USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 166 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 5 ASN : amide:sc= -0.29 K(o=-0.29,f=-3.8!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 170:sc= -0.876 (180deg=-1.39!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -166:sc=-0.00483 (180deg=-0.162) USER MOD ----------------------------------------------------------------- ATOM 34 N ALA A 3 4.916 1.311 1.375 1.00 0.00 N ATOM 35 CA ALA A 3 5.934 2.353 1.469 1.00 0.00 C ATOM 36 C ALA A 3 7.268 1.773 1.900 1.00 0.00 C ATOM 37 O ALA A 3 8.323 2.258 1.488 1.00 0.00 O ATOM 38 CB ALA A 3 5.503 3.425 2.472 1.00 0.00 C ATOM 0 HA ALA A 3 6.047 2.799 0.481 1.00 0.00 H new ATOM 0 HB1 ALA A 3 6.271 4.196 2.533 1.00 0.00 H new ATOM 0 HB2 ALA A 3 4.564 3.873 2.145 1.00 0.00 H new ATOM 0 HB3 ALA A 3 5.366 2.971 3.453 1.00 0.00 H new ATOM 44 N ARG A 4 7.231 0.736 2.723 1.00 0.00 N ATOM 45 CA ARG A 4 8.469 0.126 3.179 1.00 0.00 C ATOM 46 C ARG A 4 9.347 -0.214 1.988 1.00 0.00 C ATOM 47 O ARG A 4 10.539 0.096 1.975 1.00 0.00 O ATOM 48 CB ARG A 4 8.191 -1.151 3.963 1.00 0.00 C ATOM 49 CG ARG A 4 7.183 -0.872 5.077 1.00 0.00 C ATOM 50 CD ARG A 4 6.764 -2.196 5.690 1.00 0.00 C ATOM 51 NE ARG A 4 6.051 -2.951 4.690 1.00 0.00 N ATOM 52 CZ ARG A 4 5.948 -4.278 4.750 1.00 0.00 C ATOM 53 NH1 ARG A 4 5.282 -4.923 3.839 1.00 0.00 N1+ ATOM 54 NH2 ARG A 4 6.516 -4.933 5.717 1.00 0.00 N ATOM 0 H ARG A 4 6.378 0.308 3.082 1.00 0.00 H new ATOM 0 HA ARG A 4 8.976 0.840 3.828 1.00 0.00 H new ATOM 0 HB2 ARG A 4 7.803 -1.920 3.295 1.00 0.00 H new ATOM 0 HB3 ARG A 4 9.118 -1.535 4.388 1.00 0.00 H new ATOM 0 HG2 ARG A 4 7.626 -0.227 5.836 1.00 0.00 H new ATOM 0 HG3 ARG A 4 6.315 -0.347 4.679 1.00 0.00 H new ATOM 0 HD2 ARG A 4 7.638 -2.750 6.032 1.00 0.00 H new ATOM 0 HD3 ARG A 4 6.132 -2.028 6.562 1.00 0.00 H new ATOM 0 HE ARG A 4 5.613 -2.455 3.914 1.00 0.00 H new ATOM 0 HH11 ARG A 4 4.837 -4.413 3.076 1.00 0.00 H new ATOM 0 HH12 ARG A 4 5.205 -5.939 3.887 1.00 0.00 H new ATOM 0 HH21 ARG A 4 7.042 -4.432 6.433 1.00 0.00 H new ATOM 0 HH22 ARG A 4 6.436 -5.949 5.761 1.00 0.00 H new ATOM 68 N ASN A 5 8.752 -0.853 0.982 1.00 0.00 N ATOM 69 CA ASN A 5 9.508 -1.225 -0.209 1.00 0.00 C ATOM 70 C ASN A 5 10.236 -0.003 -0.748 1.00 0.00 C ATOM 71 O ASN A 5 11.391 -0.085 -1.177 1.00 0.00 O ATOM 72 CB ASN A 5 8.580 -1.805 -1.286 1.00 0.00 C ATOM 73 CG ASN A 5 9.321 -2.863 -2.098 1.00 0.00 C ATOM 74 OD1 ASN A 5 10.446 -3.234 -1.762 1.00 0.00 O ATOM 75 ND2 ASN A 5 8.755 -3.380 -3.146 1.00 0.00 N ATOM 0 H ASN A 5 7.767 -1.119 0.967 1.00 0.00 H new ATOM 0 HA ASN A 5 10.234 -1.992 0.061 1.00 0.00 H new ATOM 0 HB2 ASN A 5 7.698 -2.244 -0.820 1.00 0.00 H new ATOM 0 HB3 ASN A 5 8.230 -1.009 -1.943 1.00 0.00 H new ATOM 0 HD21 ASN A 5 9.242 -4.092 -3.690 1.00 0.00 H new ATOM 0 HD22 ASN A 5 7.823 -3.074 -3.426 1.00 0.00 H new ATOM 82 N LYS A 6 9.555 1.130 -0.701 1.00 0.00 N ATOM 83 CA LYS A 6 10.132 2.384 -1.163 1.00 0.00 C ATOM 84 C LYS A 6 11.263 2.809 -0.235 1.00 0.00 C ATOM 85 O LYS A 6 12.344 3.184 -0.688 1.00 0.00 O ATOM 86 CB LYS A 6 9.055 3.478 -1.199 1.00 0.00 C ATOM 87 CG LYS A 6 9.015 4.114 -2.592 1.00 0.00 C ATOM 88 CD LYS A 6 10.209 5.059 -2.762 1.00 0.00 C ATOM 89 CE LYS A 6 9.893 6.407 -2.106 1.00 0.00 C ATOM 90 NZ LYS A 6 10.828 7.447 -2.615 1.00 0.00 N1+ ATOM 0 H LYS A 6 8.601 1.208 -0.348 1.00 0.00 H new ATOM 0 HA LYS A 6 10.528 2.239 -2.168 1.00 0.00 H new ATOM 0 HB2 LYS A 6 8.082 3.052 -0.954 1.00 0.00 H new ATOM 0 HB3 LYS A 6 9.269 4.238 -0.447 1.00 0.00 H new ATOM 0 HG2 LYS A 6 9.041 3.338 -3.357 1.00 0.00 H new ATOM 0 HG3 LYS A 6 8.083 4.663 -2.725 1.00 0.00 H new ATOM 0 HD2 LYS A 6 11.099 4.622 -2.309 1.00 0.00 H new ATOM 0 HD3 LYS A 6 10.427 5.200 -3.821 1.00 0.00 H new ATOM 0 HE2 LYS A 6 8.864 6.694 -2.321 1.00 0.00 H new ATOM 0 HE3 LYS A 6 9.981 6.324 -1.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 10.609 8.360 -2.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 11.806 7.175 -2.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 10.723 7.534 -3.646 1.00 0.00 H new ATOM 104 N ILE A 7 11.000 2.765 1.063 1.00 0.00 N ATOM 105 CA ILE A 7 11.999 3.168 2.044 1.00 0.00 C ATOM 106 C ILE A 7 13.184 2.207 2.055 1.00 0.00 C ATOM 107 O ILE A 7 14.339 2.641 2.043 1.00 0.00 O ATOM 108 CB ILE A 7 11.363 3.215 3.440 1.00 0.00 C ATOM 109 CG1 ILE A 7 10.105 4.091 3.407 1.00 0.00 C ATOM 110 CG2 ILE A 7 12.361 3.797 4.442 1.00 0.00 C ATOM 111 CD1 ILE A 7 10.497 5.567 3.350 1.00 0.00 C ATOM 0 H ILE A 7 10.112 2.457 1.460 1.00 0.00 H new ATOM 0 HA ILE A 7 12.364 4.157 1.769 1.00 0.00 H new ATOM 0 HB ILE A 7 11.092 2.204 3.743 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.496 3.834 2.540 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.497 3.902 4.291 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.906 3.829 5.432 1.00 0.00 H new ATOM 0 HG22 ILE A 7 13.253 3.171 4.473 1.00 0.00 H new ATOM 0 HG23 ILE A 7 12.636 4.806 4.137 1.00 0.00 H new ATOM 0 HD11 ILE A 7 9.597 6.182 3.327 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.087 5.821 4.230 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.086 5.753 2.452 1.00 0.00 H new ATOM 123 N LEU A 8 12.911 0.906 2.070 1.00 0.00 N ATOM 124 CA LEU A 8 13.996 -0.066 2.081 1.00 0.00 C ATOM 125 C LEU A 8 14.752 -0.007 0.762 1.00 0.00 C ATOM 126 O LEU A 8 15.978 -0.121 0.736 1.00 0.00 O ATOM 127 CB LEU A 8 13.479 -1.488 2.351 1.00 0.00 C ATOM 128 CG LEU A 8 12.596 -1.993 1.200 1.00 0.00 C ATOM 129 CD1 LEU A 8 13.467 -2.678 0.142 1.00 0.00 C ATOM 130 CD2 LEU A 8 11.583 -3.003 1.758 1.00 0.00 C ATOM 0 H LEU A 8 11.972 0.508 2.075 1.00 0.00 H new ATOM 0 HA LEU A 8 14.676 0.189 2.894 1.00 0.00 H new ATOM 0 HB2 LEU A 8 14.323 -2.164 2.487 1.00 0.00 H new ATOM 0 HB3 LEU A 8 12.909 -1.499 3.280 1.00 0.00 H new ATOM 0 HG LEU A 8 12.073 -1.153 0.743 1.00 0.00 H new ATOM 0 HD11 LEU A 8 12.837 -3.035 -0.673 1.00 0.00 H new ATOM 0 HD12 LEU A 8 14.194 -1.966 -0.247 1.00 0.00 H new ATOM 0 HD13 LEU A 8 13.990 -3.522 0.592 1.00 0.00 H new ATOM 0 HD21 LEU A 8 10.950 -3.368 0.949 1.00 0.00 H new ATOM 0 HD22 LEU A 8 12.115 -3.841 2.209 1.00 0.00 H new ATOM 0 HD23 LEU A 8 10.963 -2.518 2.512 1.00 0.00 H new ATOM 142 N GLY A 9 14.024 0.202 -0.325 1.00 0.00 N ATOM 143 CA GLY A 9 14.658 0.303 -1.631 1.00 0.00 C ATOM 144 C GLY A 9 15.613 1.484 -1.639 1.00 0.00 C ATOM 145 O GLY A 9 16.764 1.365 -2.055 1.00 0.00 O ATOM 0 H GLY A 9 13.009 0.304 -0.330 1.00 0.00 H new ATOM 0 HA2 GLY A 9 15.198 -0.617 -1.857 1.00 0.00 H new ATOM 0 HA3 GLY A 9 13.902 0.428 -2.406 1.00 0.00 H new ATOM 149 N LYS A 10 15.128 2.621 -1.155 1.00 0.00 N ATOM 150 CA LYS A 10 15.943 3.824 -1.100 1.00 0.00 C ATOM 151 C LYS A 10 17.173 3.579 -0.231 1.00 0.00 C ATOM 152 O LYS A 10 18.276 4.017 -0.562 1.00 0.00 O ATOM 153 CB LYS A 10 15.110 4.993 -0.534 1.00 0.00 C ATOM 154 CG LYS A 10 16.023 6.151 -0.104 1.00 0.00 C ATOM 155 CD LYS A 10 16.743 6.732 -1.328 1.00 0.00 C ATOM 156 CE LYS A 10 17.362 8.097 -0.986 1.00 0.00 C ATOM 157 NZ LYS A 10 17.301 8.344 0.486 1.00 0.00 N1+ ATOM 0 H LYS A 10 14.179 2.733 -0.797 1.00 0.00 H new ATOM 0 HA LYS A 10 16.273 4.082 -2.106 1.00 0.00 H new ATOM 0 HB2 LYS A 10 14.403 5.341 -1.287 1.00 0.00 H new ATOM 0 HB3 LYS A 10 14.524 4.649 0.318 1.00 0.00 H new ATOM 0 HG2 LYS A 10 15.434 6.927 0.385 1.00 0.00 H new ATOM 0 HG3 LYS A 10 16.753 5.798 0.625 1.00 0.00 H new ATOM 0 HD2 LYS A 10 17.522 6.045 -1.660 1.00 0.00 H new ATOM 0 HD3 LYS A 10 16.040 6.841 -2.154 1.00 0.00 H new ATOM 0 HE2 LYS A 10 18.398 8.128 -1.323 1.00 0.00 H new ATOM 0 HE3 LYS A 10 16.830 8.887 -1.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 17.869 9.183 0.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 16.313 8.503 0.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 17.678 7.518 0.993 1.00 0.00 H new ATOM 171 N ILE A 11 16.979 2.889 0.882 1.00 0.00 N ATOM 172 CA ILE A 11 18.079 2.612 1.795 1.00 0.00 C ATOM 173 C ILE A 11 18.952 1.462 1.289 1.00 0.00 C ATOM 174 O ILE A 11 20.139 1.390 1.609 1.00 0.00 O ATOM 175 CB ILE A 11 17.524 2.260 3.182 1.00 0.00 C ATOM 176 CG1 ILE A 11 16.706 3.443 3.728 1.00 0.00 C ATOM 177 CG2 ILE A 11 18.673 1.944 4.146 1.00 0.00 C ATOM 178 CD1 ILE A 11 17.552 4.293 4.687 1.00 0.00 C ATOM 0 H ILE A 11 16.077 2.512 1.174 1.00 0.00 H new ATOM 0 HA ILE A 11 18.698 3.507 1.856 1.00 0.00 H new ATOM 0 HB ILE A 11 16.883 1.383 3.093 1.00 0.00 H new ATOM 0 HG12 ILE A 11 16.354 4.060 2.901 1.00 0.00 H new ATOM 0 HG13 ILE A 11 15.822 3.072 4.247 1.00 0.00 H new ATOM 0 HG21 ILE A 11 18.267 1.696 5.127 1.00 0.00 H new ATOM 0 HG22 ILE A 11 19.245 1.098 3.765 1.00 0.00 H new ATOM 0 HG23 ILE A 11 19.325 2.813 4.233 1.00 0.00 H new ATOM 0 HD11 ILE A 11 16.954 5.124 5.061 1.00 0.00 H new ATOM 0 HD12 ILE A 11 17.882 3.678 5.524 1.00 0.00 H new ATOM 0 HD13 ILE A 11 18.422 4.682 4.158 1.00 0.00 H new ATOM 190 N LEU A 12 18.361 0.547 0.533 1.00 0.00 N ATOM 191 CA LEU A 12 19.115 -0.608 0.047 1.00 0.00 C ATOM 192 C LEU A 12 20.343 -0.186 -0.747 1.00 0.00 C ATOM 193 O LEU A 12 21.441 -0.697 -0.518 1.00 0.00 O ATOM 194 CB LEU A 12 18.228 -1.505 -0.828 1.00 0.00 C ATOM 195 CG LEU A 12 17.657 -2.651 0.017 1.00 0.00 C ATOM 196 CD1 LEU A 12 16.618 -3.413 -0.802 1.00 0.00 C ATOM 197 CD2 LEU A 12 18.782 -3.610 0.430 1.00 0.00 C ATOM 0 H LEU A 12 17.383 0.576 0.246 1.00 0.00 H new ATOM 0 HA LEU A 12 19.446 -1.165 0.923 1.00 0.00 H new ATOM 0 HB2 LEU A 12 17.416 -0.920 -1.260 1.00 0.00 H new ATOM 0 HB3 LEU A 12 18.808 -1.907 -1.659 1.00 0.00 H new ATOM 0 HG LEU A 12 17.192 -2.239 0.913 1.00 0.00 H new ATOM 0 HD11 LEU A 12 16.210 -4.228 -0.204 1.00 0.00 H new ATOM 0 HD12 LEU A 12 15.813 -2.736 -1.089 1.00 0.00 H new ATOM 0 HD13 LEU A 12 17.088 -3.819 -1.698 1.00 0.00 H new ATOM 0 HD21 LEU A 12 18.367 -4.420 1.030 1.00 0.00 H new ATOM 0 HD22 LEU A 12 19.254 -4.023 -0.462 1.00 0.00 H new ATOM 0 HD23 LEU A 12 19.525 -3.069 1.016 1.00 0.00 H new ATOM 209 N ARG A 13 20.166 0.742 -1.672 1.00 0.00 N ATOM 210 CA ARG A 13 21.287 1.208 -2.482 1.00 0.00 C ATOM 211 C ARG A 13 22.367 1.796 -1.576 1.00 0.00 C ATOM 212 O ARG A 13 23.553 1.786 -1.910 1.00 0.00 O ATOM 213 CB ARG A 13 20.822 2.267 -3.497 1.00 0.00 C ATOM 214 CG ARG A 13 19.285 2.351 -3.513 1.00 0.00 C ATOM 215 CD ARG A 13 18.671 1.063 -4.092 1.00 0.00 C ATOM 216 NE ARG A 13 19.652 0.309 -4.876 1.00 0.00 N ATOM 217 CZ ARG A 13 19.287 -0.385 -5.956 1.00 0.00 C ATOM 218 NH1 ARG A 13 20.179 -1.034 -6.645 1.00 0.00 N1+ ATOM 219 NH2 ARG A 13 18.034 -0.434 -6.313 1.00 0.00 N ATOM 0 H ARG A 13 19.271 1.185 -1.882 1.00 0.00 H new ATOM 0 HA ARG A 13 21.696 0.360 -3.032 1.00 0.00 H new ATOM 0 HB2 ARG A 13 21.244 3.238 -3.239 1.00 0.00 H new ATOM 0 HB3 ARG A 13 21.190 2.014 -4.491 1.00 0.00 H new ATOM 0 HG2 ARG A 13 18.915 2.512 -2.500 1.00 0.00 H new ATOM 0 HG3 ARG A 13 18.970 3.208 -4.108 1.00 0.00 H new ATOM 0 HD2 ARG A 13 18.296 0.440 -3.280 1.00 0.00 H new ATOM 0 HD3 ARG A 13 17.817 1.316 -4.721 1.00 0.00 H new ATOM 0 HE ARG A 13 20.632 0.314 -4.591 1.00 0.00 H new ATOM 0 HH11 ARG A 13 21.158 -1.013 -6.360 1.00 0.00 H new ATOM 0 HH12 ARG A 13 19.899 -1.564 -7.470 1.00 0.00 H new ATOM 0 HH21 ARG A 13 17.328 0.059 -5.766 1.00 0.00 H new ATOM 0 HH22 ARG A 13 17.759 -0.966 -7.139 1.00 0.00 H new ATOM 233 N LYS A 14 21.940 2.302 -0.423 1.00 0.00 N ATOM 234 CA LYS A 14 22.862 2.892 0.539 1.00 0.00 C ATOM 235 C LYS A 14 23.670 1.809 1.233 1.00 0.00 C ATOM 236 O LYS A 14 24.851 1.999 1.520 1.00 0.00 O ATOM 237 CB LYS A 14 22.100 3.714 1.582 1.00 0.00 C ATOM 238 CG LYS A 14 20.959 4.483 0.901 1.00 0.00 C ATOM 239 CD LYS A 14 21.526 5.491 -0.110 1.00 0.00 C ATOM 240 CE LYS A 14 20.493 5.760 -1.212 1.00 0.00 C ATOM 241 NZ LYS A 14 21.110 6.588 -2.280 1.00 0.00 N1+ ATOM 0 H LYS A 14 20.962 2.315 -0.133 1.00 0.00 H new ATOM 0 HA LYS A 14 23.541 3.551 -0.003 1.00 0.00 H new ATOM 0 HB2 LYS A 14 21.699 3.058 2.354 1.00 0.00 H new ATOM 0 HB3 LYS A 14 22.777 4.411 2.076 1.00 0.00 H new ATOM 0 HG2 LYS A 14 20.292 3.785 0.394 1.00 0.00 H new ATOM 0 HG3 LYS A 14 20.364 5.005 1.651 1.00 0.00 H new ATOM 0 HD2 LYS A 14 21.782 6.422 0.396 1.00 0.00 H new ATOM 0 HD3 LYS A 14 22.445 5.102 -0.548 1.00 0.00 H new ATOM 0 HE2 LYS A 14 20.136 4.818 -1.628 1.00 0.00 H new ATOM 0 HE3 LYS A 14 19.626 6.273 -0.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 20.409 6.770 -3.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 21.430 7.492 -1.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 21.924 6.082 -2.685 1.00 0.00 H new ATOM 255 N ILE A 15 23.034 0.676 1.496 1.00 0.00 N ATOM 256 CA ILE A 15 23.719 -0.426 2.156 1.00 0.00 C ATOM 257 C ILE A 15 24.989 -0.771 1.382 1.00 0.00 C ATOM 258 O ILE A 15 26.051 -0.976 1.974 1.00 0.00 O ATOM 259 CB ILE A 15 22.798 -1.654 2.232 1.00 0.00 C ATOM 260 CG1 ILE A 15 21.504 -1.288 2.983 1.00 0.00 C ATOM 261 CG2 ILE A 15 23.512 -2.792 2.978 1.00 0.00 C ATOM 262 CD1 ILE A 15 21.843 -0.865 4.418 1.00 0.00 C ATOM 0 H ILE A 15 22.057 0.497 1.266 1.00 0.00 H new ATOM 0 HA ILE A 15 23.984 -0.128 3.170 1.00 0.00 H new ATOM 0 HB ILE A 15 22.553 -1.978 1.221 1.00 0.00 H new ATOM 0 HG12 ILE A 15 20.989 -0.478 2.467 1.00 0.00 H new ATOM 0 HG13 ILE A 15 20.825 -2.141 2.995 1.00 0.00 H new ATOM 0 HG21 ILE A 15 22.856 -3.661 3.030 1.00 0.00 H new ATOM 0 HG22 ILE A 15 24.426 -3.058 2.447 1.00 0.00 H new ATOM 0 HG23 ILE A 15 23.762 -2.465 3.987 1.00 0.00 H new ATOM 0 HD11 ILE A 15 20.926 -0.606 4.947 1.00 0.00 H new ATOM 0 HD12 ILE A 15 22.339 -1.688 4.932 1.00 0.00 H new ATOM 0 HD13 ILE A 15 22.505 0.001 4.395 1.00 0.00 H new ATOM 274 N ALA A 16 24.876 -0.814 0.057 1.00 0.00 N ATOM 275 CA ALA A 16 26.028 -1.120 -0.785 1.00 0.00 C ATOM 276 C ALA A 16 27.141 -0.116 -0.523 1.00 0.00 C ATOM 277 O ALA A 16 28.315 -0.477 -0.441 1.00 0.00 O ATOM 278 CB ALA A 16 25.629 -1.068 -2.263 1.00 0.00 C ATOM 0 H ALA A 16 24.009 -0.643 -0.452 1.00 0.00 H new ATOM 0 HA ALA A 16 26.381 -2.123 -0.546 1.00 0.00 H new ATOM 0 HB1 ALA A 16 26.496 -1.298 -2.882 1.00 0.00 H new ATOM 0 HB2 ALA A 16 24.843 -1.799 -2.454 1.00 0.00 H new ATOM 0 HB3 ALA A 16 25.264 -0.070 -2.506 1.00 0.00 H new ATOM 284 N ALA A 17 26.761 1.147 -0.389 1.00 0.00 N ATOM 285 CA ALA A 17 27.727 2.203 -0.124 1.00 0.00 C ATOM 286 C ALA A 17 28.134 2.181 1.345 1.00 0.00 C ATOM 287 O ALA A 17 29.303 2.380 1.681 1.00 0.00 O ATOM 288 CB ALA A 17 27.125 3.568 -0.480 1.00 0.00 C ATOM 0 H ALA A 17 25.794 1.464 -0.459 1.00 0.00 H new ATOM 0 HA ALA A 17 28.611 2.035 -0.739 1.00 0.00 H new ATOM 0 HB1 ALA A 17 27.855 4.352 -0.278 1.00 0.00 H new ATOM 0 HB2 ALA A 17 26.859 3.584 -1.537 1.00 0.00 H new ATOM 0 HB3 ALA A 17 26.233 3.740 0.122 1.00 0.00 H new ATOM 294 N PHE A 18 27.158 1.948 2.208 1.00 0.00 N ATOM 295 CA PHE A 18 27.399 1.911 3.646 1.00 0.00 C ATOM 296 C PHE A 18 28.314 0.735 4.000 1.00 0.00 C ATOM 297 O PHE A 18 29.265 0.889 4.772 1.00 0.00 O ATOM 298 CB PHE A 18 26.046 1.817 4.378 1.00 0.00 C ATOM 299 CG PHE A 18 26.158 0.956 5.619 1.00 0.00 C ATOM 300 CD1 PHE A 18 25.733 -0.374 5.586 1.00 0.00 C ATOM 301 CD2 PHE A 18 26.687 1.490 6.799 1.00 0.00 C ATOM 302 CE1 PHE A 18 25.844 -1.174 6.729 1.00 0.00 C ATOM 303 CE2 PHE A 18 26.797 0.691 7.941 1.00 0.00 C ATOM 304 CZ PHE A 18 26.376 -0.639 7.908 1.00 0.00 C ATOM 0 H PHE A 18 26.188 1.781 1.939 1.00 0.00 H new ATOM 0 HA PHE A 18 27.905 2.823 3.964 1.00 0.00 H new ATOM 0 HB2 PHE A 18 25.708 2.816 4.654 1.00 0.00 H new ATOM 0 HB3 PHE A 18 25.294 1.399 3.708 1.00 0.00 H new ATOM 0 HD1 PHE A 18 25.318 -0.786 4.678 1.00 0.00 H new ATOM 0 HD2 PHE A 18 27.011 2.520 6.828 1.00 0.00 H new ATOM 0 HE1 PHE A 18 25.519 -2.204 6.701 1.00 0.00 H new ATOM 0 HE2 PHE A 18 27.208 1.104 8.850 1.00 0.00 H new ATOM 0 HZ PHE A 18 26.461 -1.255 8.791 1.00 0.00 H new ATOM 314 N LYS A 19 28.031 -0.428 3.421 1.00 0.00 N ATOM 315 CA LYS A 19 28.844 -1.617 3.664 1.00 0.00 C ATOM 316 C LYS A 19 29.160 -2.305 2.340 1.00 0.00 C ATOM 317 O LYS A 19 28.746 -3.445 2.108 1.00 0.00 O ATOM 318 CB LYS A 19 28.103 -2.591 4.588 1.00 0.00 C ATOM 319 CG LYS A 19 28.410 -2.261 6.054 1.00 0.00 C ATOM 320 CD LYS A 19 29.812 -2.752 6.426 1.00 0.00 C ATOM 321 CE LYS A 19 30.093 -2.397 7.884 1.00 0.00 C ATOM 322 NZ LYS A 19 30.348 -0.935 8.004 1.00 0.00 N1+ ATOM 0 H LYS A 19 27.249 -0.573 2.783 1.00 0.00 H new ATOM 0 HA LYS A 19 29.773 -1.313 4.146 1.00 0.00 H new ATOM 0 HB2 LYS A 19 27.029 -2.528 4.410 1.00 0.00 H new ATOM 0 HB3 LYS A 19 28.404 -3.615 4.367 1.00 0.00 H new ATOM 0 HG2 LYS A 19 28.339 -1.185 6.214 1.00 0.00 H new ATOM 0 HG3 LYS A 19 27.669 -2.729 6.702 1.00 0.00 H new ATOM 0 HD2 LYS A 19 29.884 -3.830 6.280 1.00 0.00 H new ATOM 0 HD3 LYS A 19 30.557 -2.292 5.776 1.00 0.00 H new ATOM 0 HE2 LYS A 19 29.245 -2.680 8.507 1.00 0.00 H new ATOM 0 HE3 LYS A 19 30.955 -2.957 8.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 30.767 -0.731 8.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 31.004 -0.634 7.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 29.451 -0.417 7.907 1.00 0.00 H new