USER MOD reduce.3.24.130724 H: found=0, std=0, add=418, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 418 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 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.982! C(o=-0.98!,f=-13!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc=-0.00702 K(o=-0.007,f=-2.3!) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot -167:sc= -5.33! USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN : amide:sc= 0.461 K(o=0.46,f=-3!) USER MOD Single : A 44 ASN : amide:sc= -3.61! C(o=-3.6!,f=-9.5!) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 54 THR OG1 : rot 75:sc= 0.163 USER MOD ----------------------------------------------------------------- ATOM 27 N PRO A 2 -7.084 -11.869 -1.025 1.00 0.00 N ATOM 28 CA PRO A 2 -8.219 -10.997 -0.708 1.00 0.00 C ATOM 29 C PRO A 2 -8.514 -9.992 -1.819 1.00 0.00 C ATOM 30 O PRO A 2 -7.610 -9.525 -2.509 1.00 0.00 O ATOM 31 CB PRO A 2 -7.764 -10.260 0.548 1.00 0.00 C ATOM 32 CG PRO A 2 -6.768 -11.156 1.191 1.00 0.00 C ATOM 33 CD PRO A 2 -6.099 -11.917 0.075 1.00 0.00 C ATOM 0 HA PRO A 2 -9.139 -11.568 -0.582 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -7.322 -9.295 0.299 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.604 -10.063 1.214 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -6.038 -10.581 1.761 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -7.253 -11.838 1.890 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -5.155 -11.456 -0.214 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -5.876 -12.943 0.368 1.00 0.00 H new ATOM 41 N ASP A 3 -9.789 -9.665 -1.986 1.00 0.00 N ATOM 42 CA ASP A 3 -10.210 -8.718 -3.013 1.00 0.00 C ATOM 43 C ASP A 3 -9.443 -7.399 -2.908 1.00 0.00 C ATOM 44 O ASP A 3 -8.954 -6.874 -3.907 1.00 0.00 O ATOM 45 CB ASP A 3 -11.714 -8.456 -2.899 1.00 0.00 C ATOM 46 CG ASP A 3 -12.531 -9.393 -3.767 1.00 0.00 C ATOM 47 OD1 ASP A 3 -12.220 -9.512 -4.971 1.00 0.00 O ATOM 48 OD2 ASP A 3 -13.483 -10.011 -3.242 1.00 0.00 O ATOM 0 H ASP A 3 -10.551 -10.042 -1.423 1.00 0.00 H new ATOM 0 HA ASP A 3 -9.989 -9.159 -3.985 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -12.022 -8.567 -1.859 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -11.923 -7.425 -3.185 1.00 0.00 H new ATOM 53 N PHE A 4 -9.354 -6.861 -1.695 1.00 0.00 N ATOM 54 CA PHE A 4 -8.671 -5.600 -1.458 1.00 0.00 C ATOM 55 C PHE A 4 -7.201 -5.652 -1.878 1.00 0.00 C ATOM 56 O PHE A 4 -6.610 -4.622 -2.203 1.00 0.00 O ATOM 57 CB PHE A 4 -8.782 -5.230 0.018 1.00 0.00 C ATOM 58 CG PHE A 4 -8.011 -6.139 0.930 1.00 0.00 C ATOM 59 CD1 PHE A 4 -6.636 -6.024 1.049 1.00 0.00 C ATOM 60 CD2 PHE A 4 -8.662 -7.112 1.666 1.00 0.00 C ATOM 61 CE1 PHE A 4 -5.927 -6.864 1.887 1.00 0.00 C ATOM 62 CE2 PHE A 4 -7.960 -7.955 2.501 1.00 0.00 C ATOM 63 CZ PHE A 4 -6.592 -7.832 2.613 1.00 0.00 C ATOM 0 H PHE A 4 -9.751 -7.285 -0.857 1.00 0.00 H new ATOM 0 HA PHE A 4 -9.154 -4.839 -2.070 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -8.428 -4.208 0.154 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -9.832 -5.245 0.309 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -6.112 -5.270 0.481 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -9.734 -7.213 1.586 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -4.855 -6.763 1.974 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -8.482 -8.712 3.067 1.00 0.00 H new ATOM 0 HZ PHE A 4 -6.041 -8.491 3.267 1.00 0.00 H new ATOM 73 N CYS A 5 -6.609 -6.845 -1.878 1.00 0.00 N ATOM 74 CA CYS A 5 -5.206 -6.980 -2.266 1.00 0.00 C ATOM 75 C CYS A 5 -4.993 -6.486 -3.694 1.00 0.00 C ATOM 76 O CYS A 5 -3.900 -6.046 -4.052 1.00 0.00 O ATOM 77 CB CYS A 5 -4.737 -8.431 -2.130 1.00 0.00 C ATOM 78 SG CYS A 5 -4.322 -8.920 -0.423 1.00 0.00 S ATOM 0 H CYS A 5 -7.069 -7.718 -1.619 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.611 -6.364 -1.592 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.518 -9.091 -2.506 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.862 -8.580 -2.763 1.00 0.00 H new ATOM 83 N LEU A 6 -6.050 -6.543 -4.501 1.00 0.00 N ATOM 84 CA LEU A 6 -5.984 -6.089 -5.887 1.00 0.00 C ATOM 85 C LEU A 6 -6.334 -4.604 -5.996 1.00 0.00 C ATOM 86 O LEU A 6 -6.788 -4.140 -7.043 1.00 0.00 O ATOM 87 CB LEU A 6 -6.937 -6.908 -6.764 1.00 0.00 C ATOM 88 CG LEU A 6 -6.977 -8.408 -6.458 1.00 0.00 C ATOM 89 CD1 LEU A 6 -8.401 -8.937 -6.557 1.00 0.00 C ATOM 90 CD2 LEU A 6 -6.056 -9.169 -7.400 1.00 0.00 C ATOM 0 H LEU A 6 -6.963 -6.899 -4.218 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.961 -6.232 -6.236 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -7.943 -6.504 -6.655 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.651 -6.774 -7.807 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.626 -8.560 -5.437 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -8.409 -10.004 -6.336 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -9.034 -8.414 -5.841 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.781 -8.772 -7.565 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -6.097 -10.233 -7.168 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.376 -9.009 -8.430 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -5.034 -8.810 -7.278 1.00 0.00 H new ATOM 102 N GLU A 7 -6.122 -3.861 -4.911 1.00 0.00 N ATOM 103 CA GLU A 7 -6.416 -2.432 -4.888 1.00 0.00 C ATOM 104 C GLU A 7 -5.130 -1.615 -5.022 1.00 0.00 C ATOM 105 O GLU A 7 -4.173 -1.828 -4.277 1.00 0.00 O ATOM 106 CB GLU A 7 -7.133 -2.068 -3.584 1.00 0.00 C ATOM 107 CG GLU A 7 -8.102 -0.906 -3.719 1.00 0.00 C ATOM 108 CD GLU A 7 -8.164 -0.056 -2.465 1.00 0.00 C ATOM 109 OE1 GLU A 7 -7.116 0.103 -1.805 1.00 0.00 O ATOM 110 OE2 GLU A 7 -9.261 0.444 -2.138 1.00 0.00 O ATOM 0 H GLU A 7 -5.747 -4.227 -4.036 1.00 0.00 H new ATOM 0 HA GLU A 7 -7.064 -2.198 -5.732 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -7.676 -2.941 -3.223 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -6.388 -1.821 -2.828 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -7.803 -0.283 -4.562 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -9.097 -1.290 -3.944 1.00 0.00 H new ATOM 117 N PRO A 8 -5.086 -0.661 -5.973 1.00 0.00 N ATOM 118 CA PRO A 8 -3.904 0.178 -6.186 1.00 0.00 C ATOM 119 C PRO A 8 -3.719 1.219 -5.084 1.00 0.00 C ATOM 120 O PRO A 8 -4.683 1.638 -4.443 1.00 0.00 O ATOM 121 CB PRO A 8 -4.191 0.860 -7.523 1.00 0.00 C ATOM 122 CG PRO A 8 -5.676 0.910 -7.609 1.00 0.00 C ATOM 123 CD PRO A 8 -6.179 -0.324 -6.908 1.00 0.00 C ATOM 0 HA PRO A 8 -2.984 -0.407 -6.178 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -3.758 1.860 -7.559 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -3.765 0.298 -8.354 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.063 1.812 -7.135 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.005 0.929 -8.648 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -7.113 -0.133 -6.380 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.370 -1.135 -7.611 1.00 0.00 H new ATOM 131 N PRO A 9 -2.468 1.660 -4.861 1.00 0.00 N ATOM 132 CA PRO A 9 -2.151 2.662 -3.836 1.00 0.00 C ATOM 133 C PRO A 9 -2.773 4.024 -4.139 1.00 0.00 C ATOM 134 O PRO A 9 -2.877 4.424 -5.298 1.00 0.00 O ATOM 135 CB PRO A 9 -0.622 2.743 -3.876 1.00 0.00 C ATOM 136 CG PRO A 9 -0.250 2.269 -5.238 1.00 0.00 C ATOM 137 CD PRO A 9 -1.267 1.224 -5.598 1.00 0.00 C ATOM 0 HA PRO A 9 -2.548 2.385 -2.859 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.275 3.762 -3.704 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.173 2.119 -3.104 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -0.262 3.090 -5.955 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.758 1.854 -5.246 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.445 1.187 -6.673 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -0.947 0.228 -5.294 1.00 0.00 H new ATOM 145 N TYR A 10 -3.192 4.726 -3.089 1.00 0.00 N ATOM 146 CA TYR A 10 -3.815 6.042 -3.237 1.00 0.00 C ATOM 147 C TYR A 10 -2.935 7.139 -2.644 1.00 0.00 C ATOM 148 O TYR A 10 -3.099 7.525 -1.487 1.00 0.00 O ATOM 149 CB TYR A 10 -5.184 6.049 -2.555 1.00 0.00 C ATOM 150 CG TYR A 10 -6.238 6.822 -3.316 1.00 0.00 C ATOM 151 CD1 TYR A 10 -6.720 6.361 -4.535 1.00 0.00 C ATOM 152 CD2 TYR A 10 -6.746 8.016 -2.818 1.00 0.00 C ATOM 153 CE1 TYR A 10 -7.677 7.070 -5.238 1.00 0.00 C ATOM 154 CE2 TYR A 10 -7.703 8.731 -3.516 1.00 0.00 C ATOM 155 CZ TYR A 10 -8.165 8.254 -4.724 1.00 0.00 C ATOM 156 OH TYR A 10 -9.117 8.962 -5.421 1.00 0.00 O ATOM 0 H TYR A 10 -3.112 4.406 -2.124 1.00 0.00 H new ATOM 0 HA TYR A 10 -3.937 6.242 -4.302 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -5.522 5.021 -2.427 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -5.081 6.477 -1.558 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -6.341 5.434 -4.940 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -6.388 8.392 -1.871 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.041 6.699 -6.185 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -8.086 9.658 -3.116 1.00 0.00 H new ATOM 0 HH TYR A 10 -9.354 9.771 -4.921 1.00 0.00 H new ATOM 166 N THR A 11 -2.008 7.644 -3.451 1.00 0.00 N ATOM 167 CA THR A 11 -1.103 8.704 -3.020 1.00 0.00 C ATOM 168 C THR A 11 -1.858 10.011 -2.777 1.00 0.00 C ATOM 169 O THR A 11 -1.320 10.945 -2.184 1.00 0.00 O ATOM 170 CB THR A 11 -0.029 8.932 -4.085 1.00 0.00 C ATOM 171 OG1 THR A 11 0.643 7.724 -4.391 1.00 0.00 O ATOM 172 CG2 THR A 11 1.014 9.951 -3.680 1.00 0.00 C ATOM 0 H THR A 11 -1.863 7.334 -4.412 1.00 0.00 H new ATOM 0 HA THR A 11 -0.640 8.392 -2.084 1.00 0.00 H new ATOM 0 HB THR A 11 -0.565 9.314 -4.954 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.324 7.893 -5.075 1.00 0.00 H new ATOM 0 HG21 THR A 11 1.744 10.063 -4.482 1.00 0.00 H new ATOM 0 HG22 THR A 11 0.532 10.910 -3.492 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.519 9.615 -2.774 1.00 0.00 H new ATOM 180 N GLY A 12 -3.106 10.074 -3.241 1.00 0.00 N ATOM 181 CA GLY A 12 -3.910 11.256 -3.065 1.00 0.00 C ATOM 182 C GLY A 12 -3.256 12.512 -3.621 1.00 0.00 C ATOM 183 O GLY A 12 -2.060 12.514 -3.914 1.00 0.00 O ATOM 0 H GLY A 12 -3.571 9.315 -3.739 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.873 11.109 -3.553 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -4.109 11.397 -2.003 1.00 0.00 H new ATOM 187 N PRO A 13 -4.026 13.603 -3.791 1.00 0.00 N ATOM 188 CA PRO A 13 -3.507 14.866 -4.330 1.00 0.00 C ATOM 189 C PRO A 13 -2.624 15.624 -3.341 1.00 0.00 C ATOM 190 O PRO A 13 -2.015 16.633 -3.696 1.00 0.00 O ATOM 191 CB PRO A 13 -4.773 15.669 -4.632 1.00 0.00 C ATOM 192 CG PRO A 13 -5.785 15.148 -3.674 1.00 0.00 C ATOM 193 CD PRO A 13 -5.469 13.688 -3.485 1.00 0.00 C ATOM 0 HA PRO A 13 -2.868 14.695 -5.196 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -4.608 16.737 -4.492 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -5.095 15.529 -5.664 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -5.736 15.683 -2.726 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -6.795 15.281 -4.063 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -5.683 13.360 -2.468 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.058 13.060 -4.153 1.00 0.00 H new ATOM 201 N CYS A 14 -2.559 15.143 -2.104 1.00 0.00 N ATOM 202 CA CYS A 14 -1.748 15.789 -1.075 1.00 0.00 C ATOM 203 C CYS A 14 -0.304 15.955 -1.531 1.00 0.00 C ATOM 204 O CYS A 14 0.078 15.504 -2.611 1.00 0.00 O ATOM 205 CB CYS A 14 -1.799 14.988 0.223 1.00 0.00 C ATOM 206 SG CYS A 14 -3.233 15.381 1.275 1.00 0.00 S ATOM 0 H CYS A 14 -3.056 14.310 -1.789 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.163 16.781 -0.898 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.817 13.925 -0.018 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.885 15.171 0.788 1.00 0.00 H new ATOM 211 N ARG A 15 0.485 16.627 -0.704 1.00 0.00 N ATOM 212 CA ARG A 15 1.887 16.884 -1.021 1.00 0.00 C ATOM 213 C ARG A 15 2.828 16.326 0.050 1.00 0.00 C ATOM 214 O ARG A 15 3.892 16.891 0.302 1.00 0.00 O ATOM 215 CB ARG A 15 2.115 18.389 -1.188 1.00 0.00 C ATOM 216 CG ARG A 15 2.335 18.812 -2.632 1.00 0.00 C ATOM 217 CD ARG A 15 1.366 19.906 -3.056 1.00 0.00 C ATOM 218 NE ARG A 15 2.061 21.083 -3.572 1.00 0.00 N ATOM 219 CZ ARG A 15 1.502 21.981 -4.380 1.00 0.00 C ATOM 220 NH1 ARG A 15 0.237 21.845 -4.760 1.00 0.00 N ATOM 221 NH2 ARG A 15 2.207 23.020 -4.807 1.00 0.00 N ATOM 0 H ARG A 15 0.180 17.005 0.193 1.00 0.00 H new ATOM 0 HA ARG A 15 2.115 16.372 -1.956 1.00 0.00 H new ATOM 0 HB2 ARG A 15 1.255 18.926 -0.787 1.00 0.00 H new ATOM 0 HB3 ARG A 15 2.980 18.686 -0.595 1.00 0.00 H new ATOM 0 HG2 ARG A 15 3.359 19.166 -2.755 1.00 0.00 H new ATOM 0 HG3 ARG A 15 2.216 17.948 -3.286 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.693 19.518 -3.821 1.00 0.00 H new ATOM 0 HD3 ARG A 15 0.749 20.194 -2.205 1.00 0.00 H new ATOM 0 HE ARG A 15 3.033 21.225 -3.297 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.311 21.050 -4.433 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -0.187 22.536 -5.379 1.00 0.00 H new ATOM 0 HH21 ARG A 15 3.178 23.131 -4.516 1.00 0.00 H new ATOM 0 HH22 ARG A 15 1.778 23.708 -5.426 1.00 0.00 H new ATOM 235 N VAL A 16 2.444 15.211 0.662 1.00 0.00 N ATOM 236 CA VAL A 16 3.275 14.583 1.689 1.00 0.00 C ATOM 237 C VAL A 16 4.209 13.544 1.062 1.00 0.00 C ATOM 238 O VAL A 16 4.190 13.335 -0.151 1.00 0.00 O ATOM 239 CB VAL A 16 2.430 13.901 2.795 1.00 0.00 C ATOM 240 CG1 VAL A 16 3.194 13.872 4.110 1.00 0.00 C ATOM 241 CG2 VAL A 16 1.087 14.600 2.982 1.00 0.00 C ATOM 0 H VAL A 16 1.569 14.724 0.468 1.00 0.00 H new ATOM 0 HA VAL A 16 3.858 15.381 2.150 1.00 0.00 H new ATOM 0 HB VAL A 16 2.235 12.877 2.476 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.585 13.390 4.874 1.00 0.00 H new ATOM 0 HG12 VAL A 16 4.121 13.314 3.980 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.424 14.891 4.420 1.00 0.00 H new ATOM 0 HG21 VAL A 16 0.520 14.096 3.765 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.254 15.639 3.267 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.526 14.565 2.048 1.00 0.00 H new ATOM 251 N ARG A 17 5.032 12.906 1.892 1.00 0.00 N ATOM 252 CA ARG A 17 5.975 11.895 1.420 1.00 0.00 C ATOM 253 C ARG A 17 6.006 10.710 2.383 1.00 0.00 C ATOM 254 O ARG A 17 6.942 10.554 3.168 1.00 0.00 O ATOM 255 CB ARG A 17 7.376 12.498 1.275 1.00 0.00 C ATOM 256 CG ARG A 17 7.874 12.537 -0.163 1.00 0.00 C ATOM 257 CD ARG A 17 8.295 13.939 -0.571 1.00 0.00 C ATOM 258 NE ARG A 17 9.507 14.371 0.121 1.00 0.00 N ATOM 259 CZ ARG A 17 9.779 15.639 0.425 1.00 0.00 C ATOM 260 NH1 ARG A 17 8.938 16.608 0.086 1.00 0.00 N ATOM 261 NH2 ARG A 17 10.901 15.939 1.065 1.00 0.00 N ATOM 0 H ARG A 17 5.064 13.072 2.898 1.00 0.00 H new ATOM 0 HA ARG A 17 5.646 11.543 0.442 1.00 0.00 H new ATOM 0 HB2 ARG A 17 7.370 13.511 1.677 1.00 0.00 H new ATOM 0 HB3 ARG A 17 8.076 11.920 1.878 1.00 0.00 H new ATOM 0 HG2 ARG A 17 8.718 11.856 -0.275 1.00 0.00 H new ATOM 0 HG3 ARG A 17 7.088 12.184 -0.831 1.00 0.00 H new ATOM 0 HD2 ARG A 17 8.463 13.968 -1.648 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.486 14.637 -0.355 1.00 0.00 H new ATOM 0 HE ARG A 17 10.186 13.658 0.388 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.076 16.384 -0.411 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.154 17.576 0.323 1.00 0.00 H new ATOM 0 HH21 ARG A 17 11.554 15.199 1.324 1.00 0.00 H new ATOM 0 HH22 ARG A 17 11.111 16.909 1.299 1.00 0.00 H new ATOM 275 N ILE A 18 4.970 9.880 2.314 1.00 0.00 N ATOM 276 CA ILE A 18 4.852 8.711 3.175 1.00 0.00 C ATOM 277 C ILE A 18 5.122 7.426 2.400 1.00 0.00 C ATOM 278 O ILE A 18 4.350 7.043 1.522 1.00 0.00 O ATOM 279 CB ILE A 18 3.441 8.645 3.809 1.00 0.00 C ATOM 280 CG1 ILE A 18 3.209 9.863 4.708 1.00 0.00 C ATOM 281 CG2 ILE A 18 3.240 7.354 4.597 1.00 0.00 C ATOM 282 CD1 ILE A 18 1.925 9.797 5.510 1.00 0.00 C ATOM 0 H ILE A 18 4.193 9.999 1.663 1.00 0.00 H new ATOM 0 HA ILE A 18 5.599 8.806 3.963 1.00 0.00 H new ATOM 0 HB ILE A 18 2.710 8.655 3.001 1.00 0.00 H new ATOM 0 HG12 ILE A 18 4.050 9.962 5.394 1.00 0.00 H new ATOM 0 HG13 ILE A 18 3.195 10.761 4.090 1.00 0.00 H new ATOM 0 HG21 ILE A 18 2.239 7.343 5.028 1.00 0.00 H new ATOM 0 HG22 ILE A 18 3.358 6.499 3.931 1.00 0.00 H new ATOM 0 HG23 ILE A 18 3.979 7.297 5.396 1.00 0.00 H new ATOM 0 HD11 ILE A 18 1.831 10.694 6.122 1.00 0.00 H new ATOM 0 HD12 ILE A 18 1.075 9.730 4.831 1.00 0.00 H new ATOM 0 HD13 ILE A 18 1.944 8.919 6.155 1.00 0.00 H new ATOM 294 N ILE A 19 6.217 6.756 2.740 1.00 0.00 N ATOM 295 CA ILE A 19 6.578 5.511 2.093 1.00 0.00 C ATOM 296 C ILE A 19 5.670 4.392 2.588 1.00 0.00 C ATOM 297 O ILE A 19 6.008 3.669 3.524 1.00 0.00 O ATOM 298 CB ILE A 19 8.048 5.147 2.378 1.00 0.00 C ATOM 299 CG1 ILE A 19 8.977 6.275 1.919 1.00 0.00 C ATOM 300 CG2 ILE A 19 8.424 3.832 1.707 1.00 0.00 C ATOM 301 CD1 ILE A 19 8.999 6.474 0.418 1.00 0.00 C ATOM 0 H ILE A 19 6.869 7.060 3.463 1.00 0.00 H new ATOM 0 HA ILE A 19 6.456 5.636 1.017 1.00 0.00 H new ATOM 0 HB ILE A 19 8.165 5.020 3.454 1.00 0.00 H new ATOM 0 HG12 ILE A 19 8.667 7.205 2.395 1.00 0.00 H new ATOM 0 HG13 ILE A 19 9.989 6.063 2.263 1.00 0.00 H new ATOM 0 HG21 ILE A 19 9.466 3.598 1.924 1.00 0.00 H new ATOM 0 HG22 ILE A 19 7.786 3.034 2.087 1.00 0.00 H new ATOM 0 HG23 ILE A 19 8.289 3.922 0.629 1.00 0.00 H new ATOM 0 HD11 ILE A 19 9.679 7.289 0.169 1.00 0.00 H new ATOM 0 HD12 ILE A 19 9.338 5.558 -0.066 1.00 0.00 H new ATOM 0 HD13 ILE A 19 7.996 6.718 0.069 1.00 0.00 H new ATOM 313 N ARG A 20 4.509 4.270 1.960 1.00 0.00 N ATOM 314 CA ARG A 20 3.539 3.250 2.344 1.00 0.00 C ATOM 315 C ARG A 20 3.825 1.931 1.646 1.00 0.00 C ATOM 316 O ARG A 20 4.687 1.855 0.771 1.00 0.00 O ATOM 317 CB ARG A 20 2.117 3.712 2.026 1.00 0.00 C ATOM 318 CG ARG A 20 1.499 4.580 3.109 1.00 0.00 C ATOM 319 CD ARG A 20 1.300 3.804 4.401 1.00 0.00 C ATOM 320 NE ARG A 20 1.533 4.633 5.583 1.00 0.00 N ATOM 321 CZ ARG A 20 0.569 5.254 6.263 1.00 0.00 C ATOM 322 NH1 ARG A 20 -0.698 5.162 5.877 1.00 0.00 N ATOM 323 NH2 ARG A 20 0.877 5.975 7.333 1.00 0.00 N ATOM 0 H ARG A 20 4.215 4.863 1.184 1.00 0.00 H new ATOM 0 HA ARG A 20 3.628 3.096 3.419 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.127 4.268 1.089 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.486 2.837 1.871 1.00 0.00 H new ATOM 0 HG2 ARG A 20 2.140 5.441 3.296 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.540 4.966 2.764 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.285 3.407 4.432 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.977 2.950 4.418 1.00 0.00 H new ATOM 0 HE ARG A 20 2.494 4.743 5.908 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -0.941 4.612 5.053 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -1.428 5.641 6.404 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.849 6.053 7.633 1.00 0.00 H new ATOM 0 HH22 ARG A 20 0.142 6.452 7.856 1.00 0.00 H new ATOM 337 N TYR A 21 3.096 0.891 2.049 1.00 0.00 N ATOM 338 CA TYR A 21 3.269 -0.438 1.478 1.00 0.00 C ATOM 339 C TYR A 21 1.977 -0.927 0.826 1.00 0.00 C ATOM 340 O TYR A 21 0.882 -0.644 1.314 1.00 0.00 O ATOM 341 CB TYR A 21 3.666 -1.418 2.582 1.00 0.00 C ATOM 342 CG TYR A 21 5.093 -1.280 3.062 1.00 0.00 C ATOM 343 CD1 TYR A 21 6.143 -1.856 2.358 1.00 0.00 C ATOM 344 CD2 TYR A 21 5.387 -0.587 4.229 1.00 0.00 C ATOM 345 CE1 TYR A 21 7.446 -1.742 2.803 1.00 0.00 C ATOM 346 CE2 TYR A 21 6.687 -0.471 4.680 1.00 0.00 C ATOM 347 CZ TYR A 21 7.712 -1.050 3.965 1.00 0.00 C ATOM 348 OH TYR A 21 9.008 -0.938 4.413 1.00 0.00 O ATOM 0 H TYR A 21 2.378 0.947 2.772 1.00 0.00 H new ATOM 0 HA TYR A 21 4.048 -0.384 0.718 1.00 0.00 H new ATOM 0 HB2 TYR A 21 2.996 -1.280 3.431 1.00 0.00 H new ATOM 0 HB3 TYR A 21 3.515 -2.435 2.219 1.00 0.00 H new ATOM 0 HD1 TYR A 21 5.938 -2.401 1.449 1.00 0.00 H new ATOM 0 HD2 TYR A 21 4.586 -0.132 4.793 1.00 0.00 H new ATOM 0 HE1 TYR A 21 8.252 -2.193 2.243 1.00 0.00 H new ATOM 0 HE2 TYR A 21 6.899 0.071 5.589 1.00 0.00 H new ATOM 0 HH TYR A 21 9.023 -0.419 5.244 1.00 0.00 H new ATOM 358 N PHE A 22 2.108 -1.682 -0.261 1.00 0.00 N ATOM 359 CA PHE A 22 0.945 -2.231 -0.953 1.00 0.00 C ATOM 360 C PHE A 22 1.295 -3.541 -1.636 1.00 0.00 C ATOM 361 O PHE A 22 2.458 -3.928 -1.700 1.00 0.00 O ATOM 362 CB PHE A 22 0.391 -1.246 -1.983 1.00 0.00 C ATOM 363 CG PHE A 22 1.173 -1.193 -3.269 1.00 0.00 C ATOM 364 CD1 PHE A 22 2.449 -0.649 -3.303 1.00 0.00 C ATOM 365 CD2 PHE A 22 0.631 -1.695 -4.443 1.00 0.00 C ATOM 366 CE1 PHE A 22 3.169 -0.608 -4.485 1.00 0.00 C ATOM 367 CE2 PHE A 22 1.347 -1.659 -5.627 1.00 0.00 C ATOM 368 CZ PHE A 22 2.616 -1.114 -5.648 1.00 0.00 C ATOM 0 H PHE A 22 3.005 -1.927 -0.681 1.00 0.00 H new ATOM 0 HA PHE A 22 0.176 -2.413 -0.202 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.641 -1.516 -2.209 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.371 -0.249 -1.542 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.885 -0.253 -2.398 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.362 -2.119 -4.433 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.161 -0.182 -4.499 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.914 -2.056 -6.533 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.176 -1.083 -6.571 1.00 0.00 H new ATOM 378 N TYR A 23 0.277 -4.205 -2.159 1.00 0.00 N ATOM 379 CA TYR A 23 0.465 -5.480 -2.854 1.00 0.00 C ATOM 380 C TYR A 23 0.455 -5.279 -4.368 1.00 0.00 C ATOM 381 O TYR A 23 -0.607 -5.160 -4.980 1.00 0.00 O ATOM 382 CB TYR A 23 -0.632 -6.471 -2.459 1.00 0.00 C ATOM 383 CG TYR A 23 -0.488 -7.811 -3.143 1.00 0.00 C ATOM 384 CD1 TYR A 23 0.581 -8.649 -2.850 1.00 0.00 C ATOM 385 CD2 TYR A 23 -1.409 -8.230 -4.094 1.00 0.00 C ATOM 386 CE1 TYR A 23 0.727 -9.866 -3.487 1.00 0.00 C ATOM 387 CE2 TYR A 23 -1.271 -9.448 -4.732 1.00 0.00 C ATOM 388 CZ TYR A 23 -0.201 -10.262 -4.426 1.00 0.00 C ATOM 389 OH TYR A 23 -0.058 -11.473 -5.060 1.00 0.00 O ATOM 0 H TYR A 23 -0.691 -3.887 -2.118 1.00 0.00 H new ATOM 0 HA TYR A 23 1.434 -5.883 -2.560 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -0.612 -6.616 -1.379 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -1.605 -6.046 -2.705 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.309 -8.344 -2.113 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -2.247 -7.594 -4.339 1.00 0.00 H new ATOM 0 HE1 TYR A 23 1.565 -10.505 -3.250 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.998 -9.761 -5.467 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.797 -11.601 -5.691 1.00 0.00 H new ATOM 399 N ASN A 24 1.640 -5.256 -4.969 1.00 0.00 N ATOM 400 CA ASN A 24 1.765 -5.082 -6.408 1.00 0.00 C ATOM 401 C ASN A 24 1.345 -6.360 -7.137 1.00 0.00 C ATOM 402 O ASN A 24 1.876 -7.437 -6.874 1.00 0.00 O ATOM 403 CB ASN A 24 3.206 -4.705 -6.752 1.00 0.00 C ATOM 404 CG ASN A 24 3.355 -4.205 -8.173 1.00 0.00 C ATOM 405 OD1 ASN A 24 2.919 -4.857 -9.118 1.00 0.00 O ATOM 406 ND2 ASN A 24 3.976 -3.042 -8.331 1.00 0.00 N ATOM 0 H ASN A 24 2.529 -5.356 -4.478 1.00 0.00 H new ATOM 0 HA ASN A 24 1.105 -4.279 -6.734 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.550 -3.935 -6.062 1.00 0.00 H new ATOM 0 HB3 ASN A 24 3.849 -5.573 -6.607 1.00 0.00 H new ATOM 0 HD21 ASN A 24 4.107 -2.657 -9.266 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.322 -2.534 -7.517 1.00 0.00 H new ATOM 413 N ALA A 25 0.371 -6.235 -8.040 1.00 0.00 N ATOM 414 CA ALA A 25 -0.138 -7.385 -8.788 1.00 0.00 C ATOM 415 C ALA A 25 0.699 -7.696 -10.030 1.00 0.00 C ATOM 416 O ALA A 25 0.297 -8.502 -10.869 1.00 0.00 O ATOM 417 CB ALA A 25 -1.590 -7.153 -9.179 1.00 0.00 C ATOM 0 H ALA A 25 -0.080 -5.350 -8.271 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.068 -8.252 -8.131 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.959 -8.015 -9.735 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -2.191 -7.016 -8.280 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.661 -6.261 -9.802 1.00 0.00 H new ATOM 423 N LYS A 26 1.872 -7.081 -10.128 1.00 0.00 N ATOM 424 CA LYS A 26 2.778 -7.315 -11.250 1.00 0.00 C ATOM 425 C LYS A 26 3.993 -8.069 -10.743 1.00 0.00 C ATOM 426 O LYS A 26 4.475 -9.009 -11.376 1.00 0.00 O ATOM 427 CB LYS A 26 3.211 -5.994 -11.894 1.00 0.00 C ATOM 428 CG LYS A 26 2.133 -5.347 -12.750 1.00 0.00 C ATOM 429 CD LYS A 26 2.734 -4.594 -13.927 1.00 0.00 C ATOM 430 CE LYS A 26 1.715 -4.388 -15.036 1.00 0.00 C ATOM 431 NZ LYS A 26 1.720 -5.510 -16.016 1.00 0.00 N ATOM 0 H LYS A 26 2.221 -6.413 -9.441 1.00 0.00 H new ATOM 0 HA LYS A 26 2.261 -7.901 -12.010 1.00 0.00 H new ATOM 0 HB2 LYS A 26 3.506 -5.297 -11.109 1.00 0.00 H new ATOM 0 HB3 LYS A 26 4.093 -6.172 -12.510 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.450 -6.113 -13.117 1.00 0.00 H new ATOM 0 HG3 LYS A 26 1.545 -4.661 -12.140 1.00 0.00 H new ATOM 0 HD2 LYS A 26 3.106 -3.627 -13.589 1.00 0.00 H new ATOM 0 HD3 LYS A 26 3.589 -5.147 -14.315 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.720 -4.292 -14.601 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.928 -3.453 -15.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.011 -5.329 -16.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 2.661 -5.587 -16.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 1.491 -6.399 -15.527 1.00 0.00 H new ATOM 445 N ALA A 27 4.460 -7.656 -9.573 1.00 0.00 N ATOM 446 CA ALA A 27 5.597 -8.291 -8.933 1.00 0.00 C ATOM 447 C ALA A 27 5.122 -9.376 -7.970 1.00 0.00 C ATOM 448 O ALA A 27 5.918 -10.178 -7.482 1.00 0.00 O ATOM 449 CB ALA A 27 6.439 -7.256 -8.202 1.00 0.00 C ATOM 0 H ALA A 27 4.063 -6.878 -9.047 1.00 0.00 H new ATOM 0 HA ALA A 27 6.216 -8.757 -9.700 1.00 0.00 H new ATOM 0 HB1 ALA A 27 7.288 -7.747 -7.727 1.00 0.00 H new ATOM 0 HB2 ALA A 27 6.801 -6.513 -8.913 1.00 0.00 H new ATOM 0 HB3 ALA A 27 5.832 -6.765 -7.441 1.00 0.00 H new ATOM 455 N GLY A 28 3.810 -9.401 -7.704 1.00 0.00 N ATOM 456 CA GLY A 28 3.254 -10.388 -6.822 1.00 0.00 C ATOM 457 C GLY A 28 3.681 -10.228 -5.382 1.00 0.00 C ATOM 458 O GLY A 28 3.318 -11.029 -4.519 1.00 0.00 O ATOM 0 H GLY A 28 3.132 -8.746 -8.093 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.166 -10.339 -6.876 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.546 -11.379 -7.170 1.00 0.00 H new ATOM 462 N LEU A 29 4.455 -9.196 -5.130 1.00 0.00 N ATOM 463 CA LEU A 29 4.954 -8.910 -3.792 1.00 0.00 C ATOM 464 C LEU A 29 4.502 -7.530 -3.334 1.00 0.00 C ATOM 465 O LEU A 29 3.937 -6.761 -4.113 1.00 0.00 O ATOM 466 CB LEU A 29 6.482 -8.988 -3.768 1.00 0.00 C ATOM 467 CG LEU A 29 7.071 -10.354 -4.121 1.00 0.00 C ATOM 468 CD1 LEU A 29 8.561 -10.233 -4.399 1.00 0.00 C ATOM 469 CD2 LEU A 29 6.816 -11.350 -3.000 1.00 0.00 C ATOM 0 H LEU A 29 4.759 -8.530 -5.840 1.00 0.00 H new ATOM 0 HA LEU A 29 4.547 -9.656 -3.110 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.878 -8.249 -4.464 1.00 0.00 H new ATOM 0 HB3 LEU A 29 6.828 -8.707 -2.773 1.00 0.00 H new ATOM 0 HG LEU A 29 6.580 -10.720 -5.023 1.00 0.00 H new ATOM 0 HD11 LEU A 29 8.965 -11.214 -4.649 1.00 0.00 H new ATOM 0 HD12 LEU A 29 8.721 -9.551 -5.234 1.00 0.00 H new ATOM 0 HD13 LEU A 29 9.066 -9.847 -3.514 1.00 0.00 H new ATOM 0 HD21 LEU A 29 7.242 -12.317 -3.268 1.00 0.00 H new ATOM 0 HD22 LEU A 29 7.281 -10.991 -2.082 1.00 0.00 H new ATOM 0 HD23 LEU A 29 5.742 -11.457 -2.846 1.00 0.00 H new ATOM 481 N CYS A 30 4.756 -7.217 -2.070 1.00 0.00 N ATOM 482 CA CYS A 30 4.379 -5.933 -1.518 1.00 0.00 C ATOM 483 C CYS A 30 5.468 -4.899 -1.783 1.00 0.00 C ATOM 484 O CYS A 30 6.635 -5.117 -1.459 1.00 0.00 O ATOM 485 CB CYS A 30 4.122 -6.076 -0.020 1.00 0.00 C ATOM 486 SG CYS A 30 2.404 -6.520 0.398 1.00 0.00 S ATOM 0 H CYS A 30 5.223 -7.840 -1.411 1.00 0.00 H new ATOM 0 HA CYS A 30 3.464 -5.590 -2.001 1.00 0.00 H new ATOM 0 HB2 CYS A 30 4.791 -6.837 0.382 1.00 0.00 H new ATOM 0 HB3 CYS A 30 4.374 -5.137 0.473 1.00 0.00 H new ATOM 491 N GLN A 31 5.082 -3.777 -2.382 1.00 0.00 N ATOM 492 CA GLN A 31 6.033 -2.719 -2.700 1.00 0.00 C ATOM 493 C GLN A 31 5.685 -1.427 -1.970 1.00 0.00 C ATOM 494 O GLN A 31 4.619 -1.309 -1.366 1.00 0.00 O ATOM 495 CB GLN A 31 6.076 -2.476 -4.211 1.00 0.00 C ATOM 496 CG GLN A 31 6.381 -3.726 -5.022 1.00 0.00 C ATOM 497 CD GLN A 31 7.868 -4.007 -5.122 1.00 0.00 C ATOM 498 OE1 GLN A 31 8.640 -3.654 -4.231 1.00 0.00 O ATOM 499 NE2 GLN A 31 8.275 -4.647 -6.212 1.00 0.00 N ATOM 0 H GLN A 31 4.120 -3.578 -2.656 1.00 0.00 H new ATOM 0 HA GLN A 31 7.018 -3.043 -2.365 1.00 0.00 H new ATOM 0 HB2 GLN A 31 5.117 -2.070 -4.532 1.00 0.00 H new ATOM 0 HB3 GLN A 31 6.831 -1.720 -4.427 1.00 0.00 H new ATOM 0 HG2 GLN A 31 5.883 -4.581 -4.565 1.00 0.00 H new ATOM 0 HG3 GLN A 31 5.968 -3.614 -6.024 1.00 0.00 H new ATOM 0 HE21 GLN A 31 7.599 -4.921 -6.925 1.00 0.00 H new ATOM 0 HE22 GLN A 31 9.264 -4.865 -6.336 1.00 0.00 H new ATOM 508 N THR A 32 6.598 -0.464 -2.030 1.00 0.00 N ATOM 509 CA THR A 32 6.404 0.821 -1.368 1.00 0.00 C ATOM 510 C THR A 32 6.079 1.931 -2.363 1.00 0.00 C ATOM 511 O THR A 32 6.341 1.803 -3.559 1.00 0.00 O ATOM 512 CB THR A 32 7.664 1.203 -0.589 1.00 0.00 C ATOM 513 OG1 THR A 32 8.793 1.222 -1.444 1.00 0.00 O ATOM 514 CG2 THR A 32 7.974 0.266 0.556 1.00 0.00 C ATOM 0 H THR A 32 7.482 -0.549 -2.532 1.00 0.00 H new ATOM 0 HA THR A 32 5.558 0.712 -0.689 1.00 0.00 H new ATOM 0 HB THR A 32 7.458 2.192 -0.179 1.00 0.00 H new ATOM 0 HG1 THR A 32 9.589 1.470 -0.929 1.00 0.00 H new ATOM 0 HG21 THR A 32 8.880 0.598 1.063 1.00 0.00 H new ATOM 0 HG22 THR A 32 7.143 0.266 1.261 1.00 0.00 H new ATOM 0 HG23 THR A 32 8.123 -0.743 0.171 1.00 0.00 H new ATOM 522 N PHE A 33 5.524 3.030 -1.852 1.00 0.00 N ATOM 523 CA PHE A 33 5.193 4.179 -2.697 1.00 0.00 C ATOM 524 C PHE A 33 5.177 5.470 -1.884 1.00 0.00 C ATOM 525 O PHE A 33 5.169 5.446 -0.652 1.00 0.00 O ATOM 526 CB PHE A 33 3.853 3.982 -3.409 1.00 0.00 C ATOM 527 CG PHE A 33 2.686 3.814 -2.482 1.00 0.00 C ATOM 528 CD1 PHE A 33 2.636 2.754 -1.594 1.00 0.00 C ATOM 529 CD2 PHE A 33 1.643 4.724 -2.493 1.00 0.00 C ATOM 530 CE1 PHE A 33 1.566 2.603 -0.736 1.00 0.00 C ATOM 531 CE2 PHE A 33 0.571 4.579 -1.636 1.00 0.00 C ATOM 532 CZ PHE A 33 0.533 3.518 -0.756 1.00 0.00 C ATOM 0 H PHE A 33 5.295 3.150 -0.865 1.00 0.00 H new ATOM 0 HA PHE A 33 5.971 4.258 -3.457 1.00 0.00 H new ATOM 0 HB2 PHE A 33 3.668 4.839 -4.057 1.00 0.00 H new ATOM 0 HB3 PHE A 33 3.921 3.105 -4.053 1.00 0.00 H new ATOM 0 HD1 PHE A 33 3.443 2.037 -1.572 1.00 0.00 H new ATOM 0 HD2 PHE A 33 1.668 5.557 -3.180 1.00 0.00 H new ATOM 0 HE1 PHE A 33 1.537 1.770 -0.050 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -0.237 5.295 -1.655 1.00 0.00 H new ATOM 0 HZ PHE A 33 -0.304 3.403 -0.083 1.00 0.00 H new ATOM 542 N VAL A 34 5.189 6.596 -2.591 1.00 0.00 N ATOM 543 CA VAL A 34 5.198 7.909 -1.960 1.00 0.00 C ATOM 544 C VAL A 34 3.783 8.424 -1.728 1.00 0.00 C ATOM 545 O VAL A 34 3.308 9.313 -2.431 1.00 0.00 O ATOM 546 CB VAL A 34 5.976 8.928 -2.814 1.00 0.00 C ATOM 547 CG1 VAL A 34 6.119 10.253 -2.079 1.00 0.00 C ATOM 548 CG2 VAL A 34 7.341 8.371 -3.194 1.00 0.00 C ATOM 0 H VAL A 34 5.193 6.623 -3.611 1.00 0.00 H new ATOM 0 HA VAL A 34 5.694 7.796 -0.996 1.00 0.00 H new ATOM 0 HB VAL A 34 5.412 9.110 -3.729 1.00 0.00 H new ATOM 0 HG11 VAL A 34 6.672 10.957 -2.702 1.00 0.00 H new ATOM 0 HG12 VAL A 34 5.130 10.658 -1.864 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.658 10.095 -1.145 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.878 9.103 -3.797 1.00 0.00 H new ATOM 0 HG22 VAL A 34 7.911 8.157 -2.290 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.213 7.453 -3.767 1.00 0.00 H new ATOM 558 N TYR A 35 3.125 7.859 -0.727 1.00 0.00 N ATOM 559 CA TYR A 35 1.756 8.246 -0.378 1.00 0.00 C ATOM 560 C TYR A 35 1.742 9.653 0.233 1.00 0.00 C ATOM 561 O TYR A 35 2.664 10.027 0.948 1.00 0.00 O ATOM 562 CB TYR A 35 1.167 7.203 0.580 1.00 0.00 C ATOM 563 CG TYR A 35 -0.034 7.661 1.359 1.00 0.00 C ATOM 564 CD1 TYR A 35 -1.061 8.336 0.747 1.00 0.00 C ATOM 565 CD2 TYR A 35 -0.127 7.411 2.709 1.00 0.00 C ATOM 566 CE1 TYR A 35 -2.165 8.755 1.462 1.00 0.00 C ATOM 567 CE2 TYR A 35 -1.220 7.821 3.437 1.00 0.00 C ATOM 568 CZ TYR A 35 -2.239 8.493 2.807 1.00 0.00 C ATOM 569 OH TYR A 35 -3.340 8.907 3.526 1.00 0.00 O ATOM 0 H TYR A 35 3.516 7.126 -0.135 1.00 0.00 H new ATOM 0 HA TYR A 35 1.137 8.277 -1.275 1.00 0.00 H new ATOM 0 HB2 TYR A 35 0.893 6.318 0.005 1.00 0.00 H new ATOM 0 HB3 TYR A 35 1.943 6.899 1.283 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -1.004 8.543 -0.312 1.00 0.00 H new ATOM 0 HD2 TYR A 35 0.673 6.883 3.206 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -2.965 9.285 0.966 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -1.276 7.616 4.496 1.00 0.00 H new ATOM 0 HH TYR A 35 -3.151 8.833 4.485 1.00 0.00 H new ATOM 579 N GLY A 36 0.715 10.446 -0.075 1.00 0.00 N ATOM 580 CA GLY A 36 0.669 11.808 0.436 1.00 0.00 C ATOM 581 C GLY A 36 -0.346 12.060 1.544 1.00 0.00 C ATOM 582 O GLY A 36 -0.814 13.180 1.698 1.00 0.00 O ATOM 0 H GLY A 36 -0.075 10.175 -0.661 1.00 0.00 H new ATOM 0 HA2 GLY A 36 1.659 12.071 0.808 1.00 0.00 H new ATOM 0 HA3 GLY A 36 0.450 12.481 -0.393 1.00 0.00 H new ATOM 586 N GLY A 37 -0.671 11.055 2.338 1.00 0.00 N ATOM 587 CA GLY A 37 -1.602 11.273 3.427 1.00 0.00 C ATOM 588 C GLY A 37 -2.964 11.768 2.989 1.00 0.00 C ATOM 589 O GLY A 37 -3.724 12.306 3.794 1.00 0.00 O ATOM 0 H GLY A 37 -0.314 10.103 2.253 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -1.726 10.340 3.976 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.171 11.996 4.120 1.00 0.00 H new ATOM 593 N CYS A 38 -3.272 11.587 1.719 1.00 0.00 N ATOM 594 CA CYS A 38 -4.561 12.016 1.180 1.00 0.00 C ATOM 595 C CYS A 38 -5.441 10.821 0.817 1.00 0.00 C ATOM 596 O CYS A 38 -5.067 9.986 -0.009 1.00 0.00 O ATOM 597 CB CYS A 38 -4.365 12.902 -0.049 1.00 0.00 C ATOM 598 SG CYS A 38 -4.805 14.649 0.223 1.00 0.00 S ATOM 0 H CYS A 38 -2.653 11.147 1.038 1.00 0.00 H new ATOM 0 HA CYS A 38 -5.063 12.590 1.959 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.323 12.845 -0.364 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.967 12.509 -0.868 1.00 0.00 H new ATOM 603 N ARG A 39 -6.616 10.753 1.438 1.00 0.00 N ATOM 604 CA ARG A 39 -7.576 9.677 1.193 1.00 0.00 C ATOM 605 C ARG A 39 -6.897 8.309 1.125 1.00 0.00 C ATOM 606 O ARG A 39 -7.094 7.553 0.173 1.00 0.00 O ATOM 607 CB ARG A 39 -8.348 9.939 -0.102 1.00 0.00 C ATOM 608 CG ARG A 39 -9.548 9.025 -0.290 1.00 0.00 C ATOM 609 CD ARG A 39 -10.467 9.054 0.922 1.00 0.00 C ATOM 610 NE ARG A 39 -10.323 7.856 1.746 1.00 0.00 N ATOM 611 CZ ARG A 39 -10.930 6.699 1.487 1.00 0.00 C ATOM 612 NH1 ARG A 39 -11.723 6.581 0.428 1.00 0.00 N ATOM 613 NH2 ARG A 39 -10.743 5.659 2.287 1.00 0.00 N ATOM 0 H ARG A 39 -6.930 11.440 2.124 1.00 0.00 H new ATOM 0 HA ARG A 39 -8.269 9.663 2.034 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -8.686 10.975 -0.110 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -7.673 9.817 -0.949 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -10.104 9.330 -1.177 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -9.206 8.005 -0.464 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -10.247 9.936 1.523 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -11.502 9.144 0.591 1.00 0.00 H new ATOM 0 HE ARG A 39 -9.722 7.909 2.568 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -11.869 7.378 -0.191 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -12.186 5.693 0.234 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -10.134 5.745 3.101 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -11.208 4.773 2.089 1.00 0.00 H new ATOM 627 N ALA A 40 -6.111 7.990 2.148 1.00 0.00 N ATOM 628 CA ALA A 40 -5.419 6.704 2.205 1.00 0.00 C ATOM 629 C ALA A 40 -6.395 5.554 1.957 1.00 0.00 C ATOM 630 O ALA A 40 -7.484 5.519 2.530 1.00 0.00 O ATOM 631 CB ALA A 40 -4.722 6.534 3.547 1.00 0.00 C ATOM 0 H ALA A 40 -5.937 8.600 2.947 1.00 0.00 H new ATOM 0 HA ALA A 40 -4.664 6.686 1.419 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -4.212 5.571 3.573 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -3.994 7.334 3.683 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -5.460 6.575 4.348 1.00 0.00 H new ATOM 637 N LYS A 41 -6.004 4.622 1.094 1.00 0.00 N ATOM 638 CA LYS A 41 -6.853 3.481 0.770 1.00 0.00 C ATOM 639 C LYS A 41 -6.547 2.293 1.680 1.00 0.00 C ATOM 640 O LYS A 41 -5.790 2.414 2.642 1.00 0.00 O ATOM 641 CB LYS A 41 -6.678 3.081 -0.697 1.00 0.00 C ATOM 642 CG LYS A 41 -7.424 3.981 -1.669 1.00 0.00 C ATOM 643 CD LYS A 41 -8.926 3.756 -1.606 1.00 0.00 C ATOM 644 CE LYS A 41 -9.696 4.896 -2.261 1.00 0.00 C ATOM 645 NZ LYS A 41 -10.349 4.472 -3.533 1.00 0.00 N ATOM 0 H LYS A 41 -5.107 4.634 0.608 1.00 0.00 H new ATOM 0 HA LYS A 41 -7.889 3.778 0.932 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -5.616 3.095 -0.944 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -7.022 2.055 -0.828 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -7.203 5.024 -1.442 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -7.070 3.793 -2.683 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -9.174 2.818 -2.102 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -9.236 3.659 -0.566 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -10.454 5.265 -1.570 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -9.016 5.724 -2.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -10.862 5.277 -3.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -9.624 4.144 -4.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -11.017 3.699 -3.339 1.00 0.00 H new ATOM 659 N ARG A 42 -7.151 1.149 1.373 1.00 0.00 N ATOM 660 CA ARG A 42 -6.960 -0.063 2.168 1.00 0.00 C ATOM 661 C ARG A 42 -5.591 -0.689 1.922 1.00 0.00 C ATOM 662 O ARG A 42 -4.944 -1.164 2.855 1.00 0.00 O ATOM 663 CB ARG A 42 -8.065 -1.072 1.857 1.00 0.00 C ATOM 664 CG ARG A 42 -9.460 -0.499 2.040 1.00 0.00 C ATOM 665 CD ARG A 42 -10.510 -1.592 2.124 1.00 0.00 C ATOM 666 NE ARG A 42 -11.301 -1.673 0.900 1.00 0.00 N ATOM 667 CZ ARG A 42 -12.615 -1.896 0.869 1.00 0.00 C ATOM 668 NH1 ARG A 42 -13.297 -2.076 1.994 1.00 0.00 N ATOM 669 NH2 ARG A 42 -13.250 -1.939 -0.294 1.00 0.00 N ATOM 0 H ARG A 42 -7.779 1.034 0.577 1.00 0.00 H new ATOM 0 HA ARG A 42 -7.011 0.217 3.220 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -7.953 -1.420 0.830 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -7.948 -1.942 2.503 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -9.489 0.104 2.947 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -9.692 0.166 1.208 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -10.024 -2.550 2.308 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -11.168 -1.400 2.971 1.00 0.00 H new ATOM 0 HE ARG A 42 -10.817 -1.551 0.011 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -12.816 -2.044 2.893 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -14.302 -2.246 1.959 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -12.733 -1.802 -1.163 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -14.255 -2.109 -0.320 1.00 0.00 H new ATOM 683 N ASN A 43 -5.157 -0.703 0.665 1.00 0.00 N ATOM 684 CA ASN A 43 -3.861 -1.279 0.322 1.00 0.00 C ATOM 685 C ASN A 43 -2.749 -0.284 0.612 1.00 0.00 C ATOM 686 O ASN A 43 -2.020 0.144 -0.284 1.00 0.00 O ATOM 687 CB ASN A 43 -3.827 -1.704 -1.147 1.00 0.00 C ATOM 688 CG ASN A 43 -2.951 -2.920 -1.382 1.00 0.00 C ATOM 689 OD1 ASN A 43 -2.235 -3.369 -0.487 1.00 0.00 O ATOM 690 ND2 ASN A 43 -3.007 -3.460 -2.594 1.00 0.00 N ATOM 0 H ASN A 43 -5.678 -0.326 -0.126 1.00 0.00 H new ATOM 0 HA ASN A 43 -3.706 -2.166 0.936 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -4.841 -1.921 -1.482 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -3.462 -0.875 -1.753 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -2.442 -4.280 -2.813 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -3.615 -3.054 -3.305 1.00 0.00 H new ATOM 697 N ASN A 44 -2.645 0.088 1.880 1.00 0.00 N ATOM 698 CA ASN A 44 -1.641 1.045 2.334 1.00 0.00 C ATOM 699 C ASN A 44 -1.146 0.676 3.729 1.00 0.00 C ATOM 700 O ASN A 44 -1.551 1.285 4.720 1.00 0.00 O ATOM 701 CB ASN A 44 -2.229 2.461 2.360 1.00 0.00 C ATOM 702 CG ASN A 44 -2.746 2.918 1.008 1.00 0.00 C ATOM 703 OD1 ASN A 44 -3.444 2.184 0.311 1.00 0.00 O ATOM 704 ND2 ASN A 44 -2.407 4.143 0.631 1.00 0.00 N ATOM 0 H ASN A 44 -3.251 -0.262 2.622 1.00 0.00 H new ATOM 0 HA ASN A 44 -0.803 1.016 1.638 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -3.043 2.496 3.084 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -1.465 3.158 2.705 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -2.727 4.507 -0.266 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -1.826 4.721 1.238 1.00 0.00 H new ATOM 711 N PHE A 45 -0.263 -0.318 3.811 1.00 0.00 N ATOM 712 CA PHE A 45 0.275 -0.744 5.099 1.00 0.00 C ATOM 713 C PHE A 45 1.439 0.142 5.512 1.00 0.00 C ATOM 714 O PHE A 45 2.063 0.793 4.675 1.00 0.00 O ATOM 715 CB PHE A 45 0.726 -2.209 5.050 1.00 0.00 C ATOM 716 CG PHE A 45 -0.306 -3.131 4.461 1.00 0.00 C ATOM 717 CD1 PHE A 45 -0.390 -3.318 3.091 1.00 0.00 C ATOM 718 CD2 PHE A 45 -1.203 -3.796 5.280 1.00 0.00 C ATOM 719 CE1 PHE A 45 -1.351 -4.153 2.548 1.00 0.00 C ATOM 720 CE2 PHE A 45 -2.164 -4.634 4.745 1.00 0.00 C ATOM 721 CZ PHE A 45 -2.239 -4.812 3.377 1.00 0.00 C ATOM 0 H PHE A 45 0.091 -0.838 3.008 1.00 0.00 H new ATOM 0 HA PHE A 45 -0.520 -0.651 5.839 1.00 0.00 H new ATOM 0 HB2 PHE A 45 1.643 -2.280 4.465 1.00 0.00 H new ATOM 0 HB3 PHE A 45 0.966 -2.542 6.060 1.00 0.00 H new ATOM 0 HD1 PHE A 45 0.302 -2.806 2.439 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -1.151 -3.658 6.350 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -1.407 -4.289 1.478 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -2.855 -5.149 5.396 1.00 0.00 H new ATOM 0 HZ PHE A 45 -2.990 -5.465 2.956 1.00 0.00 H new ATOM 731 N LYS A 46 1.727 0.168 6.807 1.00 0.00 N ATOM 732 CA LYS A 46 2.820 0.980 7.327 1.00 0.00 C ATOM 733 C LYS A 46 4.102 0.162 7.447 1.00 0.00 C ATOM 734 O LYS A 46 5.160 0.698 7.777 1.00 0.00 O ATOM 735 CB LYS A 46 2.446 1.562 8.691 1.00 0.00 C ATOM 736 CG LYS A 46 1.649 2.853 8.602 1.00 0.00 C ATOM 737 CD LYS A 46 2.216 3.923 9.521 1.00 0.00 C ATOM 738 CE LYS A 46 3.603 4.365 9.077 1.00 0.00 C ATOM 739 NZ LYS A 46 4.610 4.208 10.162 1.00 0.00 N ATOM 0 H LYS A 46 1.220 -0.363 7.515 1.00 0.00 H new ATOM 0 HA LYS A 46 2.996 1.795 6.625 1.00 0.00 H new ATOM 0 HB2 LYS A 46 1.866 0.824 9.245 1.00 0.00 H new ATOM 0 HB3 LYS A 46 3.357 1.745 9.261 1.00 0.00 H new ATOM 0 HG2 LYS A 46 1.655 3.215 7.574 1.00 0.00 H new ATOM 0 HG3 LYS A 46 0.609 2.659 8.866 1.00 0.00 H new ATOM 0 HD2 LYS A 46 1.547 4.783 9.535 1.00 0.00 H new ATOM 0 HD3 LYS A 46 2.264 3.540 10.540 1.00 0.00 H new ATOM 0 HE2 LYS A 46 3.910 3.780 8.210 1.00 0.00 H new ATOM 0 HE3 LYS A 46 3.568 5.408 8.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 5.541 4.520 9.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 4.331 4.786 10.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 4.662 3.209 10.445 1.00 0.00 H new ATOM 753 N SER A 47 4.006 -1.138 7.175 1.00 0.00 N ATOM 754 CA SER A 47 5.165 -2.015 7.259 1.00 0.00 C ATOM 755 C SER A 47 5.057 -3.176 6.284 1.00 0.00 C ATOM 756 O SER A 47 3.962 -3.640 5.962 1.00 0.00 O ATOM 757 CB SER A 47 5.332 -2.549 8.680 1.00 0.00 C ATOM 758 OG SER A 47 4.163 -2.337 9.451 1.00 0.00 O ATOM 0 H SER A 47 3.142 -1.602 6.896 1.00 0.00 H new ATOM 0 HA SER A 47 6.041 -1.424 6.992 1.00 0.00 H new ATOM 0 HB2 SER A 47 5.559 -3.615 8.646 1.00 0.00 H new ATOM 0 HB3 SER A 47 6.179 -2.058 9.158 1.00 0.00 H new ATOM 0 HG SER A 47 4.299 -2.690 10.355 1.00 0.00 H new ATOM 764 N ALA A 48 6.209 -3.650 5.834 1.00 0.00 N ATOM 765 CA ALA A 48 6.264 -4.768 4.906 1.00 0.00 C ATOM 766 C ALA A 48 5.700 -6.027 5.552 1.00 0.00 C ATOM 767 O ALA A 48 5.105 -6.870 4.879 1.00 0.00 O ATOM 768 CB ALA A 48 7.695 -4.999 4.442 1.00 0.00 C ATOM 0 H ALA A 48 7.121 -3.276 6.098 1.00 0.00 H new ATOM 0 HA ALA A 48 5.653 -4.528 4.036 1.00 0.00 H new ATOM 0 HB1 ALA A 48 7.721 -5.839 3.748 1.00 0.00 H new ATOM 0 HB2 ALA A 48 8.065 -4.104 3.942 1.00 0.00 H new ATOM 0 HB3 ALA A 48 8.325 -5.220 5.303 1.00 0.00 H new ATOM 774 N GLU A 49 5.886 -6.144 6.864 1.00 0.00 N ATOM 775 CA GLU A 49 5.389 -7.298 7.603 1.00 0.00 C ATOM 776 C GLU A 49 3.868 -7.286 7.649 1.00 0.00 C ATOM 777 O GLU A 49 3.223 -8.305 7.401 1.00 0.00 O ATOM 778 CB GLU A 49 5.965 -7.316 9.021 1.00 0.00 C ATOM 779 CG GLU A 49 6.587 -8.646 9.407 1.00 0.00 C ATOM 780 CD GLU A 49 8.041 -8.752 8.988 1.00 0.00 C ATOM 781 OE1 GLU A 49 8.918 -8.341 9.776 1.00 0.00 O ATOM 782 OE2 GLU A 49 8.302 -9.245 7.870 1.00 0.00 O ATOM 0 H GLU A 49 6.376 -5.455 7.435 1.00 0.00 H new ATOM 0 HA GLU A 49 5.713 -8.202 7.087 1.00 0.00 H new ATOM 0 HB2 GLU A 49 6.718 -6.533 9.108 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.172 -7.076 9.729 1.00 0.00 H new ATOM 0 HG2 GLU A 49 6.513 -8.778 10.486 1.00 0.00 H new ATOM 0 HG3 GLU A 49 6.020 -9.455 8.947 1.00 0.00 H new ATOM 789 N ASP A 50 3.294 -6.125 7.950 1.00 0.00 N ATOM 790 CA ASP A 50 1.845 -5.992 8.000 1.00 0.00 C ATOM 791 C ASP A 50 1.262 -6.347 6.638 1.00 0.00 C ATOM 792 O ASP A 50 0.250 -7.040 6.538 1.00 0.00 O ATOM 793 CB ASP A 50 1.447 -4.567 8.394 1.00 0.00 C ATOM 794 CG ASP A 50 0.821 -4.502 9.775 1.00 0.00 C ATOM 795 OD1 ASP A 50 -0.394 -4.766 9.889 1.00 0.00 O ATOM 796 OD2 ASP A 50 1.548 -4.188 10.741 1.00 0.00 O ATOM 0 H ASP A 50 3.807 -5.269 8.161 1.00 0.00 H new ATOM 0 HA ASP A 50 1.449 -6.673 8.753 1.00 0.00 H new ATOM 0 HB2 ASP A 50 2.328 -3.926 8.367 1.00 0.00 H new ATOM 0 HB3 ASP A 50 0.744 -4.173 7.660 1.00 0.00 H new ATOM 801 N CYS A 51 1.938 -5.884 5.590 1.00 0.00 N ATOM 802 CA CYS A 51 1.529 -6.158 4.221 1.00 0.00 C ATOM 803 C CYS A 51 1.521 -7.659 3.979 1.00 0.00 C ATOM 804 O CYS A 51 0.475 -8.260 3.735 1.00 0.00 O ATOM 805 CB CYS A 51 2.510 -5.497 3.253 1.00 0.00 C ATOM 806 SG CYS A 51 1.795 -5.036 1.642 1.00 0.00 S ATOM 0 H CYS A 51 2.779 -5.312 5.668 1.00 0.00 H new ATOM 0 HA CYS A 51 0.528 -5.758 4.059 1.00 0.00 H new ATOM 0 HB2 CYS A 51 2.917 -4.602 3.724 1.00 0.00 H new ATOM 0 HB3 CYS A 51 3.346 -6.176 3.083 1.00 0.00 H new ATOM 811 N LEU A 52 2.704 -8.259 4.070 1.00 0.00 N ATOM 812 CA LEU A 52 2.854 -9.698 3.877 1.00 0.00 C ATOM 813 C LEU A 52 1.863 -10.459 4.750 1.00 0.00 C ATOM 814 O LEU A 52 1.367 -11.519 4.376 1.00 0.00 O ATOM 815 CB LEU A 52 4.283 -10.136 4.205 1.00 0.00 C ATOM 816 CG LEU A 52 5.352 -9.662 3.218 1.00 0.00 C ATOM 817 CD1 LEU A 52 6.721 -10.192 3.618 1.00 0.00 C ATOM 818 CD2 LEU A 52 5.002 -10.100 1.804 1.00 0.00 C ATOM 0 H LEU A 52 3.575 -7.770 4.277 1.00 0.00 H new ATOM 0 HA LEU A 52 2.648 -9.926 2.831 1.00 0.00 H new ATOM 0 HB2 LEU A 52 4.540 -9.768 5.198 1.00 0.00 H new ATOM 0 HB3 LEU A 52 4.311 -11.225 4.251 1.00 0.00 H new ATOM 0 HG LEU A 52 5.385 -8.573 3.243 1.00 0.00 H new ATOM 0 HD11 LEU A 52 7.468 -9.845 2.905 1.00 0.00 H new ATOM 0 HD12 LEU A 52 6.975 -9.830 4.614 1.00 0.00 H new ATOM 0 HD13 LEU A 52 6.702 -11.282 3.622 1.00 0.00 H new ATOM 0 HD21 LEU A 52 5.773 -9.755 1.115 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.941 -11.188 1.765 1.00 0.00 H new ATOM 0 HD23 LEU A 52 4.041 -9.672 1.518 1.00 0.00 H new ATOM 830 N ARG A 53 1.568 -9.903 5.915 1.00 0.00 N ATOM 831 CA ARG A 53 0.628 -10.527 6.831 1.00 0.00 C ATOM 832 C ARG A 53 -0.792 -10.419 6.291 1.00 0.00 C ATOM 833 O ARG A 53 -1.633 -11.279 6.554 1.00 0.00 O ATOM 834 CB ARG A 53 0.710 -9.869 8.210 1.00 0.00 C ATOM 835 CG ARG A 53 0.180 -10.741 9.338 1.00 0.00 C ATOM 836 CD ARG A 53 -1.308 -10.519 9.566 1.00 0.00 C ATOM 837 NE ARG A 53 -1.811 -11.299 10.697 1.00 0.00 N ATOM 838 CZ ARG A 53 -2.028 -10.801 11.914 1.00 0.00 C ATOM 839 NH1 ARG A 53 -1.777 -9.524 12.179 1.00 0.00 N ATOM 840 NH2 ARG A 53 -2.494 -11.588 12.875 1.00 0.00 N ATOM 0 H ARG A 53 1.965 -9.024 6.247 1.00 0.00 H new ATOM 0 HA ARG A 53 0.891 -11.581 6.926 1.00 0.00 H new ATOM 0 HB2 ARG A 53 1.749 -9.612 8.419 1.00 0.00 H new ATOM 0 HB3 ARG A 53 0.149 -8.935 8.191 1.00 0.00 H new ATOM 0 HG2 ARG A 53 0.360 -11.790 9.103 1.00 0.00 H new ATOM 0 HG3 ARG A 53 0.726 -10.522 10.256 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -1.493 -9.460 9.745 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -1.858 -10.791 8.665 1.00 0.00 H new ATOM 0 HE ARG A 53 -2.008 -12.288 10.544 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -1.414 -8.913 11.447 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -1.947 -9.154 13.114 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -2.685 -12.571 12.681 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -2.661 -11.210 13.808 1.00 0.00 H new ATOM 854 N THR A 54 -1.058 -9.351 5.541 1.00 0.00 N ATOM 855 CA THR A 54 -2.389 -9.124 4.984 1.00 0.00 C ATOM 856 C THR A 54 -2.543 -9.692 3.572 1.00 0.00 C ATOM 857 O THR A 54 -3.550 -10.329 3.265 1.00 0.00 O ATOM 858 CB THR A 54 -2.696 -7.626 4.976 1.00 0.00 C ATOM 859 OG1 THR A 54 -2.571 -7.087 6.279 1.00 0.00 O ATOM 860 CG2 THR A 54 -4.089 -7.305 4.477 1.00 0.00 C ATOM 0 H THR A 54 -0.373 -8.633 5.306 1.00 0.00 H new ATOM 0 HA THR A 54 -3.099 -9.651 5.621 1.00 0.00 H new ATOM 0 HB THR A 54 -1.972 -7.182 4.292 1.00 0.00 H new ATOM 0 HG1 THR A 54 -1.622 -6.997 6.506 1.00 0.00 H new ATOM 0 HG21 THR A 54 -4.243 -6.226 4.496 1.00 0.00 H new ATOM 0 HG22 THR A 54 -4.203 -7.669 3.456 1.00 0.00 H new ATOM 0 HG23 THR A 54 -4.826 -7.788 5.119 1.00 0.00 H new ATOM 868 N CYS A 55 -1.568 -9.436 2.702 1.00 0.00 N ATOM 869 CA CYS A 55 -1.648 -9.908 1.321 1.00 0.00 C ATOM 870 C CYS A 55 -0.673 -11.047 1.028 1.00 0.00 C ATOM 871 O CYS A 55 -0.606 -11.532 -0.102 1.00 0.00 O ATOM 872 CB CYS A 55 -1.389 -8.750 0.355 1.00 0.00 C ATOM 873 SG CYS A 55 -2.823 -7.654 0.102 1.00 0.00 S ATOM 0 H CYS A 55 -0.723 -8.911 2.925 1.00 0.00 H new ATOM 0 HA CYS A 55 -2.656 -10.299 1.179 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -0.555 -8.158 0.731 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -1.082 -9.157 -0.609 1.00 0.00 H new