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= -0.0122 X(o=-0.012,f=-0.42) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.711 K(o=-0.71,f=-0.074) USER MOD Single : A 32 THR OG1 : rot 48:sc= 0.21 USER MOD Single : A 34 GLN : amide:sc= -1.25! K(o=-1.3!,f=-0.37) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 23 -1.143 0.653 -0.511 1.00 1.00 C HETATM 2 O ACE A 23 -1.698 0.436 -1.566 1.00 1.00 O HETATM 3 CH3 ACE A 23 -1.954 0.881 0.760 1.00 1.00 C HETATM 0 H1 ACE A 23 -1.693 0.124 1.499 1.00 1.00 H new HETATM 0 H2 ACE A 23 -1.732 1.870 1.160 1.00 1.00 H new HETATM 0 H3 ACE A 23 -3.017 0.812 0.530 1.00 1.00 H new ATOM 7 N LEU A 24 0.159 0.687 -0.393 1.00 1.00 N ATOM 8 CA LEU A 24 1.079 0.485 -1.556 1.00 1.00 C ATOM 9 C LEU A 24 0.836 -0.816 -2.288 1.00 1.00 C ATOM 10 O LEU A 24 1.300 -1.044 -3.389 1.00 1.00 O ATOM 11 CB LEU A 24 2.529 0.561 -1.013 1.00 1.00 C ATOM 12 CG LEU A 24 3.591 0.427 -2.138 1.00 1.00 C ATOM 13 CD1 LEU A 24 3.392 1.528 -3.209 1.00 1.00 C ATOM 14 CD2 LEU A 24 4.983 0.587 -1.501 1.00 1.00 C ATOM 0 H LEU A 24 0.639 0.852 0.491 1.00 1.00 H new ATOM 0 HA LEU A 24 0.895 1.263 -2.297 1.00 1.00 H new ATOM 0 HB2 LEU A 24 2.671 1.509 -0.495 1.00 1.00 H new ATOM 0 HB3 LEU A 24 2.681 -0.230 -0.278 1.00 1.00 H new ATOM 0 HG LEU A 24 3.492 -0.545 -2.620 1.00 1.00 H new ATOM 0 HD11 LEU A 24 4.146 1.417 -3.989 1.00 1.00 H new ATOM 0 HD12 LEU A 24 2.399 1.433 -3.648 1.00 1.00 H new ATOM 0 HD13 LEU A 24 3.491 2.509 -2.745 1.00 1.00 H new ATOM 0 HD21 LEU A 24 5.748 0.497 -2.272 1.00 1.00 H new ATOM 0 HD22 LEU A 24 5.057 1.567 -1.029 1.00 1.00 H new ATOM 0 HD23 LEU A 24 5.131 -0.189 -0.750 1.00 1.00 H new ATOM 26 N ARG A 25 0.074 -1.639 -1.643 1.00 1.00 N ATOM 27 CA ARG A 25 -0.246 -2.958 -2.240 1.00 1.00 C ATOM 28 C ARG A 25 -1.057 -2.585 -3.452 1.00 1.00 C ATOM 29 O ARG A 25 -0.890 -3.173 -4.493 1.00 1.00 O ATOM 30 CB ARG A 25 -1.057 -3.812 -1.215 1.00 1.00 C ATOM 31 CG ARG A 25 -0.174 -5.001 -0.805 1.00 1.00 C ATOM 32 CD ARG A 25 1.049 -4.457 -0.045 1.00 1.00 C ATOM 33 NE ARG A 25 0.921 -4.946 1.367 1.00 1.00 N ATOM 34 CZ ARG A 25 1.920 -5.441 2.060 1.00 1.00 C ATOM 35 NH1 ARG A 25 3.112 -5.501 1.532 1.00 1.00 N ATOM 36 NH2 ARG A 25 1.686 -5.854 3.268 1.00 1.00 N ATOM 0 H ARG A 25 -0.342 -1.459 -0.729 1.00 1.00 H new ATOM 0 HA ARG A 25 0.621 -3.565 -2.501 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -1.324 -3.214 -0.344 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -1.989 -4.162 -1.659 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -0.736 -5.691 -0.176 1.00 1.00 H new ATOM 0 HG3 ARG A 25 0.144 -5.559 -1.686 1.00 1.00 H new ATOM 0 HD2 ARG A 25 1.976 -4.811 -0.496 1.00 1.00 H new ATOM 0 HD3 ARG A 25 1.074 -3.368 -0.078 1.00 1.00 H new ATOM 0 HE ARG A 25 0.006 -4.891 1.814 1.00 1.00 H new ATOM 0 HH11 ARG A 25 3.267 -5.163 0.582 1.00 1.00 H new ATOM 0 HH12 ARG A 25 3.889 -5.885 2.069 1.00 1.00 H new ATOM 0 HH21 ARG A 25 0.745 -5.789 3.656 1.00 1.00 H new ATOM 0 HH22 ARG A 25 2.443 -6.243 3.830 1.00 1.00 H new ATOM 50 N HIS A 26 -1.902 -1.607 -3.304 1.00 1.00 N ATOM 51 CA HIS A 26 -2.737 -1.169 -4.453 1.00 1.00 C ATOM 52 C HIS A 26 -1.903 -1.046 -5.759 1.00 1.00 C ATOM 53 O HIS A 26 -2.390 -1.191 -6.862 1.00 1.00 O ATOM 54 CB HIS A 26 -3.364 0.187 -4.129 1.00 1.00 C ATOM 55 CG HIS A 26 -4.392 0.455 -5.221 1.00 1.00 C ATOM 56 ND1 HIS A 26 -4.124 1.169 -6.272 1.00 1.00 N ATOM 57 CD2 HIS A 26 -5.681 -0.002 -5.262 1.00 1.00 C ATOM 58 CE1 HIS A 26 -5.263 1.116 -6.910 1.00 1.00 C ATOM 59 NE2 HIS A 26 -6.238 0.432 -6.361 1.00 1.00 N ATOM 0 H HIS A 26 -2.051 -1.091 -2.437 1.00 1.00 H new ATOM 0 HA HIS A 26 -3.508 -1.922 -4.615 1.00 1.00 H new ATOM 0 HB2 HIS A 26 -3.835 0.172 -3.146 1.00 1.00 H new ATOM 0 HB3 HIS A 26 -2.606 0.970 -4.107 1.00 1.00 H new ATOM 0 HD2 HIS A 26 -6.157 -0.617 -4.513 1.00 1.00 H new ATOM 0 HE1 HIS A 26 -5.397 1.618 -7.857 1.00 1.00 H new ATOM 0 HE2 HIS A 26 -7.186 0.279 -6.704 1.00 1.00 H new ATOM 67 N TYR A 27 -0.638 -0.782 -5.560 1.00 1.00 N ATOM 68 CA TYR A 27 0.312 -0.617 -6.696 1.00 1.00 C ATOM 69 C TYR A 27 1.377 -1.718 -6.825 1.00 1.00 C ATOM 70 O TYR A 27 1.769 -2.045 -7.922 1.00 1.00 O ATOM 71 CB TYR A 27 0.977 0.772 -6.511 1.00 1.00 C ATOM 72 CG TYR A 27 2.206 0.863 -7.421 1.00 1.00 C ATOM 73 CD1 TYR A 27 2.058 1.150 -8.761 1.00 1.00 C ATOM 74 CD2 TYR A 27 3.472 0.634 -6.912 1.00 1.00 C ATOM 75 CE1 TYR A 27 3.159 1.206 -9.583 1.00 1.00 C ATOM 76 CE2 TYR A 27 4.570 0.690 -7.738 1.00 1.00 C ATOM 77 CZ TYR A 27 4.418 0.974 -9.077 1.00 1.00 C ATOM 78 OH TYR A 27 5.513 1.017 -9.910 1.00 1.00 O ATOM 0 H TYR A 27 -0.217 -0.672 -4.638 1.00 1.00 H new ATOM 0 HA TYR A 27 -0.252 -0.697 -7.625 1.00 1.00 H new ATOM 0 HB2 TYR A 27 0.269 1.564 -6.755 1.00 1.00 H new ATOM 0 HB3 TYR A 27 1.268 0.914 -5.470 1.00 1.00 H new ATOM 0 HD1 TYR A 27 1.074 1.332 -9.167 1.00 1.00 H new ATOM 0 HD2 TYR A 27 3.598 0.411 -5.863 1.00 1.00 H new ATOM 0 HE1 TYR A 27 3.035 1.433 -10.632 1.00 1.00 H new ATOM 0 HE2 TYR A 27 5.556 0.510 -7.335 1.00 1.00 H new ATOM 0 HH TYR A 27 6.325 0.832 -9.393 1.00 1.00 H new ATOM 88 N LEU A 28 1.810 -2.291 -5.739 1.00 1.00 N ATOM 89 CA LEU A 28 2.853 -3.354 -5.765 1.00 1.00 C ATOM 90 C LEU A 28 2.137 -4.631 -6.115 1.00 1.00 C ATOM 91 O LEU A 28 2.606 -5.490 -6.839 1.00 1.00 O ATOM 92 CB LEU A 28 3.467 -3.406 -4.369 1.00 1.00 C ATOM 93 CG LEU A 28 4.981 -3.747 -4.437 1.00 1.00 C ATOM 94 CD1 LEU A 28 5.664 -3.344 -3.108 1.00 1.00 C ATOM 95 CD2 LEU A 28 5.162 -5.263 -4.654 1.00 1.00 C ATOM 0 H LEU A 28 1.473 -2.059 -4.804 1.00 1.00 H new ATOM 0 HA LEU A 28 3.651 -3.180 -6.487 1.00 1.00 H new ATOM 0 HB2 LEU A 28 3.329 -2.446 -3.872 1.00 1.00 H new ATOM 0 HB3 LEU A 28 2.949 -4.154 -3.768 1.00 1.00 H new ATOM 0 HG LEU A 28 5.433 -3.200 -5.265 1.00 1.00 H new ATOM 0 HD11 LEU A 28 6.726 -3.584 -3.157 1.00 1.00 H new ATOM 0 HD12 LEU A 28 5.541 -2.273 -2.946 1.00 1.00 H new ATOM 0 HD13 LEU A 28 5.207 -3.891 -2.283 1.00 1.00 H new ATOM 0 HD21 LEU A 28 6.225 -5.499 -4.701 1.00 1.00 H new ATOM 0 HD22 LEU A 28 4.706 -5.806 -3.826 1.00 1.00 H new ATOM 0 HD23 LEU A 28 4.683 -5.557 -5.588 1.00 1.00 H new ATOM 107 N ASN A 29 0.963 -4.693 -5.571 1.00 1.00 N ATOM 108 CA ASN A 29 0.130 -5.881 -5.814 1.00 1.00 C ATOM 109 C ASN A 29 -0.348 -5.772 -7.246 1.00 1.00 C ATOM 110 O ASN A 29 -0.504 -6.759 -7.932 1.00 1.00 O ATOM 111 CB ASN A 29 -1.009 -5.851 -4.835 1.00 1.00 C ATOM 112 CG ASN A 29 -1.809 -7.130 -4.884 1.00 1.00 C ATOM 113 OD1 ASN A 29 -1.758 -7.964 -4.004 1.00 1.00 O ATOM 114 ND2 ASN A 29 -2.569 -7.318 -5.913 1.00 1.00 N ATOM 0 H ASN A 29 0.550 -3.977 -4.974 1.00 1.00 H new ATOM 0 HA ASN A 29 0.662 -6.823 -5.679 1.00 1.00 H new ATOM 0 HB2 ASN A 29 -0.621 -5.701 -3.827 1.00 1.00 H new ATOM 0 HB3 ASN A 29 -1.659 -5.004 -5.056 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -3.127 -8.169 -5.986 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -2.610 -6.616 -6.652 1.00 1.00 H new ATOM 121 N LEU A 30 -0.575 -4.566 -7.677 1.00 1.00 N ATOM 122 CA LEU A 30 -1.035 -4.385 -9.070 1.00 1.00 C ATOM 123 C LEU A 30 0.203 -4.450 -9.975 1.00 1.00 C ATOM 124 O LEU A 30 0.095 -4.703 -11.159 1.00 1.00 O ATOM 125 CB LEU A 30 -1.709 -3.043 -9.139 1.00 1.00 C ATOM 126 CG LEU A 30 -2.335 -2.821 -10.553 1.00 1.00 C ATOM 127 CD1 LEU A 30 -3.800 -2.389 -10.399 1.00 1.00 C ATOM 128 CD2 LEU A 30 -1.539 -1.721 -11.286 1.00 1.00 C ATOM 0 H LEU A 30 -0.463 -3.711 -7.131 1.00 1.00 H new ATOM 0 HA LEU A 30 -1.740 -5.151 -9.393 1.00 1.00 H new ATOM 0 HB2 LEU A 30 -2.485 -2.979 -8.376 1.00 1.00 H new ATOM 0 HB3 LEU A 30 -0.987 -2.255 -8.926 1.00 1.00 H new ATOM 0 HG LEU A 30 -2.294 -3.746 -11.129 1.00 1.00 H new ATOM 0 HD11 LEU A 30 -4.239 -2.233 -11.384 1.00 1.00 H new ATOM 0 HD12 LEU A 30 -4.355 -3.166 -9.873 1.00 1.00 H new ATOM 0 HD13 LEU A 30 -3.848 -1.461 -9.830 1.00 1.00 H new ATOM 0 HD21 LEU A 30 -1.968 -1.559 -12.275 1.00 1.00 H new ATOM 0 HD22 LEU A 30 -1.586 -0.795 -10.713 1.00 1.00 H new ATOM 0 HD23 LEU A 30 -0.499 -2.031 -11.389 1.00 1.00 H new ATOM 140 N LEU A 31 1.356 -4.249 -9.392 1.00 1.00 N ATOM 141 CA LEU A 31 2.597 -4.293 -10.222 1.00 1.00 C ATOM 142 C LEU A 31 2.809 -5.720 -10.617 1.00 1.00 C ATOM 143 O LEU A 31 3.124 -5.980 -11.758 1.00 1.00 O ATOM 144 CB LEU A 31 3.820 -3.776 -9.408 1.00 1.00 C ATOM 145 CG LEU A 31 4.738 -2.851 -10.259 1.00 1.00 C ATOM 146 CD1 LEU A 31 5.439 -3.651 -11.366 1.00 1.00 C ATOM 147 CD2 LEU A 31 3.930 -1.695 -10.895 1.00 1.00 C ATOM 0 H LEU A 31 1.492 -4.060 -8.399 1.00 1.00 H new ATOM 0 HA LEU A 31 2.493 -3.654 -11.099 1.00 1.00 H new ATOM 0 HB2 LEU A 31 3.468 -3.231 -8.532 1.00 1.00 H new ATOM 0 HB3 LEU A 31 4.398 -4.625 -9.044 1.00 1.00 H new ATOM 0 HG LEU A 31 5.488 -2.430 -9.589 1.00 1.00 H new ATOM 0 HD11 LEU A 31 6.076 -2.985 -11.949 1.00 1.00 H new ATOM 0 HD12 LEU A 31 6.049 -4.435 -10.918 1.00 1.00 H new ATOM 0 HD13 LEU A 31 4.691 -4.101 -12.019 1.00 1.00 H new ATOM 0 HD21 LEU A 31 4.597 -1.065 -11.484 1.00 1.00 H new ATOM 0 HD22 LEU A 31 3.155 -2.106 -11.542 1.00 1.00 H new ATOM 0 HD23 LEU A 31 3.468 -1.098 -10.109 1.00 1.00 H new ATOM 159 N THR A 32 2.635 -6.630 -9.702 1.00 1.00 N ATOM 160 CA THR A 32 2.848 -8.038 -10.129 1.00 1.00 C ATOM 161 C THR A 32 1.670 -8.409 -11.045 1.00 1.00 C ATOM 162 O THR A 32 1.800 -9.240 -11.921 1.00 1.00 O ATOM 163 CB THR A 32 2.934 -8.890 -8.840 1.00 1.00 C ATOM 164 OG1 THR A 32 3.413 -10.174 -9.229 1.00 1.00 O ATOM 165 CG2 THR A 32 1.579 -9.182 -8.175 1.00 1.00 C ATOM 0 H THR A 32 2.369 -6.476 -8.729 1.00 1.00 H new ATOM 0 HA THR A 32 3.766 -8.205 -10.693 1.00 1.00 H new ATOM 0 HB THR A 32 3.556 -8.330 -8.142 1.00 1.00 H new ATOM 0 HG1 THR A 32 4.194 -10.069 -9.812 1.00 1.00 H new ATOM 0 HG21 THR A 32 1.735 -9.784 -7.280 1.00 1.00 H new ATOM 0 HG22 THR A 32 1.098 -8.243 -7.901 1.00 1.00 H new ATOM 0 HG23 THR A 32 0.942 -9.727 -8.872 1.00 1.00 H new ATOM 173 N ARG A 33 0.545 -7.766 -10.854 1.00 1.00 N ATOM 174 CA ARG A 33 -0.628 -8.097 -11.716 1.00 1.00 C ATOM 175 C ARG A 33 -0.468 -7.550 -13.125 1.00 1.00 C ATOM 176 O ARG A 33 -0.966 -8.139 -14.062 1.00 1.00 O ATOM 177 CB ARG A 33 -1.893 -7.502 -11.106 1.00 1.00 C ATOM 178 CG ARG A 33 -2.232 -8.278 -9.825 1.00 1.00 C ATOM 179 CD ARG A 33 -3.093 -9.495 -10.195 1.00 1.00 C ATOM 180 NE ARG A 33 -2.618 -10.644 -9.354 1.00 1.00 N ATOM 181 CZ ARG A 33 -3.334 -11.199 -8.411 1.00 1.00 C ATOM 182 NH1 ARG A 33 -4.528 -10.743 -8.151 1.00 1.00 N ATOM 183 NH2 ARG A 33 -2.824 -12.203 -7.757 1.00 1.00 N ATOM 0 H ARG A 33 0.390 -7.041 -10.153 1.00 1.00 H new ATOM 0 HA ARG A 33 -0.697 -9.183 -11.772 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -1.743 -6.446 -10.880 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -2.719 -7.562 -11.815 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -1.318 -8.600 -9.326 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -2.767 -7.636 -9.126 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -4.148 -9.292 -10.009 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -2.996 -9.728 -11.255 1.00 1.00 H new ATOM 0 HE ARG A 33 -1.683 -11.013 -9.528 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -4.900 -9.956 -8.683 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -5.089 -11.173 -7.416 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -1.888 -12.538 -7.985 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -3.361 -12.655 -7.016 1.00 1.00 H new ATOM 197 N GLN A 34 0.215 -6.450 -13.246 1.00 1.00 N ATOM 198 CA GLN A 34 0.417 -5.851 -14.593 1.00 1.00 C ATOM 199 C GLN A 34 1.798 -6.206 -15.153 1.00 1.00 C ATOM 200 O GLN A 34 2.016 -6.130 -16.346 1.00 1.00 O ATOM 201 CB GLN A 34 0.224 -4.324 -14.428 1.00 1.00 C ATOM 202 CG GLN A 34 1.473 -3.628 -13.790 1.00 1.00 C ATOM 203 CD GLN A 34 2.368 -2.990 -14.857 1.00 1.00 C ATOM 204 OE1 GLN A 34 3.085 -2.044 -14.610 1.00 1.00 O ATOM 205 NE2 GLN A 34 2.381 -3.455 -16.069 1.00 1.00 N ATOM 0 H GLN A 34 0.642 -5.939 -12.473 1.00 1.00 H new ATOM 0 HA GLN A 34 -0.299 -6.244 -15.315 1.00 1.00 H new ATOM 0 HB2 GLN A 34 0.022 -3.879 -15.402 1.00 1.00 H new ATOM 0 HB3 GLN A 34 -0.650 -4.137 -13.805 1.00 1.00 H new ATOM 0 HG2 GLN A 34 1.144 -2.864 -13.085 1.00 1.00 H new ATOM 0 HG3 GLN A 34 2.048 -4.360 -13.222 1.00 1.00 H new ATOM 0 HE21 GLN A 34 1.792 -4.250 -16.317 1.00 1.00 H new ATOM 0 HE22 GLN A 34 2.980 -3.025 -16.774 1.00 1.00 H new ATOM 214 N ARG A 35 2.694 -6.574 -14.273 1.00 1.00 N ATOM 215 CA ARG A 35 4.072 -6.942 -14.724 1.00 1.00 C ATOM 216 C ARG A 35 4.286 -8.445 -14.802 1.00 1.00 C ATOM 217 O ARG A 35 4.912 -8.893 -15.740 1.00 1.00 O ATOM 218 CB ARG A 35 5.088 -6.320 -13.753 1.00 1.00 C ATOM 219 CG ARG A 35 6.454 -6.091 -14.456 1.00 1.00 C ATOM 220 CD ARG A 35 6.964 -4.679 -14.123 1.00 1.00 C ATOM 221 NE ARG A 35 8.011 -4.297 -15.132 1.00 1.00 N ATOM 222 CZ ARG A 35 9.286 -4.165 -14.851 1.00 1.00 C ATOM 223 NH1 ARG A 35 9.726 -4.395 -13.646 1.00 1.00 N ATOM 224 NH2 ARG A 35 10.094 -3.807 -15.807 1.00 1.00 N ATOM 0 H ARG A 35 2.534 -6.636 -13.268 1.00 1.00 H new ATOM 0 HA ARG A 35 4.209 -6.555 -15.734 1.00 1.00 H new ATOM 0 HB2 ARG A 35 4.704 -5.372 -13.376 1.00 1.00 H new ATOM 0 HB3 ARG A 35 5.222 -6.974 -12.892 1.00 1.00 H new ATOM 0 HG2 ARG A 35 7.176 -6.838 -14.127 1.00 1.00 H new ATOM 0 HG3 ARG A 35 6.345 -6.206 -15.534 1.00 1.00 H new ATOM 0 HD2 ARG A 35 6.141 -3.965 -14.143 1.00 1.00 H new ATOM 0 HD3 ARG A 35 7.382 -4.655 -13.117 1.00 1.00 H new ATOM 0 HE ARG A 35 7.712 -4.130 -16.093 1.00 1.00 H new ATOM 0 HH11 ARG A 35 9.078 -4.680 -12.912 1.00 1.00 H new ATOM 0 HH12 ARG A 35 10.719 -4.290 -13.437 1.00 1.00 H new ATOM 0 HH21 ARG A 35 9.731 -3.637 -16.745 1.00 1.00 H new ATOM 0 HH22 ARG A 35 11.090 -3.696 -15.618 1.00 1.00 H new ATOM 238 N TYR A 36 3.790 -9.207 -13.860 1.00 1.00 N ATOM 239 CA TYR A 36 3.997 -10.672 -13.950 1.00 1.00 C ATOM 240 C TYR A 36 2.757 -11.185 -14.683 1.00 1.00 C ATOM 241 O TYR A 36 2.531 -12.364 -14.842 1.00 1.00 O ATOM 242 CB TYR A 36 4.089 -11.227 -12.532 1.00 1.00 C ATOM 243 CG TYR A 36 5.560 -11.259 -12.110 1.00 1.00 C ATOM 244 CD1 TYR A 36 6.360 -12.348 -12.388 1.00 1.00 C ATOM 245 CD2 TYR A 36 6.101 -10.181 -11.443 1.00 1.00 C ATOM 246 CE1 TYR A 36 7.683 -12.354 -12.001 1.00 1.00 C ATOM 247 CE2 TYR A 36 7.419 -10.185 -11.057 1.00 1.00 C ATOM 248 CZ TYR A 36 8.218 -11.274 -11.334 1.00 1.00 C ATOM 249 OH TYR A 36 9.539 -11.281 -10.948 1.00 1.00 O ATOM 0 H TYR A 36 3.262 -8.881 -13.050 1.00 1.00 H new ATOM 0 HA TYR A 36 4.907 -10.967 -14.472 1.00 1.00 H new ATOM 0 HB2 TYR A 36 3.513 -10.607 -11.846 1.00 1.00 H new ATOM 0 HB3 TYR A 36 3.662 -12.229 -12.490 1.00 1.00 H new ATOM 0 HD1 TYR A 36 5.948 -13.199 -12.911 1.00 1.00 H new ATOM 0 HD2 TYR A 36 5.482 -9.324 -11.222 1.00 1.00 H new ATOM 0 HE1 TYR A 36 8.303 -13.210 -12.222 1.00 1.00 H new ATOM 0 HE2 TYR A 36 7.830 -9.333 -10.535 1.00 1.00 H new ATOM 0 HH TYR A 36 9.751 -10.441 -10.491 1.00 1.00 H new HETATM 259 N NH2 A 37 1.928 -10.302 -15.159 1.00 1.00 N TER 262 NH2 A 37