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= -0.0418 K(o=-0.042,f=-0.61) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0.129 K(o=0.13,f=-5.5!) USER MOD Single : A 32 THR OG1 : rot 51:sc= 0.0517 USER MOD Single : A 34 GLN : amide:sc= -1.43 K(o=-1.4,f=-3.3!) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 23 -1.277 -0.161 -0.394 1.00 1.00 C HETATM 2 O ACE A 23 -1.707 -0.067 -1.525 1.00 1.00 O HETATM 3 CH3 ACE A 23 -2.215 -0.129 0.806 1.00 1.00 C HETATM 0 H1 ACE A 23 -2.121 -1.059 1.366 1.00 1.00 H new HETATM 0 H2 ACE A 23 -1.954 0.711 1.450 1.00 1.00 H new HETATM 0 H3 ACE A 23 -3.243 -0.016 0.461 1.00 1.00 H new ATOM 7 N LEU A 24 -0.002 -0.318 -0.137 1.00 1.00 N ATOM 8 CA LEU A 24 1.029 -0.363 -1.211 1.00 1.00 C ATOM 9 C LEU A 24 0.735 -1.431 -2.239 1.00 1.00 C ATOM 10 O LEU A 24 1.340 -1.506 -3.285 1.00 1.00 O ATOM 11 CB LEU A 24 2.385 -0.585 -0.515 1.00 1.00 C ATOM 12 CG LEU A 24 3.565 -0.382 -1.511 1.00 1.00 C ATOM 13 CD1 LEU A 24 4.170 1.029 -1.344 1.00 1.00 C ATOM 14 CD2 LEU A 24 4.641 -1.430 -1.210 1.00 1.00 C ATOM 0 H LEU A 24 0.375 -0.420 0.805 1.00 1.00 H new ATOM 0 HA LEU A 24 1.036 0.571 -1.772 1.00 1.00 H new ATOM 0 HB2 LEU A 24 2.487 0.108 0.320 1.00 1.00 H new ATOM 0 HB3 LEU A 24 2.424 -1.592 -0.100 1.00 1.00 H new ATOM 0 HG LEU A 24 3.201 -0.489 -2.533 1.00 1.00 H new ATOM 0 HD11 LEU A 24 4.994 1.157 -2.046 1.00 1.00 H new ATOM 0 HD12 LEU A 24 3.404 1.779 -1.542 1.00 1.00 H new ATOM 0 HD13 LEU A 24 4.540 1.148 -0.326 1.00 1.00 H new ATOM 0 HD21 LEU A 24 5.476 -1.302 -1.899 1.00 1.00 H new ATOM 0 HD22 LEU A 24 4.993 -1.306 -0.186 1.00 1.00 H new ATOM 0 HD23 LEU A 24 4.220 -2.428 -1.331 1.00 1.00 H new ATOM 26 N ARG A 25 -0.223 -2.236 -1.913 1.00 1.00 N ATOM 27 CA ARG A 25 -0.640 -3.341 -2.812 1.00 1.00 C ATOM 28 C ARG A 25 -1.137 -2.605 -4.036 1.00 1.00 C ATOM 29 O ARG A 25 -0.820 -2.934 -5.162 1.00 1.00 O ATOM 30 CB ARG A 25 -1.768 -4.143 -2.127 1.00 1.00 C ATOM 31 CG ARG A 25 -1.314 -4.595 -0.716 1.00 1.00 C ATOM 32 CD ARG A 25 0.070 -5.266 -0.793 1.00 1.00 C ATOM 33 NE ARG A 25 -0.080 -6.432 -1.743 1.00 1.00 N ATOM 34 CZ ARG A 25 0.192 -7.675 -1.451 1.00 1.00 C ATOM 35 NH1 ARG A 25 0.635 -7.994 -0.270 1.00 1.00 N ATOM 36 NH2 ARG A 25 0.002 -8.577 -2.377 1.00 1.00 N ATOM 0 H ARG A 25 -0.749 -2.176 -1.041 1.00 1.00 H new ATOM 0 HA ARG A 25 0.144 -4.058 -3.054 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -2.666 -3.530 -2.050 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -2.026 -5.013 -2.731 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -1.273 -3.736 -0.046 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -2.041 -5.291 -0.297 1.00 1.00 H new ATOM 0 HD2 ARG A 25 0.823 -4.565 -1.153 1.00 1.00 H new ATOM 0 HD3 ARG A 25 0.394 -5.605 0.191 1.00 1.00 H new ATOM 0 HE ARG A 25 -0.420 -6.232 -2.684 1.00 1.00 H new ATOM 0 HH11 ARG A 25 0.772 -7.271 0.436 1.00 1.00 H new ATOM 0 HH12 ARG A 25 0.845 -8.968 -0.050 1.00 1.00 H new ATOM 0 HH21 ARG A 25 -0.349 -8.300 -3.294 1.00 1.00 H new ATOM 0 HH22 ARG A 25 0.204 -9.558 -2.183 1.00 1.00 H new ATOM 50 N HIS A 26 -1.902 -1.596 -3.747 1.00 1.00 N ATOM 51 CA HIS A 26 -2.478 -0.763 -4.821 1.00 1.00 C ATOM 52 C HIS A 26 -1.453 -0.403 -5.903 1.00 1.00 C ATOM 53 O HIS A 26 -1.803 -0.108 -7.026 1.00 1.00 O ATOM 54 CB HIS A 26 -3.031 0.524 -4.231 1.00 1.00 C ATOM 55 CG HIS A 26 -4.052 1.015 -5.250 1.00 1.00 C ATOM 56 ND1 HIS A 26 -3.754 1.851 -6.196 1.00 1.00 N ATOM 57 CD2 HIS A 26 -5.367 0.654 -5.323 1.00 1.00 C ATOM 58 CE1 HIS A 26 -4.905 1.966 -6.805 1.00 1.00 C ATOM 59 NE2 HIS A 26 -5.914 1.276 -6.334 1.00 1.00 N ATOM 0 H HIS A 26 -2.153 -1.313 -2.800 1.00 1.00 H new ATOM 0 HA HIS A 26 -3.268 -1.351 -5.287 1.00 1.00 H new ATOM 0 HB2 HIS A 26 -3.495 0.347 -3.261 1.00 1.00 H new ATOM 0 HB3 HIS A 26 -2.241 1.259 -4.077 1.00 1.00 H new ATOM 0 HD2 HIS A 26 -5.871 -0.031 -4.657 1.00 1.00 H new ATOM 0 HE1 HIS A 26 -5.020 2.607 -7.666 1.00 1.00 H new ATOM 0 HE2 HIS A 26 -6.876 1.235 -6.669 1.00 1.00 H new ATOM 67 N TYR A 27 -0.200 -0.437 -5.535 1.00 1.00 N ATOM 68 CA TYR A 27 0.876 -0.097 -6.504 1.00 1.00 C ATOM 69 C TYR A 27 1.925 -1.176 -6.755 1.00 1.00 C ATOM 70 O TYR A 27 2.480 -1.239 -7.824 1.00 1.00 O ATOM 71 CB TYR A 27 1.485 1.201 -5.953 1.00 1.00 C ATOM 72 CG TYR A 27 2.755 1.618 -6.695 1.00 1.00 C ATOM 73 CD1 TYR A 27 2.783 1.657 -8.074 1.00 1.00 C ATOM 74 CD2 TYR A 27 3.887 1.962 -5.982 1.00 1.00 C ATOM 75 CE1 TYR A 27 3.933 2.034 -8.732 1.00 1.00 C ATOM 76 CE2 TYR A 27 5.034 2.340 -6.643 1.00 1.00 C ATOM 77 CZ TYR A 27 5.062 2.377 -8.022 1.00 1.00 C ATOM 78 OH TYR A 27 6.199 2.756 -8.702 1.00 1.00 O ATOM 0 H TYR A 27 0.123 -0.687 -4.600 1.00 1.00 H new ATOM 0 HA TYR A 27 0.450 0.010 -7.502 1.00 1.00 H new ATOM 0 HB2 TYR A 27 0.749 2.002 -6.023 1.00 1.00 H new ATOM 0 HB3 TYR A 27 1.713 1.070 -4.895 1.00 1.00 H new ATOM 0 HD1 TYR A 27 1.901 1.391 -8.639 1.00 1.00 H new ATOM 0 HD2 TYR A 27 3.872 1.934 -4.902 1.00 1.00 H new ATOM 0 HE1 TYR A 27 3.949 2.061 -9.812 1.00 1.00 H new ATOM 0 HE2 TYR A 27 5.915 2.609 -6.080 1.00 1.00 H new ATOM 0 HH TYR A 27 6.909 2.968 -8.060 1.00 1.00 H new ATOM 88 N LEU A 28 2.165 -1.998 -5.786 1.00 1.00 N ATOM 89 CA LEU A 28 3.158 -3.091 -5.870 1.00 1.00 C ATOM 90 C LEU A 28 2.422 -4.299 -6.369 1.00 1.00 C ATOM 91 O LEU A 28 2.905 -5.090 -7.149 1.00 1.00 O ATOM 92 CB LEU A 28 3.696 -3.354 -4.479 1.00 1.00 C ATOM 93 CG LEU A 28 5.153 -3.884 -4.552 1.00 1.00 C ATOM 94 CD1 LEU A 28 6.132 -2.698 -4.679 1.00 1.00 C ATOM 95 CD2 LEU A 28 5.481 -4.679 -3.270 1.00 1.00 C ATOM 0 H LEU A 28 1.684 -1.953 -4.887 1.00 1.00 H new ATOM 0 HA LEU A 28 3.988 -2.844 -6.531 1.00 1.00 H new ATOM 0 HB2 LEU A 28 3.665 -2.437 -3.891 1.00 1.00 H new ATOM 0 HB3 LEU A 28 3.063 -4.081 -3.969 1.00 1.00 H new ATOM 0 HG LEU A 28 5.253 -4.534 -5.421 1.00 1.00 H new ATOM 0 HD11 LEU A 28 7.154 -3.074 -4.730 1.00 1.00 H new ATOM 0 HD12 LEU A 28 5.907 -2.135 -5.585 1.00 1.00 H new ATOM 0 HD13 LEU A 28 6.028 -2.046 -3.812 1.00 1.00 H new ATOM 0 HD21 LEU A 28 6.504 -5.050 -3.324 1.00 1.00 H new ATOM 0 HD22 LEU A 28 5.376 -4.029 -2.402 1.00 1.00 H new ATOM 0 HD23 LEU A 28 4.794 -5.521 -3.178 1.00 1.00 H new ATOM 107 N ASN A 29 1.219 -4.396 -5.894 1.00 1.00 N ATOM 108 CA ASN A 29 0.391 -5.550 -6.297 1.00 1.00 C ATOM 109 C ASN A 29 -0.220 -5.244 -7.641 1.00 1.00 C ATOM 110 O ASN A 29 -0.290 -6.103 -8.497 1.00 1.00 O ATOM 111 CB ASN A 29 -0.653 -5.744 -5.247 1.00 1.00 C ATOM 112 CG ASN A 29 -1.375 -7.037 -5.508 1.00 1.00 C ATOM 113 OD1 ASN A 29 -1.145 -8.023 -4.839 1.00 1.00 O ATOM 114 ND2 ASN A 29 -2.247 -7.058 -6.464 1.00 1.00 N ATOM 0 H ASN A 29 0.780 -3.735 -5.253 1.00 1.00 H new ATOM 0 HA ASN A 29 0.974 -6.467 -6.388 1.00 1.00 H new ATOM 0 HB2 ASN A 29 -0.194 -5.762 -4.258 1.00 1.00 H new ATOM 0 HB3 ASN A 29 -1.356 -4.911 -5.257 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -2.758 -7.916 -6.669 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -2.423 -6.216 -7.012 1.00 1.00 H new ATOM 121 N LEU A 30 -0.648 -4.021 -7.802 1.00 1.00 N ATOM 122 CA LEU A 30 -1.258 -3.624 -9.104 1.00 1.00 C ATOM 123 C LEU A 30 -0.170 -3.856 -10.165 1.00 1.00 C ATOM 124 O LEU A 30 -0.448 -4.091 -11.323 1.00 1.00 O ATOM 125 CB LEU A 30 -1.645 -2.163 -8.990 1.00 1.00 C ATOM 126 CG LEU A 30 -2.251 -1.601 -10.313 1.00 1.00 C ATOM 127 CD1 LEU A 30 -3.210 -0.446 -9.961 1.00 1.00 C ATOM 128 CD2 LEU A 30 -1.126 -1.044 -11.232 1.00 1.00 C ATOM 0 H LEU A 30 -0.603 -3.286 -7.096 1.00 1.00 H new ATOM 0 HA LEU A 30 -2.150 -4.190 -9.371 1.00 1.00 H new ATOM 0 HB2 LEU A 30 -2.368 -2.044 -8.183 1.00 1.00 H new ATOM 0 HB3 LEU A 30 -0.766 -1.578 -8.719 1.00 1.00 H new ATOM 0 HG LEU A 30 -2.776 -2.402 -10.834 1.00 1.00 H new ATOM 0 HD11 LEU A 30 -3.643 -0.041 -10.876 1.00 1.00 H new ATOM 0 HD12 LEU A 30 -4.006 -0.818 -9.316 1.00 1.00 H new ATOM 0 HD13 LEU A 30 -2.660 0.339 -9.442 1.00 1.00 H new ATOM 0 HD21 LEU A 30 -1.566 -0.656 -12.151 1.00 1.00 H new ATOM 0 HD22 LEU A 30 -0.598 -0.243 -10.716 1.00 1.00 H new ATOM 0 HD23 LEU A 30 -0.425 -1.843 -11.474 1.00 1.00 H new ATOM 140 N LEU A 31 1.046 -3.788 -9.695 1.00 1.00 N ATOM 141 CA LEU A 31 2.228 -3.987 -10.574 1.00 1.00 C ATOM 142 C LEU A 31 2.573 -5.440 -10.736 1.00 1.00 C ATOM 143 O LEU A 31 2.849 -5.875 -11.833 1.00 1.00 O ATOM 144 CB LEU A 31 3.422 -3.231 -9.964 1.00 1.00 C ATOM 145 CG LEU A 31 3.830 -2.068 -10.896 1.00 1.00 C ATOM 146 CD1 LEU A 31 4.167 -2.611 -12.313 1.00 1.00 C ATOM 147 CD2 LEU A 31 2.663 -1.050 -10.977 1.00 1.00 C ATOM 0 H LEU A 31 1.272 -3.599 -8.718 1.00 1.00 H new ATOM 0 HA LEU A 31 1.991 -3.601 -11.566 1.00 1.00 H new ATOM 0 HB2 LEU A 31 3.157 -2.846 -8.980 1.00 1.00 H new ATOM 0 HB3 LEU A 31 4.263 -3.911 -9.824 1.00 1.00 H new ATOM 0 HG LEU A 31 4.716 -1.574 -10.496 1.00 1.00 H new ATOM 0 HD11 LEU A 31 4.453 -1.783 -12.961 1.00 1.00 H new ATOM 0 HD12 LEU A 31 4.992 -3.320 -12.244 1.00 1.00 H new ATOM 0 HD13 LEU A 31 3.292 -3.112 -12.728 1.00 1.00 H new ATOM 0 HD21 LEU A 31 2.944 -0.226 -11.633 1.00 1.00 H new ATOM 0 HD22 LEU A 31 1.776 -1.544 -11.374 1.00 1.00 H new ATOM 0 HD23 LEU A 31 2.448 -0.663 -9.981 1.00 1.00 H new ATOM 159 N THR A 32 2.561 -6.195 -9.691 1.00 1.00 N ATOM 160 CA THR A 32 2.908 -7.623 -9.906 1.00 1.00 C ATOM 161 C THR A 32 1.751 -8.282 -10.682 1.00 1.00 C ATOM 162 O THR A 32 1.979 -9.201 -11.442 1.00 1.00 O ATOM 163 CB THR A 32 3.164 -8.214 -8.504 1.00 1.00 C ATOM 164 OG1 THR A 32 3.842 -9.437 -8.743 1.00 1.00 O ATOM 165 CG2 THR A 32 1.907 -8.619 -7.718 1.00 1.00 C ATOM 0 H THR A 32 2.338 -5.912 -8.737 1.00 1.00 H new ATOM 0 HA THR A 32 3.802 -7.788 -10.507 1.00 1.00 H new ATOM 0 HB THR A 32 3.683 -7.452 -7.923 1.00 1.00 H new ATOM 0 HG1 THR A 32 4.602 -9.278 -9.341 1.00 1.00 H new ATOM 0 HG21 THR A 32 2.198 -9.022 -6.748 1.00 1.00 H new ATOM 0 HG22 THR A 32 1.272 -7.745 -7.572 1.00 1.00 H new ATOM 0 HG23 THR A 32 1.358 -9.378 -8.276 1.00 1.00 H new ATOM 173 N ARG A 33 0.548 -7.784 -10.514 1.00 1.00 N ATOM 174 CA ARG A 33 -0.613 -8.391 -11.239 1.00 1.00 C ATOM 175 C ARG A 33 -0.707 -7.892 -12.681 1.00 1.00 C ATOM 176 O ARG A 33 -1.513 -8.388 -13.442 1.00 1.00 O ATOM 177 CB ARG A 33 -1.929 -8.071 -10.451 1.00 1.00 C ATOM 178 CG ARG A 33 -2.456 -6.620 -10.619 1.00 1.00 C ATOM 179 CD ARG A 33 -3.705 -6.547 -11.553 1.00 1.00 C ATOM 180 NE ARG A 33 -4.294 -5.164 -11.392 1.00 1.00 N ATOM 181 CZ ARG A 33 -5.569 -4.901 -11.181 1.00 1.00 C ATOM 182 NH1 ARG A 33 -6.459 -5.855 -11.110 1.00 1.00 N ATOM 183 NH2 ARG A 33 -5.906 -3.647 -11.038 1.00 1.00 N ATOM 0 H ARG A 33 0.322 -6.992 -9.913 1.00 1.00 H new ATOM 0 HA ARG A 33 -0.468 -9.470 -11.290 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -2.706 -8.764 -10.774 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -1.755 -8.258 -9.391 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -2.713 -6.214 -9.641 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -1.663 -5.993 -11.027 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -3.423 -6.728 -12.590 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -4.434 -7.311 -11.283 1.00 1.00 H new ATOM 0 HE ARG A 33 -3.655 -4.371 -11.451 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -6.173 -6.828 -11.219 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -7.439 -5.627 -10.946 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -5.194 -2.918 -11.091 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -6.881 -3.397 -10.873 1.00 1.00 H new ATOM 197 N GLN A 34 0.098 -6.918 -13.020 1.00 1.00 N ATOM 198 CA GLN A 34 0.088 -6.379 -14.407 1.00 1.00 C ATOM 199 C GLN A 34 1.447 -6.688 -15.069 1.00 1.00 C ATOM 200 O GLN A 34 1.547 -6.783 -16.277 1.00 1.00 O ATOM 201 CB GLN A 34 -0.210 -4.882 -14.277 1.00 1.00 C ATOM 202 CG GLN A 34 1.020 -4.029 -13.896 1.00 1.00 C ATOM 203 CD GLN A 34 1.650 -3.435 -15.143 1.00 1.00 C ATOM 204 OE1 GLN A 34 2.821 -3.605 -15.401 1.00 1.00 O ATOM 205 NE2 GLN A 34 0.925 -2.731 -15.955 1.00 1.00 N ATOM 0 H GLN A 34 0.765 -6.472 -12.390 1.00 1.00 H new ATOM 0 HA GLN A 34 -0.668 -6.832 -15.048 1.00 1.00 H new ATOM 0 HB2 GLN A 34 -0.613 -4.519 -15.222 1.00 1.00 H new ATOM 0 HB3 GLN A 34 -0.985 -4.740 -13.524 1.00 1.00 H new ATOM 0 HG2 GLN A 34 0.722 -3.232 -13.215 1.00 1.00 H new ATOM 0 HG3 GLN A 34 1.749 -4.644 -13.368 1.00 1.00 H new ATOM 0 HE21 GLN A 34 -0.063 -2.577 -15.754 1.00 1.00 H new ATOM 0 HE22 GLN A 34 1.343 -2.331 -16.795 1.00 1.00 H new ATOM 214 N ARG A 35 2.457 -6.835 -14.250 1.00 1.00 N ATOM 215 CA ARG A 35 3.822 -7.140 -14.763 1.00 1.00 C ATOM 216 C ARG A 35 4.180 -8.624 -14.626 1.00 1.00 C ATOM 217 O ARG A 35 4.709 -9.178 -15.573 1.00 1.00 O ATOM 218 CB ARG A 35 4.834 -6.257 -13.991 1.00 1.00 C ATOM 219 CG ARG A 35 6.067 -5.974 -14.886 1.00 1.00 C ATOM 220 CD ARG A 35 5.641 -5.094 -16.097 1.00 1.00 C ATOM 221 NE ARG A 35 6.552 -3.899 -16.157 1.00 1.00 N ATOM 222 CZ ARG A 35 7.334 -3.617 -17.164 1.00 1.00 C ATOM 223 NH1 ARG A 35 7.369 -4.394 -18.211 1.00 1.00 N ATOM 224 NH2 ARG A 35 8.062 -2.542 -17.074 1.00 1.00 N ATOM 0 H ARG A 35 2.390 -6.755 -13.235 1.00 1.00 H new ATOM 0 HA ARG A 35 3.856 -6.919 -15.830 1.00 1.00 H new ATOM 0 HB2 ARG A 35 4.363 -5.319 -13.697 1.00 1.00 H new ATOM 0 HB3 ARG A 35 5.145 -6.759 -13.075 1.00 1.00 H new ATOM 0 HG2 ARG A 35 6.840 -5.466 -14.308 1.00 1.00 H new ATOM 0 HG3 ARG A 35 6.497 -6.912 -15.238 1.00 1.00 H new ATOM 0 HD2 ARG A 35 5.704 -5.666 -17.023 1.00 1.00 H new ATOM 0 HD3 ARG A 35 4.604 -4.776 -15.989 1.00 1.00 H new ATOM 0 HE ARG A 35 6.560 -3.266 -15.357 1.00 1.00 H new ATOM 0 HH11 ARG A 35 6.783 -5.228 -18.247 1.00 1.00 H new ATOM 0 HH12 ARG A 35 7.982 -4.167 -18.994 1.00 1.00 H new ATOM 0 HH21 ARG A 35 8.008 -1.958 -16.240 1.00 1.00 H new ATOM 0 HH22 ARG A 35 8.687 -2.284 -17.838 1.00 1.00 H new ATOM 238 N TYR A 36 3.913 -9.263 -13.508 1.00 1.00 N ATOM 239 CA TYR A 36 4.268 -10.706 -13.407 1.00 1.00 C ATOM 240 C TYR A 36 3.120 -11.470 -14.081 1.00 1.00 C ATOM 241 O TYR A 36 2.457 -12.310 -13.509 1.00 1.00 O ATOM 242 CB TYR A 36 4.397 -11.063 -11.917 1.00 1.00 C ATOM 243 CG TYR A 36 5.871 -11.047 -11.522 1.00 1.00 C ATOM 244 CD1 TYR A 36 6.450 -9.877 -11.086 1.00 1.00 C ATOM 245 CD2 TYR A 36 6.635 -12.190 -11.599 1.00 1.00 C ATOM 246 CE1 TYR A 36 7.777 -9.844 -10.730 1.00 1.00 C ATOM 247 CE2 TYR A 36 7.964 -12.158 -11.242 1.00 1.00 C ATOM 248 CZ TYR A 36 8.545 -10.985 -10.804 1.00 1.00 C ATOM 249 OH TYR A 36 9.874 -10.938 -10.441 1.00 1.00 O ATOM 0 H TYR A 36 3.475 -8.854 -12.683 1.00 1.00 H new ATOM 0 HA TYR A 36 5.212 -10.956 -13.891 1.00 1.00 H new ATOM 0 HB2 TYR A 36 3.838 -10.350 -11.310 1.00 1.00 H new ATOM 0 HB3 TYR A 36 3.968 -12.047 -11.728 1.00 1.00 H new ATOM 0 HD1 TYR A 36 5.856 -8.977 -11.023 1.00 1.00 H new ATOM 0 HD2 TYR A 36 6.191 -13.113 -11.940 1.00 1.00 H new ATOM 0 HE1 TYR A 36 8.220 -8.919 -10.391 1.00 1.00 H new ATOM 0 HE2 TYR A 36 8.557 -13.058 -11.305 1.00 1.00 H new ATOM 0 HH TYR A 36 10.274 -11.826 -10.550 1.00 1.00 H new HETATM 259 N NH2 A 37 2.853 -11.188 -15.320 1.00 1.00 N TER 262 NH2 A 37