USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 289 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 1 GLY N :NH3+ -123:sc= 0.0602 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 150:sc= 0 USER MOD Single : A 14 MET CE :methyl -116:sc= -0.609 (180deg=-6.02!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 28 ASN : amide:sc= -0.232 X(o=-0.23,f=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.0635 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.975 -1.815 1.873 1.00 0.00 N ATOM 2 CA GLY A 1 -13.891 -2.975 2.742 1.00 0.00 C ATOM 3 C GLY A 1 -12.467 -3.291 3.152 1.00 0.00 C ATOM 4 O GLY A 1 -11.572 -2.459 3.002 1.00 0.00 O ATOM 0 H1 GLY A 1 -14.607 -1.107 2.299 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.028 -1.404 1.750 1.00 0.00 H new ATOM 0 H3 GLY A 1 -14.351 -2.102 0.947 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.492 -2.801 3.634 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.319 -3.838 2.233 1.00 0.00 H new ATOM 8 N SER A 2 -12.255 -4.496 3.672 1.00 0.00 N ATOM 9 CA SER A 2 -10.930 -4.918 4.108 1.00 0.00 C ATOM 10 C SER A 2 -9.926 -4.830 2.964 1.00 0.00 C ATOM 11 O SER A 2 -10.154 -5.368 1.881 1.00 0.00 O ATOM 12 CB SER A 2 -10.980 -6.348 4.649 1.00 0.00 C ATOM 13 OG SER A 2 -11.282 -6.361 6.034 1.00 0.00 O ATOM 0 H SER A 2 -12.985 -5.197 3.801 1.00 0.00 H new ATOM 0 HA SER A 2 -10.606 -4.247 4.903 1.00 0.00 H new ATOM 0 HB2 SER A 2 -11.732 -6.920 4.105 1.00 0.00 H new ATOM 0 HB3 SER A 2 -10.021 -6.838 4.478 1.00 0.00 H new ATOM 0 HG SER A 2 -11.310 -7.287 6.354 1.00 0.00 H new ATOM 19 N SER A 3 -8.814 -4.146 3.212 1.00 0.00 N ATOM 20 CA SER A 3 -7.775 -3.983 2.202 1.00 0.00 C ATOM 21 C SER A 3 -6.413 -4.400 2.749 1.00 0.00 C ATOM 22 O SER A 3 -6.156 -4.299 3.949 1.00 0.00 O ATOM 23 CB SER A 3 -7.722 -2.531 1.724 1.00 0.00 C ATOM 24 OG SER A 3 -7.254 -2.450 0.389 1.00 0.00 O ATOM 0 H SER A 3 -8.609 -3.696 4.104 1.00 0.00 H new ATOM 0 HA SER A 3 -8.020 -4.628 1.358 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.715 -2.086 1.792 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.068 -1.953 2.377 1.00 0.00 H new ATOM 0 HG SER A 3 -7.231 -1.512 0.107 1.00 0.00 H new ATOM 30 N GLY A 4 -5.543 -4.870 1.861 1.00 0.00 N ATOM 31 CA GLY A 4 -4.218 -5.296 2.273 1.00 0.00 C ATOM 32 C GLY A 4 -3.117 -4.525 1.573 1.00 0.00 C ATOM 33 O GLY A 4 -3.307 -3.373 1.185 1.00 0.00 O ATOM 0 H GLY A 4 -5.732 -4.964 0.863 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.118 -5.169 3.351 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.101 -6.360 2.065 1.00 0.00 H new ATOM 37 N SER A 5 -1.962 -5.163 1.410 1.00 0.00 N ATOM 38 CA SER A 5 -0.824 -4.527 0.755 1.00 0.00 C ATOM 39 C SER A 5 -0.644 -5.064 -0.661 1.00 0.00 C ATOM 40 O SER A 5 -0.131 -6.166 -0.859 1.00 0.00 O ATOM 41 CB SER A 5 0.452 -4.758 1.567 1.00 0.00 C ATOM 42 OG SER A 5 1.376 -3.700 1.375 1.00 0.00 O ATOM 0 H SER A 5 -1.789 -6.119 1.722 1.00 0.00 H new ATOM 0 HA SER A 5 -1.020 -3.456 0.697 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.204 -4.841 2.625 1.00 0.00 H new ATOM 0 HB3 SER A 5 0.909 -5.703 1.272 1.00 0.00 H new ATOM 0 HG SER A 5 2.182 -3.870 1.905 1.00 0.00 H new ATOM 48 N SER A 6 -1.069 -4.277 -1.644 1.00 0.00 N ATOM 49 CA SER A 6 -0.958 -4.673 -3.044 1.00 0.00 C ATOM 50 C SER A 6 0.466 -5.110 -3.374 1.00 0.00 C ATOM 51 O SER A 6 0.699 -6.245 -3.786 1.00 0.00 O ATOM 52 CB SER A 6 -1.374 -3.518 -3.957 1.00 0.00 C ATOM 53 OG SER A 6 -1.711 -3.987 -5.251 1.00 0.00 O ATOM 0 H SER A 6 -1.494 -3.361 -1.497 1.00 0.00 H new ATOM 0 HA SER A 6 -1.626 -5.518 -3.211 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.226 -2.996 -3.523 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.561 -2.796 -4.029 1.00 0.00 H new ATOM 0 HG SER A 6 -2.389 -3.400 -5.646 1.00 0.00 H new ATOM 59 N GLY A 7 1.416 -4.197 -3.188 1.00 0.00 N ATOM 60 CA GLY A 7 2.805 -4.507 -3.470 1.00 0.00 C ATOM 61 C GLY A 7 3.645 -3.262 -3.678 1.00 0.00 C ATOM 62 O GLY A 7 4.169 -3.032 -4.769 1.00 0.00 O ATOM 0 H GLY A 7 1.248 -3.250 -2.848 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.219 -5.088 -2.646 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.861 -5.133 -4.361 1.00 0.00 H new ATOM 66 N LEU A 8 3.774 -2.455 -2.631 1.00 0.00 N ATOM 67 CA LEU A 8 4.555 -1.224 -2.704 1.00 0.00 C ATOM 68 C LEU A 8 6.019 -1.489 -2.366 1.00 0.00 C ATOM 69 O LEU A 8 6.357 -2.438 -1.659 1.00 0.00 O ATOM 70 CB LEU A 8 3.981 -0.176 -1.750 1.00 0.00 C ATOM 71 CG LEU A 8 2.627 0.418 -2.141 1.00 0.00 C ATOM 72 CD1 LEU A 8 1.891 0.925 -0.911 1.00 0.00 C ATOM 73 CD2 LEU A 8 2.807 1.536 -3.156 1.00 0.00 C ATOM 0 H LEU A 8 3.348 -2.630 -1.721 1.00 0.00 H new ATOM 0 HA LEU A 8 4.499 -0.846 -3.725 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.886 -0.627 -0.762 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.700 0.638 -1.661 1.00 0.00 H new ATOM 0 HG LEU A 8 2.027 -0.368 -2.600 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.930 1.344 -1.209 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.728 0.099 -0.219 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.487 1.696 -0.422 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.833 1.946 -3.422 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.426 2.322 -2.725 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.291 1.142 -4.050 1.00 0.00 H new ATOM 85 N PRO A 9 6.909 -0.627 -2.881 1.00 0.00 N ATOM 86 CA PRO A 9 8.351 -0.745 -2.645 1.00 0.00 C ATOM 87 C PRO A 9 8.731 -0.428 -1.202 1.00 0.00 C ATOM 88 O PRO A 9 7.873 -0.097 -0.385 1.00 0.00 O ATOM 89 CB PRO A 9 8.952 0.293 -3.597 1.00 0.00 C ATOM 90 CG PRO A 9 7.868 1.295 -3.798 1.00 0.00 C ATOM 91 CD PRO A 9 6.577 0.527 -3.731 1.00 0.00 C ATOM 0 HA PRO A 9 8.710 -1.760 -2.816 1.00 0.00 H new ATOM 0 HB2 PRO A 9 9.843 0.754 -3.169 1.00 0.00 H new ATOM 0 HB3 PRO A 9 9.251 -0.162 -4.541 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.903 2.067 -3.030 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.974 1.797 -4.760 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.775 1.126 -3.299 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.244 0.214 -4.721 1.00 0.00 H new ATOM 99 N GLU A 10 10.021 -0.530 -0.898 1.00 0.00 N ATOM 100 CA GLU A 10 10.512 -0.254 0.446 1.00 0.00 C ATOM 101 C GLU A 10 10.421 1.237 0.763 1.00 0.00 C ATOM 102 O GLU A 10 10.899 2.075 0.000 1.00 0.00 O ATOM 103 CB GLU A 10 11.958 -0.729 0.593 1.00 0.00 C ATOM 104 CG GLU A 10 12.081 -2.170 1.061 1.00 0.00 C ATOM 105 CD GLU A 10 11.899 -2.314 2.560 1.00 0.00 C ATOM 106 OE1 GLU A 10 10.759 -2.139 3.037 1.00 0.00 O ATOM 107 OE2 GLU A 10 12.897 -2.600 3.254 1.00 0.00 O ATOM 0 H GLU A 10 10.744 -0.802 -1.564 1.00 0.00 H new ATOM 0 HA GLU A 10 9.885 -0.798 1.152 1.00 0.00 H new ATOM 0 HB2 GLU A 10 12.466 -0.623 -0.366 1.00 0.00 H new ATOM 0 HB3 GLU A 10 12.474 -0.081 1.301 1.00 0.00 H new ATOM 0 HG2 GLU A 10 11.337 -2.779 0.548 1.00 0.00 H new ATOM 0 HG3 GLU A 10 13.060 -2.558 0.779 1.00 0.00 H new ATOM 114 N GLY A 11 9.801 1.558 1.895 1.00 0.00 N ATOM 115 CA GLY A 11 9.658 2.946 2.294 1.00 0.00 C ATOM 116 C GLY A 11 8.281 3.499 1.982 1.00 0.00 C ATOM 117 O GLY A 11 7.712 4.250 2.775 1.00 0.00 O ATOM 0 H GLY A 11 9.396 0.882 2.542 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.848 3.035 3.364 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.412 3.547 1.785 1.00 0.00 H new ATOM 121 N TRP A 12 7.746 3.129 0.824 1.00 0.00 N ATOM 122 CA TRP A 12 6.428 3.595 0.408 1.00 0.00 C ATOM 123 C TRP A 12 5.327 2.861 1.166 1.00 0.00 C ATOM 124 O TRP A 12 5.309 1.631 1.213 1.00 0.00 O ATOM 125 CB TRP A 12 6.246 3.398 -1.097 1.00 0.00 C ATOM 126 CG TRP A 12 7.043 4.363 -1.923 1.00 0.00 C ATOM 127 CD1 TRP A 12 8.359 4.253 -2.271 1.00 0.00 C ATOM 128 CD2 TRP A 12 6.574 5.585 -2.503 1.00 0.00 C ATOM 129 NE1 TRP A 12 8.736 5.333 -3.031 1.00 0.00 N ATOM 130 CE2 TRP A 12 7.659 6.165 -3.189 1.00 0.00 C ATOM 131 CE3 TRP A 12 5.341 6.246 -2.512 1.00 0.00 C ATOM 132 CZ2 TRP A 12 7.548 7.372 -3.873 1.00 0.00 C ATOM 133 CZ3 TRP A 12 5.233 7.443 -3.191 1.00 0.00 C ATOM 134 CH2 TRP A 12 6.330 7.996 -3.865 1.00 0.00 C ATOM 0 H TRP A 12 8.204 2.508 0.157 1.00 0.00 H new ATOM 0 HA TRP A 12 6.356 4.658 0.639 1.00 0.00 H new ATOM 0 HB2 TRP A 12 6.535 2.380 -1.361 1.00 0.00 H new ATOM 0 HB3 TRP A 12 5.190 3.504 -1.345 1.00 0.00 H new ATOM 0 HD1 TRP A 12 9.008 3.437 -1.990 1.00 0.00 H new ATOM 0 HE1 TRP A 12 9.667 5.490 -3.416 1.00 0.00 H new ATOM 0 HE3 TRP A 12 4.489 5.827 -1.997 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 8.393 7.801 -4.392 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 4.286 7.962 -3.203 1.00 0.00 H new ATOM 0 HH2 TRP A 12 6.212 8.933 -4.389 1.00 0.00 H new ATOM 145 N GLU A 13 4.412 3.623 1.757 1.00 0.00 N ATOM 146 CA GLU A 13 3.308 3.042 2.513 1.00 0.00 C ATOM 147 C GLU A 13 1.965 3.464 1.924 1.00 0.00 C ATOM 148 O GLU A 13 1.874 4.463 1.212 1.00 0.00 O ATOM 149 CB GLU A 13 3.389 3.464 3.981 1.00 0.00 C ATOM 150 CG GLU A 13 2.762 2.463 4.937 1.00 0.00 C ATOM 151 CD GLU A 13 3.624 1.233 5.142 1.00 0.00 C ATOM 152 OE1 GLU A 13 4.182 0.726 4.147 1.00 0.00 O ATOM 153 OE2 GLU A 13 3.741 0.777 6.299 1.00 0.00 O ATOM 0 H GLU A 13 4.413 4.643 1.727 1.00 0.00 H new ATOM 0 HA GLU A 13 3.388 1.957 2.450 1.00 0.00 H new ATOM 0 HB2 GLU A 13 4.435 3.607 4.252 1.00 0.00 H new ATOM 0 HB3 GLU A 13 2.894 4.428 4.101 1.00 0.00 H new ATOM 0 HG2 GLU A 13 2.588 2.945 5.899 1.00 0.00 H new ATOM 0 HG3 GLU A 13 1.788 2.160 4.552 1.00 0.00 H new ATOM 160 N MET A 14 0.925 2.694 2.228 1.00 0.00 N ATOM 161 CA MET A 14 -0.414 2.987 1.730 1.00 0.00 C ATOM 162 C MET A 14 -1.336 3.415 2.868 1.00 0.00 C ATOM 163 O MET A 14 -1.430 2.737 3.891 1.00 0.00 O ATOM 164 CB MET A 14 -0.996 1.763 1.019 1.00 0.00 C ATOM 165 CG MET A 14 -2.181 2.088 0.123 1.00 0.00 C ATOM 166 SD MET A 14 -2.410 0.875 -1.191 1.00 0.00 S ATOM 167 CE MET A 14 -2.842 1.942 -2.564 1.00 0.00 C ATOM 0 H MET A 14 0.984 1.863 2.816 1.00 0.00 H new ATOM 0 HA MET A 14 -0.338 3.810 1.019 1.00 0.00 H new ATOM 0 HB2 MET A 14 -0.215 1.295 0.419 1.00 0.00 H new ATOM 0 HB3 MET A 14 -1.305 1.032 1.766 1.00 0.00 H new ATOM 0 HG2 MET A 14 -3.086 2.138 0.728 1.00 0.00 H new ATOM 0 HG3 MET A 14 -2.038 3.074 -0.319 1.00 0.00 H new ATOM 0 HE1 MET A 14 -3.860 1.725 -2.887 1.00 0.00 H new ATOM 0 HE2 MET A 14 -2.775 2.984 -2.250 1.00 0.00 H new ATOM 0 HE3 MET A 14 -2.154 1.767 -3.391 1.00 0.00 H new ATOM 177 N ARG A 15 -2.012 4.544 2.682 1.00 0.00 N ATOM 178 CA ARG A 15 -2.925 5.062 3.693 1.00 0.00 C ATOM 179 C ARG A 15 -3.986 5.958 3.061 1.00 0.00 C ATOM 180 O ARG A 15 -3.900 6.303 1.881 1.00 0.00 O ATOM 181 CB ARG A 15 -2.151 5.844 4.757 1.00 0.00 C ATOM 182 CG ARG A 15 -1.182 4.989 5.556 1.00 0.00 C ATOM 183 CD ARG A 15 -0.584 5.765 6.719 1.00 0.00 C ATOM 184 NE ARG A 15 0.296 4.934 7.536 1.00 0.00 N ATOM 185 CZ ARG A 15 1.247 5.424 8.324 1.00 0.00 C ATOM 186 NH1 ARG A 15 1.439 6.733 8.401 1.00 0.00 N ATOM 187 NH2 ARG A 15 2.006 4.603 9.038 1.00 0.00 N ATOM 0 H ARG A 15 -1.945 5.117 1.841 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.423 4.215 4.164 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.598 6.649 4.273 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.860 6.310 5.441 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.699 4.107 5.933 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.383 4.636 4.904 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.024 6.618 6.336 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.386 6.163 7.340 1.00 0.00 H new ATOM 0 HE ARG A 15 0.174 3.922 7.500 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.856 7.367 7.855 1.00 0.00 H new ATOM 0 HH12 ARG A 15 2.170 7.107 9.007 1.00 0.00 H new ATOM 0 HH21 ARG A 15 1.860 3.595 8.982 1.00 0.00 H new ATOM 0 HH22 ARG A 15 2.736 4.980 9.643 1.00 0.00 H new ATOM 201 N PHE A 16 -4.987 6.330 3.851 1.00 0.00 N ATOM 202 CA PHE A 16 -6.067 7.183 3.368 1.00 0.00 C ATOM 203 C PHE A 16 -6.377 8.289 4.372 1.00 0.00 C ATOM 204 O PHE A 16 -6.431 8.051 5.579 1.00 0.00 O ATOM 205 CB PHE A 16 -7.324 6.352 3.105 1.00 0.00 C ATOM 206 CG PHE A 16 -7.196 5.428 1.927 1.00 0.00 C ATOM 207 CD1 PHE A 16 -6.410 4.290 2.004 1.00 0.00 C ATOM 208 CD2 PHE A 16 -7.862 5.699 0.742 1.00 0.00 C ATOM 209 CE1 PHE A 16 -6.290 3.439 0.921 1.00 0.00 C ATOM 210 CE2 PHE A 16 -7.746 4.852 -0.344 1.00 0.00 C ATOM 211 CZ PHE A 16 -6.960 3.720 -0.254 1.00 0.00 C ATOM 0 H PHE A 16 -5.073 6.054 4.829 1.00 0.00 H new ATOM 0 HA PHE A 16 -5.742 7.643 2.435 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -7.554 5.765 3.994 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -8.166 7.024 2.940 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -5.885 4.065 2.921 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -8.479 6.582 0.666 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -5.673 2.555 0.994 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -8.269 5.075 -1.262 1.00 0.00 H new ATOM 0 HZ PHE A 16 -6.869 3.056 -1.101 1.00 0.00 H new ATOM 221 N THR A 17 -6.580 9.501 3.865 1.00 0.00 N ATOM 222 CA THR A 17 -6.881 10.645 4.716 1.00 0.00 C ATOM 223 C THR A 17 -8.265 10.513 5.345 1.00 0.00 C ATOM 224 O THR A 17 -9.068 9.678 4.930 1.00 0.00 O ATOM 225 CB THR A 17 -6.814 11.966 3.926 1.00 0.00 C ATOM 226 OG1 THR A 17 -7.954 12.083 3.068 1.00 0.00 O ATOM 227 CG2 THR A 17 -5.540 12.037 3.099 1.00 0.00 C ATOM 0 H THR A 17 -6.541 9.715 2.869 1.00 0.00 H new ATOM 0 HA THR A 17 -6.126 10.661 5.502 1.00 0.00 H new ATOM 0 HB THR A 17 -6.812 12.790 4.639 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.904 12.926 2.571 1.00 0.00 H new ATOM 0 HG21 THR A 17 -5.515 12.978 2.550 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.674 11.978 3.759 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.517 11.205 2.395 1.00 0.00 H new ATOM 235 N VAL A 18 -8.535 11.341 6.348 1.00 0.00 N ATOM 236 CA VAL A 18 -9.822 11.318 7.033 1.00 0.00 C ATOM 237 C VAL A 18 -10.967 11.124 6.046 1.00 0.00 C ATOM 238 O VAL A 18 -11.882 10.337 6.286 1.00 0.00 O ATOM 239 CB VAL A 18 -10.058 12.615 7.830 1.00 0.00 C ATOM 240 CG1 VAL A 18 -10.025 13.823 6.904 1.00 0.00 C ATOM 241 CG2 VAL A 18 -11.378 12.546 8.581 1.00 0.00 C ATOM 0 H VAL A 18 -7.880 12.037 6.705 1.00 0.00 H new ATOM 0 HA VAL A 18 -9.797 10.476 7.725 1.00 0.00 H new ATOM 0 HB VAL A 18 -9.256 12.724 8.560 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -10.194 14.731 7.484 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -9.053 13.880 6.415 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -10.805 13.724 6.149 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -11.528 13.471 9.138 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -12.194 12.414 7.871 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -11.359 11.704 9.273 1.00 0.00 H new ATOM 251 N ASP A 19 -10.910 11.849 4.933 1.00 0.00 N ATOM 252 CA ASP A 19 -11.941 11.757 3.907 1.00 0.00 C ATOM 253 C ASP A 19 -11.902 10.396 3.218 1.00 0.00 C ATOM 254 O ASP A 19 -12.939 9.847 2.848 1.00 0.00 O ATOM 255 CB ASP A 19 -11.764 12.872 2.874 1.00 0.00 C ATOM 256 CG ASP A 19 -13.080 13.302 2.256 1.00 0.00 C ATOM 257 OD1 ASP A 19 -13.782 12.437 1.695 1.00 0.00 O ATOM 258 OD2 ASP A 19 -13.406 14.506 2.333 1.00 0.00 O ATOM 0 H ASP A 19 -10.160 12.507 4.719 1.00 0.00 H new ATOM 0 HA ASP A 19 -12.911 11.871 4.390 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -11.291 13.731 3.349 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -11.091 12.531 2.088 1.00 0.00 H new ATOM 263 N GLY A 20 -10.698 9.859 3.047 1.00 0.00 N ATOM 264 CA GLY A 20 -10.546 8.568 2.402 1.00 0.00 C ATOM 265 C GLY A 20 -9.917 8.678 1.027 1.00 0.00 C ATOM 266 O GLY A 20 -10.371 8.040 0.078 1.00 0.00 O ATOM 0 H GLY A 20 -9.825 10.295 3.344 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -9.931 7.922 3.029 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -11.522 8.092 2.315 1.00 0.00 H new ATOM 270 N ILE A 21 -8.871 9.489 0.921 1.00 0.00 N ATOM 271 CA ILE A 21 -8.180 9.680 -0.349 1.00 0.00 C ATOM 272 C ILE A 21 -6.966 8.764 -0.457 1.00 0.00 C ATOM 273 O ILE A 21 -6.214 8.573 0.499 1.00 0.00 O ATOM 274 CB ILE A 21 -7.723 11.140 -0.527 1.00 0.00 C ATOM 275 CG1 ILE A 21 -8.931 12.080 -0.511 1.00 0.00 C ATOM 276 CG2 ILE A 21 -6.940 11.296 -1.822 1.00 0.00 C ATOM 277 CD1 ILE A 21 -9.816 11.947 -1.731 1.00 0.00 C ATOM 0 H ILE A 21 -8.483 10.024 1.698 1.00 0.00 H new ATOM 0 HA ILE A 21 -8.892 9.431 -1.136 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.069 11.405 0.304 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -9.524 11.881 0.382 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -8.579 13.109 -0.437 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -6.624 12.333 -1.933 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -6.062 10.650 -1.797 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.572 11.017 -2.665 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -10.652 12.642 -1.652 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -9.238 12.175 -2.627 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -10.197 10.928 -1.795 1.00 0.00 H new ATOM 289 N PRO A 22 -6.768 8.182 -1.649 1.00 0.00 N ATOM 290 CA PRO A 22 -5.645 7.277 -1.913 1.00 0.00 C ATOM 291 C PRO A 22 -4.306 8.007 -1.936 1.00 0.00 C ATOM 292 O PRO A 22 -3.951 8.642 -2.929 1.00 0.00 O ATOM 293 CB PRO A 22 -5.966 6.706 -3.295 1.00 0.00 C ATOM 294 CG PRO A 22 -6.825 7.738 -3.942 1.00 0.00 C ATOM 295 CD PRO A 22 -7.625 8.364 -2.833 1.00 0.00 C ATOM 0 HA PRO A 22 -5.542 6.518 -1.137 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -5.058 6.529 -3.871 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -6.485 5.751 -3.218 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -6.219 8.484 -4.456 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.479 7.289 -4.690 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -7.824 9.418 -3.027 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -8.591 7.875 -2.709 1.00 0.00 H new ATOM 303 N TYR A 23 -3.567 7.912 -0.836 1.00 0.00 N ATOM 304 CA TYR A 23 -2.267 8.564 -0.730 1.00 0.00 C ATOM 305 C TYR A 23 -1.237 7.627 -0.106 1.00 0.00 C ATOM 306 O TYR A 23 -1.579 6.737 0.671 1.00 0.00 O ATOM 307 CB TYR A 23 -2.381 9.841 0.104 1.00 0.00 C ATOM 308 CG TYR A 23 -2.270 9.605 1.593 1.00 0.00 C ATOM 309 CD1 TYR A 23 -3.310 9.014 2.302 1.00 0.00 C ATOM 310 CD2 TYR A 23 -1.127 9.970 2.291 1.00 0.00 C ATOM 311 CE1 TYR A 23 -3.214 8.797 3.662 1.00 0.00 C ATOM 312 CE2 TYR A 23 -1.021 9.755 3.652 1.00 0.00 C ATOM 313 CZ TYR A 23 -2.067 9.169 4.333 1.00 0.00 C ATOM 314 OH TYR A 23 -1.967 8.953 5.688 1.00 0.00 O ATOM 0 H TYR A 23 -3.846 7.390 -0.005 1.00 0.00 H new ATOM 0 HA TYR A 23 -1.935 8.822 -1.736 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -1.600 10.537 -0.204 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -3.337 10.320 -0.109 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -4.208 8.720 1.780 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.306 10.430 1.761 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.032 8.339 4.198 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -0.124 10.044 4.179 1.00 0.00 H new ATOM 0 HH TYR A 23 -1.096 9.271 6.007 1.00 0.00 H new ATOM 324 N PHE A 24 0.029 7.836 -0.454 1.00 0.00 N ATOM 325 CA PHE A 24 1.112 7.011 0.069 1.00 0.00 C ATOM 326 C PHE A 24 2.031 7.828 0.971 1.00 0.00 C ATOM 327 O PHE A 24 2.162 9.041 0.807 1.00 0.00 O ATOM 328 CB PHE A 24 1.917 6.399 -1.079 1.00 0.00 C ATOM 329 CG PHE A 24 1.081 5.598 -2.037 1.00 0.00 C ATOM 330 CD1 PHE A 24 0.786 4.269 -1.774 1.00 0.00 C ATOM 331 CD2 PHE A 24 0.593 6.172 -3.198 1.00 0.00 C ATOM 332 CE1 PHE A 24 0.018 3.530 -2.653 1.00 0.00 C ATOM 333 CE2 PHE A 24 -0.176 5.437 -4.081 1.00 0.00 C ATOM 334 CZ PHE A 24 -0.463 4.113 -3.808 1.00 0.00 C ATOM 0 H PHE A 24 0.330 8.569 -1.096 1.00 0.00 H new ATOM 0 HA PHE A 24 0.670 6.209 0.661 1.00 0.00 H new ATOM 0 HB2 PHE A 24 2.419 7.197 -1.626 1.00 0.00 H new ATOM 0 HB3 PHE A 24 2.696 5.758 -0.665 1.00 0.00 H new ATOM 0 HD1 PHE A 24 1.160 3.807 -0.873 1.00 0.00 H new ATOM 0 HD2 PHE A 24 0.815 7.206 -3.417 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -0.206 2.496 -2.436 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.552 5.897 -4.983 1.00 0.00 H new ATOM 0 HZ PHE A 24 -1.062 3.536 -4.497 1.00 0.00 H new ATOM 344 N VAL A 25 2.666 7.156 1.926 1.00 0.00 N ATOM 345 CA VAL A 25 3.574 7.818 2.854 1.00 0.00 C ATOM 346 C VAL A 25 4.955 7.173 2.827 1.00 0.00 C ATOM 347 O VAL A 25 5.082 5.952 2.913 1.00 0.00 O ATOM 348 CB VAL A 25 3.030 7.780 4.295 1.00 0.00 C ATOM 349 CG1 VAL A 25 4.005 8.449 5.252 1.00 0.00 C ATOM 350 CG2 VAL A 25 1.662 8.443 4.365 1.00 0.00 C ATOM 0 H VAL A 25 2.568 6.152 2.077 1.00 0.00 H new ATOM 0 HA VAL A 25 3.655 8.856 2.531 1.00 0.00 H new ATOM 0 HB VAL A 25 2.920 6.738 4.596 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.604 8.412 6.265 1.00 0.00 H new ATOM 0 HG12 VAL A 25 4.961 7.927 5.221 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.150 9.488 4.956 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.292 8.407 5.390 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.744 9.482 4.045 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.968 7.915 3.711 1.00 0.00 H new ATOM 360 N ASP A 26 5.987 8.001 2.709 1.00 0.00 N ATOM 361 CA ASP A 26 7.360 7.512 2.672 1.00 0.00 C ATOM 362 C ASP A 26 8.010 7.615 4.048 1.00 0.00 C ATOM 363 O ASP A 26 8.052 8.690 4.647 1.00 0.00 O ATOM 364 CB ASP A 26 8.177 8.299 1.647 1.00 0.00 C ATOM 365 CG ASP A 26 9.327 7.491 1.079 1.00 0.00 C ATOM 366 OD1 ASP A 26 9.948 6.723 1.842 1.00 0.00 O ATOM 367 OD2 ASP A 26 9.604 7.625 -0.132 1.00 0.00 O ATOM 0 H ASP A 26 5.899 9.015 2.637 1.00 0.00 H new ATOM 0 HA ASP A 26 7.339 6.463 2.378 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.524 8.618 0.834 1.00 0.00 H new ATOM 0 HB3 ASP A 26 8.568 9.203 2.115 1.00 0.00 H new ATOM 372 N HIS A 27 8.515 6.489 4.544 1.00 0.00 N ATOM 373 CA HIS A 27 9.163 6.454 5.850 1.00 0.00 C ATOM 374 C HIS A 27 10.598 6.964 5.759 1.00 0.00 C ATOM 375 O HIS A 27 11.065 7.692 6.634 1.00 0.00 O ATOM 376 CB HIS A 27 9.151 5.031 6.410 1.00 0.00 C ATOM 377 CG HIS A 27 7.797 4.577 6.863 1.00 0.00 C ATOM 378 ND1 HIS A 27 7.263 4.910 8.091 1.00 0.00 N ATOM 379 CD2 HIS A 27 6.865 3.815 6.245 1.00 0.00 C ATOM 380 CE1 HIS A 27 6.064 4.370 8.208 1.00 0.00 C ATOM 381 NE2 HIS A 27 5.798 3.701 7.101 1.00 0.00 N ATOM 0 H HIS A 27 8.488 5.591 4.062 1.00 0.00 H new ATOM 0 HA HIS A 27 8.606 7.107 6.522 1.00 0.00 H new ATOM 0 HB2 HIS A 27 9.518 4.346 5.646 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.844 4.974 7.249 1.00 0.00 H new ATOM 0 HD2 HIS A 27 6.946 3.378 5.261 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.411 4.460 9.064 1.00 0.00 H new ATOM 0 HE2 HIS A 27 4.939 3.184 6.913 1.00 0.00 H new ATOM 389 N ASN A 28 11.294 6.575 4.695 1.00 0.00 N ATOM 390 CA ASN A 28 12.675 6.992 4.490 1.00 0.00 C ATOM 391 C ASN A 28 12.747 8.464 4.096 1.00 0.00 C ATOM 392 O ASN A 28 13.500 9.240 4.686 1.00 0.00 O ATOM 393 CB ASN A 28 13.336 6.132 3.412 1.00 0.00 C ATOM 394 CG ASN A 28 13.617 4.720 3.890 1.00 0.00 C ATOM 395 OD1 ASN A 28 14.507 4.496 4.710 1.00 0.00 O ATOM 396 ND2 ASN A 28 12.857 3.760 3.377 1.00 0.00 N ATOM 0 H ASN A 28 10.923 5.971 3.961 1.00 0.00 H new ATOM 0 HA ASN A 28 13.210 6.859 5.430 1.00 0.00 H new ATOM 0 HB2 ASN A 28 12.690 6.094 2.535 1.00 0.00 H new ATOM 0 HB3 ASN A 28 14.270 6.600 3.100 1.00 0.00 H new ATOM 0 HD21 ASN A 28 13.000 2.791 3.660 1.00 0.00 H new ATOM 0 HD22 ASN A 28 12.130 3.992 2.700 1.00 0.00 H new ATOM 403 N ARG A 29 11.958 8.843 3.096 1.00 0.00 N ATOM 404 CA ARG A 29 11.932 10.221 2.623 1.00 0.00 C ATOM 405 C ARG A 29 11.149 11.111 3.584 1.00 0.00 C ATOM 406 O ARG A 29 11.368 12.321 3.644 1.00 0.00 O ATOM 407 CB ARG A 29 11.312 10.292 1.226 1.00 0.00 C ATOM 408 CG ARG A 29 12.322 10.131 0.102 1.00 0.00 C ATOM 409 CD ARG A 29 13.244 11.337 0.006 1.00 0.00 C ATOM 410 NE ARG A 29 12.696 12.376 -0.863 1.00 0.00 N ATOM 411 CZ ARG A 29 13.431 13.336 -1.414 1.00 0.00 C ATOM 412 NH1 ARG A 29 14.736 13.388 -1.187 1.00 0.00 N ATOM 413 NH2 ARG A 29 12.861 14.245 -2.194 1.00 0.00 N ATOM 0 H ARG A 29 11.328 8.214 2.598 1.00 0.00 H new ATOM 0 HA ARG A 29 12.960 10.582 2.576 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.553 9.515 1.135 1.00 0.00 H new ATOM 0 HB3 ARG A 29 10.804 11.249 1.112 1.00 0.00 H new ATOM 0 HG2 ARG A 29 12.914 9.231 0.269 1.00 0.00 H new ATOM 0 HG3 ARG A 29 11.797 9.996 -0.844 1.00 0.00 H new ATOM 0 HD2 ARG A 29 13.409 11.747 1.002 1.00 0.00 H new ATOM 0 HD3 ARG A 29 14.216 11.021 -0.374 1.00 0.00 H new ATOM 0 HE ARG A 29 11.695 12.364 -1.057 1.00 0.00 H new ATOM 0 HH11 ARG A 29 15.178 12.690 -0.588 1.00 0.00 H new ATOM 0 HH12 ARG A 29 15.298 14.126 -1.611 1.00 0.00 H new ATOM 0 HH21 ARG A 29 11.857 14.208 -2.371 1.00 0.00 H new ATOM 0 HH22 ARG A 29 13.426 14.981 -2.616 1.00 0.00 H new ATOM 427 N ARG A 30 10.234 10.504 4.333 1.00 0.00 N ATOM 428 CA ARG A 30 9.417 11.240 5.289 1.00 0.00 C ATOM 429 C ARG A 30 8.615 12.335 4.590 1.00 0.00 C ATOM 430 O ARG A 30 8.552 13.471 5.059 1.00 0.00 O ATOM 431 CB ARG A 30 10.299 11.857 6.377 1.00 0.00 C ATOM 432 CG ARG A 30 10.776 10.855 7.415 1.00 0.00 C ATOM 433 CD ARG A 30 9.630 10.373 8.292 1.00 0.00 C ATOM 434 NE ARG A 30 9.019 11.465 9.043 1.00 0.00 N ATOM 435 CZ ARG A 30 8.219 11.282 10.088 1.00 0.00 C ATOM 436 NH1 ARG A 30 7.936 10.054 10.502 1.00 0.00 N ATOM 437 NH2 ARG A 30 7.701 12.327 10.720 1.00 0.00 N ATOM 0 H ARG A 30 10.040 9.503 4.296 1.00 0.00 H new ATOM 0 HA ARG A 30 8.720 10.539 5.748 1.00 0.00 H new ATOM 0 HB2 ARG A 30 11.166 12.323 5.909 1.00 0.00 H new ATOM 0 HB3 ARG A 30 9.743 12.649 6.878 1.00 0.00 H new ATOM 0 HG2 ARG A 30 11.236 10.003 6.915 1.00 0.00 H new ATOM 0 HG3 ARG A 30 11.545 11.313 8.038 1.00 0.00 H new ATOM 0 HD2 ARG A 30 8.874 9.894 7.670 1.00 0.00 H new ATOM 0 HD3 ARG A 30 9.998 9.617 8.986 1.00 0.00 H new ATOM 0 HE ARG A 30 9.217 12.422 8.749 1.00 0.00 H new ATOM 0 HH11 ARG A 30 8.333 9.249 10.018 1.00 0.00 H new ATOM 0 HH12 ARG A 30 7.322 9.915 11.304 1.00 0.00 H new ATOM 0 HH21 ARG A 30 7.917 13.272 10.404 1.00 0.00 H new ATOM 0 HH22 ARG A 30 7.087 12.185 11.522 1.00 0.00 H new ATOM 451 N THR A 31 8.002 11.983 3.463 1.00 0.00 N ATOM 452 CA THR A 31 7.205 12.934 2.699 1.00 0.00 C ATOM 453 C THR A 31 5.878 12.319 2.270 1.00 0.00 C ATOM 454 O THR A 31 5.658 11.118 2.427 1.00 0.00 O ATOM 455 CB THR A 31 7.960 13.420 1.447 1.00 0.00 C ATOM 456 OG1 THR A 31 7.309 14.572 0.900 1.00 0.00 O ATOM 457 CG2 THR A 31 8.028 12.323 0.395 1.00 0.00 C ATOM 0 H THR A 31 8.043 11.047 3.060 1.00 0.00 H new ATOM 0 HA THR A 31 7.014 13.785 3.353 1.00 0.00 H new ATOM 0 HB THR A 31 8.976 13.682 1.742 1.00 0.00 H new ATOM 0 HG1 THR A 31 7.795 14.876 0.106 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.566 12.690 -0.479 1.00 0.00 H new ATOM 0 HG22 THR A 31 8.549 11.458 0.805 1.00 0.00 H new ATOM 0 HG23 THR A 31 7.018 12.034 0.105 1.00 0.00 H new ATOM 465 N THR A 32 4.993 13.150 1.728 1.00 0.00 N ATOM 466 CA THR A 32 3.686 12.689 1.277 1.00 0.00 C ATOM 467 C THR A 32 3.388 13.178 -0.136 1.00 0.00 C ATOM 468 O THR A 32 3.629 14.339 -0.467 1.00 0.00 O ATOM 469 CB THR A 32 2.566 13.166 2.220 1.00 0.00 C ATOM 470 OG1 THR A 32 2.688 14.574 2.453 1.00 0.00 O ATOM 471 CG2 THR A 32 2.620 12.421 3.546 1.00 0.00 C ATOM 0 H THR A 32 5.158 14.147 1.591 1.00 0.00 H new ATOM 0 HA THR A 32 3.716 11.599 1.283 1.00 0.00 H new ATOM 0 HB THR A 32 1.608 12.958 1.744 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.971 14.870 3.052 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.819 12.775 4.195 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.497 11.353 3.368 1.00 0.00 H new ATOM 0 HG23 THR A 32 3.582 12.601 4.025 1.00 0.00 H new ATOM 479 N THR A 33 2.862 12.283 -0.967 1.00 0.00 N ATOM 480 CA THR A 33 2.530 12.623 -2.346 1.00 0.00 C ATOM 481 C THR A 33 1.262 11.909 -2.798 1.00 0.00 C ATOM 482 O THR A 33 0.945 10.822 -2.316 1.00 0.00 O ATOM 483 CB THR A 33 3.680 12.262 -3.305 1.00 0.00 C ATOM 484 OG1 THR A 33 3.340 12.644 -4.642 1.00 0.00 O ATOM 485 CG2 THR A 33 3.977 10.770 -3.257 1.00 0.00 C ATOM 0 H THR A 33 2.657 11.318 -0.709 1.00 0.00 H new ATOM 0 HA THR A 33 2.366 13.700 -2.376 1.00 0.00 H new ATOM 0 HB THR A 33 4.572 12.803 -2.989 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.077 12.413 -5.246 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.792 10.539 -3.942 1.00 0.00 H new ATOM 0 HG22 THR A 33 4.264 10.489 -2.244 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.088 10.212 -3.550 1.00 0.00 H new ATOM 493 N TYR A 34 0.541 12.526 -3.727 1.00 0.00 N ATOM 494 CA TYR A 34 -0.694 11.950 -4.245 1.00 0.00 C ATOM 495 C TYR A 34 -0.403 10.944 -5.354 1.00 0.00 C ATOM 496 O TYR A 34 -1.063 9.909 -5.457 1.00 0.00 O ATOM 497 CB TYR A 34 -1.615 13.052 -4.769 1.00 0.00 C ATOM 498 CG TYR A 34 -2.345 13.801 -3.678 1.00 0.00 C ATOM 499 CD1 TYR A 34 -3.310 13.172 -2.900 1.00 0.00 C ATOM 500 CD2 TYR A 34 -2.070 15.140 -3.423 1.00 0.00 C ATOM 501 CE1 TYR A 34 -3.979 13.854 -1.902 1.00 0.00 C ATOM 502 CE2 TYR A 34 -2.734 15.829 -2.426 1.00 0.00 C ATOM 503 CZ TYR A 34 -3.688 15.182 -1.669 1.00 0.00 C ATOM 504 OH TYR A 34 -4.352 15.863 -0.675 1.00 0.00 O ATOM 0 H TYR A 34 0.791 13.426 -4.137 1.00 0.00 H new ATOM 0 HA TYR A 34 -1.192 11.428 -3.428 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -1.026 13.760 -5.352 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -2.346 12.611 -5.447 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -3.541 12.132 -3.079 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -1.324 15.650 -4.015 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -4.726 13.350 -1.307 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -2.507 16.868 -2.241 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.029 16.788 -0.640 1.00 0.00 H new ATOM 514 N ILE A 35 0.589 11.256 -6.181 1.00 0.00 N ATOM 515 CA ILE A 35 0.970 10.379 -7.281 1.00 0.00 C ATOM 516 C ILE A 35 1.387 9.004 -6.771 1.00 0.00 C ATOM 517 O ILE A 35 2.075 8.891 -5.757 1.00 0.00 O ATOM 518 CB ILE A 35 2.123 10.980 -8.107 1.00 0.00 C ATOM 519 CG1 ILE A 35 1.763 12.391 -8.574 1.00 0.00 C ATOM 520 CG2 ILE A 35 2.443 10.087 -9.296 1.00 0.00 C ATOM 521 CD1 ILE A 35 0.473 12.457 -9.361 1.00 0.00 C ATOM 0 H ILE A 35 1.143 12.109 -6.110 1.00 0.00 H new ATOM 0 HA ILE A 35 0.092 10.275 -7.919 1.00 0.00 H new ATOM 0 HB ILE A 35 3.009 11.043 -7.476 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.682 13.043 -7.704 1.00 0.00 H new ATOM 0 HG13 ILE A 35 2.575 12.779 -9.189 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.260 10.525 -9.870 1.00 0.00 H new ATOM 0 HG22 ILE A 35 2.738 9.100 -8.941 1.00 0.00 H new ATOM 0 HG23 ILE A 35 1.561 9.996 -9.930 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.281 13.488 -9.659 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.557 11.832 -10.250 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.350 12.099 -8.742 1.00 0.00 H new ATOM 533 N ASP A 36 0.967 7.963 -7.481 1.00 0.00 N ATOM 534 CA ASP A 36 1.300 6.595 -7.101 1.00 0.00 C ATOM 535 C ASP A 36 2.725 6.246 -7.521 1.00 0.00 C ATOM 536 O ASP A 36 3.198 6.639 -8.587 1.00 0.00 O ATOM 537 CB ASP A 36 0.313 5.612 -7.735 1.00 0.00 C ATOM 538 CG ASP A 36 0.639 4.169 -7.404 1.00 0.00 C ATOM 539 OD1 ASP A 36 1.784 3.744 -7.667 1.00 0.00 O ATOM 540 OD2 ASP A 36 -0.250 3.466 -6.880 1.00 0.00 O ATOM 0 H ASP A 36 0.396 8.040 -8.322 1.00 0.00 H new ATOM 0 HA ASP A 36 1.231 6.518 -6.016 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -0.695 5.842 -7.391 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.318 5.744 -8.817 1.00 0.00 H new ATOM 545 N PRO A 37 3.425 5.489 -6.663 1.00 0.00 N ATOM 546 CA PRO A 37 4.806 5.071 -6.923 1.00 0.00 C ATOM 547 C PRO A 37 4.900 4.051 -8.053 1.00 0.00 C ATOM 548 O PRO A 37 5.683 4.216 -8.988 1.00 0.00 O ATOM 549 CB PRO A 37 5.241 4.442 -5.597 1.00 0.00 C ATOM 550 CG PRO A 37 3.974 3.991 -4.957 1.00 0.00 C ATOM 551 CD PRO A 37 2.924 4.983 -5.374 1.00 0.00 C ATOM 0 HA PRO A 37 5.432 5.905 -7.241 1.00 0.00 H new ATOM 0 HB2 PRO A 37 5.921 3.606 -5.760 1.00 0.00 H new ATOM 0 HB3 PRO A 37 5.766 5.163 -4.970 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.710 2.984 -5.281 1.00 0.00 H new ATOM 0 HG3 PRO A 37 4.074 3.961 -3.872 1.00 0.00 H new ATOM 0 HD2 PRO A 37 1.946 4.513 -5.480 1.00 0.00 H new ATOM 0 HD3 PRO A 37 2.815 5.784 -4.643 1.00 0.00 H new ATOM 559 N ARG A 38 4.096 2.996 -7.960 1.00 0.00 N ATOM 560 CA ARG A 38 4.089 1.949 -8.974 1.00 0.00 C ATOM 561 C ARG A 38 3.786 2.529 -10.352 1.00 0.00 C ATOM 562 O ARG A 38 4.586 2.405 -11.280 1.00 0.00 O ATOM 563 CB ARG A 38 3.058 0.876 -8.622 1.00 0.00 C ATOM 564 CG ARG A 38 3.216 0.316 -7.218 1.00 0.00 C ATOM 565 CD ARG A 38 1.959 -0.408 -6.762 1.00 0.00 C ATOM 566 NE ARG A 38 0.776 0.444 -6.845 1.00 0.00 N ATOM 567 CZ ARG A 38 -0.453 0.026 -6.561 1.00 0.00 C ATOM 568 NH1 ARG A 38 -0.659 -1.226 -6.177 1.00 0.00 N ATOM 569 NH2 ARG A 38 -1.479 0.862 -6.661 1.00 0.00 N ATOM 0 H ARG A 38 3.441 2.844 -7.193 1.00 0.00 H new ATOM 0 HA ARG A 38 5.080 1.496 -9.000 1.00 0.00 H new ATOM 0 HB2 ARG A 38 2.058 1.297 -8.725 1.00 0.00 H new ATOM 0 HB3 ARG A 38 3.136 0.060 -9.340 1.00 0.00 H new ATOM 0 HG2 ARG A 38 4.062 -0.371 -7.192 1.00 0.00 H new ATOM 0 HG3 ARG A 38 3.442 1.127 -6.525 1.00 0.00 H new ATOM 0 HD2 ARG A 38 1.810 -1.296 -7.376 1.00 0.00 H new ATOM 0 HD3 ARG A 38 2.089 -0.748 -5.735 1.00 0.00 H new ATOM 0 HE ARG A 38 0.900 1.413 -7.137 1.00 0.00 H new ATOM 0 HH11 ARG A 38 0.127 -1.871 -6.099 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -1.603 -1.544 -5.960 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -1.324 1.826 -6.956 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -2.422 0.540 -6.443 1.00 0.00 H new ATOM 583 N THR A 39 2.623 3.162 -10.479 1.00 0.00 N ATOM 584 CA THR A 39 2.214 3.760 -11.745 1.00 0.00 C ATOM 585 C THR A 39 3.140 4.904 -12.138 1.00 0.00 C ATOM 586 O THR A 39 3.841 4.830 -13.146 1.00 0.00 O ATOM 587 CB THR A 39 0.767 4.285 -11.674 1.00 0.00 C ATOM 588 OG1 THR A 39 -0.103 3.262 -11.180 1.00 0.00 O ATOM 589 CG2 THR A 39 0.292 4.746 -13.043 1.00 0.00 C ATOM 0 H THR A 39 1.949 3.274 -9.722 1.00 0.00 H new ATOM 0 HA THR A 39 2.272 2.976 -12.500 1.00 0.00 H new ATOM 0 HB THR A 39 0.746 5.136 -10.994 1.00 0.00 H new ATOM 0 HG1 THR A 39 -1.020 3.605 -11.137 1.00 0.00 H new ATOM 0 HG21 THR A 39 -0.732 5.112 -12.969 1.00 0.00 H new ATOM 0 HG22 THR A 39 0.939 5.547 -13.402 1.00 0.00 H new ATOM 0 HG23 THR A 39 0.328 3.910 -13.741 1.00 0.00 H new ATOM 597 N GLY A 40 3.139 5.963 -11.334 1.00 0.00 N ATOM 598 CA GLY A 40 3.984 7.109 -11.616 1.00 0.00 C ATOM 599 C GLY A 40 3.315 8.112 -12.535 1.00 0.00 C ATOM 600 O GLY A 40 2.359 8.781 -12.143 1.00 0.00 O ATOM 0 H GLY A 40 2.568 6.048 -10.493 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.249 7.600 -10.680 1.00 0.00 H new ATOM 0 HA3 GLY A 40 4.914 6.768 -12.071 1.00 0.00 H new TER 604 GLY A 40