USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 352 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 5 SER OG : rot -23:sc= 0.644 USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -69:sc= 0.0518 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl -160:sc= -0.673 (180deg=-2.29!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 148:sc= 0.107 USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=-0.018) USER MOD Single : A 39 ASN : amide:sc= -3.93 K(o=-3.9,f=-5.6!) USER MOD Single : A 42 SER OG : rot 40:sc= 1.2 USER MOD Single : A 43 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.147) USER MOD Single : A 44 THR OG1 : rot 57:sc= 0.0243 USER MOD Single : A 46 GLN : amide:sc= -0.166 K(o=-0.17,f=-1.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 5 -16.714 -4.556 -8.702 1.00 0.00 N ATOM 2 CA SER A 5 -17.058 -5.731 -9.545 1.00 0.00 C ATOM 3 C SER A 5 -15.929 -6.064 -10.515 1.00 0.00 C ATOM 4 O SER A 5 -16.172 -6.523 -11.631 1.00 0.00 O ATOM 5 CB SER A 5 -18.341 -5.420 -10.316 1.00 0.00 C ATOM 6 OG SER A 5 -18.441 -4.037 -10.606 1.00 0.00 O ATOM 0 HA SER A 5 -17.206 -6.599 -8.903 1.00 0.00 H new ATOM 0 HB2 SER A 5 -18.358 -5.991 -11.244 1.00 0.00 H new ATOM 0 HB3 SER A 5 -19.205 -5.735 -9.732 1.00 0.00 H new ATOM 0 HG SER A 5 -17.893 -3.529 -9.972 1.00 0.00 H new ATOM 14 N GLN A 6 -14.695 -5.828 -10.083 1.00 0.00 N ATOM 15 CA GLN A 6 -13.529 -6.102 -10.915 1.00 0.00 C ATOM 16 C GLN A 6 -12.238 -5.819 -10.154 1.00 0.00 C ATOM 17 O GLN A 6 -11.879 -4.663 -9.930 1.00 0.00 O ATOM 18 CB GLN A 6 -13.577 -5.261 -12.192 1.00 0.00 C ATOM 19 CG GLN A 6 -13.952 -3.808 -11.949 1.00 0.00 C ATOM 20 CD GLN A 6 -13.597 -2.911 -13.119 1.00 0.00 C ATOM 21 OE1 GLN A 6 -12.546 -2.272 -13.128 1.00 0.00 O ATOM 22 NE2 GLN A 6 -14.477 -2.859 -14.112 1.00 0.00 N ATOM 0 H GLN A 6 -14.476 -5.448 -9.162 1.00 0.00 H new ATOM 0 HA GLN A 6 -13.547 -7.158 -11.184 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -12.603 -5.300 -12.680 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -14.296 -5.703 -12.882 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -15.023 -3.740 -11.756 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -13.443 -3.450 -11.054 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -15.336 -3.407 -14.061 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -14.294 -2.271 -14.925 1.00 0.00 H new ATOM 31 N GLY A 7 -11.544 -6.882 -9.760 1.00 0.00 N ATOM 32 CA GLY A 7 -10.301 -6.726 -9.030 1.00 0.00 C ATOM 33 C GLY A 7 -9.181 -6.191 -9.900 1.00 0.00 C ATOM 34 O GLY A 7 -8.985 -4.979 -9.997 1.00 0.00 O ATOM 0 H GLY A 7 -11.821 -7.848 -9.934 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.459 -6.050 -8.190 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.005 -7.689 -8.613 1.00 0.00 H new ATOM 38 N GLU A 8 -8.445 -7.096 -10.538 1.00 0.00 N ATOM 39 CA GLU A 8 -7.340 -6.714 -11.408 1.00 0.00 C ATOM 40 C GLU A 8 -6.420 -5.711 -10.720 1.00 0.00 C ATOM 41 O GLU A 8 -5.915 -4.781 -11.347 1.00 0.00 O ATOM 42 CB GLU A 8 -7.887 -6.135 -12.710 1.00 0.00 C ATOM 43 CG GLU A 8 -7.417 -6.878 -13.948 1.00 0.00 C ATOM 44 CD GLU A 8 -8.085 -6.385 -15.216 1.00 0.00 C ATOM 45 OE1 GLU A 8 -9.329 -6.453 -15.296 1.00 0.00 O ATOM 46 OE2 GLU A 8 -7.364 -5.930 -16.129 1.00 0.00 O ATOM 0 H GLU A 8 -8.595 -8.102 -10.468 1.00 0.00 H new ATOM 0 HA GLU A 8 -6.751 -7.603 -11.632 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -8.976 -6.153 -12.677 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -7.588 -5.090 -12.788 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -6.337 -6.767 -14.045 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -7.619 -7.942 -13.826 1.00 0.00 H new ATOM 53 N CYS A 9 -6.209 -5.912 -9.424 1.00 0.00 N ATOM 54 CA CYS A 9 -5.350 -5.030 -8.643 1.00 0.00 C ATOM 55 C CYS A 9 -4.686 -5.793 -7.494 1.00 0.00 C ATOM 56 O CYS A 9 -5.270 -5.955 -6.423 1.00 0.00 O ATOM 57 CB CYS A 9 -6.159 -3.846 -8.100 1.00 0.00 C ATOM 58 SG CYS A 9 -7.565 -4.324 -7.043 1.00 0.00 S ATOM 0 H CYS A 9 -6.621 -6.678 -8.892 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.565 -4.649 -9.297 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.494 -3.197 -7.530 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.533 -3.260 -8.940 1.00 0.00 H new ATOM 63 N PRO A 10 -3.449 -6.280 -7.704 1.00 0.00 N ATOM 64 CA PRO A 10 -2.705 -7.027 -6.684 1.00 0.00 C ATOM 65 C PRO A 10 -2.245 -6.126 -5.544 1.00 0.00 C ATOM 66 O PRO A 10 -2.821 -5.065 -5.312 1.00 0.00 O ATOM 67 CB PRO A 10 -1.492 -7.588 -7.447 1.00 0.00 C ATOM 68 CG PRO A 10 -1.773 -7.344 -8.894 1.00 0.00 C ATOM 69 CD PRO A 10 -2.677 -6.148 -8.946 1.00 0.00 C ATOM 0 HA PRO A 10 -3.317 -7.800 -6.219 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -0.572 -7.092 -7.138 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -1.363 -8.652 -7.248 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -0.850 -7.160 -9.444 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -2.248 -8.212 -9.351 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -2.114 -5.215 -8.977 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -3.319 -6.162 -9.827 1.00 0.00 H new ATOM 77 N GLU A 11 -1.202 -6.550 -4.837 1.00 0.00 N ATOM 78 CA GLU A 11 -0.666 -5.771 -3.731 1.00 0.00 C ATOM 79 C GLU A 11 -0.149 -4.431 -4.230 1.00 0.00 C ATOM 80 O GLU A 11 -0.274 -4.110 -5.412 1.00 0.00 O ATOM 81 CB GLU A 11 0.455 -6.539 -3.027 1.00 0.00 C ATOM 82 CG GLU A 11 1.488 -7.117 -3.980 1.00 0.00 C ATOM 83 CD GLU A 11 1.504 -8.633 -3.976 1.00 0.00 C ATOM 84 OE1 GLU A 11 1.160 -9.228 -2.933 1.00 0.00 O ATOM 85 OE2 GLU A 11 1.859 -9.226 -5.017 1.00 0.00 O ATOM 0 H GLU A 11 -0.713 -7.428 -5.012 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.468 -5.593 -3.015 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.954 -5.873 -2.324 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.018 -7.349 -2.443 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.283 -6.763 -4.990 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.476 -6.747 -3.707 1.00 0.00 H new ATOM 92 N GLY A 12 0.418 -3.644 -3.325 1.00 0.00 N ATOM 93 CA GLY A 12 0.927 -2.339 -3.701 1.00 0.00 C ATOM 94 C GLY A 12 -0.107 -1.546 -4.473 1.00 0.00 C ATOM 95 O GLY A 12 0.200 -0.925 -5.491 1.00 0.00 O ATOM 0 H GLY A 12 0.534 -3.884 -2.341 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.217 -1.788 -2.806 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.825 -2.458 -4.308 1.00 0.00 H new ATOM 99 N ARG A 13 -1.345 -1.600 -3.995 1.00 0.00 N ATOM 100 CA ARG A 13 -2.454 -0.912 -4.646 1.00 0.00 C ATOM 101 C ARG A 13 -3.388 -0.268 -3.621 1.00 0.00 C ATOM 102 O ARG A 13 -3.254 -0.485 -2.420 1.00 0.00 O ATOM 103 CB ARG A 13 -3.227 -1.922 -5.502 1.00 0.00 C ATOM 104 CG ARG A 13 -4.724 -1.940 -5.243 1.00 0.00 C ATOM 105 CD ARG A 13 -5.220 -3.335 -4.904 1.00 0.00 C ATOM 106 NE ARG A 13 -6.562 -3.315 -4.328 1.00 0.00 N ATOM 107 CZ ARG A 13 -7.092 -4.329 -3.648 1.00 0.00 C ATOM 108 NH1 ARG A 13 -6.395 -5.442 -3.456 1.00 0.00 N ATOM 109 NH2 ARG A 13 -8.319 -4.230 -3.157 1.00 0.00 N ATOM 0 H ARG A 13 -1.607 -2.116 -3.155 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.055 -0.115 -5.274 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.054 -1.697 -6.554 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.826 -2.919 -5.319 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.959 -1.261 -4.423 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.250 -1.571 -6.124 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.222 -3.948 -5.805 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.531 -3.804 -4.201 1.00 0.00 H new ATOM 0 HE ARG A 13 -7.126 -2.475 -4.454 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -5.450 -5.523 -3.830 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -6.805 -6.217 -2.934 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -8.858 -3.376 -3.300 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -8.724 -5.008 -2.636 1.00 0.00 H new ATOM 123 N ALA A 14 -4.374 0.482 -4.121 1.00 0.00 N ATOM 124 CA ALA A 14 -5.366 1.108 -3.265 1.00 0.00 C ATOM 125 C ALA A 14 -6.778 0.852 -3.800 1.00 0.00 C ATOM 126 O ALA A 14 -6.956 0.122 -4.776 1.00 0.00 O ATOM 127 CB ALA A 14 -5.103 2.595 -3.119 1.00 0.00 C ATOM 0 H ALA A 14 -4.500 0.666 -5.116 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.289 0.659 -2.275 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.861 3.037 -2.473 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.117 2.749 -2.679 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.141 3.069 -4.100 1.00 0.00 H new ATOM 133 N TYR A 15 -7.780 1.447 -3.153 1.00 0.00 N ATOM 134 CA TYR A 15 -9.173 1.273 -3.565 1.00 0.00 C ATOM 135 C TYR A 15 -9.993 2.517 -3.234 1.00 0.00 C ATOM 136 O TYR A 15 -10.156 2.871 -2.066 1.00 0.00 O ATOM 137 CB TYR A 15 -9.773 0.042 -2.878 1.00 0.00 C ATOM 138 CG TYR A 15 -11.274 -0.080 -3.034 1.00 0.00 C ATOM 139 CD1 TYR A 15 -11.842 -0.413 -4.257 1.00 0.00 C ATOM 140 CD2 TYR A 15 -12.122 0.138 -1.954 1.00 0.00 C ATOM 141 CE1 TYR A 15 -13.212 -0.526 -4.400 1.00 0.00 C ATOM 142 CE2 TYR A 15 -13.492 0.028 -2.090 1.00 0.00 C ATOM 143 CZ TYR A 15 -14.032 -0.304 -3.315 1.00 0.00 C ATOM 144 OH TYR A 15 -15.396 -0.416 -3.453 1.00 0.00 O ATOM 0 H TYR A 15 -7.653 2.053 -2.342 1.00 0.00 H new ATOM 0 HA TYR A 15 -9.200 1.124 -4.644 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -9.302 -0.853 -3.284 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -9.530 0.077 -1.816 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -11.203 -0.586 -5.110 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -11.703 0.398 -0.993 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -13.638 -0.787 -5.358 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -14.137 0.201 -1.241 1.00 0.00 H new ATOM 0 HH TYR A 15 -15.828 -0.229 -2.594 1.00 0.00 H new ATOM 154 N SER A 16 -10.496 3.188 -4.267 1.00 0.00 N ATOM 155 CA SER A 16 -11.283 4.402 -4.078 1.00 0.00 C ATOM 156 C SER A 16 -12.775 4.093 -4.029 1.00 0.00 C ATOM 157 O SER A 16 -13.391 3.793 -5.051 1.00 0.00 O ATOM 158 CB SER A 16 -10.994 5.405 -5.200 1.00 0.00 C ATOM 159 OG SER A 16 -10.214 4.815 -6.227 1.00 0.00 O ATOM 0 H SER A 16 -10.373 2.912 -5.241 1.00 0.00 H new ATOM 0 HA SER A 16 -10.994 4.840 -3.123 1.00 0.00 H new ATOM 0 HB2 SER A 16 -11.933 5.769 -5.617 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.470 6.269 -4.793 1.00 0.00 H new ATOM 0 HG SER A 16 -9.309 4.644 -5.893 1.00 0.00 H new ATOM 165 N GLN A 17 -13.351 4.178 -2.834 1.00 0.00 N ATOM 166 CA GLN A 17 -14.772 3.916 -2.658 1.00 0.00 C ATOM 167 C GLN A 17 -15.602 4.937 -3.425 1.00 0.00 C ATOM 168 O GLN A 17 -16.704 4.639 -3.884 1.00 0.00 O ATOM 169 CB GLN A 17 -15.141 3.943 -1.171 1.00 0.00 C ATOM 170 CG GLN A 17 -15.396 2.563 -0.585 1.00 0.00 C ATOM 171 CD GLN A 17 -16.786 2.427 0.006 1.00 0.00 C ATOM 172 OE1 GLN A 17 -17.032 2.831 1.142 1.00 0.00 O ATOM 173 NE2 GLN A 17 -17.703 1.853 -0.765 1.00 0.00 N ATOM 0 H GLN A 17 -12.856 4.425 -1.977 1.00 0.00 H new ATOM 0 HA GLN A 17 -14.990 2.924 -3.053 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -14.337 4.423 -0.614 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -16.032 4.557 -1.037 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -15.261 1.812 -1.363 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -14.655 2.358 0.188 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -17.454 1.533 -1.701 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -18.656 1.732 -0.421 1.00 0.00 H new ATOM 182 N ASP A 18 -15.056 6.137 -3.567 1.00 0.00 N ATOM 183 CA ASP A 18 -15.736 7.205 -4.287 1.00 0.00 C ATOM 184 C ASP A 18 -15.892 6.835 -5.757 1.00 0.00 C ATOM 185 O ASP A 18 -17.006 6.778 -6.280 1.00 0.00 O ATOM 186 CB ASP A 18 -14.959 8.516 -4.156 1.00 0.00 C ATOM 187 CG ASP A 18 -15.872 9.714 -3.988 1.00 0.00 C ATOM 188 OD1 ASP A 18 -16.291 10.290 -5.014 1.00 0.00 O ATOM 189 OD2 ASP A 18 -16.169 10.077 -2.830 1.00 0.00 O ATOM 0 H ASP A 18 -14.143 6.396 -3.193 1.00 0.00 H new ATOM 0 HA ASP A 18 -16.726 7.340 -3.851 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -14.286 8.453 -3.301 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -14.338 8.657 -5.041 1.00 0.00 H new ATOM 194 N LEU A 19 -14.767 6.574 -6.414 1.00 0.00 N ATOM 195 CA LEU A 19 -14.771 6.197 -7.820 1.00 0.00 C ATOM 196 C LEU A 19 -15.352 4.799 -8.004 1.00 0.00 C ATOM 197 O LEU A 19 -15.859 4.460 -9.073 1.00 0.00 O ATOM 198 CB LEU A 19 -13.352 6.251 -8.389 1.00 0.00 C ATOM 199 CG LEU A 19 -12.979 7.568 -9.073 1.00 0.00 C ATOM 200 CD1 LEU A 19 -13.821 7.779 -10.321 1.00 0.00 C ATOM 201 CD2 LEU A 19 -13.146 8.734 -8.110 1.00 0.00 C ATOM 0 H LEU A 19 -13.839 6.617 -5.993 1.00 0.00 H new ATOM 0 HA LEU A 19 -15.398 6.907 -8.360 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -12.645 6.066 -7.580 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -13.234 5.440 -9.107 1.00 0.00 H new ATOM 0 HG LEU A 19 -11.932 7.517 -9.372 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -13.541 8.721 -10.794 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -13.651 6.958 -11.018 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -14.876 7.810 -10.047 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -12.876 9.663 -8.613 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -14.184 8.788 -7.780 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -12.498 8.588 -7.246 1.00 0.00 H new ATOM 213 N GLY A 20 -15.274 3.995 -6.951 1.00 0.00 N ATOM 214 CA GLY A 20 -15.792 2.642 -7.008 1.00 0.00 C ATOM 215 C GLY A 20 -14.909 1.715 -7.821 1.00 0.00 C ATOM 216 O GLY A 20 -15.398 0.978 -8.676 1.00 0.00 O ATOM 0 H GLY A 20 -14.860 4.257 -6.056 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -15.889 2.251 -5.995 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -16.792 2.657 -7.441 1.00 0.00 H new ATOM 220 N LYS A 21 -13.607 1.752 -7.556 1.00 0.00 N ATOM 221 CA LYS A 21 -12.660 0.906 -8.274 1.00 0.00 C ATOM 222 C LYS A 21 -11.322 0.844 -7.547 1.00 0.00 C ATOM 223 O LYS A 21 -10.965 1.758 -6.804 1.00 0.00 O ATOM 224 CB LYS A 21 -12.458 1.424 -9.699 1.00 0.00 C ATOM 225 CG LYS A 21 -11.809 2.798 -9.762 1.00 0.00 C ATOM 226 CD LYS A 21 -11.890 3.390 -11.161 1.00 0.00 C ATOM 227 CE LYS A 21 -10.553 3.962 -11.606 1.00 0.00 C ATOM 228 NZ LYS A 21 -10.256 3.636 -13.028 1.00 0.00 N ATOM 0 H LYS A 21 -13.184 2.357 -6.852 1.00 0.00 H new ATOM 0 HA LYS A 21 -13.074 -0.101 -8.317 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -11.841 0.715 -10.250 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -13.424 1.464 -10.202 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -12.300 3.466 -9.054 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -10.765 2.723 -9.458 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -12.209 2.621 -11.864 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -12.647 4.174 -11.181 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -10.559 5.044 -11.475 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -9.760 3.569 -10.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -9.337 4.043 -13.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -10.225 2.603 -13.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -10.999 4.033 -13.638 1.00 0.00 H new ATOM 242 N CYS A 22 -10.584 -0.240 -7.768 1.00 0.00 N ATOM 243 CA CYS A 22 -9.284 -0.418 -7.134 1.00 0.00 C ATOM 244 C CYS A 22 -8.157 -0.214 -8.140 1.00 0.00 C ATOM 245 O CYS A 22 -8.141 -0.834 -9.203 1.00 0.00 O ATOM 246 CB CYS A 22 -9.181 -1.811 -6.508 1.00 0.00 C ATOM 247 SG CYS A 22 -9.096 -3.173 -7.717 1.00 0.00 S ATOM 0 H CYS A 22 -10.864 -1.006 -8.380 1.00 0.00 H new ATOM 0 HA CYS A 22 -9.186 0.331 -6.348 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -8.295 -1.847 -5.875 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -10.043 -1.970 -5.860 1.00 0.00 H new ATOM 252 N MET A 23 -7.214 0.658 -7.798 1.00 0.00 N ATOM 253 CA MET A 23 -6.088 0.941 -8.665 1.00 0.00 C ATOM 254 C MET A 23 -4.780 0.730 -7.901 1.00 0.00 C ATOM 255 O MET A 23 -4.789 0.538 -6.686 1.00 0.00 O ATOM 256 CB MET A 23 -6.217 2.369 -9.216 1.00 0.00 C ATOM 257 CG MET A 23 -4.937 3.180 -9.194 1.00 0.00 C ATOM 258 SD MET A 23 -5.223 4.912 -9.605 1.00 0.00 S ATOM 259 CE MET A 23 -4.559 4.979 -11.268 1.00 0.00 C ATOM 0 H MET A 23 -7.212 1.180 -6.922 1.00 0.00 H new ATOM 0 HA MET A 23 -6.081 0.257 -9.513 1.00 0.00 H new ATOM 0 HB2 MET A 23 -6.578 2.315 -10.243 1.00 0.00 H new ATOM 0 HB3 MET A 23 -6.975 2.898 -8.639 1.00 0.00 H new ATOM 0 HG2 MET A 23 -4.483 3.113 -8.205 1.00 0.00 H new ATOM 0 HG3 MET A 23 -4.226 2.753 -9.901 1.00 0.00 H new ATOM 0 HE1 MET A 23 -4.333 6.013 -11.528 1.00 0.00 H new ATOM 0 HE2 MET A 23 -3.647 4.384 -11.320 1.00 0.00 H new ATOM 0 HE3 MET A 23 -5.293 4.581 -11.969 1.00 0.00 H new ATOM 269 N GLU A 24 -3.663 0.743 -8.617 1.00 0.00 N ATOM 270 CA GLU A 24 -2.362 0.526 -8.003 1.00 0.00 C ATOM 271 C GLU A 24 -1.945 1.676 -7.098 1.00 0.00 C ATOM 272 O GLU A 24 -2.431 2.800 -7.212 1.00 0.00 O ATOM 273 CB GLU A 24 -1.291 0.331 -9.073 1.00 0.00 C ATOM 274 CG GLU A 24 -0.985 1.596 -9.844 1.00 0.00 C ATOM 275 CD GLU A 24 -0.704 1.339 -11.312 1.00 0.00 C ATOM 276 OE1 GLU A 24 -1.279 0.378 -11.866 1.00 0.00 O ATOM 277 OE2 GLU A 24 0.090 2.097 -11.906 1.00 0.00 O ATOM 0 H GLU A 24 -3.633 0.902 -9.624 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.456 -0.372 -7.393 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -0.377 -0.030 -8.602 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -1.618 -0.442 -9.769 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.827 2.282 -9.755 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.123 2.089 -9.395 1.00 0.00 H new ATOM 284 N CYS A 25 -1.013 1.361 -6.213 1.00 0.00 N ATOM 285 CA CYS A 25 -0.463 2.330 -5.273 1.00 0.00 C ATOM 286 C CYS A 25 0.772 2.986 -5.863 1.00 0.00 C ATOM 287 O CYS A 25 1.021 4.173 -5.647 1.00 0.00 O ATOM 288 CB CYS A 25 -0.113 1.645 -3.948 1.00 0.00 C ATOM 289 SG CYS A 25 0.876 2.661 -2.801 1.00 0.00 S ATOM 0 H CYS A 25 -0.615 0.426 -6.124 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.214 3.097 -5.083 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.038 1.355 -3.449 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.434 0.727 -4.163 1.00 0.00 H new ATOM 294 N SER A 26 1.535 2.213 -6.629 1.00 0.00 N ATOM 295 CA SER A 26 2.734 2.731 -7.271 1.00 0.00 C ATOM 296 C SER A 26 2.405 4.000 -8.051 1.00 0.00 C ATOM 297 O SER A 26 3.281 4.818 -8.329 1.00 0.00 O ATOM 298 CB SER A 26 3.334 1.680 -8.207 1.00 0.00 C ATOM 299 OG SER A 26 2.575 1.563 -9.397 1.00 0.00 O ATOM 0 H SER A 26 1.344 1.229 -6.819 1.00 0.00 H new ATOM 0 HA SER A 26 3.466 2.970 -6.500 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.361 1.951 -8.452 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.371 0.716 -7.700 1.00 0.00 H new ATOM 0 HG SER A 26 2.981 0.886 -9.978 1.00 0.00 H new ATOM 305 N VAL A 27 1.125 4.157 -8.395 1.00 0.00 N ATOM 306 CA VAL A 27 0.672 5.324 -9.134 1.00 0.00 C ATOM 307 C VAL A 27 0.746 6.576 -8.271 1.00 0.00 C ATOM 308 O VAL A 27 1.185 7.636 -8.715 1.00 0.00 O ATOM 309 CB VAL A 27 -0.773 5.127 -9.644 1.00 0.00 C ATOM 310 CG1 VAL A 27 -1.804 5.599 -8.625 1.00 0.00 C ATOM 311 CG2 VAL A 27 -0.972 5.832 -10.976 1.00 0.00 C ATOM 0 H VAL A 27 0.389 3.488 -8.171 1.00 0.00 H new ATOM 0 HA VAL A 27 1.334 5.448 -9.991 1.00 0.00 H new ATOM 0 HB VAL A 27 -0.925 4.057 -9.789 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.807 5.443 -9.023 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.688 5.033 -7.701 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.655 6.660 -8.422 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.996 5.681 -11.318 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -0.783 6.899 -10.855 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -0.280 5.422 -11.712 1.00 0.00 H new ATOM 321 N CYS A 28 0.300 6.429 -7.034 1.00 0.00 N ATOM 322 CA CYS A 28 0.288 7.526 -6.068 1.00 0.00 C ATOM 323 C CYS A 28 1.589 8.324 -6.116 1.00 0.00 C ATOM 324 O CYS A 28 2.583 7.951 -5.494 1.00 0.00 O ATOM 325 CB CYS A 28 0.060 6.984 -4.655 1.00 0.00 C ATOM 326 SG CYS A 28 -0.722 8.173 -3.516 1.00 0.00 S ATOM 0 H CYS A 28 -0.064 5.549 -6.668 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.530 8.195 -6.334 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.564 6.092 -4.716 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.018 6.674 -4.238 1.00 0.00 H new ATOM 331 N LYS A 29 1.570 9.425 -6.861 1.00 0.00 N ATOM 332 CA LYS A 29 2.743 10.280 -6.996 1.00 0.00 C ATOM 333 C LYS A 29 2.334 11.732 -7.226 1.00 0.00 C ATOM 334 O LYS A 29 2.699 12.619 -6.455 1.00 0.00 O ATOM 335 CB LYS A 29 3.620 9.795 -8.151 1.00 0.00 C ATOM 336 CG LYS A 29 5.051 10.305 -8.087 1.00 0.00 C ATOM 337 CD LYS A 29 5.993 9.252 -7.527 1.00 0.00 C ATOM 338 CE LYS A 29 7.255 9.880 -6.958 1.00 0.00 C ATOM 339 NZ LYS A 29 7.705 9.191 -5.717 1.00 0.00 N ATOM 0 H LYS A 29 0.753 9.746 -7.381 1.00 0.00 H new ATOM 0 HA LYS A 29 3.312 10.225 -6.068 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.632 8.705 -8.154 1.00 0.00 H new ATOM 0 HB3 LYS A 29 3.173 10.111 -9.093 1.00 0.00 H new ATOM 0 HG2 LYS A 29 5.380 10.595 -9.085 1.00 0.00 H new ATOM 0 HG3 LYS A 29 5.092 11.199 -7.465 1.00 0.00 H new ATOM 0 HD2 LYS A 29 5.484 8.685 -6.748 1.00 0.00 H new ATOM 0 HD3 LYS A 29 6.259 8.545 -8.313 1.00 0.00 H new ATOM 0 HE2 LYS A 29 8.049 9.840 -7.704 1.00 0.00 H new ATOM 0 HE3 LYS A 29 7.072 10.933 -6.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 8.568 9.648 -5.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 6.958 9.251 -4.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 7.904 8.192 -5.927 1.00 0.00 H new ATOM 353 N ASN A 30 1.575 11.965 -8.292 1.00 0.00 N ATOM 354 CA ASN A 30 1.115 13.309 -8.624 1.00 0.00 C ATOM 355 C ASN A 30 -0.226 13.262 -9.348 1.00 0.00 C ATOM 356 O ASN A 30 -0.314 12.798 -10.484 1.00 0.00 O ATOM 357 CB ASN A 30 2.150 14.027 -9.491 1.00 0.00 C ATOM 358 CG ASN A 30 1.919 15.524 -9.546 1.00 0.00 C ATOM 359 OD1 ASN A 30 2.435 16.275 -8.718 1.00 0.00 O ATOM 360 ND2 ASN A 30 1.141 15.968 -10.526 1.00 0.00 N ATOM 0 H ASN A 30 1.266 11.241 -8.940 1.00 0.00 H new ATOM 0 HA ASN A 30 0.986 13.861 -7.693 1.00 0.00 H new ATOM 0 HB2 ASN A 30 3.148 13.830 -9.099 1.00 0.00 H new ATOM 0 HB3 ASN A 30 2.119 13.620 -10.502 1.00 0.00 H new ATOM 0 HD21 ASN A 30 0.951 16.966 -10.614 1.00 0.00 H new ATOM 0 HD22 ASN A 30 0.733 15.311 -11.191 1.00 0.00 H new ATOM 367 N SER A 31 -1.270 13.743 -8.681 1.00 0.00 N ATOM 368 CA SER A 31 -2.608 13.757 -9.259 1.00 0.00 C ATOM 369 C SER A 31 -3.582 14.506 -8.356 1.00 0.00 C ATOM 370 O SER A 31 -3.177 15.142 -7.382 1.00 0.00 O ATOM 371 CB SER A 31 -3.102 12.325 -9.484 1.00 0.00 C ATOM 372 OG SER A 31 -3.328 11.664 -8.251 1.00 0.00 O ATOM 0 H SER A 31 -1.215 14.129 -7.738 1.00 0.00 H new ATOM 0 HA SER A 31 -2.559 14.273 -10.218 1.00 0.00 H new ATOM 0 HB2 SER A 31 -4.024 12.342 -10.065 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.367 11.771 -10.068 1.00 0.00 H new ATOM 0 HG SER A 31 -3.644 10.752 -8.422 1.00 0.00 H new ATOM 378 N GLU A 32 -4.868 14.428 -8.684 1.00 0.00 N ATOM 379 CA GLU A 32 -5.898 15.100 -7.900 1.00 0.00 C ATOM 380 C GLU A 32 -5.887 14.610 -6.456 1.00 0.00 C ATOM 381 O GLU A 32 -5.050 13.791 -6.074 1.00 0.00 O ATOM 382 CB GLU A 32 -7.276 14.864 -8.522 1.00 0.00 C ATOM 383 CG GLU A 32 -7.710 13.407 -8.506 1.00 0.00 C ATOM 384 CD GLU A 32 -7.516 12.727 -9.848 1.00 0.00 C ATOM 385 OE1 GLU A 32 -7.795 13.368 -10.883 1.00 0.00 O ATOM 386 OE2 GLU A 32 -7.086 11.555 -9.862 1.00 0.00 O ATOM 0 H GLU A 32 -5.221 13.907 -9.486 1.00 0.00 H new ATOM 0 HA GLU A 32 -5.684 16.169 -7.903 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -8.014 15.460 -7.986 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -7.266 15.220 -9.552 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -7.142 12.871 -7.745 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -8.760 13.347 -8.221 1.00 0.00 H new ATOM 393 N LYS A 33 -6.820 15.114 -5.657 1.00 0.00 N ATOM 394 CA LYS A 33 -6.916 14.727 -4.254 1.00 0.00 C ATOM 395 C LYS A 33 -7.348 13.270 -4.121 1.00 0.00 C ATOM 396 O LYS A 33 -8.491 12.981 -3.765 1.00 0.00 O ATOM 397 CB LYS A 33 -7.902 15.635 -3.516 1.00 0.00 C ATOM 398 CG LYS A 33 -9.219 15.829 -4.252 1.00 0.00 C ATOM 399 CD LYS A 33 -9.429 17.282 -4.651 1.00 0.00 C ATOM 400 CE LYS A 33 -10.303 18.018 -3.648 1.00 0.00 C ATOM 401 NZ LYS A 33 -9.660 19.271 -3.166 1.00 0.00 N ATOM 0 H LYS A 33 -7.521 15.792 -5.956 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.929 14.837 -3.805 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -8.104 15.213 -2.531 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -7.438 16.608 -3.357 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -9.235 15.201 -5.143 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -10.043 15.503 -3.617 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -8.463 17.782 -4.728 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -9.891 17.326 -5.637 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -11.262 18.256 -4.108 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -10.509 17.366 -2.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -10.288 19.743 -2.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -8.757 19.042 -2.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -9.486 19.904 -3.972 1.00 0.00 H new ATOM 415 N SER A 34 -6.427 12.355 -4.408 1.00 0.00 N ATOM 416 CA SER A 34 -6.713 10.926 -4.319 1.00 0.00 C ATOM 417 C SER A 34 -7.211 10.559 -2.925 1.00 0.00 C ATOM 418 O SER A 34 -6.658 11.004 -1.919 1.00 0.00 O ATOM 419 CB SER A 34 -5.462 10.113 -4.657 1.00 0.00 C ATOM 420 OG SER A 34 -4.283 10.829 -4.334 1.00 0.00 O ATOM 0 H SER A 34 -5.477 12.577 -4.704 1.00 0.00 H new ATOM 0 HA SER A 34 -7.496 10.690 -5.040 1.00 0.00 H new ATOM 0 HB2 SER A 34 -5.479 9.170 -4.110 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.461 9.866 -5.719 1.00 0.00 H new ATOM 0 HG SER A 34 -3.582 10.200 -4.064 1.00 0.00 H new ATOM 426 N ASP A 35 -8.262 9.747 -2.873 1.00 0.00 N ATOM 427 CA ASP A 35 -8.838 9.325 -1.601 1.00 0.00 C ATOM 428 C ASP A 35 -8.578 7.842 -1.332 1.00 0.00 C ATOM 429 O ASP A 35 -8.928 7.331 -0.269 1.00 0.00 O ATOM 430 CB ASP A 35 -10.345 9.600 -1.588 1.00 0.00 C ATOM 431 CG ASP A 35 -10.703 10.814 -0.754 1.00 0.00 C ATOM 432 OD1 ASP A 35 -9.893 11.763 -0.708 1.00 0.00 O ATOM 433 OD2 ASP A 35 -11.793 10.815 -0.145 1.00 0.00 O ATOM 0 H ASP A 35 -8.732 9.369 -3.696 1.00 0.00 H new ATOM 0 HA ASP A 35 -8.357 9.901 -0.811 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -10.693 9.749 -2.610 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -10.868 8.727 -1.197 1.00 0.00 H new ATOM 438 N PHE A 36 -7.977 7.151 -2.298 1.00 0.00 N ATOM 439 CA PHE A 36 -7.696 5.728 -2.144 1.00 0.00 C ATOM 440 C PHE A 36 -6.250 5.462 -1.770 1.00 0.00 C ATOM 441 O PHE A 36 -5.918 4.368 -1.321 1.00 0.00 O ATOM 442 CB PHE A 36 -8.078 4.966 -3.417 1.00 0.00 C ATOM 443 CG PHE A 36 -6.997 4.885 -4.462 1.00 0.00 C ATOM 444 CD1 PHE A 36 -6.122 5.939 -4.674 1.00 0.00 C ATOM 445 CD2 PHE A 36 -6.861 3.741 -5.231 1.00 0.00 C ATOM 446 CE1 PHE A 36 -5.131 5.850 -5.633 1.00 0.00 C ATOM 447 CE2 PHE A 36 -5.874 3.646 -6.190 1.00 0.00 C ATOM 448 CZ PHE A 36 -5.008 4.702 -6.391 1.00 0.00 C ATOM 0 H PHE A 36 -7.678 7.550 -3.188 1.00 0.00 H new ATOM 0 HA PHE A 36 -8.308 5.365 -1.318 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -8.372 3.953 -3.141 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -8.953 5.443 -3.858 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -6.216 6.839 -4.084 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -7.537 2.912 -5.078 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -4.454 6.677 -5.789 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -5.779 2.748 -6.782 1.00 0.00 H new ATOM 0 HZ PHE A 36 -4.234 4.631 -7.141 1.00 0.00 H new ATOM 458 N CYS A 37 -5.392 6.460 -1.915 1.00 0.00 N ATOM 459 CA CYS A 37 -3.996 6.285 -1.548 1.00 0.00 C ATOM 460 C CYS A 37 -3.868 5.914 -0.073 1.00 0.00 C ATOM 461 O CYS A 37 -2.765 5.673 0.420 1.00 0.00 O ATOM 462 CB CYS A 37 -3.191 7.547 -1.856 1.00 0.00 C ATOM 463 SG CYS A 37 -2.697 7.706 -3.604 1.00 0.00 S ATOM 0 H CYS A 37 -5.631 7.383 -2.277 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.590 5.468 -2.144 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.781 8.419 -1.576 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.296 7.555 -1.234 1.00 0.00 H new ATOM 468 N GLN A 38 -5.002 5.838 0.623 1.00 0.00 N ATOM 469 CA GLN A 38 -5.008 5.463 2.021 1.00 0.00 C ATOM 470 C GLN A 38 -5.220 3.963 2.150 1.00 0.00 C ATOM 471 O GLN A 38 -5.051 3.388 3.226 1.00 0.00 O ATOM 472 CB GLN A 38 -6.105 6.217 2.778 1.00 0.00 C ATOM 473 CG GLN A 38 -6.702 7.380 2.002 1.00 0.00 C ATOM 474 CD GLN A 38 -7.688 8.189 2.823 1.00 0.00 C ATOM 475 OE1 GLN A 38 -8.580 7.636 3.465 1.00 0.00 O ATOM 476 NE2 GLN A 38 -7.529 9.508 2.805 1.00 0.00 N ATOM 0 H GLN A 38 -5.924 6.033 0.234 1.00 0.00 H new ATOM 0 HA GLN A 38 -4.045 5.729 2.458 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -6.901 5.518 3.035 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -5.694 6.592 3.716 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -5.899 8.033 1.660 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -7.203 6.998 1.113 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -6.775 9.923 2.258 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -8.161 10.105 3.338 1.00 0.00 H new ATOM 485 N ASN A 39 -5.572 3.330 1.035 1.00 0.00 N ATOM 486 CA ASN A 39 -5.785 1.891 1.017 1.00 0.00 C ATOM 487 C ASN A 39 -4.444 1.186 0.917 1.00 0.00 C ATOM 488 O ASN A 39 -4.183 0.201 1.608 1.00 0.00 O ATOM 489 CB ASN A 39 -6.688 1.497 -0.151 1.00 0.00 C ATOM 490 CG ASN A 39 -6.973 0.008 -0.184 1.00 0.00 C ATOM 491 OD1 ASN A 39 -6.345 -0.740 -0.933 1.00 0.00 O ATOM 492 ND2 ASN A 39 -7.926 -0.430 0.630 1.00 0.00 N ATOM 0 H ASN A 39 -5.715 3.791 0.136 1.00 0.00 H new ATOM 0 HA ASN A 39 -6.280 1.590 1.940 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -7.629 2.043 -0.080 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -6.217 1.795 -1.088 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -8.163 -1.422 0.651 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -8.421 0.225 1.234 1.00 0.00 H new ATOM 499 N CYS A 40 -3.598 1.729 0.058 1.00 0.00 N ATOM 500 CA CYS A 40 -2.253 1.212 -0.162 1.00 0.00 C ATOM 501 C CYS A 40 -1.577 0.819 1.158 1.00 0.00 C ATOM 502 O CYS A 40 -1.173 -0.331 1.331 1.00 0.00 O ATOM 503 CB CYS A 40 -1.426 2.268 -0.901 1.00 0.00 C ATOM 504 SG CYS A 40 0.362 1.934 -0.980 1.00 0.00 S ATOM 0 H CYS A 40 -3.824 2.545 -0.511 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.319 0.309 -0.768 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.808 2.360 -1.918 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.579 3.232 -0.415 1.00 0.00 H new ATOM 509 N PRO A 41 -1.443 1.764 2.107 1.00 0.00 N ATOM 510 CA PRO A 41 -0.813 1.489 3.403 1.00 0.00 C ATOM 511 C PRO A 41 -1.649 0.549 4.267 1.00 0.00 C ATOM 512 O PRO A 41 -1.137 -0.428 4.814 1.00 0.00 O ATOM 513 CB PRO A 41 -0.717 2.870 4.057 1.00 0.00 C ATOM 514 CG PRO A 41 -1.792 3.672 3.411 1.00 0.00 C ATOM 515 CD PRO A 41 -1.892 3.165 1.999 1.00 0.00 C ATOM 0 HA PRO A 41 0.149 0.991 3.287 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -0.863 2.808 5.135 1.00 0.00 H new ATOM 0 HB3 PRO A 41 0.263 3.318 3.894 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -2.739 3.552 3.937 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -1.551 4.735 3.428 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.911 3.232 1.619 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -1.260 3.738 1.320 1.00 0.00 H new ATOM 523 N SER A 42 -2.940 0.852 4.386 1.00 0.00 N ATOM 524 CA SER A 42 -3.849 0.035 5.184 1.00 0.00 C ATOM 525 C SER A 42 -5.245 0.652 5.215 1.00 0.00 C ATOM 526 O SER A 42 -5.395 1.873 5.170 1.00 0.00 O ATOM 527 CB SER A 42 -3.318 -0.117 6.612 1.00 0.00 C ATOM 528 OG SER A 42 -2.528 -1.287 6.740 1.00 0.00 O ATOM 0 H SER A 42 -3.379 1.657 3.940 1.00 0.00 H new ATOM 0 HA SER A 42 -3.912 -0.950 4.721 1.00 0.00 H new ATOM 0 HB2 SER A 42 -2.724 0.758 6.878 1.00 0.00 H new ATOM 0 HB3 SER A 42 -4.153 -0.160 7.311 1.00 0.00 H new ATOM 0 HG SER A 42 -1.977 -1.399 5.937 1.00 0.00 H new ATOM 534 N LYS A 43 -6.263 -0.199 5.296 1.00 0.00 N ATOM 535 CA LYS A 43 -7.645 0.266 5.336 1.00 0.00 C ATOM 536 C LYS A 43 -8.433 -0.459 6.423 1.00 0.00 C ATOM 537 O LYS A 43 -9.160 -1.413 6.144 1.00 0.00 O ATOM 538 CB LYS A 43 -8.315 0.058 3.976 1.00 0.00 C ATOM 539 CG LYS A 43 -8.211 -1.366 3.457 1.00 0.00 C ATOM 540 CD LYS A 43 -9.468 -1.779 2.707 1.00 0.00 C ATOM 541 CE LYS A 43 -10.497 -2.395 3.640 1.00 0.00 C ATOM 542 NZ LYS A 43 -11.552 -1.418 4.026 1.00 0.00 N ATOM 0 H LYS A 43 -6.157 -1.213 5.335 1.00 0.00 H new ATOM 0 HA LYS A 43 -7.637 1.331 5.569 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -9.367 0.331 4.053 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -7.863 0.734 3.250 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -7.348 -1.452 2.797 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -8.043 -2.047 4.291 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -9.899 -0.909 2.211 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -9.209 -2.494 1.927 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -10.959 -3.255 3.154 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -9.999 -2.765 4.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -12.344 -1.921 4.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -11.157 -0.727 4.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -11.893 -0.922 3.178 1.00 0.00 H new ATOM 556 N THR A 44 -8.283 0.000 7.660 1.00 0.00 N ATOM 557 CA THR A 44 -8.980 -0.604 8.790 1.00 0.00 C ATOM 558 C THR A 44 -9.151 0.404 9.923 1.00 0.00 C ATOM 559 O THR A 44 -8.437 0.354 10.924 1.00 0.00 O ATOM 560 CB THR A 44 -8.215 -1.828 9.294 1.00 0.00 C ATOM 561 OG1 THR A 44 -6.826 -1.559 9.361 1.00 0.00 O ATOM 562 CG2 THR A 44 -8.404 -3.051 8.422 1.00 0.00 C ATOM 0 H THR A 44 -7.685 0.789 7.906 1.00 0.00 H new ATOM 0 HA THR A 44 -9.968 -0.916 8.451 1.00 0.00 H new ATOM 0 HB THR A 44 -8.624 -2.038 10.282 1.00 0.00 H new ATOM 0 HG1 THR A 44 -6.671 -0.782 9.937 1.00 0.00 H new ATOM 0 HG21 THR A 44 -7.835 -3.884 8.835 1.00 0.00 H new ATOM 0 HG22 THR A 44 -9.461 -3.315 8.389 1.00 0.00 H new ATOM 0 HG23 THR A 44 -8.052 -2.836 7.413 1.00 0.00 H new ATOM 570 N GLU A 45 -10.102 1.318 9.758 1.00 0.00 N ATOM 571 CA GLU A 45 -10.367 2.338 10.767 1.00 0.00 C ATOM 572 C GLU A 45 -9.138 3.214 10.988 1.00 0.00 C ATOM 573 O GLU A 45 -8.008 2.790 10.738 1.00 0.00 O ATOM 574 CB GLU A 45 -10.784 1.684 12.086 1.00 0.00 C ATOM 575 CG GLU A 45 -12.256 1.309 12.141 1.00 0.00 C ATOM 576 CD GLU A 45 -13.066 2.253 13.008 1.00 0.00 C ATOM 577 OE1 GLU A 45 -12.726 3.453 13.057 1.00 0.00 O ATOM 578 OE2 GLU A 45 -14.040 1.791 13.639 1.00 0.00 O ATOM 0 H GLU A 45 -10.702 1.373 8.935 1.00 0.00 H new ATOM 0 HA GLU A 45 -11.181 2.967 10.408 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -10.183 0.788 12.243 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -10.561 2.366 12.907 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -12.665 1.308 11.131 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -12.354 0.294 12.525 1.00 0.00 H new ATOM 585 N GLN A 46 -9.363 4.435 11.459 1.00 0.00 N ATOM 586 CA GLN A 46 -8.272 5.368 11.714 1.00 0.00 C ATOM 587 C GLN A 46 -7.379 4.856 12.843 1.00 0.00 C ATOM 588 O GLN A 46 -7.830 4.108 13.710 1.00 0.00 O ATOM 589 CB GLN A 46 -8.828 6.751 12.067 1.00 0.00 C ATOM 590 CG GLN A 46 -8.375 7.849 11.117 1.00 0.00 C ATOM 591 CD GLN A 46 -9.464 8.866 10.840 1.00 0.00 C ATOM 592 OE1 GLN A 46 -10.650 8.536 10.825 1.00 0.00 O ATOM 593 NE2 GLN A 46 -9.065 10.114 10.620 1.00 0.00 N ATOM 0 H GLN A 46 -10.291 4.802 11.672 1.00 0.00 H new ATOM 0 HA GLN A 46 -7.671 5.450 10.808 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -9.917 6.707 12.065 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -8.521 7.009 13.080 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -7.508 8.356 11.541 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -8.054 7.401 10.177 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -8.071 10.343 10.642 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -9.752 10.843 10.429 1.00 0.00 H new ATOM 602 N PRO A 47 -6.094 5.255 12.848 1.00 0.00 N ATOM 603 CA PRO A 47 -5.141 4.829 13.879 1.00 0.00 C ATOM 604 C PRO A 47 -5.512 5.356 15.261 1.00 0.00 C ATOM 605 O PRO A 47 -6.620 5.848 15.471 1.00 0.00 O ATOM 606 CB PRO A 47 -3.811 5.434 13.416 1.00 0.00 C ATOM 607 CG PRO A 47 -4.194 6.565 12.525 1.00 0.00 C ATOM 608 CD PRO A 47 -5.471 6.147 11.854 1.00 0.00 C ATOM 0 HA PRO A 47 -5.115 3.744 13.983 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -3.219 5.781 14.263 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -3.207 4.699 12.884 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -4.335 7.482 13.097 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -3.414 6.765 11.790 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -6.106 7.003 11.627 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -5.282 5.632 10.912 1.00 0.00 H new ATOM 616 N ASP A 48 -4.579 5.249 16.201 1.00 0.00 N ATOM 617 CA ASP A 48 -4.809 5.714 17.564 1.00 0.00 C ATOM 618 C ASP A 48 -5.965 4.956 18.207 1.00 0.00 C ATOM 619 O ASP A 48 -6.783 5.538 18.919 1.00 0.00 O ATOM 620 CB ASP A 48 -5.100 7.216 17.568 1.00 0.00 C ATOM 621 CG ASP A 48 -4.453 7.927 18.740 1.00 0.00 C ATOM 622 OD1 ASP A 48 -3.207 7.999 18.776 1.00 0.00 O ATOM 623 OD2 ASP A 48 -5.192 8.411 19.624 1.00 0.00 O ATOM 0 H ASP A 48 -3.656 4.844 16.044 1.00 0.00 H new ATOM 0 HA ASP A 48 -3.907 5.525 18.146 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -4.741 7.655 16.637 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -6.178 7.374 17.601 1.00 0.00 H new ATOM 628 N PHE A 49 -6.029 3.654 17.950 1.00 0.00 N ATOM 629 CA PHE A 49 -7.086 2.814 18.503 1.00 0.00 C ATOM 630 C PHE A 49 -6.502 1.723 19.398 1.00 0.00 C ATOM 631 O PHE A 49 -5.412 1.213 19.137 1.00 0.00 O ATOM 632 CB PHE A 49 -7.905 2.182 17.378 1.00 0.00 C ATOM 633 CG PHE A 49 -7.092 1.317 16.457 1.00 0.00 C ATOM 634 CD1 PHE A 49 -6.473 1.859 15.342 1.00 0.00 C ATOM 635 CD2 PHE A 49 -6.946 -0.039 16.707 1.00 0.00 C ATOM 636 CE1 PHE A 49 -5.724 1.066 14.493 1.00 0.00 C ATOM 637 CE2 PHE A 49 -6.199 -0.837 15.862 1.00 0.00 C ATOM 638 CZ PHE A 49 -5.587 -0.284 14.754 1.00 0.00 C ATOM 0 H PHE A 49 -5.361 3.157 17.362 1.00 0.00 H new ATOM 0 HA PHE A 49 -7.738 3.445 19.107 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -8.705 1.583 17.814 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -8.379 2.973 16.796 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -6.577 2.914 15.134 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -7.422 -0.476 17.572 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -5.247 1.501 13.627 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -6.094 -1.892 16.068 1.00 0.00 H new ATOM 0 HZ PHE A 49 -5.002 -0.906 14.093 1.00 0.00 H new ATOM 648 N PRO A 50 -7.223 1.348 20.469 1.00 0.00 N ATOM 649 CA PRO A 50 -6.770 0.312 21.402 1.00 0.00 C ATOM 650 C PRO A 50 -6.887 -1.089 20.810 1.00 0.00 C ATOM 651 O PRO A 50 -7.315 -1.259 19.669 1.00 0.00 O ATOM 652 CB PRO A 50 -7.719 0.471 22.589 1.00 0.00 C ATOM 653 CG PRO A 50 -8.968 1.029 22.000 1.00 0.00 C ATOM 654 CD PRO A 50 -8.535 1.904 20.855 1.00 0.00 C ATOM 0 HA PRO A 50 -5.717 0.425 21.661 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -7.904 -0.485 23.079 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -7.303 1.140 23.342 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -9.626 0.232 21.654 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -9.525 1.603 22.740 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -9.246 1.864 20.029 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -8.455 2.948 21.157 1.00 0.00 H new ATOM 662 N TRP A 51 -6.503 -2.091 21.595 1.00 0.00 N ATOM 663 CA TRP A 51 -6.565 -3.478 21.149 1.00 0.00 C ATOM 664 C TRP A 51 -8.010 -3.955 21.057 1.00 0.00 C ATOM 665 O TRP A 51 -8.944 -3.199 21.330 1.00 0.00 O ATOM 666 CB TRP A 51 -5.779 -4.378 22.103 1.00 0.00 C ATOM 667 CG TRP A 51 -4.307 -4.095 22.110 1.00 0.00 C ATOM 668 CD1 TRP A 51 -3.526 -3.846 23.201 1.00 0.00 C ATOM 669 CD2 TRP A 51 -3.440 -4.031 20.971 1.00 0.00 C ATOM 670 NE1 TRP A 51 -2.225 -3.631 22.811 1.00 0.00 N ATOM 671 CE2 TRP A 51 -2.148 -3.739 21.447 1.00 0.00 C ATOM 672 CE3 TRP A 51 -3.631 -4.193 19.596 1.00 0.00 C ATOM 673 CZ2 TRP A 51 -1.053 -3.606 20.596 1.00 0.00 C ATOM 674 CZ3 TRP A 51 -2.544 -4.060 18.752 1.00 0.00 C ATOM 675 CH2 TRP A 51 -1.269 -3.769 19.255 1.00 0.00 C ATOM 0 H TRP A 51 -6.146 -1.968 22.542 1.00 0.00 H new ATOM 0 HA TRP A 51 -6.118 -3.535 20.156 1.00 0.00 H new ATOM 0 HB2 TRP A 51 -6.170 -4.254 23.113 1.00 0.00 H new ATOM 0 HB3 TRP A 51 -5.940 -5.419 21.824 1.00 0.00 H new ATOM 0 HD1 TRP A 51 -3.878 -3.821 24.222 1.00 0.00 H new ATOM 0 HE1 TRP A 51 -1.445 -3.425 23.435 1.00 0.00 H new ATOM 0 HE3 TRP A 51 -4.610 -4.418 19.200 1.00 0.00 H new ATOM 0 HZ2 TRP A 51 -0.069 -3.382 20.981 1.00 0.00 H new ATOM 0 HZ3 TRP A 51 -2.680 -4.182 17.688 1.00 0.00 H new ATOM 0 HH2 TRP A 51 -0.440 -3.671 18.570 1.00 0.00 H new ATOM 686 N ILE A 52 -8.189 -5.214 20.672 1.00 0.00 N ATOM 687 CA ILE A 52 -9.521 -5.793 20.546 1.00 0.00 C ATOM 688 C ILE A 52 -9.956 -6.463 21.847 1.00 0.00 C ATOM 689 O ILE A 52 -10.387 -7.616 21.852 1.00 0.00 O ATOM 690 CB ILE A 52 -9.579 -6.824 19.401 1.00 0.00 C ATOM 691 CG1 ILE A 52 -8.973 -6.237 18.126 1.00 0.00 C ATOM 692 CG2 ILE A 52 -11.014 -7.266 19.158 1.00 0.00 C ATOM 693 CD1 ILE A 52 -9.680 -4.993 17.637 1.00 0.00 C ATOM 0 H ILE A 52 -7.428 -5.853 20.442 1.00 0.00 H new ATOM 0 HA ILE A 52 -10.203 -4.973 20.320 1.00 0.00 H new ATOM 0 HB ILE A 52 -8.995 -7.698 19.689 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -7.924 -6.001 18.307 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -8.999 -6.992 17.340 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -11.038 -7.994 18.347 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -11.413 -7.720 20.065 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -11.620 -6.401 18.888 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -9.196 -4.632 16.729 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -10.723 -5.227 17.423 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -9.632 -4.221 18.405 1.00 0.00 H new ATOM 705 N TRP A 53 -9.838 -5.730 22.949 1.00 0.00 N ATOM 706 CA TRP A 53 -10.217 -6.251 24.257 1.00 0.00 C ATOM 707 C TRP A 53 -9.385 -7.478 24.616 1.00 0.00 C ATOM 708 O TRP A 53 -8.836 -8.147 23.740 1.00 0.00 O ATOM 709 CB TRP A 53 -11.707 -6.602 24.277 1.00 0.00 C ATOM 710 CG TRP A 53 -12.528 -5.660 25.102 1.00 0.00 C ATOM 711 CD1 TRP A 53 -12.519 -4.296 25.042 1.00 0.00 C ATOM 712 CD2 TRP A 53 -13.479 -6.011 26.115 1.00 0.00 C ATOM 713 NE1 TRP A 53 -13.406 -3.778 25.953 1.00 0.00 N ATOM 714 CE2 TRP A 53 -14.008 -4.811 26.624 1.00 0.00 C ATOM 715 CE3 TRP A 53 -13.934 -7.224 26.639 1.00 0.00 C ATOM 716 CZ2 TRP A 53 -14.968 -4.788 27.632 1.00 0.00 C ATOM 717 CZ3 TRP A 53 -14.887 -7.201 27.640 1.00 0.00 C ATOM 718 CH2 TRP A 53 -15.396 -5.990 28.127 1.00 0.00 C ATOM 0 H TRP A 53 -9.483 -4.774 22.962 1.00 0.00 H new ATOM 0 HA TRP A 53 -10.025 -5.477 25.000 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -12.086 -6.604 23.255 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -11.829 -7.614 24.664 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -11.904 -3.710 24.375 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -13.588 -2.786 26.106 1.00 0.00 H new ATOM 0 HE3 TRP A 53 -13.548 -8.162 26.269 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -15.361 -3.855 28.010 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -15.245 -8.132 28.054 1.00 0.00 H new ATOM 0 HH2 TRP A 53 -16.141 -6.005 28.909 1.00 0.00 H new ATOM 729 N VAL A 54 -9.295 -7.768 25.910 1.00 0.00 N ATOM 730 CA VAL A 54 -8.530 -8.915 26.386 1.00 0.00 C ATOM 731 C VAL A 54 -9.276 -10.219 26.123 1.00 0.00 C ATOM 732 O VAL A 54 -10.101 -10.609 26.976 1.00 0.00 O ATOM 733 CB VAL A 54 -8.227 -8.803 27.893 1.00 0.00 C ATOM 734 CG1 VAL A 54 -7.299 -9.924 28.337 1.00 0.00 C ATOM 735 CG2 VAL A 54 -7.626 -7.444 28.219 1.00 0.00 C ATOM 0 H VAL A 54 -9.743 -7.224 26.648 1.00 0.00 H new ATOM 0 HA VAL A 54 -7.590 -8.920 25.835 1.00 0.00 H new ATOM 0 HB VAL A 54 -9.165 -8.900 28.440 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -7.097 -9.828 29.404 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -7.772 -10.887 28.143 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -6.362 -9.862 27.783 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -7.419 -7.384 29.288 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -6.698 -7.313 27.662 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -8.329 -6.659 27.941 1.00 0.00 H new TER 745 VAL A 54