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= -0.0107 K(o=-0.011,f=-0.54) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.469 X(o=-0.47,f=-0.021) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.018 USER MOD Single : A 34 GLN : amide:sc= -2.12 K(o=-2.1,f=-5.1!) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 23 -1.096 0.420 -0.426 1.00 1.00 C HETATM 2 O ACE A 23 -1.638 0.265 -1.499 1.00 1.00 O HETATM 3 CH3 ACE A 23 -1.921 0.589 0.846 1.00 1.00 C HETATM 0 H1 ACE A 23 -1.677 -0.209 1.547 1.00 1.00 H new HETATM 0 H2 ACE A 23 -1.695 1.553 1.301 1.00 1.00 H new HETATM 0 H3 ACE A 23 -2.982 0.544 0.600 1.00 1.00 H new ATOM 7 N LEU A 24 0.203 0.433 -0.292 1.00 1.00 N ATOM 8 CA LEU A 24 1.130 0.286 -1.456 1.00 1.00 C ATOM 9 C LEU A 24 0.888 -0.982 -2.246 1.00 1.00 C ATOM 10 O LEU A 24 1.371 -1.166 -3.346 1.00 1.00 O ATOM 11 CB LEU A 24 2.578 0.336 -0.901 1.00 1.00 C ATOM 12 CG LEU A 24 3.649 0.266 -2.026 1.00 1.00 C ATOM 13 CD1 LEU A 24 3.431 1.397 -3.064 1.00 1.00 C ATOM 14 CD2 LEU A 24 5.036 0.435 -1.380 1.00 1.00 C ATOM 0 H LEU A 24 0.676 0.543 0.605 1.00 1.00 H new ATOM 0 HA LEU A 24 0.954 1.098 -2.161 1.00 1.00 H new ATOM 0 HB2 LEU A 24 2.714 1.255 -0.331 1.00 1.00 H new ATOM 0 HB3 LEU A 24 2.727 -0.493 -0.209 1.00 1.00 H new ATOM 0 HG LEU A 24 3.571 -0.692 -2.539 1.00 1.00 H new ATOM 0 HD11 LEU A 24 4.192 1.329 -3.842 1.00 1.00 H new ATOM 0 HD12 LEU A 24 2.443 1.294 -3.513 1.00 1.00 H new ATOM 0 HD13 LEU A 24 3.505 2.365 -2.568 1.00 1.00 H new ATOM 0 HD21 LEU A 24 5.805 0.389 -2.151 1.00 1.00 H new ATOM 0 HD22 LEU A 24 5.087 1.399 -0.874 1.00 1.00 H new ATOM 0 HD23 LEU A 24 5.200 -0.364 -0.656 1.00 1.00 H new ATOM 26 N ARG A 25 0.107 -1.829 -1.658 1.00 1.00 N ATOM 27 CA ARG A 25 -0.203 -3.117 -2.334 1.00 1.00 C ATOM 28 C ARG A 25 -1.035 -2.702 -3.520 1.00 1.00 C ATOM 29 O ARG A 25 -0.891 -3.255 -4.587 1.00 1.00 O ATOM 30 CB ARG A 25 -0.995 -4.051 -1.370 1.00 1.00 C ATOM 31 CG ARG A 25 -0.081 -5.230 -0.999 1.00 1.00 C ATOM 32 CD ARG A 25 1.131 -4.700 -0.214 1.00 1.00 C ATOM 33 NE ARG A 25 0.955 -5.170 1.200 1.00 1.00 N ATOM 34 CZ ARG A 25 1.909 -5.724 1.910 1.00 1.00 C ATOM 35 NH1 ARG A 25 3.102 -5.865 1.400 1.00 1.00 N ATOM 36 NH2 ARG A 25 1.632 -6.114 3.118 1.00 1.00 N ATOM 0 H ARG A 25 -0.330 -1.693 -0.746 1.00 1.00 H new ATOM 0 HA ARG A 25 0.682 -3.680 -2.631 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -1.299 -3.507 -0.475 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -1.906 -4.410 -1.849 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -0.629 -5.956 -0.399 1.00 1.00 H new ATOM 0 HG3 ARG A 25 0.251 -5.746 -1.900 1.00 1.00 H new ATOM 0 HD2 ARG A 25 2.063 -5.077 -0.636 1.00 1.00 H new ATOM 0 HD3 ARG A 25 1.178 -3.612 -0.259 1.00 1.00 H new ATOM 0 HE ARG A 25 0.040 -5.052 1.635 1.00 1.00 H new ATOM 0 HH11 ARG A 25 3.292 -5.545 0.450 1.00 1.00 H new ATOM 0 HH12 ARG A 25 3.845 -6.296 1.951 1.00 1.00 H new ATOM 0 HH21 ARG A 25 0.692 -5.986 3.492 1.00 1.00 H new ATOM 0 HH22 ARG A 25 2.355 -6.548 3.692 1.00 1.00 H new ATOM 50 N HIS A 26 -1.873 -1.725 -3.318 1.00 1.00 N ATOM 51 CA HIS A 26 -2.729 -1.252 -4.434 1.00 1.00 C ATOM 52 C HIS A 26 -1.900 -0.992 -5.715 1.00 1.00 C ATOM 53 O HIS A 26 -2.394 -1.036 -6.823 1.00 1.00 O ATOM 54 CB HIS A 26 -3.430 0.045 -4.032 1.00 1.00 C ATOM 55 CG HIS A 26 -4.546 0.242 -5.056 1.00 1.00 C ATOM 56 ND1 HIS A 26 -4.400 0.969 -6.121 1.00 1.00 N ATOM 57 CD2 HIS A 26 -5.800 -0.302 -5.013 1.00 1.00 C ATOM 58 CE1 HIS A 26 -5.572 0.836 -6.683 1.00 1.00 C ATOM 59 NE2 HIS A 26 -6.458 0.088 -6.072 1.00 1.00 N ATOM 0 H HIS A 26 -2.000 -1.237 -2.432 1.00 1.00 H new ATOM 0 HA HIS A 26 -3.460 -2.033 -4.644 1.00 1.00 H new ATOM 0 HB2 HIS A 26 -3.833 -0.024 -3.021 1.00 1.00 H new ATOM 0 HB3 HIS A 26 -2.736 0.885 -4.042 1.00 1.00 H new ATOM 0 HD2 HIS A 26 -6.182 -0.946 -4.235 1.00 1.00 H new ATOM 0 HE1 HIS A 26 -5.803 1.325 -7.618 1.00 1.00 H new ATOM 0 HE2 HIS A 26 -7.414 -0.133 -6.351 1.00 1.00 H new ATOM 67 N TYR A 27 -0.638 -0.729 -5.499 1.00 1.00 N ATOM 68 CA TYR A 27 0.287 -0.450 -6.632 1.00 1.00 C ATOM 69 C TYR A 27 1.382 -1.505 -6.839 1.00 1.00 C ATOM 70 O TYR A 27 1.804 -1.706 -7.955 1.00 1.00 O ATOM 71 CB TYR A 27 0.926 0.940 -6.376 1.00 1.00 C ATOM 72 CG TYR A 27 2.092 1.126 -7.355 1.00 1.00 C ATOM 73 CD1 TYR A 27 1.846 1.568 -8.636 1.00 1.00 C ATOM 74 CD2 TYR A 27 3.388 0.828 -6.978 1.00 1.00 C ATOM 75 CE1 TYR A 27 2.880 1.708 -9.535 1.00 1.00 C ATOM 76 CE2 TYR A 27 4.421 0.969 -7.881 1.00 1.00 C ATOM 77 CZ TYR A 27 4.170 1.408 -9.162 1.00 1.00 C ATOM 78 OH TYR A 27 5.202 1.532 -10.067 1.00 1.00 O ATOM 0 H TYR A 27 -0.206 -0.696 -4.576 1.00 1.00 H new ATOM 0 HA TYR A 27 -0.299 -0.475 -7.551 1.00 1.00 H new ATOM 0 HB2 TYR A 27 0.186 1.728 -6.514 1.00 1.00 H new ATOM 0 HB3 TYR A 27 1.280 1.011 -5.347 1.00 1.00 H new ATOM 0 HD1 TYR A 27 0.837 1.806 -8.937 1.00 1.00 H new ATOM 0 HD2 TYR A 27 3.592 0.484 -5.975 1.00 1.00 H new ATOM 0 HE1 TYR A 27 2.677 2.055 -10.537 1.00 1.00 H new ATOM 0 HE2 TYR A 27 5.432 0.734 -7.582 1.00 1.00 H new ATOM 0 HH TYR A 27 6.046 1.281 -9.637 1.00 1.00 H new ATOM 88 N LEU A 28 1.810 -2.175 -5.809 1.00 1.00 N ATOM 89 CA LEU A 28 2.880 -3.199 -5.930 1.00 1.00 C ATOM 90 C LEU A 28 2.214 -4.482 -6.314 1.00 1.00 C ATOM 91 O LEU A 28 2.733 -5.299 -7.047 1.00 1.00 O ATOM 92 CB LEU A 28 3.550 -3.326 -4.585 1.00 1.00 C ATOM 93 CG LEU A 28 5.068 -3.607 -4.771 1.00 1.00 C ATOM 94 CD1 LEU A 28 5.798 -2.297 -5.149 1.00 1.00 C ATOM 95 CD2 LEU A 28 5.657 -4.152 -3.458 1.00 1.00 C ATOM 0 H LEU A 28 1.452 -2.051 -4.862 1.00 1.00 H new ATOM 0 HA LEU A 28 3.630 -2.936 -6.676 1.00 1.00 H new ATOM 0 HB2 LEU A 28 3.409 -2.410 -4.011 1.00 1.00 H new ATOM 0 HB3 LEU A 28 3.090 -4.133 -4.015 1.00 1.00 H new ATOM 0 HG LEU A 28 5.200 -4.342 -5.565 1.00 1.00 H new ATOM 0 HD11 LEU A 28 6.862 -2.497 -5.279 1.00 1.00 H new ATOM 0 HD12 LEU A 28 5.386 -1.907 -6.080 1.00 1.00 H new ATOM 0 HD13 LEU A 28 5.661 -1.562 -4.355 1.00 1.00 H new ATOM 0 HD21 LEU A 28 6.721 -4.348 -3.590 1.00 1.00 H new ATOM 0 HD22 LEU A 28 5.520 -3.417 -2.665 1.00 1.00 H new ATOM 0 HD23 LEU A 28 5.148 -5.077 -3.187 1.00 1.00 H new ATOM 107 N ASN A 29 1.037 -4.618 -5.795 1.00 1.00 N ATOM 108 CA ASN A 29 0.281 -5.842 -6.103 1.00 1.00 C ATOM 109 C ASN A 29 -0.196 -5.643 -7.534 1.00 1.00 C ATOM 110 O ASN A 29 -0.129 -6.533 -8.357 1.00 1.00 O ATOM 111 CB ASN A 29 -0.852 -5.941 -5.106 1.00 1.00 C ATOM 112 CG ASN A 29 -1.552 -7.271 -5.264 1.00 1.00 C ATOM 113 OD1 ASN A 29 -1.382 -8.196 -4.499 1.00 1.00 O ATOM 114 ND2 ASN A 29 -2.356 -7.392 -6.269 1.00 1.00 N ATOM 0 H ASN A 29 0.574 -3.947 -5.182 1.00 1.00 H new ATOM 0 HA ASN A 29 0.848 -6.770 -6.029 1.00 1.00 H new ATOM 0 HB2 ASN A 29 -0.467 -5.840 -4.091 1.00 1.00 H new ATOM 0 HB3 ASN A 29 -1.559 -5.126 -5.261 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -2.852 -8.270 -6.422 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -2.494 -6.610 -6.909 1.00 1.00 H new ATOM 121 N LEU A 30 -0.658 -4.454 -7.799 1.00 1.00 N ATOM 122 CA LEU A 30 -1.145 -4.146 -9.168 1.00 1.00 C ATOM 123 C LEU A 30 0.063 -4.296 -10.091 1.00 1.00 C ATOM 124 O LEU A 30 -0.061 -4.674 -11.239 1.00 1.00 O ATOM 125 CB LEU A 30 -1.674 -2.722 -9.147 1.00 1.00 C ATOM 126 CG LEU A 30 -2.165 -2.249 -10.553 1.00 1.00 C ATOM 127 CD1 LEU A 30 -3.184 -1.110 -10.357 1.00 1.00 C ATOM 128 CD2 LEU A 30 -0.968 -1.708 -11.387 1.00 1.00 C ATOM 0 H LEU A 30 -0.719 -3.687 -7.130 1.00 1.00 H new ATOM 0 HA LEU A 30 -1.945 -4.802 -9.512 1.00 1.00 H new ATOM 0 HB2 LEU A 30 -2.497 -2.653 -8.436 1.00 1.00 H new ATOM 0 HB3 LEU A 30 -0.891 -2.051 -8.794 1.00 1.00 H new ATOM 0 HG LEU A 30 -2.617 -3.089 -11.079 1.00 1.00 H new ATOM 0 HD11 LEU A 30 -3.538 -0.767 -11.329 1.00 1.00 H new ATOM 0 HD12 LEU A 30 -4.028 -1.474 -9.771 1.00 1.00 H new ATOM 0 HD13 LEU A 30 -2.708 -0.282 -9.832 1.00 1.00 H new ATOM 0 HD21 LEU A 30 -1.323 -1.382 -12.364 1.00 1.00 H new ATOM 0 HD22 LEU A 30 -0.513 -0.865 -10.866 1.00 1.00 H new ATOM 0 HD23 LEU A 30 -0.228 -2.498 -11.515 1.00 1.00 H new ATOM 140 N LEU A 31 1.217 -4.024 -9.539 1.00 1.00 N ATOM 141 CA LEU A 31 2.453 -4.130 -10.367 1.00 1.00 C ATOM 142 C LEU A 31 2.701 -5.588 -10.645 1.00 1.00 C ATOM 143 O LEU A 31 3.088 -5.928 -11.745 1.00 1.00 O ATOM 144 CB LEU A 31 3.673 -3.518 -9.610 1.00 1.00 C ATOM 145 CG LEU A 31 4.436 -2.479 -10.487 1.00 1.00 C ATOM 146 CD1 LEU A 31 5.033 -3.149 -11.733 1.00 1.00 C ATOM 147 CD2 LEU A 31 3.510 -1.319 -10.918 1.00 1.00 C ATOM 0 H LEU A 31 1.356 -3.738 -8.570 1.00 1.00 H new ATOM 0 HA LEU A 31 2.325 -3.579 -11.299 1.00 1.00 H new ATOM 0 HB2 LEU A 31 3.329 -3.038 -8.694 1.00 1.00 H new ATOM 0 HB3 LEU A 31 4.355 -4.315 -9.315 1.00 1.00 H new ATOM 0 HG LEU A 31 5.243 -2.073 -9.878 1.00 1.00 H new ATOM 0 HD11 LEU A 31 5.560 -2.404 -12.329 1.00 1.00 H new ATOM 0 HD12 LEU A 31 5.730 -3.929 -11.428 1.00 1.00 H new ATOM 0 HD13 LEU A 31 4.233 -3.590 -12.328 1.00 1.00 H new ATOM 0 HD21 LEU A 31 4.072 -0.612 -11.528 1.00 1.00 H new ATOM 0 HD22 LEU A 31 2.676 -1.715 -11.497 1.00 1.00 H new ATOM 0 HD23 LEU A 31 3.128 -0.811 -10.033 1.00 1.00 H new ATOM 159 N THR A 32 2.480 -6.434 -9.684 1.00 1.00 N ATOM 160 CA THR A 32 2.735 -7.866 -10.005 1.00 1.00 C ATOM 161 C THR A 32 1.609 -8.300 -10.961 1.00 1.00 C ATOM 162 O THR A 32 1.820 -9.140 -11.812 1.00 1.00 O ATOM 163 CB THR A 32 2.770 -8.647 -8.652 1.00 1.00 C ATOM 164 OG1 THR A 32 3.580 -9.790 -8.897 1.00 1.00 O ATOM 165 CG2 THR A 32 1.441 -9.260 -8.189 1.00 1.00 C ATOM 0 H THR A 32 2.153 -6.219 -8.742 1.00 1.00 H new ATOM 0 HA THR A 32 3.685 -8.060 -10.502 1.00 1.00 H new ATOM 0 HB THR A 32 3.095 -7.929 -7.900 1.00 1.00 H new ATOM 0 HG1 THR A 32 3.644 -10.327 -8.080 1.00 1.00 H new ATOM 0 HG21 THR A 32 1.589 -9.776 -7.240 1.00 1.00 H new ATOM 0 HG22 THR A 32 0.701 -8.470 -8.061 1.00 1.00 H new ATOM 0 HG23 THR A 32 1.088 -9.970 -8.937 1.00 1.00 H new ATOM 173 N ARG A 33 0.446 -7.707 -10.837 1.00 1.00 N ATOM 174 CA ARG A 33 -0.667 -8.102 -11.745 1.00 1.00 C ATOM 175 C ARG A 33 -0.451 -7.518 -13.142 1.00 1.00 C ATOM 176 O ARG A 33 -0.973 -8.050 -14.103 1.00 1.00 O ATOM 177 CB ARG A 33 -2.006 -7.584 -11.180 1.00 1.00 C ATOM 178 CG ARG A 33 -2.303 -8.235 -9.812 1.00 1.00 C ATOM 179 CD ARG A 33 -2.932 -9.637 -10.020 1.00 1.00 C ATOM 180 NE ARG A 33 -2.501 -10.492 -8.862 1.00 1.00 N ATOM 181 CZ ARG A 33 -3.278 -11.374 -8.274 1.00 1.00 C ATOM 182 NH1 ARG A 33 -4.492 -11.567 -8.710 1.00 1.00 N ATOM 183 NH2 ARG A 33 -2.801 -12.046 -7.263 1.00 1.00 N ATOM 0 H ARG A 33 0.225 -6.979 -10.157 1.00 1.00 H new ATOM 0 HA ARG A 33 -0.690 -9.190 -11.814 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -1.967 -6.500 -11.073 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -2.813 -7.807 -11.878 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -1.383 -8.322 -9.233 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -2.982 -7.604 -9.239 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -4.019 -9.569 -10.064 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -2.601 -10.071 -10.963 1.00 1.00 H new ATOM 0 HE ARG A 33 -1.549 -10.381 -8.512 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -4.838 -11.033 -9.507 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -5.095 -12.252 -8.254 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -1.846 -11.881 -6.946 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -3.383 -12.736 -6.789 1.00 1.00 H new ATOM 197 N GLN A 34 0.297 -6.448 -13.251 1.00 1.00 N ATOM 198 CA GLN A 34 0.527 -5.860 -14.607 1.00 1.00 C ATOM 199 C GLN A 34 1.841 -6.367 -15.209 1.00 1.00 C ATOM 200 O GLN A 34 1.967 -6.477 -16.413 1.00 1.00 O ATOM 201 CB GLN A 34 0.551 -4.310 -14.464 1.00 1.00 C ATOM 202 CG GLN A 34 1.951 -3.764 -13.996 1.00 1.00 C ATOM 203 CD GLN A 34 2.892 -3.437 -15.177 1.00 1.00 C ATOM 204 OE1 GLN A 34 3.938 -2.825 -15.050 1.00 1.00 O ATOM 205 NE2 GLN A 34 2.575 -3.830 -16.370 1.00 1.00 N ATOM 0 H GLN A 34 0.751 -5.964 -12.476 1.00 1.00 H new ATOM 0 HA GLN A 34 -0.274 -6.162 -15.281 1.00 1.00 H new ATOM 0 HB2 GLN A 34 0.290 -3.857 -15.421 1.00 1.00 H new ATOM 0 HB3 GLN A 34 -0.212 -4.004 -13.748 1.00 1.00 H new ATOM 0 HG2 GLN A 34 1.803 -2.866 -13.396 1.00 1.00 H new ATOM 0 HG3 GLN A 34 2.427 -4.503 -13.352 1.00 1.00 H new ATOM 0 HE21 GLN A 34 1.708 -4.346 -16.524 1.00 1.00 H new ATOM 0 HE22 GLN A 34 3.192 -3.624 -17.156 1.00 1.00 H new ATOM 214 N ARG A 35 2.776 -6.646 -14.343 1.00 1.00 N ATOM 215 CA ARG A 35 4.104 -7.141 -14.793 1.00 1.00 C ATOM 216 C ARG A 35 4.253 -8.661 -14.655 1.00 1.00 C ATOM 217 O ARG A 35 4.749 -9.281 -15.576 1.00 1.00 O ATOM 218 CB ARG A 35 5.152 -6.360 -13.960 1.00 1.00 C ATOM 219 CG ARG A 35 6.422 -6.053 -14.809 1.00 1.00 C ATOM 220 CD ARG A 35 7.017 -4.666 -14.437 1.00 1.00 C ATOM 221 NE ARG A 35 6.601 -3.647 -15.474 1.00 1.00 N ATOM 222 CZ ARG A 35 7.429 -3.123 -16.352 1.00 1.00 C ATOM 223 NH1 ARG A 35 8.677 -3.503 -16.383 1.00 1.00 N ATOM 224 NH2 ARG A 35 6.972 -2.231 -17.185 1.00 1.00 N ATOM 0 H ARG A 35 2.674 -6.551 -13.333 1.00 1.00 H new ATOM 0 HA ARG A 35 4.241 -6.964 -15.860 1.00 1.00 H new ATOM 0 HB2 ARG A 35 4.716 -5.428 -13.601 1.00 1.00 H new ATOM 0 HB3 ARG A 35 5.430 -6.941 -13.081 1.00 1.00 H new ATOM 0 HG2 ARG A 35 7.170 -6.829 -14.646 1.00 1.00 H new ATOM 0 HG3 ARG A 35 6.169 -6.072 -15.869 1.00 1.00 H new ATOM 0 HD2 ARG A 35 6.668 -4.361 -13.451 1.00 1.00 H new ATOM 0 HD3 ARG A 35 8.104 -4.726 -14.386 1.00 1.00 H new ATOM 0 HE ARG A 35 5.625 -3.350 -15.494 1.00 1.00 H new ATOM 0 HH11 ARG A 35 9.012 -4.207 -15.726 1.00 1.00 H new ATOM 0 HH12 ARG A 35 9.317 -3.096 -17.064 1.00 1.00 H new ATOM 0 HH21 ARG A 35 5.991 -1.953 -17.147 1.00 1.00 H new ATOM 0 HH22 ARG A 35 7.595 -1.811 -17.875 1.00 1.00 H new ATOM 238 N TYR A 36 3.842 -9.266 -13.566 1.00 1.00 N ATOM 239 CA TYR A 36 3.996 -10.743 -13.456 1.00 1.00 C ATOM 240 C TYR A 36 2.738 -11.333 -14.110 1.00 1.00 C ATOM 241 O TYR A 36 2.032 -12.161 -13.571 1.00 1.00 O ATOM 242 CB TYR A 36 4.092 -11.088 -11.964 1.00 1.00 C ATOM 243 CG TYR A 36 5.560 -11.210 -11.572 1.00 1.00 C ATOM 244 CD1 TYR A 36 6.310 -10.076 -11.346 1.00 1.00 C ATOM 245 CD2 TYR A 36 6.146 -12.447 -11.441 1.00 1.00 C ATOM 246 CE1 TYR A 36 7.635 -10.176 -10.993 1.00 1.00 C ATOM 247 CE2 TYR A 36 7.470 -12.549 -11.088 1.00 1.00 C ATOM 248 CZ TYR A 36 8.227 -11.418 -10.861 1.00 1.00 C ATOM 249 OH TYR A 36 9.554 -11.543 -10.509 1.00 1.00 O ATOM 0 H TYR A 36 3.414 -8.806 -12.763 1.00 1.00 H new ATOM 0 HA TYR A 36 4.886 -11.139 -13.945 1.00 1.00 H new ATOM 0 HB2 TYR A 36 3.607 -10.315 -11.368 1.00 1.00 H new ATOM 0 HB3 TYR A 36 3.570 -12.023 -11.760 1.00 1.00 H new ATOM 0 HD1 TYR A 36 5.854 -9.102 -11.447 1.00 1.00 H new ATOM 0 HD2 TYR A 36 5.564 -13.340 -11.616 1.00 1.00 H new ATOM 0 HE1 TYR A 36 8.215 -9.282 -10.818 1.00 1.00 H new ATOM 0 HE2 TYR A 36 7.923 -13.524 -10.987 1.00 1.00 H new ATOM 0 HH TYR A 36 9.793 -12.492 -10.464 1.00 1.00 H new HETATM 259 N NH2 A 37 2.431 -10.897 -15.294 1.00 1.00 N TER 262 NH2 A 37