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= -0.563 X(o=-0.56,f=-0.63) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -1.86 K(o=-1.9,f=-12!) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -0.969! K(o=-0.97!,f=-0.15) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 23 -1.582 0.286 -1.023 1.00 1.00 C HETATM 2 O ACE A 23 -1.712 0.229 -2.227 1.00 1.00 O HETATM 3 CH3 ACE A 23 -2.783 0.538 -0.116 1.00 1.00 C HETATM 0 H1 ACE A 23 -2.904 -0.301 0.569 1.00 1.00 H new HETATM 0 H2 ACE A 23 -2.622 1.452 0.455 1.00 1.00 H new HETATM 0 H3 ACE A 23 -3.682 0.643 -0.723 1.00 1.00 H new ATOM 7 N LEU A 24 -0.428 0.126 -0.430 1.00 1.00 N ATOM 8 CA LEU A 24 0.819 -0.123 -1.215 1.00 1.00 C ATOM 9 C LEU A 24 0.716 -1.349 -2.086 1.00 1.00 C ATOM 10 O LEU A 24 1.502 -1.591 -2.976 1.00 1.00 O ATOM 11 CB LEU A 24 1.982 -0.246 -0.202 1.00 1.00 C ATOM 12 CG LEU A 24 3.360 -0.394 -0.901 1.00 1.00 C ATOM 13 CD1 LEU A 24 3.673 0.875 -1.725 1.00 1.00 C ATOM 14 CD2 LEU A 24 4.432 -0.558 0.189 1.00 1.00 C ATOM 0 H LEU A 24 -0.294 0.158 0.581 1.00 1.00 H new ATOM 0 HA LEU A 24 0.991 0.705 -1.902 1.00 1.00 H new ATOM 0 HB2 LEU A 24 1.996 0.635 0.440 1.00 1.00 H new ATOM 0 HB3 LEU A 24 1.810 -1.108 0.442 1.00 1.00 H new ATOM 0 HG LEU A 24 3.347 -1.256 -1.567 1.00 1.00 H new ATOM 0 HD11 LEU A 24 4.642 0.763 -2.212 1.00 1.00 H new ATOM 0 HD12 LEU A 24 2.901 1.017 -2.481 1.00 1.00 H new ATOM 0 HD13 LEU A 24 3.698 1.741 -1.064 1.00 1.00 H new ATOM 0 HD21 LEU A 24 5.412 -0.664 -0.277 1.00 1.00 H new ATOM 0 HD22 LEU A 24 4.431 0.320 0.835 1.00 1.00 H new ATOM 0 HD23 LEU A 24 4.215 -1.446 0.783 1.00 1.00 H new ATOM 26 N ARG A 25 -0.286 -2.118 -1.822 1.00 1.00 N ATOM 27 CA ARG A 25 -0.481 -3.360 -2.628 1.00 1.00 C ATOM 28 C ARG A 25 -0.989 -2.834 -3.961 1.00 1.00 C ATOM 29 O ARG A 25 -0.626 -3.317 -5.015 1.00 1.00 O ATOM 30 CB ARG A 25 -1.531 -4.268 -1.970 1.00 1.00 C ATOM 31 CG ARG A 25 -0.863 -5.192 -0.931 1.00 1.00 C ATOM 32 CD ARG A 25 -0.275 -4.358 0.217 1.00 1.00 C ATOM 33 NE ARG A 25 1.155 -4.032 -0.123 1.00 1.00 N ATOM 34 CZ ARG A 25 2.187 -4.349 0.626 1.00 1.00 C ATOM 35 NH1 ARG A 25 2.023 -4.984 1.753 1.00 1.00 N ATOM 36 NH2 ARG A 25 3.378 -4.010 0.216 1.00 1.00 N ATOM 0 H ARG A 25 -0.979 -1.953 -1.092 1.00 1.00 H new ATOM 0 HA ARG A 25 0.425 -3.959 -2.721 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -2.296 -3.660 -1.488 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -2.032 -4.867 -2.731 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -1.594 -5.900 -0.539 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -0.076 -5.777 -1.406 1.00 1.00 H new ATOM 0 HD2 ARG A 25 -0.851 -3.443 0.356 1.00 1.00 H new ATOM 0 HD3 ARG A 25 -0.326 -4.912 1.154 1.00 1.00 H new ATOM 0 HE ARG A 25 1.335 -3.531 -0.993 1.00 1.00 H new ATOM 0 HH11 ARG A 25 1.085 -5.240 2.062 1.00 1.00 H new ATOM 0 HH12 ARG A 25 2.832 -5.224 2.325 1.00 1.00 H new ATOM 0 HH21 ARG A 25 3.491 -3.511 -0.667 1.00 1.00 H new ATOM 0 HH22 ARG A 25 4.197 -4.244 0.778 1.00 1.00 H new ATOM 50 N HIS A 26 -1.814 -1.827 -3.877 1.00 1.00 N ATOM 51 CA HIS A 26 -2.376 -1.227 -5.112 1.00 1.00 C ATOM 52 C HIS A 26 -1.263 -0.784 -6.070 1.00 1.00 C ATOM 53 O HIS A 26 -1.524 -0.454 -7.208 1.00 1.00 O ATOM 54 CB HIS A 26 -3.237 -0.017 -4.760 1.00 1.00 C ATOM 55 CG HIS A 26 -4.235 0.106 -5.909 1.00 1.00 C ATOM 56 ND1 HIS A 26 -4.041 0.879 -6.933 1.00 1.00 N ATOM 57 CD2 HIS A 26 -5.423 -0.560 -6.031 1.00 1.00 C ATOM 58 CE1 HIS A 26 -5.119 0.649 -7.633 1.00 1.00 C ATOM 59 NE2 HIS A 26 -5.989 -0.202 -7.150 1.00 1.00 N ATOM 0 H HIS A 26 -2.121 -1.396 -3.005 1.00 1.00 H new ATOM 0 HA HIS A 26 -2.983 -1.987 -5.604 1.00 1.00 H new ATOM 0 HB2 HIS A 26 -3.747 -0.160 -3.808 1.00 1.00 H new ATOM 0 HB3 HIS A 26 -2.631 0.884 -4.665 1.00 1.00 H new ATOM 0 HD2 HIS A 26 -5.826 -1.265 -5.319 1.00 1.00 H new ATOM 0 HE1 HIS A 26 -5.287 1.144 -8.578 1.00 1.00 H new ATOM 0 HE2 HIS A 26 -6.878 -0.506 -7.546 1.00 1.00 H new ATOM 67 N TYR A 27 -0.045 -0.769 -5.585 1.00 1.00 N ATOM 68 CA TYR A 27 1.094 -0.363 -6.454 1.00 1.00 C ATOM 69 C TYR A 27 2.230 -1.383 -6.493 1.00 1.00 C ATOM 70 O TYR A 27 2.977 -1.449 -7.445 1.00 1.00 O ATOM 71 CB TYR A 27 1.579 0.968 -5.935 1.00 1.00 C ATOM 72 CG TYR A 27 2.717 1.465 -6.820 1.00 1.00 C ATOM 73 CD1 TYR A 27 2.435 2.002 -8.056 1.00 1.00 C ATOM 74 CD2 TYR A 27 4.029 1.365 -6.402 1.00 1.00 C ATOM 75 CE1 TYR A 27 3.453 2.433 -8.873 1.00 1.00 C ATOM 76 CE2 TYR A 27 5.047 1.798 -7.222 1.00 1.00 C ATOM 77 CZ TYR A 27 4.762 2.332 -8.461 1.00 1.00 C ATOM 78 OH TYR A 27 5.775 2.751 -9.295 1.00 1.00 O ATOM 0 H TYR A 27 0.205 -1.020 -4.628 1.00 1.00 H new ATOM 0 HA TYR A 27 0.750 -0.296 -7.486 1.00 1.00 H new ATOM 0 HB2 TYR A 27 0.763 1.690 -5.932 1.00 1.00 H new ATOM 0 HB3 TYR A 27 1.920 0.868 -4.905 1.00 1.00 H new ATOM 0 HD1 TYR A 27 1.410 2.085 -8.385 1.00 1.00 H new ATOM 0 HD2 TYR A 27 4.257 0.947 -5.432 1.00 1.00 H new ATOM 0 HE1 TYR A 27 3.225 2.852 -9.842 1.00 1.00 H new ATOM 0 HE2 TYR A 27 6.073 1.719 -6.893 1.00 1.00 H new ATOM 0 HH TYR A 27 6.640 2.613 -8.855 1.00 1.00 H new ATOM 88 N LEU A 28 2.344 -2.163 -5.459 1.00 1.00 N ATOM 89 CA LEU A 28 3.416 -3.188 -5.393 1.00 1.00 C ATOM 90 C LEU A 28 2.818 -4.436 -5.987 1.00 1.00 C ATOM 91 O LEU A 28 3.433 -5.198 -6.701 1.00 1.00 O ATOM 92 CB LEU A 28 3.767 -3.414 -3.938 1.00 1.00 C ATOM 93 CG LEU A 28 5.250 -3.840 -3.794 1.00 1.00 C ATOM 94 CD1 LEU A 28 6.149 -2.583 -3.811 1.00 1.00 C ATOM 95 CD2 LEU A 28 5.451 -4.586 -2.460 1.00 1.00 C ATOM 0 H LEU A 28 1.730 -2.133 -4.645 1.00 1.00 H new ATOM 0 HA LEU A 28 4.321 -2.895 -5.926 1.00 1.00 H new ATOM 0 HB2 LEU A 28 3.588 -2.501 -3.369 1.00 1.00 H new ATOM 0 HB3 LEU A 28 3.120 -4.183 -3.517 1.00 1.00 H new ATOM 0 HG LEU A 28 5.516 -4.497 -4.622 1.00 1.00 H new ATOM 0 HD11 LEU A 28 7.193 -2.881 -3.710 1.00 1.00 H new ATOM 0 HD12 LEU A 28 6.013 -2.051 -4.753 1.00 1.00 H new ATOM 0 HD13 LEU A 28 5.876 -1.929 -2.983 1.00 1.00 H new ATOM 0 HD21 LEU A 28 6.495 -4.884 -2.363 1.00 1.00 H new ATOM 0 HD22 LEU A 28 5.182 -3.930 -1.632 1.00 1.00 H new ATOM 0 HD23 LEU A 28 4.818 -5.473 -2.440 1.00 1.00 H new ATOM 107 N ASN A 29 1.573 -4.596 -5.660 1.00 1.00 N ATOM 108 CA ASN A 29 0.852 -5.772 -6.156 1.00 1.00 C ATOM 109 C ASN A 29 0.173 -5.503 -7.468 1.00 1.00 C ATOM 110 O ASN A 29 0.294 -6.317 -8.355 1.00 1.00 O ATOM 111 CB ASN A 29 -0.130 -6.167 -5.101 1.00 1.00 C ATOM 112 CG ASN A 29 -0.738 -7.487 -5.556 1.00 1.00 C ATOM 113 OD1 ASN A 29 -0.315 -8.592 -5.273 1.00 1.00 O ATOM 114 ND2 ASN A 29 -1.777 -7.385 -6.310 1.00 1.00 N ATOM 0 H ASN A 29 1.032 -3.962 -5.073 1.00 1.00 H new ATOM 0 HA ASN A 29 1.552 -6.585 -6.349 1.00 1.00 H new ATOM 0 HB2 ASN A 29 0.361 -6.278 -4.134 1.00 1.00 H new ATOM 0 HB3 ASN A 29 -0.900 -5.405 -4.982 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -2.236 -8.225 -6.663 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -2.141 -6.464 -6.554 1.00 1.00 H new ATOM 121 N LEU A 30 -0.498 -4.390 -7.604 1.00 1.00 N ATOM 122 CA LEU A 30 -1.189 -4.118 -8.910 1.00 1.00 C ATOM 123 C LEU A 30 -0.152 -4.236 -10.023 1.00 1.00 C ATOM 124 O LEU A 30 -0.408 -4.635 -11.143 1.00 1.00 O ATOM 125 CB LEU A 30 -1.760 -2.721 -8.826 1.00 1.00 C ATOM 126 CG LEU A 30 -2.486 -2.261 -10.125 1.00 1.00 C ATOM 127 CD1 LEU A 30 -3.508 -1.167 -9.746 1.00 1.00 C ATOM 128 CD2 LEU A 30 -1.465 -1.653 -11.135 1.00 1.00 C ATOM 0 H LEU A 30 -0.600 -3.669 -6.889 1.00 1.00 H new ATOM 0 HA LEU A 30 -1.995 -4.822 -9.117 1.00 1.00 H new ATOM 0 HB2 LEU A 30 -2.461 -2.674 -7.993 1.00 1.00 H new ATOM 0 HB3 LEU A 30 -0.954 -2.022 -8.604 1.00 1.00 H new ATOM 0 HG LEU A 30 -2.976 -3.118 -10.586 1.00 1.00 H new ATOM 0 HD11 LEU A 30 -4.029 -0.830 -10.642 1.00 1.00 H new ATOM 0 HD12 LEU A 30 -4.230 -1.573 -9.038 1.00 1.00 H new ATOM 0 HD13 LEU A 30 -2.987 -0.325 -9.290 1.00 1.00 H new ATOM 0 HD21 LEU A 30 -1.989 -1.337 -12.037 1.00 1.00 H new ATOM 0 HD22 LEU A 30 -0.973 -0.793 -10.681 1.00 1.00 H new ATOM 0 HD23 LEU A 30 -0.718 -2.404 -11.394 1.00 1.00 H new ATOM 140 N LEU A 31 1.029 -3.889 -9.608 1.00 1.00 N ATOM 141 CA LEU A 31 2.199 -3.911 -10.521 1.00 1.00 C ATOM 142 C LEU A 31 2.600 -5.342 -10.774 1.00 1.00 C ATOM 143 O LEU A 31 2.934 -5.687 -11.888 1.00 1.00 O ATOM 144 CB LEU A 31 3.309 -3.092 -9.836 1.00 1.00 C ATOM 145 CG LEU A 31 4.445 -2.639 -10.783 1.00 1.00 C ATOM 146 CD1 LEU A 31 5.385 -3.816 -11.112 1.00 1.00 C ATOM 147 CD2 LEU A 31 3.876 -2.009 -12.077 1.00 1.00 C ATOM 0 H LEU A 31 1.237 -3.585 -8.657 1.00 1.00 H new ATOM 0 HA LEU A 31 1.982 -3.471 -11.495 1.00 1.00 H new ATOM 0 HB2 LEU A 31 2.862 -2.210 -9.376 1.00 1.00 H new ATOM 0 HB3 LEU A 31 3.739 -3.688 -9.031 1.00 1.00 H new ATOM 0 HG LEU A 31 5.025 -1.874 -10.268 1.00 1.00 H new ATOM 0 HD11 LEU A 31 6.176 -3.474 -11.779 1.00 1.00 H new ATOM 0 HD12 LEU A 31 5.826 -4.197 -10.191 1.00 1.00 H new ATOM 0 HD13 LEU A 31 4.818 -4.610 -11.598 1.00 1.00 H new ATOM 0 HD21 LEU A 31 4.698 -1.700 -12.723 1.00 1.00 H new ATOM 0 HD22 LEU A 31 3.260 -2.742 -12.598 1.00 1.00 H new ATOM 0 HD23 LEU A 31 3.269 -1.140 -11.822 1.00 1.00 H new ATOM 159 N THR A 32 2.553 -6.168 -9.771 1.00 1.00 N ATOM 160 CA THR A 32 2.952 -7.571 -10.037 1.00 1.00 C ATOM 161 C THR A 32 1.808 -8.234 -10.822 1.00 1.00 C ATOM 162 O THR A 32 2.056 -9.144 -11.580 1.00 1.00 O ATOM 163 CB THR A 32 3.237 -8.239 -8.665 1.00 1.00 C ATOM 164 OG1 THR A 32 4.354 -9.080 -8.931 1.00 1.00 O ATOM 165 CG2 THR A 32 2.120 -9.159 -8.157 1.00 1.00 C ATOM 0 H THR A 32 2.268 -5.946 -8.817 1.00 1.00 H new ATOM 0 HA THR A 32 3.856 -7.663 -10.639 1.00 1.00 H new ATOM 0 HB THR A 32 3.367 -7.463 -7.911 1.00 1.00 H new ATOM 0 HG1 THR A 32 4.612 -9.550 -8.111 1.00 1.00 H new ATOM 0 HG21 THR A 32 2.406 -9.581 -7.194 1.00 1.00 H new ATOM 0 HG22 THR A 32 1.200 -8.586 -8.043 1.00 1.00 H new ATOM 0 HG23 THR A 32 1.959 -9.965 -8.873 1.00 1.00 H new ATOM 173 N ARG A 33 0.588 -7.787 -10.660 1.00 1.00 N ATOM 174 CA ARG A 33 -0.513 -8.440 -11.433 1.00 1.00 C ATOM 175 C ARG A 33 -0.536 -7.874 -12.847 1.00 1.00 C ATOM 176 O ARG A 33 -0.951 -8.565 -13.752 1.00 1.00 O ATOM 177 CB ARG A 33 -1.866 -8.169 -10.766 1.00 1.00 C ATOM 178 CG ARG A 33 -1.786 -8.450 -9.258 1.00 1.00 C ATOM 179 CD ARG A 33 -1.573 -9.935 -8.953 1.00 1.00 C ATOM 180 NE ARG A 33 -1.388 -10.029 -7.463 1.00 1.00 N ATOM 181 CZ ARG A 33 -2.217 -10.640 -6.661 1.00 1.00 C ATOM 182 NH1 ARG A 33 -3.290 -11.215 -7.123 1.00 1.00 N ATOM 183 NH2 ARG A 33 -1.936 -10.648 -5.393 1.00 1.00 N ATOM 0 H ARG A 33 0.311 -7.022 -10.045 1.00 1.00 H new ATOM 0 HA ARG A 33 -0.337 -9.515 -11.459 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -2.160 -7.133 -10.934 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -2.634 -8.796 -11.219 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -0.969 -7.872 -8.826 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -2.704 -8.111 -8.779 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -2.429 -10.527 -9.278 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -0.700 -10.320 -9.480 1.00 1.00 H new ATOM 0 HE ARG A 33 -0.564 -9.588 -7.054 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -3.491 -11.191 -8.123 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -3.929 -11.689 -6.485 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -1.091 -10.187 -5.055 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -2.560 -11.115 -4.735 1.00 1.00 H new ATOM 197 N GLN A 34 -0.107 -6.649 -13.019 1.00 1.00 N ATOM 198 CA GLN A 34 -0.117 -6.087 -14.401 1.00 1.00 C ATOM 199 C GLN A 34 1.232 -6.405 -15.053 1.00 1.00 C ATOM 200 O GLN A 34 1.340 -6.437 -16.263 1.00 1.00 O ATOM 201 CB GLN A 34 -0.365 -4.555 -14.311 1.00 1.00 C ATOM 202 CG GLN A 34 0.907 -3.736 -13.927 1.00 1.00 C ATOM 203 CD GLN A 34 1.564 -3.096 -15.159 1.00 1.00 C ATOM 204 OE1 GLN A 34 2.126 -2.025 -15.096 1.00 1.00 O ATOM 205 NE2 GLN A 34 1.538 -3.695 -16.309 1.00 1.00 N ATOM 0 H GLN A 34 0.240 -6.030 -12.286 1.00 1.00 H new ATOM 0 HA GLN A 34 -0.909 -6.524 -15.009 1.00 1.00 H new ATOM 0 HB2 GLN A 34 -0.739 -4.199 -15.271 1.00 1.00 H new ATOM 0 HB3 GLN A 34 -1.145 -4.365 -13.574 1.00 1.00 H new ATOM 0 HG2 GLN A 34 0.637 -2.958 -13.213 1.00 1.00 H new ATOM 0 HG3 GLN A 34 1.624 -4.389 -13.430 1.00 1.00 H new ATOM 0 HE21 GLN A 34 1.074 -4.599 -16.403 1.00 1.00 H new ATOM 0 HE22 GLN A 34 1.981 -3.262 -17.119 1.00 1.00 H new ATOM 214 N ARG A 35 2.229 -6.617 -14.234 1.00 1.00 N ATOM 215 CA ARG A 35 3.582 -6.940 -14.788 1.00 1.00 C ATOM 216 C ARG A 35 3.857 -8.435 -14.714 1.00 1.00 C ATOM 217 O ARG A 35 4.189 -9.032 -15.717 1.00 1.00 O ATOM 218 CB ARG A 35 4.670 -6.167 -13.994 1.00 1.00 C ATOM 219 CG ARG A 35 6.049 -6.319 -14.690 1.00 1.00 C ATOM 220 CD ARG A 35 6.683 -4.940 -14.942 1.00 1.00 C ATOM 221 NE ARG A 35 7.740 -5.136 -15.990 1.00 1.00 N ATOM 222 CZ ARG A 35 9.028 -5.110 -15.751 1.00 1.00 C ATOM 223 NH1 ARG A 35 9.458 -4.924 -14.536 1.00 1.00 N ATOM 224 NH2 ARG A 35 9.844 -5.281 -16.752 1.00 1.00 N ATOM 0 H ARG A 35 2.169 -6.582 -13.216 1.00 1.00 H new ATOM 0 HA ARG A 35 3.607 -6.637 -15.835 1.00 1.00 H new ATOM 0 HB2 ARG A 35 4.402 -5.113 -13.927 1.00 1.00 H new ATOM 0 HB3 ARG A 35 4.725 -6.547 -12.974 1.00 1.00 H new ATOM 0 HG2 ARG A 35 6.711 -6.922 -14.069 1.00 1.00 H new ATOM 0 HG3 ARG A 35 5.929 -6.848 -15.635 1.00 1.00 H new ATOM 0 HD2 ARG A 35 5.932 -4.225 -15.278 1.00 1.00 H new ATOM 0 HD3 ARG A 35 7.116 -4.540 -14.025 1.00 1.00 H new ATOM 0 HE ARG A 35 7.436 -5.300 -16.950 1.00 1.00 H new ATOM 0 HH11 ARG A 35 8.793 -4.799 -13.773 1.00 1.00 H new ATOM 0 HH12 ARG A 35 10.460 -4.903 -14.347 1.00 1.00 H new ATOM 0 HH21 ARG A 35 9.475 -5.430 -17.691 1.00 1.00 H new ATOM 0 HH22 ARG A 35 10.852 -5.266 -16.597 1.00 1.00 H new ATOM 238 N TYR A 36 3.713 -9.038 -13.567 1.00 1.00 N ATOM 239 CA TYR A 36 3.975 -10.491 -13.462 1.00 1.00 C ATOM 240 C TYR A 36 2.591 -11.076 -13.735 1.00 1.00 C ATOM 241 O TYR A 36 2.007 -11.801 -12.957 1.00 1.00 O ATOM 242 CB TYR A 36 4.479 -10.765 -12.044 1.00 1.00 C ATOM 243 CG TYR A 36 6.004 -10.691 -11.996 1.00 1.00 C ATOM 244 CD1 TYR A 36 6.634 -9.468 -12.107 1.00 1.00 C ATOM 245 CD2 TYR A 36 6.766 -11.830 -11.840 1.00 1.00 C ATOM 246 CE1 TYR A 36 8.004 -9.384 -12.062 1.00 1.00 C ATOM 247 CE2 TYR A 36 8.141 -11.745 -11.794 1.00 1.00 C ATOM 248 CZ TYR A 36 8.764 -10.518 -11.905 1.00 1.00 C ATOM 249 OH TYR A 36 10.134 -10.409 -11.858 1.00 1.00 O ATOM 0 H TYR A 36 3.425 -8.583 -12.701 1.00 1.00 H new ATOM 0 HA TYR A 36 4.724 -10.908 -14.135 1.00 1.00 H new ATOM 0 HB2 TYR A 36 4.052 -10.039 -11.353 1.00 1.00 H new ATOM 0 HB3 TYR A 36 4.146 -11.750 -11.717 1.00 1.00 H new ATOM 0 HD1 TYR A 36 6.045 -8.571 -12.230 1.00 1.00 H new ATOM 0 HD2 TYR A 36 6.283 -12.792 -11.754 1.00 1.00 H new ATOM 0 HE1 TYR A 36 8.486 -8.422 -12.150 1.00 1.00 H new ATOM 0 HE2 TYR A 36 8.732 -12.640 -11.671 1.00 1.00 H new ATOM 0 HH TYR A 36 10.529 -11.298 -11.742 1.00 1.00 H new HETATM 259 N NH2 A 37 2.041 -10.744 -14.866 1.00 1.00 N TER 262 NH2 A 37