USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=7 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 -110:sc= 0.756 USER MOD Set 1.2: A 15 CYS SG : rot -55:sc= -0.87 USER MOD Set 1.3: A 19 TYR OH : rot 15:sc=-0.00659 USER MOD Set 1.4: A 28 HIS : no HD1:sc= 0.531 K(o=-1.6,f=-7.5) USER MOD Set 1.5: A 33 HIS : no HE2:sc= -2.02 K(o=-1.6,f=-6.9) USER MOD Set 2.1: A 11 HIS : no HD1:sc= -0.0986 X(o=-0.099,f=0.0089) USER MOD Set 2.2: A 16 LYS NZ :NH3+ -158:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.357 K(o=-0.36,f=-0.87) 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= -2.37 K(o=-2.4,f=-0.46) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl -138:sc= 0 (180deg=-0.00914) USER MOD ----------------------------------------------------------------- ATOM 107 N GLN A 10 -5.557 -8.091 -5.954 1.00 0.00 N ATOM 108 CA GLN A 10 -4.925 -6.788 -6.129 1.00 0.00 C ATOM 109 C GLN A 10 -3.641 -6.692 -5.311 1.00 0.00 C ATOM 110 O GLN A 10 -3.679 -6.632 -4.082 1.00 0.00 O ATOM 111 CB GLN A 10 -5.888 -5.672 -5.722 1.00 0.00 C ATOM 112 CG GLN A 10 -7.041 -5.479 -6.693 1.00 0.00 C ATOM 113 CD GLN A 10 -6.574 -5.275 -8.121 1.00 0.00 C ATOM 114 OE1 GLN A 10 -5.520 -4.685 -8.363 1.00 0.00 O ATOM 115 NE2 GLN A 10 -7.356 -5.764 -9.076 1.00 0.00 N ATOM 0 HA GLN A 10 -4.672 -6.673 -7.183 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -6.290 -5.893 -4.733 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -5.333 -4.737 -5.639 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -7.697 -6.349 -6.650 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -7.633 -4.618 -6.382 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -8.221 -6.246 -8.830 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -7.092 -5.658 -10.056 1.00 0.00 H new ATOM 124 N HIS A 11 -2.505 -6.677 -6.002 1.00 0.00 N ATOM 125 CA HIS A 11 -1.209 -6.587 -5.339 1.00 0.00 C ATOM 126 C HIS A 11 -0.433 -5.367 -5.826 1.00 0.00 C ATOM 127 O HIS A 11 -0.544 -4.970 -6.986 1.00 0.00 O ATOM 128 CB HIS A 11 -0.395 -7.857 -5.590 1.00 0.00 C ATOM 129 CG HIS A 11 -0.123 -8.117 -7.040 1.00 0.00 C ATOM 130 ND1 HIS A 11 -0.953 -8.875 -7.838 1.00 0.00 N ATOM 131 CD2 HIS A 11 0.894 -7.712 -7.836 1.00 0.00 C ATOM 132 CE1 HIS A 11 -0.458 -8.927 -9.061 1.00 0.00 C ATOM 133 NE2 HIS A 11 0.663 -8.229 -9.087 1.00 0.00 N ATOM 0 H HIS A 11 -2.456 -6.726 -7.020 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.383 -6.481 -4.268 1.00 0.00 H new ATOM 0 HB2 HIS A 11 0.554 -7.782 -5.059 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -0.929 -8.710 -5.170 1.00 0.00 H new ATOM 0 HD2 HIS A 11 1.731 -7.097 -7.542 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -0.895 -9.451 -9.898 1.00 0.00 H new ATOM 0 HE2 HIS A 11 1.260 -8.096 -9.903 1.00 0.00 H new ATOM 141 N CYS A 12 0.351 -4.776 -4.931 1.00 0.00 N ATOM 142 CA CYS A 12 1.145 -3.600 -5.268 1.00 0.00 C ATOM 143 C CYS A 12 2.235 -3.950 -6.277 1.00 0.00 C ATOM 144 O CYS A 12 2.442 -5.119 -6.602 1.00 0.00 O ATOM 145 CB CYS A 12 1.773 -3.004 -4.007 1.00 0.00 C ATOM 146 SG CYS A 12 2.080 -1.211 -4.104 1.00 0.00 S ATOM 0 H CYS A 12 0.454 -5.092 -3.967 1.00 0.00 H new ATOM 0 HA CYS A 12 0.482 -2.862 -5.719 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.118 -3.204 -3.159 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.716 -3.513 -3.809 1.00 0.00 H new ATOM 0 HG CYS A 12 3.360 -0.993 -4.164 1.00 0.00 H new ATOM 151 N ARG A 13 2.930 -2.929 -6.767 1.00 0.00 N ATOM 152 CA ARG A 13 3.998 -3.128 -7.739 1.00 0.00 C ATOM 153 C ARG A 13 5.363 -2.866 -7.108 1.00 0.00 C ATOM 154 O ARG A 13 6.328 -3.584 -7.370 1.00 0.00 O ATOM 155 CB ARG A 13 3.797 -2.210 -8.945 1.00 0.00 C ATOM 156 CG ARG A 13 2.672 -2.652 -9.867 1.00 0.00 C ATOM 157 CD ARG A 13 2.750 -1.954 -11.216 1.00 0.00 C ATOM 158 NE ARG A 13 1.621 -2.298 -12.076 1.00 0.00 N ATOM 159 CZ ARG A 13 1.395 -1.730 -13.255 1.00 0.00 C ATOM 160 NH1 ARG A 13 2.217 -0.795 -13.712 1.00 0.00 N ATOM 161 NH2 ARG A 13 0.346 -2.096 -13.980 1.00 0.00 N ATOM 0 H ARG A 13 2.773 -1.955 -6.507 1.00 0.00 H new ATOM 0 HA ARG A 13 3.964 -4.165 -8.072 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.590 -1.200 -8.591 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.725 -2.164 -9.515 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.721 -3.731 -10.011 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.711 -2.436 -9.400 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.775 -0.875 -11.065 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.681 -2.228 -11.713 1.00 0.00 H new ATOM 0 HE ARG A 13 0.970 -3.014 -11.753 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.025 -0.511 -13.158 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.042 -0.360 -14.618 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.289 -2.815 -13.632 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.174 -1.659 -14.885 1.00 0.00 H new ATOM 175 N PHE A 14 5.435 -1.832 -6.277 1.00 0.00 N ATOM 176 CA PHE A 14 6.682 -1.473 -5.610 1.00 0.00 C ATOM 177 C PHE A 14 6.965 -2.414 -4.443 1.00 0.00 C ATOM 178 O PHE A 14 7.980 -3.110 -4.424 1.00 0.00 O ATOM 179 CB PHE A 14 6.620 -0.028 -5.110 1.00 0.00 C ATOM 180 CG PHE A 14 6.247 0.960 -6.179 1.00 0.00 C ATOM 181 CD1 PHE A 14 7.225 1.566 -6.952 1.00 0.00 C ATOM 182 CD2 PHE A 14 4.920 1.283 -6.410 1.00 0.00 C ATOM 183 CE1 PHE A 14 6.884 2.476 -7.935 1.00 0.00 C ATOM 184 CE2 PHE A 14 4.574 2.192 -7.392 1.00 0.00 C ATOM 185 CZ PHE A 14 5.557 2.788 -8.156 1.00 0.00 C ATOM 0 H PHE A 14 4.645 -1.228 -6.049 1.00 0.00 H new ATOM 0 HA PHE A 14 7.492 -1.566 -6.334 1.00 0.00 H new ATOM 0 HB2 PHE A 14 5.896 0.036 -4.298 1.00 0.00 H new ATOM 0 HB3 PHE A 14 7.590 0.247 -4.695 1.00 0.00 H new ATOM 0 HD1 PHE A 14 8.264 1.325 -6.785 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.147 0.819 -5.816 1.00 0.00 H new ATOM 0 HE1 PHE A 14 7.655 2.943 -8.530 1.00 0.00 H new ATOM 0 HE2 PHE A 14 3.536 2.436 -7.561 1.00 0.00 H new ATOM 0 HZ PHE A 14 5.289 3.497 -8.925 1.00 0.00 H new ATOM 195 N CYS A 15 6.059 -2.430 -3.470 1.00 0.00 N ATOM 196 CA CYS A 15 6.210 -3.285 -2.299 1.00 0.00 C ATOM 197 C CYS A 15 5.621 -4.669 -2.555 1.00 0.00 C ATOM 198 O CYS A 15 5.848 -5.605 -1.788 1.00 0.00 O ATOM 199 CB CYS A 15 5.530 -2.646 -1.085 1.00 0.00 C ATOM 200 SG CYS A 15 3.719 -2.522 -1.228 1.00 0.00 S ATOM 0 H CYS A 15 5.213 -1.860 -3.470 1.00 0.00 H new ATOM 0 HA CYS A 15 7.275 -3.395 -2.096 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.775 -3.228 -0.197 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.941 -1.648 -0.935 1.00 0.00 H new ATOM 0 HG CYS A 15 3.412 -1.892 -2.323 1.00 0.00 H new ATOM 205 N LYS A 16 4.863 -4.791 -3.640 1.00 0.00 N ATOM 206 CA LYS A 16 4.242 -6.060 -4.000 1.00 0.00 C ATOM 207 C LYS A 16 3.479 -6.648 -2.817 1.00 0.00 C ATOM 208 O LYS A 16 3.655 -7.816 -2.470 1.00 0.00 O ATOM 209 CB LYS A 16 5.303 -7.053 -4.481 1.00 0.00 C ATOM 210 CG LYS A 16 5.666 -6.892 -5.947 1.00 0.00 C ATOM 211 CD LYS A 16 4.636 -7.546 -6.852 1.00 0.00 C ATOM 212 CE LYS A 16 4.962 -7.321 -8.321 1.00 0.00 C ATOM 213 NZ LYS A 16 3.953 -7.953 -9.215 1.00 0.00 N ATOM 0 H LYS A 16 4.664 -4.026 -4.285 1.00 0.00 H new ATOM 0 HA LYS A 16 3.535 -5.873 -4.809 1.00 0.00 H new ATOM 0 HB2 LYS A 16 6.202 -6.932 -3.877 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.941 -8.068 -4.314 1.00 0.00 H new ATOM 0 HG2 LYS A 16 5.744 -5.832 -6.189 1.00 0.00 H new ATOM 0 HG3 LYS A 16 6.646 -7.333 -6.131 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.597 -8.616 -6.647 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.648 -7.142 -6.632 1.00 0.00 H new ATOM 0 HE2 LYS A 16 5.007 -6.251 -8.523 1.00 0.00 H new ATOM 0 HE3 LYS A 16 5.949 -7.729 -8.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 4.372 -8.111 -10.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.654 -8.864 -8.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.128 -7.326 -9.305 1.00 0.00 H new ATOM 227 N LYS A 17 2.630 -5.832 -2.202 1.00 0.00 N ATOM 228 CA LYS A 17 1.838 -6.271 -1.059 1.00 0.00 C ATOM 229 C LYS A 17 0.443 -6.703 -1.498 1.00 0.00 C ATOM 230 O LYS A 17 -0.081 -6.220 -2.502 1.00 0.00 O ATOM 231 CB LYS A 17 1.734 -5.150 -0.023 1.00 0.00 C ATOM 232 CG LYS A 17 2.863 -5.153 0.993 1.00 0.00 C ATOM 233 CD LYS A 17 2.845 -3.899 1.851 1.00 0.00 C ATOM 234 CE LYS A 17 3.593 -4.108 3.158 1.00 0.00 C ATOM 235 NZ LYS A 17 5.068 -4.020 2.973 1.00 0.00 N ATOM 0 H LYS A 17 2.473 -4.862 -2.476 1.00 0.00 H new ATOM 0 HA LYS A 17 2.340 -7.127 -0.609 1.00 0.00 H new ATOM 0 HB2 LYS A 17 1.724 -4.190 -0.539 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.783 -5.240 0.503 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.777 -6.033 1.631 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.819 -5.227 0.475 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.296 -3.073 1.300 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.814 -3.616 2.062 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.273 -3.360 3.883 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.336 -5.083 3.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.542 -4.168 3.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.378 -4.750 2.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.316 -3.080 2.603 1.00 0.00 H new ATOM 249 N LYS A 18 -0.156 -7.615 -0.739 1.00 0.00 N ATOM 250 CA LYS A 18 -1.492 -8.111 -1.048 1.00 0.00 C ATOM 251 C LYS A 18 -2.561 -7.206 -0.443 1.00 0.00 C ATOM 252 O LYS A 18 -2.475 -6.821 0.723 1.00 0.00 O ATOM 253 CB LYS A 18 -1.662 -9.539 -0.524 1.00 0.00 C ATOM 254 CG LYS A 18 -2.829 -10.282 -1.152 1.00 0.00 C ATOM 255 CD LYS A 18 -4.129 -10.001 -0.417 1.00 0.00 C ATOM 256 CE LYS A 18 -4.160 -10.684 0.942 1.00 0.00 C ATOM 257 NZ LYS A 18 -5.547 -10.803 1.471 1.00 0.00 N ATOM 0 H LYS A 18 0.263 -8.026 0.095 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.611 -8.111 -2.131 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.744 -10.097 -0.710 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.802 -9.506 0.556 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.929 -9.987 -2.197 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.628 -11.353 -1.141 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.250 -8.925 -0.288 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.970 -10.346 -1.018 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.716 -11.676 0.860 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.550 -10.119 1.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.526 -11.274 2.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.962 -9.855 1.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.123 -11.364 0.811 1.00 0.00 H new ATOM 271 N TYR A 19 -3.567 -6.872 -1.243 1.00 0.00 N ATOM 272 CA TYR A 19 -4.653 -6.011 -0.787 1.00 0.00 C ATOM 273 C TYR A 19 -6.009 -6.650 -1.068 1.00 0.00 C ATOM 274 O TYR A 19 -6.108 -7.615 -1.826 1.00 0.00 O ATOM 275 CB TYR A 19 -4.569 -4.645 -1.469 1.00 0.00 C ATOM 276 CG TYR A 19 -3.734 -3.639 -0.710 1.00 0.00 C ATOM 277 CD1 TYR A 19 -2.374 -3.843 -0.512 1.00 0.00 C ATOM 278 CD2 TYR A 19 -4.305 -2.483 -0.190 1.00 0.00 C ATOM 279 CE1 TYR A 19 -1.607 -2.927 0.182 1.00 0.00 C ATOM 280 CE2 TYR A 19 -3.546 -1.561 0.504 1.00 0.00 C ATOM 281 CZ TYR A 19 -2.198 -1.787 0.688 1.00 0.00 C ATOM 282 OH TYR A 19 -1.438 -0.872 1.378 1.00 0.00 O ATOM 0 H TYR A 19 -3.654 -7.184 -2.210 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.550 -5.879 0.290 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.151 -4.772 -2.467 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -5.576 -4.248 -1.594 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.908 -4.733 -0.908 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.360 -2.303 -0.331 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.551 -3.102 0.328 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.006 -0.668 0.900 1.00 0.00 H new ATOM 0 HH TYR A 19 -0.488 -1.049 1.218 1.00 0.00 H new ATOM 292 N SER A 20 -7.052 -6.104 -0.450 1.00 0.00 N ATOM 293 CA SER A 20 -8.403 -6.622 -0.630 1.00 0.00 C ATOM 294 C SER A 20 -9.115 -5.899 -1.770 1.00 0.00 C ATOM 295 O SER A 20 -9.653 -6.530 -2.680 1.00 0.00 O ATOM 296 CB SER A 20 -9.206 -6.472 0.664 1.00 0.00 C ATOM 297 OG SER A 20 -8.531 -7.075 1.755 1.00 0.00 O ATOM 0 H SER A 20 -6.987 -5.304 0.179 1.00 0.00 H new ATOM 0 HA SER A 20 -8.329 -7.680 -0.883 1.00 0.00 H new ATOM 0 HB2 SER A 20 -9.371 -5.415 0.873 1.00 0.00 H new ATOM 0 HB3 SER A 20 -10.188 -6.929 0.542 1.00 0.00 H new ATOM 0 HG SER A 20 -9.063 -6.964 2.570 1.00 0.00 H new ATOM 303 N ASP A 21 -9.113 -4.572 -1.712 1.00 0.00 N ATOM 304 CA ASP A 21 -9.757 -3.761 -2.739 1.00 0.00 C ATOM 305 C ASP A 21 -8.720 -3.007 -3.566 1.00 0.00 C ATOM 306 O ASP A 21 -7.546 -2.942 -3.200 1.00 0.00 O ATOM 307 CB ASP A 21 -10.734 -2.773 -2.101 1.00 0.00 C ATOM 308 CG ASP A 21 -11.923 -3.465 -1.464 1.00 0.00 C ATOM 309 OD1 ASP A 21 -11.734 -4.551 -0.879 1.00 0.00 O ATOM 310 OD2 ASP A 21 -13.044 -2.920 -1.552 1.00 0.00 O ATOM 0 H ASP A 21 -8.673 -4.035 -0.965 1.00 0.00 H new ATOM 0 HA ASP A 21 -10.308 -4.429 -3.401 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -10.211 -2.186 -1.346 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -11.087 -2.074 -2.860 1.00 0.00 H new ATOM 315 N VAL A 22 -9.160 -2.440 -4.685 1.00 0.00 N ATOM 316 CA VAL A 22 -8.271 -1.691 -5.564 1.00 0.00 C ATOM 317 C VAL A 22 -8.200 -0.224 -5.155 1.00 0.00 C ATOM 318 O VAL A 22 -7.141 0.400 -5.220 1.00 0.00 O ATOM 319 CB VAL A 22 -8.726 -1.781 -7.033 1.00 0.00 C ATOM 320 CG1 VAL A 22 -9.828 -0.771 -7.313 1.00 0.00 C ATOM 321 CG2 VAL A 22 -7.547 -1.571 -7.970 1.00 0.00 C ATOM 0 H VAL A 22 -10.128 -2.486 -5.004 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.282 -2.140 -5.469 1.00 0.00 H new ATOM 0 HB VAL A 22 -9.127 -2.779 -7.211 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -10.137 -0.849 -8.355 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -10.681 -0.974 -6.666 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -9.457 0.235 -7.119 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.887 -1.638 -9.003 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -7.113 -0.587 -7.794 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.794 -2.338 -7.785 1.00 0.00 H new ATOM 331 N LYS A 23 -9.336 0.321 -4.731 1.00 0.00 N ATOM 332 CA LYS A 23 -9.405 1.715 -4.309 1.00 0.00 C ATOM 333 C LYS A 23 -8.441 1.982 -3.156 1.00 0.00 C ATOM 334 O LYS A 23 -7.718 2.977 -3.159 1.00 0.00 O ATOM 335 CB LYS A 23 -10.832 2.072 -3.887 1.00 0.00 C ATOM 336 CG LYS A 23 -11.419 1.118 -2.861 1.00 0.00 C ATOM 337 CD LYS A 23 -12.909 1.351 -2.673 1.00 0.00 C ATOM 338 CE LYS A 23 -13.399 0.785 -1.349 1.00 0.00 C ATOM 339 NZ LYS A 23 -14.878 0.613 -1.332 1.00 0.00 N ATOM 0 H LYS A 23 -10.221 -0.182 -4.671 1.00 0.00 H new ATOM 0 HA LYS A 23 -9.116 2.339 -5.154 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.839 3.082 -3.477 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.471 2.082 -4.770 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -11.248 0.090 -3.179 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -10.906 1.247 -1.908 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -13.119 2.420 -2.713 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -13.457 0.887 -3.493 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -12.920 -0.177 -1.166 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -13.101 1.449 -0.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -15.172 0.225 -0.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -15.336 1.534 -1.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -15.160 -0.041 -2.090 1.00 0.00 H new ATOM 353 N ASN A 24 -8.438 1.087 -2.174 1.00 0.00 N ATOM 354 CA ASN A 24 -7.562 1.226 -1.016 1.00 0.00 C ATOM 355 C ASN A 24 -6.096 1.131 -1.428 1.00 0.00 C ATOM 356 O ASN A 24 -5.252 1.879 -0.934 1.00 0.00 O ATOM 357 CB ASN A 24 -7.882 0.150 0.023 1.00 0.00 C ATOM 358 CG ASN A 24 -9.222 0.377 0.696 1.00 0.00 C ATOM 359 OD1 ASN A 24 -9.288 0.857 1.827 1.00 0.00 O ATOM 360 ND2 ASN A 24 -10.299 0.030 0.001 1.00 0.00 N ATOM 0 H ASN A 24 -9.032 0.258 -2.157 1.00 0.00 H new ATOM 0 HA ASN A 24 -7.734 2.209 -0.577 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -7.881 -0.828 -0.459 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -7.097 0.134 0.779 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -11.228 0.158 0.402 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -10.197 -0.365 -0.934 1.00 0.00 H new ATOM 367 N LEU A 25 -5.801 0.208 -2.336 1.00 0.00 N ATOM 368 CA LEU A 25 -4.437 0.015 -2.816 1.00 0.00 C ATOM 369 C LEU A 25 -3.909 1.282 -3.481 1.00 0.00 C ATOM 370 O LEU A 25 -2.920 1.864 -3.033 1.00 0.00 O ATOM 371 CB LEU A 25 -4.383 -1.153 -3.802 1.00 0.00 C ATOM 372 CG LEU A 25 -3.090 -1.292 -4.607 1.00 0.00 C ATOM 373 CD1 LEU A 25 -1.925 -1.631 -3.691 1.00 0.00 C ATOM 374 CD2 LEU A 25 -3.247 -2.351 -5.689 1.00 0.00 C ATOM 0 H LEU A 25 -6.488 -0.419 -2.755 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.805 -0.213 -1.958 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.544 -2.078 -3.248 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.213 -1.051 -4.501 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.880 -0.337 -5.089 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.014 -1.726 -4.281 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.799 -0.838 -2.954 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.126 -2.573 -3.180 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.318 -2.437 -6.252 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.482 -3.310 -5.228 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.055 -2.065 -6.363 1.00 0.00 H new ATOM 386 N ILE A 26 -4.577 1.706 -4.549 1.00 0.00 N ATOM 387 CA ILE A 26 -4.176 2.906 -5.273 1.00 0.00 C ATOM 388 C ILE A 26 -3.710 3.996 -4.314 1.00 0.00 C ATOM 389 O ILE A 26 -2.640 4.578 -4.491 1.00 0.00 O ATOM 390 CB ILE A 26 -5.329 3.454 -6.134 1.00 0.00 C ATOM 391 CG1 ILE A 26 -5.593 2.527 -7.322 1.00 0.00 C ATOM 392 CG2 ILE A 26 -5.008 4.862 -6.615 1.00 0.00 C ATOM 393 CD1 ILE A 26 -6.951 2.729 -7.957 1.00 0.00 C ATOM 0 H ILE A 26 -5.398 1.237 -4.932 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.350 2.621 -5.925 1.00 0.00 H new ATOM 0 HB ILE A 26 -6.231 3.496 -5.523 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.821 2.687 -8.075 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.506 1.492 -6.991 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.832 5.236 -7.222 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.865 5.516 -5.755 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.097 4.843 -7.212 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -7.069 2.038 -8.792 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.730 2.541 -7.218 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.035 3.754 -8.319 1.00 0.00 H new ATOM 405 N LYS A 27 -4.520 4.268 -3.297 1.00 0.00 N ATOM 406 CA LYS A 27 -4.191 5.286 -2.306 1.00 0.00 C ATOM 407 C LYS A 27 -2.833 5.007 -1.669 1.00 0.00 C ATOM 408 O LYS A 27 -1.993 5.900 -1.559 1.00 0.00 O ATOM 409 CB LYS A 27 -5.272 5.343 -1.224 1.00 0.00 C ATOM 410 CG LYS A 27 -5.043 6.435 -0.193 1.00 0.00 C ATOM 411 CD LYS A 27 -6.290 6.687 0.638 1.00 0.00 C ATOM 412 CE LYS A 27 -6.091 7.844 1.605 1.00 0.00 C ATOM 413 NZ LYS A 27 -7.347 8.184 2.329 1.00 0.00 N ATOM 0 H LYS A 27 -5.410 3.797 -3.137 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.143 6.249 -2.814 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.241 5.500 -1.698 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -5.318 4.379 -0.717 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -4.219 6.151 0.462 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -4.748 7.356 -0.696 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.130 6.903 -0.022 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.546 5.786 1.195 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -5.315 7.586 2.326 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -5.739 8.718 1.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -7.170 8.977 2.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -8.080 8.455 1.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.669 7.358 2.872 1.00 0.00 H new ATOM 427 N HIS A 28 -2.625 3.761 -1.253 1.00 0.00 N ATOM 428 CA HIS A 28 -1.368 3.364 -0.629 1.00 0.00 C ATOM 429 C HIS A 28 -0.182 3.726 -1.518 1.00 0.00 C ATOM 430 O HIS A 28 0.750 4.402 -1.080 1.00 0.00 O ATOM 431 CB HIS A 28 -1.368 1.862 -0.345 1.00 0.00 C ATOM 432 CG HIS A 28 0.003 1.259 -0.311 1.00 0.00 C ATOM 433 ND1 HIS A 28 0.829 1.330 0.791 1.00 0.00 N ATOM 434 CD2 HIS A 28 0.691 0.570 -1.251 1.00 0.00 C ATOM 435 CE1 HIS A 28 1.967 0.713 0.526 1.00 0.00 C ATOM 436 NE2 HIS A 28 1.908 0.242 -0.706 1.00 0.00 N ATOM 0 H HIS A 28 -3.310 3.010 -1.337 1.00 0.00 H new ATOM 0 HA HIS A 28 -1.271 3.904 0.313 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.859 1.681 0.611 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.960 1.356 -1.108 1.00 0.00 H new ATOM 0 HD2 HIS A 28 0.347 0.324 -2.245 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.803 0.611 1.202 1.00 0.00 H new ATOM 0 HE2 HIS A 28 2.647 -0.281 -1.177 1.00 0.00 H new ATOM 444 N ILE A 29 -0.224 3.273 -2.766 1.00 0.00 N ATOM 445 CA ILE A 29 0.847 3.549 -3.715 1.00 0.00 C ATOM 446 C ILE A 29 1.394 4.961 -3.531 1.00 0.00 C ATOM 447 O ILE A 29 2.598 5.154 -3.365 1.00 0.00 O ATOM 448 CB ILE A 29 0.368 3.382 -5.169 1.00 0.00 C ATOM 449 CG1 ILE A 29 0.148 1.902 -5.490 1.00 0.00 C ATOM 450 CG2 ILE A 29 1.374 3.995 -6.132 1.00 0.00 C ATOM 451 CD1 ILE A 29 -0.600 1.669 -6.783 1.00 0.00 C ATOM 0 H ILE A 29 -0.988 2.713 -3.144 1.00 0.00 H new ATOM 0 HA ILE A 29 1.638 2.826 -3.517 1.00 0.00 H new ATOM 0 HB ILE A 29 -0.582 3.904 -5.285 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.115 1.403 -5.544 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -0.404 1.439 -4.672 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.021 3.869 -7.156 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.485 5.057 -5.915 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.337 3.498 -6.017 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.720 0.598 -6.946 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.582 2.139 -6.725 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.039 2.102 -7.611 1.00 0.00 H new ATOM 463 N ARG A 30 0.500 5.944 -3.559 1.00 0.00 N ATOM 464 CA ARG A 30 0.893 7.338 -3.395 1.00 0.00 C ATOM 465 C ARG A 30 1.325 7.616 -1.958 1.00 0.00 C ATOM 466 O ARG A 30 2.140 8.502 -1.705 1.00 0.00 O ATOM 467 CB ARG A 30 -0.263 8.264 -3.779 1.00 0.00 C ATOM 468 CG ARG A 30 -0.648 8.181 -5.247 1.00 0.00 C ATOM 469 CD ARG A 30 -1.896 8.998 -5.543 1.00 0.00 C ATOM 470 NE ARG A 30 -3.079 8.445 -4.890 1.00 0.00 N ATOM 471 CZ ARG A 30 -4.202 9.130 -4.701 1.00 0.00 C ATOM 472 NH1 ARG A 30 -4.293 10.387 -5.112 1.00 0.00 N ATOM 473 NH2 ARG A 30 -5.236 8.557 -4.099 1.00 0.00 N ATOM 0 H ARG A 30 -0.501 5.801 -3.694 1.00 0.00 H new ATOM 0 HA ARG A 30 1.739 7.531 -4.054 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -1.133 8.018 -3.170 1.00 0.00 H new ATOM 0 HB3 ARG A 30 0.012 9.292 -3.542 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.177 8.540 -5.862 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.820 7.140 -5.521 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -1.745 10.025 -5.210 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -2.059 9.033 -6.620 1.00 0.00 H new ATOM 0 HE ARG A 30 -3.041 7.480 -4.561 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -3.500 10.831 -5.575 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -5.156 10.910 -4.966 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -5.169 7.590 -3.781 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -6.098 9.083 -3.954 1.00 0.00 H new ATOM 487 N ASP A 31 0.772 6.852 -1.022 1.00 0.00 N ATOM 488 CA ASP A 31 1.100 7.015 0.390 1.00 0.00 C ATOM 489 C ASP A 31 2.590 6.796 0.630 1.00 0.00 C ATOM 490 O ASP A 31 3.248 7.603 1.286 1.00 0.00 O ATOM 491 CB ASP A 31 0.285 6.040 1.240 1.00 0.00 C ATOM 492 CG ASP A 31 0.060 6.550 2.650 1.00 0.00 C ATOM 493 OD1 ASP A 31 -0.702 7.526 2.813 1.00 0.00 O ATOM 494 OD2 ASP A 31 0.646 5.974 3.591 1.00 0.00 O ATOM 0 H ASP A 31 0.095 6.114 -1.215 1.00 0.00 H new ATOM 0 HA ASP A 31 0.850 8.035 0.681 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -0.679 5.864 0.762 1.00 0.00 H new ATOM 0 HB3 ASP A 31 0.800 5.080 1.282 1.00 0.00 H new ATOM 499 N MET A 32 3.116 5.699 0.095 1.00 0.00 N ATOM 500 CA MET A 32 4.529 5.374 0.251 1.00 0.00 C ATOM 501 C MET A 32 5.269 5.517 -1.075 1.00 0.00 C ATOM 502 O MET A 32 6.331 6.137 -1.140 1.00 0.00 O ATOM 503 CB MET A 32 4.690 3.950 0.787 1.00 0.00 C ATOM 504 CG MET A 32 4.189 3.777 2.212 1.00 0.00 C ATOM 505 SD MET A 32 5.169 4.701 3.410 1.00 0.00 S ATOM 506 CE MET A 32 6.592 3.627 3.583 1.00 0.00 C ATOM 0 H MET A 32 2.585 5.020 -0.450 1.00 0.00 H new ATOM 0 HA MET A 32 4.961 6.075 0.965 1.00 0.00 H new ATOM 0 HB2 MET A 32 4.151 3.262 0.135 1.00 0.00 H new ATOM 0 HB3 MET A 32 5.743 3.671 0.744 1.00 0.00 H new ATOM 0 HG2 MET A 32 3.150 4.103 2.270 1.00 0.00 H new ATOM 0 HG3 MET A 32 4.206 2.719 2.473 1.00 0.00 H new ATOM 0 HE1 MET A 32 6.873 3.562 4.634 1.00 0.00 H new ATOM 0 HE2 MET A 32 6.344 2.632 3.212 1.00 0.00 H new ATOM 0 HE3 MET A 32 7.425 4.032 3.008 1.00 0.00 H new ATOM 516 N HIS A 33 4.703 4.940 -2.130 1.00 0.00 N ATOM 517 CA HIS A 33 5.310 5.005 -3.454 1.00 0.00 C ATOM 518 C HIS A 33 4.757 6.184 -4.249 1.00 0.00 C ATOM 519 O HIS A 33 4.206 6.008 -5.336 1.00 0.00 O ATOM 520 CB HIS A 33 5.064 3.701 -4.215 1.00 0.00 C ATOM 521 CG HIS A 33 4.964 2.499 -3.327 1.00 0.00 C ATOM 522 ND1 HIS A 33 5.868 2.229 -2.322 1.00 0.00 N ATOM 523 CD2 HIS A 33 4.058 1.494 -3.297 1.00 0.00 C ATOM 524 CE1 HIS A 33 5.523 1.108 -1.713 1.00 0.00 C ATOM 525 NE2 HIS A 33 4.427 0.643 -2.286 1.00 0.00 N ATOM 0 H HIS A 33 3.825 4.422 -2.094 1.00 0.00 H new ATOM 0 HA HIS A 33 6.383 5.147 -3.328 1.00 0.00 H new ATOM 0 HB2 HIS A 33 4.144 3.794 -4.791 1.00 0.00 H new ATOM 0 HB3 HIS A 33 5.873 3.549 -4.929 1.00 0.00 H new ATOM 0 HD1 HIS A 33 6.676 2.804 -2.085 1.00 0.00 H new ATOM 0 HD2 HIS A 33 3.203 1.383 -3.948 1.00 0.00 H new ATOM 0 HE1 HIS A 33 6.048 0.650 -0.888 1.00 0.00 H new ATOM 533 N ASP A 34 4.907 7.384 -3.699 1.00 0.00 N ATOM 534 CA ASP A 34 4.423 8.592 -4.357 1.00 0.00 C ATOM 535 C ASP A 34 5.275 8.925 -5.578 1.00 0.00 C ATOM 536 O ASP A 34 6.505 8.888 -5.536 1.00 0.00 O ATOM 537 CB ASP A 34 4.430 9.768 -3.379 1.00 0.00 C ATOM 538 CG ASP A 34 4.685 11.093 -4.069 1.00 0.00 C ATOM 539 OD1 ASP A 34 4.275 11.241 -5.239 1.00 0.00 O ATOM 540 OD2 ASP A 34 5.295 11.983 -3.439 1.00 0.00 O ATOM 0 H ASP A 34 5.360 7.546 -2.799 1.00 0.00 H new ATOM 0 HA ASP A 34 3.401 8.411 -4.689 1.00 0.00 H new ATOM 0 HB2 ASP A 34 3.473 9.810 -2.860 1.00 0.00 H new ATOM 0 HB3 ASP A 34 5.196 9.603 -2.622 1.00 0.00 H new