USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 479 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 36 GLN : amide:sc= -0.051 K(o=-0.2,f=0.51) USER MOD Set 1.2: A 39 HIS : no HE2:sc= -0.144 K(o=-0.2,f=-3.6) USER MOD Set 2.1: A 9 SER OG : rot 73:sc= 1.16 USER MOD Set 2.2: A 32 THR OG1 : rot -74:sc= 1.18 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 148:sc= 1.35 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0581 USER MOD Single : A 22 CYS SG : rot -97:sc= 0.0345 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -72:sc= 0.236 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc=-0.00953 K(o=-0.0095,f=-1.2) USER MOD Single : A 33 THR OG1 : rot 170:sc= 0.0496 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 MET CE :methyl -151:sc= -0.925 (180deg=-3.16!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 HIS : no HD1:sc= -0.0419 X(o=-0.042,f=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 96 N SER A 9 8.828 -1.365 -1.212 1.00 0.00 N ATOM 97 CA SER A 9 7.652 -2.132 -1.591 1.00 0.00 C ATOM 98 C SER A 9 6.669 -2.037 -0.418 1.00 0.00 C ATOM 99 O SER A 9 7.082 -1.749 0.712 1.00 0.00 O ATOM 100 CB SER A 9 8.096 -3.553 -1.959 1.00 0.00 C ATOM 101 OG SER A 9 7.011 -4.336 -2.423 1.00 0.00 O ATOM 0 HA SER A 9 7.138 -1.753 -2.474 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.866 -3.506 -2.729 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.544 -4.031 -1.088 1.00 0.00 H new ATOM 0 HG SER A 9 6.751 -4.036 -3.319 1.00 0.00 H new ATOM 107 N ILE A 10 5.371 -2.276 -0.666 1.00 0.00 N ATOM 108 CA ILE A 10 4.292 -2.195 0.334 1.00 0.00 C ATOM 109 C ILE A 10 4.638 -2.985 1.586 1.00 0.00 C ATOM 110 O ILE A 10 4.212 -2.608 2.671 1.00 0.00 O ATOM 111 CB ILE A 10 2.910 -2.602 -0.226 1.00 0.00 C ATOM 112 CG1 ILE A 10 2.605 -1.920 -1.560 1.00 0.00 C ATOM 113 CG2 ILE A 10 1.784 -2.229 0.746 1.00 0.00 C ATOM 114 CD1 ILE A 10 1.330 -2.474 -2.199 1.00 0.00 C ATOM 0 H ILE A 10 5.033 -2.538 -1.592 1.00 0.00 H new ATOM 0 HA ILE A 10 4.209 -1.143 0.607 1.00 0.00 H new ATOM 0 HB ILE A 10 2.955 -3.682 -0.366 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.497 -0.847 -1.404 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.444 -2.060 -2.241 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.825 -2.528 0.324 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.938 -2.742 1.695 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.788 -1.152 0.911 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.146 -1.965 -3.145 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.448 -3.543 -2.379 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.486 -2.310 -1.529 1.00 0.00 H new ATOM 126 N VAL A 11 5.425 -4.046 1.457 1.00 0.00 N ATOM 127 CA VAL A 11 5.839 -4.839 2.615 1.00 0.00 C ATOM 128 C VAL A 11 6.417 -3.938 3.720 1.00 0.00 C ATOM 129 O VAL A 11 6.040 -4.059 4.885 1.00 0.00 O ATOM 130 CB VAL A 11 6.847 -5.923 2.208 1.00 0.00 C ATOM 131 CG1 VAL A 11 6.097 -7.097 1.580 1.00 0.00 C ATOM 132 CG2 VAL A 11 7.924 -5.477 1.206 1.00 0.00 C ATOM 0 H VAL A 11 5.791 -4.379 0.565 1.00 0.00 H new ATOM 0 HA VAL A 11 4.955 -5.336 3.014 1.00 0.00 H new ATOM 0 HB VAL A 11 7.364 -6.187 3.131 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.809 -7.870 1.289 1.00 0.00 H new ATOM 0 HG12 VAL A 11 5.392 -7.507 2.303 1.00 0.00 H new ATOM 0 HG13 VAL A 11 5.555 -6.753 0.699 1.00 0.00 H new ATOM 0 HG21 VAL A 11 8.585 -6.315 0.985 1.00 0.00 H new ATOM 0 HG22 VAL A 11 7.447 -5.138 0.286 1.00 0.00 H new ATOM 0 HG23 VAL A 11 8.505 -4.661 1.636 1.00 0.00 H new ATOM 142 N SER A 12 7.296 -3.006 3.349 1.00 0.00 N ATOM 143 CA SER A 12 7.929 -2.067 4.253 1.00 0.00 C ATOM 144 C SER A 12 6.875 -1.118 4.821 1.00 0.00 C ATOM 145 O SER A 12 6.876 -0.840 6.020 1.00 0.00 O ATOM 146 CB SER A 12 9.012 -1.336 3.456 1.00 0.00 C ATOM 147 OG SER A 12 9.908 -0.592 4.253 1.00 0.00 O ATOM 0 H SER A 12 7.591 -2.887 2.380 1.00 0.00 H new ATOM 0 HA SER A 12 8.391 -2.564 5.106 1.00 0.00 H new ATOM 0 HB2 SER A 12 9.577 -2.066 2.877 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.533 -0.665 2.743 1.00 0.00 H new ATOM 0 HG SER A 12 10.571 -0.155 3.679 1.00 0.00 H new ATOM 153 N PHE A 13 5.963 -0.622 3.978 1.00 0.00 N ATOM 154 CA PHE A 13 4.910 0.288 4.427 1.00 0.00 C ATOM 155 C PHE A 13 4.072 -0.419 5.497 1.00 0.00 C ATOM 156 O PHE A 13 3.793 0.141 6.559 1.00 0.00 O ATOM 157 CB PHE A 13 4.074 0.755 3.223 1.00 0.00 C ATOM 158 CG PHE A 13 2.830 1.561 3.552 1.00 0.00 C ATOM 159 CD1 PHE A 13 1.620 1.300 2.883 1.00 0.00 C ATOM 160 CD2 PHE A 13 2.879 2.593 4.505 1.00 0.00 C ATOM 161 CE1 PHE A 13 0.469 2.042 3.191 1.00 0.00 C ATOM 162 CE2 PHE A 13 1.733 3.351 4.799 1.00 0.00 C ATOM 163 CZ PHE A 13 0.526 3.056 4.152 1.00 0.00 C ATOM 0 H PHE A 13 5.935 -0.837 2.981 1.00 0.00 H new ATOM 0 HA PHE A 13 5.336 1.185 4.877 1.00 0.00 H new ATOM 0 HB2 PHE A 13 4.711 1.355 2.574 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.774 -0.123 2.651 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.577 0.527 2.130 1.00 0.00 H new ATOM 0 HD2 PHE A 13 3.806 2.805 5.016 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.461 1.830 2.685 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.782 4.155 5.518 1.00 0.00 H new ATOM 0 HZ PHE A 13 -0.365 3.615 4.397 1.00 0.00 H new ATOM 173 N PHE A 14 3.697 -1.673 5.243 1.00 0.00 N ATOM 174 CA PHE A 14 2.920 -2.483 6.154 1.00 0.00 C ATOM 175 C PHE A 14 3.690 -2.742 7.443 1.00 0.00 C ATOM 176 O PHE A 14 3.098 -2.568 8.506 1.00 0.00 O ATOM 177 CB PHE A 14 2.480 -3.784 5.479 1.00 0.00 C ATOM 178 CG PHE A 14 1.402 -3.678 4.407 1.00 0.00 C ATOM 179 CD1 PHE A 14 1.330 -4.683 3.427 1.00 0.00 C ATOM 180 CD2 PHE A 14 0.443 -2.642 4.392 1.00 0.00 C ATOM 181 CE1 PHE A 14 0.305 -4.681 2.469 1.00 0.00 C ATOM 182 CE2 PHE A 14 -0.550 -2.600 3.401 1.00 0.00 C ATOM 183 CZ PHE A 14 -0.631 -3.637 2.456 1.00 0.00 C ATOM 0 H PHE A 14 3.935 -2.156 4.376 1.00 0.00 H new ATOM 0 HA PHE A 14 2.018 -1.934 6.423 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.359 -4.247 5.031 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.122 -4.463 6.253 1.00 0.00 H new ATOM 0 HD1 PHE A 14 2.073 -5.467 3.411 1.00 0.00 H new ATOM 0 HD2 PHE A 14 0.474 -1.874 5.151 1.00 0.00 H new ATOM 0 HE1 PHE A 14 0.237 -5.480 1.745 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.247 -1.776 3.365 1.00 0.00 H new ATOM 0 HZ PHE A 14 -1.418 -3.630 1.716 1.00 0.00 H new ATOM 193 N ALA A 15 4.979 -3.091 7.380 1.00 0.00 N ATOM 194 CA ALA A 15 5.802 -3.339 8.564 1.00 0.00 C ATOM 195 C ALA A 15 5.837 -2.092 9.460 1.00 0.00 C ATOM 196 O ALA A 15 5.896 -2.194 10.689 1.00 0.00 O ATOM 197 CB ALA A 15 7.214 -3.757 8.139 1.00 0.00 C ATOM 0 H ALA A 15 5.482 -3.210 6.500 1.00 0.00 H new ATOM 0 HA ALA A 15 5.364 -4.153 9.142 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.822 -3.940 9.025 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.160 -4.667 7.542 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.666 -2.961 7.547 1.00 0.00 H new ATOM 203 N ARG A 16 5.795 -0.892 8.869 1.00 0.00 N ATOM 204 CA ARG A 16 5.789 0.348 9.635 1.00 0.00 C ATOM 205 C ARG A 16 4.436 0.494 10.326 1.00 0.00 C ATOM 206 O ARG A 16 4.406 0.675 11.544 1.00 0.00 O ATOM 207 CB ARG A 16 6.134 1.541 8.730 1.00 0.00 C ATOM 208 CG ARG A 16 7.593 1.510 8.248 1.00 0.00 C ATOM 209 CD ARG A 16 8.565 1.811 9.390 1.00 0.00 C ATOM 210 NE ARG A 16 9.973 1.636 9.007 1.00 0.00 N ATOM 211 CZ ARG A 16 11.002 2.099 9.733 1.00 0.00 C ATOM 212 NH1 ARG A 16 10.788 2.700 10.901 1.00 0.00 N ATOM 213 NH2 ARG A 16 12.248 1.946 9.314 1.00 0.00 N ATOM 0 H ARG A 16 5.765 -0.759 7.858 1.00 0.00 H new ATOM 0 HA ARG A 16 6.557 0.323 10.408 1.00 0.00 H new ATOM 0 HB2 ARG A 16 5.469 1.542 7.866 1.00 0.00 H new ATOM 0 HB3 ARG A 16 5.953 2.469 9.273 1.00 0.00 H new ATOM 0 HG2 ARG A 16 7.817 0.530 7.826 1.00 0.00 H new ATOM 0 HG3 ARG A 16 7.730 2.240 7.450 1.00 0.00 H new ATOM 0 HD2 ARG A 16 8.411 2.835 9.730 1.00 0.00 H new ATOM 0 HD3 ARG A 16 8.340 1.158 10.233 1.00 0.00 H new ATOM 0 HE ARG A 16 10.179 1.135 8.142 1.00 0.00 H new ATOM 0 HH11 ARG A 16 9.836 2.811 11.250 1.00 0.00 H new ATOM 0 HH12 ARG A 16 11.576 3.049 11.447 1.00 0.00 H new ATOM 0 HH21 ARG A 16 12.434 1.472 8.430 1.00 0.00 H new ATOM 0 HH22 ARG A 16 13.022 2.302 9.875 1.00 0.00 H new ATOM 227 N LEU A 17 3.333 0.349 9.583 1.00 0.00 N ATOM 228 CA LEU A 17 1.974 0.472 10.120 1.00 0.00 C ATOM 229 C LEU A 17 1.659 -0.589 11.170 1.00 0.00 C ATOM 230 O LEU A 17 0.919 -0.319 12.118 1.00 0.00 O ATOM 231 CB LEU A 17 0.924 0.281 9.011 1.00 0.00 C ATOM 232 CG LEU A 17 0.943 1.319 7.885 1.00 0.00 C ATOM 233 CD1 LEU A 17 0.101 0.798 6.720 1.00 0.00 C ATOM 234 CD2 LEU A 17 0.424 2.694 8.320 1.00 0.00 C ATOM 0 H LEU A 17 3.359 0.141 8.585 1.00 0.00 H new ATOM 0 HA LEU A 17 1.932 1.469 10.560 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.064 -0.706 8.571 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.065 0.288 9.469 1.00 0.00 H new ATOM 0 HG LEU A 17 1.983 1.459 7.589 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.107 1.529 5.911 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.518 -0.143 6.362 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.923 0.636 7.055 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.464 3.382 7.476 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.606 2.602 8.664 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.044 3.077 9.130 1.00 0.00 H new ATOM 246 N GLY A 18 2.191 -1.794 11.005 1.00 0.00 N ATOM 247 CA GLY A 18 1.984 -2.937 11.869 1.00 0.00 C ATOM 248 C GLY A 18 1.056 -3.940 11.182 1.00 0.00 C ATOM 249 O GLY A 18 0.382 -4.703 11.878 1.00 0.00 O ATOM 0 H GLY A 18 2.810 -2.005 10.222 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.939 -3.409 12.099 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.551 -2.616 12.816 1.00 0.00 H new ATOM 253 N CYS A 19 0.906 -3.869 9.852 1.00 0.00 N ATOM 254 CA CYS A 19 0.052 -4.786 9.108 1.00 0.00 C ATOM 255 C CYS A 19 0.834 -6.048 8.742 1.00 0.00 C ATOM 256 O CYS A 19 1.989 -5.967 8.317 1.00 0.00 O ATOM 257 CB CYS A 19 -0.663 -4.038 7.982 1.00 0.00 C ATOM 258 SG CYS A 19 -2.171 -4.957 7.601 1.00 0.00 S ATOM 0 H CYS A 19 1.374 -3.175 9.270 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.769 -5.168 9.714 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.901 -3.019 8.288 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.024 -3.966 7.102 1.00 0.00 H new ATOM 0 HG CYS A 19 -3.099 -4.130 7.221 1.00 0.00 H new ATOM 264 N SER A 20 0.181 -7.207 8.862 1.00 0.00 N ATOM 265 CA SER A 20 0.754 -8.523 8.604 1.00 0.00 C ATOM 266 C SER A 20 0.001 -9.302 7.533 1.00 0.00 C ATOM 267 O SER A 20 0.549 -9.466 6.450 1.00 0.00 O ATOM 268 CB SER A 20 0.864 -9.323 9.911 1.00 0.00 C ATOM 269 OG SER A 20 1.124 -8.474 11.020 1.00 0.00 O ATOM 0 H SER A 20 -0.796 -7.252 9.152 1.00 0.00 H new ATOM 0 HA SER A 20 1.756 -8.364 8.205 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.062 -9.873 10.081 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.661 -10.061 9.821 1.00 0.00 H new ATOM 0 HG SER A 20 1.187 -9.012 11.836 1.00 0.00 H new ATOM 275 N SER A 21 -1.259 -9.683 7.769 1.00 0.00 N ATOM 276 CA SER A 21 -2.035 -10.462 6.812 1.00 0.00 C ATOM 277 C SER A 21 -2.063 -9.852 5.411 1.00 0.00 C ATOM 278 O SER A 21 -1.985 -10.591 4.431 1.00 0.00 O ATOM 279 CB SER A 21 -3.476 -10.668 7.304 1.00 0.00 C ATOM 280 OG SER A 21 -3.607 -10.667 8.721 1.00 0.00 O ATOM 0 H SER A 21 -1.763 -9.459 8.627 1.00 0.00 H new ATOM 0 HA SER A 21 -1.526 -11.423 6.740 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.107 -9.881 6.890 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.851 -11.615 6.915 1.00 0.00 H new ATOM 0 HG SER A 21 -4.547 -10.801 8.963 1.00 0.00 H new ATOM 286 N CYS A 22 -2.151 -8.520 5.290 1.00 0.00 N ATOM 287 CA CYS A 22 -2.205 -7.934 3.967 1.00 0.00 C ATOM 288 C CYS A 22 -0.871 -8.063 3.252 1.00 0.00 C ATOM 289 O CYS A 22 -0.881 -8.210 2.035 1.00 0.00 O ATOM 290 CB CYS A 22 -2.750 -6.503 3.977 1.00 0.00 C ATOM 291 SG CYS A 22 -3.747 -6.317 2.472 1.00 0.00 S ATOM 0 H CYS A 22 -2.185 -7.859 6.066 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.927 -8.508 3.387 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.354 -6.325 4.866 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.936 -5.778 3.994 1.00 0.00 H new ATOM 0 HG CYS A 22 -3.033 -5.748 1.546 1.00 0.00 H new ATOM 297 N LEU A 23 0.263 -8.013 3.964 1.00 0.00 N ATOM 298 CA LEU A 23 1.564 -8.161 3.326 1.00 0.00 C ATOM 299 C LEU A 23 1.615 -9.540 2.701 1.00 0.00 C ATOM 300 O LEU A 23 2.018 -9.644 1.554 1.00 0.00 O ATOM 301 CB LEU A 23 2.749 -7.856 4.271 1.00 0.00 C ATOM 302 CG LEU A 23 3.418 -9.016 5.043 1.00 0.00 C ATOM 303 CD1 LEU A 23 4.489 -9.749 4.226 1.00 0.00 C ATOM 304 CD2 LEU A 23 4.085 -8.445 6.298 1.00 0.00 C ATOM 0 H LEU A 23 0.299 -7.872 4.974 1.00 0.00 H new ATOM 0 HA LEU A 23 1.678 -7.410 2.544 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.523 -7.367 3.679 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.403 -7.129 5.006 1.00 0.00 H new ATOM 0 HG LEU A 23 2.635 -9.736 5.281 1.00 0.00 H new ATOM 0 HD11 LEU A 23 4.919 -10.551 4.826 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.037 -10.170 3.328 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.274 -9.048 3.943 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.562 -9.251 6.855 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.836 -7.710 6.008 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.332 -7.967 6.925 1.00 0.00 H new ATOM 316 N ASP A 24 1.162 -10.563 3.422 1.00 0.00 N ATOM 317 CA ASP A 24 1.164 -11.935 2.943 1.00 0.00 C ATOM 318 C ASP A 24 0.313 -12.076 1.688 1.00 0.00 C ATOM 319 O ASP A 24 0.709 -12.750 0.737 1.00 0.00 O ATOM 320 CB ASP A 24 0.651 -12.846 4.049 1.00 0.00 C ATOM 321 CG ASP A 24 0.773 -14.304 3.635 1.00 0.00 C ATOM 322 OD1 ASP A 24 1.872 -14.887 3.763 1.00 0.00 O ATOM 323 OD2 ASP A 24 -0.267 -14.899 3.275 1.00 0.00 O ATOM 0 H ASP A 24 0.781 -10.458 4.362 1.00 0.00 H new ATOM 0 HA ASP A 24 2.182 -12.222 2.680 1.00 0.00 H new ATOM 0 HB2 ASP A 24 1.218 -12.673 4.964 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -0.390 -12.610 4.270 1.00 0.00 H new ATOM 328 N TYR A 25 -0.858 -11.435 1.668 1.00 0.00 N ATOM 329 CA TYR A 25 -1.742 -11.474 0.513 1.00 0.00 C ATOM 330 C TYR A 25 -1.019 -10.810 -0.664 1.00 0.00 C ATOM 331 O TYR A 25 -0.846 -11.418 -1.718 1.00 0.00 O ATOM 332 CB TYR A 25 -3.088 -10.810 0.847 1.00 0.00 C ATOM 333 CG TYR A 25 -3.854 -11.396 2.029 1.00 0.00 C ATOM 334 CD1 TYR A 25 -4.636 -10.551 2.841 1.00 0.00 C ATOM 335 CD2 TYR A 25 -3.816 -12.775 2.318 1.00 0.00 C ATOM 336 CE1 TYR A 25 -5.403 -11.076 3.898 1.00 0.00 C ATOM 337 CE2 TYR A 25 -4.565 -13.308 3.380 1.00 0.00 C ATOM 338 CZ TYR A 25 -5.382 -12.464 4.160 1.00 0.00 C ATOM 339 OH TYR A 25 -6.170 -13.005 5.129 1.00 0.00 O ATOM 0 H TYR A 25 -1.213 -10.881 2.447 1.00 0.00 H new ATOM 0 HA TYR A 25 -1.977 -12.501 0.233 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -2.909 -9.753 1.045 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -3.725 -10.865 -0.035 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.647 -9.488 2.650 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -3.204 -13.430 1.716 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -6.006 -10.419 4.507 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -4.515 -14.364 3.599 1.00 0.00 H new ATOM 0 HH TYR A 25 -6.024 -13.973 5.167 1.00 0.00 H new ATOM 349 N PHE A 26 -0.553 -9.575 -0.479 1.00 0.00 N ATOM 350 CA PHE A 26 0.154 -8.797 -1.483 1.00 0.00 C ATOM 351 C PHE A 26 1.396 -9.497 -2.048 1.00 0.00 C ATOM 352 O PHE A 26 1.618 -9.454 -3.262 1.00 0.00 O ATOM 353 CB PHE A 26 0.544 -7.454 -0.855 1.00 0.00 C ATOM 354 CG PHE A 26 -0.350 -6.316 -1.280 1.00 0.00 C ATOM 355 CD1 PHE A 26 -0.127 -5.697 -2.516 1.00 0.00 C ATOM 356 CD2 PHE A 26 -1.413 -5.886 -0.470 1.00 0.00 C ATOM 357 CE1 PHE A 26 -0.941 -4.637 -2.938 1.00 0.00 C ATOM 358 CE2 PHE A 26 -2.226 -4.820 -0.888 1.00 0.00 C ATOM 359 CZ PHE A 26 -1.995 -4.191 -2.124 1.00 0.00 C ATOM 0 H PHE A 26 -0.663 -9.077 0.404 1.00 0.00 H new ATOM 0 HA PHE A 26 -0.516 -8.663 -2.332 1.00 0.00 H new ATOM 0 HB2 PHE A 26 0.513 -7.546 0.231 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.573 -7.219 -1.126 1.00 0.00 H new ATOM 0 HD1 PHE A 26 0.678 -6.039 -3.149 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -1.605 -6.375 0.474 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -0.757 -4.162 -3.891 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -3.034 -4.481 -0.256 1.00 0.00 H new ATOM 0 HZ PHE A 26 -2.622 -3.372 -2.445 1.00 0.00 H new ATOM 369 N THR A 27 2.223 -10.116 -1.204 1.00 0.00 N ATOM 370 CA THR A 27 3.429 -10.797 -1.653 1.00 0.00 C ATOM 371 C THR A 27 3.070 -12.050 -2.455 1.00 0.00 C ATOM 372 O THR A 27 3.666 -12.276 -3.510 1.00 0.00 O ATOM 373 CB THR A 27 4.409 -11.046 -0.489 1.00 0.00 C ATOM 374 OG1 THR A 27 3.861 -11.852 0.532 1.00 0.00 O ATOM 375 CG2 THR A 27 4.894 -9.728 0.128 1.00 0.00 C ATOM 0 H THR A 27 2.073 -10.157 -0.196 1.00 0.00 H new ATOM 0 HA THR A 27 3.972 -10.146 -2.338 1.00 0.00 H new ATOM 0 HB THR A 27 5.250 -11.581 -0.930 1.00 0.00 H new ATOM 0 HG1 THR A 27 3.187 -11.340 1.027 1.00 0.00 H new ATOM 0 HG21 THR A 27 5.583 -9.941 0.945 1.00 0.00 H new ATOM 0 HG22 THR A 27 5.404 -9.136 -0.632 1.00 0.00 H new ATOM 0 HG23 THR A 27 4.040 -9.169 0.510 1.00 0.00 H new ATOM 383 N THR A 28 2.075 -12.837 -2.029 1.00 0.00 N ATOM 384 CA THR A 28 1.676 -14.037 -2.762 1.00 0.00 C ATOM 385 C THR A 28 1.125 -13.642 -4.143 1.00 0.00 C ATOM 386 O THR A 28 1.345 -14.364 -5.113 1.00 0.00 O ATOM 387 CB THR A 28 0.702 -14.883 -1.905 1.00 0.00 C ATOM 388 OG1 THR A 28 1.174 -16.203 -1.745 1.00 0.00 O ATOM 389 CG2 THR A 28 -0.737 -14.999 -2.419 1.00 0.00 C ATOM 0 H THR A 28 1.534 -12.662 -1.182 1.00 0.00 H new ATOM 0 HA THR A 28 2.537 -14.678 -2.951 1.00 0.00 H new ATOM 0 HB THR A 28 0.673 -14.323 -0.971 1.00 0.00 H new ATOM 0 HG1 THR A 28 0.540 -16.713 -1.199 1.00 0.00 H new ATOM 0 HG21 THR A 28 -1.320 -15.615 -1.734 1.00 0.00 H new ATOM 0 HG22 THR A 28 -1.182 -14.006 -2.482 1.00 0.00 H new ATOM 0 HG23 THR A 28 -0.734 -15.459 -3.407 1.00 0.00 H new ATOM 397 N GLN A 29 0.449 -12.491 -4.261 1.00 0.00 N ATOM 398 CA GLN A 29 -0.121 -12.026 -5.522 1.00 0.00 C ATOM 399 C GLN A 29 0.937 -11.455 -6.480 1.00 0.00 C ATOM 400 O GLN A 29 0.672 -11.322 -7.673 1.00 0.00 O ATOM 401 CB GLN A 29 -1.190 -10.967 -5.220 1.00 0.00 C ATOM 402 CG GLN A 29 -2.426 -11.468 -4.463 1.00 0.00 C ATOM 403 CD GLN A 29 -3.391 -12.217 -5.371 1.00 0.00 C ATOM 404 OE1 GLN A 29 -3.066 -13.269 -5.912 1.00 0.00 O ATOM 405 NE2 GLN A 29 -4.595 -11.718 -5.570 1.00 0.00 N ATOM 0 H GLN A 29 0.284 -11.858 -3.479 1.00 0.00 H new ATOM 0 HA GLN A 29 -0.563 -12.885 -6.028 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -0.730 -10.168 -4.639 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -1.517 -10.528 -6.163 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -2.112 -12.123 -3.650 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -2.940 -10.621 -4.009 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -4.865 -10.843 -5.120 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -5.256 -12.207 -6.174 1.00 0.00 H new ATOM 414 N GLY A 30 2.121 -11.094 -5.979 1.00 0.00 N ATOM 415 CA GLY A 30 3.213 -10.554 -6.790 1.00 0.00 C ATOM 416 C GLY A 30 2.886 -9.183 -7.384 1.00 0.00 C ATOM 417 O GLY A 30 3.298 -8.855 -8.497 1.00 0.00 O ATOM 0 H GLY A 30 2.350 -11.170 -4.988 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.111 -10.475 -6.177 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.439 -11.251 -7.597 1.00 0.00 H new ATOM 421 N LEU A 31 2.171 -8.351 -6.621 1.00 0.00 N ATOM 422 CA LEU A 31 1.745 -7.012 -7.031 1.00 0.00 C ATOM 423 C LEU A 31 1.984 -5.954 -5.954 1.00 0.00 C ATOM 424 O LEU A 31 1.273 -4.953 -5.896 1.00 0.00 O ATOM 425 CB LEU A 31 0.286 -7.075 -7.533 1.00 0.00 C ATOM 426 CG LEU A 31 -0.696 -7.872 -6.662 1.00 0.00 C ATOM 427 CD1 LEU A 31 -1.003 -7.230 -5.313 1.00 0.00 C ATOM 428 CD2 LEU A 31 -1.987 -8.132 -7.416 1.00 0.00 C ATOM 0 H LEU A 31 1.866 -8.597 -5.679 1.00 0.00 H new ATOM 0 HA LEU A 31 2.370 -6.681 -7.860 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -0.089 -6.056 -7.627 1.00 0.00 H new ATOM 0 HB3 LEU A 31 0.286 -7.508 -8.533 1.00 0.00 H new ATOM 0 HG LEU A 31 -0.191 -8.813 -6.442 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -1.704 -7.858 -4.762 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.081 -7.127 -4.741 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -1.444 -6.246 -5.470 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -2.670 -8.698 -6.783 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -2.447 -7.182 -7.688 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -1.772 -8.703 -8.319 1.00 0.00 H new ATOM 440 N THR A 32 2.938 -6.167 -5.050 1.00 0.00 N ATOM 441 CA THR A 32 3.212 -5.199 -3.995 1.00 0.00 C ATOM 442 C THR A 32 4.164 -4.133 -4.510 1.00 0.00 C ATOM 443 O THR A 32 5.282 -4.437 -4.928 1.00 0.00 O ATOM 444 CB THR A 32 3.764 -5.917 -2.742 1.00 0.00 C ATOM 445 OG1 THR A 32 4.430 -5.047 -1.847 1.00 0.00 O ATOM 446 CG2 THR A 32 4.667 -7.128 -3.003 1.00 0.00 C ATOM 0 H THR A 32 3.530 -6.997 -5.028 1.00 0.00 H new ATOM 0 HA THR A 32 2.287 -4.703 -3.702 1.00 0.00 H new ATOM 0 HB THR A 32 2.848 -6.294 -2.288 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.303 -4.802 -2.218 1.00 0.00 H new ATOM 0 HG21 THR A 32 4.994 -7.550 -2.053 1.00 0.00 H new ATOM 0 HG22 THR A 32 4.113 -7.881 -3.563 1.00 0.00 H new ATOM 0 HG23 THR A 32 5.538 -6.815 -3.580 1.00 0.00 H new ATOM 454 N THR A 33 3.709 -2.879 -4.510 1.00 0.00 N ATOM 455 CA THR A 33 4.531 -1.756 -4.913 1.00 0.00 C ATOM 456 C THR A 33 3.973 -0.475 -4.278 1.00 0.00 C ATOM 457 O THR A 33 2.753 -0.347 -4.159 1.00 0.00 O ATOM 458 CB THR A 33 4.579 -1.706 -6.465 1.00 0.00 C ATOM 459 OG1 THR A 33 4.565 -0.375 -6.954 1.00 0.00 O ATOM 460 CG2 THR A 33 3.444 -2.485 -7.180 1.00 0.00 C ATOM 0 H THR A 33 2.762 -2.622 -4.230 1.00 0.00 H new ATOM 0 HA THR A 33 5.558 -1.861 -4.563 1.00 0.00 H new ATOM 0 HB THR A 33 5.522 -2.199 -6.701 1.00 0.00 H new ATOM 0 HG1 THR A 33 4.758 -0.377 -7.915 1.00 0.00 H new ATOM 0 HG21 THR A 33 3.562 -2.391 -8.259 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.492 -3.537 -6.900 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.479 -2.075 -6.884 1.00 0.00 H new ATOM 468 N ILE A 34 4.835 0.488 -3.942 1.00 0.00 N ATOM 469 CA ILE A 34 4.468 1.777 -3.350 1.00 0.00 C ATOM 470 C ILE A 34 3.953 2.725 -4.438 1.00 0.00 C ATOM 471 O ILE A 34 2.913 3.365 -4.314 1.00 0.00 O ATOM 472 CB ILE A 34 5.634 2.412 -2.554 1.00 0.00 C ATOM 473 CG1 ILE A 34 6.324 1.458 -1.562 1.00 0.00 C ATOM 474 CG2 ILE A 34 5.117 3.616 -1.748 1.00 0.00 C ATOM 475 CD1 ILE A 34 5.449 1.063 -0.362 1.00 0.00 C ATOM 0 H ILE A 34 5.841 0.389 -4.079 1.00 0.00 H new ATOM 0 HA ILE A 34 3.668 1.598 -2.631 1.00 0.00 H new ATOM 0 HB ILE A 34 6.371 2.696 -3.306 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.625 0.554 -2.092 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.235 1.930 -1.194 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.941 4.060 -1.189 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.699 4.357 -2.429 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.345 3.285 -1.054 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.007 0.390 0.289 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.169 1.958 0.194 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.549 0.561 -0.717 1.00 0.00 H new ATOM 487 N TYR A 35 4.697 2.788 -5.541 1.00 0.00 N ATOM 488 CA TYR A 35 4.431 3.634 -6.694 1.00 0.00 C ATOM 489 C TYR A 35 3.062 3.329 -7.289 1.00 0.00 C ATOM 490 O TYR A 35 2.446 4.199 -7.902 1.00 0.00 O ATOM 491 CB TYR A 35 5.556 3.441 -7.727 1.00 0.00 C ATOM 492 CG TYR A 35 6.954 3.627 -7.158 1.00 0.00 C ATOM 493 CD1 TYR A 35 7.574 2.579 -6.447 1.00 0.00 C ATOM 494 CD2 TYR A 35 7.603 4.872 -7.262 1.00 0.00 C ATOM 495 CE1 TYR A 35 8.800 2.784 -5.789 1.00 0.00 C ATOM 496 CE2 TYR A 35 8.851 5.069 -6.646 1.00 0.00 C ATOM 497 CZ TYR A 35 9.454 4.033 -5.897 1.00 0.00 C ATOM 498 OH TYR A 35 10.644 4.239 -5.266 1.00 0.00 O ATOM 0 H TYR A 35 5.539 2.224 -5.656 1.00 0.00 H new ATOM 0 HA TYR A 35 4.414 4.679 -6.384 1.00 0.00 H new ATOM 0 HB2 TYR A 35 5.478 2.440 -8.152 1.00 0.00 H new ATOM 0 HB3 TYR A 35 5.410 4.147 -8.545 1.00 0.00 H new ATOM 0 HD1 TYR A 35 7.102 1.608 -6.407 1.00 0.00 H new ATOM 0 HD2 TYR A 35 7.142 5.676 -7.816 1.00 0.00 H new ATOM 0 HE1 TYR A 35 9.240 1.990 -5.203 1.00 0.00 H new ATOM 0 HE2 TYR A 35 9.353 6.020 -6.746 1.00 0.00 H new ATOM 0 HH TYR A 35 10.956 5.151 -5.445 1.00 0.00 H new ATOM 508 N GLN A 36 2.589 2.091 -7.149 1.00 0.00 N ATOM 509 CA GLN A 36 1.287 1.713 -7.675 1.00 0.00 C ATOM 510 C GLN A 36 0.200 2.125 -6.682 1.00 0.00 C ATOM 511 O GLN A 36 -0.788 2.708 -7.118 1.00 0.00 O ATOM 512 CB GLN A 36 1.235 0.221 -7.961 1.00 0.00 C ATOM 513 CG GLN A 36 1.979 -0.258 -9.212 1.00 0.00 C ATOM 514 CD GLN A 36 1.317 0.159 -10.518 1.00 0.00 C ATOM 515 OE1 GLN A 36 0.290 -0.385 -10.913 1.00 0.00 O ATOM 516 NE2 GLN A 36 1.921 1.086 -11.237 1.00 0.00 N ATOM 0 H GLN A 36 3.090 1.338 -6.677 1.00 0.00 H new ATOM 0 HA GLN A 36 1.115 2.231 -8.618 1.00 0.00 H new ATOM 0 HB2 GLN A 36 1.642 -0.307 -7.098 1.00 0.00 H new ATOM 0 HB3 GLN A 36 0.189 -0.074 -8.051 1.00 0.00 H new ATOM 0 HG2 GLN A 36 2.996 0.133 -9.190 1.00 0.00 H new ATOM 0 HG3 GLN A 36 2.054 -1.345 -9.185 1.00 0.00 H new ATOM 0 HE21 GLN A 36 2.774 1.526 -10.890 1.00 0.00 H new ATOM 0 HE22 GLN A 36 1.535 1.363 -12.140 1.00 0.00 H new ATOM 525 N ILE A 37 0.350 1.876 -5.367 1.00 0.00 N ATOM 526 CA ILE A 37 -0.685 2.285 -4.401 1.00 0.00 C ATOM 527 C ILE A 37 -0.890 3.801 -4.408 1.00 0.00 C ATOM 528 O ILE A 37 -1.961 4.257 -4.008 1.00 0.00 O ATOM 529 CB ILE A 37 -0.495 1.730 -2.972 1.00 0.00 C ATOM 530 CG1 ILE A 37 0.892 2.039 -2.401 1.00 0.00 C ATOM 531 CG2 ILE A 37 -0.801 0.226 -2.973 1.00 0.00 C ATOM 532 CD1 ILE A 37 1.082 1.634 -0.940 1.00 0.00 C ATOM 0 H ILE A 37 1.157 1.405 -4.957 1.00 0.00 H new ATOM 0 HA ILE A 37 -1.603 1.815 -4.753 1.00 0.00 H new ATOM 0 HB ILE A 37 -1.197 2.234 -2.307 1.00 0.00 H new ATOM 0 HG12 ILE A 37 1.642 1.529 -3.006 1.00 0.00 H new ATOM 0 HG13 ILE A 37 1.080 3.109 -2.495 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -0.669 -0.173 -1.967 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -1.830 0.064 -3.295 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -0.122 -0.283 -3.657 1.00 0.00 H new ATOM 0 HD11 ILE A 37 2.092 1.890 -0.620 1.00 0.00 H new ATOM 0 HD12 ILE A 37 0.359 2.163 -0.319 1.00 0.00 H new ATOM 0 HD13 ILE A 37 0.930 0.559 -0.838 1.00 0.00 H new ATOM 544 N GLU A 38 0.086 4.564 -4.908 1.00 0.00 N ATOM 545 CA GLU A 38 0.015 6.011 -5.013 1.00 0.00 C ATOM 546 C GLU A 38 -1.166 6.381 -5.921 1.00 0.00 C ATOM 547 O GLU A 38 -1.838 7.383 -5.682 1.00 0.00 O ATOM 548 CB GLU A 38 1.361 6.535 -5.558 1.00 0.00 C ATOM 549 CG GLU A 38 1.674 8.004 -5.232 1.00 0.00 C ATOM 550 CD GLU A 38 0.979 9.013 -6.149 1.00 0.00 C ATOM 551 OE1 GLU A 38 0.122 9.778 -5.652 1.00 0.00 O ATOM 552 OE2 GLU A 38 1.318 9.074 -7.354 1.00 0.00 O ATOM 0 H GLU A 38 0.963 4.178 -5.257 1.00 0.00 H new ATOM 0 HA GLU A 38 -0.154 6.474 -4.041 1.00 0.00 H new ATOM 0 HB2 GLU A 38 2.162 5.913 -5.160 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.369 6.411 -6.641 1.00 0.00 H new ATOM 0 HG2 GLU A 38 1.382 8.206 -4.201 1.00 0.00 H new ATOM 0 HG3 GLU A 38 2.752 8.156 -5.294 1.00 0.00 H new ATOM 559 N HIS A 39 -1.468 5.570 -6.942 1.00 0.00 N ATOM 560 CA HIS A 39 -2.574 5.834 -7.850 1.00 0.00 C ATOM 561 C HIS A 39 -3.703 4.812 -7.739 1.00 0.00 C ATOM 562 O HIS A 39 -4.826 5.169 -8.086 1.00 0.00 O ATOM 563 CB HIS A 39 -2.055 5.934 -9.288 1.00 0.00 C ATOM 564 CG HIS A 39 -1.647 4.620 -9.898 1.00 0.00 C ATOM 565 ND1 HIS A 39 -2.497 3.634 -10.357 1.00 0.00 N ATOM 566 CD2 HIS A 39 -0.367 4.196 -10.103 1.00 0.00 C ATOM 567 CE1 HIS A 39 -1.743 2.610 -10.789 1.00 0.00 C ATOM 568 NE2 HIS A 39 -0.444 2.948 -10.722 1.00 0.00 N ATOM 0 H HIS A 39 -0.951 4.717 -7.156 1.00 0.00 H new ATOM 0 HA HIS A 39 -3.011 6.788 -7.556 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -2.829 6.384 -9.910 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -1.200 6.609 -9.306 1.00 0.00 H new ATOM 0 HD1 HIS A 39 -3.516 3.676 -10.366 1.00 0.00 H new ATOM 0 HD2 HIS A 39 0.535 4.726 -9.837 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -2.122 1.661 -11.137 1.00 0.00 H new ATOM 576 N TYR A 40 -3.462 3.596 -7.238 1.00 0.00 N ATOM 577 CA TYR A 40 -4.500 2.575 -7.130 1.00 0.00 C ATOM 578 C TYR A 40 -5.603 3.065 -6.190 1.00 0.00 C ATOM 579 O TYR A 40 -5.395 3.191 -4.982 1.00 0.00 O ATOM 580 CB TYR A 40 -3.923 1.201 -6.722 1.00 0.00 C ATOM 581 CG TYR A 40 -3.551 0.271 -7.873 1.00 0.00 C ATOM 582 CD1 TYR A 40 -2.349 -0.483 -7.886 1.00 0.00 C ATOM 583 CD2 TYR A 40 -4.488 0.080 -8.911 1.00 0.00 C ATOM 584 CE1 TYR A 40 -2.079 -1.331 -8.976 1.00 0.00 C ATOM 585 CE2 TYR A 40 -4.211 -0.769 -9.993 1.00 0.00 C ATOM 586 CZ TYR A 40 -2.977 -1.441 -10.055 1.00 0.00 C ATOM 587 OH TYR A 40 -2.657 -2.177 -11.154 1.00 0.00 O ATOM 0 H TYR A 40 -2.548 3.297 -6.899 1.00 0.00 H new ATOM 0 HA TYR A 40 -4.944 2.416 -8.113 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -3.035 1.367 -6.112 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -4.653 0.694 -6.091 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -1.648 -0.407 -7.068 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -5.435 0.597 -8.872 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -1.166 -1.908 -8.985 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -4.943 -0.906 -10.775 1.00 0.00 H new ATOM 0 HH TYR A 40 -3.395 -2.142 -11.798 1.00 0.00 H new ATOM 597 N SER A 41 -6.771 3.371 -6.750 1.00 0.00 N ATOM 598 CA SER A 41 -7.922 3.861 -6.013 1.00 0.00 C ATOM 599 C SER A 41 -8.600 2.749 -5.207 1.00 0.00 C ATOM 600 O SER A 41 -8.286 1.561 -5.333 1.00 0.00 O ATOM 601 CB SER A 41 -8.903 4.506 -7.005 1.00 0.00 C ATOM 602 OG SER A 41 -8.237 5.437 -7.839 1.00 0.00 O ATOM 0 H SER A 41 -6.942 3.281 -7.752 1.00 0.00 H new ATOM 0 HA SER A 41 -7.589 4.605 -5.289 1.00 0.00 H new ATOM 0 HB2 SER A 41 -9.370 3.733 -7.616 1.00 0.00 H new ATOM 0 HB3 SER A 41 -9.702 5.007 -6.459 1.00 0.00 H new ATOM 0 HG SER A 41 -8.879 5.834 -8.464 1.00 0.00 H new ATOM 608 N MET A 42 -9.579 3.154 -4.397 1.00 0.00 N ATOM 609 CA MET A 42 -10.361 2.288 -3.527 1.00 0.00 C ATOM 610 C MET A 42 -11.012 1.115 -4.265 1.00 0.00 C ATOM 611 O MET A 42 -11.081 0.024 -3.701 1.00 0.00 O ATOM 612 CB MET A 42 -11.454 3.120 -2.844 1.00 0.00 C ATOM 613 CG MET A 42 -10.939 4.168 -1.851 1.00 0.00 C ATOM 614 SD MET A 42 -10.011 3.520 -0.431 1.00 0.00 S ATOM 615 CE MET A 42 -10.182 4.948 0.667 1.00 0.00 C ATOM 0 H MET A 42 -9.856 4.133 -4.330 1.00 0.00 H new ATOM 0 HA MET A 42 -9.672 1.862 -2.798 1.00 0.00 H new ATOM 0 HB2 MET A 42 -12.040 3.625 -3.612 1.00 0.00 H new ATOM 0 HB3 MET A 42 -12.130 2.445 -2.320 1.00 0.00 H new ATOM 0 HG2 MET A 42 -10.301 4.869 -2.389 1.00 0.00 H new ATOM 0 HG3 MET A 42 -11.791 4.736 -1.476 1.00 0.00 H new ATOM 0 HE1 MET A 42 -9.320 5.001 1.332 1.00 0.00 H new ATOM 0 HE2 MET A 42 -10.238 5.860 0.072 1.00 0.00 H new ATOM 0 HE3 MET A 42 -11.091 4.845 1.259 1.00 0.00 H new ATOM 625 N ASP A 43 -11.479 1.319 -5.500 1.00 0.00 N ATOM 626 CA ASP A 43 -12.128 0.278 -6.300 1.00 0.00 C ATOM 627 C ASP A 43 -11.186 -0.876 -6.630 1.00 0.00 C ATOM 628 O ASP A 43 -11.576 -2.043 -6.561 1.00 0.00 O ATOM 629 CB ASP A 43 -12.635 0.868 -7.617 1.00 0.00 C ATOM 630 CG ASP A 43 -13.413 -0.181 -8.404 1.00 0.00 C ATOM 631 OD1 ASP A 43 -12.853 -0.841 -9.303 1.00 0.00 O ATOM 632 OD2 ASP A 43 -14.647 -0.277 -8.197 1.00 0.00 O ATOM 0 H ASP A 43 -11.416 2.219 -5.976 1.00 0.00 H new ATOM 0 HA ASP A 43 -12.952 -0.107 -5.700 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -13.273 1.728 -7.416 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -11.794 1.227 -8.210 1.00 0.00 H new ATOM 637 N ASP A 44 -9.947 -0.548 -7.004 1.00 0.00 N ATOM 638 CA ASP A 44 -8.944 -1.547 -7.355 1.00 0.00 C ATOM 639 C ASP A 44 -8.549 -2.303 -6.097 1.00 0.00 C ATOM 640 O ASP A 44 -8.522 -3.536 -6.103 1.00 0.00 O ATOM 641 CB ASP A 44 -7.730 -0.904 -8.043 1.00 0.00 C ATOM 642 CG ASP A 44 -7.629 -1.361 -9.495 1.00 0.00 C ATOM 643 OD1 ASP A 44 -7.521 -0.501 -10.396 1.00 0.00 O ATOM 644 OD2 ASP A 44 -7.709 -2.577 -9.776 1.00 0.00 O ATOM 0 H ASP A 44 -9.615 0.414 -7.071 1.00 0.00 H new ATOM 0 HA ASP A 44 -9.364 -2.250 -8.075 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -7.816 0.182 -8.003 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -6.819 -1.171 -7.508 1.00 0.00 H new ATOM 649 N LEU A 45 -8.312 -1.571 -4.998 1.00 0.00 N ATOM 650 CA LEU A 45 -7.959 -2.168 -3.715 1.00 0.00 C ATOM 651 C LEU A 45 -9.074 -3.144 -3.328 1.00 0.00 C ATOM 652 O LEU A 45 -8.804 -4.253 -2.871 1.00 0.00 O ATOM 653 CB LEU A 45 -7.808 -1.098 -2.618 1.00 0.00 C ATOM 654 CG LEU A 45 -6.562 -0.197 -2.699 1.00 0.00 C ATOM 655 CD1 LEU A 45 -6.672 0.881 -1.609 1.00 0.00 C ATOM 656 CD2 LEU A 45 -5.270 -0.995 -2.481 1.00 0.00 C ATOM 0 H LEU A 45 -8.361 -0.552 -4.980 1.00 0.00 H new ATOM 0 HA LEU A 45 -7.002 -2.681 -3.809 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -8.692 -0.460 -2.641 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -7.803 -1.600 -1.651 1.00 0.00 H new ATOM 0 HG LEU A 45 -6.520 0.247 -3.693 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -5.797 1.530 -1.650 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -7.572 1.474 -1.773 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -6.725 0.405 -0.630 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -4.413 -0.325 -2.546 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -5.292 -1.462 -1.496 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -5.185 -1.767 -3.246 1.00 0.00 H new ATOM 668 N ALA A 46 -10.334 -2.743 -3.508 1.00 0.00 N ATOM 669 CA ALA A 46 -11.480 -3.580 -3.199 1.00 0.00 C ATOM 670 C ALA A 46 -11.454 -4.862 -4.031 1.00 0.00 C ATOM 671 O ALA A 46 -11.764 -5.936 -3.504 1.00 0.00 O ATOM 672 CB ALA A 46 -12.772 -2.799 -3.414 1.00 0.00 C ATOM 0 H ALA A 46 -10.582 -1.824 -3.874 1.00 0.00 H new ATOM 0 HA ALA A 46 -11.432 -3.872 -2.150 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -13.625 -3.436 -3.180 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -12.782 -1.925 -2.763 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -12.834 -2.477 -4.454 1.00 0.00 H new ATOM 678 N SER A 47 -11.091 -4.762 -5.312 1.00 0.00 N ATOM 679 CA SER A 47 -11.001 -5.903 -6.209 1.00 0.00 C ATOM 680 C SER A 47 -9.911 -6.863 -5.706 1.00 0.00 C ATOM 681 O SER A 47 -10.055 -8.080 -5.831 1.00 0.00 O ATOM 682 CB SER A 47 -10.774 -5.397 -7.635 1.00 0.00 C ATOM 683 OG SER A 47 -10.987 -6.433 -8.572 1.00 0.00 O ATOM 0 H SER A 47 -10.850 -3.875 -5.754 1.00 0.00 H new ATOM 0 HA SER A 47 -11.929 -6.475 -6.223 1.00 0.00 H new ATOM 0 HB2 SER A 47 -11.449 -4.567 -7.843 1.00 0.00 H new ATOM 0 HB3 SER A 47 -9.758 -5.014 -7.733 1.00 0.00 H new ATOM 0 HG SER A 47 -10.839 -6.090 -9.478 1.00 0.00 H new ATOM 689 N LEU A 48 -8.851 -6.362 -5.059 1.00 0.00 N ATOM 690 CA LEU A 48 -7.767 -7.179 -4.499 1.00 0.00 C ATOM 691 C LEU A 48 -8.221 -7.866 -3.191 1.00 0.00 C ATOM 692 O LEU A 48 -7.385 -8.187 -2.341 1.00 0.00 O ATOM 693 CB LEU A 48 -6.492 -6.343 -4.257 1.00 0.00 C ATOM 694 CG LEU A 48 -5.821 -5.729 -5.494 1.00 0.00 C ATOM 695 CD1 LEU A 48 -4.571 -4.984 -5.027 1.00 0.00 C ATOM 696 CD2 LEU A 48 -5.394 -6.757 -6.543 1.00 0.00 C ATOM 0 H LEU A 48 -8.720 -5.362 -4.908 1.00 0.00 H new ATOM 0 HA LEU A 48 -7.524 -7.949 -5.231 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -6.741 -5.535 -3.570 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.761 -6.976 -3.753 1.00 0.00 H new ATOM 0 HG LEU A 48 -6.556 -5.078 -5.968 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -4.072 -4.536 -5.886 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -4.855 -4.201 -4.324 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -3.893 -5.683 -4.537 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.928 -6.245 -7.385 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -4.680 -7.452 -6.101 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -6.269 -7.307 -6.891 1.00 0.00 H new ATOM 708 N LYS A 49 -9.533 -8.059 -2.973 1.00 0.00 N ATOM 709 CA LYS A 49 -10.138 -8.702 -1.803 1.00 0.00 C ATOM 710 C LYS A 49 -9.971 -7.864 -0.526 1.00 0.00 C ATOM 711 O LYS A 49 -10.054 -8.392 0.583 1.00 0.00 O ATOM 712 CB LYS A 49 -9.600 -10.152 -1.749 1.00 0.00 C ATOM 713 CG LYS A 49 -10.442 -11.208 -1.023 1.00 0.00 C ATOM 714 CD LYS A 49 -10.149 -11.328 0.480 1.00 0.00 C ATOM 715 CE LYS A 49 -10.235 -12.772 0.975 1.00 0.00 C ATOM 716 NZ LYS A 49 -9.666 -12.915 2.328 1.00 0.00 N ATOM 0 H LYS A 49 -10.234 -7.753 -3.647 1.00 0.00 H new ATOM 0 HA LYS A 49 -11.223 -8.761 -1.888 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -9.452 -10.491 -2.774 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -8.618 -10.126 -1.277 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -11.497 -10.969 -1.157 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -10.272 -12.177 -1.493 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -9.154 -10.934 0.686 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -10.857 -10.713 1.036 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -11.276 -13.094 0.981 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -9.703 -13.427 0.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -9.741 -13.906 2.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -8.666 -12.631 2.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -10.190 -12.309 2.991 1.00 0.00 H new ATOM 730 N ILE A 50 -9.761 -6.550 -0.637 1.00 0.00 N ATOM 731 CA ILE A 50 -9.567 -5.670 0.513 1.00 0.00 C ATOM 732 C ILE A 50 -10.912 -4.996 0.879 1.00 0.00 C ATOM 733 O ILE A 50 -11.368 -4.113 0.150 1.00 0.00 O ATOM 734 CB ILE A 50 -8.397 -4.695 0.236 1.00 0.00 C ATOM 735 CG1 ILE A 50 -7.182 -5.434 -0.382 1.00 0.00 C ATOM 736 CG2 ILE A 50 -7.949 -4.082 1.562 1.00 0.00 C ATOM 737 CD1 ILE A 50 -5.925 -4.589 -0.579 1.00 0.00 C ATOM 0 H ILE A 50 -9.721 -6.066 -1.534 1.00 0.00 H new ATOM 0 HA ILE A 50 -9.269 -6.232 1.398 1.00 0.00 H new ATOM 0 HB ILE A 50 -8.743 -3.934 -0.463 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -6.932 -6.281 0.256 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -7.480 -5.840 -1.349 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -7.124 -3.392 1.384 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -8.782 -3.543 2.014 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -7.621 -4.873 2.236 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -5.138 -5.204 -1.017 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -6.147 -3.756 -1.246 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -5.591 -4.204 0.384 1.00 0.00 H new ATOM 749 N PRO A 51 -11.585 -5.383 1.982 1.00 0.00 N ATOM 750 CA PRO A 51 -12.865 -4.802 2.388 1.00 0.00 C ATOM 751 C PRO A 51 -12.671 -3.350 2.817 1.00 0.00 C ATOM 752 O PRO A 51 -11.651 -3.028 3.427 1.00 0.00 O ATOM 753 CB PRO A 51 -13.361 -5.664 3.555 1.00 0.00 C ATOM 754 CG PRO A 51 -12.066 -6.201 4.154 1.00 0.00 C ATOM 755 CD PRO A 51 -11.175 -6.394 2.938 1.00 0.00 C ATOM 0 HA PRO A 51 -13.588 -4.793 1.573 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -13.928 -5.078 4.278 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -14.013 -6.468 3.215 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -11.630 -5.500 4.865 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -12.227 -7.138 4.688 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -10.124 -6.279 3.202 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -11.292 -7.395 2.523 1.00 0.00 H new ATOM 763 N GLU A 52 -13.675 -2.500 2.581 1.00 0.00 N ATOM 764 CA GLU A 52 -13.692 -1.068 2.892 1.00 0.00 C ATOM 765 C GLU A 52 -13.104 -0.713 4.263 1.00 0.00 C ATOM 766 O GLU A 52 -12.259 0.176 4.360 1.00 0.00 O ATOM 767 CB GLU A 52 -15.119 -0.520 2.722 1.00 0.00 C ATOM 768 CG GLU A 52 -16.094 -0.972 3.824 1.00 0.00 C ATOM 769 CD GLU A 52 -17.545 -0.672 3.465 1.00 0.00 C ATOM 770 OE1 GLU A 52 -18.013 -1.316 2.496 1.00 0.00 O ATOM 771 OE2 GLU A 52 -18.166 0.172 4.161 1.00 0.00 O ATOM 0 H GLU A 52 -14.544 -2.809 2.145 1.00 0.00 H new ATOM 0 HA GLU A 52 -13.027 -0.582 2.179 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -15.081 0.569 2.708 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -15.507 -0.837 1.754 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -15.977 -2.042 3.994 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -15.841 -0.471 4.759 1.00 0.00 H new ATOM 778 N GLN A 53 -13.477 -1.468 5.300 1.00 0.00 N ATOM 779 CA GLN A 53 -13.051 -1.264 6.675 1.00 0.00 C ATOM 780 C GLN A 53 -11.535 -1.239 6.839 1.00 0.00 C ATOM 781 O GLN A 53 -11.026 -0.477 7.658 1.00 0.00 O ATOM 782 CB GLN A 53 -13.708 -2.348 7.543 1.00 0.00 C ATOM 783 CG GLN A 53 -13.673 -2.007 9.036 1.00 0.00 C ATOM 784 CD GLN A 53 -14.612 -2.909 9.832 1.00 0.00 C ATOM 785 OE1 GLN A 53 -14.474 -4.129 9.830 1.00 0.00 O ATOM 786 NE2 GLN A 53 -15.598 -2.347 10.514 1.00 0.00 N ATOM 0 H GLN A 53 -14.106 -2.264 5.195 1.00 0.00 H new ATOM 0 HA GLN A 53 -13.377 -0.276 7.000 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -14.743 -2.482 7.229 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -13.199 -3.298 7.379 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -12.656 -2.115 9.412 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -13.957 -0.965 9.180 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -15.707 -1.333 10.511 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -16.249 -2.928 11.042 1.00 0.00 H new ATOM 795 N PHE A 54 -10.810 -2.046 6.072 1.00 0.00 N ATOM 796 CA PHE A 54 -9.360 -2.104 6.134 1.00 0.00 C ATOM 797 C PHE A 54 -8.752 -1.397 4.913 1.00 0.00 C ATOM 798 O PHE A 54 -7.697 -0.782 5.005 1.00 0.00 O ATOM 799 CB PHE A 54 -8.949 -3.561 6.293 1.00 0.00 C ATOM 800 CG PHE A 54 -7.469 -3.731 6.145 1.00 0.00 C ATOM 801 CD1 PHE A 54 -6.978 -3.942 4.854 1.00 0.00 C ATOM 802 CD2 PHE A 54 -6.595 -3.550 7.231 1.00 0.00 C ATOM 803 CE1 PHE A 54 -5.598 -3.981 4.638 1.00 0.00 C ATOM 804 CE2 PHE A 54 -5.208 -3.543 6.998 1.00 0.00 C ATOM 805 CZ PHE A 54 -4.708 -3.756 5.700 1.00 0.00 C ATOM 0 H PHE A 54 -11.218 -2.681 5.386 1.00 0.00 H new ATOM 0 HA PHE A 54 -8.968 -1.566 6.997 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -9.262 -3.924 7.272 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -9.463 -4.169 5.548 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -7.661 -4.074 4.028 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -6.983 -3.418 8.230 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -5.214 -4.185 3.649 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -4.525 -3.374 7.817 1.00 0.00 H new ATOM 0 HZ PHE A 54 -3.643 -3.746 5.521 1.00 0.00 H new ATOM 815 N ARG A 55 -9.417 -1.411 3.760 1.00 0.00 N ATOM 816 CA ARG A 55 -9.001 -0.751 2.525 1.00 0.00 C ATOM 817 C ARG A 55 -8.817 0.748 2.811 1.00 0.00 C ATOM 818 O ARG A 55 -7.836 1.351 2.375 1.00 0.00 O ATOM 819 CB ARG A 55 -10.082 -1.107 1.500 1.00 0.00 C ATOM 820 CG ARG A 55 -9.997 -0.458 0.115 1.00 0.00 C ATOM 821 CD ARG A 55 -11.225 0.407 -0.198 1.00 0.00 C ATOM 822 NE ARG A 55 -12.446 -0.372 -0.481 1.00 0.00 N ATOM 823 CZ ARG A 55 -13.652 0.174 -0.707 1.00 0.00 C ATOM 824 NH1 ARG A 55 -13.907 1.448 -0.439 1.00 0.00 N ATOM 825 NH2 ARG A 55 -14.653 -0.541 -1.196 1.00 0.00 N ATOM 0 H ARG A 55 -10.303 -1.906 3.657 1.00 0.00 H new ATOM 0 HA ARG A 55 -8.039 -1.072 2.125 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -10.071 -2.188 1.364 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -11.050 -0.850 1.931 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -9.098 0.156 0.058 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -9.900 -1.235 -0.643 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -11.416 1.070 0.646 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -11.002 1.040 -1.057 1.00 0.00 H new ATOM 0 HE ARG A 55 -12.369 -1.389 -0.507 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -13.176 2.043 -0.050 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -14.834 1.832 -0.622 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -14.517 -1.529 -1.410 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -15.560 -0.104 -1.359 1.00 0.00 H new ATOM 839 N HIS A 56 -9.704 1.348 3.608 1.00 0.00 N ATOM 840 CA HIS A 56 -9.590 2.753 3.974 1.00 0.00 C ATOM 841 C HIS A 56 -8.336 2.948 4.849 1.00 0.00 C ATOM 842 O HIS A 56 -7.792 4.047 4.893 1.00 0.00 O ATOM 843 CB HIS A 56 -10.878 3.193 4.687 1.00 0.00 C ATOM 844 CG HIS A 56 -11.057 4.674 4.946 1.00 0.00 C ATOM 845 ND1 HIS A 56 -12.114 5.210 5.643 1.00 0.00 N ATOM 846 CD2 HIS A 56 -10.296 5.728 4.506 1.00 0.00 C ATOM 847 CE1 HIS A 56 -12.007 6.544 5.616 1.00 0.00 C ATOM 848 NE2 HIS A 56 -10.890 6.910 4.967 1.00 0.00 N ATOM 0 H HIS A 56 -10.512 0.875 4.012 1.00 0.00 H new ATOM 0 HA HIS A 56 -9.473 3.379 3.089 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -11.726 2.849 4.094 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -10.927 2.675 5.645 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -9.398 5.658 3.910 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -12.718 7.229 6.054 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -10.543 7.860 4.836 1.00 0.00 H new ATOM 856 N ALA A 57 -7.859 1.926 5.574 1.00 0.00 N ATOM 857 CA ALA A 57 -6.669 2.013 6.411 1.00 0.00 C ATOM 858 C ALA A 57 -5.438 2.163 5.524 1.00 0.00 C ATOM 859 O ALA A 57 -4.706 3.140 5.692 1.00 0.00 O ATOM 860 CB ALA A 57 -6.525 0.808 7.351 1.00 0.00 C ATOM 0 H ALA A 57 -8.300 1.006 5.591 1.00 0.00 H new ATOM 0 HA ALA A 57 -6.769 2.890 7.050 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -5.623 0.922 7.953 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -7.394 0.752 8.007 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -6.456 -0.107 6.762 1.00 0.00 H new ATOM 866 N ILE A 58 -5.199 1.233 4.586 1.00 0.00 N ATOM 867 CA ILE A 58 -4.043 1.301 3.699 1.00 0.00 C ATOM 868 C ILE A 58 -4.017 2.627 2.940 1.00 0.00 C ATOM 869 O ILE A 58 -2.988 3.307 2.929 1.00 0.00 O ATOM 870 CB ILE A 58 -3.986 0.076 2.736 1.00 0.00 C ATOM 871 CG1 ILE A 58 -2.934 0.346 1.637 1.00 0.00 C ATOM 872 CG2 ILE A 58 -5.335 -0.306 2.103 1.00 0.00 C ATOM 873 CD1 ILE A 58 -2.630 -0.771 0.650 1.00 0.00 C ATOM 0 H ILE A 58 -5.799 0.423 4.427 1.00 0.00 H new ATOM 0 HA ILE A 58 -3.144 1.258 4.315 1.00 0.00 H new ATOM 0 HB ILE A 58 -3.705 -0.783 3.345 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -3.262 1.215 1.067 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -2.001 0.621 2.128 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -5.199 -1.167 1.449 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -6.048 -0.556 2.889 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -5.715 0.534 1.522 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -1.874 -0.434 -0.059 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -2.258 -1.642 1.190 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -3.539 -1.038 0.112 1.00 0.00 H new ATOM 885 N TRP A 59 -5.141 2.966 2.310 1.00 0.00 N ATOM 886 CA TRP A 59 -5.252 4.165 1.504 1.00 0.00 C ATOM 887 C TRP A 59 -5.021 5.406 2.348 1.00 0.00 C ATOM 888 O TRP A 59 -4.165 6.203 1.992 1.00 0.00 O ATOM 889 CB TRP A 59 -6.547 4.178 0.689 1.00 0.00 C ATOM 890 CG TRP A 59 -6.417 4.812 -0.665 1.00 0.00 C ATOM 891 CD1 TRP A 59 -5.714 4.320 -1.709 1.00 0.00 C ATOM 892 CD2 TRP A 59 -6.996 6.051 -1.160 1.00 0.00 C ATOM 893 NE1 TRP A 59 -5.836 5.146 -2.804 1.00 0.00 N ATOM 894 CE2 TRP A 59 -6.646 6.220 -2.532 1.00 0.00 C ATOM 895 CE3 TRP A 59 -7.779 7.052 -0.571 1.00 0.00 C ATOM 896 CZ2 TRP A 59 -7.080 7.313 -3.293 1.00 0.00 C ATOM 897 CZ3 TRP A 59 -8.250 8.138 -1.335 1.00 0.00 C ATOM 898 CH2 TRP A 59 -7.901 8.275 -2.687 1.00 0.00 C ATOM 0 H TRP A 59 -5.997 2.412 2.349 1.00 0.00 H new ATOM 0 HA TRP A 59 -4.457 4.167 0.758 1.00 0.00 H new ATOM 0 HB2 TRP A 59 -6.895 3.153 0.565 1.00 0.00 H new ATOM 0 HB3 TRP A 59 -7.313 4.709 1.254 1.00 0.00 H new ATOM 0 HD1 TRP A 59 -5.137 3.407 -1.688 1.00 0.00 H new ATOM 0 HE1 TRP A 59 -5.382 4.981 -3.702 1.00 0.00 H new ATOM 0 HE3 TRP A 59 -8.024 6.991 0.479 1.00 0.00 H new ATOM 0 HZ2 TRP A 59 -6.788 7.413 -4.328 1.00 0.00 H new ATOM 0 HZ3 TRP A 59 -8.889 8.876 -0.873 1.00 0.00 H new ATOM 0 HH2 TRP A 59 -8.263 9.117 -3.258 1.00 0.00 H new ATOM 909 N LYS A 60 -5.709 5.577 3.485 1.00 0.00 N ATOM 910 CA LYS A 60 -5.490 6.757 4.326 1.00 0.00 C ATOM 911 C LYS A 60 -4.016 6.836 4.715 1.00 0.00 C ATOM 912 O LYS A 60 -3.440 7.914 4.656 1.00 0.00 O ATOM 913 CB LYS A 60 -6.410 6.716 5.564 1.00 0.00 C ATOM 914 CG LYS A 60 -6.506 8.015 6.387 1.00 0.00 C ATOM 915 CD LYS A 60 -5.334 8.385 7.312 1.00 0.00 C ATOM 916 CE LYS A 60 -5.091 7.388 8.450 1.00 0.00 C ATOM 917 NZ LYS A 60 -5.757 7.803 9.696 1.00 0.00 N ATOM 0 H LYS A 60 -6.410 4.925 3.837 1.00 0.00 H new ATOM 0 HA LYS A 60 -5.744 7.658 3.768 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -7.413 6.444 5.236 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -6.063 5.919 6.222 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -6.651 8.840 5.689 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -7.406 7.954 7.000 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -4.426 8.465 6.714 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -5.521 9.369 7.741 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -5.455 6.404 8.154 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -4.020 7.292 8.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -5.568 7.102 10.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -5.392 8.730 9.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -6.782 7.870 9.536 1.00 0.00 H new ATOM 931 N GLY A 61 -3.402 5.711 5.090 1.00 0.00 N ATOM 932 CA GLY A 61 -2.004 5.706 5.506 1.00 0.00 C ATOM 933 C GLY A 61 -1.055 6.237 4.433 1.00 0.00 C ATOM 934 O GLY A 61 -0.243 7.132 4.692 1.00 0.00 O ATOM 0 H GLY A 61 -3.852 4.796 5.113 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -1.898 6.310 6.407 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -1.713 4.689 5.768 1.00 0.00 H new ATOM 938 N ILE A 62 -1.168 5.709 3.216 1.00 0.00 N ATOM 939 CA ILE A 62 -0.298 6.143 2.126 1.00 0.00 C ATOM 940 C ILE A 62 -0.649 7.538 1.645 1.00 0.00 C ATOM 941 O ILE A 62 0.257 8.311 1.356 1.00 0.00 O ATOM 942 CB ILE A 62 -0.249 5.095 1.019 1.00 0.00 C ATOM 943 CG1 ILE A 62 0.996 5.246 0.127 1.00 0.00 C ATOM 944 CG2 ILE A 62 -1.511 4.985 0.153 1.00 0.00 C ATOM 945 CD1 ILE A 62 2.306 4.887 0.837 1.00 0.00 C ATOM 0 H ILE A 62 -1.844 4.989 2.962 1.00 0.00 H new ATOM 0 HA ILE A 62 0.720 6.226 2.506 1.00 0.00 H new ATOM 0 HB ILE A 62 -0.189 4.156 1.569 1.00 0.00 H new ATOM 0 HG12 ILE A 62 0.883 4.611 -0.751 1.00 0.00 H new ATOM 0 HG13 ILE A 62 1.055 6.275 -0.229 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -1.368 4.211 -0.601 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -2.363 4.726 0.782 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -1.700 5.940 -0.338 1.00 0.00 H new ATOM 0 HD11 ILE A 62 3.141 5.017 0.148 1.00 0.00 H new ATOM 0 HD12 ILE A 62 2.443 5.539 1.700 1.00 0.00 H new ATOM 0 HD13 ILE A 62 2.267 3.849 1.169 1.00 0.00 H new ATOM 957 N LEU A 63 -1.934 7.883 1.605 1.00 0.00 N ATOM 958 CA LEU A 63 -2.347 9.217 1.196 1.00 0.00 C ATOM 959 C LEU A 63 -1.761 10.210 2.201 1.00 0.00 C ATOM 960 O LEU A 63 -1.423 11.326 1.832 1.00 0.00 O ATOM 961 CB LEU A 63 -3.879 9.330 1.110 1.00 0.00 C ATOM 962 CG LEU A 63 -4.467 9.023 -0.283 1.00 0.00 C ATOM 963 CD1 LEU A 63 -4.233 10.196 -1.230 1.00 0.00 C ATOM 964 CD2 LEU A 63 -3.928 7.760 -0.970 1.00 0.00 C ATOM 0 H LEU A 63 -2.702 7.258 1.850 1.00 0.00 H new ATOM 0 HA LEU A 63 -1.974 9.437 0.196 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -4.322 8.648 1.836 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -4.173 10.339 1.400 1.00 0.00 H new ATOM 0 HG LEU A 63 -5.525 8.849 -0.086 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -4.654 9.963 -2.208 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -4.715 11.088 -0.830 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -3.162 10.376 -1.329 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -4.409 7.641 -1.941 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -2.851 7.852 -1.107 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -4.142 6.889 -0.350 1.00 0.00 H new ATOM 976 N ASP A 64 -1.632 9.806 3.465 1.00 0.00 N ATOM 977 CA ASP A 64 -1.074 10.668 4.519 1.00 0.00 C ATOM 978 C ASP A 64 0.431 10.812 4.288 1.00 0.00 C ATOM 979 O ASP A 64 1.005 11.876 4.500 1.00 0.00 O ATOM 980 CB ASP A 64 -1.305 10.089 5.936 1.00 0.00 C ATOM 981 CG ASP A 64 -2.473 10.670 6.740 1.00 0.00 C ATOM 982 OD1 ASP A 64 -2.685 10.161 7.870 1.00 0.00 O ATOM 983 OD2 ASP A 64 -3.139 11.639 6.312 1.00 0.00 O ATOM 0 H ASP A 64 -1.908 8.879 3.790 1.00 0.00 H new ATOM 0 HA ASP A 64 -1.581 11.631 4.466 1.00 0.00 H new ATOM 0 HB2 ASP A 64 -1.459 9.014 5.842 1.00 0.00 H new ATOM 0 HB3 ASP A 64 -0.392 10.231 6.514 1.00 0.00 H new ATOM 988 N HIS A 65 1.080 9.727 3.863 1.00 0.00 N ATOM 989 CA HIS A 65 2.513 9.676 3.601 1.00 0.00 C ATOM 990 C HIS A 65 2.843 10.622 2.451 1.00 0.00 C ATOM 991 O HIS A 65 3.640 11.543 2.608 1.00 0.00 O ATOM 992 CB HIS A 65 2.935 8.229 3.299 1.00 0.00 C ATOM 993 CG HIS A 65 4.410 8.054 3.072 1.00 0.00 C ATOM 994 ND1 HIS A 65 5.399 8.337 3.984 1.00 0.00 N ATOM 995 CD2 HIS A 65 4.997 7.544 1.945 1.00 0.00 C ATOM 996 CE1 HIS A 65 6.573 8.015 3.417 1.00 0.00 C ATOM 997 NE2 HIS A 65 6.379 7.503 2.188 1.00 0.00 N ATOM 0 H HIS A 65 0.609 8.839 3.688 1.00 0.00 H new ATOM 0 HA HIS A 65 3.073 10.001 4.478 1.00 0.00 H new ATOM 0 HB2 HIS A 65 2.628 7.592 4.128 1.00 0.00 H new ATOM 0 HB3 HIS A 65 2.399 7.883 2.415 1.00 0.00 H new ATOM 0 HD2 HIS A 65 4.493 7.233 1.042 1.00 0.00 H new ATOM 0 HE1 HIS A 65 7.538 8.148 3.883 1.00 0.00 H new ATOM 0 HE2 HIS A 65 7.098 7.153 1.555 1.00 0.00 H new ATOM 1005 N ARG A 66 2.201 10.421 1.300 1.00 0.00 N ATOM 1006 CA ARG A 66 2.412 11.256 0.128 1.00 0.00 C ATOM 1007 C ARG A 66 1.943 12.679 0.387 1.00 0.00 C ATOM 1008 O ARG A 66 2.440 13.574 -0.286 1.00 0.00 O ATOM 1009 CB ARG A 66 1.768 10.631 -1.122 1.00 0.00 C ATOM 1010 CG ARG A 66 0.236 10.577 -1.048 1.00 0.00 C ATOM 1011 CD ARG A 66 -0.480 11.806 -1.623 1.00 0.00 C ATOM 1012 NE ARG A 66 -0.451 11.769 -3.088 1.00 0.00 N ATOM 1013 CZ ARG A 66 -0.196 12.760 -3.945 1.00 0.00 C ATOM 1014 NH1 ARG A 66 -0.044 14.015 -3.522 1.00 0.00 N ATOM 1015 NH2 ARG A 66 -0.069 12.486 -5.235 1.00 0.00 N ATOM 0 H ARG A 66 1.521 9.674 1.159 1.00 0.00 H new ATOM 0 HA ARG A 66 3.482 11.310 -0.073 1.00 0.00 H new ATOM 0 HB2 ARG A 66 2.063 11.205 -2.001 1.00 0.00 H new ATOM 0 HB3 ARG A 66 2.155 9.621 -1.256 1.00 0.00 H new ATOM 0 HG2 ARG A 66 -0.108 9.691 -1.581 1.00 0.00 H new ATOM 0 HG3 ARG A 66 -0.059 10.457 -0.006 1.00 0.00 H new ATOM 0 HD2 ARG A 66 -1.512 11.832 -1.273 1.00 0.00 H new ATOM 0 HD3 ARG A 66 0.001 12.717 -1.265 1.00 0.00 H new ATOM 0 HE ARG A 66 -0.653 10.863 -3.510 1.00 0.00 H new ATOM 0 HH11 ARG A 66 -0.122 14.231 -2.528 1.00 0.00 H new ATOM 0 HH12 ARG A 66 0.150 14.759 -4.192 1.00 0.00 H new ATOM 0 HH21 ARG A 66 -0.166 11.526 -5.564 1.00 0.00 H new ATOM 0 HH22 ARG A 66 0.126 13.236 -5.899 1.00 0.00 H new ATOM 1029 N GLN A 67 0.997 12.921 1.305 1.00 0.00 N ATOM 1030 CA GLN A 67 0.545 14.274 1.594 1.00 0.00 C ATOM 1031 C GLN A 67 1.519 14.984 2.551 1.00 0.00 C ATOM 1032 O GLN A 67 1.600 16.213 2.521 1.00 0.00 O ATOM 1033 CB GLN A 67 -0.881 14.178 2.143 1.00 0.00 C ATOM 1034 CG GLN A 67 -1.565 15.501 2.449 1.00 0.00 C ATOM 1035 CD GLN A 67 -3.035 15.242 2.785 1.00 0.00 C ATOM 1036 OE1 GLN A 67 -3.927 15.380 1.950 1.00 0.00 O ATOM 1037 NE2 GLN A 67 -3.342 14.771 3.979 1.00 0.00 N ATOM 0 H GLN A 67 0.536 12.195 1.854 1.00 0.00 H new ATOM 0 HA GLN A 67 0.531 14.886 0.692 1.00 0.00 H new ATOM 0 HB2 GLN A 67 -1.491 13.634 1.422 1.00 0.00 H new ATOM 0 HB3 GLN A 67 -0.859 13.583 3.056 1.00 0.00 H new ATOM 0 HG2 GLN A 67 -1.070 15.995 3.285 1.00 0.00 H new ATOM 0 HG3 GLN A 67 -1.488 16.171 1.592 1.00 0.00 H new ATOM 0 HE21 GLN A 67 -2.613 14.651 4.683 1.00 0.00 H new ATOM 0 HE22 GLN A 67 -4.308 14.527 4.198 1.00 0.00 H new ATOM 1046 N LEU A 68 2.311 14.247 3.343 1.00 0.00 N ATOM 1047 CA LEU A 68 3.266 14.796 4.307 1.00 0.00 C ATOM 1048 C LEU A 68 4.732 14.655 3.899 1.00 0.00 C ATOM 1049 O LEU A 68 5.602 15.188 4.594 1.00 0.00 O ATOM 1050 CB LEU A 68 3.011 14.169 5.686 1.00 0.00 C ATOM 1051 CG LEU A 68 1.650 14.583 6.279 1.00 0.00 C ATOM 1052 CD1 LEU A 68 1.390 13.793 7.569 1.00 0.00 C ATOM 1053 CD2 LEU A 68 1.598 16.088 6.572 1.00 0.00 C ATOM 0 H LEU A 68 2.302 13.227 3.328 1.00 0.00 H new ATOM 0 HA LEU A 68 3.093 15.872 4.341 1.00 0.00 H new ATOM 0 HB2 LEU A 68 3.052 13.083 5.601 1.00 0.00 H new ATOM 0 HB3 LEU A 68 3.807 14.465 6.369 1.00 0.00 H new ATOM 0 HG LEU A 68 0.877 14.358 5.544 1.00 0.00 H new ATOM 0 HD11 LEU A 68 0.427 14.086 7.988 1.00 0.00 H new ATOM 0 HD12 LEU A 68 1.379 12.726 7.346 1.00 0.00 H new ATOM 0 HD13 LEU A 68 2.179 14.005 8.291 1.00 0.00 H new ATOM 0 HD21 LEU A 68 0.624 16.344 6.989 1.00 0.00 H new ATOM 0 HD22 LEU A 68 2.378 16.347 7.288 1.00 0.00 H new ATOM 0 HD23 LEU A 68 1.754 16.644 5.648 1.00 0.00 H new