USER MOD reduce.3.24.130724 H: found=0, std=0, add=267, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 268 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 9 THR OG1 : rot 26:sc= 1.06 USER MOD Single : A 11 ASN : amide:sc= -0.726 X(o=-0.73,f=-0.29) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -136:sc= -0.579 (180deg=-2.8!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0262) USER MOD Single : A 34 GLN : amide:sc= -0.0278 X(o=-0.028,f=-0.25) USER MOD Single : A 40 ASN : amide:sc= -2.82 X(o=-2.8,f=-2.6!) USER MOD Single : A 41 TYR OH : rot -116:sc= 1.14 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 90 N THR A 9 4.347 5.148 -3.848 1.00 0.00 N ATOM 91 CA THR A 9 4.468 3.768 -4.301 1.00 0.00 C ATOM 92 C THR A 9 4.397 2.796 -3.129 1.00 0.00 C ATOM 93 O THR A 9 5.344 2.674 -2.352 1.00 0.00 O ATOM 94 CB THR A 9 5.788 3.541 -5.061 1.00 0.00 C ATOM 95 OG1 THR A 9 6.901 3.739 -4.182 1.00 0.00 O ATOM 96 CG2 THR A 9 5.898 4.486 -6.248 1.00 0.00 C ATOM 0 HA THR A 9 3.632 3.582 -4.975 1.00 0.00 H new ATOM 0 HB THR A 9 5.797 2.516 -5.431 1.00 0.00 H new ATOM 0 HG1 THR A 9 6.621 3.573 -3.258 1.00 0.00 H new ATOM 0 HG21 THR A 9 6.838 4.307 -6.769 1.00 0.00 H new ATOM 0 HG22 THR A 9 5.066 4.312 -6.930 1.00 0.00 H new ATOM 0 HG23 THR A 9 5.869 5.517 -5.896 1.00 0.00 H new ATOM 104 N CYS A 10 3.268 2.107 -3.006 1.00 0.00 N ATOM 105 CA CYS A 10 3.072 1.144 -1.928 1.00 0.00 C ATOM 106 C CYS A 10 4.256 0.187 -1.833 1.00 0.00 C ATOM 107 O CYS A 10 5.063 0.087 -2.756 1.00 0.00 O ATOM 108 CB CYS A 10 1.780 0.356 -2.149 1.00 0.00 C ATOM 109 SG CYS A 10 0.265 1.281 -1.738 1.00 0.00 S ATOM 0 H CYS A 10 2.474 2.197 -3.640 1.00 0.00 H new ATOM 0 HA CYS A 10 2.997 1.695 -0.990 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.731 0.045 -3.192 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.813 -0.552 -1.547 1.00 0.00 H new ATOM 114 N ASN A 11 4.351 -0.518 -0.710 1.00 0.00 N ATOM 115 CA ASN A 11 5.436 -1.469 -0.494 1.00 0.00 C ATOM 116 C ASN A 11 4.986 -2.610 0.413 1.00 0.00 C ATOM 117 O ASN A 11 4.096 -2.441 1.248 1.00 0.00 O ATOM 118 CB ASN A 11 6.646 -0.762 0.120 1.00 0.00 C ATOM 119 CG ASN A 11 7.415 0.058 -0.899 1.00 0.00 C ATOM 120 OD1 ASN A 11 8.168 -0.485 -1.708 1.00 0.00 O ATOM 121 ND2 ASN A 11 7.228 1.372 -0.863 1.00 0.00 N ATOM 0 H ASN A 11 3.690 -0.449 0.064 1.00 0.00 H new ATOM 0 HA ASN A 11 5.719 -1.886 -1.461 1.00 0.00 H new ATOM 0 HB2 ASN A 11 6.312 -0.112 0.928 1.00 0.00 H new ATOM 0 HB3 ASN A 11 7.311 -1.504 0.562 1.00 0.00 H new ATOM 0 HD21 ASN A 11 7.718 1.975 -1.524 1.00 0.00 H new ATOM 0 HD22 ASN A 11 6.594 1.778 -0.175 1.00 0.00 H new ATOM 128 N LYS A 12 5.606 -3.772 0.244 1.00 0.00 N ATOM 129 CA LYS A 12 5.273 -4.943 1.048 1.00 0.00 C ATOM 130 C LYS A 12 5.069 -4.559 2.510 1.00 0.00 C ATOM 131 O LYS A 12 4.159 -5.058 3.172 1.00 0.00 O ATOM 132 CB LYS A 12 6.377 -5.995 0.936 1.00 0.00 C ATOM 133 CG LYS A 12 6.194 -6.947 -0.234 1.00 0.00 C ATOM 134 CD LYS A 12 7.503 -7.616 -0.618 1.00 0.00 C ATOM 135 CE LYS A 12 7.480 -8.102 -2.060 1.00 0.00 C ATOM 136 NZ LYS A 12 7.919 -7.042 -3.009 1.00 0.00 N ATOM 0 H LYS A 12 6.343 -3.929 -0.443 1.00 0.00 H new ATOM 0 HA LYS A 12 4.341 -5.361 0.667 1.00 0.00 H new ATOM 0 HB2 LYS A 12 7.339 -5.491 0.837 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.413 -6.571 1.860 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.458 -7.708 0.026 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.798 -6.401 -1.090 1.00 0.00 H new ATOM 0 HD2 LYS A 12 8.325 -6.913 -0.483 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.691 -8.458 0.048 1.00 0.00 H new ATOM 0 HE2 LYS A 12 8.130 -8.971 -2.161 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.472 -8.426 -2.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.890 -7.412 -3.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.284 -6.222 -2.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 8.890 -6.751 -2.779 1.00 0.00 H new ATOM 150 N PHE A 13 5.920 -3.668 3.007 1.00 0.00 N ATOM 151 CA PHE A 13 5.832 -3.217 4.392 1.00 0.00 C ATOM 152 C PHE A 13 4.610 -2.326 4.597 1.00 0.00 C ATOM 153 O PHE A 13 3.781 -2.583 5.469 1.00 0.00 O ATOM 154 CB PHE A 13 7.102 -2.458 4.784 1.00 0.00 C ATOM 155 CG PHE A 13 8.200 -3.349 5.290 1.00 0.00 C ATOM 156 CD1 PHE A 13 8.811 -4.264 4.447 1.00 0.00 C ATOM 157 CD2 PHE A 13 8.620 -3.273 6.608 1.00 0.00 C ATOM 158 CE1 PHE A 13 9.823 -5.084 4.909 1.00 0.00 C ATOM 159 CE2 PHE A 13 9.632 -4.091 7.075 1.00 0.00 C ATOM 160 CZ PHE A 13 10.232 -4.998 6.225 1.00 0.00 C ATOM 0 H PHE A 13 6.678 -3.244 2.472 1.00 0.00 H new ATOM 0 HA PHE A 13 5.730 -4.096 5.029 1.00 0.00 H new ATOM 0 HB2 PHE A 13 7.465 -1.902 3.919 1.00 0.00 H new ATOM 0 HB3 PHE A 13 6.856 -1.726 5.553 1.00 0.00 H new ATOM 0 HD1 PHE A 13 8.493 -4.337 3.418 1.00 0.00 H new ATOM 0 HD2 PHE A 13 8.152 -2.567 7.278 1.00 0.00 H new ATOM 0 HE1 PHE A 13 10.293 -5.791 4.242 1.00 0.00 H new ATOM 0 HE2 PHE A 13 9.953 -4.020 8.104 1.00 0.00 H new ATOM 0 HZ PHE A 13 11.021 -5.640 6.589 1.00 0.00 H new ATOM 170 N ARG A 14 4.506 -1.278 3.786 1.00 0.00 N ATOM 171 CA ARG A 14 3.387 -0.348 3.879 1.00 0.00 C ATOM 172 C ARG A 14 2.057 -1.095 3.861 1.00 0.00 C ATOM 173 O ARG A 14 1.158 -0.803 4.650 1.00 0.00 O ATOM 174 CB ARG A 14 3.435 0.658 2.728 1.00 0.00 C ATOM 175 CG ARG A 14 4.692 1.513 2.717 1.00 0.00 C ATOM 176 CD ARG A 14 4.587 2.647 1.710 1.00 0.00 C ATOM 177 NE ARG A 14 3.581 3.632 2.099 1.00 0.00 N ATOM 178 CZ ARG A 14 3.737 4.482 3.109 1.00 0.00 C ATOM 179 NH1 ARG A 14 4.851 4.466 3.826 1.00 0.00 N ATOM 180 NH2 ARG A 14 2.777 5.349 3.401 1.00 0.00 N ATOM 0 H ARG A 14 5.183 -1.052 3.057 1.00 0.00 H new ATOM 0 HA ARG A 14 3.470 0.188 4.824 1.00 0.00 H new ATOM 0 HB2 ARG A 14 3.364 0.119 1.783 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.563 1.310 2.790 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.862 1.924 3.712 1.00 0.00 H new ATOM 0 HG3 ARG A 14 5.554 0.891 2.477 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.556 3.137 1.613 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.336 2.240 0.730 1.00 0.00 H new ATOM 0 HE ARG A 14 2.712 3.670 1.567 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.591 3.800 3.603 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.968 5.119 4.601 1.00 0.00 H new ATOM 0 HH21 ARG A 14 1.918 5.364 2.850 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.897 6.001 4.176 1.00 0.00 H new ATOM 194 N CYS A 15 1.938 -2.059 2.956 1.00 0.00 N ATOM 195 CA CYS A 15 0.718 -2.848 2.834 1.00 0.00 C ATOM 196 C CYS A 15 0.068 -3.059 4.198 1.00 0.00 C ATOM 197 O CYS A 15 0.463 -3.942 4.957 1.00 0.00 O ATOM 198 CB CYS A 15 1.024 -4.201 2.187 1.00 0.00 C ATOM 199 SG CYS A 15 1.752 -4.083 0.522 1.00 0.00 S ATOM 0 H CYS A 15 2.672 -2.313 2.295 1.00 0.00 H new ATOM 0 HA CYS A 15 0.021 -2.299 2.201 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.707 -4.754 2.832 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.102 -4.780 2.128 1.00 0.00 H new ATOM 204 N GLY A 16 -0.935 -2.239 4.502 1.00 0.00 N ATOM 205 CA GLY A 16 -1.626 -2.351 5.773 1.00 0.00 C ATOM 206 C GLY A 16 -1.519 -1.089 6.604 1.00 0.00 C ATOM 207 O GLY A 16 -1.283 -1.149 7.810 1.00 0.00 O ATOM 0 H GLY A 16 -1.281 -1.500 3.890 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -2.677 -2.576 5.593 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -1.213 -3.189 6.335 1.00 0.00 H new ATOM 211 N GLU A 17 -1.692 0.060 5.957 1.00 0.00 N ATOM 212 CA GLU A 17 -1.612 1.343 6.644 1.00 0.00 C ATOM 213 C GLU A 17 -3.004 1.893 6.935 1.00 0.00 C ATOM 214 O GLU A 17 -3.976 1.541 6.265 1.00 0.00 O ATOM 215 CB GLU A 17 -0.820 2.348 5.805 1.00 0.00 C ATOM 216 CG GLU A 17 -1.582 2.868 4.598 1.00 0.00 C ATOM 217 CD GLU A 17 -1.130 4.252 4.174 1.00 0.00 C ATOM 218 OE1 GLU A 17 -0.754 5.048 5.059 1.00 0.00 O ATOM 219 OE2 GLU A 17 -1.154 4.539 2.960 1.00 0.00 O ATOM 0 H GLU A 17 -1.888 0.128 4.958 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.097 1.186 7.592 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.536 3.191 6.435 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.103 1.878 5.466 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.452 2.177 3.765 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.647 2.893 4.828 1.00 0.00 H new ATOM 226 N LYS A 18 -3.095 2.759 7.939 1.00 0.00 N ATOM 227 CA LYS A 18 -4.368 3.360 8.319 1.00 0.00 C ATOM 228 C LYS A 18 -4.197 4.841 8.639 1.00 0.00 C ATOM 229 O LYS A 18 -3.075 5.345 8.708 1.00 0.00 O ATOM 230 CB LYS A 18 -4.958 2.632 9.529 1.00 0.00 C ATOM 231 CG LYS A 18 -4.142 2.801 10.799 1.00 0.00 C ATOM 232 CD LYS A 18 -4.600 4.009 11.598 1.00 0.00 C ATOM 233 CE LYS A 18 -5.689 3.639 12.593 1.00 0.00 C ATOM 234 NZ LYS A 18 -5.663 4.517 13.796 1.00 0.00 N ATOM 0 H LYS A 18 -2.301 3.060 8.505 1.00 0.00 H new ATOM 0 HA LYS A 18 -5.052 3.265 7.475 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.969 2.999 9.705 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -5.040 1.570 9.299 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.230 1.904 11.411 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.088 2.911 10.544 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.751 4.438 12.130 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.972 4.776 10.919 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.663 3.714 12.110 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.564 2.600 12.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.779 3.937 14.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.754 5.020 13.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.438 5.208 13.738 1.00 0.00 H new ATOM 248 N ARG A 19 -5.314 5.534 8.834 1.00 0.00 N ATOM 249 CA ARG A 19 -5.287 6.957 9.146 1.00 0.00 C ATOM 250 C ARG A 19 -4.431 7.718 8.139 1.00 0.00 C ATOM 251 O ARG A 19 -3.501 8.435 8.514 1.00 0.00 O ATOM 252 CB ARG A 19 -4.750 7.180 10.561 1.00 0.00 C ATOM 253 CG ARG A 19 -5.802 7.015 11.645 1.00 0.00 C ATOM 254 CD ARG A 19 -6.495 8.333 11.954 1.00 0.00 C ATOM 255 NE ARG A 19 -5.559 9.343 12.441 1.00 0.00 N ATOM 256 CZ ARG A 19 -5.920 10.376 13.196 1.00 0.00 C ATOM 257 NH1 ARG A 19 -7.189 10.532 13.548 1.00 0.00 N ATOM 258 NH2 ARG A 19 -5.011 11.252 13.601 1.00 0.00 N ATOM 0 H ARG A 19 -6.250 5.132 8.781 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.307 7.336 9.088 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.936 6.479 10.746 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -4.328 8.183 10.626 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -6.541 6.280 11.327 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.335 6.627 12.550 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.990 8.701 11.056 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -7.271 8.168 12.701 1.00 0.00 H new ATOM 0 HE ARG A 19 -4.575 9.251 12.188 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -7.890 9.859 13.239 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -7.464 11.325 14.127 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -4.034 11.134 13.333 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.289 12.044 14.180 1.00 0.00 H new ATOM 272 N LEU A 20 -4.749 7.558 6.859 1.00 0.00 N ATOM 273 CA LEU A 20 -4.007 8.230 5.797 1.00 0.00 C ATOM 274 C LEU A 20 -4.837 9.353 5.181 1.00 0.00 C ATOM 275 O LEU A 20 -5.629 9.127 4.266 1.00 0.00 O ATOM 276 CB LEU A 20 -3.606 7.226 4.715 1.00 0.00 C ATOM 277 CG LEU A 20 -4.712 6.293 4.221 1.00 0.00 C ATOM 278 CD1 LEU A 20 -4.477 5.908 2.768 1.00 0.00 C ATOM 279 CD2 LEU A 20 -4.794 5.052 5.096 1.00 0.00 C ATOM 0 H LEU A 20 -5.515 6.969 6.531 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.107 8.664 6.233 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.217 7.780 3.860 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.788 6.616 5.099 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.663 6.822 4.286 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.274 5.244 2.434 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.470 6.806 2.150 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.518 5.398 2.677 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.587 4.400 4.729 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.843 4.521 5.064 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.011 5.345 6.123 1.00 0.00 H new ATOM 291 N THR A 21 -4.647 10.567 5.689 1.00 0.00 N ATOM 292 CA THR A 21 -5.376 11.726 5.190 1.00 0.00 C ATOM 293 C THR A 21 -5.306 11.806 3.668 1.00 0.00 C ATOM 294 O THR A 21 -4.630 11.002 3.026 1.00 0.00 O ATOM 295 CB THR A 21 -4.825 13.036 5.786 1.00 0.00 C ATOM 296 OG1 THR A 21 -3.422 13.143 5.520 1.00 0.00 O ATOM 297 CG2 THR A 21 -5.068 13.091 7.286 1.00 0.00 C ATOM 0 H THR A 21 -3.994 10.773 6.446 1.00 0.00 H new ATOM 0 HA THR A 21 -6.414 11.603 5.498 1.00 0.00 H new ATOM 0 HB THR A 21 -5.347 13.871 5.318 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.080 13.979 5.900 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.671 14.024 7.685 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.139 13.039 7.483 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.569 12.250 7.767 1.00 0.00 H new ATOM 305 N ARG A 22 -6.010 12.778 3.099 1.00 0.00 N ATOM 306 CA ARG A 22 -6.029 12.961 1.652 1.00 0.00 C ATOM 307 C ARG A 22 -4.677 12.604 1.042 1.00 0.00 C ATOM 308 O ARG A 22 -3.732 13.390 1.100 1.00 0.00 O ATOM 309 CB ARG A 22 -6.393 14.407 1.305 1.00 0.00 C ATOM 310 CG ARG A 22 -7.779 14.815 1.773 1.00 0.00 C ATOM 311 CD ARG A 22 -8.862 14.245 0.872 1.00 0.00 C ATOM 312 NE ARG A 22 -8.938 14.949 -0.406 1.00 0.00 N ATOM 313 CZ ARG A 22 -9.498 14.437 -1.496 1.00 0.00 C ATOM 314 NH1 ARG A 22 -10.030 13.222 -1.464 1.00 0.00 N ATOM 315 NH2 ARG A 22 -9.528 15.139 -2.621 1.00 0.00 N ATOM 0 H ARG A 22 -6.575 13.451 3.617 1.00 0.00 H new ATOM 0 HA ARG A 22 -6.783 12.294 1.235 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -5.657 15.075 1.752 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -6.330 14.539 0.225 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -7.935 14.469 2.795 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -7.853 15.902 1.789 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -8.665 13.188 0.692 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -9.825 14.308 1.378 1.00 0.00 H new ATOM 0 HE ARG A 22 -8.539 15.886 -0.464 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -10.010 12.679 -0.601 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -10.460 12.831 -2.303 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -9.121 16.074 -2.650 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -9.958 14.744 -3.457 1.00 0.00 H new ATOM 329 N SER A 23 -4.594 11.414 0.457 1.00 0.00 N ATOM 330 CA SER A 23 -3.357 10.950 -0.160 1.00 0.00 C ATOM 331 C SER A 23 -3.624 10.379 -1.549 1.00 0.00 C ATOM 332 O SER A 23 -4.510 9.541 -1.730 1.00 0.00 O ATOM 333 CB SER A 23 -2.689 9.892 0.719 1.00 0.00 C ATOM 334 OG SER A 23 -1.794 10.488 1.643 1.00 0.00 O ATOM 0 H SER A 23 -5.369 10.753 0.397 1.00 0.00 H new ATOM 0 HA SER A 23 -2.687 11.804 -0.260 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.451 9.328 1.258 1.00 0.00 H new ATOM 0 HB3 SER A 23 -2.150 9.181 0.092 1.00 0.00 H new ATOM 0 HG SER A 23 -1.381 9.791 2.194 1.00 0.00 H new ATOM 340 N LEU A 24 -2.853 10.838 -2.529 1.00 0.00 N ATOM 341 CA LEU A 24 -3.005 10.373 -3.904 1.00 0.00 C ATOM 342 C LEU A 24 -3.424 8.907 -3.940 1.00 0.00 C ATOM 343 O LEU A 24 -4.389 8.543 -4.614 1.00 0.00 O ATOM 344 CB LEU A 24 -1.696 10.560 -4.673 1.00 0.00 C ATOM 345 CG LEU A 24 -1.205 12.000 -4.821 1.00 0.00 C ATOM 346 CD1 LEU A 24 0.133 12.036 -5.543 1.00 0.00 C ATOM 347 CD2 LEU A 24 -2.234 12.842 -5.562 1.00 0.00 C ATOM 0 H LEU A 24 -2.117 11.531 -2.397 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.787 10.967 -4.378 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.919 9.982 -4.174 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.819 10.135 -5.669 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.070 12.421 -3.825 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.467 13.069 -5.639 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.869 11.468 -4.974 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.023 11.596 -6.534 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.867 13.864 -5.658 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.402 12.422 -6.554 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -3.171 12.844 -5.006 1.00 0.00 H new ATOM 359 N CYS A 25 -2.695 8.071 -3.210 1.00 0.00 N ATOM 360 CA CYS A 25 -2.992 6.644 -3.156 1.00 0.00 C ATOM 361 C CYS A 25 -3.133 6.172 -1.711 1.00 0.00 C ATOM 362 O CYS A 25 -2.798 6.897 -0.775 1.00 0.00 O ATOM 363 CB CYS A 25 -1.893 5.847 -3.860 1.00 0.00 C ATOM 364 SG CYS A 25 -0.464 5.455 -2.801 1.00 0.00 S ATOM 0 H CYS A 25 -1.894 8.356 -2.647 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.939 6.475 -3.669 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.318 4.917 -4.237 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.546 6.412 -4.725 1.00 0.00 H new ATOM 369 N ALA A 26 -3.630 4.951 -1.540 1.00 0.00 N ATOM 370 CA ALA A 26 -3.813 4.381 -0.211 1.00 0.00 C ATOM 371 C ALA A 26 -3.328 2.935 -0.163 1.00 0.00 C ATOM 372 O ALA A 26 -3.809 2.083 -0.910 1.00 0.00 O ATOM 373 CB ALA A 26 -5.274 4.464 0.203 1.00 0.00 C ATOM 0 H ALA A 26 -3.913 4.338 -2.305 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.215 4.961 0.492 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.395 4.035 1.197 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -5.589 5.507 0.217 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -5.886 3.910 -0.509 1.00 0.00 H new ATOM 379 N CYS A 27 -2.373 2.665 0.720 1.00 0.00 N ATOM 380 CA CYS A 27 -1.821 1.323 0.865 1.00 0.00 C ATOM 381 C CYS A 27 -2.573 0.540 1.938 1.00 0.00 C ATOM 382 O CYS A 27 -1.966 -0.127 2.774 1.00 0.00 O ATOM 383 CB CYS A 27 -0.335 1.395 1.218 1.00 0.00 C ATOM 384 SG CYS A 27 0.676 2.298 0.001 1.00 0.00 S ATOM 0 H CYS A 27 -1.965 3.358 1.347 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.936 0.805 -0.087 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.227 1.874 2.191 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.054 0.381 1.316 1.00 0.00 H new ATOM 389 N SER A 28 -3.899 0.627 1.906 1.00 0.00 N ATOM 390 CA SER A 28 -4.734 -0.071 2.877 1.00 0.00 C ATOM 391 C SER A 28 -5.773 -0.940 2.175 1.00 0.00 C ATOM 392 O SER A 28 -6.037 -0.772 0.984 1.00 0.00 O ATOM 393 CB SER A 28 -5.431 0.934 3.798 1.00 0.00 C ATOM 394 OG SER A 28 -6.501 1.579 3.131 1.00 0.00 O ATOM 0 H SER A 28 -4.418 1.174 1.219 1.00 0.00 H new ATOM 0 HA SER A 28 -4.091 -0.716 3.475 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.807 0.421 4.683 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.711 1.677 4.141 1.00 0.00 H new ATOM 0 HG SER A 28 -6.931 2.214 3.741 1.00 0.00 H new ATOM 400 N ASP A 29 -6.361 -1.868 2.923 1.00 0.00 N ATOM 401 CA ASP A 29 -7.372 -2.764 2.373 1.00 0.00 C ATOM 402 C ASP A 29 -8.713 -2.049 2.235 1.00 0.00 C ATOM 403 O ASP A 29 -9.752 -2.575 2.637 1.00 0.00 O ATOM 404 CB ASP A 29 -7.528 -3.998 3.262 1.00 0.00 C ATOM 405 CG ASP A 29 -7.953 -5.226 2.481 1.00 0.00 C ATOM 406 OD1 ASP A 29 -7.098 -5.810 1.782 1.00 0.00 O ATOM 407 OD2 ASP A 29 -9.141 -5.601 2.565 1.00 0.00 O ATOM 0 H ASP A 29 -6.155 -2.019 3.911 1.00 0.00 H new ATOM 0 HA ASP A 29 -7.044 -3.079 1.382 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.583 -4.201 3.766 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -8.265 -3.792 4.038 1.00 0.00 H new ATOM 412 N ASP A 30 -8.683 -0.849 1.666 1.00 0.00 N ATOM 413 CA ASP A 30 -9.895 -0.063 1.475 1.00 0.00 C ATOM 414 C ASP A 30 -9.973 0.478 0.051 1.00 0.00 C ATOM 415 O ASP A 30 -11.050 0.538 -0.543 1.00 0.00 O ATOM 416 CB ASP A 30 -9.942 1.094 2.476 1.00 0.00 C ATOM 417 CG ASP A 30 -11.356 1.559 2.758 1.00 0.00 C ATOM 418 OD1 ASP A 30 -11.929 2.267 1.904 1.00 0.00 O ATOM 419 OD2 ASP A 30 -11.891 1.215 3.834 1.00 0.00 O ATOM 0 H ASP A 30 -7.832 -0.400 1.329 1.00 0.00 H new ATOM 0 HA ASP A 30 -10.752 -0.715 1.645 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -9.472 0.782 3.409 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -9.359 1.929 2.089 1.00 0.00 H new ATOM 424 N CYS A 31 -8.825 0.871 -0.491 1.00 0.00 N ATOM 425 CA CYS A 31 -8.763 1.408 -1.845 1.00 0.00 C ATOM 426 C CYS A 31 -9.590 0.559 -2.807 1.00 0.00 C ATOM 427 O CYS A 31 -10.212 1.077 -3.733 1.00 0.00 O ATOM 428 CB CYS A 31 -7.311 1.474 -2.324 1.00 0.00 C ATOM 429 SG CYS A 31 -6.691 -0.088 -3.030 1.00 0.00 S ATOM 0 H CYS A 31 -7.925 0.828 -0.013 1.00 0.00 H new ATOM 0 HA CYS A 31 -9.179 2.415 -1.828 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -7.222 2.260 -3.074 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.675 1.759 -1.486 1.00 0.00 H new ATOM 434 N LYS A 32 -9.592 -0.750 -2.578 1.00 0.00 N ATOM 435 CA LYS A 32 -10.343 -1.673 -3.421 1.00 0.00 C ATOM 436 C LYS A 32 -11.726 -1.114 -3.741 1.00 0.00 C ATOM 437 O LYS A 32 -12.202 -1.220 -4.871 1.00 0.00 O ATOM 438 CB LYS A 32 -10.477 -3.033 -2.731 1.00 0.00 C ATOM 439 CG LYS A 32 -9.283 -3.945 -2.947 1.00 0.00 C ATOM 440 CD LYS A 32 -8.121 -3.567 -2.046 1.00 0.00 C ATOM 441 CE LYS A 32 -7.212 -4.757 -1.778 1.00 0.00 C ATOM 442 NZ LYS A 32 -6.597 -5.278 -3.029 1.00 0.00 N ATOM 0 H LYS A 32 -9.082 -1.196 -1.815 1.00 0.00 H new ATOM 0 HA LYS A 32 -9.796 -1.800 -4.356 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -10.615 -2.876 -1.661 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -11.375 -3.530 -3.098 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -9.573 -4.978 -2.753 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -8.968 -3.893 -3.989 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -7.546 -2.766 -2.510 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -8.503 -3.180 -1.101 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -6.426 -4.464 -1.082 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -7.784 -5.550 -1.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -5.933 -6.044 -2.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -7.342 -5.644 -3.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -6.086 -4.511 -3.510 1.00 0.00 H new ATOM 456 N ASP A 33 -12.366 -0.521 -2.740 1.00 0.00 N ATOM 457 CA ASP A 33 -13.693 0.057 -2.916 1.00 0.00 C ATOM 458 C ASP A 33 -13.598 1.506 -3.383 1.00 0.00 C ATOM 459 O ASP A 33 -14.156 1.871 -4.417 1.00 0.00 O ATOM 460 CB ASP A 33 -14.483 -0.020 -1.609 1.00 0.00 C ATOM 461 CG ASP A 33 -15.945 0.339 -1.793 1.00 0.00 C ATOM 462 OD1 ASP A 33 -16.248 1.136 -2.705 1.00 0.00 O ATOM 463 OD2 ASP A 33 -16.785 -0.175 -1.025 1.00 0.00 O ATOM 0 H ASP A 33 -11.987 -0.428 -1.798 1.00 0.00 H new ATOM 0 HA ASP A 33 -14.214 -0.518 -3.681 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -14.408 -1.028 -1.202 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -14.036 0.653 -0.878 1.00 0.00 H new ATOM 468 N GLN A 34 -12.889 2.325 -2.614 1.00 0.00 N ATOM 469 CA GLN A 34 -12.723 3.735 -2.948 1.00 0.00 C ATOM 470 C GLN A 34 -12.243 3.899 -4.386 1.00 0.00 C ATOM 471 O GLN A 34 -12.931 4.490 -5.217 1.00 0.00 O ATOM 472 CB GLN A 34 -11.733 4.395 -1.988 1.00 0.00 C ATOM 473 CG GLN A 34 -12.272 4.559 -0.576 1.00 0.00 C ATOM 474 CD GLN A 34 -13.041 5.852 -0.390 1.00 0.00 C ATOM 475 OE1 GLN A 34 -12.569 6.927 -0.763 1.00 0.00 O ATOM 476 NE2 GLN A 34 -14.233 5.755 0.187 1.00 0.00 N ATOM 0 H GLN A 34 -12.420 2.037 -1.755 1.00 0.00 H new ATOM 0 HA GLN A 34 -13.692 4.223 -2.850 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -10.821 3.799 -1.953 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -11.458 5.375 -2.379 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -12.923 3.717 -0.340 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -11.443 4.529 0.131 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -14.585 4.844 0.480 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -14.797 6.592 0.337 1.00 0.00 H new ATOM 485 N GLY A 35 -11.057 3.372 -4.672 1.00 0.00 N ATOM 486 CA GLY A 35 -10.503 3.472 -6.010 1.00 0.00 C ATOM 487 C GLY A 35 -9.302 4.395 -6.074 1.00 0.00 C ATOM 488 O GLY A 35 -9.165 5.183 -7.010 1.00 0.00 O ATOM 0 H GLY A 35 -10.469 2.877 -4.001 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -10.213 2.479 -6.355 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -11.272 3.834 -6.692 1.00 0.00 H new ATOM 492 N ASP A 36 -8.430 4.297 -5.076 1.00 0.00 N ATOM 493 CA ASP A 36 -7.234 5.130 -5.023 1.00 0.00 C ATOM 494 C ASP A 36 -6.008 4.297 -4.664 1.00 0.00 C ATOM 495 O ASP A 36 -5.199 4.692 -3.826 1.00 0.00 O ATOM 496 CB ASP A 36 -7.417 6.256 -4.003 1.00 0.00 C ATOM 497 CG ASP A 36 -8.273 7.387 -4.537 1.00 0.00 C ATOM 498 OD1 ASP A 36 -9.208 7.106 -5.315 1.00 0.00 O ATOM 499 OD2 ASP A 36 -8.008 8.553 -4.177 1.00 0.00 O ATOM 0 H ASP A 36 -8.529 3.650 -4.294 1.00 0.00 H new ATOM 0 HA ASP A 36 -7.079 5.565 -6.010 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -7.875 5.853 -3.100 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -6.440 6.647 -3.718 1.00 0.00 H new ATOM 504 N CYS A 37 -5.877 3.139 -5.306 1.00 0.00 N ATOM 505 CA CYS A 37 -4.751 2.249 -5.054 1.00 0.00 C ATOM 506 C CYS A 37 -3.496 2.745 -5.765 1.00 0.00 C ATOM 507 O CYS A 37 -3.529 3.076 -6.951 1.00 0.00 O ATOM 508 CB CYS A 37 -5.084 0.828 -5.517 1.00 0.00 C ATOM 509 SG CYS A 37 -6.736 0.251 -5.012 1.00 0.00 S ATOM 0 H CYS A 37 -6.537 2.797 -6.004 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.560 2.240 -3.981 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -5.012 0.785 -6.604 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -4.335 0.143 -5.121 1.00 0.00 H new ATOM 514 N CYS A 38 -2.388 2.795 -5.033 1.00 0.00 N ATOM 515 CA CYS A 38 -1.121 3.251 -5.592 1.00 0.00 C ATOM 516 C CYS A 38 -0.834 2.562 -6.923 1.00 0.00 C ATOM 517 O CYS A 38 -1.252 1.427 -7.148 1.00 0.00 O ATOM 518 CB CYS A 38 0.020 2.981 -4.609 1.00 0.00 C ATOM 519 SG CYS A 38 -0.350 3.460 -2.891 1.00 0.00 S ATOM 0 H CYS A 38 -2.342 2.525 -4.050 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.195 4.324 -5.767 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.263 1.919 -4.634 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.907 3.519 -4.942 1.00 0.00 H new ATOM 524 N ILE A 39 -0.119 3.258 -7.800 1.00 0.00 N ATOM 525 CA ILE A 39 0.225 2.713 -9.107 1.00 0.00 C ATOM 526 C ILE A 39 0.528 1.221 -9.019 1.00 0.00 C ATOM 527 O ILE A 39 0.077 0.436 -9.852 1.00 0.00 O ATOM 528 CB ILE A 39 1.441 3.438 -9.717 1.00 0.00 C ATOM 529 CG1 ILE A 39 1.741 2.888 -11.113 1.00 0.00 C ATOM 530 CG2 ILE A 39 2.654 3.290 -8.812 1.00 0.00 C ATOM 531 CD1 ILE A 39 0.947 3.562 -12.211 1.00 0.00 C ATOM 0 H ILE A 39 0.233 4.200 -7.629 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.641 2.867 -9.751 1.00 0.00 H new ATOM 0 HB ILE A 39 1.207 4.499 -9.807 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.805 3.005 -11.320 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.530 1.819 -11.127 1.00 0.00 H new ATOM 0 HG21 ILE A 39 3.505 3.807 -9.256 1.00 0.00 H new ATOM 0 HG22 ILE A 39 2.435 3.723 -7.836 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.893 2.233 -8.694 1.00 0.00 H new ATOM 0 HD11 ILE A 39 1.210 3.122 -13.173 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -0.118 3.422 -12.028 1.00 0.00 H new ATOM 0 HD13 ILE A 39 1.176 4.628 -12.224 1.00 0.00 H new ATOM 543 N ASN A 40 1.296 0.838 -8.003 1.00 0.00 N ATOM 544 CA ASN A 40 1.658 -0.561 -7.805 1.00 0.00 C ATOM 545 C ASN A 40 1.236 -1.041 -6.420 1.00 0.00 C ATOM 546 O ASN A 40 2.052 -1.551 -5.653 1.00 0.00 O ATOM 547 CB ASN A 40 3.165 -0.748 -7.985 1.00 0.00 C ATOM 548 CG ASN A 40 3.964 0.407 -7.412 1.00 0.00 C ATOM 549 OD1 ASN A 40 4.719 1.067 -8.125 1.00 0.00 O ATOM 550 ND2 ASN A 40 3.800 0.655 -6.118 1.00 0.00 N ATOM 0 H ASN A 40 1.679 1.476 -7.305 1.00 0.00 H new ATOM 0 HA ASN A 40 1.133 -1.157 -8.552 1.00 0.00 H new ATOM 0 HB2 ASN A 40 3.474 -1.675 -7.501 1.00 0.00 H new ATOM 0 HB3 ASN A 40 3.391 -0.852 -9.046 1.00 0.00 H new ATOM 0 HD21 ASN A 40 4.311 1.419 -5.676 1.00 0.00 H new ATOM 0 HD22 ASN A 40 3.163 0.081 -5.565 1.00 0.00 H new ATOM 557 N TYR A 41 -0.044 -0.874 -6.106 1.00 0.00 N ATOM 558 CA TYR A 41 -0.575 -1.288 -4.813 1.00 0.00 C ATOM 559 C TYR A 41 -0.814 -2.795 -4.780 1.00 0.00 C ATOM 560 O TYR A 41 -0.372 -3.485 -3.862 1.00 0.00 O ATOM 561 CB TYR A 41 -1.878 -0.546 -4.511 1.00 0.00 C ATOM 562 CG TYR A 41 -2.649 -1.126 -3.346 1.00 0.00 C ATOM 563 CD1 TYR A 41 -3.285 -2.356 -3.452 1.00 0.00 C ATOM 564 CD2 TYR A 41 -2.741 -0.442 -2.140 1.00 0.00 C ATOM 565 CE1 TYR A 41 -3.991 -2.889 -2.391 1.00 0.00 C ATOM 566 CE2 TYR A 41 -3.443 -0.967 -1.073 1.00 0.00 C ATOM 567 CZ TYR A 41 -4.067 -2.191 -1.203 1.00 0.00 C ATOM 568 OH TYR A 41 -4.768 -2.719 -0.144 1.00 0.00 O ATOM 0 H TYR A 41 -0.733 -0.454 -6.730 1.00 0.00 H new ATOM 0 HA TYR A 41 0.162 -1.038 -4.049 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -1.651 0.499 -4.301 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -2.510 -0.563 -5.399 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -3.227 -2.905 -4.380 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -2.255 0.517 -2.035 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -4.481 -3.846 -2.491 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -3.503 -0.423 -0.142 1.00 0.00 H new ATOM 0 HH TYR A 41 -5.529 -2.138 0.067 1.00 0.00 H new ATOM 578 N SER A 42 -1.518 -3.298 -5.790 1.00 0.00 N ATOM 579 CA SER A 42 -1.821 -4.721 -5.875 1.00 0.00 C ATOM 580 C SER A 42 -0.587 -5.514 -6.296 1.00 0.00 C ATOM 581 O SER A 42 -0.339 -6.611 -5.795 1.00 0.00 O ATOM 582 CB SER A 42 -2.959 -4.964 -6.868 1.00 0.00 C ATOM 583 OG SER A 42 -2.575 -4.599 -8.183 1.00 0.00 O ATOM 0 H SER A 42 -1.889 -2.741 -6.560 1.00 0.00 H new ATOM 0 HA SER A 42 -2.132 -5.061 -4.887 1.00 0.00 H new ATOM 0 HB2 SER A 42 -3.245 -6.016 -6.848 1.00 0.00 H new ATOM 0 HB3 SER A 42 -3.836 -4.389 -6.569 1.00 0.00 H new ATOM 0 HG SER A 42 -3.319 -4.765 -8.799 1.00 0.00 H new ATOM 589 N SER A 43 0.184 -4.951 -7.221 1.00 0.00 N ATOM 590 CA SER A 43 1.391 -5.605 -7.713 1.00 0.00 C ATOM 591 C SER A 43 2.404 -5.792 -6.589 1.00 0.00 C ATOM 592 O SER A 43 3.108 -6.801 -6.532 1.00 0.00 O ATOM 593 CB SER A 43 2.014 -4.787 -8.846 1.00 0.00 C ATOM 594 OG SER A 43 3.270 -5.320 -9.228 1.00 0.00 O ATOM 0 H SER A 43 -0.006 -4.043 -7.645 1.00 0.00 H new ATOM 0 HA SER A 43 1.113 -6.587 -8.094 1.00 0.00 H new ATOM 0 HB2 SER A 43 1.343 -4.779 -9.705 1.00 0.00 H new ATOM 0 HB3 SER A 43 2.136 -3.752 -8.527 1.00 0.00 H new ATOM 0 HG SER A 43 3.647 -4.781 -9.954 1.00 0.00 H new ATOM 600 N VAL A 44 2.474 -4.811 -5.693 1.00 0.00 N ATOM 601 CA VAL A 44 3.401 -4.867 -4.569 1.00 0.00 C ATOM 602 C VAL A 44 2.806 -5.653 -3.406 1.00 0.00 C ATOM 603 O VAL A 44 3.457 -6.529 -2.837 1.00 0.00 O ATOM 604 CB VAL A 44 3.776 -3.455 -4.082 1.00 0.00 C ATOM 605 CG1 VAL A 44 4.602 -3.532 -2.807 1.00 0.00 C ATOM 606 CG2 VAL A 44 4.527 -2.700 -5.168 1.00 0.00 C ATOM 0 H VAL A 44 1.900 -3.969 -5.724 1.00 0.00 H new ATOM 0 HA VAL A 44 4.300 -5.372 -4.923 1.00 0.00 H new ATOM 0 HB VAL A 44 2.858 -2.910 -3.860 1.00 0.00 H new ATOM 0 HG11 VAL A 44 4.858 -2.525 -2.478 1.00 0.00 H new ATOM 0 HG12 VAL A 44 4.025 -4.032 -2.029 1.00 0.00 H new ATOM 0 HG13 VAL A 44 5.516 -4.094 -2.999 1.00 0.00 H new ATOM 0 HG21 VAL A 44 4.784 -1.704 -4.807 1.00 0.00 H new ATOM 0 HG22 VAL A 44 5.439 -3.240 -5.423 1.00 0.00 H new ATOM 0 HG23 VAL A 44 3.897 -2.614 -6.053 1.00 0.00 H new ATOM 616 N CYS A 45 1.564 -5.332 -3.056 1.00 0.00 N ATOM 617 CA CYS A 45 0.880 -6.008 -1.960 1.00 0.00 C ATOM 618 C CYS A 45 0.418 -7.399 -2.383 1.00 0.00 C ATOM 619 O CYS A 45 0.897 -8.407 -1.863 1.00 0.00 O ATOM 620 CB CYS A 45 -0.319 -5.180 -1.492 1.00 0.00 C ATOM 621 SG CYS A 45 0.130 -3.594 -0.718 1.00 0.00 S ATOM 0 H CYS A 45 1.011 -4.608 -3.516 1.00 0.00 H new ATOM 0 HA CYS A 45 1.584 -6.114 -1.135 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.968 -4.985 -2.346 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -0.898 -5.769 -0.780 1.00 0.00 H new ATOM 626 N GLN A 46 -0.515 -7.446 -3.328 1.00 0.00 N ATOM 627 CA GLN A 46 -1.043 -8.713 -3.820 1.00 0.00 C ATOM 628 C GLN A 46 -0.044 -9.393 -4.751 1.00 0.00 C ATOM 629 O GLN A 46 0.138 -8.975 -5.893 1.00 0.00 O ATOM 630 CB GLN A 46 -2.368 -8.489 -4.550 1.00 0.00 C ATOM 631 CG GLN A 46 -3.526 -8.165 -3.620 1.00 0.00 C ATOM 632 CD GLN A 46 -4.869 -8.574 -4.197 1.00 0.00 C ATOM 633 OE1 GLN A 46 -5.479 -9.545 -3.749 1.00 0.00 O ATOM 634 NE2 GLN A 46 -5.335 -7.832 -5.195 1.00 0.00 N ATOM 0 H GLN A 46 -0.921 -6.621 -3.769 1.00 0.00 H new ATOM 0 HA GLN A 46 -1.215 -9.364 -2.963 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -2.247 -7.674 -5.264 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -2.613 -9.382 -5.124 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -3.375 -8.672 -2.667 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -3.534 -7.095 -3.414 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -4.795 -7.036 -5.534 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -6.233 -8.058 -5.622 1.00 0.00 H new ATOM 643 N GLY A 47 0.601 -10.444 -4.253 1.00 0.00 N ATOM 644 CA GLY A 47 1.573 -11.164 -5.055 1.00 0.00 C ATOM 645 C GLY A 47 1.223 -12.631 -5.211 1.00 0.00 C ATOM 646 O GLY A 47 0.563 -13.017 -6.175 1.00 0.00 O ATOM 0 H GLY A 47 0.468 -10.809 -3.310 1.00 0.00 H new ATOM 0 HA2 GLY A 47 1.640 -10.703 -6.040 1.00 0.00 H new ATOM 0 HA3 GLY A 47 2.557 -11.075 -4.594 1.00 0.00 H new