USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 134 hydrogens (5 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.152 USER MOD Single : A 29 ASN : amide:sc= -0.543 K(o=-0.54,f=-0.0078) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -1.03! K(o=-1!,f=-0.27) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 23 -1.036 0.740 -0.964 1.00 1.00 C HETATM 2 O ACE A 23 -1.299 0.571 -2.136 1.00 1.00 O HETATM 3 CH3 ACE A 23 -2.114 1.169 0.023 1.00 1.00 C HETATM 0 H1 ACE A 23 -2.214 0.415 0.804 1.00 1.00 H new HETATM 0 H2 ACE A 23 -1.837 2.122 0.473 1.00 1.00 H new HETATM 0 H3 ACE A 23 -3.064 1.277 -0.500 1.00 1.00 H new ATOM 7 N LEU A 24 0.163 0.558 -0.478 1.00 1.00 N ATOM 8 CA LEU A 24 1.302 0.139 -1.346 1.00 1.00 C ATOM 9 C LEU A 24 1.005 -1.115 -2.127 1.00 1.00 C ATOM 10 O LEU A 24 1.607 -1.411 -3.135 1.00 1.00 O ATOM 11 CB LEU A 24 2.524 -0.034 -0.420 1.00 1.00 C ATOM 12 CG LEU A 24 3.834 -0.285 -1.218 1.00 1.00 C ATOM 13 CD1 LEU A 24 4.396 1.060 -1.739 1.00 1.00 C ATOM 14 CD2 LEU A 24 4.868 -0.914 -0.265 1.00 1.00 C ATOM 0 H LEU A 24 0.405 0.685 0.505 1.00 1.00 H new ATOM 0 HA LEU A 24 1.495 0.898 -2.105 1.00 1.00 H new ATOM 0 HB2 LEU A 24 2.641 0.858 0.195 1.00 1.00 H new ATOM 0 HB3 LEU A 24 2.348 -0.869 0.259 1.00 1.00 H new ATOM 0 HG LEU A 24 3.631 -0.945 -2.062 1.00 1.00 H new ATOM 0 HD11 LEU A 24 5.314 0.879 -2.298 1.00 1.00 H new ATOM 0 HD12 LEU A 24 3.662 1.533 -2.391 1.00 1.00 H new ATOM 0 HD13 LEU A 24 4.608 1.717 -0.895 1.00 1.00 H new ATOM 0 HD21 LEU A 24 5.796 -1.099 -0.806 1.00 1.00 H new ATOM 0 HD22 LEU A 24 5.060 -0.233 0.564 1.00 1.00 H new ATOM 0 HD23 LEU A 24 4.480 -1.856 0.122 1.00 1.00 H new ATOM 26 N ARG A 25 0.037 -1.814 -1.634 1.00 1.00 N ATOM 27 CA ARG A 25 -0.350 -3.076 -2.309 1.00 1.00 C ATOM 28 C ARG A 25 -1.081 -2.612 -3.544 1.00 1.00 C ATOM 29 O ARG A 25 -0.884 -3.167 -4.601 1.00 1.00 O ATOM 30 CB ARG A 25 -1.267 -3.918 -1.377 1.00 1.00 C ATOM 31 CG ARG A 25 -0.465 -5.144 -0.930 1.00 1.00 C ATOM 32 CD ARG A 25 0.515 -4.730 0.176 1.00 1.00 C ATOM 33 NE ARG A 25 -0.125 -5.155 1.468 1.00 1.00 N ATOM 34 CZ ARG A 25 0.040 -4.518 2.598 1.00 1.00 C ATOM 35 NH1 ARG A 25 0.813 -3.470 2.615 1.00 1.00 N ATOM 36 NH2 ARG A 25 -0.573 -4.962 3.660 1.00 1.00 N ATOM 0 H ARG A 25 -0.501 -1.574 -0.802 1.00 1.00 H new ATOM 0 HA ARG A 25 0.496 -3.718 -2.554 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -1.581 -3.330 -0.515 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -2.172 -4.222 -1.902 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -1.138 -5.920 -0.565 1.00 1.00 H new ATOM 0 HG3 ARG A 25 0.079 -5.566 -1.775 1.00 1.00 H new ATOM 0 HD2 ARG A 25 1.483 -5.212 0.042 1.00 1.00 H new ATOM 0 HD3 ARG A 25 0.690 -3.654 0.161 1.00 1.00 H new ATOM 0 HE ARG A 25 -0.719 -5.984 1.463 1.00 1.00 H new ATOM 0 HH11 ARG A 25 1.274 -3.163 1.759 1.00 1.00 H new ATOM 0 HH12 ARG A 25 0.957 -2.957 3.485 1.00 1.00 H new ATOM 0 HH21 ARG A 25 -1.166 -5.790 3.598 1.00 1.00 H new ATOM 0 HH22 ARG A 25 -0.459 -4.482 4.553 1.00 1.00 H new ATOM 50 N HIS A 26 -1.886 -1.595 -3.397 1.00 1.00 N ATOM 51 CA HIS A 26 -2.639 -1.076 -4.569 1.00 1.00 C ATOM 52 C HIS A 26 -1.705 -0.907 -5.772 1.00 1.00 C ATOM 53 O HIS A 26 -2.134 -0.944 -6.905 1.00 1.00 O ATOM 54 CB HIS A 26 -3.270 0.282 -4.247 1.00 1.00 C ATOM 55 CG HIS A 26 -4.338 0.520 -5.313 1.00 1.00 C ATOM 56 ND1 HIS A 26 -4.123 1.244 -6.370 1.00 1.00 N ATOM 57 CD2 HIS A 26 -5.615 0.026 -5.321 1.00 1.00 C ATOM 58 CE1 HIS A 26 -5.278 1.158 -6.976 1.00 1.00 C ATOM 59 NE2 HIS A 26 -6.215 0.446 -6.403 1.00 1.00 N ATOM 0 H HIS A 26 -2.053 -1.104 -2.519 1.00 1.00 H new ATOM 0 HA HIS A 26 -3.422 -1.796 -4.806 1.00 1.00 H new ATOM 0 HB2 HIS A 26 -3.709 0.280 -3.250 1.00 1.00 H new ATOM 0 HB3 HIS A 26 -2.520 1.073 -4.264 1.00 1.00 H new ATOM 0 HD2 HIS A 26 -6.053 -0.604 -4.561 1.00 1.00 H new ATOM 0 HE1 HIS A 26 -5.453 1.657 -7.917 1.00 1.00 H new ATOM 0 HE2 HIS A 26 -7.168 0.266 -6.719 1.00 1.00 H new ATOM 67 N TYR A 27 -0.440 -0.721 -5.483 1.00 1.00 N ATOM 68 CA TYR A 27 0.556 -0.550 -6.578 1.00 1.00 C ATOM 69 C TYR A 27 1.608 -1.668 -6.635 1.00 1.00 C ATOM 70 O TYR A 27 2.182 -1.896 -7.676 1.00 1.00 O ATOM 71 CB TYR A 27 1.262 0.827 -6.397 1.00 1.00 C ATOM 72 CG TYR A 27 2.458 0.851 -7.356 1.00 1.00 C ATOM 73 CD1 TYR A 27 2.240 1.001 -8.708 1.00 1.00 C ATOM 74 CD2 TYR A 27 3.748 0.684 -6.889 1.00 1.00 C ATOM 75 CE1 TYR A 27 3.297 0.977 -9.590 1.00 1.00 C ATOM 76 CE2 TYR A 27 4.805 0.661 -7.774 1.00 1.00 C ATOM 77 CZ TYR A 27 4.581 0.807 -9.126 1.00 1.00 C ATOM 78 OH TYR A 27 5.635 0.769 -10.011 1.00 1.00 O ATOM 0 H TYR A 27 -0.058 -0.681 -4.538 1.00 1.00 H new ATOM 0 HA TYR A 27 0.012 -0.598 -7.521 1.00 1.00 H new ATOM 0 HB2 TYR A 27 0.575 1.644 -6.618 1.00 1.00 H new ATOM 0 HB3 TYR A 27 1.592 0.958 -5.366 1.00 1.00 H new ATOM 0 HD1 TYR A 27 1.235 1.138 -9.078 1.00 1.00 H new ATOM 0 HD2 TYR A 27 3.928 0.571 -5.830 1.00 1.00 H new ATOM 0 HE1 TYR A 27 3.118 1.092 -10.649 1.00 1.00 H new ATOM 0 HE2 TYR A 27 5.812 0.528 -7.407 1.00 1.00 H new ATOM 0 HH TYR A 27 6.472 0.644 -9.517 1.00 1.00 H new ATOM 88 N LEU A 28 1.851 -2.372 -5.571 1.00 1.00 N ATOM 89 CA LEU A 28 2.882 -3.453 -5.614 1.00 1.00 C ATOM 90 C LEU A 28 2.161 -4.694 -6.083 1.00 1.00 C ATOM 91 O LEU A 28 2.625 -5.496 -6.871 1.00 1.00 O ATOM 92 CB LEU A 28 3.424 -3.630 -4.198 1.00 1.00 C ATOM 93 CG LEU A 28 4.897 -4.111 -4.183 1.00 1.00 C ATOM 94 CD1 LEU A 28 5.509 -3.794 -2.797 1.00 1.00 C ATOM 95 CD2 LEU A 28 4.945 -5.636 -4.404 1.00 1.00 C ATOM 0 H LEU A 28 1.384 -2.251 -4.672 1.00 1.00 H new ATOM 0 HA LEU A 28 3.718 -3.232 -6.278 1.00 1.00 H new ATOM 0 HB2 LEU A 28 3.349 -2.684 -3.663 1.00 1.00 H new ATOM 0 HB3 LEU A 28 2.805 -4.349 -3.662 1.00 1.00 H new ATOM 0 HG LEU A 28 5.454 -3.607 -4.973 1.00 1.00 H new ATOM 0 HD11 LEU A 28 6.546 -4.128 -2.772 1.00 1.00 H new ATOM 0 HD12 LEU A 28 5.469 -2.719 -2.619 1.00 1.00 H new ATOM 0 HD13 LEU A 28 4.943 -4.312 -2.022 1.00 1.00 H new ATOM 0 HD21 LEU A 28 5.982 -5.973 -4.393 1.00 1.00 H new ATOM 0 HD22 LEU A 28 4.393 -6.136 -3.609 1.00 1.00 H new ATOM 0 HD23 LEU A 28 4.495 -5.878 -5.367 1.00 1.00 H new ATOM 107 N ASN A 29 0.975 -4.775 -5.564 1.00 1.00 N ATOM 108 CA ASN A 29 0.087 -5.920 -5.873 1.00 1.00 C ATOM 109 C ASN A 29 -0.440 -5.729 -7.289 1.00 1.00 C ATOM 110 O ASN A 29 -0.545 -6.661 -8.062 1.00 1.00 O ATOM 111 CB ASN A 29 -1.019 -5.911 -4.827 1.00 1.00 C ATOM 112 CG ASN A 29 -1.862 -7.161 -4.856 1.00 1.00 C ATOM 113 OD1 ASN A 29 -1.825 -7.982 -3.964 1.00 1.00 O ATOM 114 ND2 ASN A 29 -2.644 -7.334 -5.872 1.00 1.00 N ATOM 0 H ASN A 29 0.577 -4.084 -4.928 1.00 1.00 H new ATOM 0 HA ASN A 29 0.592 -6.885 -5.837 1.00 1.00 H new ATOM 0 HB2 ASN A 29 -0.576 -5.800 -3.837 1.00 1.00 H new ATOM 0 HB3 ASN A 29 -1.659 -5.043 -4.989 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -3.234 -8.164 -5.926 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -2.671 -6.640 -6.619 1.00 1.00 H new ATOM 121 N LEU A 30 -0.760 -4.504 -7.595 1.00 1.00 N ATOM 122 CA LEU A 30 -1.281 -4.194 -8.954 1.00 1.00 C ATOM 123 C LEU A 30 -0.109 -4.275 -9.932 1.00 1.00 C ATOM 124 O LEU A 30 -0.302 -4.448 -11.118 1.00 1.00 O ATOM 125 CB LEU A 30 -1.859 -2.805 -8.886 1.00 1.00 C ATOM 126 CG LEU A 30 -2.452 -2.283 -10.232 1.00 1.00 C ATOM 127 CD1 LEU A 30 -3.510 -1.183 -9.913 1.00 1.00 C ATOM 128 CD2 LEU A 30 -1.321 -1.668 -11.121 1.00 1.00 C ATOM 0 H LEU A 30 -0.684 -3.706 -6.965 1.00 1.00 H new ATOM 0 HA LEU A 30 -2.051 -4.889 -9.289 1.00 1.00 H new ATOM 0 HB2 LEU A 30 -2.642 -2.788 -8.128 1.00 1.00 H new ATOM 0 HB3 LEU A 30 -1.081 -2.117 -8.556 1.00 1.00 H new ATOM 0 HG LEU A 30 -2.912 -3.111 -10.772 1.00 1.00 H new ATOM 0 HD11 LEU A 30 -3.935 -0.806 -10.843 1.00 1.00 H new ATOM 0 HD12 LEU A 30 -4.303 -1.608 -9.298 1.00 1.00 H new ATOM 0 HD13 LEU A 30 -3.033 -0.364 -9.375 1.00 1.00 H new ATOM 0 HD21 LEU A 30 -1.749 -1.308 -12.057 1.00 1.00 H new ATOM 0 HD22 LEU A 30 -0.854 -0.837 -10.592 1.00 1.00 H new ATOM 0 HD23 LEU A 30 -0.571 -2.430 -11.334 1.00 1.00 H new ATOM 140 N LEU A 31 1.084 -4.172 -9.407 1.00 1.00 N ATOM 141 CA LEU A 31 2.274 -4.228 -10.303 1.00 1.00 C ATOM 142 C LEU A 31 2.570 -5.656 -10.634 1.00 1.00 C ATOM 143 O LEU A 31 2.782 -5.947 -11.790 1.00 1.00 O ATOM 144 CB LEU A 31 3.470 -3.583 -9.593 1.00 1.00 C ATOM 145 CG LEU A 31 4.775 -3.714 -10.426 1.00 1.00 C ATOM 146 CD1 LEU A 31 5.104 -2.332 -11.015 1.00 1.00 C ATOM 147 CD2 LEU A 31 5.919 -4.189 -9.500 1.00 1.00 C ATOM 0 H LEU A 31 1.283 -4.054 -8.414 1.00 1.00 H new ATOM 0 HA LEU A 31 2.077 -3.684 -11.227 1.00 1.00 H new ATOM 0 HB2 LEU A 31 3.259 -2.529 -9.411 1.00 1.00 H new ATOM 0 HB3 LEU A 31 3.611 -4.053 -8.620 1.00 1.00 H new ATOM 0 HG LEU A 31 4.653 -4.438 -11.232 1.00 1.00 H new ATOM 0 HD11 LEU A 31 6.018 -2.396 -11.606 1.00 1.00 H new ATOM 0 HD12 LEU A 31 4.283 -2.003 -11.652 1.00 1.00 H new ATOM 0 HD13 LEU A 31 5.245 -1.616 -10.206 1.00 1.00 H new ATOM 0 HD21 LEU A 31 6.839 -4.284 -10.077 1.00 1.00 H new ATOM 0 HD22 LEU A 31 6.065 -3.463 -8.700 1.00 1.00 H new ATOM 0 HD23 LEU A 31 5.660 -5.156 -9.069 1.00 1.00 H new ATOM 159 N THR A 32 2.589 -6.538 -9.682 1.00 1.00 N ATOM 160 CA THR A 32 2.887 -7.941 -10.097 1.00 1.00 C ATOM 161 C THR A 32 1.740 -8.411 -11.009 1.00 1.00 C ATOM 162 O THR A 32 1.915 -9.208 -11.911 1.00 1.00 O ATOM 163 CB THR A 32 3.009 -8.800 -8.822 1.00 1.00 C ATOM 164 OG1 THR A 32 3.648 -9.991 -9.260 1.00 1.00 O ATOM 165 CG2 THR A 32 1.665 -9.283 -8.230 1.00 1.00 C ATOM 0 H THR A 32 2.423 -6.372 -8.689 1.00 1.00 H new ATOM 0 HA THR A 32 3.822 -8.024 -10.650 1.00 1.00 H new ATOM 0 HB THR A 32 3.512 -8.201 -8.063 1.00 1.00 H new ATOM 0 HG1 THR A 32 3.766 -10.598 -8.499 1.00 1.00 H new ATOM 0 HG21 THR A 32 1.854 -9.879 -7.337 1.00 1.00 H new ATOM 0 HG22 THR A 32 1.052 -8.421 -7.968 1.00 1.00 H new ATOM 0 HG23 THR A 32 1.140 -9.891 -8.967 1.00 1.00 H new ATOM 173 N ARG A 33 0.578 -7.865 -10.765 1.00 1.00 N ATOM 174 CA ARG A 33 -0.604 -8.259 -11.583 1.00 1.00 C ATOM 175 C ARG A 33 -0.562 -7.691 -12.996 1.00 1.00 C ATOM 176 O ARG A 33 -1.208 -8.220 -13.880 1.00 1.00 O ATOM 177 CB ARG A 33 -1.856 -7.778 -10.842 1.00 1.00 C ATOM 178 CG ARG A 33 -2.212 -8.805 -9.724 1.00 1.00 C ATOM 179 CD ARG A 33 -3.529 -9.502 -10.046 1.00 1.00 C ATOM 180 NE ARG A 33 -4.574 -8.431 -10.017 1.00 1.00 N ATOM 181 CZ ARG A 33 -5.501 -8.276 -10.929 1.00 1.00 C ATOM 182 NH1 ARG A 33 -5.573 -9.086 -11.948 1.00 1.00 N ATOM 183 NH2 ARG A 33 -6.343 -7.294 -10.783 1.00 1.00 N ATOM 0 H ARG A 33 0.398 -7.169 -10.041 1.00 1.00 H new ATOM 0 HA ARG A 33 -0.608 -9.342 -11.703 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -1.681 -6.794 -10.407 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -2.689 -7.675 -11.538 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -1.415 -9.543 -9.632 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -2.288 -8.296 -8.763 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -3.488 -9.983 -11.024 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -3.748 -10.282 -9.316 1.00 1.00 H new ATOM 0 HE ARG A 33 -4.563 -7.778 -9.234 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -4.903 -9.850 -12.041 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -6.299 -8.956 -12.652 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -6.268 -6.674 -9.977 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -7.077 -7.145 -11.475 1.00 1.00 H new ATOM 197 N GLN A 34 0.183 -6.634 -13.172 1.00 1.00 N ATOM 198 CA GLN A 34 0.299 -6.003 -14.518 1.00 1.00 C ATOM 199 C GLN A 34 1.676 -6.264 -15.154 1.00 1.00 C ATOM 200 O GLN A 34 1.827 -6.193 -16.355 1.00 1.00 O ATOM 201 CB GLN A 34 0.037 -4.496 -14.325 1.00 1.00 C ATOM 202 CG GLN A 34 1.282 -3.711 -13.794 1.00 1.00 C ATOM 203 CD GLN A 34 2.035 -3.001 -14.923 1.00 1.00 C ATOM 204 OE1 GLN A 34 2.658 -1.978 -14.734 1.00 1.00 O ATOM 205 NE2 GLN A 34 2.031 -3.480 -16.130 1.00 1.00 N ATOM 0 H GLN A 34 0.720 -6.177 -12.435 1.00 1.00 H new ATOM 0 HA GLN A 34 -0.427 -6.435 -15.207 1.00 1.00 H new ATOM 0 HB2 GLN A 34 -0.277 -4.065 -15.276 1.00 1.00 H new ATOM 0 HB3 GLN A 34 -0.790 -4.365 -13.627 1.00 1.00 H new ATOM 0 HG2 GLN A 34 0.960 -2.977 -13.055 1.00 1.00 H new ATOM 0 HG3 GLN A 34 1.956 -4.401 -13.286 1.00 1.00 H new ATOM 0 HE21 GLN A 34 1.520 -4.339 -16.336 1.00 1.00 H new ATOM 0 HE22 GLN A 34 2.538 -2.998 -16.872 1.00 1.00 H new ATOM 214 N ARG A 35 2.631 -6.549 -14.314 1.00 1.00 N ATOM 215 CA ARG A 35 4.024 -6.825 -14.777 1.00 1.00 C ATOM 216 C ARG A 35 4.336 -8.316 -14.831 1.00 1.00 C ATOM 217 O ARG A 35 4.936 -8.750 -15.794 1.00 1.00 O ATOM 218 CB ARG A 35 5.010 -6.104 -13.822 1.00 1.00 C ATOM 219 CG ARG A 35 6.364 -5.855 -14.542 1.00 1.00 C ATOM 220 CD ARG A 35 6.493 -4.370 -14.942 1.00 1.00 C ATOM 221 NE ARG A 35 7.046 -3.624 -13.757 1.00 1.00 N ATOM 222 CZ ARG A 35 8.265 -3.142 -13.699 1.00 1.00 C ATOM 223 NH1 ARG A 35 9.086 -3.306 -14.696 1.00 1.00 N ATOM 224 NH2 ARG A 35 8.622 -2.505 -12.618 1.00 1.00 N ATOM 0 H ARG A 35 2.504 -6.604 -13.303 1.00 1.00 H new ATOM 0 HA ARG A 35 4.129 -6.450 -15.795 1.00 1.00 H new ATOM 0 HB2 ARG A 35 4.584 -5.156 -13.494 1.00 1.00 H new ATOM 0 HB3 ARG A 35 5.170 -6.707 -12.928 1.00 1.00 H new ATOM 0 HG2 ARG A 35 7.189 -6.135 -13.887 1.00 1.00 H new ATOM 0 HG3 ARG A 35 6.433 -6.485 -15.429 1.00 1.00 H new ATOM 0 HD2 ARG A 35 7.152 -4.262 -15.804 1.00 1.00 H new ATOM 0 HD3 ARG A 35 5.523 -3.966 -15.230 1.00 1.00 H new ATOM 0 HE ARG A 35 6.437 -3.485 -12.951 1.00 1.00 H new ATOM 0 HH11 ARG A 35 8.783 -3.812 -15.528 1.00 1.00 H new ATOM 0 HH12 ARG A 35 10.032 -2.929 -14.645 1.00 1.00 H new ATOM 0 HH21 ARG A 35 7.960 -2.394 -11.850 1.00 1.00 H new ATOM 0 HH22 ARG A 35 9.563 -2.118 -12.541 1.00 1.00 H new ATOM 238 N TYR A 36 3.950 -9.080 -13.837 1.00 1.00 N ATOM 239 CA TYR A 36 4.251 -10.531 -13.906 1.00 1.00 C ATOM 240 C TYR A 36 3.092 -11.132 -14.706 1.00 1.00 C ATOM 241 O TYR A 36 3.084 -12.290 -15.064 1.00 1.00 O ATOM 242 CB TYR A 36 4.300 -11.088 -12.480 1.00 1.00 C ATOM 243 CG TYR A 36 5.759 -11.123 -12.030 1.00 1.00 C ATOM 244 CD1 TYR A 36 6.617 -12.095 -12.493 1.00 1.00 C ATOM 245 CD2 TYR A 36 6.236 -10.166 -11.160 1.00 1.00 C ATOM 246 CE1 TYR A 36 7.934 -12.106 -12.093 1.00 1.00 C ATOM 247 CE2 TYR A 36 7.550 -10.175 -10.759 1.00 1.00 C ATOM 248 CZ TYR A 36 8.411 -11.144 -11.222 1.00 1.00 C ATOM 249 OH TYR A 36 9.730 -11.141 -10.819 1.00 1.00 O ATOM 0 H TYR A 36 3.452 -8.766 -13.004 1.00 1.00 H new ATOM 0 HA TYR A 36 5.208 -10.760 -14.375 1.00 1.00 H new ATOM 0 HB2 TYR A 36 3.710 -10.465 -11.808 1.00 1.00 H new ATOM 0 HB3 TYR A 36 3.868 -12.088 -12.448 1.00 1.00 H new ATOM 0 HD1 TYR A 36 6.255 -12.852 -13.173 1.00 1.00 H new ATOM 0 HD2 TYR A 36 5.570 -9.401 -10.790 1.00 1.00 H new ATOM 0 HE1 TYR A 36 8.600 -12.872 -12.462 1.00 1.00 H new ATOM 0 HE2 TYR A 36 7.909 -9.418 -10.077 1.00 1.00 H new ATOM 0 HH TYR A 36 9.884 -10.391 -10.208 1.00 1.00 H new HETATM 259 N NH2 A 37 2.101 -10.349 -15.016 1.00 1.00 N TER 262 NH2 A 37