USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 492 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 15 TYR OH : rot 180:sc= -0.338 USER MOD Set 1.2: A 35 HIS : no HD1:sc= -0.0355 K(o=-0.37,f=-1.4) USER MOD Set 2.1: A 19 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 56 CYS SG : rot 180:sc= 0 USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -133:sc= 0.458 (180deg=0) USER MOD Single : A 4 CYS SG : rot 180:sc= -0.688 USER MOD Single : A 10 THR OG1 : rot 1:sc= 0.163 USER MOD Single : A 14 GLN : amide:sc= -0.0658 X(o=-0.066,f=-0.045) USER MOD Single : A 17 GLN : amide:sc= -0.0465 X(o=-0.046,f=-0.028) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 CYS SG : rot 180:sc= -0.432 USER MOD Single : A 51 ASN : amide:sc= -0.0561 X(o=-0.056,f=0) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 ASN : amide:sc= -0.28 K(o=-0.28,f=-4.2!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 8.415 8.756 -4.202 1.00 0.00 N ATOM 2 CA LYS A 1 7.347 7.816 -4.656 1.00 0.00 C ATOM 3 C LYS A 1 7.859 6.373 -4.887 1.00 0.00 C ATOM 4 O LYS A 1 7.373 5.682 -5.776 1.00 0.00 O ATOM 5 CB LYS A 1 6.582 8.424 -5.871 1.00 0.00 C ATOM 6 CG LYS A 1 5.268 9.095 -5.419 1.00 0.00 C ATOM 7 CD LYS A 1 4.509 9.720 -6.605 1.00 0.00 C ATOM 8 CE LYS A 1 3.546 10.837 -6.171 1.00 0.00 C ATOM 9 NZ LYS A 1 2.368 10.337 -5.414 1.00 0.00 N ATOM 0 H1 LYS A 1 8.009 9.703 -4.066 1.00 0.00 H new ATOM 0 H2 LYS A 1 8.816 8.418 -3.304 1.00 0.00 H new ATOM 0 H3 LYS A 1 9.166 8.802 -4.920 1.00 0.00 H new ATOM 0 HA LYS A 1 6.627 7.703 -3.846 1.00 0.00 H new ATOM 0 HB2 LYS A 1 7.214 9.156 -6.373 1.00 0.00 H new ATOM 0 HB3 LYS A 1 6.363 7.640 -6.596 1.00 0.00 H new ATOM 0 HG2 LYS A 1 4.633 8.357 -4.929 1.00 0.00 H new ATOM 0 HG3 LYS A 1 5.489 9.866 -4.681 1.00 0.00 H new ATOM 0 HD2 LYS A 1 5.227 10.122 -7.319 1.00 0.00 H new ATOM 0 HD3 LYS A 1 3.947 8.942 -7.122 1.00 0.00 H new ATOM 0 HE2 LYS A 1 4.087 11.555 -5.555 1.00 0.00 H new ATOM 0 HE3 LYS A 1 3.200 11.373 -7.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 1.502 10.772 -5.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 2.307 9.303 -5.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 2.470 10.586 -4.409 1.00 0.00 H new ATOM 22 N GLU A 2 8.764 5.837 -4.051 1.00 0.00 N ATOM 23 CA GLU A 2 9.316 4.469 -4.215 1.00 0.00 C ATOM 24 C GLU A 2 8.239 3.371 -4.112 1.00 0.00 C ATOM 25 O GLU A 2 8.292 2.362 -4.817 1.00 0.00 O ATOM 26 CB GLU A 2 10.423 4.244 -3.161 1.00 0.00 C ATOM 27 CG GLU A 2 11.542 3.281 -3.608 1.00 0.00 C ATOM 28 CD GLU A 2 11.521 1.944 -2.839 1.00 0.00 C ATOM 29 OE1 GLU A 2 11.698 1.920 -1.594 1.00 0.00 O ATOM 30 OE2 GLU A 2 11.316 0.887 -3.478 1.00 0.00 O ATOM 0 H GLU A 2 9.137 6.334 -3.242 1.00 0.00 H new ATOM 0 HA GLU A 2 9.730 4.394 -5.220 1.00 0.00 H new ATOM 0 HB2 GLU A 2 10.868 5.206 -2.908 1.00 0.00 H new ATOM 0 HB3 GLU A 2 9.967 3.855 -2.251 1.00 0.00 H new ATOM 0 HG2 GLU A 2 11.440 3.083 -4.675 1.00 0.00 H new ATOM 0 HG3 GLU A 2 12.509 3.763 -3.464 1.00 0.00 H new ATOM 37 N ALA A 3 7.219 3.596 -3.273 1.00 0.00 N ATOM 38 CA ALA A 3 5.998 2.794 -3.239 1.00 0.00 C ATOM 39 C ALA A 3 5.253 2.835 -4.581 1.00 0.00 C ATOM 40 O ALA A 3 5.072 1.791 -5.195 1.00 0.00 O ATOM 41 CB ALA A 3 5.125 3.283 -2.077 1.00 0.00 C ATOM 0 H ALA A 3 7.223 4.353 -2.590 1.00 0.00 H new ATOM 0 HA ALA A 3 6.254 1.747 -3.076 1.00 0.00 H new ATOM 0 HB1 ALA A 3 4.209 2.694 -2.038 1.00 0.00 H new ATOM 0 HB2 ALA A 3 5.670 3.170 -1.140 1.00 0.00 H new ATOM 0 HB3 ALA A 3 4.875 4.333 -2.227 1.00 0.00 H new ATOM 47 N CYS A 4 4.867 4.021 -5.066 1.00 0.00 N ATOM 48 CA CYS A 4 4.215 4.197 -6.370 1.00 0.00 C ATOM 49 C CYS A 4 5.029 3.579 -7.524 1.00 0.00 C ATOM 50 O CYS A 4 4.444 2.914 -8.371 1.00 0.00 O ATOM 51 CB CYS A 4 3.916 5.691 -6.569 1.00 0.00 C ATOM 52 SG CYS A 4 3.442 6.078 -8.286 1.00 0.00 S ATOM 0 H CYS A 4 5.000 4.896 -4.559 1.00 0.00 H new ATOM 0 HA CYS A 4 3.272 3.650 -6.382 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.113 5.991 -5.896 1.00 0.00 H new ATOM 0 HB3 CYS A 4 4.795 6.275 -6.297 1.00 0.00 H new ATOM 0 HG CYS A 4 3.200 7.351 -8.393 1.00 0.00 H new ATOM 58 N ASP A 5 6.360 3.696 -7.532 1.00 0.00 N ATOM 59 CA ASP A 5 7.221 3.082 -8.556 1.00 0.00 C ATOM 60 C ASP A 5 7.103 1.547 -8.563 1.00 0.00 C ATOM 61 O ASP A 5 6.875 0.948 -9.617 1.00 0.00 O ATOM 62 CB ASP A 5 8.693 3.478 -8.347 1.00 0.00 C ATOM 63 CG ASP A 5 8.983 4.976 -8.561 1.00 0.00 C ATOM 64 OD1 ASP A 5 8.374 5.614 -9.454 1.00 0.00 O ATOM 65 OD2 ASP A 5 9.889 5.509 -7.876 1.00 0.00 O ATOM 0 H ASP A 5 6.876 4.221 -6.826 1.00 0.00 H new ATOM 0 HA ASP A 5 6.877 3.458 -9.520 1.00 0.00 H new ATOM 0 HB2 ASP A 5 8.991 3.203 -7.335 1.00 0.00 H new ATOM 0 HB3 ASP A 5 9.314 2.898 -9.030 1.00 0.00 H new ATOM 70 N TRP A 6 7.212 0.905 -7.392 1.00 0.00 N ATOM 71 CA TRP A 6 7.025 -0.546 -7.258 1.00 0.00 C ATOM 72 C TRP A 6 5.588 -0.972 -7.586 1.00 0.00 C ATOM 73 O TRP A 6 5.394 -1.901 -8.363 1.00 0.00 O ATOM 74 CB TRP A 6 7.433 -0.989 -5.848 1.00 0.00 C ATOM 75 CG TRP A 6 7.210 -2.444 -5.547 1.00 0.00 C ATOM 76 CD1 TRP A 6 7.963 -3.478 -5.988 1.00 0.00 C ATOM 77 CD2 TRP A 6 6.148 -3.046 -4.752 1.00 0.00 C ATOM 78 NE1 TRP A 6 7.445 -4.671 -5.510 1.00 0.00 N ATOM 79 CE2 TRP A 6 6.326 -4.461 -4.735 1.00 0.00 C ATOM 80 CE3 TRP A 6 5.043 -2.534 -4.045 1.00 0.00 C ATOM 81 CZ2 TRP A 6 5.459 -5.320 -4.044 1.00 0.00 C ATOM 82 CZ3 TRP A 6 4.180 -3.378 -3.331 1.00 0.00 C ATOM 83 CH2 TRP A 6 4.383 -4.771 -3.329 1.00 0.00 C ATOM 0 H TRP A 6 7.432 1.375 -6.514 1.00 0.00 H new ATOM 0 HA TRP A 6 7.667 -1.044 -7.985 1.00 0.00 H new ATOM 0 HB2 TRP A 6 8.489 -0.762 -5.704 1.00 0.00 H new ATOM 0 HB3 TRP A 6 6.878 -0.395 -5.122 1.00 0.00 H new ATOM 0 HD1 TRP A 6 8.836 -3.387 -6.617 1.00 0.00 H new ATOM 0 HE1 TRP A 6 7.843 -5.589 -5.707 1.00 0.00 H new ATOM 0 HE3 TRP A 6 4.856 -1.470 -4.053 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 5.617 -6.388 -4.062 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 3.353 -2.956 -2.779 1.00 0.00 H new ATOM 0 HH2 TRP A 6 3.713 -5.415 -2.779 1.00 0.00 H new ATOM 94 N LEU A 7 4.583 -0.262 -7.066 1.00 0.00 N ATOM 95 CA LEU A 7 3.159 -0.512 -7.317 1.00 0.00 C ATOM 96 C LEU A 7 2.793 -0.373 -8.806 1.00 0.00 C ATOM 97 O LEU A 7 2.053 -1.188 -9.351 1.00 0.00 O ATOM 98 CB LEU A 7 2.327 0.445 -6.441 1.00 0.00 C ATOM 99 CG LEU A 7 2.418 0.148 -4.929 1.00 0.00 C ATOM 100 CD1 LEU A 7 1.842 1.305 -4.111 1.00 0.00 C ATOM 101 CD2 LEU A 7 1.708 -1.157 -4.575 1.00 0.00 C ATOM 0 H LEU A 7 4.742 0.527 -6.439 1.00 0.00 H new ATOM 0 HA LEU A 7 2.933 -1.544 -7.050 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.659 1.468 -6.621 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.283 0.390 -6.750 1.00 0.00 H new ATOM 0 HG LEU A 7 3.473 0.037 -4.679 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.917 1.072 -3.049 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.402 2.215 -4.324 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.795 1.453 -4.377 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.791 -1.337 -3.503 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.656 -1.085 -4.851 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.170 -1.981 -5.118 1.00 0.00 H new ATOM 113 N ARG A 8 3.350 0.616 -9.510 1.00 0.00 N ATOM 114 CA ARG A 8 3.212 0.785 -10.966 1.00 0.00 C ATOM 115 C ARG A 8 3.882 -0.364 -11.731 1.00 0.00 C ATOM 116 O ARG A 8 3.303 -0.865 -12.694 1.00 0.00 O ATOM 117 CB ARG A 8 3.756 2.182 -11.327 1.00 0.00 C ATOM 118 CG ARG A 8 3.540 2.644 -12.775 1.00 0.00 C ATOM 119 CD ARG A 8 4.548 2.052 -13.777 1.00 0.00 C ATOM 120 NE ARG A 8 5.134 3.093 -14.650 1.00 0.00 N ATOM 121 CZ ARG A 8 4.521 3.818 -15.572 1.00 0.00 C ATOM 122 NH1 ARG A 8 3.269 3.636 -15.886 1.00 0.00 N ATOM 123 NH2 ARG A 8 5.165 4.762 -16.196 1.00 0.00 N ATOM 0 H ARG A 8 3.923 1.340 -9.077 1.00 0.00 H new ATOM 0 HA ARG A 8 2.166 0.735 -11.269 1.00 0.00 H new ATOM 0 HB2 ARG A 8 3.293 2.911 -10.663 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.826 2.196 -11.120 1.00 0.00 H new ATOM 0 HG2 ARG A 8 2.531 2.372 -13.086 1.00 0.00 H new ATOM 0 HG3 ARG A 8 3.602 3.732 -12.812 1.00 0.00 H new ATOM 0 HD2 ARG A 8 5.344 1.544 -13.233 1.00 0.00 H new ATOM 0 HD3 ARG A 8 4.051 1.301 -14.391 1.00 0.00 H new ATOM 0 HE ARG A 8 6.130 3.274 -14.526 1.00 0.00 H new ATOM 0 HH11 ARG A 8 2.725 2.913 -15.415 1.00 0.00 H new ATOM 0 HH12 ARG A 8 2.833 4.216 -16.603 1.00 0.00 H new ATOM 0 HH21 ARG A 8 6.144 4.944 -15.975 1.00 0.00 H new ATOM 0 HH22 ARG A 8 4.691 5.320 -16.906 1.00 0.00 H new ATOM 137 N ALA A 9 5.054 -0.828 -11.286 1.00 0.00 N ATOM 138 CA ALA A 9 5.767 -1.963 -11.882 1.00 0.00 C ATOM 139 C ALA A 9 5.081 -3.329 -11.650 1.00 0.00 C ATOM 140 O ALA A 9 5.048 -4.157 -12.564 1.00 0.00 O ATOM 141 CB ALA A 9 7.205 -1.968 -11.350 1.00 0.00 C ATOM 0 H ALA A 9 5.542 -0.419 -10.489 1.00 0.00 H new ATOM 0 HA ALA A 9 5.757 -1.828 -12.964 1.00 0.00 H new ATOM 0 HB1 ALA A 9 7.750 -2.806 -11.783 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.697 -1.035 -11.623 1.00 0.00 H new ATOM 0 HB3 ALA A 9 7.191 -2.066 -10.265 1.00 0.00 H new ATOM 147 N THR A 10 4.494 -3.573 -10.471 1.00 0.00 N ATOM 148 CA THR A 10 3.695 -4.784 -10.172 1.00 0.00 C ATOM 149 C THR A 10 2.327 -4.798 -10.869 1.00 0.00 C ATOM 150 O THR A 10 1.690 -5.851 -10.949 1.00 0.00 O ATOM 151 CB THR A 10 3.466 -4.976 -8.661 1.00 0.00 C ATOM 152 OG1 THR A 10 2.855 -3.843 -8.091 1.00 0.00 O ATOM 153 CG2 THR A 10 4.757 -5.244 -7.887 1.00 0.00 C ATOM 0 H THR A 10 4.558 -2.930 -9.682 1.00 0.00 H new ATOM 0 HA THR A 10 4.296 -5.605 -10.563 1.00 0.00 H new ATOM 0 HB THR A 10 2.819 -5.849 -8.580 1.00 0.00 H new ATOM 0 HG1 THR A 10 2.693 -3.173 -8.788 1.00 0.00 H new ATOM 0 HG21 THR A 10 4.527 -5.370 -6.829 1.00 0.00 H new ATOM 0 HG22 THR A 10 5.227 -6.151 -8.267 1.00 0.00 H new ATOM 0 HG23 THR A 10 5.438 -4.402 -8.013 1.00 0.00 H new ATOM 161 N GLY A 11 1.881 -3.656 -11.406 1.00 0.00 N ATOM 162 CA GLY A 11 0.634 -3.520 -12.168 1.00 0.00 C ATOM 163 C GLY A 11 -0.563 -3.069 -11.326 1.00 0.00 C ATOM 164 O GLY A 11 -1.703 -3.389 -11.665 1.00 0.00 O ATOM 0 H GLY A 11 2.392 -2.777 -11.320 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.789 -2.803 -12.974 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.398 -4.477 -12.633 1.00 0.00 H new ATOM 168 N PHE A 12 -0.316 -2.342 -10.231 1.00 0.00 N ATOM 169 CA PHE A 12 -1.294 -1.849 -9.250 1.00 0.00 C ATOM 170 C PHE A 12 -1.414 -0.302 -9.288 1.00 0.00 C ATOM 171 O PHE A 12 -1.052 0.377 -8.317 1.00 0.00 O ATOM 172 CB PHE A 12 -0.908 -2.355 -7.839 1.00 0.00 C ATOM 173 CG PHE A 12 -1.057 -3.837 -7.510 1.00 0.00 C ATOM 174 CD1 PHE A 12 -1.602 -4.768 -8.420 1.00 0.00 C ATOM 175 CD2 PHE A 12 -0.674 -4.282 -6.227 1.00 0.00 C ATOM 176 CE1 PHE A 12 -1.744 -6.120 -8.062 1.00 0.00 C ATOM 177 CE2 PHE A 12 -0.830 -5.634 -5.865 1.00 0.00 C ATOM 178 CZ PHE A 12 -1.359 -6.555 -6.784 1.00 0.00 C ATOM 0 H PHE A 12 0.635 -2.063 -9.989 1.00 0.00 H new ATOM 0 HA PHE A 12 -2.277 -2.242 -9.508 1.00 0.00 H new ATOM 0 HB2 PHE A 12 0.134 -2.085 -7.668 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.504 -1.798 -7.117 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.913 -4.439 -9.400 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.259 -3.581 -5.518 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.150 -6.826 -8.772 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.542 -5.964 -4.878 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.469 -7.593 -6.509 1.00 0.00 H new ATOM 188 N PRO A 13 -1.949 0.294 -10.379 1.00 0.00 N ATOM 189 CA PRO A 13 -2.135 1.746 -10.481 1.00 0.00 C ATOM 190 C PRO A 13 -3.125 2.276 -9.429 1.00 0.00 C ATOM 191 O PRO A 13 -2.966 3.390 -8.936 1.00 0.00 O ATOM 192 CB PRO A 13 -2.614 2.003 -11.916 1.00 0.00 C ATOM 193 CG PRO A 13 -3.311 0.698 -12.302 1.00 0.00 C ATOM 194 CD PRO A 13 -2.514 -0.367 -11.549 1.00 0.00 C ATOM 0 HA PRO A 13 -1.207 2.281 -10.277 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -3.296 2.852 -11.965 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -1.781 2.225 -12.583 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -4.360 0.700 -12.005 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -3.285 0.532 -13.379 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -3.156 -1.197 -11.254 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -1.727 -0.781 -12.179 1.00 0.00 H new ATOM 202 N GLN A 14 -4.093 1.450 -9.015 1.00 0.00 N ATOM 203 CA GLN A 14 -4.997 1.700 -7.885 1.00 0.00 C ATOM 204 C GLN A 14 -4.266 2.071 -6.584 1.00 0.00 C ATOM 205 O GLN A 14 -4.646 3.029 -5.912 1.00 0.00 O ATOM 206 CB GLN A 14 -5.910 0.474 -7.657 1.00 0.00 C ATOM 207 CG GLN A 14 -5.202 -0.897 -7.777 1.00 0.00 C ATOM 208 CD GLN A 14 -5.986 -2.061 -7.167 1.00 0.00 C ATOM 209 OE1 GLN A 14 -7.210 -2.111 -7.164 1.00 0.00 O ATOM 210 NE2 GLN A 14 -5.299 -3.045 -6.626 1.00 0.00 N ATOM 0 H GLN A 14 -4.275 0.557 -9.474 1.00 0.00 H new ATOM 0 HA GLN A 14 -5.598 2.568 -8.154 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -6.356 0.551 -6.665 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -6.727 0.509 -8.377 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.020 -1.109 -8.831 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -4.228 -0.835 -7.291 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -4.279 -3.014 -6.623 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -5.786 -3.839 -6.210 1.00 0.00 H new ATOM 219 N TYR A 15 -3.207 1.341 -6.223 1.00 0.00 N ATOM 220 CA TYR A 15 -2.478 1.551 -4.966 1.00 0.00 C ATOM 221 C TYR A 15 -1.518 2.741 -5.077 1.00 0.00 C ATOM 222 O TYR A 15 -1.410 3.550 -4.154 1.00 0.00 O ATOM 223 CB TYR A 15 -1.701 0.282 -4.605 1.00 0.00 C ATOM 224 CG TYR A 15 -2.488 -0.911 -4.086 1.00 0.00 C ATOM 225 CD1 TYR A 15 -3.897 -0.997 -4.163 1.00 0.00 C ATOM 226 CD2 TYR A 15 -1.765 -1.945 -3.463 1.00 0.00 C ATOM 227 CE1 TYR A 15 -4.568 -2.111 -3.626 1.00 0.00 C ATOM 228 CE2 TYR A 15 -2.436 -3.051 -2.923 1.00 0.00 C ATOM 229 CZ TYR A 15 -3.834 -3.142 -3.010 1.00 0.00 C ATOM 230 OH TYR A 15 -4.472 -4.211 -2.477 1.00 0.00 O ATOM 0 H TYR A 15 -2.829 0.586 -6.795 1.00 0.00 H new ATOM 0 HA TYR A 15 -3.200 1.773 -4.180 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -1.154 -0.039 -5.492 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -0.960 0.547 -3.851 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -4.460 -0.205 -4.635 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.688 -1.886 -3.401 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -5.644 -2.175 -3.686 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -1.875 -3.836 -2.438 1.00 0.00 H new ATOM 0 HH TYR A 15 -3.814 -4.827 -2.093 1.00 0.00 H new ATOM 240 N ALA A 16 -0.868 2.886 -6.237 1.00 0.00 N ATOM 241 CA ALA A 16 -0.072 4.062 -6.581 1.00 0.00 C ATOM 242 C ALA A 16 -0.903 5.364 -6.527 1.00 0.00 C ATOM 243 O ALA A 16 -0.428 6.387 -6.033 1.00 0.00 O ATOM 244 CB ALA A 16 0.526 3.814 -7.969 1.00 0.00 C ATOM 0 H ALA A 16 -0.882 2.178 -6.971 1.00 0.00 H new ATOM 0 HA ALA A 16 0.724 4.205 -5.850 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.130 4.672 -8.264 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.152 2.922 -7.941 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.278 3.671 -8.691 1.00 0.00 H new ATOM 250 N GLN A 17 -2.165 5.317 -6.970 1.00 0.00 N ATOM 251 CA GLN A 17 -3.134 6.415 -6.867 1.00 0.00 C ATOM 252 C GLN A 17 -3.645 6.630 -5.431 1.00 0.00 C ATOM 253 O GLN A 17 -3.823 7.778 -5.023 1.00 0.00 O ATOM 254 CB GLN A 17 -4.288 6.141 -7.850 1.00 0.00 C ATOM 255 CG GLN A 17 -5.369 7.234 -7.879 1.00 0.00 C ATOM 256 CD GLN A 17 -4.823 8.613 -8.250 1.00 0.00 C ATOM 257 OE1 GLN A 17 -4.310 8.842 -9.336 1.00 0.00 O ATOM 258 NE2 GLN A 17 -4.915 9.584 -7.367 1.00 0.00 N ATOM 0 H GLN A 17 -2.552 4.489 -7.424 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.635 7.347 -7.133 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -3.876 6.027 -8.853 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -4.755 5.192 -7.588 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -6.142 6.952 -8.594 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.845 7.291 -6.900 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -5.341 9.407 -6.457 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -4.561 10.514 -7.592 1.00 0.00 H new ATOM 267 N LEU A 18 -3.832 5.567 -4.638 1.00 0.00 N ATOM 268 CA LEU A 18 -4.153 5.662 -3.203 1.00 0.00 C ATOM 269 C LEU A 18 -3.140 6.543 -2.451 1.00 0.00 C ATOM 270 O LEU A 18 -3.550 7.347 -1.620 1.00 0.00 O ATOM 271 CB LEU A 18 -4.358 4.244 -2.606 1.00 0.00 C ATOM 272 CG LEU A 18 -3.648 3.855 -1.288 1.00 0.00 C ATOM 273 CD1 LEU A 18 -4.149 4.586 -0.040 1.00 0.00 C ATOM 274 CD2 LEU A 18 -3.879 2.365 -1.011 1.00 0.00 C ATOM 0 H LEU A 18 -3.765 4.607 -4.975 1.00 0.00 H new ATOM 0 HA LEU A 18 -5.103 6.180 -3.075 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.428 4.108 -2.451 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.052 3.524 -3.365 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.604 4.126 -1.448 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -3.590 4.244 0.831 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -4.006 5.659 -0.165 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.209 4.376 0.104 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.380 2.086 -0.083 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.948 2.173 -0.920 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.473 1.775 -1.833 1.00 0.00 H new ATOM 286 N TYR A 19 -1.848 6.485 -2.793 1.00 0.00 N ATOM 287 CA TYR A 19 -0.826 7.365 -2.209 1.00 0.00 C ATOM 288 C TYR A 19 -1.174 8.860 -2.319 1.00 0.00 C ATOM 289 O TYR A 19 -0.973 9.619 -1.375 1.00 0.00 O ATOM 290 CB TYR A 19 0.535 7.076 -2.870 1.00 0.00 C ATOM 291 CG TYR A 19 1.800 7.568 -2.163 1.00 0.00 C ATOM 292 CD1 TYR A 19 1.775 8.240 -0.919 1.00 0.00 C ATOM 293 CD2 TYR A 19 3.048 7.251 -2.738 1.00 0.00 C ATOM 294 CE1 TYR A 19 2.971 8.606 -0.279 1.00 0.00 C ATOM 295 CE2 TYR A 19 4.248 7.573 -2.071 1.00 0.00 C ATOM 296 CZ TYR A 19 4.213 8.262 -0.840 1.00 0.00 C ATOM 297 OH TYR A 19 5.361 8.569 -0.177 1.00 0.00 O ATOM 0 H TYR A 19 -1.480 5.828 -3.481 1.00 0.00 H new ATOM 0 HA TYR A 19 -0.781 7.145 -1.142 1.00 0.00 H new ATOM 0 HB2 TYR A 19 0.622 5.997 -2.996 1.00 0.00 H new ATOM 0 HB3 TYR A 19 0.520 7.513 -3.868 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.828 8.474 -0.456 1.00 0.00 H new ATOM 0 HD2 TYR A 19 3.085 6.757 -3.698 1.00 0.00 H new ATOM 0 HE1 TYR A 19 2.936 9.155 0.650 1.00 0.00 H new ATOM 0 HE2 TYR A 19 5.197 7.291 -2.504 1.00 0.00 H new ATOM 0 HH TYR A 19 6.132 8.262 -0.699 1.00 0.00 H new ATOM 307 N GLU A 20 -1.755 9.302 -3.434 1.00 0.00 N ATOM 308 CA GLU A 20 -2.163 10.705 -3.619 1.00 0.00 C ATOM 309 C GLU A 20 -3.334 11.093 -2.692 1.00 0.00 C ATOM 310 O GLU A 20 -3.548 12.268 -2.397 1.00 0.00 O ATOM 311 CB GLU A 20 -2.554 10.950 -5.084 1.00 0.00 C ATOM 312 CG GLU A 20 -1.546 10.411 -6.121 1.00 0.00 C ATOM 313 CD GLU A 20 -0.989 11.532 -7.012 1.00 0.00 C ATOM 314 OE1 GLU A 20 -1.704 12.002 -7.932 1.00 0.00 O ATOM 315 OE2 GLU A 20 0.179 11.938 -6.795 1.00 0.00 O ATOM 0 H GLU A 20 -1.958 8.704 -4.235 1.00 0.00 H new ATOM 0 HA GLU A 20 -1.311 11.332 -3.356 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -3.525 10.490 -5.268 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -2.675 12.022 -5.239 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -0.724 9.915 -5.605 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -2.032 9.660 -6.743 1.00 0.00 H new ATOM 322 N ASP A 21 -4.066 10.095 -2.190 1.00 0.00 N ATOM 323 CA ASP A 21 -5.143 10.194 -1.204 1.00 0.00 C ATOM 324 C ASP A 21 -4.621 9.996 0.243 1.00 0.00 C ATOM 325 O ASP A 21 -5.304 9.450 1.111 1.00 0.00 O ATOM 326 CB ASP A 21 -6.266 9.210 -1.596 1.00 0.00 C ATOM 327 CG ASP A 21 -7.669 9.812 -1.389 1.00 0.00 C ATOM 328 OD1 ASP A 21 -8.058 10.109 -0.234 1.00 0.00 O ATOM 329 OD2 ASP A 21 -8.397 9.993 -2.393 1.00 0.00 O ATOM 0 H ASP A 21 -3.910 9.130 -2.483 1.00 0.00 H new ATOM 0 HA ASP A 21 -5.560 11.201 -1.210 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -6.147 8.923 -2.641 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -6.172 8.300 -1.003 1.00 0.00 H new ATOM 334 N PHE A 22 -3.396 10.468 0.527 1.00 0.00 N ATOM 335 CA PHE A 22 -2.776 10.530 1.867 1.00 0.00 C ATOM 336 C PHE A 22 -3.588 11.308 2.931 1.00 0.00 C ATOM 337 O PHE A 22 -3.159 11.444 4.075 1.00 0.00 O ATOM 338 CB PHE A 22 -1.349 11.100 1.738 1.00 0.00 C ATOM 339 CG PHE A 22 -1.254 12.510 1.169 1.00 0.00 C ATOM 340 CD1 PHE A 22 -1.705 13.619 1.916 1.00 0.00 C ATOM 341 CD2 PHE A 22 -0.704 12.721 -0.113 1.00 0.00 C ATOM 342 CE1 PHE A 22 -1.667 14.912 1.363 1.00 0.00 C ATOM 343 CE2 PHE A 22 -0.654 14.017 -0.660 1.00 0.00 C ATOM 344 CZ PHE A 22 -1.148 15.112 0.072 1.00 0.00 C ATOM 0 H PHE A 22 -2.782 10.833 -0.201 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.753 9.506 2.241 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.883 11.093 2.724 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.766 10.432 1.105 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.081 13.474 2.918 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.320 11.884 -0.677 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.037 15.752 1.931 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.236 14.171 -1.644 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.129 16.103 -0.357 1.00 0.00 H new ATOM 354 N LEU A 23 -4.753 11.849 2.575 1.00 0.00 N ATOM 355 CA LEU A 23 -5.698 12.535 3.461 1.00 0.00 C ATOM 356 C LEU A 23 -6.177 11.645 4.630 1.00 0.00 C ATOM 357 O LEU A 23 -6.543 12.166 5.686 1.00 0.00 O ATOM 358 CB LEU A 23 -6.894 12.994 2.605 1.00 0.00 C ATOM 359 CG LEU A 23 -6.515 13.982 1.474 1.00 0.00 C ATOM 360 CD1 LEU A 23 -7.284 13.651 0.197 1.00 0.00 C ATOM 361 CD2 LEU A 23 -6.820 15.430 1.861 1.00 0.00 C ATOM 0 H LEU A 23 -5.082 11.820 1.610 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.195 13.385 3.921 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.370 12.118 2.164 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.632 13.466 3.253 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.443 13.878 1.308 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -7.006 14.355 -0.588 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -7.041 12.637 -0.122 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -8.355 13.724 0.388 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -6.540 16.092 1.042 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -7.886 15.535 2.065 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -6.252 15.696 2.752 1.00 0.00 H new ATOM 373 N PHE A 24 -6.139 10.316 4.463 1.00 0.00 N ATOM 374 CA PHE A 24 -6.387 9.315 5.509 1.00 0.00 C ATOM 375 C PHE A 24 -5.492 8.063 5.326 1.00 0.00 C ATOM 376 O PHE A 24 -5.209 7.676 4.185 1.00 0.00 O ATOM 377 CB PHE A 24 -7.884 8.937 5.516 1.00 0.00 C ATOM 378 CG PHE A 24 -8.421 8.271 4.255 1.00 0.00 C ATOM 379 CD1 PHE A 24 -8.256 6.885 4.058 1.00 0.00 C ATOM 380 CD2 PHE A 24 -9.120 9.025 3.289 1.00 0.00 C ATOM 381 CE1 PHE A 24 -8.747 6.262 2.896 1.00 0.00 C ATOM 382 CE2 PHE A 24 -9.628 8.398 2.134 1.00 0.00 C ATOM 383 CZ PHE A 24 -9.435 7.019 1.932 1.00 0.00 C ATOM 0 H PHE A 24 -5.926 9.892 3.560 1.00 0.00 H new ATOM 0 HA PHE A 24 -6.126 9.749 6.474 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -8.064 8.269 6.358 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -8.464 9.842 5.698 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -7.748 6.295 4.807 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -9.266 10.085 3.435 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -8.595 5.203 2.745 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -10.168 8.978 1.401 1.00 0.00 H new ATOM 0 HZ PHE A 24 -9.814 6.544 1.039 1.00 0.00 H new ATOM 393 N PRO A 25 -5.048 7.401 6.417 1.00 0.00 N ATOM 394 CA PRO A 25 -4.401 6.087 6.349 1.00 0.00 C ATOM 395 C PRO A 25 -5.429 4.948 6.181 1.00 0.00 C ATOM 396 O PRO A 25 -6.571 5.061 6.636 1.00 0.00 O ATOM 397 CB PRO A 25 -3.635 5.965 7.670 1.00 0.00 C ATOM 398 CG PRO A 25 -4.456 6.797 8.658 1.00 0.00 C ATOM 399 CD PRO A 25 -5.127 7.868 7.797 1.00 0.00 C ATOM 0 HA PRO A 25 -3.744 6.002 5.483 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -3.558 4.926 7.991 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -2.618 6.346 7.577 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -5.194 6.184 9.175 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -3.821 7.244 9.423 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -6.164 8.014 8.098 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -4.624 8.828 7.911 1.00 0.00 H new ATOM 407 N ILE A 26 -5.022 3.832 5.567 1.00 0.00 N ATOM 408 CA ILE A 26 -5.880 2.660 5.294 1.00 0.00 C ATOM 409 C ILE A 26 -5.613 1.516 6.282 1.00 0.00 C ATOM 410 O ILE A 26 -4.597 1.495 6.980 1.00 0.00 O ATOM 411 CB ILE A 26 -5.838 2.208 3.801 1.00 0.00 C ATOM 412 CG1 ILE A 26 -5.007 0.952 3.424 1.00 0.00 C ATOM 413 CG2 ILE A 26 -5.482 3.354 2.843 1.00 0.00 C ATOM 414 CD1 ILE A 26 -3.504 0.970 3.732 1.00 0.00 C ATOM 0 H ILE A 26 -4.065 3.710 5.236 1.00 0.00 H new ATOM 0 HA ILE A 26 -6.909 2.978 5.463 1.00 0.00 H new ATOM 0 HB ILE A 26 -6.873 1.891 3.675 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -5.444 0.095 3.937 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.128 0.779 2.355 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.468 2.981 1.819 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -6.226 4.146 2.930 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.499 3.750 3.099 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -3.056 0.028 3.414 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -3.033 1.795 3.197 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -3.354 1.100 4.804 1.00 0.00 H new ATOM 426 N ASP A 27 -6.513 0.533 6.326 1.00 0.00 N ATOM 427 CA ASP A 27 -6.311 -0.706 7.077 1.00 0.00 C ATOM 428 C ASP A 27 -5.588 -1.750 6.213 1.00 0.00 C ATOM 429 O ASP A 27 -6.197 -2.418 5.373 1.00 0.00 O ATOM 430 CB ASP A 27 -7.657 -1.228 7.591 1.00 0.00 C ATOM 431 CG ASP A 27 -8.160 -0.405 8.789 1.00 0.00 C ATOM 432 OD1 ASP A 27 -7.759 -0.710 9.938 1.00 0.00 O ATOM 433 OD2 ASP A 27 -8.971 0.533 8.594 1.00 0.00 O ATOM 0 H ASP A 27 -7.408 0.575 5.839 1.00 0.00 H new ATOM 0 HA ASP A 27 -5.676 -0.504 7.939 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -8.393 -1.191 6.788 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -7.556 -2.273 7.883 1.00 0.00 H new ATOM 438 N ILE A 28 -4.278 -1.912 6.430 1.00 0.00 N ATOM 439 CA ILE A 28 -3.454 -2.946 5.772 1.00 0.00 C ATOM 440 C ILE A 28 -4.062 -4.340 5.992 1.00 0.00 C ATOM 441 O ILE A 28 -4.123 -5.141 5.066 1.00 0.00 O ATOM 442 CB ILE A 28 -1.994 -2.902 6.288 1.00 0.00 C ATOM 443 CG1 ILE A 28 -1.315 -1.523 6.109 1.00 0.00 C ATOM 444 CG2 ILE A 28 -1.147 -4.005 5.627 1.00 0.00 C ATOM 445 CD1 ILE A 28 -0.703 -1.262 4.731 1.00 0.00 C ATOM 0 H ILE A 28 -3.749 -1.324 7.074 1.00 0.00 H new ATOM 0 HA ILE A 28 -3.441 -2.739 4.702 1.00 0.00 H new ATOM 0 HB ILE A 28 -2.051 -3.081 7.362 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -2.052 -0.746 6.313 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -0.531 -1.424 6.860 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -0.126 -3.955 6.004 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.573 -4.981 5.861 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -1.142 -3.862 4.546 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -0.254 -0.269 4.714 1.00 0.00 H new ATOM 0 HD12 ILE A 28 0.063 -2.010 4.526 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -1.481 -1.321 3.970 1.00 0.00 H new ATOM 457 N SER A 29 -4.584 -4.618 7.193 1.00 0.00 N ATOM 458 CA SER A 29 -5.289 -5.869 7.522 1.00 0.00 C ATOM 459 C SER A 29 -6.488 -6.155 6.601 1.00 0.00 C ATOM 460 O SER A 29 -6.737 -7.306 6.238 1.00 0.00 O ATOM 461 CB SER A 29 -5.738 -5.824 8.988 1.00 0.00 C ATOM 462 OG SER A 29 -6.197 -7.093 9.418 1.00 0.00 O ATOM 0 H SER A 29 -4.529 -3.970 7.979 1.00 0.00 H new ATOM 0 HA SER A 29 -4.587 -6.688 7.364 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.908 -5.502 9.616 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.532 -5.087 9.106 1.00 0.00 H new ATOM 0 HG SER A 29 -6.476 -7.039 10.356 1.00 0.00 H new ATOM 468 N LEU A 30 -7.192 -5.110 6.146 1.00 0.00 N ATOM 469 CA LEU A 30 -8.266 -5.220 5.154 1.00 0.00 C ATOM 470 C LEU A 30 -7.705 -5.488 3.751 1.00 0.00 C ATOM 471 O LEU A 30 -8.210 -6.349 3.032 1.00 0.00 O ATOM 472 CB LEU A 30 -9.116 -3.928 5.186 1.00 0.00 C ATOM 473 CG LEU A 30 -10.640 -4.128 5.247 1.00 0.00 C ATOM 474 CD1 LEU A 30 -11.179 -4.936 4.068 1.00 0.00 C ATOM 475 CD2 LEU A 30 -11.064 -4.793 6.559 1.00 0.00 C ATOM 0 H LEU A 30 -7.029 -4.154 6.461 1.00 0.00 H new ATOM 0 HA LEU A 30 -8.900 -6.070 5.405 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -8.812 -3.337 6.050 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -8.881 -3.340 4.299 1.00 0.00 H new ATOM 0 HG LEU A 30 -11.073 -3.129 5.192 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -12.259 -5.045 4.165 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -10.949 -4.419 3.137 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -10.714 -5.922 4.060 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -12.147 -4.920 6.570 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -10.584 -5.768 6.645 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.764 -4.166 7.398 1.00 0.00 H new ATOM 487 N VAL A 31 -6.607 -4.820 3.383 1.00 0.00 N ATOM 488 CA VAL A 31 -5.867 -5.098 2.141 1.00 0.00 C ATOM 489 C VAL A 31 -5.372 -6.552 2.069 1.00 0.00 C ATOM 490 O VAL A 31 -5.476 -7.176 1.013 1.00 0.00 O ATOM 491 CB VAL A 31 -4.745 -4.049 1.930 1.00 0.00 C ATOM 492 CG1 VAL A 31 -3.319 -4.607 1.840 1.00 0.00 C ATOM 493 CG2 VAL A 31 -5.043 -3.259 0.655 1.00 0.00 C ATOM 0 H VAL A 31 -6.202 -4.067 3.939 1.00 0.00 H new ATOM 0 HA VAL A 31 -6.556 -4.996 1.303 1.00 0.00 H new ATOM 0 HB VAL A 31 -4.758 -3.428 2.826 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -2.616 -3.787 1.692 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -3.075 -5.132 2.763 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.251 -5.299 1.000 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -4.260 -2.517 0.495 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -5.077 -3.940 -0.195 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -6.005 -2.756 0.755 1.00 0.00 H new ATOM 503 N LYS A 32 -4.932 -7.134 3.198 1.00 0.00 N ATOM 504 CA LYS A 32 -4.595 -8.565 3.323 1.00 0.00 C ATOM 505 C LYS A 32 -5.773 -9.495 3.013 1.00 0.00 C ATOM 506 O LYS A 32 -5.524 -10.634 2.627 1.00 0.00 O ATOM 507 CB LYS A 32 -4.041 -8.904 4.731 1.00 0.00 C ATOM 508 CG LYS A 32 -2.503 -8.988 4.796 1.00 0.00 C ATOM 509 CD LYS A 32 -1.859 -7.701 5.332 1.00 0.00 C ATOM 510 CE LYS A 32 -1.868 -7.651 6.870 1.00 0.00 C ATOM 511 NZ LYS A 32 -0.728 -8.410 7.459 1.00 0.00 N ATOM 0 H LYS A 32 -4.798 -6.615 4.066 1.00 0.00 H new ATOM 0 HA LYS A 32 -3.823 -8.739 2.574 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -4.383 -8.147 5.437 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.461 -9.856 5.056 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -2.216 -9.825 5.433 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -2.113 -9.197 3.800 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.832 -7.632 4.973 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -2.393 -6.837 4.938 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.822 -6.613 7.199 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -2.807 -8.061 7.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.771 -8.351 8.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.786 -9.406 7.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 0.169 -8.003 7.126 1.00 0.00 H new ATOM 525 N ARG A 33 -7.029 -9.047 3.168 1.00 0.00 N ATOM 526 CA ARG A 33 -8.230 -9.831 2.813 1.00 0.00 C ATOM 527 C ARG A 33 -8.616 -9.653 1.345 1.00 0.00 C ATOM 528 O ARG A 33 -8.889 -10.637 0.662 1.00 0.00 O ATOM 529 CB ARG A 33 -9.436 -9.468 3.699 1.00 0.00 C ATOM 530 CG ARG A 33 -9.150 -9.540 5.211 1.00 0.00 C ATOM 531 CD ARG A 33 -10.319 -10.149 6.004 1.00 0.00 C ATOM 532 NE ARG A 33 -10.026 -11.543 6.405 1.00 0.00 N ATOM 533 CZ ARG A 33 -10.877 -12.442 6.869 1.00 0.00 C ATOM 534 NH1 ARG A 33 -12.160 -12.219 6.934 1.00 0.00 N ATOM 535 NH2 ARG A 33 -10.446 -13.598 7.288 1.00 0.00 N ATOM 0 H ARG A 33 -7.245 -8.124 3.546 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.966 -10.875 2.984 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -9.765 -8.459 3.450 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -10.261 -10.140 3.464 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -8.252 -10.135 5.380 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -8.944 -8.538 5.586 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -10.513 -9.546 6.891 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -11.225 -10.125 5.398 1.00 0.00 H new ATOM 0 HE ARG A 33 -9.056 -11.845 6.313 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -12.539 -11.325 6.620 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -12.785 -12.938 7.298 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -9.449 -13.812 7.259 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -11.106 -14.289 7.645 1.00 0.00 H new ATOM 549 N GLU A 34 -8.603 -8.415 0.844 1.00 0.00 N ATOM 550 CA GLU A 34 -8.895 -8.106 -0.567 1.00 0.00 C ATOM 551 C GLU A 34 -7.897 -8.773 -1.523 1.00 0.00 C ATOM 552 O GLU A 34 -8.270 -9.242 -2.600 1.00 0.00 O ATOM 553 CB GLU A 34 -8.858 -6.587 -0.805 1.00 0.00 C ATOM 554 CG GLU A 34 -9.986 -5.823 -0.098 1.00 0.00 C ATOM 555 CD GLU A 34 -11.376 -6.245 -0.616 1.00 0.00 C ATOM 556 OE1 GLU A 34 -11.742 -5.880 -1.759 1.00 0.00 O ATOM 557 OE2 GLU A 34 -12.115 -6.952 0.112 1.00 0.00 O ATOM 0 H GLU A 34 -8.389 -7.591 1.405 1.00 0.00 H new ATOM 0 HA GLU A 34 -9.891 -8.498 -0.772 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -7.899 -6.198 -0.464 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -8.917 -6.395 -1.876 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -9.929 -6.002 0.976 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -9.851 -4.752 -0.251 1.00 0.00 H new ATOM 564 N HIS A 35 -6.629 -8.828 -1.106 1.00 0.00 N ATOM 565 CA HIS A 35 -5.527 -9.476 -1.813 1.00 0.00 C ATOM 566 C HIS A 35 -5.008 -10.666 -0.994 1.00 0.00 C ATOM 567 O HIS A 35 -3.808 -10.818 -0.812 1.00 0.00 O ATOM 568 CB HIS A 35 -4.442 -8.441 -2.198 1.00 0.00 C ATOM 569 CG HIS A 35 -4.860 -7.435 -3.252 1.00 0.00 C ATOM 570 ND1 HIS A 35 -6.069 -6.787 -3.341 1.00 0.00 N ATOM 571 CD2 HIS A 35 -4.107 -7.012 -4.319 1.00 0.00 C ATOM 572 CE1 HIS A 35 -6.058 -6.009 -4.436 1.00 0.00 C ATOM 573 NE2 HIS A 35 -4.881 -6.118 -5.076 1.00 0.00 N ATOM 0 H HIS A 35 -6.332 -8.403 -0.228 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.877 -9.890 -2.758 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -4.142 -7.900 -1.300 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -3.562 -8.976 -2.557 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -3.094 -7.315 -4.538 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -6.879 -5.384 -4.757 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -4.606 -5.646 -5.938 1.00 0.00 H new ATOM 581 N ASP A 36 -5.900 -11.521 -0.480 1.00 0.00 N ATOM 582 CA ASP A 36 -5.528 -12.778 0.194 1.00 0.00 C ATOM 583 C ASP A 36 -4.994 -13.875 -0.762 1.00 0.00 C ATOM 584 O ASP A 36 -4.461 -14.892 -0.309 1.00 0.00 O ATOM 585 CB ASP A 36 -6.693 -13.309 1.051 1.00 0.00 C ATOM 586 CG ASP A 36 -7.938 -13.807 0.288 1.00 0.00 C ATOM 587 OD1 ASP A 36 -8.021 -13.704 -0.959 1.00 0.00 O ATOM 588 OD2 ASP A 36 -8.857 -14.334 0.961 1.00 0.00 O ATOM 0 H ASP A 36 -6.907 -11.362 -0.518 1.00 0.00 H new ATOM 0 HA ASP A 36 -4.692 -12.527 0.846 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -6.319 -14.128 1.665 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -7.004 -12.517 1.732 1.00 0.00 H new ATOM 593 N PHE A 37 -5.123 -13.679 -2.082 1.00 0.00 N ATOM 594 CA PHE A 37 -4.712 -14.622 -3.132 1.00 0.00 C ATOM 595 C PHE A 37 -3.187 -14.755 -3.319 1.00 0.00 C ATOM 596 O PHE A 37 -2.709 -15.759 -3.854 1.00 0.00 O ATOM 597 CB PHE A 37 -5.384 -14.195 -4.448 1.00 0.00 C ATOM 598 CG PHE A 37 -5.212 -12.734 -4.850 1.00 0.00 C ATOM 599 CD1 PHE A 37 -3.971 -12.258 -5.326 1.00 0.00 C ATOM 600 CD2 PHE A 37 -6.310 -11.850 -4.780 1.00 0.00 C ATOM 601 CE1 PHE A 37 -3.825 -10.909 -5.702 1.00 0.00 C ATOM 602 CE2 PHE A 37 -6.169 -10.511 -5.191 1.00 0.00 C ATOM 603 CZ PHE A 37 -4.926 -10.039 -5.646 1.00 0.00 C ATOM 0 H PHE A 37 -5.533 -12.826 -2.462 1.00 0.00 H new ATOM 0 HA PHE A 37 -5.037 -15.614 -2.819 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -4.992 -14.819 -5.251 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -6.451 -14.406 -4.372 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -3.130 -12.931 -5.402 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -7.262 -12.202 -4.410 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -2.865 -10.543 -6.034 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -7.018 -9.845 -5.157 1.00 0.00 H new ATOM 0 HZ PHE A 37 -4.818 -9.009 -5.952 1.00 0.00 H new ATOM 613 N LEU A 38 -2.429 -13.735 -2.908 1.00 0.00 N ATOM 614 CA LEU A 38 -0.967 -13.636 -3.020 1.00 0.00 C ATOM 615 C LEU A 38 -0.225 -14.428 -1.911 1.00 0.00 C ATOM 616 O LEU A 38 -0.846 -15.134 -1.116 1.00 0.00 O ATOM 617 CB LEU A 38 -0.615 -12.129 -3.091 1.00 0.00 C ATOM 618 CG LEU A 38 -0.279 -11.398 -1.769 1.00 0.00 C ATOM 619 CD1 LEU A 38 -0.355 -9.880 -1.988 1.00 0.00 C ATOM 620 CD2 LEU A 38 -1.074 -11.824 -0.526 1.00 0.00 C ATOM 0 H LEU A 38 -2.837 -12.912 -2.465 1.00 0.00 H new ATOM 0 HA LEU A 38 -0.613 -14.119 -3.931 1.00 0.00 H new ATOM 0 HB2 LEU A 38 0.238 -12.017 -3.761 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -1.455 -11.611 -3.555 1.00 0.00 H new ATOM 0 HG LEU A 38 0.737 -11.708 -1.526 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -0.118 -9.366 -1.057 1.00 0.00 H new ATOM 0 HD12 LEU A 38 0.361 -9.587 -2.756 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -1.361 -9.608 -2.307 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -0.746 -11.239 0.334 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -2.137 -11.653 -0.697 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -0.904 -12.883 -0.331 1.00 0.00 H new ATOM 632 N ASP A 39 1.104 -14.298 -1.830 1.00 0.00 N ATOM 633 CA ASP A 39 1.916 -14.849 -0.731 1.00 0.00 C ATOM 634 C ASP A 39 2.354 -13.775 0.281 1.00 0.00 C ATOM 635 O ASP A 39 2.452 -12.589 -0.050 1.00 0.00 O ATOM 636 CB ASP A 39 3.159 -15.532 -1.321 1.00 0.00 C ATOM 637 CG ASP A 39 2.821 -16.902 -1.930 1.00 0.00 C ATOM 638 OD1 ASP A 39 2.566 -17.857 -1.160 1.00 0.00 O ATOM 639 OD2 ASP A 39 2.840 -17.041 -3.178 1.00 0.00 O ATOM 0 H ASP A 39 1.655 -13.803 -2.531 1.00 0.00 H new ATOM 0 HA ASP A 39 1.296 -15.565 -0.191 1.00 0.00 H new ATOM 0 HB2 ASP A 39 3.597 -14.892 -2.087 1.00 0.00 H new ATOM 0 HB3 ASP A 39 3.910 -15.656 -0.541 1.00 0.00 H new ATOM 644 N ARG A 40 2.716 -14.189 1.508 1.00 0.00 N ATOM 645 CA ARG A 40 3.315 -13.281 2.507 1.00 0.00 C ATOM 646 C ARG A 40 4.585 -12.574 2.007 1.00 0.00 C ATOM 647 O ARG A 40 4.892 -11.490 2.486 1.00 0.00 O ATOM 648 CB ARG A 40 3.582 -13.981 3.854 1.00 0.00 C ATOM 649 CG ARG A 40 2.450 -13.836 4.888 1.00 0.00 C ATOM 650 CD ARG A 40 1.232 -14.739 4.629 1.00 0.00 C ATOM 651 NE ARG A 40 0.781 -15.382 5.883 1.00 0.00 N ATOM 652 CZ ARG A 40 -0.033 -16.417 6.006 1.00 0.00 C ATOM 653 NH1 ARG A 40 -0.664 -16.928 4.987 1.00 0.00 N ATOM 654 NH2 ARG A 40 -0.223 -16.968 7.172 1.00 0.00 N ATOM 0 H ARG A 40 2.604 -15.149 1.834 1.00 0.00 H new ATOM 0 HA ARG A 40 2.562 -12.509 2.669 1.00 0.00 H new ATOM 0 HB2 ARG A 40 3.754 -15.041 3.669 1.00 0.00 H new ATOM 0 HB3 ARG A 40 4.500 -13.579 4.282 1.00 0.00 H new ATOM 0 HG2 ARG A 40 2.848 -14.059 5.878 1.00 0.00 H new ATOM 0 HG3 ARG A 40 2.120 -12.797 4.904 1.00 0.00 H new ATOM 0 HD2 ARG A 40 0.420 -14.149 4.204 1.00 0.00 H new ATOM 0 HD3 ARG A 40 1.489 -15.503 3.895 1.00 0.00 H new ATOM 0 HE ARG A 40 1.138 -14.982 6.751 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -0.538 -16.529 4.057 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -1.284 -17.727 5.120 1.00 0.00 H new ATOM 0 HH21 ARG A 40 0.257 -16.601 7.994 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -0.852 -17.766 7.263 1.00 0.00 H new ATOM 668 N ASP A 41 5.288 -13.134 1.021 1.00 0.00 N ATOM 669 CA ASP A 41 6.405 -12.469 0.331 1.00 0.00 C ATOM 670 C ASP A 41 5.988 -11.159 -0.353 1.00 0.00 C ATOM 671 O ASP A 41 6.660 -10.136 -0.196 1.00 0.00 O ATOM 672 CB ASP A 41 7.002 -13.409 -0.731 1.00 0.00 C ATOM 673 CG ASP A 41 8.244 -14.149 -0.211 1.00 0.00 C ATOM 674 OD1 ASP A 41 9.256 -13.483 0.120 1.00 0.00 O ATOM 675 OD2 ASP A 41 8.229 -15.402 -0.158 1.00 0.00 O ATOM 0 H ASP A 41 5.099 -14.073 0.672 1.00 0.00 H new ATOM 0 HA ASP A 41 7.143 -12.228 1.096 1.00 0.00 H new ATOM 0 HB2 ASP A 41 6.249 -14.135 -1.037 1.00 0.00 H new ATOM 0 HB3 ASP A 41 7.268 -12.833 -1.617 1.00 0.00 H new ATOM 680 N ALA A 42 4.868 -11.167 -1.088 1.00 0.00 N ATOM 681 CA ALA A 42 4.316 -9.938 -1.644 1.00 0.00 C ATOM 682 C ALA A 42 3.734 -9.060 -0.532 1.00 0.00 C ATOM 683 O ALA A 42 4.029 -7.873 -0.541 1.00 0.00 O ATOM 684 CB ALA A 42 3.322 -10.245 -2.767 1.00 0.00 C ATOM 0 H ALA A 42 4.334 -12.008 -1.307 1.00 0.00 H new ATOM 0 HA ALA A 42 5.117 -9.359 -2.104 1.00 0.00 H new ATOM 0 HB1 ALA A 42 2.924 -9.312 -3.166 1.00 0.00 H new ATOM 0 HB2 ALA A 42 3.829 -10.792 -3.562 1.00 0.00 H new ATOM 0 HB3 ALA A 42 2.505 -10.850 -2.374 1.00 0.00 H new ATOM 690 N ILE A 43 3.016 -9.607 0.466 1.00 0.00 N ATOM 691 CA ILE A 43 2.558 -8.814 1.631 1.00 0.00 C ATOM 692 C ILE A 43 3.699 -8.129 2.384 1.00 0.00 C ATOM 693 O ILE A 43 3.479 -7.031 2.867 1.00 0.00 O ATOM 694 CB ILE A 43 1.656 -9.607 2.606 1.00 0.00 C ATOM 695 CG1 ILE A 43 0.299 -9.943 1.968 1.00 0.00 C ATOM 696 CG2 ILE A 43 1.414 -8.914 3.961 1.00 0.00 C ATOM 697 CD1 ILE A 43 -0.575 -8.738 1.583 1.00 0.00 C ATOM 0 H ILE A 43 2.740 -10.588 0.493 1.00 0.00 H new ATOM 0 HA ILE A 43 1.941 -8.030 1.191 1.00 0.00 H new ATOM 0 HB ILE A 43 2.217 -10.519 2.810 1.00 0.00 H new ATOM 0 HG12 ILE A 43 0.477 -10.540 1.073 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -0.263 -10.569 2.662 1.00 0.00 H new ATOM 0 HG21 ILE A 43 0.772 -9.540 4.580 1.00 0.00 H new ATOM 0 HG22 ILE A 43 2.367 -8.760 4.466 1.00 0.00 H new ATOM 0 HG23 ILE A 43 0.931 -7.951 3.796 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -1.507 -9.091 1.142 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -0.795 -8.149 2.473 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -0.043 -8.119 0.860 1.00 0.00 H new ATOM 709 N GLU A 44 4.910 -8.673 2.476 1.00 0.00 N ATOM 710 CA GLU A 44 6.021 -7.957 3.123 1.00 0.00 C ATOM 711 C GLU A 44 6.358 -6.650 2.389 1.00 0.00 C ATOM 712 O GLU A 44 6.388 -5.587 3.011 1.00 0.00 O ATOM 713 CB GLU A 44 7.257 -8.867 3.247 1.00 0.00 C ATOM 714 CG GLU A 44 7.187 -9.772 4.488 1.00 0.00 C ATOM 715 CD GLU A 44 7.663 -9.062 5.779 1.00 0.00 C ATOM 716 OE1 GLU A 44 7.276 -7.898 6.047 1.00 0.00 O ATOM 717 OE2 GLU A 44 8.431 -9.678 6.559 1.00 0.00 O ATOM 0 H GLU A 44 5.152 -9.597 2.117 1.00 0.00 H new ATOM 0 HA GLU A 44 5.700 -7.684 4.128 1.00 0.00 H new ATOM 0 HB2 GLU A 44 7.343 -9.485 2.353 1.00 0.00 H new ATOM 0 HB3 GLU A 44 8.156 -8.252 3.297 1.00 0.00 H new ATOM 0 HG2 GLU A 44 6.161 -10.114 4.625 1.00 0.00 H new ATOM 0 HG3 GLU A 44 7.799 -10.658 4.320 1.00 0.00 H new ATOM 724 N ALA A 45 6.529 -6.688 1.063 1.00 0.00 N ATOM 725 CA ALA A 45 6.731 -5.479 0.263 1.00 0.00 C ATOM 726 C ALA A 45 5.470 -4.596 0.197 1.00 0.00 C ATOM 727 O ALA A 45 5.577 -3.379 0.325 1.00 0.00 O ATOM 728 CB ALA A 45 7.216 -5.885 -1.132 1.00 0.00 C ATOM 0 H ALA A 45 6.531 -7.551 0.519 1.00 0.00 H new ATOM 0 HA ALA A 45 7.490 -4.864 0.746 1.00 0.00 H new ATOM 0 HB1 ALA A 45 7.370 -4.992 -1.738 1.00 0.00 H new ATOM 0 HB2 ALA A 45 8.155 -6.432 -1.046 1.00 0.00 H new ATOM 0 HB3 ALA A 45 6.468 -6.521 -1.606 1.00 0.00 H new ATOM 734 N LEU A 46 4.282 -5.191 0.054 1.00 0.00 N ATOM 735 CA LEU A 46 2.989 -4.508 -0.038 1.00 0.00 C ATOM 736 C LEU A 46 2.659 -3.775 1.261 1.00 0.00 C ATOM 737 O LEU A 46 2.395 -2.582 1.230 1.00 0.00 O ATOM 738 CB LEU A 46 1.893 -5.541 -0.368 1.00 0.00 C ATOM 739 CG LEU A 46 0.637 -4.961 -1.036 1.00 0.00 C ATOM 740 CD1 LEU A 46 0.795 -4.993 -2.560 1.00 0.00 C ATOM 741 CD2 LEU A 46 -0.581 -5.800 -0.644 1.00 0.00 C ATOM 0 H LEU A 46 4.192 -6.205 -0.003 1.00 0.00 H new ATOM 0 HA LEU A 46 3.039 -3.763 -0.832 1.00 0.00 H new ATOM 0 HB2 LEU A 46 2.317 -6.302 -1.023 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.598 -6.043 0.554 1.00 0.00 H new ATOM 0 HG LEU A 46 0.501 -3.931 -0.706 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -0.099 -4.580 -3.027 1.00 0.00 H new ATOM 0 HD12 LEU A 46 1.662 -4.399 -2.848 1.00 0.00 H new ATOM 0 HD13 LEU A 46 0.934 -6.023 -2.890 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -1.473 -5.390 -1.117 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -0.436 -6.829 -0.974 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -0.703 -5.780 0.439 1.00 0.00 H new ATOM 753 N CYS A 47 2.750 -4.456 2.405 1.00 0.00 N ATOM 754 CA CYS A 47 2.646 -3.865 3.732 1.00 0.00 C ATOM 755 C CYS A 47 3.709 -2.785 3.914 1.00 0.00 C ATOM 756 O CYS A 47 3.342 -1.695 4.319 1.00 0.00 O ATOM 757 CB CYS A 47 2.734 -4.952 4.816 1.00 0.00 C ATOM 758 SG CYS A 47 2.585 -4.218 6.476 1.00 0.00 S ATOM 0 H CYS A 47 2.903 -5.464 2.430 1.00 0.00 H new ATOM 0 HA CYS A 47 1.672 -3.387 3.835 1.00 0.00 H new ATOM 0 HB2 CYS A 47 1.944 -5.687 4.666 1.00 0.00 H new ATOM 0 HB3 CYS A 47 3.683 -5.482 4.731 1.00 0.00 H new ATOM 0 HG CYS A 47 2.660 -5.156 7.373 1.00 0.00 H new ATOM 764 N ARG A 48 4.984 -2.997 3.545 1.00 0.00 N ATOM 765 CA ARG A 48 6.018 -1.946 3.664 1.00 0.00 C ATOM 766 C ARG A 48 5.673 -0.699 2.844 1.00 0.00 C ATOM 767 O ARG A 48 5.709 0.407 3.383 1.00 0.00 O ATOM 768 CB ARG A 48 7.417 -2.514 3.330 1.00 0.00 C ATOM 769 CG ARG A 48 8.578 -1.612 3.800 1.00 0.00 C ATOM 770 CD ARG A 48 8.995 -0.480 2.840 1.00 0.00 C ATOM 771 NE ARG A 48 10.078 -0.887 1.915 1.00 0.00 N ATOM 772 CZ ARG A 48 10.719 -0.118 1.045 1.00 0.00 C ATOM 773 NH1 ARG A 48 10.402 1.121 0.814 1.00 0.00 N ATOM 774 NH2 ARG A 48 11.717 -0.575 0.349 1.00 0.00 N ATOM 0 H ARG A 48 5.325 -3.879 3.164 1.00 0.00 H new ATOM 0 HA ARG A 48 6.042 -1.617 4.703 1.00 0.00 H new ATOM 0 HB2 ARG A 48 7.521 -3.496 3.792 1.00 0.00 H new ATOM 0 HB3 ARG A 48 7.494 -2.659 2.252 1.00 0.00 H new ATOM 0 HG2 ARG A 48 8.300 -1.166 4.755 1.00 0.00 H new ATOM 0 HG3 ARG A 48 9.448 -2.242 3.984 1.00 0.00 H new ATOM 0 HD2 ARG A 48 8.128 -0.162 2.261 1.00 0.00 H new ATOM 0 HD3 ARG A 48 9.323 0.382 3.421 1.00 0.00 H new ATOM 0 HE ARG A 48 10.362 -1.866 1.951 1.00 0.00 H new ATOM 0 HH11 ARG A 48 9.623 1.550 1.314 1.00 0.00 H new ATOM 0 HH12 ARG A 48 10.932 1.664 0.133 1.00 0.00 H new ATOM 0 HH21 ARG A 48 12.021 -1.542 0.467 1.00 0.00 H new ATOM 0 HH22 ARG A 48 12.197 0.033 -0.315 1.00 0.00 H new ATOM 788 N ARG A 49 5.310 -0.852 1.564 1.00 0.00 N ATOM 789 CA ARG A 49 4.945 0.268 0.676 1.00 0.00 C ATOM 790 C ARG A 49 3.643 0.946 1.119 1.00 0.00 C ATOM 791 O ARG A 49 3.629 2.153 1.317 1.00 0.00 O ATOM 792 CB ARG A 49 4.877 -0.200 -0.795 1.00 0.00 C ATOM 793 CG ARG A 49 6.207 -0.631 -1.456 1.00 0.00 C ATOM 794 CD ARG A 49 7.477 0.117 -1.022 1.00 0.00 C ATOM 795 NE ARG A 49 8.645 -0.251 -1.854 1.00 0.00 N ATOM 796 CZ ARG A 49 9.330 -1.382 -1.844 1.00 0.00 C ATOM 797 NH1 ARG A 49 9.004 -2.392 -1.087 1.00 0.00 N ATOM 798 NH2 ARG A 49 10.386 -1.509 -2.588 1.00 0.00 N ATOM 0 H ARG A 49 5.260 -1.763 1.108 1.00 0.00 H new ATOM 0 HA ARG A 49 5.729 1.021 0.750 1.00 0.00 H new ATOM 0 HB2 ARG A 49 4.183 -1.038 -0.852 1.00 0.00 H new ATOM 0 HB3 ARG A 49 4.450 0.608 -1.388 1.00 0.00 H new ATOM 0 HG2 ARG A 49 6.355 -1.693 -1.258 1.00 0.00 H new ATOM 0 HG3 ARG A 49 6.101 -0.520 -2.535 1.00 0.00 H new ATOM 0 HD2 ARG A 49 7.307 1.191 -1.090 1.00 0.00 H new ATOM 0 HD3 ARG A 49 7.691 -0.106 0.023 1.00 0.00 H new ATOM 0 HE ARG A 49 8.961 0.456 -2.518 1.00 0.00 H new ATOM 0 HH11 ARG A 49 8.193 -2.327 -0.472 1.00 0.00 H new ATOM 0 HH12 ARG A 49 9.560 -3.247 -1.110 1.00 0.00 H new ATOM 0 HH21 ARG A 49 10.688 -0.736 -3.181 1.00 0.00 H new ATOM 0 HH22 ARG A 49 10.914 -2.382 -2.580 1.00 0.00 H new ATOM 812 N LEU A 50 2.568 0.200 1.360 1.00 0.00 N ATOM 813 CA LEU A 50 1.290 0.749 1.836 1.00 0.00 C ATOM 814 C LEU A 50 1.373 1.327 3.267 1.00 0.00 C ATOM 815 O LEU A 50 0.709 2.314 3.577 1.00 0.00 O ATOM 816 CB LEU A 50 0.204 -0.331 1.733 1.00 0.00 C ATOM 817 CG LEU A 50 -0.130 -0.843 0.317 1.00 0.00 C ATOM 818 CD1 LEU A 50 -1.169 -1.948 0.463 1.00 0.00 C ATOM 819 CD2 LEU A 50 -0.701 0.241 -0.589 1.00 0.00 C ATOM 0 H LEU A 50 2.554 -0.812 1.231 1.00 0.00 H new ATOM 0 HA LEU A 50 1.032 1.592 1.195 1.00 0.00 H new ATOM 0 HB2 LEU A 50 0.512 -1.183 2.339 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -0.710 0.062 2.177 1.00 0.00 H new ATOM 0 HG LEU A 50 0.794 -1.193 -0.144 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -1.430 -2.335 -0.522 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.760 -2.754 1.073 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -2.062 -1.547 0.943 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -0.916 -0.181 -1.571 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -1.620 0.632 -0.153 1.00 0.00 H new ATOM 0 HD23 LEU A 50 0.024 1.048 -0.692 1.00 0.00 H new ATOM 831 N ASN A 51 2.229 0.784 4.136 1.00 0.00 N ATOM 832 CA ASN A 51 2.585 1.403 5.415 1.00 0.00 C ATOM 833 C ASN A 51 3.336 2.719 5.197 1.00 0.00 C ATOM 834 O ASN A 51 3.061 3.674 5.908 1.00 0.00 O ATOM 835 CB ASN A 51 3.417 0.448 6.288 1.00 0.00 C ATOM 836 CG ASN A 51 3.865 1.096 7.589 1.00 0.00 C ATOM 837 OD1 ASN A 51 3.162 1.089 8.587 1.00 0.00 O ATOM 838 ND2 ASN A 51 5.041 1.687 7.611 1.00 0.00 N ATOM 0 H ASN A 51 2.699 -0.106 3.970 1.00 0.00 H new ATOM 0 HA ASN A 51 1.656 1.619 5.943 1.00 0.00 H new ATOM 0 HB2 ASN A 51 2.828 -0.442 6.512 1.00 0.00 H new ATOM 0 HB3 ASN A 51 4.293 0.118 5.729 1.00 0.00 H new ATOM 0 HD21 ASN A 51 5.368 2.141 8.464 1.00 0.00 H new ATOM 0 HD22 ASN A 51 5.626 1.691 6.775 1.00 0.00 H new ATOM 845 N THR A 52 4.238 2.813 4.217 1.00 0.00 N ATOM 846 CA THR A 52 4.859 4.089 3.814 1.00 0.00 C ATOM 847 C THR A 52 3.814 5.129 3.398 1.00 0.00 C ATOM 848 O THR A 52 3.954 6.297 3.756 1.00 0.00 O ATOM 849 CB THR A 52 5.941 3.856 2.742 1.00 0.00 C ATOM 850 OG1 THR A 52 7.163 3.649 3.415 1.00 0.00 O ATOM 851 CG2 THR A 52 6.178 5.008 1.763 1.00 0.00 C ATOM 0 H THR A 52 4.562 2.010 3.677 1.00 0.00 H new ATOM 0 HA THR A 52 5.362 4.512 4.684 1.00 0.00 H new ATOM 0 HB THR A 52 5.586 3.013 2.149 1.00 0.00 H new ATOM 0 HG1 THR A 52 7.875 3.495 2.760 1.00 0.00 H new ATOM 0 HG21 THR A 52 6.960 4.730 1.056 1.00 0.00 H new ATOM 0 HG22 THR A 52 5.257 5.220 1.220 1.00 0.00 H new ATOM 0 HG23 THR A 52 6.486 5.896 2.314 1.00 0.00 H new ATOM 859 N LEU A 53 2.729 4.722 2.733 1.00 0.00 N ATOM 860 CA LEU A 53 1.597 5.602 2.410 1.00 0.00 C ATOM 861 C LEU A 53 0.858 6.066 3.678 1.00 0.00 C ATOM 862 O LEU A 53 0.599 7.260 3.827 1.00 0.00 O ATOM 863 CB LEU A 53 0.658 4.879 1.420 1.00 0.00 C ATOM 864 CG LEU A 53 1.097 4.891 -0.058 1.00 0.00 C ATOM 865 CD1 LEU A 53 2.597 4.936 -0.346 1.00 0.00 C ATOM 866 CD2 LEU A 53 0.551 3.683 -0.812 1.00 0.00 C ATOM 0 H LEU A 53 2.608 3.765 2.400 1.00 0.00 H new ATOM 0 HA LEU A 53 1.973 6.508 1.934 1.00 0.00 H new ATOM 0 HB2 LEU A 53 0.554 3.842 1.739 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -0.330 5.334 1.489 1.00 0.00 H new ATOM 0 HG LEU A 53 0.680 5.839 -0.397 1.00 0.00 H new ATOM 0 HD11 LEU A 53 2.761 4.940 -1.424 1.00 0.00 H new ATOM 0 HD12 LEU A 53 3.024 5.839 0.089 1.00 0.00 H new ATOM 0 HD13 LEU A 53 3.078 4.061 0.091 1.00 0.00 H new ATOM 0 HD21 LEU A 53 0.880 3.723 -1.850 1.00 0.00 H new ATOM 0 HD22 LEU A 53 0.921 2.768 -0.350 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -0.538 3.693 -0.776 1.00 0.00 H new ATOM 878 N ASN A 54 0.598 5.164 4.631 1.00 0.00 N ATOM 879 CA ASN A 54 0.031 5.517 5.941 1.00 0.00 C ATOM 880 C ASN A 54 0.969 6.435 6.756 1.00 0.00 C ATOM 881 O ASN A 54 0.533 7.440 7.312 1.00 0.00 O ATOM 882 CB ASN A 54 -0.295 4.232 6.727 1.00 0.00 C ATOM 883 CG ASN A 54 -1.326 3.344 6.054 1.00 0.00 C ATOM 884 OD1 ASN A 54 -2.183 3.784 5.304 1.00 0.00 O ATOM 885 ND2 ASN A 54 -1.295 2.062 6.325 1.00 0.00 N ATOM 0 H ASN A 54 0.775 4.166 4.517 1.00 0.00 H new ATOM 0 HA ASN A 54 -0.886 6.080 5.769 1.00 0.00 H new ATOM 0 HB2 ASN A 54 0.623 3.662 6.870 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -0.657 4.506 7.718 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -1.985 1.436 5.910 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -0.581 1.690 6.951 1.00 0.00 H new ATOM 892 N LYS A 55 2.272 6.140 6.793 1.00 0.00 N ATOM 893 CA LYS A 55 3.308 6.958 7.439 1.00 0.00 C ATOM 894 C LYS A 55 3.392 8.351 6.818 1.00 0.00 C ATOM 895 O LYS A 55 3.495 9.323 7.553 1.00 0.00 O ATOM 896 CB LYS A 55 4.650 6.196 7.401 1.00 0.00 C ATOM 897 CG LYS A 55 5.854 7.013 7.916 1.00 0.00 C ATOM 898 CD LYS A 55 6.665 7.681 6.788 1.00 0.00 C ATOM 899 CE LYS A 55 7.626 6.676 6.132 1.00 0.00 C ATOM 900 NZ LYS A 55 8.344 7.277 4.976 1.00 0.00 N ATOM 0 H LYS A 55 2.649 5.297 6.360 1.00 0.00 H new ATOM 0 HA LYS A 55 3.045 7.124 8.484 1.00 0.00 H new ATOM 0 HB2 LYS A 55 4.558 5.289 7.999 1.00 0.00 H new ATOM 0 HB3 LYS A 55 4.849 5.883 6.376 1.00 0.00 H new ATOM 0 HG2 LYS A 55 5.496 7.782 8.601 1.00 0.00 H new ATOM 0 HG3 LYS A 55 6.511 6.358 8.487 1.00 0.00 H new ATOM 0 HD2 LYS A 55 5.986 8.084 6.037 1.00 0.00 H new ATOM 0 HD3 LYS A 55 7.231 8.521 7.190 1.00 0.00 H new ATOM 0 HE2 LYS A 55 8.350 6.329 6.870 1.00 0.00 H new ATOM 0 HE3 LYS A 55 7.067 5.802 5.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 8.983 6.570 4.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 7.654 7.585 4.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 8.897 8.096 5.299 1.00 0.00 H new ATOM 914 N CYS A 56 3.313 8.474 5.494 1.00 0.00 N ATOM 915 CA CYS A 56 3.306 9.768 4.810 1.00 0.00 C ATOM 916 C CYS A 56 2.000 10.551 5.075 1.00 0.00 C ATOM 917 O CYS A 56 2.029 11.771 5.250 1.00 0.00 O ATOM 918 CB CYS A 56 3.555 9.512 3.319 1.00 0.00 C ATOM 919 SG CYS A 56 4.100 11.046 2.506 1.00 0.00 S ATOM 0 H CYS A 56 3.252 7.676 4.862 1.00 0.00 H new ATOM 0 HA CYS A 56 4.099 10.405 5.201 1.00 0.00 H new ATOM 0 HB2 CYS A 56 4.312 8.737 3.196 1.00 0.00 H new ATOM 0 HB3 CYS A 56 2.643 9.145 2.847 1.00 0.00 H new ATOM 0 HG CYS A 56 4.310 10.817 1.244 1.00 0.00 H new ATOM 925 N ALA A 57 0.863 9.851 5.194 1.00 0.00 N ATOM 926 CA ALA A 57 -0.424 10.420 5.605 1.00 0.00 C ATOM 927 C ALA A 57 -0.417 11.000 7.036 1.00 0.00 C ATOM 928 O ALA A 57 -0.986 12.070 7.267 1.00 0.00 O ATOM 929 CB ALA A 57 -1.503 9.336 5.455 1.00 0.00 C ATOM 0 H ALA A 57 0.814 8.850 5.002 1.00 0.00 H new ATOM 0 HA ALA A 57 -0.637 11.269 4.956 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -2.469 9.740 5.756 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -1.553 9.014 4.415 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -1.253 8.484 6.087 1.00 0.00 H new ATOM 935 N VAL A 58 0.257 10.333 7.982 1.00 0.00 N ATOM 936 CA VAL A 58 0.337 10.724 9.407 1.00 0.00 C ATOM 937 C VAL A 58 1.791 10.786 9.909 1.00 0.00 C ATOM 938 O VAL A 58 2.172 10.146 10.892 1.00 0.00 O ATOM 939 CB VAL A 58 -0.611 9.888 10.306 1.00 0.00 C ATOM 940 CG1 VAL A 58 -2.074 10.282 10.057 1.00 0.00 C ATOM 941 CG2 VAL A 58 -0.511 8.367 10.123 1.00 0.00 C ATOM 0 H VAL A 58 0.779 9.481 7.777 1.00 0.00 H new ATOM 0 HA VAL A 58 -0.037 11.745 9.484 1.00 0.00 H new ATOM 0 HB VAL A 58 -0.285 10.118 11.320 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -2.725 9.686 10.696 1.00 0.00 H new ATOM 0 HG12 VAL A 58 -2.210 11.339 10.286 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -2.327 10.101 9.012 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -1.213 7.873 10.795 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -0.752 8.108 9.092 1.00 0.00 H new ATOM 0 HG23 VAL A 58 0.503 8.039 10.352 1.00 0.00 H new ATOM 951 N MET A 59 2.618 11.571 9.205 1.00 0.00 N ATOM 952 CA MET A 59 4.053 11.801 9.467 1.00 0.00 C ATOM 953 C MET A 59 4.331 12.671 10.720 1.00 0.00 C ATOM 954 O MET A 59 4.880 13.775 10.633 1.00 0.00 O ATOM 955 CB MET A 59 4.749 12.348 8.202 1.00 0.00 C ATOM 956 CG MET A 59 4.105 13.622 7.636 1.00 0.00 C ATOM 957 SD MET A 59 5.281 14.793 6.901 1.00 0.00 S ATOM 958 CE MET A 59 4.210 16.253 6.832 1.00 0.00 C ATOM 0 H MET A 59 2.290 12.093 8.392 1.00 0.00 H new ATOM 0 HA MET A 59 4.489 10.831 9.708 1.00 0.00 H new ATOM 0 HB2 MET A 59 5.794 12.554 8.435 1.00 0.00 H new ATOM 0 HB3 MET A 59 4.740 11.576 7.432 1.00 0.00 H new ATOM 0 HG2 MET A 59 3.372 13.339 6.880 1.00 0.00 H new ATOM 0 HG3 MET A 59 3.561 14.125 8.435 1.00 0.00 H new ATOM 0 HE1 MET A 59 4.762 17.089 6.403 1.00 0.00 H new ATOM 0 HE2 MET A 59 3.340 16.037 6.212 1.00 0.00 H new ATOM 0 HE3 MET A 59 3.883 16.512 7.839 1.00 0.00 H new ATOM 968 N LYS A 60 3.912 12.189 11.897 1.00 0.00 N ATOM 969 CA LYS A 60 4.135 12.820 13.214 1.00 0.00 C ATOM 970 C LYS A 60 5.619 13.094 13.524 1.00 0.00 C ATOM 971 O LYS A 60 5.907 14.150 14.133 1.00 0.00 O ATOM 972 CB LYS A 60 3.472 11.964 14.315 1.00 0.00 C ATOM 973 CG LYS A 60 2.338 12.736 15.015 1.00 0.00 C ATOM 974 CD LYS A 60 1.520 11.839 15.958 1.00 0.00 C ATOM 975 CE LYS A 60 2.295 11.409 17.216 1.00 0.00 C ATOM 976 NZ LYS A 60 1.977 12.267 18.389 1.00 0.00 N ATOM 0 H LYS A 60 3.388 11.316 11.966 1.00 0.00 H new ATOM 0 HA LYS A 60 3.666 13.804 13.186 1.00 0.00 H new ATOM 0 HB2 LYS A 60 3.075 11.048 13.877 1.00 0.00 H new ATOM 0 HB3 LYS A 60 4.221 11.668 15.049 1.00 0.00 H new ATOM 0 HG2 LYS A 60 2.761 13.565 15.582 1.00 0.00 H new ATOM 0 HG3 LYS A 60 1.677 13.168 14.263 1.00 0.00 H new ATOM 0 HD2 LYS A 60 0.617 12.370 16.260 1.00 0.00 H new ATOM 0 HD3 LYS A 60 1.200 10.949 15.415 1.00 0.00 H new ATOM 0 HE2 LYS A 60 2.057 10.372 17.451 1.00 0.00 H new ATOM 0 HE3 LYS A 60 3.365 11.453 17.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 2.521 11.942 19.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 2.228 13.254 18.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 0.960 12.206 18.598 1.00 0.00 H new TER 990 LYS A 60