USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=6 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 -18:sc= -0.058 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 28:sc= 0.251 USER MOD Single : A 17 GLN : amide:sc= -0.14 K(o=-0.14,f=-1.5!) USER MOD Single : A 20 GLN : amide:sc= -0.0073 X(o=-0.0073,f=-0.0073) USER MOD Single : A 25 ASN : amide:sc= -1.88 K(o=-1.9,f=-0.32) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 HIS : no HD1:sc= -0.857 K(o=-0.86,f=-0.045) USER MOD Single : A 37 LYS NZ :NH3+ -144:sc= 0 (180deg=-0.76) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= -0.192 USER MOD Single : A 48 ASN : amide:sc= -0.349 X(o=-0.35,f=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 HIS : no HD1:sc= -0.176 X(o=-0.18,f=0) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -8.310 -8.331 5.475 1.00 0.00 N ATOM 60 CA GLY A 7 -7.794 -7.009 5.777 1.00 0.00 C ATOM 61 C GLY A 7 -8.292 -5.957 4.806 1.00 0.00 C ATOM 62 O GLY A 7 -8.831 -6.283 3.749 1.00 0.00 O ATOM 0 HA2 GLY A 7 -8.085 -6.731 6.790 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.705 -7.034 5.754 1.00 0.00 H new ATOM 66 N ARG A 8 -8.112 -4.690 5.166 1.00 0.00 N ATOM 67 CA ARG A 8 -8.549 -3.586 4.319 1.00 0.00 C ATOM 68 C ARG A 8 -7.574 -3.366 3.166 1.00 0.00 C ATOM 69 O ARG A 8 -6.436 -3.835 3.203 1.00 0.00 O ATOM 70 CB ARG A 8 -8.678 -2.304 5.143 1.00 0.00 C ATOM 71 CG ARG A 8 -9.730 -2.385 6.237 1.00 0.00 C ATOM 72 CD ARG A 8 -11.116 -2.059 5.702 1.00 0.00 C ATOM 73 NE ARG A 8 -12.128 -2.084 6.755 1.00 0.00 N ATOM 74 CZ ARG A 8 -13.343 -1.563 6.618 1.00 0.00 C ATOM 75 NH1 ARG A 8 -13.694 -0.982 5.480 1.00 0.00 N ATOM 76 NH2 ARG A 8 -14.209 -1.625 7.622 1.00 0.00 N ATOM 0 H ARG A 8 -7.667 -4.403 6.038 1.00 0.00 H new ATOM 0 HA ARG A 8 -9.523 -3.843 3.904 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.713 -2.074 5.595 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -8.923 -1.477 4.476 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -9.731 -3.386 6.669 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -9.476 -1.692 7.039 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -11.102 -1.074 5.236 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -11.383 -2.776 4.925 1.00 0.00 H new ATOM 0 HE ARG A 8 -11.889 -2.525 7.643 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -13.031 -0.934 4.706 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -14.627 -0.583 5.378 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -13.942 -2.073 8.499 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -15.141 -1.225 7.517 1.00 0.00 H new ATOM 90 N LEU A 9 -8.029 -2.652 2.142 1.00 0.00 N ATOM 91 CA LEU A 9 -7.198 -2.371 0.977 1.00 0.00 C ATOM 92 C LEU A 9 -6.913 -0.877 0.860 1.00 0.00 C ATOM 93 O LEU A 9 -7.518 -0.063 1.558 1.00 0.00 O ATOM 94 CB LEU A 9 -7.883 -2.872 -0.296 1.00 0.00 C ATOM 95 CG LEU A 9 -7.804 -4.377 -0.552 1.00 0.00 C ATOM 96 CD1 LEU A 9 -6.361 -4.808 -0.764 1.00 0.00 C ATOM 97 CD2 LEU A 9 -8.429 -5.148 0.602 1.00 0.00 C ATOM 0 H LEU A 9 -8.968 -2.257 2.095 1.00 0.00 H new ATOM 0 HA LEU A 9 -6.250 -2.895 1.102 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.934 -2.585 -0.256 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.443 -2.355 -1.149 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.365 -4.601 -1.459 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.325 -5.882 -0.945 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.947 -4.281 -1.624 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.776 -4.570 0.124 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.364 -6.218 0.403 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.896 -4.918 1.524 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.475 -4.862 0.707 1.00 0.00 H new ATOM 109 N CYS A 10 -5.990 -0.524 -0.028 1.00 0.00 N ATOM 110 CA CYS A 10 -5.625 0.873 -0.238 1.00 0.00 C ATOM 111 C CYS A 10 -4.763 1.028 -1.487 1.00 0.00 C ATOM 112 O CYS A 10 -4.140 0.071 -1.947 1.00 0.00 O ATOM 113 CB CYS A 10 -4.880 1.416 0.982 1.00 0.00 C ATOM 114 SG CYS A 10 -3.532 0.356 1.555 1.00 0.00 S ATOM 0 H CYS A 10 -5.481 -1.186 -0.614 1.00 0.00 H new ATOM 0 HA CYS A 10 -6.542 1.445 -0.379 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.477 2.400 0.740 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.591 1.554 1.797 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.682 -0.839 1.066 1.00 0.00 H new ATOM 120 N LYS A 11 -4.733 2.239 -2.032 1.00 0.00 N ATOM 121 CA LYS A 11 -3.948 2.521 -3.228 1.00 0.00 C ATOM 122 C LYS A 11 -2.852 3.541 -2.932 1.00 0.00 C ATOM 123 O LYS A 11 -3.111 4.590 -2.344 1.00 0.00 O ATOM 124 CB LYS A 11 -4.853 3.040 -4.347 1.00 0.00 C ATOM 125 CG LYS A 11 -4.095 3.691 -5.490 1.00 0.00 C ATOM 126 CD LYS A 11 -4.983 3.889 -6.707 1.00 0.00 C ATOM 127 CE LYS A 11 -5.698 5.230 -6.664 1.00 0.00 C ATOM 128 NZ LYS A 11 -4.881 6.315 -7.275 1.00 0.00 N ATOM 0 H LYS A 11 -5.244 3.042 -1.664 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.478 1.592 -3.551 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.443 2.212 -4.739 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.555 3.762 -3.930 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.702 4.654 -5.165 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.239 3.072 -5.760 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.380 3.826 -7.613 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.718 3.085 -6.757 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.649 5.151 -7.191 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.927 5.486 -5.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.404 7.213 -7.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.984 6.408 -6.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.684 6.083 -8.270 1.00 0.00 H new ATOM 142 N ALA A 12 -1.629 3.225 -3.344 1.00 0.00 N ATOM 143 CA ALA A 12 -0.496 4.115 -3.126 1.00 0.00 C ATOM 144 C ALA A 12 -0.554 5.317 -4.062 1.00 0.00 C ATOM 145 O ALA A 12 -0.324 5.191 -5.266 1.00 0.00 O ATOM 146 CB ALA A 12 0.812 3.360 -3.313 1.00 0.00 C ATOM 0 H ALA A 12 -1.398 2.359 -3.831 1.00 0.00 H new ATOM 0 HA ALA A 12 -0.547 4.483 -2.101 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.650 4.037 -3.147 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.863 2.538 -2.599 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.861 2.963 -4.327 1.00 0.00 H new ATOM 152 N LEU A 13 -0.864 6.482 -3.503 1.00 0.00 N ATOM 153 CA LEU A 13 -0.953 7.708 -4.289 1.00 0.00 C ATOM 154 C LEU A 13 0.434 8.203 -4.685 1.00 0.00 C ATOM 155 O LEU A 13 0.609 8.811 -5.741 1.00 0.00 O ATOM 156 CB LEU A 13 -1.687 8.792 -3.498 1.00 0.00 C ATOM 157 CG LEU A 13 -2.999 8.368 -2.836 1.00 0.00 C ATOM 158 CD1 LEU A 13 -3.522 9.473 -1.932 1.00 0.00 C ATOM 159 CD2 LEU A 13 -4.034 8.004 -3.890 1.00 0.00 C ATOM 0 H LEU A 13 -1.058 6.603 -2.509 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.513 7.488 -5.198 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.017 9.165 -2.724 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.895 9.626 -4.169 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.807 7.487 -2.224 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.456 9.153 -1.470 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.787 9.686 -1.156 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.698 10.373 -2.522 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.961 7.705 -3.401 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.222 8.867 -4.528 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.661 7.179 -4.497 1.00 0.00 H new ATOM 171 N TYR A 14 1.418 7.936 -3.833 1.00 0.00 N ATOM 172 CA TYR A 14 2.790 8.355 -4.094 1.00 0.00 C ATOM 173 C TYR A 14 3.766 7.209 -3.842 1.00 0.00 C ATOM 174 O TYR A 14 3.640 6.476 -2.862 1.00 0.00 O ATOM 175 CB TYR A 14 3.155 9.553 -3.216 1.00 0.00 C ATOM 176 CG TYR A 14 2.047 10.574 -3.093 1.00 0.00 C ATOM 177 CD1 TYR A 14 0.955 10.347 -2.266 1.00 0.00 C ATOM 178 CD2 TYR A 14 2.093 11.767 -3.805 1.00 0.00 C ATOM 179 CE1 TYR A 14 -0.061 11.276 -2.151 1.00 0.00 C ATOM 180 CE2 TYR A 14 1.083 12.703 -3.695 1.00 0.00 C ATOM 181 CZ TYR A 14 0.008 12.453 -2.868 1.00 0.00 C ATOM 182 OH TYR A 14 -1.001 13.382 -2.755 1.00 0.00 O ATOM 0 H TYR A 14 1.291 7.431 -2.956 1.00 0.00 H new ATOM 0 HA TYR A 14 2.862 8.646 -5.142 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.421 9.196 -2.221 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.040 10.038 -3.627 1.00 0.00 H new ATOM 0 HD1 TYR A 14 0.899 9.427 -1.702 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.932 11.965 -4.455 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.904 11.082 -1.504 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.135 13.626 -4.254 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.800 14.154 -3.324 1.00 0.00 H new ATOM 192 N SER A 15 4.739 7.063 -4.736 1.00 0.00 N ATOM 193 CA SER A 15 5.735 6.005 -4.614 1.00 0.00 C ATOM 194 C SER A 15 6.601 6.214 -3.375 1.00 0.00 C ATOM 195 O SER A 15 7.253 7.248 -3.226 1.00 0.00 O ATOM 196 CB SER A 15 6.617 5.960 -5.863 1.00 0.00 C ATOM 197 OG SER A 15 7.190 7.228 -6.129 1.00 0.00 O ATOM 0 H SER A 15 4.859 7.663 -5.552 1.00 0.00 H new ATOM 0 HA SER A 15 5.209 5.055 -4.513 1.00 0.00 H new ATOM 0 HB2 SER A 15 7.407 5.222 -5.727 1.00 0.00 H new ATOM 0 HB3 SER A 15 6.024 5.639 -6.719 1.00 0.00 H new ATOM 0 HG SER A 15 7.289 7.725 -5.290 1.00 0.00 H new ATOM 203 N PHE A 16 6.601 5.225 -2.487 1.00 0.00 N ATOM 204 CA PHE A 16 7.384 5.299 -1.260 1.00 0.00 C ATOM 205 C PHE A 16 8.643 4.443 -1.365 1.00 0.00 C ATOM 206 O PHE A 16 8.692 3.486 -2.137 1.00 0.00 O ATOM 207 CB PHE A 16 6.544 4.845 -0.065 1.00 0.00 C ATOM 208 CG PHE A 16 7.237 5.017 1.256 1.00 0.00 C ATOM 209 CD1 PHE A 16 7.646 6.271 1.681 1.00 0.00 C ATOM 210 CD2 PHE A 16 7.481 3.925 2.073 1.00 0.00 C ATOM 211 CE1 PHE A 16 8.284 6.434 2.896 1.00 0.00 C ATOM 212 CE2 PHE A 16 8.118 4.081 3.290 1.00 0.00 C ATOM 213 CZ PHE A 16 8.522 5.337 3.701 1.00 0.00 C ATOM 0 H PHE A 16 6.067 4.363 -2.595 1.00 0.00 H new ATOM 0 HA PHE A 16 7.683 6.337 -1.112 1.00 0.00 H new ATOM 0 HB2 PHE A 16 5.611 5.408 -0.052 1.00 0.00 H new ATOM 0 HB3 PHE A 16 6.281 3.795 -0.194 1.00 0.00 H new ATOM 0 HD1 PHE A 16 7.464 7.132 1.055 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.170 2.941 1.756 1.00 0.00 H new ATOM 0 HE1 PHE A 16 8.596 7.417 3.216 1.00 0.00 H new ATOM 0 HE2 PHE A 16 8.300 3.222 3.919 1.00 0.00 H new ATOM 0 HZ PHE A 16 9.023 5.461 4.650 1.00 0.00 H new ATOM 223 N GLN A 17 9.659 4.797 -0.584 1.00 0.00 N ATOM 224 CA GLN A 17 10.918 4.062 -0.591 1.00 0.00 C ATOM 225 C GLN A 17 11.270 3.572 0.811 1.00 0.00 C ATOM 226 O GLN A 17 11.691 4.353 1.664 1.00 0.00 O ATOM 227 CB GLN A 17 12.045 4.943 -1.134 1.00 0.00 C ATOM 228 CG GLN A 17 13.295 4.167 -1.514 1.00 0.00 C ATOM 229 CD GLN A 17 14.109 4.862 -2.588 1.00 0.00 C ATOM 230 OE1 GLN A 17 13.564 5.569 -3.435 1.00 0.00 O ATOM 231 NE2 GLN A 17 15.422 4.663 -2.557 1.00 0.00 N ATOM 0 H GLN A 17 9.635 5.587 0.061 1.00 0.00 H new ATOM 0 HA GLN A 17 10.800 3.195 -1.241 1.00 0.00 H new ATOM 0 HB2 GLN A 17 11.683 5.483 -2.009 1.00 0.00 H new ATOM 0 HB3 GLN A 17 12.305 5.689 -0.383 1.00 0.00 H new ATOM 0 HG2 GLN A 17 13.914 4.026 -0.628 1.00 0.00 H new ATOM 0 HG3 GLN A 17 13.010 3.175 -1.864 1.00 0.00 H new ATOM 0 HE21 GLN A 17 15.831 4.069 -1.836 1.00 0.00 H new ATOM 0 HE22 GLN A 17 16.021 5.105 -3.254 1.00 0.00 H new ATOM 240 N ALA A 18 11.094 2.275 1.040 1.00 0.00 N ATOM 241 CA ALA A 18 11.395 1.682 2.337 1.00 0.00 C ATOM 242 C ALA A 18 12.771 2.112 2.832 1.00 0.00 C ATOM 243 O ALA A 18 13.795 1.637 2.341 1.00 0.00 O ATOM 244 CB ALA A 18 11.312 0.165 2.255 1.00 0.00 C ATOM 0 H ALA A 18 10.745 1.615 0.345 1.00 0.00 H new ATOM 0 HA ALA A 18 10.654 2.038 3.052 1.00 0.00 H new ATOM 0 HB1 ALA A 18 11.539 -0.265 3.230 1.00 0.00 H new ATOM 0 HB2 ALA A 18 10.306 -0.129 1.954 1.00 0.00 H new ATOM 0 HB3 ALA A 18 12.031 -0.200 1.521 1.00 0.00 H new ATOM 250 N ARG A 19 12.788 3.015 3.808 1.00 0.00 N ATOM 251 CA ARG A 19 14.040 3.511 4.368 1.00 0.00 C ATOM 252 C ARG A 19 14.854 2.371 4.972 1.00 0.00 C ATOM 253 O ARG A 19 16.067 2.293 4.779 1.00 0.00 O ATOM 254 CB ARG A 19 13.761 4.573 5.433 1.00 0.00 C ATOM 255 CG ARG A 19 14.981 5.402 5.801 1.00 0.00 C ATOM 256 CD ARG A 19 14.594 6.645 6.586 1.00 0.00 C ATOM 257 NE ARG A 19 13.710 7.522 5.823 1.00 0.00 N ATOM 258 CZ ARG A 19 14.136 8.352 4.877 1.00 0.00 C ATOM 259 NH1 ARG A 19 15.426 8.417 4.580 1.00 0.00 N ATOM 260 NH2 ARG A 19 13.270 9.118 4.226 1.00 0.00 N ATOM 0 H ARG A 19 11.950 3.418 4.227 1.00 0.00 H new ATOM 0 HA ARG A 19 14.618 3.959 3.560 1.00 0.00 H new ATOM 0 HB2 ARG A 19 12.975 5.238 5.074 1.00 0.00 H new ATOM 0 HB3 ARG A 19 13.380 4.085 6.330 1.00 0.00 H new ATOM 0 HG2 ARG A 19 15.669 4.797 6.392 1.00 0.00 H new ATOM 0 HG3 ARG A 19 15.511 5.693 4.894 1.00 0.00 H new ATOM 0 HD2 ARG A 19 14.100 6.350 7.512 1.00 0.00 H new ATOM 0 HD3 ARG A 19 15.494 7.192 6.865 1.00 0.00 H new ATOM 0 HE ARG A 19 12.711 7.496 6.027 1.00 0.00 H new ATOM 0 HH11 ARG A 19 16.094 7.829 5.078 1.00 0.00 H new ATOM 0 HH12 ARG A 19 15.751 9.055 3.853 1.00 0.00 H new ATOM 0 HH21 ARG A 19 12.276 9.070 4.452 1.00 0.00 H new ATOM 0 HH22 ARG A 19 13.598 9.755 3.500 1.00 0.00 H new ATOM 274 N GLN A 20 14.179 1.491 5.704 1.00 0.00 N ATOM 275 CA GLN A 20 14.841 0.357 6.337 1.00 0.00 C ATOM 276 C GLN A 20 14.281 -0.962 5.814 1.00 0.00 C ATOM 277 O GLN A 20 13.260 -0.985 5.127 1.00 0.00 O ATOM 278 CB GLN A 20 14.677 0.426 7.856 1.00 0.00 C ATOM 279 CG GLN A 20 15.354 1.633 8.486 1.00 0.00 C ATOM 280 CD GLN A 20 16.863 1.497 8.532 1.00 0.00 C ATOM 281 OE1 GLN A 20 17.575 2.081 7.715 1.00 0.00 O ATOM 282 NE2 GLN A 20 17.359 0.724 9.491 1.00 0.00 N ATOM 0 H GLN A 20 13.174 1.542 5.873 1.00 0.00 H new ATOM 0 HA GLN A 20 15.902 0.405 6.090 1.00 0.00 H new ATOM 0 HB2 GLN A 20 13.614 0.448 8.098 1.00 0.00 H new ATOM 0 HB3 GLN A 20 15.086 -0.482 8.299 1.00 0.00 H new ATOM 0 HG2 GLN A 20 15.091 2.528 7.922 1.00 0.00 H new ATOM 0 HG3 GLN A 20 14.974 1.771 9.498 1.00 0.00 H new ATOM 0 HE21 GLN A 20 16.731 0.259 10.147 1.00 0.00 H new ATOM 0 HE22 GLN A 20 18.368 0.595 9.572 1.00 0.00 H new ATOM 291 N ASP A 21 14.956 -2.058 6.142 1.00 0.00 N ATOM 292 CA ASP A 21 14.526 -3.381 5.706 1.00 0.00 C ATOM 293 C ASP A 21 13.107 -3.676 6.183 1.00 0.00 C ATOM 294 O ASP A 21 12.305 -4.259 5.453 1.00 0.00 O ATOM 295 CB ASP A 21 15.486 -4.451 6.228 1.00 0.00 C ATOM 296 CG ASP A 21 15.201 -5.820 5.643 1.00 0.00 C ATOM 297 OD1 ASP A 21 14.980 -5.907 4.417 1.00 0.00 O ATOM 298 OD2 ASP A 21 15.200 -6.805 6.411 1.00 0.00 O ATOM 0 H ASP A 21 15.804 -2.056 6.709 1.00 0.00 H new ATOM 0 HA ASP A 21 14.534 -3.398 4.616 1.00 0.00 H new ATOM 0 HB2 ASP A 21 16.510 -4.163 5.990 1.00 0.00 H new ATOM 0 HB3 ASP A 21 15.413 -4.501 7.314 1.00 0.00 H new ATOM 303 N ASP A 22 12.806 -3.270 7.411 1.00 0.00 N ATOM 304 CA ASP A 22 11.484 -3.491 7.986 1.00 0.00 C ATOM 305 C ASP A 22 10.427 -2.676 7.247 1.00 0.00 C ATOM 306 O ASP A 22 9.260 -3.062 7.191 1.00 0.00 O ATOM 307 CB ASP A 22 11.482 -3.125 9.471 1.00 0.00 C ATOM 308 CG ASP A 22 10.417 -3.871 10.250 1.00 0.00 C ATOM 309 OD1 ASP A 22 9.382 -4.225 9.649 1.00 0.00 O ATOM 310 OD2 ASP A 22 10.618 -4.099 11.462 1.00 0.00 O ATOM 0 H ASP A 22 13.459 -2.786 8.028 1.00 0.00 H new ATOM 0 HA ASP A 22 11.241 -4.548 7.880 1.00 0.00 H new ATOM 0 HB2 ASP A 22 12.461 -3.345 9.898 1.00 0.00 H new ATOM 0 HB3 ASP A 22 11.321 -2.052 9.578 1.00 0.00 H new ATOM 315 N GLU A 23 10.845 -1.546 6.684 1.00 0.00 N ATOM 316 CA GLU A 23 9.933 -0.676 5.951 1.00 0.00 C ATOM 317 C GLU A 23 9.466 -1.341 4.659 1.00 0.00 C ATOM 318 O GLU A 23 10.102 -2.272 4.163 1.00 0.00 O ATOM 319 CB GLU A 23 10.611 0.659 5.634 1.00 0.00 C ATOM 320 CG GLU A 23 9.646 1.831 5.571 1.00 0.00 C ATOM 321 CD GLU A 23 9.467 2.513 6.914 1.00 0.00 C ATOM 322 OE1 GLU A 23 8.749 1.955 7.770 1.00 0.00 O ATOM 323 OE2 GLU A 23 10.045 3.602 7.109 1.00 0.00 O ATOM 0 H GLU A 23 11.808 -1.212 6.722 1.00 0.00 H new ATOM 0 HA GLU A 23 9.062 -0.493 6.580 1.00 0.00 H new ATOM 0 HB2 GLU A 23 11.367 0.862 6.392 1.00 0.00 H new ATOM 0 HB3 GLU A 23 11.131 0.575 4.680 1.00 0.00 H new ATOM 0 HG2 GLU A 23 10.010 2.558 4.844 1.00 0.00 H new ATOM 0 HG3 GLU A 23 8.678 1.481 5.214 1.00 0.00 H new ATOM 330 N LEU A 24 8.352 -0.858 4.121 1.00 0.00 N ATOM 331 CA LEU A 24 7.799 -1.405 2.887 1.00 0.00 C ATOM 332 C LEU A 24 7.913 -0.399 1.746 1.00 0.00 C ATOM 333 O LEU A 24 7.820 0.809 1.959 1.00 0.00 O ATOM 334 CB LEU A 24 6.335 -1.798 3.092 1.00 0.00 C ATOM 335 CG LEU A 24 5.828 -2.964 2.243 1.00 0.00 C ATOM 336 CD1 LEU A 24 4.602 -3.597 2.882 1.00 0.00 C ATOM 337 CD2 LEU A 24 5.514 -2.498 0.829 1.00 0.00 C ATOM 0 H LEU A 24 7.814 -0.089 4.520 1.00 0.00 H new ATOM 0 HA LEU A 24 8.374 -2.293 2.622 1.00 0.00 H new ATOM 0 HB2 LEU A 24 6.191 -2.050 4.143 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.713 -0.927 2.885 1.00 0.00 H new ATOM 0 HG LEU A 24 6.614 -3.717 2.190 1.00 0.00 H new ATOM 0 HD11 LEU A 24 4.256 -4.425 2.263 1.00 0.00 H new ATOM 0 HD12 LEU A 24 4.859 -3.968 3.874 1.00 0.00 H new ATOM 0 HD13 LEU A 24 3.811 -2.852 2.967 1.00 0.00 H new ATOM 0 HD21 LEU A 24 5.155 -3.341 0.239 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.746 -1.725 0.863 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.416 -2.093 0.371 1.00 0.00 H new ATOM 349 N ASN A 25 8.113 -0.907 0.534 1.00 0.00 N ATOM 350 CA ASN A 25 8.237 -0.052 -0.641 1.00 0.00 C ATOM 351 C ASN A 25 6.906 0.054 -1.380 1.00 0.00 C ATOM 352 O ASN A 25 6.235 -0.950 -1.620 1.00 0.00 O ATOM 353 CB ASN A 25 9.313 -0.598 -1.582 1.00 0.00 C ATOM 354 CG ASN A 25 9.287 0.074 -2.941 1.00 0.00 C ATOM 355 OD1 ASN A 25 8.790 -0.490 -3.916 1.00 0.00 O ATOM 356 ND2 ASN A 25 9.825 1.286 -3.012 1.00 0.00 N ATOM 0 H ASN A 25 8.193 -1.905 0.340 1.00 0.00 H new ATOM 0 HA ASN A 25 8.527 0.944 -0.306 1.00 0.00 H new ATOM 0 HB2 ASN A 25 10.294 -0.457 -1.129 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.171 -1.671 -1.708 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.837 1.787 -3.900 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.226 1.716 -2.178 1.00 0.00 H new ATOM 363 N LEU A 26 6.531 1.277 -1.738 1.00 0.00 N ATOM 364 CA LEU A 26 5.280 1.516 -2.450 1.00 0.00 C ATOM 365 C LEU A 26 5.530 2.273 -3.750 1.00 0.00 C ATOM 366 O LEU A 26 6.495 3.029 -3.863 1.00 0.00 O ATOM 367 CB LEU A 26 4.309 2.301 -1.567 1.00 0.00 C ATOM 368 CG LEU A 26 3.987 1.681 -0.207 1.00 0.00 C ATOM 369 CD1 LEU A 26 3.025 2.567 0.569 1.00 0.00 C ATOM 370 CD2 LEU A 26 3.407 0.286 -0.381 1.00 0.00 C ATOM 0 H LEU A 26 7.075 2.118 -1.547 1.00 0.00 H new ATOM 0 HA LEU A 26 4.839 0.550 -2.693 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.723 3.296 -1.401 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.376 2.431 -2.115 1.00 0.00 H new ATOM 0 HG LEU A 26 4.913 1.599 0.362 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.807 2.110 1.534 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.478 3.546 0.725 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.100 2.681 0.005 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.184 -0.140 0.597 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.491 0.344 -0.969 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.130 -0.347 -0.896 1.00 0.00 H new ATOM 382 N GLU A 27 4.653 2.067 -4.727 1.00 0.00 N ATOM 383 CA GLU A 27 4.779 2.732 -6.019 1.00 0.00 C ATOM 384 C GLU A 27 3.450 3.350 -6.445 1.00 0.00 C ATOM 385 O GLU A 27 2.380 2.863 -6.078 1.00 0.00 O ATOM 386 CB GLU A 27 5.258 1.743 -7.083 1.00 0.00 C ATOM 387 CG GLU A 27 5.111 2.258 -8.505 1.00 0.00 C ATOM 388 CD GLU A 27 5.797 1.368 -9.522 1.00 0.00 C ATOM 389 OE1 GLU A 27 5.147 0.425 -10.019 1.00 0.00 O ATOM 390 OE2 GLU A 27 6.984 1.615 -9.822 1.00 0.00 O ATOM 0 H GLU A 27 3.848 1.445 -4.649 1.00 0.00 H new ATOM 0 HA GLU A 27 5.515 3.529 -5.917 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.305 1.504 -6.899 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.696 0.814 -6.982 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.052 2.336 -8.752 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.528 3.263 -8.568 1.00 0.00 H new ATOM 397 N LYS A 28 3.526 4.425 -7.221 1.00 0.00 N ATOM 398 CA LYS A 28 2.331 5.111 -7.699 1.00 0.00 C ATOM 399 C LYS A 28 1.361 4.127 -8.345 1.00 0.00 C ATOM 400 O LYS A 28 1.664 3.527 -9.376 1.00 0.00 O ATOM 401 CB LYS A 28 2.710 6.202 -8.702 1.00 0.00 C ATOM 402 CG LYS A 28 1.529 7.031 -9.175 1.00 0.00 C ATOM 403 CD LYS A 28 1.962 8.421 -9.611 1.00 0.00 C ATOM 404 CE LYS A 28 2.269 9.310 -8.415 1.00 0.00 C ATOM 405 NZ LYS A 28 2.690 10.676 -8.834 1.00 0.00 N ATOM 0 H LYS A 28 4.404 4.841 -7.533 1.00 0.00 H new ATOM 0 HA LYS A 28 1.839 5.570 -6.841 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.447 6.863 -8.246 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.188 5.740 -9.566 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.037 6.525 -10.006 1.00 0.00 H new ATOM 0 HG3 LYS A 28 0.796 7.112 -8.373 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.845 8.346 -10.246 1.00 0.00 H new ATOM 0 HD3 LYS A 28 1.175 8.877 -10.212 1.00 0.00 H new ATOM 0 HE2 LYS A 28 1.387 9.381 -7.779 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.058 8.854 -7.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.890 11.251 -7.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.547 10.611 -9.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 1.927 11.121 -9.384 1.00 0.00 H new ATOM 419 N GLY A 29 0.192 3.966 -7.732 1.00 0.00 N ATOM 420 CA GLY A 29 -0.805 3.054 -8.263 1.00 0.00 C ATOM 421 C GLY A 29 -0.569 1.621 -7.830 1.00 0.00 C ATOM 422 O GLY A 29 -0.666 0.697 -8.638 1.00 0.00 O ATOM 0 H GLY A 29 -0.082 4.451 -6.877 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.795 3.371 -7.934 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.798 3.107 -9.352 1.00 0.00 H new ATOM 426 N ASP A 30 -0.258 1.435 -6.552 1.00 0.00 N ATOM 427 CA ASP A 30 -0.007 0.103 -6.012 1.00 0.00 C ATOM 428 C ASP A 30 -1.004 -0.232 -4.907 1.00 0.00 C ATOM 429 O ASP A 30 -1.140 0.512 -3.935 1.00 0.00 O ATOM 430 CB ASP A 30 1.421 0.009 -5.474 1.00 0.00 C ATOM 431 CG ASP A 30 2.429 -0.314 -6.560 1.00 0.00 C ATOM 432 OD1 ASP A 30 2.559 0.491 -7.506 1.00 0.00 O ATOM 433 OD2 ASP A 30 3.087 -1.371 -6.465 1.00 0.00 O ATOM 0 H ASP A 30 -0.174 2.189 -5.870 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.131 -0.619 -6.819 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.691 0.953 -5.001 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.465 -0.759 -4.701 1.00 0.00 H new ATOM 438 N ILE A 31 -1.697 -1.354 -5.062 1.00 0.00 N ATOM 439 CA ILE A 31 -2.681 -1.787 -4.077 1.00 0.00 C ATOM 440 C ILE A 31 -2.026 -2.605 -2.970 1.00 0.00 C ATOM 441 O ILE A 31 -1.487 -3.684 -3.215 1.00 0.00 O ATOM 442 CB ILE A 31 -3.797 -2.625 -4.727 1.00 0.00 C ATOM 443 CG1 ILE A 31 -4.525 -1.805 -5.794 1.00 0.00 C ATOM 444 CG2 ILE A 31 -4.775 -3.116 -3.670 1.00 0.00 C ATOM 445 CD1 ILE A 31 -5.066 -0.489 -5.280 1.00 0.00 C ATOM 0 H ILE A 31 -1.596 -1.981 -5.860 1.00 0.00 H new ATOM 0 HA ILE A 31 -3.118 -0.885 -3.649 1.00 0.00 H new ATOM 0 HB ILE A 31 -3.346 -3.493 -5.208 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.841 -1.610 -6.620 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -5.349 -2.395 -6.195 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -5.558 -3.707 -4.145 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -4.246 -3.732 -2.943 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -5.223 -2.261 -3.163 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -5.569 0.039 -6.090 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -5.775 -0.677 -4.474 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -4.244 0.121 -4.905 1.00 0.00 H new ATOM 457 N VAL A 32 -2.077 -2.084 -1.748 1.00 0.00 N ATOM 458 CA VAL A 32 -1.492 -2.767 -0.600 1.00 0.00 C ATOM 459 C VAL A 32 -2.572 -3.368 0.292 1.00 0.00 C ATOM 460 O VAL A 32 -3.654 -2.799 0.443 1.00 0.00 O ATOM 461 CB VAL A 32 -0.622 -1.811 0.238 1.00 0.00 C ATOM 462 CG1 VAL A 32 0.241 -2.594 1.216 1.00 0.00 C ATOM 463 CG2 VAL A 32 0.238 -0.942 -0.667 1.00 0.00 C ATOM 0 H VAL A 32 -2.518 -1.191 -1.528 1.00 0.00 H new ATOM 0 HA VAL A 32 -0.865 -3.567 -0.994 1.00 0.00 H new ATOM 0 HB VAL A 32 -1.279 -1.158 0.812 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.849 -1.902 1.799 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -0.398 -3.169 1.886 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.892 -3.272 0.664 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.846 -0.273 -0.058 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.888 -1.576 -1.269 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.403 -0.353 -1.323 1.00 0.00 H new ATOM 473 N ILE A 33 -2.272 -4.520 0.881 1.00 0.00 N ATOM 474 CA ILE A 33 -3.217 -5.197 1.760 1.00 0.00 C ATOM 475 C ILE A 33 -3.035 -4.756 3.208 1.00 0.00 C ATOM 476 O ILE A 33 -2.100 -5.185 3.885 1.00 0.00 O ATOM 477 CB ILE A 33 -3.065 -6.728 1.678 1.00 0.00 C ATOM 478 CG1 ILE A 33 -3.267 -7.206 0.239 1.00 0.00 C ATOM 479 CG2 ILE A 33 -4.054 -7.409 2.612 1.00 0.00 C ATOM 480 CD1 ILE A 33 -2.698 -8.582 -0.026 1.00 0.00 C ATOM 0 H ILE A 33 -1.382 -5.004 0.766 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.216 -4.920 1.422 1.00 0.00 H new ATOM 0 HB ILE A 33 -2.056 -6.996 1.991 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -4.333 -7.213 0.013 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -2.802 -6.492 -0.441 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -3.934 -8.490 2.543 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -3.867 -7.088 3.637 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -5.070 -7.137 2.327 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.878 -8.856 -1.066 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.625 -8.576 0.168 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -3.180 -9.308 0.629 1.00 0.00 H new ATOM 492 N ILE A 34 -3.934 -3.898 3.677 1.00 0.00 N ATOM 493 CA ILE A 34 -3.874 -3.402 5.046 1.00 0.00 C ATOM 494 C ILE A 34 -3.987 -4.543 6.051 1.00 0.00 C ATOM 495 O ILE A 34 -5.014 -5.219 6.126 1.00 0.00 O ATOM 496 CB ILE A 34 -4.990 -2.377 5.323 1.00 0.00 C ATOM 497 CG1 ILE A 34 -4.836 -1.162 4.405 1.00 0.00 C ATOM 498 CG2 ILE A 34 -4.967 -1.950 6.783 1.00 0.00 C ATOM 499 CD1 ILE A 34 -6.068 -0.286 4.351 1.00 0.00 C ATOM 0 H ILE A 34 -4.713 -3.532 3.129 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.906 -2.914 5.162 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.952 -2.846 5.117 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.990 -0.565 4.745 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.600 -1.505 3.398 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.761 -1.226 6.963 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.120 -2.822 7.419 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.003 -1.496 7.014 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.887 0.555 3.682 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.912 -0.868 3.982 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.293 0.087 5.350 1.00 0.00 H new ATOM 511 N HIS A 35 -2.925 -4.753 6.823 1.00 0.00 N ATOM 512 CA HIS A 35 -2.906 -5.811 7.826 1.00 0.00 C ATOM 513 C HIS A 35 -3.187 -5.248 9.216 1.00 0.00 C ATOM 514 O HIS A 35 -3.994 -5.797 9.965 1.00 0.00 O ATOM 515 CB HIS A 35 -1.555 -6.527 7.816 1.00 0.00 C ATOM 516 CG HIS A 35 -1.479 -7.650 6.828 1.00 0.00 C ATOM 517 ND1 HIS A 35 -1.707 -8.967 7.166 1.00 0.00 N ATOM 518 CD2 HIS A 35 -1.199 -7.646 5.504 1.00 0.00 C ATOM 519 CE1 HIS A 35 -1.570 -9.725 6.093 1.00 0.00 C ATOM 520 NE2 HIS A 35 -1.262 -8.948 5.071 1.00 0.00 N ATOM 0 H HIS A 35 -2.067 -4.204 6.773 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.690 -6.527 7.579 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.771 -5.803 7.592 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.353 -6.917 8.813 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.969 -6.780 4.900 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.690 -10.798 6.058 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -1.098 -9.263 4.115 1.00 0.00 H new ATOM 529 N GLU A 36 -2.515 -4.152 9.552 1.00 0.00 N ATOM 530 CA GLU A 36 -2.693 -3.517 10.852 1.00 0.00 C ATOM 531 C GLU A 36 -2.278 -2.049 10.802 1.00 0.00 C ATOM 532 O GLU A 36 -1.309 -1.688 10.134 1.00 0.00 O ATOM 533 CB GLU A 36 -1.879 -4.252 11.919 1.00 0.00 C ATOM 534 CG GLU A 36 -2.541 -5.523 12.422 1.00 0.00 C ATOM 535 CD GLU A 36 -3.962 -5.291 12.899 1.00 0.00 C ATOM 536 OE1 GLU A 36 -4.134 -4.666 13.966 1.00 0.00 O ATOM 537 OE2 GLU A 36 -4.901 -5.735 12.206 1.00 0.00 O ATOM 0 H GLU A 36 -1.843 -3.686 8.943 1.00 0.00 H new ATOM 0 HA GLU A 36 -3.750 -3.569 11.111 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -0.900 -4.500 11.510 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -1.712 -3.582 12.762 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -2.546 -6.266 11.624 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -1.950 -5.937 13.239 1.00 0.00 H new ATOM 544 N LYS A 37 -3.019 -1.206 11.513 1.00 0.00 N ATOM 545 CA LYS A 37 -2.730 0.222 11.552 1.00 0.00 C ATOM 546 C LYS A 37 -2.792 0.751 12.982 1.00 0.00 C ATOM 547 O LYS A 37 -3.802 1.314 13.403 1.00 0.00 O ATOM 548 CB LYS A 37 -3.719 0.988 10.671 1.00 0.00 C ATOM 549 CG LYS A 37 -3.892 0.387 9.287 1.00 0.00 C ATOM 550 CD LYS A 37 -4.973 1.106 8.497 1.00 0.00 C ATOM 551 CE LYS A 37 -6.356 0.567 8.827 1.00 0.00 C ATOM 552 NZ LYS A 37 -7.378 1.023 7.845 1.00 0.00 N ATOM 0 H LYS A 37 -3.825 -1.488 12.071 1.00 0.00 H new ATOM 0 HA LYS A 37 -1.720 0.373 11.170 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -4.688 1.018 11.169 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -3.380 2.019 10.571 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -2.948 0.441 8.745 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -4.148 -0.669 9.377 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -4.936 2.173 8.715 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -4.782 0.992 7.430 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -6.327 -0.523 8.842 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -6.643 0.892 9.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -8.279 1.194 8.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -7.057 1.903 7.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -7.513 0.291 7.119 1.00 0.00 H new ATOM 566 N LYS A 38 -1.704 0.568 13.723 1.00 0.00 N ATOM 567 CA LYS A 38 -1.633 1.029 15.104 1.00 0.00 C ATOM 568 C LYS A 38 -1.021 2.424 15.181 1.00 0.00 C ATOM 569 O LYS A 38 -1.691 3.385 15.560 1.00 0.00 O ATOM 570 CB LYS A 38 -0.809 0.053 15.947 1.00 0.00 C ATOM 571 CG LYS A 38 -1.420 -1.335 16.041 1.00 0.00 C ATOM 572 CD LYS A 38 -0.926 -2.238 14.923 1.00 0.00 C ATOM 573 CE LYS A 38 0.360 -2.951 15.310 1.00 0.00 C ATOM 574 NZ LYS A 38 1.131 -3.393 14.115 1.00 0.00 N ATOM 0 H LYS A 38 -0.859 0.103 13.390 1.00 0.00 H new ATOM 0 HA LYS A 38 -2.648 1.074 15.498 1.00 0.00 H new ATOM 0 HB2 LYS A 38 0.191 -0.027 15.521 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -0.696 0.460 16.952 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -1.171 -1.779 17.005 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -2.506 -1.259 15.996 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -1.693 -2.974 14.682 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -0.759 -1.646 14.023 1.00 0.00 H new ATOM 0 HE2 LYS A 38 0.977 -2.285 15.914 1.00 0.00 H new ATOM 0 HE3 LYS A 38 0.123 -3.816 15.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 2.000 -3.875 14.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 0.552 -4.048 13.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 1.379 -2.565 13.536 1.00 0.00 H new ATOM 588 N GLU A 39 0.253 2.528 14.818 1.00 0.00 N ATOM 589 CA GLU A 39 0.953 3.807 14.846 1.00 0.00 C ATOM 590 C GLU A 39 0.133 4.892 14.155 1.00 0.00 C ATOM 591 O GLU A 39 -0.880 4.606 13.517 1.00 0.00 O ATOM 592 CB GLU A 39 2.321 3.680 14.173 1.00 0.00 C ATOM 593 CG GLU A 39 3.161 4.944 14.256 1.00 0.00 C ATOM 594 CD GLU A 39 4.623 4.694 13.942 1.00 0.00 C ATOM 595 OE1 GLU A 39 5.033 3.515 13.918 1.00 0.00 O ATOM 596 OE2 GLU A 39 5.358 5.680 13.721 1.00 0.00 O ATOM 0 H GLU A 39 0.821 1.743 14.501 1.00 0.00 H new ATOM 0 HA GLU A 39 1.094 4.091 15.889 1.00 0.00 H new ATOM 0 HB2 GLU A 39 2.869 2.859 14.635 1.00 0.00 H new ATOM 0 HB3 GLU A 39 2.178 3.417 13.125 1.00 0.00 H new ATOM 0 HG2 GLU A 39 2.766 5.685 13.561 1.00 0.00 H new ATOM 0 HG3 GLU A 39 3.075 5.368 15.257 1.00 0.00 H new ATOM 603 N GLU A 40 0.578 6.137 14.287 1.00 0.00 N ATOM 604 CA GLU A 40 -0.117 7.265 13.676 1.00 0.00 C ATOM 605 C GLU A 40 0.368 7.493 12.247 1.00 0.00 C ATOM 606 O GLU A 40 1.470 7.993 12.026 1.00 0.00 O ATOM 607 CB GLU A 40 0.095 8.533 14.506 1.00 0.00 C ATOM 608 CG GLU A 40 0.065 8.291 16.006 1.00 0.00 C ATOM 609 CD GLU A 40 0.375 9.542 16.805 1.00 0.00 C ATOM 610 OE1 GLU A 40 0.156 10.652 16.278 1.00 0.00 O ATOM 611 OE2 GLU A 40 0.836 9.409 17.958 1.00 0.00 O ATOM 0 H GLU A 40 1.416 6.391 14.811 1.00 0.00 H new ATOM 0 HA GLU A 40 -1.181 7.031 13.648 1.00 0.00 H new ATOM 0 HB2 GLU A 40 1.054 8.977 14.237 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -0.676 9.259 14.248 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -0.919 7.917 16.290 1.00 0.00 H new ATOM 0 HG3 GLU A 40 0.787 7.514 16.259 1.00 0.00 H new ATOM 618 N GLY A 41 -0.465 7.121 11.280 1.00 0.00 N ATOM 619 CA GLY A 41 -0.105 7.291 9.885 1.00 0.00 C ATOM 620 C GLY A 41 0.618 6.084 9.321 1.00 0.00 C ATOM 621 O GLY A 41 0.321 5.636 8.213 1.00 0.00 O ATOM 0 H GLY A 41 -1.383 6.705 11.438 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -1.006 7.477 9.301 1.00 0.00 H new ATOM 0 HA3 GLY A 41 0.529 8.172 9.781 1.00 0.00 H new ATOM 625 N TRP A 42 1.569 5.557 10.083 1.00 0.00 N ATOM 626 CA TRP A 42 2.337 4.394 9.652 1.00 0.00 C ATOM 627 C TRP A 42 1.482 3.133 9.686 1.00 0.00 C ATOM 628 O TRP A 42 1.190 2.599 10.757 1.00 0.00 O ATOM 629 CB TRP A 42 3.570 4.214 10.539 1.00 0.00 C ATOM 630 CG TRP A 42 4.467 5.414 10.559 1.00 0.00 C ATOM 631 CD1 TRP A 42 4.267 6.576 11.249 1.00 0.00 C ATOM 632 CD2 TRP A 42 5.705 5.570 9.857 1.00 0.00 C ATOM 633 NE1 TRP A 42 5.306 7.445 11.017 1.00 0.00 N ATOM 634 CE2 TRP A 42 6.202 6.851 10.168 1.00 0.00 C ATOM 635 CE3 TRP A 42 6.444 4.752 8.998 1.00 0.00 C ATOM 636 CZ2 TRP A 42 7.401 7.331 9.648 1.00 0.00 C ATOM 637 CZ3 TRP A 42 7.634 5.229 8.482 1.00 0.00 C ATOM 638 CH2 TRP A 42 8.103 6.508 8.809 1.00 0.00 C ATOM 0 H TRP A 42 1.827 5.916 11.002 1.00 0.00 H new ATOM 0 HA TRP A 42 2.659 4.563 8.625 1.00 0.00 H new ATOM 0 HB2 TRP A 42 3.248 3.993 11.557 1.00 0.00 H new ATOM 0 HB3 TRP A 42 4.137 3.351 10.190 1.00 0.00 H new ATOM 0 HD1 TRP A 42 3.417 6.781 11.883 1.00 0.00 H new ATOM 0 HE1 TRP A 42 5.396 8.381 11.413 1.00 0.00 H new ATOM 0 HE3 TRP A 42 6.091 3.764 8.742 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 7.764 8.317 9.898 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 8.212 4.606 7.816 1.00 0.00 H new ATOM 0 HH2 TRP A 42 9.037 6.852 8.391 1.00 0.00 H new ATOM 649 N TRP A 43 1.083 2.661 8.511 1.00 0.00 N ATOM 650 CA TRP A 43 0.260 1.461 8.408 1.00 0.00 C ATOM 651 C TRP A 43 1.127 0.222 8.213 1.00 0.00 C ATOM 652 O TRP A 43 2.323 0.326 7.941 1.00 0.00 O ATOM 653 CB TRP A 43 -0.730 1.594 7.250 1.00 0.00 C ATOM 654 CG TRP A 43 -1.843 2.558 7.527 1.00 0.00 C ATOM 655 CD1 TRP A 43 -1.951 3.399 8.598 1.00 0.00 C ATOM 656 CD2 TRP A 43 -3.006 2.779 6.722 1.00 0.00 C ATOM 657 NE1 TRP A 43 -3.111 4.130 8.507 1.00 0.00 N ATOM 658 CE2 TRP A 43 -3.776 3.769 7.365 1.00 0.00 C ATOM 659 CE3 TRP A 43 -3.471 2.240 5.520 1.00 0.00 C ATOM 660 CZ2 TRP A 43 -4.984 4.226 6.845 1.00 0.00 C ATOM 661 CZ3 TRP A 43 -4.670 2.694 5.006 1.00 0.00 C ATOM 662 CH2 TRP A 43 -5.415 3.680 5.667 1.00 0.00 C ATOM 0 H TRP A 43 1.316 3.091 7.616 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.295 1.350 9.339 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -0.193 1.917 6.358 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -1.154 0.614 7.030 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -1.231 3.478 9.399 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -3.426 4.828 9.181 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -2.903 1.482 5.002 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -5.560 4.985 7.354 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -5.040 2.282 4.079 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -6.348 4.015 5.238 1.00 0.00 H new ATOM 673 N PHE A 44 0.516 -0.950 8.353 1.00 0.00 N ATOM 674 CA PHE A 44 1.234 -2.210 8.192 1.00 0.00 C ATOM 675 C PHE A 44 0.468 -3.158 7.275 1.00 0.00 C ATOM 676 O PHE A 44 -0.663 -3.545 7.568 1.00 0.00 O ATOM 677 CB PHE A 44 1.459 -2.870 9.554 1.00 0.00 C ATOM 678 CG PHE A 44 2.346 -4.080 9.494 1.00 0.00 C ATOM 679 CD1 PHE A 44 3.722 -3.944 9.408 1.00 0.00 C ATOM 680 CD2 PHE A 44 1.804 -5.355 9.522 1.00 0.00 C ATOM 681 CE1 PHE A 44 4.542 -5.055 9.353 1.00 0.00 C ATOM 682 CE2 PHE A 44 2.618 -6.470 9.468 1.00 0.00 C ATOM 683 CZ PHE A 44 3.988 -6.321 9.382 1.00 0.00 C ATOM 0 H PHE A 44 -0.474 -1.054 8.577 1.00 0.00 H new ATOM 0 HA PHE A 44 2.200 -1.994 7.737 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.899 -2.140 10.234 1.00 0.00 H new ATOM 0 HB3 PHE A 44 0.495 -3.157 9.974 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.160 -2.957 9.384 1.00 0.00 H new ATOM 0 HD2 PHE A 44 0.733 -5.479 9.587 1.00 0.00 H new ATOM 0 HE1 PHE A 44 5.613 -4.934 9.288 1.00 0.00 H new ATOM 0 HE2 PHE A 44 2.183 -7.458 9.493 1.00 0.00 H new ATOM 0 HZ PHE A 44 4.625 -7.192 9.337 1.00 0.00 H new ATOM 693 N GLY A 45 1.093 -3.530 6.162 1.00 0.00 N ATOM 694 CA GLY A 45 0.456 -4.429 5.218 1.00 0.00 C ATOM 695 C GLY A 45 1.424 -4.959 4.179 1.00 0.00 C ATOM 696 O GLY A 45 2.608 -4.624 4.195 1.00 0.00 O ATOM 0 H GLY A 45 2.030 -3.225 5.897 1.00 0.00 H new ATOM 0 HA2 GLY A 45 0.014 -5.266 5.759 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -0.360 -3.907 4.718 1.00 0.00 H new ATOM 700 N SER A 46 0.920 -5.790 3.272 1.00 0.00 N ATOM 701 CA SER A 46 1.750 -6.372 2.224 1.00 0.00 C ATOM 702 C SER A 46 1.352 -5.831 0.854 1.00 0.00 C ATOM 703 O SER A 46 0.239 -6.064 0.380 1.00 0.00 O ATOM 704 CB SER A 46 1.630 -7.898 2.237 1.00 0.00 C ATOM 705 OG SER A 46 2.468 -8.483 1.255 1.00 0.00 O ATOM 0 H SER A 46 -0.059 -6.075 3.242 1.00 0.00 H new ATOM 0 HA SER A 46 2.786 -6.095 2.419 1.00 0.00 H new ATOM 0 HB2 SER A 46 1.898 -8.279 3.222 1.00 0.00 H new ATOM 0 HB3 SER A 46 0.595 -8.186 2.055 1.00 0.00 H new ATOM 0 HG SER A 46 2.375 -9.458 1.284 1.00 0.00 H new ATOM 711 N LEU A 47 2.270 -5.108 0.221 1.00 0.00 N ATOM 712 CA LEU A 47 2.017 -4.533 -1.095 1.00 0.00 C ATOM 713 C LEU A 47 1.868 -5.626 -2.148 1.00 0.00 C ATOM 714 O LEU A 47 0.761 -5.927 -2.593 1.00 0.00 O ATOM 715 CB LEU A 47 3.152 -3.584 -1.485 1.00 0.00 C ATOM 716 CG LEU A 47 3.275 -3.263 -2.975 1.00 0.00 C ATOM 717 CD1 LEU A 47 1.914 -2.923 -3.563 1.00 0.00 C ATOM 718 CD2 LEU A 47 4.254 -2.118 -3.194 1.00 0.00 C ATOM 0 H LEU A 47 3.196 -4.906 0.598 1.00 0.00 H new ATOM 0 HA LEU A 47 1.083 -3.973 -1.046 1.00 0.00 H new ATOM 0 HB2 LEU A 47 3.020 -2.648 -0.942 1.00 0.00 H new ATOM 0 HB3 LEU A 47 4.094 -4.018 -1.148 1.00 0.00 H new ATOM 0 HG LEU A 47 3.658 -4.146 -3.487 1.00 0.00 H new ATOM 0 HD11 LEU A 47 2.022 -2.698 -4.624 1.00 0.00 H new ATOM 0 HD12 LEU A 47 1.242 -3.772 -3.439 1.00 0.00 H new ATOM 0 HD13 LEU A 47 1.502 -2.055 -3.048 1.00 0.00 H new ATOM 0 HD21 LEU A 47 4.330 -1.903 -4.260 1.00 0.00 H new ATOM 0 HD22 LEU A 47 3.900 -1.231 -2.669 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.235 -2.399 -2.810 1.00 0.00 H new ATOM 730 N ASN A 48 2.991 -6.220 -2.540 1.00 0.00 N ATOM 731 CA ASN A 48 2.985 -7.282 -3.539 1.00 0.00 C ATOM 732 C ASN A 48 3.620 -8.554 -2.985 1.00 0.00 C ATOM 733 O ASN A 48 4.427 -9.199 -3.653 1.00 0.00 O ATOM 734 CB ASN A 48 3.732 -6.832 -4.797 1.00 0.00 C ATOM 735 CG ASN A 48 2.819 -6.155 -5.800 1.00 0.00 C ATOM 736 OD1 ASN A 48 1.967 -6.798 -6.413 1.00 0.00 O ATOM 737 ND2 ASN A 48 2.994 -4.850 -5.973 1.00 0.00 N ATOM 0 H ASN A 48 3.916 -5.984 -2.181 1.00 0.00 H new ATOM 0 HA ASN A 48 1.948 -7.497 -3.797 1.00 0.00 H new ATOM 0 HB2 ASN A 48 4.531 -6.146 -4.516 1.00 0.00 H new ATOM 0 HB3 ASN A 48 4.204 -7.696 -5.265 1.00 0.00 H new ATOM 0 HD21 ASN A 48 2.410 -4.340 -6.636 1.00 0.00 H new ATOM 0 HD22 ASN A 48 3.713 -4.357 -5.443 1.00 0.00 H new ATOM 744 N GLY A 49 3.249 -8.908 -1.759 1.00 0.00 N ATOM 745 CA GLY A 49 3.791 -10.101 -1.135 1.00 0.00 C ATOM 746 C GLY A 49 4.819 -9.782 -0.068 1.00 0.00 C ATOM 747 O GLY A 49 5.350 -10.682 0.583 1.00 0.00 O ATOM 0 H GLY A 49 2.583 -8.390 -1.186 1.00 0.00 H new ATOM 0 HA2 GLY A 49 2.978 -10.676 -0.692 1.00 0.00 H new ATOM 0 HA3 GLY A 49 4.248 -10.731 -1.898 1.00 0.00 H new ATOM 751 N LYS A 50 5.103 -8.496 0.111 1.00 0.00 N ATOM 752 CA LYS A 50 6.075 -8.059 1.106 1.00 0.00 C ATOM 753 C LYS A 50 5.416 -7.172 2.158 1.00 0.00 C ATOM 754 O LYS A 50 4.896 -6.101 1.844 1.00 0.00 O ATOM 755 CB LYS A 50 7.221 -7.302 0.431 1.00 0.00 C ATOM 756 CG LYS A 50 8.349 -8.203 -0.043 1.00 0.00 C ATOM 757 CD LYS A 50 9.674 -7.460 -0.089 1.00 0.00 C ATOM 758 CE LYS A 50 10.360 -7.461 1.269 1.00 0.00 C ATOM 759 NZ LYS A 50 11.563 -6.584 1.282 1.00 0.00 N ATOM 0 H LYS A 50 4.674 -7.738 -0.420 1.00 0.00 H new ATOM 0 HA LYS A 50 6.474 -8.944 1.601 1.00 0.00 H new ATOM 0 HB2 LYS A 50 6.827 -6.748 -0.421 1.00 0.00 H new ATOM 0 HB3 LYS A 50 7.622 -6.568 1.130 1.00 0.00 H new ATOM 0 HG2 LYS A 50 8.435 -9.061 0.623 1.00 0.00 H new ATOM 0 HG3 LYS A 50 8.114 -8.591 -1.034 1.00 0.00 H new ATOM 0 HD2 LYS A 50 10.327 -7.924 -0.828 1.00 0.00 H new ATOM 0 HD3 LYS A 50 9.506 -6.433 -0.412 1.00 0.00 H new ATOM 0 HE2 LYS A 50 9.657 -7.125 2.031 1.00 0.00 H new ATOM 0 HE3 LYS A 50 10.650 -8.479 1.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 12.002 -6.611 2.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 12.245 -6.919 0.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 11.283 -5.608 1.059 1.00 0.00 H new ATOM 773 N LYS A 51 5.443 -7.623 3.407 1.00 0.00 N ATOM 774 CA LYS A 51 4.850 -6.870 4.506 1.00 0.00 C ATOM 775 C LYS A 51 5.853 -5.878 5.088 1.00 0.00 C ATOM 776 O LYS A 51 7.062 -6.090 5.018 1.00 0.00 O ATOM 777 CB LYS A 51 4.365 -7.823 5.601 1.00 0.00 C ATOM 778 CG LYS A 51 2.914 -8.243 5.443 1.00 0.00 C ATOM 779 CD LYS A 51 2.300 -8.638 6.775 1.00 0.00 C ATOM 780 CE LYS A 51 2.484 -10.122 7.056 1.00 0.00 C ATOM 781 NZ LYS A 51 2.265 -10.446 8.493 1.00 0.00 N ATOM 0 H LYS A 51 5.870 -8.507 3.684 1.00 0.00 H new ATOM 0 HA LYS A 51 3.999 -6.313 4.115 1.00 0.00 H new ATOM 0 HB2 LYS A 51 4.994 -8.713 5.601 1.00 0.00 H new ATOM 0 HB3 LYS A 51 4.492 -7.343 6.571 1.00 0.00 H new ATOM 0 HG2 LYS A 51 2.343 -7.424 5.007 1.00 0.00 H new ATOM 0 HG3 LYS A 51 2.850 -9.081 4.749 1.00 0.00 H new ATOM 0 HD2 LYS A 51 2.758 -8.056 7.575 1.00 0.00 H new ATOM 0 HD3 LYS A 51 1.237 -8.396 6.773 1.00 0.00 H new ATOM 0 HE2 LYS A 51 1.788 -10.696 6.444 1.00 0.00 H new ATOM 0 HE3 LYS A 51 3.490 -10.425 6.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 2.400 -11.466 8.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 2.945 -9.918 9.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 1.297 -10.181 8.765 1.00 0.00 H new ATOM 795 N GLY A 52 5.340 -4.795 5.664 1.00 0.00 N ATOM 796 CA GLY A 52 6.204 -3.787 6.250 1.00 0.00 C ATOM 797 C GLY A 52 5.437 -2.568 6.721 1.00 0.00 C ATOM 798 O GLY A 52 4.215 -2.502 6.582 1.00 0.00 O ATOM 0 H GLY A 52 4.342 -4.598 5.735 1.00 0.00 H new ATOM 0 HA2 GLY A 52 6.743 -4.221 7.092 1.00 0.00 H new ATOM 0 HA3 GLY A 52 6.950 -3.482 5.516 1.00 0.00 H new ATOM 802 N HIS A 53 6.154 -1.600 7.283 1.00 0.00 N ATOM 803 CA HIS A 53 5.532 -0.377 7.778 1.00 0.00 C ATOM 804 C HIS A 53 5.626 0.739 6.741 1.00 0.00 C ATOM 805 O HIS A 53 6.713 1.241 6.452 1.00 0.00 O ATOM 806 CB HIS A 53 6.195 0.066 9.082 1.00 0.00 C ATOM 807 CG HIS A 53 5.912 -0.844 10.237 1.00 0.00 C ATOM 808 ND1 HIS A 53 6.857 -1.689 10.779 1.00 0.00 N ATOM 809 CD2 HIS A 53 4.781 -1.038 10.955 1.00 0.00 C ATOM 810 CE1 HIS A 53 6.320 -2.364 11.779 1.00 0.00 C ATOM 811 NE2 HIS A 53 5.060 -1.987 11.907 1.00 0.00 N ATOM 0 H HIS A 53 7.166 -1.639 7.407 1.00 0.00 H new ATOM 0 HA HIS A 53 4.479 -0.586 7.967 1.00 0.00 H new ATOM 0 HB2 HIS A 53 7.273 0.123 8.931 1.00 0.00 H new ATOM 0 HB3 HIS A 53 5.854 1.071 9.330 1.00 0.00 H new ATOM 0 HD2 HIS A 53 3.835 -0.539 10.807 1.00 0.00 H new ATOM 0 HE1 HIS A 53 6.825 -3.099 12.388 1.00 0.00 H new ATOM 0 HE2 HIS A 53 4.402 -2.343 12.600 1.00 0.00 H new ATOM 820 N PHE A 54 4.482 1.121 6.184 1.00 0.00 N ATOM 821 CA PHE A 54 4.436 2.175 5.178 1.00 0.00 C ATOM 822 C PHE A 54 3.568 3.339 5.648 1.00 0.00 C ATOM 823 O PHE A 54 2.644 3.174 6.445 1.00 0.00 O ATOM 824 CB PHE A 54 3.898 1.625 3.855 1.00 0.00 C ATOM 825 CG PHE A 54 2.574 0.928 3.991 1.00 0.00 C ATOM 826 CD1 PHE A 54 1.402 1.656 4.117 1.00 0.00 C ATOM 827 CD2 PHE A 54 2.502 -0.456 3.992 1.00 0.00 C ATOM 828 CE1 PHE A 54 0.183 1.018 4.242 1.00 0.00 C ATOM 829 CE2 PHE A 54 1.285 -1.100 4.116 1.00 0.00 C ATOM 830 CZ PHE A 54 0.124 -0.362 4.242 1.00 0.00 C ATOM 0 H PHE A 54 3.574 0.716 6.412 1.00 0.00 H new ATOM 0 HA PHE A 54 5.452 2.540 5.025 1.00 0.00 H new ATOM 0 HB2 PHE A 54 3.797 2.445 3.144 1.00 0.00 H new ATOM 0 HB3 PHE A 54 4.625 0.929 3.437 1.00 0.00 H new ATOM 0 HD1 PHE A 54 1.442 2.735 4.118 1.00 0.00 H new ATOM 0 HD2 PHE A 54 3.407 -1.038 3.895 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -0.723 1.598 4.340 1.00 0.00 H new ATOM 0 HE2 PHE A 54 1.242 -2.179 4.114 1.00 0.00 H new ATOM 0 HZ PHE A 54 -0.828 -0.863 4.340 1.00 0.00 H new ATOM 840 N PRO A 55 3.872 4.544 5.145 1.00 0.00 N ATOM 841 CA PRO A 55 3.132 5.759 5.499 1.00 0.00 C ATOM 842 C PRO A 55 1.720 5.767 4.924 1.00 0.00 C ATOM 843 O PRO A 55 1.517 5.467 3.748 1.00 0.00 O ATOM 844 CB PRO A 55 3.970 6.879 4.875 1.00 0.00 C ATOM 845 CG PRO A 55 4.695 6.227 3.750 1.00 0.00 C ATOM 846 CD PRO A 55 4.961 4.814 4.191 1.00 0.00 C ATOM 0 HA PRO A 55 3.000 5.856 6.577 1.00 0.00 H new ATOM 0 HB2 PRO A 55 3.340 7.694 4.520 1.00 0.00 H new ATOM 0 HB3 PRO A 55 4.664 7.305 5.600 1.00 0.00 H new ATOM 0 HG2 PRO A 55 4.098 6.245 2.838 1.00 0.00 H new ATOM 0 HG3 PRO A 55 5.626 6.749 3.531 1.00 0.00 H new ATOM 0 HD2 PRO A 55 4.940 4.120 3.351 1.00 0.00 H new ATOM 0 HD3 PRO A 55 5.940 4.717 4.661 1.00 0.00 H new ATOM 854 N ALA A 56 0.747 6.111 5.761 1.00 0.00 N ATOM 855 CA ALA A 56 -0.646 6.160 5.335 1.00 0.00 C ATOM 856 C ALA A 56 -0.881 7.306 4.357 1.00 0.00 C ATOM 857 O ALA A 56 -1.552 7.138 3.339 1.00 0.00 O ATOM 858 CB ALA A 56 -1.563 6.297 6.541 1.00 0.00 C ATOM 0 H ALA A 56 0.898 6.360 6.739 1.00 0.00 H new ATOM 0 HA ALA A 56 -0.876 5.226 4.822 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -2.600 6.332 6.207 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -1.424 5.442 7.203 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -1.323 7.215 7.078 1.00 0.00 H new ATOM 864 N ALA A 57 -0.325 8.471 4.673 1.00 0.00 N ATOM 865 CA ALA A 57 -0.473 9.644 3.821 1.00 0.00 C ATOM 866 C ALA A 57 -0.085 9.329 2.380 1.00 0.00 C ATOM 867 O ALA A 57 -0.415 10.078 1.460 1.00 0.00 O ATOM 868 CB ALA A 57 0.366 10.795 4.356 1.00 0.00 C ATOM 0 H ALA A 57 0.232 8.627 5.513 1.00 0.00 H new ATOM 0 HA ALA A 57 -1.522 9.939 3.831 1.00 0.00 H new ATOM 0 HB1 ALA A 57 0.246 11.664 3.710 1.00 0.00 H new ATOM 0 HB2 ALA A 57 0.039 11.045 5.365 1.00 0.00 H new ATOM 0 HB3 ALA A 57 1.415 10.501 4.377 1.00 0.00 H new ATOM 874 N TYR A 58 0.619 8.219 2.192 1.00 0.00 N ATOM 875 CA TYR A 58 1.055 7.807 0.863 1.00 0.00 C ATOM 876 C TYR A 58 0.002 6.932 0.190 1.00 0.00 C ATOM 877 O TYR A 58 -0.175 6.978 -1.027 1.00 0.00 O ATOM 878 CB TYR A 58 2.382 7.050 0.951 1.00 0.00 C ATOM 879 CG TYR A 58 3.590 7.955 1.047 1.00 0.00 C ATOM 880 CD1 TYR A 58 3.668 8.939 2.024 1.00 0.00 C ATOM 881 CD2 TYR A 58 4.652 7.826 0.160 1.00 0.00 C ATOM 882 CE1 TYR A 58 4.769 9.768 2.116 1.00 0.00 C ATOM 883 CE2 TYR A 58 5.757 8.649 0.246 1.00 0.00 C ATOM 884 CZ TYR A 58 5.811 9.619 1.225 1.00 0.00 C ATOM 885 OH TYR A 58 6.910 10.443 1.312 1.00 0.00 O ATOM 0 H TYR A 58 0.900 7.588 2.943 1.00 0.00 H new ATOM 0 HA TYR A 58 1.194 8.704 0.260 1.00 0.00 H new ATOM 0 HB2 TYR A 58 2.360 6.394 1.821 1.00 0.00 H new ATOM 0 HB3 TYR A 58 2.485 6.412 0.074 1.00 0.00 H new ATOM 0 HD1 TYR A 58 2.854 9.058 2.724 1.00 0.00 H new ATOM 0 HD2 TYR A 58 4.612 7.069 -0.609 1.00 0.00 H new ATOM 0 HE1 TYR A 58 4.814 10.529 2.881 1.00 0.00 H new ATOM 0 HE2 TYR A 58 6.575 8.534 -0.450 1.00 0.00 H new ATOM 0 HH TYR A 58 7.553 10.206 0.612 1.00 0.00 H new ATOM 895 N VAL A 59 -0.697 6.135 0.993 1.00 0.00 N ATOM 896 CA VAL A 59 -1.735 5.251 0.478 1.00 0.00 C ATOM 897 C VAL A 59 -3.124 5.771 0.829 1.00 0.00 C ATOM 898 O VAL A 59 -3.276 6.621 1.706 1.00 0.00 O ATOM 899 CB VAL A 59 -1.579 3.821 1.030 1.00 0.00 C ATOM 900 CG1 VAL A 59 -0.206 3.264 0.689 1.00 0.00 C ATOM 901 CG2 VAL A 59 -1.813 3.803 2.533 1.00 0.00 C ATOM 0 H VAL A 59 -0.563 6.084 2.003 1.00 0.00 H new ATOM 0 HA VAL A 59 -1.622 5.228 -0.606 1.00 0.00 H new ATOM 0 HB VAL A 59 -2.329 3.184 0.561 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -0.114 2.253 1.087 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -0.082 3.240 -0.394 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.564 3.898 1.129 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -1.699 2.785 2.907 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.087 4.453 3.022 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -2.821 4.158 2.749 1.00 0.00 H new ATOM 911 N GLU A 60 -4.136 5.254 0.138 1.00 0.00 N ATOM 912 CA GLU A 60 -5.513 5.667 0.377 1.00 0.00 C ATOM 913 C GLU A 60 -6.431 4.455 0.506 1.00 0.00 C ATOM 914 O GLU A 60 -6.536 3.643 -0.413 1.00 0.00 O ATOM 915 CB GLU A 60 -6.002 6.572 -0.756 1.00 0.00 C ATOM 916 CG GLU A 60 -7.501 6.822 -0.732 1.00 0.00 C ATOM 917 CD GLU A 60 -7.890 8.102 -1.446 1.00 0.00 C ATOM 918 OE1 GLU A 60 -7.056 9.031 -1.493 1.00 0.00 O ATOM 919 OE2 GLU A 60 -9.027 8.175 -1.956 1.00 0.00 O ATOM 0 H GLU A 60 -4.027 4.549 -0.591 1.00 0.00 H new ATOM 0 HA GLU A 60 -5.540 6.223 1.314 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -5.482 7.528 -0.696 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -5.733 6.122 -1.711 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -8.014 5.980 -1.198 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -7.841 6.869 0.302 1.00 0.00 H new ATOM 926 N GLU A 61 -7.091 4.339 1.654 1.00 0.00 N ATOM 927 CA GLU A 61 -7.998 3.225 1.904 1.00 0.00 C ATOM 928 C GLU A 61 -9.018 3.090 0.777 1.00 0.00 C ATOM 929 O GLU A 61 -9.583 4.082 0.314 1.00 0.00 O ATOM 930 CB GLU A 61 -8.720 3.416 3.240 1.00 0.00 C ATOM 931 CG GLU A 61 -9.132 2.112 3.901 1.00 0.00 C ATOM 932 CD GLU A 61 -10.166 2.311 4.992 1.00 0.00 C ATOM 933 OE1 GLU A 61 -10.914 3.309 4.926 1.00 0.00 O ATOM 934 OE2 GLU A 61 -10.227 1.469 5.912 1.00 0.00 O ATOM 0 H GLU A 61 -7.015 5.002 2.425 1.00 0.00 H new ATOM 0 HA GLU A 61 -7.406 2.311 1.946 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -8.070 3.968 3.919 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -9.607 4.028 3.080 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -9.533 1.437 3.145 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -8.251 1.630 4.324 1.00 0.00 H new ATOM 941 N LEU A 62 -9.247 1.857 0.340 1.00 0.00 N ATOM 942 CA LEU A 62 -10.199 1.591 -0.734 1.00 0.00 C ATOM 943 C LEU A 62 -11.264 0.596 -0.283 1.00 0.00 C ATOM 944 O LEU A 62 -11.039 -0.235 0.597 1.00 0.00 O ATOM 945 CB LEU A 62 -9.469 1.052 -1.966 1.00 0.00 C ATOM 946 CG LEU A 62 -8.534 2.032 -2.674 1.00 0.00 C ATOM 947 CD1 LEU A 62 -7.671 1.304 -3.693 1.00 0.00 C ATOM 948 CD2 LEU A 62 -9.331 3.141 -3.343 1.00 0.00 C ATOM 0 H LEU A 62 -8.787 1.026 0.712 1.00 0.00 H new ATOM 0 HA LEU A 62 -10.691 2.529 -0.992 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -8.889 0.179 -1.667 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -10.214 0.709 -2.684 1.00 0.00 H new ATOM 0 HG LEU A 62 -7.879 2.482 -1.928 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -7.012 2.017 -4.187 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -7.072 0.546 -3.188 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -8.310 0.826 -4.435 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -8.649 3.829 -3.842 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -10.011 2.708 -4.077 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -9.905 3.681 -2.590 1.00 0.00 H new ATOM 960 N PRO A 63 -12.451 0.679 -0.902 1.00 0.00 N ATOM 961 CA PRO A 63 -13.574 -0.208 -0.583 1.00 0.00 C ATOM 962 C PRO A 63 -13.327 -1.642 -1.038 1.00 0.00 C ATOM 963 O PRO A 63 -12.313 -1.936 -1.671 1.00 0.00 O ATOM 964 CB PRO A 63 -14.742 0.406 -1.358 1.00 0.00 C ATOM 965 CG PRO A 63 -14.104 1.141 -2.487 1.00 0.00 C ATOM 966 CD PRO A 63 -12.789 1.646 -1.960 1.00 0.00 C ATOM 0 HA PRO A 63 -13.747 -0.277 0.491 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -15.424 -0.363 -1.721 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -15.326 1.077 -0.728 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -13.955 0.486 -3.345 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -14.733 1.966 -2.821 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -12.027 1.672 -2.739 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -12.876 2.659 -1.566 1.00 0.00 H new