USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 220 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 12 CYS SG : rot -100:sc= -0.705 USER MOD Set 1.2: A 15 CYS SG : rot -42:sc= 0.0268 USER MOD Set 1.3: A 19 TYR OH : rot 0:sc= -2.34! USER MOD Set 1.4: A 28 HIS : no HD1:sc= -1.91! C(o=-8!,f=-12!) USER MOD Set 1.5: A 33 HIS : no HD1:sc= -3.07! C(o=-8!,f=-12!) USER MOD Single : A 10 GLN : amide:sc= -0.841 X(o=-0.84,f=-0.84) USER MOD Single : A 11 HIS : no HD1:sc= -3! K(o=-3!,f=-1.2) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.958 X(o=-0.96,f=-0.64) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 107 N GLN A 10 -5.741 -7.270 -6.298 1.00 0.00 N ATOM 108 CA GLN A 10 -5.129 -5.948 -6.357 1.00 0.00 C ATOM 109 C GLN A 10 -3.790 -5.935 -5.626 1.00 0.00 C ATOM 110 O GLN A 10 -3.688 -5.438 -4.504 1.00 0.00 O ATOM 111 CB GLN A 10 -6.065 -4.902 -5.750 1.00 0.00 C ATOM 112 CG GLN A 10 -7.220 -4.518 -6.660 1.00 0.00 C ATOM 113 CD GLN A 10 -8.078 -5.707 -7.047 1.00 0.00 C ATOM 114 OE1 GLN A 10 -7.981 -6.222 -8.161 1.00 0.00 O ATOM 115 NE2 GLN A 10 -8.926 -6.149 -6.125 1.00 0.00 N ATOM 0 HA GLN A 10 -4.953 -5.703 -7.404 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -6.465 -5.286 -4.811 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -5.490 -4.008 -5.510 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -7.840 -3.775 -6.159 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -6.827 -4.050 -7.562 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -8.973 -5.692 -5.214 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -9.530 -6.946 -6.328 1.00 0.00 H new ATOM 124 N HIS A 11 -2.765 -6.485 -6.269 1.00 0.00 N ATOM 125 CA HIS A 11 -1.431 -6.537 -5.680 1.00 0.00 C ATOM 126 C HIS A 11 -0.600 -5.332 -6.112 1.00 0.00 C ATOM 127 O HIS A 11 -0.569 -4.976 -7.290 1.00 0.00 O ATOM 128 CB HIS A 11 -0.723 -7.830 -6.082 1.00 0.00 C ATOM 129 CG HIS A 11 -0.290 -7.856 -7.516 1.00 0.00 C ATOM 130 ND1 HIS A 11 0.772 -8.611 -7.968 1.00 0.00 N ATOM 131 CD2 HIS A 11 -0.782 -7.214 -8.601 1.00 0.00 C ATOM 132 CE1 HIS A 11 0.914 -8.431 -9.269 1.00 0.00 C ATOM 133 NE2 HIS A 11 -0.017 -7.589 -9.678 1.00 0.00 N ATOM 0 H HIS A 11 -2.832 -6.901 -7.198 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.538 -6.513 -4.596 1.00 0.00 H new ATOM 0 HB2 HIS A 11 0.150 -7.969 -5.445 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -1.390 -8.672 -5.897 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -1.620 -6.533 -8.617 1.00 0.00 H new ATOM 0 HE1 HIS A 11 1.665 -8.894 -9.892 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -0.147 -7.269 -10.638 1.00 0.00 H new ATOM 141 N CYS A 12 0.071 -4.708 -5.150 1.00 0.00 N ATOM 142 CA CYS A 12 0.902 -3.543 -5.429 1.00 0.00 C ATOM 143 C CYS A 12 1.893 -3.838 -6.551 1.00 0.00 C ATOM 144 O CYS A 12 1.953 -4.956 -7.063 1.00 0.00 O ATOM 145 CB CYS A 12 1.655 -3.113 -4.169 1.00 0.00 C ATOM 146 SG CYS A 12 2.003 -1.327 -4.082 1.00 0.00 S ATOM 0 H CYS A 12 0.056 -4.990 -4.170 1.00 0.00 H new ATOM 0 HA CYS A 12 0.249 -2.731 -5.748 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.072 -3.401 -3.294 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.597 -3.659 -4.118 1.00 0.00 H new ATOM 0 HG CYS A 12 3.233 -1.107 -4.439 1.00 0.00 H new ATOM 151 N ARG A 13 2.670 -2.827 -6.928 1.00 0.00 N ATOM 152 CA ARG A 13 3.658 -2.977 -7.990 1.00 0.00 C ATOM 153 C ARG A 13 5.074 -2.858 -7.435 1.00 0.00 C ATOM 154 O ARG A 13 5.959 -3.637 -7.790 1.00 0.00 O ATOM 155 CB ARG A 13 3.434 -1.924 -9.077 1.00 0.00 C ATOM 156 CG ARG A 13 2.444 -2.354 -10.146 1.00 0.00 C ATOM 157 CD ARG A 13 1.020 -1.969 -9.775 1.00 0.00 C ATOM 158 NE ARG A 13 0.032 -2.780 -10.480 1.00 0.00 N ATOM 159 CZ ARG A 13 -1.224 -2.928 -10.072 1.00 0.00 C ATOM 160 NH1 ARG A 13 -1.642 -2.320 -8.970 1.00 0.00 N ATOM 161 NH2 ARG A 13 -2.064 -3.683 -10.767 1.00 0.00 N ATOM 0 H ARG A 13 2.634 -1.896 -6.514 1.00 0.00 H new ATOM 0 HA ARG A 13 3.539 -3.969 -8.426 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.078 -1.005 -8.612 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.389 -1.693 -9.550 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.711 -1.893 -11.097 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.505 -3.433 -10.287 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.882 -2.083 -8.700 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.857 -0.917 -10.007 1.00 0.00 H new ATOM 0 HE ARG A 13 0.322 -3.259 -11.333 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.999 -1.737 -8.434 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.606 -2.435 -8.659 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.746 -4.151 -11.616 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -3.028 -3.796 -10.453 1.00 0.00 H new ATOM 175 N PHE A 14 5.282 -1.877 -6.563 1.00 0.00 N ATOM 176 CA PHE A 14 6.591 -1.655 -5.960 1.00 0.00 C ATOM 177 C PHE A 14 6.871 -2.687 -4.872 1.00 0.00 C ATOM 178 O PHE A 14 7.809 -3.478 -4.977 1.00 0.00 O ATOM 179 CB PHE A 14 6.673 -0.244 -5.373 1.00 0.00 C ATOM 180 CG PHE A 14 6.342 0.837 -6.363 1.00 0.00 C ATOM 181 CD1 PHE A 14 5.028 1.222 -6.574 1.00 0.00 C ATOM 182 CD2 PHE A 14 7.345 1.467 -7.082 1.00 0.00 C ATOM 183 CE1 PHE A 14 4.720 2.217 -7.484 1.00 0.00 C ATOM 184 CE2 PHE A 14 7.043 2.462 -7.992 1.00 0.00 C ATOM 185 CZ PHE A 14 5.729 2.836 -8.194 1.00 0.00 C ATOM 0 H PHE A 14 4.561 -1.223 -6.258 1.00 0.00 H new ATOM 0 HA PHE A 14 7.345 -1.761 -6.740 1.00 0.00 H new ATOM 0 HB2 PHE A 14 5.991 -0.171 -4.526 1.00 0.00 H new ATOM 0 HB3 PHE A 14 7.679 -0.077 -4.988 1.00 0.00 H new ATOM 0 HD1 PHE A 14 4.235 0.740 -6.022 1.00 0.00 H new ATOM 0 HD2 PHE A 14 8.374 1.177 -6.929 1.00 0.00 H new ATOM 0 HE1 PHE A 14 3.692 2.509 -7.639 1.00 0.00 H new ATOM 0 HE2 PHE A 14 7.834 2.947 -8.545 1.00 0.00 H new ATOM 0 HZ PHE A 14 5.491 3.612 -8.907 1.00 0.00 H new ATOM 195 N CYS A 15 6.052 -2.673 -3.826 1.00 0.00 N ATOM 196 CA CYS A 15 6.210 -3.606 -2.717 1.00 0.00 C ATOM 197 C CYS A 15 5.486 -4.918 -3.003 1.00 0.00 C ATOM 198 O CYS A 15 5.610 -5.885 -2.251 1.00 0.00 O ATOM 199 CB CYS A 15 5.677 -2.987 -1.423 1.00 0.00 C ATOM 200 SG CYS A 15 3.870 -2.759 -1.398 1.00 0.00 S ATOM 0 H CYS A 15 5.271 -2.025 -3.723 1.00 0.00 H new ATOM 0 HA CYS A 15 7.273 -3.817 -2.600 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.964 -3.621 -0.584 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.157 -2.020 -1.271 1.00 0.00 H new ATOM 0 HG CYS A 15 3.473 -2.313 -2.553 1.00 0.00 H new ATOM 205 N LYS A 16 4.730 -4.945 -4.095 1.00 0.00 N ATOM 206 CA LYS A 16 3.986 -6.138 -4.482 1.00 0.00 C ATOM 207 C LYS A 16 3.297 -6.765 -3.275 1.00 0.00 C ATOM 208 O LYS A 16 3.481 -7.948 -2.987 1.00 0.00 O ATOM 209 CB LYS A 16 4.922 -7.157 -5.136 1.00 0.00 C ATOM 210 CG LYS A 16 5.191 -6.881 -6.605 1.00 0.00 C ATOM 211 CD LYS A 16 6.514 -7.481 -7.052 1.00 0.00 C ATOM 212 CE LYS A 16 6.355 -8.937 -7.462 1.00 0.00 C ATOM 213 NZ LYS A 16 7.635 -9.517 -7.955 1.00 0.00 N ATOM 0 H LYS A 16 4.616 -4.154 -4.728 1.00 0.00 H new ATOM 0 HA LYS A 16 3.222 -5.842 -5.201 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.869 -7.166 -4.597 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.489 -8.152 -5.035 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.382 -7.293 -7.208 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.202 -5.805 -6.778 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.911 -6.907 -7.890 1.00 0.00 H new ATOM 0 HD3 LYS A 16 7.240 -7.407 -6.243 1.00 0.00 H new ATOM 0 HE2 LYS A 16 5.997 -9.517 -6.611 1.00 0.00 H new ATOM 0 HE3 LYS A 16 5.597 -9.014 -8.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 7.485 -10.510 -8.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 7.964 -8.980 -8.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 8.351 -9.467 -7.203 1.00 0.00 H new ATOM 227 N LYS A 17 2.501 -5.967 -2.573 1.00 0.00 N ATOM 228 CA LYS A 17 1.781 -6.444 -1.398 1.00 0.00 C ATOM 229 C LYS A 17 0.383 -6.924 -1.774 1.00 0.00 C ATOM 230 O LYS A 17 -0.044 -6.787 -2.921 1.00 0.00 O ATOM 231 CB LYS A 17 1.685 -5.335 -0.348 1.00 0.00 C ATOM 232 CG LYS A 17 2.849 -5.320 0.628 1.00 0.00 C ATOM 233 CD LYS A 17 2.509 -4.545 1.890 1.00 0.00 C ATOM 234 CE LYS A 17 1.803 -5.425 2.911 1.00 0.00 C ATOM 235 NZ LYS A 17 1.146 -4.619 3.977 1.00 0.00 N ATOM 0 H LYS A 17 2.338 -4.985 -2.797 1.00 0.00 H new ATOM 0 HA LYS A 17 2.335 -7.285 -0.980 1.00 0.00 H new ATOM 0 HB2 LYS A 17 1.633 -4.371 -0.854 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.756 -5.453 0.209 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.119 -6.343 0.890 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.721 -4.873 0.149 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.422 -4.140 2.327 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.873 -3.697 1.637 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.056 -6.039 2.407 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.523 -6.107 3.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 0.676 -5.255 4.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.862 -4.052 4.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 0.440 -3.986 3.549 1.00 0.00 H new ATOM 249 N LYS A 18 -0.327 -7.486 -0.802 1.00 0.00 N ATOM 250 CA LYS A 18 -1.678 -7.983 -1.029 1.00 0.00 C ATOM 251 C LYS A 18 -2.716 -7.020 -0.461 1.00 0.00 C ATOM 252 O LYS A 18 -2.542 -6.480 0.631 1.00 0.00 O ATOM 253 CB LYS A 18 -1.848 -9.366 -0.394 1.00 0.00 C ATOM 254 CG LYS A 18 -0.963 -10.433 -1.014 1.00 0.00 C ATOM 255 CD LYS A 18 -0.998 -11.722 -0.211 1.00 0.00 C ATOM 256 CE LYS A 18 -0.051 -11.664 0.978 1.00 0.00 C ATOM 257 NZ LYS A 18 0.029 -12.970 1.688 1.00 0.00 N ATOM 0 H LYS A 18 0.012 -7.609 0.152 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.833 -8.062 -2.105 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.628 -9.297 0.671 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.890 -9.673 -0.485 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.290 -10.630 -2.035 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.062 -10.068 -1.073 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.013 -11.906 0.140 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.726 -12.560 -0.853 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.943 -11.375 0.637 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.386 -10.893 1.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.684 -12.889 2.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.915 -13.234 2.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.373 -13.701 1.033 1.00 0.00 H new ATOM 271 N TYR A 19 -3.794 -6.812 -1.208 1.00 0.00 N ATOM 272 CA TYR A 19 -4.859 -5.913 -0.779 1.00 0.00 C ATOM 273 C TYR A 19 -6.230 -6.507 -1.087 1.00 0.00 C ATOM 274 O TYR A 19 -6.344 -7.487 -1.824 1.00 0.00 O ATOM 275 CB TYR A 19 -4.715 -4.553 -1.464 1.00 0.00 C ATOM 276 CG TYR A 19 -3.684 -3.656 -0.817 1.00 0.00 C ATOM 277 CD1 TYR A 19 -2.334 -3.982 -0.845 1.00 0.00 C ATOM 278 CD2 TYR A 19 -4.061 -2.480 -0.179 1.00 0.00 C ATOM 279 CE1 TYR A 19 -1.389 -3.165 -0.255 1.00 0.00 C ATOM 280 CE2 TYR A 19 -3.123 -1.656 0.413 1.00 0.00 C ATOM 281 CZ TYR A 19 -1.789 -2.004 0.373 1.00 0.00 C ATOM 282 OH TYR A 19 -0.851 -1.186 0.961 1.00 0.00 O ATOM 0 H TYR A 19 -3.954 -7.253 -2.114 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.774 -5.780 0.299 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.445 -4.708 -2.509 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -5.681 -4.047 -1.456 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.018 -4.890 -1.337 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.105 -2.206 -0.145 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.343 -3.434 -0.285 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.432 -0.745 0.904 1.00 0.00 H new ATOM 0 HH TYR A 19 0.041 -1.573 0.842 1.00 0.00 H new ATOM 292 N SER A 20 -7.270 -5.906 -0.517 1.00 0.00 N ATOM 293 CA SER A 20 -8.634 -6.377 -0.726 1.00 0.00 C ATOM 294 C SER A 20 -9.272 -5.676 -1.922 1.00 0.00 C ATOM 295 O SER A 20 -9.664 -6.319 -2.896 1.00 0.00 O ATOM 296 CB SER A 20 -9.476 -6.139 0.528 1.00 0.00 C ATOM 297 OG SER A 20 -9.398 -7.244 1.412 1.00 0.00 O ATOM 0 H SER A 20 -7.194 -5.092 0.093 1.00 0.00 H new ATOM 0 HA SER A 20 -8.596 -7.447 -0.931 1.00 0.00 H new ATOM 0 HB2 SER A 20 -9.131 -5.238 1.036 1.00 0.00 H new ATOM 0 HB3 SER A 20 -10.515 -5.968 0.245 1.00 0.00 H new ATOM 0 HG SER A 20 -9.943 -7.066 2.207 1.00 0.00 H new ATOM 303 N ASP A 21 -9.373 -4.354 -1.840 1.00 0.00 N ATOM 304 CA ASP A 21 -9.963 -3.564 -2.914 1.00 0.00 C ATOM 305 C ASP A 21 -8.882 -2.853 -3.722 1.00 0.00 C ATOM 306 O ASP A 21 -7.695 -2.944 -3.407 1.00 0.00 O ATOM 307 CB ASP A 21 -10.946 -2.541 -2.343 1.00 0.00 C ATOM 308 CG ASP A 21 -12.353 -3.093 -2.226 1.00 0.00 C ATOM 309 OD1 ASP A 21 -13.053 -3.159 -3.259 1.00 0.00 O ATOM 310 OD2 ASP A 21 -12.754 -3.459 -1.102 1.00 0.00 O ATOM 0 H ASP A 21 -9.054 -3.807 -1.041 1.00 0.00 H new ATOM 0 HA ASP A 21 -10.501 -4.242 -3.577 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -10.602 -2.220 -1.360 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -10.957 -1.657 -2.981 1.00 0.00 H new ATOM 315 N VAL A 22 -9.300 -2.145 -4.767 1.00 0.00 N ATOM 316 CA VAL A 22 -8.368 -1.418 -5.621 1.00 0.00 C ATOM 317 C VAL A 22 -8.196 0.021 -5.147 1.00 0.00 C ATOM 318 O VAL A 22 -7.086 0.553 -5.131 1.00 0.00 O ATOM 319 CB VAL A 22 -8.838 -1.412 -7.087 1.00 0.00 C ATOM 320 CG1 VAL A 22 -9.886 -0.332 -7.308 1.00 0.00 C ATOM 321 CG2 VAL A 22 -7.655 -1.218 -8.024 1.00 0.00 C ATOM 0 H VAL A 22 -10.278 -2.060 -5.042 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.411 -1.935 -5.557 1.00 0.00 H new ATOM 0 HB VAL A 22 -9.294 -2.377 -7.308 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -10.206 -0.343 -8.350 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -10.744 -0.520 -6.663 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -9.460 0.643 -7.070 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -8.005 -1.216 -9.056 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -7.169 -0.268 -7.804 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.943 -2.031 -7.884 1.00 0.00 H new ATOM 331 N LYS A 23 -9.303 0.646 -4.761 1.00 0.00 N ATOM 332 CA LYS A 23 -9.277 2.024 -4.284 1.00 0.00 C ATOM 333 C LYS A 23 -8.398 2.155 -3.044 1.00 0.00 C ATOM 334 O LYS A 23 -7.766 3.187 -2.826 1.00 0.00 O ATOM 335 CB LYS A 23 -10.696 2.503 -3.970 1.00 0.00 C ATOM 336 CG LYS A 23 -11.629 1.391 -3.524 1.00 0.00 C ATOM 337 CD LYS A 23 -12.368 0.777 -4.701 1.00 0.00 C ATOM 338 CE LYS A 23 -13.684 1.492 -4.967 1.00 0.00 C ATOM 339 NZ LYS A 23 -14.452 0.850 -6.069 1.00 0.00 N ATOM 0 H LYS A 23 -10.230 0.220 -4.769 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.856 2.647 -5.073 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.650 3.262 -3.189 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.113 2.982 -4.856 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -11.057 0.619 -3.010 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.349 1.785 -2.807 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -11.740 0.825 -5.591 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -12.559 -0.277 -4.502 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -14.286 1.494 -4.058 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -13.486 2.533 -5.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -15.342 1.367 -6.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -13.888 0.870 -6.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -14.663 -0.136 -5.816 1.00 0.00 H new ATOM 353 N ASN A 24 -8.362 1.100 -2.236 1.00 0.00 N ATOM 354 CA ASN A 24 -7.560 1.097 -1.018 1.00 0.00 C ATOM 355 C ASN A 24 -6.081 0.906 -1.342 1.00 0.00 C ATOM 356 O ASN A 24 -5.210 1.441 -0.655 1.00 0.00 O ATOM 357 CB ASN A 24 -8.034 -0.009 -0.073 1.00 0.00 C ATOM 358 CG ASN A 24 -9.402 0.280 0.515 1.00 0.00 C ATOM 359 OD1 ASN A 24 -9.706 1.417 0.878 1.00 0.00 O ATOM 360 ND2 ASN A 24 -10.234 -0.750 0.612 1.00 0.00 N ATOM 0 H ASN A 24 -8.879 0.237 -2.403 1.00 0.00 H new ATOM 0 HA ASN A 24 -7.685 2.062 -0.527 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -8.066 -0.955 -0.613 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -7.312 -0.127 0.735 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -11.168 -0.616 1.000 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -9.939 -1.675 0.299 1.00 0.00 H new ATOM 367 N LEU A 25 -5.805 0.140 -2.392 1.00 0.00 N ATOM 368 CA LEU A 25 -4.432 -0.122 -2.808 1.00 0.00 C ATOM 369 C LEU A 25 -3.815 1.112 -3.457 1.00 0.00 C ATOM 370 O LEU A 25 -2.810 1.640 -2.979 1.00 0.00 O ATOM 371 CB LEU A 25 -4.389 -1.301 -3.782 1.00 0.00 C ATOM 372 CG LEU A 25 -3.129 -1.416 -4.641 1.00 0.00 C ATOM 373 CD1 LEU A 25 -3.192 -0.450 -5.814 1.00 0.00 C ATOM 374 CD2 LEU A 25 -1.887 -1.158 -3.801 1.00 0.00 C ATOM 0 H LEU A 25 -6.514 -0.310 -2.971 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.851 -0.371 -1.920 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.501 -2.223 -3.211 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.251 -1.230 -4.445 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.073 -2.430 -5.036 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.287 -0.546 -6.414 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.061 -0.681 -6.429 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.273 0.571 -5.441 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.999 -1.244 -4.428 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.936 -0.155 -3.377 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.834 -1.890 -2.995 1.00 0.00 H new ATOM 386 N ILE A 26 -4.423 1.568 -4.547 1.00 0.00 N ATOM 387 CA ILE A 26 -3.935 2.742 -5.259 1.00 0.00 C ATOM 388 C ILE A 26 -3.474 3.822 -4.287 1.00 0.00 C ATOM 389 O ILE A 26 -2.420 4.431 -4.473 1.00 0.00 O ATOM 390 CB ILE A 26 -5.017 3.328 -6.185 1.00 0.00 C ATOM 391 CG1 ILE A 26 -5.197 2.443 -7.420 1.00 0.00 C ATOM 392 CG2 ILE A 26 -4.652 4.748 -6.593 1.00 0.00 C ATOM 393 CD1 ILE A 26 -6.307 2.905 -8.339 1.00 0.00 C ATOM 0 H ILE A 26 -5.255 1.142 -4.956 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.089 2.416 -5.863 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.962 3.358 -5.642 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.261 2.418 -7.978 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.404 1.422 -7.098 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.426 5.149 -7.247 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.570 5.372 -5.703 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.698 4.741 -7.121 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -6.377 2.231 -9.193 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.253 2.903 -7.797 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.092 3.914 -8.690 1.00 0.00 H new ATOM 405 N LYS A 27 -4.269 4.055 -3.249 1.00 0.00 N ATOM 406 CA LYS A 27 -3.942 5.060 -2.244 1.00 0.00 C ATOM 407 C LYS A 27 -2.598 4.757 -1.589 1.00 0.00 C ATOM 408 O LYS A 27 -1.738 5.632 -1.483 1.00 0.00 O ATOM 409 CB LYS A 27 -5.038 5.120 -1.178 1.00 0.00 C ATOM 410 CG LYS A 27 -6.218 5.995 -1.566 1.00 0.00 C ATOM 411 CD LYS A 27 -7.378 5.828 -0.600 1.00 0.00 C ATOM 412 CE LYS A 27 -8.341 7.003 -0.676 1.00 0.00 C ATOM 413 NZ LYS A 27 -9.699 6.641 -0.186 1.00 0.00 N ATOM 0 H LYS A 27 -5.146 3.561 -3.081 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.874 6.027 -2.742 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -5.396 4.110 -0.980 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -4.609 5.495 -0.249 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -5.907 7.039 -1.585 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -6.544 5.741 -2.575 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.911 4.904 -0.826 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.996 5.735 0.416 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -7.951 7.831 -0.084 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -8.408 7.351 -1.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -10.325 7.469 -0.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -10.083 5.868 -0.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -9.640 6.333 0.806 1.00 0.00 H new ATOM 427 N HIS A 28 -2.423 3.514 -1.154 1.00 0.00 N ATOM 428 CA HIS A 28 -1.182 3.096 -0.512 1.00 0.00 C ATOM 429 C HIS A 28 0.024 3.458 -1.374 1.00 0.00 C ATOM 430 O HIS A 28 1.069 3.858 -0.859 1.00 0.00 O ATOM 431 CB HIS A 28 -1.201 1.590 -0.248 1.00 0.00 C ATOM 432 CG HIS A 28 0.163 0.972 -0.207 1.00 0.00 C ATOM 433 ND1 HIS A 28 0.936 0.931 0.934 1.00 0.00 N ATOM 434 CD2 HIS A 28 0.889 0.365 -1.175 1.00 0.00 C ATOM 435 CE1 HIS A 28 2.081 0.328 0.665 1.00 0.00 C ATOM 436 NE2 HIS A 28 2.077 -0.026 -0.607 1.00 0.00 N ATOM 0 H HIS A 28 -3.125 2.778 -1.234 1.00 0.00 H new ATOM 0 HA HIS A 28 -1.099 3.623 0.439 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.705 1.402 0.700 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.789 1.101 -1.024 1.00 0.00 H new ATOM 0 HD2 HIS A 28 0.590 0.216 -2.202 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.884 0.154 1.367 1.00 0.00 H new ATOM 0 HE2 HIS A 28 2.833 -0.511 -1.090 1.00 0.00 H new ATOM 444 N ILE A 29 -0.128 3.315 -2.686 1.00 0.00 N ATOM 445 CA ILE A 29 0.948 3.627 -3.618 1.00 0.00 C ATOM 446 C ILE A 29 1.171 5.133 -3.716 1.00 0.00 C ATOM 447 O ILE A 29 2.277 5.590 -4.004 1.00 0.00 O ATOM 448 CB ILE A 29 0.656 3.070 -5.023 1.00 0.00 C ATOM 449 CG1 ILE A 29 0.384 1.566 -4.952 1.00 0.00 C ATOM 450 CG2 ILE A 29 1.818 3.360 -5.961 1.00 0.00 C ATOM 451 CD1 ILE A 29 -0.413 1.040 -6.126 1.00 0.00 C ATOM 0 H ILE A 29 -0.986 2.985 -3.128 1.00 0.00 H new ATOM 0 HA ILE A 29 1.849 3.153 -3.229 1.00 0.00 H new ATOM 0 HB ILE A 29 -0.233 3.563 -5.416 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.335 1.035 -4.901 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -0.154 1.345 -4.030 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.596 2.960 -6.950 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.969 4.437 -6.031 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.723 2.891 -5.575 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.568 -0.033 -6.009 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.379 1.544 -6.165 1.00 0.00 H new ATOM 0 HD13 ILE A 29 0.133 1.229 -7.050 1.00 0.00 H new ATOM 463 N ARG A 30 0.112 5.898 -3.474 1.00 0.00 N ATOM 464 CA ARG A 30 0.191 7.353 -3.535 1.00 0.00 C ATOM 465 C ARG A 30 0.718 7.924 -2.222 1.00 0.00 C ATOM 466 O ARG A 30 1.058 9.105 -2.139 1.00 0.00 O ATOM 467 CB ARG A 30 -1.184 7.947 -3.847 1.00 0.00 C ATOM 468 CG ARG A 30 -1.842 7.345 -5.078 1.00 0.00 C ATOM 469 CD ARG A 30 -1.470 8.109 -6.339 1.00 0.00 C ATOM 470 NE ARG A 30 -0.143 7.744 -6.828 1.00 0.00 N ATOM 471 CZ ARG A 30 0.554 8.484 -7.684 1.00 0.00 C ATOM 472 NH1 ARG A 30 0.053 9.623 -8.142 1.00 0.00 N ATOM 473 NH2 ARG A 30 1.755 8.085 -8.083 1.00 0.00 N ATOM 0 H ARG A 30 -0.811 5.535 -3.234 1.00 0.00 H new ATOM 0 HA ARG A 30 0.884 7.621 -4.332 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -1.838 7.800 -2.987 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.082 9.023 -3.989 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -1.540 6.303 -5.180 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -2.925 7.352 -4.953 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -2.210 7.910 -7.115 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -1.500 9.180 -6.136 1.00 0.00 H new ATOM 0 HE ARG A 30 0.271 6.874 -6.494 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -0.870 9.933 -7.837 1.00 0.00 H new ATOM 0 HH12 ARG A 30 0.590 10.189 -8.799 1.00 0.00 H new ATOM 0 HH21 ARG A 30 2.144 7.210 -7.733 1.00 0.00 H new ATOM 0 HH22 ARG A 30 2.289 8.654 -8.740 1.00 0.00 H new ATOM 487 N ASP A 31 0.781 7.079 -1.199 1.00 0.00 N ATOM 488 CA ASP A 31 1.267 7.499 0.111 1.00 0.00 C ATOM 489 C ASP A 31 2.703 7.034 0.333 1.00 0.00 C ATOM 490 O ASP A 31 3.594 7.841 0.594 1.00 0.00 O ATOM 491 CB ASP A 31 0.362 6.949 1.214 1.00 0.00 C ATOM 492 CG ASP A 31 -0.781 7.887 1.547 1.00 0.00 C ATOM 493 OD1 ASP A 31 -0.532 9.103 1.682 1.00 0.00 O ATOM 494 OD2 ASP A 31 -1.926 7.405 1.671 1.00 0.00 O ATOM 0 H ASP A 31 0.502 6.099 -1.251 1.00 0.00 H new ATOM 0 HA ASP A 31 1.248 8.588 0.146 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -0.042 5.986 0.902 1.00 0.00 H new ATOM 0 HB3 ASP A 31 0.955 6.771 2.111 1.00 0.00 H new ATOM 499 N MET A 32 2.918 5.726 0.229 1.00 0.00 N ATOM 500 CA MET A 32 4.246 5.154 0.419 1.00 0.00 C ATOM 501 C MET A 32 5.064 5.240 -0.865 1.00 0.00 C ATOM 502 O MET A 32 6.219 5.667 -0.850 1.00 0.00 O ATOM 503 CB MET A 32 4.136 3.696 0.871 1.00 0.00 C ATOM 504 CG MET A 32 3.845 3.540 2.354 1.00 0.00 C ATOM 505 SD MET A 32 4.495 2.000 3.031 1.00 0.00 S ATOM 506 CE MET A 32 5.839 2.614 4.042 1.00 0.00 C ATOM 0 H MET A 32 2.191 5.044 0.015 1.00 0.00 H new ATOM 0 HA MET A 32 4.755 5.730 1.192 1.00 0.00 H new ATOM 0 HB2 MET A 32 3.347 3.206 0.301 1.00 0.00 H new ATOM 0 HB3 MET A 32 5.067 3.180 0.636 1.00 0.00 H new ATOM 0 HG2 MET A 32 4.277 4.381 2.896 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.768 3.577 2.515 1.00 0.00 H new ATOM 0 HE1 MET A 32 6.340 1.777 4.528 1.00 0.00 H new ATOM 0 HE2 MET A 32 6.552 3.149 3.414 1.00 0.00 H new ATOM 0 HE3 MET A 32 5.444 3.291 4.800 1.00 0.00 H new ATOM 516 N HIS A 33 4.458 4.831 -1.976 1.00 0.00 N ATOM 517 CA HIS A 33 5.131 4.863 -3.270 1.00 0.00 C ATOM 518 C HIS A 33 4.857 6.178 -3.993 1.00 0.00 C ATOM 519 O HIS A 33 4.391 6.186 -5.132 1.00 0.00 O ATOM 520 CB HIS A 33 4.675 3.687 -4.134 1.00 0.00 C ATOM 521 CG HIS A 33 4.862 2.354 -3.479 1.00 0.00 C ATOM 522 ND1 HIS A 33 6.040 1.972 -2.872 1.00 0.00 N ATOM 523 CD2 HIS A 33 4.012 1.311 -3.336 1.00 0.00 C ATOM 524 CE1 HIS A 33 5.907 0.751 -2.386 1.00 0.00 C ATOM 525 NE2 HIS A 33 4.685 0.327 -2.653 1.00 0.00 N ATOM 0 H HIS A 33 3.503 4.474 -2.006 1.00 0.00 H new ATOM 0 HA HIS A 33 6.204 4.782 -3.096 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.621 3.816 -4.382 1.00 0.00 H new ATOM 0 HB3 HIS A 33 5.227 3.702 -5.073 1.00 0.00 H new ATOM 0 HD2 HIS A 33 2.994 1.261 -3.692 1.00 0.00 H new ATOM 0 HE1 HIS A 33 6.668 0.194 -1.860 1.00 0.00 H new ATOM 0 HE2 HIS A 33 4.303 -0.583 -2.394 1.00 0.00 H new ATOM 533 N ASP A 34 5.148 7.288 -3.323 1.00 0.00 N ATOM 534 CA ASP A 34 4.933 8.609 -3.902 1.00 0.00 C ATOM 535 C ASP A 34 6.263 9.298 -4.192 1.00 0.00 C ATOM 536 O ASP A 34 6.736 10.137 -3.425 1.00 0.00 O ATOM 537 CB ASP A 34 4.093 9.472 -2.959 1.00 0.00 C ATOM 538 CG ASP A 34 4.335 10.955 -3.161 1.00 0.00 C ATOM 539 OD1 ASP A 34 4.534 11.370 -4.321 1.00 0.00 O ATOM 540 OD2 ASP A 34 4.328 11.699 -2.158 1.00 0.00 O ATOM 0 H ASP A 34 5.533 7.299 -2.379 1.00 0.00 H new ATOM 0 HA ASP A 34 4.396 8.483 -4.842 1.00 0.00 H new ATOM 0 HB2 ASP A 34 3.037 9.255 -3.116 1.00 0.00 H new ATOM 0 HB3 ASP A 34 4.323 9.207 -1.927 1.00 0.00 H new