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= 0.0678 USER MOD Set 1.2: A 15 CYS SG : rot -50:sc= -0.44 USER MOD Set 1.3: A 19 TYR OH : rot 40:sc= 0.0784 USER MOD Set 1.4: A 28 HIS : no HD1:sc= 0.492 K(o=-4,f=-8.1!) USER MOD Set 1.5: A 33 HIS : no HD1:sc= -4.2! C(o=-4!,f=-5.1!) USER MOD Single : A 10 GLN : amide:sc= -0.976 K(o=-0.98,f=-2.5!) USER MOD Single : A 11 HIS : no HD1:sc= -0.0107 X(o=-0.011,f=-0.27) 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+ 151:sc= 0 (180deg=-0.65) 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= -2.24! K(o=-2.2!,f=-0.68) USER MOD Single : A 27 LYS NZ :NH3+ 162:sc= -0.0445 (180deg=-0.293) USER MOD Single : A 32 MET CE :methyl 151:sc= -0.187 (180deg=-0.806) USER MOD ----------------------------------------------------------------- ATOM 107 N GLN A 10 -6.127 -7.963 -5.685 1.00 0.00 N ATOM 108 CA GLN A 10 -5.080 -7.080 -6.185 1.00 0.00 C ATOM 109 C GLN A 10 -3.839 -7.153 -5.300 1.00 0.00 C ATOM 110 O GLN A 10 -3.933 -7.074 -4.074 1.00 0.00 O ATOM 111 CB GLN A 10 -5.588 -5.639 -6.254 1.00 0.00 C ATOM 112 CG GLN A 10 -6.591 -5.401 -7.370 1.00 0.00 C ATOM 113 CD GLN A 10 -5.999 -5.632 -8.746 1.00 0.00 C ATOM 114 OE1 GLN A 10 -5.702 -6.766 -9.124 1.00 0.00 O ATOM 115 NE2 GLN A 10 -5.825 -4.556 -9.505 1.00 0.00 N ATOM 0 HA GLN A 10 -4.809 -7.410 -7.188 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -6.049 -5.379 -5.301 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -4.739 -4.969 -6.391 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -7.447 -6.062 -7.231 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -6.964 -4.379 -7.306 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -6.085 -3.635 -9.152 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -5.431 -4.651 -10.441 1.00 0.00 H new ATOM 124 N HIS A 11 -2.678 -7.305 -5.929 1.00 0.00 N ATOM 125 CA HIS A 11 -1.418 -7.388 -5.198 1.00 0.00 C ATOM 126 C HIS A 11 -0.458 -6.290 -5.644 1.00 0.00 C ATOM 127 O HIS A 11 -0.032 -6.254 -6.799 1.00 0.00 O ATOM 128 CB HIS A 11 -0.774 -8.759 -5.404 1.00 0.00 C ATOM 129 CG HIS A 11 -1.746 -9.896 -5.320 1.00 0.00 C ATOM 130 ND1 HIS A 11 -1.992 -10.591 -4.155 1.00 0.00 N ATOM 131 CD2 HIS A 11 -2.536 -10.457 -6.265 1.00 0.00 C ATOM 132 CE1 HIS A 11 -2.890 -11.532 -4.387 1.00 0.00 C ATOM 133 NE2 HIS A 11 -3.237 -11.471 -5.660 1.00 0.00 N ATOM 0 H HIS A 11 -2.583 -7.373 -6.942 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.632 -7.251 -4.138 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -0.287 -8.780 -6.379 1.00 0.00 H new ATOM 0 HB3 HIS A 11 0.005 -8.902 -4.655 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -2.603 -10.162 -7.302 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -3.275 -12.232 -3.660 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -3.916 -12.079 -6.119 1.00 0.00 H new ATOM 141 N CYS A 12 -0.122 -5.394 -4.722 1.00 0.00 N ATOM 142 CA CYS A 12 0.787 -4.294 -5.019 1.00 0.00 C ATOM 143 C CYS A 12 2.028 -4.796 -5.752 1.00 0.00 C ATOM 144 O CYS A 12 2.734 -5.679 -5.265 1.00 0.00 O ATOM 145 CB CYS A 12 1.197 -3.580 -3.729 1.00 0.00 C ATOM 146 SG CYS A 12 1.883 -1.913 -3.988 1.00 0.00 S ATOM 0 H CYS A 12 -0.466 -5.408 -3.762 1.00 0.00 H new ATOM 0 HA CYS A 12 0.265 -3.589 -5.666 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.328 -3.506 -3.075 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.936 -4.189 -3.209 1.00 0.00 H new ATOM 0 HG CYS A 12 1.041 -1.024 -3.550 1.00 0.00 H new ATOM 151 N ARG A 13 2.287 -4.226 -6.924 1.00 0.00 N ATOM 152 CA ARG A 13 3.441 -4.616 -7.725 1.00 0.00 C ATOM 153 C ARG A 13 4.688 -3.851 -7.290 1.00 0.00 C ATOM 154 O ARG A 13 5.636 -3.699 -8.060 1.00 0.00 O ATOM 155 CB ARG A 13 3.168 -4.365 -9.209 1.00 0.00 C ATOM 156 CG ARG A 13 3.984 -5.250 -10.137 1.00 0.00 C ATOM 157 CD ARG A 13 3.521 -5.121 -11.579 1.00 0.00 C ATOM 158 NE ARG A 13 4.451 -5.753 -12.511 1.00 0.00 N ATOM 159 CZ ARG A 13 5.532 -5.150 -12.993 1.00 0.00 C ATOM 160 NH1 ARG A 13 5.817 -3.906 -12.633 1.00 0.00 N ATOM 161 NH2 ARG A 13 6.330 -5.791 -13.837 1.00 0.00 N ATOM 0 H ARG A 13 1.713 -3.492 -7.340 1.00 0.00 H new ATOM 0 HA ARG A 13 3.616 -5.681 -7.570 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.108 -4.525 -9.407 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.380 -3.321 -9.437 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.038 -4.979 -10.066 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.900 -6.289 -9.818 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.536 -5.576 -11.686 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.414 -4.066 -11.833 1.00 0.00 H new ATOM 0 HE ARG A 13 4.260 -6.710 -12.808 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.206 -3.410 -11.985 1.00 0.00 H new ATOM 0 HH12 ARG A 13 6.648 -3.445 -13.004 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.114 -6.748 -14.116 1.00 0.00 H new ATOM 0 HH22 ARG A 13 7.160 -5.327 -14.206 1.00 0.00 H new ATOM 175 N PHE A 14 4.679 -3.371 -6.050 1.00 0.00 N ATOM 176 CA PHE A 14 5.808 -2.621 -5.513 1.00 0.00 C ATOM 177 C PHE A 14 6.331 -3.267 -4.234 1.00 0.00 C ATOM 178 O PHE A 14 7.530 -3.509 -4.092 1.00 0.00 O ATOM 179 CB PHE A 14 5.399 -1.173 -5.236 1.00 0.00 C ATOM 180 CG PHE A 14 5.378 -0.310 -6.465 1.00 0.00 C ATOM 181 CD1 PHE A 14 6.555 0.013 -7.121 1.00 0.00 C ATOM 182 CD2 PHE A 14 4.181 0.178 -6.965 1.00 0.00 C ATOM 183 CE1 PHE A 14 6.538 0.808 -8.252 1.00 0.00 C ATOM 184 CE2 PHE A 14 4.158 0.972 -8.095 1.00 0.00 C ATOM 185 CZ PHE A 14 5.339 1.287 -8.740 1.00 0.00 C ATOM 0 H PHE A 14 3.903 -3.488 -5.399 1.00 0.00 H new ATOM 0 HA PHE A 14 6.605 -2.631 -6.256 1.00 0.00 H new ATOM 0 HB2 PHE A 14 4.409 -1.165 -4.779 1.00 0.00 H new ATOM 0 HB3 PHE A 14 6.089 -0.742 -4.511 1.00 0.00 H new ATOM 0 HD1 PHE A 14 7.496 -0.360 -6.745 1.00 0.00 H new ATOM 0 HD2 PHE A 14 3.255 -0.065 -6.465 1.00 0.00 H new ATOM 0 HE1 PHE A 14 7.462 1.054 -8.753 1.00 0.00 H new ATOM 0 HE2 PHE A 14 3.218 1.346 -8.474 1.00 0.00 H new ATOM 0 HZ PHE A 14 5.324 1.907 -9.624 1.00 0.00 H new ATOM 195 N CYS A 15 5.423 -3.544 -3.303 1.00 0.00 N ATOM 196 CA CYS A 15 5.791 -4.161 -2.035 1.00 0.00 C ATOM 197 C CYS A 15 5.257 -5.587 -1.949 1.00 0.00 C ATOM 198 O CYS A 15 5.535 -6.310 -0.992 1.00 0.00 O ATOM 199 CB CYS A 15 5.255 -3.332 -0.866 1.00 0.00 C ATOM 200 SG CYS A 15 3.447 -3.105 -0.883 1.00 0.00 S ATOM 0 H CYS A 15 4.427 -3.350 -3.404 1.00 0.00 H new ATOM 0 HA CYS A 15 6.879 -4.195 -1.978 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.541 -3.814 0.069 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.734 -2.353 -0.879 1.00 0.00 H new ATOM 0 HG CYS A 15 3.074 -2.681 -2.054 1.00 0.00 H new ATOM 205 N LYS A 16 4.488 -5.987 -2.956 1.00 0.00 N ATOM 206 CA LYS A 16 3.914 -7.327 -2.997 1.00 0.00 C ATOM 207 C LYS A 16 2.974 -7.552 -1.817 1.00 0.00 C ATOM 208 O LYS A 16 3.075 -8.557 -1.112 1.00 0.00 O ATOM 209 CB LYS A 16 5.025 -8.379 -2.986 1.00 0.00 C ATOM 210 CG LYS A 16 5.807 -8.452 -4.286 1.00 0.00 C ATOM 211 CD LYS A 16 5.092 -9.306 -5.320 1.00 0.00 C ATOM 212 CE LYS A 16 5.801 -9.263 -6.665 1.00 0.00 C ATOM 213 NZ LYS A 16 6.963 -10.193 -6.709 1.00 0.00 N ATOM 0 H LYS A 16 4.248 -5.401 -3.756 1.00 0.00 H new ATOM 0 HA LYS A 16 3.340 -7.422 -3.919 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.713 -8.160 -2.170 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.587 -9.356 -2.780 1.00 0.00 H new ATOM 0 HG2 LYS A 16 5.953 -7.447 -4.681 1.00 0.00 H new ATOM 0 HG3 LYS A 16 6.797 -8.865 -4.093 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.039 -10.336 -4.968 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.067 -8.956 -5.437 1.00 0.00 H new ATOM 0 HE2 LYS A 16 5.097 -9.524 -7.455 1.00 0.00 H new ATOM 0 HE3 LYS A 16 6.141 -8.247 -6.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 7.419 -10.134 -7.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 7.647 -9.929 -5.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 6.635 -11.166 -6.545 1.00 0.00 H new ATOM 227 N LYS A 17 2.057 -6.613 -1.609 1.00 0.00 N ATOM 228 CA LYS A 17 1.096 -6.710 -0.517 1.00 0.00 C ATOM 229 C LYS A 17 -0.267 -7.163 -1.030 1.00 0.00 C ATOM 230 O LYS A 17 -0.465 -7.327 -2.234 1.00 0.00 O ATOM 231 CB LYS A 17 0.963 -5.361 0.194 1.00 0.00 C ATOM 232 CG LYS A 17 1.945 -5.177 1.338 1.00 0.00 C ATOM 233 CD LYS A 17 1.492 -4.083 2.291 1.00 0.00 C ATOM 234 CE LYS A 17 0.537 -4.622 3.344 1.00 0.00 C ATOM 235 NZ LYS A 17 0.327 -3.649 4.452 1.00 0.00 N ATOM 0 H LYS A 17 1.959 -5.776 -2.183 1.00 0.00 H new ATOM 0 HA LYS A 17 1.463 -7.453 0.192 1.00 0.00 H new ATOM 0 HB2 LYS A 17 1.110 -4.561 -0.532 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.052 -5.261 0.578 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.050 -6.115 1.883 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.928 -4.929 0.938 1.00 0.00 H new ATOM 0 HD2 LYS A 17 2.361 -3.641 2.778 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.003 -3.288 1.728 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -0.421 -4.856 2.880 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.931 -5.554 3.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -0.330 -4.054 5.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.237 -3.445 4.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -0.073 -2.768 4.070 1.00 0.00 H new ATOM 249 N LYS A 18 -1.204 -7.361 -0.110 1.00 0.00 N ATOM 250 CA LYS A 18 -2.550 -7.792 -0.469 1.00 0.00 C ATOM 251 C LYS A 18 -3.581 -6.735 -0.085 1.00 0.00 C ATOM 252 O LYS A 18 -3.588 -6.241 1.043 1.00 0.00 O ATOM 253 CB LYS A 18 -2.884 -9.118 0.219 1.00 0.00 C ATOM 254 CG LYS A 18 -2.027 -10.280 -0.252 1.00 0.00 C ATOM 255 CD LYS A 18 -2.381 -11.565 0.478 1.00 0.00 C ATOM 256 CE LYS A 18 -1.553 -11.733 1.743 1.00 0.00 C ATOM 257 NZ LYS A 18 -2.217 -11.119 2.926 1.00 0.00 N ATOM 0 H LYS A 18 -1.056 -7.230 0.891 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.583 -7.931 -1.550 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.761 -9.000 1.296 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.933 -9.356 0.042 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.161 -10.421 -1.325 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.975 -10.046 -0.090 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.441 -11.560 0.733 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.216 -12.417 -0.182 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.387 -12.794 1.930 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.573 -11.277 1.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.936 -11.631 3.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.930 -10.123 3.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.249 -11.174 2.812 1.00 0.00 H new ATOM 271 N TYR A 19 -4.450 -6.392 -1.030 1.00 0.00 N ATOM 272 CA TYR A 19 -5.484 -5.392 -0.791 1.00 0.00 C ATOM 273 C TYR A 19 -6.809 -5.820 -1.414 1.00 0.00 C ATOM 274 O TYR A 19 -6.950 -5.854 -2.637 1.00 0.00 O ATOM 275 CB TYR A 19 -5.054 -4.038 -1.357 1.00 0.00 C ATOM 276 CG TYR A 19 -4.179 -3.239 -0.418 1.00 0.00 C ATOM 277 CD1 TYR A 19 -2.819 -3.502 -0.311 1.00 0.00 C ATOM 278 CD2 TYR A 19 -4.713 -2.220 0.362 1.00 0.00 C ATOM 279 CE1 TYR A 19 -2.017 -2.775 0.547 1.00 0.00 C ATOM 280 CE2 TYR A 19 -3.917 -1.487 1.221 1.00 0.00 C ATOM 281 CZ TYR A 19 -2.570 -1.768 1.310 1.00 0.00 C ATOM 282 OH TYR A 19 -1.774 -1.041 2.164 1.00 0.00 O ATOM 0 H TYR A 19 -4.459 -6.792 -1.968 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.623 -5.299 0.286 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.517 -4.199 -2.292 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -5.943 -3.455 -1.596 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.382 -4.288 -0.909 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.768 -1.998 0.295 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.962 -2.994 0.620 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.348 -0.698 1.820 1.00 0.00 H new ATOM 0 HH TYR A 19 -0.912 -0.860 1.734 1.00 0.00 H new ATOM 292 N SER A 20 -7.778 -6.145 -0.564 1.00 0.00 N ATOM 293 CA SER A 20 -9.092 -6.573 -1.030 1.00 0.00 C ATOM 294 C SER A 20 -9.593 -5.666 -2.149 1.00 0.00 C ATOM 295 O SER A 20 -9.768 -6.104 -3.287 1.00 0.00 O ATOM 296 CB SER A 20 -10.091 -6.574 0.128 1.00 0.00 C ATOM 297 OG SER A 20 -10.110 -7.829 0.785 1.00 0.00 O ATOM 0 H SER A 20 -7.678 -6.120 0.451 1.00 0.00 H new ATOM 0 HA SER A 20 -9.000 -7.586 -1.421 1.00 0.00 H new ATOM 0 HB2 SER A 20 -9.828 -5.792 0.840 1.00 0.00 H new ATOM 0 HB3 SER A 20 -11.088 -6.342 -0.247 1.00 0.00 H new ATOM 0 HG SER A 20 -10.755 -7.803 1.522 1.00 0.00 H new ATOM 303 N ASP A 21 -9.824 -4.400 -1.818 1.00 0.00 N ATOM 304 CA ASP A 21 -10.305 -3.430 -2.795 1.00 0.00 C ATOM 305 C ASP A 21 -9.148 -2.615 -3.366 1.00 0.00 C ATOM 306 O ASP A 21 -8.278 -2.151 -2.629 1.00 0.00 O ATOM 307 CB ASP A 21 -11.334 -2.497 -2.154 1.00 0.00 C ATOM 308 CG ASP A 21 -12.672 -3.176 -1.934 1.00 0.00 C ATOM 309 OD1 ASP A 21 -13.496 -3.182 -2.873 1.00 0.00 O ATOM 310 OD2 ASP A 21 -12.895 -3.701 -0.824 1.00 0.00 O ATOM 0 H ASP A 21 -9.686 -4.022 -0.881 1.00 0.00 H new ATOM 0 HA ASP A 21 -10.779 -3.976 -3.611 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -10.950 -2.139 -1.199 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -11.473 -1.623 -2.790 1.00 0.00 H new ATOM 315 N VAL A 22 -9.145 -2.446 -4.685 1.00 0.00 N ATOM 316 CA VAL A 22 -8.096 -1.688 -5.356 1.00 0.00 C ATOM 317 C VAL A 22 -8.066 -0.243 -4.870 1.00 0.00 C ATOM 318 O VAL A 22 -6.998 0.325 -4.641 1.00 0.00 O ATOM 319 CB VAL A 22 -8.284 -1.700 -6.884 1.00 0.00 C ATOM 320 CG1 VAL A 22 -9.356 -0.703 -7.299 1.00 0.00 C ATOM 321 CG2 VAL A 22 -6.967 -1.403 -7.585 1.00 0.00 C ATOM 0 H VAL A 22 -9.857 -2.824 -5.310 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.150 -2.171 -5.110 1.00 0.00 H new ATOM 0 HB VAL A 22 -8.613 -2.695 -7.184 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -9.474 -0.726 -8.382 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -10.301 -0.967 -6.825 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -9.061 0.299 -6.987 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.118 -1.416 -8.664 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -6.606 -0.421 -7.281 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.231 -2.160 -7.313 1.00 0.00 H new ATOM 331 N LYS A 23 -9.246 0.347 -4.714 1.00 0.00 N ATOM 332 CA LYS A 23 -9.357 1.726 -4.254 1.00 0.00 C ATOM 333 C LYS A 23 -8.320 2.025 -3.176 1.00 0.00 C ATOM 334 O LYS A 23 -7.626 3.039 -3.234 1.00 0.00 O ATOM 335 CB LYS A 23 -10.763 1.993 -3.712 1.00 0.00 C ATOM 336 CG LYS A 23 -11.864 1.746 -4.728 1.00 0.00 C ATOM 337 CD LYS A 23 -13.156 1.310 -4.057 1.00 0.00 C ATOM 338 CE LYS A 23 -13.951 2.504 -3.551 1.00 0.00 C ATOM 339 NZ LYS A 23 -14.837 2.137 -2.411 1.00 0.00 N ATOM 0 H LYS A 23 -10.140 -0.109 -4.900 1.00 0.00 H new ATOM 0 HA LYS A 23 -9.171 2.382 -5.104 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.934 1.359 -2.842 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -10.821 3.026 -3.370 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -12.040 2.655 -5.303 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -11.543 0.980 -5.434 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -13.761 0.742 -4.764 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -12.928 0.644 -3.225 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -13.265 3.291 -3.239 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -14.554 2.910 -4.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -15.362 2.977 -2.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -15.509 1.404 -2.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -14.260 1.773 -1.626 1.00 0.00 H new ATOM 353 N ASN A 24 -8.220 1.136 -2.194 1.00 0.00 N ATOM 354 CA ASN A 24 -7.267 1.304 -1.103 1.00 0.00 C ATOM 355 C ASN A 24 -5.833 1.196 -1.613 1.00 0.00 C ATOM 356 O ASN A 24 -4.951 1.941 -1.183 1.00 0.00 O ATOM 357 CB ASN A 24 -7.514 0.257 -0.016 1.00 0.00 C ATOM 358 CG ASN A 24 -8.937 0.291 0.507 1.00 0.00 C ATOM 359 OD1 ASN A 24 -9.231 0.960 1.498 1.00 0.00 O ATOM 360 ND2 ASN A 24 -9.829 -0.433 -0.159 1.00 0.00 N ATOM 0 H ASN A 24 -8.788 0.291 -2.131 1.00 0.00 H new ATOM 0 HA ASN A 24 -7.410 2.298 -0.679 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -7.300 -0.734 -0.415 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.822 0.424 0.810 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -10.802 -0.450 0.146 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -9.541 -0.972 -0.975 1.00 0.00 H new ATOM 367 N LEU A 25 -5.606 0.265 -2.532 1.00 0.00 N ATOM 368 CA LEU A 25 -4.279 0.059 -3.102 1.00 0.00 C ATOM 369 C LEU A 25 -3.686 1.376 -3.591 1.00 0.00 C ATOM 370 O LEU A 25 -2.640 1.813 -3.111 1.00 0.00 O ATOM 371 CB LEU A 25 -4.348 -0.942 -4.257 1.00 0.00 C ATOM 372 CG LEU A 25 -3.018 -1.284 -4.929 1.00 0.00 C ATOM 373 CD1 LEU A 25 -2.076 -1.952 -3.939 1.00 0.00 C ATOM 374 CD2 LEU A 25 -3.246 -2.179 -6.138 1.00 0.00 C ATOM 0 H LEU A 25 -6.324 -0.360 -2.899 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.633 -0.341 -2.320 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.792 -1.865 -3.885 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.024 -0.546 -5.015 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.556 -0.357 -5.270 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.135 -2.188 -4.435 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.887 -1.277 -3.104 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.530 -2.870 -3.567 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.289 -2.412 -6.604 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.730 -3.103 -5.821 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -3.883 -1.664 -6.857 1.00 0.00 H new ATOM 386 N ILE A 26 -4.362 2.005 -4.546 1.00 0.00 N ATOM 387 CA ILE A 26 -3.904 3.274 -5.097 1.00 0.00 C ATOM 388 C ILE A 26 -3.418 4.209 -3.995 1.00 0.00 C ATOM 389 O ILE A 26 -2.254 4.610 -3.973 1.00 0.00 O ATOM 390 CB ILE A 26 -5.018 3.976 -5.896 1.00 0.00 C ATOM 391 CG1 ILE A 26 -5.226 3.281 -7.243 1.00 0.00 C ATOM 392 CG2 ILE A 26 -4.678 5.445 -6.100 1.00 0.00 C ATOM 393 CD1 ILE A 26 -6.253 2.171 -7.197 1.00 0.00 C ATOM 0 H ILE A 26 -5.229 1.656 -4.954 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.076 3.046 -5.768 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.946 3.913 -5.328 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -5.535 4.021 -7.981 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.275 2.871 -7.582 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.475 5.928 -6.666 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.575 5.933 -5.131 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.740 5.529 -6.650 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -6.349 1.723 -8.186 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -5.935 1.411 -6.483 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.216 2.579 -6.888 1.00 0.00 H new ATOM 405 N LYS A 27 -4.317 4.551 -3.078 1.00 0.00 N ATOM 406 CA LYS A 27 -3.980 5.436 -1.969 1.00 0.00 C ATOM 407 C LYS A 27 -2.705 4.974 -1.272 1.00 0.00 C ATOM 408 O LYS A 27 -1.876 5.790 -0.868 1.00 0.00 O ATOM 409 CB LYS A 27 -5.133 5.488 -0.964 1.00 0.00 C ATOM 410 CG LYS A 27 -6.325 6.296 -1.447 1.00 0.00 C ATOM 411 CD LYS A 27 -7.466 6.262 -0.444 1.00 0.00 C ATOM 412 CE LYS A 27 -7.138 7.074 0.800 1.00 0.00 C ATOM 413 NZ LYS A 27 -7.012 8.527 0.497 1.00 0.00 N ATOM 0 H LYS A 27 -5.285 4.229 -3.081 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.811 6.435 -2.372 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -5.459 4.471 -0.745 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -4.770 5.915 -0.029 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -6.020 7.329 -1.618 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -6.669 5.903 -2.404 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -8.371 6.654 -0.908 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.674 5.230 -0.162 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -7.918 6.925 1.547 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.207 6.712 1.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -7.093 9.074 1.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -6.087 8.711 0.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.768 8.812 -0.158 1.00 0.00 H new ATOM 427 N HIS A 28 -2.553 3.660 -1.135 1.00 0.00 N ATOM 428 CA HIS A 28 -1.376 3.090 -0.489 1.00 0.00 C ATOM 429 C HIS A 28 -0.127 3.320 -1.333 1.00 0.00 C ATOM 430 O HIS A 28 0.963 3.534 -0.801 1.00 0.00 O ATOM 431 CB HIS A 28 -1.575 1.593 -0.249 1.00 0.00 C ATOM 432 CG HIS A 28 -0.295 0.817 -0.211 1.00 0.00 C ATOM 433 ND1 HIS A 28 0.545 0.804 0.882 1.00 0.00 N ATOM 434 CD2 HIS A 28 0.287 0.022 -1.140 1.00 0.00 C ATOM 435 CE1 HIS A 28 1.589 0.037 0.623 1.00 0.00 C ATOM 436 NE2 HIS A 28 1.456 -0.450 -0.597 1.00 0.00 N ATOM 0 H HIS A 28 -3.230 2.971 -1.463 1.00 0.00 H new ATOM 0 HA HIS A 28 -1.241 3.590 0.470 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.104 1.452 0.694 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.212 1.189 -1.036 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -0.097 -0.199 -2.125 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.412 -0.158 1.295 1.00 0.00 H new ATOM 0 HE2 HIS A 28 2.115 -1.075 -1.061 1.00 0.00 H new ATOM 444 N ILE A 29 -0.292 3.274 -2.651 1.00 0.00 N ATOM 445 CA ILE A 29 0.822 3.477 -3.568 1.00 0.00 C ATOM 446 C ILE A 29 1.216 4.949 -3.636 1.00 0.00 C ATOM 447 O ILE A 29 2.399 5.287 -3.628 1.00 0.00 O ATOM 448 CB ILE A 29 0.482 2.982 -4.986 1.00 0.00 C ATOM 449 CG1 ILE A 29 0.176 1.483 -4.967 1.00 0.00 C ATOM 450 CG2 ILE A 29 1.627 3.283 -5.941 1.00 0.00 C ATOM 451 CD1 ILE A 29 -0.515 0.991 -6.219 1.00 0.00 C ATOM 0 H ILE A 29 -1.187 3.098 -3.107 1.00 0.00 H new ATOM 0 HA ILE A 29 1.659 2.896 -3.181 1.00 0.00 H new ATOM 0 HB ILE A 29 -0.405 3.510 -5.336 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.107 0.932 -4.836 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -0.451 1.259 -4.104 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.371 2.927 -6.939 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.801 4.359 -5.973 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.530 2.779 -5.596 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.701 -0.080 -6.135 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.463 1.515 -6.341 1.00 0.00 H new ATOM 0 HD13 ILE A 29 0.120 1.183 -7.084 1.00 0.00 H new ATOM 463 N ARG A 30 0.215 5.821 -3.702 1.00 0.00 N ATOM 464 CA ARG A 30 0.456 7.257 -3.771 1.00 0.00 C ATOM 465 C ARG A 30 0.930 7.794 -2.424 1.00 0.00 C ATOM 466 O ARG A 30 1.505 8.880 -2.344 1.00 0.00 O ATOM 467 CB ARG A 30 -0.815 7.989 -4.205 1.00 0.00 C ATOM 468 CG ARG A 30 -2.015 7.705 -3.317 1.00 0.00 C ATOM 469 CD ARG A 30 -2.114 8.707 -2.177 1.00 0.00 C ATOM 470 NE ARG A 30 -2.148 10.085 -2.660 1.00 0.00 N ATOM 471 CZ ARG A 30 -3.259 10.699 -3.052 1.00 0.00 C ATOM 472 NH1 ARG A 30 -4.421 10.060 -3.017 1.00 0.00 N ATOM 473 NH2 ARG A 30 -3.209 11.954 -3.479 1.00 0.00 N ATOM 0 H ARG A 30 -0.770 5.558 -3.709 1.00 0.00 H new ATOM 0 HA ARG A 30 1.239 7.433 -4.509 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -0.623 9.062 -4.209 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.056 7.704 -5.229 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.927 7.740 -3.913 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.938 6.696 -2.911 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.013 8.505 -1.594 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -1.264 8.579 -1.507 1.00 0.00 H new ATOM 0 HE ARG A 30 -1.271 10.604 -2.698 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -4.463 9.095 -2.689 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -5.273 10.533 -3.318 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.317 12.448 -3.507 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -4.062 12.425 -3.780 1.00 0.00 H new ATOM 487 N ASP A 31 0.685 7.027 -1.367 1.00 0.00 N ATOM 488 CA ASP A 31 1.087 7.425 -0.023 1.00 0.00 C ATOM 489 C ASP A 31 2.436 6.814 0.344 1.00 0.00 C ATOM 490 O ASP A 31 3.316 7.497 0.866 1.00 0.00 O ATOM 491 CB ASP A 31 0.027 7.001 0.995 1.00 0.00 C ATOM 492 CG ASP A 31 0.185 7.712 2.325 1.00 0.00 C ATOM 493 OD1 ASP A 31 1.339 7.899 2.765 1.00 0.00 O ATOM 494 OD2 ASP A 31 -0.845 8.083 2.925 1.00 0.00 O ATOM 0 H ASP A 31 0.210 6.126 -1.415 1.00 0.00 H new ATOM 0 HA ASP A 31 1.183 8.511 -0.005 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -0.964 7.208 0.591 1.00 0.00 H new ATOM 0 HB3 ASP A 31 0.089 5.924 1.152 1.00 0.00 H new ATOM 499 N MET A 32 2.590 5.523 0.067 1.00 0.00 N ATOM 500 CA MET A 32 3.832 4.821 0.368 1.00 0.00 C ATOM 501 C MET A 32 4.758 4.810 -0.844 1.00 0.00 C ATOM 502 O MET A 32 5.960 5.048 -0.722 1.00 0.00 O ATOM 503 CB MET A 32 3.538 3.387 0.813 1.00 0.00 C ATOM 504 CG MET A 32 2.879 3.298 2.180 1.00 0.00 C ATOM 505 SD MET A 32 3.281 1.769 3.046 1.00 0.00 S ATOM 506 CE MET A 32 5.037 1.988 3.323 1.00 0.00 C ATOM 0 H MET A 32 1.871 4.943 -0.365 1.00 0.00 H new ATOM 0 HA MET A 32 4.331 5.350 1.180 1.00 0.00 H new ATOM 0 HB2 MET A 32 2.891 2.912 0.075 1.00 0.00 H new ATOM 0 HB3 MET A 32 4.470 2.822 0.831 1.00 0.00 H new ATOM 0 HG2 MET A 32 3.193 4.148 2.786 1.00 0.00 H new ATOM 0 HG3 MET A 32 1.798 3.372 2.063 1.00 0.00 H new ATOM 0 HE1 MET A 32 5.332 1.456 4.228 1.00 0.00 H new ATOM 0 HE2 MET A 32 5.592 1.592 2.472 1.00 0.00 H new ATOM 0 HE3 MET A 32 5.258 3.049 3.438 1.00 0.00 H new ATOM 516 N HIS A 33 4.191 4.531 -2.014 1.00 0.00 N ATOM 517 CA HIS A 33 4.966 4.489 -3.248 1.00 0.00 C ATOM 518 C HIS A 33 4.866 5.814 -3.998 1.00 0.00 C ATOM 519 O HIS A 33 4.407 5.859 -5.140 1.00 0.00 O ATOM 520 CB HIS A 33 4.482 3.347 -4.141 1.00 0.00 C ATOM 521 CG HIS A 33 4.585 1.998 -3.497 1.00 0.00 C ATOM 522 ND1 HIS A 33 5.765 1.492 -2.995 1.00 0.00 N ATOM 523 CD2 HIS A 33 3.645 1.051 -3.272 1.00 0.00 C ATOM 524 CE1 HIS A 33 5.547 0.290 -2.491 1.00 0.00 C ATOM 525 NE2 HIS A 33 4.268 -0.001 -2.646 1.00 0.00 N ATOM 0 H HIS A 33 3.198 4.331 -2.133 1.00 0.00 H new ATOM 0 HA HIS A 33 6.010 4.318 -2.986 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.444 3.529 -4.419 1.00 0.00 H new ATOM 0 HB3 HIS A 33 5.064 3.346 -5.063 1.00 0.00 H new ATOM 0 HD2 HIS A 33 2.599 1.111 -3.536 1.00 0.00 H new ATOM 0 HE1 HIS A 33 6.288 -0.346 -2.031 1.00 0.00 H new ATOM 0 HE2 HIS A 33 3.816 -0.866 -2.349 1.00 0.00 H new ATOM 533 N ASP A 34 5.297 6.890 -3.349 1.00 0.00 N ATOM 534 CA ASP A 34 5.255 8.216 -3.955 1.00 0.00 C ATOM 535 C ASP A 34 6.657 8.686 -4.331 1.00 0.00 C ATOM 536 O ASP A 34 7.298 9.448 -3.608 1.00 0.00 O ATOM 537 CB ASP A 34 4.609 9.218 -2.996 1.00 0.00 C ATOM 538 CG ASP A 34 5.077 10.639 -3.242 1.00 0.00 C ATOM 539 OD1 ASP A 34 4.818 11.166 -4.343 1.00 0.00 O ATOM 540 OD2 ASP A 34 5.702 11.223 -2.332 1.00 0.00 O ATOM 0 H ASP A 34 5.679 6.870 -2.404 1.00 0.00 H new ATOM 0 HA ASP A 34 4.655 8.155 -4.863 1.00 0.00 H new ATOM 0 HB2 ASP A 34 3.525 9.172 -3.103 1.00 0.00 H new ATOM 0 HB3 ASP A 34 4.840 8.935 -1.969 1.00 0.00 H new