USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 263 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 LYS N :NH3+ 143:sc= -0.0383 (180deg=-0.321) USER MOD Single : A 1 LYS NZ :NH3+ 174:sc= 0.512 (180deg=0.403) USER MOD Single : A 10 SER OG : rot -170:sc= -0.0752 USER MOD Single : A 13 SER OG : rot -13:sc= 0.883 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -171:sc=-0.00496 (180deg=-0.115) USER MOD Single : A 21 TYR OH : rot 134:sc= 1.12 USER MOD Single : A 24 SER OG : rot -54:sc= 0.878 USER MOD Single : A 29 TYR OH : rot 63:sc= 0.321 USER MOD Single : A 32 SER OG : rot 43:sc= 0.99 USER MOD Single : A 36 LYS NZ :NH3+ 161:sc= 1.1 (180deg=1.07) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -13.554 -4.802 -0.008 1.00 0.00 N ATOM 2 CA LYS A 1 -12.647 -4.046 -0.900 1.00 0.00 C ATOM 3 C LYS A 1 -11.334 -3.773 -0.186 1.00 0.00 C ATOM 4 O LYS A 1 -11.322 -3.557 1.024 1.00 0.00 O ATOM 5 CB LYS A 1 -13.336 -2.740 -1.324 1.00 0.00 C ATOM 6 CG LYS A 1 -13.756 -1.850 -0.163 1.00 0.00 C ATOM 7 CD LYS A 1 -14.532 -0.635 -0.648 1.00 0.00 C ATOM 8 CE LYS A 1 -14.848 0.324 0.491 1.00 0.00 C ATOM 9 NZ LYS A 1 -13.618 0.931 1.064 1.00 0.00 N ATOM 0 H1 LYS A 1 -14.532 -4.478 -0.152 1.00 0.00 H new ATOM 0 H2 LYS A 1 -13.490 -5.817 -0.227 1.00 0.00 H new ATOM 0 H3 LYS A 1 -13.279 -4.643 0.982 1.00 0.00 H new ATOM 0 HA LYS A 1 -12.426 -4.628 -1.794 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -12.661 -2.180 -1.971 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -14.217 -2.983 -1.918 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -14.370 -2.422 0.532 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -12.872 -1.524 0.386 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -13.953 -0.115 -1.411 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -15.460 -0.960 -1.118 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -15.507 1.113 0.129 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -15.388 -0.208 1.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -13.881 1.652 1.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -13.048 0.192 1.523 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -13.063 1.374 0.304 1.00 0.00 H new ATOM 25 N CYS A 2 -10.240 -3.820 -0.929 1.00 0.00 N ATOM 26 CA CYS A 2 -8.916 -3.599 -0.373 1.00 0.00 C ATOM 27 C CYS A 2 -7.937 -3.259 -1.486 1.00 0.00 C ATOM 28 O CYS A 2 -8.194 -3.539 -2.658 1.00 0.00 O ATOM 29 CB CYS A 2 -8.450 -4.834 0.406 1.00 0.00 C ATOM 30 SG CYS A 2 -8.512 -6.391 -0.536 1.00 0.00 S ATOM 0 H CYS A 2 -10.245 -4.012 -1.931 1.00 0.00 H new ATOM 0 HA CYS A 2 -8.958 -2.759 0.320 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -7.427 -4.670 0.744 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -9.068 -4.939 1.298 1.00 0.00 H new ATOM 35 N LEU A 3 -6.834 -2.639 -1.112 1.00 0.00 N ATOM 36 CA LEU A 3 -5.811 -2.237 -2.061 1.00 0.00 C ATOM 37 C LEU A 3 -4.930 -3.424 -2.439 1.00 0.00 C ATOM 38 O LEU A 3 -4.386 -4.103 -1.570 1.00 0.00 O ATOM 39 CB LEU A 3 -4.974 -1.122 -1.446 1.00 0.00 C ATOM 40 CG LEU A 3 -5.769 0.114 -1.024 1.00 0.00 C ATOM 41 CD1 LEU A 3 -4.862 1.131 -0.359 1.00 0.00 C ATOM 42 CD2 LEU A 3 -6.475 0.734 -2.221 1.00 0.00 C ATOM 0 H LEU A 3 -6.621 -2.400 -0.144 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.286 -1.873 -2.972 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.452 -1.517 -0.574 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.212 -0.820 -2.164 1.00 0.00 H new ATOM 0 HG LEU A 3 -6.525 -0.198 -0.303 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.446 2.003 -0.066 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.404 0.687 0.525 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.082 1.435 -1.057 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.035 1.612 -1.899 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.736 1.028 -2.967 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.160 0.007 -2.656 1.00 0.00 H new ATOM 54 N ALA A 4 -4.808 -3.676 -3.735 1.00 0.00 N ATOM 55 CA ALA A 4 -4.012 -4.794 -4.230 1.00 0.00 C ATOM 56 C ALA A 4 -2.514 -4.486 -4.242 1.00 0.00 C ATOM 57 O ALA A 4 -2.036 -3.592 -3.534 1.00 0.00 O ATOM 58 CB ALA A 4 -4.485 -5.183 -5.624 1.00 0.00 C ATOM 0 H ALA A 4 -5.251 -3.120 -4.466 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.157 -5.629 -3.545 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -3.888 -6.018 -5.991 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.534 -5.476 -5.584 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.372 -4.333 -6.297 1.00 0.00 H new ATOM 64 N GLU A 5 -1.784 -5.249 -5.040 1.00 0.00 N ATOM 65 CA GLU A 5 -0.344 -5.106 -5.164 1.00 0.00 C ATOM 66 C GLU A 5 0.047 -3.776 -5.789 1.00 0.00 C ATOM 67 O GLU A 5 -0.443 -3.401 -6.854 1.00 0.00 O ATOM 68 CB GLU A 5 0.255 -6.266 -5.977 1.00 0.00 C ATOM 69 CG GLU A 5 -0.449 -6.555 -7.300 1.00 0.00 C ATOM 70 CD GLU A 5 -1.710 -7.387 -7.139 1.00 0.00 C ATOM 71 OE1 GLU A 5 -2.015 -7.798 -5.996 1.00 0.00 O ATOM 72 OE2 GLU A 5 -2.394 -7.630 -8.151 1.00 0.00 O ATOM 0 H GLU A 5 -2.177 -5.988 -5.622 1.00 0.00 H new ATOM 0 HA GLU A 5 0.064 -5.132 -4.154 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.303 -6.045 -6.181 1.00 0.00 H new ATOM 0 HB3 GLU A 5 0.233 -7.168 -5.366 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -0.704 -5.611 -7.782 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.240 -7.077 -7.964 1.00 0.00 H new ATOM 79 N ALA A 6 0.936 -3.076 -5.094 1.00 0.00 N ATOM 80 CA ALA A 6 1.439 -1.774 -5.524 1.00 0.00 C ATOM 81 C ALA A 6 0.311 -0.760 -5.618 1.00 0.00 C ATOM 82 O ALA A 6 0.244 0.024 -6.561 1.00 0.00 O ATOM 83 CB ALA A 6 2.180 -1.890 -6.853 1.00 0.00 C ATOM 0 H ALA A 6 1.332 -3.397 -4.210 1.00 0.00 H new ATOM 0 HA ALA A 6 2.146 -1.421 -4.773 1.00 0.00 H new ATOM 0 HB1 ALA A 6 2.545 -0.908 -7.153 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.023 -2.572 -6.741 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.502 -2.273 -7.615 1.00 0.00 H new ATOM 89 N ALA A 7 -0.577 -0.781 -4.634 1.00 0.00 N ATOM 90 CA ALA A 7 -1.704 0.146 -4.628 1.00 0.00 C ATOM 91 C ALA A 7 -1.518 1.214 -3.564 1.00 0.00 C ATOM 92 O ALA A 7 -1.389 0.900 -2.386 1.00 0.00 O ATOM 93 CB ALA A 7 -3.010 -0.602 -4.414 1.00 0.00 C ATOM 0 H ALA A 7 -0.542 -1.419 -3.839 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.745 0.638 -5.600 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.839 0.106 -4.413 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -3.151 -1.325 -5.218 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.978 -1.125 -3.458 1.00 0.00 H new ATOM 99 N ASP A 8 -1.492 2.469 -3.988 1.00 0.00 N ATOM 100 CA ASP A 8 -1.299 3.593 -3.074 1.00 0.00 C ATOM 101 C ASP A 8 -2.375 3.636 -1.992 1.00 0.00 C ATOM 102 O ASP A 8 -3.574 3.647 -2.279 1.00 0.00 O ATOM 103 CB ASP A 8 -1.274 4.911 -3.849 1.00 0.00 C ATOM 104 CG ASP A 8 -0.116 4.981 -4.825 1.00 0.00 C ATOM 105 OD1 ASP A 8 1.048 4.913 -4.376 1.00 0.00 O ATOM 106 OD2 ASP A 8 -0.372 5.089 -6.042 1.00 0.00 O ATOM 0 H ASP A 8 -1.603 2.739 -4.965 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.339 3.451 -2.578 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -2.212 5.029 -4.392 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -1.206 5.742 -3.147 1.00 0.00 H new ATOM 111 N CYS A 9 -1.924 3.667 -0.747 1.00 0.00 N ATOM 112 CA CYS A 9 -2.808 3.717 0.405 1.00 0.00 C ATOM 113 C CYS A 9 -3.031 5.156 0.846 1.00 0.00 C ATOM 114 O CYS A 9 -2.109 5.973 0.829 1.00 0.00 O ATOM 115 CB CYS A 9 -2.222 2.898 1.561 1.00 0.00 C ATOM 116 SG CYS A 9 -0.585 2.176 1.208 1.00 0.00 S ATOM 0 H CYS A 9 -0.932 3.658 -0.508 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.768 3.288 0.119 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.143 3.536 2.441 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.915 2.095 1.811 1.00 0.00 H new ATOM 121 N SER A 10 -4.254 5.462 1.242 1.00 0.00 N ATOM 122 CA SER A 10 -4.591 6.798 1.691 1.00 0.00 C ATOM 123 C SER A 10 -4.122 7.000 3.133 1.00 0.00 C ATOM 124 O SER A 10 -4.397 6.175 4.003 1.00 0.00 O ATOM 125 CB SER A 10 -6.094 7.007 1.574 1.00 0.00 C ATOM 126 OG SER A 10 -6.565 6.553 0.314 1.00 0.00 O ATOM 0 H SER A 10 -5.030 4.801 1.261 1.00 0.00 H new ATOM 0 HA SER A 10 -4.086 7.533 1.065 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.605 6.471 2.374 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.330 8.064 1.697 1.00 0.00 H new ATOM 0 HG SER A 10 -7.495 6.836 0.191 1.00 0.00 H new ATOM 132 N PRO A 11 -3.376 8.085 3.388 1.00 0.00 N ATOM 133 CA PRO A 11 -2.824 8.385 4.719 1.00 0.00 C ATOM 134 C PRO A 11 -3.877 8.759 5.765 1.00 0.00 C ATOM 135 O PRO A 11 -3.886 8.209 6.863 1.00 0.00 O ATOM 136 CB PRO A 11 -1.900 9.577 4.452 1.00 0.00 C ATOM 137 CG PRO A 11 -2.455 10.215 3.227 1.00 0.00 C ATOM 138 CD PRO A 11 -2.976 9.088 2.387 1.00 0.00 C ATOM 0 HA PRO A 11 -2.332 7.509 5.142 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.895 10.271 5.293 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -0.870 9.254 4.299 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -3.250 10.918 3.477 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -1.687 10.778 2.696 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -3.819 9.401 1.770 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -2.213 8.702 1.712 1.00 0.00 H new ATOM 146 N TRP A 12 -4.740 9.714 5.437 1.00 0.00 N ATOM 147 CA TRP A 12 -5.758 10.165 6.379 1.00 0.00 C ATOM 148 C TRP A 12 -6.943 9.210 6.425 1.00 0.00 C ATOM 149 O TRP A 12 -7.361 8.781 7.500 1.00 0.00 O ATOM 150 CB TRP A 12 -6.240 11.573 6.022 1.00 0.00 C ATOM 151 CG TRP A 12 -5.145 12.597 6.020 1.00 0.00 C ATOM 152 CD1 TRP A 12 -4.589 13.202 7.110 1.00 0.00 C ATOM 153 CD2 TRP A 12 -4.490 13.152 4.873 1.00 0.00 C ATOM 154 NE1 TRP A 12 -3.615 14.086 6.713 1.00 0.00 N ATOM 155 CE2 TRP A 12 -3.538 14.076 5.345 1.00 0.00 C ATOM 156 CE3 TRP A 12 -4.611 12.954 3.495 1.00 0.00 C ATOM 157 CZ2 TRP A 12 -2.714 14.800 4.486 1.00 0.00 C ATOM 158 CZ3 TRP A 12 -3.794 13.674 2.645 1.00 0.00 C ATOM 159 CH2 TRP A 12 -2.856 14.586 3.142 1.00 0.00 C ATOM 0 H TRP A 12 -4.756 10.188 4.534 1.00 0.00 H new ATOM 0 HA TRP A 12 -5.298 10.184 7.367 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -6.707 11.550 5.037 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -7.009 11.876 6.732 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -4.873 13.013 8.135 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -3.043 14.657 7.335 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -5.330 12.251 3.102 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -1.990 15.505 4.867 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -3.881 13.531 1.578 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -2.231 15.132 2.451 1.00 0.00 H new ATOM 170 N SER A 13 -7.487 8.885 5.262 1.00 0.00 N ATOM 171 CA SER A 13 -8.634 7.985 5.179 1.00 0.00 C ATOM 172 C SER A 13 -8.748 7.395 3.781 1.00 0.00 C ATOM 173 O SER A 13 -8.641 8.114 2.789 1.00 0.00 O ATOM 174 CB SER A 13 -9.932 8.729 5.526 1.00 0.00 C ATOM 175 OG SER A 13 -9.901 9.241 6.849 1.00 0.00 O ATOM 0 H SER A 13 -7.155 9.229 4.361 1.00 0.00 H new ATOM 0 HA SER A 13 -8.482 7.180 5.897 1.00 0.00 H new ATOM 0 HB2 SER A 13 -10.083 9.547 4.822 1.00 0.00 H new ATOM 0 HB3 SER A 13 -10.780 8.053 5.416 1.00 0.00 H new ATOM 0 HG SER A 13 -9.154 8.837 7.339 1.00 0.00 H new ATOM 181 N GLY A 14 -8.966 6.088 3.715 1.00 0.00 N ATOM 182 CA GLY A 14 -9.096 5.414 2.439 1.00 0.00 C ATOM 183 C GLY A 14 -9.378 3.938 2.617 1.00 0.00 C ATOM 184 O GLY A 14 -10.036 3.545 3.580 1.00 0.00 O ATOM 0 H GLY A 14 -9.056 5.480 4.529 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -9.901 5.872 1.865 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -8.180 5.543 1.863 1.00 0.00 H new ATOM 188 N ASP A 15 -8.878 3.120 1.703 1.00 0.00 N ATOM 189 CA ASP A 15 -9.084 1.678 1.782 1.00 0.00 C ATOM 190 C ASP A 15 -7.879 0.986 2.390 1.00 0.00 C ATOM 191 O ASP A 15 -6.769 1.516 2.379 1.00 0.00 O ATOM 192 CB ASP A 15 -9.384 1.078 0.411 1.00 0.00 C ATOM 193 CG ASP A 15 -10.806 0.570 0.315 1.00 0.00 C ATOM 194 OD1 ASP A 15 -11.186 -0.305 1.122 1.00 0.00 O ATOM 195 OD2 ASP A 15 -11.567 1.062 -0.544 1.00 0.00 O ATOM 0 H ASP A 15 -8.329 3.427 0.900 1.00 0.00 H new ATOM 0 HA ASP A 15 -9.948 1.515 2.427 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.215 1.830 -0.359 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -8.692 0.259 0.214 1.00 0.00 H new ATOM 200 N SER A 16 -8.110 -0.201 2.916 1.00 0.00 N ATOM 201 CA SER A 16 -7.052 -0.985 3.529 1.00 0.00 C ATOM 202 C SER A 16 -6.426 -1.928 2.511 1.00 0.00 C ATOM 203 O SER A 16 -7.091 -2.375 1.587 1.00 0.00 O ATOM 204 CB SER A 16 -7.599 -1.775 4.714 1.00 0.00 C ATOM 205 OG SER A 16 -8.347 -0.933 5.574 1.00 0.00 O ATOM 0 H SER A 16 -9.027 -0.647 2.932 1.00 0.00 H new ATOM 0 HA SER A 16 -6.281 -0.303 3.887 1.00 0.00 H new ATOM 0 HB2 SER A 16 -8.229 -2.589 4.355 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.776 -2.229 5.266 1.00 0.00 H new ATOM 0 HG SER A 16 -8.691 -1.457 6.327 1.00 0.00 H new ATOM 211 N CYS A 17 -5.150 -2.220 2.688 1.00 0.00 N ATOM 212 CA CYS A 17 -4.434 -3.113 1.784 1.00 0.00 C ATOM 213 C CYS A 17 -4.933 -4.547 1.938 1.00 0.00 C ATOM 214 O CYS A 17 -5.209 -4.993 3.053 1.00 0.00 O ATOM 215 CB CYS A 17 -2.931 -3.089 2.083 1.00 0.00 C ATOM 216 SG CYS A 17 -2.200 -1.426 2.202 1.00 0.00 S ATOM 0 H CYS A 17 -4.583 -1.852 3.452 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.615 -2.767 0.766 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.753 -3.616 3.020 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.411 -3.644 1.302 1.00 0.00 H new ATOM 221 N CYS A 18 -5.010 -5.273 0.831 1.00 0.00 N ATOM 222 CA CYS A 18 -5.427 -6.667 0.862 1.00 0.00 C ATOM 223 C CYS A 18 -4.378 -7.462 1.605 1.00 0.00 C ATOM 224 O CYS A 18 -3.198 -7.142 1.541 1.00 0.00 O ATOM 225 CB CYS A 18 -5.585 -7.235 -0.555 1.00 0.00 C ATOM 226 SG CYS A 18 -6.789 -6.361 -1.607 1.00 0.00 S ATOM 0 H CYS A 18 -4.789 -4.919 -0.100 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.394 -6.735 1.361 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.613 -7.215 -1.048 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.883 -8.281 -0.480 1.00 0.00 H new ATOM 231 N LYS A 19 -4.794 -8.479 2.319 1.00 0.00 N ATOM 232 CA LYS A 19 -3.857 -9.289 3.066 1.00 0.00 C ATOM 233 C LYS A 19 -3.158 -10.284 2.140 1.00 0.00 C ATOM 234 O LYS A 19 -3.784 -10.835 1.233 1.00 0.00 O ATOM 235 CB LYS A 19 -4.577 -9.998 4.220 1.00 0.00 C ATOM 236 CG LYS A 19 -5.808 -10.808 3.815 1.00 0.00 C ATOM 237 CD LYS A 19 -5.445 -12.223 3.387 1.00 0.00 C ATOM 238 CE LYS A 19 -6.668 -13.008 2.942 1.00 0.00 C ATOM 239 NZ LYS A 19 -7.643 -13.200 4.052 1.00 0.00 N ATOM 0 H LYS A 19 -5.769 -8.766 2.400 1.00 0.00 H new ATOM 0 HA LYS A 19 -3.090 -8.646 3.496 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.870 -10.664 4.715 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -4.878 -9.251 4.954 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.505 -10.850 4.652 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -6.321 -10.302 2.997 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.723 -12.182 2.572 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.962 -12.741 4.216 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.155 -12.485 2.119 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -6.356 -13.981 2.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -8.384 -13.865 3.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -7.151 -13.583 4.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -8.076 -12.286 4.296 1.00 0.00 H new ATOM 253 N PRO A 20 -1.849 -10.512 2.335 1.00 0.00 N ATOM 254 CA PRO A 20 -1.055 -9.893 3.383 1.00 0.00 C ATOM 255 C PRO A 20 -0.157 -8.751 2.880 1.00 0.00 C ATOM 256 O PRO A 20 0.998 -8.637 3.297 1.00 0.00 O ATOM 257 CB PRO A 20 -0.198 -11.078 3.827 1.00 0.00 C ATOM 258 CG PRO A 20 0.001 -11.902 2.582 1.00 0.00 C ATOM 259 CD PRO A 20 -1.016 -11.432 1.560 1.00 0.00 C ATOM 0 HA PRO A 20 -1.665 -9.425 4.156 1.00 0.00 H new ATOM 0 HB2 PRO A 20 0.756 -10.744 4.236 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -0.695 -11.655 4.607 1.00 0.00 H new ATOM 0 HG2 PRO A 20 1.014 -11.780 2.199 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -0.133 -12.962 2.798 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -0.541 -10.934 0.715 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -1.597 -12.261 1.156 1.00 0.00 H new ATOM 267 N TYR A 21 -0.681 -7.909 1.995 1.00 0.00 N ATOM 268 CA TYR A 21 0.090 -6.786 1.467 1.00 0.00 C ATOM 269 C TYR A 21 0.262 -5.732 2.546 1.00 0.00 C ATOM 270 O TYR A 21 -0.631 -5.512 3.365 1.00 0.00 O ATOM 271 CB TYR A 21 -0.568 -6.154 0.230 1.00 0.00 C ATOM 272 CG TYR A 21 -0.852 -7.121 -0.907 1.00 0.00 C ATOM 273 CD1 TYR A 21 -1.727 -8.191 -0.756 1.00 0.00 C ATOM 274 CD2 TYR A 21 -0.243 -6.951 -2.137 1.00 0.00 C ATOM 275 CE1 TYR A 21 -1.983 -9.060 -1.799 1.00 0.00 C ATOM 276 CE2 TYR A 21 -0.492 -7.816 -3.183 1.00 0.00 C ATOM 277 CZ TYR A 21 -1.362 -8.866 -3.011 1.00 0.00 C ATOM 278 OH TYR A 21 -1.612 -9.718 -4.058 1.00 0.00 O ATOM 0 H TYR A 21 -1.630 -7.981 1.629 1.00 0.00 H new ATOM 0 HA TYR A 21 1.061 -7.174 1.159 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -1.505 -5.687 0.533 1.00 0.00 H new ATOM 0 HB3 TYR A 21 0.079 -5.359 -0.141 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.216 -8.346 0.195 1.00 0.00 H new ATOM 0 HD2 TYR A 21 0.440 -6.127 -2.281 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -2.666 -9.886 -1.664 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -0.004 -7.668 -4.135 1.00 0.00 H new ATOM 0 HH TYR A 21 -1.771 -9.197 -4.873 1.00 0.00 H new ATOM 288 N LEU A 22 1.413 -5.095 2.552 1.00 0.00 N ATOM 289 CA LEU A 22 1.712 -4.079 3.544 1.00 0.00 C ATOM 290 C LEU A 22 1.935 -2.720 2.894 1.00 0.00 C ATOM 291 O LEU A 22 2.664 -2.604 1.908 1.00 0.00 O ATOM 292 CB LEU A 22 2.952 -4.495 4.339 1.00 0.00 C ATOM 293 CG LEU A 22 3.421 -3.498 5.402 1.00 0.00 C ATOM 294 CD1 LEU A 22 2.374 -3.346 6.496 1.00 0.00 C ATOM 295 CD2 LEU A 22 4.751 -3.940 5.991 1.00 0.00 C ATOM 0 H LEU A 22 2.161 -5.262 1.879 1.00 0.00 H new ATOM 0 HA LEU A 22 0.859 -3.989 4.216 1.00 0.00 H new ATOM 0 HB2 LEU A 22 2.746 -5.448 4.826 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.770 -4.665 3.639 1.00 0.00 H new ATOM 0 HG LEU A 22 3.559 -2.527 4.927 1.00 0.00 H new ATOM 0 HD11 LEU A 22 2.727 -2.633 7.241 1.00 0.00 H new ATOM 0 HD12 LEU A 22 1.443 -2.984 6.060 1.00 0.00 H new ATOM 0 HD13 LEU A 22 2.201 -4.312 6.971 1.00 0.00 H new ATOM 0 HD21 LEU A 22 5.072 -3.221 6.745 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.637 -4.922 6.450 1.00 0.00 H new ATOM 0 HD23 LEU A 22 5.499 -3.994 5.200 1.00 0.00 H new ATOM 307 N CYS A 23 1.315 -1.695 3.463 1.00 0.00 N ATOM 308 CA CYS A 23 1.457 -0.337 2.960 1.00 0.00 C ATOM 309 C CYS A 23 2.861 0.172 3.269 1.00 0.00 C ATOM 310 O CYS A 23 3.282 0.180 4.426 1.00 0.00 O ATOM 311 CB CYS A 23 0.402 0.576 3.596 1.00 0.00 C ATOM 312 SG CYS A 23 0.413 2.287 2.973 1.00 0.00 S ATOM 0 H CYS A 23 0.706 -1.780 4.277 1.00 0.00 H new ATOM 0 HA CYS A 23 1.306 -0.332 1.881 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.585 0.146 3.423 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.558 0.594 4.675 1.00 0.00 H new ATOM 317 N SER A 24 3.593 0.567 2.240 1.00 0.00 N ATOM 318 CA SER A 24 4.952 1.044 2.430 1.00 0.00 C ATOM 319 C SER A 24 5.030 2.566 2.368 1.00 0.00 C ATOM 320 O SER A 24 4.593 3.187 1.397 1.00 0.00 O ATOM 321 CB SER A 24 5.891 0.412 1.394 1.00 0.00 C ATOM 322 OG SER A 24 5.437 0.637 0.068 1.00 0.00 O ATOM 0 H SER A 24 3.272 0.567 1.272 1.00 0.00 H new ATOM 0 HA SER A 24 5.273 0.741 3.427 1.00 0.00 H new ATOM 0 HB2 SER A 24 6.893 0.825 1.511 1.00 0.00 H new ATOM 0 HB3 SER A 24 5.965 -0.660 1.576 1.00 0.00 H new ATOM 0 HG SER A 24 4.510 0.330 -0.017 1.00 0.00 H new ATOM 328 N CYS A 25 5.609 3.149 3.406 1.00 0.00 N ATOM 329 CA CYS A 25 5.787 4.590 3.499 1.00 0.00 C ATOM 330 C CYS A 25 7.276 4.910 3.467 1.00 0.00 C ATOM 331 O CYS A 25 7.841 5.383 4.452 1.00 0.00 O ATOM 332 CB CYS A 25 5.163 5.139 4.786 1.00 0.00 C ATOM 333 SG CYS A 25 3.343 5.064 4.837 1.00 0.00 S ATOM 0 H CYS A 25 5.970 2.635 4.210 1.00 0.00 H new ATOM 0 HA CYS A 25 5.286 5.062 2.654 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.561 4.581 5.634 1.00 0.00 H new ATOM 0 HB3 CYS A 25 5.475 6.176 4.912 1.00 0.00 H new ATOM 338 N ILE A 26 7.911 4.610 2.339 1.00 0.00 N ATOM 339 CA ILE A 26 9.351 4.825 2.161 1.00 0.00 C ATOM 340 C ILE A 26 9.732 6.304 2.048 1.00 0.00 C ATOM 341 O ILE A 26 10.523 6.679 1.188 1.00 0.00 O ATOM 342 CB ILE A 26 9.872 4.076 0.917 1.00 0.00 C ATOM 343 CG1 ILE A 26 8.988 4.369 -0.302 1.00 0.00 C ATOM 344 CG2 ILE A 26 9.938 2.583 1.196 1.00 0.00 C ATOM 345 CD1 ILE A 26 9.490 3.744 -1.587 1.00 0.00 C ATOM 0 H ILE A 26 7.448 4.212 1.522 1.00 0.00 H new ATOM 0 HA ILE A 26 9.820 4.429 3.062 1.00 0.00 H new ATOM 0 HB ILE A 26 10.878 4.429 0.691 1.00 0.00 H new ATOM 0 HG12 ILE A 26 7.979 4.007 -0.103 1.00 0.00 H new ATOM 0 HG13 ILE A 26 8.918 5.448 -0.437 1.00 0.00 H new ATOM 0 HG21 ILE A 26 10.307 2.064 0.312 1.00 0.00 H new ATOM 0 HG22 ILE A 26 10.612 2.399 2.033 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.942 2.215 1.444 1.00 0.00 H new ATOM 0 HD11 ILE A 26 8.813 3.996 -2.403 1.00 0.00 H new ATOM 0 HD12 ILE A 26 10.486 4.125 -1.812 1.00 0.00 H new ATOM 0 HD13 ILE A 26 9.533 2.661 -1.472 1.00 0.00 H new ATOM 357 N PHE A 27 9.181 7.124 2.939 1.00 0.00 N ATOM 358 CA PHE A 27 9.460 8.563 2.982 1.00 0.00 C ATOM 359 C PHE A 27 9.058 9.269 1.688 1.00 0.00 C ATOM 360 O PHE A 27 9.525 10.369 1.400 1.00 0.00 O ATOM 361 CB PHE A 27 10.942 8.819 3.286 1.00 0.00 C ATOM 362 CG PHE A 27 11.324 8.594 4.725 1.00 0.00 C ATOM 363 CD1 PHE A 27 11.044 7.392 5.360 1.00 0.00 C ATOM 364 CD2 PHE A 27 11.965 9.591 5.443 1.00 0.00 C ATOM 365 CE1 PHE A 27 11.396 7.192 6.681 1.00 0.00 C ATOM 366 CE2 PHE A 27 12.318 9.395 6.765 1.00 0.00 C ATOM 367 CZ PHE A 27 12.033 8.194 7.384 1.00 0.00 C ATOM 0 H PHE A 27 8.526 6.811 3.655 1.00 0.00 H new ATOM 0 HA PHE A 27 8.853 8.980 3.785 1.00 0.00 H new ATOM 0 HB2 PHE A 27 11.548 8.169 2.655 1.00 0.00 H new ATOM 0 HB3 PHE A 27 11.185 9.846 3.013 1.00 0.00 H new ATOM 0 HD1 PHE A 27 10.545 6.604 4.815 1.00 0.00 H new ATOM 0 HD2 PHE A 27 12.191 10.532 4.964 1.00 0.00 H new ATOM 0 HE1 PHE A 27 11.173 6.252 7.163 1.00 0.00 H new ATOM 0 HE2 PHE A 27 12.816 10.181 7.313 1.00 0.00 H new ATOM 0 HZ PHE A 27 12.308 8.039 8.417 1.00 0.00 H new ATOM 377 N PHE A 28 8.170 8.648 0.928 1.00 0.00 N ATOM 378 CA PHE A 28 7.687 9.229 -0.314 1.00 0.00 C ATOM 379 C PHE A 28 6.174 9.220 -0.330 1.00 0.00 C ATOM 380 O PHE A 28 5.544 8.227 0.029 1.00 0.00 O ATOM 381 CB PHE A 28 8.206 8.474 -1.542 1.00 0.00 C ATOM 382 CG PHE A 28 9.612 8.826 -1.955 1.00 0.00 C ATOM 383 CD1 PHE A 28 10.681 8.648 -1.091 1.00 0.00 C ATOM 384 CD2 PHE A 28 9.861 9.338 -3.218 1.00 0.00 C ATOM 385 CE1 PHE A 28 11.967 8.973 -1.477 1.00 0.00 C ATOM 386 CE2 PHE A 28 11.145 9.666 -3.611 1.00 0.00 C ATOM 387 CZ PHE A 28 12.199 9.483 -2.739 1.00 0.00 C ATOM 0 H PHE A 28 7.768 7.738 1.151 1.00 0.00 H new ATOM 0 HA PHE A 28 8.061 10.252 -0.362 1.00 0.00 H new ATOM 0 HB2 PHE A 28 8.159 7.404 -1.339 1.00 0.00 H new ATOM 0 HB3 PHE A 28 7.537 8.669 -2.380 1.00 0.00 H new ATOM 0 HD1 PHE A 28 10.506 8.250 -0.102 1.00 0.00 H new ATOM 0 HD2 PHE A 28 9.040 9.483 -3.905 1.00 0.00 H new ATOM 0 HE1 PHE A 28 12.790 8.828 -0.793 1.00 0.00 H new ATOM 0 HE2 PHE A 28 11.323 10.065 -4.599 1.00 0.00 H new ATOM 0 HZ PHE A 28 13.203 9.738 -3.043 1.00 0.00 H new ATOM 397 N TYR A 29 5.604 10.331 -0.744 1.00 0.00 N ATOM 398 CA TYR A 29 4.161 10.468 -0.822 1.00 0.00 C ATOM 399 C TYR A 29 3.674 10.064 -2.211 1.00 0.00 C ATOM 400 O TYR A 29 4.201 10.545 -3.215 1.00 0.00 O ATOM 401 CB TYR A 29 3.745 11.911 -0.513 1.00 0.00 C ATOM 402 CG TYR A 29 2.255 12.085 -0.308 1.00 0.00 C ATOM 403 CD1 TYR A 29 1.594 11.409 0.711 1.00 0.00 C ATOM 404 CD2 TYR A 29 1.511 12.917 -1.135 1.00 0.00 C ATOM 405 CE1 TYR A 29 0.233 11.558 0.899 1.00 0.00 C ATOM 406 CE2 TYR A 29 0.150 13.071 -0.952 1.00 0.00 C ATOM 407 CZ TYR A 29 -0.484 12.389 0.066 1.00 0.00 C ATOM 408 OH TYR A 29 -1.839 12.537 0.250 1.00 0.00 O ATOM 0 H TYR A 29 6.121 11.161 -1.035 1.00 0.00 H new ATOM 0 HA TYR A 29 3.705 9.810 -0.082 1.00 0.00 H new ATOM 0 HB2 TYR A 29 4.268 12.246 0.383 1.00 0.00 H new ATOM 0 HB3 TYR A 29 4.068 12.556 -1.330 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.153 10.757 1.366 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.004 13.452 -1.933 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -0.266 11.026 1.695 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.415 13.722 -1.603 1.00 0.00 H new ATOM 0 HH TYR A 29 -2.008 12.942 1.126 1.00 0.00 H new ATOM 418 N PRO A 30 2.661 9.191 -2.296 1.00 0.00 N ATOM 419 CA PRO A 30 2.004 8.595 -1.148 1.00 0.00 C ATOM 420 C PRO A 30 2.544 7.205 -0.815 1.00 0.00 C ATOM 421 O PRO A 30 3.402 6.668 -1.519 1.00 0.00 O ATOM 422 CB PRO A 30 0.559 8.499 -1.636 1.00 0.00 C ATOM 423 CG PRO A 30 0.656 8.313 -3.124 1.00 0.00 C ATOM 424 CD PRO A 30 2.063 8.695 -3.541 1.00 0.00 C ATOM 0 HA PRO A 30 2.147 9.171 -0.233 1.00 0.00 H new ATOM 0 HB2 PRO A 30 0.040 7.662 -1.168 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -0.001 9.401 -1.388 1.00 0.00 H new ATOM 0 HG2 PRO A 30 0.443 7.279 -3.396 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -0.078 8.935 -3.637 1.00 0.00 H new ATOM 0 HD2 PRO A 30 2.611 7.840 -3.938 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.059 9.460 -4.318 1.00 0.00 H new ATOM 432 N CYS A 31 2.010 6.615 0.241 1.00 0.00 N ATOM 433 CA CYS A 31 2.402 5.277 0.641 1.00 0.00 C ATOM 434 C CYS A 31 1.673 4.284 -0.251 1.00 0.00 C ATOM 435 O CYS A 31 0.579 4.580 -0.719 1.00 0.00 O ATOM 436 CB CYS A 31 2.046 5.027 2.106 1.00 0.00 C ATOM 437 SG CYS A 31 2.767 6.224 3.274 1.00 0.00 S ATOM 0 H CYS A 31 1.302 7.044 0.837 1.00 0.00 H new ATOM 0 HA CYS A 31 3.481 5.161 0.535 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.961 5.044 2.211 1.00 0.00 H new ATOM 0 HB3 CYS A 31 2.377 4.026 2.381 1.00 0.00 H new ATOM 442 N SER A 32 2.263 3.130 -0.511 1.00 0.00 N ATOM 443 CA SER A 32 1.615 2.156 -1.379 1.00 0.00 C ATOM 444 C SER A 32 1.763 0.726 -0.865 1.00 0.00 C ATOM 445 O SER A 32 2.846 0.311 -0.446 1.00 0.00 O ATOM 446 CB SER A 32 2.181 2.279 -2.794 1.00 0.00 C ATOM 447 OG SER A 32 3.551 2.654 -2.761 1.00 0.00 O ATOM 0 H SER A 32 3.171 2.846 -0.143 1.00 0.00 H new ATOM 0 HA SER A 32 0.547 2.376 -1.387 1.00 0.00 H new ATOM 0 HB2 SER A 32 2.072 1.329 -3.317 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.611 3.019 -3.355 1.00 0.00 H new ATOM 0 HG SER A 32 4.012 2.147 -2.060 1.00 0.00 H new ATOM 453 N CYS A 33 0.662 -0.021 -0.905 1.00 0.00 N ATOM 454 CA CYS A 33 0.644 -1.406 -0.465 1.00 0.00 C ATOM 455 C CYS A 33 1.488 -2.244 -1.400 1.00 0.00 C ATOM 456 O CYS A 33 1.294 -2.208 -2.620 1.00 0.00 O ATOM 457 CB CYS A 33 -0.782 -1.962 -0.445 1.00 0.00 C ATOM 458 SG CYS A 33 -2.022 -0.833 0.272 1.00 0.00 S ATOM 0 H CYS A 33 -0.238 0.319 -1.243 1.00 0.00 H new ATOM 0 HA CYS A 33 1.047 -1.446 0.547 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.078 -2.206 -1.465 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.787 -2.894 0.120 1.00 0.00 H new ATOM 463 N ARG A 34 2.418 -2.983 -0.822 1.00 0.00 N ATOM 464 CA ARG A 34 3.316 -3.841 -1.570 1.00 0.00 C ATOM 465 C ARG A 34 3.018 -5.299 -1.260 1.00 0.00 C ATOM 466 O ARG A 34 2.657 -5.629 -0.129 1.00 0.00 O ATOM 467 CB ARG A 34 4.768 -3.523 -1.204 1.00 0.00 C ATOM 468 CG ARG A 34 5.170 -2.094 -1.517 1.00 0.00 C ATOM 469 CD ARG A 34 5.232 -1.853 -3.013 1.00 0.00 C ATOM 470 NE ARG A 34 5.010 -0.445 -3.350 1.00 0.00 N ATOM 471 CZ ARG A 34 5.018 0.041 -4.592 1.00 0.00 C ATOM 472 NH1 ARG A 34 5.316 -0.750 -5.619 1.00 0.00 N ATOM 473 NH2 ARG A 34 4.733 1.319 -4.806 1.00 0.00 N ATOM 0 H ARG A 34 2.571 -3.004 0.186 1.00 0.00 H new ATOM 0 HA ARG A 34 3.168 -3.664 -2.635 1.00 0.00 H new ATOM 0 HB2 ARG A 34 4.916 -3.709 -0.140 1.00 0.00 H new ATOM 0 HB3 ARG A 34 5.428 -4.204 -1.742 1.00 0.00 H new ATOM 0 HG2 ARG A 34 4.456 -1.406 -1.065 1.00 0.00 H new ATOM 0 HG3 ARG A 34 6.142 -1.882 -1.072 1.00 0.00 H new ATOM 0 HD2 ARG A 34 6.205 -2.168 -3.391 1.00 0.00 H new ATOM 0 HD3 ARG A 34 4.482 -2.468 -3.511 1.00 0.00 H new ATOM 0 HE ARG A 34 4.838 0.207 -2.584 1.00 0.00 H new ATOM 0 HH11 ARG A 34 5.539 -1.732 -5.458 1.00 0.00 H new ATOM 0 HH12 ARG A 34 5.321 -0.374 -6.567 1.00 0.00 H new ATOM 0 HH21 ARG A 34 4.508 1.930 -4.021 1.00 0.00 H new ATOM 0 HH22 ARG A 34 4.739 1.691 -5.756 1.00 0.00 H new ATOM 487 N PRO A 35 3.180 -6.193 -2.249 1.00 0.00 N ATOM 488 CA PRO A 35 2.947 -7.622 -2.057 1.00 0.00 C ATOM 489 C PRO A 35 3.875 -8.166 -0.989 1.00 0.00 C ATOM 490 O PRO A 35 4.996 -7.686 -0.845 1.00 0.00 O ATOM 491 CB PRO A 35 3.274 -8.254 -3.413 1.00 0.00 C ATOM 492 CG PRO A 35 3.305 -7.127 -4.389 1.00 0.00 C ATOM 493 CD PRO A 35 3.633 -5.883 -3.614 1.00 0.00 C ATOM 0 HA PRO A 35 1.928 -7.836 -1.734 1.00 0.00 H new ATOM 0 HB2 PRO A 35 4.233 -8.771 -3.382 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.522 -8.992 -3.692 1.00 0.00 H new ATOM 0 HG2 PRO A 35 4.051 -7.307 -5.163 1.00 0.00 H new ATOM 0 HG3 PRO A 35 2.343 -7.026 -4.892 1.00 0.00 H new ATOM 0 HD2 PRO A 35 4.700 -5.664 -3.642 1.00 0.00 H new ATOM 0 HD3 PRO A 35 3.118 -5.012 -4.019 1.00 0.00 H new ATOM 501 N LYS A 36 3.425 -9.146 -0.229 1.00 0.00 N ATOM 502 CA LYS A 36 4.267 -9.688 0.809 1.00 0.00 C ATOM 503 C LYS A 36 5.280 -10.657 0.217 1.00 0.00 C ATOM 504 O LYS A 36 4.981 -11.419 -0.699 1.00 0.00 O ATOM 505 CB LYS A 36 3.454 -10.354 1.920 1.00 0.00 C ATOM 506 CG LYS A 36 4.255 -10.532 3.204 1.00 0.00 C ATOM 507 CD LYS A 36 4.933 -9.226 3.610 1.00 0.00 C ATOM 508 CE LYS A 36 5.936 -9.426 4.737 1.00 0.00 C ATOM 509 NZ LYS A 36 6.755 -8.203 4.975 1.00 0.00 N ATOM 0 H LYS A 36 2.502 -9.572 -0.310 1.00 0.00 H new ATOM 0 HA LYS A 36 4.804 -8.856 1.265 1.00 0.00 H new ATOM 0 HB2 LYS A 36 2.569 -9.753 2.128 1.00 0.00 H new ATOM 0 HB3 LYS A 36 3.104 -11.327 1.576 1.00 0.00 H new ATOM 0 HG2 LYS A 36 3.596 -10.868 4.005 1.00 0.00 H new ATOM 0 HG3 LYS A 36 5.007 -11.308 3.063 1.00 0.00 H new ATOM 0 HD2 LYS A 36 5.441 -8.798 2.746 1.00 0.00 H new ATOM 0 HD3 LYS A 36 4.176 -8.507 3.923 1.00 0.00 H new ATOM 0 HE2 LYS A 36 5.406 -9.692 5.652 1.00 0.00 H new ATOM 0 HE3 LYS A 36 6.593 -10.261 4.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 7.184 -8.251 5.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 7.506 -8.143 4.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 6.148 -7.361 4.912 1.00 0.00 H new ATOM 523 N GLY A 37 6.480 -10.582 0.748 1.00 0.00 N ATOM 524 CA GLY A 37 7.585 -11.405 0.294 1.00 0.00 C ATOM 525 C GLY A 37 8.882 -10.621 0.307 1.00 0.00 C ATOM 526 O GLY A 37 9.781 -10.860 -0.495 1.00 0.00 O ATOM 0 H GLY A 37 6.720 -9.947 1.509 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.679 -12.282 0.935 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.384 -11.767 -0.714 1.00 0.00 H new ATOM 530 N TRP A 38 8.953 -9.691 1.254 1.00 0.00 N ATOM 531 CA TRP A 38 10.095 -8.826 1.472 1.00 0.00 C ATOM 532 C TRP A 38 9.775 -7.951 2.675 1.00 0.00 C ATOM 533 O TRP A 38 8.668 -8.143 3.246 1.00 0.00 O ATOM 534 CB TRP A 38 10.445 -7.965 0.235 1.00 0.00 C ATOM 535 CG TRP A 38 9.332 -7.102 -0.318 1.00 0.00 C ATOM 536 CD1 TRP A 38 8.010 -7.099 0.033 1.00 0.00 C ATOM 537 CD2 TRP A 38 9.472 -6.095 -1.331 1.00 0.00 C ATOM 538 NE1 TRP A 38 7.325 -6.168 -0.705 1.00 0.00 N ATOM 539 CE2 TRP A 38 8.199 -5.536 -1.547 1.00 0.00 C ATOM 540 CE3 TRP A 38 10.552 -5.614 -2.078 1.00 0.00 C ATOM 541 CZ2 TRP A 38 7.977 -4.523 -2.477 1.00 0.00 C ATOM 542 CZ3 TRP A 38 10.330 -4.608 -3.000 1.00 0.00 C ATOM 543 CH2 TRP A 38 9.051 -4.073 -3.193 1.00 0.00 C ATOM 544 OXT TRP A 38 10.602 -7.106 3.053 1.00 0.00 O ATOM 0 H TRP A 38 8.190 -9.517 1.909 1.00 0.00 H new ATOM 0 HA TRP A 38 10.979 -9.438 1.654 1.00 0.00 H new ATOM 0 HB2 TRP A 38 11.283 -7.318 0.495 1.00 0.00 H new ATOM 0 HB3 TRP A 38 10.789 -8.629 -0.558 1.00 0.00 H new ATOM 0 HD1 TRP A 38 7.569 -7.738 0.784 1.00 0.00 H new ATOM 0 HE1 TRP A 38 6.325 -5.977 -0.637 1.00 0.00 H new ATOM 0 HE3 TRP A 38 11.542 -6.021 -1.937 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 6.991 -4.108 -2.627 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 11.157 -4.229 -3.581 1.00 0.00 H new ATOM 0 HH2 TRP A 38 8.910 -3.289 -3.922 1.00 0.00 H new TER 555 TRP A 38