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 X(o=0,f=-0.053) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN :FLIP amide:sc= -0.207 F(o=-1.4,f=-0.21) USER MOD Single : A 32 THR OG1 : rot 46:sc= -0.0102 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N LEU A 24 -0.172 0.366 -0.317 1.00 1.00 N ATOM 8 CA LEU A 24 0.885 0.219 -1.366 1.00 1.00 C ATOM 9 C LEU A 24 0.742 -1.066 -2.163 1.00 1.00 C ATOM 10 O LEU A 24 1.375 -1.281 -3.177 1.00 1.00 O ATOM 11 CB LEU A 24 2.242 0.294 -0.631 1.00 1.00 C ATOM 12 CG LEU A 24 3.438 0.404 -1.612 1.00 1.00 C ATOM 13 CD1 LEU A 24 3.614 1.870 -2.068 1.00 1.00 C ATOM 14 CD2 LEU A 24 4.709 -0.039 -0.870 1.00 1.00 C ATOM 0 HA LEU A 24 0.797 1.014 -2.107 1.00 1.00 H new ATOM 0 HB2 LEU A 24 2.243 1.155 0.038 1.00 1.00 H new ATOM 0 HB3 LEU A 24 2.365 -0.593 -0.009 1.00 1.00 H new ATOM 0 HG LEU A 24 3.258 -0.223 -2.485 1.00 1.00 H new ATOM 0 HD11 LEU A 24 4.456 1.938 -2.757 1.00 1.00 H new ATOM 0 HD12 LEU A 24 2.707 2.206 -2.570 1.00 1.00 H new ATOM 0 HD13 LEU A 24 3.804 2.501 -1.200 1.00 1.00 H new ATOM 0 HD21 LEU A 24 5.565 0.030 -1.541 1.00 1.00 H new ATOM 0 HD22 LEU A 24 4.871 0.608 -0.008 1.00 1.00 H new ATOM 0 HD23 LEU A 24 4.594 -1.069 -0.534 1.00 1.00 H new ATOM 26 N ARG A 25 -0.132 -1.900 -1.693 1.00 1.00 N ATOM 27 CA ARG A 25 -0.355 -3.196 -2.390 1.00 1.00 C ATOM 28 C ARG A 25 -1.024 -2.809 -3.681 1.00 1.00 C ATOM 29 O ARG A 25 -0.802 -3.421 -4.705 1.00 1.00 O ATOM 30 CB ARG A 25 -1.272 -4.119 -1.534 1.00 1.00 C ATOM 31 CG ARG A 25 -0.428 -5.307 -1.064 1.00 1.00 C ATOM 32 CD ARG A 25 0.630 -4.788 -0.078 1.00 1.00 C ATOM 33 NE ARG A 25 0.307 -5.413 1.243 1.00 1.00 N ATOM 34 CZ ARG A 25 1.216 -5.935 2.033 1.00 1.00 C ATOM 35 NH1 ARG A 25 2.472 -5.896 1.680 1.00 1.00 N ATOM 36 NH2 ARG A 25 0.829 -6.474 3.152 1.00 1.00 N ATOM 0 H ARG A 25 -0.701 -1.746 -0.861 1.00 1.00 H new ATOM 0 HA ARG A 25 0.566 -3.754 -2.557 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -1.673 -3.573 -0.680 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -2.123 -4.463 -2.121 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -1.059 -6.055 -0.584 1.00 1.00 H new ATOM 0 HG3 ARG A 25 0.051 -5.792 -1.914 1.00 1.00 H new ATOM 0 HD2 ARG A 25 1.634 -5.061 -0.404 1.00 1.00 H new ATOM 0 HD3 ARG A 25 0.601 -3.700 -0.012 1.00 1.00 H new ATOM 0 HE ARG A 25 -0.667 -5.434 1.544 1.00 1.00 H new ATOM 0 HH11 ARG A 25 2.740 -5.462 0.797 1.00 1.00 H new ATOM 0 HH12 ARG A 25 3.185 -6.299 2.288 1.00 1.00 H new ATOM 0 HH21 ARG A 25 -0.161 -6.484 3.398 1.00 1.00 H new ATOM 0 HH22 ARG A 25 1.515 -6.887 3.784 1.00 1.00 H new ATOM 50 N HIS A 26 -1.810 -1.769 -3.613 1.00 1.00 N ATOM 51 CA HIS A 26 -2.500 -1.335 -4.847 1.00 1.00 C ATOM 52 C HIS A 26 -1.475 -0.864 -5.896 1.00 1.00 C ATOM 53 O HIS A 26 -1.817 -0.572 -7.023 1.00 1.00 O ATOM 54 CB HIS A 26 -3.457 -0.196 -4.513 1.00 1.00 C ATOM 55 CG HIS A 26 -4.602 -0.302 -5.515 1.00 1.00 C ATOM 56 ND1 HIS A 26 -4.655 0.405 -6.602 1.00 1.00 N ATOM 57 CD2 HIS A 26 -5.688 -1.129 -5.425 1.00 1.00 C ATOM 58 CE1 HIS A 26 -5.774 -0.023 -7.129 1.00 1.00 C ATOM 59 NE2 HIS A 26 -6.441 -0.941 -6.474 1.00 1.00 N ATOM 0 H HIS A 26 -1.998 -1.217 -2.776 1.00 1.00 H new ATOM 0 HA HIS A 26 -3.058 -2.176 -5.259 1.00 1.00 H new ATOM 0 HB2 HIS A 26 -3.824 -0.282 -3.490 1.00 1.00 H new ATOM 0 HB3 HIS A 26 -2.957 0.769 -4.592 1.00 1.00 H new ATOM 0 HD2 HIS A 26 -5.889 -1.821 -4.621 1.00 1.00 H new ATOM 0 HE1 HIS A 26 -6.134 0.366 -8.070 1.00 1.00 H new ATOM 0 HE2 HIS A 26 -7.322 -1.392 -6.721 1.00 1.00 H new ATOM 67 N TYR A 27 -0.235 -0.800 -5.482 1.00 1.00 N ATOM 68 CA TYR A 27 0.866 -0.364 -6.380 1.00 1.00 C ATOM 69 C TYR A 27 2.004 -1.379 -6.515 1.00 1.00 C ATOM 70 O TYR A 27 2.705 -1.396 -7.499 1.00 1.00 O ATOM 71 CB TYR A 27 1.366 0.945 -5.810 1.00 1.00 C ATOM 72 CG TYR A 27 2.232 1.668 -6.834 1.00 1.00 C ATOM 73 CD1 TYR A 27 1.644 2.423 -7.823 1.00 1.00 C ATOM 74 CD2 TYR A 27 3.606 1.569 -6.786 1.00 1.00 C ATOM 75 CE1 TYR A 27 2.419 3.073 -8.750 1.00 1.00 C ATOM 76 CE2 TYR A 27 4.381 2.218 -7.716 1.00 1.00 C ATOM 77 CZ TYR A 27 3.790 2.975 -8.706 1.00 1.00 C ATOM 78 OH TYR A 27 4.546 3.632 -9.649 1.00 1.00 O ATOM 0 H TYR A 27 0.062 -1.038 -4.536 1.00 1.00 H new ATOM 0 HA TYR A 27 0.487 -0.260 -7.397 1.00 1.00 H new ATOM 0 HB2 TYR A 27 0.521 1.574 -5.529 1.00 1.00 H new ATOM 0 HB3 TYR A 27 1.941 0.759 -4.903 1.00 1.00 H new ATOM 0 HD1 TYR A 27 0.568 2.504 -7.870 1.00 1.00 H new ATOM 0 HD2 TYR A 27 4.076 0.978 -6.013 1.00 1.00 H new ATOM 0 HE1 TYR A 27 1.949 3.666 -9.520 1.00 1.00 H new ATOM 0 HE2 TYR A 27 5.457 2.135 -7.672 1.00 1.00 H new ATOM 0 HH TYR A 27 5.497 3.464 -9.481 1.00 1.00 H new ATOM 88 N LEU A 28 2.167 -2.197 -5.523 1.00 1.00 N ATOM 89 CA LEU A 28 3.219 -3.238 -5.481 1.00 1.00 C ATOM 90 C LEU A 28 2.619 -4.499 -6.050 1.00 1.00 C ATOM 91 O LEU A 28 3.242 -5.270 -6.748 1.00 1.00 O ATOM 92 CB LEU A 28 3.610 -3.427 -4.030 1.00 1.00 C ATOM 93 CG LEU A 28 5.126 -3.722 -3.890 1.00 1.00 C ATOM 94 CD1 LEU A 28 5.929 -2.397 -3.956 1.00 1.00 C ATOM 95 CD2 LEU A 28 5.386 -4.406 -2.532 1.00 1.00 C ATOM 0 H LEU A 28 1.577 -2.183 -4.691 1.00 1.00 H new ATOM 0 HA LEU A 28 4.105 -2.969 -6.056 1.00 1.00 H new ATOM 0 HB2 LEU A 28 3.358 -2.531 -3.463 1.00 1.00 H new ATOM 0 HB3 LEU A 28 3.036 -4.248 -3.600 1.00 1.00 H new ATOM 0 HG LEU A 28 5.443 -4.376 -4.703 1.00 1.00 H new ATOM 0 HD11 LEU A 28 6.993 -2.611 -3.857 1.00 1.00 H new ATOM 0 HD12 LEU A 28 5.745 -1.907 -4.912 1.00 1.00 H new ATOM 0 HD13 LEU A 28 5.614 -1.740 -3.145 1.00 1.00 H new ATOM 0 HD21 LEU A 28 6.451 -4.616 -2.428 1.00 1.00 H new ATOM 0 HD22 LEU A 28 5.066 -3.747 -1.725 1.00 1.00 H new ATOM 0 HD23 LEU A 28 4.826 -5.340 -2.482 1.00 1.00 H new ATOM 107 N ASN A 29 1.371 -4.662 -5.720 1.00 1.00 N ATOM 108 CA ASN A 29 0.658 -5.862 -6.200 1.00 1.00 C ATOM 109 C ASN A 29 -0.007 -5.609 -7.519 1.00 1.00 C ATOM 110 O ASN A 29 -0.013 -6.467 -8.378 1.00 1.00 O ATOM 111 CB ASN A 29 -0.364 -6.233 -5.190 1.00 1.00 C ATOM 112 CG ASN A 29 -0.957 -7.592 -5.545 1.00 1.00 C ATOM 113 OD1 ASN A 29 -1.828 -7.652 -6.505 1.00 1.00 O flip ATOM 114 ND2 ASN A 29 -0.643 -8.606 -4.964 1.00 1.00 N flip ATOM 0 H ASN A 29 0.823 -4.022 -5.145 1.00 1.00 H new ATOM 0 HA ASN A 29 1.376 -6.671 -6.339 1.00 1.00 H new ATOM 0 HB2 ASN A 29 0.086 -6.268 -4.198 1.00 1.00 H new ATOM 0 HB3 ASN A 29 -1.150 -5.478 -5.157 1.00 1.00 H new ATOM 0 HD21 ASN A 29 0.041 -8.570 -4.208 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -1.062 -9.497 -5.230 1.00 1.00 H new ATOM 121 N LEU A 30 -0.550 -4.436 -7.679 1.00 1.00 N ATOM 122 CA LEU A 30 -1.222 -4.147 -8.973 1.00 1.00 C ATOM 123 C LEU A 30 -0.130 -4.249 -10.052 1.00 1.00 C ATOM 124 O LEU A 30 -0.369 -4.622 -11.181 1.00 1.00 O ATOM 125 CB LEU A 30 -1.812 -2.753 -8.842 1.00 1.00 C ATOM 126 CG LEU A 30 -2.710 -2.391 -10.054 1.00 1.00 C ATOM 127 CD1 LEU A 30 -3.943 -1.608 -9.539 1.00 1.00 C ATOM 128 CD2 LEU A 30 -1.919 -1.504 -11.037 1.00 1.00 C ATOM 0 H LEU A 30 -0.559 -3.684 -6.990 1.00 1.00 H new ATOM 0 HA LEU A 30 -2.028 -4.831 -9.239 1.00 1.00 H new ATOM 0 HB2 LEU A 30 -2.397 -2.691 -7.925 1.00 1.00 H new ATOM 0 HB3 LEU A 30 -1.006 -2.024 -8.756 1.00 1.00 H new ATOM 0 HG LEU A 30 -3.027 -3.300 -10.565 1.00 1.00 H new ATOM 0 HD11 LEU A 30 -4.585 -1.346 -10.380 1.00 1.00 H new ATOM 0 HD12 LEU A 30 -4.500 -2.228 -8.837 1.00 1.00 H new ATOM 0 HD13 LEU A 30 -3.613 -0.698 -9.037 1.00 1.00 H new ATOM 0 HD21 LEU A 30 -2.551 -1.251 -11.888 1.00 1.00 H new ATOM 0 HD22 LEU A 30 -1.607 -0.590 -10.532 1.00 1.00 H new ATOM 0 HD23 LEU A 30 -1.039 -2.044 -11.387 1.00 1.00 H new ATOM 140 N LEU A 31 1.066 -3.932 -9.633 1.00 1.00 N ATOM 141 CA LEU A 31 2.229 -3.976 -10.573 1.00 1.00 C ATOM 142 C LEU A 31 2.638 -5.405 -10.860 1.00 1.00 C ATOM 143 O LEU A 31 3.256 -5.680 -11.867 1.00 1.00 O ATOM 144 CB LEU A 31 3.393 -3.195 -9.935 1.00 1.00 C ATOM 145 CG LEU A 31 4.130 -2.265 -10.952 1.00 1.00 C ATOM 146 CD1 LEU A 31 4.665 -3.050 -12.165 1.00 1.00 C ATOM 147 CD2 LEU A 31 3.187 -1.149 -11.452 1.00 1.00 C ATOM 0 H LEU A 31 1.290 -3.644 -8.680 1.00 1.00 H new ATOM 0 HA LEU A 31 1.952 -3.522 -11.524 1.00 1.00 H new ATOM 0 HB2 LEU A 31 3.011 -2.593 -9.110 1.00 1.00 H new ATOM 0 HB3 LEU A 31 4.108 -3.900 -9.511 1.00 1.00 H new ATOM 0 HG LEU A 31 4.975 -1.826 -10.423 1.00 1.00 H new ATOM 0 HD11 LEU A 31 5.170 -2.366 -12.847 1.00 1.00 H new ATOM 0 HD12 LEU A 31 5.369 -3.809 -11.825 1.00 1.00 H new ATOM 0 HD13 LEU A 31 3.835 -3.531 -12.682 1.00 1.00 H new ATOM 0 HD21 LEU A 31 3.719 -0.513 -12.159 1.00 1.00 H new ATOM 0 HD22 LEU A 31 2.324 -1.596 -11.945 1.00 1.00 H new ATOM 0 HD23 LEU A 31 2.852 -0.550 -10.606 1.00 1.00 H new ATOM 159 N THR A 32 2.280 -6.302 -9.989 1.00 1.00 N ATOM 160 CA THR A 32 2.659 -7.722 -10.238 1.00 1.00 C ATOM 161 C THR A 32 1.507 -8.246 -11.104 1.00 1.00 C ATOM 162 O THR A 32 1.714 -8.967 -12.058 1.00 1.00 O ATOM 163 CB THR A 32 2.793 -8.403 -8.846 1.00 1.00 C ATOM 164 OG1 THR A 32 3.761 -9.419 -9.042 1.00 1.00 O ATOM 165 CG2 THR A 32 1.567 -9.189 -8.347 1.00 1.00 C ATOM 0 H THR A 32 1.754 -6.123 -9.134 1.00 1.00 H new ATOM 0 HA THR A 32 3.605 -7.900 -10.750 1.00 1.00 H new ATOM 0 HB THR A 32 2.994 -7.606 -8.130 1.00 1.00 H new ATOM 0 HG1 THR A 32 4.524 -9.053 -9.536 1.00 1.00 H new ATOM 0 HG21 THR A 32 1.783 -9.616 -7.368 1.00 1.00 H new ATOM 0 HG22 THR A 32 0.711 -8.518 -8.270 1.00 1.00 H new ATOM 0 HG23 THR A 32 1.338 -9.990 -9.050 1.00 1.00 H new ATOM 173 N ARG A 33 0.314 -7.833 -10.755 1.00 1.00 N ATOM 174 CA ARG A 33 -0.892 -8.260 -11.511 1.00 1.00 C ATOM 175 C ARG A 33 -0.780 -7.726 -12.939 1.00 1.00 C ATOM 176 O ARG A 33 -1.461 -8.199 -13.826 1.00 1.00 O ATOM 177 CB ARG A 33 -2.151 -7.682 -10.832 1.00 1.00 C ATOM 178 CG ARG A 33 -2.516 -8.506 -9.575 1.00 1.00 C ATOM 179 CD ARG A 33 -3.514 -9.619 -9.962 1.00 1.00 C ATOM 180 NE ARG A 33 -3.976 -10.284 -8.693 1.00 1.00 N ATOM 181 CZ ARG A 33 -5.232 -10.602 -8.442 1.00 1.00 C ATOM 182 NH1 ARG A 33 -6.166 -10.355 -9.319 1.00 1.00 N ATOM 183 NH2 ARG A 33 -5.515 -11.174 -7.302 1.00 1.00 N ATOM 0 H ARG A 33 0.128 -7.211 -9.968 1.00 1.00 H new ATOM 0 HA ARG A 33 -0.966 -9.347 -11.527 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -1.977 -6.642 -10.554 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -2.985 -7.689 -11.533 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -1.617 -8.944 -9.140 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -2.954 -7.857 -8.816 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -4.362 -9.200 -10.504 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -3.040 -10.345 -10.623 1.00 1.00 H new ATOM 0 HE ARG A 33 -3.276 -10.502 -7.984 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -5.928 -9.913 -10.207 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -7.134 -10.604 -9.117 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -4.773 -11.365 -6.629 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -6.478 -11.429 -7.085 1.00 1.00 H new ATOM 197 N GLN A 34 0.071 -6.747 -13.116 1.00 1.00 N ATOM 198 CA GLN A 34 0.259 -6.158 -14.474 1.00 1.00 C ATOM 199 C GLN A 34 1.603 -6.533 -15.105 1.00 1.00 C ATOM 200 O GLN A 34 1.658 -6.714 -16.306 1.00 1.00 O ATOM 201 CB GLN A 34 0.159 -4.641 -14.359 1.00 1.00 C ATOM 202 CG GLN A 34 -1.256 -4.250 -13.878 1.00 1.00 C ATOM 203 CD GLN A 34 -2.028 -3.585 -15.010 1.00 1.00 C ATOM 204 OE1 GLN A 34 -2.343 -2.417 -14.950 1.00 1.00 O ATOM 205 NE2 GLN A 34 -2.357 -4.265 -16.065 1.00 1.00 N ATOM 0 H GLN A 34 0.642 -6.332 -12.380 1.00 1.00 H new ATOM 0 HA GLN A 34 -0.518 -6.561 -15.124 1.00 1.00 H new ATOM 0 HB2 GLN A 34 0.908 -4.269 -13.659 1.00 1.00 H new ATOM 0 HB3 GLN A 34 0.367 -4.179 -15.324 1.00 1.00 H new ATOM 0 HG2 GLN A 34 -1.790 -5.136 -13.535 1.00 1.00 H new ATOM 0 HG3 GLN A 34 -1.185 -3.571 -13.028 1.00 1.00 H new ATOM 0 HE21 GLN A 34 -2.102 -5.250 -16.137 1.00 1.00 H new ATOM 0 HE22 GLN A 34 -2.871 -3.815 -16.822 1.00 1.00 H new ATOM 214 N ARG A 35 2.651 -6.643 -14.330 1.00 1.00 N ATOM 215 CA ARG A 35 3.963 -7.003 -14.930 1.00 1.00 C ATOM 216 C ARG A 35 4.311 -8.482 -14.742 1.00 1.00 C ATOM 217 O ARG A 35 4.996 -9.043 -15.572 1.00 1.00 O ATOM 218 CB ARG A 35 4.992 -6.074 -14.277 1.00 1.00 C ATOM 219 CG ARG A 35 5.942 -5.467 -15.346 1.00 1.00 C ATOM 220 CD ARG A 35 5.362 -4.101 -15.830 1.00 1.00 C ATOM 221 NE ARG A 35 5.531 -3.977 -17.321 1.00 1.00 N ATOM 222 CZ ARG A 35 6.429 -3.211 -17.893 1.00 1.00 C ATOM 223 NH1 ARG A 35 7.265 -2.516 -17.174 1.00 1.00 N ATOM 224 NH2 ARG A 35 6.456 -3.161 -19.195 1.00 1.00 N ATOM 0 H ARG A 35 2.653 -6.500 -13.320 1.00 1.00 H new ATOM 0 HA ARG A 35 3.944 -6.869 -16.012 1.00 1.00 H new ATOM 0 HB2 ARG A 35 4.479 -5.274 -13.743 1.00 1.00 H new ATOM 0 HB3 ARG A 35 5.573 -6.628 -13.540 1.00 1.00 H new ATOM 0 HG2 ARG A 35 6.938 -5.325 -14.926 1.00 1.00 H new ATOM 0 HG3 ARG A 35 6.046 -6.151 -16.188 1.00 1.00 H new ATOM 0 HD2 ARG A 35 4.307 -4.029 -15.567 1.00 1.00 H new ATOM 0 HD3 ARG A 35 5.872 -3.280 -15.327 1.00 1.00 H new ATOM 0 HE ARG A 35 4.911 -4.520 -17.921 1.00 1.00 H new ATOM 0 HH11 ARG A 35 7.225 -2.565 -16.156 1.00 1.00 H new ATOM 0 HH12 ARG A 35 7.959 -1.924 -17.629 1.00 1.00 H new ATOM 0 HH21 ARG A 35 5.790 -3.709 -19.740 1.00 1.00 H new ATOM 0 HH22 ARG A 35 7.143 -2.574 -19.669 1.00 1.00 H new ATOM 238 N TYR A 36 3.847 -9.089 -13.682 1.00 1.00 N ATOM 239 CA TYR A 36 4.132 -10.521 -13.428 1.00 1.00 C ATOM 240 C TYR A 36 2.871 -11.265 -13.894 1.00 1.00 C ATOM 241 O TYR A 36 2.561 -12.363 -13.480 1.00 1.00 O ATOM 242 CB TYR A 36 4.351 -10.680 -11.941 1.00 1.00 C ATOM 243 CG TYR A 36 5.742 -10.252 -11.453 1.00 1.00 C ATOM 244 CD1 TYR A 36 6.631 -9.548 -12.246 1.00 1.00 C ATOM 245 CD2 TYR A 36 6.113 -10.572 -10.162 1.00 1.00 C ATOM 246 CE1 TYR A 36 7.858 -9.174 -11.751 1.00 1.00 C ATOM 247 CE2 TYR A 36 7.342 -10.197 -9.670 1.00 1.00 C ATOM 248 CZ TYR A 36 8.219 -9.495 -10.465 1.00 1.00 C ATOM 249 OH TYR A 36 9.448 -9.111 -9.985 1.00 1.00 O ATOM 0 H TYR A 36 3.271 -8.638 -12.971 1.00 1.00 H new ATOM 0 HA TYR A 36 5.013 -10.903 -13.944 1.00 1.00 H new ATOM 0 HB2 TYR A 36 3.598 -10.096 -11.411 1.00 1.00 H new ATOM 0 HB3 TYR A 36 4.191 -11.724 -11.673 1.00 1.00 H new ATOM 0 HD1 TYR A 36 6.360 -9.291 -13.259 1.00 1.00 H new ATOM 0 HD2 TYR A 36 5.431 -11.123 -9.531 1.00 1.00 H new ATOM 0 HE1 TYR A 36 8.543 -8.623 -12.378 1.00 1.00 H new ATOM 0 HE2 TYR A 36 7.619 -10.454 -8.658 1.00 1.00 H new ATOM 0 HH TYR A 36 9.547 -9.415 -9.059 1.00 1.00 H new