USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 287 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ -107:sc= 0.0665 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= -0.003 USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=-0.0052) USER MOD Single : A 14 SER OG : rot 87:sc= 1.03 USER MOD Single : A 16 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.154) USER MOD Single : A 17 SER OG : rot -9:sc= 0.615! USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0.0567 USER MOD Single : A 25 ASN : amide:sc= -0.223 X(o=-0.22,f=-0.37) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -0.16 X(o=-0.16,f=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 65:sc= 0.362 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -0.701 5.533 4.301 1.00 0.00 N ATOM 2 CA ALA A 1 -0.310 4.229 3.782 1.00 0.00 C ATOM 3 C ALA A 1 -1.180 3.827 2.596 1.00 0.00 C ATOM 4 O ALA A 1 -2.318 4.277 2.468 1.00 0.00 O ATOM 5 CB ALA A 1 -0.392 3.177 4.879 1.00 0.00 C ATOM 0 H1 ALA A 1 0.016 6.240 4.040 1.00 0.00 H new ATOM 0 H2 ALA A 1 -1.620 5.806 3.897 1.00 0.00 H new ATOM 0 H3 ALA A 1 -0.779 5.485 5.337 1.00 0.00 H new ATOM 0 HA ALA A 1 0.721 4.298 3.436 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -0.097 2.208 4.477 1.00 0.00 H new ATOM 0 HB2 ALA A 1 0.277 3.450 5.695 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -1.415 3.119 5.252 1.00 0.00 H new ATOM 11 N ALA A 2 -0.637 2.978 1.730 1.00 0.00 N ATOM 12 CA ALA A 2 -1.365 2.515 0.555 1.00 0.00 C ATOM 13 C ALA A 2 -2.570 1.669 0.953 1.00 0.00 C ATOM 14 O ALA A 2 -2.864 1.509 2.138 1.00 0.00 O ATOM 15 CB ALA A 2 -0.442 1.723 -0.360 1.00 0.00 C ATOM 0 H ALA A 2 0.305 2.597 1.820 1.00 0.00 H new ATOM 0 HA ALA A 2 -1.730 3.390 0.017 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -0.999 1.384 -1.233 1.00 0.00 H new ATOM 0 HB2 ALA A 2 0.384 2.357 -0.681 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -0.049 0.860 0.178 1.00 0.00 H new ATOM 21 N CYS A 3 -3.264 1.130 -0.043 1.00 0.00 N ATOM 22 CA CYS A 3 -4.438 0.302 0.202 1.00 0.00 C ATOM 23 C CYS A 3 -4.264 -1.084 -0.413 1.00 0.00 C ATOM 24 O CYS A 3 -3.972 -1.215 -1.601 1.00 0.00 O ATOM 25 CB CYS A 3 -5.689 0.972 -0.368 1.00 0.00 C ATOM 26 SG CYS A 3 -7.181 -0.073 -0.318 1.00 0.00 S ATOM 0 H CYS A 3 -3.033 1.252 -1.029 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.554 0.190 1.280 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.882 1.889 0.188 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.495 1.260 -1.401 1.00 0.00 H new ATOM 31 N SER A 4 -4.447 -2.116 0.405 1.00 0.00 N ATOM 32 CA SER A 4 -4.307 -3.492 -0.056 1.00 0.00 C ATOM 33 C SER A 4 -4.568 -4.475 1.080 1.00 0.00 C ATOM 34 O SER A 4 -4.931 -4.079 2.188 1.00 0.00 O ATOM 35 CB SER A 4 -2.908 -3.719 -0.632 1.00 0.00 C ATOM 36 OG SER A 4 -1.935 -2.981 0.086 1.00 0.00 O ATOM 0 H SER A 4 -4.693 -2.025 1.391 1.00 0.00 H new ATOM 0 HA SER A 4 -5.046 -3.664 -0.838 1.00 0.00 H new ATOM 0 HB2 SER A 4 -2.664 -4.781 -0.595 1.00 0.00 H new ATOM 0 HB3 SER A 4 -2.891 -3.424 -1.681 1.00 0.00 H new ATOM 0 HG SER A 4 -1.049 -3.144 -0.301 1.00 0.00 H new ATOM 42 N ASP A 5 -4.379 -5.760 0.798 1.00 0.00 N ATOM 43 CA ASP A 5 -4.592 -6.802 1.795 1.00 0.00 C ATOM 44 C ASP A 5 -3.291 -7.134 2.520 1.00 0.00 C ATOM 45 O ASP A 5 -2.256 -7.352 1.890 1.00 0.00 O ATOM 46 CB ASP A 5 -5.159 -8.060 1.137 1.00 0.00 C ATOM 47 CG ASP A 5 -6.234 -7.745 0.116 1.00 0.00 C ATOM 48 OD1 ASP A 5 -5.881 -7.346 -1.014 1.00 0.00 O ATOM 49 OD2 ASP A 5 -7.429 -7.896 0.446 1.00 0.00 O ATOM 0 H ASP A 5 -4.078 -6.105 -0.114 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.310 -6.430 2.526 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.351 -8.608 0.652 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.572 -8.714 1.905 1.00 0.00 H new ATOM 54 N ARG A 6 -3.352 -7.169 3.847 1.00 0.00 N ATOM 55 CA ARG A 6 -2.179 -7.472 4.658 1.00 0.00 C ATOM 56 C ARG A 6 -2.383 -8.760 5.450 1.00 0.00 C ATOM 57 O ARG A 6 -1.421 -9.435 5.815 1.00 0.00 O ATOM 58 CB ARG A 6 -1.880 -6.315 5.614 1.00 0.00 C ATOM 59 CG ARG A 6 -3.121 -5.564 6.067 1.00 0.00 C ATOM 60 CD ARG A 6 -3.478 -4.445 5.101 1.00 0.00 C ATOM 61 NE ARG A 6 -2.752 -3.213 5.398 1.00 0.00 N ATOM 62 CZ ARG A 6 -2.559 -2.242 4.513 1.00 0.00 C ATOM 63 NH1 ARG A 6 -3.035 -2.359 3.281 1.00 0.00 N ATOM 64 NH2 ARG A 6 -1.888 -1.150 4.859 1.00 0.00 N ATOM 0 H ARG A 6 -4.201 -6.991 4.383 1.00 0.00 H new ATOM 0 HA ARG A 6 -1.331 -7.609 3.987 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -1.361 -6.703 6.490 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -1.201 -5.617 5.125 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -3.958 -6.257 6.148 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -2.954 -5.149 7.061 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -3.254 -4.761 4.082 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.550 -4.254 5.148 1.00 0.00 H new ATOM 0 HE ARG A 6 -2.372 -3.092 6.337 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -3.551 -3.196 3.011 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -2.885 -1.612 2.603 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.520 -1.056 5.806 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.740 -0.405 4.178 1.00 0.00 H new ATOM 78 N ALA A 7 -3.642 -9.094 5.713 1.00 0.00 N ATOM 79 CA ALA A 7 -3.973 -10.301 6.460 1.00 0.00 C ATOM 80 C ALA A 7 -3.299 -11.526 5.850 1.00 0.00 C ATOM 81 O ALA A 7 -2.683 -11.443 4.787 1.00 0.00 O ATOM 82 CB ALA A 7 -5.481 -10.496 6.508 1.00 0.00 C ATOM 0 H ALA A 7 -4.450 -8.545 5.420 1.00 0.00 H new ATOM 0 HA ALA A 7 -3.601 -10.182 7.477 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.713 -11.401 7.069 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.943 -9.638 6.996 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.868 -10.589 5.493 1.00 0.00 H new ATOM 88 N HIS A 8 -3.419 -12.662 6.530 1.00 0.00 N ATOM 89 CA HIS A 8 -2.821 -13.904 6.055 1.00 0.00 C ATOM 90 C HIS A 8 -3.253 -14.202 4.622 1.00 0.00 C ATOM 91 O HIS A 8 -2.541 -14.872 3.875 1.00 0.00 O ATOM 92 CB HIS A 8 -3.212 -15.065 6.969 1.00 0.00 C ATOM 93 CG HIS A 8 -2.250 -15.291 8.095 1.00 0.00 C ATOM 94 ND1 HIS A 8 -1.575 -16.478 8.282 1.00 0.00 N ATOM 95 CD2 HIS A 8 -1.851 -14.471 9.096 1.00 0.00 C ATOM 96 CE1 HIS A 8 -0.803 -16.380 9.350 1.00 0.00 C ATOM 97 NE2 HIS A 8 -0.952 -15.172 9.862 1.00 0.00 N ATOM 0 H HIS A 8 -3.925 -12.748 7.412 1.00 0.00 H new ATOM 0 HA HIS A 8 -1.738 -13.786 6.072 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -4.203 -14.874 7.381 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -3.284 -15.976 6.375 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -2.179 -13.455 9.261 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -0.160 -17.156 9.738 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -0.477 -14.817 10.692 1.00 0.00 H new ATOM 105 N GLY A 9 -4.425 -13.699 4.246 1.00 0.00 N ATOM 106 CA GLY A 9 -4.932 -13.923 2.904 1.00 0.00 C ATOM 107 C GLY A 9 -6.311 -14.551 2.903 1.00 0.00 C ATOM 108 O GLY A 9 -7.286 -13.923 2.488 1.00 0.00 O ATOM 0 H GLY A 9 -5.032 -13.141 4.846 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.968 -12.974 2.369 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.242 -14.569 2.361 1.00 0.00 H new ATOM 112 N HIS A 10 -6.395 -15.794 3.367 1.00 0.00 N ATOM 113 CA HIS A 10 -7.667 -16.507 3.416 1.00 0.00 C ATOM 114 C HIS A 10 -8.586 -15.905 4.475 1.00 0.00 C ATOM 115 O HIS A 10 -9.786 -16.183 4.499 1.00 0.00 O ATOM 116 CB HIS A 10 -7.432 -17.989 3.710 1.00 0.00 C ATOM 117 CG HIS A 10 -6.956 -18.767 2.523 1.00 0.00 C ATOM 118 ND1 HIS A 10 -5.690 -18.632 1.993 1.00 0.00 N ATOM 119 CD2 HIS A 10 -7.583 -19.695 1.762 1.00 0.00 C ATOM 120 CE1 HIS A 10 -5.559 -19.441 0.957 1.00 0.00 C ATOM 121 NE2 HIS A 10 -6.694 -20.098 0.796 1.00 0.00 N ATOM 0 H HIS A 10 -5.598 -16.328 3.714 1.00 0.00 H new ATOM 0 HA HIS A 10 -8.150 -16.409 2.444 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -6.699 -18.080 4.511 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -8.360 -18.430 4.075 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -8.594 -20.052 1.891 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -4.675 -19.547 0.346 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -6.880 -20.792 0.072 1.00 0.00 H new ATOM 129 N ILE A 11 -8.016 -15.082 5.348 1.00 0.00 N ATOM 130 CA ILE A 11 -8.785 -14.441 6.408 1.00 0.00 C ATOM 131 C ILE A 11 -9.787 -13.444 5.835 1.00 0.00 C ATOM 132 O ILE A 11 -10.927 -13.361 6.291 1.00 0.00 O ATOM 133 CB ILE A 11 -7.868 -13.713 7.408 1.00 0.00 C ATOM 134 CG1 ILE A 11 -6.928 -14.710 8.090 1.00 0.00 C ATOM 135 CG2 ILE A 11 -8.698 -12.967 8.441 1.00 0.00 C ATOM 136 CD1 ILE A 11 -7.448 -15.220 9.416 1.00 0.00 C ATOM 0 H ILE A 11 -7.024 -14.843 5.343 1.00 0.00 H new ATOM 0 HA ILE A 11 -9.322 -15.233 6.930 1.00 0.00 H new ATOM 0 HB ILE A 11 -7.264 -12.987 6.863 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.764 -15.557 7.423 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -5.960 -14.235 8.247 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.036 -12.457 9.141 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -9.330 -12.234 7.940 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -9.325 -13.674 8.984 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -6.731 -15.922 9.842 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.586 -14.382 10.099 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -8.402 -15.724 9.263 1.00 0.00 H new ATOM 148 N CYS A 12 -9.353 -12.690 4.830 1.00 0.00 N ATOM 149 CA CYS A 12 -10.211 -11.699 4.192 1.00 0.00 C ATOM 150 C CYS A 12 -11.340 -12.373 3.419 1.00 0.00 C ATOM 151 O CYS A 12 -12.503 -11.989 3.538 1.00 0.00 O ATOM 152 CB CYS A 12 -9.391 -10.814 3.251 1.00 0.00 C ATOM 153 SG CYS A 12 -7.813 -10.240 3.957 1.00 0.00 S ATOM 0 H CYS A 12 -8.412 -12.747 4.440 1.00 0.00 H new ATOM 0 HA CYS A 12 -10.650 -11.079 4.973 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -9.187 -11.368 2.335 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -9.989 -9.946 2.972 1.00 0.00 H new ATOM 158 N GLU A 13 -10.988 -13.381 2.627 1.00 0.00 N ATOM 159 CA GLU A 13 -11.972 -14.109 1.834 1.00 0.00 C ATOM 160 C GLU A 13 -12.906 -14.914 2.732 1.00 0.00 C ATOM 161 O GLU A 13 -14.120 -14.927 2.530 1.00 0.00 O ATOM 162 CB GLU A 13 -11.272 -15.040 0.842 1.00 0.00 C ATOM 163 CG GLU A 13 -12.044 -15.242 -0.452 1.00 0.00 C ATOM 164 CD GLU A 13 -12.425 -16.691 -0.683 1.00 0.00 C ATOM 165 OE1 GLU A 13 -12.674 -17.404 0.311 1.00 0.00 O ATOM 166 OE2 GLU A 13 -12.474 -17.112 -1.858 1.00 0.00 O ATOM 0 H GLU A 13 -10.029 -13.712 2.517 1.00 0.00 H new ATOM 0 HA GLU A 13 -12.566 -13.381 1.281 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -10.288 -14.634 0.608 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -11.113 -16.009 1.316 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -12.947 -14.632 -0.431 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -11.441 -14.891 -1.289 1.00 0.00 H new ATOM 173 N SER A 14 -12.330 -15.586 3.724 1.00 0.00 N ATOM 174 CA SER A 14 -13.110 -16.398 4.651 1.00 0.00 C ATOM 175 C SER A 14 -14.219 -15.573 5.296 1.00 0.00 C ATOM 176 O SER A 14 -15.333 -16.057 5.495 1.00 0.00 O ATOM 177 CB SER A 14 -12.203 -16.988 5.733 1.00 0.00 C ATOM 178 OG SER A 14 -11.465 -18.090 5.234 1.00 0.00 O ATOM 0 H SER A 14 -11.326 -15.584 3.906 1.00 0.00 H new ATOM 0 HA SER A 14 -13.567 -17.211 4.087 1.00 0.00 H new ATOM 0 HB2 SER A 14 -11.518 -16.222 6.095 1.00 0.00 H new ATOM 0 HB3 SER A 14 -12.806 -17.305 6.584 1.00 0.00 H new ATOM 0 HG SER A 14 -10.640 -17.768 4.815 1.00 0.00 H new ATOM 184 N PHE A 15 -13.905 -14.323 5.620 1.00 0.00 N ATOM 185 CA PHE A 15 -14.874 -13.429 6.244 1.00 0.00 C ATOM 186 C PHE A 15 -14.995 -12.126 5.460 1.00 0.00 C ATOM 187 O PHE A 15 -15.006 -11.038 6.037 1.00 0.00 O ATOM 188 CB PHE A 15 -14.469 -13.132 7.689 1.00 0.00 C ATOM 189 CG PHE A 15 -14.227 -14.366 8.510 1.00 0.00 C ATOM 190 CD1 PHE A 15 -15.290 -15.095 9.019 1.00 0.00 C ATOM 191 CD2 PHE A 15 -12.937 -14.798 8.772 1.00 0.00 C ATOM 192 CE1 PHE A 15 -15.070 -16.231 9.775 1.00 0.00 C ATOM 193 CE2 PHE A 15 -12.711 -15.933 9.527 1.00 0.00 C ATOM 194 CZ PHE A 15 -13.779 -16.651 10.029 1.00 0.00 C ATOM 0 H PHE A 15 -12.988 -13.906 5.461 1.00 0.00 H new ATOM 0 HA PHE A 15 -15.844 -13.926 6.241 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -13.564 -12.524 7.687 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -15.251 -12.538 8.162 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -16.302 -14.772 8.823 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -12.098 -14.241 8.382 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -15.907 -16.790 10.167 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -11.700 -16.258 9.724 1.00 0.00 H new ATOM 0 HZ PHE A 15 -13.605 -17.539 10.619 1.00 0.00 H new ATOM 204 N LYS A 16 -15.085 -12.243 4.139 1.00 0.00 N ATOM 205 CA LYS A 16 -15.206 -11.076 3.273 1.00 0.00 C ATOM 206 C LYS A 16 -16.587 -10.443 3.403 1.00 0.00 C ATOM 207 O LYS A 16 -16.735 -9.226 3.293 1.00 0.00 O ATOM 208 CB LYS A 16 -14.948 -11.468 1.816 1.00 0.00 C ATOM 209 CG LYS A 16 -15.809 -12.624 1.336 1.00 0.00 C ATOM 210 CD LYS A 16 -16.583 -12.258 0.081 1.00 0.00 C ATOM 211 CE LYS A 16 -17.975 -11.743 0.415 1.00 0.00 C ATOM 212 NZ LYS A 16 -18.047 -10.257 0.352 1.00 0.00 N ATOM 0 H LYS A 16 -15.076 -13.135 3.645 1.00 0.00 H new ATOM 0 HA LYS A 16 -14.460 -10.345 3.584 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -15.128 -10.603 1.178 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -13.898 -11.736 1.701 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -15.178 -13.490 1.136 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -16.506 -12.912 2.123 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -16.036 -11.497 -0.476 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -16.663 -13.131 -0.566 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -18.697 -12.171 -0.280 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -18.256 -12.078 1.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -18.932 -9.933 0.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -17.237 -9.848 0.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -18.023 -9.950 -0.641 1.00 0.00 H new ATOM 226 N SER A 17 -17.596 -11.276 3.641 1.00 0.00 N ATOM 227 CA SER A 17 -18.965 -10.797 3.784 1.00 0.00 C ATOM 228 C SER A 17 -19.166 -10.120 5.136 1.00 0.00 C ATOM 229 O SER A 17 -20.203 -9.507 5.390 1.00 0.00 O ATOM 230 CB SER A 17 -19.952 -11.956 3.630 1.00 0.00 C ATOM 231 OG SER A 17 -21.256 -11.572 4.029 1.00 0.00 O ATOM 0 H SER A 17 -17.490 -12.286 3.739 1.00 0.00 H new ATOM 0 HA SER A 17 -19.150 -10.064 2.999 1.00 0.00 H new ATOM 0 HB2 SER A 17 -19.969 -12.288 2.592 1.00 0.00 H new ATOM 0 HB3 SER A 17 -19.619 -12.803 4.230 1.00 0.00 H new ATOM 0 HG SER A 17 -21.221 -10.690 4.455 1.00 0.00 H new ATOM 237 N PHE A 18 -18.165 -10.236 6.003 1.00 0.00 N ATOM 238 CA PHE A 18 -18.230 -9.637 7.331 1.00 0.00 C ATOM 239 C PHE A 18 -17.460 -8.320 7.372 1.00 0.00 C ATOM 240 O PHE A 18 -17.202 -7.772 8.443 1.00 0.00 O ATOM 241 CB PHE A 18 -17.668 -10.602 8.377 1.00 0.00 C ATOM 242 CG PHE A 18 -18.364 -11.932 8.401 1.00 0.00 C ATOM 243 CD1 PHE A 18 -18.069 -12.901 7.456 1.00 0.00 C ATOM 244 CD2 PHE A 18 -19.315 -12.214 9.369 1.00 0.00 C ATOM 245 CE1 PHE A 18 -18.708 -14.127 7.475 1.00 0.00 C ATOM 246 CE2 PHE A 18 -19.956 -13.438 9.394 1.00 0.00 C ATOM 247 CZ PHE A 18 -19.654 -14.395 8.445 1.00 0.00 C ATOM 0 H PHE A 18 -17.299 -10.739 5.810 1.00 0.00 H new ATOM 0 HA PHE A 18 -19.276 -9.433 7.560 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -16.607 -10.760 8.181 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -17.746 -10.143 9.362 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -17.331 -12.696 6.695 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -19.558 -11.469 10.112 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -18.468 -14.874 6.733 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -20.693 -13.646 10.155 1.00 0.00 H new ATOM 0 HZ PHE A 18 -20.156 -15.351 8.461 1.00 0.00 H new ATOM 257 N CYS A 19 -17.096 -7.818 6.197 1.00 0.00 N ATOM 258 CA CYS A 19 -16.356 -6.566 6.096 1.00 0.00 C ATOM 259 C CYS A 19 -17.198 -5.394 6.592 1.00 0.00 C ATOM 260 O CYS A 19 -16.668 -4.341 6.948 1.00 0.00 O ATOM 261 CB CYS A 19 -15.923 -6.321 4.649 1.00 0.00 C ATOM 262 SG CYS A 19 -14.288 -7.010 4.235 1.00 0.00 S ATOM 0 H CYS A 19 -17.302 -8.259 5.301 1.00 0.00 H new ATOM 0 HA CYS A 19 -15.470 -6.645 6.725 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -16.667 -6.753 3.980 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -15.911 -5.247 4.461 1.00 0.00 H new ATOM 267 N LYS A 20 -18.512 -5.585 6.613 1.00 0.00 N ATOM 268 CA LYS A 20 -19.429 -4.546 7.067 1.00 0.00 C ATOM 269 C LYS A 20 -19.951 -4.854 8.467 1.00 0.00 C ATOM 270 O LYS A 20 -21.024 -4.393 8.856 1.00 0.00 O ATOM 271 CB LYS A 20 -20.602 -4.411 6.093 1.00 0.00 C ATOM 272 CG LYS A 20 -21.410 -5.687 5.933 1.00 0.00 C ATOM 273 CD LYS A 20 -21.906 -5.857 4.507 1.00 0.00 C ATOM 274 CE LYS A 20 -20.893 -6.599 3.648 1.00 0.00 C ATOM 275 NZ LYS A 20 -20.499 -5.809 2.449 1.00 0.00 N ATOM 0 H LYS A 20 -18.967 -6.450 6.321 1.00 0.00 H new ATOM 0 HA LYS A 20 -18.882 -3.604 7.101 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -21.261 -3.615 6.439 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -20.221 -4.108 5.118 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -20.797 -6.544 6.211 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -22.260 -5.669 6.615 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -22.850 -6.403 4.512 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -22.106 -4.878 4.071 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -20.007 -6.823 4.243 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -21.314 -7.553 3.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -19.808 -6.348 1.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -21.340 -5.617 1.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -20.073 -4.909 2.751 1.00 0.00 H new ATOM 289 N ASP A 21 -19.184 -5.635 9.220 1.00 0.00 N ATOM 290 CA ASP A 21 -19.568 -6.003 10.578 1.00 0.00 C ATOM 291 C ASP A 21 -19.247 -4.877 11.557 1.00 0.00 C ATOM 292 O ASP A 21 -18.208 -4.226 11.451 1.00 0.00 O ATOM 293 CB ASP A 21 -18.852 -7.285 11.004 1.00 0.00 C ATOM 294 CG ASP A 21 -19.592 -8.534 10.568 1.00 0.00 C ATOM 295 OD1 ASP A 21 -20.169 -8.526 9.460 1.00 0.00 O ATOM 296 OD2 ASP A 21 -19.594 -9.520 11.334 1.00 0.00 O ATOM 0 H ASP A 21 -18.293 -6.025 8.913 1.00 0.00 H new ATOM 0 HA ASP A 21 -20.644 -6.176 10.591 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -17.848 -7.295 10.580 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -18.741 -7.292 12.088 1.00 0.00 H new ATOM 301 N SER A 22 -20.147 -4.654 12.509 1.00 0.00 N ATOM 302 CA SER A 22 -19.963 -3.603 13.504 1.00 0.00 C ATOM 303 C SER A 22 -19.020 -4.064 14.611 1.00 0.00 C ATOM 304 O SER A 22 -18.443 -3.248 15.330 1.00 0.00 O ATOM 305 CB SER A 22 -21.311 -3.196 14.103 1.00 0.00 C ATOM 306 OG SER A 22 -22.161 -4.320 14.255 1.00 0.00 O ATOM 0 H SER A 22 -21.011 -5.187 12.613 1.00 0.00 H new ATOM 0 HA SER A 22 -19.519 -2.740 13.008 1.00 0.00 H new ATOM 0 HB2 SER A 22 -21.154 -2.721 15.071 1.00 0.00 H new ATOM 0 HB3 SER A 22 -21.790 -2.458 13.460 1.00 0.00 H new ATOM 0 HG SER A 22 -23.015 -4.034 14.641 1.00 0.00 H new ATOM 312 N GLY A 23 -18.868 -5.378 14.743 1.00 0.00 N ATOM 313 CA GLY A 23 -17.995 -5.926 15.764 1.00 0.00 C ATOM 314 C GLY A 23 -16.531 -5.853 15.375 1.00 0.00 C ATOM 315 O GLY A 23 -16.193 -5.372 14.294 1.00 0.00 O ATOM 0 H GLY A 23 -19.334 -6.073 14.160 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -18.147 -5.384 16.697 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -18.267 -6.965 15.951 1.00 0.00 H new ATOM 319 N ARG A 24 -15.661 -6.329 16.260 1.00 0.00 N ATOM 320 CA ARG A 24 -14.226 -6.313 16.005 1.00 0.00 C ATOM 321 C ARG A 24 -13.899 -7.024 14.695 1.00 0.00 C ATOM 322 O ARG A 24 -13.021 -6.595 13.947 1.00 0.00 O ATOM 323 CB ARG A 24 -13.474 -6.977 17.159 1.00 0.00 C ATOM 324 CG ARG A 24 -13.886 -6.466 18.530 1.00 0.00 C ATOM 325 CD ARG A 24 -12.677 -6.205 19.414 1.00 0.00 C ATOM 326 NE ARG A 24 -12.933 -6.557 20.809 1.00 0.00 N ATOM 327 CZ ARG A 24 -13.014 -7.808 21.248 1.00 0.00 C ATOM 328 NH1 ARG A 24 -12.859 -8.821 20.406 1.00 0.00 N ATOM 329 NH2 ARG A 24 -13.249 -8.048 22.531 1.00 0.00 N ATOM 0 H ARG A 24 -15.925 -6.730 17.160 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.908 -5.273 15.924 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -13.639 -8.054 17.117 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -12.405 -6.813 17.026 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.462 -5.547 18.419 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -14.539 -7.195 19.010 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.827 -6.780 19.045 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -12.402 -5.152 19.350 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.056 -5.801 21.482 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.677 -8.640 19.419 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -12.922 -9.781 20.746 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.368 -7.272 23.182 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -13.311 -9.009 22.867 1.00 0.00 H new ATOM 343 N ASN A 25 -14.611 -8.113 14.424 1.00 0.00 N ATOM 344 CA ASN A 25 -14.395 -8.884 13.205 1.00 0.00 C ATOM 345 C ASN A 25 -14.436 -7.980 11.976 1.00 0.00 C ATOM 346 O ASN A 25 -13.602 -8.096 11.079 1.00 0.00 O ATOM 347 CB ASN A 25 -15.451 -9.983 13.079 1.00 0.00 C ATOM 348 CG ASN A 25 -15.678 -10.720 14.385 1.00 0.00 C ATOM 349 OD1 ASN A 25 -14.734 -11.000 15.124 1.00 0.00 O ATOM 350 ND2 ASN A 25 -16.934 -11.038 14.674 1.00 0.00 N ATOM 0 H ASN A 25 -15.342 -8.481 15.032 1.00 0.00 H new ATOM 0 HA ASN A 25 -13.408 -9.343 13.264 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -16.391 -9.543 12.745 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -15.142 -10.694 12.313 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -17.148 -11.535 15.539 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -17.685 -10.786 14.031 1.00 0.00 H new ATOM 357 N GLY A 26 -15.413 -7.079 11.942 1.00 0.00 N ATOM 358 CA GLY A 26 -15.545 -6.169 10.820 1.00 0.00 C ATOM 359 C GLY A 26 -14.420 -5.154 10.761 1.00 0.00 C ATOM 360 O GLY A 26 -13.828 -4.933 9.705 1.00 0.00 O ATOM 0 H GLY A 26 -16.116 -6.963 12.672 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -15.563 -6.741 9.892 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -16.499 -5.646 10.891 1.00 0.00 H new ATOM 364 N VAL A 27 -14.124 -4.534 11.899 1.00 0.00 N ATOM 365 CA VAL A 27 -13.063 -3.537 11.973 1.00 0.00 C ATOM 366 C VAL A 27 -11.724 -4.126 11.546 1.00 0.00 C ATOM 367 O VAL A 27 -10.996 -3.530 10.752 1.00 0.00 O ATOM 368 CB VAL A 27 -12.929 -2.965 13.397 1.00 0.00 C ATOM 369 CG1 VAL A 27 -11.953 -1.799 13.415 1.00 0.00 C ATOM 370 CG2 VAL A 27 -14.289 -2.540 13.931 1.00 0.00 C ATOM 0 H VAL A 27 -14.604 -4.705 12.782 1.00 0.00 H new ATOM 0 HA VAL A 27 -13.337 -2.733 11.290 1.00 0.00 H new ATOM 0 HB VAL A 27 -12.536 -3.747 14.048 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -11.872 -1.408 14.429 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -10.974 -2.139 13.077 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -12.313 -1.013 12.751 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -14.175 -2.138 14.938 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -14.712 -1.774 13.281 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -14.955 -3.402 13.957 1.00 0.00 H new ATOM 380 N LYS A 28 -11.405 -5.302 12.077 1.00 0.00 N ATOM 381 CA LYS A 28 -10.154 -5.975 11.750 1.00 0.00 C ATOM 382 C LYS A 28 -10.112 -6.358 10.274 1.00 0.00 C ATOM 383 O LYS A 28 -9.039 -6.444 9.674 1.00 0.00 O ATOM 384 CB LYS A 28 -9.981 -7.224 12.617 1.00 0.00 C ATOM 385 CG LYS A 28 -9.792 -6.918 14.093 1.00 0.00 C ATOM 386 CD LYS A 28 -8.491 -6.177 14.347 1.00 0.00 C ATOM 387 CE LYS A 28 -8.304 -5.868 15.825 1.00 0.00 C ATOM 388 NZ LYS A 28 -6.886 -5.548 16.150 1.00 0.00 N ATOM 0 H LYS A 28 -11.996 -5.809 12.736 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.335 -5.284 11.952 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -10.855 -7.864 12.496 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.120 -7.789 12.258 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.629 -6.319 14.451 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -9.799 -7.848 14.662 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -7.654 -6.777 13.991 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -8.483 -5.248 13.776 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -8.939 -5.027 16.103 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -8.629 -6.723 16.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -6.800 -5.343 17.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -6.283 -6.360 15.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -6.583 -4.717 15.603 1.00 0.00 H new ATOM 402 N LEU A 29 -11.285 -6.586 9.693 1.00 0.00 N ATOM 403 CA LEU A 29 -11.382 -6.959 8.286 1.00 0.00 C ATOM 404 C LEU A 29 -11.027 -5.781 7.385 1.00 0.00 C ATOM 405 O LEU A 29 -10.251 -5.922 6.439 1.00 0.00 O ATOM 406 CB LEU A 29 -12.794 -7.453 7.966 1.00 0.00 C ATOM 407 CG LEU A 29 -13.073 -8.927 8.263 1.00 0.00 C ATOM 408 CD1 LEU A 29 -14.567 -9.205 8.228 1.00 0.00 C ATOM 409 CD2 LEU A 29 -12.339 -9.819 7.272 1.00 0.00 C ATOM 0 H LEU A 29 -12.182 -6.519 10.174 1.00 0.00 H new ATOM 0 HA LEU A 29 -10.671 -7.763 8.098 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -13.505 -6.849 8.529 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -12.990 -7.273 6.909 1.00 0.00 H new ATOM 0 HG LEU A 29 -12.706 -9.152 9.264 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -14.746 -10.259 8.442 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -15.069 -8.593 8.977 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -14.959 -8.963 7.240 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -12.549 -10.864 7.498 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -12.675 -9.592 6.260 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -11.266 -9.640 7.347 1.00 0.00 H new ATOM 421 N ARG A 30 -11.598 -4.619 7.685 1.00 0.00 N ATOM 422 CA ARG A 30 -11.340 -3.416 6.903 1.00 0.00 C ATOM 423 C ARG A 30 -9.907 -2.933 7.104 1.00 0.00 C ATOM 424 O ARG A 30 -9.402 -2.117 6.333 1.00 0.00 O ATOM 425 CB ARG A 30 -12.322 -2.309 7.292 1.00 0.00 C ATOM 426 CG ARG A 30 -13.771 -2.642 6.976 1.00 0.00 C ATOM 427 CD ARG A 30 -14.518 -1.429 6.445 1.00 0.00 C ATOM 428 NE ARG A 30 -15.532 -0.956 7.383 1.00 0.00 N ATOM 429 CZ ARG A 30 -16.553 -0.180 7.033 1.00 0.00 C ATOM 430 NH1 ARG A 30 -16.693 0.207 5.773 1.00 0.00 N ATOM 431 NH2 ARG A 30 -17.435 0.209 7.945 1.00 0.00 N ATOM 0 H ARG A 30 -12.242 -4.485 8.464 1.00 0.00 H new ATOM 0 HA ARG A 30 -11.478 -3.661 5.850 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -12.228 -2.110 8.360 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -12.047 -1.392 6.772 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -13.809 -3.445 6.240 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -14.265 -3.010 7.875 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -13.809 -0.626 6.243 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -14.992 -1.682 5.496 1.00 0.00 H new ATOM 0 HE ARG A 30 -15.453 -1.236 8.360 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -16.017 -0.091 5.070 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -17.477 0.802 5.506 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -17.330 -0.087 8.915 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -18.218 0.804 7.676 1.00 0.00 H new ATOM 445 N ALA A 31 -9.257 -3.443 8.145 1.00 0.00 N ATOM 446 CA ALA A 31 -7.882 -3.065 8.447 1.00 0.00 C ATOM 447 C ALA A 31 -6.893 -4.038 7.814 1.00 0.00 C ATOM 448 O ALA A 31 -5.992 -3.634 7.081 1.00 0.00 O ATOM 449 CB ALA A 31 -7.671 -2.999 9.952 1.00 0.00 C ATOM 0 H ALA A 31 -9.661 -4.119 8.793 1.00 0.00 H new ATOM 0 HA ALA A 31 -7.702 -2.077 8.022 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -6.640 -2.716 10.163 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -8.346 -2.259 10.382 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -7.876 -3.975 10.391 1.00 0.00 H new ATOM 455 N ASN A 32 -7.069 -5.324 8.103 1.00 0.00 N ATOM 456 CA ASN A 32 -6.191 -6.355 7.563 1.00 0.00 C ATOM 457 C ASN A 32 -6.548 -6.669 6.113 1.00 0.00 C ATOM 458 O ASN A 32 -5.802 -7.354 5.412 1.00 0.00 O ATOM 459 CB ASN A 32 -6.283 -7.627 8.409 1.00 0.00 C ATOM 460 CG ASN A 32 -5.887 -7.390 9.853 1.00 0.00 C ATOM 461 OD1 ASN A 32 -4.790 -6.908 10.137 1.00 0.00 O ATOM 462 ND2 ASN A 32 -6.781 -7.728 10.775 1.00 0.00 N ATOM 0 H ASN A 32 -7.811 -5.676 8.708 1.00 0.00 H new ATOM 0 HA ASN A 32 -5.168 -5.979 7.594 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -7.302 -8.011 8.373 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -5.638 -8.393 7.979 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -6.571 -7.591 11.764 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -7.678 -8.124 10.494 1.00 0.00 H new ATOM 469 N CYS A 33 -7.694 -6.164 5.669 1.00 0.00 N ATOM 470 CA CYS A 33 -8.151 -6.389 4.303 1.00 0.00 C ATOM 471 C CYS A 33 -8.801 -5.131 3.733 1.00 0.00 C ATOM 472 O CYS A 33 -9.976 -5.138 3.365 1.00 0.00 O ATOM 473 CB CYS A 33 -9.143 -7.553 4.261 1.00 0.00 C ATOM 474 SG CYS A 33 -8.708 -8.941 5.357 1.00 0.00 S ATOM 0 H CYS A 33 -8.324 -5.596 6.236 1.00 0.00 H new ATOM 0 HA CYS A 33 -7.283 -6.637 3.692 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -10.131 -7.184 4.535 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -9.212 -7.920 3.237 1.00 0.00 H new ATOM 479 N LYS A 34 -8.029 -4.053 3.663 1.00 0.00 N ATOM 480 CA LYS A 34 -8.526 -2.787 3.136 1.00 0.00 C ATOM 481 C LYS A 34 -9.001 -2.946 1.695 1.00 0.00 C ATOM 482 O LYS A 34 -9.770 -2.128 1.190 1.00 0.00 O ATOM 483 CB LYS A 34 -7.436 -1.716 3.210 1.00 0.00 C ATOM 484 CG LYS A 34 -6.740 -1.648 4.558 1.00 0.00 C ATOM 485 CD LYS A 34 -6.517 -0.211 4.999 1.00 0.00 C ATOM 486 CE LYS A 34 -6.843 -0.022 6.472 1.00 0.00 C ATOM 487 NZ LYS A 34 -7.085 1.408 6.808 1.00 0.00 N ATOM 0 H LYS A 34 -7.055 -4.030 3.965 1.00 0.00 H new ATOM 0 HA LYS A 34 -9.373 -2.476 3.747 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -6.693 -1.912 2.437 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -7.878 -0.744 2.989 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -7.339 -2.170 5.304 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -5.782 -2.165 4.500 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -5.480 0.070 4.816 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -7.138 0.455 4.400 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -7.725 -0.609 6.727 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -6.021 -0.403 7.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -7.304 1.494 7.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -6.234 1.965 6.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -7.886 1.765 6.249 1.00 0.00 H new ATOM 501 N LYS A 35 -8.539 -4.005 1.039 1.00 0.00 N ATOM 502 CA LYS A 35 -8.918 -4.274 -0.343 1.00 0.00 C ATOM 503 C LYS A 35 -10.171 -5.143 -0.405 1.00 0.00 C ATOM 504 O LYS A 35 -11.162 -4.777 -1.037 1.00 0.00 O ATOM 505 CB LYS A 35 -7.770 -4.963 -1.084 1.00 0.00 C ATOM 506 CG LYS A 35 -7.899 -4.904 -2.596 1.00 0.00 C ATOM 507 CD LYS A 35 -7.635 -3.504 -3.124 1.00 0.00 C ATOM 508 CE LYS A 35 -8.782 -3.010 -3.992 1.00 0.00 C ATOM 509 NZ LYS A 35 -8.294 -2.258 -5.181 1.00 0.00 N ATOM 0 H LYS A 35 -7.901 -4.691 1.442 1.00 0.00 H new ATOM 0 HA LYS A 35 -9.134 -3.321 -0.826 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -6.829 -4.499 -0.790 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -7.722 -6.006 -0.772 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -7.197 -5.603 -3.050 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -8.900 -5.222 -2.889 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -7.489 -2.820 -2.288 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -6.712 -3.501 -3.703 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -9.381 -3.859 -4.320 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -9.435 -2.369 -3.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -9.106 -1.938 -5.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -7.744 -1.433 -4.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -7.691 -2.877 -5.760 1.00 0.00 H new ATOM 523 N THR A 36 -10.120 -6.294 0.257 1.00 0.00 N ATOM 524 CA THR A 36 -11.250 -7.215 0.278 1.00 0.00 C ATOM 525 C THR A 36 -12.535 -6.499 0.680 1.00 0.00 C ATOM 526 O THR A 36 -13.631 -6.904 0.292 1.00 0.00 O ATOM 527 CB THR A 36 -11.004 -8.385 1.248 1.00 0.00 C ATOM 528 OG1 THR A 36 -9.803 -9.077 0.887 1.00 0.00 O ATOM 529 CG2 THR A 36 -12.176 -9.355 1.236 1.00 0.00 C ATOM 0 H THR A 36 -9.308 -6.611 0.786 1.00 0.00 H new ATOM 0 HA THR A 36 -11.356 -7.608 -0.733 1.00 0.00 H new ATOM 0 HB THR A 36 -10.900 -7.977 2.254 1.00 0.00 H new ATOM 0 HG1 THR A 36 -9.035 -8.478 0.997 1.00 0.00 H new ATOM 0 HG21 THR A 36 -11.979 -10.173 1.929 1.00 0.00 H new ATOM 0 HG22 THR A 36 -13.083 -8.833 1.540 1.00 0.00 H new ATOM 0 HG23 THR A 36 -12.307 -9.755 0.231 1.00 0.00 H new ATOM 537 N CYS A 37 -12.393 -5.431 1.459 1.00 0.00 N ATOM 538 CA CYS A 37 -13.542 -4.658 1.913 1.00 0.00 C ATOM 539 C CYS A 37 -13.791 -3.464 0.996 1.00 0.00 C ATOM 540 O CYS A 37 -14.916 -2.978 0.883 1.00 0.00 O ATOM 541 CB CYS A 37 -13.324 -4.176 3.348 1.00 0.00 C ATOM 542 SG CYS A 37 -13.049 -5.517 4.550 1.00 0.00 S ATOM 0 H CYS A 37 -11.493 -5.082 1.789 1.00 0.00 H new ATOM 0 HA CYS A 37 -14.418 -5.305 1.884 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -12.466 -3.504 3.368 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -14.192 -3.595 3.660 1.00 0.00 H new ATOM 547 N GLY A 38 -12.732 -2.996 0.342 1.00 0.00 N ATOM 548 CA GLY A 38 -12.857 -1.863 -0.557 1.00 0.00 C ATOM 549 C GLY A 38 -12.802 -0.536 0.173 1.00 0.00 C ATOM 550 O GLY A 38 -13.838 0.042 0.505 1.00 0.00 O ATOM 0 H GLY A 38 -11.790 -3.381 0.419 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -12.058 -1.900 -1.297 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -13.799 -1.937 -1.101 1.00 0.00 H new ATOM 554 N LEU A 39 -11.591 -0.050 0.424 1.00 0.00 N ATOM 555 CA LEU A 39 -11.405 1.218 1.121 1.00 0.00 C ATOM 556 C LEU A 39 -10.455 2.128 0.350 1.00 0.00 C ATOM 557 O LEU A 39 -10.153 3.240 0.785 1.00 0.00 O ATOM 558 CB LEU A 39 -10.863 0.973 2.531 1.00 0.00 C ATOM 559 CG LEU A 39 -11.810 0.265 3.500 1.00 0.00 C ATOM 560 CD1 LEU A 39 -11.030 -0.624 4.456 1.00 0.00 C ATOM 561 CD2 LEU A 39 -12.641 1.280 4.272 1.00 0.00 C ATOM 0 H LEU A 39 -10.724 -0.515 0.155 1.00 0.00 H new ATOM 0 HA LEU A 39 -12.374 1.711 1.192 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -9.950 0.383 2.450 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -10.584 1.934 2.964 1.00 0.00 H new ATOM 0 HG LEU A 39 -12.486 -0.364 2.921 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -11.721 -1.119 5.138 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -10.480 -1.374 3.888 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -10.329 -0.016 5.028 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -13.309 0.758 4.957 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -11.980 1.935 4.839 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -13.230 1.875 3.574 1.00 0.00 H new ATOM 573 N CYS A 40 -9.987 1.650 -0.798 1.00 0.00 N ATOM 574 CA CYS A 40 -9.073 2.421 -1.632 1.00 0.00 C ATOM 575 C CYS A 40 -9.785 3.616 -2.259 1.00 0.00 C ATOM 576 O CYS A 40 -10.048 3.633 -3.462 1.00 0.00 O ATOM 577 CB CYS A 40 -8.479 1.534 -2.729 1.00 0.00 C ATOM 578 SG CYS A 40 -7.872 -0.077 -2.134 1.00 0.00 S ATOM 0 H CYS A 40 -10.226 0.732 -1.172 1.00 0.00 H new ATOM 0 HA CYS A 40 -8.268 2.792 -0.998 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -9.236 1.365 -3.495 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -7.656 2.066 -3.206 1.00 0.00 H new TER 583 CYS A 40