USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 369 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 17 GLN : amide:sc= -0.665 K(o=-1.3,f=-2.9) USER MOD Set 1.2: A 21 SER OG : rot -168:sc= -0.665 USER MOD Set 2.1: A 8 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 12 THR OG1 : rot -115:sc= -5.57! USER MOD Single : A 1 ALA N :NH3+ -172:sc= -0.0918 (180deg=-0.151) USER MOD Single : A 3 LYS NZ :NH3+ -155:sc= 0 (180deg=-0.51) USER MOD Single : A 4 SER OG : rot 33:sc= -0.146 USER MOD Single : A 9 THR OG1 : rot 180:sc= -1.03 USER MOD Single : A 15 GLN : amide:sc= -5.6! C(o=-5.6!,f=-7.6!) USER MOD Single : A 20 HIS :FLIP no HD1:sc= -0.247 F(o=-2.3!,f=-0.25) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl -133:sc=-0.00269 (180deg=-0.113) USER MOD Single : A 25 SER OG : rot 51:sc= 0.572 USER MOD Single : A 31 SER OG : rot 71:sc= 0.904 USER MOD Single : A 38 HIS : no HD1:sc= -0.348 X(o=-0.35,f=-0.069) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -30.289 -4.385 9.701 1.00 0.00 N ATOM 2 CA ALA A 1 -31.295 -4.160 10.778 1.00 0.00 C ATOM 3 C ALA A 1 -30.852 -2.987 11.653 1.00 0.00 C ATOM 4 O ALA A 1 -31.617 -2.461 12.437 1.00 0.00 O ATOM 5 CB ALA A 1 -31.410 -5.421 11.638 1.00 0.00 C ATOM 0 H1 ALA A 1 -30.653 -5.089 9.028 1.00 0.00 H new ATOM 0 H2 ALA A 1 -30.108 -3.490 9.202 1.00 0.00 H new ATOM 0 H3 ALA A 1 -29.403 -4.732 10.121 1.00 0.00 H new ATOM 0 HA ALA A 1 -32.263 -3.934 10.330 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -32.145 -5.258 12.426 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -31.725 -6.259 11.015 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -30.442 -5.646 12.086 1.00 0.00 H new ATOM 13 N ASP A 2 -29.620 -2.571 11.528 1.00 0.00 N ATOM 14 CA ASP A 2 -29.132 -1.432 12.355 1.00 0.00 C ATOM 15 C ASP A 2 -27.656 -1.167 12.038 1.00 0.00 C ATOM 16 O ASP A 2 -27.218 -1.311 10.914 1.00 0.00 O ATOM 17 CB ASP A 2 -29.288 -1.780 13.838 1.00 0.00 C ATOM 18 CG ASP A 2 -28.351 -2.936 14.192 1.00 0.00 C ATOM 19 OD1 ASP A 2 -27.912 -3.618 13.281 1.00 0.00 O ATOM 20 OD2 ASP A 2 -28.089 -3.121 15.370 1.00 0.00 O ATOM 0 H ASP A 2 -28.932 -2.971 10.890 1.00 0.00 H new ATOM 0 HA ASP A 2 -29.714 -0.538 12.130 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -29.058 -0.910 14.453 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -30.321 -2.057 14.051 1.00 0.00 H new ATOM 25 N LYS A 3 -26.882 -0.788 13.022 1.00 0.00 N ATOM 26 CA LYS A 3 -25.438 -0.522 12.789 1.00 0.00 C ATOM 27 C LYS A 3 -24.775 -0.250 14.118 1.00 0.00 C ATOM 28 O LYS A 3 -24.956 0.771 14.753 1.00 0.00 O ATOM 29 CB LYS A 3 -25.227 0.670 11.848 1.00 0.00 C ATOM 30 CG LYS A 3 -26.562 1.350 11.530 1.00 0.00 C ATOM 31 CD LYS A 3 -26.304 2.773 11.029 1.00 0.00 C ATOM 32 CE LYS A 3 -27.437 3.691 11.492 1.00 0.00 C ATOM 33 NZ LYS A 3 -28.748 3.077 11.139 1.00 0.00 N ATOM 0 H LYS A 3 -27.195 -0.651 13.983 1.00 0.00 H new ATOM 0 HA LYS A 3 -24.995 -1.397 12.314 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -24.548 1.388 12.308 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -24.756 0.332 10.925 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -27.102 0.779 10.774 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -27.191 1.375 12.420 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -25.349 3.136 11.409 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -26.237 2.780 9.941 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -27.375 3.849 12.569 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -27.343 4.669 11.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -29.468 3.822 11.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -28.662 2.570 10.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -29.031 2.410 11.885 1.00 0.00 H new ATOM 47 N SER A 4 -24.017 -1.198 14.518 1.00 0.00 N ATOM 48 CA SER A 4 -23.290 -1.148 15.786 1.00 0.00 C ATOM 49 C SER A 4 -23.045 -2.589 16.163 1.00 0.00 C ATOM 50 O SER A 4 -23.950 -3.373 16.160 1.00 0.00 O ATOM 51 CB SER A 4 -24.117 -0.440 16.860 1.00 0.00 C ATOM 52 OG SER A 4 -25.458 -0.908 16.804 1.00 0.00 O ATOM 0 H SER A 4 -23.863 -2.055 13.987 1.00 0.00 H new ATOM 0 HA SER A 4 -22.359 -0.589 15.696 1.00 0.00 H new ATOM 0 HB2 SER A 4 -23.694 -0.631 17.846 1.00 0.00 H new ATOM 0 HB3 SER A 4 -24.089 0.639 16.705 1.00 0.00 H new ATOM 0 HG SER A 4 -25.465 -1.849 16.531 1.00 0.00 H new ATOM 58 N ASP A 5 -21.819 -2.934 16.413 1.00 0.00 N ATOM 59 CA ASP A 5 -21.424 -4.342 16.752 1.00 0.00 C ATOM 60 C ASP A 5 -22.397 -5.388 16.171 1.00 0.00 C ATOM 61 O ASP A 5 -22.535 -6.473 16.700 1.00 0.00 O ATOM 62 CB ASP A 5 -21.362 -4.498 18.273 1.00 0.00 C ATOM 63 CG ASP A 5 -20.499 -3.385 18.867 1.00 0.00 C ATOM 64 OD1 ASP A 5 -19.480 -3.073 18.275 1.00 0.00 O ATOM 65 OD2 ASP A 5 -20.873 -2.862 19.904 1.00 0.00 O ATOM 0 H ASP A 5 -21.038 -2.278 16.398 1.00 0.00 H new ATOM 0 HA ASP A 5 -20.447 -4.523 16.304 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -22.366 -4.457 18.694 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -20.947 -5.472 18.532 1.00 0.00 H new ATOM 70 N LEU A 6 -23.041 -5.080 15.080 1.00 0.00 N ATOM 71 CA LEU A 6 -23.989 -6.020 14.426 1.00 0.00 C ATOM 72 C LEU A 6 -24.009 -5.563 12.999 1.00 0.00 C ATOM 73 O LEU A 6 -23.805 -6.307 12.059 1.00 0.00 O ATOM 74 CB LEU A 6 -25.401 -5.873 14.999 1.00 0.00 C ATOM 75 CG LEU A 6 -25.408 -6.332 16.443 1.00 0.00 C ATOM 76 CD1 LEU A 6 -26.567 -5.669 17.190 1.00 0.00 C ATOM 77 CD2 LEU A 6 -25.561 -7.853 16.499 1.00 0.00 C ATOM 0 H LEU A 6 -22.944 -4.185 14.601 1.00 0.00 H new ATOM 0 HA LEU A 6 -23.689 -7.059 14.565 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -25.725 -4.834 14.934 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -26.106 -6.464 14.414 1.00 0.00 H new ATOM 0 HG LEU A 6 -24.468 -6.047 16.915 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -26.569 -6.002 18.228 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -26.449 -4.586 17.156 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -27.510 -5.946 16.719 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -25.566 -8.180 17.539 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -26.498 -8.142 16.023 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -24.728 -8.322 15.975 1.00 0.00 H new ATOM 89 N GLY A 7 -24.183 -4.285 12.866 1.00 0.00 N ATOM 90 CA GLY A 7 -24.144 -3.652 11.540 1.00 0.00 C ATOM 91 C GLY A 7 -22.807 -2.927 11.473 1.00 0.00 C ATOM 92 O GLY A 7 -22.323 -2.584 10.412 1.00 0.00 O ATOM 0 H GLY A 7 -24.354 -3.644 13.641 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -24.227 -4.396 10.748 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -24.974 -2.957 11.413 1.00 0.00 H new ATOM 96 N TYR A 8 -22.185 -2.709 12.618 1.00 0.00 N ATOM 97 CA TYR A 8 -20.879 -2.038 12.623 1.00 0.00 C ATOM 98 C TYR A 8 -19.784 -3.097 12.582 1.00 0.00 C ATOM 99 O TYR A 8 -18.632 -2.801 12.389 1.00 0.00 O ATOM 100 CB TYR A 8 -20.756 -1.213 13.890 1.00 0.00 C ATOM 101 CG TYR A 8 -19.309 -0.926 14.211 1.00 0.00 C ATOM 102 CD1 TYR A 8 -18.620 0.099 13.548 1.00 0.00 C ATOM 103 CD2 TYR A 8 -18.667 -1.683 15.192 1.00 0.00 C ATOM 104 CE1 TYR A 8 -17.283 0.363 13.870 1.00 0.00 C ATOM 105 CE2 TYR A 8 -17.330 -1.419 15.517 1.00 0.00 C ATOM 106 CZ TYR A 8 -16.639 -0.395 14.856 1.00 0.00 C ATOM 107 OH TYR A 8 -15.321 -0.135 15.175 1.00 0.00 O ATOM 0 H TYR A 8 -22.542 -2.974 13.536 1.00 0.00 H new ATOM 0 HA TYR A 8 -20.782 -1.384 11.757 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -21.299 -0.275 13.772 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -21.218 -1.746 14.721 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -19.119 0.684 12.790 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -19.201 -2.472 15.701 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -16.749 1.150 13.359 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -16.833 -2.004 16.276 1.00 0.00 H new ATOM 0 HH TYR A 8 -15.027 -0.750 15.879 1.00 0.00 H new ATOM 117 N THR A 9 -20.137 -4.332 12.771 1.00 0.00 N ATOM 118 CA THR A 9 -19.111 -5.406 12.736 1.00 0.00 C ATOM 119 C THR A 9 -18.664 -5.594 11.289 1.00 0.00 C ATOM 120 O THR A 9 -17.513 -5.400 10.945 1.00 0.00 O ATOM 121 CB THR A 9 -19.715 -6.710 13.264 1.00 0.00 C ATOM 122 OG1 THR A 9 -20.482 -6.433 14.423 1.00 0.00 O ATOM 123 CG2 THR A 9 -18.595 -7.691 13.611 1.00 0.00 C ATOM 0 H THR A 9 -21.091 -4.646 12.948 1.00 0.00 H new ATOM 0 HA THR A 9 -18.259 -5.135 13.360 1.00 0.00 H new ATOM 0 HB THR A 9 -20.354 -7.153 12.500 1.00 0.00 H new ATOM 0 HG1 THR A 9 -20.872 -7.265 14.764 1.00 0.00 H new ATOM 0 HG21 THR A 9 -19.027 -8.618 13.987 1.00 0.00 H new ATOM 0 HG22 THR A 9 -18.006 -7.901 12.718 1.00 0.00 H new ATOM 0 HG23 THR A 9 -17.953 -7.254 14.376 1.00 0.00 H new ATOM 131 N GLY A 10 -19.576 -5.961 10.435 1.00 0.00 N ATOM 132 CA GLY A 10 -19.223 -6.154 9.001 1.00 0.00 C ATOM 133 C GLY A 10 -18.733 -4.827 8.414 1.00 0.00 C ATOM 134 O GLY A 10 -17.753 -4.776 7.693 1.00 0.00 O ATOM 0 H GLY A 10 -20.553 -6.136 10.668 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -18.448 -6.915 8.905 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -20.091 -6.511 8.446 1.00 0.00 H new ATOM 138 N LEU A 11 -19.405 -3.747 8.713 1.00 0.00 N ATOM 139 CA LEU A 11 -18.981 -2.447 8.178 1.00 0.00 C ATOM 140 C LEU A 11 -17.600 -2.118 8.721 1.00 0.00 C ATOM 141 O LEU A 11 -16.800 -1.580 8.024 1.00 0.00 O ATOM 142 CB LEU A 11 -20.032 -1.376 8.539 1.00 0.00 C ATOM 143 CG LEU A 11 -19.427 -0.271 9.405 1.00 0.00 C ATOM 144 CD1 LEU A 11 -18.819 0.805 8.505 1.00 0.00 C ATOM 145 CD2 LEU A 11 -20.521 0.352 10.273 1.00 0.00 C ATOM 0 H LEU A 11 -20.232 -3.722 9.309 1.00 0.00 H new ATOM 0 HA LEU A 11 -18.911 -2.475 7.091 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -20.440 -0.942 7.626 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -20.862 -1.843 9.069 1.00 0.00 H new ATOM 0 HG LEU A 11 -18.651 -0.693 10.044 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -18.387 1.594 9.121 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -18.040 0.362 7.884 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -19.596 1.227 7.867 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -20.091 1.140 10.891 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -21.296 0.775 9.634 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -20.957 -0.414 10.914 1.00 0.00 H new ATOM 157 N THR A 12 -17.312 -2.436 9.956 1.00 0.00 N ATOM 158 CA THR A 12 -15.960 -2.133 10.497 1.00 0.00 C ATOM 159 C THR A 12 -14.924 -2.791 9.637 1.00 0.00 C ATOM 160 O THR A 12 -13.766 -2.460 9.649 1.00 0.00 O ATOM 161 CB THR A 12 -15.839 -2.645 11.922 1.00 0.00 C ATOM 162 OG1 THR A 12 -16.630 -1.814 12.721 1.00 0.00 O ATOM 163 CG2 THR A 12 -14.382 -2.579 12.382 1.00 0.00 C ATOM 0 H THR A 12 -17.952 -2.890 10.608 1.00 0.00 H new ATOM 0 HA THR A 12 -15.808 -1.054 10.496 1.00 0.00 H new ATOM 0 HB THR A 12 -16.166 -3.682 11.992 1.00 0.00 H new ATOM 0 HG1 THR A 12 -16.058 -1.318 13.344 1.00 0.00 H new ATOM 0 HG21 THR A 12 -14.306 -2.948 13.405 1.00 0.00 H new ATOM 0 HG22 THR A 12 -13.765 -3.195 11.727 1.00 0.00 H new ATOM 0 HG23 THR A 12 -14.034 -1.547 12.342 1.00 0.00 H new ATOM 171 N ASP A 13 -15.345 -3.732 8.897 1.00 0.00 N ATOM 172 CA ASP A 13 -14.411 -4.428 8.010 1.00 0.00 C ATOM 173 C ASP A 13 -14.083 -3.518 6.843 1.00 0.00 C ATOM 174 O ASP A 13 -12.943 -3.412 6.425 1.00 0.00 O ATOM 175 CB ASP A 13 -15.027 -5.736 7.508 1.00 0.00 C ATOM 176 CG ASP A 13 -13.912 -6.729 7.175 1.00 0.00 C ATOM 177 OD1 ASP A 13 -12.766 -6.314 7.142 1.00 0.00 O ATOM 178 OD2 ASP A 13 -14.224 -7.889 6.960 1.00 0.00 O ATOM 0 H ASP A 13 -16.310 -4.061 8.861 1.00 0.00 H new ATOM 0 HA ASP A 13 -13.499 -4.673 8.555 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -15.687 -6.155 8.268 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -15.637 -5.548 6.625 1.00 0.00 H new ATOM 183 N GLU A 14 -15.049 -2.834 6.315 1.00 0.00 N ATOM 184 CA GLU A 14 -14.719 -1.941 5.181 1.00 0.00 C ATOM 185 C GLU A 14 -14.525 -0.517 5.674 1.00 0.00 C ATOM 186 O GLU A 14 -14.089 0.345 4.942 1.00 0.00 O ATOM 187 CB GLU A 14 -15.820 -1.962 4.145 1.00 0.00 C ATOM 188 CG GLU A 14 -15.329 -2.715 2.911 1.00 0.00 C ATOM 189 CD GLU A 14 -16.105 -2.242 1.680 1.00 0.00 C ATOM 190 OE1 GLU A 14 -17.291 -2.519 1.609 1.00 0.00 O ATOM 191 OE2 GLU A 14 -15.500 -1.611 0.829 1.00 0.00 O ATOM 0 H GLU A 14 -16.026 -2.851 6.608 1.00 0.00 H new ATOM 0 HA GLU A 14 -13.796 -2.300 4.727 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -16.709 -2.444 4.551 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -16.104 -0.944 3.877 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -14.262 -2.544 2.769 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -15.464 -3.788 3.049 1.00 0.00 H new ATOM 198 N GLN A 15 -14.813 -0.276 6.912 1.00 0.00 N ATOM 199 CA GLN A 15 -14.602 1.075 7.476 1.00 0.00 C ATOM 200 C GLN A 15 -13.222 1.036 8.044 1.00 0.00 C ATOM 201 O GLN A 15 -12.389 1.884 7.805 1.00 0.00 O ATOM 202 CB GLN A 15 -15.657 1.376 8.546 1.00 0.00 C ATOM 203 CG GLN A 15 -15.052 1.509 9.954 1.00 0.00 C ATOM 204 CD GLN A 15 -14.186 2.769 10.025 1.00 0.00 C ATOM 205 OE1 GLN A 15 -13.047 2.714 10.445 1.00 0.00 O ATOM 206 NE2 GLN A 15 -14.682 3.910 9.630 1.00 0.00 N ATOM 0 H GLN A 15 -15.189 -0.963 7.565 1.00 0.00 H new ATOM 0 HA GLN A 15 -14.701 1.866 6.733 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -16.176 2.299 8.289 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -16.403 0.581 8.549 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -15.846 1.559 10.699 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -14.452 0.630 10.187 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -15.638 3.956 9.278 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -14.113 4.756 9.674 1.00 0.00 H new ATOM 215 N ALA A 16 -12.963 -0.008 8.740 1.00 0.00 N ATOM 216 CA ALA A 16 -11.601 -0.185 9.269 1.00 0.00 C ATOM 217 C ALA A 16 -10.689 -0.043 8.065 1.00 0.00 C ATOM 218 O ALA A 16 -9.561 0.380 8.178 1.00 0.00 O ATOM 219 CB ALA A 16 -11.429 -1.569 9.897 1.00 0.00 C ATOM 0 H ALA A 16 -13.628 -0.747 8.968 1.00 0.00 H new ATOM 0 HA ALA A 16 -11.378 0.542 10.050 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -10.413 -1.671 10.279 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -12.139 -1.688 10.716 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -11.612 -2.336 9.144 1.00 0.00 H new ATOM 225 N GLN A 17 -11.202 -0.366 6.891 1.00 0.00 N ATOM 226 CA GLN A 17 -10.378 -0.214 5.665 1.00 0.00 C ATOM 227 C GLN A 17 -10.666 1.139 5.022 1.00 0.00 C ATOM 228 O GLN A 17 -9.829 1.692 4.335 1.00 0.00 O ATOM 229 CB GLN A 17 -10.702 -1.323 4.677 1.00 0.00 C ATOM 230 CG GLN A 17 -10.167 -2.643 5.222 1.00 0.00 C ATOM 231 CD GLN A 17 -9.719 -3.533 4.060 1.00 0.00 C ATOM 232 OE1 GLN A 17 -8.553 -3.852 3.940 1.00 0.00 O ATOM 233 NE2 GLN A 17 -10.602 -3.951 3.196 1.00 0.00 N ATOM 0 H GLN A 17 -12.146 -0.723 6.743 1.00 0.00 H new ATOM 0 HA GLN A 17 -9.324 -0.275 5.936 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -11.779 -1.388 4.523 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -10.254 -1.106 3.707 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -9.330 -2.458 5.895 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -10.938 -3.148 5.804 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -11.581 -3.683 3.297 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -10.314 -4.546 2.419 1.00 0.00 H new ATOM 242 N GLU A 18 -11.829 1.694 5.256 1.00 0.00 N ATOM 243 CA GLU A 18 -12.136 3.026 4.672 1.00 0.00 C ATOM 244 C GLU A 18 -11.025 3.969 5.088 1.00 0.00 C ATOM 245 O GLU A 18 -10.766 4.982 4.470 1.00 0.00 O ATOM 246 CB GLU A 18 -13.472 3.538 5.211 1.00 0.00 C ATOM 247 CG GLU A 18 -13.333 3.985 6.671 1.00 0.00 C ATOM 248 CD GLU A 18 -13.641 5.479 6.775 1.00 0.00 C ATOM 249 OE1 GLU A 18 -13.101 6.233 5.982 1.00 0.00 O ATOM 250 OE2 GLU A 18 -14.413 5.846 7.646 1.00 0.00 O ATOM 0 H GLU A 18 -12.571 1.283 5.822 1.00 0.00 H new ATOM 0 HA GLU A 18 -12.206 2.961 3.586 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -13.820 4.372 4.602 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -14.225 2.753 5.136 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -14.015 3.417 7.304 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -12.324 3.784 7.030 1.00 0.00 H new ATOM 257 N LEU A 19 -10.382 3.624 6.154 1.00 0.00 N ATOM 258 CA LEU A 19 -9.275 4.446 6.680 1.00 0.00 C ATOM 259 C LEU A 19 -7.958 3.720 6.470 1.00 0.00 C ATOM 260 O LEU A 19 -6.910 4.313 6.514 1.00 0.00 O ATOM 261 CB LEU A 19 -9.482 4.650 8.170 1.00 0.00 C ATOM 262 CG LEU A 19 -9.178 3.351 8.917 1.00 0.00 C ATOM 263 CD1 LEU A 19 -7.829 3.489 9.636 1.00 0.00 C ATOM 264 CD2 LEU A 19 -10.293 3.077 9.934 1.00 0.00 C ATOM 0 H LEU A 19 -10.583 2.784 6.697 1.00 0.00 H new ATOM 0 HA LEU A 19 -9.255 5.405 6.162 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -8.833 5.448 8.531 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -10.508 4.961 8.365 1.00 0.00 H new ATOM 0 HG LEU A 19 -9.127 2.519 8.214 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -7.606 2.566 10.171 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.045 3.683 8.904 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.877 4.316 10.344 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -10.079 2.151 10.468 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -10.348 3.902 10.645 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -11.246 2.983 9.413 1.00 0.00 H new ATOM 276 N HIS A 20 -8.009 2.437 6.288 1.00 0.00 N ATOM 277 CA HIS A 20 -6.760 1.662 6.108 1.00 0.00 C ATOM 278 C HIS A 20 -6.443 1.484 4.619 1.00 0.00 C ATOM 279 O HIS A 20 -5.634 2.200 4.063 1.00 0.00 O ATOM 280 CB HIS A 20 -6.925 0.291 6.746 1.00 0.00 C ATOM 281 CG HIS A 20 -6.049 0.190 7.959 1.00 0.00 C ATOM 282 ND1 HIS A 20 -6.231 0.612 9.251 1.00 0.00 N flip ATOM 283 CD2 HIS A 20 -4.799 -0.406 7.927 1.00 0.00 C flip ATOM 284 CE1 HIS A 20 -5.115 0.282 10.014 1.00 0.00 C flip ATOM 285 NE2 HIS A 20 -4.282 -0.330 9.167 1.00 0.00 N flip ATOM 0 H HIS A 20 -8.868 1.888 6.256 1.00 0.00 H new ATOM 0 HA HIS A 20 -5.942 2.205 6.581 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -7.967 0.131 7.024 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -6.663 -0.488 6.030 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -4.326 -0.851 7.064 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -4.956 0.478 11.064 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -3.366 -0.695 9.429 1.00 0.00 H new ATOM 293 N SER A 21 -7.054 0.515 3.978 1.00 0.00 N ATOM 294 CA SER A 21 -6.765 0.269 2.539 1.00 0.00 C ATOM 295 C SER A 21 -6.614 1.574 1.807 1.00 0.00 C ATOM 296 O SER A 21 -5.528 2.036 1.531 1.00 0.00 O ATOM 297 CB SER A 21 -7.905 -0.499 1.875 1.00 0.00 C ATOM 298 OG SER A 21 -8.006 -1.797 2.446 1.00 0.00 O ATOM 0 H SER A 21 -7.740 -0.114 4.395 1.00 0.00 H new ATOM 0 HA SER A 21 -5.844 -0.312 2.489 1.00 0.00 H new ATOM 0 HB2 SER A 21 -8.843 0.040 2.005 1.00 0.00 H new ATOM 0 HB3 SER A 21 -7.728 -0.576 0.802 1.00 0.00 H new ATOM 0 HG SER A 21 -8.602 -2.350 1.899 1.00 0.00 H new ATOM 304 N VAL A 22 -7.719 2.156 1.499 1.00 0.00 N ATOM 305 CA VAL A 22 -7.742 3.438 0.790 1.00 0.00 C ATOM 306 C VAL A 22 -6.549 4.293 1.237 1.00 0.00 C ATOM 307 O VAL A 22 -5.912 4.979 0.461 1.00 0.00 O ATOM 308 CB VAL A 22 -9.046 4.132 1.178 1.00 0.00 C ATOM 309 CG1 VAL A 22 -9.300 3.911 2.680 1.00 0.00 C ATOM 310 CG2 VAL A 22 -8.953 5.632 0.885 1.00 0.00 C ATOM 0 H VAL A 22 -8.641 1.780 1.719 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.679 3.295 -0.289 1.00 0.00 H new ATOM 0 HB VAL A 22 -9.868 3.714 0.597 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -10.229 4.403 2.968 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -9.377 2.843 2.883 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -8.474 4.331 3.254 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -9.888 6.116 1.166 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -8.134 6.065 1.459 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -8.771 5.784 -0.179 1.00 0.00 H new ATOM 320 N TYR A 23 -6.279 4.248 2.506 1.00 0.00 N ATOM 321 CA TYR A 23 -5.170 5.030 3.111 1.00 0.00 C ATOM 322 C TYR A 23 -3.815 4.340 2.883 1.00 0.00 C ATOM 323 O TYR A 23 -3.143 4.584 1.903 1.00 0.00 O ATOM 324 CB TYR A 23 -5.469 5.105 4.601 1.00 0.00 C ATOM 325 CG TYR A 23 -4.299 5.626 5.396 1.00 0.00 C ATOM 326 CD1 TYR A 23 -3.262 6.330 4.779 1.00 0.00 C ATOM 327 CD2 TYR A 23 -4.270 5.402 6.777 1.00 0.00 C ATOM 328 CE1 TYR A 23 -2.191 6.808 5.548 1.00 0.00 C ATOM 329 CE2 TYR A 23 -3.211 5.876 7.545 1.00 0.00 C ATOM 330 CZ TYR A 23 -2.166 6.581 6.933 1.00 0.00 C ATOM 331 OH TYR A 23 -1.114 7.052 7.693 1.00 0.00 O ATOM 0 H TYR A 23 -6.801 3.680 3.174 1.00 0.00 H new ATOM 0 HA TYR A 23 -5.104 6.019 2.658 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -6.332 5.751 4.764 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -5.740 4.114 4.965 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -3.285 6.506 3.714 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -5.074 4.858 7.250 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -1.386 7.350 5.075 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.194 5.701 8.611 1.00 0.00 H new ATOM 0 HH TYR A 23 -1.254 6.809 8.632 1.00 0.00 H new ATOM 341 N MET A 24 -3.398 3.503 3.800 1.00 0.00 N ATOM 342 CA MET A 24 -2.072 2.825 3.657 1.00 0.00 C ATOM 343 C MET A 24 -1.941 2.147 2.287 1.00 0.00 C ATOM 344 O MET A 24 -0.918 2.241 1.643 1.00 0.00 O ATOM 345 CB MET A 24 -1.903 1.782 4.768 1.00 0.00 C ATOM 346 CG MET A 24 -2.975 0.697 4.642 1.00 0.00 C ATOM 347 SD MET A 24 -2.347 -0.660 3.621 1.00 0.00 S ATOM 348 CE MET A 24 -1.373 -1.480 4.907 1.00 0.00 C ATOM 0 H MET A 24 -3.919 3.259 4.642 1.00 0.00 H new ATOM 0 HA MET A 24 -1.291 3.581 3.739 1.00 0.00 H new ATOM 0 HB2 MET A 24 -0.912 1.333 4.707 1.00 0.00 H new ATOM 0 HB3 MET A 24 -1.976 2.264 5.743 1.00 0.00 H new ATOM 0 HG2 MET A 24 -3.249 0.326 5.630 1.00 0.00 H new ATOM 0 HG3 MET A 24 -3.878 1.114 4.196 1.00 0.00 H new ATOM 0 HE1 MET A 24 -0.383 -1.717 4.518 1.00 0.00 H new ATOM 0 HE2 MET A 24 -1.276 -0.818 5.767 1.00 0.00 H new ATOM 0 HE3 MET A 24 -1.873 -2.399 5.212 1.00 0.00 H new ATOM 358 N SER A 25 -2.952 1.455 1.839 1.00 0.00 N ATOM 359 CA SER A 25 -2.849 0.769 0.517 1.00 0.00 C ATOM 360 C SER A 25 -2.831 1.803 -0.613 1.00 0.00 C ATOM 361 O SER A 25 -2.195 1.612 -1.629 1.00 0.00 O ATOM 362 CB SER A 25 -4.043 -0.167 0.329 1.00 0.00 C ATOM 363 OG SER A 25 -3.656 -1.494 0.663 1.00 0.00 O ATOM 0 H SER A 25 -3.840 1.334 2.326 1.00 0.00 H new ATOM 0 HA SER A 25 -1.924 0.193 0.490 1.00 0.00 H new ATOM 0 HB2 SER A 25 -4.873 0.152 0.960 1.00 0.00 H new ATOM 0 HB3 SER A 25 -4.393 -0.126 -0.703 1.00 0.00 H new ATOM 0 HG SER A 25 -3.223 -1.497 1.542 1.00 0.00 H new ATOM 369 N GLY A 26 -3.528 2.893 -0.450 1.00 0.00 N ATOM 370 CA GLY A 26 -3.549 3.928 -1.523 1.00 0.00 C ATOM 371 C GLY A 26 -2.367 4.880 -1.350 1.00 0.00 C ATOM 372 O GLY A 26 -2.135 5.754 -2.162 1.00 0.00 O ATOM 0 H GLY A 26 -4.083 3.112 0.377 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -3.502 3.451 -2.502 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -4.485 4.485 -1.484 1.00 0.00 H new ATOM 376 N LEU A 27 -1.628 4.725 -0.292 1.00 0.00 N ATOM 377 CA LEU A 27 -0.475 5.620 -0.047 1.00 0.00 C ATOM 378 C LEU A 27 0.821 4.932 -0.488 1.00 0.00 C ATOM 379 O LEU A 27 1.713 5.553 -1.031 1.00 0.00 O ATOM 380 CB LEU A 27 -0.419 5.932 1.444 1.00 0.00 C ATOM 381 CG LEU A 27 -0.924 7.354 1.692 1.00 0.00 C ATOM 382 CD1 LEU A 27 -0.146 8.334 0.814 1.00 0.00 C ATOM 383 CD2 LEU A 27 -2.415 7.430 1.347 1.00 0.00 C ATOM 0 H LEU A 27 -1.777 4.009 0.419 1.00 0.00 H new ATOM 0 HA LEU A 27 -0.587 6.542 -0.617 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.028 5.218 1.998 1.00 0.00 H new ATOM 0 HB3 LEU A 27 0.603 5.830 1.809 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.778 7.615 2.740 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.507 9.347 0.992 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.915 8.278 1.059 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.290 8.076 -0.235 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -2.778 8.443 1.523 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -2.560 7.170 0.298 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -2.970 6.732 1.974 1.00 0.00 H new ATOM 395 N TRP A 28 0.927 3.649 -0.270 1.00 0.00 N ATOM 396 CA TRP A 28 2.143 2.922 -0.679 1.00 0.00 C ATOM 397 C TRP A 28 2.065 2.675 -2.178 1.00 0.00 C ATOM 398 O TRP A 28 3.060 2.490 -2.853 1.00 0.00 O ATOM 399 CB TRP A 28 2.214 1.611 0.117 1.00 0.00 C ATOM 400 CG TRP A 28 3.309 0.749 -0.407 1.00 0.00 C ATOM 401 CD1 TRP A 28 3.357 0.277 -1.657 1.00 0.00 C ATOM 402 CD2 TRP A 28 4.493 0.242 0.276 1.00 0.00 C ATOM 403 NE1 TRP A 28 4.501 -0.485 -1.811 1.00 0.00 N ATOM 404 CE2 TRP A 28 5.234 -0.540 -0.641 1.00 0.00 C ATOM 405 CE3 TRP A 28 4.992 0.385 1.582 1.00 0.00 C ATOM 406 CZ2 TRP A 28 6.428 -1.161 -0.275 1.00 0.00 C ATOM 407 CZ3 TRP A 28 6.195 -0.239 1.955 1.00 0.00 C ATOM 408 CH2 TRP A 28 6.911 -1.011 1.028 1.00 0.00 C ATOM 0 H TRP A 28 0.212 3.076 0.179 1.00 0.00 H new ATOM 0 HA TRP A 28 3.048 3.493 -0.472 1.00 0.00 H new ATOM 0 HB2 TRP A 28 2.384 1.826 1.172 1.00 0.00 H new ATOM 0 HB3 TRP A 28 1.262 1.084 0.049 1.00 0.00 H new ATOM 0 HD1 TRP A 28 2.620 0.461 -2.424 1.00 0.00 H new ATOM 0 HE1 TRP A 28 4.770 -0.948 -2.679 1.00 0.00 H new ATOM 0 HE3 TRP A 28 4.448 0.978 2.303 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 6.975 -1.753 -0.993 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 6.570 -0.123 2.961 1.00 0.00 H new ATOM 0 HH2 TRP A 28 7.834 -1.489 1.321 1.00 0.00 H new ATOM 419 N LEU A 29 0.885 2.706 -2.701 1.00 0.00 N ATOM 420 CA LEU A 29 0.698 2.503 -4.158 1.00 0.00 C ATOM 421 C LEU A 29 1.101 3.797 -4.875 1.00 0.00 C ATOM 422 O LEU A 29 1.916 3.790 -5.772 1.00 0.00 O ATOM 423 CB LEU A 29 -0.779 2.123 -4.400 1.00 0.00 C ATOM 424 CG LEU A 29 -1.399 2.883 -5.581 1.00 0.00 C ATOM 425 CD1 LEU A 29 -1.074 2.156 -6.883 1.00 0.00 C ATOM 426 CD2 LEU A 29 -2.914 2.930 -5.386 1.00 0.00 C ATOM 0 H LEU A 29 0.025 2.866 -2.176 1.00 0.00 H new ATOM 0 HA LEU A 29 1.320 1.698 -4.550 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -0.849 1.051 -4.586 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.355 2.328 -3.498 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.996 3.895 -5.628 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.515 2.696 -7.721 1.00 0.00 H new ATOM 0 HD12 LEU A 29 0.007 2.106 -7.012 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -1.482 1.146 -6.847 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.371 3.467 -6.217 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -3.308 1.914 -5.350 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -3.145 3.442 -4.452 1.00 0.00 H new ATOM 438 N PHE A 30 0.544 4.911 -4.478 1.00 0.00 N ATOM 439 CA PHE A 30 0.908 6.190 -5.126 1.00 0.00 C ATOM 440 C PHE A 30 2.419 6.362 -5.084 1.00 0.00 C ATOM 441 O PHE A 30 3.001 7.098 -5.853 1.00 0.00 O ATOM 442 CB PHE A 30 0.231 7.353 -4.398 1.00 0.00 C ATOM 443 CG PHE A 30 -0.895 7.893 -5.246 1.00 0.00 C ATOM 444 CD1 PHE A 30 -1.668 7.020 -6.023 1.00 0.00 C ATOM 445 CD2 PHE A 30 -1.169 9.266 -5.256 1.00 0.00 C ATOM 446 CE1 PHE A 30 -2.713 7.521 -6.808 1.00 0.00 C ATOM 447 CE2 PHE A 30 -2.214 9.766 -6.041 1.00 0.00 C ATOM 448 CZ PHE A 30 -2.986 8.893 -6.817 1.00 0.00 C ATOM 0 H PHE A 30 -0.147 4.983 -3.732 1.00 0.00 H new ATOM 0 HA PHE A 30 0.572 6.181 -6.163 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -0.154 7.018 -3.435 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.957 8.140 -4.195 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -1.458 5.961 -6.016 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.574 9.940 -4.658 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -3.309 6.848 -7.407 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -2.425 10.825 -6.048 1.00 0.00 H new ATOM 0 HZ PHE A 30 -3.793 9.279 -7.423 1.00 0.00 H new ATOM 458 N SER A 31 3.051 5.671 -4.192 1.00 0.00 N ATOM 459 CA SER A 31 4.532 5.764 -4.085 1.00 0.00 C ATOM 460 C SER A 31 5.156 5.106 -5.314 1.00 0.00 C ATOM 461 O SER A 31 5.837 5.746 -6.082 1.00 0.00 O ATOM 462 CB SER A 31 5.004 5.046 -2.819 1.00 0.00 C ATOM 463 OG SER A 31 4.451 5.692 -1.680 1.00 0.00 O ATOM 0 H SER A 31 2.608 5.040 -3.525 1.00 0.00 H new ATOM 0 HA SER A 31 4.834 6.810 -4.032 1.00 0.00 H new ATOM 0 HB2 SER A 31 4.697 4.001 -2.844 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.093 5.057 -2.765 1.00 0.00 H new ATOM 0 HG SER A 31 3.487 5.518 -1.641 1.00 0.00 H new ATOM 469 N ALA A 32 4.912 3.834 -5.510 1.00 0.00 N ATOM 470 CA ALA A 32 5.475 3.125 -6.700 1.00 0.00 C ATOM 471 C ALA A 32 4.909 3.751 -7.973 1.00 0.00 C ATOM 472 O ALA A 32 5.635 4.255 -8.803 1.00 0.00 O ATOM 473 CB ALA A 32 5.078 1.648 -6.640 1.00 0.00 C ATOM 0 H ALA A 32 4.344 3.253 -4.893 1.00 0.00 H new ATOM 0 HA ALA A 32 6.561 3.212 -6.702 1.00 0.00 H new ATOM 0 HB1 ALA A 32 5.486 1.126 -7.506 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.473 1.202 -5.728 1.00 0.00 H new ATOM 0 HB3 ALA A 32 3.991 1.563 -6.644 1.00 0.00 H new ATOM 479 N VAL A 33 3.617 3.732 -8.135 1.00 0.00 N ATOM 480 CA VAL A 33 3.026 4.338 -9.353 1.00 0.00 C ATOM 481 C VAL A 33 3.659 5.686 -9.598 1.00 0.00 C ATOM 482 O VAL A 33 3.983 6.011 -10.706 1.00 0.00 O ATOM 483 CB VAL A 33 1.554 4.575 -9.150 1.00 0.00 C ATOM 484 CG1 VAL A 33 0.995 5.323 -10.363 1.00 0.00 C ATOM 485 CG2 VAL A 33 0.828 3.244 -8.970 1.00 0.00 C ATOM 0 H VAL A 33 2.950 3.325 -7.480 1.00 0.00 H new ATOM 0 HA VAL A 33 3.195 3.661 -10.190 1.00 0.00 H new ATOM 0 HB VAL A 33 1.401 5.174 -8.253 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -0.072 5.498 -10.223 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.509 6.278 -10.470 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.149 4.726 -11.262 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.237 3.427 -8.824 1.00 0.00 H new ATOM 0 HG22 VAL A 33 0.972 2.628 -9.858 1.00 0.00 H new ATOM 0 HG23 VAL A 33 1.230 2.725 -8.100 1.00 0.00 H new ATOM 495 N ALA A 34 3.815 6.483 -8.577 1.00 0.00 N ATOM 496 CA ALA A 34 4.430 7.817 -8.784 1.00 0.00 C ATOM 497 C ALA A 34 5.763 7.601 -9.449 1.00 0.00 C ATOM 498 O ALA A 34 6.041 8.119 -10.510 1.00 0.00 O ATOM 499 CB ALA A 34 4.685 8.492 -7.454 1.00 0.00 C ATOM 0 H ALA A 34 3.545 6.268 -7.617 1.00 0.00 H new ATOM 0 HA ALA A 34 3.765 8.438 -9.384 1.00 0.00 H new ATOM 0 HB1 ALA A 34 5.136 9.470 -7.623 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.742 8.615 -6.922 1.00 0.00 H new ATOM 0 HB3 ALA A 34 5.361 7.878 -6.858 1.00 0.00 H new ATOM 505 N ILE A 35 6.590 6.815 -8.822 1.00 0.00 N ATOM 506 CA ILE A 35 7.906 6.524 -9.397 1.00 0.00 C ATOM 507 C ILE A 35 7.713 6.227 -10.859 1.00 0.00 C ATOM 508 O ILE A 35 8.570 6.471 -11.676 1.00 0.00 O ATOM 509 CB ILE A 35 8.521 5.307 -8.737 1.00 0.00 C ATOM 510 CG1 ILE A 35 8.007 5.140 -7.319 1.00 0.00 C ATOM 511 CG2 ILE A 35 10.007 5.528 -8.725 1.00 0.00 C ATOM 512 CD1 ILE A 35 8.910 4.180 -6.540 1.00 0.00 C ATOM 0 H ILE A 35 6.398 6.363 -7.928 1.00 0.00 H new ATOM 0 HA ILE A 35 8.566 7.378 -9.244 1.00 0.00 H new ATOM 0 HB ILE A 35 8.258 4.401 -9.283 1.00 0.00 H new ATOM 0 HG12 ILE A 35 7.976 6.108 -6.819 1.00 0.00 H new ATOM 0 HG13 ILE A 35 6.986 4.757 -7.337 1.00 0.00 H new ATOM 0 HG21 ILE A 35 10.498 4.675 -8.257 1.00 0.00 H new ATOM 0 HG22 ILE A 35 10.367 5.638 -9.748 1.00 0.00 H new ATOM 0 HG23 ILE A 35 10.236 6.432 -8.161 1.00 0.00 H new ATOM 0 HD11 ILE A 35 8.531 4.068 -5.524 1.00 0.00 H new ATOM 0 HD12 ILE A 35 8.919 3.208 -7.033 1.00 0.00 H new ATOM 0 HD13 ILE A 35 9.924 4.580 -6.507 1.00 0.00 H new ATOM 524 N VAL A 36 6.571 5.716 -11.199 1.00 0.00 N ATOM 525 CA VAL A 36 6.316 5.433 -12.617 1.00 0.00 C ATOM 526 C VAL A 36 6.030 6.768 -13.293 1.00 0.00 C ATOM 527 O VAL A 36 6.611 7.105 -14.301 1.00 0.00 O ATOM 528 CB VAL A 36 5.128 4.492 -12.741 1.00 0.00 C ATOM 529 CG1 VAL A 36 5.098 3.909 -14.156 1.00 0.00 C ATOM 530 CG2 VAL A 36 5.281 3.365 -11.709 1.00 0.00 C ATOM 0 H VAL A 36 5.812 5.486 -10.558 1.00 0.00 H new ATOM 0 HA VAL A 36 7.171 4.949 -13.090 1.00 0.00 H new ATOM 0 HB VAL A 36 4.197 5.028 -12.556 1.00 0.00 H new ATOM 0 HG11 VAL A 36 4.249 3.233 -14.253 1.00 0.00 H new ATOM 0 HG12 VAL A 36 5.003 4.718 -14.881 1.00 0.00 H new ATOM 0 HG13 VAL A 36 6.021 3.361 -14.343 1.00 0.00 H new ATOM 0 HG21 VAL A 36 4.435 2.683 -11.787 1.00 0.00 H new ATOM 0 HG22 VAL A 36 6.206 2.820 -11.900 1.00 0.00 H new ATOM 0 HG23 VAL A 36 5.311 3.791 -10.706 1.00 0.00 H new ATOM 540 N ALA A 37 5.166 7.554 -12.708 1.00 0.00 N ATOM 541 CA ALA A 37 4.865 8.881 -13.264 1.00 0.00 C ATOM 542 C ALA A 37 6.183 9.508 -13.701 1.00 0.00 C ATOM 543 O ALA A 37 6.255 10.187 -14.702 1.00 0.00 O ATOM 544 CB ALA A 37 4.194 9.742 -12.192 1.00 0.00 C ATOM 0 H ALA A 37 4.655 7.319 -11.857 1.00 0.00 H new ATOM 0 HA ALA A 37 4.187 8.804 -14.114 1.00 0.00 H new ATOM 0 HB1 ALA A 37 3.970 10.726 -12.603 1.00 0.00 H new ATOM 0 HB2 ALA A 37 3.269 9.265 -11.869 1.00 0.00 H new ATOM 0 HB3 ALA A 37 4.864 9.849 -11.339 1.00 0.00 H new ATOM 550 N HIS A 38 7.245 9.251 -12.975 1.00 0.00 N ATOM 551 CA HIS A 38 8.552 9.809 -13.399 1.00 0.00 C ATOM 552 C HIS A 38 9.128 8.915 -14.500 1.00 0.00 C ATOM 553 O HIS A 38 9.219 9.306 -15.646 1.00 0.00 O ATOM 554 CB HIS A 38 9.509 9.864 -12.206 1.00 0.00 C ATOM 555 CG HIS A 38 8.793 10.457 -11.024 1.00 0.00 C ATOM 556 ND1 HIS A 38 9.129 10.136 -9.718 1.00 0.00 N ATOM 557 CD2 HIS A 38 7.754 11.349 -10.935 1.00 0.00 C ATOM 558 CE1 HIS A 38 8.306 10.826 -8.906 1.00 0.00 C ATOM 559 NE2 HIS A 38 7.448 11.581 -9.597 1.00 0.00 N ATOM 0 H HIS A 38 7.258 8.689 -12.124 1.00 0.00 H new ATOM 0 HA HIS A 38 8.420 10.822 -13.778 1.00 0.00 H new ATOM 0 HB2 HIS A 38 9.866 8.863 -11.965 1.00 0.00 H new ATOM 0 HB3 HIS A 38 10.385 10.464 -12.454 1.00 0.00 H new ATOM 0 HD2 HIS A 38 7.250 11.802 -11.776 1.00 0.00 H new ATOM 0 HE1 HIS A 38 8.336 10.775 -7.828 1.00 0.00 H new ATOM 0 HE2 HIS A 38 6.724 12.195 -9.224 1.00 0.00 H new ATOM 567 N LEU A 39 9.494 7.710 -14.170 1.00 0.00 N ATOM 568 CA LEU A 39 10.033 6.787 -15.205 1.00 0.00 C ATOM 569 C LEU A 39 9.049 6.738 -16.368 1.00 0.00 C ATOM 570 O LEU A 39 9.317 7.223 -17.447 1.00 0.00 O ATOM 571 CB LEU A 39 10.185 5.379 -14.619 1.00 0.00 C ATOM 572 CG LEU A 39 10.956 5.440 -13.299 1.00 0.00 C ATOM 573 CD1 LEU A 39 11.108 4.028 -12.735 1.00 0.00 C ATOM 574 CD2 LEU A 39 12.340 6.046 -13.544 1.00 0.00 C ATOM 0 H LEU A 39 9.443 7.324 -13.227 1.00 0.00 H new ATOM 0 HA LEU A 39 11.007 7.141 -15.543 1.00 0.00 H new ATOM 0 HB2 LEU A 39 9.202 4.937 -14.455 1.00 0.00 H new ATOM 0 HB3 LEU A 39 10.710 4.737 -15.326 1.00 0.00 H new ATOM 0 HG LEU A 39 10.411 6.059 -12.586 1.00 0.00 H new ATOM 0 HD11 LEU A 39 11.657 4.069 -11.794 1.00 0.00 H new ATOM 0 HD12 LEU A 39 10.122 3.598 -12.561 1.00 0.00 H new ATOM 0 HD13 LEU A 39 11.654 3.409 -13.447 1.00 0.00 H new ATOM 0 HD21 LEU A 39 12.890 6.090 -12.604 1.00 0.00 H new ATOM 0 HD22 LEU A 39 12.887 5.428 -14.256 1.00 0.00 H new ATOM 0 HD23 LEU A 39 12.230 7.053 -13.947 1.00 0.00 H new ATOM 586 N ALA A 40 7.912 6.144 -16.152 1.00 0.00 N ATOM 587 CA ALA A 40 6.900 6.043 -17.235 1.00 0.00 C ATOM 588 C ALA A 40 6.776 7.352 -18.013 1.00 0.00 C ATOM 589 O ALA A 40 7.111 7.402 -19.164 1.00 0.00 O ATOM 590 CB ALA A 40 5.532 5.693 -16.652 1.00 0.00 C ATOM 0 H ALA A 40 7.638 5.721 -15.265 1.00 0.00 H new ATOM 0 HA ALA A 40 7.233 5.258 -17.914 1.00 0.00 H new ATOM 0 HB1 ALA A 40 4.801 5.622 -17.457 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.592 4.737 -16.131 1.00 0.00 H new ATOM 0 HB3 ALA A 40 5.226 6.469 -15.951 1.00 0.00 H new ATOM 596 N VAL A 41 6.273 8.402 -17.421 1.00 0.00 N ATOM 597 CA VAL A 41 6.090 9.665 -18.199 1.00 0.00 C ATOM 598 C VAL A 41 7.368 10.050 -18.939 1.00 0.00 C ATOM 599 O VAL A 41 7.385 10.086 -20.149 1.00 0.00 O ATOM 600 CB VAL A 41 5.674 10.804 -17.268 1.00 0.00 C ATOM 601 CG1 VAL A 41 5.367 12.052 -18.098 1.00 0.00 C ATOM 602 CG2 VAL A 41 4.423 10.394 -16.486 1.00 0.00 C ATOM 0 H VAL A 41 5.983 8.442 -16.444 1.00 0.00 H new ATOM 0 HA VAL A 41 5.305 9.491 -18.935 1.00 0.00 H new ATOM 0 HB VAL A 41 6.485 11.018 -16.571 1.00 0.00 H new ATOM 0 HG11 VAL A 41 5.070 12.865 -17.436 1.00 0.00 H new ATOM 0 HG12 VAL A 41 6.256 12.345 -18.657 1.00 0.00 H new ATOM 0 HG13 VAL A 41 4.556 11.836 -18.794 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.126 11.206 -15.822 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.612 10.180 -17.183 1.00 0.00 H new ATOM 0 HG23 VAL A 41 4.639 9.503 -15.896 1.00 0.00 H new ATOM 612 N TYR A 42 8.431 10.350 -18.244 1.00 0.00 N ATOM 613 CA TYR A 42 9.685 10.738 -18.963 1.00 0.00 C ATOM 614 C TYR A 42 9.871 9.777 -20.143 1.00 0.00 C ATOM 615 O TYR A 42 10.402 10.132 -21.176 1.00 0.00 O ATOM 616 CB TYR A 42 10.876 10.734 -17.982 1.00 0.00 C ATOM 617 CG TYR A 42 11.752 9.520 -18.155 1.00 0.00 C ATOM 618 CD1 TYR A 42 12.436 9.311 -19.355 1.00 0.00 C ATOM 619 CD2 TYR A 42 11.887 8.616 -17.104 1.00 0.00 C ATOM 620 CE1 TYR A 42 13.257 8.187 -19.506 1.00 0.00 C ATOM 621 CE2 TYR A 42 12.709 7.490 -17.248 1.00 0.00 C ATOM 622 CZ TYR A 42 13.394 7.276 -18.452 1.00 0.00 C ATOM 623 OH TYR A 42 14.205 6.169 -18.597 1.00 0.00 O ATOM 0 H TYR A 42 8.490 10.345 -17.226 1.00 0.00 H new ATOM 0 HA TYR A 42 9.622 11.752 -19.358 1.00 0.00 H new ATOM 0 HB2 TYR A 42 11.472 11.634 -18.133 1.00 0.00 H new ATOM 0 HB3 TYR A 42 10.502 10.767 -16.959 1.00 0.00 H new ATOM 0 HD1 TYR A 42 12.332 10.016 -20.166 1.00 0.00 H new ATOM 0 HD2 TYR A 42 11.358 8.783 -16.177 1.00 0.00 H new ATOM 0 HE1 TYR A 42 13.784 8.023 -20.434 1.00 0.00 H new ATOM 0 HE2 TYR A 42 12.814 6.789 -16.433 1.00 0.00 H new ATOM 0 HH TYR A 42 14.189 5.641 -17.771 1.00 0.00 H new ATOM 633 N ILE A 43 9.387 8.574 -20.002 1.00 0.00 N ATOM 634 CA ILE A 43 9.473 7.588 -21.118 1.00 0.00 C ATOM 635 C ILE A 43 8.311 7.865 -22.095 1.00 0.00 C ATOM 636 O ILE A 43 8.481 8.521 -23.103 1.00 0.00 O ATOM 637 CB ILE A 43 9.365 6.166 -20.544 1.00 0.00 C ATOM 638 CG1 ILE A 43 10.753 5.690 -20.111 1.00 0.00 C ATOM 639 CG2 ILE A 43 8.809 5.201 -21.597 1.00 0.00 C ATOM 640 CD1 ILE A 43 10.655 4.265 -19.563 1.00 0.00 C ATOM 0 H ILE A 43 8.933 8.229 -19.157 1.00 0.00 H new ATOM 0 HA ILE A 43 10.423 7.679 -21.645 1.00 0.00 H new ATOM 0 HB ILE A 43 8.689 6.183 -19.689 1.00 0.00 H new ATOM 0 HG12 ILE A 43 11.440 5.719 -20.957 1.00 0.00 H new ATOM 0 HG13 ILE A 43 11.157 6.357 -19.349 1.00 0.00 H new ATOM 0 HG21 ILE A 43 8.740 4.200 -21.172 1.00 0.00 H new ATOM 0 HG22 ILE A 43 7.818 5.533 -21.907 1.00 0.00 H new ATOM 0 HG23 ILE A 43 9.473 5.183 -22.461 1.00 0.00 H new ATOM 0 HD11 ILE A 43 11.644 3.925 -19.254 1.00 0.00 H new ATOM 0 HD12 ILE A 43 9.982 4.250 -18.706 1.00 0.00 H new ATOM 0 HD13 ILE A 43 10.269 3.603 -20.338 1.00 0.00 H new ATOM 652 N TRP A 44 7.134 7.371 -21.793 1.00 0.00 N ATOM 653 CA TRP A 44 5.957 7.599 -22.681 1.00 0.00 C ATOM 654 C TRP A 44 5.326 8.963 -22.388 1.00 0.00 C ATOM 655 O TRP A 44 4.120 9.106 -22.351 1.00 0.00 O ATOM 656 CB TRP A 44 4.921 6.495 -22.447 1.00 0.00 C ATOM 657 CG TRP A 44 4.285 6.651 -21.107 1.00 0.00 C ATOM 658 CD1 TRP A 44 4.742 7.453 -20.133 1.00 0.00 C ATOM 659 CD2 TRP A 44 3.095 5.998 -20.578 1.00 0.00 C ATOM 660 NE1 TRP A 44 3.911 7.347 -19.032 1.00 0.00 N ATOM 661 CE2 TRP A 44 2.879 6.459 -19.258 1.00 0.00 C ATOM 662 CE3 TRP A 44 2.189 5.062 -21.110 1.00 0.00 C ATOM 663 CZ2 TRP A 44 1.803 6.008 -18.492 1.00 0.00 C ATOM 664 CZ3 TRP A 44 1.106 4.605 -20.342 1.00 0.00 C ATOM 665 CH2 TRP A 44 0.914 5.077 -19.035 1.00 0.00 C ATOM 0 H TRP A 44 6.940 6.815 -20.960 1.00 0.00 H new ATOM 0 HA TRP A 44 6.288 7.580 -23.719 1.00 0.00 H new ATOM 0 HB2 TRP A 44 4.158 6.533 -23.225 1.00 0.00 H new ATOM 0 HB3 TRP A 44 5.400 5.518 -22.517 1.00 0.00 H new ATOM 0 HD1 TRP A 44 5.618 8.081 -20.198 1.00 0.00 H new ATOM 0 HE1 TRP A 44 4.044 7.861 -18.161 1.00 0.00 H new ATOM 0 HE3 TRP A 44 2.327 4.693 -22.115 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 1.659 6.376 -17.487 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 0.417 3.886 -20.760 1.00 0.00 H new ATOM 0 HH2 TRP A 44 0.080 4.721 -18.449 1.00 0.00 H new ATOM 676 N ARG A 45 6.131 9.960 -22.179 1.00 0.00 N ATOM 677 CA ARG A 45 5.593 11.315 -21.887 1.00 0.00 C ATOM 678 C ARG A 45 4.728 11.803 -23.063 1.00 0.00 C ATOM 679 O ARG A 45 3.609 12.232 -22.868 1.00 0.00 O ATOM 680 CB ARG A 45 6.786 12.255 -21.619 1.00 0.00 C ATOM 681 CG ARG A 45 6.639 13.607 -22.334 1.00 0.00 C ATOM 682 CD ARG A 45 8.013 14.264 -22.418 1.00 0.00 C ATOM 683 NE ARG A 45 8.023 15.258 -23.527 1.00 0.00 N ATOM 684 CZ ARG A 45 8.890 15.149 -24.495 1.00 0.00 C ATOM 685 NH1 ARG A 45 10.161 15.028 -24.222 1.00 0.00 N ATOM 686 NH2 ARG A 45 8.489 15.159 -25.736 1.00 0.00 N ATOM 0 H ARG A 45 7.149 9.896 -22.198 1.00 0.00 H new ATOM 0 HA ARG A 45 4.951 11.298 -21.006 1.00 0.00 H new ATOM 0 HB2 ARG A 45 6.879 12.423 -20.546 1.00 0.00 H new ATOM 0 HB3 ARG A 45 7.706 11.772 -21.947 1.00 0.00 H new ATOM 0 HG2 ARG A 45 6.226 13.464 -23.333 1.00 0.00 H new ATOM 0 HG3 ARG A 45 5.945 14.249 -21.791 1.00 0.00 H new ATOM 0 HD2 ARG A 45 8.251 14.754 -21.474 1.00 0.00 H new ATOM 0 HD3 ARG A 45 8.780 13.508 -22.587 1.00 0.00 H new ATOM 0 HE ARG A 45 7.351 16.025 -23.529 1.00 0.00 H new ATOM 0 HH11 ARG A 45 10.476 15.019 -23.252 1.00 0.00 H new ATOM 0 HH12 ARG A 45 10.839 14.943 -24.979 1.00 0.00 H new ATOM 0 HH21 ARG A 45 7.496 15.252 -25.950 1.00 0.00 H new ATOM 0 HH22 ARG A 45 9.168 15.074 -26.492 1.00 0.00 H new ATOM 700 N PRO A 46 5.284 11.732 -24.243 1.00 0.00 N ATOM 701 CA PRO A 46 4.604 12.171 -25.474 1.00 0.00 C ATOM 702 C PRO A 46 3.600 11.118 -25.952 1.00 0.00 C ATOM 703 O PRO A 46 3.964 10.018 -26.320 1.00 0.00 O ATOM 704 CB PRO A 46 5.752 12.336 -26.474 1.00 0.00 C ATOM 705 CG PRO A 46 6.918 11.462 -25.951 1.00 0.00 C ATOM 706 CD PRO A 46 6.644 11.210 -24.455 1.00 0.00 C ATOM 0 HA PRO A 46 4.026 13.085 -25.339 1.00 0.00 H new ATOM 0 HB2 PRO A 46 5.447 12.019 -27.471 1.00 0.00 H new ATOM 0 HB3 PRO A 46 6.054 13.381 -26.550 1.00 0.00 H new ATOM 0 HG2 PRO A 46 6.973 10.521 -26.499 1.00 0.00 H new ATOM 0 HG3 PRO A 46 7.874 11.968 -26.090 1.00 0.00 H new ATOM 0 HD2 PRO A 46 6.706 10.149 -24.212 1.00 0.00 H new ATOM 0 HD3 PRO A 46 7.370 11.724 -23.825 1.00 0.00 H new ATOM 713 N TRP A 47 2.340 11.457 -25.960 1.00 0.00 N ATOM 714 CA TRP A 47 1.300 10.498 -26.421 1.00 0.00 C ATOM 715 C TRP A 47 0.326 11.236 -27.337 1.00 0.00 C ATOM 716 O TRP A 47 -0.715 10.726 -27.697 1.00 0.00 O ATOM 717 CB TRP A 47 0.539 9.945 -25.214 1.00 0.00 C ATOM 718 CG TRP A 47 0.933 8.522 -24.991 1.00 0.00 C ATOM 719 CD1 TRP A 47 2.205 8.081 -24.888 1.00 0.00 C ATOM 720 CD2 TRP A 47 0.078 7.352 -24.842 1.00 0.00 C ATOM 721 NE1 TRP A 47 2.188 6.712 -24.688 1.00 0.00 N ATOM 722 CE2 TRP A 47 0.900 6.217 -24.651 1.00 0.00 C ATOM 723 CE3 TRP A 47 -1.316 7.167 -24.855 1.00 0.00 C ATOM 724 CZ2 TRP A 47 0.357 4.942 -24.478 1.00 0.00 C ATOM 725 CZ3 TRP A 47 -1.865 5.886 -24.682 1.00 0.00 C ATOM 726 CH2 TRP A 47 -1.029 4.776 -24.494 1.00 0.00 C ATOM 0 H TRP A 47 1.985 12.366 -25.664 1.00 0.00 H new ATOM 0 HA TRP A 47 1.769 9.673 -26.958 1.00 0.00 H new ATOM 0 HB2 TRP A 47 0.760 10.539 -24.327 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -0.535 10.014 -25.384 1.00 0.00 H new ATOM 0 HD1 TRP A 47 3.091 8.696 -24.951 1.00 0.00 H new ATOM 0 HE1 TRP A 47 3.025 6.139 -24.581 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -1.969 8.015 -24.999 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 1.005 4.090 -24.333 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -2.937 5.755 -24.694 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -1.457 3.793 -24.362 1.00 0.00 H new ATOM 737 N PHE A 48 0.658 12.443 -27.708 1.00 0.00 N ATOM 738 CA PHE A 48 -0.242 13.226 -28.591 1.00 0.00 C ATOM 739 C PHE A 48 -0.287 12.583 -29.979 1.00 0.00 C ATOM 740 O PHE A 48 -1.317 12.024 -30.318 1.00 0.00 O ATOM 741 CB PHE A 48 0.287 14.655 -28.704 1.00 0.00 C ATOM 742 CG PHE A 48 -0.837 15.631 -28.446 1.00 0.00 C ATOM 743 CD1 PHE A 48 -2.066 15.471 -29.098 1.00 0.00 C ATOM 744 CD2 PHE A 48 -0.650 16.694 -27.556 1.00 0.00 C ATOM 745 CE1 PHE A 48 -3.108 16.375 -28.858 1.00 0.00 C ATOM 746 CE2 PHE A 48 -1.692 17.598 -27.316 1.00 0.00 C ATOM 747 CZ PHE A 48 -2.921 17.439 -27.967 1.00 0.00 C ATOM 748 OXT PHE A 48 0.708 12.663 -30.680 1.00 0.00 O ATOM 0 H PHE A 48 1.518 12.919 -27.435 1.00 0.00 H new ATOM 0 HA PHE A 48 -1.248 13.240 -28.171 1.00 0.00 H new ATOM 0 HB2 PHE A 48 1.092 14.814 -27.987 1.00 0.00 H new ATOM 0 HB3 PHE A 48 0.707 14.821 -29.696 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -2.210 14.651 -29.786 1.00 0.00 H new ATOM 0 HD2 PHE A 48 0.298 16.817 -27.054 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -4.056 16.252 -29.360 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -1.547 18.418 -26.628 1.00 0.00 H new ATOM 0 HZ PHE A 48 -3.725 18.137 -27.782 1.00 0.00 H new TER 758 PHE A 48