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=-0.18) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.399 X(o=-0.4,f=-0.0072) USER MOD Single : A 32 THR OG1 : rot 48:sc= 0.285 USER MOD Single : A 34 GLN : amide:sc= -1.2 K(o=-1.2,f=-4.9!) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 23 -1.103 0.534 -0.470 1.00 1.00 C HETATM 2 O ACE A 23 -1.610 0.363 -1.556 1.00 1.00 O HETATM 3 CH3 ACE A 23 -1.968 0.753 0.765 1.00 1.00 C HETATM 0 H1 ACE A 23 -1.767 -0.032 1.494 1.00 1.00 H new HETATM 0 H2 ACE A 23 -1.737 1.724 1.204 1.00 1.00 H new HETATM 0 H3 ACE A 23 -3.020 0.724 0.482 1.00 1.00 H new ATOM 7 N LEU A 24 0.192 0.527 -0.290 1.00 1.00 N ATOM 8 CA LEU A 24 1.163 0.327 -1.416 1.00 1.00 C ATOM 9 C LEU A 24 0.896 -0.929 -2.226 1.00 1.00 C ATOM 10 O LEU A 24 1.388 -1.135 -3.319 1.00 1.00 O ATOM 11 CB LEU A 24 2.582 0.302 -0.793 1.00 1.00 C ATOM 12 CG LEU A 24 3.697 0.121 -1.859 1.00 1.00 C ATOM 13 CD1 LEU A 24 3.593 1.216 -2.951 1.00 1.00 C ATOM 14 CD2 LEU A 24 5.056 0.237 -1.144 1.00 1.00 C ATOM 0 H LEU A 24 0.634 0.656 0.620 1.00 1.00 H new ATOM 0 HA LEU A 24 1.057 1.145 -2.129 1.00 1.00 H new ATOM 0 HB2 LEU A 24 2.752 1.230 -0.248 1.00 1.00 H new ATOM 0 HB3 LEU A 24 2.642 -0.509 -0.067 1.00 1.00 H new ATOM 0 HG LEU A 24 3.592 -0.851 -2.342 1.00 1.00 H new ATOM 0 HD11 LEU A 24 4.383 1.071 -3.688 1.00 1.00 H new ATOM 0 HD12 LEU A 24 2.622 1.149 -3.442 1.00 1.00 H new ATOM 0 HD13 LEU A 24 3.701 2.199 -2.492 1.00 1.00 H new ATOM 0 HD21 LEU A 24 5.860 0.114 -1.869 1.00 1.00 H new ATOM 0 HD22 LEU A 24 5.138 1.217 -0.675 1.00 1.00 H new ATOM 0 HD23 LEU A 24 5.133 -0.538 -0.381 1.00 1.00 H new ATOM 26 N ARG A 25 0.074 -1.740 -1.644 1.00 1.00 N ATOM 27 CA ARG A 25 -0.288 -3.017 -2.298 1.00 1.00 C ATOM 28 C ARG A 25 -1.027 -2.562 -3.532 1.00 1.00 C ATOM 29 O ARG A 25 -0.818 -3.090 -4.598 1.00 1.00 O ATOM 30 CB ARG A 25 -1.173 -3.850 -1.320 1.00 1.00 C ATOM 31 CG ARG A 25 -0.360 -5.086 -0.897 1.00 1.00 C ATOM 32 CD ARG A 25 0.848 -4.619 -0.058 1.00 1.00 C ATOM 33 NE ARG A 25 0.604 -5.098 1.342 1.00 1.00 N ATOM 34 CZ ARG A 25 1.499 -5.728 2.067 1.00 1.00 C ATOM 35 NH1 ARG A 25 2.690 -5.959 1.586 1.00 1.00 N ATOM 36 NH2 ARG A 25 1.160 -6.104 3.265 1.00 1.00 N ATOM 0 H ARG A 25 -0.366 -1.574 -0.739 1.00 1.00 H new ATOM 0 HA ARG A 25 0.549 -3.666 -2.556 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -1.446 -3.255 -0.449 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -2.102 -4.150 -1.805 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -0.982 -5.767 -0.317 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -0.021 -5.634 -1.776 1.00 1.00 H new ATOM 0 HD2 ARG A 25 1.777 -5.031 -0.453 1.00 1.00 H new ATOM 0 HD3 ARG A 25 0.943 -3.534 -0.086 1.00 1.00 H new ATOM 0 HE ARG A 25 -0.312 -4.924 1.756 1.00 1.00 H new ATOM 0 HH11 ARG A 25 2.928 -5.650 0.644 1.00 1.00 H new ATOM 0 HH12 ARG A 25 3.383 -6.449 2.152 1.00 1.00 H new ATOM 0 HH21 ARG A 25 0.222 -5.907 3.615 1.00 1.00 H new ATOM 0 HH22 ARG A 25 1.832 -6.596 3.854 1.00 1.00 H new ATOM 50 N HIS A 26 -1.859 -1.577 -3.373 1.00 1.00 N ATOM 51 CA HIS A 26 -2.627 -1.059 -4.534 1.00 1.00 C ATOM 52 C HIS A 26 -1.750 -0.900 -5.803 1.00 1.00 C ATOM 53 O HIS A 26 -2.190 -1.035 -6.929 1.00 1.00 O ATOM 54 CB HIS A 26 -3.226 0.302 -4.174 1.00 1.00 C ATOM 55 CG HIS A 26 -4.290 0.598 -5.228 1.00 1.00 C ATOM 56 ND1 HIS A 26 -4.057 1.325 -6.279 1.00 1.00 N ATOM 57 CD2 HIS A 26 -5.584 0.155 -5.227 1.00 1.00 C ATOM 58 CE1 HIS A 26 -5.221 1.293 -6.872 1.00 1.00 C ATOM 59 NE2 HIS A 26 -6.180 0.610 -6.295 1.00 1.00 N ATOM 0 H HIS A 26 -2.041 -1.106 -2.487 1.00 1.00 H new ATOM 0 HA HIS A 26 -3.408 -1.786 -4.758 1.00 1.00 H new ATOM 0 HB2 HIS A 26 -3.663 0.282 -3.176 1.00 1.00 H new ATOM 0 HB3 HIS A 26 -2.458 1.075 -4.170 1.00 1.00 H new ATOM 0 HD2 HIS A 26 -6.037 -0.467 -4.469 1.00 1.00 H new ATOM 0 HE1 HIS A 26 -5.387 1.811 -7.805 1.00 1.00 H new ATOM 0 HE2 HIS A 26 -7.143 0.470 -6.602 1.00 1.00 H new ATOM 67 N TYR A 27 -0.498 -0.621 -5.551 1.00 1.00 N ATOM 68 CA TYR A 27 0.491 -0.419 -6.650 1.00 1.00 C ATOM 69 C TYR A 27 1.547 -1.511 -6.766 1.00 1.00 C ATOM 70 O TYR A 27 2.128 -1.648 -7.816 1.00 1.00 O ATOM 71 CB TYR A 27 1.093 0.970 -6.375 1.00 1.00 C ATOM 72 CG TYR A 27 2.286 1.378 -7.257 1.00 1.00 C ATOM 73 CD1 TYR A 27 2.080 2.008 -8.470 1.00 1.00 C ATOM 74 CD2 TYR A 27 3.584 1.147 -6.839 1.00 1.00 C ATOM 75 CE1 TYR A 27 3.150 2.401 -9.249 1.00 1.00 C ATOM 76 CE2 TYR A 27 4.651 1.542 -7.621 1.00 1.00 C ATOM 77 CZ TYR A 27 4.440 2.171 -8.828 1.00 1.00 C ATOM 78 OH TYR A 27 5.506 2.573 -9.605 1.00 1.00 O ATOM 0 H TYR A 27 -0.113 -0.523 -4.612 1.00 1.00 H new ATOM 0 HA TYR A 27 0.002 -0.478 -7.623 1.00 1.00 H new ATOM 0 HB2 TYR A 27 0.306 1.715 -6.496 1.00 1.00 H new ATOM 0 HB3 TYR A 27 1.409 1.007 -5.332 1.00 1.00 H new ATOM 0 HD1 TYR A 27 1.073 2.195 -8.812 1.00 1.00 H new ATOM 0 HD2 TYR A 27 3.764 0.654 -5.895 1.00 1.00 H new ATOM 0 HE1 TYR A 27 2.974 2.892 -10.195 1.00 1.00 H new ATOM 0 HE2 TYR A 27 5.660 1.356 -7.283 1.00 1.00 H new ATOM 0 HH TYR A 27 6.345 2.334 -9.158 1.00 1.00 H new ATOM 88 N LEU A 28 1.785 -2.265 -5.733 1.00 1.00 N ATOM 89 CA LEU A 28 2.806 -3.355 -5.774 1.00 1.00 C ATOM 90 C LEU A 28 2.095 -4.623 -6.201 1.00 1.00 C ATOM 91 O LEU A 28 2.568 -5.455 -6.950 1.00 1.00 O ATOM 92 CB LEU A 28 3.379 -3.534 -4.386 1.00 1.00 C ATOM 93 CG LEU A 28 4.816 -4.113 -4.485 1.00 1.00 C ATOM 94 CD1 LEU A 28 5.799 -2.988 -4.893 1.00 1.00 C ATOM 95 CD2 LEU A 28 5.225 -4.684 -3.112 1.00 1.00 C ATOM 0 H LEU A 28 1.305 -2.172 -4.838 1.00 1.00 H new ATOM 0 HA LEU A 28 3.614 -3.119 -6.467 1.00 1.00 H new ATOM 0 HB2 LEU A 28 3.397 -2.578 -3.863 1.00 1.00 H new ATOM 0 HB3 LEU A 28 2.746 -4.204 -3.804 1.00 1.00 H new ATOM 0 HG LEU A 28 4.844 -4.904 -5.234 1.00 1.00 H new ATOM 0 HD11 LEU A 28 6.808 -3.394 -4.963 1.00 1.00 H new ATOM 0 HD12 LEU A 28 5.504 -2.580 -5.860 1.00 1.00 H new ATOM 0 HD13 LEU A 28 5.777 -2.197 -4.144 1.00 1.00 H new ATOM 0 HD21 LEU A 28 6.234 -5.093 -3.174 1.00 1.00 H new ATOM 0 HD22 LEU A 28 5.200 -3.890 -2.366 1.00 1.00 H new ATOM 0 HD23 LEU A 28 4.531 -5.474 -2.825 1.00 1.00 H new ATOM 107 N ASN A 29 0.914 -4.696 -5.680 1.00 1.00 N ATOM 108 CA ASN A 29 0.032 -5.855 -5.948 1.00 1.00 C ATOM 109 C ASN A 29 -0.433 -5.723 -7.379 1.00 1.00 C ATOM 110 O ASN A 29 -0.508 -6.686 -8.116 1.00 1.00 O ATOM 111 CB ASN A 29 -1.116 -5.790 -4.954 1.00 1.00 C ATOM 112 CG ASN A 29 -1.962 -7.045 -5.002 1.00 1.00 C ATOM 113 OD1 ASN A 29 -1.921 -7.882 -4.126 1.00 1.00 O ATOM 114 ND2 ASN A 29 -2.748 -7.213 -6.013 1.00 1.00 N ATOM 0 H ASN A 29 0.512 -3.987 -5.066 1.00 1.00 H new ATOM 0 HA ASN A 29 0.526 -6.819 -5.829 1.00 1.00 H new ATOM 0 HB2 ASN A 29 -0.720 -5.655 -3.947 1.00 1.00 H new ATOM 0 HB3 ASN A 29 -1.738 -4.922 -5.171 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -3.331 -8.048 -6.072 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -2.785 -6.511 -6.752 1.00 1.00 H new ATOM 121 N LEU A 30 -0.731 -4.510 -7.743 1.00 1.00 N ATOM 122 CA LEU A 30 -1.187 -4.281 -9.131 1.00 1.00 C ATOM 123 C LEU A 30 0.056 -4.371 -10.027 1.00 1.00 C ATOM 124 O LEU A 30 -0.050 -4.647 -11.205 1.00 1.00 O ATOM 125 CB LEU A 30 -1.818 -2.905 -9.170 1.00 1.00 C ATOM 126 CG LEU A 30 -2.416 -2.605 -10.580 1.00 1.00 C ATOM 127 CD1 LEU A 30 -3.798 -1.947 -10.414 1.00 1.00 C ATOM 128 CD2 LEU A 30 -1.479 -1.637 -11.341 1.00 1.00 C ATOM 0 H LEU A 30 -0.679 -3.683 -7.149 1.00 1.00 H new ATOM 0 HA LEU A 30 -1.922 -5.009 -9.476 1.00 1.00 H new ATOM 0 HB2 LEU A 30 -2.603 -2.839 -8.416 1.00 1.00 H new ATOM 0 HB3 LEU A 30 -1.072 -2.151 -8.919 1.00 1.00 H new ATOM 0 HG LEU A 30 -2.514 -3.534 -11.141 1.00 1.00 H new ATOM 0 HD11 LEU A 30 -4.220 -1.735 -11.396 1.00 1.00 H new ATOM 0 HD12 LEU A 30 -4.460 -2.623 -9.872 1.00 1.00 H new ATOM 0 HD13 LEU A 30 -3.693 -1.017 -9.856 1.00 1.00 H new ATOM 0 HD21 LEU A 30 -1.896 -1.427 -12.326 1.00 1.00 H new ATOM 0 HD22 LEU A 30 -1.384 -0.707 -10.781 1.00 1.00 H new ATOM 0 HD23 LEU A 30 -0.496 -2.095 -11.453 1.00 1.00 H new ATOM 140 N LEU A 31 1.211 -4.165 -9.441 1.00 1.00 N ATOM 141 CA LEU A 31 2.454 -4.229 -10.268 1.00 1.00 C ATOM 142 C LEU A 31 2.719 -5.655 -10.637 1.00 1.00 C ATOM 143 O LEU A 31 3.107 -5.922 -11.753 1.00 1.00 O ATOM 144 CB LEU A 31 3.668 -3.665 -9.478 1.00 1.00 C ATOM 145 CG LEU A 31 4.407 -2.568 -10.311 1.00 1.00 C ATOM 146 CD1 LEU A 31 4.864 -3.132 -11.679 1.00 1.00 C ATOM 147 CD2 LEU A 31 3.492 -1.331 -10.532 1.00 1.00 C ATOM 0 H LEU A 31 1.345 -3.960 -8.451 1.00 1.00 H new ATOM 0 HA LEU A 31 2.315 -3.626 -11.166 1.00 1.00 H new ATOM 0 HB2 LEU A 31 3.329 -3.243 -8.532 1.00 1.00 H new ATOM 0 HB3 LEU A 31 4.359 -4.473 -9.237 1.00 1.00 H new ATOM 0 HG LEU A 31 5.286 -2.258 -9.746 1.00 1.00 H new ATOM 0 HD11 LEU A 31 5.376 -2.351 -12.242 1.00 1.00 H new ATOM 0 HD12 LEU A 31 5.544 -3.969 -11.519 1.00 1.00 H new ATOM 0 HD13 LEU A 31 3.994 -3.473 -12.241 1.00 1.00 H new ATOM 0 HD21 LEU A 31 4.028 -0.581 -11.114 1.00 1.00 H new ATOM 0 HD22 LEU A 31 2.594 -1.634 -11.070 1.00 1.00 H new ATOM 0 HD23 LEU A 31 3.212 -0.909 -9.567 1.00 1.00 H new ATOM 159 N THR A 32 2.518 -6.555 -9.724 1.00 1.00 N ATOM 160 CA THR A 32 2.780 -7.964 -10.119 1.00 1.00 C ATOM 161 C THR A 32 1.625 -8.381 -11.044 1.00 1.00 C ATOM 162 O THR A 32 1.818 -9.147 -11.970 1.00 1.00 O ATOM 163 CB THR A 32 2.864 -8.799 -8.820 1.00 1.00 C ATOM 164 OG1 THR A 32 3.557 -9.979 -9.200 1.00 1.00 O ATOM 165 CG2 THR A 32 1.516 -9.312 -8.287 1.00 1.00 C ATOM 0 H THR A 32 2.200 -6.394 -8.768 1.00 1.00 H new ATOM 0 HA THR A 32 3.715 -8.110 -10.659 1.00 1.00 H new ATOM 0 HB THR A 32 3.311 -8.168 -8.052 1.00 1.00 H new ATOM 0 HG1 THR A 32 4.360 -9.738 -9.707 1.00 1.00 H new ATOM 0 HG21 THR A 32 1.680 -9.886 -7.375 1.00 1.00 H new ATOM 0 HG22 THR A 32 0.864 -8.465 -8.071 1.00 1.00 H new ATOM 0 HG23 THR A 32 1.047 -9.949 -9.037 1.00 1.00 H new ATOM 173 N ARG A 33 0.453 -7.844 -10.795 1.00 1.00 N ATOM 174 CA ARG A 33 -0.711 -8.212 -11.652 1.00 1.00 C ATOM 175 C ARG A 33 -0.546 -7.654 -13.062 1.00 1.00 C ATOM 176 O ARG A 33 -1.075 -8.229 -13.993 1.00 1.00 O ATOM 177 CB ARG A 33 -2.023 -7.645 -11.059 1.00 1.00 C ATOM 178 CG ARG A 33 -2.413 -8.340 -9.720 1.00 1.00 C ATOM 179 CD ARG A 33 -3.652 -9.230 -9.925 1.00 1.00 C ATOM 180 NE ARG A 33 -3.138 -10.496 -10.523 1.00 1.00 N ATOM 181 CZ ARG A 33 -3.592 -11.687 -10.227 1.00 1.00 C ATOM 182 NH1 ARG A 33 -4.578 -11.825 -9.387 1.00 1.00 N ATOM 183 NH2 ARG A 33 -3.031 -12.713 -10.803 1.00 1.00 N ATOM 0 H ARG A 33 0.257 -7.178 -10.048 1.00 1.00 H new ATOM 0 HA ARG A 33 -0.756 -9.300 -11.689 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -1.911 -6.574 -10.891 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -2.830 -7.771 -11.780 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -1.580 -8.942 -9.358 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -2.618 -7.588 -8.958 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -4.159 -9.420 -8.979 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -4.375 -8.750 -10.584 1.00 1.00 H new ATOM 0 HE ARG A 33 -2.384 -10.429 -11.207 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -5.000 -11.002 -8.956 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -4.928 -12.756 -9.160 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -2.264 -12.572 -11.461 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -3.359 -13.656 -10.596 1.00 1.00 H new ATOM 197 N GLN A 34 0.166 -6.564 -13.178 1.00 1.00 N ATOM 198 CA GLN A 34 0.377 -5.954 -14.524 1.00 1.00 C ATOM 199 C GLN A 34 1.745 -6.312 -15.117 1.00 1.00 C ATOM 200 O GLN A 34 1.912 -6.317 -16.321 1.00 1.00 O ATOM 201 CB GLN A 34 0.203 -4.425 -14.347 1.00 1.00 C ATOM 202 CG GLN A 34 1.473 -3.728 -13.778 1.00 1.00 C ATOM 203 CD GLN A 34 2.334 -3.212 -14.923 1.00 1.00 C ATOM 204 OE1 GLN A 34 3.481 -3.575 -15.076 1.00 1.00 O ATOM 205 NE2 GLN A 34 1.823 -2.363 -15.761 1.00 1.00 N ATOM 0 H GLN A 34 0.609 -6.071 -12.402 1.00 1.00 H new ATOM 0 HA GLN A 34 -0.348 -6.345 -15.238 1.00 1.00 H new ATOM 0 HB2 GLN A 34 -0.048 -3.980 -15.310 1.00 1.00 H new ATOM 0 HB3 GLN A 34 -0.638 -4.236 -13.680 1.00 1.00 H new ATOM 0 HG2 GLN A 34 1.185 -2.903 -13.127 1.00 1.00 H new ATOM 0 HG3 GLN A 34 2.043 -4.430 -13.170 1.00 1.00 H new ATOM 0 HE21 GLN A 34 0.860 -2.049 -15.645 1.00 1.00 H new ATOM 0 HE22 GLN A 34 2.385 -2.010 -16.536 1.00 1.00 H new ATOM 214 N ARG A 35 2.680 -6.603 -14.251 1.00 1.00 N ATOM 215 CA ARG A 35 4.051 -6.963 -14.723 1.00 1.00 C ATOM 216 C ARG A 35 4.361 -8.457 -14.745 1.00 1.00 C ATOM 217 O ARG A 35 5.012 -8.889 -15.679 1.00 1.00 O ATOM 218 CB ARG A 35 5.068 -6.217 -13.822 1.00 1.00 C ATOM 219 CG ARG A 35 6.429 -6.031 -14.522 1.00 1.00 C ATOM 220 CD ARG A 35 6.274 -5.083 -15.729 1.00 1.00 C ATOM 221 NE ARG A 35 7.644 -4.657 -16.169 1.00 1.00 N ATOM 222 CZ ARG A 35 8.309 -5.310 -17.088 1.00 1.00 C ATOM 223 NH1 ARG A 35 7.786 -6.384 -17.612 1.00 1.00 N ATOM 224 NH2 ARG A 35 9.474 -4.850 -17.443 1.00 1.00 N ATOM 0 H ARG A 35 2.555 -6.607 -13.239 1.00 1.00 H new ATOM 0 HA ARG A 35 4.120 -6.659 -15.768 1.00 1.00 H new ATOM 0 HB2 ARG A 35 4.664 -5.242 -13.549 1.00 1.00 H new ATOM 0 HB3 ARG A 35 5.209 -6.774 -12.896 1.00 1.00 H new ATOM 0 HG2 ARG A 35 7.156 -5.624 -13.820 1.00 1.00 H new ATOM 0 HG3 ARG A 35 6.812 -6.996 -14.853 1.00 1.00 H new ATOM 0 HD2 ARG A 35 5.753 -5.586 -16.543 1.00 1.00 H new ATOM 0 HD3 ARG A 35 5.675 -4.214 -15.456 1.00 1.00 H new ATOM 0 HE ARG A 35 8.069 -3.835 -15.740 1.00 1.00 H new ATOM 0 HH11 ARG A 35 6.868 -6.706 -17.305 1.00 1.00 H new ATOM 0 HH12 ARG A 35 8.295 -6.901 -18.329 1.00 1.00 H new ATOM 0 HH21 ARG A 35 9.843 -4.004 -17.008 1.00 1.00 H new ATOM 0 HH22 ARG A 35 10.018 -5.335 -18.156 1.00 1.00 H new ATOM 238 N TYR A 36 3.929 -9.217 -13.768 1.00 1.00 N ATOM 239 CA TYR A 36 4.234 -10.669 -13.816 1.00 1.00 C ATOM 240 C TYR A 36 3.158 -11.271 -14.716 1.00 1.00 C ATOM 241 O TYR A 36 3.279 -12.361 -15.232 1.00 1.00 O ATOM 242 CB TYR A 36 4.150 -11.235 -12.398 1.00 1.00 C ATOM 243 CG TYR A 36 5.570 -11.337 -11.854 1.00 1.00 C ATOM 244 CD1 TYR A 36 6.164 -10.229 -11.289 1.00 1.00 C ATOM 245 CD2 TYR A 36 6.273 -12.522 -11.923 1.00 1.00 C ATOM 246 CE1 TYR A 36 7.444 -10.298 -10.798 1.00 1.00 C ATOM 247 CE2 TYR A 36 7.555 -12.589 -11.432 1.00 1.00 C ATOM 248 CZ TYR A 36 8.150 -11.482 -10.866 1.00 1.00 C ATOM 249 OH TYR A 36 9.434 -11.566 -10.375 1.00 1.00 O ATOM 0 H TYR A 36 3.392 -8.900 -12.961 1.00 1.00 H new ATOM 0 HA TYR A 36 5.231 -10.890 -14.198 1.00 1.00 H new ATOM 0 HB2 TYR A 36 3.543 -10.589 -11.764 1.00 1.00 H new ATOM 0 HB3 TYR A 36 3.672 -12.215 -12.405 1.00 1.00 H new ATOM 0 HD1 TYR A 36 5.618 -9.299 -11.232 1.00 1.00 H new ATOM 0 HD2 TYR A 36 5.816 -13.396 -12.363 1.00 1.00 H new ATOM 0 HE1 TYR A 36 7.900 -9.424 -10.357 1.00 1.00 H new ATOM 0 HE2 TYR A 36 8.102 -13.519 -11.490 1.00 1.00 H new ATOM 0 HH TYR A 36 9.776 -12.475 -10.506 1.00 1.00 H new HETATM 259 N NH2 A 37 2.088 -10.566 -14.936 1.00 1.00 N TER 262 NH2 A 37