USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 350 hydrogens (5 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 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -0.15 K(o=-0.15,f=-1.6!) USER MOD Single : A 13 HIS : no HD1:sc= -0.207 X(o=-0.21,f=0.043) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -0.0846 X(o=-0.085,f=-0.2) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 HIS : no HE2:sc= 0.782 K(o=0.78,f=-3.1!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 9.461 3.499 -0.486 1.00 62.01 C HETATM 2 O ACE A 1 8.445 2.818 -0.622 1.00 31.25 O HETATM 3 CH3 ACE A 1 10.655 2.998 0.251 1.00 45.02 C HETATM 0 H1 ACE A 1 11.516 2.983 -0.418 1.00 45.02 H new HETATM 0 H2 ACE A 1 10.863 3.655 1.096 1.00 45.02 H new HETATM 0 H3 ACE A 1 10.461 1.989 0.615 1.00 45.02 H new ATOM 7 N SER A 2 9.580 4.727 -0.980 1.00 43.21 N ATOM 8 CA SER A 2 8.497 5.361 -1.723 1.00 63.43 C ATOM 9 C SER A 2 7.349 5.739 -0.793 1.00 72.00 C ATOM 10 O SER A 2 7.101 6.918 -0.540 1.00 41.35 O ATOM 11 CB SER A 2 7.991 4.426 -2.823 1.00 73.05 C ATOM 12 OG SER A 2 7.309 5.150 -3.834 1.00 22.45 O ATOM 0 H SER A 2 10.416 5.303 -0.879 1.00 43.21 H new ATOM 0 HA SER A 2 8.886 6.271 -2.179 1.00 63.43 H new ATOM 0 HB2 SER A 2 8.831 3.887 -3.261 1.00 73.05 H new ATOM 0 HB3 SER A 2 7.323 3.680 -2.392 1.00 73.05 H new ATOM 0 HG SER A 2 6.997 4.530 -4.526 1.00 22.45 H new ATOM 18 N LYS A 3 6.650 4.729 -0.286 1.00 13.44 N ATOM 19 CA LYS A 3 5.527 4.953 0.618 1.00 5.01 C ATOM 20 C LYS A 3 6.008 5.510 1.954 1.00 14.14 C ATOM 21 O LYS A 3 5.267 6.206 2.651 1.00 62.03 O ATOM 22 CB LYS A 3 4.760 3.649 0.843 1.00 33.55 C ATOM 23 CG LYS A 3 3.309 3.712 0.397 1.00 22.45 C ATOM 24 CD LYS A 3 2.424 4.334 1.464 1.00 3.14 C ATOM 25 CE LYS A 3 0.958 4.297 1.063 1.00 14.32 C ATOM 26 NZ LYS A 3 0.227 5.512 1.519 1.00 2.32 N ATOM 0 H LYS A 3 6.841 3.747 -0.486 1.00 13.44 H new ATOM 0 HA LYS A 3 4.862 5.684 0.158 1.00 5.01 H new ATOM 0 HB2 LYS A 3 5.262 2.845 0.305 1.00 33.55 H new ATOM 0 HB3 LYS A 3 4.795 3.395 1.902 1.00 33.55 H new ATOM 0 HG2 LYS A 3 3.235 4.293 -0.522 1.00 22.45 H new ATOM 0 HG3 LYS A 3 2.954 2.707 0.169 1.00 22.45 H new ATOM 0 HD2 LYS A 3 2.558 3.801 2.405 1.00 3.14 H new ATOM 0 HD3 LYS A 3 2.730 5.366 1.635 1.00 3.14 H new ATOM 0 HE2 LYS A 3 0.880 4.212 -0.021 1.00 14.32 H new ATOM 0 HE3 LYS A 3 0.488 3.410 1.487 1.00 14.32 H new ATOM 0 HZ1 LYS A 3 -0.769 5.448 1.226 1.00 2.32 H new ATOM 0 HZ2 LYS A 3 0.279 5.580 2.555 1.00 2.32 H new ATOM 0 HZ3 LYS A 3 0.659 6.357 1.094 1.00 2.32 H new ATOM 40 N LEU A 4 7.251 5.201 2.306 1.00 13.25 N ATOM 41 CA LEU A 4 7.831 5.673 3.559 1.00 34.44 C ATOM 42 C LEU A 4 8.706 6.900 3.327 1.00 54.14 C ATOM 43 O LEU A 4 9.769 7.042 3.933 1.00 54.23 O ATOM 44 CB LEU A 4 8.654 4.562 4.213 1.00 63.52 C ATOM 45 CG LEU A 4 7.858 3.436 4.874 1.00 70.22 C ATOM 46 CD1 LEU A 4 7.591 2.316 3.880 1.00 54.32 C ATOM 47 CD2 LEU A 4 8.598 2.904 6.093 1.00 75.13 C ATOM 0 H LEU A 4 7.877 4.626 1.742 1.00 13.25 H new ATOM 0 HA LEU A 4 7.015 5.953 4.225 1.00 34.44 H new ATOM 0 HB2 LEU A 4 9.303 4.124 3.455 1.00 63.52 H new ATOM 0 HB3 LEU A 4 9.301 5.012 4.966 1.00 63.52 H new ATOM 0 HG LEU A 4 6.900 3.839 5.202 1.00 70.22 H new ATOM 0 HD11 LEU A 4 7.024 1.524 4.368 1.00 54.32 H new ATOM 0 HD12 LEU A 4 7.019 2.706 3.038 1.00 54.32 H new ATOM 0 HD13 LEU A 4 8.539 1.915 3.521 1.00 54.32 H new ATOM 0 HD21 LEU A 4 8.017 2.103 6.551 1.00 75.13 H new ATOM 0 HD22 LEU A 4 9.571 2.518 5.788 1.00 75.13 H new ATOM 0 HD23 LEU A 4 8.737 3.709 6.814 1.00 75.13 H new ATOM 59 N LEU A 5 8.251 7.786 2.447 1.00 62.20 N ATOM 60 CA LEU A 5 8.991 9.004 2.135 1.00 24.34 C ATOM 61 C LEU A 5 8.802 10.051 3.229 1.00 62.55 C ATOM 62 O LEU A 5 9.705 10.840 3.510 1.00 54.55 O ATOM 63 CB LEU A 5 8.538 9.569 0.788 1.00 22.12 C ATOM 64 CG LEU A 5 9.593 9.592 -0.319 1.00 75.51 C ATOM 65 CD1 LEU A 5 10.708 10.566 0.026 1.00 23.41 C ATOM 66 CD2 LEU A 5 10.153 8.196 -0.550 1.00 61.23 C ATOM 0 H LEU A 5 7.373 7.684 1.937 1.00 62.20 H new ATOM 0 HA LEU A 5 10.050 8.752 2.078 1.00 24.34 H new ATOM 0 HB2 LEU A 5 7.687 8.984 0.439 1.00 22.12 H new ATOM 0 HB3 LEU A 5 8.182 10.587 0.945 1.00 22.12 H new ATOM 0 HG LEU A 5 9.118 9.928 -1.241 1.00 75.51 H new ATOM 0 HD11 LEU A 5 11.449 10.569 -0.773 1.00 23.41 H new ATOM 0 HD12 LEU A 5 10.294 11.568 0.140 1.00 23.41 H new ATOM 0 HD13 LEU A 5 11.182 10.261 0.959 1.00 23.41 H new ATOM 0 HD21 LEU A 5 10.902 8.231 -1.341 1.00 61.23 H new ATOM 0 HD22 LEU A 5 10.612 7.831 0.369 1.00 61.23 H new ATOM 0 HD23 LEU A 5 9.346 7.524 -0.844 1.00 61.23 H new ATOM 78 N LEU A 6 7.625 10.050 3.844 1.00 72.24 N ATOM 79 CA LEU A 6 7.317 10.998 4.909 1.00 43.24 C ATOM 80 C LEU A 6 8.055 10.633 6.193 1.00 45.34 C ATOM 81 O LEU A 6 8.641 11.493 6.849 1.00 43.11 O ATOM 82 CB LEU A 6 5.810 11.035 5.166 1.00 31.23 C ATOM 83 CG LEU A 6 4.981 11.865 4.185 1.00 22.22 C ATOM 84 CD1 LEU A 6 3.530 11.410 4.194 1.00 62.43 C ATOM 85 CD2 LEU A 6 5.080 13.345 4.523 1.00 13.24 C ATOM 0 H LEU A 6 6.868 9.403 3.624 1.00 72.24 H new ATOM 0 HA LEU A 6 7.649 11.986 4.589 1.00 43.24 H new ATOM 0 HB2 LEU A 6 5.434 10.012 5.153 1.00 31.23 H new ATOM 0 HB3 LEU A 6 5.643 11.423 6.171 1.00 31.23 H new ATOM 0 HG LEU A 6 5.381 11.714 3.182 1.00 22.22 H new ATOM 0 HD11 LEU A 6 2.956 12.012 3.490 1.00 62.43 H new ATOM 0 HD12 LEU A 6 3.476 10.361 3.903 1.00 62.43 H new ATOM 0 HD13 LEU A 6 3.117 11.530 5.196 1.00 62.43 H new ATOM 0 HD21 LEU A 6 4.484 13.921 3.815 1.00 13.24 H new ATOM 0 HD22 LEU A 6 4.706 13.513 5.533 1.00 13.24 H new ATOM 0 HD23 LEU A 6 6.121 13.663 4.464 1.00 13.24 H new ATOM 97 N ASN A 7 8.024 9.352 6.543 1.00 21.33 N ATOM 98 CA ASN A 7 8.692 8.872 7.748 1.00 12.51 C ATOM 99 C ASN A 7 10.174 9.235 7.730 1.00 54.43 C ATOM 100 O ASN A 7 10.799 9.389 8.778 1.00 70.40 O ATOM 101 CB ASN A 7 8.528 7.357 7.878 1.00 20.24 C ATOM 102 CG ASN A 7 7.258 6.974 8.614 1.00 64.41 C ATOM 103 OD1 ASN A 7 6.784 7.708 9.481 1.00 64.11 O ATOM 104 ND2 ASN A 7 6.701 5.818 8.270 1.00 5.21 N ATOM 0 H ASN A 7 7.544 8.627 6.010 1.00 21.33 H new ATOM 0 HA ASN A 7 8.228 9.356 8.608 1.00 12.51 H new ATOM 0 HB2 ASN A 7 8.518 6.909 6.884 1.00 20.24 H new ATOM 0 HB3 ASN A 7 9.389 6.945 8.405 1.00 20.24 H new ATOM 0 HD21 ASN A 7 5.846 5.507 8.730 1.00 5.21 H new ATOM 0 HD22 ASN A 7 7.129 5.241 7.545 1.00 5.21 H new ATOM 111 N GLY A 8 10.729 9.372 6.529 1.00 22.04 N ATOM 112 CA GLY A 8 12.133 9.716 6.396 1.00 13.35 C ATOM 113 C GLY A 8 12.359 11.214 6.337 1.00 62.11 C ATOM 114 O GLY A 8 13.368 11.717 6.832 1.00 62.32 O ATOM 0 H GLY A 8 10.232 9.251 5.647 1.00 22.04 H new ATOM 0 HA2 GLY A 8 12.687 9.301 7.238 1.00 13.35 H new ATOM 0 HA3 GLY A 8 12.533 9.255 5.493 1.00 13.35 H new ATOM 118 N PHE A 9 11.419 11.929 5.728 1.00 1.11 N ATOM 119 CA PHE A 9 11.522 13.378 5.603 1.00 40.30 C ATOM 120 C PHE A 9 11.337 14.056 6.958 1.00 75.34 C ATOM 121 O PHE A 9 11.676 15.227 7.130 1.00 60.51 O ATOM 122 CB PHE A 9 10.480 13.901 4.612 1.00 43.23 C ATOM 123 CG PHE A 9 10.630 15.363 4.299 1.00 25.35 C ATOM 124 CD1 PHE A 9 11.789 15.843 3.711 1.00 1.52 C ATOM 125 CD2 PHE A 9 9.613 16.256 4.595 1.00 61.22 C ATOM 126 CE1 PHE A 9 11.930 17.188 3.422 1.00 25.22 C ATOM 127 CE2 PHE A 9 9.749 17.601 4.308 1.00 74.13 C ATOM 128 CZ PHE A 9 10.909 18.068 3.722 1.00 61.31 C ATOM 0 H PHE A 9 10.577 11.529 5.313 1.00 1.11 H new ATOM 0 HA PHE A 9 12.519 13.615 5.231 1.00 40.30 H new ATOM 0 HB2 PHE A 9 10.552 13.330 3.686 1.00 43.23 H new ATOM 0 HB3 PHE A 9 9.484 13.725 5.018 1.00 43.23 H new ATOM 0 HD1 PHE A 9 12.591 15.159 3.476 1.00 1.52 H new ATOM 0 HD2 PHE A 9 8.704 15.897 5.055 1.00 61.22 H new ATOM 0 HE1 PHE A 9 12.838 17.550 2.962 1.00 25.22 H new ATOM 0 HE2 PHE A 9 8.948 18.287 4.542 1.00 74.13 H new ATOM 0 HZ PHE A 9 11.017 19.119 3.499 1.00 61.31 H new ATOM 138 N ASP A 10 10.795 13.311 7.915 1.00 1.13 N ATOM 139 CA ASP A 10 10.564 13.838 9.255 1.00 3.32 C ATOM 140 C ASP A 10 11.850 13.820 10.075 1.00 4.14 C ATOM 141 O ASP A 10 12.011 14.601 11.014 1.00 62.05 O ATOM 142 CB ASP A 10 9.480 13.027 9.966 1.00 60.31 C ATOM 143 CG ASP A 10 8.329 13.891 10.442 1.00 30.34 C ATOM 144 OD1 ASP A 10 7.966 14.844 9.723 1.00 52.13 O ATOM 145 OD2 ASP A 10 7.792 13.614 11.536 1.00 71.14 O ATOM 0 H ASP A 10 10.507 12.341 7.788 1.00 1.13 H new ATOM 0 HA ASP A 10 10.229 14.871 9.159 1.00 3.32 H new ATOM 0 HB2 ASP A 10 9.100 12.262 9.289 1.00 60.31 H new ATOM 0 HB3 ASP A 10 9.919 12.509 10.819 1.00 60.31 H new ATOM 150 N ASP A 11 12.762 12.924 9.716 1.00 24.40 N ATOM 151 CA ASP A 11 14.035 12.803 10.419 1.00 53.35 C ATOM 152 C ASP A 11 15.085 13.722 9.802 1.00 70.13 C ATOM 153 O ASP A 11 15.952 14.248 10.500 1.00 70.23 O ATOM 154 CB ASP A 11 14.524 11.355 10.387 1.00 63.33 C ATOM 155 CG ASP A 11 14.271 10.629 11.694 1.00 44.32 C ATOM 156 OD1 ASP A 11 14.559 11.211 12.761 1.00 53.30 O ATOM 157 OD2 ASP A 11 13.785 9.480 11.650 1.00 44.04 O ATOM 0 H ASP A 11 12.644 12.270 8.942 1.00 24.40 H new ATOM 0 HA ASP A 11 13.880 13.102 11.456 1.00 53.35 H new ATOM 0 HB2 ASP A 11 14.024 10.824 9.577 1.00 63.33 H new ATOM 0 HB3 ASP A 11 15.591 11.340 10.167 1.00 63.33 H new ATOM 162 N VAL A 12 15.002 13.910 8.488 1.00 34.24 N ATOM 163 CA VAL A 12 15.944 14.765 7.777 1.00 25.40 C ATOM 164 C VAL A 12 15.677 16.237 8.066 1.00 4.44 C ATOM 165 O VAL A 12 16.589 17.064 8.028 1.00 42.24 O ATOM 166 CB VAL A 12 15.877 14.531 6.256 1.00 14.11 C ATOM 167 CG1 VAL A 12 14.586 15.099 5.686 1.00 71.34 C ATOM 168 CG2 VAL A 12 17.088 15.144 5.569 1.00 73.41 C ATOM 0 H VAL A 12 14.292 13.481 7.895 1.00 34.24 H new ATOM 0 HA VAL A 12 16.940 14.503 8.134 1.00 25.40 H new ATOM 0 HB VAL A 12 15.888 13.457 6.070 1.00 14.11 H new ATOM 0 HG11 VAL A 12 14.556 14.925 4.610 1.00 71.34 H new ATOM 0 HG12 VAL A 12 13.734 14.609 6.157 1.00 71.34 H new ATOM 0 HG13 VAL A 12 14.542 16.170 5.881 1.00 71.34 H new ATOM 0 HG21 VAL A 12 17.024 14.969 4.495 1.00 73.41 H new ATOM 0 HG22 VAL A 12 17.111 16.217 5.761 1.00 73.41 H new ATOM 0 HG23 VAL A 12 17.997 14.686 5.958 1.00 73.41 H new ATOM 178 N HIS A 13 14.421 16.559 8.357 1.00 11.34 N ATOM 179 CA HIS A 13 14.033 17.934 8.655 1.00 61.50 C ATOM 180 C HIS A 13 14.659 18.403 9.965 1.00 74.00 C ATOM 181 O HIS A 13 14.840 19.601 10.184 1.00 31.10 O ATOM 182 CB HIS A 13 12.511 18.051 8.732 1.00 34.24 C ATOM 183 CG HIS A 13 11.964 19.242 8.007 1.00 31.23 C ATOM 184 ND1 HIS A 13 11.459 20.350 8.654 1.00 44.20 N ATOM 185 CD2 HIS A 13 11.846 19.495 6.683 1.00 60.42 C ATOM 186 CE1 HIS A 13 11.053 21.233 7.759 1.00 61.44 C ATOM 187 NE2 HIS A 13 11.277 20.738 6.555 1.00 61.24 N ATOM 0 H HIS A 13 13.654 15.887 8.393 1.00 11.34 H new ATOM 0 HA HIS A 13 14.398 18.572 7.850 1.00 61.50 H new ATOM 0 HB2 HIS A 13 12.064 17.147 8.318 1.00 34.24 H new ATOM 0 HB3 HIS A 13 12.211 18.104 9.779 1.00 34.24 H new ATOM 0 HD2 HIS A 13 12.144 18.841 5.877 1.00 60.42 H new ATOM 0 HE1 HIS A 13 10.613 22.195 7.975 1.00 61.44 H new ATOM 0 HE2 HIS A 13 11.062 21.204 5.673 1.00 61.24 H new ATOM 195 N PHE A 14 14.986 17.452 10.833 1.00 32.42 N ATOM 196 CA PHE A 14 15.589 17.768 12.122 1.00 24.15 C ATOM 197 C PHE A 14 17.112 17.747 12.030 1.00 43.43 C ATOM 198 O PHE A 14 17.798 18.505 12.718 1.00 50.04 O ATOM 199 CB PHE A 14 15.119 16.775 13.187 1.00 34.12 C ATOM 200 CG PHE A 14 15.508 17.165 14.584 1.00 33.14 C ATOM 201 CD1 PHE A 14 14.692 17.991 15.340 1.00 54.21 C ATOM 202 CD2 PHE A 14 16.690 16.706 15.142 1.00 21.42 C ATOM 203 CE1 PHE A 14 15.046 18.352 16.626 1.00 25.23 C ATOM 204 CE2 PHE A 14 17.050 17.062 16.428 1.00 11.50 C ATOM 205 CZ PHE A 14 16.228 17.888 17.170 1.00 32.55 C ATOM 0 H PHE A 14 14.843 16.456 10.667 1.00 32.42 H new ATOM 0 HA PHE A 14 15.273 18.772 12.406 1.00 24.15 H new ATOM 0 HB2 PHE A 14 14.034 16.683 13.133 1.00 34.12 H new ATOM 0 HB3 PHE A 14 15.534 15.792 12.964 1.00 34.12 H new ATOM 0 HD1 PHE A 14 13.767 18.357 14.919 1.00 54.21 H new ATOM 0 HD2 PHE A 14 17.338 16.062 14.565 1.00 21.42 H new ATOM 0 HE1 PHE A 14 14.400 18.996 17.205 1.00 25.23 H new ATOM 0 HE2 PHE A 14 17.973 16.695 16.852 1.00 11.50 H new ATOM 0 HZ PHE A 14 16.509 18.171 18.174 1.00 32.55 H new ATOM 215 N LEU A 15 17.635 16.875 11.175 1.00 22.02 N ATOM 216 CA LEU A 15 19.077 16.754 10.992 1.00 43.14 C ATOM 217 C LEU A 15 19.686 18.087 10.566 1.00 33.33 C ATOM 218 O LEU A 15 20.810 18.415 10.941 1.00 3.25 O ATOM 219 CB LEU A 15 19.390 15.681 9.947 1.00 2.22 C ATOM 220 CG LEU A 15 19.629 14.270 10.485 1.00 20.05 C ATOM 221 CD1 LEU A 15 19.852 13.293 9.342 1.00 51.05 C ATOM 222 CD2 LEU A 15 20.815 14.257 11.439 1.00 34.44 C ATOM 0 H LEU A 15 17.082 16.241 10.598 1.00 22.02 H new ATOM 0 HA LEU A 15 19.516 16.463 11.946 1.00 43.14 H new ATOM 0 HB2 LEU A 15 18.564 15.642 9.237 1.00 2.22 H new ATOM 0 HB3 LEU A 15 20.275 15.991 9.391 1.00 2.22 H new ATOM 0 HG LEU A 15 18.742 13.957 11.035 1.00 20.05 H new ATOM 0 HD11 LEU A 15 20.020 12.294 9.745 1.00 51.05 H new ATOM 0 HD12 LEU A 15 18.973 13.281 8.697 1.00 51.05 H new ATOM 0 HD13 LEU A 15 20.722 13.602 8.763 1.00 51.05 H new ATOM 0 HD21 LEU A 15 20.971 13.245 11.812 1.00 34.44 H new ATOM 0 HD22 LEU A 15 21.709 14.591 10.913 1.00 34.44 H new ATOM 0 HD23 LEU A 15 20.616 14.926 12.276 1.00 34.44 H new ATOM 234 N GLY A 16 18.933 18.852 9.782 1.00 74.22 N ATOM 235 CA GLY A 16 19.414 20.141 9.320 1.00 35.12 C ATOM 236 C GLY A 16 19.875 21.029 10.459 1.00 53.24 C ATOM 237 O GLY A 16 21.051 21.383 10.542 1.00 71.51 O ATOM 0 H GLY A 16 17.998 18.602 9.458 1.00 74.22 H new ATOM 0 HA2 GLY A 16 20.239 19.989 8.624 1.00 35.12 H new ATOM 0 HA3 GLY A 16 18.621 20.645 8.768 1.00 35.12 H new ATOM 241 N SER A 17 18.946 21.393 11.337 1.00 30.53 N ATOM 242 CA SER A 17 19.262 22.250 12.474 1.00 64.04 C ATOM 243 C SER A 17 20.431 21.682 13.274 1.00 51.33 C ATOM 244 O SER A 17 21.204 22.426 13.877 1.00 73.34 O ATOM 245 CB SER A 17 18.038 22.406 13.378 1.00 5.30 C ATOM 246 OG SER A 17 17.310 23.578 13.053 1.00 63.32 O ATOM 0 H SER A 17 17.968 21.108 11.283 1.00 30.53 H new ATOM 0 HA SER A 17 19.548 23.229 12.091 1.00 64.04 H new ATOM 0 HB2 SER A 17 17.393 21.533 13.276 1.00 5.30 H new ATOM 0 HB3 SER A 17 18.355 22.448 14.420 1.00 5.30 H new ATOM 0 HG SER A 17 16.532 23.654 13.644 1.00 63.32 H new ATOM 252 N ASN A 18 20.552 20.359 13.274 1.00 64.25 N ATOM 253 CA ASN A 18 21.626 19.690 14.000 1.00 72.34 C ATOM 254 C ASN A 18 22.972 19.930 13.323 1.00 61.40 C ATOM 255 O ASN A 18 23.935 20.350 13.964 1.00 1.50 O ATOM 256 CB ASN A 18 21.349 18.188 14.091 1.00 31.21 C ATOM 257 CG ASN A 18 21.560 17.645 15.491 1.00 11.34 C ATOM 258 OD1 ASN A 18 22.635 17.796 16.072 1.00 61.41 O ATOM 259 ND2 ASN A 18 20.531 17.010 16.041 1.00 63.12 N ATOM 0 H ASN A 18 19.920 19.729 12.780 1.00 64.25 H new ATOM 0 HA ASN A 18 21.666 20.107 15.006 1.00 72.34 H new ATOM 0 HB2 ASN A 18 20.324 17.991 13.779 1.00 31.21 H new ATOM 0 HB3 ASN A 18 22.001 17.658 13.397 1.00 31.21 H new ATOM 0 HD21 ASN A 18 20.613 16.624 16.982 1.00 63.12 H new ATOM 0 HD22 ASN A 18 19.658 16.908 15.523 1.00 63.12 H new ATOM 266 N VAL A 19 23.031 19.659 12.023 1.00 43.32 N ATOM 267 CA VAL A 19 24.258 19.847 11.258 1.00 4.10 C ATOM 268 C VAL A 19 24.765 21.280 11.376 1.00 44.13 C ATOM 269 O VAL A 19 25.961 21.539 11.239 1.00 55.44 O ATOM 270 CB VAL A 19 24.050 19.509 9.770 1.00 73.30 C ATOM 271 CG1 VAL A 19 25.374 19.547 9.023 1.00 51.34 C ATOM 272 CG2 VAL A 19 23.384 18.149 9.622 1.00 52.04 C ATOM 0 H VAL A 19 22.243 19.309 11.478 1.00 43.32 H new ATOM 0 HA VAL A 19 24.999 19.166 11.677 1.00 4.10 H new ATOM 0 HB VAL A 19 23.393 20.261 9.333 1.00 73.30 H new ATOM 0 HG11 VAL A 19 25.207 19.306 7.973 1.00 51.34 H new ATOM 0 HG12 VAL A 19 25.807 20.544 9.101 1.00 51.34 H new ATOM 0 HG13 VAL A 19 26.058 18.819 9.458 1.00 51.34 H new ATOM 0 HG21 VAL A 19 23.244 17.925 8.564 1.00 52.04 H new ATOM 0 HG22 VAL A 19 24.015 17.384 10.074 1.00 52.04 H new ATOM 0 HG23 VAL A 19 22.415 18.162 10.121 1.00 52.04 H new ATOM 282 N MET A 20 23.848 22.207 11.631 1.00 2.32 N ATOM 283 CA MET A 20 24.203 23.615 11.769 1.00 1.03 C ATOM 284 C MET A 20 24.668 23.922 13.189 1.00 22.33 C ATOM 285 O MET A 20 25.598 24.702 13.392 1.00 60.40 O ATOM 286 CB MET A 20 23.010 24.502 11.408 1.00 33.34 C ATOM 287 CG MET A 20 23.303 25.989 11.518 1.00 52.23 C ATOM 288 SD MET A 20 21.804 26.988 11.603 1.00 40.04 S ATOM 289 CE MET A 20 21.572 27.101 13.375 1.00 22.31 C ATOM 0 H MET A 20 22.854 22.009 11.746 1.00 2.32 H new ATOM 0 HA MET A 20 25.024 23.825 11.083 1.00 1.03 H new ATOM 0 HB2 MET A 20 22.695 24.276 10.389 1.00 33.34 H new ATOM 0 HB3 MET A 20 22.173 24.256 12.062 1.00 33.34 H new ATOM 0 HG2 MET A 20 23.907 26.171 12.407 1.00 52.23 H new ATOM 0 HG3 MET A 20 23.896 26.303 10.659 1.00 52.23 H new ATOM 0 HE1 MET A 20 20.681 27.691 13.588 1.00 22.31 H new ATOM 0 HE2 MET A 20 21.453 26.101 13.791 1.00 22.31 H new ATOM 0 HE3 MET A 20 22.441 27.580 13.826 1.00 22.31 H new ATOM 299 N GLU A 21 24.015 23.303 14.168 1.00 52.10 N ATOM 300 CA GLU A 21 24.362 23.512 15.569 1.00 41.13 C ATOM 301 C GLU A 21 25.704 22.866 15.899 1.00 64.53 C ATOM 302 O GLU A 21 26.412 23.308 16.803 1.00 40.33 O ATOM 303 CB GLU A 21 23.272 22.942 16.478 1.00 14.01 C ATOM 304 CG GLU A 21 23.658 22.913 17.947 1.00 21.03 C ATOM 305 CD GLU A 21 22.544 23.401 18.853 1.00 4.22 C ATOM 306 OE1 GLU A 21 21.894 24.409 18.503 1.00 24.42 O ATOM 307 OE2 GLU A 21 22.323 22.777 19.912 1.00 71.35 O ATOM 0 H GLU A 21 23.243 22.653 14.017 1.00 52.10 H new ATOM 0 HA GLU A 21 24.443 24.585 15.740 1.00 41.13 H new ATOM 0 HB2 GLU A 21 22.366 23.536 16.361 1.00 14.01 H new ATOM 0 HB3 GLU A 21 23.033 21.929 16.154 1.00 14.01 H new ATOM 0 HG2 GLU A 21 23.930 21.895 18.227 1.00 21.03 H new ATOM 0 HG3 GLU A 21 24.542 23.532 18.099 1.00 21.03 H new ATOM 314 N GLU A 22 26.047 21.815 15.159 1.00 15.21 N ATOM 315 CA GLU A 22 27.303 21.107 15.374 1.00 32.13 C ATOM 316 C GLU A 22 28.461 21.835 14.698 1.00 11.44 C ATOM 317 O GLU A 22 29.589 21.819 15.190 1.00 32.13 O ATOM 318 CB GLU A 22 27.205 19.676 14.841 1.00 41.11 C ATOM 319 CG GLU A 22 27.154 19.594 13.325 1.00 71.05 C ATOM 320 CD GLU A 22 27.175 18.165 12.817 1.00 41.44 C ATOM 321 OE1 GLU A 22 26.339 17.360 13.277 1.00 14.32 O ATOM 322 OE2 GLU A 22 28.027 17.852 11.960 1.00 44.35 O ATOM 0 H GLU A 22 25.473 21.436 14.406 1.00 15.21 H new ATOM 0 HA GLU A 22 27.493 21.075 16.447 1.00 32.13 H new ATOM 0 HB2 GLU A 22 28.061 19.104 15.199 1.00 41.11 H new ATOM 0 HB3 GLU A 22 26.313 19.204 15.252 1.00 41.11 H new ATOM 0 HG2 GLU A 22 26.251 20.089 12.968 1.00 71.05 H new ATOM 0 HG3 GLU A 22 28.002 20.137 12.907 1.00 71.05 H new ATOM 329 N GLN A 23 28.172 22.473 13.568 1.00 24.43 N ATOM 330 CA GLN A 23 29.190 23.206 12.824 1.00 33.31 C ATOM 331 C GLN A 23 29.339 24.626 13.360 1.00 34.21 C ATOM 332 O GLN A 23 30.411 25.224 13.270 1.00 13.42 O ATOM 333 CB GLN A 23 28.835 23.244 11.337 1.00 62.14 C ATOM 334 CG GLN A 23 29.966 22.787 10.430 1.00 64.13 C ATOM 335 CD GLN A 23 29.717 23.121 8.972 1.00 4.42 C ATOM 336 OE1 GLN A 23 30.456 23.899 8.367 1.00 70.32 O ATOM 337 NE2 GLN A 23 28.673 22.535 8.400 1.00 34.30 N ATOM 0 H GLN A 23 27.243 22.497 13.148 1.00 24.43 H new ATOM 0 HA GLN A 23 30.141 22.688 12.951 1.00 33.31 H new ATOM 0 HB2 GLN A 23 27.964 22.613 11.164 1.00 62.14 H new ATOM 0 HB3 GLN A 23 28.551 24.261 11.066 1.00 62.14 H new ATOM 0 HG2 GLN A 23 30.896 23.255 10.752 1.00 64.13 H new ATOM 0 HG3 GLN A 23 30.098 21.710 10.535 1.00 64.13 H new ATOM 0 HE21 GLN A 23 28.088 21.897 8.939 1.00 34.30 H new ATOM 0 HE22 GLN A 23 28.456 22.722 7.421 1.00 34.30 H new ATOM 346 N ASP A 24 28.257 25.159 13.917 1.00 52.02 N ATOM 347 CA ASP A 24 28.267 26.509 14.468 1.00 2.12 C ATOM 348 C ASP A 24 29.047 26.555 15.778 1.00 4.12 C ATOM 349 O ASP A 24 29.620 27.585 16.136 1.00 3.22 O ATOM 350 CB ASP A 24 26.837 27.001 14.694 1.00 11.55 C ATOM 351 CG ASP A 24 26.783 28.467 15.078 1.00 1.14 C ATOM 352 OD1 ASP A 24 26.853 29.321 14.170 1.00 22.11 O ATOM 353 OD2 ASP A 24 26.672 28.760 16.287 1.00 12.45 O ATOM 0 H ASP A 24 27.362 24.677 13.999 1.00 52.02 H new ATOM 0 HA ASP A 24 28.759 27.165 13.750 1.00 2.12 H new ATOM 0 HB2 ASP A 24 26.254 26.844 13.786 1.00 11.55 H new ATOM 0 HB3 ASP A 24 26.371 26.405 15.479 1.00 11.55 H new ATOM 358 N LEU A 25 29.065 25.434 16.490 1.00 31.30 N ATOM 359 CA LEU A 25 29.774 25.346 17.762 1.00 61.32 C ATOM 360 C LEU A 25 31.277 25.207 17.539 1.00 53.11 C ATOM 361 O LEU A 25 32.076 25.505 18.427 1.00 71.32 O ATOM 362 CB LEU A 25 29.256 24.159 18.576 1.00 22.20 C ATOM 363 CG LEU A 25 28.571 24.501 19.899 1.00 33.34 C ATOM 364 CD1 LEU A 25 27.478 25.536 19.683 1.00 73.34 C ATOM 365 CD2 LEU A 25 27.999 23.246 20.544 1.00 44.11 C ATOM 0 H LEU A 25 28.597 24.573 16.208 1.00 31.30 H new ATOM 0 HA LEU A 25 29.591 26.266 18.316 1.00 61.32 H new ATOM 0 HB2 LEU A 25 28.552 23.601 17.959 1.00 22.20 H new ATOM 0 HB3 LEU A 25 30.094 23.494 18.785 1.00 22.20 H new ATOM 0 HG LEU A 25 29.316 24.925 20.572 1.00 33.34 H new ATOM 0 HD11 LEU A 25 27.002 25.767 20.636 1.00 73.34 H new ATOM 0 HD12 LEU A 25 27.914 26.444 19.266 1.00 73.34 H new ATOM 0 HD13 LEU A 25 26.734 25.140 18.992 1.00 73.34 H new ATOM 0 HD21 LEU A 25 27.515 23.509 21.485 1.00 44.11 H new ATOM 0 HD22 LEU A 25 27.268 22.793 19.874 1.00 44.11 H new ATOM 0 HD23 LEU A 25 28.804 22.536 20.736 1.00 44.11 H new ATOM 377 N ARG A 26 31.654 24.756 16.347 1.00 33.42 N ATOM 378 CA ARG A 26 33.060 24.579 16.007 1.00 24.22 C ATOM 379 C ARG A 26 33.565 25.741 15.157 1.00 15.41 C ATOM 380 O ARG A 26 34.745 26.087 15.198 1.00 4.23 O ATOM 381 CB ARG A 26 33.264 23.260 15.259 1.00 4.12 C ATOM 382 CG ARG A 26 32.858 23.321 13.796 1.00 74.40 C ATOM 383 CD ARG A 26 33.247 22.050 13.057 1.00 52.04 C ATOM 384 NE ARG A 26 32.800 22.067 11.666 1.00 2.32 N ATOM 385 CZ ARG A 26 33.452 22.693 10.693 1.00 50.24 C ATOM 386 NH1 ARG A 26 34.574 23.349 10.956 1.00 15.43 N ATOM 387 NH2 ARG A 26 32.982 22.663 9.452 1.00 43.20 N ATOM 0 H ARG A 26 31.005 24.507 15.601 1.00 33.42 H new ATOM 0 HA ARG A 26 33.631 24.555 16.935 1.00 24.22 H new ATOM 0 HB2 ARG A 26 34.314 22.974 15.324 1.00 4.12 H new ATOM 0 HB3 ARG A 26 32.689 22.478 15.755 1.00 4.12 H new ATOM 0 HG2 ARG A 26 31.781 23.471 13.722 1.00 74.40 H new ATOM 0 HG3 ARG A 26 33.333 24.179 13.321 1.00 74.40 H new ATOM 0 HD2 ARG A 26 34.330 21.929 13.088 1.00 52.04 H new ATOM 0 HD3 ARG A 26 32.815 21.188 13.566 1.00 52.04 H new ATOM 0 HE ARG A 26 31.941 21.571 11.429 1.00 2.32 H new ATOM 0 HH11 ARG A 26 34.939 23.374 11.908 1.00 15.43 H new ATOM 0 HH12 ARG A 26 35.072 23.829 10.206 1.00 15.43 H new ATOM 0 HH21 ARG A 26 32.120 22.159 9.245 1.00 43.20 H new ATOM 0 HH22 ARG A 26 33.483 23.144 8.705 1.00 43.20 H new ATOM 401 N ASP A 27 32.662 26.340 14.388 1.00 70.44 N ATOM 402 CA ASP A 27 33.015 27.464 13.528 1.00 74.40 C ATOM 403 C ASP A 27 33.746 28.544 14.319 1.00 62.24 C ATOM 404 O ASP A 27 34.720 29.125 13.839 1.00 25.24 O ATOM 405 CB ASP A 27 31.760 28.050 12.879 1.00 11.43 C ATOM 406 CG ASP A 27 31.966 29.475 12.404 1.00 2.21 C ATOM 407 OD1 ASP A 27 31.781 30.405 13.217 1.00 30.03 O ATOM 408 OD2 ASP A 27 32.314 29.660 11.219 1.00 13.52 O ATOM 0 H ASP A 27 31.681 26.066 14.343 1.00 70.44 H new ATOM 0 HA ASP A 27 33.681 27.098 12.747 1.00 74.40 H new ATOM 0 HB2 ASP A 27 31.467 27.427 12.034 1.00 11.43 H new ATOM 0 HB3 ASP A 27 30.938 28.024 13.595 1.00 11.43 H new ATOM 413 N ILE A 28 33.269 28.808 15.530 1.00 4.13 N ATOM 414 CA ILE A 28 33.878 29.818 16.387 1.00 44.44 C ATOM 415 C ILE A 28 35.355 29.521 16.622 1.00 4.53 C ATOM 416 O ILE A 28 36.143 30.423 16.908 1.00 73.33 O ATOM 417 CB ILE A 28 33.161 29.910 17.747 1.00 44.04 C ATOM 418 CG1 ILE A 28 31.659 30.113 17.543 1.00 53.53 C ATOM 419 CG2 ILE A 28 33.747 31.041 18.579 1.00 55.44 C ATOM 420 CD1 ILE A 28 31.320 31.345 16.733 1.00 40.40 C ATOM 0 H ILE A 28 32.463 28.337 15.940 1.00 4.13 H new ATOM 0 HA ILE A 28 33.780 30.772 15.869 1.00 44.44 H new ATOM 0 HB ILE A 28 33.312 28.974 18.285 1.00 44.04 H new ATOM 0 HG12 ILE A 28 31.246 29.236 17.045 1.00 53.53 H new ATOM 0 HG13 ILE A 28 31.175 30.184 18.517 1.00 53.53 H new ATOM 0 HG21 ILE A 28 33.230 31.093 19.537 1.00 55.44 H new ATOM 0 HG22 ILE A 28 34.808 30.856 18.749 1.00 55.44 H new ATOM 0 HG23 ILE A 28 33.624 31.985 18.048 1.00 55.44 H new ATOM 0 HD11 ILE A 28 30.238 31.425 16.628 1.00 40.40 H new ATOM 0 HD12 ILE A 28 31.702 32.231 17.241 1.00 40.40 H new ATOM 0 HD13 ILE A 28 31.775 31.268 15.746 1.00 40.40 H new ATOM 432 N GLY A 29 35.725 28.250 16.499 1.00 41.21 N ATOM 433 CA GLY A 29 37.107 27.857 16.700 1.00 24.20 C ATOM 434 C GLY A 29 37.911 27.884 15.415 1.00 51.30 C ATOM 435 O GLY A 29 39.121 27.655 15.427 1.00 52.42 O ATOM 0 H GLY A 29 35.092 27.486 16.264 1.00 41.21 H new ATOM 0 HA2 GLY A 29 37.569 28.524 17.428 1.00 24.20 H new ATOM 0 HA3 GLY A 29 37.138 26.853 17.123 1.00 24.20 H new ATOM 439 N ILE A 30 37.238 28.163 14.304 1.00 53.30 N ATOM 440 CA ILE A 30 37.897 28.219 13.005 1.00 2.03 C ATOM 441 C ILE A 30 38.157 29.661 12.582 1.00 23.22 C ATOM 442 O ILE A 30 39.145 29.952 11.907 1.00 34.12 O ATOM 443 CB ILE A 30 37.060 27.520 11.918 1.00 33.12 C ATOM 444 CG1 ILE A 30 36.154 26.458 12.545 1.00 22.14 C ATOM 445 CG2 ILE A 30 37.968 26.897 10.869 1.00 61.31 C ATOM 446 CD1 ILE A 30 36.914 25.352 13.244 1.00 10.21 C ATOM 0 H ILE A 30 36.236 28.354 14.277 1.00 53.30 H new ATOM 0 HA ILE A 30 38.848 27.697 13.111 1.00 2.03 H new ATOM 0 HB ILE A 30 36.431 28.265 11.430 1.00 33.12 H new ATOM 0 HG12 ILE A 30 35.487 26.938 13.261 1.00 22.14 H new ATOM 0 HG13 ILE A 30 35.527 26.022 11.767 1.00 22.14 H new ATOM 0 HG21 ILE A 30 37.361 26.407 10.108 1.00 61.31 H new ATOM 0 HG22 ILE A 30 38.574 27.675 10.405 1.00 61.31 H new ATOM 0 HG23 ILE A 30 38.620 26.163 11.342 1.00 61.31 H new ATOM 0 HD11 ILE A 30 36.209 24.635 13.665 1.00 10.21 H new ATOM 0 HD12 ILE A 30 37.561 24.846 12.528 1.00 10.21 H new ATOM 0 HD13 ILE A 30 37.520 25.777 14.044 1.00 10.21 H new ATOM 458 N SER A 31 37.265 30.560 12.985 1.00 3.12 N ATOM 459 CA SER A 31 37.397 31.972 12.646 1.00 11.23 C ATOM 460 C SER A 31 37.952 32.765 13.826 1.00 31.41 C ATOM 461 O SER A 31 38.108 33.983 13.751 1.00 45.42 O ATOM 462 CB SER A 31 36.043 32.546 12.224 1.00 33.52 C ATOM 463 OG SER A 31 36.054 32.928 10.860 1.00 50.52 O ATOM 0 H SER A 31 36.443 30.336 13.546 1.00 3.12 H new ATOM 0 HA SER A 31 38.095 32.056 11.813 1.00 11.23 H new ATOM 0 HB2 SER A 31 35.262 31.804 12.391 1.00 33.52 H new ATOM 0 HB3 SER A 31 35.801 33.409 12.845 1.00 33.52 H new ATOM 0 HG SER A 31 35.177 33.290 10.615 1.00 50.52 H new ATOM 469 N ASP A 32 38.247 32.063 14.915 1.00 43.22 N ATOM 470 CA ASP A 32 38.786 32.699 16.111 1.00 10.44 C ATOM 471 C ASP A 32 39.979 33.586 15.766 1.00 74.44 C ATOM 472 O ASP A 32 40.696 33.351 14.793 1.00 41.10 O ATOM 473 CB ASP A 32 39.201 31.641 17.135 1.00 51.13 C ATOM 474 CG ASP A 32 38.434 31.763 18.437 1.00 5.31 C ATOM 475 OD1 ASP A 32 37.271 32.216 18.401 1.00 71.10 O ATOM 476 OD2 ASP A 32 38.998 31.405 19.492 1.00 11.53 O ATOM 0 H ASP A 32 38.122 31.054 14.994 1.00 43.22 H new ATOM 0 HA ASP A 32 38.004 33.324 16.542 1.00 10.44 H new ATOM 0 HB2 ASP A 32 39.040 30.649 16.713 1.00 51.13 H new ATOM 0 HB3 ASP A 32 40.268 31.733 17.336 1.00 51.13 H new ATOM 481 N PRO A 33 40.196 34.630 16.579 1.00 21.52 N ATOM 482 CA PRO A 33 41.301 35.572 16.379 1.00 14.32 C ATOM 483 C PRO A 33 42.660 34.942 16.664 1.00 74.02 C ATOM 484 O PRO A 33 43.608 35.120 15.900 1.00 71.11 O ATOM 485 CB PRO A 33 41.005 36.684 17.389 1.00 50.33 C ATOM 486 CG PRO A 33 40.196 36.025 18.452 1.00 54.41 C ATOM 487 CD PRO A 33 39.381 34.970 17.757 1.00 32.54 C ATOM 0 HA PRO A 33 41.360 35.918 15.347 1.00 14.32 H new ATOM 0 HB2 PRO A 33 41.925 37.105 17.795 1.00 50.33 H new ATOM 0 HB3 PRO A 33 40.457 37.504 16.925 1.00 50.33 H new ATOM 0 HG2 PRO A 33 40.838 35.583 19.214 1.00 54.41 H new ATOM 0 HG3 PRO A 33 39.553 36.746 18.956 1.00 54.41 H new ATOM 0 HD2 PRO A 33 39.218 34.103 18.396 1.00 32.54 H new ATOM 0 HD3 PRO A 33 38.398 35.345 17.471 1.00 32.54 H new ATOM 495 N GLN A 34 42.746 34.205 17.767 1.00 53.14 N ATOM 496 CA GLN A 34 43.990 33.549 18.151 1.00 73.20 C ATOM 497 C GLN A 34 44.542 32.713 17.001 1.00 21.11 C ATOM 498 O GLN A 34 45.749 32.485 16.910 1.00 73.35 O ATOM 499 CB GLN A 34 43.766 32.664 19.379 1.00 41.13 C ATOM 500 CG GLN A 34 43.563 33.449 20.665 1.00 64.50 C ATOM 501 CD GLN A 34 43.121 32.572 21.820 1.00 72.43 C ATOM 502 OE1 GLN A 34 43.936 32.146 22.639 1.00 15.21 O ATOM 503 NE2 GLN A 34 41.824 32.296 21.891 1.00 53.41 N ATOM 0 H GLN A 34 41.970 34.047 18.410 1.00 53.14 H new ATOM 0 HA GLN A 34 44.718 34.322 18.396 1.00 73.20 H new ATOM 0 HB2 GLN A 34 42.895 32.032 19.207 1.00 41.13 H new ATOM 0 HB3 GLN A 34 44.622 32.000 19.499 1.00 41.13 H new ATOM 0 HG2 GLN A 34 44.493 33.951 20.930 1.00 64.50 H new ATOM 0 HG3 GLN A 34 42.817 34.226 20.498 1.00 64.50 H new ATOM 0 HE21 GLN A 34 41.184 32.670 21.191 1.00 53.41 H new ATOM 0 HE22 GLN A 34 41.468 31.710 22.646 1.00 53.41 H new ATOM 512 N HIS A 35 43.651 32.258 16.125 1.00 4.24 N ATOM 513 CA HIS A 35 44.050 31.447 14.980 1.00 2.25 C ATOM 514 C HIS A 35 45.189 32.112 14.214 1.00 44.30 C ATOM 515 O HIS A 35 46.186 31.470 13.883 1.00 21.22 O ATOM 516 CB HIS A 35 42.858 31.220 14.050 1.00 64.30 C ATOM 517 CG HIS A 35 42.760 29.817 13.535 1.00 33.32 C ATOM 518 ND1 HIS A 35 41.619 29.308 12.950 1.00 44.21 N ATOM 519 CD2 HIS A 35 43.669 28.814 13.519 1.00 74.32 C ATOM 520 CE1 HIS A 35 41.830 28.053 12.597 1.00 25.34 C ATOM 521 NE2 HIS A 35 43.067 27.728 12.931 1.00 14.41 N ATOM 0 H HIS A 35 42.649 32.437 16.186 1.00 4.24 H new ATOM 0 HA HIS A 35 44.400 30.484 15.352 1.00 2.25 H new ATOM 0 HB2 HIS A 35 41.940 31.468 14.582 1.00 64.30 H new ATOM 0 HB3 HIS A 35 42.931 31.904 13.205 1.00 64.30 H new ATOM 0 HD1 HIS A 35 40.748 29.821 12.812 1.00 44.21 H new ATOM 0 HD2 HIS A 35 44.679 28.859 13.898 1.00 74.32 H new ATOM 0 HE1 HIS A 35 41.114 27.403 12.117 1.00 25.34 H new ATOM 529 N ARG A 36 45.034 33.402 13.934 1.00 2.33 N ATOM 530 CA ARG A 36 46.049 34.153 13.205 1.00 11.41 C ATOM 531 C ARG A 36 47.367 34.175 13.974 1.00 14.22 C ATOM 532 O ARG A 36 48.443 34.233 13.379 1.00 31.14 O ATOM 533 CB ARG A 36 45.571 35.584 12.951 1.00 15.23 C ATOM 534 CG ARG A 36 44.516 35.689 11.862 1.00 51.52 C ATOM 535 CD ARG A 36 45.129 35.544 10.478 1.00 75.14 C ATOM 536 NE ARG A 36 45.618 36.818 9.959 1.00 50.32 N ATOM 537 CZ ARG A 36 46.475 36.920 8.949 1.00 53.32 C ATOM 538 NH1 ARG A 36 46.934 35.829 8.352 1.00 51.11 N ATOM 539 NH2 ARG A 36 46.873 38.116 8.534 1.00 65.24 N ATOM 0 H ARG A 36 44.215 33.949 14.201 1.00 2.33 H new ATOM 0 HA ARG A 36 46.214 33.657 12.249 1.00 11.41 H new ATOM 0 HB2 ARG A 36 45.167 35.993 13.877 1.00 15.23 H new ATOM 0 HB3 ARG A 36 46.427 36.201 12.677 1.00 15.23 H new ATOM 0 HG2 ARG A 36 43.761 34.917 12.010 1.00 51.52 H new ATOM 0 HG3 ARG A 36 44.008 36.650 11.937 1.00 51.52 H new ATOM 0 HD2 ARG A 36 45.951 34.830 10.519 1.00 75.14 H new ATOM 0 HD3 ARG A 36 44.386 35.135 9.794 1.00 75.14 H new ATOM 0 HE ARG A 36 45.283 37.677 10.396 1.00 50.32 H new ATOM 0 HH11 ARG A 36 46.629 34.908 8.668 1.00 51.11 H new ATOM 0 HH12 ARG A 36 47.592 35.910 7.577 1.00 51.11 H new ATOM 0 HH21 ARG A 36 46.521 38.957 8.991 1.00 65.24 H new ATOM 0 HH22 ARG A 36 47.531 38.194 7.759 1.00 65.24 H new ATOM 553 N ARG A 37 47.273 34.129 15.299 1.00 3.21 N ATOM 554 CA ARG A 37 48.458 34.145 16.149 1.00 15.54 C ATOM 555 C ARG A 37 49.117 32.770 16.189 1.00 2.11 C ATOM 556 O ARG A 37 50.339 32.658 16.292 1.00 10.13 O ATOM 557 CB ARG A 37 48.088 34.587 17.567 1.00 72.33 C ATOM 558 CG ARG A 37 48.466 36.026 17.875 1.00 53.45 C ATOM 559 CD ARG A 37 49.027 36.167 19.281 1.00 72.41 C ATOM 560 NE ARG A 37 49.253 37.563 19.643 1.00 1.12 N ATOM 561 CZ ARG A 37 50.316 38.259 19.257 1.00 4.52 C ATOM 562 NH1 ARG A 37 51.246 37.692 18.501 1.00 54.15 N ATOM 563 NH2 ARG A 37 50.452 39.526 19.628 1.00 55.54 N ATOM 0 H ARG A 37 46.390 34.080 15.807 1.00 3.21 H new ATOM 0 HA ARG A 37 49.168 34.857 15.727 1.00 15.54 H new ATOM 0 HB2 ARG A 37 47.014 34.464 17.708 1.00 72.33 H new ATOM 0 HB3 ARG A 37 48.581 33.930 18.283 1.00 72.33 H new ATOM 0 HG2 ARG A 37 49.204 36.372 17.151 1.00 53.45 H new ATOM 0 HG3 ARG A 37 47.589 36.665 17.766 1.00 53.45 H new ATOM 0 HD2 ARG A 37 48.337 35.715 19.993 1.00 72.41 H new ATOM 0 HD3 ARG A 37 49.965 35.617 19.354 1.00 72.41 H new ATOM 0 HE ARG A 37 48.556 38.029 20.224 1.00 1.12 H new ATOM 0 HH11 ARG A 37 51.146 36.718 18.214 1.00 54.15 H new ATOM 0 HH12 ARG A 37 52.061 38.230 18.206 1.00 54.15 H new ATOM 0 HH21 ARG A 37 49.740 39.966 20.210 1.00 55.54 H new ATOM 0 HH22 ARG A 37 51.269 40.060 19.331 1.00 55.54 H new ATOM 577 N LYS A 38 48.300 31.725 16.107 1.00 44.41 N ATOM 578 CA LYS A 38 48.803 30.357 16.133 1.00 71.25 C ATOM 579 C LYS A 38 49.292 29.931 14.752 1.00 74.32 C ATOM 580 O LYS A 38 50.108 29.017 14.626 1.00 71.14 O ATOM 581 CB LYS A 38 47.711 29.400 16.617 1.00 63.23 C ATOM 582 CG LYS A 38 47.596 29.324 18.129 1.00 22.33 C ATOM 583 CD LYS A 38 46.711 28.167 18.564 1.00 44.33 C ATOM 584 CE LYS A 38 45.244 28.567 18.590 1.00 42.50 C ATOM 585 NZ LYS A 38 44.349 27.412 18.308 1.00 71.55 N ATOM 0 H LYS A 38 47.286 31.800 16.022 1.00 44.41 H new ATOM 0 HA LYS A 38 49.644 30.318 16.825 1.00 71.25 H new ATOM 0 HB2 LYS A 38 46.753 29.716 16.204 1.00 63.23 H new ATOM 0 HB3 LYS A 38 47.914 28.403 16.226 1.00 63.23 H new ATOM 0 HG2 LYS A 38 48.588 29.208 18.565 1.00 22.33 H new ATOM 0 HG3 LYS A 38 47.187 30.259 18.511 1.00 22.33 H new ATOM 0 HD2 LYS A 38 46.848 27.327 17.883 1.00 44.33 H new ATOM 0 HD3 LYS A 38 47.014 27.828 19.554 1.00 44.33 H new ATOM 0 HE2 LYS A 38 44.999 28.986 19.566 1.00 42.50 H new ATOM 0 HE3 LYS A 38 45.068 29.351 17.853 1.00 42.50 H new ATOM 0 HZ1 LYS A 38 43.358 27.726 18.335 1.00 71.55 H new ATOM 0 HZ2 LYS A 38 44.565 27.027 17.366 1.00 71.55 H new ATOM 0 HZ3 LYS A 38 44.498 26.674 19.026 1.00 71.55 H new ATOM 599 N LEU A 39 48.789 30.598 13.719 1.00 12.44 N ATOM 600 CA LEU A 39 49.176 30.290 12.347 1.00 35.20 C ATOM 601 C LEU A 39 50.392 31.109 11.927 1.00 72.32 C ATOM 602 O LEU A 39 51.119 30.733 11.006 1.00 73.00 O ATOM 603 CB LEU A 39 48.010 30.561 11.394 1.00 12.25 C ATOM 604 CG LEU A 39 47.829 29.560 10.253 1.00 40.44 C ATOM 605 CD1 LEU A 39 49.041 29.574 9.334 1.00 53.53 C ATOM 606 CD2 LEU A 39 47.590 28.162 10.802 1.00 24.42 C ATOM 0 H LEU A 39 48.112 31.356 13.806 1.00 12.44 H new ATOM 0 HA LEU A 39 49.439 29.233 12.298 1.00 35.20 H new ATOM 0 HB2 LEU A 39 47.089 30.587 11.977 1.00 12.25 H new ATOM 0 HB3 LEU A 39 48.143 31.553 10.963 1.00 12.25 H new ATOM 0 HG LEU A 39 46.955 29.854 9.673 1.00 40.44 H new ATOM 0 HD11 LEU A 39 48.895 28.855 8.528 1.00 53.53 H new ATOM 0 HD12 LEU A 39 49.167 30.571 8.913 1.00 53.53 H new ATOM 0 HD13 LEU A 39 49.932 29.305 9.902 1.00 53.53 H new ATOM 0 HD21 LEU A 39 47.463 27.463 9.975 1.00 24.42 H new ATOM 0 HD22 LEU A 39 48.444 27.858 11.407 1.00 24.42 H new ATOM 0 HD23 LEU A 39 46.691 28.162 11.418 1.00 24.42 H new ATOM 618 N LEU A 40 50.609 32.228 12.608 1.00 11.03 N ATOM 619 CA LEU A 40 51.739 33.100 12.308 1.00 63.14 C ATOM 620 C LEU A 40 53.020 32.570 12.944 1.00 1.25 C ATOM 621 O LEU A 40 54.112 32.754 12.408 1.00 4.25 O ATOM 622 CB LEU A 40 51.459 34.520 12.803 1.00 64.22 C ATOM 623 CG LEU A 40 52.487 35.582 12.412 1.00 65.03 C ATOM 624 CD1 LEU A 40 52.043 36.318 11.157 1.00 4.55 C ATOM 625 CD2 LEU A 40 52.706 36.560 13.557 1.00 24.42 C ATOM 0 H LEU A 40 50.017 32.553 13.372 1.00 11.03 H new ATOM 0 HA LEU A 40 51.874 33.119 11.227 1.00 63.14 H new ATOM 0 HB2 LEU A 40 50.485 34.830 12.425 1.00 64.22 H new ATOM 0 HB3 LEU A 40 51.386 34.497 13.890 1.00 64.22 H new ATOM 0 HG LEU A 40 53.433 35.084 12.201 1.00 65.03 H new ATOM 0 HD11 LEU A 40 52.787 37.070 10.894 1.00 4.55 H new ATOM 0 HD12 LEU A 40 51.939 35.608 10.337 1.00 4.55 H new ATOM 0 HD13 LEU A 40 51.085 36.804 11.340 1.00 4.55 H new ATOM 0 HD21 LEU A 40 53.441 37.309 13.261 1.00 24.42 H new ATOM 0 HD22 LEU A 40 51.764 37.052 13.800 1.00 24.42 H new ATOM 0 HD23 LEU A 40 53.070 36.021 14.432 1.00 24.42 H new ATOM 637 N GLN A 41 52.877 31.911 14.089 1.00 34.54 N ATOM 638 CA GLN A 41 54.022 31.353 14.798 1.00 64.11 C ATOM 639 C GLN A 41 54.455 30.029 14.177 1.00 74.41 C ATOM 640 O GLN A 41 55.610 29.622 14.299 1.00 52.50 O ATOM 641 CB GLN A 41 53.686 31.151 16.276 1.00 34.42 C ATOM 642 CG GLN A 41 54.909 30.968 17.160 1.00 43.34 C ATOM 643 CD GLN A 41 54.839 31.791 18.431 1.00 43.53 C ATOM 644 OE1 GLN A 41 54.739 31.248 19.531 1.00 15.21 O ATOM 645 NE2 GLN A 41 54.893 33.110 18.286 1.00 52.42 N ATOM 0 H GLN A 41 51.979 31.750 14.546 1.00 34.54 H new ATOM 0 HA GLN A 41 54.848 32.060 14.714 1.00 64.11 H new ATOM 0 HB2 GLN A 41 53.117 32.010 16.631 1.00 34.42 H new ATOM 0 HB3 GLN A 41 53.041 30.278 16.377 1.00 34.42 H new ATOM 0 HG2 GLN A 41 55.011 29.914 17.419 1.00 43.34 H new ATOM 0 HG3 GLN A 41 55.802 31.246 16.600 1.00 43.34 H new ATOM 0 HE21 GLN A 41 54.976 33.518 17.355 1.00 52.42 H new ATOM 0 HE22 GLN A 41 54.852 33.715 19.106 1.00 52.42 H new ATOM 654 N ALA A 42 53.519 29.360 13.511 1.00 60.30 N ATOM 655 CA ALA A 42 53.804 28.082 12.870 1.00 52.25 C ATOM 656 C ALA A 42 54.235 28.280 11.420 1.00 24.33 C ATOM 657 O ALA A 42 55.038 27.511 10.891 1.00 34.25 O ATOM 658 CB ALA A 42 52.586 27.173 12.940 1.00 11.03 C ATOM 0 H ALA A 42 52.557 29.682 13.401 1.00 60.30 H new ATOM 0 HA ALA A 42 54.627 27.610 13.406 1.00 52.25 H new ATOM 0 HB1 ALA A 42 52.813 26.222 12.458 1.00 11.03 H new ATOM 0 HB2 ALA A 42 52.323 26.997 13.983 1.00 11.03 H new ATOM 0 HB3 ALA A 42 51.748 27.648 12.430 1.00 11.03 H new ATOM 664 N ALA A 43 53.697 29.315 10.783 1.00 24.44 N ATOM 665 CA ALA A 43 54.028 29.613 9.396 1.00 42.44 C ATOM 666 C ALA A 43 55.407 30.256 9.286 1.00 13.31 C ATOM 667 O ALA A 43 56.036 30.221 8.229 1.00 41.14 O ATOM 668 CB ALA A 43 52.971 30.521 8.784 1.00 34.45 C ATOM 0 H ALA A 43 53.030 29.961 11.206 1.00 24.44 H new ATOM 0 HA ALA A 43 54.049 28.673 8.844 1.00 42.44 H new ATOM 0 HB1 ALA A 43 53.231 30.735 7.747 1.00 34.45 H new ATOM 0 HB2 ALA A 43 52.001 30.025 8.819 1.00 34.45 H new ATOM 0 HB3 ALA A 43 52.923 31.454 9.346 1.00 34.45 H new ATOM 674 N ARG A 44 55.870 30.843 10.385 1.00 53.53 N ATOM 675 CA ARG A 44 57.173 31.496 10.411 1.00 41.12 C ATOM 676 C ARG A 44 58.296 30.474 10.260 1.00 70.10 C ATOM 677 O ARG A 44 59.299 30.773 9.614 1.00 24.43 O ATOM 678 CB ARG A 44 57.351 32.276 11.715 1.00 73.11 C ATOM 679 CG ARG A 44 58.045 33.616 11.534 1.00 62.34 C ATOM 680 CD ARG A 44 58.176 34.359 12.854 1.00 72.30 C ATOM 681 NE ARG A 44 59.474 34.132 13.483 1.00 11.15 N ATOM 682 CZ ARG A 44 59.739 34.434 14.750 1.00 63.43 C ATOM 683 NH1 ARG A 44 58.801 34.970 15.517 1.00 1.54 N ATOM 684 NH2 ARG A 44 60.945 34.197 15.251 1.00 41.45 N ATOM 0 H ARG A 44 55.362 30.880 11.269 1.00 53.53 H new ATOM 0 HA ARG A 44 57.220 32.190 9.572 1.00 41.12 H new ATOM 0 HB2 ARG A 44 56.372 32.441 12.166 1.00 73.11 H new ATOM 0 HB3 ARG A 44 57.926 31.670 12.415 1.00 73.11 H new ATOM 0 HG2 ARG A 44 59.034 33.459 11.104 1.00 62.34 H new ATOM 0 HG3 ARG A 44 57.483 34.225 10.827 1.00 62.34 H new ATOM 0 HD2 ARG A 44 58.037 35.427 12.684 1.00 72.30 H new ATOM 0 HD3 ARG A 44 57.384 34.038 13.531 1.00 72.30 H new ATOM 0 HE ARG A 44 60.218 33.719 12.920 1.00 11.15 H new ATOM 0 HH11 ARG A 44 57.873 35.152 15.136 1.00 1.54 H new ATOM 0 HH12 ARG A 44 59.007 35.201 16.489 1.00 1.54 H new ATOM 0 HH21 ARG A 44 61.669 33.783 14.664 1.00 41.45 H new ATOM 0 HH22 ARG A 44 61.148 34.429 16.223 1.00 41.45 H new HETATM 698 N NH2 A 45 58.105 29.304 10.852 1.00 4.14 N TER 701 NH2 A 45