USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=7 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 -175:sc= -0.861 USER MOD Single : A 16 SER OG : rot -170:sc= 0.0208 USER MOD Single : A 17 GLN : amide:sc= -0.227 K(o=-0.23,f=-2.3!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 CYS SG : rot 180:sc= -0.351 USER MOD Single : A 23 MET CE :methyl -139:sc= -0.341 (180deg=-1.98!) 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= -0.177 K(o=-0.18,f=-1.8!) 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 28:sc= -0.497 USER MOD Single : A 38 GLN : amide:sc= 0.0116 X(o=0.012,f=-0.34) USER MOD Single : A 39 ASN : amide:sc= -0.603 K(o=-0.6,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 92 N GLY A 12 1.161 -2.695 -2.832 1.00 0.00 N ATOM 93 CA GLY A 12 1.218 -1.402 -3.489 1.00 0.00 C ATOM 94 C GLY A 12 -0.066 -1.092 -4.228 1.00 0.00 C ATOM 95 O GLY A 12 -0.046 -0.587 -5.349 1.00 0.00 O ATOM 0 HA2 GLY A 12 1.408 -0.625 -2.748 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.054 -1.386 -4.189 1.00 0.00 H new ATOM 99 N ARG A 13 -1.189 -1.424 -3.597 1.00 0.00 N ATOM 100 CA ARG A 13 -2.501 -1.210 -4.194 1.00 0.00 C ATOM 101 C ARG A 13 -3.367 -0.258 -3.366 1.00 0.00 C ATOM 102 O ARG A 13 -2.938 0.280 -2.346 1.00 0.00 O ATOM 103 CB ARG A 13 -3.230 -2.543 -4.317 1.00 0.00 C ATOM 104 CG ARG A 13 -4.124 -2.828 -3.126 1.00 0.00 C ATOM 105 CD ARG A 13 -4.097 -4.295 -2.729 1.00 0.00 C ATOM 106 NE ARG A 13 -3.051 -4.573 -1.746 1.00 0.00 N ATOM 107 CZ ARG A 13 -3.086 -5.591 -0.888 1.00 0.00 C ATOM 108 NH1 ARG A 13 -4.107 -6.441 -0.893 1.00 0.00 N ATOM 109 NH2 ARG A 13 -2.095 -5.761 -0.024 1.00 0.00 N ATOM 0 H ARG A 13 -1.215 -1.844 -2.668 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.339 -0.760 -5.174 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.831 -2.542 -5.226 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.499 -3.345 -4.419 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.806 -2.218 -2.280 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.147 -2.536 -3.363 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.066 -4.578 -2.318 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.935 -4.908 -3.615 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.245 -3.949 -1.715 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.871 -6.316 -1.557 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -4.127 -7.218 -0.233 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.308 -5.113 -0.017 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.120 -6.540 0.634 1.00 0.00 H new ATOM 123 N ALA A 14 -4.612 -0.118 -3.808 1.00 0.00 N ATOM 124 CA ALA A 14 -5.612 0.697 -3.124 1.00 0.00 C ATOM 125 C ALA A 14 -6.923 0.679 -3.895 1.00 0.00 C ATOM 126 O ALA A 14 -6.935 0.525 -5.117 1.00 0.00 O ATOM 127 CB ALA A 14 -5.131 2.126 -2.910 1.00 0.00 C ATOM 0 H ALA A 14 -4.959 -0.569 -4.655 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.776 0.262 -2.138 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.905 2.698 -2.398 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.225 2.118 -2.304 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.918 2.586 -3.875 1.00 0.00 H new ATOM 133 N TYR A 15 -8.029 0.836 -3.177 1.00 0.00 N ATOM 134 CA TYR A 15 -9.350 0.840 -3.791 1.00 0.00 C ATOM 135 C TYR A 15 -10.062 2.155 -3.500 1.00 0.00 C ATOM 136 O TYR A 15 -10.145 2.584 -2.349 1.00 0.00 O ATOM 137 CB TYR A 15 -10.180 -0.336 -3.274 1.00 0.00 C ATOM 138 CG TYR A 15 -11.593 -0.374 -3.816 1.00 0.00 C ATOM 139 CD1 TYR A 15 -11.874 -0.974 -5.036 1.00 0.00 C ATOM 140 CD2 TYR A 15 -12.645 0.190 -3.104 1.00 0.00 C ATOM 141 CE1 TYR A 15 -13.164 -1.012 -5.532 1.00 0.00 C ATOM 142 CE2 TYR A 15 -13.936 0.156 -3.594 1.00 0.00 C ATOM 143 CZ TYR A 15 -14.190 -0.445 -4.808 1.00 0.00 C ATOM 144 OH TYR A 15 -15.475 -0.481 -5.298 1.00 0.00 O ATOM 0 H TYR A 15 -8.036 0.963 -2.165 1.00 0.00 H new ATOM 0 HA TYR A 15 -9.233 0.736 -4.870 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -9.676 -1.267 -3.535 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -10.220 -0.289 -2.186 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -11.072 -1.418 -5.607 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -12.450 0.662 -2.153 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -13.366 -1.484 -6.482 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -14.743 0.598 -3.028 1.00 0.00 H new ATOM 0 HH TYR A 15 -16.065 0.030 -4.706 1.00 0.00 H new ATOM 154 N SER A 16 -10.571 2.795 -4.545 1.00 0.00 N ATOM 155 CA SER A 16 -11.270 4.065 -4.388 1.00 0.00 C ATOM 156 C SER A 16 -12.781 3.856 -4.401 1.00 0.00 C ATOM 157 O SER A 16 -13.390 3.711 -5.461 1.00 0.00 O ATOM 158 CB SER A 16 -10.859 5.046 -5.490 1.00 0.00 C ATOM 159 OG SER A 16 -10.026 4.417 -6.452 1.00 0.00 O ATOM 0 H SER A 16 -10.514 2.458 -5.506 1.00 0.00 H new ATOM 0 HA SER A 16 -10.990 4.489 -3.424 1.00 0.00 H new ATOM 0 HB2 SER A 16 -11.749 5.442 -5.979 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.334 5.893 -5.049 1.00 0.00 H new ATOM 0 HG SER A 16 -9.651 5.094 -7.053 1.00 0.00 H new ATOM 165 N GLN A 17 -13.379 3.837 -3.213 1.00 0.00 N ATOM 166 CA GLN A 17 -14.818 3.642 -3.081 1.00 0.00 C ATOM 167 C GLN A 17 -15.595 4.678 -3.888 1.00 0.00 C ATOM 168 O GLN A 17 -16.744 4.452 -4.265 1.00 0.00 O ATOM 169 CB GLN A 17 -15.231 3.709 -1.611 1.00 0.00 C ATOM 170 CG GLN A 17 -14.787 2.502 -0.800 1.00 0.00 C ATOM 171 CD GLN A 17 -14.194 2.887 0.541 1.00 0.00 C ATOM 172 OE1 GLN A 17 -14.230 4.052 0.937 1.00 0.00 O ATOM 173 NE2 GLN A 17 -13.643 1.907 1.249 1.00 0.00 N ATOM 0 H GLN A 17 -12.887 3.955 -2.327 1.00 0.00 H new ATOM 0 HA GLN A 17 -15.057 2.655 -3.476 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -14.811 4.611 -1.165 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -16.316 3.798 -1.550 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -15.640 1.843 -0.640 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -14.050 1.937 -1.370 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -13.635 0.955 0.882 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -13.228 2.106 2.159 1.00 0.00 H new ATOM 182 N ASP A 18 -14.958 5.812 -4.150 1.00 0.00 N ATOM 183 CA ASP A 18 -15.590 6.880 -4.914 1.00 0.00 C ATOM 184 C ASP A 18 -15.931 6.399 -6.319 1.00 0.00 C ATOM 185 O ASP A 18 -17.084 6.469 -6.748 1.00 0.00 O ATOM 186 CB ASP A 18 -14.667 8.100 -4.987 1.00 0.00 C ATOM 187 CG ASP A 18 -14.632 8.876 -3.685 1.00 0.00 C ATOM 188 OD1 ASP A 18 -14.333 8.263 -2.639 1.00 0.00 O ATOM 189 OD2 ASP A 18 -14.902 10.095 -3.712 1.00 0.00 O ATOM 0 H ASP A 18 -14.006 6.016 -3.846 1.00 0.00 H new ATOM 0 HA ASP A 18 -16.512 7.166 -4.408 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -13.658 7.774 -5.240 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -15.001 8.757 -5.790 1.00 0.00 H new ATOM 194 N LEU A 19 -14.922 5.907 -7.030 1.00 0.00 N ATOM 195 CA LEU A 19 -15.109 5.410 -8.382 1.00 0.00 C ATOM 196 C LEU A 19 -15.646 3.981 -8.369 1.00 0.00 C ATOM 197 O LEU A 19 -16.277 3.534 -9.326 1.00 0.00 O ATOM 198 CB LEU A 19 -13.792 5.462 -9.158 1.00 0.00 C ATOM 199 CG LEU A 19 -13.051 6.799 -9.086 1.00 0.00 C ATOM 200 CD1 LEU A 19 -11.890 6.712 -8.107 1.00 0.00 C ATOM 201 CD2 LEU A 19 -12.556 7.213 -10.464 1.00 0.00 C ATOM 0 H LEU A 19 -13.963 5.843 -6.688 1.00 0.00 H new ATOM 0 HA LEU A 19 -15.839 6.051 -8.876 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -13.134 4.679 -8.781 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -13.995 5.232 -10.204 1.00 0.00 H new ATOM 0 HG LEU A 19 -13.747 7.558 -8.730 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -11.374 7.671 -8.068 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -12.268 6.463 -7.115 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -11.195 5.939 -8.435 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -12.032 8.166 -10.391 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -11.876 6.453 -10.850 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -13.405 7.317 -11.140 1.00 0.00 H new ATOM 213 N GLY A 20 -15.388 3.273 -7.276 1.00 0.00 N ATOM 214 CA GLY A 20 -15.849 1.903 -7.154 1.00 0.00 C ATOM 215 C GLY A 20 -15.026 0.940 -7.987 1.00 0.00 C ATOM 216 O GLY A 20 -15.572 0.173 -8.780 1.00 0.00 O ATOM 0 H GLY A 20 -14.868 3.623 -6.472 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -15.808 1.601 -6.108 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -16.893 1.845 -7.462 1.00 0.00 H new ATOM 220 N LYS A 21 -13.710 0.979 -7.806 1.00 0.00 N ATOM 221 CA LYS A 21 -12.813 0.100 -8.548 1.00 0.00 C ATOM 222 C LYS A 21 -11.438 0.052 -7.893 1.00 0.00 C ATOM 223 O LYS A 21 -11.010 1.015 -7.255 1.00 0.00 O ATOM 224 CB LYS A 21 -12.685 0.571 -9.999 1.00 0.00 C ATOM 225 CG LYS A 21 -12.144 1.985 -10.135 1.00 0.00 C ATOM 226 CD LYS A 21 -11.260 2.128 -11.364 1.00 0.00 C ATOM 227 CE LYS A 21 -12.075 2.074 -12.647 1.00 0.00 C ATOM 228 NZ LYS A 21 -11.432 1.211 -13.678 1.00 0.00 N ATOM 0 H LYS A 21 -13.242 1.608 -7.154 1.00 0.00 H new ATOM 0 HA LYS A 21 -13.237 -0.904 -8.537 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -12.029 -0.113 -10.538 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -13.663 0.518 -10.477 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -12.974 2.689 -10.199 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -11.574 2.245 -9.243 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -10.718 3.073 -11.316 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -10.515 1.333 -11.372 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -13.073 1.695 -12.427 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -12.197 3.082 -13.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -12.018 1.201 -14.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -10.490 1.587 -13.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -11.339 0.242 -13.311 1.00 0.00 H new ATOM 242 N CYS A 22 -10.749 -1.073 -8.050 1.00 0.00 N ATOM 243 CA CYS A 22 -9.422 -1.239 -7.469 1.00 0.00 C ATOM 244 C CYS A 22 -8.340 -0.776 -8.439 1.00 0.00 C ATOM 245 O CYS A 22 -8.517 -0.818 -9.655 1.00 0.00 O ATOM 246 CB CYS A 22 -9.181 -2.700 -7.084 1.00 0.00 C ATOM 247 SG CYS A 22 -7.577 -3.002 -6.265 1.00 0.00 S ATOM 0 H CYS A 22 -11.086 -1.881 -8.573 1.00 0.00 H new ATOM 0 HA CYS A 22 -9.373 -0.623 -6.571 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -9.982 -3.026 -6.421 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -9.240 -3.315 -7.982 1.00 0.00 H new ATOM 0 HG CYS A 22 -7.468 -4.265 -5.977 1.00 0.00 H new ATOM 252 N MET A 23 -7.218 -0.344 -7.880 1.00 0.00 N ATOM 253 CA MET A 23 -6.087 0.125 -8.670 1.00 0.00 C ATOM 254 C MET A 23 -4.791 -0.109 -7.900 1.00 0.00 C ATOM 255 O MET A 23 -4.765 -0.896 -6.954 1.00 0.00 O ATOM 256 CB MET A 23 -6.253 1.609 -9.039 1.00 0.00 C ATOM 257 CG MET A 23 -7.185 2.377 -8.123 1.00 0.00 C ATOM 258 SD MET A 23 -8.826 2.614 -8.833 1.00 0.00 S ATOM 259 CE MET A 23 -8.487 3.877 -10.057 1.00 0.00 C ATOM 0 H MET A 23 -7.066 -0.309 -6.872 1.00 0.00 H new ATOM 0 HA MET A 23 -6.047 -0.440 -9.601 1.00 0.00 H new ATOM 0 HB2 MET A 23 -5.273 2.087 -9.025 1.00 0.00 H new ATOM 0 HB3 MET A 23 -6.627 1.678 -10.060 1.00 0.00 H new ATOM 0 HG2 MET A 23 -7.277 1.844 -7.177 1.00 0.00 H new ATOM 0 HG3 MET A 23 -6.747 3.350 -7.900 1.00 0.00 H new ATOM 0 HE1 MET A 23 -9.294 4.610 -10.057 1.00 0.00 H new ATOM 0 HE2 MET A 23 -7.546 4.373 -9.817 1.00 0.00 H new ATOM 0 HE3 MET A 23 -8.414 3.418 -11.043 1.00 0.00 H new ATOM 269 N GLU A 24 -3.716 0.554 -8.307 1.00 0.00 N ATOM 270 CA GLU A 24 -2.430 0.376 -7.635 1.00 0.00 C ATOM 271 C GLU A 24 -1.952 1.647 -6.961 1.00 0.00 C ATOM 272 O GLU A 24 -1.962 2.720 -7.561 1.00 0.00 O ATOM 273 CB GLU A 24 -1.359 -0.086 -8.624 1.00 0.00 C ATOM 274 CG GLU A 24 -0.594 1.045 -9.280 1.00 0.00 C ATOM 275 CD GLU A 24 0.330 0.565 -10.383 1.00 0.00 C ATOM 276 OE1 GLU A 24 0.768 -0.602 -10.324 1.00 0.00 O ATOM 277 OE2 GLU A 24 0.615 1.358 -11.304 1.00 0.00 O ATOM 0 H GLU A 24 -3.705 1.211 -9.087 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.587 -0.385 -6.870 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -0.654 -0.733 -8.103 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -1.832 -0.689 -9.400 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.301 1.765 -9.692 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.009 1.569 -8.524 1.00 0.00 H new ATOM 284 N CYS A 25 -1.482 1.515 -5.726 1.00 0.00 N ATOM 285 CA CYS A 25 -0.950 2.653 -4.999 1.00 0.00 C ATOM 286 C CYS A 25 0.147 3.300 -5.820 1.00 0.00 C ATOM 287 O CYS A 25 0.326 4.517 -5.791 1.00 0.00 O ATOM 288 CB CYS A 25 -0.410 2.215 -3.637 1.00 0.00 C ATOM 289 SG CYS A 25 -1.113 3.121 -2.226 1.00 0.00 S ATOM 0 H CYS A 25 -1.460 0.634 -5.212 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.748 3.376 -4.828 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.608 1.151 -3.506 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.673 2.341 -3.631 1.00 0.00 H new ATOM 294 N SER A 26 0.852 2.478 -6.594 1.00 0.00 N ATOM 295 CA SER A 26 1.895 2.982 -7.464 1.00 0.00 C ATOM 296 C SER A 26 1.323 4.108 -8.314 1.00 0.00 C ATOM 297 O SER A 26 2.041 5.016 -8.729 1.00 0.00 O ATOM 298 CB SER A 26 2.447 1.866 -8.354 1.00 0.00 C ATOM 299 OG SER A 26 3.864 1.876 -8.362 1.00 0.00 O ATOM 0 H SER A 26 0.716 1.468 -6.632 1.00 0.00 H new ATOM 0 HA SER A 26 2.719 3.360 -6.859 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.089 0.901 -7.997 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.073 1.988 -9.371 1.00 0.00 H new ATOM 0 HG SER A 26 4.193 1.153 -8.936 1.00 0.00 H new ATOM 305 N VAL A 27 0.005 4.050 -8.550 1.00 0.00 N ATOM 306 CA VAL A 27 -0.663 5.090 -9.332 1.00 0.00 C ATOM 307 C VAL A 27 -0.411 6.464 -8.711 1.00 0.00 C ATOM 308 O VAL A 27 -0.373 7.477 -9.410 1.00 0.00 O ATOM 309 CB VAL A 27 -2.188 4.848 -9.435 1.00 0.00 C ATOM 310 CG1 VAL A 27 -2.915 6.107 -9.895 1.00 0.00 C ATOM 311 CG2 VAL A 27 -2.487 3.689 -10.376 1.00 0.00 C ATOM 0 H VAL A 27 -0.608 3.306 -8.216 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.244 5.054 -10.338 1.00 0.00 H new ATOM 0 HB VAL A 27 -2.552 4.591 -8.440 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -3.985 5.907 -9.958 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -2.738 6.911 -9.181 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -2.543 6.404 -10.875 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -3.565 3.536 -10.434 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.099 3.917 -11.369 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.012 2.783 -10.000 1.00 0.00 H new ATOM 321 N CYS A 28 -0.242 6.481 -7.395 1.00 0.00 N ATOM 322 CA CYS A 28 0.005 7.718 -6.664 1.00 0.00 C ATOM 323 C CYS A 28 1.410 8.246 -6.944 1.00 0.00 C ATOM 324 O CYS A 28 2.395 7.700 -6.447 1.00 0.00 O ATOM 325 CB CYS A 28 -0.171 7.494 -5.160 1.00 0.00 C ATOM 326 SG CYS A 28 -1.905 7.462 -4.598 1.00 0.00 S ATOM 0 H CYS A 28 -0.272 5.647 -6.809 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.720 8.458 -7.003 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.303 6.551 -4.888 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.357 8.283 -4.624 1.00 0.00 H new ATOM 331 N LYS A 29 1.497 9.312 -7.735 1.00 0.00 N ATOM 332 CA LYS A 29 2.787 9.909 -8.070 1.00 0.00 C ATOM 333 C LYS A 29 2.624 11.050 -9.072 1.00 0.00 C ATOM 334 O LYS A 29 3.334 12.054 -9.003 1.00 0.00 O ATOM 335 CB LYS A 29 3.738 8.851 -8.636 1.00 0.00 C ATOM 336 CG LYS A 29 5.038 8.727 -7.860 1.00 0.00 C ATOM 337 CD LYS A 29 6.050 7.868 -8.598 1.00 0.00 C ATOM 338 CE LYS A 29 6.909 7.065 -7.633 1.00 0.00 C ATOM 339 NZ LYS A 29 8.186 6.625 -8.259 1.00 0.00 N ATOM 0 H LYS A 29 0.693 9.779 -8.155 1.00 0.00 H new ATOM 0 HA LYS A 29 3.212 10.315 -7.152 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.233 7.885 -8.640 1.00 0.00 H new ATOM 0 HB3 LYS A 29 3.965 9.096 -9.673 1.00 0.00 H new ATOM 0 HG2 LYS A 29 5.457 9.719 -7.690 1.00 0.00 H new ATOM 0 HG3 LYS A 29 4.838 8.293 -6.880 1.00 0.00 H new ATOM 0 HD2 LYS A 29 5.529 7.190 -9.274 1.00 0.00 H new ATOM 0 HD3 LYS A 29 6.688 8.503 -9.213 1.00 0.00 H new ATOM 0 HE2 LYS A 29 7.126 7.669 -6.752 1.00 0.00 H new ATOM 0 HE3 LYS A 29 6.352 6.192 -7.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 8.742 6.081 -7.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 7.980 6.028 -9.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 8.730 7.458 -8.562 1.00 0.00 H new ATOM 353 N ASN A 30 1.690 10.890 -10.002 1.00 0.00 N ATOM 354 CA ASN A 30 1.443 11.910 -11.016 1.00 0.00 C ATOM 355 C ASN A 30 0.434 12.944 -10.527 1.00 0.00 C ATOM 356 O ASN A 30 0.784 14.097 -10.277 1.00 0.00 O ATOM 357 CB ASN A 30 0.942 11.263 -12.310 1.00 0.00 C ATOM 358 CG ASN A 30 1.533 11.912 -13.546 1.00 0.00 C ATOM 359 OD1 ASN A 30 2.644 12.441 -13.513 1.00 0.00 O ATOM 360 ND2 ASN A 30 0.790 11.876 -14.646 1.00 0.00 N ATOM 0 H ASN A 30 1.092 10.067 -10.076 1.00 0.00 H new ATOM 0 HA ASN A 30 2.386 12.420 -11.212 1.00 0.00 H new ATOM 0 HB2 ASN A 30 1.194 10.202 -12.304 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -0.145 11.332 -12.351 1.00 0.00 H new ATOM 0 HD21 ASN A 30 1.135 12.297 -15.508 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -0.126 11.427 -14.629 1.00 0.00 H new ATOM 367 N SER A 31 -0.820 12.524 -10.392 1.00 0.00 N ATOM 368 CA SER A 31 -1.878 13.416 -9.935 1.00 0.00 C ATOM 369 C SER A 31 -2.061 13.324 -8.425 1.00 0.00 C ATOM 370 O SER A 31 -1.641 12.353 -7.795 1.00 0.00 O ATOM 371 CB SER A 31 -3.194 13.083 -10.640 1.00 0.00 C ATOM 372 OG SER A 31 -3.564 11.735 -10.416 1.00 0.00 O ATOM 0 H SER A 31 -1.127 11.572 -10.593 1.00 0.00 H new ATOM 0 HA SER A 31 -1.586 14.437 -10.183 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.981 13.745 -10.279 1.00 0.00 H new ATOM 0 HB3 SER A 31 -3.093 13.263 -11.710 1.00 0.00 H new ATOM 0 HG SER A 31 -4.409 11.547 -10.875 1.00 0.00 H new ATOM 378 N GLU A 32 -2.693 14.342 -7.849 1.00 0.00 N ATOM 379 CA GLU A 32 -2.937 14.378 -6.412 1.00 0.00 C ATOM 380 C GLU A 32 -4.423 14.204 -6.110 1.00 0.00 C ATOM 381 O GLU A 32 -5.187 13.740 -6.959 1.00 0.00 O ATOM 382 CB GLU A 32 -2.426 15.693 -5.818 1.00 0.00 C ATOM 383 CG GLU A 32 -1.816 15.538 -4.436 1.00 0.00 C ATOM 384 CD GLU A 32 -0.306 15.410 -4.474 1.00 0.00 C ATOM 385 OE1 GLU A 32 0.187 14.273 -4.623 1.00 0.00 O ATOM 386 OE2 GLU A 32 0.380 16.446 -4.354 1.00 0.00 O ATOM 0 H GLU A 32 -3.046 15.154 -8.356 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.395 13.551 -5.953 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -1.681 16.120 -6.489 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -3.251 16.403 -5.764 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -2.088 16.398 -3.825 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -2.239 14.657 -3.953 1.00 0.00 H new ATOM 393 N LYS A 33 -4.833 14.570 -4.897 1.00 0.00 N ATOM 394 CA LYS A 33 -6.227 14.446 -4.494 1.00 0.00 C ATOM 395 C LYS A 33 -6.677 12.993 -4.573 1.00 0.00 C ATOM 396 O LYS A 33 -7.809 12.700 -4.958 1.00 0.00 O ATOM 397 CB LYS A 33 -7.120 15.321 -5.377 1.00 0.00 C ATOM 398 CG LYS A 33 -6.771 16.799 -5.318 1.00 0.00 C ATOM 399 CD LYS A 33 -7.757 17.638 -6.113 1.00 0.00 C ATOM 400 CE LYS A 33 -7.082 18.855 -6.727 1.00 0.00 C ATOM 401 NZ LYS A 33 -8.009 20.017 -6.822 1.00 0.00 N ATOM 0 H LYS A 33 -4.219 14.954 -4.179 1.00 0.00 H new ATOM 0 HA LYS A 33 -6.316 14.785 -3.462 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -7.044 14.979 -6.409 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -8.159 15.189 -5.073 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -6.764 17.131 -4.280 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -5.765 16.952 -5.708 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -8.201 17.030 -6.901 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -8.570 17.961 -5.462 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.215 19.131 -6.126 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -6.714 18.603 -7.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -7.510 20.825 -7.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -8.824 19.763 -7.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -8.341 20.275 -5.871 1.00 0.00 H new ATOM 415 N SER A 34 -5.776 12.088 -4.211 1.00 0.00 N ATOM 416 CA SER A 34 -6.067 10.660 -4.245 1.00 0.00 C ATOM 417 C SER A 34 -6.941 10.247 -3.064 1.00 0.00 C ATOM 418 O SER A 34 -6.553 10.401 -1.906 1.00 0.00 O ATOM 419 CB SER A 34 -4.766 9.854 -4.233 1.00 0.00 C ATOM 420 OG SER A 34 -3.952 10.216 -3.131 1.00 0.00 O ATOM 0 H SER A 34 -4.836 12.318 -3.890 1.00 0.00 H new ATOM 0 HA SER A 34 -6.612 10.452 -5.165 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.995 8.789 -4.186 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.222 10.022 -5.162 1.00 0.00 H new ATOM 0 HG SER A 34 -4.517 10.540 -2.399 1.00 0.00 H new ATOM 426 N ASP A 35 -8.121 9.715 -3.369 1.00 0.00 N ATOM 427 CA ASP A 35 -9.051 9.267 -2.339 1.00 0.00 C ATOM 428 C ASP A 35 -8.899 7.767 -2.079 1.00 0.00 C ATOM 429 O ASP A 35 -9.519 7.221 -1.167 1.00 0.00 O ATOM 430 CB ASP A 35 -10.490 9.582 -2.751 1.00 0.00 C ATOM 431 CG ASP A 35 -10.986 10.889 -2.165 1.00 0.00 C ATOM 432 OD1 ASP A 35 -11.020 11.010 -0.922 1.00 0.00 O ATOM 433 OD2 ASP A 35 -11.342 11.795 -2.950 1.00 0.00 O ATOM 0 H ASP A 35 -8.456 9.584 -4.324 1.00 0.00 H new ATOM 0 HA ASP A 35 -8.818 9.801 -1.418 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -10.552 9.628 -3.838 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -11.143 8.771 -2.428 1.00 0.00 H new ATOM 438 N PHE A 36 -8.081 7.107 -2.896 1.00 0.00 N ATOM 439 CA PHE A 36 -7.853 5.674 -2.766 1.00 0.00 C ATOM 440 C PHE A 36 -6.496 5.380 -2.158 1.00 0.00 C ATOM 441 O PHE A 36 -6.274 4.293 -1.625 1.00 0.00 O ATOM 442 CB PHE A 36 -8.026 5.005 -4.139 1.00 0.00 C ATOM 443 CG PHE A 36 -6.748 4.553 -4.780 1.00 0.00 C ATOM 444 CD1 PHE A 36 -5.659 5.404 -4.876 1.00 0.00 C ATOM 445 CD2 PHE A 36 -6.638 3.270 -5.270 1.00 0.00 C ATOM 446 CE1 PHE A 36 -4.482 4.976 -5.454 1.00 0.00 C ATOM 447 CE2 PHE A 36 -5.464 2.834 -5.845 1.00 0.00 C ATOM 448 CZ PHE A 36 -4.387 3.687 -5.936 1.00 0.00 C ATOM 0 H PHE A 36 -7.564 7.546 -3.658 1.00 0.00 H new ATOM 0 HA PHE A 36 -8.591 5.256 -2.081 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -8.686 4.144 -4.028 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -8.525 5.705 -4.809 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -5.732 6.412 -4.495 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -7.481 2.599 -5.203 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -3.639 5.647 -5.529 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -5.389 1.825 -6.223 1.00 0.00 H new ATOM 0 HZ PHE A 36 -3.466 3.346 -6.386 1.00 0.00 H new ATOM 458 N CYS A 37 -5.598 6.351 -2.194 1.00 0.00 N ATOM 459 CA CYS A 37 -4.291 6.161 -1.597 1.00 0.00 C ATOM 460 C CYS A 37 -4.423 5.986 -0.091 1.00 0.00 C ATOM 461 O CYS A 37 -3.434 5.762 0.607 1.00 0.00 O ATOM 462 CB CYS A 37 -3.364 7.332 -1.932 1.00 0.00 C ATOM 463 SG CYS A 37 -1.774 6.834 -2.670 1.00 0.00 S ATOM 0 H CYS A 37 -5.748 7.264 -2.623 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.848 5.256 -2.013 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.878 8.003 -2.621 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.168 7.899 -1.022 1.00 0.00 H new ATOM 468 N GLN A 38 -5.660 6.056 0.404 1.00 0.00 N ATOM 469 CA GLN A 38 -5.918 5.866 1.822 1.00 0.00 C ATOM 470 C GLN A 38 -6.039 4.385 2.126 1.00 0.00 C ATOM 471 O GLN A 38 -5.925 3.956 3.275 1.00 0.00 O ATOM 472 CB GLN A 38 -7.205 6.571 2.232 1.00 0.00 C ATOM 473 CG GLN A 38 -8.346 6.408 1.241 1.00 0.00 C ATOM 474 CD GLN A 38 -9.659 6.056 1.913 1.00 0.00 C ATOM 475 OE1 GLN A 38 -9.706 5.210 2.806 1.00 0.00 O ATOM 476 NE2 GLN A 38 -10.736 6.705 1.484 1.00 0.00 N ATOM 0 H GLN A 38 -6.491 6.242 -0.157 1.00 0.00 H new ATOM 0 HA GLN A 38 -5.087 6.292 2.385 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -7.523 6.188 3.202 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -6.999 7.634 2.361 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -8.467 7.333 0.678 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -8.090 5.629 0.523 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -10.651 7.399 0.741 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -11.648 6.510 1.898 1.00 0.00 H new ATOM 485 N ASN A 39 -6.278 3.611 1.078 1.00 0.00 N ATOM 486 CA ASN A 39 -6.427 2.169 1.205 1.00 0.00 C ATOM 487 C ASN A 39 -5.097 1.510 1.537 1.00 0.00 C ATOM 488 O ASN A 39 -5.033 0.584 2.345 1.00 0.00 O ATOM 489 CB ASN A 39 -6.993 1.582 -0.083 1.00 0.00 C ATOM 490 CG ASN A 39 -7.668 0.242 0.138 1.00 0.00 C ATOM 491 OD1 ASN A 39 -7.243 -0.777 -0.405 1.00 0.00 O ATOM 492 ND2 ASN A 39 -8.726 0.238 0.941 1.00 0.00 N ATOM 0 H ASN A 39 -6.373 3.960 0.124 1.00 0.00 H new ATOM 0 HA ASN A 39 -7.120 1.971 2.022 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -7.711 2.281 -0.512 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -6.189 1.465 -0.809 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -9.221 -0.634 1.128 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -9.044 1.107 1.370 1.00 0.00 H new ATOM 499 N CYS A 40 -4.043 2.001 0.900 1.00 0.00 N ATOM 500 CA CYS A 40 -2.689 1.484 1.101 1.00 0.00 C ATOM 501 C CYS A 40 -2.450 1.067 2.555 1.00 0.00 C ATOM 502 O CYS A 40 -2.174 -0.101 2.835 1.00 0.00 O ATOM 503 CB CYS A 40 -1.660 2.541 0.696 1.00 0.00 C ATOM 504 SG CYS A 40 -0.532 2.012 -0.630 1.00 0.00 S ATOM 0 H CYS A 40 -4.098 2.768 0.230 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.578 0.599 0.474 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.186 3.440 0.374 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.071 2.813 1.572 1.00 0.00 H new ATOM 509 N PRO A 41 -2.555 2.018 3.499 1.00 0.00 N ATOM 510 CA PRO A 41 -2.350 1.743 4.925 1.00 0.00 C ATOM 511 C PRO A 41 -3.519 0.988 5.544 1.00 0.00 C ATOM 512 O PRO A 41 -4.575 0.838 4.925 1.00 0.00 O ATOM 513 CB PRO A 41 -2.235 3.139 5.536 1.00 0.00 C ATOM 514 CG PRO A 41 -3.045 4.007 4.638 1.00 0.00 C ATOM 515 CD PRO A 41 -2.882 3.436 3.254 1.00 0.00 C ATOM 0 HA PRO A 41 -1.480 1.110 5.099 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.617 3.158 6.557 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -1.197 3.470 5.578 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -4.093 4.010 4.938 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -2.699 5.040 4.677 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.794 3.541 2.667 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -2.089 3.941 2.703 1.00 0.00 H new