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 Set 1.1: A 11 THR OG1 : rot 180:sc= 0.00165! USER MOD Set 1.2: A 13 SER OG : rot 180:sc= -0.0236 USER MOD Single : A 1 GLU N :NH3+ -164:sc=-0.00453 (180deg=-0.356) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -11:sc= 0.692 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 22 LYS NZ :NH3+ -151:sc= -0.206 (180deg=-1.21) USER MOD Single : A 26 LYS NZ :NH3+ -151:sc= -0.0544 (180deg=-0.565) USER MOD Single : A 27 TYR OH : rot -58:sc= 1.24 USER MOD Single : A 33 THR OG1 : rot 100:sc= -0.171! USER MOD Single : A 35 SER OG : rot -69:sc= 0.424 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -8.777 0.309 -7.040 1.00 0.00 N ATOM 2 CA GLU A 1 -9.322 1.140 -5.934 1.00 0.00 C ATOM 3 C GLU A 1 -8.247 1.456 -4.897 1.00 0.00 C ATOM 4 O GLU A 1 -7.609 0.553 -4.356 1.00 0.00 O ATOM 5 CB GLU A 1 -10.481 0.384 -5.285 1.00 0.00 C ATOM 6 CG GLU A 1 -11.493 -0.147 -6.286 1.00 0.00 C ATOM 7 CD GLU A 1 -12.783 -0.594 -5.628 1.00 0.00 C ATOM 8 OE1 GLU A 1 -12.890 -0.472 -4.391 1.00 0.00 O ATOM 9 OE2 GLU A 1 -13.684 -1.067 -6.351 1.00 0.00 O ATOM 0 H1 GLU A 1 -9.431 0.335 -7.848 1.00 0.00 H new ATOM 0 H2 GLU A 1 -7.851 0.683 -7.331 1.00 0.00 H new ATOM 0 H3 GLU A 1 -8.667 -0.673 -6.715 1.00 0.00 H new ATOM 0 HA GLU A 1 -9.672 2.090 -6.338 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -10.082 -0.449 -4.706 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -10.989 1.046 -4.583 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -11.713 0.628 -7.020 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -11.056 -0.986 -6.829 1.00 0.00 H new ATOM 18 N CYS A 2 -8.050 2.742 -4.631 1.00 0.00 N ATOM 19 CA CYS A 2 -7.052 3.180 -3.666 1.00 0.00 C ATOM 20 C CYS A 2 -7.254 2.501 -2.325 1.00 0.00 C ATOM 21 O CYS A 2 -8.068 2.909 -1.498 1.00 0.00 O ATOM 22 CB CYS A 2 -7.069 4.718 -3.544 1.00 0.00 C ATOM 23 SG CYS A 2 -7.234 5.415 -1.854 1.00 0.00 S ATOM 0 H CYS A 2 -8.570 3.500 -5.072 1.00 0.00 H new ATOM 0 HA CYS A 2 -6.065 2.885 -4.023 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.148 5.103 -3.981 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.892 5.097 -4.149 1.00 0.00 H new ATOM 28 N ARG A 3 -6.488 1.451 -2.127 1.00 0.00 N ATOM 29 CA ARG A 3 -6.527 0.696 -0.901 1.00 0.00 C ATOM 30 C ARG A 3 -5.695 1.392 0.149 1.00 0.00 C ATOM 31 O ARG A 3 -4.477 1.227 0.224 1.00 0.00 O ATOM 32 CB ARG A 3 -6.029 -0.732 -1.138 1.00 0.00 C ATOM 33 CG ARG A 3 -7.135 -1.751 -1.416 1.00 0.00 C ATOM 34 CD ARG A 3 -8.526 -1.166 -1.203 1.00 0.00 C ATOM 35 NE ARG A 3 -9.582 -2.082 -1.626 1.00 0.00 N ATOM 36 CZ ARG A 3 -10.721 -1.695 -2.194 1.00 0.00 C ATOM 37 NH1 ARG A 3 -10.971 -0.407 -2.399 1.00 0.00 N ATOM 38 NH2 ARG A 3 -11.619 -2.601 -2.555 1.00 0.00 N ATOM 0 H ARG A 3 -5.821 1.099 -2.814 1.00 0.00 H new ATOM 0 HA ARG A 3 -7.556 0.636 -0.547 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -5.337 -0.727 -1.980 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -5.465 -1.056 -0.264 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -7.047 -2.109 -2.442 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -7.003 -2.615 -0.764 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -8.659 -0.924 -0.149 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -8.614 -0.232 -1.758 1.00 0.00 H new ATOM 0 HE ARG A 3 -9.437 -3.081 -1.477 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -10.287 0.296 -2.120 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -11.847 -0.121 -2.835 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -11.436 -3.592 -2.397 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -12.493 -2.307 -2.991 1.00 0.00 H new ATOM 52 N TYR A 4 -6.380 2.181 0.952 1.00 0.00 N ATOM 53 CA TYR A 4 -5.742 2.936 2.016 1.00 0.00 C ATOM 54 C TYR A 4 -4.895 2.003 2.879 1.00 0.00 C ATOM 55 O TYR A 4 -4.664 0.850 2.515 1.00 0.00 O ATOM 56 CB TYR A 4 -6.803 3.629 2.875 1.00 0.00 C ATOM 57 CG TYR A 4 -6.312 4.883 3.562 1.00 0.00 C ATOM 58 CD1 TYR A 4 -5.637 5.869 2.854 1.00 0.00 C ATOM 59 CD2 TYR A 4 -6.526 5.079 4.920 1.00 0.00 C ATOM 60 CE1 TYR A 4 -5.187 7.016 3.481 1.00 0.00 C ATOM 61 CE2 TYR A 4 -6.081 6.223 5.554 1.00 0.00 C ATOM 62 CZ TYR A 4 -5.412 7.188 4.831 1.00 0.00 C ATOM 63 OH TYR A 4 -4.965 8.328 5.460 1.00 0.00 O ATOM 0 H TYR A 4 -7.389 2.318 0.888 1.00 0.00 H new ATOM 0 HA TYR A 4 -5.095 3.695 1.576 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -7.657 3.882 2.246 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -7.159 2.928 3.630 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -5.461 5.738 1.797 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -7.049 4.325 5.490 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -4.662 7.773 2.917 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -6.256 6.361 6.611 1.00 0.00 H new ATOM 0 HH TYR A 4 -5.205 8.293 6.409 1.00 0.00 H new ATOM 73 N LEU A 5 -4.442 2.497 4.023 1.00 0.00 N ATOM 74 CA LEU A 5 -3.631 1.691 4.930 1.00 0.00 C ATOM 75 C LEU A 5 -4.390 0.443 5.376 1.00 0.00 C ATOM 76 O LEU A 5 -5.418 0.537 6.045 1.00 0.00 O ATOM 77 CB LEU A 5 -3.216 2.512 6.150 1.00 0.00 C ATOM 78 CG LEU A 5 -2.093 1.897 6.988 1.00 0.00 C ATOM 79 CD1 LEU A 5 -0.738 2.187 6.360 1.00 0.00 C ATOM 80 CD2 LEU A 5 -2.146 2.420 8.414 1.00 0.00 C ATOM 0 H LEU A 5 -4.620 3.448 4.346 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.736 1.379 4.392 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.900 3.500 5.815 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.089 2.655 6.787 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.234 0.816 7.014 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.048 1.742 6.970 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.704 1.762 5.357 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.587 3.265 6.303 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.340 1.972 8.996 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.031 3.504 8.409 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -3.105 2.159 8.862 1.00 0.00 H new ATOM 92 N PHE A 6 -3.872 -0.725 4.999 1.00 0.00 N ATOM 93 CA PHE A 6 -4.495 -1.995 5.359 1.00 0.00 C ATOM 94 C PHE A 6 -5.567 -2.388 4.349 1.00 0.00 C ATOM 95 O PHE A 6 -6.528 -3.080 4.686 1.00 0.00 O ATOM 96 CB PHE A 6 -5.104 -1.914 6.761 1.00 0.00 C ATOM 97 CG PHE A 6 -5.404 -3.258 7.363 1.00 0.00 C ATOM 98 CD1 PHE A 6 -4.380 -4.071 7.824 1.00 0.00 C ATOM 99 CD2 PHE A 6 -6.710 -3.709 7.467 1.00 0.00 C ATOM 100 CE1 PHE A 6 -4.654 -5.308 8.377 1.00 0.00 C ATOM 101 CE2 PHE A 6 -6.990 -4.945 8.018 1.00 0.00 C ATOM 102 CZ PHE A 6 -5.960 -5.745 8.474 1.00 0.00 C ATOM 0 H PHE A 6 -3.021 -0.817 4.444 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.719 -2.760 5.351 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.418 -1.376 7.416 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.024 -1.331 6.716 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.357 -3.734 7.750 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -7.519 -3.087 7.113 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -3.847 -5.932 8.733 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.012 -5.285 8.092 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.176 -6.711 8.906 1.00 0.00 H new ATOM 112 N GLY A 7 -5.397 -1.946 3.107 1.00 0.00 N ATOM 113 CA GLY A 7 -6.358 -2.267 2.068 1.00 0.00 C ATOM 114 C GLY A 7 -5.859 -3.357 1.138 1.00 0.00 C ATOM 115 O GLY A 7 -4.768 -3.251 0.577 1.00 0.00 O ATOM 0 H GLY A 7 -4.611 -1.372 2.802 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.294 -2.585 2.528 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.576 -1.370 1.488 1.00 0.00 H new ATOM 119 N GLY A 8 -6.660 -4.407 0.973 1.00 0.00 N ATOM 120 CA GLY A 8 -6.276 -5.503 0.102 1.00 0.00 C ATOM 121 C GLY A 8 -5.891 -5.028 -1.285 1.00 0.00 C ATOM 122 O GLY A 8 -6.715 -4.463 -2.005 1.00 0.00 O ATOM 0 H GLY A 8 -7.567 -4.517 1.427 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.437 -6.040 0.545 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.102 -6.210 0.025 1.00 0.00 H new ATOM 126 N CYS A 9 -4.636 -5.250 -1.659 1.00 0.00 N ATOM 127 CA CYS A 9 -4.147 -4.830 -2.968 1.00 0.00 C ATOM 128 C CYS A 9 -3.550 -5.998 -3.744 1.00 0.00 C ATOM 129 O CYS A 9 -2.785 -6.793 -3.198 1.00 0.00 O ATOM 130 CB CYS A 9 -3.100 -3.726 -2.813 1.00 0.00 C ATOM 131 SG CYS A 9 -1.805 -4.091 -1.581 1.00 0.00 S ATOM 0 H CYS A 9 -3.940 -5.717 -1.077 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.999 -4.448 -3.530 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.627 -3.551 -3.779 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.603 -2.801 -2.532 1.00 0.00 H new ATOM 136 N LYS A 10 -3.891 -6.084 -5.027 1.00 0.00 N ATOM 137 CA LYS A 10 -3.374 -7.142 -5.885 1.00 0.00 C ATOM 138 C LYS A 10 -1.964 -6.797 -6.345 1.00 0.00 C ATOM 139 O LYS A 10 -1.196 -7.666 -6.756 1.00 0.00 O ATOM 140 CB LYS A 10 -4.287 -7.349 -7.095 1.00 0.00 C ATOM 141 CG LYS A 10 -5.754 -7.510 -6.731 1.00 0.00 C ATOM 142 CD LYS A 10 -5.984 -8.746 -5.876 1.00 0.00 C ATOM 143 CE LYS A 10 -7.465 -8.987 -5.631 1.00 0.00 C ATOM 144 NZ LYS A 10 -7.781 -9.072 -4.179 1.00 0.00 N ATOM 0 H LYS A 10 -4.523 -5.433 -5.494 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.345 -8.069 -5.313 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.180 -6.500 -7.770 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.958 -8.233 -7.641 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.096 -6.626 -6.193 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -6.350 -7.580 -7.641 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -5.549 -9.616 -6.368 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.470 -8.630 -4.922 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -8.043 -8.181 -6.082 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -7.769 -9.911 -6.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -8.800 -9.237 -4.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -7.249 -9.858 -3.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.515 -8.181 -3.713 1.00 0.00 H new ATOM 158 N THR A 11 -1.637 -5.515 -6.256 1.00 0.00 N ATOM 159 CA THR A 11 -0.320 -5.019 -6.641 1.00 0.00 C ATOM 160 C THR A 11 -0.056 -3.669 -5.999 1.00 0.00 C ATOM 161 O THR A 11 -0.871 -3.166 -5.226 1.00 0.00 O ATOM 162 CB THR A 11 -0.203 -4.890 -8.164 1.00 0.00 C ATOM 163 OG1 THR A 11 0.213 -3.586 -8.533 1.00 0.00 O ATOM 164 CG2 THR A 11 -1.493 -5.172 -8.896 1.00 0.00 C ATOM 0 H THR A 11 -2.272 -4.792 -5.917 1.00 0.00 H new ATOM 0 HA THR A 11 0.421 -5.739 -6.293 1.00 0.00 H new ATOM 0 HB THR A 11 0.534 -5.640 -8.451 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.282 -3.529 -9.509 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.334 -5.062 -9.969 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.819 -6.190 -8.680 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.259 -4.469 -8.568 1.00 0.00 H new ATOM 172 N THR A 12 1.078 -3.080 -6.341 1.00 0.00 N ATOM 173 CA THR A 12 1.441 -1.776 -5.812 1.00 0.00 C ATOM 174 C THR A 12 0.570 -0.693 -6.434 1.00 0.00 C ATOM 175 O THR A 12 0.307 0.341 -5.821 1.00 0.00 O ATOM 176 CB THR A 12 2.915 -1.480 -6.082 1.00 0.00 C ATOM 177 OG1 THR A 12 3.743 -2.157 -5.154 1.00 0.00 O ATOM 178 CG2 THR A 12 3.242 -0.008 -6.002 1.00 0.00 C ATOM 0 H THR A 12 1.762 -3.483 -6.981 1.00 0.00 H new ATOM 0 HA THR A 12 1.278 -1.785 -4.734 1.00 0.00 H new ATOM 0 HB THR A 12 3.103 -1.828 -7.098 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.192 -2.527 -4.433 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.303 0.140 -6.203 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.653 0.536 -6.741 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.006 0.363 -5.005 1.00 0.00 H new ATOM 186 N SER A 13 0.128 -0.942 -7.661 1.00 0.00 N ATOM 187 CA SER A 13 -0.712 -0.001 -8.379 1.00 0.00 C ATOM 188 C SER A 13 -2.178 -0.170 -7.995 1.00 0.00 C ATOM 189 O SER A 13 -3.069 0.349 -8.669 1.00 0.00 O ATOM 190 CB SER A 13 -0.545 -0.187 -9.887 1.00 0.00 C ATOM 191 OG SER A 13 -1.559 -1.027 -10.412 1.00 0.00 O ATOM 0 H SER A 13 0.341 -1.794 -8.179 1.00 0.00 H new ATOM 0 HA SER A 13 -0.399 1.006 -8.104 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.579 0.783 -10.382 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.434 -0.618 -10.097 1.00 0.00 H new ATOM 0 HG SER A 13 -1.431 -1.129 -11.378 1.00 0.00 H new ATOM 197 N ASP A 14 -2.423 -0.903 -6.915 1.00 0.00 N ATOM 198 CA ASP A 14 -3.782 -1.147 -6.448 1.00 0.00 C ATOM 199 C ASP A 14 -4.056 -0.422 -5.134 1.00 0.00 C ATOM 200 O ASP A 14 -5.118 -0.594 -4.535 1.00 0.00 O ATOM 201 CB ASP A 14 -4.015 -2.649 -6.274 1.00 0.00 C ATOM 202 CG ASP A 14 -4.289 -3.350 -7.591 1.00 0.00 C ATOM 203 OD1 ASP A 14 -3.828 -2.849 -8.637 1.00 0.00 O ATOM 204 OD2 ASP A 14 -4.966 -4.399 -7.575 1.00 0.00 O ATOM 0 H ASP A 14 -1.697 -1.339 -6.346 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.470 -0.758 -7.198 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.140 -3.097 -5.803 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -4.857 -2.807 -5.600 1.00 0.00 H new ATOM 209 N CYS A 15 -3.100 0.387 -4.685 1.00 0.00 N ATOM 210 CA CYS A 15 -3.262 1.126 -3.438 1.00 0.00 C ATOM 211 C CYS A 15 -3.284 2.628 -3.672 1.00 0.00 C ATOM 212 O CYS A 15 -2.955 3.113 -4.754 1.00 0.00 O ATOM 213 CB CYS A 15 -2.146 0.783 -2.449 1.00 0.00 C ATOM 214 SG CYS A 15 -1.906 -1.001 -2.188 1.00 0.00 S ATOM 0 H CYS A 15 -2.213 0.546 -5.162 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.222 0.827 -3.017 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.212 1.216 -2.808 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.368 1.253 -1.491 1.00 0.00 H new ATOM 219 N CYS A 16 -3.685 3.349 -2.633 1.00 0.00 N ATOM 220 CA CYS A 16 -3.770 4.797 -2.673 1.00 0.00 C ATOM 221 C CYS A 16 -2.459 5.439 -3.099 1.00 0.00 C ATOM 222 O CYS A 16 -1.737 4.906 -3.941 1.00 0.00 O ATOM 223 CB CYS A 16 -4.243 5.314 -1.317 1.00 0.00 C ATOM 224 SG CYS A 16 -5.779 4.521 -0.747 1.00 0.00 S ATOM 0 H CYS A 16 -3.960 2.942 -1.739 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.499 5.080 -3.432 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.459 5.148 -0.578 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.399 6.391 -1.380 1.00 0.00 H new ATOM 229 N LYS A 17 -2.182 6.602 -2.548 1.00 0.00 N ATOM 230 CA LYS A 17 -0.983 7.347 -2.903 1.00 0.00 C ATOM 231 C LYS A 17 0.187 7.025 -1.988 1.00 0.00 C ATOM 232 O LYS A 17 1.159 6.392 -2.400 1.00 0.00 O ATOM 233 CB LYS A 17 -1.273 8.849 -2.868 1.00 0.00 C ATOM 234 CG LYS A 17 -2.227 9.309 -3.959 1.00 0.00 C ATOM 235 CD LYS A 17 -3.468 9.968 -3.375 1.00 0.00 C ATOM 236 CE LYS A 17 -3.361 11.482 -3.401 1.00 0.00 C ATOM 237 NZ LYS A 17 -4.586 12.136 -2.862 1.00 0.00 N ATOM 0 H LYS A 17 -2.770 7.057 -1.850 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.700 7.047 -3.912 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.694 9.107 -1.896 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.334 9.394 -2.964 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.716 10.012 -4.617 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.521 8.456 -4.570 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.347 9.655 -3.939 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.611 9.630 -2.349 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -2.496 11.795 -2.816 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.192 11.816 -4.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.472 13.169 -2.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.408 11.858 -3.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.734 11.838 -1.877 1.00 0.00 H new ATOM 251 N HIS A 18 0.096 7.495 -0.756 1.00 0.00 N ATOM 252 CA HIS A 18 1.153 7.296 0.218 1.00 0.00 C ATOM 253 C HIS A 18 1.397 5.821 0.504 1.00 0.00 C ATOM 254 O HIS A 18 2.377 5.461 1.156 1.00 0.00 O ATOM 255 CB HIS A 18 0.818 8.021 1.517 1.00 0.00 C ATOM 256 CG HIS A 18 1.106 9.491 1.476 1.00 0.00 C ATOM 257 ND1 HIS A 18 2.381 10.010 1.561 1.00 0.00 N ATOM 258 CD2 HIS A 18 0.276 10.554 1.359 1.00 0.00 C ATOM 259 CE1 HIS A 18 2.322 11.329 1.499 1.00 0.00 C ATOM 260 NE2 HIS A 18 1.056 11.683 1.376 1.00 0.00 N ATOM 0 H HIS A 18 -0.705 8.020 -0.406 1.00 0.00 H new ATOM 0 HA HIS A 18 2.067 7.709 -0.209 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -0.238 7.872 1.744 1.00 0.00 H new ATOM 0 HB3 HIS A 18 1.386 7.571 2.331 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -0.800 10.520 1.269 1.00 0.00 H new ATOM 0 HE1 HIS A 18 3.165 12.002 1.542 1.00 0.00 H new ATOM 0 HE2 HIS A 18 0.713 12.641 1.305 1.00 0.00 H new ATOM 269 N LEU A 19 0.495 4.977 0.039 1.00 0.00 N ATOM 270 CA LEU A 19 0.610 3.544 0.275 1.00 0.00 C ATOM 271 C LEU A 19 1.286 2.808 -0.873 1.00 0.00 C ATOM 272 O LEU A 19 1.281 3.258 -2.018 1.00 0.00 O ATOM 273 CB LEU A 19 -0.767 2.941 0.518 1.00 0.00 C ATOM 274 CG LEU A 19 -1.355 3.230 1.895 1.00 0.00 C ATOM 275 CD1 LEU A 19 -2.813 3.637 1.779 1.00 0.00 C ATOM 276 CD2 LEU A 19 -1.204 2.016 2.797 1.00 0.00 C ATOM 0 H LEU A 19 -0.324 5.254 -0.503 1.00 0.00 H new ATOM 0 HA LEU A 19 1.239 3.423 1.157 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.453 3.317 -0.241 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.705 1.861 0.384 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.807 4.060 2.340 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.214 3.839 2.772 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.892 4.535 1.166 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.380 2.830 1.316 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.628 2.236 3.777 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -1.729 1.168 2.357 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.147 1.772 2.905 1.00 0.00 H new ATOM 288 N GLY A 20 1.848 1.652 -0.537 1.00 0.00 N ATOM 289 CA GLY A 20 2.515 0.814 -1.513 1.00 0.00 C ATOM 290 C GLY A 20 2.293 -0.657 -1.210 1.00 0.00 C ATOM 291 O GLY A 20 2.484 -1.095 -0.075 1.00 0.00 O ATOM 0 H GLY A 20 1.852 1.277 0.411 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.141 1.044 -2.511 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.583 1.031 -1.515 1.00 0.00 H new ATOM 295 N CYS A 21 1.873 -1.420 -2.215 1.00 0.00 N ATOM 296 CA CYS A 21 1.612 -2.840 -2.028 1.00 0.00 C ATOM 297 C CYS A 21 2.906 -3.643 -1.982 1.00 0.00 C ATOM 298 O CYS A 21 3.712 -3.597 -2.911 1.00 0.00 O ATOM 299 CB CYS A 21 0.706 -3.367 -3.141 1.00 0.00 C ATOM 300 SG CYS A 21 -0.271 -4.838 -2.682 1.00 0.00 S ATOM 0 H CYS A 21 1.707 -1.079 -3.162 1.00 0.00 H new ATOM 0 HA CYS A 21 1.106 -2.960 -1.070 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.024 -2.573 -3.445 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.320 -3.609 -4.009 1.00 0.00 H new ATOM 305 N LYS A 22 3.099 -4.377 -0.891 1.00 0.00 N ATOM 306 CA LYS A 22 4.294 -5.193 -0.717 1.00 0.00 C ATOM 307 C LYS A 22 3.974 -6.675 -0.887 1.00 0.00 C ATOM 308 O LYS A 22 3.199 -7.246 -0.120 1.00 0.00 O ATOM 309 CB LYS A 22 4.904 -4.950 0.664 1.00 0.00 C ATOM 310 CG LYS A 22 5.592 -3.602 0.793 1.00 0.00 C ATOM 311 CD LYS A 22 6.677 -3.429 -0.257 1.00 0.00 C ATOM 312 CE LYS A 22 7.959 -2.881 0.351 1.00 0.00 C ATOM 313 NZ LYS A 22 7.688 -1.792 1.330 1.00 0.00 N ATOM 0 H LYS A 22 2.441 -4.423 -0.113 1.00 0.00 H new ATOM 0 HA LYS A 22 5.013 -4.905 -1.484 1.00 0.00 H new ATOM 0 HB2 LYS A 22 4.119 -5.022 1.417 1.00 0.00 H new ATOM 0 HB3 LYS A 22 5.625 -5.739 0.878 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.855 -2.805 0.692 1.00 0.00 H new ATOM 0 HG3 LYS A 22 6.028 -3.508 1.788 1.00 0.00 H new ATOM 0 HD2 LYS A 22 6.880 -4.388 -0.733 1.00 0.00 H new ATOM 0 HD3 LYS A 22 6.325 -2.754 -1.037 1.00 0.00 H new ATOM 0 HE2 LYS A 22 8.500 -3.688 0.846 1.00 0.00 H new ATOM 0 HE3 LYS A 22 8.605 -2.504 -0.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 8.495 -1.136 1.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.830 -1.277 1.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 7.550 -2.202 2.276 1.00 0.00 H new ATOM 327 N PHE A 23 4.576 -7.291 -1.900 1.00 0.00 N ATOM 328 CA PHE A 23 4.358 -8.704 -2.176 1.00 0.00 C ATOM 329 C PHE A 23 4.677 -9.563 -0.952 1.00 0.00 C ATOM 330 O PHE A 23 5.744 -10.167 -0.860 1.00 0.00 O ATOM 331 CB PHE A 23 5.202 -9.148 -3.374 1.00 0.00 C ATOM 332 CG PHE A 23 6.664 -9.316 -3.068 1.00 0.00 C ATOM 333 CD1 PHE A 23 7.366 -8.332 -2.388 1.00 0.00 C ATOM 334 CD2 PHE A 23 7.337 -10.464 -3.458 1.00 0.00 C ATOM 335 CE1 PHE A 23 8.709 -8.489 -2.106 1.00 0.00 C ATOM 336 CE2 PHE A 23 8.681 -10.626 -3.178 1.00 0.00 C ATOM 337 CZ PHE A 23 9.368 -9.638 -2.501 1.00 0.00 C ATOM 0 H PHE A 23 5.220 -6.831 -2.544 1.00 0.00 H new ATOM 0 HA PHE A 23 3.304 -8.841 -2.417 1.00 0.00 H new ATOM 0 HB2 PHE A 23 4.810 -10.093 -3.750 1.00 0.00 H new ATOM 0 HB3 PHE A 23 5.091 -8.416 -4.174 1.00 0.00 H new ATOM 0 HD1 PHE A 23 6.857 -7.432 -2.075 1.00 0.00 H new ATOM 0 HD2 PHE A 23 6.805 -11.241 -3.987 1.00 0.00 H new ATOM 0 HE1 PHE A 23 9.244 -7.714 -1.577 1.00 0.00 H new ATOM 0 HE2 PHE A 23 9.193 -11.525 -3.489 1.00 0.00 H new ATOM 0 HZ PHE A 23 10.418 -9.763 -2.281 1.00 0.00 H new ATOM 347 N ARG A 24 3.737 -9.610 -0.015 1.00 0.00 N ATOM 348 CA ARG A 24 3.911 -10.395 1.204 1.00 0.00 C ATOM 349 C ARG A 24 2.669 -10.310 2.086 1.00 0.00 C ATOM 350 O ARG A 24 1.937 -11.289 2.243 1.00 0.00 O ATOM 351 CB ARG A 24 5.136 -9.915 1.985 1.00 0.00 C ATOM 352 CG ARG A 24 5.721 -8.609 1.470 1.00 0.00 C ATOM 353 CD ARG A 24 6.396 -7.826 2.585 1.00 0.00 C ATOM 354 NE ARG A 24 7.781 -7.495 2.261 1.00 0.00 N ATOM 355 CZ ARG A 24 8.498 -6.595 2.926 1.00 0.00 C ATOM 356 NH1 ARG A 24 7.967 -5.948 3.955 1.00 0.00 N ATOM 357 NH2 ARG A 24 9.749 -6.344 2.564 1.00 0.00 N ATOM 0 H ARG A 24 2.847 -9.115 -0.075 1.00 0.00 H new ATOM 0 HA ARG A 24 4.063 -11.434 0.913 1.00 0.00 H new ATOM 0 HB2 ARG A 24 4.861 -9.791 3.033 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.905 -10.687 1.946 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.444 -8.818 0.681 1.00 0.00 H new ATOM 0 HG3 ARG A 24 4.930 -8.004 1.026 1.00 0.00 H new ATOM 0 HD2 ARG A 24 5.838 -6.908 2.772 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.369 -8.409 3.505 1.00 0.00 H new ATOM 0 HE ARG A 24 8.223 -7.982 1.481 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.006 -6.141 4.238 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.520 -5.258 4.464 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.161 -6.842 1.775 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.299 -5.653 3.075 1.00 0.00 H new ATOM 371 N ASP A 25 2.438 -9.135 2.663 1.00 0.00 N ATOM 372 CA ASP A 25 1.286 -8.922 3.533 1.00 0.00 C ATOM 373 C ASP A 25 -0.009 -8.915 2.728 1.00 0.00 C ATOM 374 O ASP A 25 -1.063 -9.311 3.226 1.00 0.00 O ATOM 375 CB ASP A 25 1.434 -7.604 4.291 1.00 0.00 C ATOM 376 CG ASP A 25 2.583 -7.632 5.281 1.00 0.00 C ATOM 377 OD1 ASP A 25 3.024 -8.742 5.647 1.00 0.00 O ATOM 378 OD2 ASP A 25 3.043 -6.544 5.689 1.00 0.00 O ATOM 0 H ASP A 25 3.033 -8.315 2.544 1.00 0.00 H new ATOM 0 HA ASP A 25 1.244 -9.744 4.248 1.00 0.00 H new ATOM 0 HB2 ASP A 25 1.591 -6.794 3.579 1.00 0.00 H new ATOM 0 HB3 ASP A 25 0.507 -7.387 4.821 1.00 0.00 H new ATOM 383 N LYS A 26 0.083 -8.465 1.479 1.00 0.00 N ATOM 384 CA LYS A 26 -1.075 -8.407 0.592 1.00 0.00 C ATOM 385 C LYS A 26 -1.825 -7.085 0.737 1.00 0.00 C ATOM 386 O LYS A 26 -2.590 -6.699 -0.146 1.00 0.00 O ATOM 387 CB LYS A 26 -2.022 -9.579 0.867 1.00 0.00 C ATOM 388 CG LYS A 26 -2.741 -10.081 -0.374 1.00 0.00 C ATOM 389 CD LYS A 26 -1.798 -10.842 -1.291 1.00 0.00 C ATOM 390 CE LYS A 26 -2.151 -12.319 -1.353 1.00 0.00 C ATOM 391 NZ LYS A 26 -2.271 -12.919 0.005 1.00 0.00 N ATOM 0 H LYS A 26 0.951 -8.134 1.058 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.708 -8.478 -0.432 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.454 -10.400 1.305 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.762 -9.272 1.607 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.567 -10.729 -0.081 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.173 -9.237 -0.913 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.840 -10.415 -2.293 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -0.773 -10.726 -0.938 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.091 -12.445 -1.890 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.387 -12.851 -1.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.023 -13.928 -0.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.625 -12.432 0.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.249 -12.817 0.345 1.00 0.00 H new ATOM 405 N TYR A 27 -1.603 -6.389 1.851 1.00 0.00 N ATOM 406 CA TYR A 27 -2.266 -5.112 2.086 1.00 0.00 C ATOM 407 C TYR A 27 -1.432 -3.956 1.558 1.00 0.00 C ATOM 408 O TYR A 27 -0.473 -4.154 0.815 1.00 0.00 O ATOM 409 CB TYR A 27 -2.559 -4.903 3.576 1.00 0.00 C ATOM 410 CG TYR A 27 -1.326 -4.814 4.455 1.00 0.00 C ATOM 411 CD1 TYR A 27 -0.046 -4.945 3.927 1.00 0.00 C ATOM 412 CD2 TYR A 27 -1.448 -4.589 5.822 1.00 0.00 C ATOM 413 CE1 TYR A 27 1.072 -4.857 4.735 1.00 0.00 C ATOM 414 CE2 TYR A 27 -0.333 -4.499 6.635 1.00 0.00 C ATOM 415 CZ TYR A 27 0.924 -4.633 6.086 1.00 0.00 C ATOM 416 OH TYR A 27 2.035 -4.546 6.894 1.00 0.00 O ATOM 0 H TYR A 27 -0.975 -6.686 2.598 1.00 0.00 H new ATOM 0 HA TYR A 27 -3.212 -5.136 1.546 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.140 -3.988 3.694 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.182 -5.724 3.929 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.076 -5.118 2.868 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.431 -4.483 6.256 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.058 -4.964 4.308 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.447 -4.325 7.695 1.00 0.00 H new ATOM 0 HH TYR A 27 2.555 -5.374 6.825 1.00 0.00 H new ATOM 426 N CYS A 28 -1.810 -2.751 1.951 1.00 0.00 N ATOM 427 CA CYS A 28 -1.103 -1.554 1.521 1.00 0.00 C ATOM 428 C CYS A 28 -0.447 -0.854 2.703 1.00 0.00 C ATOM 429 O CYS A 28 -1.119 -0.453 3.653 1.00 0.00 O ATOM 430 CB CYS A 28 -2.065 -0.604 0.811 1.00 0.00 C ATOM 431 SG CYS A 28 -3.014 -1.384 -0.531 1.00 0.00 S ATOM 0 H CYS A 28 -2.603 -2.575 2.568 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.318 -1.851 0.825 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.760 -0.192 1.543 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.499 0.233 0.403 1.00 0.00 H new ATOM 436 N ALA A 29 0.872 -0.709 2.635 1.00 0.00 N ATOM 437 CA ALA A 29 1.622 -0.056 3.698 1.00 0.00 C ATOM 438 C ALA A 29 2.312 1.199 3.181 1.00 0.00 C ATOM 439 O ALA A 29 2.756 1.247 2.034 1.00 0.00 O ATOM 440 CB ALA A 29 2.638 -1.017 4.294 1.00 0.00 C ATOM 0 H ALA A 29 1.442 -1.035 1.855 1.00 0.00 H new ATOM 0 HA ALA A 29 0.923 0.240 4.480 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.192 -0.515 5.088 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.121 -1.884 4.705 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.331 -1.342 3.518 1.00 0.00 H new ATOM 446 N TRP A 30 2.395 2.215 4.031 1.00 0.00 N ATOM 447 CA TRP A 30 3.029 3.471 3.651 1.00 0.00 C ATOM 448 C TRP A 30 4.306 3.216 2.861 1.00 0.00 C ATOM 449 O TRP A 30 4.974 2.199 3.046 1.00 0.00 O ATOM 450 CB TRP A 30 3.336 4.318 4.889 1.00 0.00 C ATOM 451 CG TRP A 30 2.106 4.781 5.612 1.00 0.00 C ATOM 452 CD1 TRP A 30 1.894 4.755 6.959 1.00 0.00 C ATOM 453 CD2 TRP A 30 0.922 5.338 5.029 1.00 0.00 C ATOM 454 NE1 TRP A 30 0.650 5.260 7.251 1.00 0.00 N ATOM 455 CE2 TRP A 30 0.033 5.624 6.082 1.00 0.00 C ATOM 456 CE3 TRP A 30 0.524 5.625 3.718 1.00 0.00 C ATOM 457 CZ2 TRP A 30 -1.226 6.180 5.866 1.00 0.00 C ATOM 458 CZ3 TRP A 30 -0.725 6.176 3.506 1.00 0.00 C ATOM 459 CH2 TRP A 30 -1.587 6.448 4.575 1.00 0.00 C ATOM 0 H TRP A 30 2.033 2.194 4.984 1.00 0.00 H new ATOM 0 HA TRP A 30 2.333 4.020 3.016 1.00 0.00 H new ATOM 0 HB2 TRP A 30 3.954 3.737 5.574 1.00 0.00 H new ATOM 0 HB3 TRP A 30 3.922 5.187 4.590 1.00 0.00 H new ATOM 0 HD1 TRP A 30 2.601 4.391 7.690 1.00 0.00 H new ATOM 0 HE1 TRP A 30 0.251 5.350 8.185 1.00 0.00 H new ATOM 0 HE3 TRP A 30 1.182 5.419 2.887 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -1.893 6.392 6.689 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -1.042 6.401 2.498 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -2.557 6.878 4.376 1.00 0.00 H new ATOM 470 N ASP A 31 4.635 4.148 1.975 1.00 0.00 N ATOM 471 CA ASP A 31 5.827 4.032 1.148 1.00 0.00 C ATOM 472 C ASP A 31 5.876 5.154 0.119 1.00 0.00 C ATOM 473 O ASP A 31 5.330 5.030 -0.977 1.00 0.00 O ATOM 474 CB ASP A 31 5.850 2.677 0.441 1.00 0.00 C ATOM 475 CG ASP A 31 7.141 1.920 0.677 1.00 0.00 C ATOM 476 OD1 ASP A 31 7.294 1.333 1.769 1.00 0.00 O ATOM 477 OD2 ASP A 31 7.998 1.912 -0.231 1.00 0.00 O ATOM 0 H ASP A 31 4.090 4.995 1.811 1.00 0.00 H new ATOM 0 HA ASP A 31 6.702 4.112 1.794 1.00 0.00 H new ATOM 0 HB2 ASP A 31 5.011 2.075 0.790 1.00 0.00 H new ATOM 0 HB3 ASP A 31 5.711 2.827 -0.630 1.00 0.00 H new ATOM 482 N PHE A 32 6.531 6.251 0.479 1.00 0.00 N ATOM 483 CA PHE A 32 6.648 7.396 -0.408 1.00 0.00 C ATOM 484 C PHE A 32 7.394 8.530 0.282 1.00 0.00 C ATOM 485 O PHE A 32 6.815 9.275 1.073 1.00 0.00 O ATOM 486 CB PHE A 32 5.261 7.868 -0.847 1.00 0.00 C ATOM 487 CG PHE A 32 5.294 8.893 -1.945 1.00 0.00 C ATOM 488 CD1 PHE A 32 5.988 8.650 -3.119 1.00 0.00 C ATOM 489 CD2 PHE A 32 4.627 10.100 -1.802 1.00 0.00 C ATOM 490 CE1 PHE A 32 6.017 9.592 -4.131 1.00 0.00 C ATOM 491 CE2 PHE A 32 4.653 11.045 -2.810 1.00 0.00 C ATOM 492 CZ PHE A 32 5.349 10.791 -3.976 1.00 0.00 C ATOM 0 H PHE A 32 6.990 6.369 1.382 1.00 0.00 H new ATOM 0 HA PHE A 32 7.213 7.095 -1.290 1.00 0.00 H new ATOM 0 HB2 PHE A 32 4.683 7.007 -1.182 1.00 0.00 H new ATOM 0 HB3 PHE A 32 4.740 8.287 0.014 1.00 0.00 H new ATOM 0 HD1 PHE A 32 6.512 7.714 -3.245 1.00 0.00 H new ATOM 0 HD2 PHE A 32 4.081 10.304 -0.893 1.00 0.00 H new ATOM 0 HE1 PHE A 32 6.561 9.390 -5.042 1.00 0.00 H new ATOM 0 HE2 PHE A 32 4.130 11.982 -2.686 1.00 0.00 H new ATOM 0 HZ PHE A 32 5.371 11.528 -4.765 1.00 0.00 H new ATOM 502 N THR A 33 8.682 8.647 -0.019 1.00 0.00 N ATOM 503 CA THR A 33 9.519 9.683 0.573 1.00 0.00 C ATOM 504 C THR A 33 10.114 9.206 1.893 1.00 0.00 C ATOM 505 O THR A 33 9.869 8.079 2.324 1.00 0.00 O ATOM 506 CB THR A 33 8.714 10.963 0.798 1.00 0.00 C ATOM 507 OG1 THR A 33 7.669 11.074 -0.150 1.00 0.00 O ATOM 508 CG2 THR A 33 9.554 12.216 0.704 1.00 0.00 C ATOM 0 H THR A 33 9.171 8.035 -0.672 1.00 0.00 H new ATOM 0 HA THR A 33 10.332 9.896 -0.121 1.00 0.00 H new ATOM 0 HB THR A 33 8.318 10.882 1.810 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.824 10.795 0.260 1.00 0.00 H new ATOM 0 HG21 THR A 33 8.924 13.090 0.873 1.00 0.00 H new ATOM 0 HG22 THR A 33 10.341 12.184 1.458 1.00 0.00 H new ATOM 0 HG23 THR A 33 10.004 12.279 -0.287 1.00 0.00 H new ATOM 516 N PHE A 34 10.897 10.069 2.530 1.00 0.00 N ATOM 517 CA PHE A 34 11.526 9.734 3.802 1.00 0.00 C ATOM 518 C PHE A 34 10.690 10.239 4.973 1.00 0.00 C ATOM 519 O PHE A 34 10.819 11.390 5.389 1.00 0.00 O ATOM 520 CB PHE A 34 12.934 10.330 3.868 1.00 0.00 C ATOM 521 CG PHE A 34 14.024 9.298 3.830 1.00 0.00 C ATOM 522 CD1 PHE A 34 14.054 8.269 4.757 1.00 0.00 C ATOM 523 CD2 PHE A 34 15.021 9.357 2.868 1.00 0.00 C ATOM 524 CE1 PHE A 34 15.056 7.318 4.727 1.00 0.00 C ATOM 525 CE2 PHE A 34 16.027 8.409 2.833 1.00 0.00 C ATOM 526 CZ PHE A 34 16.043 7.388 3.763 1.00 0.00 C ATOM 0 H PHE A 34 11.111 11.005 2.187 1.00 0.00 H new ATOM 0 HA PHE A 34 11.594 8.648 3.872 1.00 0.00 H new ATOM 0 HB2 PHE A 34 13.068 11.019 3.034 1.00 0.00 H new ATOM 0 HB3 PHE A 34 13.030 10.915 4.783 1.00 0.00 H new ATOM 0 HD1 PHE A 34 13.285 8.209 5.513 1.00 0.00 H new ATOM 0 HD2 PHE A 34 15.012 10.153 2.138 1.00 0.00 H new ATOM 0 HE1 PHE A 34 15.068 6.521 5.456 1.00 0.00 H new ATOM 0 HE2 PHE A 34 16.799 8.467 2.080 1.00 0.00 H new ATOM 0 HZ PHE A 34 16.826 6.645 3.737 1.00 0.00 H new ATOM 536 N SER A 35 9.832 9.372 5.500 1.00 0.00 N ATOM 537 CA SER A 35 8.974 9.734 6.624 1.00 0.00 C ATOM 538 C SER A 35 8.342 8.496 7.248 1.00 0.00 C ATOM 539 O SER A 35 9.088 7.685 7.839 1.00 0.00 O ATOM 540 CB SER A 35 7.883 10.704 6.169 1.00 0.00 C ATOM 541 OG SER A 35 7.013 11.029 7.238 1.00 0.00 O ATOM 542 OXT SER A 35 7.107 8.345 7.142 1.00 0.00 O ATOM 0 H SER A 35 9.712 8.415 5.168 1.00 0.00 H new ATOM 0 HA SER A 35 9.593 10.222 7.377 1.00 0.00 H new ATOM 0 HB2 SER A 35 8.340 11.613 5.778 1.00 0.00 H new ATOM 0 HB3 SER A 35 7.312 10.259 5.354 1.00 0.00 H new ATOM 0 HG SER A 35 6.477 10.243 7.474 1.00 0.00 H new TER 548 SER A 35