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 32 THR OG1 : rot 180:sc= 1.05 USER MOD Set 1.2: A 36 TYR OH : rot -90:sc= 1.16 USER MOD Single : A 1 TYR N :NH3+ 151:sc= 0.195 (180deg=0.0137) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 67:sc= 0.0939 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0 K(o=0,f=-0.8) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -0.33 X(o=-0.33,f=-0.64) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.059) USER MOD Single : A 34 GLN : amide:sc= -0.287 X(o=-0.29,f=-0.41) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -19.437 8.668 17.568 1.00 0.00 N ATOM 2 CA TYR A 1 -19.303 10.129 17.360 1.00 0.00 C ATOM 3 C TYR A 1 -18.772 10.810 18.628 1.00 0.00 C ATOM 4 O TYR A 1 -19.577 11.229 19.453 1.00 0.00 O ATOM 5 CB TYR A 1 -20.648 10.738 16.928 1.00 0.00 C ATOM 6 CG TYR A 1 -21.055 10.341 15.525 1.00 0.00 C ATOM 7 CD1 TYR A 1 -20.597 11.109 14.437 1.00 0.00 C ATOM 8 CD2 TYR A 1 -21.872 9.213 15.300 1.00 0.00 C ATOM 9 CE1 TYR A 1 -20.934 10.740 13.125 1.00 0.00 C ATOM 10 CE2 TYR A 1 -22.209 8.841 13.984 1.00 0.00 C ATOM 11 CZ TYR A 1 -21.731 9.606 12.888 1.00 0.00 C ATOM 12 OH TYR A 1 -22.026 9.256 11.606 1.00 0.00 O ATOM 0 H1 TYR A 1 -20.202 8.300 16.967 1.00 0.00 H new ATOM 0 H2 TYR A 1 -18.544 8.198 17.317 1.00 0.00 H new ATOM 0 H3 TYR A 1 -19.660 8.478 18.566 1.00 0.00 H new ATOM 0 HA TYR A 1 -18.582 10.299 16.560 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -21.423 10.425 17.627 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -20.584 11.824 16.988 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -19.986 11.982 14.612 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -22.239 8.635 16.136 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -20.579 11.330 12.293 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -22.830 7.975 13.809 1.00 0.00 H new ATOM 0 HH TYR A 1 -22.584 8.450 11.607 1.00 0.00 H new ATOM 24 N PRO A 2 -17.439 10.905 18.811 1.00 0.00 N ATOM 25 CA PRO A 2 -16.852 11.524 20.000 1.00 0.00 C ATOM 26 C PRO A 2 -16.990 13.057 19.997 1.00 0.00 C ATOM 27 O PRO A 2 -17.442 13.622 20.985 1.00 0.00 O ATOM 28 CB PRO A 2 -15.385 11.077 20.025 1.00 0.00 C ATOM 29 CG PRO A 2 -15.060 10.626 18.599 1.00 0.00 C ATOM 30 CD PRO A 2 -16.408 10.403 17.909 1.00 0.00 C ATOM 0 HA PRO A 2 -17.377 11.206 20.901 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -14.733 11.894 20.335 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -15.236 10.264 20.735 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -14.474 11.381 18.075 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -14.468 9.710 18.605 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -16.443 10.927 16.954 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -16.563 9.345 17.698 1.00 0.00 H new ATOM 38 N SER A 3 -16.604 13.699 18.880 1.00 0.00 N ATOM 39 CA SER A 3 -16.683 15.144 18.582 1.00 0.00 C ATOM 40 C SER A 3 -15.928 15.512 17.301 1.00 0.00 C ATOM 41 O SER A 3 -16.362 16.393 16.574 1.00 0.00 O ATOM 42 CB SER A 3 -16.123 16.018 19.717 1.00 0.00 C ATOM 43 OG SER A 3 -17.188 16.564 20.467 1.00 0.00 O ATOM 0 H SER A 3 -16.197 13.183 18.100 1.00 0.00 H new ATOM 0 HA SER A 3 -17.748 15.342 18.461 1.00 0.00 H new ATOM 0 HB2 SER A 3 -15.478 15.422 20.363 1.00 0.00 H new ATOM 0 HB3 SER A 3 -15.509 16.818 19.304 1.00 0.00 H new ATOM 0 HG SER A 3 -17.656 15.845 20.941 1.00 0.00 H new ATOM 49 N LYS A 4 -14.820 14.813 17.012 1.00 0.00 N ATOM 50 CA LYS A 4 -14.009 14.941 15.803 1.00 0.00 C ATOM 51 C LYS A 4 -13.858 13.557 15.151 1.00 0.00 C ATOM 52 O LYS A 4 -12.862 12.877 15.382 1.00 0.00 O ATOM 53 CB LYS A 4 -12.669 15.645 16.137 1.00 0.00 C ATOM 54 CG LYS A 4 -12.689 17.114 15.682 1.00 0.00 C ATOM 55 CD LYS A 4 -11.504 17.914 16.250 1.00 0.00 C ATOM 56 CE LYS A 4 -11.862 19.402 16.390 1.00 0.00 C ATOM 57 NZ LYS A 4 -11.598 20.181 15.152 1.00 0.00 N ATOM 0 H LYS A 4 -14.451 14.109 17.651 1.00 0.00 H new ATOM 0 HA LYS A 4 -14.496 15.578 15.065 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -12.486 15.596 17.210 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -11.847 15.121 15.649 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -12.665 17.156 14.593 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -13.623 17.578 15.998 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -11.221 17.511 17.223 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -10.639 17.804 15.596 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -12.916 19.493 16.653 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -11.290 19.832 17.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -11.858 21.176 15.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -10.588 20.120 14.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -12.163 19.792 14.370 1.00 0.00 H new ATOM 71 N PRO A 5 -14.887 13.085 14.419 1.00 0.00 N ATOM 72 CA PRO A 5 -14.812 11.845 13.665 1.00 0.00 C ATOM 73 C PRO A 5 -13.946 12.015 12.422 1.00 0.00 C ATOM 74 O PRO A 5 -14.132 12.967 11.652 1.00 0.00 O ATOM 75 CB PRO A 5 -16.259 11.477 13.315 1.00 0.00 C ATOM 76 CG PRO A 5 -17.042 12.788 13.399 1.00 0.00 C ATOM 77 CD PRO A 5 -16.169 13.746 14.206 1.00 0.00 C ATOM 0 HA PRO A 5 -14.342 11.048 14.242 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -16.324 11.044 12.317 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -16.656 10.737 14.010 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -17.244 13.187 12.405 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -18.007 12.636 13.883 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -16.033 14.686 13.671 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -16.641 13.987 15.159 1.00 0.00 H new ATOM 85 N ASP A 6 -13.001 11.095 12.223 1.00 0.00 N ATOM 86 CA ASP A 6 -12.122 11.086 11.051 1.00 0.00 C ATOM 87 C ASP A 6 -12.936 10.713 9.802 1.00 0.00 C ATOM 88 O ASP A 6 -13.790 9.829 9.843 1.00 0.00 O ATOM 89 CB ASP A 6 -10.958 10.095 11.245 1.00 0.00 C ATOM 90 CG ASP A 6 -10.391 10.034 12.677 1.00 0.00 C ATOM 91 OD1 ASP A 6 -10.104 11.104 13.257 1.00 0.00 O ATOM 92 OD2 ASP A 6 -10.297 8.904 13.207 1.00 0.00 O ATOM 0 H ASP A 6 -12.822 10.330 12.874 1.00 0.00 H new ATOM 0 HA ASP A 6 -11.698 12.082 10.923 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -11.297 9.099 10.961 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -10.153 10.365 10.562 1.00 0.00 H new ATOM 97 N ASN A 7 -12.665 11.384 8.672 1.00 0.00 N ATOM 98 CA ASN A 7 -13.314 11.093 7.399 1.00 0.00 C ATOM 99 C ASN A 7 -12.364 11.356 6.217 1.00 0.00 C ATOM 100 O ASN A 7 -11.505 12.235 6.309 1.00 0.00 O ATOM 101 CB ASN A 7 -14.631 11.894 7.307 1.00 0.00 C ATOM 102 CG ASN A 7 -14.484 13.411 7.159 1.00 0.00 C ATOM 103 OD1 ASN A 7 -13.624 14.079 7.717 1.00 0.00 O ATOM 104 ND2 ASN A 7 -15.372 14.026 6.401 1.00 0.00 N ATOM 0 H ASN A 7 -11.987 12.144 8.623 1.00 0.00 H new ATOM 0 HA ASN A 7 -13.564 10.033 7.345 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -15.202 11.520 6.458 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -15.220 11.691 8.202 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -15.333 15.039 6.289 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -16.097 13.488 5.927 1.00 0.00 H new ATOM 111 N PRO A 8 -12.514 10.628 5.091 1.00 0.00 N ATOM 112 CA PRO A 8 -11.764 10.923 3.885 1.00 0.00 C ATOM 113 C PRO A 8 -12.274 12.224 3.248 1.00 0.00 C ATOM 114 O PRO A 8 -13.457 12.556 3.342 1.00 0.00 O ATOM 115 CB PRO A 8 -11.939 9.708 2.970 1.00 0.00 C ATOM 116 CG PRO A 8 -13.199 8.994 3.465 1.00 0.00 C ATOM 117 CD PRO A 8 -13.463 9.546 4.866 1.00 0.00 C ATOM 0 HA PRO A 8 -10.705 11.088 4.084 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -12.046 10.014 1.929 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -11.071 9.051 3.022 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -14.043 9.186 2.803 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -13.053 7.914 3.491 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -14.487 9.910 4.949 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -13.340 8.765 5.616 1.00 0.00 H new ATOM 125 N GLY A 9 -11.368 12.946 2.577 1.00 0.00 N ATOM 126 CA GLY A 9 -11.682 14.177 1.862 1.00 0.00 C ATOM 127 C GLY A 9 -12.418 13.897 0.554 1.00 0.00 C ATOM 128 O GLY A 9 -13.615 14.142 0.481 1.00 0.00 O ATOM 0 H GLY A 9 -10.384 12.683 2.518 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -12.295 14.819 2.494 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -10.761 14.721 1.652 1.00 0.00 H new ATOM 132 N GLU A 10 -11.687 13.377 -0.440 1.00 0.00 N ATOM 133 CA GLU A 10 -12.146 12.894 -1.760 1.00 0.00 C ATOM 134 C GLU A 10 -10.959 12.552 -2.678 1.00 0.00 C ATOM 135 O GLU A 10 -11.022 11.548 -3.385 1.00 0.00 O ATOM 136 CB GLU A 10 -13.120 13.866 -2.478 1.00 0.00 C ATOM 137 CG GLU A 10 -14.588 13.396 -2.373 1.00 0.00 C ATOM 138 CD GLU A 10 -15.459 13.664 -3.603 1.00 0.00 C ATOM 139 OE1 GLU A 10 -15.982 14.793 -3.718 1.00 0.00 O ATOM 140 OE2 GLU A 10 -15.714 12.674 -4.336 1.00 0.00 O ATOM 0 H GLU A 10 -10.677 13.272 -0.340 1.00 0.00 H new ATOM 0 HA GLU A 10 -12.711 11.985 -1.553 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -13.026 14.861 -2.043 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -12.840 13.950 -3.528 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -14.594 12.325 -2.172 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -15.046 13.884 -1.513 1.00 0.00 H new ATOM 147 N ASP A 11 -9.879 13.340 -2.608 1.00 0.00 N ATOM 148 CA ASP A 11 -8.649 13.224 -3.407 1.00 0.00 C ATOM 149 C ASP A 11 -7.477 13.814 -2.598 1.00 0.00 C ATOM 150 O ASP A 11 -7.375 15.033 -2.448 1.00 0.00 O ATOM 151 CB ASP A 11 -8.801 13.987 -4.747 1.00 0.00 C ATOM 152 CG ASP A 11 -8.835 13.146 -6.031 1.00 0.00 C ATOM 153 OD1 ASP A 11 -8.935 11.898 -5.930 1.00 0.00 O ATOM 154 OD2 ASP A 11 -8.697 13.786 -7.107 1.00 0.00 O ATOM 0 H ASP A 11 -9.836 14.122 -1.954 1.00 0.00 H new ATOM 0 HA ASP A 11 -8.458 12.174 -3.630 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -9.720 14.571 -4.701 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -7.976 14.695 -4.828 1.00 0.00 H new ATOM 159 N ALA A 12 -6.609 12.964 -2.043 1.00 0.00 N ATOM 160 CA ALA A 12 -5.393 13.362 -1.329 1.00 0.00 C ATOM 161 C ALA A 12 -4.463 12.149 -1.157 1.00 0.00 C ATOM 162 O ALA A 12 -4.520 11.485 -0.117 1.00 0.00 O ATOM 163 CB ALA A 12 -5.752 14.021 0.014 1.00 0.00 C ATOM 0 H ALA A 12 -6.736 11.953 -2.079 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.853 14.106 -1.915 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.838 14.311 0.533 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -6.363 14.905 -0.166 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -6.309 13.314 0.629 1.00 0.00 H new ATOM 169 N PRO A 13 -3.642 11.797 -2.160 1.00 0.00 N ATOM 170 CA PRO A 13 -2.670 10.721 -2.029 1.00 0.00 C ATOM 171 C PRO A 13 -1.517 11.132 -1.099 1.00 0.00 C ATOM 172 O PRO A 13 -1.299 12.320 -0.853 1.00 0.00 O ATOM 173 CB PRO A 13 -2.186 10.429 -3.455 1.00 0.00 C ATOM 174 CG PRO A 13 -2.453 11.713 -4.247 1.00 0.00 C ATOM 175 CD PRO A 13 -3.477 12.501 -3.426 1.00 0.00 C ATOM 0 HA PRO A 13 -3.105 9.830 -1.576 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -1.126 10.174 -3.466 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -2.722 9.583 -3.886 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -1.536 12.286 -4.384 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -2.839 11.487 -5.241 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -3.133 13.522 -3.258 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -4.427 12.568 -3.956 1.00 0.00 H new ATOM 183 N ALA A 14 -0.769 10.116 -0.631 1.00 0.00 N ATOM 184 CA ALA A 14 0.397 10.194 0.265 1.00 0.00 C ATOM 185 C ALA A 14 0.003 10.121 1.763 1.00 0.00 C ATOM 186 O ALA A 14 0.794 10.484 2.631 1.00 0.00 O ATOM 187 CB ALA A 14 1.303 11.391 -0.068 1.00 0.00 C ATOM 0 H ALA A 14 -0.979 9.151 -0.888 1.00 0.00 H new ATOM 0 HA ALA A 14 0.997 9.303 0.080 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.150 11.408 0.618 1.00 0.00 H new ATOM 0 HB2 ALA A 14 1.667 11.298 -1.091 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.735 12.316 0.033 1.00 0.00 H new ATOM 193 N GLU A 15 -1.212 9.656 2.068 1.00 0.00 N ATOM 194 CA GLU A 15 -1.805 9.542 3.385 1.00 0.00 C ATOM 195 C GLU A 15 -3.041 8.645 3.208 1.00 0.00 C ATOM 196 O GLU A 15 -3.607 8.571 2.117 1.00 0.00 O ATOM 197 CB GLU A 15 -2.168 10.955 3.902 1.00 0.00 C ATOM 198 CG GLU A 15 -1.663 11.207 5.333 1.00 0.00 C ATOM 199 CD GLU A 15 -1.478 12.704 5.656 1.00 0.00 C ATOM 200 OE1 GLU A 15 -2.429 13.487 5.427 1.00 0.00 O ATOM 201 OE2 GLU A 15 -0.380 13.069 6.142 1.00 0.00 O ATOM 0 H GLU A 15 -1.846 9.327 1.340 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.132 9.105 4.123 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.743 11.703 3.233 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -3.250 11.081 3.875 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.368 10.773 6.042 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.713 10.691 5.472 1.00 0.00 H new ATOM 208 N ASP A 16 -3.412 7.916 4.259 1.00 0.00 N ATOM 209 CA ASP A 16 -4.556 6.978 4.390 1.00 0.00 C ATOM 210 C ASP A 16 -4.403 5.695 3.543 1.00 0.00 C ATOM 211 O ASP A 16 -4.547 4.586 4.047 1.00 0.00 O ATOM 212 CB ASP A 16 -5.872 7.724 4.093 1.00 0.00 C ATOM 213 CG ASP A 16 -7.078 7.051 4.756 1.00 0.00 C ATOM 214 OD1 ASP A 16 -7.307 7.312 5.967 1.00 0.00 O ATOM 215 OD2 ASP A 16 -7.755 6.267 4.056 1.00 0.00 O ATOM 0 H ASP A 16 -2.879 7.962 5.127 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.575 6.624 5.421 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -5.793 8.753 4.445 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -6.029 7.767 3.015 1.00 0.00 H new ATOM 220 N LEU A 17 -3.982 5.846 2.276 1.00 0.00 N ATOM 221 CA LEU A 17 -3.642 4.770 1.335 1.00 0.00 C ATOM 222 C LEU A 17 -2.592 3.798 1.894 1.00 0.00 C ATOM 223 O LEU A 17 -2.607 2.616 1.534 1.00 0.00 O ATOM 224 CB LEU A 17 -3.147 5.425 0.025 1.00 0.00 C ATOM 225 CG LEU A 17 -2.648 4.438 -1.054 1.00 0.00 C ATOM 226 CD1 LEU A 17 -3.787 3.582 -1.614 1.00 0.00 C ATOM 227 CD2 LEU A 17 -1.962 5.184 -2.192 1.00 0.00 C ATOM 0 H LEU A 17 -3.864 6.770 1.861 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.532 4.167 1.154 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.959 6.019 -0.395 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.339 6.116 0.265 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.930 3.775 -0.572 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -3.393 2.902 -2.369 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.240 3.006 -0.807 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.540 4.228 -2.065 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.619 4.470 -2.940 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.667 5.878 -2.649 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.109 5.739 -1.801 1.00 0.00 H new ATOM 239 N ALA A 18 -1.752 4.252 2.835 1.00 0.00 N ATOM 240 CA ALA A 18 -0.814 3.477 3.659 1.00 0.00 C ATOM 241 C ALA A 18 -1.505 2.481 4.620 1.00 0.00 C ATOM 242 O ALA A 18 -1.020 2.204 5.721 1.00 0.00 O ATOM 243 CB ALA A 18 0.097 4.471 4.397 1.00 0.00 C ATOM 0 H ALA A 18 -1.707 5.247 3.057 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.220 2.837 3.007 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.806 3.923 5.018 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.642 5.074 3.670 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.510 5.122 5.027 1.00 0.00 H new ATOM 249 N GLN A 19 -2.642 1.935 4.192 1.00 0.00 N ATOM 250 CA GLN A 19 -3.436 0.923 4.869 1.00 0.00 C ATOM 251 C GLN A 19 -4.254 0.103 3.875 1.00 0.00 C ATOM 252 O GLN A 19 -4.337 -1.105 4.054 1.00 0.00 O ATOM 253 CB GLN A 19 -4.374 1.597 5.867 1.00 0.00 C ATOM 254 CG GLN A 19 -4.640 0.640 7.017 1.00 0.00 C ATOM 255 CD GLN A 19 -5.655 1.167 8.025 1.00 0.00 C ATOM 256 OE1 GLN A 19 -6.214 2.241 7.908 1.00 0.00 O ATOM 257 NE2 GLN A 19 -5.933 0.414 9.066 1.00 0.00 N ATOM 0 H GLN A 19 -3.057 2.210 3.302 1.00 0.00 H new ATOM 0 HA GLN A 19 -2.757 0.248 5.390 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -3.928 2.519 6.240 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -5.310 1.870 5.380 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -4.998 -0.308 6.615 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -3.702 0.434 7.532 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -5.473 -0.489 9.179 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -6.609 0.733 9.760 1.00 0.00 H new ATOM 266 N TYR A 20 -4.809 0.701 2.812 1.00 0.00 N ATOM 267 CA TYR A 20 -5.604 0.002 1.794 1.00 0.00 C ATOM 268 C TYR A 20 -4.815 -1.161 1.187 1.00 0.00 C ATOM 269 O TYR A 20 -5.235 -2.313 1.244 1.00 0.00 O ATOM 270 CB TYR A 20 -6.003 1.015 0.709 1.00 0.00 C ATOM 271 CG TYR A 20 -6.791 0.430 -0.451 1.00 0.00 C ATOM 272 CD1 TYR A 20 -8.175 0.202 -0.302 1.00 0.00 C ATOM 273 CD2 TYR A 20 -6.153 0.103 -1.663 1.00 0.00 C ATOM 274 CE1 TYR A 20 -8.915 -0.343 -1.368 1.00 0.00 C ATOM 275 CE2 TYR A 20 -6.889 -0.456 -2.726 1.00 0.00 C ATOM 276 CZ TYR A 20 -8.275 -0.681 -2.575 1.00 0.00 C ATOM 277 OH TYR A 20 -9.000 -1.248 -3.575 1.00 0.00 O ATOM 0 H TYR A 20 -4.716 1.701 2.633 1.00 0.00 H new ATOM 0 HA TYR A 20 -6.498 -0.419 2.253 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -6.595 1.805 1.170 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.099 1.481 0.317 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -8.666 0.445 0.629 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -5.094 0.282 -1.778 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -9.978 -0.502 -1.259 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -6.396 -0.711 -3.652 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.417 -1.422 -4.343 1.00 0.00 H new ATOM 287 N ALA A 21 -3.621 -0.849 0.663 1.00 0.00 N ATOM 288 CA ALA A 21 -2.722 -1.852 0.097 1.00 0.00 C ATOM 289 C ALA A 21 -2.343 -2.928 1.127 1.00 0.00 C ATOM 290 O ALA A 21 -2.190 -4.088 0.754 1.00 0.00 O ATOM 291 CB ALA A 21 -1.485 -1.166 -0.497 1.00 0.00 C ATOM 0 H ALA A 21 -3.257 0.103 0.622 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.246 -2.371 -0.706 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.818 -1.919 -0.918 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.794 -0.475 -1.282 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.963 -0.616 0.286 1.00 0.00 H new ATOM 297 N ALA A 22 -2.241 -2.555 2.411 1.00 0.00 N ATOM 298 CA ALA A 22 -1.928 -3.421 3.546 1.00 0.00 C ATOM 299 C ALA A 22 -3.098 -4.327 3.921 1.00 0.00 C ATOM 300 O ALA A 22 -2.885 -5.519 4.085 1.00 0.00 O ATOM 301 CB ALA A 22 -1.486 -2.565 4.744 1.00 0.00 C ATOM 0 H ALA A 22 -2.383 -1.586 2.696 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.109 -4.078 3.253 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.253 -3.214 5.589 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.600 -1.990 4.473 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.290 -1.884 5.021 1.00 0.00 H new ATOM 307 N ASP A 23 -4.318 -3.795 4.040 1.00 0.00 N ATOM 308 CA ASP A 23 -5.538 -4.563 4.272 1.00 0.00 C ATOM 309 C ASP A 23 -5.693 -5.615 3.180 1.00 0.00 C ATOM 310 O ASP A 23 -5.852 -6.795 3.486 1.00 0.00 O ATOM 311 CB ASP A 23 -6.770 -3.639 4.345 1.00 0.00 C ATOM 312 CG ASP A 23 -7.541 -3.916 5.646 1.00 0.00 C ATOM 313 OD1 ASP A 23 -8.293 -4.913 5.672 1.00 0.00 O ATOM 314 OD2 ASP A 23 -7.285 -3.186 6.632 1.00 0.00 O ATOM 0 H ASP A 23 -4.485 -2.791 3.975 1.00 0.00 H new ATOM 0 HA ASP A 23 -5.462 -5.069 5.235 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.458 -2.595 4.310 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.416 -3.808 3.484 1.00 0.00 H new ATOM 319 N LEU A 24 -5.532 -5.209 1.913 1.00 0.00 N ATOM 320 CA LEU A 24 -5.590 -6.140 0.790 1.00 0.00 C ATOM 321 C LEU A 24 -4.450 -7.169 0.837 1.00 0.00 C ATOM 322 O LEU A 24 -4.696 -8.349 0.585 1.00 0.00 O ATOM 323 CB LEU A 24 -5.653 -5.367 -0.538 1.00 0.00 C ATOM 324 CG LEU A 24 -6.900 -4.464 -0.736 1.00 0.00 C ATOM 325 CD1 LEU A 24 -7.186 -4.304 -2.224 1.00 0.00 C ATOM 326 CD2 LEU A 24 -8.180 -4.984 -0.061 1.00 0.00 C ATOM 0 H LEU A 24 -5.361 -4.240 1.645 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.508 -6.723 0.869 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.761 -4.745 -0.617 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.614 -6.085 -1.357 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.648 -3.517 -0.259 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -8.062 -3.670 -2.360 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.326 -3.845 -2.712 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -7.375 -5.283 -2.666 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -8.999 -4.291 -0.252 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -8.432 -5.964 -0.466 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -8.017 -5.066 1.014 1.00 0.00 H new ATOM 338 N ARG A 25 -3.235 -6.773 1.243 1.00 0.00 N ATOM 339 CA ARG A 25 -2.095 -7.671 1.503 1.00 0.00 C ATOM 340 C ARG A 25 -2.320 -8.632 2.671 1.00 0.00 C ATOM 341 O ARG A 25 -1.818 -9.753 2.630 1.00 0.00 O ATOM 342 CB ARG A 25 -0.825 -6.830 1.748 1.00 0.00 C ATOM 343 CG ARG A 25 0.125 -6.835 0.538 1.00 0.00 C ATOM 344 CD ARG A 25 1.310 -7.761 0.824 1.00 0.00 C ATOM 345 NE ARG A 25 1.952 -8.242 -0.409 1.00 0.00 N ATOM 346 CZ ARG A 25 3.129 -8.846 -0.489 1.00 0.00 C ATOM 347 NH1 ARG A 25 3.875 -9.038 0.577 1.00 0.00 N ATOM 348 NH2 ARG A 25 3.568 -9.288 -1.637 1.00 0.00 N ATOM 0 H ARG A 25 -3.009 -5.791 1.405 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.980 -8.295 0.617 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.111 -5.804 1.977 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.299 -7.217 2.621 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.406 -7.170 -0.353 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.480 -5.824 0.336 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.044 -7.231 1.431 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.969 -8.614 1.410 1.00 0.00 H new ATOM 0 HE ARG A 25 1.445 -8.097 -1.282 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.551 -8.720 1.490 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.777 -9.505 0.490 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.004 -9.169 -2.479 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.475 -9.752 -1.692 1.00 0.00 H new ATOM 362 N HIS A 26 -3.041 -8.206 3.705 1.00 0.00 N ATOM 363 CA HIS A 26 -3.379 -9.005 4.875 1.00 0.00 C ATOM 364 C HIS A 26 -4.472 -10.009 4.528 1.00 0.00 C ATOM 365 O HIS A 26 -4.299 -11.207 4.781 1.00 0.00 O ATOM 366 CB HIS A 26 -3.804 -8.089 6.025 1.00 0.00 C ATOM 367 CG HIS A 26 -3.972 -8.837 7.320 1.00 0.00 C ATOM 368 ND1 HIS A 26 -2.979 -9.079 8.246 1.00 0.00 N ATOM 369 CD2 HIS A 26 -5.123 -9.424 7.783 1.00 0.00 C ATOM 370 CE1 HIS A 26 -3.526 -9.793 9.249 1.00 0.00 C ATOM 371 NE2 HIS A 26 -4.822 -10.021 9.006 1.00 0.00 N ATOM 0 H HIS A 26 -3.419 -7.260 3.751 1.00 0.00 H new ATOM 0 HA HIS A 26 -2.502 -9.567 5.196 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.059 -7.304 6.156 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -4.742 -7.598 5.767 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.084 -9.423 7.291 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.994 -10.133 10.125 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -5.469 -10.535 9.604 1.00 0.00 H new ATOM 378 N TYR A 27 -5.559 -9.539 3.900 1.00 0.00 N ATOM 379 CA TYR A 27 -6.625 -10.375 3.354 1.00 0.00 C ATOM 380 C TYR A 27 -6.031 -11.474 2.479 1.00 0.00 C ATOM 381 O TYR A 27 -6.268 -12.642 2.756 1.00 0.00 O ATOM 382 CB TYR A 27 -7.646 -9.537 2.562 1.00 0.00 C ATOM 383 CG TYR A 27 -9.066 -9.656 3.079 1.00 0.00 C ATOM 384 CD1 TYR A 27 -9.495 -8.837 4.141 1.00 0.00 C ATOM 385 CD2 TYR A 27 -9.955 -10.571 2.485 1.00 0.00 C ATOM 386 CE1 TYR A 27 -10.818 -8.938 4.617 1.00 0.00 C ATOM 387 CE2 TYR A 27 -11.276 -10.684 2.965 1.00 0.00 C ATOM 388 CZ TYR A 27 -11.705 -9.863 4.030 1.00 0.00 C ATOM 389 OH TYR A 27 -12.969 -9.999 4.513 1.00 0.00 O ATOM 0 H TYR A 27 -5.720 -8.542 3.757 1.00 0.00 H new ATOM 0 HA TYR A 27 -7.157 -10.836 4.186 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -7.345 -8.490 2.592 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -7.623 -9.845 1.517 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -8.811 -8.132 4.590 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -9.625 -11.187 1.661 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -11.151 -8.309 5.429 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -11.956 -11.395 2.520 1.00 0.00 H new ATOM 0 HH TYR A 27 -13.447 -10.678 3.993 1.00 0.00 H new ATOM 399 N ILE A 28 -5.224 -11.130 1.469 1.00 0.00 N ATOM 400 CA ILE A 28 -4.609 -12.126 0.580 1.00 0.00 C ATOM 401 C ILE A 28 -3.753 -13.136 1.337 1.00 0.00 C ATOM 402 O ILE A 28 -3.813 -14.323 1.030 1.00 0.00 O ATOM 403 CB ILE A 28 -3.830 -11.440 -0.563 1.00 0.00 C ATOM 404 CG1 ILE A 28 -4.275 -11.976 -1.940 1.00 0.00 C ATOM 405 CG2 ILE A 28 -2.293 -11.512 -0.438 1.00 0.00 C ATOM 406 CD1 ILE A 28 -4.119 -10.912 -3.035 1.00 0.00 C ATOM 0 H ILE A 28 -4.980 -10.165 1.245 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.418 -12.700 0.129 1.00 0.00 H new ATOM 0 HB ILE A 28 -4.085 -10.384 -0.474 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -3.684 -12.855 -2.198 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -5.316 -12.296 -1.888 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.835 -11.003 -1.286 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.980 -11.028 0.487 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -1.977 -12.555 -0.427 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -4.442 -11.324 -3.991 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -4.731 -10.044 -2.789 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -3.074 -10.611 -3.104 1.00 0.00 H new ATOM 417 N ASN A 29 -2.977 -12.681 2.328 1.00 0.00 N ATOM 418 CA ASN A 29 -2.189 -13.554 3.199 1.00 0.00 C ATOM 419 C ASN A 29 -3.093 -14.552 3.917 1.00 0.00 C ATOM 420 O ASN A 29 -2.836 -15.751 3.894 1.00 0.00 O ATOM 421 CB ASN A 29 -1.378 -12.717 4.210 1.00 0.00 C ATOM 422 CG ASN A 29 0.122 -12.846 4.007 1.00 0.00 C ATOM 423 OD1 ASN A 29 0.674 -13.938 3.979 1.00 0.00 O ATOM 424 ND2 ASN A 29 0.820 -11.741 3.898 1.00 0.00 N ATOM 0 H ASN A 29 -2.879 -11.690 2.548 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.487 -14.117 2.584 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -1.664 -11.669 4.120 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -1.632 -13.031 5.222 1.00 0.00 H new ATOM 0 HD21 ASN A 29 1.833 -11.786 3.789 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.350 -10.836 3.923 1.00 0.00 H new ATOM 431 N LEU A 30 -4.178 -14.077 4.534 1.00 0.00 N ATOM 432 CA LEU A 30 -5.155 -14.930 5.187 1.00 0.00 C ATOM 433 C LEU A 30 -5.845 -15.872 4.198 1.00 0.00 C ATOM 434 O LEU A 30 -5.953 -17.060 4.489 1.00 0.00 O ATOM 435 CB LEU A 30 -6.154 -14.061 5.970 1.00 0.00 C ATOM 436 CG LEU A 30 -5.852 -14.120 7.473 1.00 0.00 C ATOM 437 CD1 LEU A 30 -6.436 -12.897 8.170 1.00 0.00 C ATOM 438 CD2 LEU A 30 -6.441 -15.391 8.100 1.00 0.00 C ATOM 0 H LEU A 30 -4.398 -13.083 4.591 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.639 -15.578 5.896 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -6.099 -13.030 5.622 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -7.171 -14.407 5.783 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.770 -14.134 7.601 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -6.217 -12.947 9.237 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.994 -11.993 7.751 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -7.516 -12.875 8.022 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -6.214 -15.410 9.166 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -7.522 -15.399 7.959 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -6.006 -16.268 7.621 1.00 0.00 H new ATOM 450 N ILE A 31 -6.252 -15.373 3.029 1.00 0.00 N ATOM 451 CA ILE A 31 -6.893 -16.134 1.954 1.00 0.00 C ATOM 452 C ILE A 31 -5.952 -17.229 1.450 1.00 0.00 C ATOM 453 O ILE A 31 -6.324 -18.394 1.484 1.00 0.00 O ATOM 454 CB ILE A 31 -7.355 -15.183 0.823 1.00 0.00 C ATOM 455 CG1 ILE A 31 -8.486 -14.239 1.302 1.00 0.00 C ATOM 456 CG2 ILE A 31 -7.758 -15.946 -0.456 1.00 0.00 C ATOM 457 CD1 ILE A 31 -9.909 -14.804 1.246 1.00 0.00 C ATOM 0 H ILE A 31 -6.139 -14.386 2.796 1.00 0.00 H new ATOM 0 HA ILE A 31 -7.785 -16.628 2.340 1.00 0.00 H new ATOM 0 HB ILE A 31 -6.496 -14.564 0.562 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -8.274 -13.945 2.330 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -8.454 -13.332 0.698 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -8.074 -15.235 -1.219 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -6.905 -16.517 -0.823 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -8.580 -16.626 -0.230 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -10.613 -14.053 1.605 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -10.155 -15.069 0.218 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -9.973 -15.692 1.875 1.00 0.00 H new ATOM 468 N THR A 32 -4.734 -16.901 1.010 1.00 0.00 N ATOM 469 CA THR A 32 -3.749 -17.880 0.524 1.00 0.00 C ATOM 470 C THR A 32 -3.440 -18.939 1.586 1.00 0.00 C ATOM 471 O THR A 32 -3.406 -20.133 1.272 1.00 0.00 O ATOM 472 CB THR A 32 -2.485 -17.174 -0.013 1.00 0.00 C ATOM 473 OG1 THR A 32 -1.871 -17.971 -0.993 1.00 0.00 O ATOM 474 CG2 THR A 32 -1.382 -16.887 1.006 1.00 0.00 C ATOM 0 H THR A 32 -4.397 -15.939 0.980 1.00 0.00 H new ATOM 0 HA THR A 32 -4.186 -18.417 -0.318 1.00 0.00 H new ATOM 0 HB THR A 32 -2.872 -16.221 -0.373 1.00 0.00 H new ATOM 0 HG1 THR A 32 -1.071 -17.516 -1.330 1.00 0.00 H new ATOM 0 HG21 THR A 32 -0.548 -16.390 0.510 1.00 0.00 H new ATOM 0 HG22 THR A 32 -1.773 -16.242 1.793 1.00 0.00 H new ATOM 0 HG23 THR A 32 -1.037 -17.824 1.443 1.00 0.00 H new ATOM 482 N ARG A 33 -3.339 -18.528 2.865 1.00 0.00 N ATOM 483 CA ARG A 33 -3.202 -19.409 4.033 1.00 0.00 C ATOM 484 C ARG A 33 -4.514 -20.062 4.507 1.00 0.00 C ATOM 485 O ARG A 33 -4.537 -20.676 5.577 1.00 0.00 O ATOM 486 CB ARG A 33 -2.503 -18.666 5.186 1.00 0.00 C ATOM 487 CG ARG A 33 -1.033 -18.327 4.869 1.00 0.00 C ATOM 488 CD ARG A 33 -0.180 -18.304 6.146 1.00 0.00 C ATOM 489 NE ARG A 33 0.352 -19.654 6.465 1.00 0.00 N ATOM 490 CZ ARG A 33 1.396 -20.237 5.877 1.00 0.00 C ATOM 491 NH1 ARG A 33 2.112 -19.616 4.973 1.00 0.00 N ATOM 492 NH2 ARG A 33 1.740 -21.466 6.188 1.00 0.00 N ATOM 0 H ARG A 33 -3.351 -17.540 3.118 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.581 -20.241 3.702 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -3.046 -17.746 5.402 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -2.544 -19.279 6.086 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.630 -19.062 4.172 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.979 -17.357 4.375 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.647 -17.605 6.021 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.780 -17.941 6.980 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.123 -20.180 7.198 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.876 -18.661 4.703 1.00 0.00 H new ATOM 0 HH12 ARG A 33 2.906 -20.087 4.539 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.206 -21.984 6.886 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.541 -21.902 5.732 1.00 0.00 H new ATOM 506 N GLN A 34 -5.584 -19.977 3.716 1.00 0.00 N ATOM 507 CA GLN A 34 -6.909 -20.537 3.976 1.00 0.00 C ATOM 508 C GLN A 34 -7.577 -21.083 2.696 1.00 0.00 C ATOM 509 O GLN A 34 -8.794 -21.253 2.639 1.00 0.00 O ATOM 510 CB GLN A 34 -7.753 -19.477 4.712 1.00 0.00 C ATOM 511 CG GLN A 34 -9.078 -19.989 5.303 1.00 0.00 C ATOM 512 CD GLN A 34 -10.307 -19.553 4.501 1.00 0.00 C ATOM 513 OE1 GLN A 34 -10.491 -18.398 4.154 1.00 0.00 O ATOM 514 NE2 GLN A 34 -11.214 -20.460 4.195 1.00 0.00 N ATOM 0 H GLN A 34 -5.546 -19.486 2.823 1.00 0.00 H new ATOM 0 HA GLN A 34 -6.819 -21.411 4.622 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -7.154 -19.054 5.518 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -7.973 -18.665 4.019 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -9.051 -21.078 5.349 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -9.174 -19.629 6.327 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -11.079 -21.431 4.476 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -12.051 -20.190 3.677 1.00 0.00 H new ATOM 523 N ARG A 35 -6.800 -21.374 1.642 1.00 0.00 N ATOM 524 CA ARG A 35 -7.330 -21.851 0.356 1.00 0.00 C ATOM 525 C ARG A 35 -6.605 -23.118 -0.111 1.00 0.00 C ATOM 526 O ARG A 35 -6.292 -23.985 0.700 1.00 0.00 O ATOM 527 CB ARG A 35 -7.358 -20.688 -0.652 1.00 0.00 C ATOM 528 CG ARG A 35 -8.566 -20.779 -1.589 1.00 0.00 C ATOM 529 CD ARG A 35 -9.785 -20.106 -0.939 1.00 0.00 C ATOM 530 NE ARG A 35 -10.993 -20.261 -1.768 1.00 0.00 N ATOM 531 CZ ARG A 35 -11.257 -19.645 -2.914 1.00 0.00 C ATOM 532 NH1 ARG A 35 -10.438 -18.760 -3.431 1.00 0.00 N ATOM 533 NH2 ARG A 35 -12.362 -19.908 -3.566 1.00 0.00 N ATOM 0 H ARG A 35 -5.784 -21.285 1.658 1.00 0.00 H new ATOM 0 HA ARG A 35 -8.366 -22.173 0.464 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -7.386 -19.741 -0.114 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -6.440 -20.694 -1.240 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -8.337 -20.297 -2.539 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -8.790 -21.823 -1.807 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -9.960 -20.540 0.045 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -9.579 -19.046 -0.788 1.00 0.00 H new ATOM 0 HE ARG A 35 -11.701 -20.910 -1.425 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -9.569 -18.528 -2.950 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -10.670 -18.304 -4.314 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -13.024 -20.589 -3.194 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -12.560 -19.432 -4.446 1.00 0.00 H new ATOM 547 N TYR A 36 -6.367 -23.216 -1.419 1.00 0.00 N ATOM 548 CA TYR A 36 -5.534 -24.203 -2.104 1.00 0.00 C ATOM 549 C TYR A 36 -4.197 -24.485 -1.388 1.00 0.00 C ATOM 550 O TYR A 36 -3.679 -25.593 -1.437 1.00 0.00 O ATOM 551 CB TYR A 36 -5.304 -23.707 -3.542 1.00 0.00 C ATOM 552 CG TYR A 36 -4.469 -22.429 -3.646 1.00 0.00 C ATOM 553 CD1 TYR A 36 -3.064 -22.510 -3.557 1.00 0.00 C ATOM 554 CD2 TYR A 36 -5.088 -21.168 -3.769 1.00 0.00 C ATOM 555 CE1 TYR A 36 -2.282 -21.344 -3.525 1.00 0.00 C ATOM 556 CE2 TYR A 36 -4.307 -19.993 -3.760 1.00 0.00 C ATOM 557 CZ TYR A 36 -2.906 -20.076 -3.625 1.00 0.00 C ATOM 558 OH TYR A 36 -2.167 -18.940 -3.553 1.00 0.00 O ATOM 0 H TYR A 36 -6.784 -22.557 -2.077 1.00 0.00 H new ATOM 0 HA TYR A 36 -6.058 -25.159 -2.102 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -4.811 -24.496 -4.110 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -6.272 -23.533 -4.012 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -2.585 -23.477 -3.513 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -6.161 -21.102 -3.870 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -1.209 -21.414 -3.425 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -4.783 -19.028 -3.857 1.00 0.00 H new ATOM 0 HH TYR A 36 -2.102 -18.651 -2.619 1.00 0.00 H new HETATM 568 N NH2 A 37 -3.599 -23.509 -0.715 1.00 0.00 N TER 571 NH2 A 37