USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 451 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 CYS SG : rot -19:sc= -0.788 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 39:sc= 0.194 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= -1.01 K(o=-1,f=-0.036) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 HIS : no HD1:sc= -2.4 X(o=-2.4,f=-2.4!) USER MOD Single : A 37 LYS NZ :NH3+ -152:sc= -1.8! (180deg=-4.38!) USER MOD Single : A 38 LYS NZ :NH3+ 151:sc= -0.259 (180deg=-1.04) USER MOD Single : A 46 SER OG : rot 180:sc= -0.343 USER MOD Single : A 48 ASN : amide:sc= -0.027 X(o=-0.027,f=-0.27) USER MOD Single : A 50 LYS NZ :NH3+ -162:sc= -0.0314 (180deg=-0.29) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -8.012 -8.552 5.317 1.00 0.00 N ATOM 60 CA GLY A 7 -7.573 -7.201 5.612 1.00 0.00 C ATOM 61 C GLY A 7 -8.107 -6.188 4.619 1.00 0.00 C ATOM 62 O GLY A 7 -8.605 -6.555 3.555 1.00 0.00 O ATOM 0 HA2 GLY A 7 -7.898 -6.928 6.616 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.484 -7.168 5.610 1.00 0.00 H new ATOM 66 N ARG A 8 -8.003 -4.909 4.966 1.00 0.00 N ATOM 67 CA ARG A 8 -8.481 -3.840 4.098 1.00 0.00 C ATOM 68 C ARG A 8 -7.487 -3.568 2.973 1.00 0.00 C ATOM 69 O ARG A 8 -6.331 -3.989 3.036 1.00 0.00 O ATOM 70 CB ARG A 8 -8.715 -2.563 4.907 1.00 0.00 C ATOM 71 CG ARG A 8 -9.821 -2.692 5.942 1.00 0.00 C ATOM 72 CD ARG A 8 -11.193 -2.492 5.318 1.00 0.00 C ATOM 73 NE ARG A 8 -12.270 -2.824 6.247 1.00 0.00 N ATOM 74 CZ ARG A 8 -13.542 -2.497 6.045 1.00 0.00 C ATOM 75 NH1 ARG A 8 -13.894 -1.832 4.953 1.00 0.00 N ATOM 76 NH2 ARG A 8 -14.464 -2.834 6.937 1.00 0.00 N ATOM 0 H ARG A 8 -7.592 -4.588 5.843 1.00 0.00 H new ATOM 0 HA ARG A 8 -9.425 -4.159 3.656 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.788 -2.287 5.410 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -8.961 -1.750 4.224 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -9.772 -3.676 6.408 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -9.669 -1.957 6.732 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -11.298 -1.456 4.997 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -11.280 -3.112 4.426 1.00 0.00 H new ATOM 0 HE ARG A 8 -12.033 -3.335 7.097 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -13.188 -1.570 4.265 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -14.871 -1.582 4.801 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -14.197 -3.344 7.779 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -15.440 -2.583 6.781 1.00 0.00 H new ATOM 90 N LEU A 9 -7.945 -2.862 1.945 1.00 0.00 N ATOM 91 CA LEU A 9 -7.096 -2.533 0.805 1.00 0.00 C ATOM 92 C LEU A 9 -6.944 -1.022 0.657 1.00 0.00 C ATOM 93 O LEU A 9 -7.724 -0.252 1.218 1.00 0.00 O ATOM 94 CB LEU A 9 -7.680 -3.126 -0.479 1.00 0.00 C ATOM 95 CG LEU A 9 -7.530 -4.639 -0.647 1.00 0.00 C ATOM 96 CD1 LEU A 9 -6.078 -5.005 -0.911 1.00 0.00 C ATOM 97 CD2 LEU A 9 -8.051 -5.367 0.583 1.00 0.00 C ATOM 0 H LEU A 9 -8.899 -2.507 1.877 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.110 -2.963 0.982 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.741 -2.879 -0.520 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.206 -2.637 -1.330 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.124 -4.950 -1.506 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.991 -6.085 -1.028 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.739 -4.513 -1.822 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.463 -4.680 -0.072 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -7.936 -6.442 0.445 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.485 -5.051 1.460 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.105 -5.130 0.727 1.00 0.00 H new ATOM 109 N CYS A 10 -5.938 -0.606 -0.104 1.00 0.00 N ATOM 110 CA CYS A 10 -5.684 0.813 -0.327 1.00 0.00 C ATOM 111 C CYS A 10 -4.841 1.024 -1.580 1.00 0.00 C ATOM 112 O CYS A 10 -4.255 0.081 -2.114 1.00 0.00 O ATOM 113 CB CYS A 10 -4.980 1.424 0.885 1.00 0.00 C ATOM 114 SG CYS A 10 -3.562 0.469 1.474 1.00 0.00 S ATOM 0 H CYS A 10 -5.285 -1.231 -0.577 1.00 0.00 H new ATOM 0 HA CYS A 10 -6.644 1.310 -0.469 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.646 2.430 0.629 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.700 1.524 1.697 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.644 -0.749 1.028 1.00 0.00 H new ATOM 120 N LYS A 11 -4.784 2.267 -2.046 1.00 0.00 N ATOM 121 CA LYS A 11 -4.012 2.603 -3.237 1.00 0.00 C ATOM 122 C LYS A 11 -2.899 3.592 -2.903 1.00 0.00 C ATOM 123 O LYS A 11 -3.108 4.546 -2.155 1.00 0.00 O ATOM 124 CB LYS A 11 -4.927 3.194 -4.312 1.00 0.00 C ATOM 125 CG LYS A 11 -4.178 3.745 -5.513 1.00 0.00 C ATOM 126 CD LYS A 11 -5.090 3.897 -6.718 1.00 0.00 C ATOM 127 CE LYS A 11 -5.941 5.154 -6.619 1.00 0.00 C ATOM 128 NZ LYS A 11 -5.248 6.339 -7.195 1.00 0.00 N ATOM 0 H LYS A 11 -5.263 3.059 -1.617 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.559 1.687 -3.616 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.621 2.424 -4.649 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.525 3.991 -3.870 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.744 4.712 -5.260 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.351 3.081 -5.763 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.490 3.933 -7.627 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.737 3.024 -6.798 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.885 4.996 -7.141 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.183 5.347 -5.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.860 7.175 -7.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.360 6.506 -6.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.039 6.165 -8.199 1.00 0.00 H new ATOM 142 N ALA A 12 -1.718 3.357 -3.464 1.00 0.00 N ATOM 143 CA ALA A 12 -0.573 4.228 -3.228 1.00 0.00 C ATOM 144 C ALA A 12 -0.615 5.448 -4.143 1.00 0.00 C ATOM 145 O ALA A 12 -0.237 5.372 -5.313 1.00 0.00 O ATOM 146 CB ALA A 12 0.725 3.460 -3.428 1.00 0.00 C ATOM 0 H ALA A 12 -1.529 2.571 -4.085 1.00 0.00 H new ATOM 0 HA ALA A 12 -0.619 4.577 -2.197 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.571 4.123 -3.248 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.764 2.624 -2.730 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.770 3.082 -4.449 1.00 0.00 H new ATOM 152 N LEU A 13 -1.076 6.571 -3.604 1.00 0.00 N ATOM 153 CA LEU A 13 -1.167 7.807 -4.372 1.00 0.00 C ATOM 154 C LEU A 13 0.219 8.308 -4.765 1.00 0.00 C ATOM 155 O LEU A 13 0.413 8.833 -5.862 1.00 0.00 O ATOM 156 CB LEU A 13 -1.899 8.880 -3.564 1.00 0.00 C ATOM 157 CG LEU A 13 -3.236 8.464 -2.952 1.00 0.00 C ATOM 158 CD1 LEU A 13 -3.762 9.551 -2.027 1.00 0.00 C ATOM 159 CD2 LEU A 13 -4.250 8.155 -4.044 1.00 0.00 C ATOM 0 H LEU A 13 -1.393 6.651 -2.638 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.729 7.599 -5.282 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.242 9.212 -2.760 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.071 9.740 -4.211 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.078 7.560 -2.364 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.715 9.237 -1.601 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.045 9.724 -1.224 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.904 10.472 -2.592 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.196 7.861 -3.589 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.404 9.041 -4.659 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.878 7.341 -4.666 1.00 0.00 H new ATOM 171 N TYR A 14 1.181 8.140 -3.864 1.00 0.00 N ATOM 172 CA TYR A 14 2.549 8.574 -4.117 1.00 0.00 C ATOM 173 C TYR A 14 3.536 7.438 -3.868 1.00 0.00 C ATOM 174 O TYR A 14 3.447 6.732 -2.863 1.00 0.00 O ATOM 175 CB TYR A 14 2.898 9.771 -3.231 1.00 0.00 C ATOM 176 CG TYR A 14 1.753 10.740 -3.043 1.00 0.00 C ATOM 177 CD1 TYR A 14 0.683 10.430 -2.214 1.00 0.00 C ATOM 178 CD2 TYR A 14 1.741 11.967 -3.696 1.00 0.00 C ATOM 179 CE1 TYR A 14 -0.366 11.312 -2.040 1.00 0.00 C ATOM 180 CE2 TYR A 14 0.697 12.856 -3.527 1.00 0.00 C ATOM 181 CZ TYR A 14 -0.354 12.524 -2.699 1.00 0.00 C ATOM 182 OH TYR A 14 -1.397 13.406 -2.528 1.00 0.00 O ATOM 0 H TYR A 14 1.038 7.706 -2.952 1.00 0.00 H new ATOM 0 HA TYR A 14 2.621 8.871 -5.163 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.220 9.408 -2.255 1.00 0.00 H new ATOM 0 HB3 TYR A 14 3.744 10.302 -3.668 1.00 0.00 H new ATOM 0 HD1 TYR A 14 0.671 9.482 -1.696 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.562 12.230 -4.347 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.191 11.054 -1.392 1.00 0.00 H new ATOM 0 HE2 TYR A 14 0.704 13.806 -4.041 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.234 14.212 -3.061 1.00 0.00 H new ATOM 192 N SER A 15 4.478 7.268 -4.790 1.00 0.00 N ATOM 193 CA SER A 15 5.482 6.216 -4.674 1.00 0.00 C ATOM 194 C SER A 15 6.398 6.469 -3.480 1.00 0.00 C ATOM 195 O SER A 15 7.026 7.523 -3.377 1.00 0.00 O ATOM 196 CB SER A 15 6.310 6.128 -5.957 1.00 0.00 C ATOM 197 OG SER A 15 6.873 7.385 -6.288 1.00 0.00 O ATOM 0 H SER A 15 4.567 7.845 -5.626 1.00 0.00 H new ATOM 0 HA SER A 15 4.964 5.269 -4.519 1.00 0.00 H new ATOM 0 HB2 SER A 15 7.104 5.392 -5.831 1.00 0.00 H new ATOM 0 HB3 SER A 15 5.681 5.781 -6.776 1.00 0.00 H new ATOM 0 HG SER A 15 7.172 7.835 -5.470 1.00 0.00 H new ATOM 203 N PHE A 16 6.469 5.494 -2.580 1.00 0.00 N ATOM 204 CA PHE A 16 7.307 5.610 -1.392 1.00 0.00 C ATOM 205 C PHE A 16 8.642 4.901 -1.598 1.00 0.00 C ATOM 206 O PHE A 16 8.770 4.037 -2.464 1.00 0.00 O ATOM 207 CB PHE A 16 6.588 5.023 -0.176 1.00 0.00 C ATOM 208 CG PHE A 16 7.389 5.106 1.092 1.00 0.00 C ATOM 209 CD1 PHE A 16 7.595 6.325 1.718 1.00 0.00 C ATOM 210 CD2 PHE A 16 7.936 3.966 1.658 1.00 0.00 C ATOM 211 CE1 PHE A 16 8.331 6.406 2.885 1.00 0.00 C ATOM 212 CE2 PHE A 16 8.673 4.040 2.825 1.00 0.00 C ATOM 213 CZ PHE A 16 8.871 5.262 3.439 1.00 0.00 C ATOM 0 H PHE A 16 5.957 4.615 -2.651 1.00 0.00 H new ATOM 0 HA PHE A 16 7.500 6.668 -1.216 1.00 0.00 H new ATOM 0 HB2 PHE A 16 5.643 5.548 -0.034 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.346 3.979 -0.376 1.00 0.00 H new ATOM 0 HD1 PHE A 16 7.175 7.223 1.289 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.785 3.008 1.182 1.00 0.00 H new ATOM 0 HE1 PHE A 16 8.484 7.362 3.363 1.00 0.00 H new ATOM 0 HE2 PHE A 16 9.094 3.144 3.256 1.00 0.00 H new ATOM 0 HZ PHE A 16 9.447 5.322 4.351 1.00 0.00 H new ATOM 223 N GLN A 17 9.634 5.276 -0.796 1.00 0.00 N ATOM 224 CA GLN A 17 10.960 4.678 -0.891 1.00 0.00 C ATOM 225 C GLN A 17 11.382 4.074 0.444 1.00 0.00 C ATOM 226 O GLN A 17 11.928 4.764 1.304 1.00 0.00 O ATOM 227 CB GLN A 17 11.984 5.725 -1.336 1.00 0.00 C ATOM 228 CG GLN A 17 13.388 5.168 -1.506 1.00 0.00 C ATOM 229 CD GLN A 17 14.399 6.237 -1.872 1.00 0.00 C ATOM 230 OE1 GLN A 17 14.866 6.303 -3.010 1.00 0.00 O ATOM 231 NE2 GLN A 17 14.743 7.082 -0.907 1.00 0.00 N ATOM 0 H GLN A 17 9.544 5.991 -0.074 1.00 0.00 H new ATOM 0 HA GLN A 17 10.919 3.881 -1.633 1.00 0.00 H new ATOM 0 HB2 GLN A 17 11.658 6.161 -2.280 1.00 0.00 H new ATOM 0 HB3 GLN A 17 12.008 6.532 -0.604 1.00 0.00 H new ATOM 0 HG2 GLN A 17 13.697 4.683 -0.580 1.00 0.00 H new ATOM 0 HG3 GLN A 17 13.379 4.401 -2.280 1.00 0.00 H new ATOM 0 HE21 GLN A 17 14.331 6.991 0.022 1.00 0.00 H new ATOM 0 HE22 GLN A 17 15.419 7.822 -1.094 1.00 0.00 H new ATOM 240 N ALA A 18 11.124 2.781 0.610 1.00 0.00 N ATOM 241 CA ALA A 18 11.478 2.083 1.840 1.00 0.00 C ATOM 242 C ALA A 18 12.989 2.077 2.052 1.00 0.00 C ATOM 243 O ALA A 18 13.721 1.379 1.350 1.00 0.00 O ATOM 244 CB ALA A 18 10.942 0.659 1.812 1.00 0.00 C ATOM 0 H ALA A 18 10.671 2.196 -0.092 1.00 0.00 H new ATOM 0 HA ALA A 18 11.022 2.615 2.675 1.00 0.00 H new ATOM 0 HB1 ALA A 18 11.214 0.150 2.737 1.00 0.00 H new ATOM 0 HB2 ALA A 18 9.857 0.681 1.715 1.00 0.00 H new ATOM 0 HB3 ALA A 18 11.371 0.125 0.964 1.00 0.00 H new ATOM 250 N ARG A 19 13.448 2.858 3.024 1.00 0.00 N ATOM 251 CA ARG A 19 14.871 2.944 3.327 1.00 0.00 C ATOM 252 C ARG A 19 15.447 1.564 3.631 1.00 0.00 C ATOM 253 O ARG A 19 16.502 1.195 3.117 1.00 0.00 O ATOM 254 CB ARG A 19 15.106 3.879 4.515 1.00 0.00 C ATOM 255 CG ARG A 19 14.929 5.350 4.176 1.00 0.00 C ATOM 256 CD ARG A 19 15.197 6.236 5.383 1.00 0.00 C ATOM 257 NE ARG A 19 16.615 6.275 5.729 1.00 0.00 N ATOM 258 CZ ARG A 19 17.489 7.093 5.154 1.00 0.00 C ATOM 259 NH1 ARG A 19 17.093 7.935 4.209 1.00 0.00 N ATOM 260 NH2 ARG A 19 18.764 7.070 5.523 1.00 0.00 N ATOM 0 H ARG A 19 12.855 3.440 3.615 1.00 0.00 H new ATOM 0 HA ARG A 19 15.379 3.346 2.451 1.00 0.00 H new ATOM 0 HB2 ARG A 19 14.417 3.614 5.317 1.00 0.00 H new ATOM 0 HB3 ARG A 19 16.115 3.722 4.897 1.00 0.00 H new ATOM 0 HG2 ARG A 19 15.606 5.622 3.366 1.00 0.00 H new ATOM 0 HG3 ARG A 19 13.915 5.522 3.815 1.00 0.00 H new ATOM 0 HD2 ARG A 19 14.847 7.247 5.175 1.00 0.00 H new ATOM 0 HD3 ARG A 19 14.626 5.869 6.236 1.00 0.00 H new ATOM 0 HE ARG A 19 16.953 5.639 6.452 1.00 0.00 H new ATOM 0 HH11 ARG A 19 16.114 7.956 3.922 1.00 0.00 H new ATOM 0 HH12 ARG A 19 17.767 8.562 3.769 1.00 0.00 H new ATOM 0 HH21 ARG A 19 19.073 6.424 6.249 1.00 0.00 H new ATOM 0 HH22 ARG A 19 19.434 7.699 5.081 1.00 0.00 H new ATOM 274 N GLN A 20 14.745 0.807 4.469 1.00 0.00 N ATOM 275 CA GLN A 20 15.187 -0.531 4.841 1.00 0.00 C ATOM 276 C GLN A 20 14.026 -1.519 4.802 1.00 0.00 C ATOM 277 O GLN A 20 12.882 -1.137 4.556 1.00 0.00 O ATOM 278 CB GLN A 20 15.811 -0.515 6.238 1.00 0.00 C ATOM 279 CG GLN A 20 17.186 0.132 6.283 1.00 0.00 C ATOM 280 CD GLN A 20 17.872 -0.049 7.622 1.00 0.00 C ATOM 281 OE1 GLN A 20 18.720 -0.928 7.785 1.00 0.00 O ATOM 282 NE2 GLN A 20 17.510 0.784 8.591 1.00 0.00 N ATOM 0 H GLN A 20 13.869 1.098 4.902 1.00 0.00 H new ATOM 0 HA GLN A 20 15.938 -0.852 4.119 1.00 0.00 H new ATOM 0 HB2 GLN A 20 15.146 0.017 6.918 1.00 0.00 H new ATOM 0 HB3 GLN A 20 15.888 -1.539 6.604 1.00 0.00 H new ATOM 0 HG2 GLN A 20 17.810 -0.295 5.498 1.00 0.00 H new ATOM 0 HG3 GLN A 20 17.090 1.196 6.069 1.00 0.00 H new ATOM 0 HE21 GLN A 20 16.803 1.498 8.413 1.00 0.00 H new ATOM 0 HE22 GLN A 20 17.939 0.710 9.514 1.00 0.00 H new ATOM 291 N ASP A 21 14.328 -2.790 5.045 1.00 0.00 N ATOM 292 CA ASP A 21 13.309 -3.833 5.038 1.00 0.00 C ATOM 293 C ASP A 21 12.134 -3.451 5.933 1.00 0.00 C ATOM 294 O ASP A 21 10.975 -3.562 5.535 1.00 0.00 O ATOM 295 CB ASP A 21 13.907 -5.163 5.499 1.00 0.00 C ATOM 296 CG ASP A 21 14.503 -5.078 6.890 1.00 0.00 C ATOM 297 OD1 ASP A 21 15.673 -4.660 7.009 1.00 0.00 O ATOM 298 OD2 ASP A 21 13.799 -5.432 7.860 1.00 0.00 O ATOM 0 H ASP A 21 15.270 -3.123 5.249 1.00 0.00 H new ATOM 0 HA ASP A 21 12.943 -3.943 4.017 1.00 0.00 H new ATOM 0 HB2 ASP A 21 13.133 -5.930 5.485 1.00 0.00 H new ATOM 0 HB3 ASP A 21 14.678 -5.475 4.795 1.00 0.00 H new ATOM 303 N ASP A 22 12.443 -3.003 7.145 1.00 0.00 N ATOM 304 CA ASP A 22 11.413 -2.605 8.098 1.00 0.00 C ATOM 305 C ASP A 22 10.269 -1.884 7.392 1.00 0.00 C ATOM 306 O ASP A 22 9.098 -2.175 7.633 1.00 0.00 O ATOM 307 CB ASP A 22 12.010 -1.704 9.180 1.00 0.00 C ATOM 308 CG ASP A 22 13.355 -2.202 9.671 1.00 0.00 C ATOM 309 OD1 ASP A 22 13.637 -3.407 9.507 1.00 0.00 O ATOM 310 OD2 ASP A 22 14.126 -1.386 10.220 1.00 0.00 O ATOM 0 H ASP A 22 13.398 -2.906 7.491 1.00 0.00 H new ATOM 0 HA ASP A 22 11.017 -3.507 8.565 1.00 0.00 H new ATOM 0 HB2 ASP A 22 12.122 -0.694 8.787 1.00 0.00 H new ATOM 0 HB3 ASP A 22 11.319 -1.644 10.021 1.00 0.00 H new ATOM 315 N GLU A 23 10.617 -0.942 6.521 1.00 0.00 N ATOM 316 CA GLU A 23 9.619 -0.179 5.782 1.00 0.00 C ATOM 317 C GLU A 23 9.163 -0.938 4.539 1.00 0.00 C ATOM 318 O GLU A 23 9.785 -1.922 4.137 1.00 0.00 O ATOM 319 CB GLU A 23 10.182 1.187 5.382 1.00 0.00 C ATOM 320 CG GLU A 23 10.353 2.141 6.551 1.00 0.00 C ATOM 321 CD GLU A 23 9.045 2.771 6.987 1.00 0.00 C ATOM 322 OE1 GLU A 23 8.645 3.787 6.380 1.00 0.00 O ATOM 323 OE2 GLU A 23 8.421 2.250 7.935 1.00 0.00 O ATOM 0 H GLU A 23 11.582 -0.689 6.310 1.00 0.00 H new ATOM 0 HA GLU A 23 8.757 -0.032 6.433 1.00 0.00 H new ATOM 0 HB2 GLU A 23 11.147 1.044 4.896 1.00 0.00 H new ATOM 0 HB3 GLU A 23 9.519 1.642 4.646 1.00 0.00 H new ATOM 0 HG2 GLU A 23 10.791 1.604 7.392 1.00 0.00 H new ATOM 0 HG3 GLU A 23 11.056 2.927 6.274 1.00 0.00 H new ATOM 330 N LEU A 24 8.075 -0.474 3.936 1.00 0.00 N ATOM 331 CA LEU A 24 7.535 -1.108 2.738 1.00 0.00 C ATOM 332 C LEU A 24 7.521 -0.134 1.565 1.00 0.00 C ATOM 333 O LEU A 24 6.960 0.957 1.658 1.00 0.00 O ATOM 334 CB LEU A 24 6.119 -1.624 3.005 1.00 0.00 C ATOM 335 CG LEU A 24 5.691 -2.855 2.205 1.00 0.00 C ATOM 336 CD1 LEU A 24 4.578 -3.598 2.925 1.00 0.00 C ATOM 337 CD2 LEU A 24 5.250 -2.454 0.805 1.00 0.00 C ATOM 0 H LEU A 24 7.549 0.339 4.256 1.00 0.00 H new ATOM 0 HA LEU A 24 8.179 -1.949 2.480 1.00 0.00 H new ATOM 0 HB2 LEU A 24 6.033 -1.857 4.066 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.415 -0.818 2.798 1.00 0.00 H new ATOM 0 HG LEU A 24 6.547 -3.524 2.116 1.00 0.00 H new ATOM 0 HD11 LEU A 24 4.286 -4.471 2.341 1.00 0.00 H new ATOM 0 HD12 LEU A 24 4.930 -3.918 3.906 1.00 0.00 H new ATOM 0 HD13 LEU A 24 3.719 -2.938 3.045 1.00 0.00 H new ATOM 0 HD21 LEU A 24 4.949 -3.342 0.250 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.408 -1.765 0.872 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.077 -1.967 0.289 1.00 0.00 H new ATOM 349 N ASN A 25 8.141 -0.537 0.460 1.00 0.00 N ATOM 350 CA ASN A 25 8.199 0.300 -0.733 1.00 0.00 C ATOM 351 C ASN A 25 6.842 0.350 -1.428 1.00 0.00 C ATOM 352 O ASN A 25 6.144 -0.661 -1.525 1.00 0.00 O ATOM 353 CB ASN A 25 9.261 -0.227 -1.699 1.00 0.00 C ATOM 354 CG ASN A 25 9.466 0.691 -2.889 1.00 0.00 C ATOM 355 OD1 ASN A 25 8.871 0.495 -3.948 1.00 0.00 O ATOM 356 ND2 ASN A 25 10.313 1.700 -2.718 1.00 0.00 N ATOM 0 H ASN A 25 8.610 -1.438 0.366 1.00 0.00 H new ATOM 0 HA ASN A 25 8.467 1.311 -0.426 1.00 0.00 H new ATOM 0 HB2 ASN A 25 10.205 -0.345 -1.168 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.968 -1.216 -2.052 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.492 2.351 -3.483 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.784 1.824 -1.822 1.00 0.00 H new ATOM 363 N LEU A 26 6.474 1.531 -1.912 1.00 0.00 N ATOM 364 CA LEU A 26 5.201 1.713 -2.600 1.00 0.00 C ATOM 365 C LEU A 26 5.397 2.445 -3.924 1.00 0.00 C ATOM 366 O LEU A 26 6.382 3.160 -4.109 1.00 0.00 O ATOM 367 CB LEU A 26 4.227 2.492 -1.714 1.00 0.00 C ATOM 368 CG LEU A 26 3.906 1.864 -0.357 1.00 0.00 C ATOM 369 CD1 LEU A 26 2.931 2.737 0.418 1.00 0.00 C ATOM 370 CD2 LEU A 26 3.341 0.463 -0.538 1.00 0.00 C ATOM 0 H LEU A 26 7.039 2.377 -1.841 1.00 0.00 H new ATOM 0 HA LEU A 26 4.785 0.727 -2.809 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.638 3.487 -1.543 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.294 2.622 -2.262 1.00 0.00 H new ATOM 0 HG LEU A 26 4.831 1.791 0.215 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.714 2.274 1.381 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.372 3.721 0.579 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.007 2.843 -0.150 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.118 0.032 0.438 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.427 0.513 -1.130 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.072 -0.161 -1.052 1.00 0.00 H new ATOM 382 N GLU A 27 4.452 2.262 -4.841 1.00 0.00 N ATOM 383 CA GLU A 27 4.522 2.906 -6.148 1.00 0.00 C ATOM 384 C GLU A 27 3.180 3.531 -6.518 1.00 0.00 C ATOM 385 O GLU A 27 2.154 3.236 -5.904 1.00 0.00 O ATOM 386 CB GLU A 27 4.939 1.895 -7.218 1.00 0.00 C ATOM 387 CG GLU A 27 6.442 1.808 -7.421 1.00 0.00 C ATOM 388 CD GLU A 27 6.965 2.872 -8.366 1.00 0.00 C ATOM 389 OE1 GLU A 27 7.155 4.022 -7.917 1.00 0.00 O ATOM 390 OE2 GLU A 27 7.185 2.556 -9.554 1.00 0.00 O ATOM 0 H GLU A 27 3.630 1.674 -4.703 1.00 0.00 H new ATOM 0 HA GLU A 27 5.270 3.697 -6.096 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.561 0.911 -6.943 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.468 2.164 -8.163 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.941 1.906 -6.457 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.696 0.823 -7.813 1.00 0.00 H new ATOM 397 N LYS A 28 3.196 4.396 -7.526 1.00 0.00 N ATOM 398 CA LYS A 28 1.982 5.064 -7.981 1.00 0.00 C ATOM 399 C LYS A 28 1.007 4.063 -8.594 1.00 0.00 C ATOM 400 O LYS A 28 1.201 3.602 -9.718 1.00 0.00 O ATOM 401 CB LYS A 28 2.324 6.149 -9.004 1.00 0.00 C ATOM 402 CG LYS A 28 1.118 6.942 -9.477 1.00 0.00 C ATOM 403 CD LYS A 28 1.498 8.364 -9.854 1.00 0.00 C ATOM 404 CE LYS A 28 1.778 9.211 -8.622 1.00 0.00 C ATOM 405 NZ LYS A 28 2.407 10.514 -8.975 1.00 0.00 N ATOM 0 H LYS A 28 4.037 4.651 -8.044 1.00 0.00 H new ATOM 0 HA LYS A 28 1.506 5.526 -7.116 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.049 6.834 -8.565 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.804 5.685 -9.866 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.669 6.445 -10.337 1.00 0.00 H new ATOM 0 HG3 LYS A 28 0.364 6.962 -8.690 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.380 8.349 -10.494 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.692 8.816 -10.432 1.00 0.00 H new ATOM 0 HE2 LYS A 28 0.846 9.391 -8.086 1.00 0.00 H new ATOM 0 HE3 LYS A 28 2.434 8.663 -7.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.582 11.061 -8.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.309 10.343 -9.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 1.770 11.049 -9.600 1.00 0.00 H new ATOM 419 N GLY A 29 -0.042 3.732 -7.847 1.00 0.00 N ATOM 420 CA GLY A 29 -1.031 2.789 -8.335 1.00 0.00 C ATOM 421 C GLY A 29 -0.791 1.381 -7.826 1.00 0.00 C ATOM 422 O GLY A 29 -1.111 0.405 -8.505 1.00 0.00 O ATOM 0 H GLY A 29 -0.224 4.100 -6.913 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -2.024 3.118 -8.029 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -1.018 2.785 -9.425 1.00 0.00 H new ATOM 426 N ASP A 30 -0.223 1.275 -6.630 1.00 0.00 N ATOM 427 CA ASP A 30 0.061 -0.024 -6.031 1.00 0.00 C ATOM 428 C ASP A 30 -0.921 -0.330 -4.904 1.00 0.00 C ATOM 429 O ASP A 30 -1.082 0.463 -3.976 1.00 0.00 O ATOM 430 CB ASP A 30 1.495 -0.062 -5.499 1.00 0.00 C ATOM 431 CG ASP A 30 2.512 -0.318 -6.594 1.00 0.00 C ATOM 432 OD1 ASP A 30 2.441 0.360 -7.640 1.00 0.00 O ATOM 433 OD2 ASP A 30 3.379 -1.197 -6.404 1.00 0.00 O ATOM 0 H ASP A 30 0.050 2.073 -6.056 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.052 -0.785 -6.803 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.723 0.885 -5.009 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.578 -0.841 -4.741 1.00 0.00 H new ATOM 438 N ILE A 31 -1.576 -1.483 -4.994 1.00 0.00 N ATOM 439 CA ILE A 31 -2.542 -1.892 -3.982 1.00 0.00 C ATOM 440 C ILE A 31 -1.862 -2.656 -2.850 1.00 0.00 C ATOM 441 O ILE A 31 -1.251 -3.702 -3.072 1.00 0.00 O ATOM 442 CB ILE A 31 -3.651 -2.773 -4.587 1.00 0.00 C ATOM 443 CG1 ILE A 31 -4.367 -2.026 -5.714 1.00 0.00 C ATOM 444 CG2 ILE A 31 -4.641 -3.191 -3.510 1.00 0.00 C ATOM 445 CD1 ILE A 31 -5.051 -0.756 -5.260 1.00 0.00 C ATOM 0 H ILE A 31 -1.455 -2.150 -5.757 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.989 -0.981 -3.585 1.00 0.00 H new ATOM 0 HB ILE A 31 -3.195 -3.671 -5.003 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.645 -1.781 -6.493 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -5.108 -2.687 -6.163 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -5.419 -3.813 -3.953 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -4.120 -3.756 -2.737 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -5.094 -2.304 -3.068 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -5.537 -0.280 -6.112 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -5.798 -0.996 -4.503 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -4.312 -0.076 -4.838 1.00 0.00 H new ATOM 457 N VAL A 32 -1.974 -2.127 -1.636 1.00 0.00 N ATOM 458 CA VAL A 32 -1.373 -2.761 -0.468 1.00 0.00 C ATOM 459 C VAL A 32 -2.429 -3.458 0.383 1.00 0.00 C ATOM 460 O VAL A 32 -3.565 -2.994 0.484 1.00 0.00 O ATOM 461 CB VAL A 32 -0.623 -1.735 0.403 1.00 0.00 C ATOM 462 CG1 VAL A 32 0.112 -2.433 1.537 1.00 0.00 C ATOM 463 CG2 VAL A 32 0.341 -0.920 -0.446 1.00 0.00 C ATOM 0 H VAL A 32 -2.475 -1.261 -1.435 1.00 0.00 H new ATOM 0 HA VAL A 32 -0.663 -3.500 -0.839 1.00 0.00 H new ATOM 0 HB VAL A 32 -1.352 -1.053 0.840 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.636 -1.692 2.141 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -0.605 -2.969 2.160 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.832 -3.139 1.124 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.862 -0.200 0.185 1.00 0.00 H new ATOM 0 HG22 VAL A 32 1.067 -1.586 -0.913 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.214 -0.389 -1.219 1.00 0.00 H new ATOM 473 N ILE A 33 -2.046 -4.574 0.993 1.00 0.00 N ATOM 474 CA ILE A 33 -2.959 -5.335 1.837 1.00 0.00 C ATOM 475 C ILE A 33 -2.904 -4.851 3.282 1.00 0.00 C ATOM 476 O ILE A 33 -2.073 -5.307 4.069 1.00 0.00 O ATOM 477 CB ILE A 33 -2.638 -6.841 1.799 1.00 0.00 C ATOM 478 CG1 ILE A 33 -2.714 -7.364 0.364 1.00 0.00 C ATOM 479 CG2 ILE A 33 -3.594 -7.608 2.700 1.00 0.00 C ATOM 480 CD1 ILE A 33 -2.057 -8.714 0.178 1.00 0.00 C ATOM 0 H ILE A 33 -1.110 -4.972 0.919 1.00 0.00 H new ATOM 0 HA ILE A 33 -3.962 -5.176 1.441 1.00 0.00 H new ATOM 0 HB ILE A 33 -1.623 -6.992 2.167 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -3.760 -7.434 0.066 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -2.240 -6.643 -0.303 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -3.355 -8.671 2.663 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -3.495 -7.249 3.725 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -4.618 -7.454 2.359 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.149 -9.023 -0.863 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.002 -8.645 0.444 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.546 -9.448 0.819 1.00 0.00 H new ATOM 492 N ILE A 34 -3.794 -3.926 3.625 1.00 0.00 N ATOM 493 CA ILE A 34 -3.849 -3.383 4.977 1.00 0.00 C ATOM 494 C ILE A 34 -4.035 -4.491 6.007 1.00 0.00 C ATOM 495 O ILE A 34 -5.026 -5.222 5.977 1.00 0.00 O ATOM 496 CB ILE A 34 -4.990 -2.360 5.126 1.00 0.00 C ATOM 497 CG1 ILE A 34 -4.804 -1.207 4.138 1.00 0.00 C ATOM 498 CG2 ILE A 34 -5.049 -1.837 6.554 1.00 0.00 C ATOM 499 CD1 ILE A 34 -6.024 -0.322 4.006 1.00 0.00 C ATOM 0 H ILE A 34 -4.487 -3.537 2.986 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.898 -2.882 5.155 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.934 -2.856 4.902 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.957 -0.599 4.456 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.553 -1.615 3.159 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.860 -1.115 6.644 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.225 -2.667 7.238 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.104 -1.354 6.804 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.820 0.474 3.290 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.869 -0.916 3.658 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.263 0.115 4.975 1.00 0.00 H new ATOM 511 N HIS A 35 -3.077 -4.610 6.921 1.00 0.00 N ATOM 512 CA HIS A 35 -3.137 -5.628 7.964 1.00 0.00 C ATOM 513 C HIS A 35 -3.417 -4.996 9.324 1.00 0.00 C ATOM 514 O HIS A 35 -4.346 -5.395 10.024 1.00 0.00 O ATOM 515 CB HIS A 35 -1.826 -6.414 8.014 1.00 0.00 C ATOM 516 CG HIS A 35 -1.816 -7.617 7.122 1.00 0.00 C ATOM 517 ND1 HIS A 35 -0.951 -8.677 7.297 1.00 0.00 N ATOM 518 CD2 HIS A 35 -2.572 -7.926 6.042 1.00 0.00 C ATOM 519 CE1 HIS A 35 -1.175 -9.584 6.363 1.00 0.00 C ATOM 520 NE2 HIS A 35 -2.154 -9.153 5.589 1.00 0.00 N ATOM 0 H HIS A 35 -2.250 -4.014 6.960 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.953 -6.311 7.725 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.005 -5.755 7.731 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.641 -6.731 9.040 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -3.358 -7.320 5.616 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -0.647 -10.519 6.251 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.537 -9.651 4.785 1.00 0.00 H new ATOM 529 N GLU A 36 -2.605 -4.009 9.691 1.00 0.00 N ATOM 530 CA GLU A 36 -2.766 -3.324 10.968 1.00 0.00 C ATOM 531 C GLU A 36 -2.324 -1.867 10.864 1.00 0.00 C ATOM 532 O GLU A 36 -1.369 -1.544 10.157 1.00 0.00 O ATOM 533 CB GLU A 36 -1.961 -4.035 12.058 1.00 0.00 C ATOM 534 CG GLU A 36 -2.497 -5.413 12.410 1.00 0.00 C ATOM 535 CD GLU A 36 -1.474 -6.271 13.128 1.00 0.00 C ATOM 536 OE1 GLU A 36 -0.557 -5.701 13.756 1.00 0.00 O ATOM 537 OE2 GLU A 36 -1.590 -7.513 13.062 1.00 0.00 O ATOM 0 H GLU A 36 -1.830 -3.667 9.123 1.00 0.00 H new ATOM 0 HA GLU A 36 -3.823 -3.347 11.232 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -0.926 -4.130 11.730 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -1.955 -3.416 12.956 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -3.381 -5.305 13.039 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.814 -5.919 11.498 1.00 0.00 H new ATOM 544 N LYS A 37 -3.027 -0.990 11.572 1.00 0.00 N ATOM 545 CA LYS A 37 -2.710 0.433 11.561 1.00 0.00 C ATOM 546 C LYS A 37 -2.711 1.002 12.977 1.00 0.00 C ATOM 547 O LYS A 37 -2.865 2.208 13.172 1.00 0.00 O ATOM 548 CB LYS A 37 -3.714 1.194 10.693 1.00 0.00 C ATOM 549 CG LYS A 37 -3.737 0.736 9.245 1.00 0.00 C ATOM 550 CD LYS A 37 -5.112 0.918 8.624 1.00 0.00 C ATOM 551 CE LYS A 37 -6.123 -0.051 9.218 1.00 0.00 C ATOM 552 NZ LYS A 37 -5.481 -1.319 9.664 1.00 0.00 N ATOM 0 H LYS A 37 -3.821 -1.240 12.161 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.712 0.554 11.141 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -4.711 1.077 11.118 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -3.477 2.257 10.725 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -3.001 1.300 8.672 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -3.448 -0.314 9.190 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -5.451 1.942 8.782 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -5.049 0.765 7.547 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -6.623 0.420 10.064 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -6.891 -0.274 8.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -6.171 -2.095 9.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -4.671 -1.534 9.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -5.151 -1.215 10.645 1.00 0.00 H new ATOM 566 N LYS A 38 -2.537 0.127 13.961 1.00 0.00 N ATOM 567 CA LYS A 38 -2.516 0.542 15.359 1.00 0.00 C ATOM 568 C LYS A 38 -1.613 1.756 15.553 1.00 0.00 C ATOM 569 O LYS A 38 -1.767 2.507 16.515 1.00 0.00 O ATOM 570 CB LYS A 38 -2.037 -0.610 16.246 1.00 0.00 C ATOM 571 CG LYS A 38 -0.617 -1.058 15.948 1.00 0.00 C ATOM 572 CD LYS A 38 -0.588 -2.159 14.900 1.00 0.00 C ATOM 573 CE LYS A 38 0.598 -3.089 15.101 1.00 0.00 C ATOM 574 NZ LYS A 38 0.574 -3.737 16.442 1.00 0.00 N ATOM 0 H LYS A 38 -2.408 -0.875 13.817 1.00 0.00 H new ATOM 0 HA LYS A 38 -3.531 0.817 15.646 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -2.101 -0.304 17.290 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -2.710 -1.458 16.121 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -0.032 -0.207 15.600 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -0.147 -1.414 16.865 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -1.514 -2.733 14.948 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -0.539 -1.715 13.906 1.00 0.00 H new ATOM 0 HE2 LYS A 38 0.593 -3.856 14.327 1.00 0.00 H new ATOM 0 HE3 LYS A 38 1.524 -2.526 14.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 1.042 -4.664 16.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 1.075 -3.136 17.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -0.412 -3.864 16.749 1.00 0.00 H new ATOM 588 N GLU A 39 -0.673 1.941 14.631 1.00 0.00 N ATOM 589 CA GLU A 39 0.254 3.065 14.702 1.00 0.00 C ATOM 590 C GLU A 39 -0.344 4.305 14.043 1.00 0.00 C ATOM 591 O GLU A 39 -1.120 4.202 13.093 1.00 0.00 O ATOM 592 CB GLU A 39 1.580 2.705 14.029 1.00 0.00 C ATOM 593 CG GLU A 39 2.727 3.624 14.414 1.00 0.00 C ATOM 594 CD GLU A 39 4.083 3.036 14.077 1.00 0.00 C ATOM 595 OE1 GLU A 39 4.179 1.797 13.953 1.00 0.00 O ATOM 596 OE2 GLU A 39 5.049 3.815 13.938 1.00 0.00 O ATOM 0 H GLU A 39 -0.533 1.328 13.828 1.00 0.00 H new ATOM 0 HA GLU A 39 0.438 3.286 15.753 1.00 0.00 H new ATOM 0 HB2 GLU A 39 1.844 1.680 14.290 1.00 0.00 H new ATOM 0 HB3 GLU A 39 1.449 2.735 12.947 1.00 0.00 H new ATOM 0 HG2 GLU A 39 2.611 4.578 13.900 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.680 3.830 15.483 1.00 0.00 H new ATOM 603 N GLU A 40 0.023 5.476 14.555 1.00 0.00 N ATOM 604 CA GLU A 40 -0.478 6.735 14.017 1.00 0.00 C ATOM 605 C GLU A 40 0.216 7.079 12.702 1.00 0.00 C ATOM 606 O GLU A 40 1.363 7.522 12.690 1.00 0.00 O ATOM 607 CB GLU A 40 -0.270 7.865 15.027 1.00 0.00 C ATOM 608 CG GLU A 40 -0.730 7.518 16.433 1.00 0.00 C ATOM 609 CD GLU A 40 -0.948 8.746 17.295 1.00 0.00 C ATOM 610 OE1 GLU A 40 -1.409 9.775 16.759 1.00 0.00 O ATOM 611 OE2 GLU A 40 -0.657 8.677 18.508 1.00 0.00 O ATOM 0 H GLU A 40 0.665 5.579 15.341 1.00 0.00 H new ATOM 0 HA GLU A 40 -1.545 6.620 13.826 1.00 0.00 H new ATOM 0 HB2 GLU A 40 0.788 8.126 15.054 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -0.808 8.749 14.686 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -1.658 6.948 16.378 1.00 0.00 H new ATOM 0 HG3 GLU A 40 0.012 6.874 16.905 1.00 0.00 H new ATOM 618 N GLY A 41 -0.490 6.870 11.595 1.00 0.00 N ATOM 619 CA GLY A 41 0.073 7.162 10.290 1.00 0.00 C ATOM 620 C GLY A 41 0.809 5.977 9.697 1.00 0.00 C ATOM 621 O GLY A 41 0.647 5.664 8.518 1.00 0.00 O ATOM 0 H GLY A 41 -1.442 6.504 11.579 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -0.726 7.465 9.613 1.00 0.00 H new ATOM 0 HA3 GLY A 41 0.758 8.006 10.374 1.00 0.00 H new ATOM 625 N TRP A 42 1.620 5.318 10.516 1.00 0.00 N ATOM 626 CA TRP A 42 2.386 4.161 10.065 1.00 0.00 C ATOM 627 C TRP A 42 1.477 2.955 9.854 1.00 0.00 C ATOM 628 O TRP A 42 1.024 2.333 10.815 1.00 0.00 O ATOM 629 CB TRP A 42 3.479 3.820 11.079 1.00 0.00 C ATOM 630 CG TRP A 42 4.443 4.943 11.313 1.00 0.00 C ATOM 631 CD1 TRP A 42 4.291 5.988 12.179 1.00 0.00 C ATOM 632 CD2 TRP A 42 5.708 5.134 10.670 1.00 0.00 C ATOM 633 NE1 TRP A 42 5.384 6.817 12.113 1.00 0.00 N ATOM 634 CE2 TRP A 42 6.269 6.314 11.196 1.00 0.00 C ATOM 635 CE3 TRP A 42 6.423 4.421 9.704 1.00 0.00 C ATOM 636 CZ2 TRP A 42 7.509 6.796 10.785 1.00 0.00 C ATOM 637 CZ3 TRP A 42 7.654 4.901 9.297 1.00 0.00 C ATOM 638 CH2 TRP A 42 8.187 6.079 9.837 1.00 0.00 C ATOM 0 H TRP A 42 1.765 5.564 11.495 1.00 0.00 H new ATOM 0 HA TRP A 42 2.851 4.413 9.112 1.00 0.00 H new ATOM 0 HB2 TRP A 42 3.014 3.547 12.026 1.00 0.00 H new ATOM 0 HB3 TRP A 42 4.028 2.946 10.730 1.00 0.00 H new ATOM 0 HD1 TRP A 42 3.436 6.140 12.822 1.00 0.00 H new ATOM 0 HE1 TRP A 42 5.516 7.669 12.658 1.00 0.00 H new ATOM 0 HE3 TRP A 42 6.021 3.511 9.283 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 7.921 7.704 11.200 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 8.214 4.359 8.550 1.00 0.00 H new ATOM 0 HH2 TRP A 42 9.151 6.428 9.499 1.00 0.00 H new ATOM 649 N TRP A 43 1.214 2.631 8.593 1.00 0.00 N ATOM 650 CA TRP A 43 0.358 1.499 8.257 1.00 0.00 C ATOM 651 C TRP A 43 1.188 0.242 8.018 1.00 0.00 C ATOM 652 O TRP A 43 2.335 0.318 7.578 1.00 0.00 O ATOM 653 CB TRP A 43 -0.479 1.816 7.017 1.00 0.00 C ATOM 654 CG TRP A 43 -1.645 2.714 7.301 1.00 0.00 C ATOM 655 CD1 TRP A 43 -1.837 3.480 8.416 1.00 0.00 C ATOM 656 CD2 TRP A 43 -2.780 2.938 6.458 1.00 0.00 C ATOM 657 NE1 TRP A 43 -3.023 4.166 8.316 1.00 0.00 N ATOM 658 CE2 TRP A 43 -3.620 3.852 7.124 1.00 0.00 C ATOM 659 CE3 TRP A 43 -3.167 2.457 5.205 1.00 0.00 C ATOM 660 CZ2 TRP A 43 -4.823 4.291 6.577 1.00 0.00 C ATOM 661 CZ3 TRP A 43 -4.362 2.893 4.664 1.00 0.00 C ATOM 662 CH2 TRP A 43 -5.178 3.803 5.349 1.00 0.00 C ATOM 0 H TRP A 43 1.581 3.136 7.786 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.309 1.317 9.099 1.00 0.00 H new ATOM 0 HB2 TRP A 43 0.158 2.286 6.268 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -0.844 0.884 6.586 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -1.157 3.538 9.253 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -3.398 4.806 9.016 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -2.544 1.757 4.668 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -5.454 4.992 7.104 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -4.672 2.526 3.697 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -6.105 4.126 4.899 1.00 0.00 H new ATOM 673 N PHE A 44 0.600 -0.913 8.311 1.00 0.00 N ATOM 674 CA PHE A 44 1.286 -2.187 8.128 1.00 0.00 C ATOM 675 C PHE A 44 0.487 -3.109 7.211 1.00 0.00 C ATOM 676 O PHE A 44 -0.709 -3.317 7.412 1.00 0.00 O ATOM 677 CB PHE A 44 1.514 -2.867 9.480 1.00 0.00 C ATOM 678 CG PHE A 44 2.227 -4.185 9.376 1.00 0.00 C ATOM 679 CD1 PHE A 44 3.594 -4.232 9.155 1.00 0.00 C ATOM 680 CD2 PHE A 44 1.530 -5.376 9.499 1.00 0.00 C ATOM 681 CE1 PHE A 44 4.253 -5.443 9.060 1.00 0.00 C ATOM 682 CE2 PHE A 44 2.184 -6.590 9.404 1.00 0.00 C ATOM 683 CZ PHE A 44 3.547 -6.624 9.183 1.00 0.00 C ATOM 0 H PHE A 44 -0.349 -0.993 8.676 1.00 0.00 H new ATOM 0 HA PHE A 44 2.251 -1.987 7.662 1.00 0.00 H new ATOM 0 HB2 PHE A 44 2.092 -2.200 10.120 1.00 0.00 H new ATOM 0 HB3 PHE A 44 0.551 -3.021 9.967 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.151 -3.312 9.056 1.00 0.00 H new ATOM 0 HD2 PHE A 44 0.464 -5.356 9.671 1.00 0.00 H new ATOM 0 HE1 PHE A 44 5.319 -5.466 8.890 1.00 0.00 H new ATOM 0 HE2 PHE A 44 1.630 -7.512 9.503 1.00 0.00 H new ATOM 0 HZ PHE A 44 4.060 -7.572 9.107 1.00 0.00 H new ATOM 693 N GLY A 45 1.158 -3.657 6.203 1.00 0.00 N ATOM 694 CA GLY A 45 0.495 -4.549 5.269 1.00 0.00 C ATOM 695 C GLY A 45 1.445 -5.111 4.230 1.00 0.00 C ATOM 696 O GLY A 45 2.622 -4.752 4.197 1.00 0.00 O ATOM 0 H GLY A 45 2.148 -3.500 6.016 1.00 0.00 H new ATOM 0 HA2 GLY A 45 0.036 -5.370 5.819 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -0.310 -4.012 4.768 1.00 0.00 H new ATOM 700 N SER A 46 0.934 -5.995 3.380 1.00 0.00 N ATOM 701 CA SER A 46 1.747 -6.612 2.338 1.00 0.00 C ATOM 702 C SER A 46 1.315 -6.130 0.956 1.00 0.00 C ATOM 703 O SER A 46 0.156 -6.281 0.567 1.00 0.00 O ATOM 704 CB SER A 46 1.642 -8.136 2.415 1.00 0.00 C ATOM 705 OG SER A 46 2.834 -8.753 1.959 1.00 0.00 O ATOM 0 H SER A 46 -0.039 -6.300 3.392 1.00 0.00 H new ATOM 0 HA SER A 46 2.784 -6.318 2.499 1.00 0.00 H new ATOM 0 HB2 SER A 46 1.442 -8.438 3.443 1.00 0.00 H new ATOM 0 HB3 SER A 46 0.799 -8.477 1.813 1.00 0.00 H new ATOM 0 HG SER A 46 2.742 -9.727 2.020 1.00 0.00 H new ATOM 711 N LEU A 47 2.255 -5.550 0.218 1.00 0.00 N ATOM 712 CA LEU A 47 1.973 -5.046 -1.122 1.00 0.00 C ATOM 713 C LEU A 47 1.899 -6.189 -2.129 1.00 0.00 C ATOM 714 O LEU A 47 0.815 -6.576 -2.564 1.00 0.00 O ATOM 715 CB LEU A 47 3.049 -4.045 -1.548 1.00 0.00 C ATOM 716 CG LEU A 47 3.171 -3.790 -3.050 1.00 0.00 C ATOM 717 CD1 LEU A 47 1.800 -3.557 -3.666 1.00 0.00 C ATOM 718 CD2 LEU A 47 4.086 -2.603 -3.317 1.00 0.00 C ATOM 0 H LEU A 47 3.219 -5.417 0.524 1.00 0.00 H new ATOM 0 HA LEU A 47 1.006 -4.543 -1.099 1.00 0.00 H new ATOM 0 HB2 LEU A 47 2.849 -3.094 -1.053 1.00 0.00 H new ATOM 0 HB3 LEU A 47 4.012 -4.399 -1.180 1.00 0.00 H new ATOM 0 HG LEU A 47 3.609 -4.673 -3.514 1.00 0.00 H new ATOM 0 HD11 LEU A 47 1.908 -3.377 -4.736 1.00 0.00 H new ATOM 0 HD12 LEU A 47 1.175 -4.436 -3.507 1.00 0.00 H new ATOM 0 HD13 LEU A 47 1.333 -2.691 -3.198 1.00 0.00 H new ATOM 0 HD21 LEU A 47 4.161 -2.436 -4.392 1.00 0.00 H new ATOM 0 HD22 LEU A 47 3.676 -1.713 -2.839 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.077 -2.809 -2.912 1.00 0.00 H new ATOM 730 N ASN A 48 3.059 -6.725 -2.495 1.00 0.00 N ATOM 731 CA ASN A 48 3.125 -7.825 -3.450 1.00 0.00 C ATOM 732 C ASN A 48 3.787 -9.050 -2.825 1.00 0.00 C ATOM 733 O ASN A 48 4.664 -9.669 -3.426 1.00 0.00 O ATOM 734 CB ASN A 48 3.896 -7.397 -4.700 1.00 0.00 C ATOM 735 CG ASN A 48 2.992 -6.802 -5.762 1.00 0.00 C ATOM 736 OD1 ASN A 48 1.966 -7.384 -6.116 1.00 0.00 O ATOM 737 ND2 ASN A 48 3.369 -5.636 -6.274 1.00 0.00 N ATOM 0 H ASN A 48 3.966 -6.415 -2.145 1.00 0.00 H new ATOM 0 HA ASN A 48 2.106 -8.089 -3.732 1.00 0.00 H new ATOM 0 HB2 ASN A 48 4.656 -6.666 -4.422 1.00 0.00 H new ATOM 0 HB3 ASN A 48 4.419 -8.259 -5.114 1.00 0.00 H new ATOM 0 HD21 ASN A 48 2.800 -5.186 -6.991 1.00 0.00 H new ATOM 0 HD22 ASN A 48 4.227 -5.190 -5.950 1.00 0.00 H new ATOM 744 N GLY A 49 3.360 -9.393 -1.613 1.00 0.00 N ATOM 745 CA GLY A 49 3.922 -10.542 -0.927 1.00 0.00 C ATOM 746 C GLY A 49 4.963 -10.150 0.102 1.00 0.00 C ATOM 747 O GLY A 49 5.594 -11.010 0.717 1.00 0.00 O ATOM 0 H GLY A 49 2.636 -8.896 -1.095 1.00 0.00 H new ATOM 0 HA2 GLY A 49 3.121 -11.096 -0.437 1.00 0.00 H new ATOM 0 HA3 GLY A 49 4.373 -11.213 -1.658 1.00 0.00 H new ATOM 751 N LYS A 50 5.146 -8.847 0.291 1.00 0.00 N ATOM 752 CA LYS A 50 6.119 -8.342 1.252 1.00 0.00 C ATOM 753 C LYS A 50 5.451 -7.423 2.270 1.00 0.00 C ATOM 754 O LYS A 50 4.902 -6.380 1.914 1.00 0.00 O ATOM 755 CB LYS A 50 7.239 -7.591 0.528 1.00 0.00 C ATOM 756 CG LYS A 50 8.268 -8.504 -0.115 1.00 0.00 C ATOM 757 CD LYS A 50 9.341 -8.921 0.877 1.00 0.00 C ATOM 758 CE LYS A 50 10.335 -7.797 1.128 1.00 0.00 C ATOM 759 NZ LYS A 50 11.170 -7.517 -0.074 1.00 0.00 N ATOM 0 H LYS A 50 4.633 -8.121 -0.209 1.00 0.00 H new ATOM 0 HA LYS A 50 6.545 -9.194 1.782 1.00 0.00 H new ATOM 0 HB2 LYS A 50 6.800 -6.954 -0.240 1.00 0.00 H new ATOM 0 HB3 LYS A 50 7.742 -6.934 1.238 1.00 0.00 H new ATOM 0 HG2 LYS A 50 7.772 -9.391 -0.510 1.00 0.00 H new ATOM 0 HG3 LYS A 50 8.731 -7.994 -0.960 1.00 0.00 H new ATOM 0 HD2 LYS A 50 8.875 -9.213 1.818 1.00 0.00 H new ATOM 0 HD3 LYS A 50 9.868 -9.796 0.498 1.00 0.00 H new ATOM 0 HE2 LYS A 50 9.797 -6.894 1.415 1.00 0.00 H new ATOM 0 HE3 LYS A 50 10.981 -8.063 1.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 12.016 -6.982 0.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 11.458 -8.415 -0.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 10.619 -6.959 -0.757 1.00 0.00 H new ATOM 773 N LYS A 51 5.503 -7.815 3.538 1.00 0.00 N ATOM 774 CA LYS A 51 4.906 -7.026 4.609 1.00 0.00 C ATOM 775 C LYS A 51 5.905 -6.014 5.160 1.00 0.00 C ATOM 776 O LYS A 51 7.109 -6.262 5.178 1.00 0.00 O ATOM 777 CB LYS A 51 4.418 -7.942 5.734 1.00 0.00 C ATOM 778 CG LYS A 51 2.967 -8.368 5.585 1.00 0.00 C ATOM 779 CD LYS A 51 2.442 -9.012 6.857 1.00 0.00 C ATOM 780 CE LYS A 51 2.939 -10.442 7.003 1.00 0.00 C ATOM 781 NZ LYS A 51 2.945 -10.885 8.425 1.00 0.00 N ATOM 0 H LYS A 51 5.953 -8.676 3.850 1.00 0.00 H new ATOM 0 HA LYS A 51 4.056 -6.483 4.196 1.00 0.00 H new ATOM 0 HB2 LYS A 51 5.048 -8.831 5.766 1.00 0.00 H new ATOM 0 HB3 LYS A 51 4.541 -7.429 6.688 1.00 0.00 H new ATOM 0 HG2 LYS A 51 2.356 -7.500 5.336 1.00 0.00 H new ATOM 0 HG3 LYS A 51 2.876 -9.070 4.756 1.00 0.00 H new ATOM 0 HD2 LYS A 51 2.758 -8.426 7.720 1.00 0.00 H new ATOM 0 HD3 LYS A 51 1.352 -9.004 6.847 1.00 0.00 H new ATOM 0 HE2 LYS A 51 2.305 -11.108 6.418 1.00 0.00 H new ATOM 0 HE3 LYS A 51 3.946 -10.520 6.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 3.290 -11.864 8.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 3.570 -10.265 8.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 1.979 -10.835 8.808 1.00 0.00 H new ATOM 795 N GLY A 52 5.395 -4.871 5.611 1.00 0.00 N ATOM 796 CA GLY A 52 6.256 -3.839 6.159 1.00 0.00 C ATOM 797 C GLY A 52 5.481 -2.621 6.618 1.00 0.00 C ATOM 798 O GLY A 52 4.252 -2.592 6.541 1.00 0.00 O ATOM 0 H GLY A 52 4.401 -4.642 5.606 1.00 0.00 H new ATOM 0 HA2 GLY A 52 6.817 -4.247 7.000 1.00 0.00 H new ATOM 0 HA3 GLY A 52 6.984 -3.540 5.405 1.00 0.00 H new ATOM 802 N HIS A 53 6.199 -1.611 7.099 1.00 0.00 N ATOM 803 CA HIS A 53 5.571 -0.383 7.574 1.00 0.00 C ATOM 804 C HIS A 53 5.655 0.714 6.517 1.00 0.00 C ATOM 805 O HIS A 53 6.743 1.076 6.069 1.00 0.00 O ATOM 806 CB HIS A 53 6.235 0.087 8.868 1.00 0.00 C ATOM 807 CG HIS A 53 6.113 -0.893 9.994 1.00 0.00 C ATOM 808 ND1 HIS A 53 7.093 -1.814 10.299 1.00 0.00 N ATOM 809 CD2 HIS A 53 5.119 -1.092 10.892 1.00 0.00 C ATOM 810 CE1 HIS A 53 6.706 -2.538 11.335 1.00 0.00 C ATOM 811 NE2 HIS A 53 5.512 -2.119 11.713 1.00 0.00 N ATOM 0 H HIS A 53 7.216 -1.619 7.170 1.00 0.00 H new ATOM 0 HA HIS A 53 4.520 -0.594 7.770 1.00 0.00 H new ATOM 0 HB2 HIS A 53 7.291 0.278 8.676 1.00 0.00 H new ATOM 0 HB3 HIS A 53 5.790 1.034 9.172 1.00 0.00 H new ATOM 0 HD2 HIS A 53 4.190 -0.544 10.951 1.00 0.00 H new ATOM 0 HE1 HIS A 53 7.270 -3.336 11.794 1.00 0.00 H new ATOM 0 HE2 HIS A 53 4.970 -2.497 12.490 1.00 0.00 H new ATOM 820 N PHE A 54 4.500 1.239 6.123 1.00 0.00 N ATOM 821 CA PHE A 54 4.443 2.294 5.118 1.00 0.00 C ATOM 822 C PHE A 54 3.561 3.447 5.588 1.00 0.00 C ATOM 823 O PHE A 54 2.656 3.277 6.406 1.00 0.00 O ATOM 824 CB PHE A 54 3.912 1.739 3.794 1.00 0.00 C ATOM 825 CG PHE A 54 2.614 0.996 3.934 1.00 0.00 C ATOM 826 CD1 PHE A 54 1.404 1.664 3.832 1.00 0.00 C ATOM 827 CD2 PHE A 54 2.603 -0.370 4.168 1.00 0.00 C ATOM 828 CE1 PHE A 54 0.207 0.983 3.959 1.00 0.00 C ATOM 829 CE2 PHE A 54 1.410 -1.055 4.296 1.00 0.00 C ATOM 830 CZ PHE A 54 0.211 -0.378 4.193 1.00 0.00 C ATOM 0 H PHE A 54 3.591 0.951 6.484 1.00 0.00 H new ATOM 0 HA PHE A 54 5.454 2.671 4.967 1.00 0.00 H new ATOM 0 HB2 PHE A 54 3.777 2.562 3.092 1.00 0.00 H new ATOM 0 HB3 PHE A 54 4.659 1.072 3.363 1.00 0.00 H new ATOM 0 HD1 PHE A 54 1.396 2.729 3.651 1.00 0.00 H new ATOM 0 HD2 PHE A 54 3.537 -0.905 4.251 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -0.729 1.515 3.875 1.00 0.00 H new ATOM 0 HE2 PHE A 54 1.415 -2.120 4.477 1.00 0.00 H new ATOM 0 HZ PHE A 54 -0.722 -0.912 4.295 1.00 0.00 H new ATOM 840 N PRO A 55 3.831 4.651 5.061 1.00 0.00 N ATOM 841 CA PRO A 55 3.074 5.856 5.413 1.00 0.00 C ATOM 842 C PRO A 55 1.651 5.827 4.866 1.00 0.00 C ATOM 843 O PRO A 55 1.421 5.422 3.727 1.00 0.00 O ATOM 844 CB PRO A 55 3.876 6.982 4.755 1.00 0.00 C ATOM 845 CG PRO A 55 4.592 6.328 3.625 1.00 0.00 C ATOM 846 CD PRO A 55 4.894 4.927 4.082 1.00 0.00 C ATOM 0 HA PRO A 55 2.962 5.967 6.492 1.00 0.00 H new ATOM 0 HB2 PRO A 55 3.222 7.779 4.401 1.00 0.00 H new ATOM 0 HB3 PRO A 55 4.576 7.433 5.459 1.00 0.00 H new ATOM 0 HG2 PRO A 55 3.977 6.321 2.725 1.00 0.00 H new ATOM 0 HG3 PRO A 55 5.509 6.865 3.381 1.00 0.00 H new ATOM 0 HD2 PRO A 55 4.870 4.220 3.253 1.00 0.00 H new ATOM 0 HD3 PRO A 55 5.884 4.856 4.533 1.00 0.00 H new ATOM 854 N ALA A 56 0.698 6.259 5.686 1.00 0.00 N ATOM 855 CA ALA A 56 -0.703 6.285 5.283 1.00 0.00 C ATOM 856 C ALA A 56 -0.960 7.387 4.262 1.00 0.00 C ATOM 857 O ALA A 56 -1.416 7.122 3.150 1.00 0.00 O ATOM 858 CB ALA A 56 -1.598 6.469 6.499 1.00 0.00 C ATOM 0 H ALA A 56 0.871 6.596 6.633 1.00 0.00 H new ATOM 0 HA ALA A 56 -0.939 5.330 4.814 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -2.641 6.487 6.184 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -1.443 5.643 7.193 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -1.352 7.409 6.993 1.00 0.00 H new ATOM 864 N ALA A 57 -0.666 8.625 4.647 1.00 0.00 N ATOM 865 CA ALA A 57 -0.865 9.767 3.764 1.00 0.00 C ATOM 866 C ALA A 57 -0.518 9.413 2.322 1.00 0.00 C ATOM 867 O ALA A 57 -1.112 9.942 1.382 1.00 0.00 O ATOM 868 CB ALA A 57 -0.032 10.950 4.235 1.00 0.00 C ATOM 0 H ALA A 57 -0.289 8.862 5.565 1.00 0.00 H new ATOM 0 HA ALA A 57 -1.919 10.043 3.799 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -0.191 11.796 3.566 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -0.331 11.226 5.246 1.00 0.00 H new ATOM 0 HB3 ALA A 57 1.023 10.677 4.231 1.00 0.00 H new ATOM 874 N TYR A 58 0.448 8.517 2.154 1.00 0.00 N ATOM 875 CA TYR A 58 0.877 8.095 0.826 1.00 0.00 C ATOM 876 C TYR A 58 -0.191 7.235 0.156 1.00 0.00 C ATOM 877 O TYR A 58 -0.481 7.397 -1.029 1.00 0.00 O ATOM 878 CB TYR A 58 2.192 7.318 0.914 1.00 0.00 C ATOM 879 CG TYR A 58 3.416 8.204 0.969 1.00 0.00 C ATOM 880 CD1 TYR A 58 3.533 9.202 1.928 1.00 0.00 C ATOM 881 CD2 TYR A 58 4.455 8.043 0.060 1.00 0.00 C ATOM 882 CE1 TYR A 58 4.649 10.014 1.982 1.00 0.00 C ATOM 883 CE2 TYR A 58 5.576 8.850 0.107 1.00 0.00 C ATOM 884 CZ TYR A 58 5.668 9.834 1.070 1.00 0.00 C ATOM 885 OH TYR A 58 6.782 10.640 1.119 1.00 0.00 O ATOM 0 H TYR A 58 0.949 8.069 2.921 1.00 0.00 H new ATOM 0 HA TYR A 58 1.031 8.989 0.221 1.00 0.00 H new ATOM 0 HB2 TYR A 58 2.172 6.685 1.801 1.00 0.00 H new ATOM 0 HB3 TYR A 58 2.271 6.656 0.052 1.00 0.00 H new ATOM 0 HD1 TYR A 58 2.737 9.346 2.644 1.00 0.00 H new ATOM 0 HD2 TYR A 58 4.385 7.275 -0.696 1.00 0.00 H new ATOM 0 HE1 TYR A 58 4.723 10.786 2.734 1.00 0.00 H new ATOM 0 HE2 TYR A 58 6.375 8.711 -0.606 1.00 0.00 H new ATOM 0 HH TYR A 58 7.405 10.381 0.408 1.00 0.00 H new ATOM 895 N VAL A 59 -0.773 6.321 0.925 1.00 0.00 N ATOM 896 CA VAL A 59 -1.810 5.436 0.409 1.00 0.00 C ATOM 897 C VAL A 59 -3.196 5.905 0.837 1.00 0.00 C ATOM 898 O VAL A 59 -3.334 6.691 1.773 1.00 0.00 O ATOM 899 CB VAL A 59 -1.601 3.987 0.887 1.00 0.00 C ATOM 900 CG1 VAL A 59 -0.222 3.485 0.483 1.00 0.00 C ATOM 901 CG2 VAL A 59 -1.792 3.890 2.393 1.00 0.00 C ATOM 0 H VAL A 59 -0.544 6.174 1.908 1.00 0.00 H new ATOM 0 HA VAL A 59 -1.739 5.466 -0.678 1.00 0.00 H new ATOM 0 HB VAL A 59 -2.347 3.353 0.408 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -0.092 2.460 0.829 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -0.127 3.516 -0.602 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.542 4.119 0.933 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -1.641 2.859 2.713 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.070 4.535 2.894 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -2.802 4.206 2.653 1.00 0.00 H new ATOM 911 N GLU A 60 -4.221 5.416 0.145 1.00 0.00 N ATOM 912 CA GLU A 60 -5.597 5.787 0.454 1.00 0.00 C ATOM 913 C GLU A 60 -6.481 4.548 0.568 1.00 0.00 C ATOM 914 O GLU A 60 -6.512 3.711 -0.334 1.00 0.00 O ATOM 915 CB GLU A 60 -6.150 6.725 -0.621 1.00 0.00 C ATOM 916 CG GLU A 60 -7.629 7.029 -0.461 1.00 0.00 C ATOM 917 CD GLU A 60 -7.891 8.144 0.533 1.00 0.00 C ATOM 918 OE1 GLU A 60 -7.962 7.853 1.746 1.00 0.00 O ATOM 919 OE2 GLU A 60 -8.025 9.307 0.099 1.00 0.00 O ATOM 0 H GLU A 60 -4.124 4.763 -0.632 1.00 0.00 H new ATOM 0 HA GLU A 60 -5.600 6.305 1.413 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -5.591 7.660 -0.598 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -5.983 6.279 -1.601 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -8.046 7.305 -1.429 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -8.148 6.128 -0.135 1.00 0.00 H new ATOM 926 N GLU A 61 -7.197 4.440 1.682 1.00 0.00 N ATOM 927 CA GLU A 61 -8.080 3.303 1.915 1.00 0.00 C ATOM 928 C GLU A 61 -9.193 3.257 0.872 1.00 0.00 C ATOM 929 O GLU A 61 -9.821 4.273 0.572 1.00 0.00 O ATOM 930 CB GLU A 61 -8.685 3.377 3.318 1.00 0.00 C ATOM 931 CG GLU A 61 -9.023 2.018 3.908 1.00 0.00 C ATOM 932 CD GLU A 61 -10.007 2.110 5.058 1.00 0.00 C ATOM 933 OE1 GLU A 61 -9.947 3.104 5.812 1.00 0.00 O ATOM 934 OE2 GLU A 61 -10.837 1.188 5.204 1.00 0.00 O ATOM 0 H GLU A 61 -7.183 5.125 2.437 1.00 0.00 H new ATOM 0 HA GLU A 61 -7.487 2.392 1.831 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -7.985 3.887 3.980 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -9.590 3.984 3.283 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -9.440 1.381 3.128 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -8.108 1.539 4.255 1.00 0.00 H new ATOM 941 N LEU A 62 -9.431 2.072 0.322 1.00 0.00 N ATOM 942 CA LEU A 62 -10.468 1.891 -0.689 1.00 0.00 C ATOM 943 C LEU A 62 -11.568 0.965 -0.181 1.00 0.00 C ATOM 944 O LEU A 62 -11.335 0.074 0.635 1.00 0.00 O ATOM 945 CB LEU A 62 -9.862 1.325 -1.974 1.00 0.00 C ATOM 946 CG LEU A 62 -8.782 2.179 -2.640 1.00 0.00 C ATOM 947 CD1 LEU A 62 -8.069 1.387 -3.725 1.00 0.00 C ATOM 948 CD2 LEU A 62 -9.388 3.451 -3.216 1.00 0.00 C ATOM 0 H LEU A 62 -8.920 1.221 0.559 1.00 0.00 H new ATOM 0 HA LEU A 62 -10.908 2.865 -0.901 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -9.437 0.346 -1.751 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -10.666 1.167 -2.692 1.00 0.00 H new ATOM 0 HG LEU A 62 -8.049 2.460 -1.883 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -7.304 2.011 -4.188 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -7.602 0.506 -3.285 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -8.790 1.076 -4.481 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -8.605 4.046 -3.686 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -10.142 3.191 -3.959 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -9.852 4.028 -2.416 1.00 0.00 H new ATOM 960 N PRO A 63 -12.796 1.178 -0.676 1.00 0.00 N ATOM 961 CA PRO A 63 -13.957 0.370 -0.289 1.00 0.00 C ATOM 962 C PRO A 63 -13.879 -1.053 -0.829 1.00 0.00 C ATOM 963 O PRO A 63 -14.368 -1.340 -1.922 1.00 0.00 O ATOM 964 CB PRO A 63 -15.135 1.118 -0.919 1.00 0.00 C ATOM 965 CG PRO A 63 -14.544 1.855 -2.070 1.00 0.00 C ATOM 966 CD PRO A 63 -13.147 2.223 -1.653 1.00 0.00 C ATOM 0 HA PRO A 63 -14.034 0.259 0.793 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -15.912 0.428 -1.248 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -15.597 1.801 -0.206 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -14.533 1.235 -2.966 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -15.128 2.745 -2.305 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -12.462 2.226 -2.501 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -13.109 3.218 -1.209 1.00 0.00 H new