USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 463 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 158:sc= 1.18 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.0398 USER MOD Single : A 17 SER OG : rot -123:sc= 0.527 USER MOD Single : A 18 GLN : amide:sc= -0.13 X(o=-0.13,f=-0.13) USER MOD Single : A 21 THR OG1 : rot 170:sc= 0.0512 USER MOD Single : A 30 SER OG : rot 12:sc= 0.0746 USER MOD Single : A 32 HIS : no HD1:sc= -0.93 X(o=-0.93,f=-0.89) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 158:sc= 0.0789 (180deg=0.00765) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 GLN : amide:sc= -0.187 X(o=-0.19,f=-0.19) USER MOD Single : A 49 GLN : amide:sc= 0.797 K(o=0.8,f=0) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 44:sc= 0.061 USER MOD Single : A 54 HIS : +bothHN:sc= -1.22 K(o=-1.2,f=-4.7!) USER MOD Single : A 55 LYS NZ :NH3+ 169:sc= -0.0994 (180deg=-0.263) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0477) USER MOD Single : A 62 HIS : no HD1:sc= -0.537 X(o=-0.54,f=-0.26) USER MOD Single : A 63 ASN : amide:sc= -0.0166 X(o=-0.017,f=-0.017) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.459 -18.236 1.965 1.00 0.00 N ATOM 2 CA GLY A 1 -4.011 -17.160 2.876 1.00 0.00 C ATOM 3 C GLY A 1 -4.309 -15.806 2.313 1.00 0.00 C ATOM 4 O GLY A 1 -3.740 -15.384 1.309 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.238 -19.161 2.385 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.486 -18.160 1.816 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.969 -18.144 1.052 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.504 -17.270 3.842 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.940 -17.254 3.053 1.00 0.00 H new ATOM 10 N ASP A 2 -5.189 -15.048 2.985 1.00 0.00 N ATOM 11 CA ASP A 2 -5.639 -13.722 2.580 1.00 0.00 C ATOM 12 C ASP A 2 -6.165 -13.035 3.838 1.00 0.00 C ATOM 13 O ASP A 2 -7.100 -12.235 3.841 1.00 0.00 O ATOM 14 CB ASP A 2 -6.811 -13.817 1.561 1.00 0.00 C ATOM 15 CG ASP A 2 -6.326 -14.186 0.173 1.00 0.00 C ATOM 16 OD1 ASP A 2 -5.467 -13.601 -0.466 1.00 0.00 O ATOM 17 OD2 ASP A 2 -6.946 -15.293 -0.346 1.00 0.00 O ATOM 0 H ASP A 2 -5.618 -15.360 3.856 1.00 0.00 H new ATOM 0 HA ASP A 2 -4.817 -13.179 2.114 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -7.530 -14.561 1.904 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -7.335 -12.862 1.520 1.00 0.00 H new ATOM 23 N ASP A 3 -5.547 -13.377 4.971 1.00 0.00 N ATOM 24 CA ASP A 3 -6.047 -13.142 6.304 1.00 0.00 C ATOM 25 C ASP A 3 -4.893 -13.290 7.272 1.00 0.00 C ATOM 26 O ASP A 3 -4.818 -14.212 8.078 1.00 0.00 O ATOM 27 CB ASP A 3 -7.221 -14.095 6.667 1.00 0.00 C ATOM 28 CG ASP A 3 -6.933 -15.563 6.384 1.00 0.00 C ATOM 29 OD1 ASP A 3 -6.463 -16.016 5.354 1.00 0.00 O ATOM 30 OD2 ASP A 3 -7.261 -16.388 7.428 1.00 0.00 O ATOM 0 H ASP A 3 -4.642 -13.847 4.971 1.00 0.00 H new ATOM 0 HA ASP A 3 -6.456 -12.133 6.363 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -7.457 -13.978 7.725 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -8.107 -13.794 6.108 1.00 0.00 H new ATOM 36 N VAL A 4 -3.932 -12.376 7.169 1.00 0.00 N ATOM 37 CA VAL A 4 -2.797 -12.293 8.046 1.00 0.00 C ATOM 38 C VAL A 4 -2.486 -10.825 8.230 1.00 0.00 C ATOM 39 O VAL A 4 -2.641 -10.011 7.321 1.00 0.00 O ATOM 40 CB VAL A 4 -1.634 -13.128 7.528 1.00 0.00 C ATOM 41 CG1 VAL A 4 -1.131 -12.651 6.152 1.00 0.00 C ATOM 42 CG2 VAL A 4 -0.498 -13.228 8.563 1.00 0.00 C ATOM 0 H VAL A 4 -3.934 -11.656 6.446 1.00 0.00 H new ATOM 0 HA VAL A 4 -3.009 -12.724 9.025 1.00 0.00 H new ATOM 0 HB VAL A 4 -2.016 -14.137 7.376 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -0.302 -13.281 5.830 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -1.941 -12.717 5.426 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -0.794 -11.617 6.226 1.00 0.00 H new ATOM 0 HG21 VAL A 4 0.313 -13.832 8.156 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -0.127 -12.229 8.793 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -0.875 -13.694 9.473 1.00 0.00 H new ATOM 52 N LYS A 5 -2.063 -10.434 9.444 1.00 0.00 N ATOM 53 CA LYS A 5 -1.829 -9.059 9.844 1.00 0.00 C ATOM 54 C LYS A 5 -0.497 -8.527 9.336 1.00 0.00 C ATOM 55 O LYS A 5 -0.115 -7.371 9.522 1.00 0.00 O ATOM 56 CB LYS A 5 -1.950 -8.967 11.378 1.00 0.00 C ATOM 57 CG LYS A 5 -1.977 -7.556 11.972 1.00 0.00 C ATOM 58 CD LYS A 5 -2.458 -7.539 13.432 1.00 0.00 C ATOM 59 CE LYS A 5 -3.981 -7.695 13.571 1.00 0.00 C ATOM 60 NZ LYS A 5 -4.385 -7.760 14.994 1.00 0.00 N ATOM 0 H LYS A 5 -1.871 -11.100 10.192 1.00 0.00 H new ATOM 0 HA LYS A 5 -2.584 -8.420 9.386 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.861 -9.483 11.681 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -1.114 -9.509 11.820 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -0.978 -7.123 11.917 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -2.631 -6.925 11.370 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -1.966 -8.343 13.979 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -2.151 -6.602 13.898 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.481 -6.856 13.086 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -4.305 -8.600 13.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -5.418 -7.865 15.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -3.925 -8.575 15.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -4.096 -6.886 15.477 1.00 0.00 H new ATOM 74 N SER A 6 0.215 -9.367 8.576 1.00 0.00 N ATOM 75 CA SER A 6 1.353 -9.022 7.732 1.00 0.00 C ATOM 76 C SER A 6 1.002 -7.965 6.702 1.00 0.00 C ATOM 77 O SER A 6 -0.123 -7.481 6.567 1.00 0.00 O ATOM 78 CB SER A 6 1.875 -10.232 6.911 1.00 0.00 C ATOM 79 OG SER A 6 2.327 -11.299 7.733 1.00 0.00 O ATOM 0 H SER A 6 -0.005 -10.362 8.535 1.00 0.00 H new ATOM 0 HA SER A 6 2.107 -8.666 8.434 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.080 -10.593 6.259 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.691 -9.904 6.267 1.00 0.00 H new ATOM 0 HG SER A 6 2.643 -12.035 7.169 1.00 0.00 H new ATOM 85 N ALA A 7 1.978 -7.515 5.927 1.00 0.00 N ATOM 86 CA ALA A 7 1.737 -6.643 4.818 1.00 0.00 C ATOM 87 C ALA A 7 1.002 -7.265 3.633 1.00 0.00 C ATOM 88 O ALA A 7 1.304 -8.353 3.148 1.00 0.00 O ATOM 89 CB ALA A 7 3.075 -6.083 4.363 1.00 0.00 C ATOM 0 H ALA A 7 2.960 -7.754 6.062 1.00 0.00 H new ATOM 0 HA ALA A 7 1.059 -5.868 5.177 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.920 -5.414 3.517 1.00 0.00 H new ATOM 0 HB2 ALA A 7 3.536 -5.532 5.182 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.729 -6.902 4.063 1.00 0.00 H new ATOM 95 N CYS A 8 0.005 -6.516 3.135 1.00 0.00 N ATOM 96 CA CYS A 8 -0.648 -6.757 1.871 1.00 0.00 C ATOM 97 C CYS A 8 -0.284 -5.627 0.918 1.00 0.00 C ATOM 98 O CYS A 8 0.020 -4.514 1.349 1.00 0.00 O ATOM 99 CB CYS A 8 -2.197 -6.835 2.037 1.00 0.00 C ATOM 100 SG CYS A 8 -3.054 -5.223 2.234 1.00 0.00 S ATOM 0 H CYS A 8 -0.369 -5.705 3.628 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.312 -7.715 1.474 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.613 -7.344 1.167 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.421 -7.454 2.906 1.00 0.00 H new ATOM 105 N CYS A 9 -0.341 -5.872 -0.402 1.00 0.00 N ATOM 106 CA CYS A 9 -0.127 -4.829 -1.375 1.00 0.00 C ATOM 107 C CYS A 9 -0.791 -5.205 -2.689 1.00 0.00 C ATOM 108 O CYS A 9 -0.531 -6.279 -3.208 1.00 0.00 O ATOM 109 CB CYS A 9 1.399 -4.692 -1.612 1.00 0.00 C ATOM 110 SG CYS A 9 1.949 -3.046 -2.134 1.00 0.00 S ATOM 0 H CYS A 9 -0.535 -6.790 -0.803 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.550 -3.893 -1.011 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.920 -4.958 -0.692 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.700 -5.416 -2.369 1.00 0.00 H new ATOM 115 N ASP A 10 -1.651 -4.363 -3.308 1.00 0.00 N ATOM 116 CA ASP A 10 -2.040 -4.606 -4.697 1.00 0.00 C ATOM 117 C ASP A 10 -1.064 -3.856 -5.596 1.00 0.00 C ATOM 118 O ASP A 10 -0.082 -4.431 -6.051 1.00 0.00 O ATOM 119 CB ASP A 10 -3.531 -4.269 -4.977 1.00 0.00 C ATOM 120 CG ASP A 10 -4.406 -5.499 -4.770 1.00 0.00 C ATOM 121 OD1 ASP A 10 -4.107 -6.462 -4.090 1.00 0.00 O ATOM 122 OD2 ASP A 10 -5.605 -5.418 -5.431 1.00 0.00 O ATOM 0 H ASP A 10 -2.071 -3.539 -2.877 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.975 -5.672 -4.916 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -3.859 -3.467 -4.315 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -3.642 -3.905 -5.998 1.00 0.00 H new ATOM 128 N THR A 11 -1.259 -2.546 -5.846 1.00 0.00 N ATOM 129 CA THR A 11 -0.324 -1.782 -6.665 1.00 0.00 C ATOM 130 C THR A 11 0.904 -1.341 -5.907 1.00 0.00 C ATOM 131 O THR A 11 0.897 -0.408 -5.098 1.00 0.00 O ATOM 132 CB THR A 11 -0.898 -0.522 -7.273 1.00 0.00 C ATOM 133 OG1 THR A 11 -2.141 -0.788 -7.900 1.00 0.00 O ATOM 134 CG2 THR A 11 0.039 0.002 -8.370 1.00 0.00 C ATOM 0 H THR A 11 -2.050 -2.008 -5.492 1.00 0.00 H new ATOM 0 HA THR A 11 -0.079 -2.497 -7.451 1.00 0.00 H new ATOM 0 HB THR A 11 -1.019 0.203 -6.468 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.657 0.043 -7.970 1.00 0.00 H new ATOM 0 HG21 THR A 11 -0.380 0.910 -8.804 1.00 0.00 H new ATOM 0 HG22 THR A 11 1.016 0.223 -7.939 1.00 0.00 H new ATOM 0 HG23 THR A 11 0.148 -0.754 -9.147 1.00 0.00 H new ATOM 142 N CYS A 12 2.017 -2.018 -6.199 1.00 0.00 N ATOM 143 CA CYS A 12 3.335 -1.685 -5.727 1.00 0.00 C ATOM 144 C CYS A 12 3.967 -0.596 -6.564 1.00 0.00 C ATOM 145 O CYS A 12 3.686 -0.432 -7.753 1.00 0.00 O ATOM 146 CB CYS A 12 4.258 -2.921 -5.827 1.00 0.00 C ATOM 147 SG CYS A 12 3.690 -4.303 -4.805 1.00 0.00 S ATOM 0 H CYS A 12 2.009 -2.845 -6.796 1.00 0.00 H new ATOM 0 HA CYS A 12 3.227 -1.347 -4.696 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.315 -3.243 -6.867 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.267 -2.641 -5.524 1.00 0.00 H new ATOM 152 N LEU A 13 4.897 0.148 -5.960 1.00 0.00 N ATOM 153 CA LEU A 13 5.710 1.086 -6.678 1.00 0.00 C ATOM 154 C LEU A 13 6.973 1.271 -5.892 1.00 0.00 C ATOM 155 O LEU A 13 6.982 1.277 -4.659 1.00 0.00 O ATOM 156 CB LEU A 13 4.953 2.414 -6.809 1.00 0.00 C ATOM 157 CG LEU A 13 5.619 3.539 -7.616 1.00 0.00 C ATOM 158 CD1 LEU A 13 4.577 4.284 -8.454 1.00 0.00 C ATOM 159 CD2 LEU A 13 6.349 4.544 -6.722 1.00 0.00 C ATOM 0 H LEU A 13 5.094 0.105 -4.960 1.00 0.00 H new ATOM 0 HA LEU A 13 5.943 0.728 -7.681 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.984 2.204 -7.262 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.760 2.791 -5.804 1.00 0.00 H new ATOM 0 HG LEU A 13 6.355 3.064 -8.265 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.065 5.078 -9.020 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.099 3.588 -9.144 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.824 4.718 -7.796 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.802 5.319 -7.340 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.639 5.000 -6.032 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.126 4.030 -6.156 1.00 0.00 H new ATOM 171 N CYS A 14 8.085 1.390 -6.614 1.00 0.00 N ATOM 172 CA CYS A 14 9.406 1.313 -6.073 1.00 0.00 C ATOM 173 C CYS A 14 10.302 2.235 -6.841 1.00 0.00 C ATOM 174 O CYS A 14 10.170 2.426 -8.049 1.00 0.00 O ATOM 175 CB CYS A 14 9.986 -0.109 -6.211 1.00 0.00 C ATOM 176 SG CYS A 14 9.229 -1.329 -5.099 1.00 0.00 S ATOM 0 H CYS A 14 8.072 1.547 -7.622 1.00 0.00 H new ATOM 0 HA CYS A 14 9.352 1.585 -5.019 1.00 0.00 H new ATOM 0 HB2 CYS A 14 9.859 -0.443 -7.241 1.00 0.00 H new ATOM 0 HB3 CYS A 14 11.058 -0.073 -6.018 1.00 0.00 H new ATOM 181 N THR A 15 11.245 2.852 -6.130 1.00 0.00 N ATOM 182 CA THR A 15 12.204 3.776 -6.702 1.00 0.00 C ATOM 183 C THR A 15 13.494 3.110 -7.093 1.00 0.00 C ATOM 184 O THR A 15 13.917 2.117 -6.507 1.00 0.00 O ATOM 185 CB THR A 15 12.558 4.945 -5.800 1.00 0.00 C ATOM 186 OG1 THR A 15 13.044 4.537 -4.520 1.00 0.00 O ATOM 187 CG2 THR A 15 11.281 5.760 -5.588 1.00 0.00 C ATOM 0 H THR A 15 11.360 2.717 -5.126 1.00 0.00 H new ATOM 0 HA THR A 15 11.684 4.152 -7.583 1.00 0.00 H new ATOM 0 HB THR A 15 13.353 5.516 -6.281 1.00 0.00 H new ATOM 0 HG1 THR A 15 13.257 5.329 -3.983 1.00 0.00 H new ATOM 0 HG21 THR A 15 11.496 6.612 -4.943 1.00 0.00 H new ATOM 0 HG22 THR A 15 10.913 6.117 -6.550 1.00 0.00 H new ATOM 0 HG23 THR A 15 10.522 5.133 -5.120 1.00 0.00 H new ATOM 195 N ARG A 16 14.181 3.692 -8.090 1.00 0.00 N ATOM 196 CA ARG A 16 15.539 3.343 -8.472 1.00 0.00 C ATOM 197 C ARG A 16 16.595 4.010 -7.602 1.00 0.00 C ATOM 198 O ARG A 16 17.754 4.132 -7.985 1.00 0.00 O ATOM 199 CB ARG A 16 15.833 3.724 -9.942 1.00 0.00 C ATOM 200 CG ARG A 16 14.888 3.082 -10.968 1.00 0.00 C ATOM 201 CD ARG A 16 15.386 3.204 -12.417 1.00 0.00 C ATOM 202 NE ARG A 16 16.541 2.260 -12.600 1.00 0.00 N ATOM 203 CZ ARG A 16 17.840 2.648 -12.785 1.00 0.00 C ATOM 204 NH1 ARG A 16 18.181 3.958 -12.931 1.00 0.00 N ATOM 205 NH2 ARG A 16 18.815 1.693 -12.819 1.00 0.00 N ATOM 0 H ARG A 16 13.786 4.438 -8.662 1.00 0.00 H new ATOM 0 HA ARG A 16 15.598 2.263 -8.337 1.00 0.00 H new ATOM 0 HB2 ARG A 16 15.775 4.808 -10.042 1.00 0.00 H new ATOM 0 HB3 ARG A 16 16.857 3.437 -10.181 1.00 0.00 H new ATOM 0 HG2 ARG A 16 14.760 2.028 -10.723 1.00 0.00 H new ATOM 0 HG3 ARG A 16 13.906 3.549 -10.889 1.00 0.00 H new ATOM 0 HD2 ARG A 16 14.585 2.963 -13.115 1.00 0.00 H new ATOM 0 HD3 ARG A 16 15.695 4.228 -12.627 1.00 0.00 H new ATOM 0 HE ARG A 16 16.343 1.260 -12.585 1.00 0.00 H new ATOM 0 HH11 ARG A 16 17.460 4.679 -12.904 1.00 0.00 H new ATOM 0 HH12 ARG A 16 19.158 4.219 -13.068 1.00 0.00 H new ATOM 0 HH21 ARG A 16 18.569 0.709 -12.707 1.00 0.00 H new ATOM 0 HH22 ARG A 16 19.789 1.963 -12.956 1.00 0.00 H new ATOM 219 N SER A 17 16.212 4.506 -6.414 1.00 0.00 N ATOM 220 CA SER A 17 17.080 5.234 -5.485 1.00 0.00 C ATOM 221 C SER A 17 18.251 4.421 -4.931 1.00 0.00 C ATOM 222 O SER A 17 18.596 3.336 -5.388 1.00 0.00 O ATOM 223 CB SER A 17 16.268 5.911 -4.336 1.00 0.00 C ATOM 224 OG SER A 17 16.986 6.915 -3.610 1.00 0.00 O ATOM 0 H SER A 17 15.258 4.406 -6.066 1.00 0.00 H new ATOM 0 HA SER A 17 17.535 6.015 -6.094 1.00 0.00 H new ATOM 0 HB2 SER A 17 15.370 6.360 -4.760 1.00 0.00 H new ATOM 0 HB3 SER A 17 15.940 5.141 -3.638 1.00 0.00 H new ATOM 0 HG SER A 17 16.998 6.685 -2.658 1.00 0.00 H new ATOM 230 N GLN A 18 18.877 4.924 -3.872 1.00 0.00 N ATOM 231 CA GLN A 18 20.073 4.406 -3.257 1.00 0.00 C ATOM 232 C GLN A 18 20.050 4.893 -1.813 1.00 0.00 C ATOM 233 O GLN A 18 20.386 6.054 -1.554 1.00 0.00 O ATOM 234 CB GLN A 18 21.348 4.970 -3.935 1.00 0.00 C ATOM 235 CG GLN A 18 21.774 4.249 -5.237 1.00 0.00 C ATOM 236 CD GLN A 18 22.180 2.798 -4.997 1.00 0.00 C ATOM 237 OE1 GLN A 18 21.498 1.852 -5.402 1.00 0.00 O ATOM 238 NE2 GLN A 18 23.325 2.592 -4.314 1.00 0.00 N ATOM 0 H GLN A 18 18.532 5.758 -3.397 1.00 0.00 H new ATOM 0 HA GLN A 18 20.096 3.320 -3.344 1.00 0.00 H new ATOM 0 HB2 GLN A 18 21.185 6.024 -4.159 1.00 0.00 H new ATOM 0 HB3 GLN A 18 22.172 4.918 -3.223 1.00 0.00 H new ATOM 0 HG2 GLN A 18 20.951 4.279 -5.951 1.00 0.00 H new ATOM 0 HG3 GLN A 18 22.608 4.786 -5.689 1.00 0.00 H new ATOM 0 HE21 GLN A 18 23.874 3.387 -3.988 1.00 0.00 H new ATOM 0 HE22 GLN A 18 23.641 1.641 -4.124 1.00 0.00 H new ATOM 247 N PRO A 19 19.620 4.080 -0.851 1.00 0.00 N ATOM 248 CA PRO A 19 19.031 2.749 -1.024 1.00 0.00 C ATOM 249 C PRO A 19 17.662 2.830 -1.707 1.00 0.00 C ATOM 250 O PRO A 19 16.937 3.786 -1.421 1.00 0.00 O ATOM 251 CB PRO A 19 18.915 2.228 0.419 1.00 0.00 C ATOM 252 CG PRO A 19 18.716 3.489 1.263 1.00 0.00 C ATOM 253 CD PRO A 19 19.572 4.528 0.538 1.00 0.00 C ATOM 0 HA PRO A 19 19.626 2.097 -1.664 1.00 0.00 H new ATOM 0 HB2 PRO A 19 18.076 1.541 0.527 1.00 0.00 H new ATOM 0 HB3 PRO A 19 19.812 1.686 0.719 1.00 0.00 H new ATOM 0 HG2 PRO A 19 17.668 3.786 1.303 1.00 0.00 H new ATOM 0 HG3 PRO A 19 19.045 3.342 2.292 1.00 0.00 H new ATOM 0 HD2 PRO A 19 19.134 5.523 0.616 1.00 0.00 H new ATOM 0 HD3 PRO A 19 20.572 4.585 0.969 1.00 0.00 H new ATOM 261 N PRO A 20 17.255 1.952 -2.613 1.00 0.00 N ATOM 262 CA PRO A 20 15.950 2.040 -3.259 1.00 0.00 C ATOM 263 C PRO A 20 14.843 1.656 -2.311 1.00 0.00 C ATOM 264 O PRO A 20 15.095 0.996 -1.303 1.00 0.00 O ATOM 265 CB PRO A 20 16.070 1.066 -4.430 1.00 0.00 C ATOM 266 CG PRO A 20 17.084 0.028 -3.961 1.00 0.00 C ATOM 267 CD PRO A 20 18.065 0.855 -3.141 1.00 0.00 C ATOM 0 HA PRO A 20 15.697 3.050 -3.583 1.00 0.00 H new ATOM 0 HB2 PRO A 20 15.110 0.606 -4.663 1.00 0.00 H new ATOM 0 HB3 PRO A 20 16.409 1.572 -5.334 1.00 0.00 H new ATOM 0 HG2 PRO A 20 16.615 -0.753 -3.362 1.00 0.00 H new ATOM 0 HG3 PRO A 20 17.575 -0.465 -4.800 1.00 0.00 H new ATOM 0 HD2 PRO A 20 18.509 0.266 -2.339 1.00 0.00 H new ATOM 0 HD3 PRO A 20 18.885 1.226 -3.756 1.00 0.00 H new ATOM 275 N THR A 21 13.610 2.096 -2.580 1.00 0.00 N ATOM 276 CA THR A 21 12.551 1.979 -1.582 1.00 0.00 C ATOM 277 C THR A 21 11.195 2.066 -2.230 1.00 0.00 C ATOM 278 O THR A 21 11.057 2.376 -3.408 1.00 0.00 O ATOM 279 CB THR A 21 12.706 2.963 -0.421 1.00 0.00 C ATOM 280 OG1 THR A 21 11.713 2.811 0.590 1.00 0.00 O ATOM 281 CG2 THR A 21 12.679 4.410 -0.911 1.00 0.00 C ATOM 0 H THR A 21 13.328 2.527 -3.461 1.00 0.00 H new ATOM 0 HA THR A 21 12.645 0.990 -1.133 1.00 0.00 H new ATOM 0 HB THR A 21 13.675 2.729 0.019 1.00 0.00 H new ATOM 0 HG1 THR A 21 11.956 3.350 1.371 1.00 0.00 H new ATOM 0 HG21 THR A 21 12.791 5.084 -0.062 1.00 0.00 H new ATOM 0 HG22 THR A 21 13.497 4.572 -1.613 1.00 0.00 H new ATOM 0 HG23 THR A 21 11.729 4.608 -1.408 1.00 0.00 H new ATOM 289 N CYS A 22 10.158 1.671 -1.485 1.00 0.00 N ATOM 290 CA CYS A 22 8.899 1.250 -2.054 1.00 0.00 C ATOM 291 C CYS A 22 7.713 1.618 -1.189 1.00 0.00 C ATOM 292 O CYS A 22 7.841 2.080 -0.050 1.00 0.00 O ATOM 293 CB CYS A 22 8.894 -0.290 -2.252 1.00 0.00 C ATOM 294 SG CYS A 22 10.173 -0.993 -3.336 1.00 0.00 S ATOM 0 H CYS A 22 10.181 1.639 -0.466 1.00 0.00 H new ATOM 0 HA CYS A 22 8.803 1.770 -3.007 1.00 0.00 H new ATOM 0 HB2 CYS A 22 8.988 -0.757 -1.272 1.00 0.00 H new ATOM 0 HB3 CYS A 22 7.920 -0.576 -2.649 1.00 0.00 H new ATOM 299 N ARG A 23 6.517 1.317 -1.729 1.00 0.00 N ATOM 300 CA ARG A 23 5.253 1.427 -1.049 1.00 0.00 C ATOM 301 C ARG A 23 4.148 0.888 -1.926 1.00 0.00 C ATOM 302 O ARG A 23 4.303 0.627 -3.119 1.00 0.00 O ATOM 303 CB ARG A 23 4.866 2.872 -0.602 1.00 0.00 C ATOM 304 CG ARG A 23 4.327 3.855 -1.668 1.00 0.00 C ATOM 305 CD ARG A 23 5.324 4.926 -2.105 1.00 0.00 C ATOM 306 NE ARG A 23 6.346 4.274 -2.959 1.00 0.00 N ATOM 307 CZ ARG A 23 7.514 4.886 -3.304 1.00 0.00 C ATOM 308 NH1 ARG A 23 7.774 6.178 -2.971 1.00 0.00 N ATOM 309 NH2 ARG A 23 8.420 4.166 -4.012 1.00 0.00 N ATOM 0 H ARG A 23 6.422 0.980 -2.687 1.00 0.00 H new ATOM 0 HA ARG A 23 5.374 0.842 -0.137 1.00 0.00 H new ATOM 0 HB2 ARG A 23 4.112 2.786 0.181 1.00 0.00 H new ATOM 0 HB3 ARG A 23 5.747 3.326 -0.148 1.00 0.00 H new ATOM 0 HG2 ARG A 23 4.017 3.286 -2.545 1.00 0.00 H new ATOM 0 HG3 ARG A 23 3.436 4.345 -1.275 1.00 0.00 H new ATOM 0 HD2 ARG A 23 4.816 5.719 -2.655 1.00 0.00 H new ATOM 0 HD3 ARG A 23 5.792 5.390 -1.236 1.00 0.00 H new ATOM 0 HE ARG A 23 6.168 3.330 -3.302 1.00 0.00 H new ATOM 0 HH11 ARG A 23 7.085 6.718 -2.448 1.00 0.00 H new ATOM 0 HH12 ARG A 23 8.658 6.607 -3.244 1.00 0.00 H new ATOM 0 HH21 ARG A 23 8.216 3.200 -4.268 1.00 0.00 H new ATOM 0 HH22 ARG A 23 9.305 4.591 -4.288 1.00 0.00 H new ATOM 323 N CYS A 24 2.969 0.698 -1.318 1.00 0.00 N ATOM 324 CA CYS A 24 1.748 0.351 -2.011 1.00 0.00 C ATOM 325 C CYS A 24 1.034 1.626 -2.387 1.00 0.00 C ATOM 326 O CYS A 24 0.346 2.220 -1.568 1.00 0.00 O ATOM 327 CB CYS A 24 0.798 -0.479 -1.114 1.00 0.00 C ATOM 328 SG CYS A 24 1.638 -1.943 -0.475 1.00 0.00 S ATOM 0 H CYS A 24 2.849 0.786 -0.309 1.00 0.00 H new ATOM 0 HA CYS A 24 2.010 -0.243 -2.887 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.445 0.134 -0.285 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.080 -0.778 -1.686 1.00 0.00 H new ATOM 333 N VAL A 25 1.203 2.106 -3.633 1.00 0.00 N ATOM 334 CA VAL A 25 0.475 3.242 -4.202 1.00 0.00 C ATOM 335 C VAL A 25 -1.031 3.066 -4.304 1.00 0.00 C ATOM 336 O VAL A 25 -1.799 3.995 -4.548 1.00 0.00 O ATOM 337 CB VAL A 25 1.111 3.799 -5.454 1.00 0.00 C ATOM 338 CG1 VAL A 25 2.543 4.201 -5.057 1.00 0.00 C ATOM 339 CG2 VAL A 25 1.079 2.779 -6.603 1.00 0.00 C ATOM 0 H VAL A 25 1.871 1.698 -4.287 1.00 0.00 H new ATOM 0 HA VAL A 25 0.583 4.020 -3.447 1.00 0.00 H new ATOM 0 HB VAL A 25 0.564 4.662 -5.833 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.059 4.613 -5.924 1.00 0.00 H new ATOM 0 HG12 VAL A 25 2.505 4.951 -4.267 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.081 3.324 -4.698 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.545 3.213 -7.488 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.624 1.882 -6.309 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.045 2.517 -6.829 1.00 0.00 H new ATOM 349 N ASP A 26 -1.454 1.817 -4.081 1.00 0.00 N ATOM 350 CA ASP A 26 -2.806 1.330 -3.942 1.00 0.00 C ATOM 351 C ASP A 26 -3.624 2.051 -2.872 1.00 0.00 C ATOM 352 O ASP A 26 -3.150 2.294 -1.760 1.00 0.00 O ATOM 353 CB ASP A 26 -2.720 -0.170 -3.572 1.00 0.00 C ATOM 354 CG ASP A 26 -4.004 -0.894 -3.866 1.00 0.00 C ATOM 355 OD1 ASP A 26 -4.677 -1.495 -3.061 1.00 0.00 O ATOM 356 OD2 ASP A 26 -4.243 -0.918 -5.199 1.00 0.00 O ATOM 0 H ASP A 26 -0.781 1.057 -3.986 1.00 0.00 H new ATOM 0 HA ASP A 26 -3.318 1.510 -4.887 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -1.906 -0.635 -4.128 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -2.481 -0.270 -2.513 1.00 0.00 H new ATOM 362 N VAL A 27 -4.875 2.417 -3.198 1.00 0.00 N ATOM 363 CA VAL A 27 -5.692 3.226 -2.327 1.00 0.00 C ATOM 364 C VAL A 27 -7.023 2.586 -2.013 1.00 0.00 C ATOM 365 O VAL A 27 -7.827 2.266 -2.890 1.00 0.00 O ATOM 366 CB VAL A 27 -5.941 4.578 -2.928 1.00 0.00 C ATOM 367 CG1 VAL A 27 -6.247 5.536 -1.785 1.00 0.00 C ATOM 368 CG2 VAL A 27 -4.702 5.085 -3.659 1.00 0.00 C ATOM 0 H VAL A 27 -5.331 2.154 -4.071 1.00 0.00 H new ATOM 0 HA VAL A 27 -5.131 3.324 -1.398 1.00 0.00 H new ATOM 0 HB VAL A 27 -6.764 4.514 -3.640 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.434 6.532 -2.186 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.129 5.190 -1.246 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.397 5.573 -1.103 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.908 6.067 -4.086 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.871 5.161 -2.957 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.440 4.390 -4.457 1.00 0.00 H new ATOM 378 N ARG A 28 -7.277 2.376 -0.717 1.00 0.00 N ATOM 379 CA ARG A 28 -8.321 1.501 -0.247 1.00 0.00 C ATOM 380 C ARG A 28 -9.128 2.125 0.861 1.00 0.00 C ATOM 381 O ARG A 28 -8.828 3.213 1.334 1.00 0.00 O ATOM 382 CB ARG A 28 -7.660 0.207 0.268 1.00 0.00 C ATOM 383 CG ARG A 28 -7.073 -0.675 -0.843 1.00 0.00 C ATOM 384 CD ARG A 28 -8.116 -1.026 -1.912 1.00 0.00 C ATOM 385 NE ARG A 28 -7.659 -2.178 -2.746 1.00 0.00 N ATOM 386 CZ ARG A 28 -7.797 -3.483 -2.371 1.00 0.00 C ATOM 387 NH1 ARG A 28 -8.301 -3.847 -1.157 1.00 0.00 N ATOM 388 NH2 ARG A 28 -7.426 -4.460 -3.247 1.00 0.00 N ATOM 0 H ARG A 28 -6.749 2.821 0.033 1.00 0.00 H new ATOM 0 HA ARG A 28 -9.005 1.299 -1.071 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.867 0.469 0.968 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -8.398 -0.370 0.825 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.235 -0.159 -1.311 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.679 -1.593 -0.407 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -9.064 -1.272 -1.434 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -8.295 -0.160 -2.549 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.220 -1.978 -3.645 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -8.591 -3.132 -0.490 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -8.388 -4.834 -0.916 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.053 -4.209 -4.163 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -7.521 -5.442 -2.986 1.00 0.00 H new ATOM 402 N GLU A 29 -10.192 1.437 1.311 1.00 0.00 N ATOM 403 CA GLU A 29 -10.990 1.749 2.486 1.00 0.00 C ATOM 404 C GLU A 29 -10.218 1.947 3.783 1.00 0.00 C ATOM 405 O GLU A 29 -10.649 2.652 4.696 1.00 0.00 O ATOM 406 CB GLU A 29 -12.046 0.649 2.653 1.00 0.00 C ATOM 407 CG GLU A 29 -13.115 0.667 1.530 1.00 0.00 C ATOM 408 CD GLU A 29 -14.020 1.887 1.651 1.00 0.00 C ATOM 409 OE1 GLU A 29 -14.574 2.244 2.676 1.00 0.00 O ATOM 410 OE2 GLU A 29 -14.183 2.583 0.481 1.00 0.00 O ATOM 0 H GLU A 29 -10.528 0.603 0.830 1.00 0.00 H new ATOM 0 HA GLU A 29 -11.438 2.725 2.300 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -11.553 -0.323 2.663 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -12.538 0.767 3.618 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -12.624 0.670 0.557 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -13.716 -0.241 1.581 1.00 0.00 H new ATOM 418 N SER A 30 -9.035 1.328 3.846 1.00 0.00 N ATOM 419 CA SER A 30 -8.134 1.306 4.986 1.00 0.00 C ATOM 420 C SER A 30 -6.741 1.007 4.483 1.00 0.00 C ATOM 421 O SER A 30 -6.529 0.744 3.302 1.00 0.00 O ATOM 422 CB SER A 30 -8.474 0.179 6.014 1.00 0.00 C ATOM 423 OG SER A 30 -9.645 0.491 6.770 1.00 0.00 O ATOM 0 H SER A 30 -8.666 0.801 3.054 1.00 0.00 H new ATOM 0 HA SER A 30 -8.224 2.274 5.478 1.00 0.00 H new ATOM 0 HB2 SER A 30 -8.622 -0.763 5.486 1.00 0.00 H new ATOM 0 HB3 SER A 30 -7.631 0.037 6.690 1.00 0.00 H new ATOM 0 HG SER A 30 -10.100 1.259 6.366 1.00 0.00 H new ATOM 429 N CYS A 31 -5.732 1.038 5.366 1.00 0.00 N ATOM 430 CA CYS A 31 -4.384 0.590 5.062 1.00 0.00 C ATOM 431 C CYS A 31 -4.139 -0.814 5.617 1.00 0.00 C ATOM 432 O CYS A 31 -4.761 -1.767 5.157 1.00 0.00 O ATOM 433 CB CYS A 31 -3.372 1.629 5.573 1.00 0.00 C ATOM 434 SG CYS A 31 -3.503 3.203 4.678 1.00 0.00 S ATOM 0 H CYS A 31 -5.841 1.381 6.320 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.253 0.511 3.983 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -3.536 1.802 6.637 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.362 1.234 5.466 1.00 0.00 H new ATOM 439 N HIS A 32 -3.215 -1.029 6.583 1.00 0.00 N ATOM 440 CA HIS A 32 -3.000 -2.361 7.131 1.00 0.00 C ATOM 441 C HIS A 32 -2.314 -2.266 8.492 1.00 0.00 C ATOM 442 O HIS A 32 -2.765 -1.515 9.346 1.00 0.00 O ATOM 443 CB HIS A 32 -2.293 -3.299 6.123 1.00 0.00 C ATOM 444 CG HIS A 32 -2.774 -4.726 6.204 1.00 0.00 C ATOM 445 ND1 HIS A 32 -3.843 -5.076 5.437 1.00 0.00 N ATOM 446 CD2 HIS A 32 -2.385 -5.838 6.873 1.00 0.00 C ATOM 447 CE1 HIS A 32 -4.082 -6.359 5.605 1.00 0.00 C ATOM 448 NE2 HIS A 32 -3.214 -6.853 6.474 1.00 0.00 N ATOM 0 H HIS A 32 -2.623 -0.302 6.984 1.00 0.00 H new ATOM 0 HA HIS A 32 -3.967 -2.834 7.305 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -2.455 -2.924 5.112 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -1.218 -3.273 6.304 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -1.576 -5.910 7.585 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -4.862 -6.920 5.112 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -3.170 -7.821 6.791 1.00 0.00 H new ATOM 457 N SER A 33 -1.222 -3.000 8.782 1.00 0.00 N ATOM 458 CA SER A 33 -0.598 -2.959 10.100 1.00 0.00 C ATOM 459 C SER A 33 0.555 -1.969 10.176 1.00 0.00 C ATOM 460 O SER A 33 0.444 -0.903 10.778 1.00 0.00 O ATOM 461 CB SER A 33 -0.132 -4.374 10.535 1.00 0.00 C ATOM 462 OG SER A 33 0.119 -4.440 11.941 1.00 0.00 O ATOM 0 H SER A 33 -0.762 -3.623 8.118 1.00 0.00 H new ATOM 0 HA SER A 33 -1.362 -2.609 10.794 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.894 -5.106 10.267 1.00 0.00 H new ATOM 0 HB3 SER A 33 0.774 -4.642 9.991 1.00 0.00 H new ATOM 0 HG SER A 33 0.409 -5.345 12.179 1.00 0.00 H new ATOM 468 N ALA A 34 1.715 -2.264 9.553 1.00 0.00 N ATOM 469 CA ALA A 34 2.954 -1.534 9.770 1.00 0.00 C ATOM 470 C ALA A 34 3.164 -0.340 8.861 1.00 0.00 C ATOM 471 O ALA A 34 4.277 0.089 8.566 1.00 0.00 O ATOM 472 CB ALA A 34 4.130 -2.494 9.580 1.00 0.00 C ATOM 0 H ALA A 34 1.805 -3.026 8.881 1.00 0.00 H new ATOM 0 HA ALA A 34 2.890 -1.138 10.783 1.00 0.00 H new ATOM 0 HB1 ALA A 34 5.066 -1.959 9.740 1.00 0.00 H new ATOM 0 HB2 ALA A 34 4.052 -3.311 10.297 1.00 0.00 H new ATOM 0 HB3 ALA A 34 4.111 -2.897 8.567 1.00 0.00 H new ATOM 478 N CYS A 35 2.065 0.248 8.394 1.00 0.00 N ATOM 479 CA CYS A 35 2.093 1.433 7.562 1.00 0.00 C ATOM 480 C CYS A 35 2.223 2.697 8.406 1.00 0.00 C ATOM 481 O CYS A 35 1.326 3.051 9.163 1.00 0.00 O ATOM 482 CB CYS A 35 0.837 1.473 6.659 1.00 0.00 C ATOM 483 SG CYS A 35 0.776 2.858 5.481 1.00 0.00 S ATOM 0 H CYS A 35 1.124 -0.094 8.589 1.00 0.00 H new ATOM 0 HA CYS A 35 2.973 1.390 6.920 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.780 0.539 6.100 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.047 1.518 7.295 1.00 0.00 H new ATOM 488 N ASP A 36 3.365 3.406 8.308 1.00 0.00 N ATOM 489 CA ASP A 36 3.669 4.581 9.104 1.00 0.00 C ATOM 490 C ASP A 36 2.779 5.774 8.804 1.00 0.00 C ATOM 491 O ASP A 36 2.194 6.378 9.701 1.00 0.00 O ATOM 492 CB ASP A 36 5.175 4.958 8.997 1.00 0.00 C ATOM 493 CG ASP A 36 5.718 5.151 7.586 1.00 0.00 C ATOM 494 OD1 ASP A 36 5.118 4.988 6.535 1.00 0.00 O ATOM 495 OD2 ASP A 36 7.019 5.557 7.606 1.00 0.00 O ATOM 0 H ASP A 36 4.109 3.161 7.655 1.00 0.00 H new ATOM 0 HA ASP A 36 3.451 4.304 10.136 1.00 0.00 H new ATOM 0 HB2 ASP A 36 5.339 5.879 9.557 1.00 0.00 H new ATOM 0 HB3 ASP A 36 5.760 4.179 9.486 1.00 0.00 H new ATOM 501 N LYS A 37 2.666 6.124 7.516 1.00 0.00 N ATOM 502 CA LYS A 37 1.832 7.189 7.020 1.00 0.00 C ATOM 503 C LYS A 37 0.752 6.652 6.117 1.00 0.00 C ATOM 504 O LYS A 37 0.853 6.651 4.888 1.00 0.00 O ATOM 505 CB LYS A 37 2.663 8.251 6.289 1.00 0.00 C ATOM 506 CG LYS A 37 1.841 9.477 5.877 1.00 0.00 C ATOM 507 CD LYS A 37 2.721 10.626 5.377 1.00 0.00 C ATOM 508 CE LYS A 37 1.929 11.679 4.601 1.00 0.00 C ATOM 509 NZ LYS A 37 2.827 12.746 4.129 1.00 0.00 N ATOM 0 H LYS A 37 3.179 5.645 6.775 1.00 0.00 H new ATOM 0 HA LYS A 37 1.358 7.663 7.879 1.00 0.00 H new ATOM 0 HB2 LYS A 37 3.482 8.570 6.933 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.111 7.806 5.401 1.00 0.00 H new ATOM 0 HG2 LYS A 37 1.138 9.194 5.094 1.00 0.00 H new ATOM 0 HG3 LYS A 37 1.251 9.818 6.727 1.00 0.00 H new ATOM 0 HD2 LYS A 37 3.212 11.100 6.227 1.00 0.00 H new ATOM 0 HD3 LYS A 37 3.508 10.225 4.738 1.00 0.00 H new ATOM 0 HE2 LYS A 37 1.427 11.214 3.752 1.00 0.00 H new ATOM 0 HE3 LYS A 37 1.152 12.103 5.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 2.390 13.236 3.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 2.993 13.426 4.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 3.733 12.331 3.833 1.00 0.00 H new ATOM 523 N CYS A 38 -0.330 6.171 6.741 1.00 0.00 N ATOM 524 CA CYS A 38 -1.600 5.973 6.108 1.00 0.00 C ATOM 525 C CYS A 38 -2.407 7.249 6.170 1.00 0.00 C ATOM 526 O CYS A 38 -2.990 7.559 7.209 1.00 0.00 O ATOM 527 CB CYS A 38 -2.349 4.869 6.883 1.00 0.00 C ATOM 528 SG CYS A 38 -3.980 4.470 6.177 1.00 0.00 S ATOM 0 H CYS A 38 -0.326 5.908 7.726 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.459 5.690 5.065 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.737 3.967 6.898 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.477 5.185 7.918 1.00 0.00 H new ATOM 533 N VAL A 39 -2.510 8.016 5.073 1.00 0.00 N ATOM 534 CA VAL A 39 -3.412 9.146 5.057 1.00 0.00 C ATOM 535 C VAL A 39 -4.780 8.605 4.678 1.00 0.00 C ATOM 536 O VAL A 39 -5.003 8.106 3.576 1.00 0.00 O ATOM 537 CB VAL A 39 -2.937 10.290 4.186 1.00 0.00 C ATOM 538 CG1 VAL A 39 -1.480 10.606 4.525 1.00 0.00 C ATOM 539 CG2 VAL A 39 -3.007 9.990 2.704 1.00 0.00 C ATOM 0 H VAL A 39 -1.986 7.868 4.210 1.00 0.00 H new ATOM 0 HA VAL A 39 -3.457 9.609 6.043 1.00 0.00 H new ATOM 0 HB VAL A 39 -3.603 11.129 4.390 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -1.132 11.429 3.901 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.404 10.889 5.575 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -0.864 9.726 4.341 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -2.652 10.853 2.141 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -2.382 9.126 2.478 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -4.038 9.774 2.425 1.00 0.00 H new ATOM 549 N CYS A 40 -5.733 8.561 5.620 1.00 0.00 N ATOM 550 CA CYS A 40 -7.031 7.979 5.361 1.00 0.00 C ATOM 551 C CYS A 40 -7.956 9.062 4.878 1.00 0.00 C ATOM 552 O CYS A 40 -8.479 9.876 5.638 1.00 0.00 O ATOM 553 CB CYS A 40 -7.511 7.156 6.575 1.00 0.00 C ATOM 554 SG CYS A 40 -8.259 5.505 6.318 1.00 0.00 S ATOM 0 H CYS A 40 -5.616 8.926 6.565 1.00 0.00 H new ATOM 0 HA CYS A 40 -6.996 7.244 4.557 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -6.656 7.026 7.238 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -8.240 7.763 7.111 1.00 0.00 H new ATOM 559 N ALA A 41 -8.060 9.194 3.548 1.00 0.00 N ATOM 560 CA ALA A 41 -8.783 10.282 2.934 1.00 0.00 C ATOM 561 C ALA A 41 -10.274 10.268 3.160 1.00 0.00 C ATOM 562 O ALA A 41 -10.923 9.227 3.171 1.00 0.00 O ATOM 563 CB ALA A 41 -8.466 10.459 1.447 1.00 0.00 C ATOM 0 H ALA A 41 -7.642 8.544 2.882 1.00 0.00 H new ATOM 0 HA ALA A 41 -8.405 11.154 3.468 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -9.043 11.293 1.049 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -7.402 10.662 1.323 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -8.726 9.548 0.908 1.00 0.00 H new ATOM 569 N TYR A 42 -10.817 11.486 3.244 1.00 0.00 N ATOM 570 CA TYR A 42 -12.095 11.924 3.754 1.00 0.00 C ATOM 571 C TYR A 42 -13.211 11.785 2.742 1.00 0.00 C ATOM 572 O TYR A 42 -14.382 12.067 2.988 1.00 0.00 O ATOM 573 CB TYR A 42 -11.907 13.444 4.068 1.00 0.00 C ATOM 574 CG TYR A 42 -11.273 14.195 2.899 1.00 0.00 C ATOM 575 CD1 TYR A 42 -12.081 14.639 1.839 1.00 0.00 C ATOM 576 CD2 TYR A 42 -9.874 14.345 2.780 1.00 0.00 C ATOM 577 CE1 TYR A 42 -11.516 15.184 0.682 1.00 0.00 C ATOM 578 CE2 TYR A 42 -9.308 14.849 1.601 1.00 0.00 C ATOM 579 CZ TYR A 42 -10.130 15.261 0.550 1.00 0.00 C ATOM 580 OH TYR A 42 -9.554 15.766 -0.632 1.00 0.00 O ATOM 0 H TYR A 42 -10.286 12.288 2.906 1.00 0.00 H new ATOM 0 HA TYR A 42 -12.376 11.319 4.616 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -12.874 13.888 4.302 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -11.281 13.557 4.953 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -13.155 14.558 1.919 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -9.234 14.069 3.605 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -12.154 15.546 -0.111 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -8.235 14.919 1.505 1.00 0.00 H new ATOM 0 HH TYR A 42 -8.577 15.749 -0.553 1.00 0.00 H new ATOM 590 N SER A 43 -12.787 11.381 1.553 1.00 0.00 N ATOM 591 CA SER A 43 -13.489 11.239 0.308 1.00 0.00 C ATOM 592 C SER A 43 -14.649 10.287 0.315 1.00 0.00 C ATOM 593 O SER A 43 -14.897 9.528 1.249 1.00 0.00 O ATOM 594 CB SER A 43 -12.492 10.819 -0.796 1.00 0.00 C ATOM 595 OG SER A 43 -11.444 11.790 -0.865 1.00 0.00 O ATOM 0 H SER A 43 -11.810 11.112 1.437 1.00 0.00 H new ATOM 0 HA SER A 43 -13.927 12.219 0.117 1.00 0.00 H new ATOM 0 HB2 SER A 43 -12.080 9.834 -0.577 1.00 0.00 H new ATOM 0 HB3 SER A 43 -13.002 10.745 -1.757 1.00 0.00 H new ATOM 0 HG SER A 43 -10.805 11.532 -1.562 1.00 0.00 H new ATOM 601 N ASN A 44 -15.453 10.378 -0.743 1.00 0.00 N ATOM 602 CA ASN A 44 -16.575 9.518 -1.025 1.00 0.00 C ATOM 603 C ASN A 44 -16.237 8.292 -1.883 1.00 0.00 C ATOM 604 O ASN A 44 -16.013 8.447 -3.084 1.00 0.00 O ATOM 605 CB ASN A 44 -17.686 10.375 -1.680 1.00 0.00 C ATOM 606 CG ASN A 44 -19.041 9.698 -1.582 1.00 0.00 C ATOM 607 OD1 ASN A 44 -19.433 8.939 -2.471 1.00 0.00 O ATOM 608 ND2 ASN A 44 -19.809 9.950 -0.501 1.00 0.00 N ATOM 0 H ASN A 44 -15.323 11.095 -1.457 1.00 0.00 H new ATOM 0 HA ASN A 44 -16.913 9.096 -0.079 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -17.729 11.350 -1.194 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -17.441 10.551 -2.727 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -20.725 9.511 -0.413 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -19.473 10.580 0.228 1.00 0.00 H new ATOM 615 N PRO A 45 -16.252 7.066 -1.395 1.00 0.00 N ATOM 616 CA PRO A 45 -15.950 6.661 -0.026 1.00 0.00 C ATOM 617 C PRO A 45 -14.457 6.790 0.307 1.00 0.00 C ATOM 618 O PRO A 45 -13.720 7.243 -0.576 1.00 0.00 O ATOM 619 CB PRO A 45 -16.429 5.196 0.008 1.00 0.00 C ATOM 620 CG PRO A 45 -17.440 5.092 -1.132 1.00 0.00 C ATOM 621 CD PRO A 45 -16.787 5.967 -2.191 1.00 0.00 C ATOM 0 HA PRO A 45 -16.436 7.289 0.720 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -15.599 4.504 -0.135 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -16.886 4.951 0.967 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -17.572 4.065 -1.472 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -18.424 5.461 -0.843 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -16.003 5.436 -2.731 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -17.506 6.314 -2.933 1.00 0.00 H new ATOM 629 N PRO A 46 -13.976 6.468 1.514 1.00 0.00 N ATOM 630 CA PRO A 46 -12.612 6.797 1.923 1.00 0.00 C ATOM 631 C PRO A 46 -11.478 6.159 1.157 1.00 0.00 C ATOM 632 O PRO A 46 -11.573 5.022 0.702 1.00 0.00 O ATOM 633 CB PRO A 46 -12.569 6.382 3.391 1.00 0.00 C ATOM 634 CG PRO A 46 -13.966 6.760 3.859 1.00 0.00 C ATOM 635 CD PRO A 46 -14.836 6.302 2.690 1.00 0.00 C ATOM 0 HA PRO A 46 -12.435 7.854 1.722 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -12.372 5.317 3.510 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -11.794 6.913 3.944 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -14.234 6.256 4.787 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -14.058 7.831 4.040 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -15.151 5.265 2.810 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -15.742 6.903 2.609 1.00 0.00 H new ATOM 643 N GLN A 47 -10.378 6.917 1.016 1.00 0.00 N ATOM 644 CA GLN A 47 -9.279 6.577 0.130 1.00 0.00 C ATOM 645 C GLN A 47 -7.955 6.671 0.851 1.00 0.00 C ATOM 646 O GLN A 47 -7.229 7.660 0.837 1.00 0.00 O ATOM 647 CB GLN A 47 -9.300 7.441 -1.149 1.00 0.00 C ATOM 648 CG GLN A 47 -10.469 7.081 -2.095 1.00 0.00 C ATOM 649 CD GLN A 47 -10.473 5.633 -2.589 1.00 0.00 C ATOM 650 OE1 GLN A 47 -11.463 4.904 -2.486 1.00 0.00 O ATOM 651 NE2 GLN A 47 -9.356 5.194 -3.203 1.00 0.00 N ATOM 0 H GLN A 47 -10.236 7.790 1.524 1.00 0.00 H new ATOM 0 HA GLN A 47 -9.407 5.541 -0.183 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -9.374 8.492 -0.871 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -8.357 7.318 -1.681 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -11.409 7.276 -1.579 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -10.436 7.745 -2.959 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -8.544 5.806 -3.282 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -9.323 4.250 -3.588 1.00 0.00 H new ATOM 660 N CYS A 48 -7.664 5.613 1.594 1.00 0.00 N ATOM 661 CA CYS A 48 -6.539 5.419 2.466 1.00 0.00 C ATOM 662 C CYS A 48 -5.254 5.004 1.795 1.00 0.00 C ATOM 663 O CYS A 48 -5.200 3.973 1.117 1.00 0.00 O ATOM 664 CB CYS A 48 -6.960 4.586 3.684 1.00 0.00 C ATOM 665 SG CYS A 48 -8.546 5.229 4.337 1.00 0.00 S ATOM 0 H CYS A 48 -8.275 4.797 1.593 1.00 0.00 H new ATOM 0 HA CYS A 48 -6.244 6.400 2.837 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -7.067 3.538 3.403 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -6.190 4.632 4.455 1.00 0.00 H new ATOM 670 N GLN A 49 -4.199 5.822 1.962 1.00 0.00 N ATOM 671 CA GLN A 49 -2.967 5.709 1.221 1.00 0.00 C ATOM 672 C GLN A 49 -1.725 5.622 2.077 1.00 0.00 C ATOM 673 O GLN A 49 -1.415 6.532 2.844 1.00 0.00 O ATOM 674 CB GLN A 49 -2.835 6.937 0.295 1.00 0.00 C ATOM 675 CG GLN A 49 -2.522 6.597 -1.169 1.00 0.00 C ATOM 676 CD GLN A 49 -1.169 5.923 -1.368 1.00 0.00 C ATOM 677 OE1 GLN A 49 -0.131 6.554 -1.572 1.00 0.00 O ATOM 678 NE2 GLN A 49 -1.193 4.579 -1.298 1.00 0.00 N ATOM 0 H GLN A 49 -4.197 6.590 2.634 1.00 0.00 H new ATOM 0 HA GLN A 49 -3.028 4.771 0.669 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -3.764 7.506 0.332 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -2.048 7.585 0.681 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -3.304 5.943 -1.556 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -2.552 7.513 -1.759 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -2.073 4.093 -1.127 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -0.331 4.047 -1.416 1.00 0.00 H new ATOM 687 N CYS A 50 -0.945 4.542 1.908 1.00 0.00 N ATOM 688 CA CYS A 50 0.400 4.396 2.444 1.00 0.00 C ATOM 689 C CYS A 50 1.417 5.191 1.651 1.00 0.00 C ATOM 690 O CYS A 50 2.176 4.655 0.852 1.00 0.00 O ATOM 691 CB CYS A 50 0.829 2.908 2.493 1.00 0.00 C ATOM 692 SG CYS A 50 -0.040 2.033 3.821 1.00 0.00 S ATOM 0 H CYS A 50 -1.251 3.727 1.377 1.00 0.00 H new ATOM 0 HA CYS A 50 0.372 4.792 3.459 1.00 0.00 H new ATOM 0 HB2 CYS A 50 0.615 2.431 1.536 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.906 2.840 2.650 1.00 0.00 H new ATOM 697 N TYR A 51 1.426 6.509 1.905 1.00 0.00 N ATOM 698 CA TYR A 51 2.133 7.580 1.212 1.00 0.00 C ATOM 699 C TYR A 51 3.618 7.377 0.981 1.00 0.00 C ATOM 700 O TYR A 51 4.176 7.612 -0.087 1.00 0.00 O ATOM 701 CB TYR A 51 1.963 8.893 2.021 1.00 0.00 C ATOM 702 CG TYR A 51 1.569 10.033 1.138 1.00 0.00 C ATOM 703 CD1 TYR A 51 0.207 10.263 0.934 1.00 0.00 C ATOM 704 CD2 TYR A 51 2.500 10.901 0.543 1.00 0.00 C ATOM 705 CE1 TYR A 51 -0.230 11.376 0.220 1.00 0.00 C ATOM 706 CE2 TYR A 51 2.062 12.004 -0.202 1.00 0.00 C ATOM 707 CZ TYR A 51 0.694 12.267 -0.329 1.00 0.00 C ATOM 708 OH TYR A 51 0.232 13.454 -0.930 1.00 0.00 O ATOM 0 H TYR A 51 0.880 6.881 2.682 1.00 0.00 H new ATOM 0 HA TYR A 51 1.681 7.606 0.220 1.00 0.00 H new ATOM 0 HB2 TYR A 51 1.207 8.751 2.793 1.00 0.00 H new ATOM 0 HB3 TYR A 51 2.897 9.132 2.530 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -0.517 9.569 1.335 1.00 0.00 H new ATOM 0 HD2 TYR A 51 3.558 10.717 0.660 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -1.288 11.551 0.090 1.00 0.00 H new ATOM 0 HE2 TYR A 51 2.782 12.652 -0.679 1.00 0.00 H new ATOM 0 HH TYR A 51 0.995 13.970 -1.264 1.00 0.00 H new ATOM 718 N ASP A 52 4.252 7.020 2.097 1.00 0.00 N ATOM 719 CA ASP A 52 5.651 7.227 2.419 1.00 0.00 C ATOM 720 C ASP A 52 6.573 6.172 1.815 1.00 0.00 C ATOM 721 O ASP A 52 6.168 5.078 1.447 1.00 0.00 O ATOM 722 CB ASP A 52 5.704 7.309 3.981 1.00 0.00 C ATOM 723 CG ASP A 52 7.067 7.389 4.637 1.00 0.00 C ATOM 724 OD1 ASP A 52 7.639 6.438 5.133 1.00 0.00 O ATOM 725 OD2 ASP A 52 7.578 8.653 4.694 1.00 0.00 O ATOM 0 H ASP A 52 3.758 6.543 2.852 1.00 0.00 H new ATOM 0 HA ASP A 52 6.034 8.145 1.973 1.00 0.00 H new ATOM 0 HB2 ASP A 52 5.131 8.183 4.290 1.00 0.00 H new ATOM 0 HB3 ASP A 52 5.191 6.434 4.380 1.00 0.00 H new ATOM 731 N THR A 53 7.879 6.463 1.729 1.00 0.00 N ATOM 732 CA THR A 53 8.902 5.473 1.397 1.00 0.00 C ATOM 733 C THR A 53 9.190 4.548 2.565 1.00 0.00 C ATOM 734 O THR A 53 9.825 4.928 3.546 1.00 0.00 O ATOM 735 CB THR A 53 10.224 6.076 0.949 1.00 0.00 C ATOM 736 OG1 THR A 53 10.666 7.146 1.776 1.00 0.00 O ATOM 737 CG2 THR A 53 10.037 6.642 -0.461 1.00 0.00 C ATOM 0 H THR A 53 8.253 7.398 1.890 1.00 0.00 H new ATOM 0 HA THR A 53 8.474 4.920 0.561 1.00 0.00 H new ATOM 0 HB THR A 53 10.969 5.282 0.998 1.00 0.00 H new ATOM 0 HG1 THR A 53 10.537 6.906 2.718 1.00 0.00 H new ATOM 0 HG21 THR A 53 10.974 7.081 -0.804 1.00 0.00 H new ATOM 0 HG22 THR A 53 9.742 5.841 -1.139 1.00 0.00 H new ATOM 0 HG23 THR A 53 9.262 7.408 -0.446 1.00 0.00 H new ATOM 745 N HIS A 54 8.652 3.316 2.530 1.00 0.00 N ATOM 746 CA HIS A 54 8.785 2.405 3.660 1.00 0.00 C ATOM 747 C HIS A 54 8.894 0.917 3.399 1.00 0.00 C ATOM 748 O HIS A 54 9.525 0.209 4.178 1.00 0.00 O ATOM 749 CB HIS A 54 7.718 2.650 4.767 1.00 0.00 C ATOM 750 CG HIS A 54 6.262 2.522 4.435 1.00 0.00 C ATOM 751 ND1 HIS A 54 5.698 3.354 3.525 1.00 0.00 N ATOM 752 CD2 HIS A 54 5.248 1.841 5.019 1.00 0.00 C ATOM 753 CE1 HIS A 54 4.394 3.187 3.535 1.00 0.00 C ATOM 754 NE2 HIS A 54 4.085 2.268 4.433 1.00 0.00 N ATOM 0 H HIS A 54 8.129 2.940 1.739 1.00 0.00 H new ATOM 0 HA HIS A 54 9.783 2.688 3.995 1.00 0.00 H new ATOM 0 HB2 HIS A 54 7.929 1.957 5.582 1.00 0.00 H new ATOM 0 HB3 HIS A 54 7.876 3.656 5.155 1.00 0.00 H new ATOM 0 HD1 HIS A 54 6.205 4.006 2.927 1.00 0.00 H new ATOM 0 HD2 HIS A 54 5.339 1.100 5.800 1.00 0.00 H new ATOM 0 HE1 HIS A 54 3.689 3.715 2.910 1.00 0.00 H new ATOM 0 HE2 HIS A 54 3.146 1.935 4.652 1.00 0.00 H new ATOM 763 N LYS A 55 8.204 0.387 2.381 1.00 0.00 N ATOM 764 CA LYS A 55 7.654 -0.942 2.445 1.00 0.00 C ATOM 765 C LYS A 55 7.691 -1.666 1.112 1.00 0.00 C ATOM 766 O LYS A 55 7.155 -1.161 0.129 1.00 0.00 O ATOM 767 CB LYS A 55 6.208 -0.648 2.874 1.00 0.00 C ATOM 768 CG LYS A 55 5.275 -1.823 3.132 1.00 0.00 C ATOM 769 CD LYS A 55 4.435 -2.198 1.908 1.00 0.00 C ATOM 770 CE LYS A 55 3.475 -3.339 2.209 1.00 0.00 C ATOM 771 NZ LYS A 55 2.402 -2.912 3.137 1.00 0.00 N ATOM 0 H LYS A 55 8.021 0.875 1.504 1.00 0.00 H new ATOM 0 HA LYS A 55 8.208 -1.602 3.112 1.00 0.00 H new ATOM 0 HB2 LYS A 55 6.247 -0.049 3.784 1.00 0.00 H new ATOM 0 HB3 LYS A 55 5.753 -0.026 2.103 1.00 0.00 H new ATOM 0 HG2 LYS A 55 5.864 -2.687 3.440 1.00 0.00 H new ATOM 0 HG3 LYS A 55 4.611 -1.578 3.961 1.00 0.00 H new ATOM 0 HD2 LYS A 55 3.871 -1.327 1.574 1.00 0.00 H new ATOM 0 HD3 LYS A 55 5.094 -2.484 1.089 1.00 0.00 H new ATOM 0 HE2 LYS A 55 3.033 -3.699 1.280 1.00 0.00 H new ATOM 0 HE3 LYS A 55 4.024 -4.173 2.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 1.666 -3.645 3.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 2.801 -2.770 4.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 1.985 -2.021 2.799 1.00 0.00 H new ATOM 785 N PHE A 56 8.317 -2.862 1.022 1.00 0.00 N ATOM 786 CA PHE A 56 8.530 -3.529 -0.263 1.00 0.00 C ATOM 787 C PHE A 56 7.281 -4.159 -0.884 1.00 0.00 C ATOM 788 O PHE A 56 6.190 -4.172 -0.316 1.00 0.00 O ATOM 789 CB PHE A 56 9.766 -4.484 -0.277 1.00 0.00 C ATOM 790 CG PHE A 56 9.680 -5.678 0.646 1.00 0.00 C ATOM 791 CD1 PHE A 56 8.836 -6.769 0.363 1.00 0.00 C ATOM 792 CD2 PHE A 56 10.527 -5.764 1.763 1.00 0.00 C ATOM 793 CE1 PHE A 56 8.839 -7.910 1.172 1.00 0.00 C ATOM 794 CE2 PHE A 56 10.542 -6.907 2.569 1.00 0.00 C ATOM 795 CZ PHE A 56 9.694 -7.980 2.277 1.00 0.00 C ATOM 0 H PHE A 56 8.679 -3.375 1.826 1.00 0.00 H new ATOM 0 HA PHE A 56 8.777 -2.707 -0.935 1.00 0.00 H new ATOM 0 HB2 PHE A 56 9.912 -4.844 -1.295 1.00 0.00 H new ATOM 0 HB3 PHE A 56 10.652 -3.906 -0.013 1.00 0.00 H new ATOM 0 HD1 PHE A 56 8.177 -6.724 -0.491 1.00 0.00 H new ATOM 0 HD2 PHE A 56 11.176 -4.935 2.003 1.00 0.00 H new ATOM 0 HE1 PHE A 56 8.182 -8.736 0.944 1.00 0.00 H new ATOM 0 HE2 PHE A 56 11.209 -6.961 3.417 1.00 0.00 H new ATOM 0 HZ PHE A 56 9.699 -8.860 2.903 1.00 0.00 H new ATOM 805 N CYS A 57 7.393 -4.694 -2.116 1.00 0.00 N ATOM 806 CA CYS A 57 6.263 -5.284 -2.808 1.00 0.00 C ATOM 807 C CYS A 57 5.874 -6.654 -2.287 1.00 0.00 C ATOM 808 O CYS A 57 6.330 -7.707 -2.738 1.00 0.00 O ATOM 809 CB CYS A 57 6.483 -5.343 -4.334 1.00 0.00 C ATOM 810 SG CYS A 57 4.992 -5.769 -5.286 1.00 0.00 S ATOM 0 H CYS A 57 8.266 -4.723 -2.643 1.00 0.00 H new ATOM 0 HA CYS A 57 5.430 -4.614 -2.597 1.00 0.00 H new ATOM 0 HB2 CYS A 57 6.854 -4.376 -4.674 1.00 0.00 H new ATOM 0 HB3 CYS A 57 7.260 -6.076 -4.550 1.00 0.00 H new ATOM 815 N TYR A 58 4.956 -6.627 -1.319 1.00 0.00 N ATOM 816 CA TYR A 58 4.275 -7.781 -0.778 1.00 0.00 C ATOM 817 C TYR A 58 3.195 -8.279 -1.712 1.00 0.00 C ATOM 818 O TYR A 58 2.740 -7.595 -2.627 1.00 0.00 O ATOM 819 CB TYR A 58 3.612 -7.451 0.577 1.00 0.00 C ATOM 820 CG TYR A 58 4.618 -7.606 1.682 1.00 0.00 C ATOM 821 CD1 TYR A 58 5.481 -6.564 2.068 1.00 0.00 C ATOM 822 CD2 TYR A 58 4.707 -8.831 2.359 1.00 0.00 C ATOM 823 CE1 TYR A 58 6.360 -6.727 3.148 1.00 0.00 C ATOM 824 CE2 TYR A 58 5.593 -9.004 3.423 1.00 0.00 C ATOM 825 CZ TYR A 58 6.406 -7.946 3.833 1.00 0.00 C ATOM 826 OH TYR A 58 7.231 -8.109 4.960 1.00 0.00 O ATOM 0 H TYR A 58 4.661 -5.756 -0.878 1.00 0.00 H new ATOM 0 HA TYR A 58 5.034 -8.552 -0.649 1.00 0.00 H new ATOM 0 HB2 TYR A 58 3.224 -6.432 0.565 1.00 0.00 H new ATOM 0 HB3 TYR A 58 2.763 -8.113 0.749 1.00 0.00 H new ATOM 0 HD1 TYR A 58 5.466 -5.629 1.527 1.00 0.00 H new ATOM 0 HD2 TYR A 58 4.079 -9.654 2.052 1.00 0.00 H new ATOM 0 HE1 TYR A 58 7.001 -5.912 3.451 1.00 0.00 H new ATOM 0 HE2 TYR A 58 5.650 -9.956 3.929 1.00 0.00 H new ATOM 0 HH TYR A 58 7.134 -9.020 5.307 1.00 0.00 H new ATOM 836 N LYS A 59 2.790 -9.533 -1.496 1.00 0.00 N ATOM 837 CA LYS A 59 1.612 -10.180 -2.030 1.00 0.00 C ATOM 838 C LYS A 59 0.290 -9.425 -1.875 1.00 0.00 C ATOM 839 O LYS A 59 0.158 -8.500 -1.073 1.00 0.00 O ATOM 840 CB LYS A 59 1.551 -11.650 -1.559 1.00 0.00 C ATOM 841 CG LYS A 59 2.887 -12.375 -1.806 1.00 0.00 C ATOM 842 CD LYS A 59 2.814 -13.904 -1.759 1.00 0.00 C ATOM 843 CE LYS A 59 4.206 -14.540 -1.609 1.00 0.00 C ATOM 844 NZ LYS A 59 5.134 -14.101 -2.676 1.00 0.00 N ATOM 0 H LYS A 59 3.325 -10.161 -0.896 1.00 0.00 H new ATOM 0 HA LYS A 59 1.736 -10.165 -3.113 1.00 0.00 H new ATOM 0 HB2 LYS A 59 1.308 -11.684 -0.497 1.00 0.00 H new ATOM 0 HB3 LYS A 59 0.751 -12.170 -2.086 1.00 0.00 H new ATOM 0 HG2 LYS A 59 3.271 -12.075 -2.781 1.00 0.00 H new ATOM 0 HG3 LYS A 59 3.609 -12.038 -1.062 1.00 0.00 H new ATOM 0 HD2 LYS A 59 2.182 -14.212 -0.926 1.00 0.00 H new ATOM 0 HD3 LYS A 59 2.342 -14.273 -2.670 1.00 0.00 H new ATOM 0 HE2 LYS A 59 4.622 -14.277 -0.636 1.00 0.00 H new ATOM 0 HE3 LYS A 59 4.113 -15.626 -1.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 6.014 -14.652 -2.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 4.691 -14.251 -3.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 5.350 -13.091 -2.554 1.00 0.00 H new ATOM 858 N ALA A 60 -0.720 -9.811 -2.669 1.00 0.00 N ATOM 859 CA ALA A 60 -2.011 -9.164 -2.806 1.00 0.00 C ATOM 860 C ALA A 60 -2.817 -8.794 -1.557 1.00 0.00 C ATOM 861 O ALA A 60 -2.689 -9.363 -0.472 1.00 0.00 O ATOM 862 CB ALA A 60 -2.875 -10.047 -3.721 1.00 0.00 C ATOM 0 H ALA A 60 -0.641 -10.635 -3.265 1.00 0.00 H new ATOM 0 HA ALA A 60 -1.761 -8.180 -3.203 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -3.856 -9.590 -3.847 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -2.393 -10.144 -4.694 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -2.989 -11.034 -3.272 1.00 0.00 H new ATOM 868 N CYS A 61 -3.721 -7.806 -1.720 1.00 0.00 N ATOM 869 CA CYS A 61 -4.649 -7.339 -0.710 1.00 0.00 C ATOM 870 C CYS A 61 -6.090 -7.575 -1.106 1.00 0.00 C ATOM 871 O CYS A 61 -6.932 -6.682 -1.132 1.00 0.00 O ATOM 872 CB CYS A 61 -4.425 -5.843 -0.385 1.00 0.00 C ATOM 873 SG CYS A 61 -4.860 -5.501 1.354 1.00 0.00 S ATOM 0 H CYS A 61 -3.815 -7.301 -2.601 1.00 0.00 H new ATOM 0 HA CYS A 61 -4.449 -7.925 0.187 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -3.384 -5.577 -0.566 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -5.032 -5.225 -1.047 1.00 0.00 H new ATOM 878 N HIS A 62 -6.417 -8.832 -1.401 1.00 0.00 N ATOM 879 CA HIS A 62 -7.765 -9.299 -1.662 1.00 0.00 C ATOM 880 C HIS A 62 -8.299 -9.983 -0.423 1.00 0.00 C ATOM 881 O HIS A 62 -7.964 -11.127 -0.139 1.00 0.00 O ATOM 882 CB HIS A 62 -7.786 -10.284 -2.841 1.00 0.00 C ATOM 883 CG HIS A 62 -7.711 -9.595 -4.171 1.00 0.00 C ATOM 884 ND1 HIS A 62 -6.963 -8.471 -4.392 1.00 0.00 N ATOM 885 CD2 HIS A 62 -8.345 -9.881 -5.328 1.00 0.00 C ATOM 886 CE1 HIS A 62 -7.137 -8.093 -5.644 1.00 0.00 C ATOM 887 NE2 HIS A 62 -7.966 -8.936 -6.238 1.00 0.00 N ATOM 0 H HIS A 62 -5.721 -9.575 -1.466 1.00 0.00 H new ATOM 0 HA HIS A 62 -8.389 -8.443 -1.919 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -6.949 -10.975 -2.747 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -8.698 -10.880 -2.796 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -9.024 -10.703 -5.501 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -6.677 -7.234 -6.109 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -8.270 -8.888 -7.210 1.00 0.00 H new ATOM 896 N ASN A 63 -9.108 -9.269 0.381 1.00 0.00 N ATOM 897 CA ASN A 63 -9.585 -9.722 1.674 1.00 0.00 C ATOM 898 C ASN A 63 -10.472 -10.957 1.604 1.00 0.00 C ATOM 899 O ASN A 63 -10.117 -12.043 2.047 1.00 0.00 O ATOM 900 CB ASN A 63 -10.274 -8.593 2.485 1.00 0.00 C ATOM 901 CG ASN A 63 -9.442 -7.317 2.514 1.00 0.00 C ATOM 902 OD1 ASN A 63 -9.785 -6.345 1.836 1.00 0.00 O ATOM 903 ND2 ASN A 63 -8.351 -7.276 3.298 1.00 0.00 N ATOM 0 H ASN A 63 -9.449 -8.341 0.132 1.00 0.00 H new ATOM 0 HA ASN A 63 -8.683 -10.017 2.210 1.00 0.00 H new ATOM 0 HB2 ASN A 63 -11.250 -8.379 2.050 1.00 0.00 H new ATOM 0 HB3 ASN A 63 -10.448 -8.935 3.505 1.00 0.00 H new ATOM 0 HD21 ASN A 63 -7.786 -6.428 3.342 1.00 0.00 H new ATOM 0 HD22 ASN A 63 -8.088 -8.093 3.849 1.00 0.00 H new ATOM 910 N SER A 64 -11.670 -10.799 1.035 1.00 0.00 N ATOM 911 CA SER A 64 -12.701 -11.826 0.996 1.00 0.00 C ATOM 912 C SER A 64 -13.271 -11.897 -0.406 1.00 0.00 C ATOM 913 O SER A 64 -14.385 -11.456 -0.690 1.00 0.00 O ATOM 914 CB SER A 64 -13.825 -11.525 2.027 1.00 0.00 C ATOM 915 OG SER A 64 -14.828 -12.546 2.082 1.00 0.00 O ATOM 0 H SER A 64 -11.951 -9.931 0.579 1.00 0.00 H new ATOM 0 HA SER A 64 -12.260 -12.787 1.261 1.00 0.00 H new ATOM 0 HB2 SER A 64 -13.381 -11.408 3.015 1.00 0.00 H new ATOM 0 HB3 SER A 64 -14.296 -10.575 1.774 1.00 0.00 H new ATOM 0 HG SER A 64 -15.506 -12.303 2.747 1.00 0.00 H new ATOM 921 N GLU A 65 -12.492 -12.433 -1.368 1.00 0.00 N ATOM 922 CA GLU A 65 -12.915 -12.688 -2.740 1.00 0.00 C ATOM 923 C GLU A 65 -14.140 -13.566 -2.905 1.00 0.00 C ATOM 924 O GLU A 65 -14.887 -13.447 -3.877 1.00 0.00 O ATOM 925 CB GLU A 65 -11.767 -13.177 -3.659 1.00 0.00 C ATOM 926 CG GLU A 65 -11.172 -14.574 -3.363 1.00 0.00 C ATOM 927 CD GLU A 65 -10.349 -14.589 -2.092 1.00 0.00 C ATOM 928 OE1 GLU A 65 -10.693 -15.102 -1.047 1.00 0.00 O ATOM 929 OE2 GLU A 65 -9.185 -13.887 -2.225 1.00 0.00 O ATOM 0 H GLU A 65 -11.524 -12.705 -1.195 1.00 0.00 H new ATOM 0 HA GLU A 65 -13.222 -11.696 -3.070 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -12.132 -13.176 -4.686 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -10.959 -12.448 -3.607 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -11.980 -15.301 -3.279 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -10.549 -14.886 -4.201 1.00 0.00 H new ATOM 937 N ILE A 66 -14.345 -14.473 -1.948 1.00 0.00 N ATOM 938 CA ILE A 66 -15.373 -15.479 -1.950 1.00 0.00 C ATOM 939 C ILE A 66 -15.611 -15.905 -0.509 1.00 0.00 C ATOM 940 O ILE A 66 -14.784 -15.639 0.362 1.00 0.00 O ATOM 941 CB ILE A 66 -14.946 -16.651 -2.825 1.00 0.00 C ATOM 942 CG1 ILE A 66 -16.171 -17.399 -3.368 1.00 0.00 C ATOM 943 CG2 ILE A 66 -13.912 -17.561 -2.121 1.00 0.00 C ATOM 944 CD1 ILE A 66 -15.828 -18.414 -4.460 1.00 0.00 C ATOM 0 H ILE A 66 -13.760 -14.516 -1.113 1.00 0.00 H new ATOM 0 HA ILE A 66 -16.303 -15.091 -2.365 1.00 0.00 H new ATOM 0 HB ILE A 66 -14.419 -16.257 -3.694 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -16.667 -17.915 -2.546 1.00 0.00 H new ATOM 0 HG13 ILE A 66 -16.883 -16.675 -3.765 1.00 0.00 H new ATOM 0 HG21 ILE A 66 -13.639 -18.382 -2.784 1.00 0.00 H new ATOM 0 HG22 ILE A 66 -13.023 -16.980 -1.877 1.00 0.00 H new ATOM 0 HG23 ILE A 66 -14.345 -17.963 -1.205 1.00 0.00 H new ATOM 0 HD11 ILE A 66 -16.740 -18.906 -4.799 1.00 0.00 H new ATOM 0 HD12 ILE A 66 -15.359 -17.901 -5.300 1.00 0.00 H new ATOM 0 HD13 ILE A 66 -15.140 -19.159 -4.061 1.00 0.00 H new ATOM 956 N GLU A 67 -16.761 -16.561 -0.252 1.00 0.00 N ATOM 957 CA GLU A 67 -17.100 -17.200 0.986 1.00 0.00 C ATOM 958 C GLU A 67 -18.015 -18.382 0.598 1.00 0.00 C ATOM 959 O GLU A 67 -18.487 -18.415 -0.575 1.00 0.00 O ATOM 960 CB GLU A 67 -17.806 -16.259 2.002 1.00 0.00 C ATOM 961 CG GLU A 67 -18.847 -15.257 1.434 1.00 0.00 C ATOM 962 CD GLU A 67 -20.043 -15.912 0.742 1.00 0.00 C ATOM 963 OE1 GLU A 67 -20.386 -15.721 -0.410 1.00 0.00 O ATOM 964 OE2 GLU A 67 -20.783 -16.737 1.561 1.00 0.00 O ATOM 965 OXT GLU A 67 -18.246 -19.260 1.470 1.00 0.00 O ATOM 0 H GLU A 67 -17.498 -16.650 -0.952 1.00 0.00 H new ATOM 0 HA GLU A 67 -16.194 -17.519 1.501 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -18.305 -16.879 2.747 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -17.038 -15.689 2.525 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -19.212 -14.631 2.248 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -18.348 -14.598 0.724 1.00 0.00 H new TER 973 GLU A 67 HETATM 974 CL CL A 68 6.004 10.004 7.667 1.00 0.00 CL HETATM 975 CL CL A 69 -6.665 -2.495 -6.452 1.00 0.00 CL HETATM 976 CL CL A 70 -8.085 -13.210 -5.245 1.00 0.00 CL HETATM 977 CL CL A 71 -11.344 -9.311 -3.398 1.00 0.00 CL HETATM 978 CL CL A 72 1.749 -17.483 -2.769 1.00 0.00 CL HETATM 979 CL CL A 73 5.983 11.166 3.130 1.00 0.00 CL HETATM 980 CL CL A 74 -5.581 -3.784 12.382 1.00 0.00 CL HETATM 981 CL CL A 75 7.537 -3.452 7.007 1.00 0.00 CL HETATM 982 CL CL A 76 9.464 6.778 -9.433 1.00 0.00 CL HETATM 983 CL CL A 77 6.437 -11.549 0.563 1.00 0.00 CL HETATM 984 CL CL A 78 -3.374 2.129 -7.886 1.00 0.00 CL