USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 205 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 15 CYS SG : rot 67:sc= -0.287 USER MOD Set 1.2: A 18 CYS SG : rot -109:sc= -0.689 USER MOD Set 1.3: A 20 LYS NZ :NH3+ -121:sc= -0.356 (180deg=-1.89!) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -2.37 K(o=-3.3,f=-4.1) USER MOD Set 1.5: A 32 GLN : amide:sc= 0.21 X(o=-3.3,f=-3.5) USER MOD Set 1.6: A 35 HIS : no HE2:sc= 0.162 K(o=-3.3,f=-12!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.561 K(o=-0.56,f=-1.7) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc=-0.00631 X(o=-0.0063,f=-0.0067) USER MOD Single : A 25 SER OG : rot 180:sc= -0.208 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 74:sc= 0.208 USER MOD ----------------------------------------------------------------- ATOM 127 N LEU A 12 -2.497 -8.371 -6.105 1.00 0.00 N ATOM 128 CA LEU A 12 -2.904 -7.518 -7.216 1.00 0.00 C ATOM 129 C LEU A 12 -1.961 -6.328 -7.362 1.00 0.00 C ATOM 130 O LEU A 12 -1.730 -5.837 -8.467 1.00 0.00 O ATOM 131 CB LEU A 12 -4.337 -7.026 -7.008 1.00 0.00 C ATOM 132 CG LEU A 12 -4.838 -7.008 -5.564 1.00 0.00 C ATOM 133 CD1 LEU A 12 -4.889 -8.419 -4.999 1.00 0.00 C ATOM 134 CD2 LEU A 12 -3.952 -6.119 -4.703 1.00 0.00 C ATOM 0 HA LEU A 12 -2.859 -8.108 -8.131 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.415 -6.016 -7.411 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.005 -7.656 -7.595 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.848 -6.598 -5.555 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.248 -8.386 -3.970 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.565 -9.027 -5.600 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.891 -8.856 -5.021 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.324 -6.118 -3.678 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.931 -6.499 -4.718 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.966 -5.102 -5.095 1.00 0.00 H new ATOM 146 N PHE A 13 -1.417 -5.869 -6.240 1.00 0.00 N ATOM 147 CA PHE A 13 -0.498 -4.737 -6.242 1.00 0.00 C ATOM 148 C PHE A 13 0.723 -5.025 -5.373 1.00 0.00 C ATOM 149 O PHE A 13 0.596 -5.469 -4.232 1.00 0.00 O ATOM 150 CB PHE A 13 -1.207 -3.476 -5.744 1.00 0.00 C ATOM 151 CG PHE A 13 -2.629 -3.362 -6.214 1.00 0.00 C ATOM 152 CD1 PHE A 13 -2.941 -3.500 -7.557 1.00 0.00 C ATOM 153 CD2 PHE A 13 -3.653 -3.118 -5.314 1.00 0.00 C ATOM 154 CE1 PHE A 13 -4.249 -3.395 -7.993 1.00 0.00 C ATOM 155 CE2 PHE A 13 -4.962 -3.012 -5.743 1.00 0.00 C ATOM 156 CZ PHE A 13 -5.261 -3.152 -7.085 1.00 0.00 C ATOM 0 H PHE A 13 -1.597 -6.264 -5.317 1.00 0.00 H new ATOM 0 HA PHE A 13 -0.162 -4.576 -7.266 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -1.191 -3.466 -4.654 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.651 -2.600 -6.079 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -2.154 -3.692 -8.271 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.425 -3.009 -4.264 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -4.479 -3.503 -9.043 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.751 -2.820 -5.031 1.00 0.00 H new ATOM 0 HZ PHE A 13 -6.284 -3.072 -7.423 1.00 0.00 H new ATOM 166 N LYS A 14 1.906 -4.770 -5.922 1.00 0.00 N ATOM 167 CA LYS A 14 3.150 -5.001 -5.199 1.00 0.00 C ATOM 168 C LYS A 14 4.123 -3.844 -5.407 1.00 0.00 C ATOM 169 O LYS A 14 4.312 -3.374 -6.529 1.00 0.00 O ATOM 170 CB LYS A 14 3.795 -6.312 -5.656 1.00 0.00 C ATOM 171 CG LYS A 14 5.312 -6.299 -5.589 1.00 0.00 C ATOM 172 CD LYS A 14 5.875 -7.703 -5.444 1.00 0.00 C ATOM 173 CE LYS A 14 7.369 -7.677 -5.159 1.00 0.00 C ATOM 174 NZ LYS A 14 8.172 -7.640 -6.413 1.00 0.00 N ATOM 0 H LYS A 14 2.029 -4.403 -6.866 1.00 0.00 H new ATOM 0 HA LYS A 14 2.916 -5.070 -4.137 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.419 -7.127 -5.037 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.487 -6.521 -6.680 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.713 -5.836 -6.491 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.635 -5.688 -4.746 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.358 -8.222 -4.637 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.687 -8.268 -6.357 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.607 -6.806 -4.549 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.643 -8.557 -4.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 9.185 -7.623 -6.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.964 -8.484 -6.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 7.929 -6.787 -6.956 1.00 0.00 H new ATOM 188 N CYS A 15 4.739 -3.392 -4.320 1.00 0.00 N ATOM 189 CA CYS A 15 5.693 -2.291 -4.383 1.00 0.00 C ATOM 190 C CYS A 15 7.075 -2.792 -4.794 1.00 0.00 C ATOM 191 O CYS A 15 7.655 -3.653 -4.133 1.00 0.00 O ATOM 192 CB CYS A 15 5.776 -1.582 -3.030 1.00 0.00 C ATOM 193 SG CYS A 15 6.850 -0.111 -3.026 1.00 0.00 S ATOM 0 H CYS A 15 4.595 -3.771 -3.384 1.00 0.00 H new ATOM 0 HA CYS A 15 5.344 -1.583 -5.135 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.772 -1.287 -2.725 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.142 -2.288 -2.284 1.00 0.00 H new ATOM 0 HG CYS A 15 6.319 0.816 -3.767 1.00 0.00 H new ATOM 198 N ASN A 16 7.595 -2.246 -5.888 1.00 0.00 N ATOM 199 CA ASN A 16 8.909 -2.638 -6.387 1.00 0.00 C ATOM 200 C ASN A 16 10.014 -1.867 -5.671 1.00 0.00 C ATOM 201 O ASN A 16 11.046 -1.551 -6.262 1.00 0.00 O ATOM 202 CB ASN A 16 8.997 -2.396 -7.895 1.00 0.00 C ATOM 203 CG ASN A 16 10.247 -3.001 -8.505 1.00 0.00 C ATOM 204 OD1 ASN A 16 10.846 -3.916 -7.940 1.00 0.00 O ATOM 205 ND2 ASN A 16 10.646 -2.491 -9.664 1.00 0.00 N ATOM 0 H ASN A 16 7.128 -1.531 -6.446 1.00 0.00 H new ATOM 0 HA ASN A 16 9.044 -3.701 -6.188 1.00 0.00 H new ATOM 0 HB2 ASN A 16 8.118 -2.819 -8.380 1.00 0.00 H new ATOM 0 HB3 ASN A 16 8.983 -1.324 -8.090 1.00 0.00 H new ATOM 0 HD21 ASN A 16 11.480 -2.858 -10.122 1.00 0.00 H new ATOM 0 HD22 ASN A 16 10.118 -1.733 -10.096 1.00 0.00 H new ATOM 212 N GLU A 17 9.789 -1.569 -4.395 1.00 0.00 N ATOM 213 CA GLU A 17 10.767 -0.835 -3.600 1.00 0.00 C ATOM 214 C GLU A 17 10.995 -1.518 -2.254 1.00 0.00 C ATOM 215 O GLU A 17 12.126 -1.606 -1.774 1.00 0.00 O ATOM 216 CB GLU A 17 10.300 0.606 -3.380 1.00 0.00 C ATOM 217 CG GLU A 17 9.752 1.266 -4.634 1.00 0.00 C ATOM 218 CD GLU A 17 9.972 2.766 -4.647 1.00 0.00 C ATOM 219 OE1 GLU A 17 11.100 3.204 -4.341 1.00 0.00 O ATOM 220 OE2 GLU A 17 9.014 3.502 -4.965 1.00 0.00 O ATOM 0 H GLU A 17 8.940 -1.824 -3.891 1.00 0.00 H new ATOM 0 HA GLU A 17 11.709 -0.824 -4.148 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.530 0.616 -2.608 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.136 1.197 -3.004 1.00 0.00 H new ATOM 0 HG2 GLU A 17 10.228 0.825 -5.510 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.685 1.058 -4.713 1.00 0.00 H new ATOM 227 N CYS A 18 9.914 -1.998 -1.650 1.00 0.00 N ATOM 228 CA CYS A 18 9.994 -2.672 -0.360 1.00 0.00 C ATOM 229 C CYS A 18 9.192 -3.971 -0.373 1.00 0.00 C ATOM 230 O CYS A 18 8.834 -4.503 0.677 1.00 0.00 O ATOM 231 CB CYS A 18 9.480 -1.754 0.752 1.00 0.00 C ATOM 232 SG CYS A 18 7.712 -1.340 0.615 1.00 0.00 S ATOM 0 H CYS A 18 8.971 -1.933 -2.034 1.00 0.00 H new ATOM 0 HA CYS A 18 11.040 -2.913 -0.169 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.657 -2.233 1.715 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.060 -0.831 0.744 1.00 0.00 H new ATOM 0 HG CYS A 18 7.584 -0.091 0.278 1.00 0.00 H new ATOM 237 N LYS A 19 8.915 -4.475 -1.570 1.00 0.00 N ATOM 238 CA LYS A 19 8.157 -5.712 -1.723 1.00 0.00 C ATOM 239 C LYS A 19 6.996 -5.764 -0.736 1.00 0.00 C ATOM 240 O LYS A 19 6.853 -6.724 0.021 1.00 0.00 O ATOM 241 CB LYS A 19 9.071 -6.922 -1.516 1.00 0.00 C ATOM 242 CG LYS A 19 9.925 -7.254 -2.727 1.00 0.00 C ATOM 243 CD LYS A 19 11.136 -6.341 -2.821 1.00 0.00 C ATOM 244 CE LYS A 19 12.295 -6.863 -1.986 1.00 0.00 C ATOM 245 NZ LYS A 19 13.145 -7.817 -2.751 1.00 0.00 N ATOM 0 H LYS A 19 9.204 -4.046 -2.449 1.00 0.00 H new ATOM 0 HA LYS A 19 7.752 -5.738 -2.735 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.723 -6.732 -0.663 1.00 0.00 H new ATOM 0 HB3 LYS A 19 8.460 -7.789 -1.264 1.00 0.00 H new ATOM 0 HG2 LYS A 19 10.254 -8.292 -2.668 1.00 0.00 H new ATOM 0 HG3 LYS A 19 9.326 -7.160 -3.633 1.00 0.00 H new ATOM 0 HD2 LYS A 19 11.447 -6.254 -3.862 1.00 0.00 H new ATOM 0 HD3 LYS A 19 10.865 -5.340 -2.484 1.00 0.00 H new ATOM 0 HE2 LYS A 19 12.904 -6.025 -1.647 1.00 0.00 H new ATOM 0 HE3 LYS A 19 11.907 -7.356 -1.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 13.923 -8.150 -2.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 12.570 -8.629 -3.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 13.536 -7.339 -3.588 1.00 0.00 H new ATOM 259 N LYS A 20 6.166 -4.725 -0.750 1.00 0.00 N ATOM 260 CA LYS A 20 5.015 -4.653 0.141 1.00 0.00 C ATOM 261 C LYS A 20 3.712 -4.799 -0.640 1.00 0.00 C ATOM 262 O LYS A 20 3.677 -4.593 -1.853 1.00 0.00 O ATOM 263 CB LYS A 20 5.018 -3.327 0.905 1.00 0.00 C ATOM 264 CG LYS A 20 3.944 -3.239 1.975 1.00 0.00 C ATOM 265 CD LYS A 20 4.233 -4.178 3.134 1.00 0.00 C ATOM 266 CE LYS A 20 5.289 -3.604 4.067 1.00 0.00 C ATOM 267 NZ LYS A 20 6.664 -4.008 3.663 1.00 0.00 N ATOM 0 H LYS A 20 6.270 -3.921 -1.369 1.00 0.00 H new ATOM 0 HA LYS A 20 5.086 -5.476 0.853 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.994 -3.187 1.370 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.882 -2.509 0.197 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.879 -2.215 2.343 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.975 -3.484 1.540 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.315 -4.363 3.692 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.571 -5.140 2.749 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.217 -2.516 4.072 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.096 -3.941 5.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.117 -4.525 4.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.613 -4.621 2.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.223 -3.160 3.439 1.00 0.00 H new ATOM 281 N THR A 21 2.642 -5.153 0.064 1.00 0.00 N ATOM 282 CA THR A 21 1.338 -5.326 -0.562 1.00 0.00 C ATOM 283 C THR A 21 0.234 -4.705 0.286 1.00 0.00 C ATOM 284 O THR A 21 0.385 -4.540 1.496 1.00 0.00 O ATOM 285 CB THR A 21 1.017 -6.815 -0.792 1.00 0.00 C ATOM 286 OG1 THR A 21 1.339 -7.572 0.380 1.00 0.00 O ATOM 287 CG2 THR A 21 1.794 -7.358 -1.982 1.00 0.00 C ATOM 0 H THR A 21 2.653 -5.326 1.069 1.00 0.00 H new ATOM 0 HA THR A 21 1.381 -4.819 -1.526 1.00 0.00 H new ATOM 0 HB THR A 21 -0.049 -6.906 -1.002 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.131 -8.517 0.226 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.551 -8.411 -2.125 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.525 -6.799 -2.878 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.863 -7.254 -1.797 1.00 0.00 H new ATOM 295 N PHE A 22 -0.878 -4.362 -0.357 1.00 0.00 N ATOM 296 CA PHE A 22 -2.008 -3.759 0.339 1.00 0.00 C ATOM 297 C PHE A 22 -3.329 -4.316 -0.183 1.00 0.00 C ATOM 298 O PHE A 22 -3.628 -4.225 -1.374 1.00 0.00 O ATOM 299 CB PHE A 22 -1.983 -2.238 0.175 1.00 0.00 C ATOM 300 CG PHE A 22 -0.763 -1.592 0.766 1.00 0.00 C ATOM 301 CD1 PHE A 22 0.441 -1.597 0.081 1.00 0.00 C ATOM 302 CD2 PHE A 22 -0.820 -0.979 2.008 1.00 0.00 C ATOM 303 CE1 PHE A 22 1.566 -1.002 0.622 1.00 0.00 C ATOM 304 CE2 PHE A 22 0.301 -0.383 2.554 1.00 0.00 C ATOM 305 CZ PHE A 22 1.496 -0.396 1.861 1.00 0.00 C ATOM 0 H PHE A 22 -1.020 -4.492 -1.359 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.923 -4.005 1.397 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.036 -1.994 -0.886 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.872 -1.815 0.644 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.502 -2.071 -0.887 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.751 -0.967 2.555 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.498 -1.011 0.076 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.243 0.093 3.522 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.374 0.067 2.287 1.00 0.00 H new ATOM 315 N THR A 23 -4.118 -4.895 0.717 1.00 0.00 N ATOM 316 CA THR A 23 -5.406 -5.469 0.348 1.00 0.00 C ATOM 317 C THR A 23 -6.069 -4.663 -0.763 1.00 0.00 C ATOM 318 O THR A 23 -6.746 -5.221 -1.626 1.00 0.00 O ATOM 319 CB THR A 23 -6.358 -5.536 1.557 1.00 0.00 C ATOM 320 OG1 THR A 23 -5.760 -6.299 2.611 1.00 0.00 O ATOM 321 CG2 THR A 23 -7.689 -6.159 1.164 1.00 0.00 C ATOM 0 H THR A 23 -3.887 -4.979 1.707 1.00 0.00 H new ATOM 0 HA THR A 23 -5.211 -6.481 -0.008 1.00 0.00 H new ATOM 0 HB THR A 23 -6.540 -4.519 1.905 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.371 -6.335 3.376 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.345 -6.196 2.034 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.155 -5.558 0.383 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.522 -7.170 0.793 1.00 0.00 H new ATOM 329 N GLN A 24 -5.870 -3.350 -0.735 1.00 0.00 N ATOM 330 CA GLN A 24 -6.449 -2.468 -1.741 1.00 0.00 C ATOM 331 C GLN A 24 -5.383 -1.566 -2.353 1.00 0.00 C ATOM 332 O GLN A 24 -4.270 -1.465 -1.837 1.00 0.00 O ATOM 333 CB GLN A 24 -7.561 -1.618 -1.125 1.00 0.00 C ATOM 334 CG GLN A 24 -8.791 -2.418 -0.730 1.00 0.00 C ATOM 335 CD GLN A 24 -9.636 -2.818 -1.923 1.00 0.00 C ATOM 336 OE1 GLN A 24 -10.277 -1.977 -2.555 1.00 0.00 O ATOM 337 NE2 GLN A 24 -9.641 -4.108 -2.240 1.00 0.00 N ATOM 0 H GLN A 24 -5.312 -2.873 -0.027 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.871 -3.088 -2.532 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -7.171 -1.108 -0.244 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -7.853 -0.846 -1.837 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.480 -3.314 -0.194 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -9.397 -1.829 -0.042 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.095 -4.771 -1.689 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.191 -4.436 -3.034 1.00 0.00 H new ATOM 346 N SER A 25 -5.730 -0.912 -3.457 1.00 0.00 N ATOM 347 CA SER A 25 -4.802 -0.021 -4.142 1.00 0.00 C ATOM 348 C SER A 25 -4.612 1.274 -3.358 1.00 0.00 C ATOM 349 O SER A 25 -3.489 1.659 -3.035 1.00 0.00 O ATOM 350 CB SER A 25 -5.308 0.293 -5.552 1.00 0.00 C ATOM 351 OG SER A 25 -6.560 0.955 -5.508 1.00 0.00 O ATOM 0 H SER A 25 -6.648 -0.983 -3.896 1.00 0.00 H new ATOM 0 HA SER A 25 -3.839 -0.527 -4.214 1.00 0.00 H new ATOM 0 HB2 SER A 25 -4.581 0.917 -6.072 1.00 0.00 H new ATOM 0 HB3 SER A 25 -5.401 -0.631 -6.123 1.00 0.00 H new ATOM 0 HG SER A 25 -6.861 1.146 -6.421 1.00 0.00 H new ATOM 357 N SER A 26 -5.721 1.943 -3.055 1.00 0.00 N ATOM 358 CA SER A 26 -5.679 3.197 -2.312 1.00 0.00 C ATOM 359 C SER A 26 -4.666 3.120 -1.174 1.00 0.00 C ATOM 360 O SER A 26 -3.871 4.038 -0.973 1.00 0.00 O ATOM 361 CB SER A 26 -7.064 3.531 -1.756 1.00 0.00 C ATOM 362 OG SER A 26 -7.021 4.693 -0.946 1.00 0.00 O ATOM 0 H SER A 26 -6.659 1.637 -3.313 1.00 0.00 H new ATOM 0 HA SER A 26 -5.370 3.987 -2.997 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.763 3.683 -2.579 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.437 2.690 -1.172 1.00 0.00 H new ATOM 0 HG SER A 26 -7.919 4.887 -0.604 1.00 0.00 H new ATOM 368 N SER A 27 -4.701 2.018 -0.432 1.00 0.00 N ATOM 369 CA SER A 27 -3.790 1.821 0.689 1.00 0.00 C ATOM 370 C SER A 27 -2.338 1.852 0.221 1.00 0.00 C ATOM 371 O SER A 27 -1.488 2.495 0.838 1.00 0.00 O ATOM 372 CB SER A 27 -4.084 0.491 1.386 1.00 0.00 C ATOM 373 OG SER A 27 -5.309 0.547 2.095 1.00 0.00 O ATOM 0 H SER A 27 -5.351 1.247 -0.587 1.00 0.00 H new ATOM 0 HA SER A 27 -3.944 2.636 1.397 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.124 -0.309 0.647 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.273 0.250 2.073 1.00 0.00 H new ATOM 0 HG SER A 27 -5.475 -0.315 2.530 1.00 0.00 H new ATOM 379 N LEU A 28 -2.061 1.154 -0.875 1.00 0.00 N ATOM 380 CA LEU A 28 -0.712 1.101 -1.428 1.00 0.00 C ATOM 381 C LEU A 28 -0.282 2.470 -1.946 1.00 0.00 C ATOM 382 O LEU A 28 0.848 2.904 -1.722 1.00 0.00 O ATOM 383 CB LEU A 28 -0.643 0.071 -2.557 1.00 0.00 C ATOM 384 CG LEU A 28 0.530 0.217 -3.528 1.00 0.00 C ATOM 385 CD1 LEU A 28 1.849 -0.017 -2.809 1.00 0.00 C ATOM 386 CD2 LEU A 28 0.378 -0.747 -4.695 1.00 0.00 C ATOM 0 H LEU A 28 -2.753 0.617 -1.398 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.030 0.804 -0.631 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.599 -0.923 -2.113 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.570 0.124 -3.128 1.00 0.00 H new ATOM 0 HG LEU A 28 0.529 1.234 -3.920 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.672 0.091 -3.515 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.961 0.713 -2.007 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.861 -1.023 -2.389 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.221 -0.630 -5.376 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.354 -1.770 -4.321 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.550 -0.532 -5.226 1.00 0.00 H new ATOM 398 N THR A 29 -1.192 3.147 -2.640 1.00 0.00 N ATOM 399 CA THR A 29 -0.907 4.467 -3.189 1.00 0.00 C ATOM 400 C THR A 29 -0.311 5.387 -2.129 1.00 0.00 C ATOM 401 O THR A 29 0.801 5.891 -2.285 1.00 0.00 O ATOM 402 CB THR A 29 -2.177 5.122 -3.765 1.00 0.00 C ATOM 403 OG1 THR A 29 -2.706 4.315 -4.823 1.00 0.00 O ATOM 404 CG2 THR A 29 -1.876 6.519 -4.287 1.00 0.00 C ATOM 0 H THR A 29 -2.132 2.803 -2.835 1.00 0.00 H new ATOM 0 HA THR A 29 -0.183 4.326 -3.992 1.00 0.00 H new ATOM 0 HB THR A 29 -2.914 5.202 -2.966 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.514 4.737 -5.183 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.788 6.962 -4.689 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.500 7.139 -3.473 1.00 0.00 H new ATOM 0 HG23 THR A 29 -1.124 6.459 -5.074 1.00 0.00 H new ATOM 412 N VAL A 30 -1.057 5.600 -1.050 1.00 0.00 N ATOM 413 CA VAL A 30 -0.601 6.458 0.037 1.00 0.00 C ATOM 414 C VAL A 30 0.750 5.997 0.571 1.00 0.00 C ATOM 415 O VAL A 30 1.484 6.772 1.185 1.00 0.00 O ATOM 416 CB VAL A 30 -1.617 6.483 1.196 1.00 0.00 C ATOM 417 CG1 VAL A 30 -1.789 5.091 1.785 1.00 0.00 C ATOM 418 CG2 VAL A 30 -1.180 7.474 2.264 1.00 0.00 C ATOM 0 H VAL A 30 -1.980 5.190 -0.905 1.00 0.00 H new ATOM 0 HA VAL A 30 -0.503 7.463 -0.373 1.00 0.00 H new ATOM 0 HB VAL A 30 -2.582 6.807 0.805 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.510 5.128 2.602 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.150 4.411 1.013 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -0.831 4.735 2.163 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -1.908 7.479 3.075 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -0.205 7.182 2.654 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -1.113 8.471 1.829 1.00 0.00 H new ATOM 428 N HIS A 31 1.075 4.731 0.331 1.00 0.00 N ATOM 429 CA HIS A 31 2.340 4.167 0.787 1.00 0.00 C ATOM 430 C HIS A 31 3.453 4.446 -0.219 1.00 0.00 C ATOM 431 O HIS A 31 4.628 4.507 0.143 1.00 0.00 O ATOM 432 CB HIS A 31 2.202 2.660 1.005 1.00 0.00 C ATOM 433 CG HIS A 31 3.481 1.906 0.807 1.00 0.00 C ATOM 434 ND1 HIS A 31 4.396 1.698 1.817 1.00 0.00 N ATOM 435 CD2 HIS A 31 3.994 1.306 -0.292 1.00 0.00 C ATOM 436 CE1 HIS A 31 5.418 1.006 1.347 1.00 0.00 C ATOM 437 NE2 HIS A 31 5.198 0.754 0.069 1.00 0.00 N ATOM 0 H HIS A 31 0.480 4.076 -0.177 1.00 0.00 H new ATOM 0 HA HIS A 31 2.601 4.642 1.733 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.836 2.480 2.016 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.450 2.270 0.319 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.540 1.268 -1.271 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.286 0.698 1.911 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.821 0.234 -0.549 1.00 0.00 H new ATOM 445 N GLN A 32 3.075 4.615 -1.482 1.00 0.00 N ATOM 446 CA GLN A 32 4.042 4.886 -2.539 1.00 0.00 C ATOM 447 C GLN A 32 4.675 6.262 -2.357 1.00 0.00 C ATOM 448 O GLN A 32 5.880 6.430 -2.544 1.00 0.00 O ATOM 449 CB GLN A 32 3.368 4.799 -3.910 1.00 0.00 C ATOM 450 CG GLN A 32 4.303 4.346 -5.019 1.00 0.00 C ATOM 451 CD GLN A 32 4.594 2.859 -4.967 1.00 0.00 C ATOM 452 OE1 GLN A 32 5.747 2.444 -4.841 1.00 0.00 O ATOM 453 NE2 GLN A 32 3.548 2.047 -5.064 1.00 0.00 N ATOM 0 H GLN A 32 2.106 4.569 -1.798 1.00 0.00 H new ATOM 0 HA GLN A 32 4.828 4.133 -2.480 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.528 4.107 -3.849 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.959 5.776 -4.167 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.861 4.592 -5.985 1.00 0.00 H new ATOM 0 HG3 GLN A 32 5.240 4.898 -4.947 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.610 2.434 -5.167 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.683 1.036 -5.035 1.00 0.00 H new ATOM 462 N ARG A 33 3.855 7.242 -1.992 1.00 0.00 N ATOM 463 CA ARG A 33 4.335 8.603 -1.787 1.00 0.00 C ATOM 464 C ARG A 33 5.654 8.604 -1.019 1.00 0.00 C ATOM 465 O ARG A 33 6.586 9.329 -1.369 1.00 0.00 O ATOM 466 CB ARG A 33 3.291 9.426 -1.029 1.00 0.00 C ATOM 467 CG ARG A 33 2.007 9.649 -1.812 1.00 0.00 C ATOM 468 CD ARG A 33 0.875 10.107 -0.906 1.00 0.00 C ATOM 469 NE ARG A 33 -0.132 10.876 -1.633 1.00 0.00 N ATOM 470 CZ ARG A 33 -0.025 12.176 -1.881 1.00 0.00 C ATOM 471 NH1 ARG A 33 1.039 12.849 -1.464 1.00 0.00 N ATOM 472 NH2 ARG A 33 -0.983 12.806 -2.549 1.00 0.00 N ATOM 0 H ARG A 33 2.855 7.119 -1.832 1.00 0.00 H new ATOM 0 HA ARG A 33 4.503 9.054 -2.765 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.053 8.922 -0.093 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.721 10.393 -0.770 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.178 10.395 -2.588 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.721 8.725 -2.315 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.405 9.238 -0.446 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.281 10.715 -0.098 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.962 10.388 -1.968 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.778 12.368 -0.951 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.118 13.848 -1.656 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.802 12.292 -2.872 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.900 13.805 -2.739 1.00 0.00 H new ATOM 486 N ILE A 34 5.724 7.789 0.028 1.00 0.00 N ATOM 487 CA ILE A 34 6.928 7.696 0.844 1.00 0.00 C ATOM 488 C ILE A 34 8.157 7.431 -0.018 1.00 0.00 C ATOM 489 O ILE A 34 9.152 8.152 0.061 1.00 0.00 O ATOM 490 CB ILE A 34 6.807 6.583 1.902 1.00 0.00 C ATOM 491 CG1 ILE A 34 5.742 6.948 2.938 1.00 0.00 C ATOM 492 CG2 ILE A 34 8.150 6.344 2.575 1.00 0.00 C ATOM 493 CD1 ILE A 34 4.326 6.770 2.438 1.00 0.00 C ATOM 0 H ILE A 34 4.961 7.184 0.331 1.00 0.00 H new ATOM 0 HA ILE A 34 7.041 8.655 1.349 1.00 0.00 H new ATOM 0 HB ILE A 34 6.503 5.661 1.406 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.885 6.333 3.826 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.883 7.985 3.243 1.00 0.00 H new ATOM 0 HG21 ILE A 34 8.048 5.555 3.320 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.884 6.044 1.827 1.00 0.00 H new ATOM 0 HG23 ILE A 34 8.482 7.261 3.061 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.625 7.047 3.225 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.165 7.406 1.568 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.166 5.728 2.160 1.00 0.00 H new ATOM 505 N HIS A 35 8.081 6.392 -0.844 1.00 0.00 N ATOM 506 CA HIS A 35 9.187 6.033 -1.724 1.00 0.00 C ATOM 507 C HIS A 35 9.372 7.079 -2.819 1.00 0.00 C ATOM 508 O HIS A 35 10.489 7.323 -3.278 1.00 0.00 O ATOM 509 CB HIS A 35 8.943 4.660 -2.351 1.00 0.00 C ATOM 510 CG HIS A 35 8.708 3.575 -1.344 1.00 0.00 C ATOM 511 ND1 HIS A 35 9.593 3.289 -0.326 1.00 0.00 N ATOM 512 CD2 HIS A 35 7.680 2.707 -1.202 1.00 0.00 C ATOM 513 CE1 HIS A 35 9.120 2.290 0.397 1.00 0.00 C ATOM 514 NE2 HIS A 35 7.960 1.919 -0.113 1.00 0.00 N ATOM 0 H HIS A 35 7.265 5.784 -0.922 1.00 0.00 H new ATOM 0 HA HIS A 35 10.097 5.994 -1.125 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.081 4.721 -3.015 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.802 4.393 -2.967 1.00 0.00 H new ATOM 0 HD1 HIS A 35 10.475 3.773 -0.158 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.802 2.645 -1.829 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.600 1.851 1.259 1.00 0.00 H new ATOM 522 N THR A 36 8.270 7.694 -3.236 1.00 0.00 N ATOM 523 CA THR A 36 8.310 8.712 -4.278 1.00 0.00 C ATOM 524 C THR A 36 8.229 10.113 -3.682 1.00 0.00 C ATOM 525 O THR A 36 7.608 11.007 -4.255 1.00 0.00 O ATOM 526 CB THR A 36 7.160 8.529 -5.287 1.00 0.00 C ATOM 527 OG1 THR A 36 5.928 8.976 -4.712 1.00 0.00 O ATOM 528 CG2 THR A 36 7.033 7.071 -5.702 1.00 0.00 C ATOM 0 H THR A 36 7.338 7.504 -2.868 1.00 0.00 H new ATOM 0 HA THR A 36 9.261 8.595 -4.797 1.00 0.00 H new ATOM 0 HB THR A 36 7.384 9.125 -6.172 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.919 9.955 -4.677 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.215 6.965 -6.415 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.963 6.742 -6.166 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.830 6.459 -4.823 1.00 0.00 H new