USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 488 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 46 THR OG1 : rot -90:sc= 2.34 USER MOD Set 1.2: A 51 THR OG1 : rot -98:sc= 1.25 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 34:sc= 0.335 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 44:sc= 0.261 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.172 USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.249 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 MET CE :methyl -154:sc= -3.98 (180deg=-6.88!) USER MOD Single : A 38 SER OG : rot -78:sc= 0.0826 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc=-0.00115 X(o=-0.0012,f=-0.0012) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 72:sc= 0.937 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 SER OG : rot -150:sc= 1.18 USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 GLN : amide:sc= -2.32 X(o=-2.3,f=-2.4) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -21.120 -13.480 -13.047 1.00 0.00 N ATOM 2 CA GLY A 1 -19.869 -13.450 -12.313 1.00 0.00 C ATOM 3 C GLY A 1 -19.956 -12.609 -11.054 1.00 0.00 C ATOM 4 O GLY A 1 -20.009 -11.381 -11.122 1.00 0.00 O ATOM 0 H1 GLY A 1 -21.009 -14.067 -13.898 1.00 0.00 H new ATOM 0 H2 GLY A 1 -21.867 -13.881 -12.444 1.00 0.00 H new ATOM 0 H3 GLY A 1 -21.383 -12.513 -13.325 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -19.582 -14.468 -12.048 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -19.083 -13.055 -12.957 1.00 0.00 H new ATOM 8 N SER A 2 -19.971 -13.272 -9.902 1.00 0.00 N ATOM 9 CA SER A 2 -20.058 -12.577 -8.622 1.00 0.00 C ATOM 10 C SER A 2 -18.870 -11.639 -8.432 1.00 0.00 C ATOM 11 O SER A 2 -17.716 -12.064 -8.477 1.00 0.00 O ATOM 12 CB SER A 2 -20.115 -13.586 -7.474 1.00 0.00 C ATOM 13 OG SER A 2 -18.916 -14.337 -7.395 1.00 0.00 O ATOM 0 H SER A 2 -19.924 -14.288 -9.828 1.00 0.00 H new ATOM 0 HA SER A 2 -20.972 -11.983 -8.620 1.00 0.00 H new ATOM 0 HB2 SER A 2 -20.282 -13.062 -6.533 1.00 0.00 H new ATOM 0 HB3 SER A 2 -20.960 -14.259 -7.619 1.00 0.00 H new ATOM 0 HG SER A 2 -18.159 -13.773 -7.658 1.00 0.00 H new ATOM 19 N SER A 3 -19.163 -10.360 -8.218 1.00 0.00 N ATOM 20 CA SER A 3 -18.120 -9.360 -8.024 1.00 0.00 C ATOM 21 C SER A 3 -18.230 -8.721 -6.643 1.00 0.00 C ATOM 22 O SER A 3 -19.324 -8.577 -6.099 1.00 0.00 O ATOM 23 CB SER A 3 -18.211 -8.282 -9.106 1.00 0.00 C ATOM 24 OG SER A 3 -17.527 -8.680 -10.281 1.00 0.00 O ATOM 0 H SER A 3 -20.113 -9.992 -8.175 1.00 0.00 H new ATOM 0 HA SER A 3 -17.154 -9.859 -8.098 1.00 0.00 H new ATOM 0 HB2 SER A 3 -19.257 -8.084 -9.340 1.00 0.00 H new ATOM 0 HB3 SER A 3 -17.786 -7.350 -8.732 1.00 0.00 H new ATOM 0 HG SER A 3 -17.601 -7.975 -10.958 1.00 0.00 H new ATOM 30 N GLY A 4 -17.087 -8.339 -6.081 1.00 0.00 N ATOM 31 CA GLY A 4 -17.076 -7.721 -4.769 1.00 0.00 C ATOM 32 C GLY A 4 -15.805 -6.938 -4.508 1.00 0.00 C ATOM 33 O GLY A 4 -14.906 -7.414 -3.814 1.00 0.00 O ATOM 0 H GLY A 4 -16.169 -8.447 -6.512 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -17.934 -7.056 -4.677 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -17.187 -8.492 -4.007 1.00 0.00 H new ATOM 37 N SER A 5 -15.728 -5.734 -5.066 1.00 0.00 N ATOM 38 CA SER A 5 -14.554 -4.885 -4.894 1.00 0.00 C ATOM 39 C SER A 5 -14.251 -4.670 -3.414 1.00 0.00 C ATOM 40 O SER A 5 -14.895 -3.858 -2.749 1.00 0.00 O ATOM 41 CB SER A 5 -14.769 -3.536 -5.584 1.00 0.00 C ATOM 42 OG SER A 5 -14.580 -3.644 -6.984 1.00 0.00 O ATOM 0 H SER A 5 -16.464 -5.324 -5.641 1.00 0.00 H new ATOM 0 HA SER A 5 -13.702 -5.388 -5.352 1.00 0.00 H new ATOM 0 HB2 SER A 5 -15.776 -3.174 -5.377 1.00 0.00 H new ATOM 0 HB3 SER A 5 -14.076 -2.801 -5.176 1.00 0.00 H new ATOM 0 HG SER A 5 -14.725 -2.770 -7.402 1.00 0.00 H new ATOM 48 N SER A 6 -13.266 -5.403 -2.906 1.00 0.00 N ATOM 49 CA SER A 6 -12.879 -5.297 -1.504 1.00 0.00 C ATOM 50 C SER A 6 -11.465 -4.739 -1.372 1.00 0.00 C ATOM 51 O SER A 6 -10.497 -5.361 -1.806 1.00 0.00 O ATOM 52 CB SER A 6 -12.966 -6.664 -0.823 1.00 0.00 C ATOM 53 OG SER A 6 -12.236 -7.641 -1.547 1.00 0.00 O ATOM 0 H SER A 6 -12.721 -6.077 -3.444 1.00 0.00 H new ATOM 0 HA SER A 6 -13.569 -4.611 -1.013 1.00 0.00 H new ATOM 0 HB2 SER A 6 -12.577 -6.593 0.193 1.00 0.00 H new ATOM 0 HB3 SER A 6 -14.009 -6.969 -0.744 1.00 0.00 H new ATOM 0 HG SER A 6 -11.373 -7.267 -1.822 1.00 0.00 H new ATOM 59 N GLY A 7 -11.355 -3.559 -0.768 1.00 0.00 N ATOM 60 CA GLY A 7 -10.057 -2.936 -0.589 1.00 0.00 C ATOM 61 C GLY A 7 -10.004 -2.049 0.640 1.00 0.00 C ATOM 62 O GLY A 7 -10.849 -1.171 0.819 1.00 0.00 O ATOM 0 H GLY A 7 -12.142 -3.024 -0.400 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.294 -3.710 -0.508 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.817 -2.343 -1.472 1.00 0.00 H new ATOM 66 N LYS A 8 -9.010 -2.279 1.491 1.00 0.00 N ATOM 67 CA LYS A 8 -8.849 -1.496 2.710 1.00 0.00 C ATOM 68 C LYS A 8 -8.037 -0.233 2.442 1.00 0.00 C ATOM 69 O LYS A 8 -7.186 -0.207 1.552 1.00 0.00 O ATOM 70 CB LYS A 8 -8.166 -2.334 3.793 1.00 0.00 C ATOM 71 CG LYS A 8 -9.091 -3.336 4.461 1.00 0.00 C ATOM 72 CD LYS A 8 -8.322 -4.302 5.346 1.00 0.00 C ATOM 73 CE LYS A 8 -9.260 -5.183 6.157 1.00 0.00 C ATOM 74 NZ LYS A 8 -9.924 -6.213 5.311 1.00 0.00 N ATOM 0 H LYS A 8 -8.303 -3.002 1.359 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.840 -1.203 3.057 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -7.325 -2.868 3.351 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -7.757 -1.667 4.552 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -9.833 -2.806 5.058 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -9.635 -3.894 3.699 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -7.677 -4.927 4.729 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -7.674 -3.742 6.020 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -8.700 -5.673 6.953 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -10.018 -4.563 6.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -10.555 -6.793 5.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -10.479 -5.745 4.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -9.202 -6.821 4.874 1.00 0.00 H new ATOM 88 N VAL A 9 -8.303 0.812 3.218 1.00 0.00 N ATOM 89 CA VAL A 9 -7.595 2.078 3.066 1.00 0.00 C ATOM 90 C VAL A 9 -6.649 2.322 4.236 1.00 0.00 C ATOM 91 O VAL A 9 -7.082 2.460 5.380 1.00 0.00 O ATOM 92 CB VAL A 9 -8.576 3.260 2.958 1.00 0.00 C ATOM 93 CG1 VAL A 9 -7.819 4.576 2.859 1.00 0.00 C ATOM 94 CG2 VAL A 9 -9.501 3.077 1.764 1.00 0.00 C ATOM 0 H VAL A 9 -9.004 0.807 3.959 1.00 0.00 H new ATOM 0 HA VAL A 9 -7.018 2.009 2.144 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.186 3.287 3.861 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -8.529 5.399 2.783 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -7.203 4.709 3.748 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -7.182 4.564 1.974 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.188 3.921 1.703 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.909 3.024 0.850 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -10.070 2.155 1.882 1.00 0.00 H new ATOM 104 N PHE A 10 -5.354 2.376 3.942 1.00 0.00 N ATOM 105 CA PHE A 10 -4.345 2.604 4.970 1.00 0.00 C ATOM 106 C PHE A 10 -3.631 3.934 4.746 1.00 0.00 C ATOM 107 O PHE A 10 -3.394 4.339 3.608 1.00 0.00 O ATOM 108 CB PHE A 10 -3.328 1.461 4.977 1.00 0.00 C ATOM 109 CG PHE A 10 -3.855 0.193 5.585 1.00 0.00 C ATOM 110 CD1 PHE A 10 -4.749 -0.605 4.889 1.00 0.00 C ATOM 111 CD2 PHE A 10 -3.457 -0.201 6.852 1.00 0.00 C ATOM 112 CE1 PHE A 10 -5.236 -1.772 5.447 1.00 0.00 C ATOM 113 CE2 PHE A 10 -3.941 -1.368 7.415 1.00 0.00 C ATOM 114 CZ PHE A 10 -4.831 -2.155 6.711 1.00 0.00 C ATOM 0 H PHE A 10 -4.979 2.265 3.000 1.00 0.00 H new ATOM 0 HA PHE A 10 -4.848 2.640 5.936 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.013 1.260 3.953 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.442 1.777 5.527 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -5.069 -0.312 3.900 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.761 0.410 7.407 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.933 -2.385 4.895 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.623 -1.663 8.404 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.209 -3.068 7.147 1.00 0.00 H new ATOM 124 N ARG A 11 -3.293 4.608 5.840 1.00 0.00 N ATOM 125 CA ARG A 11 -2.609 5.893 5.764 1.00 0.00 C ATOM 126 C ARG A 11 -1.170 5.772 6.259 1.00 0.00 C ATOM 127 O ARG A 11 -0.896 5.079 7.238 1.00 0.00 O ATOM 128 CB ARG A 11 -3.356 6.942 6.589 1.00 0.00 C ATOM 129 CG ARG A 11 -2.885 8.365 6.336 1.00 0.00 C ATOM 130 CD ARG A 11 -3.767 9.379 7.047 1.00 0.00 C ATOM 131 NE ARG A 11 -3.811 10.657 6.341 1.00 0.00 N ATOM 132 CZ ARG A 11 -4.230 11.789 6.895 1.00 0.00 C ATOM 133 NH1 ARG A 11 -4.637 11.802 8.157 1.00 0.00 N ATOM 134 NH2 ARG A 11 -4.242 12.911 6.188 1.00 0.00 N ATOM 0 H ARG A 11 -3.482 4.286 6.789 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.592 6.206 4.720 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -4.421 6.876 6.366 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.237 6.712 7.648 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.855 8.475 6.677 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.889 8.566 5.265 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.777 8.980 7.138 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.395 9.537 8.059 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.503 10.681 5.369 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.629 10.941 8.704 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.958 12.673 8.580 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.929 12.905 5.217 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.564 13.779 6.615 1.00 0.00 H new ATOM 148 N ALA A 12 -0.256 6.452 5.574 1.00 0.00 N ATOM 149 CA ALA A 12 1.154 6.422 5.944 1.00 0.00 C ATOM 150 C ALA A 12 1.429 7.337 7.132 1.00 0.00 C ATOM 151 O ALA A 12 1.478 8.559 6.989 1.00 0.00 O ATOM 152 CB ALA A 12 2.019 6.820 4.757 1.00 0.00 C ATOM 0 H ALA A 12 -0.467 7.030 4.760 1.00 0.00 H new ATOM 0 HA ALA A 12 1.406 5.403 6.238 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.069 6.793 5.047 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.852 6.124 3.935 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.756 7.828 4.437 1.00 0.00 H new ATOM 158 N LEU A 13 1.607 6.739 8.305 1.00 0.00 N ATOM 159 CA LEU A 13 1.877 7.500 9.519 1.00 0.00 C ATOM 160 C LEU A 13 3.104 8.389 9.343 1.00 0.00 C ATOM 161 O LEU A 13 3.215 9.442 9.971 1.00 0.00 O ATOM 162 CB LEU A 13 2.084 6.554 10.703 1.00 0.00 C ATOM 163 CG LEU A 13 0.929 5.600 11.010 1.00 0.00 C ATOM 164 CD1 LEU A 13 1.402 4.454 11.890 1.00 0.00 C ATOM 165 CD2 LEU A 13 -0.218 6.348 11.676 1.00 0.00 C ATOM 0 H LEU A 13 1.569 5.729 8.441 1.00 0.00 H new ATOM 0 HA LEU A 13 1.015 8.137 9.718 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.979 5.961 10.516 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.279 7.154 11.592 1.00 0.00 H new ATOM 0 HG LEU A 13 0.568 5.183 10.070 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.566 3.786 12.098 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.189 3.902 11.376 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.790 4.852 12.828 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.031 5.654 11.887 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.130 6.793 12.608 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.575 7.133 11.010 1.00 0.00 H new ATOM 177 N TYR A 14 4.021 7.958 8.485 1.00 0.00 N ATOM 178 CA TYR A 14 5.241 8.715 8.226 1.00 0.00 C ATOM 179 C TYR A 14 5.878 8.287 6.907 1.00 0.00 C ATOM 180 O TYR A 14 5.654 7.175 6.427 1.00 0.00 O ATOM 181 CB TYR A 14 6.237 8.524 9.372 1.00 0.00 C ATOM 182 CG TYR A 14 5.579 8.278 10.711 1.00 0.00 C ATOM 183 CD1 TYR A 14 5.146 7.008 11.071 1.00 0.00 C ATOM 184 CD2 TYR A 14 5.390 9.316 11.615 1.00 0.00 C ATOM 185 CE1 TYR A 14 4.544 6.779 12.293 1.00 0.00 C ATOM 186 CE2 TYR A 14 4.791 9.095 12.840 1.00 0.00 C ATOM 187 CZ TYR A 14 4.369 7.825 13.174 1.00 0.00 C ATOM 188 OH TYR A 14 3.771 7.602 14.393 1.00 0.00 O ATOM 0 H TYR A 14 3.944 7.089 7.957 1.00 0.00 H new ATOM 0 HA TYR A 14 4.976 9.770 8.155 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.891 7.684 9.138 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.869 9.409 9.444 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.282 6.186 10.384 1.00 0.00 H new ATOM 0 HD2 TYR A 14 5.717 10.312 11.356 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.212 5.786 12.557 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.654 9.912 13.533 1.00 0.00 H new ATOM 0 HH TYR A 14 3.725 8.443 14.894 1.00 0.00 H new ATOM 198 N THR A 15 6.674 9.179 6.326 1.00 0.00 N ATOM 199 CA THR A 15 7.344 8.896 5.062 1.00 0.00 C ATOM 200 C THR A 15 8.176 7.622 5.154 1.00 0.00 C ATOM 201 O THR A 15 8.982 7.460 6.071 1.00 0.00 O ATOM 202 CB THR A 15 8.256 10.062 4.637 1.00 0.00 C ATOM 203 OG1 THR A 15 7.485 11.260 4.494 1.00 0.00 O ATOM 204 CG2 THR A 15 8.961 9.747 3.327 1.00 0.00 C ATOM 0 H THR A 15 6.871 10.103 6.710 1.00 0.00 H new ATOM 0 HA THR A 15 6.563 8.763 4.313 1.00 0.00 H new ATOM 0 HB THR A 15 9.010 10.206 5.411 1.00 0.00 H new ATOM 0 HG1 THR A 15 8.072 11.997 4.225 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.599 10.585 3.047 1.00 0.00 H new ATOM 0 HG22 THR A 15 9.570 8.851 3.448 1.00 0.00 H new ATOM 0 HG23 THR A 15 8.219 9.579 2.546 1.00 0.00 H new ATOM 212 N PHE A 16 7.976 6.720 4.199 1.00 0.00 N ATOM 213 CA PHE A 16 8.708 5.460 4.173 1.00 0.00 C ATOM 214 C PHE A 16 9.789 5.481 3.096 1.00 0.00 C ATOM 215 O PHE A 16 9.725 6.270 2.154 1.00 0.00 O ATOM 216 CB PHE A 16 7.749 4.293 3.925 1.00 0.00 C ATOM 217 CG PHE A 16 8.447 2.989 3.666 1.00 0.00 C ATOM 218 CD1 PHE A 16 9.275 2.428 4.625 1.00 0.00 C ATOM 219 CD2 PHE A 16 8.275 2.323 2.463 1.00 0.00 C ATOM 220 CE1 PHE A 16 9.918 1.227 4.390 1.00 0.00 C ATOM 221 CE2 PHE A 16 8.914 1.122 2.222 1.00 0.00 C ATOM 222 CZ PHE A 16 9.738 0.574 3.186 1.00 0.00 C ATOM 0 H PHE A 16 7.313 6.839 3.433 1.00 0.00 H new ATOM 0 HA PHE A 16 9.188 5.328 5.143 1.00 0.00 H new ATOM 0 HB2 PHE A 16 7.095 4.180 4.790 1.00 0.00 H new ATOM 0 HB3 PHE A 16 7.113 4.531 3.073 1.00 0.00 H new ATOM 0 HD1 PHE A 16 9.420 2.935 5.567 1.00 0.00 H new ATOM 0 HD2 PHE A 16 7.634 2.748 1.705 1.00 0.00 H new ATOM 0 HE1 PHE A 16 10.560 0.800 5.146 1.00 0.00 H new ATOM 0 HE2 PHE A 16 8.769 0.612 1.281 1.00 0.00 H new ATOM 0 HZ PHE A 16 10.241 -0.363 2.999 1.00 0.00 H new ATOM 232 N GLU A 17 10.782 4.610 3.245 1.00 0.00 N ATOM 233 CA GLU A 17 11.878 4.530 2.286 1.00 0.00 C ATOM 234 C GLU A 17 12.113 3.087 1.847 1.00 0.00 C ATOM 235 O GLU A 17 12.779 2.305 2.526 1.00 0.00 O ATOM 236 CB GLU A 17 13.159 5.104 2.894 1.00 0.00 C ATOM 237 CG GLU A 17 13.095 6.601 3.147 1.00 0.00 C ATOM 238 CD GLU A 17 14.164 7.076 4.111 1.00 0.00 C ATOM 239 OE1 GLU A 17 14.121 6.674 5.292 1.00 0.00 O ATOM 240 OE2 GLU A 17 15.045 7.851 3.683 1.00 0.00 O ATOM 0 H GLU A 17 10.850 3.950 4.020 1.00 0.00 H new ATOM 0 HA GLU A 17 11.604 5.118 1.410 1.00 0.00 H new ATOM 0 HB2 GLU A 17 13.365 4.594 3.835 1.00 0.00 H new ATOM 0 HB3 GLU A 17 13.994 4.892 2.227 1.00 0.00 H new ATOM 0 HG2 GLU A 17 13.203 7.131 2.200 1.00 0.00 H new ATOM 0 HG3 GLU A 17 12.113 6.857 3.545 1.00 0.00 H new ATOM 247 N PRO A 18 11.552 2.724 0.684 1.00 0.00 N ATOM 248 CA PRO A 18 11.686 1.375 0.127 1.00 0.00 C ATOM 249 C PRO A 18 13.103 1.083 -0.352 1.00 0.00 C ATOM 250 O PRO A 18 13.575 1.678 -1.322 1.00 0.00 O ATOM 251 CB PRO A 18 10.712 1.380 -1.054 1.00 0.00 C ATOM 252 CG PRO A 18 10.603 2.812 -1.449 1.00 0.00 C ATOM 253 CD PRO A 18 10.745 3.604 -0.178 1.00 0.00 C ATOM 0 HA PRO A 18 11.474 0.605 0.869 1.00 0.00 H new ATOM 0 HB2 PRO A 18 11.084 0.770 -1.877 1.00 0.00 H new ATOM 0 HB3 PRO A 18 9.742 0.973 -0.769 1.00 0.00 H new ATOM 0 HG2 PRO A 18 11.380 3.080 -2.165 1.00 0.00 H new ATOM 0 HG3 PRO A 18 9.645 3.013 -1.929 1.00 0.00 H new ATOM 0 HD2 PRO A 18 11.240 4.559 -0.353 1.00 0.00 H new ATOM 0 HD3 PRO A 18 9.775 3.825 0.268 1.00 0.00 H new ATOM 261 N ARG A 19 13.778 0.165 0.332 1.00 0.00 N ATOM 262 CA ARG A 19 15.143 -0.204 -0.025 1.00 0.00 C ATOM 263 C ARG A 19 15.163 -1.043 -1.299 1.00 0.00 C ATOM 264 O ARG A 19 16.137 -1.023 -2.053 1.00 0.00 O ATOM 265 CB ARG A 19 15.799 -0.978 1.119 1.00 0.00 C ATOM 266 CG ARG A 19 16.362 -0.087 2.214 1.00 0.00 C ATOM 267 CD ARG A 19 15.267 0.417 3.141 1.00 0.00 C ATOM 268 NE ARG A 19 14.581 -0.677 3.824 1.00 0.00 N ATOM 269 CZ ARG A 19 13.747 -0.500 4.842 1.00 0.00 C ATOM 270 NH1 ARG A 19 13.496 0.722 5.293 1.00 0.00 N ATOM 271 NH2 ARG A 19 13.162 -1.545 5.412 1.00 0.00 N ATOM 0 H ARG A 19 13.402 -0.337 1.136 1.00 0.00 H new ATOM 0 HA ARG A 19 15.706 0.712 -0.205 1.00 0.00 H new ATOM 0 HB2 ARG A 19 15.065 -1.656 1.555 1.00 0.00 H new ATOM 0 HB3 ARG A 19 16.602 -1.595 0.715 1.00 0.00 H new ATOM 0 HG2 ARG A 19 17.102 -0.642 2.791 1.00 0.00 H new ATOM 0 HG3 ARG A 19 16.879 0.761 1.765 1.00 0.00 H new ATOM 0 HD2 ARG A 19 15.700 1.091 3.880 1.00 0.00 H new ATOM 0 HD3 ARG A 19 14.544 0.996 2.567 1.00 0.00 H new ATOM 0 HE ARG A 19 14.752 -1.629 3.501 1.00 0.00 H new ATOM 0 HH11 ARG A 19 13.944 1.528 4.858 1.00 0.00 H new ATOM 0 HH12 ARG A 19 12.855 0.855 6.075 1.00 0.00 H new ATOM 0 HH21 ARG A 19 13.353 -2.486 5.068 1.00 0.00 H new ATOM 0 HH22 ARG A 19 12.522 -1.407 6.194 1.00 0.00 H new ATOM 285 N THR A 20 14.082 -1.780 -1.534 1.00 0.00 N ATOM 286 CA THR A 20 13.977 -2.627 -2.715 1.00 0.00 C ATOM 287 C THR A 20 13.056 -2.004 -3.758 1.00 0.00 C ATOM 288 O THR A 20 12.088 -1.315 -3.434 1.00 0.00 O ATOM 289 CB THR A 20 13.452 -4.030 -2.356 1.00 0.00 C ATOM 290 OG1 THR A 20 12.103 -3.942 -1.882 1.00 0.00 O ATOM 291 CG2 THR A 20 14.326 -4.679 -1.293 1.00 0.00 C ATOM 0 H THR A 20 13.267 -1.807 -0.922 1.00 0.00 H new ATOM 0 HA THR A 20 14.981 -2.718 -3.129 1.00 0.00 H new ATOM 0 HB THR A 20 13.482 -4.646 -3.255 1.00 0.00 H new ATOM 0 HG1 THR A 20 11.776 -4.838 -1.657 1.00 0.00 H new ATOM 0 HG21 THR A 20 13.936 -5.669 -1.056 1.00 0.00 H new ATOM 0 HG22 THR A 20 15.346 -4.771 -1.667 1.00 0.00 H new ATOM 0 HG23 THR A 20 14.323 -4.063 -0.394 1.00 0.00 H new ATOM 299 N PRO A 21 13.360 -2.251 -5.041 1.00 0.00 N ATOM 300 CA PRO A 21 12.570 -1.724 -6.157 1.00 0.00 C ATOM 301 C PRO A 21 11.196 -2.378 -6.255 1.00 0.00 C ATOM 302 O PRO A 21 10.367 -1.984 -7.076 1.00 0.00 O ATOM 303 CB PRO A 21 13.416 -2.070 -7.385 1.00 0.00 C ATOM 304 CG PRO A 21 14.226 -3.249 -6.967 1.00 0.00 C ATOM 305 CD PRO A 21 14.499 -3.064 -5.500 1.00 0.00 C ATOM 0 HA PRO A 21 12.370 -0.658 -6.047 1.00 0.00 H new ATOM 0 HB2 PRO A 21 12.788 -2.305 -8.245 1.00 0.00 H new ATOM 0 HB3 PRO A 21 14.053 -1.235 -7.675 1.00 0.00 H new ATOM 0 HG2 PRO A 21 13.686 -4.178 -7.149 1.00 0.00 H new ATOM 0 HG3 PRO A 21 15.156 -3.304 -7.533 1.00 0.00 H new ATOM 0 HD2 PRO A 21 14.548 -4.019 -4.977 1.00 0.00 H new ATOM 0 HD3 PRO A 21 15.449 -2.558 -5.329 1.00 0.00 H new ATOM 313 N ASP A 22 10.962 -3.379 -5.414 1.00 0.00 N ATOM 314 CA ASP A 22 9.687 -4.088 -5.405 1.00 0.00 C ATOM 315 C ASP A 22 8.720 -3.453 -4.411 1.00 0.00 C ATOM 316 O ASP A 22 7.534 -3.782 -4.388 1.00 0.00 O ATOM 317 CB ASP A 22 9.901 -5.562 -5.058 1.00 0.00 C ATOM 318 CG ASP A 22 10.381 -6.373 -6.245 1.00 0.00 C ATOM 319 OD1 ASP A 22 9.629 -6.473 -7.237 1.00 0.00 O ATOM 320 OD2 ASP A 22 11.508 -6.908 -6.183 1.00 0.00 O ATOM 0 H ASP A 22 11.638 -3.718 -4.730 1.00 0.00 H new ATOM 0 HA ASP A 22 9.253 -4.018 -6.402 1.00 0.00 H new ATOM 0 HB2 ASP A 22 10.629 -5.640 -4.250 1.00 0.00 H new ATOM 0 HB3 ASP A 22 8.967 -5.984 -4.687 1.00 0.00 H new ATOM 325 N GLU A 23 9.235 -2.543 -3.590 1.00 0.00 N ATOM 326 CA GLU A 23 8.416 -1.864 -2.593 1.00 0.00 C ATOM 327 C GLU A 23 7.823 -0.578 -3.160 1.00 0.00 C ATOM 328 O GLU A 23 8.127 -0.184 -4.287 1.00 0.00 O ATOM 329 CB GLU A 23 9.248 -1.549 -1.347 1.00 0.00 C ATOM 330 CG GLU A 23 9.411 -2.734 -0.409 1.00 0.00 C ATOM 331 CD GLU A 23 10.701 -2.674 0.386 1.00 0.00 C ATOM 332 OE1 GLU A 23 11.224 -1.558 0.587 1.00 0.00 O ATOM 333 OE2 GLU A 23 11.187 -3.745 0.807 1.00 0.00 O ATOM 0 H GLU A 23 10.215 -2.259 -3.596 1.00 0.00 H new ATOM 0 HA GLU A 23 7.598 -2.530 -2.317 1.00 0.00 H new ATOM 0 HB2 GLU A 23 10.234 -1.203 -1.657 1.00 0.00 H new ATOM 0 HB3 GLU A 23 8.778 -0.729 -0.804 1.00 0.00 H new ATOM 0 HG2 GLU A 23 8.566 -2.768 0.279 1.00 0.00 H new ATOM 0 HG3 GLU A 23 9.388 -3.657 -0.988 1.00 0.00 H new ATOM 340 N LEU A 24 6.974 0.073 -2.371 1.00 0.00 N ATOM 341 CA LEU A 24 6.336 1.315 -2.794 1.00 0.00 C ATOM 342 C LEU A 24 6.775 2.479 -1.912 1.00 0.00 C ATOM 343 O LEU A 24 6.829 2.358 -0.688 1.00 0.00 O ATOM 344 CB LEU A 24 4.814 1.171 -2.748 1.00 0.00 C ATOM 345 CG LEU A 24 4.010 2.405 -3.158 1.00 0.00 C ATOM 346 CD1 LEU A 24 4.219 2.713 -4.632 1.00 0.00 C ATOM 347 CD2 LEU A 24 2.532 2.203 -2.857 1.00 0.00 C ATOM 0 H LEU A 24 6.712 -0.239 -1.436 1.00 0.00 H new ATOM 0 HA LEU A 24 6.644 1.523 -3.819 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.528 0.344 -3.397 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.526 0.895 -1.734 1.00 0.00 H new ATOM 0 HG LEU A 24 4.365 3.256 -2.577 1.00 0.00 H new ATOM 0 HD11 LEU A 24 3.639 3.594 -4.905 1.00 0.00 H new ATOM 0 HD12 LEU A 24 5.276 2.902 -4.818 1.00 0.00 H new ATOM 0 HD13 LEU A 24 3.892 1.863 -5.231 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.975 3.091 -3.155 1.00 0.00 H new ATOM 0 HD22 LEU A 24 2.162 1.340 -3.411 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.398 2.033 -1.789 1.00 0.00 H new ATOM 359 N TYR A 25 7.085 3.607 -2.541 1.00 0.00 N ATOM 360 CA TYR A 25 7.519 4.794 -1.814 1.00 0.00 C ATOM 361 C TYR A 25 6.358 5.763 -1.609 1.00 0.00 C ATOM 362 O TYR A 25 5.661 6.124 -2.558 1.00 0.00 O ATOM 363 CB TYR A 25 8.653 5.492 -2.565 1.00 0.00 C ATOM 364 CG TYR A 25 8.842 6.939 -2.170 1.00 0.00 C ATOM 365 CD1 TYR A 25 8.151 7.954 -2.820 1.00 0.00 C ATOM 366 CD2 TYR A 25 9.711 7.292 -1.144 1.00 0.00 C ATOM 367 CE1 TYR A 25 8.320 9.277 -2.462 1.00 0.00 C ATOM 368 CE2 TYR A 25 9.886 8.612 -0.778 1.00 0.00 C ATOM 369 CZ TYR A 25 9.189 9.601 -1.440 1.00 0.00 C ATOM 370 OH TYR A 25 9.359 10.918 -1.080 1.00 0.00 O ATOM 0 H TYR A 25 7.044 3.724 -3.553 1.00 0.00 H new ATOM 0 HA TYR A 25 7.881 4.477 -0.836 1.00 0.00 H new ATOM 0 HB2 TYR A 25 9.582 4.951 -2.386 1.00 0.00 H new ATOM 0 HB3 TYR A 25 8.455 5.440 -3.635 1.00 0.00 H new ATOM 0 HD1 TYR A 25 7.469 7.704 -3.620 1.00 0.00 H new ATOM 0 HD2 TYR A 25 10.259 6.520 -0.624 1.00 0.00 H new ATOM 0 HE1 TYR A 25 7.775 10.053 -2.979 1.00 0.00 H new ATOM 0 HE2 TYR A 25 10.565 8.868 0.022 1.00 0.00 H new ATOM 0 HH TYR A 25 10.003 10.975 -0.344 1.00 0.00 H new ATOM 380 N PHE A 26 6.156 6.180 -0.364 1.00 0.00 N ATOM 381 CA PHE A 26 5.080 7.106 -0.033 1.00 0.00 C ATOM 382 C PHE A 26 5.531 8.108 1.026 1.00 0.00 C ATOM 383 O PHE A 26 6.528 7.892 1.715 1.00 0.00 O ATOM 384 CB PHE A 26 3.853 6.339 0.465 1.00 0.00 C ATOM 385 CG PHE A 26 4.183 5.257 1.453 1.00 0.00 C ATOM 386 CD1 PHE A 26 4.585 4.004 1.020 1.00 0.00 C ATOM 387 CD2 PHE A 26 4.091 5.492 2.816 1.00 0.00 C ATOM 388 CE1 PHE A 26 4.890 3.006 1.926 1.00 0.00 C ATOM 389 CE2 PHE A 26 4.395 4.498 3.726 1.00 0.00 C ATOM 390 CZ PHE A 26 4.794 3.253 3.281 1.00 0.00 C ATOM 0 H PHE A 26 6.724 5.891 0.433 1.00 0.00 H new ATOM 0 HA PHE A 26 4.815 7.654 -0.937 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.158 7.041 0.926 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.340 5.896 -0.389 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.661 3.805 -0.039 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.778 6.463 3.171 1.00 0.00 H new ATOM 0 HE1 PHE A 26 5.203 2.034 1.575 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.321 4.695 4.785 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.030 2.474 3.991 1.00 0.00 H new ATOM 400 N GLU A 27 4.791 9.206 1.147 1.00 0.00 N ATOM 401 CA GLU A 27 5.116 10.242 2.121 1.00 0.00 C ATOM 402 C GLU A 27 4.108 10.247 3.266 1.00 0.00 C ATOM 403 O GLU A 27 3.048 9.630 3.176 1.00 0.00 O ATOM 404 CB GLU A 27 5.146 11.615 1.446 1.00 0.00 C ATOM 405 CG GLU A 27 6.002 11.658 0.192 1.00 0.00 C ATOM 406 CD GLU A 27 5.237 11.247 -1.052 1.00 0.00 C ATOM 407 OE1 GLU A 27 4.285 11.963 -1.427 1.00 0.00 O ATOM 408 OE2 GLU A 27 5.591 10.209 -1.649 1.00 0.00 O ATOM 0 H GLU A 27 3.963 9.401 0.583 1.00 0.00 H new ATOM 0 HA GLU A 27 6.103 10.025 2.530 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.127 11.907 1.191 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.520 12.352 2.157 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.392 12.667 0.057 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.861 10.999 0.320 1.00 0.00 H new ATOM 415 N GLU A 28 4.449 10.949 4.343 1.00 0.00 N ATOM 416 CA GLU A 28 3.575 11.034 5.507 1.00 0.00 C ATOM 417 C GLU A 28 2.179 11.502 5.106 1.00 0.00 C ATOM 418 O GLU A 28 2.025 12.346 4.224 1.00 0.00 O ATOM 419 CB GLU A 28 4.165 11.987 6.548 1.00 0.00 C ATOM 420 CG GLU A 28 3.264 12.209 7.751 1.00 0.00 C ATOM 421 CD GLU A 28 3.479 13.563 8.399 1.00 0.00 C ATOM 422 OE1 GLU A 28 2.858 14.546 7.943 1.00 0.00 O ATOM 423 OE2 GLU A 28 4.269 13.640 9.363 1.00 0.00 O ATOM 0 H GLU A 28 5.323 11.466 4.433 1.00 0.00 H new ATOM 0 HA GLU A 28 3.495 10.038 5.942 1.00 0.00 H new ATOM 0 HB2 GLU A 28 5.122 11.591 6.889 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.368 12.948 6.075 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.223 12.120 7.442 1.00 0.00 H new ATOM 0 HG3 GLU A 28 3.446 11.425 8.486 1.00 0.00 H new ATOM 430 N GLY A 29 1.163 10.948 5.761 1.00 0.00 N ATOM 431 CA GLY A 29 -0.206 11.320 5.459 1.00 0.00 C ATOM 432 C GLY A 29 -0.570 11.066 4.009 1.00 0.00 C ATOM 433 O GLY A 29 -0.959 11.986 3.290 1.00 0.00 O ATOM 0 H GLY A 29 1.264 10.248 6.496 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.882 10.759 6.104 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.351 12.376 5.687 1.00 0.00 H new ATOM 437 N ASP A 30 -0.442 9.816 3.579 1.00 0.00 N ATOM 438 CA ASP A 30 -0.759 9.444 2.205 1.00 0.00 C ATOM 439 C ASP A 30 -1.694 8.238 2.171 1.00 0.00 C ATOM 440 O ASP A 30 -1.421 7.212 2.793 1.00 0.00 O ATOM 441 CB ASP A 30 0.522 9.134 1.429 1.00 0.00 C ATOM 442 CG ASP A 30 1.124 10.369 0.789 1.00 0.00 C ATOM 443 OD1 ASP A 30 0.361 11.305 0.472 1.00 0.00 O ATOM 444 OD2 ASP A 30 2.359 10.399 0.605 1.00 0.00 O ATOM 0 H ASP A 30 -0.121 9.043 4.162 1.00 0.00 H new ATOM 0 HA ASP A 30 -1.264 10.287 1.734 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.252 8.685 2.103 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.306 8.396 0.656 1.00 0.00 H new ATOM 449 N ILE A 31 -2.796 8.372 1.441 1.00 0.00 N ATOM 450 CA ILE A 31 -3.771 7.294 1.326 1.00 0.00 C ATOM 451 C ILE A 31 -3.203 6.122 0.532 1.00 0.00 C ATOM 452 O ILE A 31 -2.514 6.315 -0.470 1.00 0.00 O ATOM 453 CB ILE A 31 -5.068 7.777 0.651 1.00 0.00 C ATOM 454 CG1 ILE A 31 -5.591 9.036 1.344 1.00 0.00 C ATOM 455 CG2 ILE A 31 -6.119 6.677 0.675 1.00 0.00 C ATOM 456 CD1 ILE A 31 -6.013 8.806 2.778 1.00 0.00 C ATOM 0 H ILE A 31 -3.036 9.216 0.921 1.00 0.00 H new ATOM 0 HA ILE A 31 -4.000 6.966 2.340 1.00 0.00 H new ATOM 0 HB ILE A 31 -4.850 8.021 -0.389 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -4.816 9.802 1.320 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -6.440 9.424 0.782 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -7.030 7.034 0.194 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -5.744 5.804 0.140 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -6.337 6.404 1.708 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -6.373 9.742 3.206 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -6.810 8.063 2.808 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -5.161 8.447 3.355 1.00 0.00 H new ATOM 468 N ILE A 32 -3.499 4.909 0.985 1.00 0.00 N ATOM 469 CA ILE A 32 -3.021 3.706 0.315 1.00 0.00 C ATOM 470 C ILE A 32 -4.109 2.639 0.258 1.00 0.00 C ATOM 471 O ILE A 32 -4.972 2.570 1.134 1.00 0.00 O ATOM 472 CB ILE A 32 -1.782 3.123 1.020 1.00 0.00 C ATOM 473 CG1 ILE A 32 -0.723 4.210 1.220 1.00 0.00 C ATOM 474 CG2 ILE A 32 -1.213 1.962 0.219 1.00 0.00 C ATOM 475 CD1 ILE A 32 0.214 3.935 2.374 1.00 0.00 C ATOM 0 H ILE A 32 -4.068 4.733 1.813 1.00 0.00 H new ATOM 0 HA ILE A 32 -2.748 3.997 -0.699 1.00 0.00 H new ATOM 0 HB ILE A 32 -2.082 2.750 1.999 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.140 4.310 0.305 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -1.221 5.165 1.387 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.338 1.561 0.731 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -1.967 1.181 0.124 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.925 2.311 -0.773 1.00 0.00 H new ATOM 0 HD11 ILE A 32 0.937 4.746 2.456 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.359 3.864 3.299 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.740 2.996 2.200 1.00 0.00 H new ATOM 487 N TYR A 33 -4.060 1.807 -0.776 1.00 0.00 N ATOM 488 CA TYR A 33 -5.041 0.742 -0.947 1.00 0.00 C ATOM 489 C TYR A 33 -4.411 -0.625 -0.701 1.00 0.00 C ATOM 490 O TYR A 33 -3.580 -1.088 -1.484 1.00 0.00 O ATOM 491 CB TYR A 33 -5.641 0.794 -2.353 1.00 0.00 C ATOM 492 CG TYR A 33 -6.879 1.657 -2.452 1.00 0.00 C ATOM 493 CD1 TYR A 33 -6.780 3.029 -2.648 1.00 0.00 C ATOM 494 CD2 TYR A 33 -8.148 1.100 -2.351 1.00 0.00 C ATOM 495 CE1 TYR A 33 -7.908 3.821 -2.738 1.00 0.00 C ATOM 496 CE2 TYR A 33 -9.282 1.883 -2.441 1.00 0.00 C ATOM 497 CZ TYR A 33 -9.157 3.243 -2.634 1.00 0.00 C ATOM 498 OH TYR A 33 -10.283 4.029 -2.725 1.00 0.00 O ATOM 0 H TYR A 33 -3.351 1.849 -1.509 1.00 0.00 H new ATOM 0 HA TYR A 33 -5.834 0.893 -0.215 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -4.889 1.171 -3.046 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -5.888 -0.219 -2.671 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -5.804 3.484 -2.731 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -8.249 0.036 -2.199 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -7.813 4.886 -2.889 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -10.261 1.433 -2.361 1.00 0.00 H new ATOM 0 HH TYR A 33 -11.082 3.468 -2.633 1.00 0.00 H new ATOM 508 N ILE A 34 -4.813 -1.267 0.391 1.00 0.00 N ATOM 509 CA ILE A 34 -4.289 -2.582 0.739 1.00 0.00 C ATOM 510 C ILE A 34 -5.350 -3.662 0.556 1.00 0.00 C ATOM 511 O ILE A 34 -6.298 -3.756 1.337 1.00 0.00 O ATOM 512 CB ILE A 34 -3.781 -2.618 2.193 1.00 0.00 C ATOM 513 CG1 ILE A 34 -2.734 -1.526 2.417 1.00 0.00 C ATOM 514 CG2 ILE A 34 -3.204 -3.988 2.518 1.00 0.00 C ATOM 515 CD1 ILE A 34 -1.463 -1.735 1.624 1.00 0.00 C ATOM 0 H ILE A 34 -5.499 -0.898 1.049 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.454 -2.778 0.066 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.622 -2.431 2.861 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.165 -0.561 2.150 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.488 -1.482 3.478 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -2.849 -3.998 3.549 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.976 -4.747 2.393 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.373 -4.201 1.846 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.766 -0.923 1.832 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.009 -2.684 1.908 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.696 -1.749 0.559 1.00 0.00 H new ATOM 527 N THR A 35 -5.183 -4.478 -0.480 1.00 0.00 N ATOM 528 CA THR A 35 -6.125 -5.553 -0.766 1.00 0.00 C ATOM 529 C THR A 35 -5.516 -6.915 -0.454 1.00 0.00 C ATOM 530 O THR A 35 -6.217 -7.839 -0.039 1.00 0.00 O ATOM 531 CB THR A 35 -6.574 -5.529 -2.239 1.00 0.00 C ATOM 532 OG1 THR A 35 -5.482 -5.894 -3.090 1.00 0.00 O ATOM 533 CG2 THR A 35 -7.087 -4.150 -2.626 1.00 0.00 C ATOM 0 H THR A 35 -4.404 -4.415 -1.135 1.00 0.00 H new ATOM 0 HA THR A 35 -6.993 -5.391 -0.127 1.00 0.00 H new ATOM 0 HB THR A 35 -7.384 -6.248 -2.361 1.00 0.00 H new ATOM 0 HG1 THR A 35 -5.776 -5.878 -4.025 1.00 0.00 H new ATOM 0 HG21 THR A 35 -7.398 -4.158 -3.671 1.00 0.00 H new ATOM 0 HG22 THR A 35 -7.937 -3.888 -1.996 1.00 0.00 H new ATOM 0 HG23 THR A 35 -6.294 -3.415 -2.489 1.00 0.00 H new ATOM 541 N ASP A 36 -4.208 -7.033 -0.654 1.00 0.00 N ATOM 542 CA ASP A 36 -3.505 -8.283 -0.393 1.00 0.00 C ATOM 543 C ASP A 36 -2.736 -8.209 0.923 1.00 0.00 C ATOM 544 O ASP A 36 -1.810 -7.411 1.068 1.00 0.00 O ATOM 545 CB ASP A 36 -2.546 -8.604 -1.540 1.00 0.00 C ATOM 546 CG ASP A 36 -2.175 -10.073 -1.592 1.00 0.00 C ATOM 547 OD1 ASP A 36 -3.048 -10.917 -1.299 1.00 0.00 O ATOM 548 OD2 ASP A 36 -1.011 -10.379 -1.925 1.00 0.00 O ATOM 0 H ASP A 36 -3.613 -6.278 -0.996 1.00 0.00 H new ATOM 0 HA ASP A 36 -4.246 -9.078 -0.317 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -3.005 -8.315 -2.485 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -1.640 -8.007 -1.430 1.00 0.00 H new ATOM 553 N MET A 37 -3.127 -9.045 1.879 1.00 0.00 N ATOM 554 CA MET A 37 -2.474 -9.073 3.183 1.00 0.00 C ATOM 555 C MET A 37 -1.914 -10.461 3.480 1.00 0.00 C ATOM 556 O MET A 37 -2.090 -10.989 4.578 1.00 0.00 O ATOM 557 CB MET A 37 -3.458 -8.662 4.279 1.00 0.00 C ATOM 558 CG MET A 37 -3.796 -7.180 4.269 1.00 0.00 C ATOM 559 SD MET A 37 -5.290 -6.801 5.205 1.00 0.00 S ATOM 560 CE MET A 37 -5.246 -5.010 5.200 1.00 0.00 C ATOM 0 H MET A 37 -3.892 -9.712 1.776 1.00 0.00 H new ATOM 0 HA MET A 37 -1.647 -8.363 3.163 1.00 0.00 H new ATOM 0 HB2 MET A 37 -4.377 -9.237 4.164 1.00 0.00 H new ATOM 0 HB3 MET A 37 -3.037 -8.924 5.250 1.00 0.00 H new ATOM 0 HG2 MET A 37 -2.960 -6.618 4.684 1.00 0.00 H new ATOM 0 HG3 MET A 37 -3.923 -6.847 3.239 1.00 0.00 H new ATOM 0 HE1 MET A 37 -5.782 -4.630 6.070 1.00 0.00 H new ATOM 0 HE2 MET A 37 -4.211 -4.671 5.236 1.00 0.00 H new ATOM 0 HE3 MET A 37 -5.719 -4.637 4.291 1.00 0.00 H new ATOM 570 N SER A 38 -1.238 -11.045 2.496 1.00 0.00 N ATOM 571 CA SER A 38 -0.656 -12.373 2.651 1.00 0.00 C ATOM 572 C SER A 38 0.442 -12.364 3.710 1.00 0.00 C ATOM 573 O SER A 38 0.487 -13.233 4.581 1.00 0.00 O ATOM 574 CB SER A 38 -0.090 -12.864 1.317 1.00 0.00 C ATOM 575 OG SER A 38 0.485 -14.152 1.451 1.00 0.00 O ATOM 0 H SER A 38 -1.080 -10.619 1.583 1.00 0.00 H new ATOM 0 HA SER A 38 -1.444 -13.053 2.975 1.00 0.00 H new ATOM 0 HB2 SER A 38 -0.883 -12.892 0.570 1.00 0.00 H new ATOM 0 HB3 SER A 38 0.662 -12.162 0.957 1.00 0.00 H new ATOM 0 HG SER A 38 1.371 -14.073 1.862 1.00 0.00 H new ATOM 581 N ASP A 39 1.326 -11.375 3.629 1.00 0.00 N ATOM 582 CA ASP A 39 2.424 -11.251 4.580 1.00 0.00 C ATOM 583 C ASP A 39 2.245 -10.017 5.458 1.00 0.00 C ATOM 584 O ASP A 39 2.345 -8.884 4.985 1.00 0.00 O ATOM 585 CB ASP A 39 3.761 -11.177 3.841 1.00 0.00 C ATOM 586 CG ASP A 39 4.116 -12.481 3.155 1.00 0.00 C ATOM 587 OD1 ASP A 39 3.196 -13.285 2.897 1.00 0.00 O ATOM 588 OD2 ASP A 39 5.314 -12.699 2.876 1.00 0.00 O ATOM 0 H ASP A 39 1.303 -10.648 2.914 1.00 0.00 H new ATOM 0 HA ASP A 39 2.420 -12.134 5.220 1.00 0.00 H new ATOM 0 HB2 ASP A 39 3.719 -10.379 3.099 1.00 0.00 H new ATOM 0 HB3 ASP A 39 4.549 -10.915 4.547 1.00 0.00 H new ATOM 593 N THR A 40 1.978 -10.243 6.741 1.00 0.00 N ATOM 594 CA THR A 40 1.783 -9.150 7.685 1.00 0.00 C ATOM 595 C THR A 40 2.959 -8.181 7.656 1.00 0.00 C ATOM 596 O THR A 40 2.785 -6.974 7.814 1.00 0.00 O ATOM 597 CB THR A 40 1.600 -9.674 9.122 1.00 0.00 C ATOM 598 OG1 THR A 40 0.627 -10.725 9.140 1.00 0.00 O ATOM 599 CG2 THR A 40 1.162 -8.555 10.055 1.00 0.00 C ATOM 0 H THR A 40 1.892 -11.174 7.150 1.00 0.00 H new ATOM 0 HA THR A 40 0.877 -8.627 7.379 1.00 0.00 H new ATOM 0 HB THR A 40 2.558 -10.060 9.469 1.00 0.00 H new ATOM 0 HG1 THR A 40 0.518 -11.054 10.057 1.00 0.00 H new ATOM 0 HG21 THR A 40 1.039 -8.949 11.064 1.00 0.00 H new ATOM 0 HG22 THR A 40 1.918 -7.770 10.062 1.00 0.00 H new ATOM 0 HG23 THR A 40 0.214 -8.143 9.709 1.00 0.00 H new ATOM 607 N ASN A 41 4.158 -8.719 7.453 1.00 0.00 N ATOM 608 CA ASN A 41 5.364 -7.901 7.403 1.00 0.00 C ATOM 609 C ASN A 41 5.395 -7.054 6.134 1.00 0.00 C ATOM 610 O ASN A 41 5.740 -5.873 6.173 1.00 0.00 O ATOM 611 CB ASN A 41 6.610 -8.787 7.469 1.00 0.00 C ATOM 612 CG ASN A 41 6.605 -9.702 8.679 1.00 0.00 C ATOM 613 OD1 ASN A 41 6.895 -9.273 9.796 1.00 0.00 O ATOM 614 ND2 ASN A 41 6.276 -10.970 8.460 1.00 0.00 N ATOM 0 H ASN A 41 4.320 -9.717 7.321 1.00 0.00 H new ATOM 0 HA ASN A 41 5.356 -7.233 8.264 1.00 0.00 H new ATOM 0 HB2 ASN A 41 6.673 -9.388 6.562 1.00 0.00 H new ATOM 0 HB3 ASN A 41 7.499 -8.157 7.497 1.00 0.00 H new ATOM 0 HD21 ASN A 41 6.256 -11.633 9.235 1.00 0.00 H new ATOM 0 HD22 ASN A 41 6.043 -11.281 7.517 1.00 0.00 H new ATOM 621 N TRP A 42 5.032 -7.666 5.013 1.00 0.00 N ATOM 622 CA TRP A 42 5.017 -6.968 3.732 1.00 0.00 C ATOM 623 C TRP A 42 3.639 -7.047 3.085 1.00 0.00 C ATOM 624 O TRP A 42 3.149 -8.133 2.778 1.00 0.00 O ATOM 625 CB TRP A 42 6.070 -7.560 2.794 1.00 0.00 C ATOM 626 CG TRP A 42 7.455 -7.054 3.060 1.00 0.00 C ATOM 627 CD1 TRP A 42 8.537 -7.792 3.450 1.00 0.00 C ATOM 628 CD2 TRP A 42 7.907 -5.699 2.958 1.00 0.00 C ATOM 629 NE1 TRP A 42 9.633 -6.977 3.596 1.00 0.00 N ATOM 630 CE2 TRP A 42 9.274 -5.689 3.300 1.00 0.00 C ATOM 631 CE3 TRP A 42 7.291 -4.494 2.610 1.00 0.00 C ATOM 632 CZ2 TRP A 42 10.031 -4.520 3.304 1.00 0.00 C ATOM 633 CZ3 TRP A 42 8.044 -3.335 2.615 1.00 0.00 C ATOM 634 CH2 TRP A 42 9.402 -3.355 2.959 1.00 0.00 C ATOM 0 H TRP A 42 4.744 -8.643 4.964 1.00 0.00 H new ATOM 0 HA TRP A 42 5.252 -5.919 3.915 1.00 0.00 H new ATOM 0 HB2 TRP A 42 6.063 -8.646 2.891 1.00 0.00 H new ATOM 0 HB3 TRP A 42 5.799 -7.330 1.764 1.00 0.00 H new ATOM 0 HD1 TRP A 42 8.531 -8.859 3.619 1.00 0.00 H new ATOM 0 HE1 TRP A 42 10.564 -7.282 3.879 1.00 0.00 H new ATOM 0 HE3 TRP A 42 6.245 -4.469 2.342 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 11.078 -4.533 3.570 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 7.578 -2.398 2.349 1.00 0.00 H new ATOM 0 HH2 TRP A 42 9.963 -2.432 2.952 1.00 0.00 H new ATOM 645 N TRP A 43 3.020 -5.890 2.880 1.00 0.00 N ATOM 646 CA TRP A 43 1.697 -5.829 2.268 1.00 0.00 C ATOM 647 C TRP A 43 1.789 -5.374 0.816 1.00 0.00 C ATOM 648 O TRP A 43 2.798 -4.807 0.395 1.00 0.00 O ATOM 649 CB TRP A 43 0.791 -4.882 3.056 1.00 0.00 C ATOM 650 CG TRP A 43 0.246 -5.490 4.313 1.00 0.00 C ATOM 651 CD1 TRP A 43 0.221 -6.816 4.639 1.00 0.00 C ATOM 652 CD2 TRP A 43 -0.353 -4.794 5.412 1.00 0.00 C ATOM 653 NE1 TRP A 43 -0.358 -6.986 5.873 1.00 0.00 N ATOM 654 CE2 TRP A 43 -0.719 -5.761 6.368 1.00 0.00 C ATOM 655 CE3 TRP A 43 -0.616 -3.448 5.681 1.00 0.00 C ATOM 656 CZ2 TRP A 43 -1.332 -5.423 7.571 1.00 0.00 C ATOM 657 CZ3 TRP A 43 -1.225 -3.114 6.875 1.00 0.00 C ATOM 658 CH2 TRP A 43 -1.577 -4.098 7.809 1.00 0.00 C ATOM 0 H TRP A 43 3.412 -4.982 3.128 1.00 0.00 H new ATOM 0 HA TRP A 43 1.268 -6.831 2.288 1.00 0.00 H new ATOM 0 HB2 TRP A 43 1.351 -3.982 3.309 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -0.039 -4.573 2.421 1.00 0.00 H new ATOM 0 HD1 TRP A 43 0.601 -7.614 4.018 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -0.497 -7.880 6.344 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -0.348 -2.683 4.968 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -1.605 -6.180 8.291 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -1.433 -2.077 7.093 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -2.051 -3.805 8.734 1.00 0.00 H new ATOM 669 N LYS A 44 0.731 -5.624 0.054 1.00 0.00 N ATOM 670 CA LYS A 44 0.691 -5.239 -1.352 1.00 0.00 C ATOM 671 C LYS A 44 -0.468 -4.285 -1.622 1.00 0.00 C ATOM 672 O LYS A 44 -1.633 -4.677 -1.569 1.00 0.00 O ATOM 673 CB LYS A 44 0.562 -6.479 -2.239 1.00 0.00 C ATOM 674 CG LYS A 44 1.197 -6.316 -3.609 1.00 0.00 C ATOM 675 CD LYS A 44 1.490 -7.662 -4.251 1.00 0.00 C ATOM 676 CE LYS A 44 2.864 -8.181 -3.855 1.00 0.00 C ATOM 677 NZ LYS A 44 2.923 -9.668 -3.877 1.00 0.00 N ATOM 0 H LYS A 44 -0.112 -6.092 0.386 1.00 0.00 H new ATOM 0 HA LYS A 44 1.623 -4.726 -1.589 1.00 0.00 H new ATOM 0 HB2 LYS A 44 1.023 -7.327 -1.733 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -0.494 -6.718 -2.364 1.00 0.00 H new ATOM 0 HG2 LYS A 44 0.532 -5.741 -4.253 1.00 0.00 H new ATOM 0 HG3 LYS A 44 2.122 -5.747 -3.517 1.00 0.00 H new ATOM 0 HD2 LYS A 44 0.728 -8.382 -3.953 1.00 0.00 H new ATOM 0 HD3 LYS A 44 1.434 -7.569 -5.336 1.00 0.00 H new ATOM 0 HE2 LYS A 44 3.614 -7.778 -4.535 1.00 0.00 H new ATOM 0 HE3 LYS A 44 3.114 -7.822 -2.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 3.875 -9.982 -3.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 2.225 -10.053 -3.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 2.710 -10.010 -4.836 1.00 0.00 H new ATOM 691 N GLY A 45 -0.141 -3.030 -1.913 1.00 0.00 N ATOM 692 CA GLY A 45 -1.166 -2.040 -2.189 1.00 0.00 C ATOM 693 C GLY A 45 -0.719 -1.010 -3.207 1.00 0.00 C ATOM 694 O GLY A 45 0.430 -1.021 -3.650 1.00 0.00 O ATOM 0 H GLY A 45 0.816 -2.681 -1.963 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -2.062 -2.542 -2.554 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -1.438 -1.535 -1.262 1.00 0.00 H new ATOM 698 N THR A 46 -1.629 -0.116 -3.581 1.00 0.00 N ATOM 699 CA THR A 46 -1.323 0.924 -4.555 1.00 0.00 C ATOM 700 C THR A 46 -1.700 2.303 -4.024 1.00 0.00 C ATOM 701 O THR A 46 -2.829 2.522 -3.585 1.00 0.00 O ATOM 702 CB THR A 46 -2.059 0.681 -5.886 1.00 0.00 C ATOM 703 OG1 THR A 46 -1.342 -0.278 -6.673 1.00 0.00 O ATOM 704 CG2 THR A 46 -2.207 1.977 -6.668 1.00 0.00 C ATOM 0 H THR A 46 -2.584 -0.092 -3.224 1.00 0.00 H new ATOM 0 HA THR A 46 -0.248 0.886 -4.730 1.00 0.00 H new ATOM 0 HB THR A 46 -3.054 0.296 -5.661 1.00 0.00 H new ATOM 0 HG1 THR A 46 -0.690 0.185 -7.239 1.00 0.00 H new ATOM 0 HG21 THR A 46 -2.730 1.780 -7.604 1.00 0.00 H new ATOM 0 HG22 THR A 46 -2.777 2.695 -6.078 1.00 0.00 H new ATOM 0 HG23 THR A 46 -1.220 2.387 -6.883 1.00 0.00 H new ATOM 712 N SER A 47 -0.748 3.229 -4.068 1.00 0.00 N ATOM 713 CA SER A 47 -0.980 4.587 -3.588 1.00 0.00 C ATOM 714 C SER A 47 -0.907 5.588 -4.736 1.00 0.00 C ATOM 715 O SER A 47 -1.930 6.072 -5.220 1.00 0.00 O ATOM 716 CB SER A 47 0.044 4.952 -2.512 1.00 0.00 C ATOM 717 OG SER A 47 -0.152 6.277 -2.049 1.00 0.00 O ATOM 0 H SER A 47 0.191 3.064 -4.431 1.00 0.00 H new ATOM 0 HA SER A 47 -1.980 4.628 -3.156 1.00 0.00 H new ATOM 0 HB2 SER A 47 -0.038 4.256 -1.677 1.00 0.00 H new ATOM 0 HB3 SER A 47 1.052 4.850 -2.915 1.00 0.00 H new ATOM 0 HG SER A 47 -0.964 6.316 -1.502 1.00 0.00 H new ATOM 723 N LYS A 48 0.312 5.896 -5.168 1.00 0.00 N ATOM 724 CA LYS A 48 0.521 6.839 -6.260 1.00 0.00 C ATOM 725 C LYS A 48 0.768 6.105 -7.573 1.00 0.00 C ATOM 726 O LYS A 48 1.881 5.660 -7.848 1.00 0.00 O ATOM 727 CB LYS A 48 1.705 7.758 -5.947 1.00 0.00 C ATOM 728 CG LYS A 48 1.850 8.915 -6.921 1.00 0.00 C ATOM 729 CD LYS A 48 0.867 10.031 -6.611 1.00 0.00 C ATOM 730 CE LYS A 48 1.091 11.236 -7.512 1.00 0.00 C ATOM 731 NZ LYS A 48 -0.101 12.129 -7.550 1.00 0.00 N ATOM 0 H LYS A 48 1.170 5.506 -4.778 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.382 7.441 -6.365 1.00 0.00 H new ATOM 0 HB2 LYS A 48 1.589 8.155 -4.939 1.00 0.00 H new ATOM 0 HB3 LYS A 48 2.623 7.170 -5.955 1.00 0.00 H new ATOM 0 HG2 LYS A 48 2.868 9.303 -6.878 1.00 0.00 H new ATOM 0 HG3 LYS A 48 1.688 8.558 -7.938 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -0.152 9.665 -6.737 1.00 0.00 H new ATOM 0 HD3 LYS A 48 0.972 10.330 -5.568 1.00 0.00 H new ATOM 0 HE2 LYS A 48 1.955 11.798 -7.158 1.00 0.00 H new ATOM 0 HE3 LYS A 48 1.323 10.897 -8.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 0.091 12.938 -8.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -0.920 11.600 -7.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -0.307 12.473 -6.591 1.00 0.00 H new ATOM 745 N GLY A 49 -0.280 5.982 -8.383 1.00 0.00 N ATOM 746 CA GLY A 49 -0.155 5.302 -9.659 1.00 0.00 C ATOM 747 C GLY A 49 0.951 4.265 -9.658 1.00 0.00 C ATOM 748 O GLY A 49 1.723 4.171 -10.612 1.00 0.00 O ATOM 0 H GLY A 49 -1.212 6.341 -8.178 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -1.101 4.819 -9.904 1.00 0.00 H new ATOM 0 HA3 GLY A 49 0.040 6.036 -10.441 1.00 0.00 H new ATOM 752 N ARG A 50 1.028 3.487 -8.584 1.00 0.00 N ATOM 753 CA ARG A 50 2.050 2.454 -8.461 1.00 0.00 C ATOM 754 C ARG A 50 1.532 1.270 -7.649 1.00 0.00 C ATOM 755 O ARG A 50 0.520 1.375 -6.954 1.00 0.00 O ATOM 756 CB ARG A 50 3.307 3.025 -7.804 1.00 0.00 C ATOM 757 CG ARG A 50 4.137 3.898 -8.732 1.00 0.00 C ATOM 758 CD ARG A 50 5.325 4.510 -8.007 1.00 0.00 C ATOM 759 NE ARG A 50 5.709 5.798 -8.578 1.00 0.00 N ATOM 760 CZ ARG A 50 6.884 6.379 -8.357 1.00 0.00 C ATOM 761 NH1 ARG A 50 7.783 5.789 -7.583 1.00 0.00 N ATOM 762 NH2 ARG A 50 7.160 7.552 -8.913 1.00 0.00 N ATOM 0 H ARG A 50 0.395 3.552 -7.786 1.00 0.00 H new ATOM 0 HA ARG A 50 2.299 2.104 -9.463 1.00 0.00 H new ATOM 0 HB2 ARG A 50 3.017 3.610 -6.932 1.00 0.00 H new ATOM 0 HB3 ARG A 50 3.925 2.202 -7.444 1.00 0.00 H new ATOM 0 HG2 ARG A 50 4.491 3.303 -9.574 1.00 0.00 H new ATOM 0 HG3 ARG A 50 3.512 4.691 -9.143 1.00 0.00 H new ATOM 0 HD2 ARG A 50 5.079 4.639 -6.953 1.00 0.00 H new ATOM 0 HD3 ARG A 50 6.172 3.825 -8.055 1.00 0.00 H new ATOM 0 HE ARG A 50 5.039 6.278 -9.179 1.00 0.00 H new ATOM 0 HH11 ARG A 50 7.574 4.887 -7.155 1.00 0.00 H new ATOM 0 HH12 ARG A 50 8.684 6.237 -7.415 1.00 0.00 H new ATOM 0 HH21 ARG A 50 6.470 8.008 -9.510 1.00 0.00 H new ATOM 0 HH22 ARG A 50 8.062 7.997 -8.743 1.00 0.00 H new ATOM 776 N THR A 51 2.232 0.144 -7.741 1.00 0.00 N ATOM 777 CA THR A 51 1.843 -1.059 -7.017 1.00 0.00 C ATOM 778 C THR A 51 3.066 -1.842 -6.552 1.00 0.00 C ATOM 779 O THR A 51 3.751 -2.474 -7.354 1.00 0.00 O ATOM 780 CB THR A 51 0.960 -1.976 -7.884 1.00 0.00 C ATOM 781 OG1 THR A 51 -0.020 -1.198 -8.580 1.00 0.00 O ATOM 782 CG2 THR A 51 0.267 -3.027 -7.030 1.00 0.00 C ATOM 0 H THR A 51 3.072 0.040 -8.310 1.00 0.00 H new ATOM 0 HA THR A 51 1.272 -0.733 -6.148 1.00 0.00 H new ATOM 0 HB THR A 51 1.601 -2.482 -8.606 1.00 0.00 H new ATOM 0 HG1 THR A 51 -0.868 -1.225 -8.089 1.00 0.00 H new ATOM 0 HG21 THR A 51 -0.351 -3.662 -7.665 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.016 -3.637 -6.525 1.00 0.00 H new ATOM 0 HG23 THR A 51 -0.362 -2.536 -6.287 1.00 0.00 H new ATOM 790 N GLY A 52 3.334 -1.794 -5.251 1.00 0.00 N ATOM 791 CA GLY A 52 4.475 -2.504 -4.702 1.00 0.00 C ATOM 792 C GLY A 52 4.276 -2.886 -3.249 1.00 0.00 C ATOM 793 O GLY A 52 3.184 -2.727 -2.701 1.00 0.00 O ATOM 0 H GLY A 52 2.782 -1.276 -4.567 1.00 0.00 H new ATOM 0 HA2 GLY A 52 4.656 -3.404 -5.290 1.00 0.00 H new ATOM 0 HA3 GLY A 52 5.365 -1.881 -4.792 1.00 0.00 H new ATOM 797 N LEU A 53 5.332 -3.393 -2.622 1.00 0.00 N ATOM 798 CA LEU A 53 5.268 -3.801 -1.223 1.00 0.00 C ATOM 799 C LEU A 53 5.230 -2.585 -0.302 1.00 0.00 C ATOM 800 O LEU A 53 5.908 -1.587 -0.548 1.00 0.00 O ATOM 801 CB LEU A 53 6.468 -4.682 -0.873 1.00 0.00 C ATOM 802 CG LEU A 53 6.385 -6.140 -1.328 1.00 0.00 C ATOM 803 CD1 LEU A 53 7.550 -6.941 -0.767 1.00 0.00 C ATOM 804 CD2 LEU A 53 5.059 -6.756 -0.904 1.00 0.00 C ATOM 0 H LEU A 53 6.243 -3.531 -3.060 1.00 0.00 H new ATOM 0 HA LEU A 53 4.351 -4.372 -1.078 1.00 0.00 H new ATOM 0 HB2 LEU A 53 7.361 -4.236 -1.311 1.00 0.00 H new ATOM 0 HB3 LEU A 53 6.602 -4.667 0.209 1.00 0.00 H new ATOM 0 HG LEU A 53 6.444 -6.165 -2.416 1.00 0.00 H new ATOM 0 HD11 LEU A 53 7.474 -7.976 -1.101 1.00 0.00 H new ATOM 0 HD12 LEU A 53 8.489 -6.514 -1.119 1.00 0.00 H new ATOM 0 HD13 LEU A 53 7.523 -6.908 0.322 1.00 0.00 H new ATOM 0 HD21 LEU A 53 5.017 -7.793 -1.236 1.00 0.00 H new ATOM 0 HD22 LEU A 53 4.971 -6.719 0.182 1.00 0.00 H new ATOM 0 HD23 LEU A 53 4.238 -6.198 -1.354 1.00 0.00 H new ATOM 816 N ILE A 54 4.436 -2.678 0.759 1.00 0.00 N ATOM 817 CA ILE A 54 4.313 -1.587 1.718 1.00 0.00 C ATOM 818 C ILE A 54 4.497 -2.088 3.147 1.00 0.00 C ATOM 819 O ILE A 54 3.932 -3.104 3.552 1.00 0.00 O ATOM 820 CB ILE A 54 2.946 -0.888 1.603 1.00 0.00 C ATOM 821 CG1 ILE A 54 2.645 -0.546 0.142 1.00 0.00 C ATOM 822 CG2 ILE A 54 2.919 0.368 2.462 1.00 0.00 C ATOM 823 CD1 ILE A 54 1.232 -0.056 -0.086 1.00 0.00 C ATOM 0 H ILE A 54 3.868 -3.497 0.976 1.00 0.00 H new ATOM 0 HA ILE A 54 5.099 -0.870 1.483 1.00 0.00 H new ATOM 0 HB ILE A 54 2.175 -1.569 1.964 1.00 0.00 H new ATOM 0 HG12 ILE A 54 3.345 0.219 -0.195 1.00 0.00 H new ATOM 0 HG13 ILE A 54 2.818 -1.430 -0.472 1.00 0.00 H new ATOM 0 HG21 ILE A 54 1.946 0.851 2.370 1.00 0.00 H new ATOM 0 HG22 ILE A 54 3.094 0.100 3.504 1.00 0.00 H new ATOM 0 HG23 ILE A 54 3.698 1.054 2.128 1.00 0.00 H new ATOM 0 HD11 ILE A 54 1.090 0.167 -1.143 1.00 0.00 H new ATOM 0 HD12 ILE A 54 0.526 -0.828 0.220 1.00 0.00 H new ATOM 0 HD13 ILE A 54 1.061 0.846 0.501 1.00 0.00 H new ATOM 835 N PRO A 55 5.304 -1.358 3.931 1.00 0.00 N ATOM 836 CA PRO A 55 5.579 -1.707 5.327 1.00 0.00 C ATOM 837 C PRO A 55 4.363 -1.506 6.225 1.00 0.00 C ATOM 838 O PRO A 55 3.874 -0.387 6.382 1.00 0.00 O ATOM 839 CB PRO A 55 6.700 -0.742 5.721 1.00 0.00 C ATOM 840 CG PRO A 55 6.533 0.424 4.808 1.00 0.00 C ATOM 841 CD PRO A 55 6.010 -0.135 3.514 1.00 0.00 C ATOM 0 HA PRO A 55 5.845 -2.758 5.439 1.00 0.00 H new ATOM 0 HB2 PRO A 55 6.616 -0.442 6.766 1.00 0.00 H new ATOM 0 HB3 PRO A 55 7.680 -1.203 5.600 1.00 0.00 H new ATOM 0 HG2 PRO A 55 5.839 1.152 5.228 1.00 0.00 H new ATOM 0 HG3 PRO A 55 7.481 0.939 4.656 1.00 0.00 H new ATOM 0 HD2 PRO A 55 5.340 0.565 3.015 1.00 0.00 H new ATOM 0 HD3 PRO A 55 6.818 -0.355 2.816 1.00 0.00 H new ATOM 849 N SER A 56 3.879 -2.596 6.813 1.00 0.00 N ATOM 850 CA SER A 56 2.718 -2.539 7.693 1.00 0.00 C ATOM 851 C SER A 56 3.056 -1.814 8.992 1.00 0.00 C ATOM 852 O SER A 56 2.179 -1.547 9.813 1.00 0.00 O ATOM 853 CB SER A 56 2.214 -3.950 8.000 1.00 0.00 C ATOM 854 OG SER A 56 3.002 -4.566 9.004 1.00 0.00 O ATOM 0 H SER A 56 4.273 -3.529 6.696 1.00 0.00 H new ATOM 0 HA SER A 56 1.932 -1.984 7.181 1.00 0.00 H new ATOM 0 HB2 SER A 56 1.175 -3.905 8.325 1.00 0.00 H new ATOM 0 HB3 SER A 56 2.238 -4.554 7.093 1.00 0.00 H new ATOM 0 HG SER A 56 3.013 -5.536 8.862 1.00 0.00 H new ATOM 860 N ASN A 57 4.334 -1.497 9.170 1.00 0.00 N ATOM 861 CA ASN A 57 4.790 -0.803 10.369 1.00 0.00 C ATOM 862 C ASN A 57 4.590 0.703 10.235 1.00 0.00 C ATOM 863 O ASN A 57 4.454 1.413 11.231 1.00 0.00 O ATOM 864 CB ASN A 57 6.265 -1.112 10.633 1.00 0.00 C ATOM 865 CG ASN A 57 6.461 -2.445 11.329 1.00 0.00 C ATOM 866 OD1 ASN A 57 6.534 -2.513 12.556 1.00 0.00 O ATOM 867 ND2 ASN A 57 6.547 -3.514 10.546 1.00 0.00 N ATOM 0 H ASN A 57 5.072 -1.710 8.499 1.00 0.00 H new ATOM 0 HA ASN A 57 4.196 -1.157 11.211 1.00 0.00 H new ATOM 0 HB2 ASN A 57 6.807 -1.116 9.688 1.00 0.00 H new ATOM 0 HB3 ASN A 57 6.696 -0.319 11.245 1.00 0.00 H new ATOM 0 HD21 ASN A 57 6.679 -4.438 10.957 1.00 0.00 H new ATOM 0 HD22 ASN A 57 6.481 -3.411 9.533 1.00 0.00 H new ATOM 874 N TYR A 58 4.574 1.184 8.997 1.00 0.00 N ATOM 875 CA TYR A 58 4.393 2.606 8.731 1.00 0.00 C ATOM 876 C TYR A 58 2.913 2.952 8.599 1.00 0.00 C ATOM 877 O TYR A 58 2.449 3.960 9.131 1.00 0.00 O ATOM 878 CB TYR A 58 5.138 3.007 7.457 1.00 0.00 C ATOM 879 CG TYR A 58 6.584 3.382 7.693 1.00 0.00 C ATOM 880 CD1 TYR A 58 7.566 2.406 7.807 1.00 0.00 C ATOM 881 CD2 TYR A 58 6.968 4.713 7.802 1.00 0.00 C ATOM 882 CE1 TYR A 58 8.887 2.744 8.023 1.00 0.00 C ATOM 883 CE2 TYR A 58 8.287 5.061 8.017 1.00 0.00 C ATOM 884 CZ TYR A 58 9.243 4.073 8.127 1.00 0.00 C ATOM 885 OH TYR A 58 10.559 4.414 8.342 1.00 0.00 O ATOM 0 H TYR A 58 4.684 0.610 8.161 1.00 0.00 H new ATOM 0 HA TYR A 58 4.803 3.162 9.574 1.00 0.00 H new ATOM 0 HB2 TYR A 58 5.097 2.181 6.747 1.00 0.00 H new ATOM 0 HB3 TYR A 58 4.624 3.850 6.995 1.00 0.00 H new ATOM 0 HD1 TYR A 58 7.291 1.365 7.725 1.00 0.00 H new ATOM 0 HD2 TYR A 58 6.222 5.489 7.717 1.00 0.00 H new ATOM 0 HE1 TYR A 58 9.638 1.972 8.110 1.00 0.00 H new ATOM 0 HE2 TYR A 58 8.568 6.101 8.099 1.00 0.00 H new ATOM 0 HH TYR A 58 10.641 5.389 8.390 1.00 0.00 H new ATOM 895 N VAL A 59 2.176 2.106 7.886 1.00 0.00 N ATOM 896 CA VAL A 59 0.748 2.319 7.683 1.00 0.00 C ATOM 897 C VAL A 59 -0.073 1.550 8.712 1.00 0.00 C ATOM 898 O VAL A 59 0.408 0.591 9.314 1.00 0.00 O ATOM 899 CB VAL A 59 0.311 1.891 6.270 1.00 0.00 C ATOM 900 CG1 VAL A 59 1.351 2.307 5.240 1.00 0.00 C ATOM 901 CG2 VAL A 59 0.070 0.390 6.219 1.00 0.00 C ATOM 0 H VAL A 59 2.545 1.266 7.439 1.00 0.00 H new ATOM 0 HA VAL A 59 0.567 3.387 7.802 1.00 0.00 H new ATOM 0 HB VAL A 59 -0.625 2.395 6.030 1.00 0.00 H new ATOM 0 HG11 VAL A 59 1.025 1.996 4.248 1.00 0.00 H new ATOM 0 HG12 VAL A 59 1.470 3.390 5.260 1.00 0.00 H new ATOM 0 HG13 VAL A 59 2.304 1.833 5.474 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -0.238 0.105 5.213 1.00 0.00 H new ATOM 0 HG22 VAL A 59 0.989 -0.135 6.480 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -0.714 0.123 6.928 1.00 0.00 H new ATOM 911 N ALA A 60 -1.316 1.978 8.908 1.00 0.00 N ATOM 912 CA ALA A 60 -2.206 1.328 9.862 1.00 0.00 C ATOM 913 C ALA A 60 -3.666 1.499 9.456 1.00 0.00 C ATOM 914 O ALA A 60 -4.057 2.546 8.941 1.00 0.00 O ATOM 915 CB ALA A 60 -1.976 1.883 11.260 1.00 0.00 C ATOM 0 H ALA A 60 -1.729 2.772 8.419 1.00 0.00 H new ATOM 0 HA ALA A 60 -1.980 0.262 9.864 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -2.647 1.389 11.963 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -0.943 1.703 11.557 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -2.173 2.955 11.263 1.00 0.00 H new ATOM 921 N GLU A 61 -4.466 0.465 9.692 1.00 0.00 N ATOM 922 CA GLU A 61 -5.883 0.502 9.348 1.00 0.00 C ATOM 923 C GLU A 61 -6.512 1.825 9.775 1.00 0.00 C ATOM 924 O GLU A 61 -6.517 2.168 10.957 1.00 0.00 O ATOM 925 CB GLU A 61 -6.622 -0.663 10.010 1.00 0.00 C ATOM 926 CG GLU A 61 -7.962 -0.978 9.367 1.00 0.00 C ATOM 927 CD GLU A 61 -8.360 -2.432 9.529 1.00 0.00 C ATOM 928 OE1 GLU A 61 -7.920 -3.060 10.515 1.00 0.00 O ATOM 929 OE2 GLU A 61 -9.110 -2.942 8.671 1.00 0.00 O ATOM 0 H GLU A 61 -4.158 -0.408 10.120 1.00 0.00 H new ATOM 0 HA GLU A 61 -5.970 0.410 8.265 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -5.992 -1.551 9.970 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -6.780 -0.431 11.063 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -8.731 -0.344 9.809 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -7.918 -0.733 8.306 1.00 0.00 H new ATOM 936 N GLN A 62 -7.039 2.564 8.804 1.00 0.00 N ATOM 937 CA GLN A 62 -7.669 3.850 9.078 1.00 0.00 C ATOM 938 C GLN A 62 -9.055 3.658 9.684 1.00 0.00 C ATOM 939 O GLN A 62 -9.518 2.531 9.857 1.00 0.00 O ATOM 940 CB GLN A 62 -7.769 4.677 7.796 1.00 0.00 C ATOM 941 CG GLN A 62 -6.445 5.280 7.356 1.00 0.00 C ATOM 942 CD GLN A 62 -5.944 6.347 8.310 1.00 0.00 C ATOM 943 OE1 GLN A 62 -5.069 6.093 9.138 1.00 0.00 O ATOM 944 NE2 GLN A 62 -6.498 7.548 8.199 1.00 0.00 N ATOM 0 H GLN A 62 -7.042 2.294 7.820 1.00 0.00 H new ATOM 0 HA GLN A 62 -7.049 4.384 9.798 1.00 0.00 H new ATOM 0 HB2 GLN A 62 -8.155 4.046 6.996 1.00 0.00 H new ATOM 0 HB3 GLN A 62 -8.492 5.479 7.946 1.00 0.00 H new ATOM 0 HG2 GLN A 62 -5.699 4.490 7.277 1.00 0.00 H new ATOM 0 HG3 GLN A 62 -6.559 5.712 6.362 1.00 0.00 H new ATOM 0 HE21 GLN A 62 -7.220 7.714 7.498 1.00 0.00 H new ATOM 0 HE22 GLN A 62 -6.201 8.305 8.815 1.00 0.00 H new ATOM 953 N SER A 63 -9.713 4.768 10.005 1.00 0.00 N ATOM 954 CA SER A 63 -11.046 4.722 10.596 1.00 0.00 C ATOM 955 C SER A 63 -12.081 4.276 9.568 1.00 0.00 C ATOM 956 O SER A 63 -11.763 4.079 8.396 1.00 0.00 O ATOM 957 CB SER A 63 -11.426 6.094 11.157 1.00 0.00 C ATOM 958 OG SER A 63 -10.688 6.387 12.331 1.00 0.00 O ATOM 0 H SER A 63 -9.345 5.709 9.866 1.00 0.00 H new ATOM 0 HA SER A 63 -11.031 3.996 11.409 1.00 0.00 H new ATOM 0 HB2 SER A 63 -11.240 6.862 10.406 1.00 0.00 H new ATOM 0 HB3 SER A 63 -12.493 6.117 11.379 1.00 0.00 H new ATOM 0 HG SER A 63 -10.948 7.269 12.669 1.00 0.00 H new ATOM 964 N GLY A 64 -13.322 4.119 10.017 1.00 0.00 N ATOM 965 CA GLY A 64 -14.386 3.697 9.124 1.00 0.00 C ATOM 966 C GLY A 64 -15.749 4.182 9.576 1.00 0.00 C ATOM 967 O GLY A 64 -15.951 4.540 10.737 1.00 0.00 O ATOM 0 H GLY A 64 -13.610 4.276 10.983 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -14.184 4.073 8.121 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -14.393 2.609 9.061 1.00 0.00 H new ATOM 971 N PRO A 65 -16.714 4.201 8.644 1.00 0.00 N ATOM 972 CA PRO A 65 -18.081 4.646 8.930 1.00 0.00 C ATOM 973 C PRO A 65 -18.833 3.670 9.828 1.00 0.00 C ATOM 974 O PRO A 65 -19.508 4.076 10.774 1.00 0.00 O ATOM 975 CB PRO A 65 -18.730 4.707 7.545 1.00 0.00 C ATOM 976 CG PRO A 65 -17.954 3.740 6.720 1.00 0.00 C ATOM 977 CD PRO A 65 -16.544 3.789 7.241 1.00 0.00 C ATOM 0 HA PRO A 65 -18.097 5.595 9.466 1.00 0.00 H new ATOM 0 HB2 PRO A 65 -19.784 4.433 7.589 1.00 0.00 H new ATOM 0 HB3 PRO A 65 -18.679 5.713 7.128 1.00 0.00 H new ATOM 0 HG2 PRO A 65 -18.367 2.735 6.805 1.00 0.00 H new ATOM 0 HG3 PRO A 65 -17.990 4.011 5.665 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -16.053 2.819 7.164 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -15.934 4.500 6.684 1.00 0.00 H new ATOM 985 N SER A 66 -18.711 2.381 9.527 1.00 0.00 N ATOM 986 CA SER A 66 -19.381 1.347 10.306 1.00 0.00 C ATOM 987 C SER A 66 -18.369 0.379 10.910 1.00 0.00 C ATOM 988 O SER A 66 -18.411 0.085 12.105 1.00 0.00 O ATOM 989 CB SER A 66 -20.375 0.583 9.430 1.00 0.00 C ATOM 990 OG SER A 66 -21.270 -0.180 10.220 1.00 0.00 O ATOM 0 H SER A 66 -18.154 2.028 8.749 1.00 0.00 H new ATOM 0 HA SER A 66 -19.922 1.832 11.118 1.00 0.00 H new ATOM 0 HB2 SER A 66 -20.937 1.286 8.815 1.00 0.00 H new ATOM 0 HB3 SER A 66 -19.834 -0.075 8.750 1.00 0.00 H new ATOM 0 HG SER A 66 -21.896 -0.657 9.636 1.00 0.00 H new ATOM 996 N SER A 67 -17.459 -0.113 10.075 1.00 0.00 N ATOM 997 CA SER A 67 -16.437 -1.051 10.524 1.00 0.00 C ATOM 998 C SER A 67 -15.040 -0.515 10.228 1.00 0.00 C ATOM 999 O SER A 67 -14.245 -0.283 11.138 1.00 0.00 O ATOM 1000 CB SER A 67 -16.629 -2.409 9.847 1.00 0.00 C ATOM 1001 OG SER A 67 -15.872 -3.415 10.498 1.00 0.00 O ATOM 0 H SER A 67 -17.409 0.123 9.084 1.00 0.00 H new ATOM 0 HA SER A 67 -16.539 -1.173 11.602 1.00 0.00 H new ATOM 0 HB2 SER A 67 -17.685 -2.679 9.859 1.00 0.00 H new ATOM 0 HB3 SER A 67 -16.329 -2.343 8.801 1.00 0.00 H new ATOM 0 HG SER A 67 -16.013 -4.274 10.047 1.00 0.00 H new ATOM 1007 N GLY A 68 -14.747 -0.321 8.945 1.00 0.00 N ATOM 1008 CA GLY A 68 -13.446 0.186 8.550 1.00 0.00 C ATOM 1009 C GLY A 68 -12.386 -0.898 8.519 1.00 0.00 C ATOM 1010 O GLY A 68 -12.149 -1.572 9.521 1.00 0.00 O ATOM 0 H GLY A 68 -15.387 -0.506 8.173 1.00 0.00 H new ATOM 0 HA2 GLY A 68 -13.522 0.644 7.564 1.00 0.00 H new ATOM 0 HA3 GLY A 68 -13.139 0.970 9.242 1.00 0.00 H new TER 1014 GLY A 68