USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 261 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 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 160:sc= -0.0923 (180deg=-0.468) USER MOD Single : A 11 THR OG1 : rot 131:sc= -1.45! USER MOD Single : A 12 THR OG1 : rot -19:sc= 0.708 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -131:sc= -0.0296 (180deg=-0.778) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.0045) USER MOD Single : A 22 LYS NZ :NH3+ -160:sc= -0.107 (180deg=-0.684) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 55:sc= 1.21 USER MOD Single : A 33 THR OG1 : rot -131:sc= 0.589 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -11.766 2.206 -4.271 1.00 0.00 N ATOM 2 CA GLU A 1 -10.703 2.881 -5.060 1.00 0.00 C ATOM 3 C GLU A 1 -9.522 3.267 -4.175 1.00 0.00 C ATOM 4 O GLU A 1 -9.691 3.930 -3.151 1.00 0.00 O ATOM 5 CB GLU A 1 -11.299 4.128 -5.720 1.00 0.00 C ATOM 6 CG GLU A 1 -10.269 4.988 -6.435 1.00 0.00 C ATOM 7 CD GLU A 1 -9.569 4.241 -7.555 1.00 0.00 C ATOM 8 OE1 GLU A 1 -9.916 3.064 -7.793 1.00 0.00 O ATOM 9 OE2 GLU A 1 -8.674 4.833 -8.194 1.00 0.00 O ATOM 0 H1 GLU A 1 -12.557 1.955 -4.898 1.00 0.00 H new ATOM 0 H2 GLU A 1 -11.381 1.343 -3.836 1.00 0.00 H new ATOM 0 H3 GLU A 1 -12.105 2.847 -3.526 1.00 0.00 H new ATOM 0 HA GLU A 1 -10.333 2.195 -5.822 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -12.063 3.821 -6.434 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -11.797 4.729 -4.959 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -10.758 5.873 -6.842 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -9.528 5.336 -5.716 1.00 0.00 H new ATOM 18 N CYS A 2 -8.328 2.842 -4.573 1.00 0.00 N ATOM 19 CA CYS A 2 -7.122 3.138 -3.810 1.00 0.00 C ATOM 20 C CYS A 2 -7.200 2.512 -2.432 1.00 0.00 C ATOM 21 O CYS A 2 -7.860 3.009 -1.520 1.00 0.00 O ATOM 22 CB CYS A 2 -6.889 4.663 -3.751 1.00 0.00 C ATOM 23 SG CYS A 2 -7.103 5.469 -2.119 1.00 0.00 S ATOM 0 H CYS A 2 -8.170 2.293 -5.418 1.00 0.00 H new ATOM 0 HA CYS A 2 -6.260 2.698 -4.312 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.876 4.866 -4.100 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.570 5.138 -4.457 1.00 0.00 H new ATOM 28 N ARG A 3 -6.531 1.385 -2.304 1.00 0.00 N ATOM 29 CA ARG A 3 -6.509 0.656 -1.061 1.00 0.00 C ATOM 30 C ARG A 3 -5.614 1.348 -0.061 1.00 0.00 C ATOM 31 O ARG A 3 -4.393 1.190 -0.070 1.00 0.00 O ATOM 32 CB ARG A 3 -6.051 -0.783 -1.297 1.00 0.00 C ATOM 33 CG ARG A 3 -7.182 -1.763 -1.607 1.00 0.00 C ATOM 34 CD ARG A 3 -8.553 -1.194 -1.263 1.00 0.00 C ATOM 35 NE ARG A 3 -9.636 -2.080 -1.687 1.00 0.00 N ATOM 36 CZ ARG A 3 -10.139 -2.097 -2.918 1.00 0.00 C ATOM 37 NH1 ARG A 3 -9.673 -1.268 -3.843 1.00 0.00 N ATOM 38 NH2 ARG A 3 -11.112 -2.943 -3.229 1.00 0.00 N ATOM 0 H ARG A 3 -5.992 0.954 -3.055 1.00 0.00 H new ATOM 0 HA ARG A 3 -7.519 0.630 -0.653 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -5.340 -0.794 -2.123 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -5.517 -1.131 -0.413 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -7.154 -2.023 -2.665 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -7.024 -2.685 -1.048 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -8.618 -1.031 -0.187 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -8.672 -0.222 -1.741 1.00 0.00 H new ATOM 0 HE ARG A 3 -10.029 -2.722 -0.999 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -8.926 -0.614 -3.611 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -10.062 -1.285 -4.786 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -11.476 -3.583 -2.523 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -11.496 -2.954 -4.174 1.00 0.00 H new ATOM 52 N TYR A 4 -6.248 2.113 0.803 1.00 0.00 N ATOM 53 CA TYR A 4 -5.536 2.844 1.836 1.00 0.00 C ATOM 54 C TYR A 4 -4.744 1.866 2.695 1.00 0.00 C ATOM 55 O TYR A 4 -4.474 0.740 2.278 1.00 0.00 O ATOM 56 CB TYR A 4 -6.521 3.627 2.707 1.00 0.00 C ATOM 57 CG TYR A 4 -5.954 4.916 3.257 1.00 0.00 C ATOM 58 CD1 TYR A 4 -5.430 5.884 2.411 1.00 0.00 C ATOM 59 CD2 TYR A 4 -5.941 5.164 4.624 1.00 0.00 C ATOM 60 CE1 TYR A 4 -4.911 7.063 2.909 1.00 0.00 C ATOM 61 CE2 TYR A 4 -5.424 6.342 5.132 1.00 0.00 C ATOM 62 CZ TYR A 4 -4.910 7.288 4.269 1.00 0.00 C ATOM 63 OH TYR A 4 -4.393 8.460 4.769 1.00 0.00 O ATOM 0 H TYR A 4 -7.259 2.246 0.812 1.00 0.00 H new ATOM 0 HA TYR A 4 -4.851 3.550 1.366 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -7.411 3.853 2.120 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -6.839 2.997 3.537 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -5.428 5.712 1.345 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -6.341 4.424 5.301 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -4.508 7.805 2.236 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -5.423 6.520 6.197 1.00 0.00 H new ATOM 0 HH TYR A 4 -4.469 8.461 5.746 1.00 0.00 H new ATOM 73 N LEU A 5 -4.391 2.291 3.895 1.00 0.00 N ATOM 74 CA LEU A 5 -3.644 1.435 4.812 1.00 0.00 C ATOM 75 C LEU A 5 -4.488 0.240 5.246 1.00 0.00 C ATOM 76 O LEU A 5 -5.648 0.390 5.627 1.00 0.00 O ATOM 77 CB LEU A 5 -3.189 2.230 6.038 1.00 0.00 C ATOM 78 CG LEU A 5 -1.841 1.803 6.622 1.00 0.00 C ATOM 79 CD1 LEU A 5 -0.825 2.929 6.498 1.00 0.00 C ATOM 80 CD2 LEU A 5 -2.001 1.384 8.075 1.00 0.00 C ATOM 0 H LEU A 5 -4.606 3.219 4.260 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.763 1.065 4.287 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.133 3.285 5.768 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.949 2.139 6.814 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.474 0.947 6.055 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.128 2.607 6.919 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.690 3.183 5.447 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.184 3.804 7.040 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.033 1.083 8.476 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.389 2.222 8.655 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.696 0.546 8.138 1.00 0.00 H new ATOM 92 N PHE A 6 -3.892 -0.950 5.182 1.00 0.00 N ATOM 93 CA PHE A 6 -4.584 -2.176 5.564 1.00 0.00 C ATOM 94 C PHE A 6 -5.575 -2.607 4.487 1.00 0.00 C ATOM 95 O PHE A 6 -6.345 -3.546 4.679 1.00 0.00 O ATOM 96 CB PHE A 6 -5.314 -1.983 6.895 1.00 0.00 C ATOM 97 CG PHE A 6 -4.756 -2.816 8.013 1.00 0.00 C ATOM 98 CD1 PHE A 6 -3.522 -2.519 8.568 1.00 0.00 C ATOM 99 CD2 PHE A 6 -5.469 -3.896 8.510 1.00 0.00 C ATOM 100 CE1 PHE A 6 -3.009 -3.284 9.600 1.00 0.00 C ATOM 101 CE2 PHE A 6 -4.960 -4.664 9.540 1.00 0.00 C ATOM 102 CZ PHE A 6 -3.729 -4.358 10.085 1.00 0.00 C ATOM 0 H PHE A 6 -2.931 -1.089 4.869 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.836 -2.961 5.676 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -5.265 -0.931 7.177 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.367 -2.229 6.761 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.954 -1.681 8.191 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.433 -4.140 8.088 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -2.047 -3.042 10.026 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -5.525 -5.503 9.918 1.00 0.00 H new ATOM 0 HZ PHE A 6 -3.330 -4.958 10.890 1.00 0.00 H new ATOM 112 N GLY A 7 -5.550 -1.916 3.353 1.00 0.00 N ATOM 113 CA GLY A 7 -6.452 -2.246 2.266 1.00 0.00 C ATOM 114 C GLY A 7 -5.965 -3.423 1.443 1.00 0.00 C ATOM 115 O GLY A 7 -4.763 -3.595 1.248 1.00 0.00 O ATOM 0 H GLY A 7 -4.922 -1.134 3.167 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.437 -2.474 2.673 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.568 -1.377 1.618 1.00 0.00 H new ATOM 119 N GLY A 8 -6.901 -4.234 0.957 1.00 0.00 N ATOM 120 CA GLY A 8 -6.539 -5.389 0.155 1.00 0.00 C ATOM 121 C GLY A 8 -6.073 -5.000 -1.235 1.00 0.00 C ATOM 122 O GLY A 8 -6.858 -4.508 -2.045 1.00 0.00 O ATOM 0 H GLY A 8 -7.903 -4.112 1.104 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.748 -5.945 0.659 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.397 -6.057 0.075 1.00 0.00 H new ATOM 126 N CYS A 9 -4.790 -5.215 -1.509 1.00 0.00 N ATOM 127 CA CYS A 9 -4.221 -4.876 -2.810 1.00 0.00 C ATOM 128 C CYS A 9 -3.520 -6.071 -3.443 1.00 0.00 C ATOM 129 O CYS A 9 -2.870 -6.859 -2.757 1.00 0.00 O ATOM 130 CB CYS A 9 -3.226 -3.722 -2.666 1.00 0.00 C ATOM 131 SG CYS A 9 -1.839 -4.072 -1.535 1.00 0.00 S ATOM 0 H CYS A 9 -4.126 -5.621 -0.850 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.043 -4.576 -3.460 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.826 -3.477 -3.650 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.758 -2.840 -2.309 1.00 0.00 H new ATOM 136 N LYS A 10 -3.642 -6.185 -4.761 1.00 0.00 N ATOM 137 CA LYS A 10 -3.003 -7.266 -5.504 1.00 0.00 C ATOM 138 C LYS A 10 -1.713 -6.774 -6.129 1.00 0.00 C ATOM 139 O LYS A 10 -0.820 -7.554 -6.459 1.00 0.00 O ATOM 140 CB LYS A 10 -3.928 -7.779 -6.604 1.00 0.00 C ATOM 141 CG LYS A 10 -5.298 -8.202 -6.102 1.00 0.00 C ATOM 142 CD LYS A 10 -5.352 -9.696 -5.826 1.00 0.00 C ATOM 143 CE LYS A 10 -6.769 -10.156 -5.527 1.00 0.00 C ATOM 144 NZ LYS A 10 -7.680 -9.933 -6.683 1.00 0.00 N ATOM 0 H LYS A 10 -4.180 -5.539 -5.339 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.788 -8.078 -4.809 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.051 -6.999 -7.356 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.454 -8.627 -7.099 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.538 -7.654 -5.191 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -6.055 -7.940 -6.841 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.966 -10.240 -6.688 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.705 -9.935 -4.982 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.760 -11.215 -5.271 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -7.149 -9.620 -4.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -8.518 -10.542 -6.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -7.977 -8.937 -6.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.183 -10.164 -7.567 1.00 0.00 H new ATOM 158 N THR A 11 -1.639 -5.465 -6.297 1.00 0.00 N ATOM 159 CA THR A 11 -0.479 -4.830 -6.895 1.00 0.00 C ATOM 160 C THR A 11 -0.171 -3.518 -6.202 1.00 0.00 C ATOM 161 O THR A 11 -1.006 -2.975 -5.477 1.00 0.00 O ATOM 162 CB THR A 11 -0.739 -4.575 -8.377 1.00 0.00 C ATOM 163 OG1 THR A 11 -2.080 -4.880 -8.712 1.00 0.00 O ATOM 164 CG2 THR A 11 0.152 -5.383 -9.284 1.00 0.00 C ATOM 0 H THR A 11 -2.377 -4.816 -6.024 1.00 0.00 H new ATOM 0 HA THR A 11 0.377 -5.495 -6.781 1.00 0.00 H new ATOM 0 HB THR A 11 -0.525 -3.517 -8.529 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.467 -4.137 -9.221 1.00 0.00 H new ATOM 0 HG21 THR A 11 -0.084 -5.155 -10.323 1.00 0.00 H new ATOM 0 HG22 THR A 11 1.195 -5.134 -9.086 1.00 0.00 H new ATOM 0 HG23 THR A 11 -0.009 -6.445 -9.100 1.00 0.00 H new ATOM 172 N THR A 12 1.023 -2.999 -6.440 1.00 0.00 N ATOM 173 CA THR A 12 1.419 -1.740 -5.844 1.00 0.00 C ATOM 174 C THR A 12 0.554 -0.613 -6.389 1.00 0.00 C ATOM 175 O THR A 12 0.262 0.359 -5.694 1.00 0.00 O ATOM 176 CB THR A 12 2.888 -1.444 -6.120 1.00 0.00 C ATOM 177 OG1 THR A 12 3.726 -2.239 -5.298 1.00 0.00 O ATOM 178 CG2 THR A 12 3.248 0.002 -5.881 1.00 0.00 C ATOM 0 H THR A 12 1.728 -3.429 -7.038 1.00 0.00 H new ATOM 0 HA THR A 12 1.280 -1.814 -4.765 1.00 0.00 H new ATOM 0 HB THR A 12 3.042 -1.677 -7.174 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.213 -2.570 -4.531 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.306 0.153 -6.094 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.652 0.638 -6.535 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.046 0.260 -4.841 1.00 0.00 H new ATOM 186 N SER A 13 0.144 -0.761 -7.645 1.00 0.00 N ATOM 187 CA SER A 13 -0.690 0.232 -8.299 1.00 0.00 C ATOM 188 C SER A 13 -2.158 0.055 -7.916 1.00 0.00 C ATOM 189 O SER A 13 -3.041 0.692 -8.489 1.00 0.00 O ATOM 190 CB SER A 13 -0.533 0.140 -9.819 1.00 0.00 C ATOM 191 OG SER A 13 -0.430 1.427 -10.401 1.00 0.00 O ATOM 0 H SER A 13 0.379 -1.564 -8.229 1.00 0.00 H new ATOM 0 HA SER A 13 -0.364 1.217 -7.965 1.00 0.00 H new ATOM 0 HB2 SER A 13 0.355 -0.444 -10.061 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.387 -0.387 -10.244 1.00 0.00 H new ATOM 0 HG SER A 13 -0.329 1.340 -11.372 1.00 0.00 H new ATOM 197 N ASP A 14 -2.411 -0.820 -6.947 1.00 0.00 N ATOM 198 CA ASP A 14 -3.771 -1.090 -6.494 1.00 0.00 C ATOM 199 C ASP A 14 -4.094 -0.329 -5.211 1.00 0.00 C ATOM 200 O ASP A 14 -5.218 -0.388 -4.712 1.00 0.00 O ATOM 201 CB ASP A 14 -3.957 -2.590 -6.270 1.00 0.00 C ATOM 202 CG ASP A 14 -3.915 -3.378 -7.566 1.00 0.00 C ATOM 203 OD1 ASP A 14 -3.476 -2.813 -8.589 1.00 0.00 O ATOM 204 OD2 ASP A 14 -4.323 -4.558 -7.556 1.00 0.00 O ATOM 0 H ASP A 14 -1.691 -1.354 -6.460 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.457 -0.749 -7.269 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.177 -2.954 -5.601 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -4.911 -2.765 -5.772 1.00 0.00 H new ATOM 209 N CYS A 15 -3.107 0.385 -4.676 1.00 0.00 N ATOM 210 CA CYS A 15 -3.305 1.149 -3.448 1.00 0.00 C ATOM 211 C CYS A 15 -3.288 2.645 -3.715 1.00 0.00 C ATOM 212 O CYS A 15 -3.044 3.097 -4.833 1.00 0.00 O ATOM 213 CB CYS A 15 -2.231 0.803 -2.408 1.00 0.00 C ATOM 214 SG CYS A 15 -2.011 -0.982 -2.128 1.00 0.00 S ATOM 0 H CYS A 15 -2.169 0.450 -5.070 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.285 0.876 -3.056 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.280 1.229 -2.729 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.491 1.278 -1.462 1.00 0.00 H new ATOM 219 N CYS A 16 -3.568 3.399 -2.666 1.00 0.00 N ATOM 220 CA CYS A 16 -3.613 4.846 -2.737 1.00 0.00 C ATOM 221 C CYS A 16 -2.275 5.454 -3.124 1.00 0.00 C ATOM 222 O CYS A 16 -1.532 4.893 -3.929 1.00 0.00 O ATOM 223 CB CYS A 16 -4.140 5.395 -1.415 1.00 0.00 C ATOM 224 SG CYS A 16 -5.709 4.618 -0.906 1.00 0.00 S ATOM 0 H CYS A 16 -3.771 3.023 -1.740 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.297 5.134 -3.536 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.393 5.238 -0.637 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.285 6.472 -1.505 1.00 0.00 H new ATOM 229 N LYS A 17 -2.005 6.627 -2.588 1.00 0.00 N ATOM 230 CA LYS A 17 -0.786 7.356 -2.913 1.00 0.00 C ATOM 231 C LYS A 17 0.347 7.030 -1.963 1.00 0.00 C ATOM 232 O LYS A 17 1.327 6.390 -2.338 1.00 0.00 O ATOM 233 CB LYS A 17 -1.063 8.859 -2.896 1.00 0.00 C ATOM 234 CG LYS A 17 -2.136 9.289 -3.882 1.00 0.00 C ATOM 235 CD LYS A 17 -2.178 10.800 -4.040 1.00 0.00 C ATOM 236 CE LYS A 17 -2.020 11.505 -2.703 1.00 0.00 C ATOM 237 NZ LYS A 17 -0.622 11.959 -2.476 1.00 0.00 N ATOM 0 H LYS A 17 -2.614 7.102 -1.921 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.474 7.046 -3.910 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.365 9.153 -1.891 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.140 9.393 -3.120 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.947 8.826 -4.851 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.108 8.931 -3.542 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -1.385 11.118 -4.716 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.123 11.093 -4.497 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -2.691 12.363 -2.664 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -2.317 10.831 -1.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -0.309 11.661 -1.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.001 11.539 -3.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -0.578 12.996 -2.544 1.00 0.00 H new ATOM 251 N HIS A 18 0.214 7.502 -0.736 1.00 0.00 N ATOM 252 CA HIS A 18 1.233 7.293 0.272 1.00 0.00 C ATOM 253 C HIS A 18 1.452 5.814 0.558 1.00 0.00 C ATOM 254 O HIS A 18 2.391 5.440 1.260 1.00 0.00 O ATOM 255 CB HIS A 18 0.855 8.019 1.560 1.00 0.00 C ATOM 256 CG HIS A 18 0.956 9.510 1.456 1.00 0.00 C ATOM 257 ND1 HIS A 18 2.156 10.174 1.299 1.00 0.00 N ATOM 258 CD2 HIS A 18 0.000 10.467 1.484 1.00 0.00 C ATOM 259 CE1 HIS A 18 1.932 11.475 1.237 1.00 0.00 C ATOM 260 NE2 HIS A 18 0.631 11.678 1.347 1.00 0.00 N ATOM 0 H HIS A 18 -0.594 8.035 -0.415 1.00 0.00 H new ATOM 0 HA HIS A 18 2.167 7.700 -0.117 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -0.165 7.750 1.834 1.00 0.00 H new ATOM 0 HB3 HIS A 18 1.503 7.674 2.366 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -1.063 10.308 1.594 1.00 0.00 H new ATOM 0 HE1 HIS A 18 2.684 12.241 1.117 1.00 0.00 H new ATOM 0 HE2 HIS A 18 0.170 12.588 1.332 1.00 0.00 H new ATOM 269 N LEU A 19 0.568 4.980 0.034 1.00 0.00 N ATOM 270 CA LEU A 19 0.650 3.545 0.262 1.00 0.00 C ATOM 271 C LEU A 19 1.292 2.798 -0.901 1.00 0.00 C ATOM 272 O LEU A 19 1.406 3.315 -2.011 1.00 0.00 O ATOM 273 CB LEU A 19 -0.744 2.990 0.519 1.00 0.00 C ATOM 274 CG LEU A 19 -1.328 3.380 1.870 1.00 0.00 C ATOM 275 CD1 LEU A 19 -2.653 4.101 1.697 1.00 0.00 C ATOM 276 CD2 LEU A 19 -1.484 2.156 2.751 1.00 0.00 C ATOM 0 H LEU A 19 -0.214 5.271 -0.552 1.00 0.00 H new ATOM 0 HA LEU A 19 1.288 3.393 1.132 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.413 3.338 -0.268 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.709 1.903 0.450 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.638 4.066 2.360 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.051 4.370 2.675 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.501 5.004 1.106 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.359 3.447 1.185 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.903 2.451 3.713 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.152 1.443 2.268 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.510 1.693 2.906 1.00 0.00 H new ATOM 288 N GLY A 20 1.696 1.563 -0.619 1.00 0.00 N ATOM 289 CA GLY A 20 2.314 0.719 -1.621 1.00 0.00 C ATOM 290 C GLY A 20 2.144 -0.753 -1.296 1.00 0.00 C ATOM 291 O GLY A 20 2.396 -1.178 -0.167 1.00 0.00 O ATOM 0 H GLY A 20 1.604 1.129 0.299 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.874 0.930 -2.596 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.376 0.956 -1.692 1.00 0.00 H new ATOM 295 N CYS A 21 1.705 -1.528 -2.280 1.00 0.00 N ATOM 296 CA CYS A 21 1.491 -2.958 -2.092 1.00 0.00 C ATOM 297 C CYS A 21 2.829 -3.691 -2.028 1.00 0.00 C ATOM 298 O CYS A 21 3.635 -3.607 -2.956 1.00 0.00 O ATOM 299 CB CYS A 21 0.625 -3.520 -3.224 1.00 0.00 C ATOM 300 SG CYS A 21 -0.429 -4.921 -2.727 1.00 0.00 S ATOM 0 H CYS A 21 1.490 -1.190 -3.218 1.00 0.00 H new ATOM 0 HA CYS A 21 0.968 -3.111 -1.148 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.008 -2.723 -3.613 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.274 -3.839 -4.040 1.00 0.00 H new ATOM 305 N LYS A 22 3.076 -4.388 -0.920 1.00 0.00 N ATOM 306 CA LYS A 22 4.335 -5.104 -0.737 1.00 0.00 C ATOM 307 C LYS A 22 4.167 -6.616 -0.846 1.00 0.00 C ATOM 308 O LYS A 22 3.065 -7.146 -0.709 1.00 0.00 O ATOM 309 CB LYS A 22 4.928 -4.767 0.631 1.00 0.00 C ATOM 310 CG LYS A 22 4.359 -3.501 1.251 1.00 0.00 C ATOM 311 CD LYS A 22 5.452 -2.647 1.863 1.00 0.00 C ATOM 312 CE LYS A 22 6.107 -3.343 3.043 1.00 0.00 C ATOM 313 NZ LYS A 22 5.105 -4.022 3.910 1.00 0.00 N ATOM 0 H LYS A 22 2.424 -4.471 -0.140 1.00 0.00 H new ATOM 0 HA LYS A 22 5.004 -4.783 -1.536 1.00 0.00 H new ATOM 0 HB2 LYS A 22 4.753 -5.603 1.308 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.008 -4.658 0.532 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.830 -2.927 0.490 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.629 -3.765 2.017 1.00 0.00 H new ATOM 0 HD2 LYS A 22 6.205 -2.422 1.108 1.00 0.00 H new ATOM 0 HD3 LYS A 22 5.032 -1.695 2.188 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.828 -4.075 2.679 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.663 -2.614 3.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 5.516 -4.187 4.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.261 -3.421 4.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.838 -4.932 3.484 1.00 0.00 H new ATOM 327 N PHE A 23 5.285 -7.304 -1.072 1.00 0.00 N ATOM 328 CA PHE A 23 5.289 -8.751 -1.176 1.00 0.00 C ATOM 329 C PHE A 23 5.030 -9.362 0.199 1.00 0.00 C ATOM 330 O PHE A 23 5.437 -8.804 1.219 1.00 0.00 O ATOM 331 CB PHE A 23 6.625 -9.235 -1.764 1.00 0.00 C ATOM 332 CG PHE A 23 7.310 -10.318 -0.970 1.00 0.00 C ATOM 333 CD1 PHE A 23 7.017 -11.654 -1.197 1.00 0.00 C ATOM 334 CD2 PHE A 23 8.246 -9.996 -0.001 1.00 0.00 C ATOM 335 CE1 PHE A 23 7.644 -12.647 -0.470 1.00 0.00 C ATOM 336 CE2 PHE A 23 8.876 -10.985 0.729 1.00 0.00 C ATOM 337 CZ PHE A 23 8.575 -12.313 0.493 1.00 0.00 C ATOM 0 H PHE A 23 6.202 -6.873 -1.186 1.00 0.00 H new ATOM 0 HA PHE A 23 4.495 -9.073 -1.849 1.00 0.00 H new ATOM 0 HB2 PHE A 23 6.449 -9.602 -2.775 1.00 0.00 H new ATOM 0 HB3 PHE A 23 7.299 -8.383 -1.847 1.00 0.00 H new ATOM 0 HD1 PHE A 23 6.291 -11.921 -1.950 1.00 0.00 H new ATOM 0 HD2 PHE A 23 8.486 -8.960 0.186 1.00 0.00 H new ATOM 0 HE1 PHE A 23 7.406 -13.684 -0.655 1.00 0.00 H new ATOM 0 HE2 PHE A 23 9.603 -10.721 1.483 1.00 0.00 H new ATOM 0 HZ PHE A 23 9.067 -13.088 1.061 1.00 0.00 H new ATOM 347 N ARG A 24 4.336 -10.492 0.230 1.00 0.00 N ATOM 348 CA ARG A 24 4.016 -11.141 1.495 1.00 0.00 C ATOM 349 C ARG A 24 3.180 -10.203 2.363 1.00 0.00 C ATOM 350 O ARG A 24 3.018 -10.422 3.564 1.00 0.00 O ATOM 351 CB ARG A 24 5.294 -11.542 2.231 1.00 0.00 C ATOM 352 CG ARG A 24 5.220 -12.917 2.873 1.00 0.00 C ATOM 353 CD ARG A 24 5.901 -12.935 4.232 1.00 0.00 C ATOM 354 NE ARG A 24 7.136 -13.712 4.215 1.00 0.00 N ATOM 355 CZ ARG A 24 7.187 -15.006 3.921 1.00 0.00 C ATOM 356 NH1 ARG A 24 6.075 -15.662 3.621 1.00 0.00 N ATOM 357 NH2 ARG A 24 8.348 -15.646 3.929 1.00 0.00 N ATOM 0 H ARG A 24 3.987 -10.975 -0.598 1.00 0.00 H new ATOM 0 HA ARG A 24 3.440 -12.043 1.289 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.129 -11.522 1.530 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.507 -10.801 3.002 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.177 -13.212 2.984 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.691 -13.651 2.219 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.120 -11.913 4.541 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.220 -13.353 4.973 1.00 0.00 H new ATOM 0 HE ARG A 24 8.009 -13.235 4.442 1.00 0.00 H new ATOM 0 HH11 ARG A 24 5.180 -15.173 3.616 1.00 0.00 H new ATOM 0 HH12 ARG A 24 6.114 -16.656 3.395 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.205 -15.144 4.161 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.384 -16.640 3.703 1.00 0.00 H new ATOM 371 N ASP A 25 2.647 -9.158 1.733 1.00 0.00 N ATOM 372 CA ASP A 25 1.819 -8.174 2.414 1.00 0.00 C ATOM 373 C ASP A 25 0.723 -7.691 1.475 1.00 0.00 C ATOM 374 O ASP A 25 0.733 -6.550 1.017 1.00 0.00 O ATOM 375 CB ASP A 25 2.667 -6.992 2.884 1.00 0.00 C ATOM 376 CG ASP A 25 3.614 -7.371 4.006 1.00 0.00 C ATOM 377 OD1 ASP A 25 3.132 -7.843 5.058 1.00 0.00 O ATOM 378 OD2 ASP A 25 4.838 -7.193 3.835 1.00 0.00 O ATOM 0 H ASP A 25 2.778 -8.973 0.739 1.00 0.00 H new ATOM 0 HA ASP A 25 1.365 -8.640 3.289 1.00 0.00 H new ATOM 0 HB2 ASP A 25 3.241 -6.603 2.043 1.00 0.00 H new ATOM 0 HB3 ASP A 25 2.011 -6.189 3.221 1.00 0.00 H new ATOM 383 N LYS A 26 -0.209 -8.588 1.179 1.00 0.00 N ATOM 384 CA LYS A 26 -1.316 -8.293 0.275 1.00 0.00 C ATOM 385 C LYS A 26 -1.966 -6.940 0.565 1.00 0.00 C ATOM 386 O LYS A 26 -2.654 -6.385 -0.294 1.00 0.00 O ATOM 387 CB LYS A 26 -2.362 -9.410 0.344 1.00 0.00 C ATOM 388 CG LYS A 26 -3.465 -9.167 1.361 1.00 0.00 C ATOM 389 CD LYS A 26 -4.431 -10.340 1.415 1.00 0.00 C ATOM 390 CE LYS A 26 -5.548 -10.098 2.415 1.00 0.00 C ATOM 391 NZ LYS A 26 -6.103 -11.372 2.950 1.00 0.00 N ATOM 0 H LYS A 26 -0.220 -9.536 1.556 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.904 -8.238 -0.733 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.812 -9.533 -0.641 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.861 -10.348 0.585 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.026 -9.008 2.346 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.007 -8.257 1.103 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.857 -10.507 0.426 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.889 -11.246 1.686 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.172 -9.492 3.239 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.345 -9.528 1.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.862 -11.162 3.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.486 -11.940 2.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.349 -11.905 3.428 1.00 0.00 H new ATOM 405 N TYR A 27 -1.756 -6.403 1.765 1.00 0.00 N ATOM 406 CA TYR A 27 -2.340 -5.115 2.120 1.00 0.00 C ATOM 407 C TYR A 27 -1.474 -3.972 1.613 1.00 0.00 C ATOM 408 O TYR A 27 -0.514 -4.186 0.874 1.00 0.00 O ATOM 409 CB TYR A 27 -2.531 -4.991 3.634 1.00 0.00 C ATOM 410 CG TYR A 27 -1.275 -5.238 4.439 1.00 0.00 C ATOM 411 CD1 TYR A 27 -0.922 -6.520 4.842 1.00 0.00 C ATOM 412 CD2 TYR A 27 -0.446 -4.185 4.806 1.00 0.00 C ATOM 413 CE1 TYR A 27 0.223 -6.747 5.583 1.00 0.00 C ATOM 414 CE2 TYR A 27 0.700 -4.403 5.547 1.00 0.00 C ATOM 415 CZ TYR A 27 1.029 -5.684 5.933 1.00 0.00 C ATOM 416 OH TYR A 27 2.170 -5.903 6.672 1.00 0.00 O ATOM 0 H TYR A 27 -1.193 -6.834 2.498 1.00 0.00 H new ATOM 0 HA TYR A 27 -3.318 -5.056 1.643 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -2.904 -3.993 3.861 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.298 -5.698 3.951 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.553 -7.354 4.572 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.702 -3.179 4.507 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.485 -7.750 5.886 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.334 -3.573 5.822 1.00 0.00 H new ATOM 0 HH TYR A 27 2.733 -6.563 6.216 1.00 0.00 H new ATOM 426 N CYS A 28 -1.827 -2.760 2.011 1.00 0.00 N ATOM 427 CA CYS A 28 -1.084 -1.578 1.590 1.00 0.00 C ATOM 428 C CYS A 28 -0.404 -0.899 2.774 1.00 0.00 C ATOM 429 O CYS A 28 -1.022 -0.678 3.818 1.00 0.00 O ATOM 430 CB CYS A 28 -2.012 -0.590 0.883 1.00 0.00 C ATOM 431 SG CYS A 28 -3.044 -1.338 -0.416 1.00 0.00 S ATOM 0 H CYS A 28 -2.620 -2.567 2.623 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.310 -1.902 0.894 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.661 -0.124 1.624 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.410 0.205 0.441 1.00 0.00 H new ATOM 436 N ALA A 29 0.870 -0.565 2.595 1.00 0.00 N ATOM 437 CA ALA A 29 1.645 0.098 3.634 1.00 0.00 C ATOM 438 C ALA A 29 2.282 1.374 3.094 1.00 0.00 C ATOM 439 O ALA A 29 2.661 1.440 1.926 1.00 0.00 O ATOM 440 CB ALA A 29 2.715 -0.837 4.176 1.00 0.00 C ATOM 0 H ALA A 29 1.388 -0.744 1.735 1.00 0.00 H new ATOM 0 HA ALA A 29 0.971 0.365 4.448 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.285 -0.326 4.952 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.243 -1.725 4.598 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.384 -1.131 3.368 1.00 0.00 H new ATOM 446 N TRP A 30 2.395 2.386 3.944 1.00 0.00 N ATOM 447 CA TRP A 30 2.984 3.656 3.540 1.00 0.00 C ATOM 448 C TRP A 30 4.220 3.436 2.676 1.00 0.00 C ATOM 449 O TRP A 30 4.873 2.399 2.764 1.00 0.00 O ATOM 450 CB TRP A 30 3.347 4.490 4.769 1.00 0.00 C ATOM 451 CG TRP A 30 2.160 4.844 5.609 1.00 0.00 C ATOM 452 CD1 TRP A 30 2.036 4.688 6.959 1.00 0.00 C ATOM 453 CD2 TRP A 30 0.927 5.410 5.154 1.00 0.00 C ATOM 454 NE1 TRP A 30 0.801 5.126 7.373 1.00 0.00 N ATOM 455 CE2 TRP A 30 0.101 5.572 6.282 1.00 0.00 C ATOM 456 CE3 TRP A 30 0.439 5.797 3.902 1.00 0.00 C ATOM 457 CZ2 TRP A 30 -1.183 6.105 6.194 1.00 0.00 C ATOM 458 CZ3 TRP A 30 -0.835 6.325 3.816 1.00 0.00 C ATOM 459 CH2 TRP A 30 -1.633 6.475 4.957 1.00 0.00 C ATOM 0 H TRP A 30 2.087 2.353 4.916 1.00 0.00 H new ATOM 0 HA TRP A 30 2.244 4.196 2.949 1.00 0.00 H new ATOM 0 HB2 TRP A 30 4.063 3.938 5.377 1.00 0.00 H new ATOM 0 HB3 TRP A 30 3.842 5.406 4.446 1.00 0.00 H new ATOM 0 HD1 TRP A 30 2.797 4.280 7.607 1.00 0.00 H new ATOM 0 HE1 TRP A 30 0.461 5.120 8.335 1.00 0.00 H new ATOM 0 HE3 TRP A 30 1.048 5.685 3.017 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -1.801 6.222 7.072 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -1.221 6.627 2.854 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -2.624 6.892 4.858 1.00 0.00 H new ATOM 470 N ASP A 31 4.528 4.426 1.843 1.00 0.00 N ATOM 471 CA ASP A 31 5.685 4.362 0.954 1.00 0.00 C ATOM 472 C ASP A 31 5.319 3.720 -0.381 1.00 0.00 C ATOM 473 O ASP A 31 5.366 2.499 -0.529 1.00 0.00 O ATOM 474 CB ASP A 31 6.833 3.588 1.608 1.00 0.00 C ATOM 475 CG ASP A 31 7.087 4.027 3.039 1.00 0.00 C ATOM 476 OD1 ASP A 31 7.748 5.070 3.230 1.00 0.00 O ATOM 477 OD2 ASP A 31 6.629 3.328 3.966 1.00 0.00 O ATOM 0 H ASP A 31 3.988 5.288 1.765 1.00 0.00 H new ATOM 0 HA ASP A 31 6.012 5.385 0.767 1.00 0.00 H new ATOM 0 HB2 ASP A 31 6.604 2.522 1.593 1.00 0.00 H new ATOM 0 HB3 ASP A 31 7.741 3.727 1.022 1.00 0.00 H new ATOM 482 N PHE A 32 4.955 4.555 -1.350 1.00 0.00 N ATOM 483 CA PHE A 32 4.582 4.079 -2.674 1.00 0.00 C ATOM 484 C PHE A 32 5.757 3.376 -3.347 1.00 0.00 C ATOM 485 O PHE A 32 6.790 3.991 -3.617 1.00 0.00 O ATOM 486 CB PHE A 32 4.099 5.245 -3.540 1.00 0.00 C ATOM 487 CG PHE A 32 4.170 4.969 -5.015 1.00 0.00 C ATOM 488 CD1 PHE A 32 3.651 3.798 -5.541 1.00 0.00 C ATOM 489 CD2 PHE A 32 4.755 5.885 -5.874 1.00 0.00 C ATOM 490 CE1 PHE A 32 3.717 3.543 -6.898 1.00 0.00 C ATOM 491 CE2 PHE A 32 4.824 5.637 -7.232 1.00 0.00 C ATOM 492 CZ PHE A 32 4.303 4.464 -7.744 1.00 0.00 C ATOM 0 H PHE A 32 4.911 5.568 -1.240 1.00 0.00 H new ATOM 0 HA PHE A 32 3.769 3.361 -2.563 1.00 0.00 H new ATOM 0 HB2 PHE A 32 3.069 5.483 -3.273 1.00 0.00 H new ATOM 0 HB3 PHE A 32 4.699 6.127 -3.315 1.00 0.00 H new ATOM 0 HD1 PHE A 32 3.190 3.076 -4.884 1.00 0.00 H new ATOM 0 HD2 PHE A 32 5.162 6.804 -5.478 1.00 0.00 H new ATOM 0 HE1 PHE A 32 3.311 2.625 -7.296 1.00 0.00 H new ATOM 0 HE2 PHE A 32 5.284 6.358 -7.891 1.00 0.00 H new ATOM 0 HZ PHE A 32 4.354 4.268 -8.805 1.00 0.00 H new ATOM 502 N THR A 33 5.590 2.087 -3.618 1.00 0.00 N ATOM 503 CA THR A 33 6.634 1.299 -4.261 1.00 0.00 C ATOM 504 C THR A 33 7.994 1.577 -3.634 1.00 0.00 C ATOM 505 O THR A 33 8.087 1.971 -2.472 1.00 0.00 O ATOM 506 CB THR A 33 6.681 1.604 -5.760 1.00 0.00 C ATOM 507 OG1 THR A 33 7.598 0.748 -6.417 1.00 0.00 O ATOM 508 CG2 THR A 33 7.079 3.031 -6.069 1.00 0.00 C ATOM 0 H THR A 33 4.741 1.565 -3.402 1.00 0.00 H new ATOM 0 HA THR A 33 6.397 0.245 -4.116 1.00 0.00 H new ATOM 0 HB THR A 33 5.665 1.443 -6.120 1.00 0.00 H new ATOM 0 HG1 THR A 33 8.190 1.280 -6.988 1.00 0.00 H new ATOM 0 HG21 THR A 33 7.093 3.179 -7.149 1.00 0.00 H new ATOM 0 HG22 THR A 33 6.360 3.715 -5.618 1.00 0.00 H new ATOM 0 HG23 THR A 33 8.071 3.228 -5.663 1.00 0.00 H new ATOM 516 N PHE A 34 9.050 1.369 -4.412 1.00 0.00 N ATOM 517 CA PHE A 34 10.411 1.594 -3.939 1.00 0.00 C ATOM 518 C PHE A 34 10.857 0.470 -3.010 1.00 0.00 C ATOM 519 O PHE A 34 10.231 -0.589 -2.956 1.00 0.00 O ATOM 520 CB PHE A 34 10.510 2.939 -3.215 1.00 0.00 C ATOM 521 CG PHE A 34 11.830 3.627 -3.408 1.00 0.00 C ATOM 522 CD1 PHE A 34 12.436 3.656 -4.654 1.00 0.00 C ATOM 523 CD2 PHE A 34 12.467 4.243 -2.342 1.00 0.00 C ATOM 524 CE1 PHE A 34 13.651 4.289 -4.834 1.00 0.00 C ATOM 525 CE2 PHE A 34 13.683 4.877 -2.517 1.00 0.00 C ATOM 526 CZ PHE A 34 14.276 4.899 -3.764 1.00 0.00 C ATOM 0 H PHE A 34 8.989 1.044 -5.377 1.00 0.00 H new ATOM 0 HA PHE A 34 11.071 1.609 -4.807 1.00 0.00 H new ATOM 0 HB2 PHE A 34 9.713 3.593 -3.569 1.00 0.00 H new ATOM 0 HB3 PHE A 34 10.343 2.782 -2.149 1.00 0.00 H new ATOM 0 HD1 PHE A 34 11.953 3.178 -5.494 1.00 0.00 H new ATOM 0 HD2 PHE A 34 12.008 4.227 -1.364 1.00 0.00 H new ATOM 0 HE1 PHE A 34 14.112 4.307 -5.811 1.00 0.00 H new ATOM 0 HE2 PHE A 34 14.169 5.355 -1.679 1.00 0.00 H new ATOM 0 HZ PHE A 34 15.227 5.392 -3.902 1.00 0.00 H new ATOM 536 N SER A 35 11.942 0.705 -2.280 1.00 0.00 N ATOM 537 CA SER A 35 12.473 -0.288 -1.355 1.00 0.00 C ATOM 538 C SER A 35 11.950 -0.050 0.059 1.00 0.00 C ATOM 539 O SER A 35 12.760 -0.117 1.009 1.00 0.00 O ATOM 540 CB SER A 35 14.002 -0.252 -1.355 1.00 0.00 C ATOM 541 OG SER A 35 14.481 1.060 -1.113 1.00 0.00 O ATOM 542 OXT SER A 35 10.736 0.203 0.205 1.00 0.00 O ATOM 0 H SER A 35 12.471 1.576 -2.312 1.00 0.00 H new ATOM 0 HA SER A 35 12.139 -1.271 -1.688 1.00 0.00 H new ATOM 0 HB2 SER A 35 14.385 -0.929 -0.591 1.00 0.00 H new ATOM 0 HB3 SER A 35 14.377 -0.608 -2.314 1.00 0.00 H new ATOM 0 HG SER A 35 15.461 1.056 -1.116 1.00 0.00 H new TER 548 SER A 35