USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=4 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= -0.0332 K(o=-0.033,f=-0.54) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN :FLIP amide:sc= -1.01 F(o=-2.5!,f=-1) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.0868 USER MOD Single : A 34 GLN : amide:sc= 0.299 K(o=0.3,f=-14!) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 23 -1.187 0.571 -0.453 1.00 1.00 C HETATM 2 O ACE A 23 -1.617 0.582 -1.588 1.00 1.00 O HETATM 3 CH3 ACE A 23 -2.124 0.745 0.736 1.00 1.00 C HETATM 0 H1 ACE A 23 -2.066 -0.135 1.377 1.00 1.00 H new HETATM 0 H2 ACE A 23 -1.831 1.628 1.304 1.00 1.00 H new HETATM 0 H3 ACE A 23 -3.146 0.867 0.379 1.00 1.00 H new ATOM 7 N LEU A 24 0.083 0.390 -0.196 1.00 1.00 N ATOM 8 CA LEU A 24 1.070 0.216 -1.308 1.00 1.00 C ATOM 9 C LEU A 24 0.813 -1.022 -2.148 1.00 1.00 C ATOM 10 O LEU A 24 1.362 -1.221 -3.216 1.00 1.00 O ATOM 11 CB LEU A 24 2.471 0.178 -0.662 1.00 1.00 C ATOM 12 CG LEU A 24 3.604 0.157 -1.720 1.00 1.00 C ATOM 13 CD1 LEU A 24 3.637 1.501 -2.487 1.00 1.00 C ATOM 14 CD2 LEU A 24 4.938 -0.029 -0.982 1.00 1.00 C ATOM 0 H LEU A 24 0.483 0.355 0.742 1.00 1.00 H new ATOM 0 HA LEU A 24 0.979 1.048 -2.007 1.00 1.00 H new ATOM 0 HB2 LEU A 24 2.595 1.048 -0.017 1.00 1.00 H new ATOM 0 HB3 LEU A 24 2.553 -0.704 -0.027 1.00 1.00 H new ATOM 0 HG LEU A 24 3.435 -0.652 -2.430 1.00 1.00 H new ATOM 0 HD11 LEU A 24 4.436 1.477 -3.228 1.00 1.00 H new ATOM 0 HD12 LEU A 24 2.682 1.658 -2.988 1.00 1.00 H new ATOM 0 HD13 LEU A 24 3.817 2.316 -1.786 1.00 1.00 H new ATOM 0 HD21 LEU A 24 5.754 -0.047 -1.704 1.00 1.00 H new ATOM 0 HD22 LEU A 24 5.087 0.797 -0.287 1.00 1.00 H new ATOM 0 HD23 LEU A 24 4.921 -0.969 -0.430 1.00 1.00 H new ATOM 26 N ARG A 25 -0.065 -1.828 -1.643 1.00 1.00 N ATOM 27 CA ARG A 25 -0.400 -3.082 -2.368 1.00 1.00 C ATOM 28 C ARG A 25 -1.088 -2.628 -3.629 1.00 1.00 C ATOM 29 O ARG A 25 -0.986 -3.271 -4.654 1.00 1.00 O ATOM 30 CB ARG A 25 -1.334 -3.966 -1.487 1.00 1.00 C ATOM 31 CG ARG A 25 -0.557 -5.224 -1.084 1.00 1.00 C ATOM 32 CD ARG A 25 0.604 -4.804 -0.172 1.00 1.00 C ATOM 33 NE ARG A 25 0.300 -5.368 1.184 1.00 1.00 N ATOM 34 CZ ARG A 25 1.184 -6.001 1.919 1.00 1.00 C ATOM 35 NH1 ARG A 25 2.407 -6.137 1.485 1.00 1.00 N ATOM 36 NH2 ARG A 25 0.806 -6.470 3.070 1.00 1.00 N ATOM 0 H ARG A 25 -0.565 -1.679 -0.766 1.00 1.00 H new ATOM 0 HA ARG A 25 0.475 -3.691 -2.595 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -1.654 -3.417 -0.602 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -2.235 -4.235 -2.039 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -1.212 -5.925 -0.566 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -0.178 -5.736 -1.969 1.00 1.00 H new ATOM 0 HD2 ARG A 25 1.552 -5.187 -0.549 1.00 1.00 H new ATOM 0 HD3 ARG A 25 0.693 -3.718 -0.131 1.00 1.00 H new ATOM 0 HE ARG A 25 -0.643 -5.254 1.554 1.00 1.00 H new ATOM 0 HH11 ARG A 25 2.672 -5.752 0.578 1.00 1.00 H new ATOM 0 HH12 ARG A 25 3.098 -6.628 2.052 1.00 1.00 H new ATOM 0 HH21 ARG A 25 -0.157 -6.342 3.382 1.00 1.00 H new ATOM 0 HH22 ARG A 25 1.472 -6.966 3.662 1.00 1.00 H new ATOM 50 N HIS A 26 -1.756 -1.513 -3.537 1.00 1.00 N ATOM 51 CA HIS A 26 -2.452 -1.018 -4.744 1.00 1.00 C ATOM 52 C HIS A 26 -1.451 -0.773 -5.889 1.00 1.00 C ATOM 53 O HIS A 26 -1.816 -0.677 -7.039 1.00 1.00 O ATOM 54 CB HIS A 26 -3.173 0.285 -4.419 1.00 1.00 C ATOM 55 CG HIS A 26 -4.212 0.460 -5.525 1.00 1.00 C ATOM 56 ND1 HIS A 26 -3.995 1.173 -6.588 1.00 1.00 N ATOM 57 CD2 HIS A 26 -5.466 -0.090 -5.565 1.00 1.00 C ATOM 58 CE1 HIS A 26 -5.125 1.027 -7.228 1.00 1.00 C ATOM 59 NE2 HIS A 26 -6.049 0.283 -6.671 1.00 1.00 N ATOM 0 H HIS A 26 -1.847 -0.939 -2.699 1.00 1.00 H new ATOM 0 HA HIS A 26 -3.171 -1.773 -5.062 1.00 1.00 H new ATOM 0 HB2 HIS A 26 -3.647 0.238 -3.439 1.00 1.00 H new ATOM 0 HB3 HIS A 26 -2.478 1.124 -4.397 1.00 1.00 H new ATOM 0 HD2 HIS A 26 -5.900 -0.726 -4.808 1.00 1.00 H new ATOM 0 HE1 HIS A 26 -5.292 1.503 -8.183 1.00 1.00 H new ATOM 0 HE2 HIS A 26 -6.982 0.055 -7.013 1.00 1.00 H new ATOM 67 N TYR A 27 -0.198 -0.682 -5.532 1.00 1.00 N ATOM 68 CA TYR A 27 0.886 -0.442 -6.536 1.00 1.00 C ATOM 69 C TYR A 27 1.933 -1.558 -6.567 1.00 1.00 C ATOM 70 O TYR A 27 2.679 -1.692 -7.514 1.00 1.00 O ATOM 71 CB TYR A 27 1.468 0.915 -6.151 1.00 1.00 C ATOM 72 CG TYR A 27 2.754 1.293 -6.892 1.00 1.00 C ATOM 73 CD1 TYR A 27 2.697 1.902 -8.130 1.00 1.00 C ATOM 74 CD2 TYR A 27 3.987 1.039 -6.320 1.00 1.00 C ATOM 75 CE1 TYR A 27 3.857 2.253 -8.786 1.00 1.00 C ATOM 76 CE2 TYR A 27 5.144 1.393 -6.979 1.00 1.00 C ATOM 77 CZ TYR A 27 5.082 2.001 -8.210 1.00 1.00 C ATOM 78 OH TYR A 27 6.244 2.352 -8.857 1.00 1.00 O ATOM 0 H TYR A 27 0.129 -0.765 -4.569 1.00 1.00 H new ATOM 0 HA TYR A 27 0.501 -0.442 -7.556 1.00 1.00 H new ATOM 0 HB2 TYR A 27 0.718 1.683 -6.338 1.00 1.00 H new ATOM 0 HB3 TYR A 27 1.668 0.919 -5.079 1.00 1.00 H new ATOM 0 HD1 TYR A 27 1.739 2.104 -8.586 1.00 1.00 H new ATOM 0 HD2 TYR A 27 4.043 0.561 -5.353 1.00 1.00 H new ATOM 0 HE1 TYR A 27 3.805 2.727 -9.755 1.00 1.00 H new ATOM 0 HE2 TYR A 27 6.104 1.192 -6.526 1.00 1.00 H new ATOM 0 HH TYR A 27 7.014 2.101 -8.305 1.00 1.00 H new ATOM 88 N LEU A 28 1.960 -2.350 -5.535 1.00 1.00 N ATOM 89 CA LEU A 28 2.931 -3.472 -5.437 1.00 1.00 C ATOM 90 C LEU A 28 2.238 -4.668 -6.053 1.00 1.00 C ATOM 91 O LEU A 28 2.797 -5.465 -6.781 1.00 1.00 O ATOM 92 CB LEU A 28 3.221 -3.730 -3.967 1.00 1.00 C ATOM 93 CG LEU A 28 4.656 -4.308 -3.773 1.00 1.00 C ATOM 94 CD1 LEU A 28 5.598 -3.195 -3.278 1.00 1.00 C ATOM 95 CD2 LEU A 28 4.629 -5.445 -2.726 1.00 1.00 C ATOM 0 H LEU A 28 1.333 -2.264 -4.735 1.00 1.00 H new ATOM 0 HA LEU A 28 3.873 -3.262 -5.943 1.00 1.00 H new ATOM 0 HB2 LEU A 28 3.120 -2.802 -3.404 1.00 1.00 H new ATOM 0 HB3 LEU A 28 2.487 -4.428 -3.565 1.00 1.00 H new ATOM 0 HG LEU A 28 5.012 -4.698 -4.727 1.00 1.00 H new ATOM 0 HD11 LEU A 28 6.601 -3.600 -3.143 1.00 1.00 H new ATOM 0 HD12 LEU A 28 5.628 -2.390 -4.013 1.00 1.00 H new ATOM 0 HD13 LEU A 28 5.233 -2.805 -2.328 1.00 1.00 H new ATOM 0 HD21 LEU A 28 5.635 -5.844 -2.596 1.00 1.00 H new ATOM 0 HD22 LEU A 28 4.267 -5.055 -1.775 1.00 1.00 H new ATOM 0 HD23 LEU A 28 3.965 -6.239 -3.068 1.00 1.00 H new ATOM 107 N ASN A 29 0.979 -4.731 -5.734 1.00 1.00 N ATOM 108 CA ASN A 29 0.153 -5.838 -6.238 1.00 1.00 C ATOM 109 C ASN A 29 -0.410 -5.505 -7.601 1.00 1.00 C ATOM 110 O ASN A 29 -0.409 -6.348 -8.473 1.00 1.00 O ATOM 111 CB ASN A 29 -0.942 -6.077 -5.236 1.00 1.00 C ATOM 112 CG ASN A 29 -1.630 -7.380 -5.606 1.00 1.00 C ATOM 113 OD1 ASN A 29 -2.585 -7.324 -6.475 1.00 1.00 O flip ATOM 114 ND2 ASN A 29 -1.316 -8.446 -5.124 1.00 1.00 N flip ATOM 0 H ASN A 29 0.492 -4.057 -5.143 1.00 1.00 H new ATOM 0 HA ASN A 29 0.751 -6.741 -6.358 1.00 1.00 H new ATOM 0 HB2 ASN A 29 -0.532 -6.134 -4.228 1.00 1.00 H new ATOM 0 HB3 ASN A 29 -1.655 -5.252 -5.244 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -0.563 -8.493 -4.438 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -1.805 -9.296 -5.404 1.00 1.00 H new ATOM 121 N LEU A 30 -0.864 -4.294 -7.792 1.00 1.00 N ATOM 122 CA LEU A 30 -1.433 -3.935 -9.130 1.00 1.00 C ATOM 123 C LEU A 30 -0.337 -4.095 -10.168 1.00 1.00 C ATOM 124 O LEU A 30 -0.584 -4.301 -11.338 1.00 1.00 O ATOM 125 CB LEU A 30 -1.894 -2.500 -9.066 1.00 1.00 C ATOM 126 CG LEU A 30 -2.439 -1.951 -10.424 1.00 1.00 C ATOM 127 CD1 LEU A 30 -3.469 -0.836 -10.120 1.00 1.00 C ATOM 128 CD2 LEU A 30 -1.271 -1.319 -11.249 1.00 1.00 C ATOM 0 H LEU A 30 -0.867 -3.549 -7.096 1.00 1.00 H new ATOM 0 HA LEU A 30 -2.274 -4.575 -9.396 1.00 1.00 H new ATOM 0 HB2 LEU A 30 -2.674 -2.412 -8.310 1.00 1.00 H new ATOM 0 HB3 LEU A 30 -1.062 -1.875 -8.740 1.00 1.00 H new ATOM 0 HG LEU A 30 -2.892 -2.765 -10.990 1.00 1.00 H new ATOM 0 HD11 LEU A 30 -3.862 -0.439 -11.056 1.00 1.00 H new ATOM 0 HD12 LEU A 30 -4.287 -1.248 -9.529 1.00 1.00 H new ATOM 0 HD13 LEU A 30 -2.984 -0.035 -9.561 1.00 1.00 H new ATOM 0 HD21 LEU A 30 -1.658 -0.938 -12.194 1.00 1.00 H new ATOM 0 HD22 LEU A 30 -0.827 -0.500 -10.683 1.00 1.00 H new ATOM 0 HD23 LEU A 30 -0.513 -2.077 -11.446 1.00 1.00 H new ATOM 140 N LEU A 31 0.862 -4.019 -9.673 1.00 1.00 N ATOM 141 CA LEU A 31 2.032 -4.141 -10.563 1.00 1.00 C ATOM 142 C LEU A 31 2.382 -5.569 -10.745 1.00 1.00 C ATOM 143 O LEU A 31 2.512 -5.946 -11.883 1.00 1.00 O ATOM 144 CB LEU A 31 3.186 -3.367 -9.938 1.00 1.00 C ATOM 145 CG LEU A 31 4.350 -3.248 -10.945 1.00 1.00 C ATOM 146 CD1 LEU A 31 4.657 -1.759 -11.151 1.00 1.00 C ATOM 147 CD2 LEU A 31 5.586 -3.982 -10.385 1.00 1.00 C ATOM 0 H LEU A 31 1.078 -3.877 -8.686 1.00 1.00 H new ATOM 0 HA LEU A 31 1.810 -3.729 -11.547 1.00 1.00 H new ATOM 0 HB2 LEU A 31 2.849 -2.374 -9.640 1.00 1.00 H new ATOM 0 HB3 LEU A 31 3.526 -3.873 -9.034 1.00 1.00 H new ATOM 0 HG LEU A 31 4.082 -3.701 -11.900 1.00 1.00 H new ATOM 0 HD11 LEU A 31 5.478 -1.651 -11.860 1.00 1.00 H new ATOM 0 HD12 LEU A 31 3.772 -1.256 -11.541 1.00 1.00 H new ATOM 0 HD13 LEU A 31 4.939 -1.311 -10.198 1.00 1.00 H new ATOM 0 HD21 LEU A 31 6.410 -3.900 -11.094 1.00 1.00 H new ATOM 0 HD22 LEU A 31 5.877 -3.532 -9.436 1.00 1.00 H new ATOM 0 HD23 LEU A 31 5.345 -5.034 -10.229 1.00 1.00 H new ATOM 159 N THR A 32 2.526 -6.358 -9.725 1.00 1.00 N ATOM 160 CA THR A 32 2.880 -7.774 -10.048 1.00 1.00 C ATOM 161 C THR A 32 1.777 -8.353 -10.944 1.00 1.00 C ATOM 162 O THR A 32 2.013 -9.137 -11.841 1.00 1.00 O ATOM 163 CB THR A 32 3.014 -8.537 -8.727 1.00 1.00 C ATOM 164 OG1 THR A 32 3.647 -9.750 -9.103 1.00 1.00 O ATOM 165 CG2 THR A 32 1.682 -8.954 -8.068 1.00 1.00 C ATOM 0 H THR A 32 2.424 -6.114 -8.740 1.00 1.00 H new ATOM 0 HA THR A 32 3.825 -7.852 -10.586 1.00 1.00 H new ATOM 0 HB THR A 32 3.529 -7.897 -8.011 1.00 1.00 H new ATOM 0 HG1 THR A 32 3.777 -10.311 -8.310 1.00 1.00 H new ATOM 0 HG21 THR A 32 1.887 -9.487 -7.140 1.00 1.00 H new ATOM 0 HG22 THR A 32 1.089 -8.065 -7.853 1.00 1.00 H new ATOM 0 HG23 THR A 32 1.129 -9.604 -8.746 1.00 1.00 H new ATOM 173 N ARG A 33 0.589 -7.892 -10.665 1.00 1.00 N ATOM 174 CA ARG A 33 -0.608 -8.342 -11.418 1.00 1.00 C ATOM 175 C ARG A 33 -0.547 -7.945 -12.872 1.00 1.00 C ATOM 176 O ARG A 33 -1.107 -8.612 -13.716 1.00 1.00 O ATOM 177 CB ARG A 33 -1.833 -7.721 -10.777 1.00 1.00 C ATOM 178 CG ARG A 33 -2.063 -8.369 -9.403 1.00 1.00 C ATOM 179 CD ARG A 33 -3.137 -9.429 -9.475 1.00 1.00 C ATOM 180 NE ARG A 33 -4.355 -8.745 -8.945 1.00 1.00 N ATOM 181 CZ ARG A 33 -5.076 -9.192 -7.945 1.00 1.00 C ATOM 182 NH1 ARG A 33 -4.744 -10.306 -7.357 1.00 1.00 N ATOM 183 NH2 ARG A 33 -6.111 -8.495 -7.567 1.00 1.00 N ATOM 0 H ARG A 33 0.397 -7.209 -9.932 1.00 1.00 H new ATOM 0 HA ARG A 33 -0.651 -9.430 -11.381 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -1.696 -6.645 -10.667 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -2.706 -7.868 -11.413 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -1.133 -8.812 -9.046 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -2.350 -7.605 -8.680 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -3.287 -9.776 -10.497 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -2.877 -10.302 -8.876 1.00 1.00 H new ATOM 0 HE ARG A 33 -4.644 -7.874 -9.390 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -3.926 -10.826 -7.675 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -5.302 -10.658 -6.579 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -6.343 -7.625 -8.046 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -6.689 -8.820 -6.792 1.00 1.00 H new ATOM 197 N GLN A 34 0.127 -6.864 -13.125 1.00 1.00 N ATOM 198 CA GLN A 34 0.237 -6.391 -14.535 1.00 1.00 C ATOM 199 C GLN A 34 1.667 -6.455 -15.106 1.00 1.00 C ATOM 200 O GLN A 34 1.897 -6.220 -16.277 1.00 1.00 O ATOM 201 CB GLN A 34 -0.380 -4.981 -14.491 1.00 1.00 C ATOM 202 CG GLN A 34 0.632 -3.840 -14.250 1.00 1.00 C ATOM 203 CD GLN A 34 0.692 -2.990 -15.513 1.00 1.00 C ATOM 204 OE1 GLN A 34 1.754 -2.612 -15.963 1.00 1.00 O ATOM 205 NE2 GLN A 34 -0.407 -2.660 -16.124 1.00 1.00 N ATOM 0 H GLN A 34 0.603 -6.290 -12.429 1.00 1.00 H new ATOM 0 HA GLN A 34 -0.290 -7.038 -15.236 1.00 1.00 H new ATOM 0 HB2 GLN A 34 -0.897 -4.796 -15.432 1.00 1.00 H new ATOM 0 HB3 GLN A 34 -1.132 -4.953 -13.703 1.00 1.00 H new ATOM 0 HG2 GLN A 34 0.327 -3.234 -13.397 1.00 1.00 H new ATOM 0 HG3 GLN A 34 1.616 -4.246 -14.017 1.00 1.00 H new ATOM 0 HE21 GLN A 34 -1.307 -2.970 -15.758 1.00 1.00 H new ATOM 0 HE22 GLN A 34 -0.369 -2.091 -16.970 1.00 1.00 H new ATOM 214 N ARG A 35 2.586 -6.763 -14.234 1.00 1.00 N ATOM 215 CA ARG A 35 4.032 -6.884 -14.600 1.00 1.00 C ATOM 216 C ARG A 35 4.374 -8.357 -14.754 1.00 1.00 C ATOM 217 O ARG A 35 4.949 -8.735 -15.754 1.00 1.00 O ATOM 218 CB ARG A 35 4.908 -6.251 -13.490 1.00 1.00 C ATOM 219 CG ARG A 35 6.354 -5.994 -14.001 1.00 1.00 C ATOM 220 CD ARG A 35 6.463 -4.582 -14.610 1.00 1.00 C ATOM 221 NE ARG A 35 5.613 -4.529 -15.854 1.00 1.00 N ATOM 222 CZ ARG A 35 4.467 -3.894 -15.899 1.00 1.00 C ATOM 223 NH1 ARG A 35 4.014 -3.289 -14.841 1.00 1.00 N ATOM 224 NH2 ARG A 35 3.800 -3.889 -17.017 1.00 1.00 N ATOM 0 H ARG A 35 2.391 -6.942 -13.249 1.00 1.00 H new ATOM 0 HA ARG A 35 4.224 -6.361 -15.537 1.00 1.00 H new ATOM 0 HB2 ARG A 35 4.462 -5.312 -13.161 1.00 1.00 H new ATOM 0 HB3 ARG A 35 4.937 -6.911 -12.623 1.00 1.00 H new ATOM 0 HG2 ARG A 35 7.062 -6.098 -13.178 1.00 1.00 H new ATOM 0 HG3 ARG A 35 6.621 -6.741 -14.748 1.00 1.00 H new ATOM 0 HD2 ARG A 35 6.130 -3.833 -13.892 1.00 1.00 H new ATOM 0 HD3 ARG A 35 7.501 -4.353 -14.851 1.00 1.00 H new ATOM 0 HE ARG A 35 5.942 -5.006 -16.693 1.00 1.00 H new ATOM 0 HH11 ARG A 35 4.551 -3.308 -13.974 1.00 1.00 H new ATOM 0 HH12 ARG A 35 3.122 -2.796 -14.878 1.00 1.00 H new ATOM 0 HH21 ARG A 35 4.171 -4.373 -17.835 1.00 1.00 H new ATOM 0 HH22 ARG A 35 2.906 -3.401 -17.075 1.00 1.00 H new ATOM 238 N TYR A 36 4.025 -9.158 -13.776 1.00 1.00 N ATOM 239 CA TYR A 36 4.333 -10.603 -13.895 1.00 1.00 C ATOM 240 C TYR A 36 3.229 -11.161 -14.799 1.00 1.00 C ATOM 241 O TYR A 36 3.285 -12.269 -15.285 1.00 1.00 O ATOM 242 CB TYR A 36 4.282 -11.229 -12.498 1.00 1.00 C ATOM 243 CG TYR A 36 5.701 -11.346 -11.937 1.00 1.00 C ATOM 244 CD1 TYR A 36 6.578 -12.287 -12.436 1.00 1.00 C ATOM 245 CD2 TYR A 36 6.125 -10.506 -10.927 1.00 1.00 C ATOM 246 CE1 TYR A 36 7.854 -12.381 -11.929 1.00 1.00 C ATOM 247 CE2 TYR A 36 7.401 -10.601 -10.421 1.00 1.00 C ATOM 248 CZ TYR A 36 8.277 -11.541 -10.920 1.00 1.00 C ATOM 249 OH TYR A 36 9.558 -11.636 -10.420 1.00 1.00 O ATOM 0 H TYR A 36 3.550 -8.874 -12.919 1.00 1.00 H new ATOM 0 HA TYR A 36 5.320 -10.810 -14.308 1.00 1.00 H new ATOM 0 HB2 TYR A 36 3.668 -10.618 -11.837 1.00 1.00 H new ATOM 0 HB3 TYR A 36 3.817 -12.213 -12.546 1.00 1.00 H new ATOM 0 HD1 TYR A 36 6.262 -12.952 -13.227 1.00 1.00 H new ATOM 0 HD2 TYR A 36 5.447 -9.765 -10.529 1.00 1.00 H new ATOM 0 HE1 TYR A 36 8.532 -13.122 -12.326 1.00 1.00 H new ATOM 0 HE2 TYR A 36 7.717 -9.937 -9.630 1.00 1.00 H new ATOM 0 HH TYR A 36 9.685 -10.967 -9.715 1.00 1.00 H new HETATM 259 N NH2 A 37 2.205 -10.399 -15.054 1.00 1.00 N TER 262 NH2 A 37