USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=10 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 Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -143:sc=-0.000112 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 167:sc=-0.00178 (180deg=-0.0705) USER MOD Single : A 22 CYS SG : rot 22:sc= 0.346 USER MOD Single : A 23 MET CE :methyl -164:sc= -7.4! (180deg=-8.88!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -152:sc= 0 (180deg=-0.00951) USER MOD Single : A 30 ASN : amide:sc= -0.356 K(o=-0.36,f=-1.2) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ -165:sc= 0.128 (180deg=0.0767) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -0.732 K(o=-0.73,f=-0.22) USER MOD Single : A 39 ASN : amide:sc= -1.78 K(o=-1.8,f=-1) USER MOD ----------------------------------------------------------------- ATOM 92 N GLY A 12 0.991 -3.087 -3.240 1.00 0.00 N ATOM 93 CA GLY A 12 1.338 -1.792 -3.796 1.00 0.00 C ATOM 94 C GLY A 12 0.170 -1.175 -4.534 1.00 0.00 C ATOM 95 O GLY A 12 0.330 -0.630 -5.626 1.00 0.00 O ATOM 0 HA2 GLY A 12 1.657 -1.125 -2.995 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.183 -1.901 -4.476 1.00 0.00 H new ATOM 99 N ARG A 13 -1.014 -1.287 -3.941 1.00 0.00 N ATOM 100 CA ARG A 13 -2.235 -0.764 -4.546 1.00 0.00 C ATOM 101 C ARG A 13 -3.154 -0.134 -3.505 1.00 0.00 C ATOM 102 O ARG A 13 -2.872 -0.167 -2.312 1.00 0.00 O ATOM 103 CB ARG A 13 -2.964 -1.908 -5.257 1.00 0.00 C ATOM 104 CG ARG A 13 -4.332 -2.215 -4.674 1.00 0.00 C ATOM 105 CD ARG A 13 -4.508 -3.694 -4.380 1.00 0.00 C ATOM 106 NE ARG A 13 -3.803 -4.095 -3.164 1.00 0.00 N ATOM 107 CZ ARG A 13 -4.072 -5.203 -2.479 1.00 0.00 C ATOM 108 NH1 ARG A 13 -5.036 -6.023 -2.880 1.00 0.00 N ATOM 109 NH2 ARG A 13 -3.376 -5.494 -1.388 1.00 0.00 N ATOM 0 H ARG A 13 -1.155 -1.738 -3.037 1.00 0.00 H new ATOM 0 HA ARG A 13 -1.963 0.015 -5.258 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.076 -1.656 -6.311 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.348 -2.806 -5.208 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.471 -1.644 -3.756 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.104 -1.890 -5.371 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.569 -3.920 -4.276 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.139 -4.278 -5.223 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.059 -3.488 -2.820 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -5.575 -5.805 -3.718 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -5.237 -6.871 -2.350 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.634 -4.868 -1.074 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -3.582 -6.344 -0.863 1.00 0.00 H new ATOM 123 N ALA A 14 -4.286 0.389 -3.975 1.00 0.00 N ATOM 124 CA ALA A 14 -5.285 0.969 -3.098 1.00 0.00 C ATOM 125 C ALA A 14 -6.690 0.655 -3.613 1.00 0.00 C ATOM 126 O ALA A 14 -6.856 -0.145 -4.535 1.00 0.00 O ATOM 127 CB ALA A 14 -5.081 2.466 -2.947 1.00 0.00 C ATOM 0 H ALA A 14 -4.529 0.420 -4.965 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.173 0.522 -2.110 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.845 2.872 -2.284 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.095 2.658 -2.525 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.157 2.944 -3.924 1.00 0.00 H new ATOM 133 N TYR A 15 -7.698 1.282 -3.016 1.00 0.00 N ATOM 134 CA TYR A 15 -9.085 1.063 -3.418 1.00 0.00 C ATOM 135 C TYR A 15 -9.912 2.317 -3.169 1.00 0.00 C ATOM 136 O TYR A 15 -10.066 2.752 -2.027 1.00 0.00 O ATOM 137 CB TYR A 15 -9.682 -0.123 -2.655 1.00 0.00 C ATOM 138 CG TYR A 15 -11.145 -0.364 -2.954 1.00 0.00 C ATOM 139 CD1 TYR A 15 -11.539 -1.025 -4.110 1.00 0.00 C ATOM 140 CD2 TYR A 15 -12.132 0.072 -2.079 1.00 0.00 C ATOM 141 CE1 TYR A 15 -12.875 -1.246 -4.386 1.00 0.00 C ATOM 142 CE2 TYR A 15 -13.470 -0.145 -2.348 1.00 0.00 C ATOM 143 CZ TYR A 15 -13.836 -0.804 -3.503 1.00 0.00 C ATOM 144 OH TYR A 15 -15.168 -1.022 -3.774 1.00 0.00 O ATOM 0 H TYR A 15 -7.581 1.947 -2.251 1.00 0.00 H new ATOM 0 HA TYR A 15 -9.104 0.837 -4.484 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -9.117 -1.023 -2.900 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -9.562 0.047 -1.585 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -10.789 -1.372 -4.805 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -11.849 0.589 -1.174 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -13.164 -1.763 -5.289 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -14.225 0.200 -1.657 1.00 0.00 H new ATOM 0 HH TYR A 15 -15.714 -0.649 -3.051 1.00 0.00 H new ATOM 154 N SER A 16 -10.429 2.907 -4.242 1.00 0.00 N ATOM 155 CA SER A 16 -11.221 4.125 -4.130 1.00 0.00 C ATOM 156 C SER A 16 -12.687 3.804 -3.867 1.00 0.00 C ATOM 157 O SER A 16 -13.420 3.412 -4.775 1.00 0.00 O ATOM 158 CB SER A 16 -11.086 4.967 -5.402 1.00 0.00 C ATOM 159 OG SER A 16 -10.569 4.197 -6.473 1.00 0.00 O ATOM 0 H SER A 16 -10.314 2.562 -5.195 1.00 0.00 H new ATOM 0 HA SER A 16 -10.840 4.697 -3.284 1.00 0.00 H new ATOM 0 HB2 SER A 16 -12.060 5.372 -5.678 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.430 5.816 -5.211 1.00 0.00 H new ATOM 0 HG SER A 16 -9.972 4.752 -7.017 1.00 0.00 H new ATOM 165 N GLN A 17 -13.109 3.974 -2.618 1.00 0.00 N ATOM 166 CA GLN A 17 -14.489 3.705 -2.238 1.00 0.00 C ATOM 167 C GLN A 17 -15.444 4.610 -3.005 1.00 0.00 C ATOM 168 O GLN A 17 -16.590 4.242 -3.268 1.00 0.00 O ATOM 169 CB GLN A 17 -14.676 3.897 -0.733 1.00 0.00 C ATOM 170 CG GLN A 17 -14.211 2.708 0.093 1.00 0.00 C ATOM 171 CD GLN A 17 -14.251 2.982 1.584 1.00 0.00 C ATOM 172 OE1 GLN A 17 -13.246 3.369 2.182 1.00 0.00 O ATOM 173 NE2 GLN A 17 -15.414 2.781 2.192 1.00 0.00 N ATOM 0 H GLN A 17 -12.515 4.296 -1.854 1.00 0.00 H new ATOM 0 HA GLN A 17 -14.716 2.669 -2.490 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -14.128 4.785 -0.417 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -15.730 4.083 -0.527 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -14.840 1.846 -0.131 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -13.194 2.444 -0.197 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -16.221 2.460 1.657 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -15.501 2.948 3.195 1.00 0.00 H new ATOM 182 N ASP A 18 -14.962 5.791 -3.368 1.00 0.00 N ATOM 183 CA ASP A 18 -15.769 6.747 -4.115 1.00 0.00 C ATOM 184 C ASP A 18 -16.184 6.154 -5.455 1.00 0.00 C ATOM 185 O ASP A 18 -17.370 6.080 -5.776 1.00 0.00 O ATOM 186 CB ASP A 18 -14.992 8.047 -4.333 1.00 0.00 C ATOM 187 CG ASP A 18 -14.929 8.900 -3.082 1.00 0.00 C ATOM 188 OD1 ASP A 18 -14.329 8.446 -2.084 1.00 0.00 O ATOM 189 OD2 ASP A 18 -15.479 10.021 -3.099 1.00 0.00 O ATOM 0 H ASP A 18 -14.016 6.110 -3.157 1.00 0.00 H new ATOM 0 HA ASP A 18 -16.665 6.969 -3.536 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -13.979 7.811 -4.660 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -15.461 8.617 -5.135 1.00 0.00 H new ATOM 194 N LEU A 19 -15.195 5.721 -6.231 1.00 0.00 N ATOM 195 CA LEU A 19 -15.447 5.124 -7.532 1.00 0.00 C ATOM 196 C LEU A 19 -15.876 3.666 -7.383 1.00 0.00 C ATOM 197 O LEU A 19 -16.521 3.104 -8.269 1.00 0.00 O ATOM 198 CB LEU A 19 -14.198 5.216 -8.411 1.00 0.00 C ATOM 199 CG LEU A 19 -14.411 4.846 -9.880 1.00 0.00 C ATOM 200 CD1 LEU A 19 -14.847 6.065 -10.678 1.00 0.00 C ATOM 201 CD2 LEU A 19 -13.141 4.248 -10.465 1.00 0.00 C ATOM 0 H LEU A 19 -14.209 5.774 -5.977 1.00 0.00 H new ATOM 0 HA LEU A 19 -16.256 5.676 -8.009 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -13.811 6.234 -8.361 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -13.431 4.563 -7.995 1.00 0.00 H new ATOM 0 HG LEU A 19 -15.202 4.098 -9.939 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -14.994 5.784 -11.721 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -15.782 6.451 -10.271 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -14.078 6.835 -10.615 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -13.309 3.990 -11.511 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -12.331 4.974 -10.396 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -12.872 3.350 -9.908 1.00 0.00 H new ATOM 213 N GLY A 20 -15.514 3.063 -6.256 1.00 0.00 N ATOM 214 CA GLY A 20 -15.868 1.678 -6.003 1.00 0.00 C ATOM 215 C GLY A 20 -15.063 0.708 -6.843 1.00 0.00 C ATOM 216 O GLY A 20 -15.623 -0.195 -7.465 1.00 0.00 O ATOM 0 H GLY A 20 -14.980 3.510 -5.511 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -15.713 1.454 -4.948 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -16.929 1.535 -6.207 1.00 0.00 H new ATOM 220 N LYS A 21 -13.745 0.891 -6.863 1.00 0.00 N ATOM 221 CA LYS A 21 -12.868 0.017 -7.637 1.00 0.00 C ATOM 222 C LYS A 21 -11.466 -0.008 -7.039 1.00 0.00 C ATOM 223 O LYS A 21 -11.118 0.838 -6.215 1.00 0.00 O ATOM 224 CB LYS A 21 -12.799 0.479 -9.095 1.00 0.00 C ATOM 225 CG LYS A 21 -14.117 1.011 -9.634 1.00 0.00 C ATOM 226 CD LYS A 21 -13.994 1.442 -11.085 1.00 0.00 C ATOM 227 CE LYS A 21 -14.311 0.299 -12.035 1.00 0.00 C ATOM 228 NZ LYS A 21 -15.771 0.012 -12.093 1.00 0.00 N ATOM 0 H LYS A 21 -13.263 1.633 -6.355 1.00 0.00 H new ATOM 0 HA LYS A 21 -13.283 -0.990 -7.603 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -12.041 1.257 -9.184 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -12.474 -0.356 -9.716 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -14.884 0.241 -9.546 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -14.443 1.857 -9.029 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -14.671 2.274 -11.277 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -12.983 1.803 -11.274 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -13.950 0.546 -13.033 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -13.778 -0.596 -11.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -15.970 -0.612 -12.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -16.068 -0.456 -11.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -16.296 0.903 -12.205 1.00 0.00 H new ATOM 242 N CYS A 22 -10.662 -0.980 -7.458 1.00 0.00 N ATOM 243 CA CYS A 22 -9.298 -1.104 -6.960 1.00 0.00 C ATOM 244 C CYS A 22 -8.286 -0.745 -8.041 1.00 0.00 C ATOM 245 O CYS A 22 -8.351 -1.250 -9.163 1.00 0.00 O ATOM 246 CB CYS A 22 -9.035 -2.524 -6.442 1.00 0.00 C ATOM 247 SG CYS A 22 -8.913 -3.800 -7.742 1.00 0.00 S ATOM 0 H CYS A 22 -10.931 -1.691 -8.139 1.00 0.00 H new ATOM 0 HA CYS A 22 -9.182 -0.403 -6.133 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -8.109 -2.521 -5.867 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -9.835 -2.800 -5.755 1.00 0.00 H new ATOM 0 HG CYS A 22 -8.605 -3.239 -8.874 1.00 0.00 H new ATOM 252 N MET A 23 -7.344 0.122 -7.690 1.00 0.00 N ATOM 253 CA MET A 23 -6.300 0.542 -8.617 1.00 0.00 C ATOM 254 C MET A 23 -4.937 0.213 -8.023 1.00 0.00 C ATOM 255 O MET A 23 -4.835 -0.620 -7.127 1.00 0.00 O ATOM 256 CB MET A 23 -6.409 2.042 -8.961 1.00 0.00 C ATOM 257 CG MET A 23 -7.340 2.839 -8.071 1.00 0.00 C ATOM 258 SD MET A 23 -8.931 3.195 -8.846 1.00 0.00 S ATOM 259 CE MET A 23 -9.383 1.587 -9.493 1.00 0.00 C ATOM 0 H MET A 23 -7.282 0.550 -6.766 1.00 0.00 H new ATOM 0 HA MET A 23 -6.426 -0.003 -9.552 1.00 0.00 H new ATOM 0 HB2 MET A 23 -5.414 2.484 -8.908 1.00 0.00 H new ATOM 0 HB3 MET A 23 -6.747 2.139 -9.993 1.00 0.00 H new ATOM 0 HG2 MET A 23 -7.509 2.288 -7.146 1.00 0.00 H new ATOM 0 HG3 MET A 23 -6.857 3.778 -7.799 1.00 0.00 H new ATOM 0 HE1 MET A 23 -10.180 1.701 -10.227 1.00 0.00 H new ATOM 0 HE2 MET A 23 -8.515 1.129 -9.968 1.00 0.00 H new ATOM 0 HE3 MET A 23 -9.729 0.951 -8.678 1.00 0.00 H new ATOM 269 N GLU A 24 -3.894 0.853 -8.525 1.00 0.00 N ATOM 270 CA GLU A 24 -2.547 0.597 -8.031 1.00 0.00 C ATOM 271 C GLU A 24 -2.041 1.732 -7.157 1.00 0.00 C ATOM 272 O GLU A 24 -2.502 2.866 -7.255 1.00 0.00 O ATOM 273 CB GLU A 24 -1.573 0.401 -9.188 1.00 0.00 C ATOM 274 CG GLU A 24 -1.291 1.677 -9.947 1.00 0.00 C ATOM 275 CD GLU A 24 -1.282 1.477 -11.450 1.00 0.00 C ATOM 276 OE1 GLU A 24 -2.294 0.980 -11.989 1.00 0.00 O ATOM 277 OE2 GLU A 24 -0.264 1.818 -12.090 1.00 0.00 O ATOM 0 H GLU A 24 -3.950 1.549 -9.269 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.601 -0.313 -7.433 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -0.636 -0.000 -8.802 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -1.979 -0.342 -9.875 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -2.044 2.422 -9.689 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.327 2.076 -9.632 1.00 0.00 H new ATOM 284 N CYS A 25 -1.069 1.408 -6.324 1.00 0.00 N ATOM 285 CA CYS A 25 -0.457 2.389 -5.439 1.00 0.00 C ATOM 286 C CYS A 25 0.678 3.095 -6.157 1.00 0.00 C ATOM 287 O CYS A 25 0.961 4.264 -5.897 1.00 0.00 O ATOM 288 CB CYS A 25 0.057 1.720 -4.163 1.00 0.00 C ATOM 289 SG CYS A 25 0.453 2.874 -2.812 1.00 0.00 S ATOM 0 H CYS A 25 -0.683 0.468 -6.240 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.212 3.123 -5.158 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.694 1.013 -3.811 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.950 1.143 -4.405 1.00 0.00 H new ATOM 294 N SER A 26 1.310 2.386 -7.087 1.00 0.00 N ATOM 295 CA SER A 26 2.392 2.960 -7.866 1.00 0.00 C ATOM 296 C SER A 26 1.909 4.226 -8.565 1.00 0.00 C ATOM 297 O SER A 26 2.705 5.092 -8.928 1.00 0.00 O ATOM 298 CB SER A 26 2.907 1.953 -8.896 1.00 0.00 C ATOM 299 OG SER A 26 3.974 1.184 -8.369 1.00 0.00 O ATOM 0 H SER A 26 1.090 1.417 -7.316 1.00 0.00 H new ATOM 0 HA SER A 26 3.212 3.212 -7.194 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.095 1.293 -9.201 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.242 2.481 -9.789 1.00 0.00 H new ATOM 0 HG SER A 26 4.284 0.547 -9.046 1.00 0.00 H new ATOM 305 N VAL A 27 0.589 4.328 -8.745 1.00 0.00 N ATOM 306 CA VAL A 27 0.000 5.493 -9.392 1.00 0.00 C ATOM 307 C VAL A 27 0.086 6.721 -8.488 1.00 0.00 C ATOM 308 O VAL A 27 0.121 7.856 -8.966 1.00 0.00 O ATOM 309 CB VAL A 27 -1.473 5.236 -9.791 1.00 0.00 C ATOM 310 CG1 VAL A 27 -2.247 6.540 -9.943 1.00 0.00 C ATOM 311 CG2 VAL A 27 -1.536 4.430 -11.078 1.00 0.00 C ATOM 0 H VAL A 27 -0.084 3.620 -8.452 1.00 0.00 H new ATOM 0 HA VAL A 27 0.573 5.682 -10.300 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.941 4.664 -8.990 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -3.277 6.321 -10.224 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -2.236 7.082 -8.997 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.782 7.151 -10.717 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -2.578 4.256 -11.348 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.041 4.982 -11.877 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.034 3.473 -10.933 1.00 0.00 H new ATOM 321 N CYS A 28 0.117 6.486 -7.183 1.00 0.00 N ATOM 322 CA CYS A 28 0.196 7.569 -6.212 1.00 0.00 C ATOM 323 C CYS A 28 1.569 8.233 -6.250 1.00 0.00 C ATOM 324 O CYS A 28 2.393 8.032 -5.357 1.00 0.00 O ATOM 325 CB CYS A 28 -0.096 7.044 -4.804 1.00 0.00 C ATOM 326 SG CYS A 28 -1.794 7.370 -4.226 1.00 0.00 S ATOM 0 H CYS A 28 0.089 5.553 -6.772 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.554 8.315 -6.474 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.083 5.969 -4.784 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.607 7.497 -4.106 1.00 0.00 H new ATOM 331 N LYS A 29 1.810 9.024 -7.290 1.00 0.00 N ATOM 332 CA LYS A 29 3.083 9.717 -7.445 1.00 0.00 C ATOM 333 C LYS A 29 2.896 11.043 -8.178 1.00 0.00 C ATOM 334 O LYS A 29 3.456 11.255 -9.255 1.00 0.00 O ATOM 335 CB LYS A 29 4.077 8.836 -8.204 1.00 0.00 C ATOM 336 CG LYS A 29 4.636 7.694 -7.373 1.00 0.00 C ATOM 337 CD LYS A 29 5.604 8.196 -6.314 1.00 0.00 C ATOM 338 CE LYS A 29 7.037 8.198 -6.825 1.00 0.00 C ATOM 339 NZ LYS A 29 7.496 9.568 -7.182 1.00 0.00 N ATOM 0 H LYS A 29 1.140 9.201 -8.038 1.00 0.00 H new ATOM 0 HA LYS A 29 3.478 9.926 -6.451 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.586 8.426 -9.086 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.902 9.455 -8.557 1.00 0.00 H new ATOM 0 HG2 LYS A 29 3.817 7.157 -6.894 1.00 0.00 H new ATOM 0 HG3 LYS A 29 5.145 6.984 -8.025 1.00 0.00 H new ATOM 0 HD2 LYS A 29 5.323 9.205 -6.012 1.00 0.00 H new ATOM 0 HD3 LYS A 29 5.534 7.566 -5.427 1.00 0.00 H new ATOM 0 HE2 LYS A 29 7.695 7.782 -6.062 1.00 0.00 H new ATOM 0 HE3 LYS A 29 7.112 7.551 -7.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 8.221 9.509 -7.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 6.689 10.125 -7.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 7.899 10.029 -6.341 1.00 0.00 H new ATOM 353 N ASN A 30 2.103 11.932 -7.588 1.00 0.00 N ATOM 354 CA ASN A 30 1.842 13.237 -8.187 1.00 0.00 C ATOM 355 C ASN A 30 1.200 14.180 -7.175 1.00 0.00 C ATOM 356 O ASN A 30 0.554 13.740 -6.223 1.00 0.00 O ATOM 357 CB ASN A 30 0.935 13.087 -9.411 1.00 0.00 C ATOM 358 CG ASN A 30 1.705 13.170 -10.714 1.00 0.00 C ATOM 359 OD1 ASN A 30 2.677 13.919 -10.828 1.00 0.00 O ATOM 360 ND2 ASN A 30 1.276 12.400 -11.707 1.00 0.00 N ATOM 0 H ASN A 30 1.631 11.774 -6.698 1.00 0.00 H new ATOM 0 HA ASN A 30 2.795 13.664 -8.500 1.00 0.00 H new ATOM 0 HB2 ASN A 30 0.415 12.130 -9.360 1.00 0.00 H new ATOM 0 HB3 ASN A 30 0.172 13.866 -9.392 1.00 0.00 H new ATOM 0 HD21 ASN A 30 1.756 12.414 -12.607 1.00 0.00 H new ATOM 0 HD22 ASN A 30 0.467 11.794 -11.570 1.00 0.00 H new ATOM 367 N SER A 31 1.381 15.480 -7.387 1.00 0.00 N ATOM 368 CA SER A 31 0.819 16.486 -6.495 1.00 0.00 C ATOM 369 C SER A 31 -0.705 16.462 -6.538 1.00 0.00 C ATOM 370 O SER A 31 -1.322 17.106 -7.388 1.00 0.00 O ATOM 371 CB SER A 31 1.329 17.877 -6.874 1.00 0.00 C ATOM 372 OG SER A 31 2.499 18.209 -6.147 1.00 0.00 O ATOM 0 H SER A 31 1.913 15.861 -8.170 1.00 0.00 H new ATOM 0 HA SER A 31 1.140 16.253 -5.480 1.00 0.00 H new ATOM 0 HB2 SER A 31 1.540 17.911 -7.943 1.00 0.00 H new ATOM 0 HB3 SER A 31 0.553 18.617 -6.678 1.00 0.00 H new ATOM 0 HG SER A 31 2.805 19.102 -6.410 1.00 0.00 H new ATOM 378 N GLU A 32 -1.306 15.717 -5.618 1.00 0.00 N ATOM 379 CA GLU A 32 -2.759 15.610 -5.551 1.00 0.00 C ATOM 380 C GLU A 32 -3.200 15.024 -4.215 1.00 0.00 C ATOM 381 O GLU A 32 -2.379 14.778 -3.332 1.00 0.00 O ATOM 382 CB GLU A 32 -3.280 14.743 -6.700 1.00 0.00 C ATOM 383 CG GLU A 32 -2.757 13.317 -6.672 1.00 0.00 C ATOM 384 CD GLU A 32 -2.860 12.631 -8.020 1.00 0.00 C ATOM 385 OE1 GLU A 32 -2.165 13.066 -8.962 1.00 0.00 O ATOM 386 OE2 GLU A 32 -3.638 11.661 -8.134 1.00 0.00 O ATOM 0 H GLU A 32 -0.810 15.178 -4.908 1.00 0.00 H new ATOM 0 HA GLU A 32 -3.178 16.612 -5.642 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -4.369 14.722 -6.663 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -3.002 15.205 -7.647 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -1.716 13.322 -6.350 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -3.316 12.743 -5.933 1.00 0.00 H new ATOM 393 N LYS A 33 -4.503 14.803 -4.073 1.00 0.00 N ATOM 394 CA LYS A 33 -5.054 14.245 -2.845 1.00 0.00 C ATOM 395 C LYS A 33 -5.918 13.023 -3.140 1.00 0.00 C ATOM 396 O LYS A 33 -7.146 13.092 -3.102 1.00 0.00 O ATOM 397 CB LYS A 33 -5.879 15.300 -2.106 1.00 0.00 C ATOM 398 CG LYS A 33 -5.035 16.388 -1.462 1.00 0.00 C ATOM 399 CD LYS A 33 -4.455 15.930 -0.132 1.00 0.00 C ATOM 400 CE LYS A 33 -2.985 16.299 -0.005 1.00 0.00 C ATOM 401 NZ LYS A 33 -2.099 15.110 -0.146 1.00 0.00 N ATOM 0 H LYS A 33 -5.197 15.002 -4.794 1.00 0.00 H new ATOM 0 HA LYS A 33 -4.222 13.935 -2.213 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -6.577 15.759 -2.806 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -6.475 14.810 -1.336 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.225 16.669 -2.136 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -5.644 17.279 -1.307 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -5.016 16.383 0.685 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -4.569 14.850 -0.037 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.728 17.035 -0.767 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.811 16.768 0.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -1.145 15.346 0.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -2.482 14.323 0.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -2.051 14.829 -1.146 1.00 0.00 H new ATOM 415 N SER A 34 -5.266 11.902 -3.437 1.00 0.00 N ATOM 416 CA SER A 34 -5.974 10.664 -3.739 1.00 0.00 C ATOM 417 C SER A 34 -6.704 10.139 -2.507 1.00 0.00 C ATOM 418 O SER A 34 -6.141 10.092 -1.414 1.00 0.00 O ATOM 419 CB SER A 34 -4.997 9.607 -4.258 1.00 0.00 C ATOM 420 OG SER A 34 -4.935 9.622 -5.674 1.00 0.00 O ATOM 0 H SER A 34 -4.249 11.827 -3.475 1.00 0.00 H new ATOM 0 HA SER A 34 -6.713 10.877 -4.512 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.005 9.790 -3.845 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.308 8.620 -3.915 1.00 0.00 H new ATOM 0 HG SER A 34 -4.303 8.939 -5.981 1.00 0.00 H new ATOM 426 N ASP A 35 -7.960 9.746 -2.692 1.00 0.00 N ATOM 427 CA ASP A 35 -8.765 9.225 -1.593 1.00 0.00 C ATOM 428 C ASP A 35 -8.509 7.738 -1.382 1.00 0.00 C ATOM 429 O ASP A 35 -8.648 7.223 -0.273 1.00 0.00 O ATOM 430 CB ASP A 35 -10.254 9.463 -1.862 1.00 0.00 C ATOM 431 CG ASP A 35 -10.641 10.923 -1.726 1.00 0.00 C ATOM 432 OD1 ASP A 35 -10.319 11.528 -0.682 1.00 0.00 O ATOM 433 OD2 ASP A 35 -11.265 11.462 -2.665 1.00 0.00 O ATOM 0 H ASP A 35 -8.442 9.778 -3.591 1.00 0.00 H new ATOM 0 HA ASP A 35 -8.476 9.756 -0.686 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -10.499 9.117 -2.866 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -10.846 8.867 -1.167 1.00 0.00 H new ATOM 438 N PHE A 36 -8.146 7.055 -2.457 1.00 0.00 N ATOM 439 CA PHE A 36 -7.879 5.624 -2.402 1.00 0.00 C ATOM 440 C PHE A 36 -6.494 5.330 -1.864 1.00 0.00 C ATOM 441 O PHE A 36 -6.244 4.240 -1.353 1.00 0.00 O ATOM 442 CB PHE A 36 -8.083 4.996 -3.788 1.00 0.00 C ATOM 443 CG PHE A 36 -6.829 4.856 -4.602 1.00 0.00 C ATOM 444 CD1 PHE A 36 -5.948 5.914 -4.737 1.00 0.00 C ATOM 445 CD2 PHE A 36 -6.533 3.657 -5.225 1.00 0.00 C ATOM 446 CE1 PHE A 36 -4.792 5.778 -5.481 1.00 0.00 C ATOM 447 CE2 PHE A 36 -5.379 3.512 -5.968 1.00 0.00 C ATOM 448 CZ PHE A 36 -4.508 4.573 -6.095 1.00 0.00 C ATOM 0 H PHE A 36 -8.029 7.470 -3.382 1.00 0.00 H new ATOM 0 HA PHE A 36 -8.589 5.174 -1.708 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -8.531 4.010 -3.663 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -8.797 5.603 -4.346 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -6.166 6.856 -4.256 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -7.213 2.824 -5.129 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -4.112 6.611 -5.583 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -5.159 2.570 -6.448 1.00 0.00 H new ATOM 0 HZ PHE A 36 -3.603 4.462 -6.675 1.00 0.00 H new ATOM 458 N CYS A 37 -5.603 6.304 -1.933 1.00 0.00 N ATOM 459 CA CYS A 37 -4.264 6.112 -1.404 1.00 0.00 C ATOM 460 C CYS A 37 -4.319 5.786 0.084 1.00 0.00 C ATOM 461 O CYS A 37 -3.290 5.551 0.716 1.00 0.00 O ATOM 462 CB CYS A 37 -3.400 7.349 -1.650 1.00 0.00 C ATOM 463 SG CYS A 37 -1.714 6.976 -2.235 1.00 0.00 S ATOM 0 H CYS A 37 -5.778 7.221 -2.343 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.809 5.270 -1.926 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.895 7.985 -2.384 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.334 7.922 -0.725 1.00 0.00 H new ATOM 468 N GLN A 38 -5.532 5.745 0.635 1.00 0.00 N ATOM 469 CA GLN A 38 -5.718 5.414 2.034 1.00 0.00 C ATOM 470 C GLN A 38 -5.773 3.908 2.206 1.00 0.00 C ATOM 471 O GLN A 38 -5.591 3.381 3.305 1.00 0.00 O ATOM 472 CB GLN A 38 -7.007 6.040 2.548 1.00 0.00 C ATOM 473 CG GLN A 38 -8.269 5.380 2.012 1.00 0.00 C ATOM 474 CD GLN A 38 -9.532 6.097 2.449 1.00 0.00 C ATOM 475 OE1 GLN A 38 -10.450 5.486 2.997 1.00 0.00 O ATOM 476 NE2 GLN A 38 -9.584 7.402 2.208 1.00 0.00 N ATOM 0 H GLN A 38 -6.396 5.938 0.128 1.00 0.00 H new ATOM 0 HA GLN A 38 -4.878 5.807 2.606 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -7.016 5.988 3.637 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -7.019 7.096 2.279 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -8.228 5.356 0.923 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -8.306 4.345 2.353 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -8.800 7.868 1.751 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -10.408 7.938 2.480 1.00 0.00 H new ATOM 485 N ASN A 39 -6.029 3.226 1.104 1.00 0.00 N ATOM 486 CA ASN A 39 -6.117 1.771 1.110 1.00 0.00 C ATOM 487 C ASN A 39 -4.734 1.138 1.012 1.00 0.00 C ATOM 488 O ASN A 39 -4.472 0.088 1.600 1.00 0.00 O ATOM 489 CB ASN A 39 -7.009 1.289 -0.033 1.00 0.00 C ATOM 490 CG ASN A 39 -7.880 0.116 0.370 1.00 0.00 C ATOM 491 OD1 ASN A 39 -7.429 -1.028 0.394 1.00 0.00 O ATOM 492 ND2 ASN A 39 -9.139 0.397 0.688 1.00 0.00 N ATOM 0 H ASN A 39 -6.180 3.654 0.191 1.00 0.00 H new ATOM 0 HA ASN A 39 -6.562 1.461 2.056 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -7.642 2.111 -0.367 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -6.386 1.002 -0.880 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -9.774 -0.351 0.966 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -9.471 1.361 0.654 1.00 0.00 H new ATOM 499 N CYS A 40 -3.856 1.788 0.266 1.00 0.00 N ATOM 500 CA CYS A 40 -2.489 1.311 0.075 1.00 0.00 C ATOM 501 C CYS A 40 -1.790 1.038 1.409 1.00 0.00 C ATOM 502 O CYS A 40 -1.237 -0.044 1.609 1.00 0.00 O ATOM 503 CB CYS A 40 -1.692 2.327 -0.749 1.00 0.00 C ATOM 504 SG CYS A 40 0.013 1.817 -1.136 1.00 0.00 S ATOM 0 H CYS A 40 -4.066 2.658 -0.224 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.537 0.366 -0.466 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.222 2.514 -1.683 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.661 3.271 -0.206 1.00 0.00 H new ATOM 509 N PRO A 41 -1.804 2.006 2.345 1.00 0.00 N ATOM 510 CA PRO A 41 -1.168 1.844 3.656 1.00 0.00 C ATOM 511 C PRO A 41 -1.436 0.473 4.272 1.00 0.00 C ATOM 512 O PRO A 41 -2.573 0.005 4.297 1.00 0.00 O ATOM 513 CB PRO A 41 -1.822 2.940 4.493 1.00 0.00 C ATOM 514 CG PRO A 41 -2.151 4.015 3.517 1.00 0.00 C ATOM 515 CD PRO A 41 -2.440 3.331 2.205 1.00 0.00 C ATOM 0 HA PRO A 41 -0.082 1.917 3.596 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.717 2.574 4.995 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -1.147 3.302 5.268 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -3.013 4.592 3.852 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -1.320 4.714 3.415 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.512 3.243 2.029 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -2.024 3.887 1.365 1.00 0.00 H new