USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 275 hydrogens (2 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 1 TYR N :NH3+ 144:sc= 0.11 (180deg=0) USER MOD Set 1.2: A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 39:sc= 1.1 USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=-0.063) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.022) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -1.1 X(o=-1.1,f=-1) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.069 X(o=-0.069,f=-0.55) USER MOD Single : A 32 THR OG1 : rot 13:sc= 1.2 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -15.198 11.560 -15.555 1.00 0.00 N ATOM 2 CA TYR A 1 -14.450 11.210 -16.770 1.00 0.00 C ATOM 3 C TYR A 1 -12.960 11.475 -16.577 1.00 0.00 C ATOM 4 O TYR A 1 -12.629 12.331 -15.752 1.00 0.00 O ATOM 5 CB TYR A 1 -14.986 11.978 -17.988 1.00 0.00 C ATOM 6 CG TYR A 1 -16.240 11.347 -18.546 1.00 0.00 C ATOM 7 CD1 TYR A 1 -16.218 9.982 -18.927 1.00 0.00 C ATOM 8 CD2 TYR A 1 -17.420 12.099 -18.708 1.00 0.00 C ATOM 9 CE1 TYR A 1 -17.379 9.367 -19.419 1.00 0.00 C ATOM 10 CE2 TYR A 1 -18.583 11.483 -19.212 1.00 0.00 C ATOM 11 CZ TYR A 1 -18.570 10.113 -19.552 1.00 0.00 C ATOM 12 OH TYR A 1 -19.704 9.513 -19.992 1.00 0.00 O ATOM 0 H1 TYR A 1 -16.120 11.961 -15.819 1.00 0.00 H new ATOM 0 H2 TYR A 1 -15.344 10.706 -14.979 1.00 0.00 H new ATOM 0 H3 TYR A 1 -14.660 12.260 -15.006 1.00 0.00 H new ATOM 0 HA TYR A 1 -14.589 10.145 -16.958 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -15.194 13.009 -17.704 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -14.220 12.010 -18.763 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -15.304 9.413 -18.838 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -17.433 13.147 -18.446 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -17.362 8.323 -19.696 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -19.487 12.061 -19.338 1.00 0.00 H new ATOM 0 HH TYR A 1 -20.431 10.170 -20.024 1.00 0.00 H new ATOM 24 N PRO A 2 -12.078 10.780 -17.331 1.00 0.00 N ATOM 25 CA PRO A 2 -10.625 10.985 -17.332 1.00 0.00 C ATOM 26 C PRO A 2 -10.206 12.292 -18.047 1.00 0.00 C ATOM 27 O PRO A 2 -9.320 12.311 -18.895 1.00 0.00 O ATOM 28 CB PRO A 2 -10.052 9.703 -17.962 1.00 0.00 C ATOM 29 CG PRO A 2 -11.168 9.144 -18.842 1.00 0.00 C ATOM 30 CD PRO A 2 -12.455 9.742 -18.284 1.00 0.00 C ATOM 0 HA PRO A 2 -10.225 11.133 -16.329 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -9.160 9.920 -18.550 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -9.761 8.985 -17.195 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -11.024 9.424 -19.886 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -11.191 8.055 -18.804 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -13.063 10.160 -19.086 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -13.055 8.974 -17.797 1.00 0.00 H new ATOM 38 N SER A 3 -10.859 13.409 -17.696 1.00 0.00 N ATOM 39 CA SER A 3 -10.601 14.740 -18.251 1.00 0.00 C ATOM 40 C SER A 3 -11.229 15.813 -17.355 1.00 0.00 C ATOM 41 O SER A 3 -12.391 16.188 -17.548 1.00 0.00 O ATOM 42 CB SER A 3 -11.120 14.847 -19.699 1.00 0.00 C ATOM 43 OG SER A 3 -12.533 14.764 -19.750 1.00 0.00 O ATOM 0 H SER A 3 -11.602 13.408 -16.998 1.00 0.00 H new ATOM 0 HA SER A 3 -9.524 14.902 -18.280 1.00 0.00 H new ATOM 0 HB2 SER A 3 -10.794 15.791 -20.135 1.00 0.00 H new ATOM 0 HB3 SER A 3 -10.685 14.050 -20.303 1.00 0.00 H new ATOM 0 HG SER A 3 -12.917 15.255 -18.994 1.00 0.00 H new ATOM 49 N LYS A 4 -10.479 16.281 -16.348 1.00 0.00 N ATOM 50 CA LYS A 4 -10.897 17.322 -15.420 1.00 0.00 C ATOM 51 C LYS A 4 -9.732 18.277 -15.093 1.00 0.00 C ATOM 52 O LYS A 4 -8.580 17.916 -15.348 1.00 0.00 O ATOM 53 CB LYS A 4 -11.486 16.659 -14.156 1.00 0.00 C ATOM 54 CG LYS A 4 -13.022 16.503 -14.232 1.00 0.00 C ATOM 55 CD LYS A 4 -13.503 15.054 -14.049 1.00 0.00 C ATOM 56 CE LYS A 4 -14.860 15.009 -13.328 1.00 0.00 C ATOM 57 NZ LYS A 4 -16.019 15.134 -14.245 1.00 0.00 N ATOM 0 H LYS A 4 -9.540 15.931 -16.158 1.00 0.00 H new ATOM 0 HA LYS A 4 -11.671 17.936 -15.880 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -11.031 15.678 -14.018 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -11.227 17.256 -13.282 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -13.481 17.129 -13.466 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -13.369 16.873 -15.197 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -13.588 14.570 -15.022 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -12.765 14.492 -13.477 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -14.940 14.071 -12.779 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -14.899 15.813 -12.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -16.902 15.096 -13.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -15.965 16.041 -14.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -16.004 14.353 -14.931 1.00 0.00 H new ATOM 71 N PRO A 5 -10.029 19.487 -14.560 1.00 0.00 N ATOM 72 CA PRO A 5 -9.011 20.458 -14.176 1.00 0.00 C ATOM 73 C PRO A 5 -8.202 19.985 -12.954 1.00 0.00 C ATOM 74 O PRO A 5 -8.356 18.847 -12.502 1.00 0.00 O ATOM 75 CB PRO A 5 -9.767 21.777 -13.943 1.00 0.00 C ATOM 76 CG PRO A 5 -11.227 21.391 -13.708 1.00 0.00 C ATOM 77 CD PRO A 5 -11.365 19.961 -14.222 1.00 0.00 C ATOM 0 HA PRO A 5 -8.256 20.589 -14.951 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -9.362 22.312 -13.084 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -9.672 22.438 -14.804 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -11.483 21.453 -12.650 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -11.900 22.064 -14.239 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -11.818 19.323 -13.463 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -12.016 19.929 -15.096 1.00 0.00 H new ATOM 85 N ASP A 6 -7.311 20.841 -12.441 1.00 0.00 N ATOM 86 CA ASP A 6 -6.590 20.606 -11.187 1.00 0.00 C ATOM 87 C ASP A 6 -7.528 20.080 -10.090 1.00 0.00 C ATOM 88 O ASP A 6 -8.582 20.655 -9.803 1.00 0.00 O ATOM 89 CB ASP A 6 -5.824 21.868 -10.757 1.00 0.00 C ATOM 90 CG ASP A 6 -6.692 23.131 -10.737 1.00 0.00 C ATOM 91 OD1 ASP A 6 -6.894 23.685 -11.843 1.00 0.00 O ATOM 92 OD2 ASP A 6 -7.122 23.538 -9.637 1.00 0.00 O ATOM 0 H ASP A 6 -7.069 21.724 -12.890 1.00 0.00 H new ATOM 0 HA ASP A 6 -5.850 19.824 -11.356 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -5.405 21.709 -9.763 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.985 22.024 -11.435 1.00 0.00 H new ATOM 97 N ASN A 7 -7.151 18.940 -9.501 1.00 0.00 N ATOM 98 CA ASN A 7 -7.892 18.312 -8.419 1.00 0.00 C ATOM 99 C ASN A 7 -7.122 18.519 -7.105 1.00 0.00 C ATOM 100 O ASN A 7 -5.940 18.160 -7.060 1.00 0.00 O ATOM 101 CB ASN A 7 -8.115 16.820 -8.703 1.00 0.00 C ATOM 102 CG ASN A 7 -9.275 16.594 -9.659 1.00 0.00 C ATOM 103 OD1 ASN A 7 -10.410 16.952 -9.389 1.00 0.00 O ATOM 104 ND2 ASN A 7 -9.046 15.951 -10.779 1.00 0.00 N ATOM 0 H ASN A 7 -6.312 18.427 -9.771 1.00 0.00 H new ATOM 0 HA ASN A 7 -8.876 18.773 -8.335 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -7.207 16.391 -9.126 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -8.309 16.297 -7.767 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -9.815 15.752 -11.419 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -8.099 15.650 -11.010 1.00 0.00 H new ATOM 111 N PRO A 8 -7.771 19.028 -6.040 1.00 0.00 N ATOM 112 CA PRO A 8 -7.184 19.160 -4.704 1.00 0.00 C ATOM 113 C PRO A 8 -7.076 17.783 -4.013 1.00 0.00 C ATOM 114 O PRO A 8 -7.686 17.533 -2.982 1.00 0.00 O ATOM 115 CB PRO A 8 -8.080 20.166 -3.983 1.00 0.00 C ATOM 116 CG PRO A 8 -9.450 20.036 -4.645 1.00 0.00 C ATOM 117 CD PRO A 8 -9.163 19.462 -6.026 1.00 0.00 C ATOM 0 HA PRO A 8 -6.156 19.522 -4.712 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -8.137 19.948 -2.917 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.691 21.179 -4.081 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -10.105 19.380 -4.072 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.949 21.003 -4.714 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -9.828 18.625 -6.239 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -9.338 20.212 -6.797 1.00 0.00 H new ATOM 125 N GLY A 9 -6.296 16.879 -4.628 1.00 0.00 N ATOM 126 CA GLY A 9 -5.950 15.550 -4.124 1.00 0.00 C ATOM 127 C GLY A 9 -4.481 15.515 -3.709 1.00 0.00 C ATOM 128 O GLY A 9 -4.121 16.184 -2.744 1.00 0.00 O ATOM 0 H GLY A 9 -5.871 17.070 -5.535 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.583 15.299 -3.273 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.137 14.800 -4.893 1.00 0.00 H new ATOM 132 N GLU A 10 -3.644 14.796 -4.471 1.00 0.00 N ATOM 133 CA GLU A 10 -2.216 14.550 -4.201 1.00 0.00 C ATOM 134 C GLU A 10 -1.956 13.863 -2.843 1.00 0.00 C ATOM 135 O GLU A 10 -1.879 14.486 -1.795 1.00 0.00 O ATOM 136 CB GLU A 10 -1.363 15.827 -4.364 1.00 0.00 C ATOM 137 CG GLU A 10 -1.041 16.119 -5.838 1.00 0.00 C ATOM 138 CD GLU A 10 -0.087 17.315 -6.011 1.00 0.00 C ATOM 139 OE1 GLU A 10 0.911 17.385 -5.259 1.00 0.00 O ATOM 140 OE2 GLU A 10 -0.328 18.118 -6.943 1.00 0.00 O ATOM 0 H GLU A 10 -3.957 14.349 -5.333 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.896 13.841 -4.964 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.895 16.676 -3.934 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.434 15.716 -3.805 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -0.594 15.234 -6.290 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.968 16.318 -6.376 1.00 0.00 H new ATOM 147 N ASP A 11 -1.756 12.540 -2.886 1.00 0.00 N ATOM 148 CA ASP A 11 -1.570 11.702 -1.707 1.00 0.00 C ATOM 149 C ASP A 11 -0.405 10.735 -1.984 1.00 0.00 C ATOM 150 O ASP A 11 -0.524 9.840 -2.833 1.00 0.00 O ATOM 151 CB ASP A 11 -2.867 10.928 -1.377 1.00 0.00 C ATOM 152 CG ASP A 11 -4.174 11.743 -1.367 1.00 0.00 C ATOM 153 OD1 ASP A 11 -4.487 12.316 -0.298 1.00 0.00 O ATOM 154 OD2 ASP A 11 -4.901 11.712 -2.398 1.00 0.00 O ATOM 0 H ASP A 11 -1.719 12.017 -3.761 1.00 0.00 H new ATOM 0 HA ASP A 11 -1.336 12.321 -0.841 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -2.975 10.120 -2.101 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -2.747 10.465 -0.398 1.00 0.00 H new ATOM 159 N ALA A 12 0.748 10.923 -1.338 1.00 0.00 N ATOM 160 CA ALA A 12 1.884 10.009 -1.469 1.00 0.00 C ATOM 161 C ALA A 12 1.510 8.568 -1.025 1.00 0.00 C ATOM 162 O ALA A 12 0.633 8.401 -0.167 1.00 0.00 O ATOM 163 CB ALA A 12 3.105 10.548 -0.706 1.00 0.00 C ATOM 0 H ALA A 12 0.920 11.710 -0.712 1.00 0.00 H new ATOM 0 HA ALA A 12 2.153 9.952 -2.524 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.938 9.854 -0.816 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.387 11.520 -1.110 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.857 10.652 0.350 1.00 0.00 H new ATOM 169 N PRO A 13 2.192 7.521 -1.539 1.00 0.00 N ATOM 170 CA PRO A 13 1.920 6.120 -1.196 1.00 0.00 C ATOM 171 C PRO A 13 2.435 5.759 0.218 1.00 0.00 C ATOM 172 O PRO A 13 3.332 4.935 0.383 1.00 0.00 O ATOM 173 CB PRO A 13 2.535 5.301 -2.330 1.00 0.00 C ATOM 174 CG PRO A 13 3.638 6.185 -2.913 1.00 0.00 C ATOM 175 CD PRO A 13 3.255 7.612 -2.531 1.00 0.00 C ATOM 0 HA PRO A 13 0.854 5.905 -1.124 1.00 0.00 H new ATOM 0 HB2 PRO A 13 2.940 4.359 -1.960 1.00 0.00 H new ATOM 0 HB3 PRO A 13 1.789 5.053 -3.085 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.613 5.917 -2.506 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.702 6.071 -3.995 1.00 0.00 H new ATOM 0 HD2 PRO A 13 4.115 8.146 -2.126 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.918 8.168 -3.406 1.00 0.00 H new ATOM 183 N ALA A 14 1.861 6.402 1.235 1.00 0.00 N ATOM 184 CA ALA A 14 2.214 6.292 2.654 1.00 0.00 C ATOM 185 C ALA A 14 1.149 6.912 3.593 1.00 0.00 C ATOM 186 O ALA A 14 1.460 7.273 4.734 1.00 0.00 O ATOM 187 CB ALA A 14 3.618 6.892 2.856 1.00 0.00 C ATOM 0 H ALA A 14 1.091 7.053 1.083 1.00 0.00 H new ATOM 0 HA ALA A 14 2.234 5.239 2.935 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.897 6.819 3.907 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.339 6.343 2.250 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.613 7.939 2.554 1.00 0.00 H new ATOM 193 N GLU A 15 -0.114 7.031 3.149 1.00 0.00 N ATOM 194 CA GLU A 15 -1.205 7.643 3.918 1.00 0.00 C ATOM 195 C GLU A 15 -2.377 6.657 4.112 1.00 0.00 C ATOM 196 O GLU A 15 -2.151 5.506 4.491 1.00 0.00 O ATOM 197 CB GLU A 15 -1.572 8.977 3.247 1.00 0.00 C ATOM 198 CG GLU A 15 -2.204 9.929 4.269 1.00 0.00 C ATOM 199 CD GLU A 15 -3.362 10.718 3.669 1.00 0.00 C ATOM 200 OE1 GLU A 15 -4.291 10.011 3.219 1.00 0.00 O ATOM 201 OE2 GLU A 15 -3.311 11.967 3.703 1.00 0.00 O ATOM 0 H GLU A 15 -0.408 6.698 2.231 1.00 0.00 H new ATOM 0 HA GLU A 15 -0.894 7.873 4.937 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.680 9.433 2.817 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.267 8.800 2.426 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.560 9.357 5.126 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.446 10.620 4.639 1.00 0.00 H new ATOM 208 N ASP A 16 -3.620 7.092 3.872 1.00 0.00 N ATOM 209 CA ASP A 16 -4.831 6.247 3.922 1.00 0.00 C ATOM 210 C ASP A 16 -4.713 5.051 2.959 1.00 0.00 C ATOM 211 O ASP A 16 -5.154 3.934 3.245 1.00 0.00 O ATOM 212 CB ASP A 16 -6.063 7.122 3.604 1.00 0.00 C ATOM 213 CG ASP A 16 -7.376 6.607 4.215 1.00 0.00 C ATOM 214 OD1 ASP A 16 -7.413 6.408 5.446 1.00 0.00 O ATOM 215 OD2 ASP A 16 -8.348 6.448 3.443 1.00 0.00 O ATOM 0 H ASP A 16 -3.822 8.063 3.632 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.945 5.829 4.922 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -5.879 8.134 3.966 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -6.179 7.186 2.522 1.00 0.00 H new ATOM 220 N LEU A 17 -4.005 5.251 1.832 1.00 0.00 N ATOM 221 CA LEU A 17 -3.617 4.200 0.897 1.00 0.00 C ATOM 222 C LEU A 17 -2.703 3.159 1.549 1.00 0.00 C ATOM 223 O LEU A 17 -2.953 1.968 1.387 1.00 0.00 O ATOM 224 CB LEU A 17 -3.007 4.818 -0.383 1.00 0.00 C ATOM 225 CG LEU A 17 -2.021 3.944 -1.199 1.00 0.00 C ATOM 226 CD1 LEU A 17 -2.478 2.499 -1.454 1.00 0.00 C ATOM 227 CD2 LEU A 17 -1.679 4.620 -2.533 1.00 0.00 C ATOM 0 H LEU A 17 -3.683 6.176 1.547 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.514 3.656 0.601 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.827 5.105 -1.042 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.489 5.735 -0.100 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.137 3.864 -0.566 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.718 1.974 -2.032 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.625 1.990 -0.501 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.416 2.507 -2.010 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.986 3.992 -3.092 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.591 4.760 -3.114 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.217 5.589 -2.342 1.00 0.00 H new ATOM 239 N ALA A 18 -1.663 3.560 2.293 1.00 0.00 N ATOM 240 CA ALA A 18 -0.769 2.594 2.939 1.00 0.00 C ATOM 241 C ALA A 18 -1.557 1.587 3.789 1.00 0.00 C ATOM 242 O ALA A 18 -1.224 0.404 3.773 1.00 0.00 O ATOM 243 CB ALA A 18 0.301 3.314 3.773 1.00 0.00 C ATOM 0 H ALA A 18 -1.423 4.537 2.460 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.260 2.031 2.156 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.953 2.577 4.243 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.893 3.961 3.125 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.182 3.915 4.543 1.00 0.00 H new ATOM 249 N GLN A 19 -2.637 2.042 4.438 1.00 0.00 N ATOM 250 CA GLN A 19 -3.581 1.194 5.163 1.00 0.00 C ATOM 251 C GLN A 19 -4.387 0.280 4.224 1.00 0.00 C ATOM 252 O GLN A 19 -4.492 -0.915 4.484 1.00 0.00 O ATOM 253 CB GLN A 19 -4.525 2.066 6.008 1.00 0.00 C ATOM 254 CG GLN A 19 -4.943 1.298 7.270 1.00 0.00 C ATOM 255 CD GLN A 19 -6.052 1.990 8.053 1.00 0.00 C ATOM 256 OE1 GLN A 19 -7.077 2.397 7.531 1.00 0.00 O ATOM 257 NE2 GLN A 19 -5.897 2.118 9.361 1.00 0.00 N ATOM 0 H GLN A 19 -2.880 3.032 4.472 1.00 0.00 H new ATOM 0 HA GLN A 19 -3.002 0.543 5.818 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -4.028 2.996 6.284 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -5.406 2.336 5.426 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -5.276 0.299 6.987 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -4.074 1.173 7.916 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -5.045 1.782 9.809 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -6.630 2.553 9.921 1.00 0.00 H new ATOM 266 N TYR A 20 -4.921 0.814 3.118 1.00 0.00 N ATOM 267 CA TYR A 20 -5.646 0.059 2.089 1.00 0.00 C ATOM 268 C TYR A 20 -4.797 -1.068 1.493 1.00 0.00 C ATOM 269 O TYR A 20 -5.197 -2.235 1.506 1.00 0.00 O ATOM 270 CB TYR A 20 -6.094 1.021 0.981 1.00 0.00 C ATOM 271 CG TYR A 20 -6.874 0.372 -0.143 1.00 0.00 C ATOM 272 CD1 TYR A 20 -8.223 0.027 0.054 1.00 0.00 C ATOM 273 CD2 TYR A 20 -6.258 0.124 -1.390 1.00 0.00 C ATOM 274 CE1 TYR A 20 -8.968 -0.539 -0.992 1.00 0.00 C ATOM 275 CE2 TYR A 20 -7.006 -0.423 -2.450 1.00 0.00 C ATOM 276 CZ TYR A 20 -8.367 -0.749 -2.255 1.00 0.00 C ATOM 277 OH TYR A 20 -9.110 -1.244 -3.267 1.00 0.00 O ATOM 0 H TYR A 20 -4.859 1.810 2.909 1.00 0.00 H new ATOM 0 HA TYR A 20 -6.513 -0.406 2.559 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -6.707 1.805 1.425 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.213 1.505 0.561 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -8.687 0.198 1.014 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -5.212 0.354 -1.530 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -10.000 -0.814 -0.833 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -6.541 -0.593 -3.410 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.554 -1.330 -4.069 1.00 0.00 H new ATOM 287 N ALA A 21 -3.599 -0.724 1.003 1.00 0.00 N ATOM 288 CA ALA A 21 -2.654 -1.698 0.472 1.00 0.00 C ATOM 289 C ALA A 21 -2.299 -2.763 1.516 1.00 0.00 C ATOM 290 O ALA A 21 -2.106 -3.917 1.135 1.00 0.00 O ATOM 291 CB ALA A 21 -1.401 -0.987 -0.050 1.00 0.00 C ATOM 0 H ALA A 21 -3.264 0.239 0.966 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.128 -2.216 -0.362 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.702 -1.724 -0.444 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.680 -0.292 -0.842 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.928 -0.438 0.764 1.00 0.00 H new ATOM 297 N ALA A 22 -2.269 -2.401 2.807 1.00 0.00 N ATOM 298 CA ALA A 22 -2.057 -3.306 3.937 1.00 0.00 C ATOM 299 C ALA A 22 -3.253 -4.231 4.148 1.00 0.00 C ATOM 300 O ALA A 22 -3.050 -5.432 4.239 1.00 0.00 O ATOM 301 CB ALA A 22 -1.767 -2.530 5.231 1.00 0.00 C ATOM 0 H ALA A 22 -2.397 -1.432 3.099 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.187 -3.915 3.692 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.615 -3.233 6.050 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.869 -1.926 5.099 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.611 -1.880 5.463 1.00 0.00 H new ATOM 307 N ASP A 23 -4.478 -3.699 4.209 1.00 0.00 N ATOM 308 CA ASP A 23 -5.701 -4.489 4.343 1.00 0.00 C ATOM 309 C ASP A 23 -5.782 -5.524 3.227 1.00 0.00 C ATOM 310 O ASP A 23 -6.015 -6.702 3.493 1.00 0.00 O ATOM 311 CB ASP A 23 -6.944 -3.573 4.331 1.00 0.00 C ATOM 312 CG ASP A 23 -7.973 -3.942 5.408 1.00 0.00 C ATOM 313 OD1 ASP A 23 -7.543 -4.302 6.529 1.00 0.00 O ATOM 314 OD2 ASP A 23 -9.179 -3.843 5.093 1.00 0.00 O ATOM 0 H ASP A 23 -4.648 -2.694 4.166 1.00 0.00 H new ATOM 0 HA ASP A 23 -5.676 -5.012 5.299 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.628 -2.540 4.477 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.418 -3.626 3.351 1.00 0.00 H new ATOM 319 N LEU A 24 -5.500 -5.096 1.986 1.00 0.00 N ATOM 320 CA LEU A 24 -5.482 -5.992 0.845 1.00 0.00 C ATOM 321 C LEU A 24 -4.345 -7.016 0.946 1.00 0.00 C ATOM 322 O LEU A 24 -4.575 -8.196 0.678 1.00 0.00 O ATOM 323 CB LEU A 24 -5.447 -5.202 -0.476 1.00 0.00 C ATOM 324 CG LEU A 24 -6.682 -4.305 -0.761 1.00 0.00 C ATOM 325 CD1 LEU A 24 -6.861 -4.105 -2.276 1.00 0.00 C ATOM 326 CD2 LEU A 24 -8.001 -4.824 -0.172 1.00 0.00 C ATOM 0 H LEU A 24 -5.281 -4.126 1.758 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.410 -6.564 0.852 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.557 -4.573 -0.478 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.339 -5.910 -1.298 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.466 -3.362 -0.260 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -7.731 -3.474 -2.459 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -5.972 -3.626 -2.687 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -7.007 -5.073 -2.756 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -8.807 -4.134 -0.421 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -8.223 -5.807 -0.587 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -7.911 -4.900 0.912 1.00 0.00 H new ATOM 338 N ARG A 25 -3.152 -6.604 1.403 1.00 0.00 N ATOM 339 CA ARG A 25 -2.022 -7.496 1.704 1.00 0.00 C ATOM 340 C ARG A 25 -2.339 -8.513 2.795 1.00 0.00 C ATOM 341 O ARG A 25 -1.925 -9.665 2.684 1.00 0.00 O ATOM 342 CB ARG A 25 -0.785 -6.666 2.089 1.00 0.00 C ATOM 343 CG ARG A 25 0.271 -6.622 0.981 1.00 0.00 C ATOM 344 CD ARG A 25 1.456 -7.508 1.380 1.00 0.00 C ATOM 345 NE ARG A 25 2.286 -7.881 0.223 1.00 0.00 N ATOM 346 CZ ARG A 25 3.544 -8.305 0.257 1.00 0.00 C ATOM 347 NH1 ARG A 25 4.222 -8.355 1.384 1.00 0.00 N ATOM 348 NH2 ARG A 25 4.142 -8.694 -0.836 1.00 0.00 N ATOM 0 H ARG A 25 -2.942 -5.621 1.577 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.817 -8.066 0.798 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.096 -5.649 2.328 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.340 -7.084 2.992 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.157 -6.968 0.040 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.605 -5.597 0.821 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.070 -6.983 2.111 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.085 -8.411 1.865 1.00 0.00 H new ATOM 0 HE ARG A 25 1.851 -7.806 -0.697 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.782 -8.064 2.257 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.187 -8.685 1.384 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.643 -8.674 -1.725 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.108 -9.018 -0.801 1.00 0.00 H new ATOM 362 N HIS A 26 -3.053 -8.107 3.833 1.00 0.00 N ATOM 363 CA HIS A 26 -3.459 -8.946 4.949 1.00 0.00 C ATOM 364 C HIS A 26 -4.503 -9.964 4.500 1.00 0.00 C ATOM 365 O HIS A 26 -4.312 -11.158 4.723 1.00 0.00 O ATOM 366 CB HIS A 26 -3.990 -8.065 6.091 1.00 0.00 C ATOM 367 CG HIS A 26 -4.193 -8.844 7.359 1.00 0.00 C ATOM 368 ND1 HIS A 26 -3.234 -9.076 8.322 1.00 0.00 N ATOM 369 CD2 HIS A 26 -5.341 -9.476 7.753 1.00 0.00 C ATOM 370 CE1 HIS A 26 -3.793 -9.846 9.268 1.00 0.00 C ATOM 371 NE2 HIS A 26 -5.071 -10.107 8.969 1.00 0.00 N ATOM 0 H HIS A 26 -3.379 -7.145 3.924 1.00 0.00 H new ATOM 0 HA HIS A 26 -2.596 -9.502 5.316 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.290 -7.250 6.275 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -4.934 -7.612 5.789 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.281 -9.485 7.222 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.282 -10.205 10.149 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -5.723 -10.661 9.524 1.00 0.00 H new ATOM 378 N TYR A 27 -5.558 -9.493 3.817 1.00 0.00 N ATOM 379 CA TYR A 27 -6.571 -10.328 3.196 1.00 0.00 C ATOM 380 C TYR A 27 -5.910 -11.395 2.335 1.00 0.00 C ATOM 381 O TYR A 27 -6.099 -12.571 2.614 1.00 0.00 O ATOM 382 CB TYR A 27 -7.564 -9.507 2.355 1.00 0.00 C ATOM 383 CG TYR A 27 -9.000 -9.638 2.813 1.00 0.00 C ATOM 384 CD1 TYR A 27 -9.755 -10.763 2.431 1.00 0.00 C ATOM 385 CD2 TYR A 27 -9.581 -8.639 3.591 1.00 0.00 C ATOM 386 CE1 TYR A 27 -11.102 -10.881 2.821 1.00 0.00 C ATOM 387 CE2 TYR A 27 -10.925 -8.749 3.987 1.00 0.00 C ATOM 388 CZ TYR A 27 -11.690 -9.860 3.607 1.00 0.00 C ATOM 389 OH TYR A 27 -12.995 -9.954 3.968 1.00 0.00 O ATOM 0 H TYR A 27 -5.725 -8.496 3.684 1.00 0.00 H new ATOM 0 HA TYR A 27 -7.139 -10.804 3.995 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -7.275 -8.457 2.390 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -7.493 -9.823 1.314 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -9.298 -11.540 1.836 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -8.999 -7.780 3.890 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -11.682 -11.742 2.524 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -11.372 -7.971 4.589 1.00 0.00 H new ATOM 0 HH TYR A 27 -13.243 -9.173 4.506 1.00 0.00 H new ATOM 399 N ILE A 28 -5.114 -11.002 1.330 1.00 0.00 N ATOM 400 CA ILE A 28 -4.451 -11.950 0.418 1.00 0.00 C ATOM 401 C ILE A 28 -3.668 -13.008 1.189 1.00 0.00 C ATOM 402 O ILE A 28 -3.835 -14.189 0.912 1.00 0.00 O ATOM 403 CB ILE A 28 -3.603 -11.200 -0.638 1.00 0.00 C ATOM 404 CG1 ILE A 28 -3.987 -11.646 -2.068 1.00 0.00 C ATOM 405 CG2 ILE A 28 -2.077 -11.273 -0.441 1.00 0.00 C ATOM 406 CD1 ILE A 28 -3.729 -10.534 -3.095 1.00 0.00 C ATOM 0 H ILE A 28 -4.911 -10.023 1.126 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.216 -12.494 -0.136 1.00 0.00 H new ATOM 0 HB ILE A 28 -3.852 -10.149 -0.491 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -3.414 -12.533 -2.339 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -5.040 -11.927 -2.092 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.581 -10.715 -1.235 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.814 -10.842 0.525 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -1.755 -12.314 -0.474 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -4.011 -10.884 -4.088 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -4.322 -9.656 -2.838 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -2.671 -10.272 -3.089 1.00 0.00 H new ATOM 417 N ASN A 29 -2.884 -12.581 2.190 1.00 0.00 N ATOM 418 CA ASN A 29 -2.136 -13.471 3.072 1.00 0.00 C ATOM 419 C ASN A 29 -3.074 -14.494 3.716 1.00 0.00 C ATOM 420 O ASN A 29 -2.843 -15.689 3.567 1.00 0.00 O ATOM 421 CB ASN A 29 -1.374 -12.662 4.150 1.00 0.00 C ATOM 422 CG ASN A 29 0.136 -12.830 4.092 1.00 0.00 C ATOM 423 OD1 ASN A 29 0.671 -13.880 3.761 1.00 0.00 O ATOM 424 ND2 ASN A 29 0.875 -11.808 4.475 1.00 0.00 N ATOM 0 H ASN A 29 -2.754 -11.593 2.408 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.400 -14.010 2.476 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -1.617 -11.605 4.037 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -1.726 -12.966 5.136 1.00 0.00 H new ATOM 0 HD21 ASN A 29 1.891 -11.893 4.495 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.431 -10.932 4.751 1.00 0.00 H new ATOM 431 N LEU A 30 -4.133 -14.025 4.393 1.00 0.00 N ATOM 432 CA LEU A 30 -5.153 -14.839 5.064 1.00 0.00 C ATOM 433 C LEU A 30 -5.876 -15.781 4.112 1.00 0.00 C ATOM 434 O LEU A 30 -6.016 -16.961 4.422 1.00 0.00 O ATOM 435 CB LEU A 30 -6.182 -13.926 5.762 1.00 0.00 C ATOM 436 CG LEU A 30 -5.992 -13.925 7.277 1.00 0.00 C ATOM 437 CD1 LEU A 30 -6.715 -12.728 7.877 1.00 0.00 C ATOM 438 CD2 LEU A 30 -6.542 -15.204 7.917 1.00 0.00 C ATOM 0 H LEU A 30 -4.308 -13.025 4.491 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.632 -15.454 5.798 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -6.085 -12.909 5.381 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -7.191 -14.262 5.521 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.922 -13.871 7.478 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -6.580 -12.726 8.959 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -6.306 -11.808 7.459 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -7.778 -12.791 7.644 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -6.388 -15.166 8.995 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -7.608 -15.288 7.705 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -6.021 -16.069 7.506 1.00 0.00 H new ATOM 450 N ILE A 31 -6.299 -15.277 2.945 1.00 0.00 N ATOM 451 CA ILE A 31 -6.855 -16.053 1.852 1.00 0.00 C ATOM 452 C ILE A 31 -5.885 -17.181 1.511 1.00 0.00 C ATOM 453 O ILE A 31 -6.251 -18.339 1.682 1.00 0.00 O ATOM 454 CB ILE A 31 -7.202 -15.148 0.641 1.00 0.00 C ATOM 455 CG1 ILE A 31 -8.386 -14.195 0.915 1.00 0.00 C ATOM 456 CG2 ILE A 31 -7.465 -15.954 -0.642 1.00 0.00 C ATOM 457 CD1 ILE A 31 -9.627 -14.834 1.547 1.00 0.00 C ATOM 0 H ILE A 31 -6.258 -14.279 2.738 1.00 0.00 H new ATOM 0 HA ILE A 31 -7.801 -16.504 2.151 1.00 0.00 H new ATOM 0 HB ILE A 31 -6.313 -14.537 0.487 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -8.040 -13.395 1.570 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -8.680 -13.731 -0.027 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -7.703 -15.272 -1.458 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -6.576 -16.530 -0.898 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -8.303 -16.632 -0.480 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -10.393 -14.073 1.694 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -10.011 -15.613 0.888 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -9.361 -15.271 2.509 1.00 0.00 H new ATOM 468 N THR A 32 -4.643 -16.881 1.119 1.00 0.00 N ATOM 469 CA THR A 32 -3.636 -17.916 0.860 1.00 0.00 C ATOM 470 C THR A 32 -3.379 -18.816 2.064 1.00 0.00 C ATOM 471 O THR A 32 -3.103 -19.992 1.878 1.00 0.00 O ATOM 472 CB THR A 32 -2.320 -17.334 0.324 1.00 0.00 C ATOM 473 OG1 THR A 32 -1.813 -16.266 1.099 1.00 0.00 O ATOM 474 CG2 THR A 32 -2.500 -16.846 -1.118 1.00 0.00 C ATOM 0 H THR A 32 -4.310 -15.928 0.974 1.00 0.00 H new ATOM 0 HA THR A 32 -4.066 -18.542 0.078 1.00 0.00 H new ATOM 0 HB THR A 32 -1.598 -18.149 0.375 1.00 0.00 H new ATOM 0 HG1 THR A 32 -2.294 -16.224 1.952 1.00 0.00 H new ATOM 0 HG21 THR A 32 -1.558 -16.436 -1.484 1.00 0.00 H new ATOM 0 HG22 THR A 32 -2.802 -17.681 -1.750 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.268 -16.073 -1.147 1.00 0.00 H new ATOM 482 N ARG A 33 -3.568 -18.323 3.297 1.00 0.00 N ATOM 483 CA ARG A 33 -3.491 -19.101 4.540 1.00 0.00 C ATOM 484 C ARG A 33 -4.712 -19.994 4.825 1.00 0.00 C ATOM 485 O ARG A 33 -4.725 -20.707 5.828 1.00 0.00 O ATOM 486 CB ARG A 33 -3.176 -18.191 5.735 1.00 0.00 C ATOM 487 CG ARG A 33 -2.109 -18.841 6.627 1.00 0.00 C ATOM 488 CD ARG A 33 -2.252 -18.434 8.088 1.00 0.00 C ATOM 489 NE ARG A 33 -1.929 -17.016 8.308 1.00 0.00 N ATOM 490 CZ ARG A 33 -1.550 -16.496 9.459 1.00 0.00 C ATOM 491 NH1 ARG A 33 -1.485 -17.217 10.558 1.00 0.00 N ATOM 492 NH2 ARG A 33 -1.227 -15.225 9.539 1.00 0.00 N ATOM 0 H ARG A 33 -3.786 -17.340 3.460 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.667 -19.799 4.389 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -2.824 -17.222 5.381 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.082 -18.009 6.313 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.182 -19.926 6.545 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.119 -18.560 6.269 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.273 -18.627 8.418 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.596 -19.053 8.701 1.00 0.00 H new ATOM 0 HE ARG A 33 -2.004 -16.387 7.509 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.731 -18.206 10.534 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.188 -16.786 11.434 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.269 -14.635 8.708 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.935 -14.828 10.432 1.00 0.00 H new ATOM 506 N GLN A 34 -5.716 -19.967 3.950 1.00 0.00 N ATOM 507 CA GLN A 34 -6.992 -20.679 4.086 1.00 0.00 C ATOM 508 C GLN A 34 -7.624 -21.091 2.732 1.00 0.00 C ATOM 509 O GLN A 34 -8.822 -21.363 2.657 1.00 0.00 O ATOM 510 CB GLN A 34 -7.951 -19.831 4.947 1.00 0.00 C ATOM 511 CG GLN A 34 -8.942 -20.699 5.748 1.00 0.00 C ATOM 512 CD GLN A 34 -8.585 -20.762 7.232 1.00 0.00 C ATOM 513 OE1 GLN A 34 -8.865 -19.860 7.995 1.00 0.00 O ATOM 514 NE2 GLN A 34 -7.963 -21.832 7.693 1.00 0.00 N ATOM 0 H GLN A 34 -5.663 -19.425 3.088 1.00 0.00 H new ATOM 0 HA GLN A 34 -6.795 -21.626 4.589 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -7.371 -19.217 5.636 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -8.507 -19.149 4.303 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -9.949 -20.296 5.635 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -8.954 -21.708 5.336 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -7.724 -22.595 7.060 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -7.722 -21.895 8.682 1.00 0.00 H new ATOM 523 N ARG A 35 -6.824 -21.167 1.652 1.00 0.00 N ATOM 524 CA ARG A 35 -7.248 -21.551 0.286 1.00 0.00 C ATOM 525 C ARG A 35 -6.723 -22.905 -0.182 1.00 0.00 C ATOM 526 O ARG A 35 -7.112 -23.377 -1.244 1.00 0.00 O ATOM 527 CB ARG A 35 -6.875 -20.438 -0.713 1.00 0.00 C ATOM 528 CG ARG A 35 -8.100 -19.675 -1.234 1.00 0.00 C ATOM 529 CD ARG A 35 -9.070 -19.187 -0.130 1.00 0.00 C ATOM 530 NE ARG A 35 -9.969 -18.122 -0.613 1.00 0.00 N ATOM 531 CZ ARG A 35 -10.872 -18.192 -1.585 1.00 0.00 C ATOM 532 NH1 ARG A 35 -11.165 -19.325 -2.177 1.00 0.00 N ATOM 533 NH2 ARG A 35 -11.482 -17.100 -1.987 1.00 0.00 N ATOM 0 H ARG A 35 -5.828 -20.956 1.705 1.00 0.00 H new ATOM 0 HA ARG A 35 -8.331 -21.668 0.326 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -6.193 -19.737 -0.232 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -6.340 -20.876 -1.555 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -7.759 -18.813 -1.807 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -8.647 -20.319 -1.922 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -9.664 -20.028 0.228 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -8.496 -18.818 0.720 1.00 0.00 H new ATOM 0 HE ARG A 35 -9.887 -17.221 -0.143 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -10.695 -20.185 -1.894 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -11.863 -19.346 -2.920 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -11.262 -16.204 -1.553 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -12.176 -17.149 -2.733 1.00 0.00 H new ATOM 547 N TYR A 36 -5.895 -23.535 0.648 1.00 0.00 N ATOM 548 CA TYR A 36 -5.232 -24.820 0.397 1.00 0.00 C ATOM 549 C TYR A 36 -5.518 -25.826 1.531 1.00 0.00 C ATOM 550 O TYR A 36 -4.877 -26.855 1.651 1.00 0.00 O ATOM 551 CB TYR A 36 -3.730 -24.557 0.194 1.00 0.00 C ATOM 552 CG TYR A 36 -2.961 -24.247 1.468 1.00 0.00 C ATOM 553 CD1 TYR A 36 -3.117 -23.000 2.093 1.00 0.00 C ATOM 554 CD2 TYR A 36 -2.111 -25.214 2.037 1.00 0.00 C ATOM 555 CE1 TYR A 36 -2.431 -22.714 3.282 1.00 0.00 C ATOM 556 CE2 TYR A 36 -1.412 -24.928 3.227 1.00 0.00 C ATOM 557 CZ TYR A 36 -1.567 -23.673 3.846 1.00 0.00 C ATOM 558 OH TYR A 36 -0.872 -23.379 4.979 1.00 0.00 O ATOM 0 H TYR A 36 -5.654 -23.147 1.560 1.00 0.00 H new ATOM 0 HA TYR A 36 -5.628 -25.281 -0.508 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -3.283 -25.431 -0.280 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -3.611 -23.723 -0.498 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -3.768 -22.257 1.656 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -1.994 -26.176 1.561 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -2.565 -21.758 3.766 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -0.759 -25.670 3.663 1.00 0.00 H new ATOM 0 HH TYR A 36 -0.324 -24.150 5.236 1.00 0.00 H new HETATM 568 N NH2 A 37 -6.479 -25.561 2.401 1.00 0.00 N TER 571 NH2 A 37