USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 282 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 28 HIS : no HE2:sc= -1.07! C(o=-1.3!,f=-7.7!) USER MOD Set 1.2: A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.3: A 39 TYR OH : rot 141:sc= -0.232 USER MOD Set 2.1: A 3 SER OG : rot 180:sc= 0.106 USER MOD Set 2.2: A 4 THR OG1 : rot -170:sc= -1.9! USER MOD Single : A 1 TRP N :NH3+ -173:sc= 0.413 (180deg=0.301) USER MOD Single : A 13 SER OG : rot 180:sc= 0.00903 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl -151:sc= -0.217 (180deg=-1.24) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 ASN : amide:sc= -0.751 X(o=-0.75,f=-1.1) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 -7.270 10.904 -6.481 1.00 0.00 N ATOM 2 CA TRP A 1 -8.381 11.185 -5.527 1.00 0.00 C ATOM 3 C TRP A 1 -8.021 10.668 -4.130 1.00 0.00 C ATOM 4 O TRP A 1 -8.859 10.582 -3.254 1.00 0.00 O ATOM 5 CB TRP A 1 -9.589 10.430 -6.091 1.00 0.00 C ATOM 6 CG TRP A 1 -9.453 8.969 -5.796 1.00 0.00 C ATOM 7 CD1 TRP A 1 -9.981 8.343 -4.719 1.00 0.00 C ATOM 8 CD2 TRP A 1 -8.754 7.946 -6.562 1.00 0.00 C ATOM 9 NE1 TRP A 1 -9.650 7.001 -4.776 1.00 0.00 N ATOM 10 CE2 TRP A 1 -8.897 6.707 -5.894 1.00 0.00 C ATOM 11 CE3 TRP A 1 -8.020 7.972 -7.759 1.00 0.00 C ATOM 12 CZ2 TRP A 1 -8.330 5.537 -6.395 1.00 0.00 C ATOM 13 CZ3 TRP A 1 -7.447 6.795 -8.268 1.00 0.00 C ATOM 14 CH2 TRP A 1 -7.604 5.579 -7.587 1.00 0.00 C ATOM 0 H1 TRP A 1 -7.472 11.361 -7.393 1.00 0.00 H new ATOM 0 H2 TRP A 1 -6.379 11.277 -6.096 1.00 0.00 H new ATOM 0 H3 TRP A 1 -7.183 9.877 -6.620 1.00 0.00 H new ATOM 0 HA TRP A 1 -8.582 12.252 -5.426 1.00 0.00 H new ATOM 0 HB2 TRP A 1 -10.509 10.816 -5.651 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -9.659 10.589 -7.167 1.00 0.00 H new ATOM 0 HD1 TRP A 1 -10.565 8.814 -3.942 1.00 0.00 H new ATOM 0 HE1 TRP A 1 -9.929 6.313 -4.077 1.00 0.00 H new ATOM 0 HE3 TRP A 1 -7.895 8.903 -8.292 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 -8.451 4.604 -5.865 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -6.883 6.826 -9.188 1.00 0.00 H new ATOM 0 HH2 TRP A 1 -7.164 4.676 -7.984 1.00 0.00 H new ATOM 27 N CYS A 2 -6.782 10.320 -3.919 1.00 0.00 N ATOM 28 CA CYS A 2 -6.374 9.807 -2.582 1.00 0.00 C ATOM 29 C CYS A 2 -5.069 10.479 -2.134 1.00 0.00 C ATOM 30 O CYS A 2 -4.769 11.590 -2.524 1.00 0.00 O ATOM 31 CB CYS A 2 -6.194 8.294 -2.777 1.00 0.00 C ATOM 32 SG CYS A 2 -4.563 7.927 -3.482 1.00 0.00 S ATOM 0 H CYS A 2 -6.036 10.369 -4.613 1.00 0.00 H new ATOM 0 HA CYS A 2 -7.108 10.022 -1.806 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.305 7.783 -1.820 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.974 7.912 -3.435 1.00 0.00 H new ATOM 37 N SER A 3 -4.293 9.817 -1.321 1.00 0.00 N ATOM 38 CA SER A 3 -3.014 10.427 -0.856 1.00 0.00 C ATOM 39 C SER A 3 -1.963 9.340 -0.604 1.00 0.00 C ATOM 40 O SER A 3 -1.003 9.211 -1.338 1.00 0.00 O ATOM 41 CB SER A 3 -3.368 11.141 0.447 1.00 0.00 C ATOM 42 OG SER A 3 -4.292 10.347 1.180 1.00 0.00 O ATOM 0 H SER A 3 -4.487 8.883 -0.959 1.00 0.00 H new ATOM 0 HA SER A 3 -2.591 11.108 -1.595 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.468 11.312 1.038 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.800 12.119 0.234 1.00 0.00 H new ATOM 0 HG SER A 3 -4.521 10.801 2.018 1.00 0.00 H new ATOM 48 N THR A 4 -2.134 8.565 0.432 1.00 0.00 N ATOM 49 CA THR A 4 -1.142 7.493 0.737 1.00 0.00 C ATOM 50 C THR A 4 -1.385 6.262 -0.140 1.00 0.00 C ATOM 51 O THR A 4 -1.668 5.186 0.351 1.00 0.00 O ATOM 52 CB THR A 4 -1.376 7.144 2.205 1.00 0.00 C ATOM 53 OG1 THR A 4 -2.625 7.677 2.627 1.00 0.00 O ATOM 54 CG2 THR A 4 -0.251 7.732 3.058 1.00 0.00 C ATOM 0 H THR A 4 -2.918 8.627 1.081 1.00 0.00 H new ATOM 0 HA THR A 4 -0.121 7.822 0.545 1.00 0.00 H new ATOM 0 HB THR A 4 -1.388 6.060 2.322 1.00 0.00 H new ATOM 0 HG1 THR A 4 -2.705 7.592 3.600 1.00 0.00 H new ATOM 0 HG21 THR A 4 -0.420 7.482 4.105 1.00 0.00 H new ATOM 0 HG22 THR A 4 0.704 7.318 2.736 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.235 8.816 2.942 1.00 0.00 H new ATOM 62 N CYS A 5 -1.271 6.407 -1.431 1.00 0.00 N ATOM 63 CA CYS A 5 -1.491 5.241 -2.334 1.00 0.00 C ATOM 64 C CYS A 5 -0.169 4.822 -2.983 1.00 0.00 C ATOM 65 O CYS A 5 0.627 5.650 -3.377 1.00 0.00 O ATOM 66 CB CYS A 5 -2.471 5.740 -3.396 1.00 0.00 C ATOM 67 SG CYS A 5 -4.042 6.179 -2.612 1.00 0.00 S ATOM 0 H CYS A 5 -1.035 7.281 -1.900 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.876 4.372 -1.800 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.055 6.606 -3.911 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.632 4.968 -4.149 1.00 0.00 H new ATOM 72 N LEU A 6 0.071 3.544 -3.099 1.00 0.00 N ATOM 73 CA LEU A 6 1.342 3.082 -3.726 1.00 0.00 C ATOM 74 C LEU A 6 1.137 2.850 -5.225 1.00 0.00 C ATOM 75 O LEU A 6 0.050 3.004 -5.745 1.00 0.00 O ATOM 76 CB LEU A 6 1.682 1.769 -3.019 1.00 0.00 C ATOM 77 CG LEU A 6 1.658 1.985 -1.504 1.00 0.00 C ATOM 78 CD1 LEU A 6 2.287 0.778 -0.805 1.00 0.00 C ATOM 79 CD2 LEU A 6 2.450 3.247 -1.154 1.00 0.00 C ATOM 0 H LEU A 6 -0.556 2.802 -2.788 1.00 0.00 H new ATOM 0 HA LEU A 6 2.142 3.815 -3.625 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.965 0.997 -3.298 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.666 1.419 -3.332 1.00 0.00 H new ATOM 0 HG LEU A 6 0.626 2.100 -1.171 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.270 0.932 0.274 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.722 -0.121 -1.052 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.318 0.661 -1.138 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.432 3.400 -0.075 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.481 3.133 -1.488 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.001 4.108 -1.650 1.00 0.00 H new ATOM 91 N ASP A 7 2.175 2.483 -5.923 1.00 0.00 N ATOM 92 CA ASP A 7 2.043 2.243 -7.388 1.00 0.00 C ATOM 93 C ASP A 7 1.978 0.739 -7.670 1.00 0.00 C ATOM 94 O ASP A 7 2.161 0.298 -8.787 1.00 0.00 O ATOM 95 CB ASP A 7 3.301 2.855 -8.004 1.00 0.00 C ATOM 96 CG ASP A 7 3.088 3.062 -9.504 1.00 0.00 C ATOM 97 OD1 ASP A 7 2.246 2.379 -10.063 1.00 0.00 O ATOM 98 OD2 ASP A 7 3.771 3.901 -10.069 1.00 0.00 O ATOM 0 H ASP A 7 3.110 2.339 -5.542 1.00 0.00 H new ATOM 0 HA ASP A 7 1.135 2.682 -7.801 1.00 0.00 H new ATOM 0 HB2 ASP A 7 3.527 3.807 -7.524 1.00 0.00 H new ATOM 0 HB3 ASP A 7 4.156 2.201 -7.835 1.00 0.00 H new ATOM 103 N LEU A 8 1.717 -0.050 -6.665 1.00 0.00 N ATOM 104 CA LEU A 8 1.640 -1.524 -6.876 1.00 0.00 C ATOM 105 C LEU A 8 0.325 -2.070 -6.323 1.00 0.00 C ATOM 106 O LEU A 8 -0.264 -1.515 -5.414 1.00 0.00 O ATOM 107 CB LEU A 8 2.831 -2.102 -6.111 1.00 0.00 C ATOM 108 CG LEU A 8 4.133 -1.595 -6.734 1.00 0.00 C ATOM 109 CD1 LEU A 8 5.320 -2.068 -5.894 1.00 0.00 C ATOM 110 CD2 LEU A 8 4.267 -2.148 -8.156 1.00 0.00 C ATOM 0 H LEU A 8 1.554 0.261 -5.707 1.00 0.00 H new ATOM 0 HA LEU A 8 1.672 -1.790 -7.932 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.779 -1.810 -5.062 1.00 0.00 H new ATOM 0 HB3 LEU A 8 2.802 -3.191 -6.140 1.00 0.00 H new ATOM 0 HG LEU A 8 4.119 -0.506 -6.765 1.00 0.00 H new ATOM 0 HD11 LEU A 8 6.247 -1.706 -6.338 1.00 0.00 H new ATOM 0 HD12 LEU A 8 5.227 -1.678 -4.881 1.00 0.00 H new ATOM 0 HD13 LEU A 8 5.333 -3.157 -5.863 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.194 -1.787 -8.601 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.280 -3.237 -8.123 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.422 -1.813 -8.758 1.00 0.00 H new ATOM 122 N ALA A 9 -0.139 -3.156 -6.870 1.00 0.00 N ATOM 123 CA ALA A 9 -1.416 -3.748 -6.392 1.00 0.00 C ATOM 124 C ALA A 9 -1.232 -4.341 -4.994 1.00 0.00 C ATOM 125 O ALA A 9 -0.137 -4.393 -4.470 1.00 0.00 O ATOM 126 CB ALA A 9 -1.735 -4.844 -7.405 1.00 0.00 C ATOM 0 H ALA A 9 0.314 -3.662 -7.631 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.217 -3.012 -6.318 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.667 -5.336 -7.127 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -1.838 -4.404 -8.397 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -0.928 -5.576 -7.415 1.00 0.00 H new ATOM 132 N CYS A 10 -2.294 -4.789 -4.386 1.00 0.00 N ATOM 133 CA CYS A 10 -2.175 -5.378 -3.024 1.00 0.00 C ATOM 134 C CYS A 10 -2.809 -6.771 -2.995 1.00 0.00 C ATOM 135 O CYS A 10 -3.215 -7.300 -4.010 1.00 0.00 O ATOM 136 CB CYS A 10 -2.933 -4.417 -2.108 1.00 0.00 C ATOM 137 SG CYS A 10 -4.685 -4.405 -2.561 1.00 0.00 S ATOM 0 H CYS A 10 -3.238 -4.773 -4.772 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.137 -5.498 -2.713 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.818 -4.722 -1.068 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.518 -3.413 -2.193 1.00 0.00 H new ATOM 142 N GLY A 11 -2.890 -7.371 -1.840 1.00 0.00 N ATOM 143 CA GLY A 11 -3.491 -8.732 -1.746 1.00 0.00 C ATOM 144 C GLY A 11 -2.665 -9.577 -0.776 1.00 0.00 C ATOM 145 O GLY A 11 -3.138 -10.547 -0.219 1.00 0.00 O ATOM 0 H GLY A 11 -2.566 -6.978 -0.956 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.523 -8.665 -1.401 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.513 -9.202 -2.729 1.00 0.00 H new ATOM 149 N ALA A 12 -1.430 -9.211 -0.569 1.00 0.00 N ATOM 150 CA ALA A 12 -0.565 -9.984 0.367 1.00 0.00 C ATOM 151 C ALA A 12 0.334 -9.028 1.156 1.00 0.00 C ATOM 152 O ALA A 12 0.905 -8.106 0.608 1.00 0.00 O ATOM 153 CB ALA A 12 0.273 -10.895 -0.529 1.00 0.00 C ATOM 0 H ALA A 12 -0.981 -8.408 -1.009 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.143 -10.553 1.095 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.939 -11.499 0.087 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.386 -11.549 -1.101 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.865 -10.288 -1.214 1.00 0.00 H new ATOM 159 N SER A 13 0.459 -9.237 2.437 1.00 0.00 N ATOM 160 CA SER A 13 1.316 -8.337 3.263 1.00 0.00 C ATOM 161 C SER A 13 2.658 -8.080 2.568 1.00 0.00 C ATOM 162 O SER A 13 3.184 -6.986 2.600 1.00 0.00 O ATOM 163 CB SER A 13 1.531 -9.094 4.572 1.00 0.00 C ATOM 164 OG SER A 13 0.271 -9.369 5.168 1.00 0.00 O ATOM 0 H SER A 13 0.005 -9.993 2.949 1.00 0.00 H new ATOM 0 HA SER A 13 0.854 -7.363 3.420 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.068 -10.024 4.384 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.146 -8.503 5.251 1.00 0.00 H new ATOM 0 HG SER A 13 0.406 -9.856 6.008 1.00 0.00 H new ATOM 170 N ARG A 14 3.218 -9.082 1.950 1.00 0.00 N ATOM 171 CA ARG A 14 4.531 -8.901 1.263 1.00 0.00 C ATOM 172 C ARG A 14 4.397 -7.946 0.072 1.00 0.00 C ATOM 173 O ARG A 14 5.172 -7.022 -0.083 1.00 0.00 O ATOM 174 CB ARG A 14 4.917 -10.301 0.786 1.00 0.00 C ATOM 175 CG ARG A 14 6.113 -10.211 -0.166 1.00 0.00 C ATOM 176 CD ARG A 14 7.322 -9.641 0.578 1.00 0.00 C ATOM 177 NE ARG A 14 7.831 -10.767 1.411 1.00 0.00 N ATOM 178 CZ ARG A 14 8.793 -10.563 2.271 1.00 0.00 C ATOM 179 NH1 ARG A 14 9.306 -9.369 2.411 1.00 0.00 N ATOM 180 NH2 ARG A 14 9.242 -11.554 2.993 1.00 0.00 N ATOM 0 H ARG A 14 2.824 -10.021 1.890 1.00 0.00 H new ATOM 0 HA ARG A 14 5.281 -8.466 1.924 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.166 -10.931 1.640 1.00 0.00 H new ATOM 0 HB3 ARG A 14 4.072 -10.769 0.281 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.350 -11.198 -0.562 1.00 0.00 H new ATOM 0 HG3 ARG A 14 5.866 -9.577 -1.017 1.00 0.00 H new ATOM 0 HD2 ARG A 14 8.084 -9.290 -0.118 1.00 0.00 H new ATOM 0 HD3 ARG A 14 7.039 -8.789 1.197 1.00 0.00 H new ATOM 0 HE ARG A 14 7.428 -11.698 1.310 1.00 0.00 H new ATOM 0 HH11 ARG A 14 8.955 -8.594 1.848 1.00 0.00 H new ATOM 0 HH12 ARG A 14 10.057 -9.212 3.083 1.00 0.00 H new ATOM 0 HH21 ARG A 14 8.842 -12.486 2.885 1.00 0.00 H new ATOM 0 HH22 ARG A 14 9.993 -11.396 3.665 1.00 0.00 H new ATOM 194 N GLU A 15 3.430 -8.165 -0.775 1.00 0.00 N ATOM 195 CA GLU A 15 3.259 -7.275 -1.958 1.00 0.00 C ATOM 196 C GLU A 15 3.173 -5.808 -1.525 1.00 0.00 C ATOM 197 O GLU A 15 3.782 -4.945 -2.122 1.00 0.00 O ATOM 198 CB GLU A 15 1.951 -7.729 -2.602 1.00 0.00 C ATOM 199 CG GLU A 15 1.585 -6.775 -3.737 1.00 0.00 C ATOM 200 CD GLU A 15 2.347 -7.170 -5.004 1.00 0.00 C ATOM 201 OE1 GLU A 15 3.026 -8.184 -4.972 1.00 0.00 O ATOM 202 OE2 GLU A 15 2.239 -6.452 -5.983 1.00 0.00 O ATOM 0 H GLU A 15 2.750 -8.922 -0.699 1.00 0.00 H new ATOM 0 HA GLU A 15 4.100 -7.341 -2.648 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.055 -8.744 -2.985 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.155 -7.749 -1.858 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.511 -6.807 -3.921 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.830 -5.750 -3.458 1.00 0.00 H new ATOM 209 N CYS A 16 2.424 -5.515 -0.497 1.00 0.00 N ATOM 210 CA CYS A 16 2.313 -4.098 -0.040 1.00 0.00 C ATOM 211 C CYS A 16 3.448 -3.768 0.932 1.00 0.00 C ATOM 212 O CYS A 16 3.696 -2.622 1.248 1.00 0.00 O ATOM 213 CB CYS A 16 0.960 -4.008 0.665 1.00 0.00 C ATOM 214 SG CYS A 16 -0.369 -4.196 -0.549 1.00 0.00 S ATOM 0 H CYS A 16 1.886 -6.191 0.045 1.00 0.00 H new ATOM 0 HA CYS A 16 2.386 -3.392 -0.867 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.883 -4.784 1.427 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.867 -3.049 1.176 1.00 0.00 H new ATOM 219 N TYR A 17 4.139 -4.766 1.408 1.00 0.00 N ATOM 220 CA TYR A 17 5.260 -4.512 2.358 1.00 0.00 C ATOM 221 C TYR A 17 6.458 -3.926 1.609 1.00 0.00 C ATOM 222 O TYR A 17 6.978 -2.886 1.961 1.00 0.00 O ATOM 223 CB TYR A 17 5.600 -5.888 2.936 1.00 0.00 C ATOM 224 CG TYR A 17 6.926 -5.837 3.662 1.00 0.00 C ATOM 225 CD1 TYR A 17 7.431 -4.616 4.128 1.00 0.00 C ATOM 226 CD2 TYR A 17 7.649 -7.017 3.875 1.00 0.00 C ATOM 227 CE1 TYR A 17 8.656 -4.576 4.804 1.00 0.00 C ATOM 228 CE2 TYR A 17 8.873 -6.977 4.552 1.00 0.00 C ATOM 229 CZ TYR A 17 9.377 -5.756 5.017 1.00 0.00 C ATOM 230 OH TYR A 17 10.583 -5.716 5.684 1.00 0.00 O ATOM 0 H TYR A 17 3.977 -5.747 1.181 1.00 0.00 H new ATOM 0 HA TYR A 17 4.996 -3.798 3.138 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.814 -6.207 3.621 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.644 -6.626 2.135 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.875 -3.705 3.965 1.00 0.00 H new ATOM 0 HD2 TYR A 17 7.262 -7.959 3.516 1.00 0.00 H new ATOM 0 HE1 TYR A 17 9.045 -3.634 5.161 1.00 0.00 H new ATOM 0 HE2 TYR A 17 9.429 -7.888 4.716 1.00 0.00 H new ATOM 0 HH TYR A 17 10.952 -6.622 5.748 1.00 0.00 H new ATOM 240 N ASP A 18 6.900 -4.591 0.580 1.00 0.00 N ATOM 241 CA ASP A 18 8.066 -4.088 -0.199 1.00 0.00 C ATOM 242 C ASP A 18 7.861 -2.630 -0.637 1.00 0.00 C ATOM 243 O ASP A 18 8.723 -1.800 -0.431 1.00 0.00 O ATOM 244 CB ASP A 18 8.140 -5.006 -1.420 1.00 0.00 C ATOM 245 CG ASP A 18 9.562 -5.552 -1.565 1.00 0.00 C ATOM 246 OD1 ASP A 18 10.488 -4.760 -1.508 1.00 0.00 O ATOM 247 OD2 ASP A 18 9.701 -6.753 -1.729 1.00 0.00 O ATOM 0 H ASP A 18 6.502 -5.467 0.242 1.00 0.00 H new ATOM 0 HA ASP A 18 8.982 -4.100 0.392 1.00 0.00 H new ATOM 0 HB2 ASP A 18 7.433 -5.828 -1.313 1.00 0.00 H new ATOM 0 HB3 ASP A 18 7.857 -4.457 -2.318 1.00 0.00 H new ATOM 252 N PRO A 19 6.734 -2.369 -1.251 1.00 0.00 N ATOM 253 CA PRO A 19 6.435 -1.001 -1.753 1.00 0.00 C ATOM 254 C PRO A 19 6.158 -0.013 -0.612 1.00 0.00 C ATOM 255 O PRO A 19 6.827 0.993 -0.486 1.00 0.00 O ATOM 256 CB PRO A 19 5.192 -1.199 -2.616 1.00 0.00 C ATOM 257 CG PRO A 19 4.546 -2.439 -2.092 1.00 0.00 C ATOM 258 CD PRO A 19 5.642 -3.308 -1.531 1.00 0.00 C ATOM 0 HA PRO A 19 7.275 -0.572 -2.299 1.00 0.00 H new ATOM 0 HB2 PRO A 19 4.521 -0.344 -2.542 1.00 0.00 H new ATOM 0 HB3 PRO A 19 5.456 -1.307 -3.668 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.815 -2.196 -1.321 1.00 0.00 H new ATOM 0 HG3 PRO A 19 4.011 -2.959 -2.886 1.00 0.00 H new ATOM 0 HD2 PRO A 19 5.318 -3.824 -0.627 1.00 0.00 H new ATOM 0 HD3 PRO A 19 5.948 -4.074 -2.244 1.00 0.00 H new ATOM 266 N CYS A 20 5.179 -0.274 0.213 1.00 0.00 N ATOM 267 CA CYS A 20 4.883 0.677 1.323 1.00 0.00 C ATOM 268 C CYS A 20 6.144 0.900 2.148 1.00 0.00 C ATOM 269 O CYS A 20 6.498 2.017 2.478 1.00 0.00 O ATOM 270 CB CYS A 20 3.798 0.001 2.162 1.00 0.00 C ATOM 271 SG CYS A 20 3.170 1.176 3.391 1.00 0.00 S ATOM 0 H CYS A 20 4.577 -1.096 0.167 1.00 0.00 H new ATOM 0 HA CYS A 20 4.553 1.651 0.962 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.986 -0.340 1.520 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.203 -0.881 2.659 1.00 0.00 H new ATOM 276 N PHE A 21 6.833 -0.158 2.468 1.00 0.00 N ATOM 277 CA PHE A 21 8.087 -0.018 3.257 1.00 0.00 C ATOM 278 C PHE A 21 9.079 0.850 2.480 1.00 0.00 C ATOM 279 O PHE A 21 9.879 1.562 3.051 1.00 0.00 O ATOM 280 CB PHE A 21 8.614 -1.445 3.415 1.00 0.00 C ATOM 281 CG PHE A 21 9.701 -1.478 4.464 1.00 0.00 C ATOM 282 CD1 PHE A 21 9.450 -0.982 5.748 1.00 0.00 C ATOM 283 CD2 PHE A 21 10.958 -2.009 4.152 1.00 0.00 C ATOM 284 CE1 PHE A 21 10.456 -1.017 6.721 1.00 0.00 C ATOM 285 CE2 PHE A 21 11.964 -2.045 5.125 1.00 0.00 C ATOM 286 CZ PHE A 21 11.713 -1.549 6.409 1.00 0.00 C ATOM 0 H PHE A 21 6.582 -1.114 2.217 1.00 0.00 H new ATOM 0 HA PHE A 21 7.931 0.458 4.225 1.00 0.00 H new ATOM 0 HB2 PHE A 21 7.801 -2.113 3.700 1.00 0.00 H new ATOM 0 HB3 PHE A 21 9.004 -1.806 2.463 1.00 0.00 H new ATOM 0 HD1 PHE A 21 8.480 -0.572 5.989 1.00 0.00 H new ATOM 0 HD2 PHE A 21 11.152 -2.391 3.161 1.00 0.00 H new ATOM 0 HE1 PHE A 21 10.263 -0.634 7.712 1.00 0.00 H new ATOM 0 HE2 PHE A 21 12.934 -2.456 4.885 1.00 0.00 H new ATOM 0 HZ PHE A 21 12.489 -1.577 7.160 1.00 0.00 H new ATOM 296 N LYS A 22 9.030 0.797 1.175 1.00 0.00 N ATOM 297 CA LYS A 22 9.964 1.619 0.354 1.00 0.00 C ATOM 298 C LYS A 22 9.397 3.025 0.137 1.00 0.00 C ATOM 299 O LYS A 22 10.117 4.003 0.134 1.00 0.00 O ATOM 300 CB LYS A 22 10.049 0.887 -0.982 1.00 0.00 C ATOM 301 CG LYS A 22 11.449 0.306 -1.166 1.00 0.00 C ATOM 302 CD LYS A 22 11.447 -0.628 -2.376 1.00 0.00 C ATOM 303 CE LYS A 22 12.754 -0.455 -3.158 1.00 0.00 C ATOM 304 NZ LYS A 22 12.385 -0.605 -4.597 1.00 0.00 N ATOM 0 H LYS A 22 8.381 0.218 0.642 1.00 0.00 H new ATOM 0 HA LYS A 22 10.935 1.736 0.835 1.00 0.00 H new ATOM 0 HB2 LYS A 22 9.307 0.089 -1.018 1.00 0.00 H new ATOM 0 HB3 LYS A 22 9.820 1.573 -1.798 1.00 0.00 H new ATOM 0 HG2 LYS A 22 12.173 1.108 -1.311 1.00 0.00 H new ATOM 0 HG3 LYS A 22 11.751 -0.238 -0.271 1.00 0.00 H new ATOM 0 HD2 LYS A 22 11.340 -1.663 -2.050 1.00 0.00 H new ATOM 0 HD3 LYS A 22 10.595 -0.407 -3.018 1.00 0.00 H new ATOM 0 HE2 LYS A 22 13.198 0.522 -2.967 1.00 0.00 H new ATOM 0 HE3 LYS A 22 13.490 -1.203 -2.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 13.235 -0.497 -5.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 11.972 -1.547 -4.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 11.690 0.125 -4.855 1.00 0.00 H new ATOM 318 N ALA A 23 8.112 3.127 -0.069 1.00 0.00 N ATOM 319 CA ALA A 23 7.494 4.463 -0.314 1.00 0.00 C ATOM 320 C ALA A 23 7.544 5.340 0.941 1.00 0.00 C ATOM 321 O ALA A 23 8.276 6.308 1.001 1.00 0.00 O ATOM 322 CB ALA A 23 6.044 4.161 -0.697 1.00 0.00 C ATOM 0 H ALA A 23 7.462 2.341 -0.078 1.00 0.00 H new ATOM 0 HA ALA A 23 8.025 5.014 -1.090 1.00 0.00 H new ATOM 0 HB1 ALA A 23 5.518 5.095 -0.894 1.00 0.00 H new ATOM 0 HB2 ALA A 23 6.026 3.538 -1.592 1.00 0.00 H new ATOM 0 HB3 ALA A 23 5.554 3.634 0.122 1.00 0.00 H new ATOM 328 N PHE A 24 6.758 5.027 1.935 1.00 0.00 N ATOM 329 CA PHE A 24 6.756 5.866 3.169 1.00 0.00 C ATOM 330 C PHE A 24 7.775 5.348 4.188 1.00 0.00 C ATOM 331 O PHE A 24 8.064 6.000 5.172 1.00 0.00 O ATOM 332 CB PHE A 24 5.335 5.750 3.718 1.00 0.00 C ATOM 333 CG PHE A 24 4.352 6.213 2.670 1.00 0.00 C ATOM 334 CD1 PHE A 24 4.366 7.545 2.239 1.00 0.00 C ATOM 335 CD2 PHE A 24 3.427 5.312 2.129 1.00 0.00 C ATOM 336 CE1 PHE A 24 3.454 7.976 1.268 1.00 0.00 C ATOM 337 CE2 PHE A 24 2.516 5.743 1.158 1.00 0.00 C ATOM 338 CZ PHE A 24 2.529 7.074 0.727 1.00 0.00 C ATOM 0 H PHE A 24 6.120 4.231 1.947 1.00 0.00 H new ATOM 0 HA PHE A 24 7.035 6.899 2.960 1.00 0.00 H new ATOM 0 HB2 PHE A 24 5.125 4.718 3.998 1.00 0.00 H new ATOM 0 HB3 PHE A 24 5.232 6.353 4.620 1.00 0.00 H new ATOM 0 HD1 PHE A 24 5.080 8.240 2.655 1.00 0.00 H new ATOM 0 HD2 PHE A 24 3.416 4.284 2.461 1.00 0.00 H new ATOM 0 HE1 PHE A 24 3.464 9.004 0.936 1.00 0.00 H new ATOM 0 HE2 PHE A 24 1.802 5.048 0.741 1.00 0.00 H new ATOM 0 HZ PHE A 24 1.826 7.406 -0.023 1.00 0.00 H new ATOM 348 N GLY A 25 8.318 4.184 3.969 1.00 0.00 N ATOM 349 CA GLY A 25 9.309 3.637 4.937 1.00 0.00 C ATOM 350 C GLY A 25 8.603 2.661 5.877 1.00 0.00 C ATOM 351 O GLY A 25 9.007 1.526 6.028 1.00 0.00 O ATOM 0 H GLY A 25 8.120 3.589 3.165 1.00 0.00 H new ATOM 0 HA2 GLY A 25 10.114 3.131 4.405 1.00 0.00 H new ATOM 0 HA3 GLY A 25 9.764 4.447 5.508 1.00 0.00 H new ATOM 355 N ARG A 26 7.543 3.094 6.504 1.00 0.00 N ATOM 356 CA ARG A 26 6.804 2.189 7.428 1.00 0.00 C ATOM 357 C ARG A 26 5.895 1.262 6.621 1.00 0.00 C ATOM 358 O ARG A 26 5.141 1.699 5.773 1.00 0.00 O ATOM 359 CB ARG A 26 5.979 3.116 8.323 1.00 0.00 C ATOM 360 CG ARG A 26 6.830 3.564 9.515 1.00 0.00 C ATOM 361 CD ARG A 26 5.940 3.737 10.750 1.00 0.00 C ATOM 362 NE ARG A 26 6.880 4.065 11.859 1.00 0.00 N ATOM 363 CZ ARG A 26 7.628 3.131 12.383 1.00 0.00 C ATOM 364 NH1 ARG A 26 7.567 1.908 11.928 1.00 0.00 N ATOM 365 NH2 ARG A 26 8.440 3.420 13.362 1.00 0.00 N ATOM 0 H ARG A 26 7.158 4.034 6.416 1.00 0.00 H new ATOM 0 HA ARG A 26 7.469 1.556 8.015 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.644 3.984 7.755 1.00 0.00 H new ATOM 0 HB3 ARG A 26 5.085 2.600 8.674 1.00 0.00 H new ATOM 0 HG2 ARG A 26 7.608 2.827 9.716 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.333 4.503 9.283 1.00 0.00 H new ATOM 0 HD2 ARG A 26 5.210 4.533 10.602 1.00 0.00 H new ATOM 0 HD3 ARG A 26 5.380 2.827 10.964 1.00 0.00 H new ATOM 0 HE ARG A 26 6.939 5.021 12.210 1.00 0.00 H new ATOM 0 HH11 ARG A 26 6.934 1.680 11.161 1.00 0.00 H new ATOM 0 HH12 ARG A 26 8.152 1.181 12.339 1.00 0.00 H new ATOM 0 HH21 ARG A 26 8.491 4.375 13.718 1.00 0.00 H new ATOM 0 HH22 ARG A 26 9.024 2.691 13.772 1.00 0.00 H new ATOM 379 N ALA A 27 5.965 -0.017 6.869 1.00 0.00 N ATOM 380 CA ALA A 27 5.111 -0.972 6.106 1.00 0.00 C ATOM 381 C ALA A 27 3.725 -1.094 6.748 1.00 0.00 C ATOM 382 O ALA A 27 3.063 -2.105 6.623 1.00 0.00 O ATOM 383 CB ALA A 27 5.855 -2.306 6.171 1.00 0.00 C ATOM 0 H ALA A 27 6.576 -0.442 7.566 1.00 0.00 H new ATOM 0 HA ALA A 27 4.948 -0.643 5.080 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.289 -3.065 5.631 1.00 0.00 H new ATOM 0 HB2 ALA A 27 6.840 -2.196 5.717 1.00 0.00 H new ATOM 0 HB3 ALA A 27 5.967 -2.610 7.212 1.00 0.00 H new ATOM 389 N HIS A 28 3.277 -0.074 7.428 1.00 0.00 N ATOM 390 CA HIS A 28 1.929 -0.138 8.065 1.00 0.00 C ATOM 391 C HIS A 28 0.864 0.337 7.074 1.00 0.00 C ATOM 392 O HIS A 28 0.567 1.514 6.986 1.00 0.00 O ATOM 393 CB HIS A 28 2.010 0.812 9.261 1.00 0.00 C ATOM 394 CG HIS A 28 1.033 0.375 10.319 1.00 0.00 C ATOM 395 ND1 HIS A 28 1.239 0.631 11.666 1.00 0.00 N ATOM 396 CD2 HIS A 28 -0.160 -0.302 10.244 1.00 0.00 C ATOM 397 CE1 HIS A 28 0.195 0.115 12.340 1.00 0.00 C ATOM 398 NE2 HIS A 28 -0.687 -0.465 11.522 1.00 0.00 N ATOM 0 H HIS A 28 3.784 0.799 7.570 1.00 0.00 H new ATOM 0 HA HIS A 28 1.659 -1.149 8.369 1.00 0.00 H new ATOM 0 HB2 HIS A 28 3.022 0.818 9.666 1.00 0.00 H new ATOM 0 HB3 HIS A 28 1.788 1.831 8.945 1.00 0.00 H new ATOM 0 HD1 HIS A 28 2.036 1.121 12.072 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -0.619 -0.654 9.332 1.00 0.00 H new ATOM 0 HE1 HIS A 28 0.084 0.164 13.413 1.00 0.00 H new ATOM 406 N GLY A 29 0.289 -0.562 6.320 1.00 0.00 N ATOM 407 CA GLY A 29 -0.747 -0.141 5.335 1.00 0.00 C ATOM 408 C GLY A 29 -1.783 -1.252 5.142 1.00 0.00 C ATOM 409 O GLY A 29 -1.850 -2.196 5.904 1.00 0.00 O ATOM 0 H GLY A 29 0.490 -1.562 6.343 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.239 0.768 5.681 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.276 0.095 4.381 1.00 0.00 H new ATOM 413 N LYS A 30 -2.598 -1.135 4.127 1.00 0.00 N ATOM 414 CA LYS A 30 -3.643 -2.169 3.877 1.00 0.00 C ATOM 415 C LYS A 30 -3.894 -2.331 2.373 1.00 0.00 C ATOM 416 O LYS A 30 -3.562 -1.473 1.580 1.00 0.00 O ATOM 417 CB LYS A 30 -4.894 -1.622 4.560 1.00 0.00 C ATOM 418 CG LYS A 30 -5.115 -2.349 5.888 1.00 0.00 C ATOM 419 CD LYS A 30 -4.379 -1.606 7.005 1.00 0.00 C ATOM 420 CE LYS A 30 -5.390 -0.861 7.881 1.00 0.00 C ATOM 421 NZ LYS A 30 -5.426 -1.623 9.160 1.00 0.00 N ATOM 0 H LYS A 30 -2.584 -0.365 3.458 1.00 0.00 H new ATOM 0 HA LYS A 30 -3.351 -3.148 4.256 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -4.787 -0.551 4.734 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -5.761 -1.755 3.913 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -6.180 -2.402 6.113 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -4.752 -3.374 5.818 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -3.809 -2.311 7.610 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -3.665 -0.902 6.578 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -5.084 0.172 8.045 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -6.373 -0.831 7.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -6.098 -1.173 9.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -5.727 -2.601 8.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -4.478 -1.628 9.588 1.00 0.00 H new ATOM 435 N CYS A 31 -4.489 -3.425 1.981 1.00 0.00 N ATOM 436 CA CYS A 31 -4.777 -3.648 0.535 1.00 0.00 C ATOM 437 C CYS A 31 -6.153 -3.067 0.190 1.00 0.00 C ATOM 438 O CYS A 31 -7.176 -3.643 0.501 1.00 0.00 O ATOM 439 CB CYS A 31 -4.769 -5.169 0.367 1.00 0.00 C ATOM 440 SG CYS A 31 -5.554 -5.620 -1.202 1.00 0.00 S ATOM 0 H CYS A 31 -4.789 -4.176 2.602 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.053 -3.166 -0.122 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -3.745 -5.541 0.391 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.298 -5.638 1.196 1.00 0.00 H new ATOM 445 N MET A 32 -6.185 -1.924 -0.439 1.00 0.00 N ATOM 446 CA MET A 32 -7.497 -1.305 -0.788 1.00 0.00 C ATOM 447 C MET A 32 -7.603 -1.074 -2.298 1.00 0.00 C ATOM 448 O MET A 32 -6.624 -0.818 -2.968 1.00 0.00 O ATOM 449 CB MET A 32 -7.507 0.029 -0.043 1.00 0.00 C ATOM 450 CG MET A 32 -8.888 0.675 -0.171 1.00 0.00 C ATOM 451 SD MET A 32 -8.965 2.144 0.883 1.00 0.00 S ATOM 452 CE MET A 32 -8.978 1.279 2.472 1.00 0.00 C ATOM 0 H MET A 32 -5.363 -1.393 -0.726 1.00 0.00 H new ATOM 0 HA MET A 32 -8.337 -1.942 -0.511 1.00 0.00 H new ATOM 0 HB2 MET A 32 -7.263 -0.127 1.008 1.00 0.00 H new ATOM 0 HB3 MET A 32 -6.744 0.692 -0.452 1.00 0.00 H new ATOM 0 HG2 MET A 32 -9.079 0.948 -1.209 1.00 0.00 H new ATOM 0 HG3 MET A 32 -9.662 -0.035 0.119 1.00 0.00 H new ATOM 0 HE1 MET A 32 -9.516 1.877 3.207 1.00 0.00 H new ATOM 0 HE2 MET A 32 -9.472 0.314 2.357 1.00 0.00 H new ATOM 0 HE3 MET A 32 -7.953 1.124 2.810 1.00 0.00 H new ATOM 462 N ASN A 33 -8.791 -1.159 -2.834 1.00 0.00 N ATOM 463 CA ASN A 33 -8.977 -0.941 -4.299 1.00 0.00 C ATOM 464 C ASN A 33 -7.905 -1.691 -5.096 1.00 0.00 C ATOM 465 O ASN A 33 -7.411 -1.210 -6.097 1.00 0.00 O ATOM 466 CB ASN A 33 -8.836 0.568 -4.495 1.00 0.00 C ATOM 467 CG ASN A 33 -10.041 1.095 -5.277 1.00 0.00 C ATOM 468 OD1 ASN A 33 -11.069 1.392 -4.702 1.00 0.00 O ATOM 469 ND2 ASN A 33 -9.958 1.223 -6.573 1.00 0.00 N ATOM 0 H ASN A 33 -9.645 -1.371 -2.318 1.00 0.00 H new ATOM 0 HA ASN A 33 -9.941 -1.311 -4.649 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -8.770 1.067 -3.528 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -7.914 0.791 -5.032 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -10.756 1.572 -7.103 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -9.095 0.974 -7.056 1.00 0.00 H new ATOM 476 N ASN A 34 -7.546 -2.868 -4.662 1.00 0.00 N ATOM 477 CA ASN A 34 -6.509 -3.652 -5.396 1.00 0.00 C ATOM 478 C ASN A 34 -5.152 -2.947 -5.320 1.00 0.00 C ATOM 479 O ASN A 34 -4.202 -3.343 -5.963 1.00 0.00 O ATOM 480 CB ASN A 34 -6.997 -3.713 -6.847 1.00 0.00 C ATOM 481 CG ASN A 34 -8.509 -3.952 -6.879 1.00 0.00 C ATOM 482 OD1 ASN A 34 -9.260 -3.104 -7.319 1.00 0.00 O ATOM 483 ND2 ASN A 34 -8.990 -5.079 -6.429 1.00 0.00 N ATOM 0 H ASN A 34 -7.925 -3.322 -3.831 1.00 0.00 H new ATOM 0 HA ASN A 34 -6.376 -4.646 -4.969 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -6.756 -2.782 -7.360 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -6.482 -4.513 -7.380 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -9.996 -5.248 -6.447 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -8.360 -5.791 -6.060 1.00 0.00 H new ATOM 490 N LYS A 35 -5.053 -1.907 -4.537 1.00 0.00 N ATOM 491 CA LYS A 35 -3.756 -1.179 -4.417 1.00 0.00 C ATOM 492 C LYS A 35 -3.313 -1.142 -2.952 1.00 0.00 C ATOM 493 O LYS A 35 -4.120 -1.227 -2.048 1.00 0.00 O ATOM 494 CB LYS A 35 -4.045 0.234 -4.929 1.00 0.00 C ATOM 495 CG LYS A 35 -4.149 0.216 -6.455 1.00 0.00 C ATOM 496 CD LYS A 35 -2.823 0.679 -7.062 1.00 0.00 C ATOM 497 CE LYS A 35 -3.097 1.551 -8.289 1.00 0.00 C ATOM 498 NZ LYS A 35 -1.834 1.513 -9.076 1.00 0.00 N ATOM 0 H LYS A 35 -5.815 -1.529 -3.974 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.956 -1.658 -4.981 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.973 0.606 -4.496 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -3.253 0.914 -4.616 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -4.389 -0.789 -6.802 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.959 0.868 -6.783 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -2.250 1.241 -6.324 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -2.220 -0.184 -7.344 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -3.935 1.165 -8.869 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -3.352 2.571 -8.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.943 2.089 -9.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.055 1.893 -8.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.621 0.531 -9.343 1.00 0.00 H new ATOM 512 N CYS A 36 -2.037 -1.020 -2.709 1.00 0.00 N ATOM 513 CA CYS A 36 -1.550 -0.983 -1.299 1.00 0.00 C ATOM 514 C CYS A 36 -1.758 0.410 -0.696 1.00 0.00 C ATOM 515 O CYS A 36 -1.341 1.405 -1.253 1.00 0.00 O ATOM 516 CB CYS A 36 -0.057 -1.306 -1.386 1.00 0.00 C ATOM 517 SG CYS A 36 0.163 -2.969 -2.063 1.00 0.00 S ATOM 0 H CYS A 36 -1.312 -0.944 -3.422 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.087 -1.687 -0.663 1.00 0.00 H new ATOM 0 HB2 CYS A 36 0.448 -0.575 -2.018 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.398 -1.241 -0.398 1.00 0.00 H new ATOM 522 N ARG A 37 -2.392 0.488 0.442 1.00 0.00 N ATOM 523 CA ARG A 37 -2.613 1.815 1.084 1.00 0.00 C ATOM 524 C ARG A 37 -1.843 1.875 2.402 1.00 0.00 C ATOM 525 O ARG A 37 -1.677 0.878 3.072 1.00 0.00 O ATOM 526 CB ARG A 37 -4.119 1.891 1.339 1.00 0.00 C ATOM 527 CG ARG A 37 -4.797 2.620 0.177 1.00 0.00 C ATOM 528 CD ARG A 37 -6.003 3.410 0.693 1.00 0.00 C ATOM 529 NE ARG A 37 -5.501 4.804 0.876 1.00 0.00 N ATOM 530 CZ ARG A 37 -5.148 5.252 2.059 1.00 0.00 C ATOM 531 NH1 ARG A 37 -5.209 4.490 3.121 1.00 0.00 N ATOM 532 NH2 ARG A 37 -4.726 6.481 2.175 1.00 0.00 N ATOM 0 H ARG A 37 -2.767 -0.310 0.955 1.00 0.00 H new ATOM 0 HA ARG A 37 -2.269 2.644 0.465 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -4.532 0.888 1.443 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -4.314 2.415 2.275 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -4.088 3.294 -0.305 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -5.117 1.902 -0.578 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -6.829 3.378 -0.017 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -6.373 2.997 1.631 1.00 0.00 H new ATOM 0 HE ARG A 37 -5.431 5.421 0.066 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -5.536 3.527 3.040 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -4.930 4.859 4.030 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -4.673 7.082 1.352 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -4.449 6.841 3.088 1.00 0.00 H new ATOM 546 N CYS A 38 -1.362 3.024 2.785 1.00 0.00 N ATOM 547 CA CYS A 38 -0.600 3.104 4.064 1.00 0.00 C ATOM 548 C CYS A 38 -0.964 4.373 4.841 1.00 0.00 C ATOM 549 O CYS A 38 -1.292 5.392 4.271 1.00 0.00 O ATOM 550 CB CYS A 38 0.873 3.135 3.649 1.00 0.00 C ATOM 551 SG CYS A 38 1.293 1.606 2.773 1.00 0.00 S ATOM 0 H CYS A 38 -1.461 3.902 2.276 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.826 2.264 4.721 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.062 3.996 3.008 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.506 3.247 4.529 1.00 0.00 H new ATOM 556 N TYR A 39 -0.898 4.315 6.142 1.00 0.00 N ATOM 557 CA TYR A 39 -1.227 5.516 6.963 1.00 0.00 C ATOM 558 C TYR A 39 -0.247 5.623 8.133 1.00 0.00 C ATOM 559 O TYR A 39 0.173 4.630 8.693 1.00 0.00 O ATOM 560 CB TYR A 39 -2.648 5.280 7.473 1.00 0.00 C ATOM 561 CG TYR A 39 -2.682 4.019 8.302 1.00 0.00 C ATOM 562 CD1 TYR A 39 -2.884 2.781 7.682 1.00 0.00 C ATOM 563 CD2 TYR A 39 -2.514 4.088 9.691 1.00 0.00 C ATOM 564 CE1 TYR A 39 -2.918 1.612 8.449 1.00 0.00 C ATOM 565 CE2 TYR A 39 -2.548 2.918 10.458 1.00 0.00 C ATOM 566 CZ TYR A 39 -2.750 1.680 9.837 1.00 0.00 C ATOM 567 OH TYR A 39 -2.785 0.528 10.594 1.00 0.00 O ATOM 0 H TYR A 39 -0.630 3.487 6.674 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.155 6.442 6.393 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -2.977 6.130 8.071 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -3.338 5.195 6.633 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -3.014 2.728 6.611 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -2.358 5.044 10.170 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -3.074 0.657 7.970 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -2.418 2.970 11.529 1.00 0.00 H new ATOM 0 HH TYR A 39 -2.108 0.580 11.301 1.00 0.00 H new ATOM 577 N THR A 40 0.127 6.815 8.506 1.00 0.00 N ATOM 578 CA THR A 40 1.087 6.967 9.638 1.00 0.00 C ATOM 579 C THR A 40 0.660 8.124 10.545 1.00 0.00 C ATOM 580 O THR A 40 1.330 8.349 11.540 1.00 0.00 O ATOM 581 CB THR A 40 2.441 7.270 8.988 1.00 0.00 C ATOM 582 OG1 THR A 40 2.512 8.653 8.673 1.00 0.00 O ATOM 583 CG2 THR A 40 2.606 6.444 7.708 1.00 0.00 C ATOM 584 OXT THR A 40 -0.329 8.764 10.230 1.00 0.00 O ATOM 0 H THR A 40 -0.188 7.687 8.080 1.00 0.00 H new ATOM 0 HA THR A 40 1.128 6.072 10.259 1.00 0.00 H new ATOM 0 HB THR A 40 3.239 7.010 9.684 1.00 0.00 H new ATOM 0 HG1 THR A 40 3.378 8.850 8.258 1.00 0.00 H new ATOM 0 HG21 THR A 40 3.571 6.666 7.253 1.00 0.00 H new ATOM 0 HG22 THR A 40 2.555 5.383 7.951 1.00 0.00 H new ATOM 0 HG23 THR A 40 1.809 6.695 7.008 1.00 0.00 H new TER 592 THR A 40