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=-0.32) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.18 K(o=-0.18,f=-7.7!) USER MOD Single : A 32 THR OG1 : rot 49:sc= 0.192 USER MOD Single : A 34 GLN : amide:sc= -2.66 K(o=-2.7,f=-6.9!) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 23 -1.149 0.532 -0.846 1.00 1.00 C HETATM 2 O ACE A 23 -1.427 0.433 -2.024 1.00 1.00 O HETATM 3 CH3 ACE A 23 -2.222 0.903 0.172 1.00 1.00 C HETATM 0 H1 ACE A 23 -2.317 0.105 0.908 1.00 1.00 H new HETATM 0 H2 ACE A 23 -1.942 1.829 0.675 1.00 1.00 H new HETATM 0 H3 ACE A 23 -3.175 1.041 -0.338 1.00 1.00 H new ATOM 7 N LEU A 24 0.058 0.314 -0.385 1.00 1.00 N ATOM 8 CA LEU A 24 1.183 -0.051 -1.302 1.00 1.00 C ATOM 9 C LEU A 24 0.900 -1.291 -2.115 1.00 1.00 C ATOM 10 O LEU A 24 1.577 -1.631 -3.063 1.00 1.00 O ATOM 11 CB LEU A 24 2.446 -0.223 -0.438 1.00 1.00 C ATOM 12 CG LEU A 24 3.735 -0.463 -1.288 1.00 1.00 C ATOM 13 CD1 LEU A 24 3.810 0.510 -2.497 1.00 1.00 C ATOM 14 CD2 LEU A 24 4.965 -0.217 -0.386 1.00 1.00 C ATOM 0 H LEU A 24 0.315 0.374 0.600 1.00 1.00 H new ATOM 0 HA LEU A 24 1.320 0.744 -2.035 1.00 1.00 H new ATOM 0 HB2 LEU A 24 2.583 0.666 0.178 1.00 1.00 H new ATOM 0 HB3 LEU A 24 2.303 -1.063 0.242 1.00 1.00 H new ATOM 0 HG LEU A 24 3.714 -1.484 -1.668 1.00 1.00 H new ATOM 0 HD11 LEU A 24 4.719 0.314 -3.066 1.00 1.00 H new ATOM 0 HD12 LEU A 24 2.942 0.361 -3.139 1.00 1.00 H new ATOM 0 HD13 LEU A 24 3.822 1.538 -2.136 1.00 1.00 H new ATOM 0 HD21 LEU A 24 5.876 -0.380 -0.961 1.00 1.00 H new ATOM 0 HD22 LEU A 24 4.947 0.809 -0.017 1.00 1.00 H new ATOM 0 HD23 LEU A 24 4.941 -0.906 0.458 1.00 1.00 H new ATOM 26 N ARG A 25 -0.140 -1.940 -1.717 1.00 1.00 N ATOM 27 CA ARG A 25 -0.533 -3.172 -2.426 1.00 1.00 C ATOM 28 C ARG A 25 -1.156 -2.640 -3.694 1.00 1.00 C ATOM 29 O ARG A 25 -0.810 -3.073 -4.773 1.00 1.00 O ATOM 30 CB ARG A 25 -1.553 -3.957 -1.569 1.00 1.00 C ATOM 31 CG ARG A 25 -0.923 -4.341 -0.201 1.00 1.00 C ATOM 32 CD ARG A 25 0.468 -4.984 -0.389 1.00 1.00 C ATOM 33 NE ARG A 25 0.256 -6.291 -1.118 1.00 1.00 N ATOM 34 CZ ARG A 25 0.852 -7.418 -0.812 1.00 1.00 C ATOM 35 NH1 ARG A 25 1.707 -7.469 0.170 1.00 1.00 N ATOM 36 NH2 ARG A 25 0.566 -8.479 -1.514 1.00 1.00 N ATOM 0 H ARG A 25 -0.736 -1.673 -0.933 1.00 1.00 H new ATOM 0 HA ARG A 25 0.286 -3.863 -2.624 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -2.446 -3.353 -1.409 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -1.867 -4.857 -2.098 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -0.835 -3.452 0.424 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -1.580 -5.035 0.323 1.00 1.00 H new ATOM 0 HD2 ARG A 25 1.123 -4.326 -0.960 1.00 1.00 H new ATOM 0 HD3 ARG A 25 0.948 -5.154 0.575 1.00 1.00 H new ATOM 0 HE ARG A 25 -0.396 -6.297 -1.902 1.00 1.00 H new ATOM 0 HH11 ARG A 25 1.917 -6.628 0.707 1.00 1.00 H new ATOM 0 HH12 ARG A 25 2.166 -8.350 0.401 1.00 1.00 H new ATOM 0 HH21 ARG A 25 -0.106 -8.419 -2.279 1.00 1.00 H new ATOM 0 HH22 ARG A 25 1.015 -9.369 -1.298 1.00 1.00 H new ATOM 50 N HIS A 26 -2.036 -1.693 -3.541 1.00 1.00 N ATOM 51 CA HIS A 26 -2.698 -1.123 -4.741 1.00 1.00 C ATOM 52 C HIS A 26 -1.727 -0.878 -5.906 1.00 1.00 C ATOM 53 O HIS A 26 -2.097 -0.953 -7.059 1.00 1.00 O ATOM 54 CB HIS A 26 -3.371 0.199 -4.382 1.00 1.00 C ATOM 55 CG HIS A 26 -4.411 0.422 -5.475 1.00 1.00 C ATOM 56 ND1 HIS A 26 -4.172 1.136 -6.532 1.00 1.00 N ATOM 57 CD2 HIS A 26 -5.682 -0.084 -5.516 1.00 1.00 C ATOM 58 CE1 HIS A 26 -5.308 1.034 -7.171 1.00 1.00 C ATOM 59 NE2 HIS A 26 -6.255 0.319 -6.617 1.00 1.00 N ATOM 0 H HIS A 26 -2.322 -1.293 -2.647 1.00 1.00 H new ATOM 0 HA HIS A 26 -3.430 -1.861 -5.069 1.00 1.00 H new ATOM 0 HB2 HIS A 26 -3.837 0.150 -3.398 1.00 1.00 H new ATOM 0 HB3 HIS A 26 -2.648 1.015 -4.352 1.00 1.00 H new ATOM 0 HD2 HIS A 26 -6.135 -0.712 -4.763 1.00 1.00 H new ATOM 0 HE1 HIS A 26 -5.460 1.522 -8.122 1.00 1.00 H new ATOM 0 HE2 HIS A 26 -7.197 0.127 -6.958 1.00 1.00 H new ATOM 67 N TYR A 27 -0.498 -0.596 -5.556 1.00 1.00 N ATOM 68 CA TYR A 27 0.546 -0.325 -6.586 1.00 1.00 C ATOM 69 C TYR A 27 1.631 -1.381 -6.748 1.00 1.00 C ATOM 70 O TYR A 27 2.123 -1.555 -7.838 1.00 1.00 O ATOM 71 CB TYR A 27 1.120 1.047 -6.196 1.00 1.00 C ATOM 72 CG TYR A 27 2.177 1.586 -7.164 1.00 1.00 C ATOM 73 CD1 TYR A 27 1.803 2.316 -8.271 1.00 1.00 C ATOM 74 CD2 TYR A 27 3.519 1.367 -6.925 1.00 1.00 C ATOM 75 CE1 TYR A 27 2.758 2.821 -9.126 1.00 1.00 C ATOM 76 CE2 TYR A 27 4.471 1.873 -7.780 1.00 1.00 C ATOM 77 CZ TYR A 27 4.096 2.604 -8.884 1.00 1.00 C ATOM 78 OH TYR A 27 5.055 3.114 -9.733 1.00 1.00 O ATOM 0 H TYR A 27 -0.172 -0.542 -4.591 1.00 1.00 H new ATOM 0 HA TYR A 27 0.090 -0.345 -7.576 1.00 1.00 H new ATOM 0 HB2 TYR A 27 0.302 1.765 -6.133 1.00 1.00 H new ATOM 0 HB3 TYR A 27 1.559 0.975 -5.201 1.00 1.00 H new ATOM 0 HD1 TYR A 27 0.756 2.493 -8.469 1.00 1.00 H new ATOM 0 HD2 TYR A 27 3.824 0.795 -6.061 1.00 1.00 H new ATOM 0 HE1 TYR A 27 2.455 3.391 -9.992 1.00 1.00 H new ATOM 0 HE2 TYR A 27 5.518 1.696 -7.584 1.00 1.00 H new ATOM 0 HH TYR A 27 5.945 2.865 -9.408 1.00 1.00 H new ATOM 88 N LEU A 28 1.985 -2.078 -5.712 1.00 1.00 N ATOM 89 CA LEU A 28 3.044 -3.121 -5.799 1.00 1.00 C ATOM 90 C LEU A 28 2.384 -4.433 -6.125 1.00 1.00 C ATOM 91 O LEU A 28 2.873 -5.276 -6.851 1.00 1.00 O ATOM 92 CB LEU A 28 3.725 -3.231 -4.460 1.00 1.00 C ATOM 93 CG LEU A 28 5.185 -3.720 -4.628 1.00 1.00 C ATOM 94 CD1 LEU A 28 6.068 -2.546 -5.101 1.00 1.00 C ATOM 95 CD2 LEU A 28 5.697 -4.241 -3.268 1.00 1.00 C ATOM 0 H LEU A 28 1.576 -1.968 -4.784 1.00 1.00 H new ATOM 0 HA LEU A 28 3.776 -2.865 -6.565 1.00 1.00 H new ATOM 0 HB2 LEU A 28 3.716 -2.262 -3.961 1.00 1.00 H new ATOM 0 HB3 LEU A 28 3.175 -3.923 -3.822 1.00 1.00 H new ATOM 0 HG LEU A 28 5.227 -4.520 -5.367 1.00 1.00 H new ATOM 0 HD11 LEU A 28 7.096 -2.889 -5.220 1.00 1.00 H new ATOM 0 HD12 LEU A 28 5.697 -2.173 -6.056 1.00 1.00 H new ATOM 0 HD13 LEU A 28 6.035 -1.745 -4.362 1.00 1.00 H new ATOM 0 HD21 LEU A 28 6.725 -4.588 -3.375 1.00 1.00 H new ATOM 0 HD22 LEU A 28 5.660 -3.437 -2.533 1.00 1.00 H new ATOM 0 HD23 LEU A 28 5.068 -5.066 -2.934 1.00 1.00 H new ATOM 107 N ASN A 29 1.226 -4.537 -5.554 1.00 1.00 N ATOM 108 CA ASN A 29 0.432 -5.774 -5.745 1.00 1.00 C ATOM 109 C ASN A 29 -0.224 -5.752 -7.103 1.00 1.00 C ATOM 110 O ASN A 29 -0.539 -6.776 -7.676 1.00 1.00 O ATOM 111 CB ASN A 29 -0.566 -5.810 -4.627 1.00 1.00 C ATOM 112 CG ASN A 29 -1.271 -7.130 -4.518 1.00 1.00 C ATOM 113 OD1 ASN A 29 -1.137 -7.834 -3.535 1.00 1.00 O ATOM 114 ND2 ASN A 29 -2.028 -7.477 -5.507 1.00 1.00 N ATOM 0 H ASN A 29 0.795 -3.824 -4.966 1.00 1.00 H new ATOM 0 HA ASN A 29 1.048 -6.673 -5.717 1.00 1.00 H new ATOM 0 HB2 ASN A 29 -0.059 -5.596 -3.686 1.00 1.00 H new ATOM 0 HB3 ASN A 29 -1.303 -5.021 -4.779 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -2.533 -8.363 -5.476 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -2.120 -6.865 -6.318 1.00 1.00 H new ATOM 121 N LEU A 30 -0.427 -4.567 -7.584 1.00 1.00 N ATOM 122 CA LEU A 30 -1.044 -4.416 -8.914 1.00 1.00 C ATOM 123 C LEU A 30 0.137 -4.490 -9.891 1.00 1.00 C ATOM 124 O LEU A 30 -0.018 -4.865 -11.035 1.00 1.00 O ATOM 125 CB LEU A 30 -1.709 -3.082 -8.903 1.00 1.00 C ATOM 126 CG LEU A 30 -2.414 -2.745 -10.254 1.00 1.00 C ATOM 127 CD1 LEU A 30 -3.679 -1.923 -9.942 1.00 1.00 C ATOM 128 CD2 LEU A 30 -1.473 -1.897 -11.161 1.00 1.00 C ATOM 0 H LEU A 30 -0.191 -3.695 -7.110 1.00 1.00 H new ATOM 0 HA LEU A 30 -1.789 -5.163 -9.188 1.00 1.00 H new ATOM 0 HB2 LEU A 30 -2.444 -3.054 -8.098 1.00 1.00 H new ATOM 0 HB3 LEU A 30 -0.968 -2.314 -8.684 1.00 1.00 H new ATOM 0 HG LEU A 30 -2.665 -3.669 -10.775 1.00 1.00 H new ATOM 0 HD11 LEU A 30 -4.190 -1.675 -10.872 1.00 1.00 H new ATOM 0 HD12 LEU A 30 -4.345 -2.507 -9.307 1.00 1.00 H new ATOM 0 HD13 LEU A 30 -3.398 -1.005 -9.426 1.00 1.00 H new ATOM 0 HD21 LEU A 30 -1.979 -1.670 -12.099 1.00 1.00 H new ATOM 0 HD22 LEU A 30 -1.218 -0.967 -10.652 1.00 1.00 H new ATOM 0 HD23 LEU A 30 -0.562 -2.459 -11.367 1.00 1.00 H new ATOM 140 N LEU A 31 1.305 -4.154 -9.399 1.00 1.00 N ATOM 141 CA LEU A 31 2.515 -4.188 -10.278 1.00 1.00 C ATOM 142 C LEU A 31 2.771 -5.622 -10.665 1.00 1.00 C ATOM 143 O LEU A 31 3.131 -5.909 -11.787 1.00 1.00 O ATOM 144 CB LEU A 31 3.731 -3.602 -9.511 1.00 1.00 C ATOM 145 CG LEU A 31 4.447 -2.497 -10.350 1.00 1.00 C ATOM 146 CD1 LEU A 31 4.810 -3.016 -11.766 1.00 1.00 C ATOM 147 CD2 LEU A 31 3.538 -1.246 -10.469 1.00 1.00 C ATOM 0 H LEU A 31 1.472 -3.861 -8.437 1.00 1.00 H new ATOM 0 HA LEU A 31 2.358 -3.589 -11.175 1.00 1.00 H new ATOM 0 HB2 LEU A 31 3.398 -3.183 -8.561 1.00 1.00 H new ATOM 0 HB3 LEU A 31 4.436 -4.400 -9.278 1.00 1.00 H new ATOM 0 HG LEU A 31 5.370 -2.229 -9.835 1.00 1.00 H new ATOM 0 HD11 LEU A 31 5.307 -2.225 -12.327 1.00 1.00 H new ATOM 0 HD12 LEU A 31 5.477 -3.874 -11.679 1.00 1.00 H new ATOM 0 HD13 LEU A 31 3.901 -3.315 -12.288 1.00 1.00 H new ATOM 0 HD21 LEU A 31 4.047 -0.481 -11.056 1.00 1.00 H new ATOM 0 HD22 LEU A 31 2.605 -1.520 -10.961 1.00 1.00 H new ATOM 0 HD23 LEU A 31 3.323 -0.856 -9.474 1.00 1.00 H new ATOM 159 N THR A 32 2.573 -6.510 -9.740 1.00 1.00 N ATOM 160 CA THR A 32 2.810 -7.936 -10.098 1.00 1.00 C ATOM 161 C THR A 32 1.634 -8.384 -10.989 1.00 1.00 C ATOM 162 O THR A 32 1.791 -9.202 -11.873 1.00 1.00 O ATOM 163 CB THR A 32 2.910 -8.732 -8.773 1.00 1.00 C ATOM 164 OG1 THR A 32 3.548 -9.954 -9.116 1.00 1.00 O ATOM 165 CG2 THR A 32 1.563 -9.176 -8.177 1.00 1.00 C ATOM 0 H THR A 32 2.269 -6.326 -8.784 1.00 1.00 H new ATOM 0 HA THR A 32 3.732 -8.101 -10.655 1.00 1.00 H new ATOM 0 HB THR A 32 3.410 -8.086 -8.051 1.00 1.00 H new ATOM 0 HG1 THR A 32 4.349 -9.767 -9.649 1.00 1.00 H new ATOM 0 HG21 THR A 32 1.738 -9.725 -7.252 1.00 1.00 H new ATOM 0 HG22 THR A 32 0.951 -8.299 -7.968 1.00 1.00 H new ATOM 0 HG23 THR A 32 1.045 -9.819 -8.888 1.00 1.00 H new ATOM 173 N ARG A 33 0.477 -7.813 -10.759 1.00 1.00 N ATOM 174 CA ARG A 33 -0.708 -8.201 -11.575 1.00 1.00 C ATOM 175 C ARG A 33 -0.621 -7.583 -12.969 1.00 1.00 C ATOM 176 O ARG A 33 -1.257 -8.087 -13.874 1.00 1.00 O ATOM 177 CB ARG A 33 -2.008 -7.717 -10.873 1.00 1.00 C ATOM 178 CG ARG A 33 -2.441 -8.715 -9.755 1.00 1.00 C ATOM 179 CD ARG A 33 -3.755 -9.415 -10.159 1.00 1.00 C ATOM 180 NE ARG A 33 -4.865 -8.485 -9.774 1.00 1.00 N ATOM 181 CZ ARG A 33 -6.025 -8.876 -9.296 1.00 1.00 C ATOM 182 NH1 ARG A 33 -6.278 -10.146 -9.156 1.00 1.00 N ATOM 183 NH2 ARG A 33 -6.901 -7.965 -8.978 1.00 1.00 N ATOM 0 H ARG A 33 0.306 -7.102 -10.048 1.00 1.00 H new ATOM 0 HA ARG A 33 -0.726 -9.287 -11.671 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -1.847 -6.729 -10.442 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -2.807 -7.618 -11.607 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -1.658 -9.456 -9.593 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -2.576 -8.184 -8.813 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -3.773 -9.619 -11.230 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -3.857 -10.373 -9.650 1.00 1.00 H new ATOM 0 HE ARG A 33 -4.710 -7.484 -9.890 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -5.576 -10.838 -9.417 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -7.179 -10.449 -8.785 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -6.678 -6.977 -9.102 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -7.810 -8.240 -8.605 1.00 1.00 H new ATOM 197 N GLN A 34 0.139 -6.524 -13.119 1.00 1.00 N ATOM 198 CA GLN A 34 0.271 -5.880 -14.460 1.00 1.00 C ATOM 199 C GLN A 34 1.584 -6.289 -15.134 1.00 1.00 C ATOM 200 O GLN A 34 1.656 -6.348 -16.345 1.00 1.00 O ATOM 201 CB GLN A 34 0.217 -4.337 -14.270 1.00 1.00 C ATOM 202 CG GLN A 34 1.602 -3.706 -13.859 1.00 1.00 C ATOM 203 CD GLN A 34 2.400 -3.207 -15.084 1.00 1.00 C ATOM 204 OE1 GLN A 34 3.317 -2.408 -15.010 1.00 1.00 O ATOM 205 NE2 GLN A 34 2.101 -3.651 -16.267 1.00 1.00 N ATOM 0 H GLN A 34 0.672 -6.080 -12.371 1.00 1.00 H new ATOM 0 HA GLN A 34 -0.545 -6.206 -15.105 1.00 1.00 H new ATOM 0 HB2 GLN A 34 -0.122 -3.876 -15.198 1.00 1.00 H new ATOM 0 HB3 GLN A 34 -0.523 -4.098 -13.506 1.00 1.00 H new ATOM 0 HG2 GLN A 34 1.432 -2.875 -13.174 1.00 1.00 H new ATOM 0 HG3 GLN A 34 2.192 -4.447 -13.320 1.00 1.00 H new ATOM 0 HE21 GLN A 34 1.341 -4.322 -16.383 1.00 1.00 H new ATOM 0 HE22 GLN A 34 2.626 -3.329 -17.080 1.00 1.00 H new ATOM 214 N ARG A 35 2.581 -6.546 -14.330 1.00 1.00 N ATOM 215 CA ARG A 35 3.904 -6.948 -14.878 1.00 1.00 C ATOM 216 C ARG A 35 4.167 -8.453 -14.820 1.00 1.00 C ATOM 217 O ARG A 35 4.725 -8.974 -15.766 1.00 1.00 O ATOM 218 CB ARG A 35 4.958 -6.135 -14.087 1.00 1.00 C ATOM 219 CG ARG A 35 6.109 -5.655 -15.006 1.00 1.00 C ATOM 220 CD ARG A 35 5.553 -4.632 -16.032 1.00 1.00 C ATOM 221 NE ARG A 35 6.701 -3.872 -16.631 1.00 1.00 N ATOM 222 CZ ARG A 35 6.788 -2.562 -16.651 1.00 1.00 C ATOM 223 NH1 ARG A 35 5.856 -1.807 -16.125 1.00 1.00 N ATOM 224 NH2 ARG A 35 7.841 -2.044 -17.222 1.00 1.00 N ATOM 0 H ARG A 35 2.533 -6.494 -13.312 1.00 1.00 H new ATOM 0 HA ARG A 35 3.947 -6.728 -15.945 1.00 1.00 H new ATOM 0 HB2 ARG A 35 4.480 -5.274 -13.620 1.00 1.00 H new ATOM 0 HB3 ARG A 35 5.364 -6.749 -13.283 1.00 1.00 H new ATOM 0 HG2 ARG A 35 6.899 -5.197 -14.410 1.00 1.00 H new ATOM 0 HG3 ARG A 35 6.553 -6.504 -15.526 1.00 1.00 H new ATOM 0 HD2 ARG A 35 4.994 -5.147 -16.813 1.00 1.00 H new ATOM 0 HD3 ARG A 35 4.861 -3.946 -15.543 1.00 1.00 H new ATOM 0 HE ARG A 35 7.462 -4.407 -17.049 1.00 1.00 H new ATOM 0 HH11 ARG A 35 5.040 -2.235 -15.687 1.00 1.00 H new ATOM 0 HH12 ARG A 35 5.946 -0.791 -16.153 1.00 1.00 H new ATOM 0 HH21 ARG A 35 8.552 -2.652 -17.628 1.00 1.00 H new ATOM 0 HH22 ARG A 35 7.953 -1.031 -17.262 1.00 1.00 H new ATOM 238 N TYR A 36 3.792 -9.137 -13.768 1.00 1.00 N ATOM 239 CA TYR A 36 4.052 -10.600 -13.739 1.00 1.00 C ATOM 240 C TYR A 36 2.868 -11.267 -14.444 1.00 1.00 C ATOM 241 O TYR A 36 2.805 -12.465 -14.614 1.00 1.00 O ATOM 242 CB TYR A 36 4.141 -11.050 -12.283 1.00 1.00 C ATOM 243 CG TYR A 36 5.609 -11.154 -11.907 1.00 1.00 C ATOM 244 CD1 TYR A 36 6.329 -12.287 -12.203 1.00 1.00 C ATOM 245 CD2 TYR A 36 6.228 -10.101 -11.272 1.00 1.00 C ATOM 246 CE1 TYR A 36 7.658 -12.365 -11.867 1.00 1.00 C ATOM 247 CE2 TYR A 36 7.555 -10.176 -10.934 1.00 1.00 C ATOM 248 CZ TYR A 36 8.285 -11.311 -11.228 1.00 1.00 C ATOM 249 OH TYR A 36 9.619 -11.384 -10.885 1.00 1.00 O ATOM 0 H TYR A 36 3.327 -8.752 -12.946 1.00 1.00 H new ATOM 0 HA TYR A 36 4.985 -10.866 -14.236 1.00 1.00 H new ATOM 0 HB2 TYR A 36 3.632 -10.338 -11.633 1.00 1.00 H new ATOM 0 HB3 TYR A 36 3.646 -12.012 -12.152 1.00 1.00 H new ATOM 0 HD1 TYR A 36 5.849 -13.117 -12.700 1.00 1.00 H new ATOM 0 HD2 TYR A 36 5.665 -9.210 -11.038 1.00 1.00 H new ATOM 0 HE1 TYR A 36 8.219 -13.257 -12.104 1.00 1.00 H new ATOM 0 HE2 TYR A 36 8.031 -9.344 -10.436 1.00 1.00 H new ATOM 0 HH TYR A 36 9.890 -10.551 -10.445 1.00 1.00 H new HETATM 259 N NH2 A 37 1.907 -10.508 -14.881 1.00 1.00 N TER 262 NH2 A 37