USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 205 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 16 SER OG : rot -80:sc= -1.11 USER MOD Set 1.2: A 23 MET CE :methyl -171:sc= -0.261 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= -0.266 USER MOD Single : A 17 GLN : amide:sc= -0.132 K(o=-0.13,f=-1.6!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 CYS SG : rot -39:sc= -1.45 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -148:sc= -0.194 (180deg=-0.909) USER MOD Single : A 30 ASN : amide:sc= -0.203 K(o=-0.2,f=-2.5!) USER MOD Single : A 31 SER OG : rot 43:sc= 1.17 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 158:sc= 0.326 USER MOD Single : A 38 GLN : amide:sc= -0.0368 X(o=-0.037,f=-0.037) USER MOD Single : A 39 ASN : amide:sc= -1.03 X(o=-1,f=-0.82) USER MOD ----------------------------------------------------------------- ATOM 92 N GLY A 12 1.105 -1.833 -2.410 1.00 0.00 N ATOM 93 CA GLY A 12 1.436 -1.336 -3.737 1.00 0.00 C ATOM 94 C GLY A 12 0.202 -1.040 -4.566 1.00 0.00 C ATOM 95 O GLY A 12 0.241 -1.092 -5.795 1.00 0.00 O ATOM 0 HA2 GLY A 12 2.034 -0.430 -3.644 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.051 -2.072 -4.255 1.00 0.00 H new ATOM 99 N ARG A 13 -0.902 -0.749 -3.886 1.00 0.00 N ATOM 100 CA ARG A 13 -2.163 -0.466 -4.550 1.00 0.00 C ATOM 101 C ARG A 13 -3.209 0.009 -3.542 1.00 0.00 C ATOM 102 O ARG A 13 -2.943 0.061 -2.343 1.00 0.00 O ATOM 103 CB ARG A 13 -2.621 -1.736 -5.250 1.00 0.00 C ATOM 104 CG ARG A 13 -3.943 -2.262 -4.750 1.00 0.00 C ATOM 105 CD ARG A 13 -4.117 -3.730 -5.098 1.00 0.00 C ATOM 106 NE ARG A 13 -5.004 -3.923 -6.242 1.00 0.00 N ATOM 107 CZ ARG A 13 -5.016 -5.021 -6.994 1.00 0.00 C ATOM 108 NH1 ARG A 13 -4.200 -6.032 -6.722 1.00 0.00 N ATOM 109 NH2 ARG A 13 -5.850 -5.111 -8.021 1.00 0.00 N ATOM 0 H ARG A 13 -0.945 -0.704 -2.868 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.032 0.333 -5.279 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.698 -1.543 -6.320 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.861 -2.506 -5.119 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.004 -2.132 -3.669 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.757 -1.683 -5.187 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.143 -4.168 -5.317 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.518 -4.261 -4.235 1.00 0.00 H new ATOM 0 HE ARG A 13 -5.652 -3.172 -6.479 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.558 -5.971 -5.932 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -4.215 -6.870 -7.303 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -6.482 -4.339 -8.234 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -5.860 -5.952 -8.598 1.00 0.00 H new ATOM 123 N ALA A 14 -4.405 0.340 -4.026 1.00 0.00 N ATOM 124 CA ALA A 14 -5.471 0.784 -3.144 1.00 0.00 C ATOM 125 C ALA A 14 -6.855 0.554 -3.753 1.00 0.00 C ATOM 126 O ALA A 14 -6.988 -0.044 -4.821 1.00 0.00 O ATOM 127 CB ALA A 14 -5.279 2.247 -2.786 1.00 0.00 C ATOM 0 H ALA A 14 -4.654 0.308 -5.015 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.418 0.184 -2.235 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -6.084 2.568 -2.125 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.321 2.375 -2.281 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.294 2.849 -3.695 1.00 0.00 H new ATOM 133 N TYR A 15 -7.880 1.041 -3.054 1.00 0.00 N ATOM 134 CA TYR A 15 -9.265 0.907 -3.496 1.00 0.00 C ATOM 135 C TYR A 15 -10.042 2.178 -3.172 1.00 0.00 C ATOM 136 O TYR A 15 -10.174 2.551 -2.007 1.00 0.00 O ATOM 137 CB TYR A 15 -9.929 -0.292 -2.813 1.00 0.00 C ATOM 138 CG TYR A 15 -11.392 -0.459 -3.160 1.00 0.00 C ATOM 139 CD1 TYR A 15 -11.781 -1.037 -4.362 1.00 0.00 C ATOM 140 CD2 TYR A 15 -12.386 -0.039 -2.283 1.00 0.00 C ATOM 141 CE1 TYR A 15 -13.117 -1.192 -4.681 1.00 0.00 C ATOM 142 CE2 TYR A 15 -13.723 -0.191 -2.595 1.00 0.00 C ATOM 143 CZ TYR A 15 -14.083 -0.768 -3.794 1.00 0.00 C ATOM 144 OH TYR A 15 -15.414 -0.920 -4.107 1.00 0.00 O ATOM 0 H TYR A 15 -7.773 1.537 -2.169 1.00 0.00 H new ATOM 0 HA TYR A 15 -9.271 0.747 -4.574 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -9.393 -1.199 -3.091 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -9.831 -0.183 -1.733 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -11.027 -1.371 -5.059 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -12.108 0.413 -1.343 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -13.402 -1.643 -5.620 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -14.483 0.141 -1.903 1.00 0.00 H new ATOM 0 HH TYR A 15 -15.964 -0.571 -3.375 1.00 0.00 H new ATOM 154 N SER A 16 -10.544 2.850 -4.202 1.00 0.00 N ATOM 155 CA SER A 16 -11.292 4.088 -4.001 1.00 0.00 C ATOM 156 C SER A 16 -12.775 3.804 -3.789 1.00 0.00 C ATOM 157 O SER A 16 -13.500 3.489 -4.733 1.00 0.00 O ATOM 158 CB SER A 16 -11.097 5.036 -5.188 1.00 0.00 C ATOM 159 OG SER A 16 -10.449 4.382 -6.266 1.00 0.00 O ATOM 0 H SER A 16 -10.449 2.563 -5.176 1.00 0.00 H new ATOM 0 HA SER A 16 -10.905 4.570 -3.103 1.00 0.00 H new ATOM 0 HB2 SER A 16 -12.065 5.414 -5.518 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.508 5.898 -4.875 1.00 0.00 H new ATOM 0 HG SER A 16 -9.484 4.349 -6.096 1.00 0.00 H new ATOM 165 N GLN A 17 -13.218 3.916 -2.540 1.00 0.00 N ATOM 166 CA GLN A 17 -14.614 3.672 -2.199 1.00 0.00 C ATOM 167 C GLN A 17 -15.532 4.666 -2.902 1.00 0.00 C ATOM 168 O GLN A 17 -16.713 4.390 -3.114 1.00 0.00 O ATOM 169 CB GLN A 17 -14.814 3.752 -0.683 1.00 0.00 C ATOM 170 CG GLN A 17 -14.737 2.403 0.011 1.00 0.00 C ATOM 171 CD GLN A 17 -14.337 2.519 1.469 1.00 0.00 C ATOM 172 OE1 GLN A 17 -13.624 3.445 1.859 1.00 0.00 O ATOM 173 NE2 GLN A 17 -14.793 1.575 2.284 1.00 0.00 N ATOM 0 H GLN A 17 -12.630 4.174 -1.748 1.00 0.00 H new ATOM 0 HA GLN A 17 -14.873 2.669 -2.539 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -14.058 4.413 -0.259 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -15.784 4.203 -0.476 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -15.705 1.907 -0.058 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -14.018 1.771 -0.510 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -15.381 0.826 1.918 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -14.555 1.599 3.276 1.00 0.00 H new ATOM 182 N ASP A 18 -14.981 5.818 -3.268 1.00 0.00 N ATOM 183 CA ASP A 18 -15.752 6.849 -3.955 1.00 0.00 C ATOM 184 C ASP A 18 -16.357 6.292 -5.238 1.00 0.00 C ATOM 185 O ASP A 18 -17.557 6.423 -5.482 1.00 0.00 O ATOM 186 CB ASP A 18 -14.866 8.054 -4.274 1.00 0.00 C ATOM 187 CG ASP A 18 -14.634 8.939 -3.066 1.00 0.00 C ATOM 188 OD1 ASP A 18 -15.629 9.399 -2.467 1.00 0.00 O ATOM 189 OD2 ASP A 18 -13.458 9.174 -2.718 1.00 0.00 O ATOM 0 H ASP A 18 -14.005 6.062 -3.101 1.00 0.00 H new ATOM 0 HA ASP A 18 -16.559 7.172 -3.297 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -13.906 7.705 -4.654 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -15.329 8.641 -5.067 1.00 0.00 H new ATOM 194 N LEU A 19 -15.516 5.664 -6.051 1.00 0.00 N ATOM 195 CA LEU A 19 -15.955 5.077 -7.303 1.00 0.00 C ATOM 196 C LEU A 19 -16.276 3.594 -7.124 1.00 0.00 C ATOM 197 O LEU A 19 -17.014 3.008 -7.916 1.00 0.00 O ATOM 198 CB LEU A 19 -14.883 5.258 -8.382 1.00 0.00 C ATOM 199 CG LEU A 19 -15.392 5.834 -9.707 1.00 0.00 C ATOM 200 CD1 LEU A 19 -15.045 7.310 -9.817 1.00 0.00 C ATOM 201 CD2 LEU A 19 -14.814 5.060 -10.884 1.00 0.00 C ATOM 0 H LEU A 19 -14.521 5.550 -5.860 1.00 0.00 H new ATOM 0 HA LEU A 19 -16.863 5.590 -7.619 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -14.104 5.914 -7.993 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -14.418 4.292 -8.577 1.00 0.00 H new ATOM 0 HG LEU A 19 -16.477 5.734 -9.730 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -15.415 7.701 -10.765 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -15.508 7.855 -8.994 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -13.963 7.434 -9.771 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -15.187 5.484 -11.816 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -13.726 5.127 -10.864 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -15.115 4.015 -10.815 1.00 0.00 H new ATOM 213 N GLY A 20 -15.715 2.997 -6.077 1.00 0.00 N ATOM 214 CA GLY A 20 -15.949 1.590 -5.808 1.00 0.00 C ATOM 215 C GLY A 20 -15.163 0.686 -6.735 1.00 0.00 C ATOM 216 O GLY A 20 -15.713 -0.252 -7.311 1.00 0.00 O ATOM 0 H GLY A 20 -15.101 3.464 -5.409 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -15.678 1.370 -4.775 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -17.013 1.375 -5.911 1.00 0.00 H new ATOM 220 N LYS A 21 -13.872 0.968 -6.880 1.00 0.00 N ATOM 221 CA LYS A 21 -13.012 0.172 -7.747 1.00 0.00 C ATOM 222 C LYS A 21 -11.605 0.070 -7.168 1.00 0.00 C ATOM 223 O LYS A 21 -11.169 0.940 -6.416 1.00 0.00 O ATOM 224 CB LYS A 21 -12.952 0.786 -9.148 1.00 0.00 C ATOM 225 CG LYS A 21 -14.305 1.233 -9.679 1.00 0.00 C ATOM 226 CD LYS A 21 -15.165 0.045 -10.081 1.00 0.00 C ATOM 227 CE LYS A 21 -16.641 0.410 -10.115 1.00 0.00 C ATOM 228 NZ LYS A 21 -17.261 0.095 -11.430 1.00 0.00 N ATOM 0 H LYS A 21 -13.400 1.740 -6.409 1.00 0.00 H new ATOM 0 HA LYS A 21 -13.435 -0.830 -7.814 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -12.278 1.642 -9.131 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -12.524 0.057 -9.836 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -14.822 1.816 -8.917 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -14.162 1.887 -10.539 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -14.855 -0.314 -11.063 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -15.008 -0.773 -9.378 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -17.167 -0.130 -9.327 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -16.757 1.473 -9.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -18.267 0.359 -11.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -16.777 0.630 -12.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -17.174 -0.924 -11.620 1.00 0.00 H new ATOM 242 N CYS A 22 -10.899 -0.997 -7.527 1.00 0.00 N ATOM 243 CA CYS A 22 -9.541 -1.206 -7.044 1.00 0.00 C ATOM 244 C CYS A 22 -8.524 -0.774 -8.094 1.00 0.00 C ATOM 245 O CYS A 22 -8.641 -1.121 -9.269 1.00 0.00 O ATOM 246 CB CYS A 22 -9.319 -2.678 -6.678 1.00 0.00 C ATOM 247 SG CYS A 22 -8.882 -2.954 -4.930 1.00 0.00 S ATOM 0 H CYS A 22 -11.244 -1.728 -8.149 1.00 0.00 H new ATOM 0 HA CYS A 22 -9.403 -0.597 -6.151 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -10.225 -3.239 -6.907 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -8.526 -3.082 -7.308 1.00 0.00 H new ATOM 0 HG CYS A 22 -8.084 -2.010 -4.528 1.00 0.00 H new ATOM 252 N MET A 23 -7.525 -0.018 -7.659 1.00 0.00 N ATOM 253 CA MET A 23 -6.480 0.465 -8.555 1.00 0.00 C ATOM 254 C MET A 23 -5.105 0.218 -7.942 1.00 0.00 C ATOM 255 O MET A 23 -4.968 -0.578 -7.016 1.00 0.00 O ATOM 256 CB MET A 23 -6.680 1.956 -8.868 1.00 0.00 C ATOM 257 CG MET A 23 -7.557 2.684 -7.875 1.00 0.00 C ATOM 258 SD MET A 23 -9.283 2.757 -8.389 1.00 0.00 S ATOM 259 CE MET A 23 -9.380 4.436 -9.005 1.00 0.00 C ATOM 0 H MET A 23 -7.415 0.275 -6.688 1.00 0.00 H new ATOM 0 HA MET A 23 -6.543 -0.086 -9.493 1.00 0.00 H new ATOM 0 HB2 MET A 23 -5.705 2.443 -8.901 1.00 0.00 H new ATOM 0 HB3 MET A 23 -7.118 2.052 -9.862 1.00 0.00 H new ATOM 0 HG2 MET A 23 -7.492 2.187 -6.907 1.00 0.00 H new ATOM 0 HG3 MET A 23 -7.180 3.698 -7.739 1.00 0.00 H new ATOM 0 HE1 MET A 23 -10.420 4.688 -9.211 1.00 0.00 H new ATOM 0 HE2 MET A 23 -8.982 5.122 -8.257 1.00 0.00 H new ATOM 0 HE3 MET A 23 -8.797 4.521 -9.922 1.00 0.00 H new ATOM 269 N GLU A 24 -4.090 0.892 -8.464 1.00 0.00 N ATOM 270 CA GLU A 24 -2.730 0.729 -7.963 1.00 0.00 C ATOM 271 C GLU A 24 -2.268 1.956 -7.200 1.00 0.00 C ATOM 272 O GLU A 24 -2.823 3.038 -7.349 1.00 0.00 O ATOM 273 CB GLU A 24 -1.760 0.491 -9.112 1.00 0.00 C ATOM 274 CG GLU A 24 -1.694 1.654 -10.069 1.00 0.00 C ATOM 275 CD GLU A 24 -0.776 1.397 -11.249 1.00 0.00 C ATOM 276 OE1 GLU A 24 -0.505 0.214 -11.543 1.00 0.00 O ATOM 277 OE2 GLU A 24 -0.328 2.379 -11.878 1.00 0.00 O ATOM 0 H GLU A 24 -4.181 1.556 -9.233 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.740 -0.131 -7.293 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -0.765 0.301 -8.709 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.060 -0.405 -9.656 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -2.697 1.873 -10.436 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.350 2.539 -9.534 1.00 0.00 H new ATOM 284 N CYS A 25 -1.221 1.778 -6.413 1.00 0.00 N ATOM 285 CA CYS A 25 -0.652 2.878 -5.648 1.00 0.00 C ATOM 286 C CYS A 25 0.333 3.645 -6.509 1.00 0.00 C ATOM 287 O CYS A 25 0.525 4.848 -6.332 1.00 0.00 O ATOM 288 CB CYS A 25 0.033 2.373 -4.376 1.00 0.00 C ATOM 289 SG CYS A 25 -0.722 2.984 -2.834 1.00 0.00 S ATOM 0 H CYS A 25 -0.747 0.884 -6.286 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.462 3.543 -5.347 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.011 1.283 -4.372 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.081 2.671 -4.398 1.00 0.00 H new ATOM 294 N SER A 26 0.936 2.952 -7.473 1.00 0.00 N ATOM 295 CA SER A 26 1.872 3.590 -8.384 1.00 0.00 C ATOM 296 C SER A 26 1.221 4.824 -8.995 1.00 0.00 C ATOM 297 O SER A 26 1.901 5.771 -9.392 1.00 0.00 O ATOM 298 CB SER A 26 2.298 2.617 -9.486 1.00 0.00 C ATOM 299 OG SER A 26 3.383 3.137 -10.236 1.00 0.00 O ATOM 0 H SER A 26 0.792 1.956 -7.639 1.00 0.00 H new ATOM 0 HA SER A 26 2.762 3.887 -7.829 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.583 1.663 -9.043 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.455 2.422 -10.148 1.00 0.00 H new ATOM 0 HG SER A 26 3.637 2.496 -10.932 1.00 0.00 H new ATOM 305 N VAL A 27 -0.113 4.810 -9.049 1.00 0.00 N ATOM 306 CA VAL A 27 -0.864 5.935 -9.593 1.00 0.00 C ATOM 307 C VAL A 27 -0.632 7.190 -8.757 1.00 0.00 C ATOM 308 O VAL A 27 -0.628 8.306 -9.277 1.00 0.00 O ATOM 309 CB VAL A 27 -2.377 5.634 -9.654 1.00 0.00 C ATOM 310 CG1 VAL A 27 -3.154 6.851 -10.141 1.00 0.00 C ATOM 311 CG2 VAL A 27 -2.649 4.430 -10.545 1.00 0.00 C ATOM 0 H VAL A 27 -0.690 4.034 -8.723 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.504 6.101 -10.608 1.00 0.00 H new ATOM 0 HB VAL A 27 -2.717 5.398 -8.646 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -4.217 6.614 -10.175 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -2.990 7.685 -9.458 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -2.811 7.126 -11.138 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -3.721 4.234 -10.575 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.289 4.635 -11.553 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.132 3.558 -10.146 1.00 0.00 H new ATOM 321 N CYS A 28 -0.435 6.991 -7.462 1.00 0.00 N ATOM 322 CA CYS A 28 -0.199 8.097 -6.540 1.00 0.00 C ATOM 323 C CYS A 28 1.122 8.793 -6.863 1.00 0.00 C ATOM 324 O CYS A 28 1.138 9.929 -7.337 1.00 0.00 O ATOM 325 CB CYS A 28 -0.187 7.593 -5.092 1.00 0.00 C ATOM 326 SG CYS A 28 -1.624 8.124 -4.103 1.00 0.00 S ATOM 0 H CYS A 28 -0.434 6.071 -7.023 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.010 8.817 -6.655 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.147 6.504 -5.099 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.724 7.942 -4.605 1.00 0.00 H new ATOM 331 N LYS A 29 2.227 8.100 -6.604 1.00 0.00 N ATOM 332 CA LYS A 29 3.555 8.645 -6.867 1.00 0.00 C ATOM 333 C LYS A 29 3.757 9.976 -6.146 1.00 0.00 C ATOM 334 O LYS A 29 4.567 10.803 -6.566 1.00 0.00 O ATOM 335 CB LYS A 29 3.768 8.827 -8.371 1.00 0.00 C ATOM 336 CG LYS A 29 4.577 7.707 -9.010 1.00 0.00 C ATOM 337 CD LYS A 29 5.637 8.249 -9.959 1.00 0.00 C ATOM 338 CE LYS A 29 7.013 7.690 -9.635 1.00 0.00 C ATOM 339 NZ LYS A 29 7.390 7.930 -8.214 1.00 0.00 N ATOM 0 H LYS A 29 2.229 7.158 -6.212 1.00 0.00 H new ATOM 0 HA LYS A 29 4.289 7.935 -6.487 1.00 0.00 H new ATOM 0 HB2 LYS A 29 2.797 8.889 -8.862 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.275 9.776 -8.546 1.00 0.00 H new ATOM 0 HG2 LYS A 29 5.055 7.113 -8.231 1.00 0.00 H new ATOM 0 HG3 LYS A 29 3.908 7.040 -9.554 1.00 0.00 H new ATOM 0 HD2 LYS A 29 5.372 7.995 -10.985 1.00 0.00 H new ATOM 0 HD3 LYS A 29 5.661 9.337 -9.896 1.00 0.00 H new ATOM 0 HE2 LYS A 29 7.027 6.619 -9.838 1.00 0.00 H new ATOM 0 HE3 LYS A 29 7.754 8.148 -10.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 8.420 8.056 -8.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 6.912 8.787 -7.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 7.101 7.115 -7.636 1.00 0.00 H new ATOM 353 N ASN A 30 3.019 10.177 -5.058 1.00 0.00 N ATOM 354 CA ASN A 30 3.120 11.407 -4.279 1.00 0.00 C ATOM 355 C ASN A 30 2.918 12.636 -5.164 1.00 0.00 C ATOM 356 O ASN A 30 3.867 13.357 -5.470 1.00 0.00 O ATOM 357 CB ASN A 30 4.481 11.481 -3.583 1.00 0.00 C ATOM 358 CG ASN A 30 4.393 12.111 -2.207 1.00 0.00 C ATOM 359 OD1 ASN A 30 3.305 12.422 -1.723 1.00 0.00 O ATOM 360 ND2 ASN A 30 5.542 12.302 -1.569 1.00 0.00 N ATOM 0 H ASN A 30 2.344 9.503 -4.696 1.00 0.00 H new ATOM 0 HA ASN A 30 2.333 11.396 -3.525 1.00 0.00 H new ATOM 0 HB2 ASN A 30 4.896 10.477 -3.494 1.00 0.00 H new ATOM 0 HB3 ASN A 30 5.171 12.057 -4.200 1.00 0.00 H new ATOM 0 HD21 ASN A 30 5.546 12.722 -0.639 1.00 0.00 H new ATOM 0 HD22 ASN A 30 6.421 12.029 -2.009 1.00 0.00 H new ATOM 367 N SER A 31 1.674 12.867 -5.572 1.00 0.00 N ATOM 368 CA SER A 31 1.350 14.009 -6.422 1.00 0.00 C ATOM 369 C SER A 31 -0.159 14.204 -6.521 1.00 0.00 C ATOM 370 O SER A 31 -0.669 15.299 -6.284 1.00 0.00 O ATOM 371 CB SER A 31 1.943 13.816 -7.818 1.00 0.00 C ATOM 372 OG SER A 31 3.248 14.363 -7.898 1.00 0.00 O ATOM 0 H SER A 31 0.875 12.281 -5.329 1.00 0.00 H new ATOM 0 HA SER A 31 1.784 14.901 -5.970 1.00 0.00 H new ATOM 0 HB2 SER A 31 1.975 12.753 -8.059 1.00 0.00 H new ATOM 0 HB3 SER A 31 1.300 14.292 -8.559 1.00 0.00 H new ATOM 0 HG SER A 31 3.752 14.127 -7.091 1.00 0.00 H new ATOM 378 N GLU A 32 -0.868 13.137 -6.873 1.00 0.00 N ATOM 379 CA GLU A 32 -2.319 13.193 -7.003 1.00 0.00 C ATOM 380 C GLU A 32 -2.998 12.932 -5.662 1.00 0.00 C ATOM 381 O GLU A 32 -2.805 11.880 -5.053 1.00 0.00 O ATOM 382 CB GLU A 32 -2.800 12.174 -8.038 1.00 0.00 C ATOM 383 CG GLU A 32 -4.292 12.252 -8.321 1.00 0.00 C ATOM 384 CD GLU A 32 -4.872 10.921 -8.759 1.00 0.00 C ATOM 385 OE1 GLU A 32 -4.428 10.394 -9.801 1.00 0.00 O ATOM 386 OE2 GLU A 32 -5.770 10.407 -8.061 1.00 0.00 O ATOM 0 H GLU A 32 -0.461 12.223 -7.073 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.589 14.195 -7.337 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -2.254 12.328 -8.968 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -2.557 11.171 -7.688 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -4.811 12.593 -7.425 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -4.473 12.996 -9.097 1.00 0.00 H new ATOM 393 N LYS A 33 -3.790 13.897 -5.209 1.00 0.00 N ATOM 394 CA LYS A 33 -4.497 13.771 -3.939 1.00 0.00 C ATOM 395 C LYS A 33 -5.665 12.795 -4.060 1.00 0.00 C ATOM 396 O LYS A 33 -6.829 13.191 -4.006 1.00 0.00 O ATOM 397 CB LYS A 33 -5.001 15.140 -3.475 1.00 0.00 C ATOM 398 CG LYS A 33 -4.114 15.790 -2.424 1.00 0.00 C ATOM 399 CD LYS A 33 -4.667 15.588 -1.023 1.00 0.00 C ATOM 400 CE LYS A 33 -5.367 16.839 -0.515 1.00 0.00 C ATOM 401 NZ LYS A 33 -4.408 17.810 0.079 1.00 0.00 N ATOM 0 H LYS A 33 -3.959 14.774 -5.701 1.00 0.00 H new ATOM 0 HA LYS A 33 -3.799 13.380 -3.199 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -5.074 15.803 -4.337 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -6.008 15.030 -3.072 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -3.110 15.370 -2.484 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.026 16.857 -2.631 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -5.367 14.753 -1.024 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -3.856 15.323 -0.345 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -5.902 17.314 -1.337 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -6.111 16.561 0.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -4.925 18.648 0.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -3.915 17.365 0.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -3.713 18.096 -0.640 1.00 0.00 H new ATOM 415 N SER A 34 -5.342 11.515 -4.220 1.00 0.00 N ATOM 416 CA SER A 34 -6.361 10.479 -4.346 1.00 0.00 C ATOM 417 C SER A 34 -6.951 10.134 -2.982 1.00 0.00 C ATOM 418 O SER A 34 -6.324 10.359 -1.949 1.00 0.00 O ATOM 419 CB SER A 34 -5.768 9.227 -4.989 1.00 0.00 C ATOM 420 OG SER A 34 -5.006 8.487 -4.053 1.00 0.00 O ATOM 0 H SER A 34 -4.383 11.171 -4.265 1.00 0.00 H new ATOM 0 HA SER A 34 -7.158 10.861 -4.983 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.569 8.603 -5.385 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.138 9.511 -5.832 1.00 0.00 H new ATOM 0 HG SER A 34 -4.930 7.558 -4.355 1.00 0.00 H new ATOM 426 N ASP A 35 -8.161 9.586 -2.989 1.00 0.00 N ATOM 427 CA ASP A 35 -8.835 9.210 -1.752 1.00 0.00 C ATOM 428 C ASP A 35 -8.638 7.727 -1.440 1.00 0.00 C ATOM 429 O ASP A 35 -9.016 7.258 -0.368 1.00 0.00 O ATOM 430 CB ASP A 35 -10.330 9.528 -1.847 1.00 0.00 C ATOM 431 CG ASP A 35 -10.676 10.871 -1.233 1.00 0.00 C ATOM 432 OD1 ASP A 35 -10.335 11.089 -0.052 1.00 0.00 O ATOM 433 OD2 ASP A 35 -11.286 11.705 -1.934 1.00 0.00 O ATOM 0 H ASP A 35 -8.695 9.392 -3.836 1.00 0.00 H new ATOM 0 HA ASP A 35 -8.393 9.789 -0.941 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -10.634 9.521 -2.894 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -10.898 8.745 -1.345 1.00 0.00 H new ATOM 438 N PHE A 36 -8.062 6.989 -2.387 1.00 0.00 N ATOM 439 CA PHE A 36 -7.836 5.558 -2.208 1.00 0.00 C ATOM 440 C PHE A 36 -6.432 5.248 -1.726 1.00 0.00 C ATOM 441 O PHE A 36 -6.187 4.169 -1.191 1.00 0.00 O ATOM 442 CB PHE A 36 -8.125 4.813 -3.515 1.00 0.00 C ATOM 443 CG PHE A 36 -6.946 4.720 -4.438 1.00 0.00 C ATOM 444 CD1 PHE A 36 -6.140 5.821 -4.676 1.00 0.00 C ATOM 445 CD2 PHE A 36 -6.638 3.523 -5.055 1.00 0.00 C ATOM 446 CE1 PHE A 36 -5.047 5.725 -5.514 1.00 0.00 C ATOM 447 CE2 PHE A 36 -5.549 3.420 -5.895 1.00 0.00 C ATOM 448 CZ PHE A 36 -4.753 4.522 -6.122 1.00 0.00 C ATOM 0 H PHE A 36 -7.744 7.358 -3.283 1.00 0.00 H new ATOM 0 HA PHE A 36 -8.522 5.217 -1.433 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -8.469 3.806 -3.279 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -8.941 5.315 -4.034 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -6.369 6.764 -4.201 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -7.258 2.657 -4.877 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -4.424 6.589 -5.693 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -5.321 2.479 -6.373 1.00 0.00 H new ATOM 0 HZ PHE A 36 -3.898 4.444 -6.777 1.00 0.00 H new ATOM 458 N CYS A 37 -5.510 6.185 -1.883 1.00 0.00 N ATOM 459 CA CYS A 37 -4.149 5.955 -1.423 1.00 0.00 C ATOM 460 C CYS A 37 -4.126 5.622 0.066 1.00 0.00 C ATOM 461 O CYS A 37 -3.072 5.314 0.623 1.00 0.00 O ATOM 462 CB CYS A 37 -3.257 7.164 -1.718 1.00 0.00 C ATOM 463 SG CYS A 37 -1.717 6.752 -2.606 1.00 0.00 S ATOM 0 H CYS A 37 -5.673 7.094 -2.316 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.753 5.100 -1.970 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.823 7.885 -2.308 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.002 7.653 -0.778 1.00 0.00 H new ATOM 468 N GLN A 38 -5.294 5.655 0.705 1.00 0.00 N ATOM 469 CA GLN A 38 -5.390 5.325 2.112 1.00 0.00 C ATOM 470 C GLN A 38 -5.562 3.827 2.293 1.00 0.00 C ATOM 471 O GLN A 38 -5.402 3.298 3.392 1.00 0.00 O ATOM 472 CB GLN A 38 -6.564 6.052 2.755 1.00 0.00 C ATOM 473 CG GLN A 38 -7.736 6.307 1.821 1.00 0.00 C ATOM 474 CD GLN A 38 -9.041 6.505 2.566 1.00 0.00 C ATOM 475 OE1 GLN A 38 -9.781 5.552 2.809 1.00 0.00 O ATOM 476 NE2 GLN A 38 -9.331 7.748 2.931 1.00 0.00 N ATOM 0 H GLN A 38 -6.180 5.907 0.266 1.00 0.00 H new ATOM 0 HA GLN A 38 -4.467 5.642 2.597 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -6.914 5.468 3.606 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -6.213 7.007 3.146 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -7.529 7.190 1.217 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -7.838 5.467 1.134 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -8.688 8.508 2.709 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -10.197 7.943 3.434 1.00 0.00 H new ATOM 485 N ASN A 39 -5.892 3.154 1.204 1.00 0.00 N ATOM 486 CA ASN A 39 -6.088 1.710 1.234 1.00 0.00 C ATOM 487 C ASN A 39 -4.751 0.983 1.277 1.00 0.00 C ATOM 488 O ASN A 39 -4.593 -0.008 1.990 1.00 0.00 O ATOM 489 CB ASN A 39 -6.902 1.256 0.024 1.00 0.00 C ATOM 490 CG ASN A 39 -7.824 0.096 0.346 1.00 0.00 C ATOM 491 OD1 ASN A 39 -8.490 0.086 1.380 1.00 0.00 O ATOM 492 ND2 ASN A 39 -7.866 -0.889 -0.543 1.00 0.00 N ATOM 0 H ASN A 39 -6.030 3.581 0.288 1.00 0.00 H new ATOM 0 HA ASN A 39 -6.642 1.461 2.139 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -7.493 2.093 -0.347 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -6.223 0.965 -0.778 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -8.468 -1.696 -0.382 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -7.296 -0.839 -1.387 1.00 0.00 H new ATOM 499 N CYS A 40 -3.796 1.489 0.505 1.00 0.00 N ATOM 500 CA CYS A 40 -2.450 0.910 0.433 1.00 0.00 C ATOM 501 C CYS A 40 -1.994 0.364 1.791 1.00 0.00 C ATOM 502 O CYS A 40 -1.676 -0.819 1.913 1.00 0.00 O ATOM 503 CB CYS A 40 -1.450 1.955 -0.074 1.00 0.00 C ATOM 504 SG CYS A 40 -0.500 1.437 -1.538 1.00 0.00 S ATOM 0 H CYS A 40 -3.927 2.308 -0.088 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.488 0.075 -0.267 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.990 2.872 -0.312 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.754 2.194 0.730 1.00 0.00 H new ATOM 509 N PRO A 41 -1.961 1.214 2.837 1.00 0.00 N ATOM 510 CA PRO A 41 -1.547 0.793 4.180 1.00 0.00 C ATOM 511 C PRO A 41 -2.505 -0.232 4.777 1.00 0.00 C ATOM 512 O PRO A 41 -3.609 0.110 5.201 1.00 0.00 O ATOM 513 CB PRO A 41 -1.578 2.090 5.003 1.00 0.00 C ATOM 514 CG PRO A 41 -1.618 3.194 4.002 1.00 0.00 C ATOM 515 CD PRO A 41 -2.326 2.639 2.801 1.00 0.00 C ATOM 0 HA PRO A 41 -0.569 0.311 4.168 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.450 2.120 5.656 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -0.699 2.171 5.642 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -2.145 4.062 4.399 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -0.611 3.523 3.744 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.405 2.782 2.865 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -1.995 3.118 1.879 1.00 0.00 H new