USER MOD reduce.3.24.130724 H: found=0, std=0, add=129, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 129 hydrogens (0 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= -0.275 K(o=-0.28,f=-0.96) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN :FLIP amide:sc= -0.22 F(o=-1.4,f=-0.22) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -0.557! X(o=-0.56!,f=-0.061) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N LEU A 24 -0.165 0.473 -0.368 1.00 1.00 N ATOM 8 CA LEU A 24 0.884 0.275 -1.415 1.00 1.00 C ATOM 9 C LEU A 24 0.710 -1.020 -2.184 1.00 1.00 C ATOM 10 O LEU A 24 1.326 -1.268 -3.200 1.00 1.00 O ATOM 11 CB LEU A 24 2.248 0.344 -0.672 1.00 1.00 C ATOM 12 CG LEU A 24 3.459 0.030 -1.586 1.00 1.00 C ATOM 13 CD1 LEU A 24 3.481 0.983 -2.804 1.00 1.00 C ATOM 14 CD2 LEU A 24 4.744 0.221 -0.759 1.00 1.00 C ATOM 0 HA LEU A 24 0.814 1.048 -2.180 1.00 1.00 H new ATOM 0 HB2 LEU A 24 2.372 1.339 -0.245 1.00 1.00 H new ATOM 0 HB3 LEU A 24 2.237 -0.360 0.160 1.00 1.00 H new ATOM 0 HG LEU A 24 3.386 -0.993 -1.954 1.00 1.00 H new ATOM 0 HD11 LEU A 24 4.338 0.748 -3.435 1.00 1.00 H new ATOM 0 HD12 LEU A 24 2.563 0.860 -3.379 1.00 1.00 H new ATOM 0 HD13 LEU A 24 3.557 2.014 -2.458 1.00 1.00 H new ATOM 0 HD21 LEU A 24 5.613 0.005 -1.381 1.00 1.00 H new ATOM 0 HD22 LEU A 24 4.798 1.250 -0.404 1.00 1.00 H new ATOM 0 HD23 LEU A 24 4.732 -0.457 0.094 1.00 1.00 H new ATOM 26 N ARG A 25 -0.171 -1.823 -1.682 1.00 1.00 N ATOM 27 CA ARG A 25 -0.420 -3.126 -2.347 1.00 1.00 C ATOM 28 C ARG A 25 -1.111 -2.764 -3.634 1.00 1.00 C ATOM 29 O ARG A 25 -0.868 -3.390 -4.646 1.00 1.00 O ATOM 30 CB ARG A 25 -1.329 -4.022 -1.458 1.00 1.00 C ATOM 31 CG ARG A 25 -0.484 -5.196 -0.954 1.00 1.00 C ATOM 32 CD ARG A 25 0.581 -4.659 0.011 1.00 1.00 C ATOM 33 NE ARG A 25 0.198 -5.152 1.372 1.00 1.00 N ATOM 34 CZ ARG A 25 1.012 -5.822 2.151 1.00 1.00 C ATOM 35 NH1 ARG A 25 2.224 -6.085 1.748 1.00 1.00 N ATOM 36 NH2 ARG A 25 0.576 -6.208 3.315 1.00 1.00 N ATOM 0 H ARG A 25 -0.728 -1.640 -0.847 1.00 1.00 H new ATOM 0 HA ARG A 25 0.495 -3.693 -2.519 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -1.726 -3.450 -0.619 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -2.184 -4.384 -2.029 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -1.116 -5.927 -0.450 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -0.011 -5.708 -1.792 1.00 1.00 H new ATOM 0 HD2 ARG A 25 1.573 -5.015 -0.267 1.00 1.00 H new ATOM 0 HD3 ARG A 25 0.615 -3.570 -0.013 1.00 1.00 H new ATOM 0 HE ARG A 25 -0.744 -4.957 1.710 1.00 1.00 H new ATOM 0 HH11 ARG A 25 2.536 -5.770 0.829 1.00 1.00 H new ATOM 0 HH12 ARG A 25 2.860 -6.606 2.351 1.00 1.00 H new ATOM 0 HH21 ARG A 25 -0.378 -5.988 3.601 1.00 1.00 H new ATOM 0 HH22 ARG A 25 1.188 -6.731 3.941 1.00 1.00 H new ATOM 50 N HIS A 26 -1.927 -1.747 -3.586 1.00 1.00 N ATOM 51 CA HIS A 26 -2.625 -1.371 -4.837 1.00 1.00 C ATOM 52 C HIS A 26 -1.639 -0.952 -5.939 1.00 1.00 C ATOM 53 O HIS A 26 -2.017 -0.775 -7.081 1.00 1.00 O ATOM 54 CB HIS A 26 -3.596 -0.214 -4.579 1.00 1.00 C ATOM 55 CG HIS A 26 -4.649 -0.342 -5.683 1.00 1.00 C ATOM 56 ND1 HIS A 26 -4.583 0.319 -6.799 1.00 1.00 N ATOM 57 CD2 HIS A 26 -5.756 -1.148 -5.668 1.00 1.00 C ATOM 58 CE1 HIS A 26 -5.652 -0.112 -7.417 1.00 1.00 C ATOM 59 NE2 HIS A 26 -6.399 -0.991 -6.796 1.00 1.00 N ATOM 0 H HIS A 26 -2.133 -1.180 -2.764 1.00 1.00 H new ATOM 0 HA HIS A 26 -3.171 -2.252 -5.174 1.00 1.00 H new ATOM 0 HB2 HIS A 26 -4.047 -0.288 -3.590 1.00 1.00 H new ATOM 0 HB3 HIS A 26 -3.087 0.749 -4.626 1.00 1.00 H new ATOM 0 HD2 HIS A 26 -6.049 -1.803 -4.861 1.00 1.00 H new ATOM 0 HE1 HIS A 26 -5.910 0.244 -8.404 1.00 1.00 H new ATOM 0 HE2 HIS A 26 -7.260 -1.438 -7.111 1.00 1.00 H new ATOM 67 N TYR A 27 -0.395 -0.801 -5.565 1.00 1.00 N ATOM 68 CA TYR A 27 0.640 -0.397 -6.558 1.00 1.00 C ATOM 69 C TYR A 27 1.796 -1.392 -6.656 1.00 1.00 C ATOM 70 O TYR A 27 2.424 -1.475 -7.686 1.00 1.00 O ATOM 71 CB TYR A 27 1.118 1.012 -6.138 1.00 1.00 C ATOM 72 CG TYR A 27 2.357 1.495 -6.918 1.00 1.00 C ATOM 73 CD1 TYR A 27 2.423 1.390 -8.296 1.00 1.00 C ATOM 74 CD2 TYR A 27 3.432 2.041 -6.241 1.00 1.00 C ATOM 75 CE1 TYR A 27 3.539 1.823 -8.979 1.00 1.00 C ATOM 76 CE2 TYR A 27 4.546 2.473 -6.927 1.00 1.00 C ATOM 77 CZ TYR A 27 4.607 2.366 -8.295 1.00 1.00 C ATOM 78 OH TYR A 27 5.736 2.803 -8.952 1.00 1.00 O ATOM 0 H TYR A 27 -0.053 -0.940 -4.614 1.00 1.00 H new ATOM 0 HA TYR A 27 0.214 -0.385 -7.561 1.00 1.00 H new ATOM 0 HB2 TYR A 27 0.305 1.723 -6.286 1.00 1.00 H new ATOM 0 HB3 TYR A 27 1.348 1.007 -5.072 1.00 1.00 H new ATOM 0 HD1 TYR A 27 1.593 0.965 -8.841 1.00 1.00 H new ATOM 0 HD2 TYR A 27 3.398 2.130 -5.165 1.00 1.00 H new ATOM 0 HE1 TYR A 27 3.578 1.737 -10.055 1.00 1.00 H new ATOM 0 HE2 TYR A 27 5.377 2.899 -6.385 1.00 1.00 H new ATOM 0 HH TYR A 27 6.378 3.155 -8.301 1.00 1.00 H new ATOM 88 N LEU A 28 2.056 -2.131 -5.617 1.00 1.00 N ATOM 89 CA LEU A 28 3.159 -3.118 -5.612 1.00 1.00 C ATOM 90 C LEU A 28 2.567 -4.426 -6.074 1.00 1.00 C ATOM 91 O LEU A 28 3.187 -5.212 -6.761 1.00 1.00 O ATOM 92 CB LEU A 28 3.669 -3.228 -4.196 1.00 1.00 C ATOM 93 CG LEU A 28 5.219 -3.360 -4.175 1.00 1.00 C ATOM 94 CD1 LEU A 28 5.709 -3.380 -2.710 1.00 1.00 C ATOM 95 CD2 LEU A 28 5.659 -4.670 -4.883 1.00 1.00 C ATOM 0 H LEU A 28 1.530 -2.087 -4.744 1.00 1.00 H new ATOM 0 HA LEU A 28 3.987 -2.835 -6.263 1.00 1.00 H new ATOM 0 HB2 LEU A 28 3.367 -2.349 -3.627 1.00 1.00 H new ATOM 0 HB3 LEU A 28 3.219 -4.093 -3.709 1.00 1.00 H new ATOM 0 HG LEU A 28 5.654 -2.511 -4.702 1.00 1.00 H new ATOM 0 HD11 LEU A 28 6.795 -3.472 -2.691 1.00 1.00 H new ATOM 0 HD12 LEU A 28 5.415 -2.454 -2.215 1.00 1.00 H new ATOM 0 HD13 LEU A 28 5.263 -4.227 -2.189 1.00 1.00 H new ATOM 0 HD21 LEU A 28 6.746 -4.748 -4.860 1.00 1.00 H new ATOM 0 HD22 LEU A 28 5.223 -5.526 -4.368 1.00 1.00 H new ATOM 0 HD23 LEU A 28 5.318 -4.656 -5.918 1.00 1.00 H new ATOM 107 N ASN A 29 1.343 -4.621 -5.673 1.00 1.00 N ATOM 108 CA ASN A 29 0.681 -5.876 -6.072 1.00 1.00 C ATOM 109 C ASN A 29 0.112 -5.672 -7.453 1.00 1.00 C ATOM 110 O ASN A 29 0.158 -6.556 -8.282 1.00 1.00 O ATOM 111 CB ASN A 29 -0.400 -6.173 -5.091 1.00 1.00 C ATOM 112 CG ASN A 29 -0.924 -7.561 -5.427 1.00 1.00 C ATOM 113 OD1 ASN A 29 -1.803 -7.665 -6.371 1.00 1.00 O flip ATOM 114 ND2 ASN A 29 -0.546 -8.556 -4.849 1.00 1.00 N flip ATOM 0 H ASN A 29 0.791 -3.981 -5.102 1.00 1.00 H new ATOM 0 HA ASN A 29 1.377 -6.714 -6.086 1.00 1.00 H new ATOM 0 HB2 ASN A 29 -0.017 -6.140 -4.071 1.00 1.00 H new ATOM 0 HB3 ASN A 29 -1.197 -5.432 -5.156 1.00 1.00 H new ATOM 0 HD21 ASN A 29 0.147 -8.481 -4.104 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -0.920 -9.469 -5.107 1.00 1.00 H new ATOM 121 N LEU A 30 -0.410 -4.498 -7.687 1.00 1.00 N ATOM 122 CA LEU A 30 -0.985 -4.227 -9.032 1.00 1.00 C ATOM 123 C LEU A 30 0.191 -4.365 -10.003 1.00 1.00 C ATOM 124 O LEU A 30 0.017 -4.724 -11.147 1.00 1.00 O ATOM 125 CB LEU A 30 -1.567 -2.819 -8.985 1.00 1.00 C ATOM 126 CG LEU A 30 -2.250 -2.327 -10.306 1.00 1.00 C ATOM 127 CD1 LEU A 30 -1.200 -1.730 -11.280 1.00 1.00 C ATOM 128 CD2 LEU A 30 -3.052 -3.449 -11.010 1.00 1.00 C ATOM 0 H LEU A 30 -0.462 -3.729 -7.018 1.00 1.00 H new ATOM 0 HA LEU A 30 -1.784 -4.900 -9.343 1.00 1.00 H new ATOM 0 HB2 LEU A 30 -2.300 -2.774 -8.179 1.00 1.00 H new ATOM 0 HB3 LEU A 30 -0.768 -2.123 -8.728 1.00 1.00 H new ATOM 0 HG LEU A 30 -2.958 -1.549 -10.021 1.00 1.00 H new ATOM 0 HD11 LEU A 30 -1.697 -1.395 -12.190 1.00 1.00 H new ATOM 0 HD12 LEU A 30 -0.703 -0.884 -10.805 1.00 1.00 H new ATOM 0 HD13 LEU A 30 -0.461 -2.491 -11.529 1.00 1.00 H new ATOM 0 HD21 LEU A 30 -3.505 -3.056 -11.920 1.00 1.00 H new ATOM 0 HD22 LEU A 30 -2.382 -4.271 -11.264 1.00 1.00 H new ATOM 0 HD23 LEU A 30 -3.834 -3.811 -10.342 1.00 1.00 H new ATOM 140 N LEU A 31 1.365 -4.097 -9.491 1.00 1.00 N ATOM 141 CA LEU A 31 2.597 -4.189 -10.316 1.00 1.00 C ATOM 142 C LEU A 31 2.817 -5.639 -10.669 1.00 1.00 C ATOM 143 O LEU A 31 3.192 -5.949 -11.779 1.00 1.00 O ATOM 144 CB LEU A 31 3.801 -3.647 -9.499 1.00 1.00 C ATOM 145 CG LEU A 31 4.734 -2.740 -10.342 1.00 1.00 C ATOM 146 CD1 LEU A 31 5.422 -3.568 -11.439 1.00 1.00 C ATOM 147 CD2 LEU A 31 3.948 -1.571 -10.981 1.00 1.00 C ATOM 0 H LEU A 31 1.519 -3.815 -8.523 1.00 1.00 H new ATOM 0 HA LEU A 31 2.498 -3.598 -11.226 1.00 1.00 H new ATOM 0 HB2 LEU A 31 3.430 -3.084 -8.642 1.00 1.00 H new ATOM 0 HB3 LEU A 31 4.375 -4.486 -9.105 1.00 1.00 H new ATOM 0 HG LEU A 31 5.489 -2.320 -9.677 1.00 1.00 H new ATOM 0 HD11 LEU A 31 6.075 -2.923 -12.026 1.00 1.00 H new ATOM 0 HD12 LEU A 31 6.012 -4.361 -10.980 1.00 1.00 H new ATOM 0 HD13 LEU A 31 4.667 -4.008 -12.090 1.00 1.00 H new ATOM 0 HD21 LEU A 31 4.628 -0.952 -11.566 1.00 1.00 H new ATOM 0 HD22 LEU A 31 3.169 -1.969 -11.631 1.00 1.00 H new ATOM 0 HD23 LEU A 31 3.492 -0.967 -10.196 1.00 1.00 H new ATOM 159 N THR A 32 2.573 -6.520 -9.746 1.00 1.00 N ATOM 160 CA THR A 32 2.793 -7.952 -10.103 1.00 1.00 C ATOM 161 C THR A 32 1.587 -8.403 -10.941 1.00 1.00 C ATOM 162 O THR A 32 1.731 -9.222 -11.826 1.00 1.00 O ATOM 163 CB THR A 32 2.967 -8.744 -8.769 1.00 1.00 C ATOM 164 OG1 THR A 32 3.713 -9.904 -9.114 1.00 1.00 O ATOM 165 CG2 THR A 32 1.678 -9.304 -8.132 1.00 1.00 C ATOM 0 H THR A 32 2.245 -6.329 -8.799 1.00 1.00 H new ATOM 0 HA THR A 32 3.688 -8.125 -10.701 1.00 1.00 H new ATOM 0 HB THR A 32 3.406 -8.045 -8.057 1.00 1.00 H new ATOM 0 HG1 THR A 32 3.860 -10.449 -8.313 1.00 1.00 H new ATOM 0 HG21 THR A 32 1.927 -9.833 -7.212 1.00 1.00 H new ATOM 0 HG22 THR A 32 0.998 -8.483 -7.906 1.00 1.00 H new ATOM 0 HG23 THR A 32 1.198 -9.992 -8.828 1.00 1.00 H new ATOM 173 N ARG A 33 0.429 -7.847 -10.679 1.00 1.00 N ATOM 174 CA ARG A 33 -0.763 -8.262 -11.471 1.00 1.00 C ATOM 175 C ARG A 33 -0.670 -7.637 -12.874 1.00 1.00 C ATOM 176 O ARG A 33 -1.293 -8.141 -13.786 1.00 1.00 O ATOM 177 CB ARG A 33 -2.075 -7.778 -10.772 1.00 1.00 C ATOM 178 CG ARG A 33 -2.313 -8.496 -9.394 1.00 1.00 C ATOM 179 CD ARG A 33 -3.349 -9.646 -9.520 1.00 1.00 C ATOM 180 NE ARG A 33 -4.700 -9.008 -9.670 1.00 1.00 N ATOM 181 CZ ARG A 33 -5.830 -9.528 -9.228 1.00 1.00 C ATOM 182 NH1 ARG A 33 -5.841 -10.674 -8.608 1.00 1.00 N ATOM 183 NH2 ARG A 33 -6.946 -8.881 -9.425 1.00 1.00 N ATOM 0 H ARG A 33 0.262 -7.138 -9.965 1.00 1.00 H new ATOM 0 HA ARG A 33 -0.786 -9.349 -11.544 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -2.025 -6.701 -10.614 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -2.925 -7.965 -11.429 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -1.369 -8.895 -9.023 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -2.662 -7.770 -8.660 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -3.123 -10.276 -10.380 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -3.322 -10.288 -8.639 1.00 1.00 H new ATOM 0 HE ARG A 33 -4.748 -8.108 -10.148 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -4.969 -11.181 -8.459 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -6.722 -11.064 -8.272 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -6.937 -7.986 -9.915 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -7.827 -9.270 -9.089 1.00 1.00 H new ATOM 197 N GLN A 34 0.082 -6.569 -13.026 1.00 1.00 N ATOM 198 CA GLN A 34 0.207 -5.933 -14.371 1.00 1.00 C ATOM 199 C GLN A 34 1.556 -6.260 -15.026 1.00 1.00 C ATOM 200 O GLN A 34 1.689 -6.189 -16.233 1.00 1.00 O ATOM 201 CB GLN A 34 0.035 -4.414 -14.180 1.00 1.00 C ATOM 202 CG GLN A 34 1.315 -3.732 -13.603 1.00 1.00 C ATOM 203 CD GLN A 34 2.036 -2.902 -14.665 1.00 1.00 C ATOM 204 OE1 GLN A 34 2.476 -1.804 -14.409 1.00 1.00 O ATOM 205 NE2 GLN A 34 2.193 -3.368 -15.866 1.00 1.00 N ATOM 0 H GLN A 34 0.610 -6.116 -12.280 1.00 1.00 H new ATOM 0 HA GLN A 34 -0.559 -6.322 -15.041 1.00 1.00 H new ATOM 0 HB2 GLN A 34 -0.215 -3.957 -15.138 1.00 1.00 H new ATOM 0 HB3 GLN A 34 -0.804 -4.229 -13.510 1.00 1.00 H new ATOM 0 HG2 GLN A 34 1.041 -3.092 -12.764 1.00 1.00 H new ATOM 0 HG3 GLN A 34 1.991 -4.494 -13.215 1.00 1.00 H new ATOM 0 HE21 GLN A 34 1.831 -4.291 -16.106 1.00 1.00 H new ATOM 0 HE22 GLN A 34 2.678 -2.811 -16.570 1.00 1.00 H new ATOM 214 N ARG A 35 2.531 -6.589 -14.217 1.00 1.00 N ATOM 215 CA ARG A 35 3.879 -6.928 -14.773 1.00 1.00 C ATOM 216 C ARG A 35 4.080 -8.438 -14.824 1.00 1.00 C ATOM 217 O ARG A 35 4.582 -8.921 -15.821 1.00 1.00 O ATOM 218 CB ARG A 35 4.991 -6.285 -13.899 1.00 1.00 C ATOM 219 CG ARG A 35 6.352 -6.279 -14.654 1.00 1.00 C ATOM 220 CD ARG A 35 6.388 -5.161 -15.735 1.00 1.00 C ATOM 221 NE ARG A 35 7.575 -4.274 -15.457 1.00 1.00 N ATOM 222 CZ ARG A 35 8.691 -4.311 -16.143 1.00 1.00 C ATOM 223 NH1 ARG A 35 8.830 -5.171 -17.112 1.00 1.00 N ATOM 224 NH2 ARG A 35 9.640 -3.478 -15.818 1.00 1.00 N ATOM 0 H ARG A 35 2.454 -6.638 -13.201 1.00 1.00 H new ATOM 0 HA ARG A 35 3.939 -6.533 -15.787 1.00 1.00 H new ATOM 0 HB2 ARG A 35 4.710 -5.265 -13.638 1.00 1.00 H new ATOM 0 HB3 ARG A 35 5.091 -6.837 -12.965 1.00 1.00 H new ATOM 0 HG2 ARG A 35 7.165 -6.128 -13.944 1.00 1.00 H new ATOM 0 HG3 ARG A 35 6.515 -7.249 -15.124 1.00 1.00 H new ATOM 0 HD2 ARG A 35 6.465 -5.598 -16.731 1.00 1.00 H new ATOM 0 HD3 ARG A 35 5.466 -4.580 -15.712 1.00 1.00 H new ATOM 0 HE ARG A 35 7.505 -3.606 -14.690 1.00 1.00 H new ATOM 0 HH11 ARG A 35 8.071 -5.814 -17.336 1.00 1.00 H new ATOM 0 HH12 ARG A 35 9.698 -5.201 -17.647 1.00 1.00 H new ATOM 0 HH21 ARG A 35 9.502 -2.822 -15.049 1.00 1.00 H new ATOM 0 HH22 ARG A 35 10.521 -3.482 -16.333 1.00 1.00 H new ATOM 238 N TYR A 36 3.705 -9.175 -13.807 1.00 1.00 N ATOM 239 CA TYR A 36 3.910 -10.645 -13.880 1.00 1.00 C ATOM 240 C TYR A 36 2.656 -11.175 -14.579 1.00 1.00 C ATOM 241 O TYR A 36 1.902 -11.982 -14.076 1.00 1.00 O ATOM 242 CB TYR A 36 4.056 -11.162 -12.441 1.00 1.00 C ATOM 243 CG TYR A 36 5.544 -11.235 -12.089 1.00 1.00 C ATOM 244 CD1 TYR A 36 6.333 -12.279 -12.527 1.00 1.00 C ATOM 245 CD2 TYR A 36 6.115 -10.237 -11.329 1.00 1.00 C ATOM 246 CE1 TYR A 36 7.673 -12.320 -12.208 1.00 1.00 C ATOM 247 CE2 TYR A 36 7.452 -10.276 -11.010 1.00 1.00 C ATOM 248 CZ TYR A 36 8.241 -11.317 -11.447 1.00 1.00 C ATOM 249 OH TYR A 36 9.581 -11.340 -11.122 1.00 1.00 O ATOM 0 H TYR A 36 3.276 -8.828 -12.950 1.00 1.00 H new ATOM 0 HA TYR A 36 4.799 -10.961 -14.426 1.00 1.00 H new ATOM 0 HB2 TYR A 36 3.537 -10.500 -11.748 1.00 1.00 H new ATOM 0 HB3 TYR A 36 3.597 -12.146 -12.346 1.00 1.00 H new ATOM 0 HD1 TYR A 36 5.898 -13.068 -13.123 1.00 1.00 H new ATOM 0 HD2 TYR A 36 5.506 -9.416 -10.980 1.00 1.00 H new ATOM 0 HE1 TYR A 36 8.283 -13.141 -12.555 1.00 1.00 H new ATOM 0 HE2 TYR A 36 7.886 -9.487 -10.414 1.00 1.00 H new ATOM 0 HH TYR A 36 9.800 -10.552 -10.583 1.00 1.00 H new