USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 194 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl -176:sc= 0 (180deg=-0.0368) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 141:sc= -0.0395 (180deg=-0.961) USER MOD Single : A 21 HIS : no HD1:sc= -11.7! C(o=-12!,f=-11!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -121:sc= -1.04! USER MOD ----------------------------------------------------------------- ATOM 108 N PRO A 9 -5.374 -2.735 -6.359 1.00 0.00 N ATOM 109 CA PRO A 9 -6.825 -2.737 -6.275 1.00 0.00 C ATOM 110 C PRO A 9 -7.339 -1.443 -5.640 1.00 0.00 C ATOM 111 O PRO A 9 -6.611 -0.455 -5.559 1.00 0.00 O ATOM 112 CB PRO A 9 -7.170 -3.975 -5.463 1.00 0.00 C ATOM 113 CG PRO A 9 -5.896 -4.363 -4.731 1.00 0.00 C ATOM 114 CD PRO A 9 -4.744 -3.598 -5.364 1.00 0.00 C ATOM 0 HA PRO A 9 -7.303 -2.773 -7.254 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -7.977 -3.768 -4.760 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.510 -4.784 -6.110 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -5.977 -4.123 -3.671 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.726 -5.437 -4.803 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.201 -3.014 -4.621 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.025 -4.275 -5.825 1.00 0.00 H new ATOM 122 N LYS A 10 -8.590 -1.491 -5.207 1.00 0.00 N ATOM 123 CA LYS A 10 -9.211 -0.335 -4.583 1.00 0.00 C ATOM 124 C LYS A 10 -9.551 -0.668 -3.129 1.00 0.00 C ATOM 125 O LYS A 10 -10.713 -0.605 -2.730 1.00 0.00 O ATOM 126 CB LYS A 10 -10.412 0.137 -5.403 1.00 0.00 C ATOM 127 CG LYS A 10 -10.037 1.325 -6.293 1.00 0.00 C ATOM 128 CD LYS A 10 -10.788 2.588 -5.867 1.00 0.00 C ATOM 129 CE LYS A 10 -10.236 3.822 -6.583 1.00 0.00 C ATOM 130 NZ LYS A 10 -11.277 4.869 -6.689 1.00 0.00 N ATOM 0 H LYS A 10 -9.191 -2.313 -5.276 1.00 0.00 H new ATOM 0 HA LYS A 10 -8.518 0.506 -4.565 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -10.780 -0.683 -6.020 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -11.224 0.421 -4.734 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -8.963 1.500 -6.238 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -10.269 1.093 -7.332 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -11.849 2.477 -6.091 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -10.702 2.720 -4.788 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -9.375 4.211 -6.039 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -9.886 3.546 -7.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -10.886 5.700 -7.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -12.087 4.500 -7.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -11.591 5.144 -5.736 1.00 0.00 H new ATOM 144 N ARG A 11 -8.517 -1.014 -2.376 1.00 0.00 N ATOM 145 CA ARG A 11 -8.692 -1.357 -0.975 1.00 0.00 C ATOM 146 C ARG A 11 -7.341 -1.681 -0.335 1.00 0.00 C ATOM 147 O ARG A 11 -7.102 -1.344 0.823 1.00 0.00 O ATOM 148 CB ARG A 11 -9.627 -2.558 -0.815 1.00 0.00 C ATOM 149 CG ARG A 11 -10.054 -2.729 0.644 1.00 0.00 C ATOM 150 CD ARG A 11 -9.163 -3.745 1.361 1.00 0.00 C ATOM 151 NE ARG A 11 -9.140 -5.018 0.608 1.00 0.00 N ATOM 152 CZ ARG A 11 -10.164 -5.881 0.559 1.00 0.00 C ATOM 153 NH1 ARG A 11 -11.299 -5.612 1.219 1.00 0.00 N ATOM 154 NH2 ARG A 11 -10.054 -7.012 -0.150 1.00 0.00 N ATOM 0 H ARG A 11 -7.555 -1.064 -2.710 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.137 -0.496 -0.475 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -10.508 -2.424 -1.442 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -9.125 -3.462 -1.159 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -10.002 -1.769 1.157 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -11.093 -3.057 0.687 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -8.151 -3.351 1.456 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -9.534 -3.917 2.371 1.00 0.00 H new ATOM 0 HE ARG A 11 -8.291 -5.254 0.094 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -11.383 -4.750 1.758 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -12.079 -6.269 1.182 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -9.191 -7.217 -0.653 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -10.834 -7.669 -0.187 1.00 0.00 H new ATOM 168 N PHE A 12 -6.493 -2.332 -1.117 1.00 0.00 N ATOM 169 CA PHE A 12 -5.172 -2.706 -0.641 1.00 0.00 C ATOM 170 C PHE A 12 -4.283 -1.473 -0.465 1.00 0.00 C ATOM 171 O PHE A 12 -3.565 -1.358 0.527 1.00 0.00 O ATOM 172 CB PHE A 12 -4.555 -3.618 -1.704 1.00 0.00 C ATOM 173 CG PHE A 12 -3.112 -4.031 -1.408 1.00 0.00 C ATOM 174 CD1 PHE A 12 -2.859 -5.020 -0.510 1.00 0.00 C ATOM 175 CD2 PHE A 12 -2.082 -3.408 -2.042 1.00 0.00 C ATOM 176 CE1 PHE A 12 -1.519 -5.404 -0.235 1.00 0.00 C ATOM 177 CE2 PHE A 12 -0.743 -3.792 -1.767 1.00 0.00 C ATOM 178 CZ PHE A 12 -0.490 -4.781 -0.869 1.00 0.00 C ATOM 0 H PHE A 12 -6.695 -2.610 -2.077 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.252 -3.204 0.325 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.167 -4.515 -1.798 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -4.586 -3.109 -2.667 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.677 -5.514 -0.006 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.283 -2.621 -2.754 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.318 -6.190 0.477 1.00 0.00 H new ATOM 0 HE2 PHE A 12 0.075 -3.298 -2.271 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.529 -5.072 -0.659 1.00 0.00 H new ATOM 188 N MET A 13 -4.361 -0.583 -1.444 1.00 0.00 N ATOM 189 CA MET A 13 -3.572 0.637 -1.409 1.00 0.00 C ATOM 190 C MET A 13 -3.694 1.330 -0.051 1.00 0.00 C ATOM 191 O MET A 13 -2.819 2.104 0.336 1.00 0.00 O ATOM 192 CB MET A 13 -4.050 1.585 -2.511 1.00 0.00 C ATOM 193 CG MET A 13 -5.567 1.495 -2.692 1.00 0.00 C ATOM 194 SD MET A 13 -6.217 3.079 -3.195 1.00 0.00 S ATOM 195 CE MET A 13 -6.215 2.867 -4.967 1.00 0.00 C ATOM 0 H MET A 13 -4.958 -0.682 -2.265 1.00 0.00 H new ATOM 0 HA MET A 13 -2.526 0.376 -1.570 1.00 0.00 H new ATOM 0 HB2 MET A 13 -3.770 2.609 -2.262 1.00 0.00 H new ATOM 0 HB3 MET A 13 -3.553 1.338 -3.449 1.00 0.00 H new ATOM 0 HG2 MET A 13 -5.808 0.740 -3.440 1.00 0.00 H new ATOM 0 HG3 MET A 13 -6.035 1.180 -1.759 1.00 0.00 H new ATOM 0 HE1 MET A 13 -6.527 3.796 -5.445 1.00 0.00 H new ATOM 0 HE2 MET A 13 -5.211 2.607 -5.301 1.00 0.00 H new ATOM 0 HE3 MET A 13 -6.906 2.069 -5.239 1.00 0.00 H new ATOM 205 N ARG A 14 -4.785 1.027 0.637 1.00 0.00 N ATOM 206 CA ARG A 14 -5.032 1.612 1.944 1.00 0.00 C ATOM 207 C ARG A 14 -4.258 0.849 3.021 1.00 0.00 C ATOM 208 O ARG A 14 -3.563 1.453 3.836 1.00 0.00 O ATOM 209 CB ARG A 14 -6.524 1.589 2.285 1.00 0.00 C ATOM 210 CG ARG A 14 -7.364 2.067 1.099 1.00 0.00 C ATOM 211 CD ARG A 14 -8.856 1.852 1.363 1.00 0.00 C ATOM 212 NE ARG A 14 -9.655 2.461 0.276 1.00 0.00 N ATOM 213 CZ ARG A 14 -10.971 2.700 0.354 1.00 0.00 C ATOM 214 NH1 ARG A 14 -11.645 2.383 1.468 1.00 0.00 N ATOM 215 NH2 ARG A 14 -11.614 3.255 -0.683 1.00 0.00 N ATOM 0 H ARG A 14 -5.508 0.384 0.314 1.00 0.00 H new ATOM 0 HA ARG A 14 -4.694 2.648 1.913 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.822 0.578 2.562 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -6.713 2.225 3.149 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.172 3.124 0.915 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.069 1.528 0.199 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -9.072 0.786 1.431 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -9.132 2.294 2.320 1.00 0.00 H new ATOM 0 HE ARG A 14 -9.173 2.715 -0.587 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -11.156 1.960 2.257 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -12.647 2.565 1.527 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -11.101 3.495 -1.531 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -12.616 3.437 -0.624 1.00 0.00 H new ATOM 229 N SER A 15 -4.405 -0.467 2.990 1.00 0.00 N ATOM 230 CA SER A 15 -3.728 -1.319 3.953 1.00 0.00 C ATOM 231 C SER A 15 -2.215 -1.109 3.866 1.00 0.00 C ATOM 232 O SER A 15 -1.478 -1.495 4.772 1.00 0.00 O ATOM 233 CB SER A 15 -4.073 -2.792 3.725 1.00 0.00 C ATOM 234 OG SER A 15 -4.852 -3.329 4.790 1.00 0.00 O ATOM 0 H SER A 15 -4.983 -0.965 2.313 1.00 0.00 H new ATOM 0 HA SER A 15 -4.070 -1.044 4.951 1.00 0.00 H new ATOM 0 HB2 SER A 15 -4.620 -2.895 2.788 1.00 0.00 H new ATOM 0 HB3 SER A 15 -3.153 -3.368 3.622 1.00 0.00 H new ATOM 0 HG SER A 15 -5.053 -4.270 4.606 1.00 0.00 H new ATOM 240 N ASP A 16 -1.797 -0.497 2.767 1.00 0.00 N ATOM 241 CA ASP A 16 -0.386 -0.231 2.550 1.00 0.00 C ATOM 242 C ASP A 16 -0.078 1.216 2.942 1.00 0.00 C ATOM 243 O ASP A 16 1.076 1.564 3.187 1.00 0.00 O ATOM 244 CB ASP A 16 -0.011 -0.412 1.078 1.00 0.00 C ATOM 245 CG ASP A 16 0.731 -1.710 0.754 1.00 0.00 C ATOM 246 OD1 ASP A 16 1.340 -2.265 1.694 1.00 0.00 O ATOM 247 OD2 ASP A 16 0.674 -2.117 -0.426 1.00 0.00 O ATOM 0 H ASP A 16 -2.411 -0.178 2.018 1.00 0.00 H new ATOM 0 HA ASP A 16 0.186 -0.933 3.157 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.921 -0.372 0.479 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.609 0.430 0.771 1.00 0.00 H new ATOM 252 N ALA A 17 -1.130 2.019 2.988 1.00 0.00 N ATOM 253 CA ALA A 17 -0.987 3.420 3.346 1.00 0.00 C ATOM 254 C ALA A 17 -1.068 3.565 4.867 1.00 0.00 C ATOM 255 O ALA A 17 -1.396 4.636 5.376 1.00 0.00 O ATOM 256 CB ALA A 17 -2.055 4.244 2.624 1.00 0.00 C ATOM 0 H ALA A 17 -2.085 1.726 2.783 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.015 3.799 3.030 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -1.947 5.295 2.893 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -1.935 4.131 1.547 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -3.045 3.894 2.917 1.00 0.00 H new ATOM 262 N LEU A 18 -0.764 2.471 5.550 1.00 0.00 N ATOM 263 CA LEU A 18 -0.799 2.463 7.003 1.00 0.00 C ATOM 264 C LEU A 18 0.086 1.329 7.523 1.00 0.00 C ATOM 265 O LEU A 18 -0.108 0.846 8.638 1.00 0.00 O ATOM 266 CB LEU A 18 -2.243 2.394 7.504 1.00 0.00 C ATOM 267 CG LEU A 18 -2.797 0.992 7.765 1.00 0.00 C ATOM 268 CD1 LEU A 18 -2.211 -0.021 6.781 1.00 0.00 C ATOM 269 CD2 LEU A 18 -2.570 0.576 9.220 1.00 0.00 C ATOM 0 H LEU A 18 -0.493 1.585 5.125 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.393 3.394 7.399 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.314 2.969 8.428 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.884 2.886 6.773 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.874 1.014 7.600 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.621 -1.009 6.989 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.466 0.271 5.762 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -1.127 -0.048 6.889 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.973 -0.424 9.380 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.502 0.576 9.436 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.074 1.280 9.882 1.00 0.00 H new ATOM 281 N SER A 19 1.041 0.937 6.692 1.00 0.00 N ATOM 282 CA SER A 19 1.957 -0.131 7.054 1.00 0.00 C ATOM 283 C SER A 19 3.387 0.255 6.674 1.00 0.00 C ATOM 284 O SER A 19 4.258 0.351 7.537 1.00 0.00 O ATOM 285 CB SER A 19 1.564 -1.446 6.378 1.00 0.00 C ATOM 286 OG SER A 19 0.782 -2.274 7.234 1.00 0.00 O ATOM 0 H SER A 19 1.200 1.340 5.769 1.00 0.00 H new ATOM 0 HA SER A 19 1.902 -0.278 8.133 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.002 -1.232 5.469 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.464 -1.983 6.078 1.00 0.00 H new ATOM 0 HG SER A 19 0.550 -3.103 6.765 1.00 0.00 H new ATOM 292 N LYS A 20 3.586 0.466 5.381 1.00 0.00 N ATOM 293 CA LYS A 20 4.896 0.840 4.876 1.00 0.00 C ATOM 294 C LYS A 20 5.113 2.339 5.094 1.00 0.00 C ATOM 295 O LYS A 20 5.485 3.057 4.167 1.00 0.00 O ATOM 296 CB LYS A 20 5.054 0.401 3.419 1.00 0.00 C ATOM 297 CG LYS A 20 4.019 1.086 2.525 1.00 0.00 C ATOM 298 CD LYS A 20 3.264 0.062 1.675 1.00 0.00 C ATOM 299 CE LYS A 20 4.222 -0.975 1.086 1.00 0.00 C ATOM 300 NZ LYS A 20 3.808 -1.345 -0.285 1.00 0.00 N ATOM 0 H LYS A 20 2.861 0.385 4.668 1.00 0.00 H new ATOM 0 HA LYS A 20 5.680 0.321 5.428 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.058 0.642 3.070 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.943 -0.681 3.347 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.313 1.643 3.141 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.515 1.808 1.876 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.511 -0.438 2.285 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.735 0.572 0.870 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.236 -0.574 1.070 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.240 -1.863 1.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.651 -1.458 -0.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.279 -2.240 -0.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.202 -0.597 -0.679 1.00 0.00 H new ATOM 314 N HIS A 21 4.872 2.767 6.324 1.00 0.00 N ATOM 315 CA HIS A 21 5.036 4.167 6.675 1.00 0.00 C ATOM 316 C HIS A 21 4.900 4.336 8.190 1.00 0.00 C ATOM 317 O HIS A 21 5.631 5.115 8.799 1.00 0.00 O ATOM 318 CB HIS A 21 4.057 5.043 5.891 1.00 0.00 C ATOM 319 CG HIS A 21 2.991 5.687 6.743 1.00 0.00 C ATOM 320 ND1 HIS A 21 1.641 5.603 6.447 1.00 0.00 N ATOM 321 CD2 HIS A 21 3.089 6.426 7.886 1.00 0.00 C ATOM 322 CE1 HIS A 21 0.967 6.265 7.375 1.00 0.00 C ATOM 323 NE2 HIS A 21 1.866 6.775 8.266 1.00 0.00 N ATOM 0 H HIS A 21 4.564 2.168 7.090 1.00 0.00 H new ATOM 0 HA HIS A 21 6.035 4.500 6.395 1.00 0.00 H new ATOM 0 HB2 HIS A 21 4.617 5.824 5.376 1.00 0.00 H new ATOM 0 HB3 HIS A 21 3.577 4.436 5.124 1.00 0.00 H new ATOM 0 HD2 HIS A 21 4.006 6.683 8.395 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.106 6.381 7.419 1.00 0.00 H new ATOM 0 HE2 HIS A 21 1.636 7.333 9.089 1.00 0.00 H new ATOM 332 N ILE A 22 3.959 3.593 8.753 1.00 0.00 N ATOM 333 CA ILE A 22 3.717 3.650 10.185 1.00 0.00 C ATOM 334 C ILE A 22 4.582 2.601 10.886 1.00 0.00 C ATOM 335 O ILE A 22 4.970 2.781 12.040 1.00 0.00 O ATOM 336 CB ILE A 22 2.223 3.514 10.482 1.00 0.00 C ATOM 337 CG1 ILE A 22 1.774 2.054 10.379 1.00 0.00 C ATOM 338 CG2 ILE A 22 1.398 4.432 9.578 1.00 0.00 C ATOM 339 CD1 ILE A 22 0.379 1.866 10.977 1.00 0.00 C ATOM 0 H ILE A 22 3.355 2.948 8.244 1.00 0.00 H new ATOM 0 HA ILE A 22 4.010 4.622 10.582 1.00 0.00 H new ATOM 0 HB ILE A 22 2.049 3.833 11.510 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.770 1.744 9.334 1.00 0.00 H new ATOM 0 HG13 ILE A 22 2.486 1.413 10.899 1.00 0.00 H new ATOM 0 HG21 ILE A 22 0.339 4.316 9.810 1.00 0.00 H new ATOM 0 HG22 ILE A 22 1.694 5.468 9.744 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.572 4.168 8.535 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.084 0.820 10.891 1.00 0.00 H new ATOM 0 HD12 ILE A 22 0.392 2.154 12.028 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -0.335 2.490 10.439 1.00 0.00 H new ATOM 351 N LYS A 23 4.859 1.528 10.161 1.00 0.00 N ATOM 352 CA LYS A 23 5.671 0.450 10.699 1.00 0.00 C ATOM 353 C LYS A 23 7.145 0.727 10.395 1.00 0.00 C ATOM 354 O LYS A 23 7.980 -0.172 10.484 1.00 0.00 O ATOM 355 CB LYS A 23 5.180 -0.902 10.178 1.00 0.00 C ATOM 356 CG LYS A 23 3.796 -1.235 10.739 1.00 0.00 C ATOM 357 CD LYS A 23 3.842 -1.388 12.260 1.00 0.00 C ATOM 358 CE LYS A 23 2.595 -2.107 12.778 1.00 0.00 C ATOM 359 NZ LYS A 23 2.828 -3.567 12.843 1.00 0.00 N ATOM 0 H LYS A 23 4.535 1.382 9.205 1.00 0.00 H new ATOM 0 HA LYS A 23 5.572 0.403 11.783 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.140 -0.884 9.089 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.887 -1.683 10.458 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.092 -0.447 10.471 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.430 -2.157 10.288 1.00 0.00 H new ATOM 0 HD2 LYS A 23 4.733 -1.947 12.546 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.919 -0.405 12.726 1.00 0.00 H new ATOM 0 HE2 LYS A 23 2.335 -1.730 13.767 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.749 -1.897 12.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 1.972 -4.040 13.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 3.054 -3.925 11.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.622 -3.764 13.485 1.00 0.00 H new ATOM 373 N THR A 24 7.420 1.974 10.044 1.00 0.00 N ATOM 374 CA THR A 24 8.778 2.381 9.727 1.00 0.00 C ATOM 375 C THR A 24 8.827 3.877 9.411 1.00 0.00 C ATOM 376 O THR A 24 8.207 4.333 8.452 1.00 0.00 O ATOM 377 CB THR A 24 9.280 1.501 8.580 1.00 0.00 C ATOM 378 OG1 THR A 24 10.670 1.799 8.496 1.00 0.00 O ATOM 379 CG2 THR A 24 8.723 1.935 7.223 1.00 0.00 C ATOM 0 H THR A 24 6.725 2.717 9.972 1.00 0.00 H new ATOM 0 HA THR A 24 9.442 2.239 10.580 1.00 0.00 H new ATOM 0 HB THR A 24 9.004 0.464 8.771 1.00 0.00 H new ATOM 0 HG1 THR A 24 10.879 2.136 7.600 1.00 0.00 H new ATOM 0 HG21 THR A 24 9.110 1.278 6.444 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.635 1.875 7.240 1.00 0.00 H new ATOM 0 HG23 THR A 24 9.027 2.961 7.016 1.00 0.00 H new ATOM 387 N ALA A 25 9.571 4.599 10.237 1.00 0.00 N ATOM 388 CA ALA A 25 9.709 6.034 10.057 1.00 0.00 C ATOM 389 C ALA A 25 11.039 6.332 9.361 1.00 0.00 C ATOM 390 O ALA A 25 11.989 6.784 9.997 1.00 0.00 O ATOM 391 CB ALA A 25 9.593 6.732 11.414 1.00 0.00 C ATOM 0 H ALA A 25 10.084 4.217 11.032 1.00 0.00 H new ATOM 0 HA ALA A 25 8.911 6.419 9.422 1.00 0.00 H new ATOM 0 HB1 ALA A 25 9.697 7.809 11.279 1.00 0.00 H new ATOM 0 HB2 ALA A 25 8.620 6.513 11.854 1.00 0.00 H new ATOM 0 HB3 ALA A 25 10.380 6.372 12.077 1.00 0.00 H new ATOM 397 N PHE A 26 11.063 6.065 8.063 1.00 0.00 N ATOM 398 CA PHE A 26 12.260 6.298 7.274 1.00 0.00 C ATOM 399 C PHE A 26 11.970 6.143 5.779 1.00 0.00 C ATOM 400 O PHE A 26 10.812 6.144 5.365 1.00 0.00 O ATOM 401 CB PHE A 26 13.286 5.243 7.694 1.00 0.00 C ATOM 402 CG PHE A 26 12.973 3.834 7.187 1.00 0.00 C ATOM 403 CD1 PHE A 26 11.764 3.566 6.626 1.00 0.00 C ATOM 404 CD2 PHE A 26 13.904 2.849 7.298 1.00 0.00 C ATOM 405 CE1 PHE A 26 11.473 2.258 6.155 1.00 0.00 C ATOM 406 CE2 PHE A 26 13.614 1.541 6.827 1.00 0.00 C ATOM 407 CZ PHE A 26 12.405 1.274 6.266 1.00 0.00 C ATOM 0 H PHE A 26 10.273 5.690 7.539 1.00 0.00 H new ATOM 0 HA PHE A 26 12.625 7.311 7.443 1.00 0.00 H new ATOM 0 HB2 PHE A 26 14.268 5.540 7.327 1.00 0.00 H new ATOM 0 HB3 PHE A 26 13.345 5.222 8.782 1.00 0.00 H new ATOM 0 HD1 PHE A 26 11.024 4.348 6.538 1.00 0.00 H new ATOM 0 HD2 PHE A 26 14.864 3.062 7.744 1.00 0.00 H new ATOM 0 HE1 PHE A 26 10.513 2.045 5.709 1.00 0.00 H new ATOM 0 HE2 PHE A 26 14.354 0.759 6.914 1.00 0.00 H new ATOM 0 HZ PHE A 26 12.184 0.279 5.908 1.00 0.00 H new ATOM 417 N ILE A 27 13.042 6.013 5.011 1.00 0.00 N ATOM 418 CA ILE A 27 12.917 5.858 3.572 1.00 0.00 C ATOM 419 C ILE A 27 13.709 4.627 3.126 1.00 0.00 C ATOM 420 O ILE A 27 14.921 4.702 2.931 1.00 0.00 O ATOM 421 CB ILE A 27 13.327 7.146 2.856 1.00 0.00 C ATOM 422 CG1 ILE A 27 14.846 7.328 2.883 1.00 0.00 C ATOM 423 CG2 ILE A 27 12.594 8.355 3.441 1.00 0.00 C ATOM 424 CD1 ILE A 27 15.472 6.914 1.550 1.00 0.00 C ATOM 0 H ILE A 27 14.001 6.012 5.358 1.00 0.00 H new ATOM 0 HA ILE A 27 11.877 5.686 3.296 1.00 0.00 H new ATOM 0 HB ILE A 27 13.031 7.065 1.810 1.00 0.00 H new ATOM 0 HG12 ILE A 27 15.087 8.370 3.094 1.00 0.00 H new ATOM 0 HG13 ILE A 27 15.273 6.732 3.690 1.00 0.00 H new ATOM 0 HG21 ILE A 27 12.903 9.258 2.914 1.00 0.00 H new ATOM 0 HG22 ILE A 27 11.519 8.219 3.327 1.00 0.00 H new ATOM 0 HG23 ILE A 27 12.837 8.451 4.499 1.00 0.00 H new ATOM 0 HD11 ILE A 27 16.552 7.053 1.596 1.00 0.00 H new ATOM 0 HD12 ILE A 27 15.250 5.865 1.354 1.00 0.00 H new ATOM 0 HD13 ILE A 27 15.061 7.528 0.749 1.00 0.00 H new ATOM 436 N VAL A 28 12.992 3.523 2.978 1.00 0.00 N ATOM 437 CA VAL A 28 13.613 2.278 2.559 1.00 0.00 C ATOM 438 C VAL A 28 12.524 1.272 2.180 1.00 0.00 C ATOM 439 O VAL A 28 12.474 0.805 1.043 1.00 0.00 O ATOM 440 CB VAL A 28 14.547 1.763 3.656 1.00 0.00 C ATOM 441 CG1 VAL A 28 14.660 0.238 3.608 1.00 0.00 C ATOM 442 CG2 VAL A 28 15.925 2.419 3.555 1.00 0.00 C ATOM 0 H VAL A 28 11.987 3.465 3.141 1.00 0.00 H new ATOM 0 HA VAL A 28 14.230 2.438 1.675 1.00 0.00 H new ATOM 0 HB VAL A 28 14.116 2.037 4.619 1.00 0.00 H new ATOM 0 HG11 VAL A 28 15.330 -0.102 4.398 1.00 0.00 H new ATOM 0 HG12 VAL A 28 13.674 -0.205 3.752 1.00 0.00 H new ATOM 0 HG13 VAL A 28 15.057 -0.067 2.640 1.00 0.00 H new ATOM 0 HG21 VAL A 28 16.569 2.036 4.346 1.00 0.00 H new ATOM 0 HG22 VAL A 28 16.366 2.191 2.585 1.00 0.00 H new ATOM 0 HG23 VAL A 28 15.823 3.499 3.662 1.00 0.00 H new ATOM 452 N VAL A 29 11.679 0.968 3.154 1.00 0.00 N ATOM 453 CA VAL A 29 10.595 0.026 2.937 1.00 0.00 C ATOM 454 C VAL A 29 9.257 0.733 3.169 1.00 0.00 C ATOM 455 O VAL A 29 8.197 0.157 2.930 1.00 0.00 O ATOM 456 CB VAL A 29 10.783 -1.204 3.827 1.00 0.00 C ATOM 457 CG1 VAL A 29 9.910 -1.112 5.081 1.00 0.00 C ATOM 458 CG2 VAL A 29 10.497 -2.491 3.052 1.00 0.00 C ATOM 0 H VAL A 29 11.723 1.358 4.096 1.00 0.00 H new ATOM 0 HA VAL A 29 10.600 -0.331 1.907 1.00 0.00 H new ATOM 0 HB VAL A 29 11.825 -1.231 4.146 1.00 0.00 H new ATOM 0 HG11 VAL A 29 10.063 -1.999 5.696 1.00 0.00 H new ATOM 0 HG12 VAL A 29 10.184 -0.224 5.650 1.00 0.00 H new ATOM 0 HG13 VAL A 29 8.861 -1.048 4.790 1.00 0.00 H new ATOM 0 HG21 VAL A 29 10.638 -3.350 3.708 1.00 0.00 H new ATOM 0 HG22 VAL A 29 9.469 -2.477 2.689 1.00 0.00 H new ATOM 0 HG23 VAL A 29 11.180 -2.565 2.205 1.00 0.00 H new ATOM 468 N ALA A 30 9.351 1.971 3.632 1.00 0.00 N ATOM 469 CA ALA A 30 8.162 2.762 3.899 1.00 0.00 C ATOM 470 C ALA A 30 7.526 3.182 2.572 1.00 0.00 C ATOM 471 O ALA A 30 6.587 2.543 2.100 1.00 0.00 O ATOM 472 CB ALA A 30 8.532 3.961 4.774 1.00 0.00 C ATOM 0 H ALA A 30 10.232 2.445 3.829 1.00 0.00 H new ATOM 0 HA ALA A 30 7.425 2.175 4.447 1.00 0.00 H new ATOM 0 HB1 ALA A 30 7.640 4.554 4.974 1.00 0.00 H new ATOM 0 HB2 ALA A 30 8.952 3.608 5.716 1.00 0.00 H new ATOM 0 HB3 ALA A 30 9.268 4.576 4.256 1.00 0.00 H new