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 Single : A 1 TYR N :NH3+ -119:sc= -0.359 (180deg=-2.26!) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0.053 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -0.0121 X(o=-0.012,f=0) USER MOD Single : A 19 GLN : amide:sc= -0.0923 K(o=-0.092,f=-1.1) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -0.204 X(o=-0.2,f=-0.51) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= 0.899 K(o=0.9,f=-4.5!) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -17.965 1.537 11.758 1.00 0.00 N ATOM 2 CA TYR A 1 -19.081 2.466 11.480 1.00 0.00 C ATOM 3 C TYR A 1 -19.057 3.671 12.433 1.00 0.00 C ATOM 4 O TYR A 1 -19.982 3.828 13.225 1.00 0.00 O ATOM 5 CB TYR A 1 -20.425 1.719 11.552 1.00 0.00 C ATOM 6 CG TYR A 1 -20.676 0.788 10.389 1.00 0.00 C ATOM 7 CD1 TYR A 1 -21.083 1.334 9.159 1.00 0.00 C ATOM 8 CD2 TYR A 1 -20.542 -0.610 10.536 1.00 0.00 C ATOM 9 CE1 TYR A 1 -21.370 0.496 8.069 1.00 0.00 C ATOM 10 CE2 TYR A 1 -20.836 -1.460 9.453 1.00 0.00 C ATOM 11 CZ TYR A 1 -21.257 -0.909 8.222 1.00 0.00 C ATOM 12 OH TYR A 1 -21.614 -1.717 7.190 1.00 0.00 O ATOM 0 H1 TYR A 1 -17.357 1.464 10.918 1.00 0.00 H new ATOM 0 H2 TYR A 1 -17.407 1.895 12.559 1.00 0.00 H new ATOM 0 H3 TYR A 1 -18.345 0.598 11.993 1.00 0.00 H new ATOM 0 HA TYR A 1 -18.960 2.855 10.469 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -20.460 1.144 12.478 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -21.232 2.450 11.600 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -21.176 2.405 9.052 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -20.215 -1.026 11.477 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -21.674 0.918 7.123 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -20.740 -2.530 9.563 1.00 0.00 H new ATOM 0 HH TYR A 1 -21.479 -2.653 7.446 1.00 0.00 H new ATOM 24 N PRO A 2 -18.020 4.535 12.377 1.00 0.00 N ATOM 25 CA PRO A 2 -17.950 5.714 13.235 1.00 0.00 C ATOM 26 C PRO A 2 -18.951 6.786 12.786 1.00 0.00 C ATOM 27 O PRO A 2 -19.875 7.122 13.522 1.00 0.00 O ATOM 28 CB PRO A 2 -16.494 6.190 13.172 1.00 0.00 C ATOM 29 CG PRO A 2 -15.920 5.601 11.878 1.00 0.00 C ATOM 30 CD PRO A 2 -16.879 4.483 11.466 1.00 0.00 C ATOM 0 HA PRO A 2 -18.228 5.489 14.264 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -16.438 7.279 13.165 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -15.932 5.847 14.041 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -15.849 6.361 11.100 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -14.914 5.214 12.038 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -17.204 4.616 10.434 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -16.386 3.513 11.522 1.00 0.00 H new ATOM 38 N SER A 3 -18.764 7.321 11.577 1.00 0.00 N ATOM 39 CA SER A 3 -19.646 8.299 10.934 1.00 0.00 C ATOM 40 C SER A 3 -19.311 8.399 9.441 1.00 0.00 C ATOM 41 O SER A 3 -18.545 7.573 8.929 1.00 0.00 O ATOM 42 CB SER A 3 -19.524 9.655 11.637 1.00 0.00 C ATOM 43 OG SER A 3 -20.703 10.405 11.396 1.00 0.00 O ATOM 0 H SER A 3 -17.962 7.075 10.996 1.00 0.00 H new ATOM 0 HA SER A 3 -20.682 7.973 11.022 1.00 0.00 H new ATOM 0 HB2 SER A 3 -19.380 9.513 12.708 1.00 0.00 H new ATOM 0 HB3 SER A 3 -18.652 10.194 11.267 1.00 0.00 H new ATOM 0 HG SER A 3 -20.635 11.274 11.844 1.00 0.00 H new ATOM 49 N LYS A 4 -19.889 9.377 8.751 1.00 0.00 N ATOM 50 CA LYS A 4 -19.605 9.693 7.341 1.00 0.00 C ATOM 51 C LYS A 4 -18.097 9.907 7.100 1.00 0.00 C ATOM 52 O LYS A 4 -17.384 10.311 8.022 1.00 0.00 O ATOM 53 CB LYS A 4 -20.410 10.941 6.943 1.00 0.00 C ATOM 54 CG LYS A 4 -21.908 10.620 6.758 1.00 0.00 C ATOM 55 CD LYS A 4 -22.833 11.754 7.233 1.00 0.00 C ATOM 56 CE LYS A 4 -23.785 12.204 6.119 1.00 0.00 C ATOM 57 NZ LYS A 4 -24.458 13.477 6.464 1.00 0.00 N ATOM 0 H LYS A 4 -20.589 9.994 9.162 1.00 0.00 H new ATOM 0 HA LYS A 4 -19.905 8.849 6.719 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -20.294 11.708 7.709 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -20.009 11.352 6.017 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -22.102 10.418 5.705 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -22.149 9.709 7.307 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -23.411 11.417 8.094 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -22.232 12.601 7.564 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -23.228 12.325 5.190 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -24.533 11.431 5.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -25.095 13.754 5.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -25.008 13.353 7.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -23.744 14.220 6.607 1.00 0.00 H new ATOM 71 N PRO A 5 -17.600 9.641 5.876 1.00 0.00 N ATOM 72 CA PRO A 5 -16.193 9.828 5.558 1.00 0.00 C ATOM 73 C PRO A 5 -15.850 11.325 5.487 1.00 0.00 C ATOM 74 O PRO A 5 -16.638 12.132 5.008 1.00 0.00 O ATOM 75 CB PRO A 5 -15.968 9.106 4.226 1.00 0.00 C ATOM 76 CG PRO A 5 -17.344 9.021 3.570 1.00 0.00 C ATOM 77 CD PRO A 5 -18.353 9.226 4.700 1.00 0.00 C ATOM 0 HA PRO A 5 -15.536 9.417 6.325 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -15.266 9.653 3.597 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -15.547 8.113 4.384 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -17.458 9.783 2.800 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -17.488 8.055 3.086 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -19.089 9.982 4.427 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -18.901 8.305 4.899 1.00 0.00 H new ATOM 85 N ASP A 6 -14.631 11.645 5.923 1.00 0.00 N ATOM 86 CA ASP A 6 -14.021 12.973 5.942 1.00 0.00 C ATOM 87 C ASP A 6 -12.642 12.869 5.270 1.00 0.00 C ATOM 88 O ASP A 6 -12.054 11.783 5.208 1.00 0.00 O ATOM 89 CB ASP A 6 -13.833 13.463 7.405 1.00 0.00 C ATOM 90 CG ASP A 6 -14.959 14.335 7.997 1.00 0.00 C ATOM 91 OD1 ASP A 6 -16.100 14.239 7.507 1.00 0.00 O ATOM 92 OD2 ASP A 6 -14.667 15.080 8.971 1.00 0.00 O ATOM 0 H ASP A 6 -14.002 10.934 6.297 1.00 0.00 H new ATOM 0 HA ASP A 6 -14.663 13.680 5.417 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -13.710 12.588 8.043 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -12.903 14.029 7.457 1.00 0.00 H new ATOM 97 N ASN A 7 -12.098 14.031 4.880 1.00 0.00 N ATOM 98 CA ASN A 7 -10.838 14.230 4.153 1.00 0.00 C ATOM 99 C ASN A 7 -10.931 13.741 2.688 1.00 0.00 C ATOM 100 O ASN A 7 -11.753 12.882 2.359 1.00 0.00 O ATOM 101 CB ASN A 7 -9.649 13.607 4.923 1.00 0.00 C ATOM 102 CG ASN A 7 -9.539 14.118 6.351 1.00 0.00 C ATOM 103 OD1 ASN A 7 -8.915 15.133 6.623 1.00 0.00 O ATOM 104 ND2 ASN A 7 -10.169 13.444 7.293 1.00 0.00 N ATOM 0 H ASN A 7 -12.560 14.918 5.079 1.00 0.00 H new ATOM 0 HA ASN A 7 -10.650 15.302 4.095 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -9.760 12.523 4.937 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -8.723 13.826 4.391 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -10.138 13.769 8.260 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -10.687 12.598 7.055 1.00 0.00 H new ATOM 111 N PRO A 8 -10.107 14.289 1.773 1.00 0.00 N ATOM 112 CA PRO A 8 -10.006 13.782 0.408 1.00 0.00 C ATOM 113 C PRO A 8 -9.241 12.436 0.371 1.00 0.00 C ATOM 114 O PRO A 8 -8.799 11.928 1.393 1.00 0.00 O ATOM 115 CB PRO A 8 -9.332 14.897 -0.392 1.00 0.00 C ATOM 116 CG PRO A 8 -8.559 15.727 0.635 1.00 0.00 C ATOM 117 CD PRO A 8 -9.174 15.389 1.990 1.00 0.00 C ATOM 0 HA PRO A 8 -10.978 13.549 -0.028 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -8.663 14.488 -1.149 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -10.070 15.506 -0.914 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.497 15.483 0.616 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -8.645 16.792 0.421 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.401 15.104 2.704 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -9.689 16.255 2.406 1.00 0.00 H new ATOM 125 N GLY A 9 -9.101 11.860 -0.830 1.00 0.00 N ATOM 126 CA GLY A 9 -8.428 10.568 -1.002 1.00 0.00 C ATOM 127 C GLY A 9 -8.080 10.294 -2.461 1.00 0.00 C ATOM 128 O GLY A 9 -8.878 9.705 -3.178 1.00 0.00 O ATOM 0 H GLY A 9 -9.446 12.270 -1.698 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.518 10.551 -0.403 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.071 9.772 -0.627 1.00 0.00 H new ATOM 132 N GLU A 10 -6.879 10.696 -2.876 1.00 0.00 N ATOM 133 CA GLU A 10 -6.345 10.554 -4.229 1.00 0.00 C ATOM 134 C GLU A 10 -4.827 10.395 -4.130 1.00 0.00 C ATOM 135 O GLU A 10 -4.138 11.292 -3.648 1.00 0.00 O ATOM 136 CB GLU A 10 -6.673 11.780 -5.093 1.00 0.00 C ATOM 137 CG GLU A 10 -8.042 11.696 -5.793 1.00 0.00 C ATOM 138 CD GLU A 10 -9.091 12.661 -5.225 1.00 0.00 C ATOM 139 OE1 GLU A 10 -8.737 13.836 -4.955 1.00 0.00 O ATOM 140 OE2 GLU A 10 -10.263 12.241 -5.123 1.00 0.00 O ATOM 0 H GLU A 10 -6.220 11.152 -2.246 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.800 9.683 -4.700 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.649 12.672 -4.467 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.896 11.900 -5.848 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.909 11.903 -6.855 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.419 10.676 -5.712 1.00 0.00 H new ATOM 147 N ASP A 11 -4.325 9.227 -4.550 1.00 0.00 N ATOM 148 CA ASP A 11 -2.913 8.811 -4.554 1.00 0.00 C ATOM 149 C ASP A 11 -2.404 8.538 -3.133 1.00 0.00 C ATOM 150 O ASP A 11 -1.994 7.415 -2.828 1.00 0.00 O ATOM 151 CB ASP A 11 -2.030 9.830 -5.309 1.00 0.00 C ATOM 152 CG ASP A 11 -0.804 9.190 -5.979 1.00 0.00 C ATOM 153 OD1 ASP A 11 -0.994 8.183 -6.697 1.00 0.00 O ATOM 154 OD2 ASP A 11 0.317 9.707 -5.764 1.00 0.00 O ATOM 0 H ASP A 11 -4.933 8.497 -4.921 1.00 0.00 H new ATOM 0 HA ASP A 11 -2.844 7.869 -5.097 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -2.631 10.330 -6.068 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -1.695 10.598 -4.612 1.00 0.00 H new ATOM 159 N ALA A 12 -2.487 9.549 -2.259 1.00 0.00 N ATOM 160 CA ALA A 12 -2.044 9.569 -0.863 1.00 0.00 C ATOM 161 C ALA A 12 -0.666 8.908 -0.673 1.00 0.00 C ATOM 162 O ALA A 12 -0.594 7.819 -0.101 1.00 0.00 O ATOM 163 CB ALA A 12 -3.142 8.962 0.020 1.00 0.00 C ATOM 0 H ALA A 12 -2.897 10.442 -2.533 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.892 10.602 -0.550 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.819 8.973 1.061 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.056 9.546 -0.083 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -3.331 7.934 -0.290 1.00 0.00 H new ATOM 169 N PRO A 13 0.433 9.561 -1.117 1.00 0.00 N ATOM 170 CA PRO A 13 1.777 8.990 -1.124 1.00 0.00 C ATOM 171 C PRO A 13 2.314 8.832 0.303 1.00 0.00 C ATOM 172 O PRO A 13 3.093 9.646 0.790 1.00 0.00 O ATOM 173 CB PRO A 13 2.623 9.916 -2.005 1.00 0.00 C ATOM 174 CG PRO A 13 1.911 11.275 -1.941 1.00 0.00 C ATOM 175 CD PRO A 13 0.461 10.948 -1.579 1.00 0.00 C ATOM 0 HA PRO A 13 1.797 7.980 -1.533 1.00 0.00 H new ATOM 0 HB2 PRO A 13 3.646 9.987 -1.636 1.00 0.00 H new ATOM 0 HB3 PRO A 13 2.679 9.546 -3.029 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.367 11.924 -1.194 1.00 0.00 H new ATOM 0 HG3 PRO A 13 1.971 11.797 -2.896 1.00 0.00 H new ATOM 0 HD2 PRO A 13 0.098 11.620 -0.801 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -0.190 11.079 -2.443 1.00 0.00 H new ATOM 183 N ALA A 14 1.876 7.744 0.965 1.00 0.00 N ATOM 184 CA ALA A 14 2.105 7.401 2.363 1.00 0.00 C ATOM 185 C ALA A 14 1.337 8.297 3.358 1.00 0.00 C ATOM 186 O ALA A 14 1.803 8.529 4.473 1.00 0.00 O ATOM 187 CB ALA A 14 3.615 7.283 2.636 1.00 0.00 C ATOM 0 H ALA A 14 1.313 7.037 0.493 1.00 0.00 H new ATOM 0 HA ALA A 14 1.671 6.418 2.545 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.776 7.026 3.683 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.040 6.505 2.002 1.00 0.00 H new ATOM 0 HB3 ALA A 14 4.100 8.234 2.417 1.00 0.00 H new ATOM 193 N GLU A 15 0.138 8.754 2.976 1.00 0.00 N ATOM 194 CA GLU A 15 -0.682 9.693 3.771 1.00 0.00 C ATOM 195 C GLU A 15 -2.055 9.145 4.189 1.00 0.00 C ATOM 196 O GLU A 15 -2.752 9.763 4.986 1.00 0.00 O ATOM 197 CB GLU A 15 -0.786 11.029 3.013 1.00 0.00 C ATOM 198 CG GLU A 15 -0.087 12.173 3.769 1.00 0.00 C ATOM 199 CD GLU A 15 0.413 13.310 2.859 1.00 0.00 C ATOM 200 OE1 GLU A 15 -0.181 13.525 1.768 1.00 0.00 O ATOM 201 OE2 GLU A 15 1.395 13.967 3.277 1.00 0.00 O ATOM 0 H GLU A 15 -0.300 8.482 2.096 1.00 0.00 H new ATOM 0 HA GLU A 15 -0.172 9.849 4.722 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.340 10.921 2.024 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.836 11.281 2.863 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.779 12.586 4.503 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.759 11.766 4.323 1.00 0.00 H new ATOM 208 N ASP A 16 -2.401 7.962 3.675 1.00 0.00 N ATOM 209 CA ASP A 16 -3.648 7.213 3.902 1.00 0.00 C ATOM 210 C ASP A 16 -3.606 5.843 3.203 1.00 0.00 C ATOM 211 O ASP A 16 -4.063 4.843 3.756 1.00 0.00 O ATOM 212 CB ASP A 16 -4.856 8.025 3.373 1.00 0.00 C ATOM 213 CG ASP A 16 -5.719 8.601 4.501 1.00 0.00 C ATOM 214 OD1 ASP A 16 -6.166 7.799 5.351 1.00 0.00 O ATOM 215 OD2 ASP A 16 -5.965 9.824 4.470 1.00 0.00 O ATOM 0 H ASP A 16 -1.775 7.463 3.043 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.754 7.052 4.975 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -4.495 8.839 2.745 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -5.471 7.384 2.741 1.00 0.00 H new ATOM 220 N LEU A 17 -2.996 5.766 2.006 1.00 0.00 N ATOM 221 CA LEU A 17 -2.814 4.526 1.239 1.00 0.00 C ATOM 222 C LEU A 17 -2.018 3.456 2.017 1.00 0.00 C ATOM 223 O LEU A 17 -2.185 2.268 1.740 1.00 0.00 O ATOM 224 CB LEU A 17 -2.135 4.872 -0.107 1.00 0.00 C ATOM 225 CG LEU A 17 -1.721 3.665 -0.979 1.00 0.00 C ATOM 226 CD1 LEU A 17 -2.925 2.922 -1.566 1.00 0.00 C ATOM 227 CD2 LEU A 17 -0.803 4.102 -2.119 1.00 0.00 C ATOM 0 H LEU A 17 -2.608 6.585 1.537 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.793 4.084 1.055 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.814 5.498 -0.685 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.247 5.470 0.098 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.190 2.982 -0.316 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.576 2.084 -2.169 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.553 2.550 -0.756 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.504 3.603 -2.190 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.527 3.234 -2.717 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.323 4.825 -2.748 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.096 4.560 -1.707 1.00 0.00 H new ATOM 239 N ALA A 18 -1.234 3.867 3.024 1.00 0.00 N ATOM 240 CA ALA A 18 -0.471 3.042 3.978 1.00 0.00 C ATOM 241 C ALA A 18 -1.356 2.174 4.900 1.00 0.00 C ATOM 242 O ALA A 18 -1.010 1.903 6.051 1.00 0.00 O ATOM 243 CB ALA A 18 0.444 3.981 4.780 1.00 0.00 C ATOM 0 H ALA A 18 -1.105 4.862 3.209 1.00 0.00 H new ATOM 0 HA ALA A 18 0.119 2.317 3.417 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.024 3.399 5.497 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.121 4.498 4.100 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.163 4.713 5.313 1.00 0.00 H new ATOM 249 N GLN A 19 -2.518 1.760 4.394 1.00 0.00 N ATOM 250 CA GLN A 19 -3.512 0.925 5.038 1.00 0.00 C ATOM 251 C GLN A 19 -4.346 0.167 4.009 1.00 0.00 C ATOM 252 O GLN A 19 -4.620 -1.003 4.241 1.00 0.00 O ATOM 253 CB GLN A 19 -4.421 1.797 5.907 1.00 0.00 C ATOM 254 CG GLN A 19 -5.000 1.018 7.109 1.00 0.00 C ATOM 255 CD GLN A 19 -6.473 0.621 6.988 1.00 0.00 C ATOM 256 OE1 GLN A 19 -7.265 1.199 6.259 1.00 0.00 O ATOM 257 NE2 GLN A 19 -6.891 -0.383 7.732 1.00 0.00 N ATOM 0 H GLN A 19 -2.803 2.024 3.451 1.00 0.00 H new ATOM 0 HA GLN A 19 -2.999 0.192 5.660 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -3.858 2.657 6.270 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -5.239 2.185 5.300 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -4.409 0.114 7.253 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -4.878 1.625 8.006 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -6.237 -0.871 8.344 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -7.869 -0.672 7.696 1.00 0.00 H new ATOM 266 N TYR A 20 -4.690 0.768 2.868 1.00 0.00 N ATOM 267 CA TYR A 20 -5.441 0.124 1.784 1.00 0.00 C ATOM 268 C TYR A 20 -4.681 -1.088 1.255 1.00 0.00 C ATOM 269 O TYR A 20 -5.170 -2.208 1.330 1.00 0.00 O ATOM 270 CB TYR A 20 -5.679 1.137 0.652 1.00 0.00 C ATOM 271 CG TYR A 20 -6.499 0.613 -0.514 1.00 0.00 C ATOM 272 CD1 TYR A 20 -7.907 0.665 -0.456 1.00 0.00 C ATOM 273 CD2 TYR A 20 -5.867 0.119 -1.674 1.00 0.00 C ATOM 274 CE1 TYR A 20 -8.684 0.250 -1.555 1.00 0.00 C ATOM 275 CE2 TYR A 20 -6.637 -0.316 -2.769 1.00 0.00 C ATOM 276 CZ TYR A 20 -8.046 -0.232 -2.720 1.00 0.00 C ATOM 277 OH TYR A 20 -8.777 -0.636 -3.792 1.00 0.00 O ATOM 0 H TYR A 20 -4.449 1.738 2.666 1.00 0.00 H new ATOM 0 HA TYR A 20 -6.402 -0.216 2.171 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -6.181 2.011 1.066 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -4.713 1.473 0.276 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -8.393 1.026 0.438 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -4.789 0.074 -1.722 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -9.762 0.300 -1.508 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -6.150 -0.714 -3.647 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.175 -0.936 -4.504 1.00 0.00 H new ATOM 287 N ALA A 21 -3.454 -0.858 0.766 1.00 0.00 N ATOM 288 CA ALA A 21 -2.618 -1.933 0.226 1.00 0.00 C ATOM 289 C ALA A 21 -2.443 -3.058 1.240 1.00 0.00 C ATOM 290 O ALA A 21 -2.418 -4.220 0.850 1.00 0.00 O ATOM 291 CB ALA A 21 -1.264 -1.362 -0.223 1.00 0.00 C ATOM 0 H ALA A 21 -3.021 0.065 0.735 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.116 -2.364 -0.643 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.645 -2.165 -0.624 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.425 -0.608 -0.994 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.760 -0.907 0.630 1.00 0.00 H new ATOM 297 N ALA A 22 -2.389 -2.704 2.531 1.00 0.00 N ATOM 298 CA ALA A 22 -2.299 -3.605 3.665 1.00 0.00 C ATOM 299 C ALA A 22 -3.616 -4.333 3.932 1.00 0.00 C ATOM 300 O ALA A 22 -3.559 -5.530 4.115 1.00 0.00 O ATOM 301 CB ALA A 22 -1.854 -2.838 4.916 1.00 0.00 C ATOM 0 H ALA A 22 -2.409 -1.725 2.817 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.555 -4.362 3.419 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.790 -3.525 5.760 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.877 -2.389 4.739 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.578 -2.055 5.139 1.00 0.00 H new ATOM 307 N ASP A 23 -4.778 -3.668 3.925 1.00 0.00 N ATOM 308 CA ASP A 23 -6.102 -4.285 4.055 1.00 0.00 C ATOM 309 C ASP A 23 -6.258 -5.365 2.988 1.00 0.00 C ATOM 310 O ASP A 23 -6.565 -6.513 3.319 1.00 0.00 O ATOM 311 CB ASP A 23 -7.226 -3.219 3.924 1.00 0.00 C ATOM 312 CG ASP A 23 -8.328 -3.327 4.994 1.00 0.00 C ATOM 313 OD1 ASP A 23 -7.997 -3.650 6.152 1.00 0.00 O ATOM 314 OD2 ASP A 23 -9.503 -3.047 4.653 1.00 0.00 O ATOM 0 H ASP A 23 -4.823 -2.654 3.826 1.00 0.00 H new ATOM 0 HA ASP A 23 -6.190 -4.737 5.043 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.778 -2.227 3.979 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.683 -3.308 2.938 1.00 0.00 H new ATOM 319 N LEU A 24 -5.945 -5.022 1.726 1.00 0.00 N ATOM 320 CA LEU A 24 -5.954 -5.985 0.627 1.00 0.00 C ATOM 321 C LEU A 24 -4.946 -7.105 0.872 1.00 0.00 C ATOM 322 O LEU A 24 -5.341 -8.264 0.880 1.00 0.00 O ATOM 323 CB LEU A 24 -5.710 -5.308 -0.734 1.00 0.00 C ATOM 324 CG LEU A 24 -6.965 -4.602 -1.240 1.00 0.00 C ATOM 325 CD1 LEU A 24 -6.988 -3.122 -0.862 1.00 0.00 C ATOM 326 CD2 LEU A 24 -7.095 -4.694 -2.765 1.00 0.00 C ATOM 0 H LEU A 24 -5.682 -4.077 1.448 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.950 -6.426 0.593 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.897 -4.587 -0.643 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.393 -6.055 -1.462 1.00 0.00 H new ATOM 0 HG LEU A 24 -7.798 -5.116 -0.761 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -7.900 -2.663 -1.244 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.959 -3.023 0.223 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -6.121 -2.622 -1.295 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -8.001 -4.179 -3.085 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.228 -4.227 -3.233 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -7.148 -5.741 -3.063 1.00 0.00 H new ATOM 338 N ARG A 25 -3.667 -6.768 1.091 1.00 0.00 N ATOM 339 CA ARG A 25 -2.623 -7.759 1.399 1.00 0.00 C ATOM 340 C ARG A 25 -3.023 -8.670 2.548 1.00 0.00 C ATOM 341 O ARG A 25 -2.870 -9.860 2.411 1.00 0.00 O ATOM 342 CB ARG A 25 -1.265 -7.088 1.681 1.00 0.00 C ATOM 343 CG ARG A 25 -0.278 -7.263 0.512 1.00 0.00 C ATOM 344 CD ARG A 25 0.809 -8.285 0.882 1.00 0.00 C ATOM 345 NE ARG A 25 1.445 -8.863 -0.315 1.00 0.00 N ATOM 346 CZ ARG A 25 2.607 -9.509 -0.360 1.00 0.00 C ATOM 347 NH1 ARG A 25 3.369 -9.632 0.705 1.00 0.00 N ATOM 348 NH2 ARG A 25 3.019 -10.058 -1.478 1.00 0.00 N ATOM 0 H ARG A 25 -3.327 -5.807 1.060 1.00 0.00 H new ATOM 0 HA ARG A 25 -2.512 -8.380 0.510 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.418 -6.025 1.869 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.832 -7.513 2.587 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.812 -7.596 -0.378 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.181 -6.305 0.268 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.567 -7.803 1.499 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.370 -9.082 1.481 1.00 0.00 H new ATOM 0 HE ARG A 25 0.944 -8.757 -1.197 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.073 -9.227 1.593 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.256 -10.133 0.643 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.447 -9.991 -2.320 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.911 -10.552 -1.505 1.00 0.00 H new ATOM 362 N HIS A 26 -3.556 -8.149 3.643 1.00 0.00 N ATOM 363 CA HIS A 26 -3.991 -8.920 4.799 1.00 0.00 C ATOM 364 C HIS A 26 -5.080 -9.912 4.378 1.00 0.00 C ATOM 365 O HIS A 26 -4.908 -11.115 4.533 1.00 0.00 O ATOM 366 CB HIS A 26 -4.448 -7.944 5.894 1.00 0.00 C ATOM 367 CG HIS A 26 -4.436 -8.522 7.282 1.00 0.00 C ATOM 368 ND1 HIS A 26 -3.324 -8.648 8.081 1.00 0.00 N ATOM 369 CD2 HIS A 26 -5.526 -8.910 8.009 1.00 0.00 C ATOM 370 CE1 HIS A 26 -3.736 -9.127 9.270 1.00 0.00 C ATOM 371 NE2 HIS A 26 -5.071 -9.276 9.274 1.00 0.00 N ATOM 0 H HIS A 26 -3.703 -7.146 3.755 1.00 0.00 H new ATOM 0 HA HIS A 26 -3.175 -9.515 5.209 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.803 -7.065 5.873 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -5.458 -7.604 5.663 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.550 -8.929 7.667 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.086 -9.358 10.101 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -5.643 -9.596 10.055 1.00 0.00 H new ATOM 378 N TYR A 27 -6.136 -9.419 3.711 1.00 0.00 N ATOM 379 CA TYR A 27 -7.248 -10.203 3.158 1.00 0.00 C ATOM 380 C TYR A 27 -6.886 -11.075 1.932 1.00 0.00 C ATOM 381 O TYR A 27 -7.766 -11.488 1.173 1.00 0.00 O ATOM 382 CB TYR A 27 -8.423 -9.245 2.866 1.00 0.00 C ATOM 383 CG TYR A 27 -9.739 -9.676 3.475 1.00 0.00 C ATOM 384 CD1 TYR A 27 -10.572 -10.581 2.794 1.00 0.00 C ATOM 385 CD2 TYR A 27 -10.138 -9.135 4.714 1.00 0.00 C ATOM 386 CE1 TYR A 27 -11.813 -10.951 3.350 1.00 0.00 C ATOM 387 CE2 TYR A 27 -11.372 -9.509 5.279 1.00 0.00 C ATOM 388 CZ TYR A 27 -12.214 -10.409 4.593 1.00 0.00 C ATOM 389 OH TYR A 27 -13.416 -10.748 5.131 1.00 0.00 O ATOM 0 H TYR A 27 -6.241 -8.420 3.536 1.00 0.00 H new ATOM 0 HA TYR A 27 -7.534 -10.938 3.910 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -8.170 -8.253 3.240 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -8.546 -9.157 1.787 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -10.261 -10.992 1.845 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -9.498 -8.434 5.229 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -12.455 -11.646 2.829 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -11.673 -9.108 6.235 1.00 0.00 H new ATOM 0 HH TYR A 27 -13.533 -10.287 5.988 1.00 0.00 H new ATOM 399 N ILE A 28 -5.598 -11.364 1.734 1.00 0.00 N ATOM 400 CA ILE A 28 -5.063 -12.173 0.635 1.00 0.00 C ATOM 401 C ILE A 28 -3.915 -13.053 1.134 1.00 0.00 C ATOM 402 O ILE A 28 -3.930 -14.251 0.898 1.00 0.00 O ATOM 403 CB ILE A 28 -4.699 -11.260 -0.566 1.00 0.00 C ATOM 404 CG1 ILE A 28 -5.425 -11.706 -1.854 1.00 0.00 C ATOM 405 CG2 ILE A 28 -3.187 -11.095 -0.831 1.00 0.00 C ATOM 406 CD1 ILE A 28 -5.587 -10.565 -2.870 1.00 0.00 C ATOM 0 H ILE A 28 -4.868 -11.027 2.361 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.821 -12.864 0.266 1.00 0.00 H new ATOM 0 HB ILE A 28 -5.051 -10.272 -0.269 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -4.868 -12.522 -2.316 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -6.408 -12.098 -1.594 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -3.037 -10.440 -1.689 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -2.709 -10.659 0.046 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -2.745 -12.070 -1.037 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -6.104 -10.936 -3.755 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -6.168 -9.759 -2.422 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -4.604 -10.189 -3.155 1.00 0.00 H new ATOM 417 N ASN A 29 -2.961 -12.473 1.870 1.00 0.00 N ATOM 418 CA ASN A 29 -1.832 -13.159 2.497 1.00 0.00 C ATOM 419 C ASN A 29 -2.325 -14.107 3.587 1.00 0.00 C ATOM 420 O ASN A 29 -1.725 -15.167 3.763 1.00 0.00 O ATOM 421 CB ASN A 29 -0.788 -12.165 3.054 1.00 0.00 C ATOM 422 CG ASN A 29 0.626 -12.533 2.640 1.00 0.00 C ATOM 423 OD1 ASN A 29 1.354 -13.220 3.336 1.00 0.00 O ATOM 424 ND2 ASN A 29 1.055 -12.063 1.483 1.00 0.00 N ATOM 0 H ASN A 29 -2.957 -11.469 2.051 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.331 -13.745 1.726 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -1.019 -11.160 2.700 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.853 -12.143 4.142 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.001 -12.274 1.166 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.440 -11.489 0.906 1.00 0.00 H new ATOM 431 N LEU A 30 -3.431 -13.787 4.280 1.00 0.00 N ATOM 432 CA LEU A 30 -3.985 -14.716 5.261 1.00 0.00 C ATOM 433 C LEU A 30 -4.728 -15.870 4.603 1.00 0.00 C ATOM 434 O LEU A 30 -4.655 -16.983 5.094 1.00 0.00 O ATOM 435 CB LEU A 30 -4.917 -13.972 6.223 1.00 0.00 C ATOM 436 CG LEU A 30 -4.136 -13.324 7.373 1.00 0.00 C ATOM 437 CD1 LEU A 30 -5.040 -12.328 8.076 1.00 0.00 C ATOM 438 CD2 LEU A 30 -3.688 -14.378 8.397 1.00 0.00 C ATOM 0 H LEU A 30 -3.944 -12.911 4.178 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.149 -15.140 5.817 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -5.467 -13.205 5.678 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.654 -14.666 6.628 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.254 -12.833 6.961 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -4.497 -11.860 8.897 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.358 -11.563 7.368 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -5.915 -12.845 8.469 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -3.136 -13.892 9.202 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -4.563 -14.880 8.809 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -3.046 -15.111 7.908 1.00 0.00 H new ATOM 450 N ILE A 31 -5.430 -15.609 3.497 1.00 0.00 N ATOM 451 CA ILE A 31 -6.198 -16.622 2.779 1.00 0.00 C ATOM 452 C ILE A 31 -5.247 -17.530 1.984 1.00 0.00 C ATOM 453 O ILE A 31 -5.340 -18.747 2.096 1.00 0.00 O ATOM 454 CB ILE A 31 -7.275 -15.967 1.885 1.00 0.00 C ATOM 455 CG1 ILE A 31 -8.212 -15.005 2.656 1.00 0.00 C ATOM 456 CG2 ILE A 31 -8.088 -17.070 1.174 1.00 0.00 C ATOM 457 CD1 ILE A 31 -9.295 -15.666 3.522 1.00 0.00 C ATOM 0 H ILE A 31 -5.480 -14.682 3.074 1.00 0.00 H new ATOM 0 HA ILE A 31 -6.730 -17.247 3.496 1.00 0.00 H new ATOM 0 HB ILE A 31 -6.757 -15.350 1.151 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -7.600 -14.371 3.297 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -8.702 -14.351 1.934 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -8.849 -16.611 0.542 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -7.421 -17.674 0.559 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -8.569 -17.705 1.918 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -9.889 -14.895 4.013 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -9.942 -16.276 2.892 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -8.823 -16.296 4.276 1.00 0.00 H new ATOM 468 N THR A 32 -4.293 -16.969 1.227 1.00 0.00 N ATOM 469 CA THR A 32 -3.311 -17.726 0.434 1.00 0.00 C ATOM 470 C THR A 32 -2.558 -18.750 1.295 1.00 0.00 C ATOM 471 O THR A 32 -2.417 -19.907 0.896 1.00 0.00 O ATOM 472 CB THR A 32 -2.341 -16.789 -0.312 1.00 0.00 C ATOM 473 OG1 THR A 32 -1.702 -17.472 -1.358 1.00 0.00 O ATOM 474 CG2 THR A 32 -1.247 -16.172 0.552 1.00 0.00 C ATOM 0 H THR A 32 -4.179 -15.959 1.147 1.00 0.00 H new ATOM 0 HA THR A 32 -3.866 -18.284 -0.320 1.00 0.00 H new ATOM 0 HB THR A 32 -2.978 -15.980 -0.670 1.00 0.00 H new ATOM 0 HG1 THR A 32 -1.091 -16.862 -1.822 1.00 0.00 H new ATOM 0 HG21 THR A 32 -0.617 -15.530 -0.063 1.00 0.00 H new ATOM 0 HG22 THR A 32 -1.701 -15.581 1.347 1.00 0.00 H new ATOM 0 HG23 THR A 32 -0.640 -16.964 0.990 1.00 0.00 H new ATOM 482 N ARG A 33 -2.137 -18.353 2.509 1.00 0.00 N ATOM 483 CA ARG A 33 -1.430 -19.212 3.467 1.00 0.00 C ATOM 484 C ARG A 33 -2.352 -20.178 4.234 1.00 0.00 C ATOM 485 O ARG A 33 -1.887 -20.971 5.061 1.00 0.00 O ATOM 486 CB ARG A 33 -0.513 -18.335 4.349 1.00 0.00 C ATOM 487 CG ARG A 33 -1.221 -17.586 5.490 1.00 0.00 C ATOM 488 CD ARG A 33 -1.037 -18.241 6.857 1.00 0.00 C ATOM 489 NE ARG A 33 -2.275 -18.220 7.661 1.00 0.00 N ATOM 490 CZ ARG A 33 -2.351 -18.358 8.974 1.00 0.00 C ATOM 491 NH1 ARG A 33 -1.269 -18.466 9.721 1.00 0.00 N ATOM 492 NH2 ARG A 33 -3.514 -18.418 9.575 1.00 0.00 N ATOM 0 H ARG A 33 -2.283 -17.405 2.856 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.789 -19.903 2.919 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.264 -18.968 4.779 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -0.014 -17.605 3.712 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.844 -16.564 5.532 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.286 -17.523 5.267 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.712 -19.273 6.722 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.245 -17.726 7.400 1.00 0.00 H new ATOM 0 HE ARG A 33 -3.152 -18.087 7.158 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.346 -18.444 9.288 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.356 -18.571 10.732 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -4.374 -18.358 9.029 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -3.559 -18.525 10.588 1.00 0.00 H new ATOM 506 N GLN A 34 -3.646 -20.163 3.909 1.00 0.00 N ATOM 507 CA GLN A 34 -4.745 -20.873 4.564 1.00 0.00 C ATOM 508 C GLN A 34 -5.674 -21.601 3.568 1.00 0.00 C ATOM 509 O GLN A 34 -6.778 -22.009 3.927 1.00 0.00 O ATOM 510 CB GLN A 34 -5.483 -19.872 5.466 1.00 0.00 C ATOM 511 CG GLN A 34 -6.500 -20.530 6.413 1.00 0.00 C ATOM 512 CD GLN A 34 -6.480 -20.024 7.856 1.00 0.00 C ATOM 513 OE1 GLN A 34 -5.831 -19.048 8.231 1.00 0.00 O ATOM 514 NE2 GLN A 34 -7.187 -20.715 8.721 1.00 0.00 N ATOM 0 H GLN A 34 -3.978 -19.610 3.119 1.00 0.00 H new ATOM 0 HA GLN A 34 -4.344 -21.680 5.177 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -4.752 -19.321 6.058 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -6.000 -19.144 4.840 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -7.500 -20.377 6.007 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -6.320 -21.605 6.421 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -7.725 -21.524 8.410 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -7.198 -20.443 9.704 1.00 0.00 H new ATOM 523 N ARG A 35 -5.233 -21.794 2.319 1.00 0.00 N ATOM 524 CA ARG A 35 -6.005 -22.465 1.267 1.00 0.00 C ATOM 525 C ARG A 35 -5.149 -23.535 0.578 1.00 0.00 C ATOM 526 O ARG A 35 -4.346 -24.186 1.242 1.00 0.00 O ATOM 527 CB ARG A 35 -6.611 -21.388 0.350 1.00 0.00 C ATOM 528 CG ARG A 35 -8.086 -21.645 0.010 1.00 0.00 C ATOM 529 CD ARG A 35 -8.303 -22.037 -1.457 1.00 0.00 C ATOM 530 NE ARG A 35 -9.639 -21.630 -1.926 1.00 0.00 N ATOM 531 CZ ARG A 35 -10.012 -20.384 -2.221 1.00 0.00 C ATOM 532 NH1 ARG A 35 -9.159 -19.384 -2.192 1.00 0.00 N ATOM 533 NH2 ARG A 35 -11.254 -20.104 -2.536 1.00 0.00 N ATOM 0 H ARG A 35 -4.313 -21.483 2.006 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.849 -23.027 1.668 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -6.520 -20.415 0.833 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -6.035 -21.340 -0.574 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -8.469 -22.438 0.653 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -8.666 -20.749 0.230 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -7.539 -21.569 -2.078 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -8.188 -23.115 -1.569 1.00 0.00 H new ATOM 0 HE ARG A 35 -10.339 -22.364 -2.034 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -8.185 -19.552 -1.939 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -9.471 -18.441 -2.422 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -11.954 -20.846 -2.558 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -11.520 -19.145 -2.759 1.00 0.00 H new ATOM 547 N TYR A 36 -5.329 -23.706 -0.737 1.00 0.00 N ATOM 548 CA TYR A 36 -4.525 -24.555 -1.617 1.00 0.00 C ATOM 549 C TYR A 36 -3.010 -24.478 -1.334 1.00 0.00 C ATOM 550 O TYR A 36 -2.295 -25.467 -1.468 1.00 0.00 O ATOM 551 CB TYR A 36 -4.845 -24.193 -3.085 1.00 0.00 C ATOM 552 CG TYR A 36 -4.244 -22.882 -3.576 1.00 0.00 C ATOM 553 CD1 TYR A 36 -2.868 -22.808 -3.874 1.00 0.00 C ATOM 554 CD2 TYR A 36 -5.043 -21.727 -3.724 1.00 0.00 C ATOM 555 CE1 TYR A 36 -2.275 -21.581 -4.233 1.00 0.00 C ATOM 556 CE2 TYR A 36 -4.460 -20.500 -4.096 1.00 0.00 C ATOM 557 CZ TYR A 36 -3.071 -20.426 -4.341 1.00 0.00 C ATOM 558 OH TYR A 36 -2.510 -19.248 -4.719 1.00 0.00 O ATOM 0 H TYR A 36 -6.078 -23.230 -1.240 1.00 0.00 H new ATOM 0 HA TYR A 36 -4.795 -25.592 -1.419 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -4.490 -25.000 -3.727 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -5.928 -24.144 -3.203 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -2.262 -23.701 -3.827 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -6.107 -21.785 -3.551 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -1.213 -21.528 -4.424 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -5.074 -19.617 -4.194 1.00 0.00 H new ATOM 0 HH TYR A 36 -3.199 -18.551 -4.745 1.00 0.00 H new HETATM 568 N NH2 A 37 -2.473 -23.327 -0.945 1.00 0.00 N TER 571 NH2 A 37