USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 377 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 ALA N :NH3+ 146:sc= 0.0119 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -130:sc= -0.697 (180deg=-1.65!) USER MOD Single : A 12 ASN : amide:sc= -0.0042 K(o=-0.0042,f=-0.52) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.00633 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 74:sc= 0.42 USER MOD Single : A 40 LYS NZ :NH3+ -151:sc= -0.831 (180deg=-1.72!) USER MOD Single : A 43 LYS NZ :NH3+ -177:sc= -0.273 (180deg=-0.317) USER MOD Single : A 44 LYS NZ :NH3+ 155:sc= -0.468 (180deg=-1.86!) USER MOD Single : A 46 THR OG1 : rot -78:sc= 0.038 USER MOD Single : A 47 SER OG : rot 79:sc= 1.18 USER MOD Single : A 48 LYS NZ :NH3+ -163:sc= -0.213 (180deg=-0.978) USER MOD Single : A 50 SER OG : rot 180:sc= 0.0408 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 60.923 8.660 22.219 1.00 0.00 N ATOM 2 CA ALA A 1 59.887 9.601 22.733 1.00 0.00 C ATOM 3 C ALA A 1 58.569 9.383 22.000 1.00 0.00 C ATOM 4 O ALA A 1 58.549 9.193 20.784 1.00 0.00 O ATOM 5 CB ALA A 1 60.337 11.055 22.556 1.00 0.00 C ATOM 0 H1 ALA A 1 61.854 9.123 22.242 1.00 0.00 H new ATOM 0 H2 ALA A 1 60.945 7.808 22.815 1.00 0.00 H new ATOM 0 H3 ALA A 1 60.694 8.392 21.241 1.00 0.00 H new ATOM 0 HA ALA A 1 59.747 9.404 23.796 1.00 0.00 H new ATOM 0 HB1 ALA A 1 59.566 11.724 22.938 1.00 0.00 H new ATOM 0 HB2 ALA A 1 61.264 11.219 23.106 1.00 0.00 H new ATOM 0 HB3 ALA A 1 60.502 11.259 21.498 1.00 0.00 H new ATOM 13 N GLU A 2 57.471 9.414 22.748 1.00 0.00 N ATOM 14 CA GLU A 2 56.144 9.222 22.171 1.00 0.00 C ATOM 15 C GLU A 2 55.983 7.795 21.664 1.00 0.00 C ATOM 16 O GLU A 2 56.717 7.353 20.780 1.00 0.00 O ATOM 17 CB GLU A 2 55.925 10.206 21.027 1.00 0.00 C ATOM 18 CG GLU A 2 54.564 10.887 21.137 1.00 0.00 C ATOM 19 CD GLU A 2 54.630 12.041 22.129 1.00 0.00 C ATOM 20 OE1 GLU A 2 55.144 11.834 23.249 1.00 0.00 O ATOM 21 OE2 GLU A 2 54.167 13.149 21.786 1.00 0.00 O ATOM 0 H GLU A 2 57.473 9.570 23.756 1.00 0.00 H new ATOM 0 HA GLU A 2 55.400 9.403 22.947 1.00 0.00 H new ATOM 0 HB2 GLU A 2 56.713 10.959 21.036 1.00 0.00 H new ATOM 0 HB3 GLU A 2 55.996 9.681 20.074 1.00 0.00 H new ATOM 0 HG2 GLU A 2 54.254 11.256 20.159 1.00 0.00 H new ATOM 0 HG3 GLU A 2 53.813 10.165 21.458 1.00 0.00 H new ATOM 28 N GLY A 3 55.014 7.079 22.226 1.00 0.00 N ATOM 29 CA GLY A 3 54.749 5.703 21.834 1.00 0.00 C ATOM 30 C GLY A 3 53.286 5.341 22.055 1.00 0.00 C ATOM 31 O GLY A 3 52.938 4.166 22.176 1.00 0.00 O ATOM 0 H GLY A 3 54.398 7.433 22.958 1.00 0.00 H new ATOM 0 HA2 GLY A 3 55.006 5.565 20.784 1.00 0.00 H new ATOM 0 HA3 GLY A 3 55.384 5.029 22.409 1.00 0.00 H new ATOM 35 N ASP A 4 52.432 6.355 22.106 1.00 0.00 N ATOM 36 CA ASP A 4 51.002 6.149 22.312 1.00 0.00 C ATOM 37 C ASP A 4 50.206 7.189 21.535 1.00 0.00 C ATOM 38 O ASP A 4 49.733 8.173 22.102 1.00 0.00 O ATOM 39 CB ASP A 4 50.671 6.244 23.799 1.00 0.00 C ATOM 40 CG ASP A 4 49.506 5.324 24.140 1.00 0.00 C ATOM 41 OD1 ASP A 4 48.848 4.823 23.204 1.00 0.00 O ATOM 42 OD2 ASP A 4 49.252 5.106 25.344 1.00 0.00 O ATOM 0 H ASP A 4 52.705 7.333 22.007 1.00 0.00 H new ATOM 0 HA ASP A 4 50.733 5.157 21.951 1.00 0.00 H new ATOM 0 HB2 ASP A 4 51.544 5.971 24.391 1.00 0.00 H new ATOM 0 HB3 ASP A 4 50.419 7.272 24.058 1.00 0.00 H new ATOM 47 N ASP A 5 50.062 6.964 20.230 1.00 0.00 N ATOM 48 CA ASP A 5 49.324 7.881 19.362 1.00 0.00 C ATOM 49 C ASP A 5 47.994 8.280 19.998 1.00 0.00 C ATOM 50 O ASP A 5 47.033 7.511 19.975 1.00 0.00 O ATOM 51 CB ASP A 5 49.071 7.221 18.011 1.00 0.00 C ATOM 52 CG ASP A 5 48.311 8.172 17.094 1.00 0.00 C ATOM 53 OD1 ASP A 5 48.340 9.395 17.349 1.00 0.00 O ATOM 54 OD2 ASP A 5 47.685 7.692 16.126 1.00 0.00 O ATOM 0 H ASP A 5 50.448 6.152 19.749 1.00 0.00 H new ATOM 0 HA ASP A 5 49.923 8.781 19.222 1.00 0.00 H new ATOM 0 HB2 ASP A 5 50.019 6.941 17.552 1.00 0.00 H new ATOM 0 HB3 ASP A 5 48.500 6.303 18.148 1.00 0.00 H new ATOM 59 N PRO A 6 47.923 9.491 20.578 1.00 0.00 N ATOM 60 CA PRO A 6 46.709 9.994 21.222 1.00 0.00 C ATOM 61 C PRO A 6 45.777 10.696 20.238 1.00 0.00 C ATOM 62 O PRO A 6 44.853 11.399 20.643 1.00 0.00 O ATOM 63 CB PRO A 6 47.238 10.980 22.251 1.00 0.00 C ATOM 64 CG PRO A 6 48.572 11.436 21.740 1.00 0.00 C ATOM 65 CD PRO A 6 49.012 10.475 20.657 1.00 0.00 C ATOM 0 HA PRO A 6 46.112 9.189 21.651 1.00 0.00 H new ATOM 0 HB2 PRO A 6 46.557 11.823 22.370 1.00 0.00 H new ATOM 0 HB3 PRO A 6 47.335 10.509 23.229 1.00 0.00 H new ATOM 0 HG2 PRO A 6 48.502 12.449 21.345 1.00 0.00 H new ATOM 0 HG3 PRO A 6 49.302 11.459 22.549 1.00 0.00 H new ATOM 0 HD2 PRO A 6 49.155 10.987 19.705 1.00 0.00 H new ATOM 0 HD3 PRO A 6 49.960 9.999 20.909 1.00 0.00 H new ATOM 73 N ALA A 7 46.028 10.508 18.946 1.00 0.00 N ATOM 74 CA ALA A 7 45.211 11.131 17.911 1.00 0.00 C ATOM 75 C ALA A 7 44.090 10.196 17.468 1.00 0.00 C ATOM 76 O ALA A 7 43.550 10.337 16.371 1.00 0.00 O ATOM 77 CB ALA A 7 46.080 11.498 16.713 1.00 0.00 C ATOM 0 H ALA A 7 46.790 9.930 18.591 1.00 0.00 H new ATOM 0 HA ALA A 7 44.764 12.035 18.325 1.00 0.00 H new ATOM 0 HB1 ALA A 7 45.463 11.963 15.944 1.00 0.00 H new ATOM 0 HB2 ALA A 7 46.856 12.196 17.027 1.00 0.00 H new ATOM 0 HB3 ALA A 7 46.544 10.597 16.310 1.00 0.00 H new ATOM 83 N LYS A 8 43.739 9.240 18.325 1.00 0.00 N ATOM 84 CA LYS A 8 42.681 8.288 18.018 1.00 0.00 C ATOM 85 C LYS A 8 41.353 9.012 17.855 1.00 0.00 C ATOM 86 O LYS A 8 40.479 8.567 17.112 1.00 0.00 O ATOM 87 CB LYS A 8 42.575 7.254 19.136 1.00 0.00 C ATOM 88 CG LYS A 8 43.647 6.161 18.992 1.00 0.00 C ATOM 89 CD LYS A 8 43.614 5.511 17.598 1.00 0.00 C ATOM 90 CE LYS A 8 42.185 5.264 17.089 1.00 0.00 C ATOM 91 NZ LYS A 8 41.359 4.541 18.101 1.00 0.00 N ATOM 0 H LYS A 8 44.174 9.106 19.238 1.00 0.00 H new ATOM 0 HA LYS A 8 42.922 7.782 17.083 1.00 0.00 H new ATOM 0 HB2 LYS A 8 42.684 7.748 20.102 1.00 0.00 H new ATOM 0 HB3 LYS A 8 41.585 6.799 19.120 1.00 0.00 H new ATOM 0 HG2 LYS A 8 44.632 6.592 19.169 1.00 0.00 H new ATOM 0 HG3 LYS A 8 43.492 5.397 19.754 1.00 0.00 H new ATOM 0 HD2 LYS A 8 44.141 6.152 16.891 1.00 0.00 H new ATOM 0 HD3 LYS A 8 44.152 4.563 17.631 1.00 0.00 H new ATOM 0 HE2 LYS A 8 41.714 6.217 16.848 1.00 0.00 H new ATOM 0 HE3 LYS A 8 42.222 4.684 16.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 40.892 3.728 17.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 41.970 4.206 18.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 40.638 5.185 18.485 1.00 0.00 H new ATOM 105 N ALA A 9 41.208 10.133 18.552 1.00 0.00 N ATOM 106 CA ALA A 9 39.986 10.925 18.483 1.00 0.00 C ATOM 107 C ALA A 9 39.713 11.346 17.045 1.00 0.00 C ATOM 108 O ALA A 9 38.581 11.266 16.569 1.00 0.00 O ATOM 109 CB ALA A 9 40.114 12.159 19.371 1.00 0.00 C ATOM 0 H ALA A 9 41.923 10.514 19.172 1.00 0.00 H new ATOM 0 HA ALA A 9 39.153 10.317 18.836 1.00 0.00 H new ATOM 0 HB1 ALA A 9 39.197 12.745 19.314 1.00 0.00 H new ATOM 0 HB2 ALA A 9 40.283 11.849 20.402 1.00 0.00 H new ATOM 0 HB3 ALA A 9 40.954 12.765 19.032 1.00 0.00 H new ATOM 115 N ALA A 10 40.759 11.795 16.357 1.00 0.00 N ATOM 116 CA ALA A 10 40.637 12.232 14.971 1.00 0.00 C ATOM 117 C ALA A 10 40.032 11.126 14.113 1.00 0.00 C ATOM 118 O ALA A 10 39.190 11.386 13.254 1.00 0.00 O ATOM 119 CB ALA A 10 42.009 12.616 14.425 1.00 0.00 C ATOM 0 H ALA A 10 41.702 11.866 16.738 1.00 0.00 H new ATOM 0 HA ALA A 10 39.979 13.100 14.937 1.00 0.00 H new ATOM 0 HB1 ALA A 10 41.910 12.941 13.389 1.00 0.00 H new ATOM 0 HB2 ALA A 10 42.424 13.428 15.022 1.00 0.00 H new ATOM 0 HB3 ALA A 10 42.674 11.754 14.473 1.00 0.00 H new ATOM 125 N PHE A 11 40.468 9.894 14.351 1.00 0.00 N ATOM 126 CA PHE A 11 39.971 8.744 13.599 1.00 0.00 C ATOM 127 C PHE A 11 38.528 8.447 13.979 1.00 0.00 C ATOM 128 O PHE A 11 37.680 8.221 13.115 1.00 0.00 O ATOM 129 CB PHE A 11 40.843 7.524 13.882 1.00 0.00 C ATOM 130 CG PHE A 11 40.454 6.316 13.050 1.00 0.00 C ATOM 131 CD1 PHE A 11 40.750 6.287 11.693 1.00 0.00 C ATOM 132 CD2 PHE A 11 39.802 5.232 13.634 1.00 0.00 C ATOM 133 CE1 PHE A 11 40.399 5.187 10.928 1.00 0.00 C ATOM 134 CE2 PHE A 11 39.453 4.136 12.863 1.00 0.00 C ATOM 135 CZ PHE A 11 39.752 4.113 11.513 1.00 0.00 C ATOM 0 H PHE A 11 41.165 9.664 15.059 1.00 0.00 H new ATOM 0 HA PHE A 11 40.012 8.977 12.535 1.00 0.00 H new ATOM 0 HB2 PHE A 11 41.885 7.775 13.685 1.00 0.00 H new ATOM 0 HB3 PHE A 11 40.771 7.269 14.939 1.00 0.00 H new ATOM 0 HD1 PHE A 11 41.255 7.124 11.234 1.00 0.00 H new ATOM 0 HD2 PHE A 11 39.569 5.247 14.688 1.00 0.00 H new ATOM 0 HE1 PHE A 11 40.631 5.168 9.873 1.00 0.00 H new ATOM 0 HE2 PHE A 11 38.946 3.297 13.317 1.00 0.00 H new ATOM 0 HZ PHE A 11 39.480 3.256 10.915 1.00 0.00 H new ATOM 145 N ASN A 12 38.259 8.442 15.278 1.00 0.00 N ATOM 146 CA ASN A 12 36.918 8.166 15.785 1.00 0.00 C ATOM 147 C ASN A 12 35.953 9.283 15.405 1.00 0.00 C ATOM 148 O ASN A 12 34.796 9.027 15.069 1.00 0.00 O ATOM 149 CB ASN A 12 36.961 8.014 17.303 1.00 0.00 C ATOM 150 CG ASN A 12 35.828 7.112 17.772 1.00 0.00 C ATOM 151 OD1 ASN A 12 34.807 6.978 17.098 1.00 0.00 O ATOM 152 ND2 ASN A 12 36.009 6.490 18.931 1.00 0.00 N ATOM 0 H ASN A 12 38.953 8.626 16.003 1.00 0.00 H new ATOM 0 HA ASN A 12 36.564 7.238 15.336 1.00 0.00 H new ATOM 0 HB2 ASN A 12 37.920 7.594 17.607 1.00 0.00 H new ATOM 0 HB3 ASN A 12 36.877 8.992 17.777 1.00 0.00 H new ATOM 0 HD21 ASN A 12 35.285 5.871 19.296 1.00 0.00 H new ATOM 0 HD22 ASN A 12 36.872 6.631 19.456 1.00 0.00 H new ATOM 159 N SER A 13 36.431 10.521 15.463 1.00 0.00 N ATOM 160 CA SER A 13 35.600 11.679 15.126 1.00 0.00 C ATOM 161 C SER A 13 35.079 11.564 13.702 1.00 0.00 C ATOM 162 O SER A 13 34.021 12.102 13.372 1.00 0.00 O ATOM 163 CB SER A 13 36.403 12.971 15.263 1.00 0.00 C ATOM 164 OG SER A 13 35.558 14.038 15.667 1.00 0.00 O ATOM 0 H SER A 13 37.386 10.752 15.739 1.00 0.00 H new ATOM 0 HA SER A 13 34.758 11.702 15.818 1.00 0.00 H new ATOM 0 HB2 SER A 13 37.202 12.835 15.992 1.00 0.00 H new ATOM 0 HB3 SER A 13 36.878 13.214 14.312 1.00 0.00 H new ATOM 0 HG SER A 13 36.086 14.859 15.752 1.00 0.00 H new ATOM 170 N LEU A 14 35.833 10.874 12.856 1.00 0.00 N ATOM 171 CA LEU A 14 35.454 10.704 11.458 1.00 0.00 C ATOM 172 C LEU A 14 34.281 9.737 11.329 1.00 0.00 C ATOM 173 O LEU A 14 33.392 9.933 10.502 1.00 0.00 O ATOM 174 CB LEU A 14 36.651 10.187 10.658 1.00 0.00 C ATOM 175 CG LEU A 14 36.261 9.828 9.211 1.00 0.00 C ATOM 176 CD1 LEU A 14 35.683 11.042 8.472 1.00 0.00 C ATOM 177 CD2 LEU A 14 37.457 9.261 8.432 1.00 0.00 C ATOM 0 H LEU A 14 36.711 10.423 13.113 1.00 0.00 H new ATOM 0 HA LEU A 14 35.145 11.671 11.061 1.00 0.00 H new ATOM 0 HB2 LEU A 14 37.434 10.945 10.646 1.00 0.00 H new ATOM 0 HB3 LEU A 14 37.065 9.308 11.151 1.00 0.00 H new ATOM 0 HG LEU A 14 35.491 9.058 9.270 1.00 0.00 H new ATOM 0 HD11 LEU A 14 35.418 10.756 7.454 1.00 0.00 H new ATOM 0 HD12 LEU A 14 34.793 11.395 8.993 1.00 0.00 H new ATOM 0 HD13 LEU A 14 36.427 11.838 8.443 1.00 0.00 H new ATOM 0 HD21 LEU A 14 37.147 9.018 7.416 1.00 0.00 H new ATOM 0 HD22 LEU A 14 38.255 10.002 8.401 1.00 0.00 H new ATOM 0 HD23 LEU A 14 37.819 8.359 8.926 1.00 0.00 H new ATOM 189 N GLN A 15 34.295 8.686 12.142 1.00 0.00 N ATOM 190 CA GLN A 15 33.241 7.677 12.110 1.00 0.00 C ATOM 191 C GLN A 15 31.980 8.183 12.799 1.00 0.00 C ATOM 192 O GLN A 15 30.867 7.800 12.437 1.00 0.00 O ATOM 193 CB GLN A 15 33.726 6.405 12.798 1.00 0.00 C ATOM 194 CG GLN A 15 32.683 5.292 12.716 1.00 0.00 C ATOM 195 CD GLN A 15 32.885 4.293 13.845 1.00 0.00 C ATOM 196 OE1 GLN A 15 32.537 4.562 14.994 1.00 0.00 O ATOM 197 NE2 GLN A 15 33.449 3.138 13.519 1.00 0.00 N ATOM 0 H GLN A 15 35.025 8.510 12.832 1.00 0.00 H new ATOM 0 HA GLN A 15 33.002 7.464 11.068 1.00 0.00 H new ATOM 0 HB2 GLN A 15 34.654 6.070 12.334 1.00 0.00 H new ATOM 0 HB3 GLN A 15 33.951 6.618 13.843 1.00 0.00 H new ATOM 0 HG2 GLN A 15 31.681 5.718 12.774 1.00 0.00 H new ATOM 0 HG3 GLN A 15 32.758 4.784 11.754 1.00 0.00 H new ATOM 0 HE21 GLN A 15 33.722 2.958 12.553 1.00 0.00 H new ATOM 0 HE22 GLN A 15 33.610 2.429 14.235 1.00 0.00 H new ATOM 206 N ALA A 16 32.159 9.038 13.799 1.00 0.00 N ATOM 207 CA ALA A 16 31.032 9.591 14.550 1.00 0.00 C ATOM 208 C ALA A 16 30.495 10.864 13.897 1.00 0.00 C ATOM 209 O ALA A 16 29.765 11.627 14.527 1.00 0.00 O ATOM 210 CB ALA A 16 31.465 9.893 15.980 1.00 0.00 C ATOM 0 H ALA A 16 33.073 9.365 14.111 1.00 0.00 H new ATOM 0 HA ALA A 16 30.233 8.849 14.553 1.00 0.00 H new ATOM 0 HB1 ALA A 16 30.623 10.305 16.536 1.00 0.00 H new ATOM 0 HB2 ALA A 16 31.802 8.974 16.460 1.00 0.00 H new ATOM 0 HB3 ALA A 16 32.280 10.616 15.968 1.00 0.00 H new ATOM 216 N SER A 17 30.852 11.089 12.636 1.00 0.00 N ATOM 217 CA SER A 17 30.393 12.271 11.915 1.00 0.00 C ATOM 218 C SER A 17 29.953 11.893 10.506 1.00 0.00 C ATOM 219 O SER A 17 28.830 12.187 10.094 1.00 0.00 O ATOM 220 CB SER A 17 31.509 13.308 11.853 1.00 0.00 C ATOM 221 OG SER A 17 31.340 14.276 12.879 1.00 0.00 O ATOM 0 H SER A 17 31.456 10.471 12.094 1.00 0.00 H new ATOM 0 HA SER A 17 29.541 12.696 12.445 1.00 0.00 H new ATOM 0 HB2 SER A 17 32.477 12.818 11.962 1.00 0.00 H new ATOM 0 HB3 SER A 17 31.507 13.797 10.879 1.00 0.00 H new ATOM 0 HG SER A 17 32.064 14.935 12.829 1.00 0.00 H new ATOM 227 N ALA A 18 30.844 11.238 9.771 1.00 0.00 N ATOM 228 CA ALA A 18 30.553 10.814 8.406 1.00 0.00 C ATOM 229 C ALA A 18 30.192 9.335 8.376 1.00 0.00 C ATOM 230 O ALA A 18 30.898 8.525 7.776 1.00 0.00 O ATOM 231 CB ALA A 18 31.758 11.068 7.513 1.00 0.00 C ATOM 0 H ALA A 18 31.777 10.988 10.099 1.00 0.00 H new ATOM 0 HA ALA A 18 29.705 11.391 8.036 1.00 0.00 H new ATOM 0 HB1 ALA A 18 31.531 10.748 6.496 1.00 0.00 H new ATOM 0 HB2 ALA A 18 31.994 12.132 7.515 1.00 0.00 H new ATOM 0 HB3 ALA A 18 32.613 10.506 7.888 1.00 0.00 H new ATOM 237 N THR A 19 29.092 8.995 9.027 1.00 0.00 N ATOM 238 CA THR A 19 28.628 7.609 9.082 1.00 0.00 C ATOM 239 C THR A 19 28.157 7.136 7.712 1.00 0.00 C ATOM 240 O THR A 19 27.962 5.941 7.495 1.00 0.00 O ATOM 241 CB THR A 19 27.495 7.465 10.103 1.00 0.00 C ATOM 242 OG1 THR A 19 26.518 8.470 9.882 1.00 0.00 O ATOM 243 CG2 THR A 19 28.013 7.553 11.543 1.00 0.00 C ATOM 0 H THR A 19 28.499 9.657 9.527 1.00 0.00 H new ATOM 0 HA THR A 19 29.467 6.986 9.392 1.00 0.00 H new ATOM 0 HB THR A 19 27.049 6.479 9.969 1.00 0.00 H new ATOM 0 HG1 THR A 19 25.795 8.373 10.536 1.00 0.00 H new ATOM 0 HG21 THR A 19 27.179 7.446 12.237 1.00 0.00 H new ATOM 0 HG22 THR A 19 28.736 6.756 11.719 1.00 0.00 H new ATOM 0 HG23 THR A 19 28.493 8.519 11.699 1.00 0.00 H new ATOM 251 N GLU A 20 27.987 8.070 6.784 1.00 0.00 N ATOM 252 CA GLU A 20 27.556 7.736 5.434 1.00 0.00 C ATOM 253 C GLU A 20 28.743 7.281 4.590 1.00 0.00 C ATOM 254 O GLU A 20 28.594 6.997 3.405 1.00 0.00 O ATOM 255 CB GLU A 20 26.906 8.956 4.795 1.00 0.00 C ATOM 256 CG GLU A 20 25.466 8.673 4.365 1.00 0.00 C ATOM 257 CD GLU A 20 24.674 8.058 5.513 1.00 0.00 C ATOM 258 OE1 GLU A 20 24.500 8.736 6.547 1.00 0.00 O ATOM 259 OE2 GLU A 20 24.230 6.899 5.377 1.00 0.00 O ATOM 0 H GLU A 20 28.142 9.066 6.943 1.00 0.00 H new ATOM 0 HA GLU A 20 26.835 6.920 5.485 1.00 0.00 H new ATOM 0 HB2 GLU A 20 26.918 9.786 5.502 1.00 0.00 H new ATOM 0 HB3 GLU A 20 27.490 9.267 3.928 1.00 0.00 H new ATOM 0 HG2 GLU A 20 24.989 9.598 4.042 1.00 0.00 H new ATOM 0 HG3 GLU A 20 25.462 7.997 3.510 1.00 0.00 H new ATOM 266 N TYR A 21 29.921 7.230 5.203 1.00 0.00 N ATOM 267 CA TYR A 21 31.139 6.830 4.506 1.00 0.00 C ATOM 268 C TYR A 21 31.593 5.439 4.920 1.00 0.00 C ATOM 269 O TYR A 21 32.747 5.074 4.700 1.00 0.00 O ATOM 270 CB TYR A 21 32.253 7.808 4.829 1.00 0.00 C ATOM 271 CG TYR A 21 32.312 8.967 3.859 1.00 0.00 C ATOM 272 CD1 TYR A 21 31.412 10.012 3.989 1.00 0.00 C ATOM 273 CD2 TYR A 21 33.254 8.993 2.837 1.00 0.00 C ATOM 274 CE1 TYR A 21 31.452 11.078 3.107 1.00 0.00 C ATOM 275 CE2 TYR A 21 33.289 10.062 1.957 1.00 0.00 C ATOM 276 CZ TYR A 21 32.389 11.098 2.096 1.00 0.00 C ATOM 277 OH TYR A 21 32.427 12.159 1.219 1.00 0.00 O ATOM 0 H TYR A 21 30.059 7.462 6.187 1.00 0.00 H new ATOM 0 HA TYR A 21 30.919 6.826 3.438 1.00 0.00 H new ATOM 0 HB2 TYR A 21 32.112 8.192 5.839 1.00 0.00 H new ATOM 0 HB3 TYR A 21 33.207 7.282 4.818 1.00 0.00 H new ATOM 0 HD1 TYR A 21 30.677 9.995 4.780 1.00 0.00 H new ATOM 0 HD2 TYR A 21 33.958 8.181 2.729 1.00 0.00 H new ATOM 0 HE1 TYR A 21 30.750 11.893 3.211 1.00 0.00 H new ATOM 0 HE2 TYR A 21 34.020 10.084 1.163 1.00 0.00 H new ATOM 0 HH TYR A 21 33.146 12.019 0.568 1.00 0.00 H new ATOM 287 N ILE A 22 30.712 4.666 5.527 1.00 0.00 N ATOM 288 CA ILE A 22 31.084 3.330 5.964 1.00 0.00 C ATOM 289 C ILE A 22 31.032 2.340 4.795 1.00 0.00 C ATOM 290 O ILE A 22 31.918 1.497 4.654 1.00 0.00 O ATOM 291 CB ILE A 22 30.166 2.874 7.120 1.00 0.00 C ATOM 292 CG1 ILE A 22 30.478 3.642 8.426 1.00 0.00 C ATOM 293 CG2 ILE A 22 30.275 1.355 7.346 1.00 0.00 C ATOM 294 CD1 ILE A 22 31.720 3.115 9.157 1.00 0.00 C ATOM 0 H ILE A 22 29.748 4.933 5.727 1.00 0.00 H new ATOM 0 HA ILE A 22 32.110 3.356 6.330 1.00 0.00 H new ATOM 0 HB ILE A 22 29.140 3.105 6.833 1.00 0.00 H new ATOM 0 HG12 ILE A 22 30.622 4.697 8.193 1.00 0.00 H new ATOM 0 HG13 ILE A 22 29.618 3.577 9.092 1.00 0.00 H new ATOM 0 HG21 ILE A 22 29.619 1.061 8.165 1.00 0.00 H new ATOM 0 HG22 ILE A 22 29.979 0.830 6.438 1.00 0.00 H new ATOM 0 HG23 ILE A 22 31.304 1.097 7.595 1.00 0.00 H new ATOM 0 HD11 ILE A 22 31.883 3.697 10.064 1.00 0.00 H new ATOM 0 HD12 ILE A 22 31.571 2.068 9.420 1.00 0.00 H new ATOM 0 HD13 ILE A 22 32.590 3.205 8.507 1.00 0.00 H new ATOM 306 N GLY A 23 29.988 2.421 3.981 1.00 0.00 N ATOM 307 CA GLY A 23 29.830 1.499 2.857 1.00 0.00 C ATOM 308 C GLY A 23 30.459 2.022 1.567 1.00 0.00 C ATOM 309 O GLY A 23 30.361 1.375 0.524 1.00 0.00 O ATOM 0 H GLY A 23 29.241 3.109 4.074 1.00 0.00 H new ATOM 0 HA2 GLY A 23 30.282 0.541 3.113 1.00 0.00 H new ATOM 0 HA3 GLY A 23 28.769 1.316 2.690 1.00 0.00 H new ATOM 313 N TYR A 24 31.092 3.189 1.620 1.00 0.00 N ATOM 314 CA TYR A 24 31.711 3.760 0.421 1.00 0.00 C ATOM 315 C TYR A 24 33.193 4.068 0.637 1.00 0.00 C ATOM 316 O TYR A 24 34.008 3.850 -0.260 1.00 0.00 O ATOM 317 CB TYR A 24 30.964 5.023 -0.006 1.00 0.00 C ATOM 318 CG TYR A 24 29.472 4.941 0.256 1.00 0.00 C ATOM 319 CD1 TYR A 24 28.746 3.868 -0.242 1.00 0.00 C ATOM 320 CD2 TYR A 24 28.824 5.922 0.994 1.00 0.00 C ATOM 321 CE1 TYR A 24 27.385 3.779 -0.003 1.00 0.00 C ATOM 322 CE2 TYR A 24 27.462 5.827 1.230 1.00 0.00 C ATOM 323 CZ TYR A 24 26.750 4.757 0.732 1.00 0.00 C ATOM 324 OH TYR A 24 25.397 4.667 0.968 1.00 0.00 O ATOM 0 H TYR A 24 31.191 3.753 2.464 1.00 0.00 H new ATOM 0 HA TYR A 24 31.643 3.016 -0.372 1.00 0.00 H new ATOM 0 HB2 TYR A 24 31.375 5.880 0.527 1.00 0.00 H new ATOM 0 HB3 TYR A 24 31.133 5.197 -1.069 1.00 0.00 H new ATOM 0 HD1 TYR A 24 29.244 3.101 -0.817 1.00 0.00 H new ATOM 0 HD2 TYR A 24 29.382 6.760 1.385 1.00 0.00 H new ATOM 0 HE1 TYR A 24 26.821 2.944 -0.392 1.00 0.00 H new ATOM 0 HE2 TYR A 24 26.959 6.591 1.804 1.00 0.00 H new ATOM 0 HH TYR A 24 25.106 5.436 1.502 1.00 0.00 H new ATOM 334 N ALA A 25 33.550 4.574 1.817 1.00 0.00 N ATOM 335 CA ALA A 25 34.943 4.900 2.112 1.00 0.00 C ATOM 336 C ALA A 25 35.801 3.639 2.148 1.00 0.00 C ATOM 337 O ALA A 25 37.028 3.714 2.074 1.00 0.00 O ATOM 338 CB ALA A 25 35.039 5.630 3.447 1.00 0.00 C ATOM 0 H ALA A 25 32.899 4.766 2.578 1.00 0.00 H new ATOM 0 HA ALA A 25 35.316 5.549 1.320 1.00 0.00 H new ATOM 0 HB1 ALA A 25 36.082 5.868 3.657 1.00 0.00 H new ATOM 0 HB2 ALA A 25 34.458 6.551 3.400 1.00 0.00 H new ATOM 0 HB3 ALA A 25 34.646 4.993 4.239 1.00 0.00 H new ATOM 344 N TRP A 26 35.157 2.480 2.263 1.00 0.00 N ATOM 345 CA TRP A 26 35.874 1.211 2.310 1.00 0.00 C ATOM 346 C TRP A 26 36.328 0.805 0.914 1.00 0.00 C ATOM 347 O TRP A 26 37.346 0.132 0.754 1.00 0.00 O ATOM 348 CB TRP A 26 34.983 0.126 2.908 1.00 0.00 C ATOM 349 CG TRP A 26 35.450 -0.310 4.262 1.00 0.00 C ATOM 350 CD1 TRP A 26 35.059 0.204 5.465 1.00 0.00 C ATOM 351 CD2 TRP A 26 36.408 -1.348 4.554 1.00 0.00 C ATOM 352 NE1 TRP A 26 35.714 -0.461 6.462 1.00 0.00 N ATOM 353 CE2 TRP A 26 36.542 -1.411 5.947 1.00 0.00 C ATOM 354 CE3 TRP A 26 37.159 -2.229 3.775 1.00 0.00 C ATOM 355 CZ2 TRP A 26 37.392 -2.313 6.565 1.00 0.00 C ATOM 356 CZ3 TRP A 26 38.013 -3.136 4.387 1.00 0.00 C ATOM 357 CH2 TRP A 26 38.129 -3.177 5.770 1.00 0.00 C ATOM 0 H TRP A 26 34.142 2.395 2.325 1.00 0.00 H new ATOM 0 HA TRP A 26 36.755 1.333 2.941 1.00 0.00 H new ATOM 0 HB2 TRP A 26 33.961 0.498 2.981 1.00 0.00 H new ATOM 0 HB3 TRP A 26 34.963 -0.734 2.239 1.00 0.00 H new ATOM 0 HD1 TRP A 26 34.348 1.005 5.605 1.00 0.00 H new ATOM 0 HE1 TRP A 26 35.598 -0.272 7.458 1.00 0.00 H new ATOM 0 HE3 TRP A 26 37.076 -2.205 2.698 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 37.479 -2.343 7.641 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 38.593 -3.817 3.781 1.00 0.00 H new ATOM 0 HH2 TRP A 26 38.799 -3.888 6.230 1.00 0.00 H new ATOM 368 N ALA A 27 35.572 1.222 -0.095 1.00 0.00 N ATOM 369 CA ALA A 27 35.903 0.906 -1.481 1.00 0.00 C ATOM 370 C ALA A 27 37.158 1.659 -1.909 1.00 0.00 C ATOM 371 O ALA A 27 37.871 1.232 -2.817 1.00 0.00 O ATOM 372 CB ALA A 27 34.737 1.277 -2.393 1.00 0.00 C ATOM 0 H ALA A 27 34.726 1.780 0.020 1.00 0.00 H new ATOM 0 HA ALA A 27 36.091 -0.165 -1.561 1.00 0.00 H new ATOM 0 HB1 ALA A 27 34.992 1.038 -3.425 1.00 0.00 H new ATOM 0 HB2 ALA A 27 33.851 0.714 -2.099 1.00 0.00 H new ATOM 0 HB3 ALA A 27 34.533 2.344 -2.307 1.00 0.00 H new ATOM 378 N MET A 28 37.425 2.781 -1.246 1.00 0.00 N ATOM 379 CA MET A 28 38.596 3.598 -1.552 1.00 0.00 C ATOM 380 C MET A 28 39.824 3.052 -0.835 1.00 0.00 C ATOM 381 O MET A 28 40.927 3.062 -1.380 1.00 0.00 O ATOM 382 CB MET A 28 38.351 5.050 -1.122 1.00 0.00 C ATOM 383 CG MET A 28 38.056 5.979 -2.304 1.00 0.00 C ATOM 384 SD MET A 28 39.310 5.891 -3.595 1.00 0.00 S ATOM 385 CE MET A 28 40.233 7.402 -3.274 1.00 0.00 C ATOM 0 H MET A 28 36.844 3.146 -0.491 1.00 0.00 H new ATOM 0 HA MET A 28 38.770 3.566 -2.628 1.00 0.00 H new ATOM 0 HB2 MET A 28 37.514 5.081 -0.424 1.00 0.00 H new ATOM 0 HB3 MET A 28 39.226 5.418 -0.587 1.00 0.00 H new ATOM 0 HG2 MET A 28 37.086 5.721 -2.729 1.00 0.00 H new ATOM 0 HG3 MET A 28 37.984 7.005 -1.944 1.00 0.00 H new ATOM 0 HE1 MET A 28 41.047 7.491 -3.994 1.00 0.00 H new ATOM 0 HE2 MET A 28 39.569 8.261 -3.369 1.00 0.00 H new ATOM 0 HE3 MET A 28 40.643 7.370 -2.265 1.00 0.00 H new ATOM 395 N VAL A 29 39.628 2.577 0.390 1.00 0.00 N ATOM 396 CA VAL A 29 40.719 2.028 1.182 1.00 0.00 C ATOM 397 C VAL A 29 41.390 0.881 0.429 1.00 0.00 C ATOM 398 O VAL A 29 42.601 0.687 0.528 1.00 0.00 O ATOM 399 CB VAL A 29 40.178 1.546 2.528 1.00 0.00 C ATOM 400 CG1 VAL A 29 41.245 0.782 3.304 1.00 0.00 C ATOM 401 CG2 VAL A 29 39.673 2.727 3.354 1.00 0.00 C ATOM 0 H VAL A 29 38.721 2.562 0.856 1.00 0.00 H new ATOM 0 HA VAL A 29 41.465 2.803 1.358 1.00 0.00 H new ATOM 0 HB VAL A 29 39.346 0.870 2.333 1.00 0.00 H new ATOM 0 HG11 VAL A 29 40.834 0.450 4.258 1.00 0.00 H new ATOM 0 HG12 VAL A 29 41.565 -0.085 2.726 1.00 0.00 H new ATOM 0 HG13 VAL A 29 42.100 1.433 3.484 1.00 0.00 H new ATOM 0 HG21 VAL A 29 39.291 2.366 4.309 1.00 0.00 H new ATOM 0 HG22 VAL A 29 40.492 3.424 3.531 1.00 0.00 H new ATOM 0 HG23 VAL A 29 38.875 3.235 2.813 1.00 0.00 H new ATOM 411 N VAL A 30 40.595 0.123 -0.319 1.00 0.00 N ATOM 412 CA VAL A 30 41.103 -1.000 -1.085 1.00 0.00 C ATOM 413 C VAL A 30 42.051 -0.514 -2.176 1.00 0.00 C ATOM 414 O VAL A 30 43.046 -1.170 -2.486 1.00 0.00 O ATOM 415 CB VAL A 30 39.928 -1.757 -1.698 1.00 0.00 C ATOM 416 CG1 VAL A 30 40.422 -2.880 -2.592 1.00 0.00 C ATOM 417 CG2 VAL A 30 39.015 -2.310 -0.606 1.00 0.00 C ATOM 0 H VAL A 30 39.590 0.271 -0.408 1.00 0.00 H new ATOM 0 HA VAL A 30 41.660 -1.667 -0.426 1.00 0.00 H new ATOM 0 HB VAL A 30 39.354 -1.058 -2.307 1.00 0.00 H new ATOM 0 HG11 VAL A 30 39.569 -3.407 -3.019 1.00 0.00 H new ATOM 0 HG12 VAL A 30 41.031 -2.465 -3.395 1.00 0.00 H new ATOM 0 HG13 VAL A 30 41.021 -3.576 -2.005 1.00 0.00 H new ATOM 0 HG21 VAL A 30 38.184 -2.846 -1.064 1.00 0.00 H new ATOM 0 HG22 VAL A 30 39.580 -2.991 0.030 1.00 0.00 H new ATOM 0 HG23 VAL A 30 38.629 -1.488 -0.004 1.00 0.00 H new ATOM 427 N VAL A 31 41.735 0.638 -2.760 1.00 0.00 N ATOM 428 CA VAL A 31 42.547 1.213 -3.818 1.00 0.00 C ATOM 429 C VAL A 31 43.803 1.870 -3.247 1.00 0.00 C ATOM 430 O VAL A 31 44.770 2.111 -3.970 1.00 0.00 O ATOM 431 CB VAL A 31 41.709 2.229 -4.592 1.00 0.00 C ATOM 432 CG1 VAL A 31 42.562 3.003 -5.585 1.00 0.00 C ATOM 433 CG2 VAL A 31 40.561 1.529 -5.316 1.00 0.00 C ATOM 0 H VAL A 31 40.915 1.192 -2.513 1.00 0.00 H new ATOM 0 HA VAL A 31 42.871 0.421 -4.493 1.00 0.00 H new ATOM 0 HB VAL A 31 41.296 2.939 -3.875 1.00 0.00 H new ATOM 0 HG11 VAL A 31 41.938 3.718 -6.121 1.00 0.00 H new ATOM 0 HG12 VAL A 31 43.349 3.536 -5.051 1.00 0.00 H new ATOM 0 HG13 VAL A 31 43.012 2.310 -6.296 1.00 0.00 H new ATOM 0 HG21 VAL A 31 39.973 2.266 -5.863 1.00 0.00 H new ATOM 0 HG22 VAL A 31 40.965 0.796 -6.014 1.00 0.00 H new ATOM 0 HG23 VAL A 31 39.925 1.025 -4.588 1.00 0.00 H new ATOM 443 N ILE A 32 43.783 2.164 -1.954 1.00 0.00 N ATOM 444 CA ILE A 32 44.921 2.802 -1.295 1.00 0.00 C ATOM 445 C ILE A 32 45.826 1.768 -0.623 1.00 0.00 C ATOM 446 O ILE A 32 47.032 1.980 -0.502 1.00 0.00 O ATOM 447 CB ILE A 32 44.425 3.812 -0.264 1.00 0.00 C ATOM 448 CG1 ILE A 32 43.562 4.876 -0.942 1.00 0.00 C ATOM 449 CG2 ILE A 32 45.600 4.459 0.467 1.00 0.00 C ATOM 450 CD1 ILE A 32 43.152 5.974 0.036 1.00 0.00 C ATOM 0 H ILE A 32 42.993 1.972 -1.338 1.00 0.00 H new ATOM 0 HA ILE A 32 45.507 3.318 -2.055 1.00 0.00 H new ATOM 0 HB ILE A 32 43.817 3.286 0.472 1.00 0.00 H new ATOM 0 HG12 ILE A 32 44.112 5.316 -1.774 1.00 0.00 H new ATOM 0 HG13 ILE A 32 42.670 4.409 -1.361 1.00 0.00 H new ATOM 0 HG21 ILE A 32 45.224 5.176 1.197 1.00 0.00 H new ATOM 0 HG22 ILE A 32 46.179 3.690 0.978 1.00 0.00 H new ATOM 0 HG23 ILE A 32 46.237 4.974 -0.252 1.00 0.00 H new ATOM 0 HD11 ILE A 32 42.540 6.712 -0.482 1.00 0.00 H new ATOM 0 HD12 ILE A 32 42.579 5.537 0.854 1.00 0.00 H new ATOM 0 HD13 ILE A 32 44.044 6.458 0.435 1.00 0.00 H new ATOM 462 N VAL A 33 45.245 0.654 -0.186 1.00 0.00 N ATOM 463 CA VAL A 33 45.998 -0.398 0.470 1.00 0.00 C ATOM 464 C VAL A 33 47.072 -0.946 -0.467 1.00 0.00 C ATOM 465 O VAL A 33 48.146 -1.352 -0.022 1.00 0.00 O ATOM 466 CB VAL A 33 45.028 -1.498 0.896 1.00 0.00 C ATOM 467 CG1 VAL A 33 45.777 -2.726 1.378 1.00 0.00 C ATOM 468 CG2 VAL A 33 44.091 -0.986 1.985 1.00 0.00 C ATOM 0 H VAL A 33 44.248 0.461 -0.278 1.00 0.00 H new ATOM 0 HA VAL A 33 46.503 -0.002 1.351 1.00 0.00 H new ATOM 0 HB VAL A 33 44.434 -1.782 0.027 1.00 0.00 H new ATOM 0 HG11 VAL A 33 45.063 -3.494 1.675 1.00 0.00 H new ATOM 0 HG12 VAL A 33 46.406 -3.107 0.574 1.00 0.00 H new ATOM 0 HG13 VAL A 33 46.400 -2.460 2.232 1.00 0.00 H new ATOM 0 HG21 VAL A 33 43.405 -1.781 2.278 1.00 0.00 H new ATOM 0 HG22 VAL A 33 44.675 -0.673 2.850 1.00 0.00 H new ATOM 0 HG23 VAL A 33 43.522 -0.138 1.606 1.00 0.00 H new ATOM 478 N GLY A 34 46.777 -0.957 -1.763 1.00 0.00 N ATOM 479 CA GLY A 34 47.723 -1.458 -2.756 1.00 0.00 C ATOM 480 C GLY A 34 48.858 -0.467 -2.963 1.00 0.00 C ATOM 481 O GLY A 34 50.030 -0.823 -2.844 1.00 0.00 O ATOM 0 H GLY A 34 45.893 -0.626 -2.150 1.00 0.00 H new ATOM 0 HA2 GLY A 34 48.126 -2.417 -2.431 1.00 0.00 H new ATOM 0 HA3 GLY A 34 47.208 -1.632 -3.701 1.00 0.00 H new ATOM 485 N ALA A 35 48.507 0.782 -3.266 1.00 0.00 N ATOM 486 CA ALA A 35 49.507 1.830 -3.479 1.00 0.00 C ATOM 487 C ALA A 35 50.543 1.790 -2.364 1.00 0.00 C ATOM 488 O ALA A 35 51.715 2.103 -2.572 1.00 0.00 O ATOM 489 CB ALA A 35 48.830 3.197 -3.516 1.00 0.00 C ATOM 0 H ALA A 35 47.541 1.093 -3.370 1.00 0.00 H new ATOM 0 HA ALA A 35 50.006 1.658 -4.433 1.00 0.00 H new ATOM 0 HB1 ALA A 35 49.581 3.971 -3.675 1.00 0.00 H new ATOM 0 HB2 ALA A 35 48.105 3.222 -4.330 1.00 0.00 H new ATOM 0 HB3 ALA A 35 48.319 3.376 -2.570 1.00 0.00 H new ATOM 495 N THR A 36 50.094 1.383 -1.181 1.00 0.00 N ATOM 496 CA THR A 36 50.962 1.270 -0.016 1.00 0.00 C ATOM 497 C THR A 36 52.016 0.197 -0.267 1.00 0.00 C ATOM 498 O THR A 36 53.195 0.386 0.034 1.00 0.00 O ATOM 499 CB THR A 36 50.116 0.914 1.208 1.00 0.00 C ATOM 500 OG1 THR A 36 49.260 1.997 1.537 1.00 0.00 O ATOM 501 CG2 THR A 36 50.991 0.563 2.406 1.00 0.00 C ATOM 0 H THR A 36 49.124 1.124 -1.004 1.00 0.00 H new ATOM 0 HA THR A 36 51.467 2.219 0.165 1.00 0.00 H new ATOM 0 HB THR A 36 49.517 0.038 0.959 1.00 0.00 H new ATOM 0 HG1 THR A 36 48.527 2.043 0.888 1.00 0.00 H new ATOM 0 HG21 THR A 36 50.358 0.315 3.258 1.00 0.00 H new ATOM 0 HG22 THR A 36 51.619 -0.293 2.159 1.00 0.00 H new ATOM 0 HG23 THR A 36 51.622 1.415 2.658 1.00 0.00 H new ATOM 509 N ILE A 37 51.580 -0.926 -0.826 1.00 0.00 N ATOM 510 CA ILE A 37 52.477 -2.035 -1.128 1.00 0.00 C ATOM 511 C ILE A 37 53.535 -1.594 -2.135 1.00 0.00 C ATOM 512 O ILE A 37 54.635 -2.144 -2.173 1.00 0.00 O ATOM 513 CB ILE A 37 51.671 -3.211 -1.680 1.00 0.00 C ATOM 514 CG1 ILE A 37 50.718 -3.741 -0.616 1.00 0.00 C ATOM 515 CG2 ILE A 37 52.588 -4.326 -2.179 1.00 0.00 C ATOM 516 CD1 ILE A 37 49.979 -4.990 -1.092 1.00 0.00 C ATOM 0 H ILE A 37 50.606 -1.093 -1.080 1.00 0.00 H new ATOM 0 HA ILE A 37 52.981 -2.350 -0.214 1.00 0.00 H new ATOM 0 HB ILE A 37 51.089 -2.853 -2.529 1.00 0.00 H new ATOM 0 HG12 ILE A 37 51.277 -3.972 0.291 1.00 0.00 H new ATOM 0 HG13 ILE A 37 49.995 -2.967 -0.356 1.00 0.00 H new ATOM 0 HG21 ILE A 37 51.985 -5.148 -2.565 1.00 0.00 H new ATOM 0 HG22 ILE A 37 53.229 -3.942 -2.973 1.00 0.00 H new ATOM 0 HG23 ILE A 37 53.206 -4.685 -1.356 1.00 0.00 H new ATOM 0 HD11 ILE A 37 49.309 -5.338 -0.306 1.00 0.00 H new ATOM 0 HD12 ILE A 37 49.399 -4.752 -1.984 1.00 0.00 H new ATOM 0 HD13 ILE A 37 50.701 -5.773 -1.327 1.00 0.00 H new ATOM 528 N GLY A 38 53.193 -0.601 -2.948 1.00 0.00 N ATOM 529 CA GLY A 38 54.110 -0.085 -3.957 1.00 0.00 C ATOM 530 C GLY A 38 55.280 0.632 -3.310 1.00 0.00 C ATOM 531 O GLY A 38 56.438 0.268 -3.509 1.00 0.00 O ATOM 0 H GLY A 38 52.285 -0.136 -2.928 1.00 0.00 H new ATOM 0 HA2 GLY A 38 54.477 -0.905 -4.574 1.00 0.00 H new ATOM 0 HA3 GLY A 38 53.580 0.600 -4.619 1.00 0.00 H new ATOM 535 N ILE A 39 54.964 1.663 -2.545 1.00 0.00 N ATOM 536 CA ILE A 39 55.979 2.454 -1.871 1.00 0.00 C ATOM 537 C ILE A 39 56.776 1.596 -0.894 1.00 0.00 C ATOM 538 O ILE A 39 58.000 1.705 -0.819 1.00 0.00 O ATOM 539 CB ILE A 39 55.318 3.611 -1.135 1.00 0.00 C ATOM 540 CG1 ILE A 39 54.488 4.460 -2.101 1.00 0.00 C ATOM 541 CG2 ILE A 39 56.370 4.462 -0.448 1.00 0.00 C ATOM 542 CD1 ILE A 39 53.114 4.776 -1.519 1.00 0.00 C ATOM 0 H ILE A 39 54.007 1.973 -2.375 1.00 0.00 H new ATOM 0 HA ILE A 39 56.669 2.847 -2.618 1.00 0.00 H new ATOM 0 HB ILE A 39 54.648 3.204 -0.377 1.00 0.00 H new ATOM 0 HG12 ILE A 39 55.016 5.389 -2.318 1.00 0.00 H new ATOM 0 HG13 ILE A 39 54.372 3.930 -3.047 1.00 0.00 H new ATOM 0 HG21 ILE A 39 55.886 5.287 0.075 1.00 0.00 H new ATOM 0 HG22 ILE A 39 56.921 3.852 0.267 1.00 0.00 H new ATOM 0 HG23 ILE A 39 57.059 4.860 -1.193 1.00 0.00 H new ATOM 0 HD11 ILE A 39 52.549 5.380 -2.228 1.00 0.00 H new ATOM 0 HD12 ILE A 39 52.578 3.847 -1.326 1.00 0.00 H new ATOM 0 HD13 ILE A 39 53.232 5.327 -0.586 1.00 0.00 H new ATOM 554 N LYS A 40 56.081 0.747 -0.144 1.00 0.00 N ATOM 555 CA LYS A 40 56.728 -0.119 0.826 1.00 0.00 C ATOM 556 C LYS A 40 57.798 -0.972 0.155 1.00 0.00 C ATOM 557 O LYS A 40 58.879 -1.176 0.707 1.00 0.00 O ATOM 558 CB LYS A 40 55.684 -1.011 1.483 1.00 0.00 C ATOM 559 CG LYS A 40 56.085 -1.374 2.903 1.00 0.00 C ATOM 560 CD LYS A 40 55.216 -0.633 3.915 1.00 0.00 C ATOM 561 CE LYS A 40 55.764 0.765 4.226 1.00 0.00 C ATOM 562 NZ LYS A 40 57.249 0.752 4.364 1.00 0.00 N ATOM 0 H LYS A 40 55.067 0.643 -0.192 1.00 0.00 H new ATOM 0 HA LYS A 40 57.210 0.497 1.585 1.00 0.00 H new ATOM 0 HB2 LYS A 40 54.721 -0.501 1.494 1.00 0.00 H new ATOM 0 HB3 LYS A 40 55.557 -1.920 0.895 1.00 0.00 H new ATOM 0 HG2 LYS A 40 55.987 -2.450 3.050 1.00 0.00 H new ATOM 0 HG3 LYS A 40 57.134 -1.125 3.065 1.00 0.00 H new ATOM 0 HD2 LYS A 40 54.201 -0.547 3.527 1.00 0.00 H new ATOM 0 HD3 LYS A 40 55.157 -1.213 4.836 1.00 0.00 H new ATOM 0 HE2 LYS A 40 55.477 1.454 3.432 1.00 0.00 H new ATOM 0 HE3 LYS A 40 55.315 1.136 5.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 57.544 1.506 5.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 57.555 -0.169 4.738 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 57.686 0.910 3.433 1.00 0.00 H new ATOM 576 N LEU A 41 57.488 -1.471 -1.035 1.00 0.00 N ATOM 577 CA LEU A 41 58.419 -2.307 -1.784 1.00 0.00 C ATOM 578 C LEU A 41 59.750 -1.587 -1.980 1.00 0.00 C ATOM 579 O LEU A 41 60.791 -2.223 -2.146 1.00 0.00 O ATOM 580 CB LEU A 41 57.815 -2.661 -3.141 1.00 0.00 C ATOM 581 CG LEU A 41 56.956 -3.927 -3.064 1.00 0.00 C ATOM 582 CD1 LEU A 41 56.399 -4.274 -4.442 1.00 0.00 C ATOM 583 CD2 LEU A 41 57.750 -5.108 -2.500 1.00 0.00 C ATOM 0 H LEU A 41 56.596 -1.311 -1.504 1.00 0.00 H new ATOM 0 HA LEU A 41 58.601 -3.221 -1.218 1.00 0.00 H new ATOM 0 HB2 LEU A 41 57.207 -1.829 -3.497 1.00 0.00 H new ATOM 0 HB3 LEU A 41 58.614 -2.806 -3.868 1.00 0.00 H new ATOM 0 HG LEU A 41 56.127 -3.727 -2.385 1.00 0.00 H new ATOM 0 HD11 LEU A 41 55.791 -5.176 -4.372 1.00 0.00 H new ATOM 0 HD12 LEU A 41 55.785 -3.449 -4.805 1.00 0.00 H new ATOM 0 HD13 LEU A 41 57.223 -4.445 -5.135 1.00 0.00 H new ATOM 0 HD21 LEU A 41 57.111 -5.990 -2.459 1.00 0.00 H new ATOM 0 HD22 LEU A 41 58.607 -5.311 -3.143 1.00 0.00 H new ATOM 0 HD23 LEU A 41 58.099 -4.866 -1.496 1.00 0.00 H new ATOM 595 N PHE A 42 59.707 -0.260 -1.964 1.00 0.00 N ATOM 596 CA PHE A 42 60.907 0.552 -2.145 1.00 0.00 C ATOM 597 C PHE A 42 61.691 0.650 -0.842 1.00 0.00 C ATOM 598 O PHE A 42 62.883 0.349 -0.799 1.00 0.00 O ATOM 599 CB PHE A 42 60.513 1.946 -2.624 1.00 0.00 C ATOM 600 CG PHE A 42 61.695 2.861 -2.824 1.00 0.00 C ATOM 601 CD1 PHE A 42 62.473 2.750 -3.964 1.00 0.00 C ATOM 602 CD2 PHE A 42 62.001 3.819 -1.870 1.00 0.00 C ATOM 603 CE1 PHE A 42 63.556 3.594 -4.151 1.00 0.00 C ATOM 604 CE2 PHE A 42 63.083 4.663 -2.057 1.00 0.00 C ATOM 605 CZ PHE A 42 63.861 4.550 -3.198 1.00 0.00 C ATOM 0 H PHE A 42 58.852 0.279 -1.827 1.00 0.00 H new ATOM 0 HA PHE A 42 61.543 0.078 -2.893 1.00 0.00 H new ATOM 0 HB2 PHE A 42 59.966 1.859 -3.563 1.00 0.00 H new ATOM 0 HB3 PHE A 42 59.833 2.394 -1.899 1.00 0.00 H new ATOM 0 HD1 PHE A 42 62.235 2.005 -4.709 1.00 0.00 H new ATOM 0 HD2 PHE A 42 61.395 3.907 -0.980 1.00 0.00 H new ATOM 0 HE1 PHE A 42 64.162 3.506 -5.041 1.00 0.00 H new ATOM 0 HE2 PHE A 42 63.320 5.409 -1.313 1.00 0.00 H new ATOM 0 HZ PHE A 42 64.705 5.208 -3.344 1.00 0.00 H new ATOM 615 N LYS A 43 61.015 1.085 0.216 1.00 0.00 N ATOM 616 CA LYS A 43 61.637 1.243 1.523 1.00 0.00 C ATOM 617 C LYS A 43 62.165 -0.083 2.068 1.00 0.00 C ATOM 618 O LYS A 43 62.955 -0.100 3.012 1.00 0.00 O ATOM 619 CB LYS A 43 60.617 1.827 2.475 1.00 0.00 C ATOM 620 CG LYS A 43 60.299 3.256 2.056 1.00 0.00 C ATOM 621 CD LYS A 43 60.887 4.288 3.035 1.00 0.00 C ATOM 622 CE LYS A 43 60.649 5.736 2.585 1.00 0.00 C ATOM 623 NZ LYS A 43 60.258 5.822 1.147 1.00 0.00 N ATOM 0 H LYS A 43 60.027 1.336 0.191 1.00 0.00 H new ATOM 0 HA LYS A 43 62.492 1.911 1.423 1.00 0.00 H new ATOM 0 HB2 LYS A 43 59.709 1.223 2.469 1.00 0.00 H new ATOM 0 HB3 LYS A 43 61.003 1.812 3.494 1.00 0.00 H new ATOM 0 HG2 LYS A 43 60.695 3.437 1.057 1.00 0.00 H new ATOM 0 HG3 LYS A 43 59.218 3.385 1.999 1.00 0.00 H new ATOM 0 HD2 LYS A 43 60.444 4.141 4.020 1.00 0.00 H new ATOM 0 HD3 LYS A 43 61.958 4.116 3.138 1.00 0.00 H new ATOM 0 HE2 LYS A 43 59.867 6.182 3.200 1.00 0.00 H new ATOM 0 HE3 LYS A 43 61.555 6.319 2.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 60.157 6.820 0.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 60.991 5.375 0.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 59.353 5.331 1.003 1.00 0.00 H new ATOM 637 N LYS A 44 61.719 -1.194 1.485 1.00 0.00 N ATOM 638 CA LYS A 44 62.144 -2.519 1.937 1.00 0.00 C ATOM 639 C LYS A 44 63.481 -2.907 1.306 1.00 0.00 C ATOM 640 O LYS A 44 64.360 -3.441 1.981 1.00 0.00 O ATOM 641 CB LYS A 44 61.070 -3.555 1.574 1.00 0.00 C ATOM 642 CG LYS A 44 60.728 -4.505 2.734 1.00 0.00 C ATOM 643 CD LYS A 44 61.878 -5.496 3.008 1.00 0.00 C ATOM 644 CE LYS A 44 61.387 -6.952 3.139 1.00 0.00 C ATOM 645 NZ LYS A 44 60.253 -7.239 2.215 1.00 0.00 N ATOM 0 H LYS A 44 61.066 -1.204 0.702 1.00 0.00 H new ATOM 0 HA LYS A 44 62.274 -2.493 3.019 1.00 0.00 H new ATOM 0 HB2 LYS A 44 60.165 -3.035 1.259 1.00 0.00 H new ATOM 0 HB3 LYS A 44 61.413 -4.141 0.722 1.00 0.00 H new ATOM 0 HG2 LYS A 44 60.524 -3.924 3.634 1.00 0.00 H new ATOM 0 HG3 LYS A 44 59.818 -5.057 2.498 1.00 0.00 H new ATOM 0 HD2 LYS A 44 62.607 -5.434 2.200 1.00 0.00 H new ATOM 0 HD3 LYS A 44 62.392 -5.206 3.924 1.00 0.00 H new ATOM 0 HE2 LYS A 44 62.210 -7.634 2.927 1.00 0.00 H new ATOM 0 HE3 LYS A 44 61.075 -7.139 4.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 60.223 -8.258 2.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 59.359 -6.950 2.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 60.384 -6.710 1.329 1.00 0.00 H new ATOM 659 N PHE A 45 63.629 -2.639 0.011 1.00 0.00 N ATOM 660 CA PHE A 45 64.856 -2.962 -0.708 1.00 0.00 C ATOM 661 C PHE A 45 65.953 -1.960 -0.385 1.00 0.00 C ATOM 662 O PHE A 45 67.138 -2.293 -0.406 1.00 0.00 O ATOM 663 CB PHE A 45 64.591 -2.940 -2.208 1.00 0.00 C ATOM 664 CG PHE A 45 64.191 -4.299 -2.757 1.00 0.00 C ATOM 665 CD1 PHE A 45 65.166 -5.257 -3.024 1.00 0.00 C ATOM 666 CD2 PHE A 45 62.853 -4.599 -2.996 1.00 0.00 C ATOM 667 CE1 PHE A 45 64.804 -6.497 -3.524 1.00 0.00 C ATOM 668 CE2 PHE A 45 62.498 -5.843 -3.496 1.00 0.00 C ATOM 669 CZ PHE A 45 63.473 -6.789 -3.758 1.00 0.00 C ATOM 0 H PHE A 45 62.911 -2.197 -0.563 1.00 0.00 H new ATOM 0 HA PHE A 45 65.182 -3.955 -0.398 1.00 0.00 H new ATOM 0 HB2 PHE A 45 63.801 -2.220 -2.422 1.00 0.00 H new ATOM 0 HB3 PHE A 45 65.486 -2.594 -2.725 1.00 0.00 H new ATOM 0 HD1 PHE A 45 66.206 -5.033 -2.841 1.00 0.00 H new ATOM 0 HD2 PHE A 45 62.090 -3.862 -2.792 1.00 0.00 H new ATOM 0 HE1 PHE A 45 65.563 -7.237 -3.731 1.00 0.00 H new ATOM 0 HE2 PHE A 45 61.459 -6.074 -3.681 1.00 0.00 H new ATOM 0 HZ PHE A 45 63.194 -7.757 -4.146 1.00 0.00 H new ATOM 679 N THR A 46 65.554 -0.729 -0.107 1.00 0.00 N ATOM 680 CA THR A 46 66.498 0.331 0.198 1.00 0.00 C ATOM 681 C THR A 46 66.886 0.323 1.674 1.00 0.00 C ATOM 682 O THR A 46 67.827 1.009 2.075 1.00 0.00 O ATOM 683 CB THR A 46 65.877 1.663 -0.188 1.00 0.00 C ATOM 684 OG1 THR A 46 64.769 1.947 0.654 1.00 0.00 O ATOM 685 CG2 THR A 46 65.436 1.645 -1.652 1.00 0.00 C ATOM 0 H THR A 46 64.576 -0.440 -0.087 1.00 0.00 H new ATOM 0 HA THR A 46 67.412 0.171 -0.373 1.00 0.00 H new ATOM 0 HB THR A 46 66.626 2.445 -0.062 1.00 0.00 H new ATOM 0 HG1 THR A 46 63.992 1.428 0.359 1.00 0.00 H new ATOM 0 HG21 THR A 46 64.994 2.607 -1.911 1.00 0.00 H new ATOM 0 HG22 THR A 46 66.300 1.460 -2.290 1.00 0.00 H new ATOM 0 HG23 THR A 46 64.699 0.855 -1.800 1.00 0.00 H new ATOM 693 N SER A 47 66.170 -0.456 2.483 1.00 0.00 N ATOM 694 CA SER A 47 66.462 -0.544 3.911 1.00 0.00 C ATOM 695 C SER A 47 67.535 -1.597 4.165 1.00 0.00 C ATOM 696 O SER A 47 68.374 -1.444 5.052 1.00 0.00 O ATOM 697 CB SER A 47 65.194 -0.898 4.682 1.00 0.00 C ATOM 698 OG SER A 47 64.429 0.271 4.939 1.00 0.00 O ATOM 0 H SER A 47 65.387 -1.033 2.175 1.00 0.00 H new ATOM 0 HA SER A 47 66.829 0.423 4.254 1.00 0.00 H new ATOM 0 HB2 SER A 47 64.600 -1.611 4.110 1.00 0.00 H new ATOM 0 HB3 SER A 47 65.456 -1.383 5.622 1.00 0.00 H new ATOM 0 HG SER A 47 63.930 0.519 4.133 1.00 0.00 H new ATOM 704 N LYS A 48 67.498 -2.670 3.379 1.00 0.00 N ATOM 705 CA LYS A 48 68.457 -3.762 3.507 1.00 0.00 C ATOM 706 C LYS A 48 69.882 -3.231 3.615 1.00 0.00 C ATOM 707 O LYS A 48 70.730 -3.837 4.271 1.00 0.00 O ATOM 708 CB LYS A 48 68.348 -4.685 2.297 1.00 0.00 C ATOM 709 CG LYS A 48 66.986 -5.373 2.238 1.00 0.00 C ATOM 710 CD LYS A 48 67.066 -6.802 2.764 1.00 0.00 C ATOM 711 CE LYS A 48 65.675 -7.416 2.911 1.00 0.00 C ATOM 712 NZ LYS A 48 64.814 -6.592 3.807 1.00 0.00 N ATOM 0 H LYS A 48 66.807 -2.806 2.641 1.00 0.00 H new ATOM 0 HA LYS A 48 68.226 -4.315 4.417 1.00 0.00 H new ATOM 0 HB2 LYS A 48 68.506 -4.110 1.384 1.00 0.00 H new ATOM 0 HB3 LYS A 48 69.135 -5.438 2.340 1.00 0.00 H new ATOM 0 HG2 LYS A 48 66.264 -4.806 2.826 1.00 0.00 H new ATOM 0 HG3 LYS A 48 66.624 -5.381 1.210 1.00 0.00 H new ATOM 0 HD2 LYS A 48 67.664 -7.409 2.085 1.00 0.00 H new ATOM 0 HD3 LYS A 48 67.573 -6.809 3.729 1.00 0.00 H new ATOM 0 HE2 LYS A 48 65.207 -7.502 1.930 1.00 0.00 H new ATOM 0 HE3 LYS A 48 65.761 -8.426 3.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 63.998 -7.156 4.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 65.365 -6.290 4.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 64.477 -5.754 3.291 1.00 0.00 H new ATOM 726 N ALA A 49 70.143 -2.105 2.953 1.00 0.00 N ATOM 727 CA ALA A 49 71.466 -1.487 2.950 1.00 0.00 C ATOM 728 C ALA A 49 72.135 -1.577 4.320 1.00 0.00 C ATOM 729 O ALA A 49 73.193 -2.190 4.465 1.00 0.00 O ATOM 730 CB ALA A 49 71.354 -0.025 2.527 1.00 0.00 C ATOM 0 H ALA A 49 69.447 -1.598 2.407 1.00 0.00 H new ATOM 0 HA ALA A 49 72.086 -2.032 2.238 1.00 0.00 H new ATOM 0 HB1 ALA A 49 72.344 0.431 2.527 1.00 0.00 H new ATOM 0 HB2 ALA A 49 70.928 0.032 1.525 1.00 0.00 H new ATOM 0 HB3 ALA A 49 70.710 0.508 3.226 1.00 0.00 H new ATOM 736 N SER A 50 71.515 -0.959 5.320 1.00 0.00 N ATOM 737 CA SER A 50 72.050 -0.965 6.676 1.00 0.00 C ATOM 738 C SER A 50 72.087 -2.384 7.233 1.00 0.00 C ATOM 739 O SER A 50 72.653 -3.273 6.562 1.00 0.00 O ATOM 740 CB SER A 50 71.196 -0.075 7.572 1.00 0.00 C ATOM 741 OG SER A 50 70.700 1.035 6.836 1.00 0.00 O ATOM 742 OXT SER A 50 71.553 -2.605 8.341 1.00 0.00 O ATOM 0 H SER A 50 70.639 -0.446 5.216 1.00 0.00 H new ATOM 0 HA SER A 50 73.069 -0.578 6.650 1.00 0.00 H new ATOM 0 HB2 SER A 50 70.365 -0.650 7.981 1.00 0.00 H new ATOM 0 HB3 SER A 50 71.788 0.276 8.418 1.00 0.00 H new ATOM 0 HG SER A 50 70.152 1.598 7.422 1.00 0.00 H new TER 748 SER A 50