USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=9 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 23 ASN : amide:sc= 2.95 K(o=2.9,f=-11!) USER MOD Set 1.2: A 26 THR OG1 : rot 180:sc= 0.00313 USER MOD Set 2.1: A 13 SER OG : rot -111:sc= 0.029 USER MOD Set 2.2: A 15 SER OG : rot 180:sc= 0.0287 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= -0.0443 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 147:sc= 1.07 USER MOD Single : A 24 HIS :FLIP no HD1:sc= -0.922 F(o=-2.8,f=-0.92) USER MOD Single : A 27 ASN : amide:sc= -0.225 K(o=-0.23,f=-2.6!) USER MOD Single : A 29 SER OG : rot 163:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0.371 K(o=0.37,f=-0.28) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N LYS A 3 -10.780 4.555 -3.800 1.00 1.00 N ATOM 22 CA LYS A 3 -9.909 3.863 -4.759 1.00 1.00 C ATOM 23 C LYS A 3 -9.167 2.747 -4.037 1.00 1.00 C ATOM 24 O LYS A 3 -9.610 1.604 -4.108 1.00 1.00 O ATOM 25 CB LYS A 3 -8.935 4.780 -5.523 1.00 1.00 C ATOM 26 CG LYS A 3 -9.603 5.985 -6.185 1.00 1.00 C ATOM 27 CD LYS A 3 -8.802 6.514 -7.379 1.00 1.00 C ATOM 28 CE LYS A 3 -8.847 5.514 -8.540 1.00 1.00 C ATOM 29 NZ LYS A 3 -8.659 6.169 -9.848 1.00 1.00 N ATOM 0 HA LYS A 3 -10.556 3.453 -5.535 1.00 1.00 H new ATOM 0 HB2 LYS A 3 -8.170 5.136 -4.833 1.00 1.00 H new ATOM 0 HB3 LYS A 3 -8.426 4.194 -6.288 1.00 1.00 H new ATOM 0 HG2 LYS A 3 -10.603 5.706 -6.517 1.00 1.00 H new ATOM 0 HG3 LYS A 3 -9.722 6.781 -5.450 1.00 1.00 H new ATOM 0 HD2 LYS A 3 -9.208 7.473 -7.701 1.00 1.00 H new ATOM 0 HD3 LYS A 3 -7.768 6.689 -7.082 1.00 1.00 H new ATOM 0 HE2 LYS A 3 -8.072 4.761 -8.398 1.00 1.00 H new ATOM 0 HE3 LYS A 3 -9.804 4.993 -8.531 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 -8.697 5.454 -10.603 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 -9.413 6.870 -9.997 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 -7.735 6.645 -9.868 1.00 1.00 H new ATOM 43 N LEU A 4 -8.102 3.094 -3.317 1.00 1.00 N ATOM 44 CA LEU A 4 -7.406 2.289 -2.332 1.00 1.00 C ATOM 45 C LEU A 4 -8.468 1.727 -1.360 1.00 1.00 C ATOM 46 O LEU A 4 -9.072 2.523 -0.632 1.00 1.00 O ATOM 47 CB LEU A 4 -6.335 3.167 -1.639 1.00 1.00 C ATOM 48 CG LEU A 4 -4.901 2.647 -1.836 1.00 1.00 C ATOM 49 CD1 LEU A 4 -3.879 3.693 -1.397 1.00 1.00 C ATOM 50 CD2 LEU A 4 -4.611 1.378 -1.050 1.00 1.00 C ATOM 0 H LEU A 4 -7.676 4.015 -3.419 1.00 1.00 H new ATOM 0 HA LEU A 4 -6.877 1.445 -2.774 1.00 1.00 H new ATOM 0 HB2 LEU A 4 -6.402 4.183 -2.027 1.00 1.00 H new ATOM 0 HB3 LEU A 4 -6.552 3.218 -0.572 1.00 1.00 H new ATOM 0 HG LEU A 4 -4.818 2.432 -2.901 1.00 1.00 H new ATOM 0 HD11 LEU A 4 -2.872 3.303 -1.546 1.00 1.00 H new ATOM 0 HD12 LEU A 4 -4.008 4.599 -1.989 1.00 1.00 H new ATOM 0 HD13 LEU A 4 -4.026 3.925 -0.342 1.00 1.00 H new ATOM 0 HD21 LEU A 4 -3.583 1.064 -1.233 1.00 1.00 H new ATOM 0 HD22 LEU A 4 -4.748 1.570 0.014 1.00 1.00 H new ATOM 0 HD23 LEU A 4 -5.293 0.589 -1.367 1.00 1.00 H new ATOM 62 N PRO A 5 -8.764 0.412 -1.391 1.00 1.00 N ATOM 63 CA PRO A 5 -9.738 -0.254 -0.527 1.00 1.00 C ATOM 64 C PRO A 5 -9.134 -0.649 0.825 1.00 1.00 C ATOM 65 O PRO A 5 -7.915 -0.633 0.965 1.00 1.00 O ATOM 66 CB PRO A 5 -10.098 -1.543 -1.271 1.00 1.00 C ATOM 67 CG PRO A 5 -8.897 -1.872 -2.146 1.00 1.00 C ATOM 68 CD PRO A 5 -8.148 -0.548 -2.289 1.00 1.00 C ATOM 0 HA PRO A 5 -10.583 0.406 -0.328 1.00 1.00 H new ATOM 0 HB2 PRO A 5 -10.304 -2.353 -0.571 1.00 1.00 H new ATOM 0 HB3 PRO A 5 -10.995 -1.407 -1.875 1.00 1.00 H new ATOM 0 HG2 PRO A 5 -8.269 -2.635 -1.686 1.00 1.00 H new ATOM 0 HG3 PRO A 5 -9.208 -2.258 -3.117 1.00 1.00 H new ATOM 0 HD2 PRO A 5 -7.094 -0.678 -2.044 1.00 1.00 H new ATOM 0 HD3 PRO A 5 -8.195 -0.192 -3.318 1.00 1.00 H new ATOM 76 N PRO A 6 -9.926 -1.122 1.801 1.00 1.00 N ATOM 77 CA PRO A 6 -9.389 -1.880 2.928 1.00 1.00 C ATOM 78 C PRO A 6 -8.746 -3.203 2.454 1.00 1.00 C ATOM 79 O PRO A 6 -8.894 -3.591 1.293 1.00 1.00 O ATOM 80 CB PRO A 6 -10.593 -2.118 3.844 1.00 1.00 C ATOM 81 CG PRO A 6 -11.783 -2.117 2.884 1.00 1.00 C ATOM 82 CD PRO A 6 -11.379 -1.084 1.840 1.00 1.00 C ATOM 0 HA PRO A 6 -8.592 -1.348 3.447 1.00 1.00 H new ATOM 0 HB2 PRO A 6 -10.509 -3.065 4.378 1.00 1.00 H new ATOM 0 HB3 PRO A 6 -10.685 -1.335 4.597 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -11.944 -3.099 2.439 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -12.709 -1.840 3.389 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -11.805 -1.323 0.865 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -11.739 -0.091 2.110 1.00 1.00 H new ATOM 90 N GLY A 7 -8.012 -3.905 3.331 1.00 1.00 N ATOM 91 CA GLY A 7 -7.355 -5.170 2.986 1.00 1.00 C ATOM 92 C GLY A 7 -5.878 -5.002 2.619 1.00 1.00 C ATOM 93 O GLY A 7 -5.395 -5.615 1.665 1.00 1.00 O ATOM 0 H GLY A 7 -7.859 -3.611 4.296 1.00 1.00 H new ATOM 0 HA2 GLY A 7 -7.438 -5.856 3.829 1.00 1.00 H new ATOM 0 HA3 GLY A 7 -7.881 -5.629 2.149 1.00 1.00 H new ATOM 97 N TRP A 8 -5.148 -4.153 3.345 1.00 1.00 N ATOM 98 CA TRP A 8 -3.825 -3.671 2.984 1.00 1.00 C ATOM 99 C TRP A 8 -2.886 -3.681 4.181 1.00 1.00 C ATOM 100 O TRP A 8 -3.317 -3.562 5.330 1.00 1.00 O ATOM 101 CB TRP A 8 -3.973 -2.245 2.454 1.00 1.00 C ATOM 102 CG TRP A 8 -4.507 -2.165 1.062 1.00 1.00 C ATOM 103 CD1 TRP A 8 -5.763 -2.443 0.656 1.00 1.00 C ATOM 104 CD2 TRP A 8 -3.791 -1.792 -0.144 1.00 1.00 C ATOM 105 NE1 TRP A 8 -5.864 -2.246 -0.695 1.00 1.00 N ATOM 106 CE2 TRP A 8 -4.676 -1.857 -1.250 1.00 1.00 C ATOM 107 CE3 TRP A 8 -2.484 -1.366 -0.402 1.00 1.00 C ATOM 108 CZ2 TRP A 8 -4.282 -1.541 -2.554 1.00 1.00 C ATOM 109 CZ3 TRP A 8 -2.044 -1.128 -1.717 1.00 1.00 C ATOM 110 CH2 TRP A 8 -2.938 -1.219 -2.801 1.00 1.00 C ATOM 0 H TRP A 8 -5.479 -3.772 4.231 1.00 1.00 H new ATOM 0 HA TRP A 8 -3.396 -4.326 2.226 1.00 1.00 H new ATOM 0 HB2 TRP A 8 -4.635 -1.689 3.118 1.00 1.00 H new ATOM 0 HB3 TRP A 8 -3.001 -1.753 2.488 1.00 1.00 H new ATOM 0 HD1 TRP A 8 -6.566 -2.771 1.299 1.00 1.00 H new ATOM 0 HE1 TRP A 8 -6.725 -2.374 -1.226 1.00 1.00 H new ATOM 0 HE3 TRP A 8 -1.801 -1.217 0.422 1.00 1.00 H new ATOM 0 HZ2 TRP A 8 -5.001 -1.545 -3.360 1.00 1.00 H new ATOM 0 HZ3 TRP A 8 -1.010 -0.873 -1.897 1.00 1.00 H new ATOM 0 HH2 TRP A 8 -2.594 -1.043 -3.810 1.00 1.00 H new ATOM 121 N GLU A 9 -1.594 -3.741 3.886 1.00 1.00 N ATOM 122 CA GLU A 9 -0.472 -3.543 4.781 1.00 1.00 C ATOM 123 C GLU A 9 0.290 -2.340 4.247 1.00 1.00 C ATOM 124 O GLU A 9 0.599 -2.276 3.055 1.00 1.00 O ATOM 125 CB GLU A 9 0.449 -4.767 4.759 1.00 1.00 C ATOM 126 CG GLU A 9 -0.209 -6.028 5.317 1.00 1.00 C ATOM 127 CD GLU A 9 -0.079 -6.189 6.831 1.00 1.00 C ATOM 128 OE1 GLU A 9 0.077 -5.185 7.562 1.00 1.00 O ATOM 129 OE2 GLU A 9 -0.127 -7.351 7.301 1.00 1.00 O ATOM 0 H GLU A 9 -1.284 -3.946 2.936 1.00 1.00 H new ATOM 0 HA GLU A 9 -0.813 -3.392 5.805 1.00 1.00 H new ATOM 0 HB2 GLU A 9 0.768 -4.955 3.734 1.00 1.00 H new ATOM 0 HB3 GLU A 9 1.347 -4.548 5.337 1.00 1.00 H new ATOM 0 HG2 GLU A 9 -1.267 -6.018 5.054 1.00 1.00 H new ATOM 0 HG3 GLU A 9 0.232 -6.899 4.832 1.00 1.00 H new ATOM 136 N LYS A 10 0.618 -1.386 5.110 1.00 1.00 N ATOM 137 CA LYS A 10 1.503 -0.292 4.721 1.00 1.00 C ATOM 138 C LYS A 10 2.923 -0.823 4.838 1.00 1.00 C ATOM 139 O LYS A 10 3.419 -1.094 5.931 1.00 1.00 O ATOM 140 CB LYS A 10 1.217 0.999 5.500 1.00 1.00 C ATOM 141 CG LYS A 10 -0.209 1.478 5.162 1.00 1.00 C ATOM 142 CD LYS A 10 -0.430 2.964 5.441 1.00 1.00 C ATOM 143 CE LYS A 10 -1.877 3.402 5.202 1.00 1.00 C ATOM 144 NZ LYS A 10 -2.761 3.030 6.320 1.00 1.00 N ATOM 0 H LYS A 10 0.289 -1.346 6.075 1.00 1.00 H new ATOM 0 HA LYS A 10 1.332 0.020 3.691 1.00 1.00 H new ATOM 0 HB2 LYS A 10 1.312 0.822 6.571 1.00 1.00 H new ATOM 0 HB3 LYS A 10 1.945 1.767 5.238 1.00 1.00 H new ATOM 0 HG2 LYS A 10 -0.412 1.279 4.110 1.00 1.00 H new ATOM 0 HG3 LYS A 10 -0.927 0.896 5.740 1.00 1.00 H new ATOM 0 HD2 LYS A 10 -0.155 3.180 6.473 1.00 1.00 H new ATOM 0 HD3 LYS A 10 0.233 3.551 4.805 1.00 1.00 H new ATOM 0 HE2 LYS A 10 -1.909 4.482 5.059 1.00 1.00 H new ATOM 0 HE3 LYS A 10 -2.246 2.947 4.282 1.00 1.00 H new ATOM 0 HZ1 LYS A 10 -3.731 3.346 6.116 1.00 1.00 H new ATOM 0 HZ2 LYS A 10 -2.752 1.997 6.441 1.00 1.00 H new ATOM 0 HZ3 LYS A 10 -2.426 3.484 7.194 1.00 1.00 H new ATOM 158 N ARG A 11 3.545 -1.079 3.692 1.00 1.00 N ATOM 159 CA ARG A 11 4.836 -1.730 3.538 1.00 1.00 C ATOM 160 C ARG A 11 5.687 -0.855 2.643 1.00 1.00 C ATOM 161 O ARG A 11 5.162 0.003 1.927 1.00 1.00 O ATOM 162 CB ARG A 11 4.662 -3.152 2.964 1.00 1.00 C ATOM 163 CG ARG A 11 4.220 -4.111 4.075 1.00 1.00 C ATOM 164 CD ARG A 11 4.107 -5.575 3.627 1.00 1.00 C ATOM 165 NE ARG A 11 4.021 -6.427 4.822 1.00 1.00 N ATOM 166 CZ ARG A 11 3.295 -7.523 5.057 1.00 1.00 C ATOM 167 NH1 ARG A 11 2.654 -8.169 4.088 1.00 1.00 N ATOM 168 NH2 ARG A 11 3.231 -7.950 6.312 1.00 1.00 N ATOM 0 H ARG A 11 3.135 -0.821 2.794 1.00 1.00 H new ATOM 0 HA ARG A 11 5.329 -1.848 4.503 1.00 1.00 H new ATOM 0 HB2 ARG A 11 3.922 -3.143 2.164 1.00 1.00 H new ATOM 0 HB3 ARG A 11 5.600 -3.495 2.527 1.00 1.00 H new ATOM 0 HG2 ARG A 11 4.930 -4.048 4.899 1.00 1.00 H new ATOM 0 HG3 ARG A 11 3.254 -3.784 4.460 1.00 1.00 H new ATOM 0 HD2 ARG A 11 3.225 -5.712 3.001 1.00 1.00 H new ATOM 0 HD3 ARG A 11 4.972 -5.854 3.025 1.00 1.00 H new ATOM 0 HE ARG A 11 4.613 -6.133 5.599 1.00 1.00 H new ATOM 0 HH11 ARG A 11 2.707 -7.830 3.127 1.00 1.00 H new ATOM 0 HH12 ARG A 11 2.109 -9.003 4.305 1.00 1.00 H new ATOM 0 HH21 ARG A 11 3.724 -7.445 7.048 1.00 1.00 H new ATOM 0 HH22 ARG A 11 2.688 -8.783 6.540 1.00 1.00 H new ATOM 182 N MET A 12 6.998 -1.069 2.688 1.00 1.00 N ATOM 183 CA MET A 12 7.963 -0.259 1.969 1.00 1.00 C ATOM 184 C MET A 12 8.741 -1.139 1.013 1.00 1.00 C ATOM 185 O MET A 12 8.972 -2.313 1.307 1.00 1.00 O ATOM 186 CB MET A 12 8.890 0.477 2.947 1.00 1.00 C ATOM 187 CG MET A 12 8.131 1.581 3.689 1.00 1.00 C ATOM 188 SD MET A 12 8.918 2.147 5.215 1.00 1.00 S ATOM 189 CE MET A 12 7.545 3.103 5.909 1.00 1.00 C ATOM 0 H MET A 12 7.421 -1.820 3.233 1.00 1.00 H new ATOM 0 HA MET A 12 7.441 0.503 1.390 1.00 1.00 H new ATOM 0 HB2 MET A 12 9.305 -0.231 3.665 1.00 1.00 H new ATOM 0 HB3 MET A 12 9.730 0.909 2.403 1.00 1.00 H new ATOM 0 HG2 MET A 12 8.012 2.433 3.020 1.00 1.00 H new ATOM 0 HG3 MET A 12 7.130 1.219 3.925 1.00 1.00 H new ATOM 0 HE1 MET A 12 7.847 3.534 6.864 1.00 1.00 H new ATOM 0 HE2 MET A 12 7.273 3.903 5.220 1.00 1.00 H new ATOM 0 HE3 MET A 12 6.687 2.449 6.062 1.00 1.00 H new ATOM 199 N SER A 13 9.128 -0.575 -0.127 1.00 1.00 N ATOM 200 CA SER A 13 9.851 -1.300 -1.153 1.00 1.00 C ATOM 201 C SER A 13 11.345 -1.083 -0.944 1.00 1.00 C ATOM 202 O SER A 13 11.814 0.057 -0.854 1.00 1.00 O ATOM 203 CB SER A 13 9.389 -0.839 -2.534 1.00 1.00 C ATOM 204 OG SER A 13 9.740 -1.807 -3.501 1.00 1.00 O ATOM 0 H SER A 13 8.946 0.401 -0.361 1.00 1.00 H new ATOM 0 HA SER A 13 9.648 -2.369 -1.086 1.00 1.00 H new ATOM 0 HB2 SER A 13 8.310 -0.685 -2.534 1.00 1.00 H new ATOM 0 HB3 SER A 13 9.848 0.119 -2.781 1.00 1.00 H new ATOM 0 HG SER A 13 10.438 -1.446 -4.087 1.00 1.00 H new ATOM 210 N ARG A 14 12.098 -2.186 -0.883 1.00 1.00 N ATOM 211 CA ARG A 14 13.559 -2.157 -0.795 1.00 1.00 C ATOM 212 C ARG A 14 14.237 -1.695 -2.088 1.00 1.00 C ATOM 213 O ARG A 14 15.466 -1.612 -2.109 1.00 1.00 O ATOM 214 CB ARG A 14 14.124 -3.488 -0.262 1.00 1.00 C ATOM 215 CG ARG A 14 13.666 -4.762 -0.987 1.00 1.00 C ATOM 216 CD ARG A 14 14.253 -6.003 -0.293 1.00 1.00 C ATOM 217 NE ARG A 14 13.466 -7.210 -0.597 1.00 1.00 N ATOM 218 CZ ARG A 14 13.431 -7.889 -1.747 1.00 1.00 C ATOM 219 NH1 ARG A 14 14.404 -7.768 -2.642 1.00 1.00 N ATOM 220 NH2 ARG A 14 12.402 -8.687 -1.993 1.00 1.00 N ATOM 0 H ARG A 14 11.708 -3.128 -0.893 1.00 1.00 H new ATOM 0 HA ARG A 14 13.807 -1.391 -0.060 1.00 1.00 H new ATOM 0 HB2 ARG A 14 15.212 -3.441 -0.308 1.00 1.00 H new ATOM 0 HB3 ARG A 14 13.853 -3.577 0.790 1.00 1.00 H new ATOM 0 HG2 ARG A 14 12.577 -4.817 -0.989 1.00 1.00 H new ATOM 0 HG3 ARG A 14 13.986 -4.732 -2.029 1.00 1.00 H new ATOM 0 HD2 ARG A 14 15.284 -6.148 -0.615 1.00 1.00 H new ATOM 0 HD3 ARG A 14 14.275 -5.843 0.785 1.00 1.00 H new ATOM 0 HE ARG A 14 12.880 -7.569 0.157 1.00 1.00 H new ATOM 0 HH11 ARG A 14 15.194 -7.149 -2.456 1.00 1.00 H new ATOM 0 HH12 ARG A 14 14.362 -8.294 -3.515 1.00 1.00 H new ATOM 0 HH21 ARG A 14 11.651 -8.776 -1.309 1.00 1.00 H new ATOM 0 HH22 ARG A 14 12.361 -9.212 -2.867 1.00 1.00 H new ATOM 234 N SER A 15 13.491 -1.338 -3.137 1.00 1.00 N ATOM 235 CA SER A 15 14.000 -0.618 -4.281 1.00 1.00 C ATOM 236 C SER A 15 14.805 0.601 -3.834 1.00 1.00 C ATOM 237 O SER A 15 15.909 0.833 -4.328 1.00 1.00 O ATOM 238 CB SER A 15 12.846 -0.209 -5.200 1.00 1.00 C ATOM 239 OG SER A 15 11.793 0.385 -4.464 1.00 1.00 O ATOM 0 H SER A 15 12.496 -1.552 -3.205 1.00 1.00 H new ATOM 0 HA SER A 15 14.669 -1.272 -4.840 1.00 1.00 H new ATOM 0 HB2 SER A 15 13.208 0.491 -5.953 1.00 1.00 H new ATOM 0 HB3 SER A 15 12.473 -1.084 -5.732 1.00 1.00 H new ATOM 0 HG SER A 15 11.069 0.638 -5.075 1.00 1.00 H new ATOM 245 N SER A 16 14.276 1.403 -2.908 1.00 1.00 N ATOM 246 CA SER A 16 14.941 2.567 -2.377 1.00 1.00 C ATOM 247 C SER A 16 14.470 2.838 -0.945 1.00 1.00 C ATOM 248 O SER A 16 15.218 2.622 0.012 1.00 1.00 O ATOM 249 CB SER A 16 14.655 3.730 -3.317 1.00 1.00 C ATOM 250 OG SER A 16 15.188 3.509 -4.617 1.00 1.00 O ATOM 0 H SER A 16 13.352 1.247 -2.505 1.00 1.00 H new ATOM 0 HA SER A 16 16.019 2.416 -2.320 1.00 1.00 H new ATOM 0 HB2 SER A 16 13.578 3.882 -3.388 1.00 1.00 H new ATOM 0 HB3 SER A 16 15.079 4.644 -2.902 1.00 1.00 H new ATOM 0 HG SER A 16 14.982 4.277 -5.190 1.00 1.00 H new ATOM 256 N GLY A 17 13.224 3.276 -0.780 1.00 1.00 N ATOM 257 CA GLY A 17 12.682 3.737 0.485 1.00 1.00 C ATOM 258 C GLY A 17 11.413 4.512 0.182 1.00 1.00 C ATOM 259 O GLY A 17 11.398 5.740 0.229 1.00 1.00 O ATOM 0 H GLY A 17 12.551 3.319 -1.545 1.00 1.00 H new ATOM 0 HA2 GLY A 17 12.468 2.893 1.141 1.00 1.00 H new ATOM 0 HA3 GLY A 17 13.403 4.369 1.003 1.00 1.00 H new ATOM 263 N ARG A 18 10.357 3.797 -0.199 1.00 1.00 N ATOM 264 CA ARG A 18 9.037 4.343 -0.505 1.00 1.00 C ATOM 265 C ARG A 18 8.000 3.478 0.163 1.00 1.00 C ATOM 266 O ARG A 18 8.253 2.289 0.351 1.00 1.00 O ATOM 267 CB ARG A 18 8.753 4.265 -2.004 1.00 1.00 C ATOM 268 CG ARG A 18 9.636 5.170 -2.878 1.00 1.00 C ATOM 269 CD ARG A 18 9.034 5.266 -4.284 1.00 1.00 C ATOM 270 NE ARG A 18 9.862 6.076 -5.198 1.00 1.00 N ATOM 271 CZ ARG A 18 9.426 6.886 -6.171 1.00 1.00 C ATOM 272 NH1 ARG A 18 8.138 7.194 -6.264 1.00 1.00 N ATOM 273 NH2 ARG A 18 10.299 7.371 -7.051 1.00 1.00 N ATOM 0 H ARG A 18 10.399 2.784 -0.307 1.00 1.00 H new ATOM 0 HA ARG A 18 9.007 5.378 -0.165 1.00 1.00 H new ATOM 0 HB2 ARG A 18 8.881 3.233 -2.330 1.00 1.00 H new ATOM 0 HB3 ARG A 18 7.709 4.526 -2.175 1.00 1.00 H new ATOM 0 HG2 ARG A 18 9.710 6.163 -2.434 1.00 1.00 H new ATOM 0 HG3 ARG A 18 10.648 4.768 -2.931 1.00 1.00 H new ATOM 0 HD2 ARG A 18 8.918 4.263 -4.696 1.00 1.00 H new ATOM 0 HD3 ARG A 18 8.037 5.701 -4.220 1.00 1.00 H new ATOM 0 HE ARG A 18 10.873 6.012 -5.076 1.00 1.00 H new ATOM 0 HH11 ARG A 18 7.473 6.813 -5.591 1.00 1.00 H new ATOM 0 HH12 ARG A 18 7.814 7.812 -7.008 1.00 1.00 H new ATOM 0 HH21 ARG A 18 11.286 7.124 -6.979 1.00 1.00 H new ATOM 0 HH22 ARG A 18 9.981 7.989 -7.797 1.00 1.00 H new ATOM 287 N VAL A 19 6.806 4.025 0.373 1.00 1.00 N ATOM 288 CA VAL A 19 5.700 3.334 1.013 1.00 1.00 C ATOM 289 C VAL A 19 4.614 3.146 -0.054 1.00 1.00 C ATOM 290 O VAL A 19 3.609 3.845 -0.111 1.00 1.00 O ATOM 291 CB VAL A 19 5.383 4.031 2.359 1.00 1.00 C ATOM 292 CG1 VAL A 19 4.644 5.372 2.272 1.00 1.00 C ATOM 293 CG2 VAL A 19 4.704 3.113 3.382 1.00 1.00 C ATOM 0 H VAL A 19 6.580 4.980 0.096 1.00 1.00 H new ATOM 0 HA VAL A 19 5.892 2.316 1.351 1.00 1.00 H new ATOM 0 HB VAL A 19 6.383 4.273 2.718 1.00 1.00 H new ATOM 0 HG11 VAL A 19 4.479 5.762 3.276 1.00 1.00 H new ATOM 0 HG12 VAL A 19 5.243 6.081 1.701 1.00 1.00 H new ATOM 0 HG13 VAL A 19 3.684 5.227 1.777 1.00 1.00 H new ATOM 0 HG21 VAL A 19 4.513 3.669 4.300 1.00 1.00 H new ATOM 0 HG22 VAL A 19 3.761 2.749 2.975 1.00 1.00 H new ATOM 0 HG23 VAL A 19 5.355 2.267 3.600 1.00 1.00 H new ATOM 303 N TYR A 20 4.899 2.223 -0.976 1.00 1.00 N ATOM 304 CA TYR A 20 4.038 1.703 -2.044 1.00 1.00 C ATOM 305 C TYR A 20 3.033 0.645 -1.554 1.00 1.00 C ATOM 306 O TYR A 20 2.450 -0.052 -2.365 1.00 1.00 O ATOM 307 CB TYR A 20 4.910 1.087 -3.169 1.00 1.00 C ATOM 308 CG TYR A 20 5.388 -0.336 -2.902 1.00 1.00 C ATOM 309 CD1 TYR A 20 5.863 -0.687 -1.628 1.00 1.00 C ATOM 310 CD2 TYR A 20 5.184 -1.343 -3.863 1.00 1.00 C ATOM 311 CE1 TYR A 20 6.006 -2.038 -1.272 1.00 1.00 C ATOM 312 CE2 TYR A 20 5.363 -2.696 -3.522 1.00 1.00 C ATOM 313 CZ TYR A 20 5.747 -3.051 -2.213 1.00 1.00 C ATOM 314 OH TYR A 20 5.859 -4.359 -1.853 1.00 1.00 O ATOM 0 H TYR A 20 5.818 1.781 -0.997 1.00 1.00 H new ATOM 0 HA TYR A 20 3.462 2.550 -2.416 1.00 1.00 H new ATOM 0 HB2 TYR A 20 4.339 1.095 -4.097 1.00 1.00 H new ATOM 0 HB3 TYR A 20 5.780 1.724 -3.325 1.00 1.00 H new ATOM 0 HD1 TYR A 20 6.120 0.086 -0.918 1.00 1.00 H new ATOM 0 HD2 TYR A 20 4.889 -1.076 -4.867 1.00 1.00 H new ATOM 0 HE1 TYR A 20 6.316 -2.300 -0.271 1.00 1.00 H new ATOM 0 HE2 TYR A 20 5.206 -3.464 -4.265 1.00 1.00 H new ATOM 0 HH TYR A 20 5.645 -4.929 -2.621 1.00 1.00 H new ATOM 324 N TYR A 21 2.829 0.509 -0.252 1.00 1.00 N ATOM 325 CA TYR A 21 2.019 -0.476 0.469 1.00 1.00 C ATOM 326 C TYR A 21 2.061 -1.897 -0.114 1.00 1.00 C ATOM 327 O TYR A 21 2.960 -2.262 -0.865 1.00 1.00 O ATOM 328 CB TYR A 21 0.587 0.039 0.602 1.00 1.00 C ATOM 329 CG TYR A 21 0.342 1.356 1.285 1.00 1.00 C ATOM 330 CD1 TYR A 21 1.370 2.165 1.805 1.00 1.00 C ATOM 331 CD2 TYR A 21 -0.992 1.768 1.391 1.00 1.00 C ATOM 332 CE1 TYR A 21 1.080 3.445 2.293 1.00 1.00 C ATOM 333 CE2 TYR A 21 -1.283 3.016 1.935 1.00 1.00 C ATOM 334 CZ TYR A 21 -0.249 3.901 2.301 1.00 1.00 C ATOM 335 OH TYR A 21 -0.542 5.167 2.698 1.00 1.00 O ATOM 0 H TYR A 21 3.274 1.154 0.401 1.00 1.00 H new ATOM 0 HA TYR A 21 2.468 -0.583 1.456 1.00 1.00 H new ATOM 0 HB2 TYR A 21 0.168 0.107 -0.402 1.00 1.00 H new ATOM 0 HB3 TYR A 21 0.014 -0.719 1.136 1.00 1.00 H new ATOM 0 HD1 TYR A 21 2.385 1.797 1.828 1.00 1.00 H new ATOM 0 HD2 TYR A 21 -1.789 1.122 1.053 1.00 1.00 H new ATOM 0 HE1 TYR A 21 1.874 4.078 2.661 1.00 1.00 H new ATOM 0 HE2 TYR A 21 -2.313 3.309 2.078 1.00 1.00 H new ATOM 0 HH TYR A 21 -1.315 5.497 2.194 1.00 1.00 H new ATOM 345 N PHE A 22 1.120 -2.744 0.300 1.00 1.00 N ATOM 346 CA PHE A 22 0.757 -3.967 -0.373 1.00 1.00 C ATOM 347 C PHE A 22 -0.638 -4.387 0.117 1.00 1.00 C ATOM 348 O PHE A 22 -0.856 -4.562 1.315 1.00 1.00 O ATOM 349 CB PHE A 22 1.846 -5.008 -0.070 1.00 1.00 C ATOM 350 CG PHE A 22 1.474 -6.470 -0.207 1.00 1.00 C ATOM 351 CD1 PHE A 22 0.862 -7.148 0.868 1.00 1.00 C ATOM 352 CD2 PHE A 22 1.820 -7.177 -1.372 1.00 1.00 C ATOM 353 CE1 PHE A 22 0.571 -8.519 0.766 1.00 1.00 C ATOM 354 CE2 PHE A 22 1.537 -8.549 -1.466 1.00 1.00 C ATOM 355 CZ PHE A 22 0.886 -9.212 -0.415 1.00 1.00 C ATOM 0 H PHE A 22 0.575 -2.581 1.147 1.00 1.00 H new ATOM 0 HA PHE A 22 0.699 -3.854 -1.456 1.00 1.00 H new ATOM 0 HB2 PHE A 22 2.691 -4.813 -0.730 1.00 1.00 H new ATOM 0 HB3 PHE A 22 2.194 -4.844 0.950 1.00 1.00 H new ATOM 0 HD1 PHE A 22 0.616 -6.612 1.773 1.00 1.00 H new ATOM 0 HD2 PHE A 22 2.302 -6.666 -2.192 1.00 1.00 H new ATOM 0 HE1 PHE A 22 0.107 -9.038 1.592 1.00 1.00 H new ATOM 0 HE2 PHE A 22 1.822 -9.097 -2.352 1.00 1.00 H new ATOM 0 HZ PHE A 22 0.627 -10.256 -0.514 1.00 1.00 H new ATOM 365 N ASN A 23 -1.604 -4.525 -0.786 1.00 1.00 N ATOM 366 CA ASN A 23 -2.841 -5.276 -0.594 1.00 1.00 C ATOM 367 C ASN A 23 -2.506 -6.747 -0.504 1.00 1.00 C ATOM 368 O ASN A 23 -1.623 -7.217 -1.215 1.00 1.00 O ATOM 369 CB ASN A 23 -3.724 -5.143 -1.824 1.00 1.00 C ATOM 370 CG ASN A 23 -5.063 -5.834 -1.685 1.00 1.00 C ATOM 371 OD1 ASN A 23 -5.193 -6.983 -2.070 1.00 1.00 O ATOM 372 ND2 ASN A 23 -6.066 -5.188 -1.125 1.00 1.00 N ATOM 0 H ASN A 23 -1.544 -4.099 -1.711 1.00 1.00 H new ATOM 0 HA ASN A 23 -3.337 -4.899 0.301 1.00 1.00 H new ATOM 0 HB2 ASN A 23 -3.890 -4.085 -2.030 1.00 1.00 H new ATOM 0 HB3 ASN A 23 -3.199 -5.557 -2.685 1.00 1.00 H new ATOM 0 HD21 ASN A 23 -6.968 -5.649 -1.008 1.00 1.00 H new ATOM 0 HD22 ASN A 23 -5.940 -4.227 -0.808 1.00 1.00 H new ATOM 379 N HIS A 24 -3.291 -7.490 0.260 1.00 1.00 N ATOM 380 CA HIS A 24 -2.988 -8.870 0.589 1.00 1.00 C ATOM 381 C HIS A 24 -3.955 -9.895 -0.001 1.00 1.00 C ATOM 382 O HIS A 24 -3.878 -11.083 0.319 1.00 1.00 O ATOM 383 CB HIS A 24 -2.864 -8.958 2.116 1.00 1.00 C ATOM 384 CG HIS A 24 -4.064 -8.563 2.946 1.00 1.00 C ATOM 385 ND1 HIS A 24 -5.281 -9.187 3.010 1.00 1.00 N flip ATOM 386 CD2 HIS A 24 -4.098 -7.511 3.834 1.00 1.00 C flip ATOM 387 CE1 HIS A 24 -6.090 -8.466 3.888 1.00 1.00 C flip ATOM 388 NE2 HIS A 24 -5.328 -7.476 4.372 1.00 1.00 N flip ATOM 0 H HIS A 24 -4.160 -7.149 0.670 1.00 1.00 H new ATOM 0 HA HIS A 24 -2.046 -9.146 0.116 1.00 1.00 H new ATOM 0 HB2 HIS A 24 -2.604 -9.985 2.372 1.00 1.00 H new ATOM 0 HB3 HIS A 24 -2.026 -8.331 2.420 1.00 1.00 H new ATOM 0 HD2 HIS A 24 -3.284 -6.837 4.057 1.00 1.00 H new ATOM 0 HE1 HIS A 24 -7.124 -8.666 4.129 1.00 1.00 H new ATOM 0 HE2 HIS A 24 -5.640 -6.788 5.057 1.00 1.00 H new ATOM 396 N ILE A 25 -4.858 -9.450 -0.862 1.00 1.00 N ATOM 397 CA ILE A 25 -5.995 -10.180 -1.395 1.00 1.00 C ATOM 398 C ILE A 25 -5.695 -10.349 -2.875 1.00 1.00 C ATOM 399 O ILE A 25 -5.409 -11.456 -3.336 1.00 1.00 O ATOM 400 CB ILE A 25 -7.299 -9.397 -1.098 1.00 1.00 C ATOM 401 CG1 ILE A 25 -7.420 -9.051 0.406 1.00 1.00 C ATOM 402 CG2 ILE A 25 -8.520 -10.189 -1.593 1.00 1.00 C ATOM 403 CD1 ILE A 25 -8.251 -7.815 0.684 1.00 1.00 C ATOM 0 H ILE A 25 -4.810 -8.501 -1.232 1.00 1.00 H new ATOM 0 HA ILE A 25 -6.147 -11.159 -0.941 1.00 1.00 H new ATOM 0 HB ILE A 25 -7.262 -8.452 -1.641 1.00 1.00 H new ATOM 0 HG12 ILE A 25 -7.861 -9.899 0.930 1.00 1.00 H new ATOM 0 HG13 ILE A 25 -6.421 -8.906 0.817 1.00 1.00 H new ATOM 0 HG21 ILE A 25 -9.429 -9.628 -1.378 1.00 1.00 H new ATOM 0 HG22 ILE A 25 -8.438 -10.350 -2.668 1.00 1.00 H new ATOM 0 HG23 ILE A 25 -8.560 -11.152 -1.084 1.00 1.00 H new ATOM 0 HD11 ILE A 25 -8.290 -7.637 1.759 1.00 1.00 H new ATOM 0 HD12 ILE A 25 -7.800 -6.955 0.190 1.00 1.00 H new ATOM 0 HD13 ILE A 25 -9.262 -7.963 0.304 1.00 1.00 H new ATOM 415 N THR A 26 -5.682 -9.239 -3.600 1.00 1.00 N ATOM 416 CA THR A 26 -5.450 -9.169 -5.023 1.00 1.00 C ATOM 417 C THR A 26 -3.975 -8.897 -5.347 1.00 1.00 C ATOM 418 O THR A 26 -3.575 -9.025 -6.502 1.00 1.00 O ATOM 419 CB THR A 26 -6.413 -8.132 -5.606 1.00 1.00 C ATOM 420 OG1 THR A 26 -6.225 -6.870 -4.998 1.00 1.00 O ATOM 421 CG2 THR A 26 -7.867 -8.562 -5.357 1.00 1.00 C ATOM 0 H THR A 26 -5.842 -8.321 -3.184 1.00 1.00 H new ATOM 0 HA THR A 26 -5.654 -10.131 -5.493 1.00 1.00 H new ATOM 0 HB THR A 26 -6.211 -8.061 -6.675 1.00 1.00 H new ATOM 0 HG1 THR A 26 -6.850 -6.223 -5.387 1.00 1.00 H new ATOM 0 HG21 THR A 26 -8.544 -7.817 -5.776 1.00 1.00 H new ATOM 0 HG22 THR A 26 -8.048 -9.525 -5.834 1.00 1.00 H new ATOM 0 HG23 THR A 26 -8.042 -8.649 -4.285 1.00 1.00 H new ATOM 429 N ASN A 27 -3.159 -8.636 -4.317 1.00 1.00 N ATOM 430 CA ASN A 27 -1.726 -8.343 -4.387 1.00 1.00 C ATOM 431 C ASN A 27 -1.473 -7.170 -5.341 1.00 1.00 C ATOM 432 O ASN A 27 -1.170 -7.340 -6.523 1.00 1.00 O ATOM 433 CB ASN A 27 -0.940 -9.620 -4.712 1.00 1.00 C ATOM 434 CG ASN A 27 0.566 -9.405 -4.827 1.00 1.00 C ATOM 435 OD1 ASN A 27 1.097 -8.312 -4.649 1.00 1.00 O ATOM 436 ND2 ASN A 27 1.300 -10.473 -5.074 1.00 1.00 N ATOM 0 H ASN A 27 -3.504 -8.624 -3.357 1.00 1.00 H new ATOM 0 HA ASN A 27 -1.354 -8.013 -3.417 1.00 1.00 H new ATOM 0 HB2 ASN A 27 -1.133 -10.361 -3.937 1.00 1.00 H new ATOM 0 HB3 ASN A 27 -1.311 -10.035 -5.649 1.00 1.00 H new ATOM 0 HD21 ASN A 27 2.316 -10.394 -5.118 1.00 1.00 H new ATOM 0 HD22 ASN A 27 0.851 -11.377 -5.221 1.00 1.00 H new ATOM 443 N ALA A 28 -1.613 -5.961 -4.803 1.00 1.00 N ATOM 444 CA ALA A 28 -1.462 -4.673 -5.471 1.00 1.00 C ATOM 445 C ALA A 28 -0.723 -3.734 -4.513 1.00 1.00 C ATOM 446 O ALA A 28 -0.615 -4.055 -3.332 1.00 1.00 O ATOM 447 CB ALA A 28 -2.856 -4.134 -5.819 1.00 1.00 C ATOM 0 H ALA A 28 -1.852 -5.849 -3.818 1.00 1.00 H new ATOM 0 HA ALA A 28 -0.891 -4.761 -6.395 1.00 1.00 H new ATOM 0 HB1 ALA A 28 -2.759 -3.171 -6.319 1.00 1.00 H new ATOM 0 HB2 ALA A 28 -3.363 -4.837 -6.480 1.00 1.00 H new ATOM 0 HB3 ALA A 28 -3.437 -4.011 -4.905 1.00 1.00 H new ATOM 453 N SER A 29 -0.239 -2.581 -4.971 1.00 1.00 N ATOM 454 CA SER A 29 0.610 -1.690 -4.168 1.00 1.00 C ATOM 455 C SER A 29 0.307 -0.217 -4.542 1.00 1.00 C ATOM 456 O SER A 29 0.090 0.050 -5.727 1.00 1.00 O ATOM 457 CB SER A 29 2.086 -2.123 -4.322 1.00 1.00 C ATOM 458 OG SER A 29 2.371 -2.956 -5.445 1.00 1.00 O ATOM 0 H SER A 29 -0.423 -2.233 -5.912 1.00 1.00 H new ATOM 0 HA SER A 29 0.392 -1.767 -3.103 1.00 1.00 H new ATOM 0 HB2 SER A 29 2.703 -1.227 -4.391 1.00 1.00 H new ATOM 0 HB3 SER A 29 2.388 -2.649 -3.416 1.00 1.00 H new ATOM 0 HG SER A 29 3.336 -2.955 -5.617 1.00 1.00 H new ATOM 464 N GLN A 30 0.228 0.726 -3.580 1.00 1.00 N ATOM 465 CA GLN A 30 -0.213 2.125 -3.796 1.00 1.00 C ATOM 466 C GLN A 30 0.322 3.072 -2.712 1.00 1.00 C ATOM 467 O GLN A 30 0.995 2.628 -1.787 1.00 1.00 O ATOM 468 CB GLN A 30 -1.755 2.247 -3.851 1.00 1.00 C ATOM 469 CG GLN A 30 -2.329 2.044 -5.256 1.00 1.00 C ATOM 470 CD GLN A 30 -3.766 2.561 -5.388 1.00 1.00 C ATOM 471 OE1 GLN A 30 -4.695 1.802 -5.643 1.00 1.00 O ATOM 472 NE2 GLN A 30 -4.014 3.855 -5.225 1.00 1.00 N ATOM 0 H GLN A 30 0.474 0.534 -2.609 1.00 1.00 H new ATOM 0 HA GLN A 30 0.201 2.418 -4.761 1.00 1.00 H new ATOM 0 HB2 GLN A 30 -2.195 1.512 -3.177 1.00 1.00 H new ATOM 0 HB3 GLN A 30 -2.048 3.231 -3.485 1.00 1.00 H new ATOM 0 HG2 GLN A 30 -1.695 2.555 -5.980 1.00 1.00 H new ATOM 0 HG3 GLN A 30 -2.305 0.983 -5.504 1.00 1.00 H new ATOM 0 HE21 GLN A 30 -3.251 4.498 -5.013 1.00 1.00 H new ATOM 0 HE22 GLN A 30 -4.968 4.206 -5.312 1.00 1.00 H new ATOM 481 N TRP A 31 0.035 4.377 -2.832 1.00 1.00 N ATOM 482 CA TRP A 31 0.640 5.428 -2.023 1.00 1.00 C ATOM 483 C TRP A 31 -0.342 6.106 -1.061 1.00 1.00 C ATOM 484 O TRP A 31 0.083 6.568 -0.001 1.00 1.00 O ATOM 485 CB TRP A 31 1.176 6.525 -2.948 1.00 1.00 C ATOM 486 CG TRP A 31 1.900 6.105 -4.187 1.00 1.00 C ATOM 487 CD1 TRP A 31 1.455 6.310 -5.442 1.00 1.00 C ATOM 488 CD2 TRP A 31 3.184 5.440 -4.332 1.00 1.00 C ATOM 489 NE1 TRP A 31 2.386 5.855 -6.353 1.00 1.00 N ATOM 490 CE2 TRP A 31 3.490 5.330 -5.721 1.00 1.00 C ATOM 491 CE3 TRP A 31 4.130 4.927 -3.429 1.00 1.00 C ATOM 492 CZ2 TRP A 31 4.693 4.775 -6.182 1.00 1.00 C ATOM 493 CZ3 TRP A 31 5.312 4.324 -3.882 1.00 1.00 C ATOM 494 CH2 TRP A 31 5.607 4.251 -5.254 1.00 1.00 C ATOM 0 H TRP A 31 -0.639 4.731 -3.511 1.00 1.00 H new ATOM 0 HA TRP A 31 1.420 4.944 -1.436 1.00 1.00 H new ATOM 0 HB2 TRP A 31 0.335 7.150 -3.248 1.00 1.00 H new ATOM 0 HB3 TRP A 31 1.848 7.155 -2.365 1.00 1.00 H new ATOM 0 HD1 TRP A 31 0.509 6.764 -5.697 1.00 1.00 H new ATOM 0 HE1 TRP A 31 2.271 5.902 -7.365 1.00 1.00 H new ATOM 0 HE3 TRP A 31 3.944 4.998 -2.368 1.00 1.00 H new ATOM 0 HZ2 TRP A 31 4.914 4.751 -7.239 1.00 1.00 H new ATOM 0 HZ3 TRP A 31 6.006 3.909 -3.166 1.00 1.00 H new ATOM 0 HH2 TRP A 31 6.527 3.797 -5.591 1.00 1.00 H new ATOM 505 N GLU A 32 -1.604 6.299 -1.469 1.00 1.00 N ATOM 506 CA GLU A 32 -2.618 7.076 -0.731 1.00 1.00 C ATOM 507 C GLU A 32 -3.010 6.342 0.554 1.00 1.00 C ATOM 508 O GLU A 32 -2.469 5.283 0.815 1.00 1.00 O ATOM 509 CB GLU A 32 -3.833 7.370 -1.629 1.00 1.00 C ATOM 510 CG GLU A 32 -3.453 8.041 -2.959 1.00 1.00 C ATOM 511 CD GLU A 32 -3.346 7.086 -4.160 1.00 1.00 C ATOM 512 OE1 GLU A 32 -2.551 6.112 -4.160 1.00 1.00 O ATOM 513 OE2 GLU A 32 -4.040 7.358 -5.170 1.00 1.00 O ATOM 0 H GLU A 32 -1.960 5.911 -2.343 1.00 1.00 H new ATOM 0 HA GLU A 32 -2.195 8.038 -0.443 1.00 1.00 H new ATOM 0 HB2 GLU A 32 -4.358 6.437 -1.837 1.00 1.00 H new ATOM 0 HB3 GLU A 32 -4.528 8.014 -1.090 1.00 1.00 H new ATOM 0 HG2 GLU A 32 -4.194 8.807 -3.187 1.00 1.00 H new ATOM 0 HG3 GLU A 32 -2.498 8.550 -2.832 1.00 1.00 H new ATOM 520 N ARG A 33 -3.921 6.838 1.398 1.00 1.00 N ATOM 521 CA ARG A 33 -4.451 6.006 2.495 1.00 1.00 C ATOM 522 C ARG A 33 -5.741 5.322 2.039 1.00 1.00 C ATOM 523 O ARG A 33 -6.649 6.035 1.602 1.00 1.00 O ATOM 524 CB ARG A 33 -4.615 6.798 3.810 1.00 1.00 C ATOM 525 CG ARG A 33 -5.921 7.594 3.979 1.00 1.00 C ATOM 526 CD ARG A 33 -6.026 8.255 5.354 1.00 1.00 C ATOM 527 NE ARG A 33 -7.407 8.676 5.634 1.00 1.00 N ATOM 528 CZ ARG A 33 -7.946 9.883 5.432 1.00 1.00 C ATOM 529 NH1 ARG A 33 -7.269 10.840 4.805 1.00 1.00 N ATOM 530 NH2 ARG A 33 -9.171 10.110 5.883 1.00 1.00 N ATOM 0 H ARG A 33 -4.301 7.783 1.351 1.00 1.00 H new ATOM 0 HA ARG A 33 -3.723 5.229 2.729 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -4.533 6.098 4.641 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -3.780 7.493 3.895 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -5.980 8.360 3.205 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -6.771 6.928 3.833 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -5.692 7.558 6.123 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -5.363 9.119 5.397 1.00 1.00 H new ATOM 0 HE ARG A 33 -8.025 7.966 6.027 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -6.323 10.659 4.469 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -7.696 11.755 4.659 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -9.680 9.373 6.371 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -9.605 11.022 5.742 1.00 1.00 H new ATOM 544 N PRO A 34 -5.898 3.989 2.162 1.00 1.00 N ATOM 545 CA PRO A 34 -7.233 3.435 2.107 1.00 1.00 C ATOM 546 C PRO A 34 -8.022 3.924 3.316 1.00 1.00 C ATOM 547 O PRO A 34 -7.488 4.103 4.417 1.00 1.00 O ATOM 548 CB PRO A 34 -7.080 1.929 1.997 1.00 1.00 C ATOM 549 CG PRO A 34 -5.655 1.599 2.400 1.00 1.00 C ATOM 550 CD PRO A 34 -4.901 2.933 2.311 1.00 1.00 C ATOM 0 HA PRO A 34 -7.810 3.764 1.242 1.00 1.00 H new ATOM 0 HB2 PRO A 34 -7.792 1.420 2.646 1.00 1.00 H new ATOM 0 HB3 PRO A 34 -7.281 1.594 0.979 1.00 1.00 H new ATOM 0 HG2 PRO A 34 -5.615 1.189 3.409 1.00 1.00 H new ATOM 0 HG3 PRO A 34 -5.219 0.853 1.735 1.00 1.00 H new ATOM 0 HD2 PRO A 34 -4.301 3.095 3.206 1.00 1.00 H new ATOM 0 HD3 PRO A 34 -4.215 2.930 1.464 1.00 1.00 H new ATOM 558 N SER A 35 -9.295 4.193 3.086 1.00 1.00 N ATOM 559 CA SER A 35 -10.207 4.845 4.007 1.00 1.00 C ATOM 560 C SER A 35 -11.486 4.015 4.135 1.00 1.00 C ATOM 561 O SER A 35 -12.063 3.964 5.223 1.00 1.00 O ATOM 562 CB SER A 35 -10.500 6.257 3.485 1.00 1.00 C ATOM 563 OG SER A 35 -9.306 6.984 3.223 1.00 1.00 O ATOM 0 H SER A 35 -9.744 3.949 2.203 1.00 1.00 H new ATOM 0 HA SER A 35 -9.763 4.924 5.000 1.00 1.00 H new ATOM 0 HB2 SER A 35 -11.092 6.191 2.572 1.00 1.00 H new ATOM 0 HB3 SER A 35 -11.101 6.797 4.217 1.00 1.00 H new ATOM 0 HG SER A 35 -9.533 7.877 2.891 1.00 1.00 H new ATOM 569 N GLY A 36 -11.886 3.308 3.077 1.00 1.00 N ATOM 570 CA GLY A 36 -13.014 2.402 3.027 1.00 1.00 C ATOM 571 C GLY A 36 -13.190 1.979 1.581 1.00 1.00 C ATOM 572 O GLY A 36 -12.286 2.248 0.760 1.00 1.00 O ATOM 573 OXT GLY A 36 -14.255 1.420 1.266 1.00 1.00 O ATOM 0 H GLY A 36 -11.396 3.362 2.184 1.00 1.00 H new ATOM 0 HA2 GLY A 36 -12.838 1.534 3.662 1.00 1.00 H new ATOM 0 HA3 GLY A 36 -13.916 2.890 3.397 1.00 1.00 H new