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=-0.024) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.489 X(o=-0.49,f=-0.033) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -0.867 K(o=-0.87,f=-4.3!) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 23 -0.995 0.534 -0.705 1.00 1.00 C HETATM 2 O ACE A 23 -1.307 0.475 -1.875 1.00 1.00 O HETATM 3 CH3 ACE A 23 -2.043 0.834 0.357 1.00 1.00 C HETATM 0 H1 ACE A 23 -2.094 0.005 1.062 1.00 1.00 H new HETATM 0 H2 ACE A 23 -1.772 1.746 0.888 1.00 1.00 H new HETATM 0 H3 ACE A 23 -3.015 0.966 -0.118 1.00 1.00 H new ATOM 7 N LEU A 24 0.231 0.342 -0.296 1.00 1.00 N ATOM 8 CA LEU A 24 1.328 0.043 -1.265 1.00 1.00 C ATOM 9 C LEU A 24 1.011 -1.122 -2.171 1.00 1.00 C ATOM 10 O LEU A 24 1.551 -1.298 -3.241 1.00 1.00 O ATOM 11 CB LEU A 24 2.609 -0.216 -0.437 1.00 1.00 C ATOM 12 CG LEU A 24 3.815 -0.613 -1.323 1.00 1.00 C ATOM 13 CD1 LEU A 24 4.073 0.480 -2.384 1.00 1.00 C ATOM 14 CD2 LEU A 24 5.050 -0.742 -0.409 1.00 1.00 C ATOM 0 H LEU A 24 0.523 0.380 0.680 1.00 1.00 H new ATOM 0 HA LEU A 24 1.462 0.892 -1.935 1.00 1.00 H new ATOM 0 HB2 LEU A 24 2.858 0.680 0.131 1.00 1.00 H new ATOM 0 HB3 LEU A 24 2.417 -1.008 0.286 1.00 1.00 H new ATOM 0 HG LEU A 24 3.613 -1.554 -1.834 1.00 1.00 H new ATOM 0 HD11 LEU A 24 4.923 0.193 -3.003 1.00 1.00 H new ATOM 0 HD12 LEU A 24 3.189 0.594 -3.012 1.00 1.00 H new ATOM 0 HD13 LEU A 24 4.289 1.426 -1.887 1.00 1.00 H new ATOM 0 HD21 LEU A 24 5.917 -1.022 -1.007 1.00 1.00 H new ATOM 0 HD22 LEU A 24 5.240 0.212 0.082 1.00 1.00 H new ATOM 0 HD23 LEU A 24 4.867 -1.508 0.345 1.00 1.00 H new ATOM 26 N ARG A 25 0.095 -1.899 -1.701 1.00 1.00 N ATOM 27 CA ARG A 25 -0.341 -3.101 -2.458 1.00 1.00 C ATOM 28 C ARG A 25 -1.034 -2.527 -3.673 1.00 1.00 C ATOM 29 O ARG A 25 -0.865 -3.004 -4.773 1.00 1.00 O ATOM 30 CB ARG A 25 -1.320 -3.926 -1.614 1.00 1.00 C ATOM 31 CG ARG A 25 -0.556 -4.858 -0.657 1.00 1.00 C ATOM 32 CD ARG A 25 0.146 -4.029 0.424 1.00 1.00 C ATOM 33 NE ARG A 25 1.554 -3.760 -0.033 1.00 1.00 N ATOM 34 CZ ARG A 25 2.623 -3.980 0.702 1.00 1.00 C ATOM 35 NH1 ARG A 25 2.509 -4.444 1.912 1.00 1.00 N ATOM 36 NH2 ARG A 25 3.801 -3.729 0.197 1.00 1.00 N ATOM 0 H ARG A 25 -0.382 -1.756 -0.811 1.00 1.00 H new ATOM 0 HA ARG A 25 0.481 -3.767 -2.720 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -1.967 -3.260 -1.043 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -1.965 -4.515 -2.266 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -1.245 -5.565 -0.196 1.00 1.00 H new ATOM 0 HG3 ARG A 25 0.177 -5.443 -1.212 1.00 1.00 H new ATOM 0 HD2 ARG A 25 -0.386 -3.092 0.590 1.00 1.00 H new ATOM 0 HD3 ARG A 25 0.150 -4.566 1.373 1.00 1.00 H new ATOM 0 HE ARG A 25 1.688 -3.383 -0.971 1.00 1.00 H new ATOM 0 HH11 ARG A 25 1.586 -4.640 2.298 1.00 1.00 H new ATOM 0 HH12 ARG A 25 3.343 -4.612 2.475 1.00 1.00 H new ATOM 0 HH21 ARG A 25 3.882 -3.368 -0.754 1.00 1.00 H new ATOM 0 HH22 ARG A 25 4.640 -3.894 0.753 1.00 1.00 H new ATOM 50 N HIS A 26 -1.794 -1.496 -3.455 1.00 1.00 N ATOM 51 CA HIS A 26 -2.510 -0.866 -4.588 1.00 1.00 C ATOM 52 C HIS A 26 -1.563 -0.679 -5.787 1.00 1.00 C ATOM 53 O HIS A 26 -1.979 -0.656 -6.926 1.00 1.00 O ATOM 54 CB HIS A 26 -3.067 0.498 -4.157 1.00 1.00 C ATOM 55 CG HIS A 26 -4.094 0.906 -5.211 1.00 1.00 C ATOM 56 ND1 HIS A 26 -3.812 1.734 -6.170 1.00 1.00 N ATOM 57 CD2 HIS A 26 -5.393 0.480 -5.314 1.00 1.00 C ATOM 58 CE1 HIS A 26 -4.947 1.779 -6.815 1.00 1.00 C ATOM 59 NE2 HIS A 26 -5.935 1.052 -6.355 1.00 1.00 N ATOM 0 H HIS A 26 -1.949 -1.064 -2.544 1.00 1.00 H new ATOM 0 HA HIS A 26 -3.331 -1.518 -4.886 1.00 1.00 H new ATOM 0 HB2 HIS A 26 -3.529 0.434 -3.172 1.00 1.00 H new ATOM 0 HB3 HIS A 26 -2.269 1.237 -4.088 1.00 1.00 H new ATOM 0 HD2 HIS A 26 -5.885 -0.212 -4.647 1.00 1.00 H new ATOM 0 HE1 HIS A 26 -5.067 2.393 -7.695 1.00 1.00 H new ATOM 0 HE2 HIS A 26 -6.884 0.957 -6.717 1.00 1.00 H new ATOM 67 N TYR A 27 -0.297 -0.555 -5.477 1.00 1.00 N ATOM 68 CA TYR A 27 0.732 -0.365 -6.536 1.00 1.00 C ATOM 69 C TYR A 27 1.712 -1.529 -6.664 1.00 1.00 C ATOM 70 O TYR A 27 2.300 -1.714 -7.705 1.00 1.00 O ATOM 71 CB TYR A 27 1.408 0.969 -6.164 1.00 1.00 C ATOM 72 CG TYR A 27 2.537 1.412 -7.094 1.00 1.00 C ATOM 73 CD1 TYR A 27 2.249 2.077 -8.268 1.00 1.00 C ATOM 74 CD2 TYR A 27 3.856 1.174 -6.762 1.00 1.00 C ATOM 75 CE1 TYR A 27 3.265 2.502 -9.098 1.00 1.00 C ATOM 76 CE2 TYR A 27 4.870 1.601 -7.595 1.00 1.00 C ATOM 77 CZ TYR A 27 4.580 2.268 -8.766 1.00 1.00 C ATOM 78 OH TYR A 27 5.592 2.703 -9.595 1.00 1.00 O ATOM 0 H TYR A 27 0.068 -0.578 -4.525 1.00 1.00 H new ATOM 0 HA TYR A 27 0.287 -0.337 -7.530 1.00 1.00 H new ATOM 0 HB2 TYR A 27 0.648 1.750 -6.146 1.00 1.00 H new ATOM 0 HB3 TYR A 27 1.805 0.886 -5.152 1.00 1.00 H new ATOM 0 HD1 TYR A 27 1.221 2.266 -8.539 1.00 1.00 H new ATOM 0 HD2 TYR A 27 4.095 0.652 -5.847 1.00 1.00 H new ATOM 0 HE1 TYR A 27 3.027 3.022 -10.014 1.00 1.00 H new ATOM 0 HE2 TYR A 27 5.899 1.411 -7.327 1.00 1.00 H new ATOM 0 HH TYR A 27 6.459 2.456 -9.210 1.00 1.00 H new ATOM 88 N LEU A 28 1.875 -2.308 -5.637 1.00 1.00 N ATOM 89 CA LEU A 28 2.814 -3.465 -5.664 1.00 1.00 C ATOM 90 C LEU A 28 2.036 -4.698 -6.110 1.00 1.00 C ATOM 91 O LEU A 28 2.467 -5.548 -6.864 1.00 1.00 O ATOM 92 CB LEU A 28 3.357 -3.601 -4.235 1.00 1.00 C ATOM 93 CG LEU A 28 4.829 -4.066 -4.170 1.00 1.00 C ATOM 94 CD1 LEU A 28 4.927 -5.528 -4.626 1.00 1.00 C ATOM 95 CD2 LEU A 28 5.737 -3.149 -5.032 1.00 1.00 C ATOM 0 H LEU A 28 1.382 -2.189 -4.752 1.00 1.00 H new ATOM 0 HA LEU A 28 3.645 -3.337 -6.358 1.00 1.00 H new ATOM 0 HB2 LEU A 28 3.266 -2.640 -3.729 1.00 1.00 H new ATOM 0 HB3 LEU A 28 2.737 -4.310 -3.686 1.00 1.00 H new ATOM 0 HG LEU A 28 5.179 -3.996 -3.140 1.00 1.00 H new ATOM 0 HD11 LEU A 28 5.966 -5.855 -4.580 1.00 1.00 H new ATOM 0 HD12 LEU A 28 4.320 -6.154 -3.972 1.00 1.00 H new ATOM 0 HD13 LEU A 28 4.565 -5.615 -5.650 1.00 1.00 H new ATOM 0 HD21 LEU A 28 6.768 -3.496 -4.970 1.00 1.00 H new ATOM 0 HD22 LEU A 28 5.405 -3.180 -6.070 1.00 1.00 H new ATOM 0 HD23 LEU A 28 5.676 -2.125 -4.662 1.00 1.00 H new ATOM 107 N ASN A 29 0.845 -4.702 -5.599 1.00 1.00 N ATOM 108 CA ASN A 29 -0.124 -5.799 -5.858 1.00 1.00 C ATOM 109 C ASN A 29 -0.823 -5.593 -7.187 1.00 1.00 C ATOM 110 O ASN A 29 -1.313 -6.519 -7.803 1.00 1.00 O ATOM 111 CB ASN A 29 -1.085 -5.801 -4.701 1.00 1.00 C ATOM 112 CG ASN A 29 -1.973 -7.019 -4.768 1.00 1.00 C ATOM 113 OD1 ASN A 29 -1.763 -8.019 -4.118 1.00 1.00 O ATOM 114 ND2 ASN A 29 -2.988 -6.950 -5.560 1.00 1.00 N ATOM 0 H ASN A 29 0.488 -3.965 -4.991 1.00 1.00 H new ATOM 0 HA ASN A 29 0.373 -6.766 -5.932 1.00 1.00 H new ATOM 0 HB2 ASN A 29 -0.534 -5.794 -3.760 1.00 1.00 H new ATOM 0 HB3 ASN A 29 -1.693 -4.896 -4.721 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -3.624 -7.743 -5.644 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -3.155 -6.103 -6.103 1.00 1.00 H new ATOM 121 N LEU A 30 -0.877 -4.366 -7.605 1.00 1.00 N ATOM 122 CA LEU A 30 -1.523 -4.060 -8.904 1.00 1.00 C ATOM 123 C LEU A 30 -0.403 -4.151 -9.949 1.00 1.00 C ATOM 124 O LEU A 30 -0.663 -4.273 -11.128 1.00 1.00 O ATOM 125 CB LEU A 30 -2.078 -2.678 -8.790 1.00 1.00 C ATOM 126 CG LEU A 30 -2.924 -2.253 -10.019 1.00 1.00 C ATOM 127 CD1 LEU A 30 -3.964 -1.221 -9.537 1.00 1.00 C ATOM 128 CD2 LEU A 30 -2.005 -1.589 -11.094 1.00 1.00 C ATOM 0 H LEU A 30 -0.502 -3.561 -7.104 1.00 1.00 H new ATOM 0 HA LEU A 30 -2.334 -4.734 -9.181 1.00 1.00 H new ATOM 0 HB2 LEU A 30 -2.695 -2.614 -7.894 1.00 1.00 H new ATOM 0 HB3 LEU A 30 -1.256 -1.973 -8.662 1.00 1.00 H new ATOM 0 HG LEU A 30 -3.411 -3.122 -10.461 1.00 1.00 H new ATOM 0 HD11 LEU A 30 -4.577 -0.901 -10.380 1.00 1.00 H new ATOM 0 HD12 LEU A 30 -4.601 -1.674 -8.777 1.00 1.00 H new ATOM 0 HD13 LEU A 30 -3.451 -0.358 -9.113 1.00 1.00 H new ATOM 0 HD21 LEU A 30 -2.606 -1.293 -11.954 1.00 1.00 H new ATOM 0 HD22 LEU A 30 -1.524 -0.709 -10.668 1.00 1.00 H new ATOM 0 HD23 LEU A 30 -1.243 -2.301 -11.411 1.00 1.00 H new ATOM 140 N LEU A 31 0.816 -4.116 -9.475 1.00 1.00 N ATOM 141 CA LEU A 31 1.981 -4.189 -10.405 1.00 1.00 C ATOM 142 C LEU A 31 2.385 -5.615 -10.658 1.00 1.00 C ATOM 143 O LEU A 31 2.578 -5.966 -11.802 1.00 1.00 O ATOM 144 CB LEU A 31 3.150 -3.401 -9.791 1.00 1.00 C ATOM 145 CG LEU A 31 4.488 -3.649 -10.555 1.00 1.00 C ATOM 146 CD1 LEU A 31 4.835 -2.401 -11.378 1.00 1.00 C ATOM 147 CD2 LEU A 31 5.594 -3.964 -9.528 1.00 1.00 C ATOM 0 H LEU A 31 1.054 -4.040 -8.486 1.00 1.00 H new ATOM 0 HA LEU A 31 1.702 -3.754 -11.365 1.00 1.00 H new ATOM 0 HB2 LEU A 31 2.917 -2.336 -9.805 1.00 1.00 H new ATOM 0 HB3 LEU A 31 3.271 -3.687 -8.746 1.00 1.00 H new ATOM 0 HG LEU A 31 4.393 -4.494 -11.237 1.00 1.00 H new ATOM 0 HD11 LEU A 31 5.769 -2.567 -11.915 1.00 1.00 H new ATOM 0 HD12 LEU A 31 4.036 -2.203 -12.093 1.00 1.00 H new ATOM 0 HD13 LEU A 31 4.947 -1.545 -10.712 1.00 1.00 H new ATOM 0 HD21 LEU A 31 6.535 -4.140 -10.049 1.00 1.00 H new ATOM 0 HD22 LEU A 31 5.708 -3.121 -8.846 1.00 1.00 H new ATOM 0 HD23 LEU A 31 5.321 -4.854 -8.961 1.00 1.00 H new ATOM 159 N THR A 32 2.511 -6.440 -9.663 1.00 1.00 N ATOM 160 CA THR A 32 2.917 -7.835 -10.024 1.00 1.00 C ATOM 161 C THR A 32 1.848 -8.432 -10.957 1.00 1.00 C ATOM 162 O THR A 32 2.108 -9.299 -11.765 1.00 1.00 O ATOM 163 CB THR A 32 3.068 -8.613 -8.719 1.00 1.00 C ATOM 164 OG1 THR A 32 3.665 -9.854 -9.072 1.00 1.00 O ATOM 165 CG2 THR A 32 1.738 -8.940 -8.022 1.00 1.00 C ATOM 0 H THR A 32 2.364 -6.237 -8.674 1.00 1.00 H new ATOM 0 HA THR A 32 3.865 -7.873 -10.560 1.00 1.00 H new ATOM 0 HB THR A 32 3.647 -8.000 -8.028 1.00 1.00 H new ATOM 0 HG1 THR A 32 3.788 -10.399 -8.267 1.00 1.00 H new ATOM 0 HG21 THR A 32 1.935 -9.493 -7.104 1.00 1.00 H new ATOM 0 HG22 THR A 32 1.215 -8.014 -7.783 1.00 1.00 H new ATOM 0 HG23 THR A 32 1.119 -9.545 -8.685 1.00 1.00 H new ATOM 173 N ARG A 33 0.660 -7.912 -10.825 1.00 1.00 N ATOM 174 CA ARG A 33 -0.462 -8.411 -11.670 1.00 1.00 C ATOM 175 C ARG A 33 -0.466 -7.808 -13.078 1.00 1.00 C ATOM 176 O ARG A 33 -1.136 -8.325 -13.950 1.00 1.00 O ATOM 177 CB ARG A 33 -1.755 -8.084 -10.940 1.00 1.00 C ATOM 178 CG ARG A 33 -1.800 -8.952 -9.647 1.00 1.00 C ATOM 179 CD ARG A 33 -3.211 -8.965 -9.052 1.00 1.00 C ATOM 180 NE ARG A 33 -3.625 -7.529 -8.997 1.00 1.00 N ATOM 181 CZ ARG A 33 -4.821 -7.095 -9.316 1.00 1.00 C ATOM 182 NH1 ARG A 33 -5.743 -7.943 -9.676 1.00 1.00 N ATOM 183 NH2 ARG A 33 -5.051 -5.814 -9.254 1.00 1.00 N ATOM 0 H ARG A 33 0.417 -7.167 -10.172 1.00 1.00 H new ATOM 0 HA ARG A 33 -0.348 -9.485 -11.815 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -1.796 -7.024 -10.691 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -2.616 -8.296 -11.573 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -1.487 -9.971 -9.876 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -1.095 -8.559 -8.915 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -3.894 -9.549 -9.670 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -3.216 -9.415 -8.059 1.00 1.00 H new ATOM 0 HE ARG A 33 -2.934 -6.844 -8.692 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -5.533 -8.941 -9.709 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -6.674 -7.609 -9.925 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -4.310 -5.176 -8.963 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -5.972 -5.449 -9.497 1.00 1.00 H new ATOM 197 N GLN A 34 0.261 -6.742 -13.274 1.00 1.00 N ATOM 198 CA GLN A 34 0.323 -6.096 -14.618 1.00 1.00 C ATOM 199 C GLN A 34 1.700 -6.372 -15.247 1.00 1.00 C ATOM 200 O GLN A 34 1.866 -6.351 -16.452 1.00 1.00 O ATOM 201 CB GLN A 34 0.048 -4.599 -14.392 1.00 1.00 C ATOM 202 CG GLN A 34 1.254 -3.832 -13.803 1.00 1.00 C ATOM 203 CD GLN A 34 2.100 -3.238 -14.905 1.00 1.00 C ATOM 204 OE1 GLN A 34 3.281 -3.496 -15.009 1.00 1.00 O ATOM 205 NE2 GLN A 34 1.539 -2.435 -15.757 1.00 1.00 N ATOM 0 H GLN A 34 0.821 -6.286 -12.553 1.00 1.00 H new ATOM 0 HA GLN A 34 -0.415 -6.491 -15.317 1.00 1.00 H new ATOM 0 HB2 GLN A 34 -0.234 -4.142 -15.341 1.00 1.00 H new ATOM 0 HB3 GLN A 34 -0.804 -4.492 -13.720 1.00 1.00 H new ATOM 0 HG2 GLN A 34 0.900 -3.040 -13.143 1.00 1.00 H new ATOM 0 HG3 GLN A 34 1.859 -4.506 -13.197 1.00 1.00 H new ATOM 0 HE21 GLN A 34 0.546 -2.215 -15.673 1.00 1.00 H new ATOM 0 HE22 GLN A 34 2.091 -2.024 -16.510 1.00 1.00 H new ATOM 214 N ARG A 35 2.645 -6.621 -14.378 1.00 1.00 N ATOM 215 CA ARG A 35 4.043 -6.911 -14.804 1.00 1.00 C ATOM 216 C ARG A 35 4.405 -8.402 -14.801 1.00 1.00 C ATOM 217 O ARG A 35 4.987 -8.849 -15.768 1.00 1.00 O ATOM 218 CB ARG A 35 4.990 -6.125 -13.869 1.00 1.00 C ATOM 219 CG ARG A 35 6.331 -5.834 -14.583 1.00 1.00 C ATOM 220 CD ARG A 35 6.285 -4.440 -15.250 1.00 1.00 C ATOM 221 NE ARG A 35 7.516 -4.313 -16.115 1.00 1.00 N ATOM 222 CZ ARG A 35 8.539 -3.551 -15.812 1.00 1.00 C ATOM 223 NH1 ARG A 35 8.544 -2.860 -14.709 1.00 1.00 N ATOM 224 NH2 ARG A 35 9.535 -3.516 -16.646 1.00 1.00 N ATOM 0 H ARG A 35 2.501 -6.635 -13.368 1.00 1.00 H new ATOM 0 HA ARG A 35 4.147 -6.598 -15.843 1.00 1.00 H new ATOM 0 HB2 ARG A 35 4.520 -5.189 -13.568 1.00 1.00 H new ATOM 0 HB3 ARG A 35 5.171 -6.698 -12.959 1.00 1.00 H new ATOM 0 HG2 ARG A 35 7.151 -5.876 -13.866 1.00 1.00 H new ATOM 0 HG3 ARG A 35 6.526 -6.599 -15.334 1.00 1.00 H new ATOM 0 HD2 ARG A 35 5.381 -4.331 -15.850 1.00 1.00 H new ATOM 0 HD3 ARG A 35 6.263 -3.654 -14.495 1.00 1.00 H new ATOM 0 HE ARG A 35 7.554 -4.849 -16.982 1.00 1.00 H new ATOM 0 HH11 ARG A 35 7.748 -2.909 -14.073 1.00 1.00 H new ATOM 0 HH12 ARG A 35 9.344 -2.270 -14.481 1.00 1.00 H new ATOM 0 HH21 ARG A 35 9.503 -4.070 -17.502 1.00 1.00 H new ATOM 0 HH22 ARG A 35 10.349 -2.935 -16.445 1.00 1.00 H new ATOM 238 N TYR A 36 4.079 -9.165 -13.784 1.00 1.00 N ATOM 239 CA TYR A 36 4.452 -10.605 -13.822 1.00 1.00 C ATOM 240 C TYR A 36 3.335 -11.342 -14.561 1.00 1.00 C ATOM 241 O TYR A 36 2.814 -12.357 -14.146 1.00 1.00 O ATOM 242 CB TYR A 36 4.608 -11.069 -12.368 1.00 1.00 C ATOM 243 CG TYR A 36 6.075 -10.897 -11.978 1.00 1.00 C ATOM 244 CD1 TYR A 36 6.526 -9.657 -11.583 1.00 1.00 C ATOM 245 CD2 TYR A 36 6.961 -11.954 -12.019 1.00 1.00 C ATOM 246 CE1 TYR A 36 7.840 -9.466 -11.234 1.00 1.00 C ATOM 247 CE2 TYR A 36 8.281 -11.763 -11.667 1.00 1.00 C ATOM 248 CZ TYR A 36 8.725 -10.520 -11.273 1.00 1.00 C ATOM 249 OH TYR A 36 10.042 -10.331 -10.921 1.00 1.00 O ATOM 0 H TYR A 36 3.581 -8.857 -12.949 1.00 1.00 H new ATOM 0 HA TYR A 36 5.389 -10.800 -14.344 1.00 1.00 H new ATOM 0 HB2 TYR A 36 3.966 -10.484 -11.709 1.00 1.00 H new ATOM 0 HB3 TYR A 36 4.305 -12.111 -12.265 1.00 1.00 H new ATOM 0 HD1 TYR A 36 5.838 -8.825 -11.547 1.00 1.00 H new ATOM 0 HD2 TYR A 36 6.621 -12.932 -12.327 1.00 1.00 H new ATOM 0 HE1 TYR A 36 8.180 -8.488 -10.928 1.00 1.00 H new ATOM 0 HE2 TYR A 36 8.971 -12.593 -11.701 1.00 1.00 H new ATOM 0 HH TYR A 36 10.528 -11.178 -11.004 1.00 1.00 H new HETATM 259 N NH2 A 37 2.950 -10.821 -15.688 1.00 1.00 N TER 262 NH2 A 37