USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 247 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 1 GLY N :NH3+ -175:sc= -0.0753 (180deg=-0.18) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 73:sc= 1.25 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -44:sc= 0.0859 USER MOD Single : A 28 SER OG : rot -36:sc= 0.605 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.183 1.304 -0.059 1.00 13.22 N ATOM 2 CA GLY A 1 2.170 0.255 0.113 1.00 31.45 C ATOM 3 C GLY A 1 1.893 -0.951 -0.762 1.00 71.32 C ATOM 4 O GLY A 1 2.779 -1.773 -0.997 1.00 73.54 O ATOM 0 H1 GLY A 1 1.463 2.138 0.496 1.00 13.22 H new ATOM 0 H2 GLY A 1 1.122 1.562 -1.065 1.00 13.22 H new ATOM 0 H3 GLY A 1 0.256 0.965 0.269 1.00 13.22 H new ATOM 0 HA2 GLY A 1 3.159 0.649 -0.120 1.00 31.45 H new ATOM 0 HA3 GLY A 1 2.188 -0.055 1.158 1.00 31.45 H new ATOM 8 N PHE A 2 0.660 -1.059 -1.245 1.00 53.04 N ATOM 9 CA PHE A 2 0.267 -2.175 -2.098 1.00 63.00 C ATOM 10 C PHE A 2 0.939 -2.078 -3.464 1.00 44.05 C ATOM 11 O PHE A 2 0.897 -3.018 -4.258 1.00 22.51 O ATOM 12 CB PHE A 2 -1.253 -2.206 -2.266 1.00 72.11 C ATOM 13 CG PHE A 2 -1.918 -3.314 -1.501 1.00 33.41 C ATOM 14 CD1 PHE A 2 -2.043 -3.245 -0.123 1.00 12.43 C ATOM 15 CD2 PHE A 2 -2.419 -4.426 -2.160 1.00 0.42 C ATOM 16 CE1 PHE A 2 -2.654 -4.263 0.584 1.00 71.43 C ATOM 17 CE2 PHE A 2 -3.031 -5.447 -1.459 1.00 33.43 C ATOM 18 CZ PHE A 2 -3.150 -5.366 -0.085 1.00 42.52 C ATOM 0 H PHE A 2 -0.085 -0.387 -1.060 1.00 53.04 H new ATOM 0 HA PHE A 2 0.591 -3.098 -1.618 1.00 63.00 H new ATOM 0 HB2 PHE A 2 -1.666 -1.251 -1.940 1.00 72.11 H new ATOM 0 HB3 PHE A 2 -1.492 -2.312 -3.324 1.00 72.11 H new ATOM 0 HD1 PHE A 2 -1.658 -2.385 0.405 1.00 12.43 H new ATOM 0 HD2 PHE A 2 -2.330 -4.495 -3.234 1.00 0.42 H new ATOM 0 HE1 PHE A 2 -2.744 -4.197 1.658 1.00 71.43 H new ATOM 0 HE2 PHE A 2 -3.416 -6.308 -1.985 1.00 33.43 H new ATOM 0 HZ PHE A 2 -3.629 -6.162 0.465 1.00 42.52 H new ATOM 28 N PHE A 3 1.559 -0.933 -3.733 1.00 31.25 N ATOM 29 CA PHE A 3 2.239 -0.711 -5.003 1.00 60.32 C ATOM 30 C PHE A 3 3.754 -0.739 -4.822 1.00 32.45 C ATOM 31 O PHE A 3 4.503 -0.867 -5.789 1.00 64.40 O ATOM 32 CB PHE A 3 1.811 0.628 -5.608 1.00 24.33 C ATOM 33 CG PHE A 3 2.188 0.780 -7.054 1.00 1.23 C ATOM 34 CD1 PHE A 3 1.476 0.120 -8.042 1.00 61.11 C ATOM 35 CD2 PHE A 3 3.254 1.584 -7.425 1.00 12.24 C ATOM 36 CE1 PHE A 3 1.821 0.258 -9.373 1.00 62.12 C ATOM 37 CE2 PHE A 3 3.603 1.726 -8.754 1.00 44.43 C ATOM 38 CZ PHE A 3 2.885 1.063 -9.730 1.00 3.11 C ATOM 0 H PHE A 3 1.604 -0.145 -3.087 1.00 31.25 H new ATOM 0 HA PHE A 3 1.957 -1.516 -5.682 1.00 60.32 H new ATOM 0 HB2 PHE A 3 0.731 0.733 -5.509 1.00 24.33 H new ATOM 0 HB3 PHE A 3 2.264 1.438 -5.036 1.00 24.33 H new ATOM 0 HD1 PHE A 3 0.642 -0.509 -7.769 1.00 61.11 H new ATOM 0 HD2 PHE A 3 3.818 2.106 -6.666 1.00 12.24 H new ATOM 0 HE1 PHE A 3 1.259 -0.263 -10.134 1.00 62.12 H new ATOM 0 HE2 PHE A 3 4.437 2.355 -9.030 1.00 44.43 H new ATOM 0 HZ PHE A 3 3.155 1.174 -10.770 1.00 3.11 H new ATOM 48 N ALA A 4 4.196 -0.618 -3.574 1.00 64.33 N ATOM 49 CA ALA A 4 5.621 -0.631 -3.265 1.00 33.35 C ATOM 50 C ALA A 4 5.963 -1.765 -2.304 1.00 64.11 C ATOM 51 O ALA A 4 7.037 -1.777 -1.700 1.00 35.54 O ATOM 52 CB ALA A 4 6.045 0.707 -2.678 1.00 23.35 C ATOM 0 H ALA A 4 3.589 -0.510 -2.762 1.00 64.33 H new ATOM 0 HA ALA A 4 6.168 -0.798 -4.193 1.00 33.35 H new ATOM 0 HB1 ALA A 4 7.111 0.684 -2.452 1.00 23.35 H new ATOM 0 HB2 ALA A 4 5.844 1.500 -3.398 1.00 23.35 H new ATOM 0 HB3 ALA A 4 5.484 0.897 -1.763 1.00 23.35 H new ATOM 58 N LEU A 5 5.046 -2.716 -2.167 1.00 53.23 N ATOM 59 CA LEU A 5 5.251 -3.855 -1.279 1.00 54.30 C ATOM 60 C LEU A 5 6.119 -4.916 -1.946 1.00 62.32 C ATOM 61 O LEU A 5 6.614 -5.831 -1.287 1.00 72.53 O ATOM 62 CB LEU A 5 3.905 -4.460 -0.875 1.00 61.33 C ATOM 63 CG LEU A 5 3.958 -5.851 -0.242 1.00 0.13 C ATOM 64 CD1 LEU A 5 2.835 -6.019 0.770 1.00 25.44 C ATOM 65 CD2 LEU A 5 3.879 -6.929 -1.313 1.00 53.52 C ATOM 0 H LEU A 5 4.153 -2.721 -2.660 1.00 53.23 H new ATOM 0 HA LEU A 5 5.766 -3.500 -0.386 1.00 54.30 H new ATOM 0 HB2 LEU A 5 3.420 -3.781 -0.173 1.00 61.33 H new ATOM 0 HB3 LEU A 5 3.271 -4.509 -1.760 1.00 61.33 H new ATOM 0 HG LEU A 5 4.909 -5.956 0.280 1.00 0.13 H new ATOM 0 HD11 LEU A 5 2.888 -7.015 1.210 1.00 25.44 H new ATOM 0 HD12 LEU A 5 2.937 -5.269 1.555 1.00 25.44 H new ATOM 0 HD13 LEU A 5 1.874 -5.894 0.271 1.00 25.44 H new ATOM 0 HD21 LEU A 5 3.918 -7.912 -0.843 1.00 53.52 H new ATOM 0 HD22 LEU A 5 2.944 -6.827 -1.864 1.00 53.52 H new ATOM 0 HD23 LEU A 5 4.718 -6.821 -2.000 1.00 53.52 H new ATOM 77 N ILE A 6 6.302 -4.786 -3.256 1.00 30.31 N ATOM 78 CA ILE A 6 7.114 -5.733 -4.011 1.00 52.50 C ATOM 79 C ILE A 6 8.564 -5.709 -3.542 1.00 24.54 C ATOM 80 O ILE A 6 9.148 -6.738 -3.198 1.00 42.43 O ATOM 81 CB ILE A 6 7.070 -5.432 -5.521 1.00 32.40 C ATOM 82 CG1 ILE A 6 5.887 -6.153 -6.172 1.00 44.01 C ATOM 83 CG2 ILE A 6 8.377 -5.845 -6.181 1.00 50.42 C ATOM 84 CD1 ILE A 6 4.618 -6.096 -5.351 1.00 25.13 C ATOM 0 H ILE A 6 5.899 -4.035 -3.816 1.00 30.31 H new ATOM 0 HA ILE A 6 6.693 -6.723 -3.833 1.00 52.50 H new ATOM 0 HB ILE A 6 6.939 -4.359 -5.660 1.00 32.40 H new ATOM 0 HG12 ILE A 6 5.697 -5.712 -7.150 1.00 44.01 H new ATOM 0 HG13 ILE A 6 6.155 -7.196 -6.339 1.00 44.01 H new ATOM 0 HG21 ILE A 6 8.331 -5.626 -7.248 1.00 50.42 H new ATOM 0 HG22 ILE A 6 9.202 -5.292 -5.732 1.00 50.42 H new ATOM 0 HG23 ILE A 6 8.536 -6.914 -6.036 1.00 50.42 H new ATOM 0 HD11 ILE A 6 3.822 -6.627 -5.874 1.00 25.13 H new ATOM 0 HD12 ILE A 6 4.791 -6.563 -4.382 1.00 25.13 H new ATOM 0 HD13 ILE A 6 4.325 -5.056 -5.205 1.00 25.13 H new ATOM 96 N PRO A 7 9.162 -4.509 -3.524 1.00 15.52 N ATOM 97 CA PRO A 7 10.551 -4.322 -3.096 1.00 1.42 C ATOM 98 C PRO A 7 10.731 -4.542 -1.598 1.00 31.22 C ATOM 99 O PRO A 7 11.819 -4.886 -1.136 1.00 44.13 O ATOM 100 CB PRO A 7 10.841 -2.864 -3.460 1.00 44.53 C ATOM 101 CG PRO A 7 9.508 -2.200 -3.457 1.00 53.44 C ATOM 102 CD PRO A 7 8.526 -3.241 -3.920 1.00 10.54 C ATOM 0 HA PRO A 7 11.223 -5.037 -3.571 1.00 1.42 H new ATOM 0 HB2 PRO A 7 11.515 -2.402 -2.738 1.00 44.53 H new ATOM 0 HB3 PRO A 7 11.319 -2.787 -4.437 1.00 44.53 H new ATOM 0 HG2 PRO A 7 9.254 -1.840 -2.460 1.00 53.44 H new ATOM 0 HG3 PRO A 7 9.501 -1.335 -4.120 1.00 53.44 H new ATOM 0 HD2 PRO A 7 7.553 -3.114 -3.446 1.00 10.54 H new ATOM 0 HD3 PRO A 7 8.365 -3.191 -4.997 1.00 10.54 H new ATOM 110 N LYS A 8 9.656 -4.343 -0.842 1.00 24.00 N ATOM 111 CA LYS A 8 9.694 -4.522 0.605 1.00 41.34 C ATOM 112 C LYS A 8 9.469 -5.983 0.978 1.00 24.43 C ATOM 113 O LYS A 8 9.869 -6.427 2.055 1.00 1.34 O ATOM 114 CB LYS A 8 8.635 -3.644 1.275 1.00 32.24 C ATOM 115 CG LYS A 8 7.937 -4.319 2.444 1.00 40.23 C ATOM 116 CD LYS A 8 6.907 -3.403 3.082 1.00 14.42 C ATOM 117 CE LYS A 8 5.599 -4.134 3.348 1.00 43.54 C ATOM 118 NZ LYS A 8 5.581 -4.765 4.696 1.00 14.53 N ATOM 0 H LYS A 8 8.748 -4.058 -1.208 1.00 24.00 H new ATOM 0 HA LYS A 8 10.681 -4.224 0.958 1.00 41.34 H new ATOM 0 HB2 LYS A 8 9.105 -2.725 1.625 1.00 32.24 H new ATOM 0 HB3 LYS A 8 7.889 -3.358 0.533 1.00 32.24 H new ATOM 0 HG2 LYS A 8 7.450 -5.232 2.101 1.00 40.23 H new ATOM 0 HG3 LYS A 8 8.676 -4.613 3.190 1.00 40.23 H new ATOM 0 HD2 LYS A 8 7.301 -3.007 4.018 1.00 14.42 H new ATOM 0 HD3 LYS A 8 6.722 -2.551 2.428 1.00 14.42 H new ATOM 0 HE2 LYS A 8 4.768 -3.434 3.264 1.00 43.54 H new ATOM 0 HE3 LYS A 8 5.449 -4.899 2.587 1.00 43.54 H new ATOM 0 HZ1 LYS A 8 4.674 -5.253 4.839 1.00 14.53 H new ATOM 0 HZ2 LYS A 8 6.359 -5.452 4.768 1.00 14.53 H new ATOM 0 HZ3 LYS A 8 5.698 -4.032 5.424 1.00 14.53 H new ATOM 132 N ILE A 9 8.830 -6.727 0.082 1.00 15.11 N ATOM 133 CA ILE A 9 8.555 -8.139 0.318 1.00 51.24 C ATOM 134 C ILE A 9 9.846 -8.923 0.525 1.00 43.04 C ATOM 135 O ILE A 9 9.900 -9.846 1.338 1.00 61.12 O ATOM 136 CB ILE A 9 7.771 -8.763 -0.852 1.00 13.41 C ATOM 137 CG1 ILE A 9 6.641 -9.648 -0.322 1.00 62.53 C ATOM 138 CG2 ILE A 9 8.704 -9.564 -1.748 1.00 13.52 C ATOM 139 CD1 ILE A 9 7.127 -10.933 0.311 1.00 63.42 C ATOM 0 H ILE A 9 8.493 -6.376 -0.814 1.00 15.11 H new ATOM 0 HA ILE A 9 7.949 -8.196 1.222 1.00 51.24 H new ATOM 0 HB ILE A 9 7.331 -7.961 -1.445 1.00 13.41 H new ATOM 0 HG12 ILE A 9 6.064 -9.086 0.413 1.00 62.53 H new ATOM 0 HG13 ILE A 9 5.964 -9.889 -1.142 1.00 62.53 H new ATOM 0 HG21 ILE A 9 8.135 -9.999 -2.570 1.00 13.52 H new ATOM 0 HG22 ILE A 9 9.476 -8.907 -2.149 1.00 13.52 H new ATOM 0 HG23 ILE A 9 9.170 -10.361 -1.168 1.00 13.52 H new ATOM 0 HD11 ILE A 9 6.273 -11.510 0.664 1.00 63.42 H new ATOM 0 HD12 ILE A 9 7.679 -11.516 -0.426 1.00 63.42 H new ATOM 0 HD13 ILE A 9 7.780 -10.700 1.152 1.00 63.42 H new ATOM 151 N ILE A 10 10.885 -8.548 -0.215 1.00 34.02 N ATOM 152 CA ILE A 10 12.177 -9.214 -0.110 1.00 72.30 C ATOM 153 C ILE A 10 13.101 -8.474 0.851 1.00 34.13 C ATOM 154 O ILE A 10 14.053 -9.048 1.379 1.00 62.23 O ATOM 155 CB ILE A 10 12.866 -9.326 -1.483 1.00 13.31 C ATOM 156 CG1 ILE A 10 12.182 -10.397 -2.335 1.00 43.24 C ATOM 157 CG2 ILE A 10 14.344 -9.642 -1.310 1.00 33.13 C ATOM 158 CD1 ILE A 10 11.964 -11.703 -1.604 1.00 42.11 C ATOM 0 H ILE A 10 10.857 -7.787 -0.893 1.00 34.02 H new ATOM 0 HA ILE A 10 11.985 -10.216 0.274 1.00 72.30 H new ATOM 0 HB ILE A 10 12.778 -8.369 -1.997 1.00 13.31 H new ATOM 0 HG12 ILE A 10 11.220 -10.017 -2.678 1.00 43.24 H new ATOM 0 HG13 ILE A 10 12.786 -10.584 -3.223 1.00 43.24 H new ATOM 0 HG21 ILE A 10 14.817 -9.718 -2.289 1.00 33.13 H new ATOM 0 HG22 ILE A 10 14.821 -8.847 -0.737 1.00 33.13 H new ATOM 0 HG23 ILE A 10 14.454 -10.588 -0.780 1.00 33.13 H new ATOM 0 HD11 ILE A 10 11.475 -12.415 -2.269 1.00 42.11 H new ATOM 0 HD12 ILE A 10 12.925 -12.106 -1.285 1.00 42.11 H new ATOM 0 HD13 ILE A 10 11.335 -11.531 -0.731 1.00 42.11 H new ATOM 170 N SER A 11 12.811 -7.196 1.076 1.00 70.41 N ATOM 171 CA SER A 11 13.617 -6.376 1.973 1.00 72.23 C ATOM 172 C SER A 11 13.790 -7.060 3.326 1.00 42.15 C ATOM 173 O SER A 11 14.846 -6.964 3.951 1.00 31.01 O ATOM 174 CB SER A 11 12.970 -5.003 2.162 1.00 53.13 C ATOM 175 OG SER A 11 13.229 -4.160 1.053 1.00 40.14 O ATOM 0 H SER A 11 12.024 -6.706 0.650 1.00 70.41 H new ATOM 0 HA SER A 11 14.601 -6.247 1.522 1.00 72.23 H new ATOM 0 HB2 SER A 11 11.894 -5.119 2.291 1.00 53.13 H new ATOM 0 HB3 SER A 11 13.352 -4.540 3.072 1.00 53.13 H new ATOM 0 HG SER A 11 12.700 -4.459 0.284 1.00 40.14 H new ATOM 181 N SER A 12 12.745 -7.750 3.771 1.00 62.32 N ATOM 182 CA SER A 12 12.779 -8.447 5.051 1.00 21.51 C ATOM 183 C SER A 12 13.272 -9.881 4.876 1.00 2.43 C ATOM 184 O SER A 12 14.393 -10.229 5.250 1.00 55.31 O ATOM 185 CB SER A 12 11.390 -8.449 5.692 1.00 11.30 C ATOM 186 OG SER A 12 11.283 -7.437 6.679 1.00 73.41 O ATOM 0 H SER A 12 11.865 -7.841 3.264 1.00 62.32 H new ATOM 0 HA SER A 12 13.473 -7.919 5.705 1.00 21.51 H new ATOM 0 HB2 SER A 12 10.631 -8.295 4.925 1.00 11.30 H new ATOM 0 HB3 SER A 12 11.195 -9.422 6.142 1.00 11.30 H new ATOM 0 HG SER A 12 10.386 -7.458 7.073 1.00 73.41 H new ATOM 192 N PRO A 13 12.416 -10.733 4.294 1.00 32.34 N ATOM 193 CA PRO A 13 12.741 -12.143 4.056 1.00 42.42 C ATOM 194 C PRO A 13 13.803 -12.317 2.975 1.00 74.40 C ATOM 195 O PRO A 13 14.358 -11.340 2.472 1.00 4.13 O ATOM 196 CB PRO A 13 11.409 -12.742 3.599 1.00 51.22 C ATOM 197 CG PRO A 13 10.654 -11.593 3.025 1.00 72.01 C ATOM 198 CD PRO A 13 11.064 -10.387 3.824 1.00 30.12 C ATOM 0 HA PRO A 13 13.156 -12.622 4.943 1.00 42.42 H new ATOM 0 HB2 PRO A 13 11.561 -13.526 2.857 1.00 51.22 H new ATOM 0 HB3 PRO A 13 10.871 -13.193 4.433 1.00 51.22 H new ATOM 0 HG2 PRO A 13 10.889 -11.460 1.969 1.00 72.01 H new ATOM 0 HG3 PRO A 13 9.579 -11.759 3.093 1.00 72.01 H new ATOM 0 HD2 PRO A 13 11.070 -9.484 3.214 1.00 30.12 H new ATOM 0 HD3 PRO A 13 10.383 -10.206 4.656 1.00 30.12 H new ATOM 206 N LEU A 14 14.079 -13.568 2.621 1.00 4.51 N ATOM 207 CA LEU A 14 15.075 -13.871 1.598 1.00 14.34 C ATOM 208 C LEU A 14 14.529 -14.876 0.589 1.00 24.01 C ATOM 209 O LEU A 14 15.266 -15.718 0.076 1.00 45.15 O ATOM 210 CB LEU A 14 16.348 -14.419 2.245 1.00 60.04 C ATOM 211 CG LEU A 14 16.159 -15.585 3.215 1.00 25.51 C ATOM 212 CD1 LEU A 14 15.927 -16.881 2.454 1.00 62.24 C ATOM 213 CD2 LEU A 14 17.365 -15.714 4.135 1.00 31.10 C ATOM 0 H LEU A 14 13.628 -14.388 3.027 1.00 4.51 H new ATOM 0 HA LEU A 14 15.312 -12.947 1.070 1.00 14.34 H new ATOM 0 HB2 LEU A 14 17.026 -14.737 1.453 1.00 60.04 H new ATOM 0 HB3 LEU A 14 16.840 -13.605 2.778 1.00 60.04 H new ATOM 0 HG LEU A 14 15.279 -15.384 3.827 1.00 25.51 H new ATOM 0 HD11 LEU A 14 15.795 -17.700 3.161 1.00 62.24 H new ATOM 0 HD12 LEU A 14 15.033 -16.786 1.838 1.00 62.24 H new ATOM 0 HD13 LEU A 14 16.787 -17.088 1.817 1.00 62.24 H new ATOM 0 HD21 LEU A 14 17.213 -16.549 4.819 1.00 31.10 H new ATOM 0 HD22 LEU A 14 18.260 -15.891 3.539 1.00 31.10 H new ATOM 0 HD23 LEU A 14 17.486 -14.794 4.707 1.00 31.10 H new ATOM 225 N PHE A 15 13.234 -14.781 0.308 1.00 41.15 N ATOM 226 CA PHE A 15 12.590 -15.681 -0.642 1.00 30.23 C ATOM 227 C PHE A 15 12.749 -15.170 -2.070 1.00 43.35 C ATOM 228 O PHE A 15 12.154 -15.707 -3.005 1.00 12.32 O ATOM 229 CB PHE A 15 11.105 -15.834 -0.305 1.00 42.23 C ATOM 230 CG PHE A 15 10.191 -15.308 -1.375 1.00 60.50 C ATOM 231 CD1 PHE A 15 9.817 -13.974 -1.391 1.00 70.44 C ATOM 232 CD2 PHE A 15 9.706 -16.148 -2.364 1.00 63.55 C ATOM 233 CE1 PHE A 15 8.975 -13.489 -2.374 1.00 43.22 C ATOM 234 CE2 PHE A 15 8.865 -15.668 -3.350 1.00 74.42 C ATOM 235 CZ PHE A 15 8.500 -14.336 -3.356 1.00 35.55 C ATOM 0 H PHE A 15 12.610 -14.090 0.724 1.00 41.15 H new ATOM 0 HA PHE A 15 13.075 -16.654 -0.568 1.00 30.23 H new ATOM 0 HB2 PHE A 15 10.885 -16.888 -0.137 1.00 42.23 H new ATOM 0 HB3 PHE A 15 10.897 -15.312 0.629 1.00 42.23 H new ATOM 0 HD1 PHE A 15 10.187 -13.306 -0.627 1.00 70.44 H new ATOM 0 HD2 PHE A 15 9.988 -17.190 -2.365 1.00 63.55 H new ATOM 0 HE1 PHE A 15 8.689 -12.448 -2.374 1.00 43.22 H new ATOM 0 HE2 PHE A 15 8.494 -16.334 -4.115 1.00 74.42 H new ATOM 0 HZ PHE A 15 7.845 -13.958 -4.127 1.00 35.55 H new ATOM 245 N LYS A 16 13.557 -14.127 -2.233 1.00 30.24 N ATOM 246 CA LYS A 16 13.797 -13.542 -3.546 1.00 51.42 C ATOM 247 C LYS A 16 14.023 -14.628 -4.593 1.00 4.30 C ATOM 248 O LYS A 16 13.699 -14.450 -5.768 1.00 22.23 O ATOM 249 CB LYS A 16 15.007 -12.606 -3.497 1.00 12.32 C ATOM 250 CG LYS A 16 16.333 -13.314 -3.711 1.00 20.41 C ATOM 251 CD LYS A 16 16.660 -14.246 -2.556 1.00 5.33 C ATOM 252 CE LYS A 16 18.042 -13.962 -1.985 1.00 73.15 C ATOM 253 NZ LYS A 16 19.120 -14.566 -2.816 1.00 74.35 N ATOM 0 H LYS A 16 14.057 -13.670 -1.471 1.00 30.24 H new ATOM 0 HA LYS A 16 12.913 -12.969 -3.827 1.00 51.42 H new ATOM 0 HB2 LYS A 16 14.890 -11.834 -4.258 1.00 12.32 H new ATOM 0 HB3 LYS A 16 15.026 -12.101 -2.531 1.00 12.32 H new ATOM 0 HG2 LYS A 16 16.297 -13.883 -4.640 1.00 20.41 H new ATOM 0 HG3 LYS A 16 17.127 -12.576 -3.820 1.00 20.41 H new ATOM 0 HD2 LYS A 16 15.911 -14.133 -1.772 1.00 5.33 H new ATOM 0 HD3 LYS A 16 16.611 -15.280 -2.897 1.00 5.33 H new ATOM 0 HE2 LYS A 16 18.194 -12.885 -1.920 1.00 73.15 H new ATOM 0 HE3 LYS A 16 18.103 -14.354 -0.970 1.00 73.15 H new ATOM 0 HZ1 LYS A 16 20.046 -14.350 -2.394 1.00 74.35 H new ATOM 0 HZ2 LYS A 16 18.990 -15.597 -2.857 1.00 74.35 H new ATOM 0 HZ3 LYS A 16 19.078 -14.173 -3.778 1.00 74.35 H new ATOM 267 N THR A 17 14.581 -15.754 -4.160 1.00 31.14 N ATOM 268 CA THR A 17 14.850 -16.869 -5.059 1.00 1.11 C ATOM 269 C THR A 17 13.564 -17.387 -5.693 1.00 22.14 C ATOM 270 O THR A 17 13.524 -17.684 -6.887 1.00 44.24 O ATOM 271 CB THR A 17 15.550 -18.028 -4.324 1.00 12.45 C ATOM 272 OG1 THR A 17 16.190 -18.892 -5.269 1.00 32.24 O ATOM 273 CG2 THR A 17 14.553 -18.823 -3.495 1.00 34.31 C ATOM 0 H THR A 17 14.856 -15.918 -3.191 1.00 31.14 H new ATOM 0 HA THR A 17 15.511 -16.492 -5.840 1.00 1.11 H new ATOM 0 HB THR A 17 16.299 -17.605 -3.655 1.00 12.45 H new ATOM 0 HG1 THR A 17 16.634 -19.625 -4.794 1.00 32.24 H new ATOM 0 HG21 THR A 17 15.070 -19.636 -2.985 1.00 34.31 H new ATOM 0 HG22 THR A 17 14.090 -18.168 -2.757 1.00 34.31 H new ATOM 0 HG23 THR A 17 13.784 -19.235 -4.148 1.00 34.31 H new ATOM 281 N LEU A 18 12.514 -17.493 -4.886 1.00 70.41 N ATOM 282 CA LEU A 18 11.224 -17.976 -5.369 1.00 4.53 C ATOM 283 C LEU A 18 10.395 -16.831 -5.942 1.00 0.10 C ATOM 284 O LEU A 18 9.433 -17.055 -6.678 1.00 41.00 O ATOM 285 CB LEU A 18 10.457 -18.659 -4.236 1.00 31.12 C ATOM 286 CG LEU A 18 10.147 -20.143 -4.435 1.00 22.21 C ATOM 287 CD1 LEU A 18 10.201 -20.883 -3.107 1.00 41.40 C ATOM 288 CD2 LEU A 18 8.786 -20.321 -5.091 1.00 53.42 C ATOM 0 H LEU A 18 12.530 -17.251 -3.895 1.00 70.41 H new ATOM 0 HA LEU A 18 11.408 -18.700 -6.163 1.00 4.53 H new ATOM 0 HB2 LEU A 18 11.032 -18.549 -3.317 1.00 31.12 H new ATOM 0 HB3 LEU A 18 9.516 -18.128 -4.089 1.00 31.12 H new ATOM 0 HG LEU A 18 10.904 -20.566 -5.095 1.00 22.21 H new ATOM 0 HD11 LEU A 18 9.978 -21.938 -3.269 1.00 41.40 H new ATOM 0 HD12 LEU A 18 11.197 -20.785 -2.676 1.00 41.40 H new ATOM 0 HD13 LEU A 18 9.467 -20.457 -2.423 1.00 41.40 H new ATOM 0 HD21 LEU A 18 8.583 -21.383 -5.225 1.00 53.42 H new ATOM 0 HD22 LEU A 18 8.016 -19.881 -4.457 1.00 53.42 H new ATOM 0 HD23 LEU A 18 8.783 -19.826 -6.062 1.00 53.42 H new ATOM 300 N LEU A 19 10.775 -15.604 -5.602 1.00 34.21 N ATOM 301 CA LEU A 19 10.067 -14.423 -6.085 1.00 24.15 C ATOM 302 C LEU A 19 9.992 -14.418 -7.608 1.00 45.10 C ATOM 303 O LEU A 19 8.936 -14.166 -8.187 1.00 14.14 O ATOM 304 CB LEU A 19 10.762 -13.152 -5.592 1.00 71.04 C ATOM 305 CG LEU A 19 9.947 -11.862 -5.688 1.00 14.11 C ATOM 306 CD1 LEU A 19 8.569 -12.143 -6.268 1.00 1.41 C ATOM 307 CD2 LEU A 19 9.828 -11.204 -4.321 1.00 12.21 C ATOM 0 H LEU A 19 11.569 -15.401 -4.994 1.00 34.21 H new ATOM 0 HA LEU A 19 9.051 -14.451 -5.691 1.00 24.15 H new ATOM 0 HB2 LEU A 19 11.050 -13.300 -4.551 1.00 71.04 H new ATOM 0 HB3 LEU A 19 11.682 -13.020 -6.162 1.00 71.04 H new ATOM 0 HG LEU A 19 10.467 -11.175 -6.356 1.00 14.11 H new ATOM 0 HD11 LEU A 19 8.003 -11.213 -6.329 1.00 1.41 H new ATOM 0 HD12 LEU A 19 8.674 -12.570 -7.266 1.00 1.41 H new ATOM 0 HD13 LEU A 19 8.041 -12.848 -5.626 1.00 1.41 H new ATOM 0 HD21 LEU A 19 9.245 -10.287 -4.408 1.00 12.21 H new ATOM 0 HD22 LEU A 19 9.331 -11.886 -3.631 1.00 12.21 H new ATOM 0 HD23 LEU A 19 10.823 -10.967 -3.944 1.00 12.21 H new ATOM 319 N SER A 20 11.121 -14.700 -8.252 1.00 14.02 N ATOM 320 CA SER A 20 11.183 -14.726 -9.708 1.00 64.44 C ATOM 321 C SER A 20 10.313 -15.847 -10.269 1.00 41.15 C ATOM 322 O SER A 20 9.929 -15.823 -11.438 1.00 70.33 O ATOM 323 CB SER A 20 12.629 -14.906 -10.175 1.00 24.35 C ATOM 324 OG SER A 20 13.319 -13.668 -10.187 1.00 20.42 O ATOM 0 H SER A 20 12.004 -14.913 -7.788 1.00 14.02 H new ATOM 0 HA SER A 20 10.804 -13.774 -10.080 1.00 64.44 H new ATOM 0 HB2 SER A 20 13.143 -15.606 -9.516 1.00 24.35 H new ATOM 0 HB3 SER A 20 12.640 -15.342 -11.174 1.00 24.35 H new ATOM 0 HG SER A 20 14.241 -13.810 -10.487 1.00 20.42 H new ATOM 330 N ALA A 21 10.006 -16.828 -9.427 1.00 3.43 N ATOM 331 CA ALA A 21 9.180 -17.956 -9.836 1.00 62.44 C ATOM 332 C ALA A 21 7.698 -17.648 -9.651 1.00 43.14 C ATOM 333 O ALA A 21 6.882 -17.921 -10.532 1.00 3.11 O ATOM 334 CB ALA A 21 9.564 -19.203 -9.053 1.00 14.03 C ATOM 0 H ALA A 21 10.318 -16.864 -8.456 1.00 3.43 H new ATOM 0 HA ALA A 21 9.356 -18.137 -10.896 1.00 62.44 H new ATOM 0 HB1 ALA A 21 8.939 -20.038 -9.369 1.00 14.03 H new ATOM 0 HB2 ALA A 21 10.611 -19.442 -9.240 1.00 14.03 H new ATOM 0 HB3 ALA A 21 9.418 -19.023 -7.988 1.00 14.03 H new ATOM 340 N VAL A 22 7.356 -17.078 -8.500 1.00 44.13 N ATOM 341 CA VAL A 22 5.972 -16.732 -8.200 1.00 2.11 C ATOM 342 C VAL A 22 5.562 -15.444 -8.906 1.00 30.41 C ATOM 343 O VAL A 22 4.388 -15.238 -9.210 1.00 50.21 O ATOM 344 CB VAL A 22 5.751 -16.566 -6.685 1.00 22.34 C ATOM 345 CG1 VAL A 22 4.308 -16.183 -6.394 1.00 61.30 C ATOM 346 CG2 VAL A 22 6.131 -17.842 -5.949 1.00 23.23 C ATOM 0 H VAL A 22 8.019 -16.846 -7.760 1.00 44.13 H new ATOM 0 HA VAL A 22 5.355 -17.554 -8.562 1.00 2.11 H new ATOM 0 HB VAL A 22 6.394 -15.762 -6.328 1.00 22.34 H new ATOM 0 HG11 VAL A 22 4.171 -16.070 -5.319 1.00 61.30 H new ATOM 0 HG12 VAL A 22 4.074 -15.241 -6.890 1.00 61.30 H new ATOM 0 HG13 VAL A 22 3.643 -16.963 -6.764 1.00 61.30 H new ATOM 0 HG21 VAL A 22 5.969 -17.707 -4.880 1.00 23.23 H new ATOM 0 HG22 VAL A 22 5.515 -18.666 -6.308 1.00 23.23 H new ATOM 0 HG23 VAL A 22 7.182 -18.068 -6.131 1.00 23.23 H new ATOM 356 N GLY A 23 6.539 -14.580 -9.165 1.00 20.44 N ATOM 357 CA GLY A 23 6.260 -13.323 -9.834 1.00 33.24 C ATOM 358 C GLY A 23 5.954 -13.506 -11.307 1.00 2.10 C ATOM 359 O GLY A 23 5.259 -12.688 -11.910 1.00 21.22 O ATOM 0 H GLY A 23 7.519 -14.728 -8.923 1.00 20.44 H new ATOM 0 HA2 GLY A 23 5.414 -12.836 -9.348 1.00 33.24 H new ATOM 0 HA3 GLY A 23 7.117 -12.658 -9.724 1.00 33.24 H new ATOM 363 N SER A 24 6.476 -14.581 -11.889 1.00 51.11 N ATOM 364 CA SER A 24 6.260 -14.865 -13.303 1.00 34.51 C ATOM 365 C SER A 24 4.893 -15.506 -13.525 1.00 53.42 C ATOM 366 O SER A 24 4.258 -15.297 -14.559 1.00 24.31 O ATOM 367 CB SER A 24 7.359 -15.787 -13.833 1.00 64.24 C ATOM 368 OG SER A 24 7.792 -15.377 -15.119 1.00 23.30 O ATOM 0 H SER A 24 7.051 -15.269 -11.403 1.00 51.11 H new ATOM 0 HA SER A 24 6.293 -13.921 -13.847 1.00 34.51 H new ATOM 0 HB2 SER A 24 8.203 -15.785 -13.144 1.00 64.24 H new ATOM 0 HB3 SER A 24 6.988 -16.811 -13.880 1.00 64.24 H new ATOM 0 HG SER A 24 8.496 -15.981 -15.435 1.00 23.30 H new ATOM 374 N ALA A 25 4.446 -16.286 -12.547 1.00 14.03 N ATOM 375 CA ALA A 25 3.154 -16.955 -12.633 1.00 72.44 C ATOM 376 C ALA A 25 2.025 -16.029 -12.195 1.00 53.23 C ATOM 377 O ALA A 25 0.893 -16.146 -12.668 1.00 1.44 O ATOM 378 CB ALA A 25 3.158 -18.221 -11.789 1.00 73.43 C ATOM 0 H ALA A 25 4.960 -16.470 -11.685 1.00 14.03 H new ATOM 0 HA ALA A 25 2.982 -17.226 -13.675 1.00 72.44 H new ATOM 0 HB1 ALA A 25 2.187 -18.710 -11.863 1.00 73.43 H new ATOM 0 HB2 ALA A 25 3.933 -18.897 -12.150 1.00 73.43 H new ATOM 0 HB3 ALA A 25 3.357 -17.964 -10.749 1.00 73.43 H new ATOM 384 N LEU A 26 2.339 -15.109 -11.290 1.00 15.13 N ATOM 385 CA LEU A 26 1.350 -14.162 -10.787 1.00 15.32 C ATOM 386 C LEU A 26 1.127 -13.027 -11.782 1.00 31.22 C ATOM 387 O LEU A 26 0.108 -12.338 -11.735 1.00 71.32 O ATOM 388 CB LEU A 26 1.798 -13.593 -9.439 1.00 60.05 C ATOM 389 CG LEU A 26 0.884 -12.536 -8.819 1.00 53.13 C ATOM 390 CD1 LEU A 26 0.699 -12.796 -7.332 1.00 70.03 C ATOM 391 CD2 LEU A 26 1.446 -11.141 -9.053 1.00 32.21 C ATOM 0 H LEU A 26 3.271 -14.998 -10.889 1.00 15.13 H new ATOM 0 HA LEU A 26 0.408 -14.695 -10.655 1.00 15.32 H new ATOM 0 HB2 LEU A 26 1.896 -14.418 -8.734 1.00 60.05 H new ATOM 0 HB3 LEU A 26 2.790 -13.159 -9.562 1.00 60.05 H new ATOM 0 HG LEU A 26 -0.091 -12.598 -9.302 1.00 53.13 H new ATOM 0 HD11 LEU A 26 0.046 -12.034 -6.908 1.00 70.03 H new ATOM 0 HD12 LEU A 26 0.251 -13.779 -7.188 1.00 70.03 H new ATOM 0 HD13 LEU A 26 1.668 -12.762 -6.833 1.00 70.03 H new ATOM 0 HD21 LEU A 26 0.782 -10.401 -8.605 1.00 32.21 H new ATOM 0 HD22 LEU A 26 2.434 -11.066 -8.598 1.00 32.21 H new ATOM 0 HD23 LEU A 26 1.525 -10.956 -10.124 1.00 32.21 H new ATOM 403 N SER A 27 2.086 -12.840 -12.683 1.00 23.34 N ATOM 404 CA SER A 27 1.996 -11.788 -13.688 1.00 70.34 C ATOM 405 C SER A 27 1.638 -12.370 -15.053 1.00 22.44 C ATOM 406 O SER A 27 1.458 -11.637 -16.025 1.00 23.12 O ATOM 407 CB SER A 27 3.318 -11.024 -13.778 1.00 65.52 C ATOM 408 OG SER A 27 3.140 -9.767 -14.407 1.00 74.45 O ATOM 0 H SER A 27 2.934 -13.404 -12.737 1.00 23.34 H new ATOM 0 HA SER A 27 1.207 -11.099 -13.387 1.00 70.34 H new ATOM 0 HB2 SER A 27 3.726 -10.879 -12.778 1.00 65.52 H new ATOM 0 HB3 SER A 27 4.045 -11.614 -14.337 1.00 65.52 H new ATOM 0 HG SER A 27 2.574 -9.875 -15.200 1.00 74.45 H new ATOM 414 N SER A 28 1.537 -13.694 -15.116 1.00 32.21 N ATOM 415 CA SER A 28 1.204 -14.377 -16.361 1.00 4.30 C ATOM 416 C SER A 28 -0.296 -14.317 -16.629 1.00 74.21 C ATOM 417 O SER A 28 -0.775 -14.801 -17.655 1.00 25.41 O ATOM 418 CB SER A 28 1.667 -15.834 -16.308 1.00 1.12 C ATOM 419 OG SER A 28 1.341 -16.517 -17.506 1.00 13.32 O ATOM 0 H SER A 28 1.681 -14.315 -14.320 1.00 32.21 H new ATOM 0 HA SER A 28 1.721 -13.869 -17.175 1.00 4.30 H new ATOM 0 HB2 SER A 28 2.744 -15.871 -16.146 1.00 1.12 H new ATOM 0 HB3 SER A 28 1.200 -16.336 -15.461 1.00 1.12 H new ATOM 0 HG SER A 28 0.480 -16.193 -17.843 1.00 13.32 H new ATOM 425 N SER A 29 -1.034 -13.720 -15.699 1.00 12.13 N ATOM 426 CA SER A 29 -2.481 -13.600 -15.831 1.00 53.34 C ATOM 427 C SER A 29 -2.882 -12.157 -16.123 1.00 52.12 C ATOM 428 O SER A 29 -3.990 -11.731 -15.800 1.00 74.24 O ATOM 429 CB SER A 29 -3.174 -14.085 -14.556 1.00 64.55 C ATOM 430 OG SER A 29 -3.070 -15.492 -14.424 1.00 64.50 O ATOM 0 H SER A 29 -0.653 -13.312 -14.845 1.00 12.13 H new ATOM 0 HA SER A 29 -2.797 -14.224 -16.667 1.00 53.34 H new ATOM 0 HB2 SER A 29 -2.726 -13.601 -13.688 1.00 64.55 H new ATOM 0 HB3 SER A 29 -4.224 -13.795 -14.576 1.00 64.55 H new ATOM 0 HG SER A 29 -3.519 -15.777 -13.601 1.00 64.50 H new ATOM 436 N GLY A 30 -1.970 -11.408 -16.737 1.00 35.41 N ATOM 437 CA GLY A 30 -2.246 -10.021 -17.062 1.00 74.34 C ATOM 438 C GLY A 30 -3.289 -9.878 -18.153 1.00 72.11 C ATOM 439 O GLY A 30 -4.025 -8.893 -18.193 1.00 30.03 O ATOM 0 H GLY A 30 -1.045 -11.737 -17.015 1.00 35.41 H new ATOM 0 HA2 GLY A 30 -2.588 -9.502 -16.166 1.00 74.34 H new ATOM 0 HA3 GLY A 30 -1.324 -9.535 -17.379 1.00 74.34 H new ATOM 443 N GLY A 31 -3.352 -10.864 -19.043 1.00 60.11 N ATOM 444 CA GLY A 31 -4.314 -10.823 -20.129 1.00 32.33 C ATOM 445 C GLY A 31 -5.747 -10.858 -19.635 1.00 60.51 C ATOM 446 O GLY A 31 -6.645 -10.317 -20.280 1.00 21.54 O ATOM 0 H GLY A 31 -2.754 -11.690 -19.031 1.00 60.11 H new ATOM 0 HA2 GLY A 31 -4.157 -9.918 -20.716 1.00 32.33 H new ATOM 0 HA3 GLY A 31 -4.142 -11.668 -20.795 1.00 32.33 H new ATOM 450 N GLN A 32 -5.961 -11.498 -18.490 1.00 32.11 N ATOM 451 CA GLN A 32 -7.296 -11.604 -17.912 1.00 41.54 C ATOM 452 C GLN A 32 -7.626 -10.371 -17.077 1.00 32.44 C ATOM 453 O GLN A 32 -8.714 -10.267 -16.512 1.00 33.24 O ATOM 454 CB GLN A 32 -7.404 -12.863 -17.051 1.00 2.22 C ATOM 455 CG GLN A 32 -7.395 -14.153 -17.855 1.00 11.20 C ATOM 456 CD GLN A 32 -6.313 -15.114 -17.405 1.00 5.12 C ATOM 457 OE1 GLN A 32 -5.352 -15.369 -18.131 1.00 63.34 O ATOM 458 NE2 GLN A 32 -6.462 -15.653 -16.200 1.00 53.34 N ATOM 0 H GLN A 32 -5.228 -11.951 -17.944 1.00 32.11 H new ATOM 0 HA GLN A 32 -8.015 -11.670 -18.729 1.00 41.54 H new ATOM 0 HB2 GLN A 32 -6.576 -12.881 -16.342 1.00 2.22 H new ATOM 0 HB3 GLN A 32 -8.323 -12.815 -16.466 1.00 2.22 H new ATOM 0 HG2 GLN A 32 -8.367 -14.639 -17.766 1.00 11.20 H new ATOM 0 HG3 GLN A 32 -7.251 -13.918 -18.910 1.00 11.20 H new ATOM 0 HE21 GLN A 32 -7.274 -15.414 -15.631 1.00 53.34 H new ATOM 0 HE22 GLN A 32 -5.764 -16.306 -15.844 1.00 53.34 H new ATOM 467 N GLU A 33 -6.679 -9.441 -17.003 1.00 35.12 N ATOM 468 CA GLU A 33 -6.871 -8.217 -16.234 1.00 42.44 C ATOM 469 C GLU A 33 -8.114 -7.468 -16.705 1.00 15.21 C ATOM 470 O GLU A 33 -8.826 -6.863 -15.904 1.00 54.22 O ATOM 471 CB GLU A 33 -5.642 -7.314 -16.357 1.00 44.32 C ATOM 472 CG GLU A 33 -5.687 -6.097 -15.449 1.00 12.33 C ATOM 473 CD GLU A 33 -5.465 -4.799 -16.201 1.00 11.34 C ATOM 474 OE1 GLU A 33 -4.595 -4.774 -17.096 1.00 70.12 O ATOM 475 OE2 GLU A 33 -6.161 -3.808 -15.894 1.00 25.24 O ATOM 0 H GLU A 33 -5.773 -9.512 -17.465 1.00 35.12 H new ATOM 0 HA GLU A 33 -7.008 -8.493 -15.188 1.00 42.44 H new ATOM 0 HB2 GLU A 33 -4.750 -7.896 -16.126 1.00 44.32 H new ATOM 0 HB3 GLU A 33 -5.548 -6.982 -17.391 1.00 44.32 H new ATOM 0 HG2 GLU A 33 -6.653 -6.060 -14.945 1.00 12.33 H new ATOM 0 HG3 GLU A 33 -4.927 -6.198 -14.674 1.00 12.33 H new TER 482 GLU A 33