CG TYR A 18 4.616 -0.653 -1.550 1.00 0.00 C ATOM 293 CD1 TYR A 18 5.729 -1.064 -0.793 1.00 0.00 C ATOM 294 CD2 TYR A 18 4.312 -1.317 -2.758 1.00 0.00 C ATOM 295 CE1 TYR A 18 6.549 -2.114 -1.254 1.00 0.00 C ATOM 296 CE2 TYR A 18 5.122 -2.371 -3.221 1.00 0.00 C ATOM 297 CZ TYR A 18 6.257 -2.758 -2.477 1.00 0.00 C ATOM 298 OH TYR A 18 7.084 -3.735 -2.946 1.00 0.00 O ATOM 0 H TYR A 18 3.506 -0.606 1.469 1.00 0.00 H new ATOM 0 HA TYR A 18 2.023 1.283 -0.235 1.00 0.00 H new ATOM 0 HB2 TYR A 18 3.400 1.016 -2.049 1.00 0.00 H new ATOM 0 HB3 TYR A 18 4.520 1.305 -0.732 1.00 0.00 H new ATOM 0 HD1 TYR A 18 5.955 -0.574 0.143 1.00 0.00 H new ATOM 0 HD2 TYR A 18 3.449 -1.013 -3.333 1.00 0.00 H new ATOM 0 HE1 TYR A 18 7.402 -2.427 -0.671 1.00 0.00 H new ATOM 0 HE2 TYR A 18 4.876 -2.881 -4.141 1.00 0.00 H new ATOM 0 HH TYR A 18 6.739 -4.075 -3.798 1.00 0.00 H new ATOM 308 N TYR A 19 1.223 -0.938 -1.594 1.00 0.00 N ATOM 309 CA TYR A 19 0.362 -2.071 -1.940 1.00 0.00 C ATOM 310 C TYR A 19 0.755 -2.716 -3.276 1.00 0.00 C ATOM 311 O TYR A 19 1.304 -2.099 -4.189 1.00 0.00 O ATOM 312 CB TYR A 19 -1.120 -1.652 -1.891 1.00 0.00 C ATOM 313 CG TYR A 19 -1.835 -1.905 -0.565 1.00 0.00 C ATOM 314 CD1 TYR A 19 -1.418 -1.295 0.632 1.00 0.00 C ATOM 315 CD2 TYR A 19 -2.961 -2.743 -0.530 1.00 0.00 C ATOM 316 CE1 TYR A 19 -2.105 -1.541 1.838 1.00 0.00 C ATOM 317 CE2 TYR A 19 -3.675 -2.979 0.657 1.00 0.00 C ATOM 318 CZ TYR A 19 -3.240 -2.377 1.854 1.00 0.00 C ATOM 319 OH TYR A 19 -3.902 -2.598 3.021 1.00 0.00 O ATOM 0 H TYR A 19 1.331 -0.254 -2.343 1.00 0.00 H new ATOM 0 HA TYR A 19 0.509 -2.849 -1.191 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.186 -0.589 -2.121 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.655 -2.183 -2.679 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -0.565 -0.633 0.627 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -3.288 -3.220 -1.442 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.760 -1.086 2.755 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.548 -3.615 0.652 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.661 -3.196 2.858 1.00 0.00 H new ATOM 329 N PHE A 20 0.445 -4.005 -3.364 1.00 0.00 N ATOM 330 CA PHE A 20 0.835 -4.939 -4.412 1.00 0.00 C ATOM 331 C PHE A 20 -0.391 -5.734 -4.840 1.00 0.00 C ATOM 332 O PHE A 20 -1.046 -6.359 -4.007 1.00 0.00 O ATOM 333 CB PHE A 20 1.922 -5.854 -3.844 1.00 0.00 C ATOM 334 CG PHE A 20 2.325 -7.041 -4.699 1.00 0.00 C ATOM 335 CD1 PHE A 20 1.633 -8.268 -4.603 1.00 0.00 C ATOM 336 CD2 PHE A 20 3.437 -6.935 -5.553 1.00 0.00 C ATOM 337 CE1 PHE A 20 2.052 -9.370 -5.370 1.00 0.00 C ATOM 338 CE2 PHE A 20 3.827 -8.026 -6.345 1.00 0.00 C ATOM 339 CZ PHE A 20 3.129 -9.242 -6.261 1.00 0.00 C ATOM 0 H PHE A 20 -0.128 -4.457 -2.651 1.00 0.00 H new ATOM 0 HA PHE A 20 1.227 -4.421 -5.287 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.811 -5.252 -3.657 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.582 -6.229 -2.879 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.784 -8.360 -3.942 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.993 -6.010 -5.600 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.543 -10.318 -5.273 1.00 0.00 H new ATOM 0 HE2 PHE A 20 4.665 -7.930 -7.020 1.00 0.00 H new ATOM 0 HZ PHE A 20 3.420 -10.077 -6.881 1.00 0.00 H new ATOM 349 N ASN A 21 -0.728 -5.699 -6.127 1.00 0.00 N ATOM 350 CA ASN A 21 -1.863 -6.454 -6.629 1.00 0.00 C ATOM 351 C ASN A 21 -1.487 -7.933 -6.767 1.00 0.00 C ATOM 352 O ASN A 21 -0.860 -8.337 -7.746 1.00 0.00 O ATOM 353 CB ASN A 21 -2.368 -5.840 -7.928 1.00 0.00 C ATOM 354 CG ASN A 21 -3.665 -6.510 -8.326 1.00 0.00 C ATOM 355 OD1 ASN A 21 -3.641 -7.577 -8.923 1.00 0.00 O ATOM 356 ND2 ASN A 21 -4.803 -5.944 -7.984 1.00 0.00 N ATOM 0 H ASN A 21 -0.232 -5.158 -6.835 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.689 -6.404 -5.919 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.523 -4.768 -7.801 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.625 -5.964 -8.715 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.687 -6.396 -8.217 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.800 -5.054 -7.486 1.00 0.00 H new ATOM 363 N HIS A 22 -1.891 -8.751 -5.794 1.00 0.00 N ATOM 364 CA HIS A 22 -1.530 -10.165 -5.720 1.00 0.00 C ATOM 365 C HIS A 22 -2.175 -11.045 -6.810 1.00 0.00 C ATOM 366 O HIS A 22 -1.954 -12.257 -6.824 1.00 0.00 O ATOM 367 CB HIS A 22 -1.785 -10.673 -4.287 1.00 0.00 C ATOM 368 CG HIS A 22 -3.173 -11.218 -4.027 1.00 0.00 C ATOM 369 ND1 HIS A 22 -3.697 -12.361 -4.588 1.00 0.00 N ATOM 370 CD2 HIS A 22 -4.118 -10.706 -3.180 1.00 0.00 C ATOM 371 CE1 HIS A 22 -4.938 -12.528 -4.101 1.00 0.00 C ATOM 372 NE2 HIS A 22 -5.236 -11.544 -3.241 1.00 0.00 N ATOM 0 H HIS A 22 -2.487 -8.444 -5.025 1.00 0.00 H new ATOM 0 HA HIS A 22 -0.466 -10.252 -5.940 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -1.059 -11.454 -4.062 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -1.599 -9.855 -3.591 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -3.226 -12.973 -5.255 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -4.019 -9.817 -2.575 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -5.601 -13.339 -4.365 1.00 0.00 H new ATOM 380 N ILE A 23 -2.986 -10.454 -7.697 1.00 0.00 N ATOM 381 CA ILE A 23 -3.703 -11.138 -8.777 1.00 0.00 C ATOM 382 C ILE A 23 -3.030 -10.854 -10.140 1.00 0.00 C ATOM 383 O ILE A 23 -3.106 -11.678 -11.047 1.00 0.00 O ATOM 384 CB ILE A 23 -5.198 -10.725 -8.708 1.00 0.00 C ATOM 385 CG1 ILE A 23 -5.789 -11.057 -7.310 1.00 0.00 C ATOM 386 CG2 ILE A 23 -6.031 -11.409 -9.801 1.00 0.00 C ATOM 387 CD1 ILE A 23 -7.287 -10.766 -7.135 1.00 0.00 C ATOM 0 H ILE A 23 -3.166 -9.450 -7.680 1.00 0.00 H new ATOM 0 HA ILE A 23 -3.657 -12.221 -8.659 1.00 0.00 H new ATOM 0 HB ILE A 23 -5.244 -9.649 -8.875 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -5.616 -12.113 -7.104 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -5.237 -10.492 -6.559 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -7.071 -11.093 -9.717 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -5.645 -11.130 -10.781 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -5.970 -12.491 -9.682 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -7.594 -11.034 -6.124 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -7.473 -9.705 -7.301 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -7.858 -11.352 -7.855 1.00 0.00 H new ATOM 399 N THR A 24 -2.340 -9.713 -10.271 1.00 0.00 N ATOM 400 CA THR A 24 -1.658 -9.247 -11.498 1.00 0.00 C ATOM 401 C THR A 24 -0.146 -9.031 -11.368 1.00 0.00 C ATOM 402 O THR A 24 0.524 -8.884 -12.386 1.00 0.00 O ATOM 403 CB THR A 24 -2.242 -7.907 -11.962 1.00 0.00 C ATOM 404 OG1 THR A 24 -2.061 -6.955 -10.944 1.00 0.00 O ATOM 405 CG2 THR A 24 -3.733 -7.954 -12.288 1.00 0.00 C ATOM 0 H THR A 24 -2.234 -9.058 -9.496 1.00 0.00 H new ATOM 0 HA THR A 24 -1.825 -10.058 -12.207 1.00 0.00 H new ATOM 0 HB THR A 24 -1.715 -7.650 -12.881 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.331 -7.340 -10.084 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.067 -6.967 -12.608 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.908 -8.673 -13.088 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.290 -8.255 -11.401 1.00 0.00 H new ATOM 413 N ASN A 25 0.381 -8.960 -10.139 1.00 0.00 N ATOM 414 CA ASN A 25 1.748 -8.557 -9.788 1.00 0.00 C ATOM 415 C ASN A 25 2.005 -7.036 -9.974 1.00 0.00 C ATOM 416 O ASN A 25 3.158 -6.601 -9.928 1.00 0.00 O ATOM 417 CB ASN A 25 2.768 -9.490 -10.483 1.00 0.00 C ATOM 418 CG ASN A 25 4.077 -9.678 -9.731 1.00 0.00 C ATOM 419 OD1 ASN A 25 4.386 -10.753 -9.243 1.00 0.00 O ATOM 420 ND2 ASN A 25 4.887 -8.648 -9.613 1.00 0.00 N ATOM 0 H ASN A 25 -0.169 -9.197 -9.313 1.00 0.00 H new ATOM 0 HA ASN A 25 1.890 -8.692 -8.716 1.00 0.00 H new ATOM 0 HB2 ASN A 25 2.306 -10.466 -10.629 1.00 0.00 H new ATOM 0 HB3 ASN A 25 2.988 -9.091 -11.473 1.00 0.00 H new ATOM 0 HD21 ASN A 25 5.771 -8.749 -9.114 1.00 0.00 H new ATOM 0 HD22 ASN A 25 4.631 -7.749 -10.020 1.00 0.00 H new ATOM 427 N ALA A 26 0.964 -6.206 -10.170 1.00 0.00 N ATOM 428 CA ALA A 26 1.126 -4.745 -10.164 1.00 0.00 C ATOM 429 C ALA A 26 1.528 -4.193 -8.774 1.00 0.00 C ATOM 430 O ALA A 26 1.478 -4.891 -7.757 1.00 0.00 O ATOM 431 CB ALA A 26 -0.160 -4.092 -10.687 1.00 0.00 C ATOM 0 H ALA A 26 0.008 -6.522 -10.333 1.00 0.00 H new ATOM 0 HA ALA A 26 1.953 -4.491 -10.827 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.045 -3.008 -10.684 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -0.354 -4.434 -11.704 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.996 -4.369 -10.045 1.00 0.00 H new ATOM 437 N SER A 27 1.945 -2.923 -8.700 1.00 0.00 N ATOM 438 CA SER A 27 2.283 -2.242 -7.440 1.00 0.00 C ATOM 439 C SER A 27 1.899 -0.757 -7.478 1.00 0.00 C ATOM 440 O SER A 27 1.871 -0.151 -8.547 1.00 0.00 O ATOM 441 CB SER A 27 3.767 -2.429 -7.126 1.00 0.00 C ATOM 442 OG SER A 27 3.969 -3.783 -6.777 1.00 0.00 O ATOM 0 H SER A 27 2.059 -2.331 -9.522 1.00 0.00 H new ATOM 0 HA SER A 27 1.700 -2.696 -6.638 1.00 0.00 H new ATOM 0 HB2 SER A 27 4.376 -2.162 -7.990 1.00 0.00 H new ATOM 0 HB3 SER A 27 4.069 -1.775 -6.308 1.00 0.00 H new ATOM 0 HG SER A 27 3.164 -4.299 -6.990 1.00 0.00 H new ATOM 448 N GLN A 28 1.580 -0.192 -6.308 1.00 0.00 N ATOM 449 CA GLN A 28 1.091 1.176 -6.115 1.00 0.00 C ATOM 450 C GLN A 28 1.436 1.630 -4.688 1.00 0.00 C ATOM 451 O GLN A 28 1.512 0.810 -3.773 1.00 0.00 O ATOM 452 CB GLN A 28 -0.432 1.182 -6.373 1.00 0.00 C ATOM 453 CG GLN A 28 -1.180 2.500 -6.119 1.00 0.00 C ATOM 454 CD GLN A 28 -0.547 3.711 -6.797 1.00 0.00 C ATOM 455 OE1 GLN A 28 0.106 4.521 -6.155 1.00 0.00 O ATOM 456 NE2 GLN A 28 -0.687 3.860 -8.100 1.00 0.00 N ATOM 0 H GLN A 28 1.660 -0.702 -5.428 1.00 0.00 H new ATOM 0 HA GLN A 28 1.562 1.874 -6.808 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -0.600 0.892 -7.410 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -0.884 0.411 -5.749 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.207 2.396 -6.468 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -1.225 2.680 -5.045 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -1.232 3.184 -8.635 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -0.250 4.651 -8.573 1.00 0.00 H new ATOM 465 N PHE A 29 1.637 2.932 -4.480 1.00 0.00 N ATOM 466 CA PHE A 29 1.932 3.480 -3.158 1.00 0.00 C ATOM 467 C PHE A 29 0.678 3.648 -2.304 1.00 0.00 C ATOM 468 O PHE A 29 0.713 3.293 -1.127 1.00 0.00 O ATOM 469 CB PHE A 29 2.733 4.777 -3.296 1.00 0.00 C ATOM 470 CG PHE A 29 4.070 4.602 -4.001 1.00 0.00 C ATOM 471 CD1 PHE A 29 4.940 3.551 -3.641 1.00 0.00 C ATOM 472 CD2 PHE A 29 4.447 5.492 -5.028 1.00 0.00 C ATOM 473 CE1 PHE A 29 6.172 3.393 -4.300 1.00 0.00 C ATOM 474 CE2 PHE A 29 5.679 5.333 -5.685 1.00 0.00 C ATOM 475 CZ PHE A 29 6.542 4.284 -5.322 1.00 0.00 C ATOM 0 H PHE A 29 1.600 3.633 -5.220 1.00 0.00 H new ATOM 0 HA PHE A 29 2.550 2.761 -2.620 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.136 5.505 -3.845 1.00 0.00 H new ATOM 0 HB3 PHE A 29 2.908 5.192 -2.303 1.00 0.00 H new ATOM 0 HD1 PHE A 29 4.658 2.865 -2.856 1.00 0.00 H new ATOM 0 HD2 PHE A 29 3.787 6.299 -5.311 1.00 0.00 H new ATOM 0 HE1 PHE A 29 6.834 2.587 -4.021 1.00 0.00 H new ATOM 0 HE2 PHE A 29 5.963 6.018 -6.470 1.00 0.00 H new ATOM 0 HZ PHE A 29 7.488 4.163 -5.828 1.00 0.00 H new ATOM 485 N GLU A 30 -0.426 4.149 -2.873 1.00 0.00 N ATOM 486 CA GLU A 30 -1.679 4.241 -2.119 1.00 0.00 C ATOM 487 C GLU A 30 -2.376 2.879 -1.934 1.00 0.00 C ATOM 488 O GLU A 30 -2.353 2.016 -2.809 1.00 0.00 O ATOM 489 CB GLU A 30 -2.599 5.324 -2.707 1.00 0.00 C ATOM 490 CG GLU A 30 -3.999 5.449 -2.068 1.00 0.00 C ATOM 491 CD GLU A 30 -4.059 5.658 -0.539 1.00 0.00 C ATOM 492 OE1 GLU A 30 -3.069 5.364 0.176 1.00 0.00 O ATOM 493 OE2 GLU A 30 -5.170 5.983 -0.065 1.00 0.00 O ATOM 0 H GLU A 30 -0.477 4.490 -3.833 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.425 4.557 -1.107 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -2.095 6.286 -2.619 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -2.725 5.126 -3.771 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -4.515 6.283 -2.544 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -4.562 4.547 -2.308 1.00 0.00 H new ATOM 500 N ARG A 31 -2.984 2.711 -0.753 1.00 0.00 N ATOM 501 CA ARG A 31 -3.553 1.474 -0.198 1.00 0.00 C ATOM 502 C ARG A 31 -5.037 1.273 -0.565 1.00 0.00 C ATOM 503 O ARG A 31 -5.867 2.009 -0.020 1.00 0.00 O ATOM 504 CB ARG A 31 -3.372 1.512 1.336 1.00 0.00 C ATOM 505 CG ARG A 31 -1.902 1.730 1.757 1.00 0.00 C ATOM 506 CD ARG A 31 -1.629 3.138 2.279 1.00 0.00 C ATOM 507 NE ARG A 31 -0.231 3.534 2.037 1.00 0.00 N ATOM 508 CZ ARG A 31 0.221 4.673 1.532 1.00 0.00 C ATOM 509 NH1 ARG A 31 -0.560 5.644 1.102 1.00 0.00 N ATOM 510 NH2 ARG A 31 1.520 4.842 1.453 1.00 0.00 N ATOM 0 H ARG A 31 -3.100 3.495 -0.111 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.024 0.626 -0.633 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -3.987 2.311 1.751 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -3.733 0.577 1.764 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.641 1.006 2.529 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.253 1.534 0.903 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.300 3.846 1.792 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -1.842 3.180 3.347 1.00 0.00 H new ATOM 0 HE ARG A 31 0.478 2.846 2.290 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -1.574 5.541 1.148 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -0.151 6.498 0.723 1.00 0.00 H new ATOM 0 HH21 ARG A 31 2.150 4.108 1.775 1.00 0.00 H new ATOM 0 HH22 ARG A 31 1.899 5.708 1.069 1.00 0.00 H new ATOM 524 N PRO A 32 -5.423 0.343 -1.466 1.00 0.00 N ATOM 525 CA PRO A 32 -6.830 0.075 -1.776 1.00 0.00 C ATOM 526 C PRO A 32 -7.591 -0.731 -0.711 1.00 0.00 C ATOM 527 O PRO A 32 -7.158 -0.849 0.432 1.00 0.00 O ATOM 528 CB PRO A 32 -6.852 -0.610 -3.142 1.00 0.00 C ATOM 529 CG PRO A 32 -5.441 -0.443 -3.679 1.00 0.00 C ATOM 530 CD PRO A 32 -4.607 -0.415 -2.403 1.00 0.00 C ATOM 0 HA PRO A 32 -7.370 1.022 -1.789 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -7.120 -1.663 -3.053 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -7.585 -0.149 -3.804 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -5.155 -1.267 -4.333 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -5.332 0.475 -4.256 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -4.407 -1.421 -2.035 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -3.641 0.062 -2.568 1.00 0.00 H new ATOM 538 N SER A 33 -8.771 -1.239 -1.093 1.00 0.00 N ATOM 539 CA SER A 33 -9.755 -1.856 -0.203 1.00 0.00 C ATOM 540 C SER A 33 -10.176 -3.246 -0.708 1.00 0.00 C ATOM 541 O SER A 33 -11.138 -3.344 -1.478 1.00 0.00 O ATOM 542 CB SER A 33 -10.964 -0.913 -0.077 1.00 0.00 C ATOM 543 OG SER A 33 -11.583 -0.767 -1.345 1.00 0.00 O ATOM 0 H SER A 33 -9.074 -1.229 -2.067 1.00 0.00 H new ATOM 0 HA SER A 33 -9.310 -2.006 0.780 1.00 0.00 H new ATOM 0 HB2 SER A 33 -11.677 -1.313 0.644 1.00 0.00 H new ATOM 0 HB3 SER A 33 -10.643 0.059 0.297 1.00 0.00 H new ATOM 0 HG SER A 33 -11.705 -1.650 -1.753 1.00 0.00 H new ATOM 549 N GLY A 34 -9.464 -4.292 -0.273 1.00 0.00 N ATOM 550 CA GLY A 34 -9.740 -5.701 -0.566 1.00 0.00 C ATOM 551 C GLY A 34 -8.450 -6.513 -0.615 1.00 0.00 C ATOM 552 O GLY A 34 -8.286 -7.269 -1.599 1.00 0.00 O ATOM 553 OXT GLY A 34 -7.665 -6.348 0.341 1.00 0.00 O ATOM 0 H GLY A 34 -8.643 -4.173 0.320 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -10.403 -6.111 0.196 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -10.261 -5.782 -1.520 1.00 0.00 H new TER 557 GLY A 34