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=-0.15) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.353 X(o=-0.35,f=-0.028) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -0.016 X(o=-0.016,f=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 23 -1.174 0.449 -0.443 1.00 1.00 C HETATM 2 O ACE A 23 -1.663 0.377 -1.551 1.00 1.00 O HETATM 3 CH3 ACE A 23 -2.054 0.576 0.794 1.00 1.00 C HETATM 0 H1 ACE A 23 -1.874 -0.270 1.457 1.00 1.00 H new HETATM 0 H2 ACE A 23 -1.816 1.503 1.316 1.00 1.00 H new HETATM 0 H3 ACE A 23 -3.102 0.587 0.495 1.00 1.00 H new ATOM 7 N LEU A 24 0.116 0.405 -0.248 1.00 1.00 N ATOM 8 CA LEU A 24 1.085 0.287 -1.374 1.00 1.00 C ATOM 9 C LEU A 24 0.868 -0.967 -2.203 1.00 1.00 C ATOM 10 O LEU A 24 1.361 -1.124 -3.301 1.00 1.00 O ATOM 11 CB LEU A 24 2.494 0.368 -0.708 1.00 1.00 C ATOM 12 CG LEU A 24 3.685 0.610 -1.687 1.00 1.00 C ATOM 13 CD1 LEU A 24 4.331 -0.735 -2.055 1.00 1.00 C ATOM 14 CD2 LEU A 24 3.279 1.378 -2.969 1.00 1.00 C ATOM 0 H LEU A 24 0.550 0.447 0.674 1.00 1.00 H new ATOM 0 HA LEU A 24 0.959 1.085 -2.106 1.00 1.00 H new ATOM 0 HB2 LEU A 24 2.483 1.171 0.029 1.00 1.00 H new ATOM 0 HB3 LEU A 24 2.675 -0.560 -0.166 1.00 1.00 H new ATOM 0 HG LEU A 24 4.402 1.244 -1.165 1.00 1.00 H new ATOM 0 HD11 LEU A 24 5.163 -0.564 -2.739 1.00 1.00 H new ATOM 0 HD12 LEU A 24 4.698 -1.222 -1.151 1.00 1.00 H new ATOM 0 HD13 LEU A 24 3.591 -1.374 -2.536 1.00 1.00 H new ATOM 0 HD21 LEU A 24 4.154 1.512 -3.605 1.00 1.00 H new ATOM 0 HD22 LEU A 24 2.521 0.810 -3.509 1.00 1.00 H new ATOM 0 HD23 LEU A 24 2.876 2.353 -2.697 1.00 1.00 H new ATOM 26 N ARG A 25 0.088 -1.842 -1.652 1.00 1.00 N ATOM 27 CA ARG A 25 -0.206 -3.119 -2.357 1.00 1.00 C ATOM 28 C ARG A 25 -1.017 -2.711 -3.553 1.00 1.00 C ATOM 29 O ARG A 25 -0.884 -3.289 -4.609 1.00 1.00 O ATOM 30 CB ARG A 25 -1.035 -4.079 -1.458 1.00 1.00 C ATOM 31 CG ARG A 25 -0.155 -5.278 -1.112 1.00 1.00 C ATOM 32 CD ARG A 25 1.000 -4.781 -0.241 1.00 1.00 C ATOM 33 NE ARG A 25 0.776 -5.370 1.124 1.00 1.00 N ATOM 34 CZ ARG A 25 1.720 -5.940 1.832 1.00 1.00 C ATOM 35 NH1 ARG A 25 2.938 -5.987 1.371 1.00 1.00 N ATOM 36 NH2 ARG A 25 1.403 -6.441 2.990 1.00 1.00 N ATOM 0 H ARG A 25 -0.362 -1.733 -0.743 1.00 1.00 H new ATOM 0 HA ARG A 25 0.706 -3.653 -2.623 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -1.357 -3.568 -0.551 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -1.936 -4.405 -1.978 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -0.733 -6.035 -0.582 1.00 1.00 H new ATOM 0 HG3 ARG A 25 0.226 -5.746 -2.020 1.00 1.00 H new ATOM 0 HD2 ARG A 25 1.960 -5.097 -0.649 1.00 1.00 H new ATOM 0 HD3 ARG A 25 1.015 -3.692 -0.198 1.00 1.00 H new ATOM 0 HE ARG A 25 -0.162 -5.323 1.521 1.00 1.00 H new ATOM 0 HH11 ARG A 25 3.155 -5.581 0.461 1.00 1.00 H new ATOM 0 HH12 ARG A 25 3.674 -6.430 1.920 1.00 1.00 H new ATOM 0 HH21 ARG A 25 0.441 -6.384 3.324 1.00 1.00 H new ATOM 0 HH22 ARG A 25 2.116 -6.891 3.564 1.00 1.00 H new ATOM 50 N HIS A 26 -1.824 -1.708 -3.369 1.00 1.00 N ATOM 51 CA HIS A 26 -2.659 -1.244 -4.498 1.00 1.00 C ATOM 52 C HIS A 26 -1.800 -0.935 -5.741 1.00 1.00 C ATOM 53 O HIS A 26 -2.270 -0.922 -6.861 1.00 1.00 O ATOM 54 CB HIS A 26 -3.411 0.013 -4.089 1.00 1.00 C ATOM 55 CG HIS A 26 -4.640 0.056 -4.982 1.00 1.00 C ATOM 56 ND1 HIS A 26 -4.675 0.705 -6.104 1.00 1.00 N ATOM 57 CD2 HIS A 26 -5.833 -0.567 -4.746 1.00 1.00 C ATOM 58 CE1 HIS A 26 -5.891 0.449 -6.506 1.00 1.00 C ATOM 59 NE2 HIS A 26 -6.640 -0.307 -5.740 1.00 1.00 N ATOM 0 H HIS A 26 -1.939 -1.196 -2.494 1.00 1.00 H new ATOM 0 HA HIS A 26 -3.359 -2.040 -4.751 1.00 1.00 H new ATOM 0 HB2 HIS A 26 -3.691 -0.022 -3.036 1.00 1.00 H new ATOM 0 HB3 HIS A 26 -2.795 0.902 -4.226 1.00 1.00 H new ATOM 0 HD2 HIS A 26 -6.069 -1.172 -3.883 1.00 1.00 H new ATOM 0 HE1 HIS A 26 -6.267 0.846 -7.437 1.00 1.00 H new ATOM 0 HE2 HIS A 26 -7.603 -0.613 -5.883 1.00 1.00 H new ATOM 67 N TYR A 27 -0.542 -0.696 -5.484 1.00 1.00 N ATOM 68 CA TYR A 27 0.416 -0.373 -6.577 1.00 1.00 C ATOM 69 C TYR A 27 1.567 -1.367 -6.725 1.00 1.00 C ATOM 70 O TYR A 27 2.206 -1.415 -7.753 1.00 1.00 O ATOM 71 CB TYR A 27 0.912 1.037 -6.267 1.00 1.00 C ATOM 72 CG TYR A 27 1.957 1.507 -7.278 1.00 1.00 C ATOM 73 CD1 TYR A 27 1.573 1.833 -8.558 1.00 1.00 C ATOM 74 CD2 TYR A 27 3.284 1.614 -6.917 1.00 1.00 C ATOM 75 CE1 TYR A 27 2.505 2.266 -9.478 1.00 1.00 C ATOM 76 CE2 TYR A 27 4.215 2.047 -7.836 1.00 1.00 C ATOM 77 CZ TYR A 27 3.832 2.375 -9.118 1.00 1.00 C ATOM 78 OH TYR A 27 4.777 2.815 -10.020 1.00 1.00 O ATOM 0 H TYR A 27 -0.133 -0.711 -4.550 1.00 1.00 H new ATOM 0 HA TYR A 27 -0.084 -0.438 -7.543 1.00 1.00 H new ATOM 0 HB2 TYR A 27 0.069 1.727 -6.269 1.00 1.00 H new ATOM 0 HB3 TYR A 27 1.340 1.059 -5.265 1.00 1.00 H new ATOM 0 HD1 TYR A 27 0.535 1.749 -8.844 1.00 1.00 H new ATOM 0 HD2 TYR A 27 3.593 1.358 -5.914 1.00 1.00 H new ATOM 0 HE1 TYR A 27 2.195 2.520 -10.481 1.00 1.00 H new ATOM 0 HE2 TYR A 27 5.253 2.130 -7.549 1.00 1.00 H new ATOM 0 HH TYR A 27 5.658 2.829 -9.590 1.00 1.00 H new ATOM 88 N LEU A 28 1.806 -2.144 -5.714 1.00 1.00 N ATOM 89 CA LEU A 28 2.898 -3.148 -5.730 1.00 1.00 C ATOM 90 C LEU A 28 2.279 -4.417 -6.250 1.00 1.00 C ATOM 91 O LEU A 28 2.841 -5.157 -7.035 1.00 1.00 O ATOM 92 CB LEU A 28 3.387 -3.314 -4.298 1.00 1.00 C ATOM 93 CG LEU A 28 4.904 -3.624 -4.195 1.00 1.00 C ATOM 94 CD1 LEU A 28 5.159 -5.091 -4.594 1.00 1.00 C ATOM 95 CD2 LEU A 28 5.739 -2.667 -5.088 1.00 1.00 C ATOM 0 H LEU A 28 1.270 -2.124 -4.846 1.00 1.00 H new ATOM 0 HA LEU A 28 3.747 -2.865 -6.352 1.00 1.00 H new ATOM 0 HB2 LEU A 28 3.172 -2.402 -3.741 1.00 1.00 H new ATOM 0 HB3 LEU A 28 2.826 -4.118 -3.822 1.00 1.00 H new ATOM 0 HG LEU A 28 5.218 -3.469 -3.163 1.00 1.00 H new ATOM 0 HD11 LEU A 28 6.225 -5.308 -4.521 1.00 1.00 H new ATOM 0 HD12 LEU A 28 4.608 -5.751 -3.924 1.00 1.00 H new ATOM 0 HD13 LEU A 28 4.825 -5.253 -5.619 1.00 1.00 H new ATOM 0 HD21 LEU A 28 6.797 -2.911 -4.993 1.00 1.00 H new ATOM 0 HD22 LEU A 28 5.433 -2.780 -6.128 1.00 1.00 H new ATOM 0 HD23 LEU A 28 5.574 -1.637 -4.771 1.00 1.00 H new ATOM 107 N ASN A 29 1.082 -4.625 -5.792 1.00 1.00 N ATOM 108 CA ASN A 29 0.349 -5.836 -6.208 1.00 1.00 C ATOM 109 C ASN A 29 -0.174 -5.597 -7.607 1.00 1.00 C ATOM 110 O ASN A 29 -0.134 -6.474 -8.445 1.00 1.00 O ATOM 111 CB ASN A 29 -0.758 -6.060 -5.233 1.00 1.00 C ATOM 112 CG ASN A 29 -1.367 -7.402 -5.580 1.00 1.00 C ATOM 113 OD1 ASN A 29 -1.017 -8.439 -5.061 1.00 1.00 O ATOM 114 ND2 ASN A 29 -2.294 -7.411 -6.475 1.00 1.00 N ATOM 0 H ASN A 29 0.584 -4.009 -5.150 1.00 1.00 H new ATOM 0 HA ASN A 29 0.982 -6.723 -6.219 1.00 1.00 H new ATOM 0 HB2 ASN A 29 -0.381 -6.057 -4.210 1.00 1.00 H new ATOM 0 HB3 ASN A 29 -1.502 -5.266 -5.301 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -2.733 -8.291 -6.746 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -2.589 -6.538 -6.912 1.00 1.00 H new ATOM 121 N LEU A 30 -0.653 -4.407 -7.845 1.00 1.00 N ATOM 122 CA LEU A 30 -1.176 -4.097 -9.204 1.00 1.00 C ATOM 123 C LEU A 30 0.030 -4.261 -10.142 1.00 1.00 C ATOM 124 O LEU A 30 -0.094 -4.622 -11.294 1.00 1.00 O ATOM 125 CB LEU A 30 -1.701 -2.662 -9.168 1.00 1.00 C ATOM 126 CG LEU A 30 -2.258 -2.203 -10.552 1.00 1.00 C ATOM 127 CD1 LEU A 30 -3.438 -3.105 -10.989 1.00 1.00 C ATOM 128 CD2 LEU A 30 -2.754 -0.742 -10.433 1.00 1.00 C ATOM 0 H LEU A 30 -0.705 -3.646 -7.168 1.00 1.00 H new ATOM 0 HA LEU A 30 -1.991 -4.739 -9.539 1.00 1.00 H new ATOM 0 HB2 LEU A 30 -2.488 -2.583 -8.418 1.00 1.00 H new ATOM 0 HB3 LEU A 30 -0.899 -1.991 -8.860 1.00 1.00 H new ATOM 0 HG LEU A 30 -1.465 -2.277 -11.296 1.00 1.00 H new ATOM 0 HD11 LEU A 30 -3.813 -2.770 -11.956 1.00 1.00 H new ATOM 0 HD12 LEU A 30 -3.097 -4.137 -11.070 1.00 1.00 H new ATOM 0 HD13 LEU A 30 -4.236 -3.044 -10.249 1.00 1.00 H new ATOM 0 HD21 LEU A 30 -3.145 -0.411 -11.395 1.00 1.00 H new ATOM 0 HD22 LEU A 30 -3.542 -0.685 -9.682 1.00 1.00 H new ATOM 0 HD23 LEU A 30 -1.925 -0.099 -10.138 1.00 1.00 H new ATOM 140 N LEU A 31 1.188 -4.012 -9.590 1.00 1.00 N ATOM 141 CA LEU A 31 2.440 -4.127 -10.382 1.00 1.00 C ATOM 142 C LEU A 31 2.666 -5.591 -10.660 1.00 1.00 C ATOM 143 O LEU A 31 3.028 -5.934 -11.760 1.00 1.00 O ATOM 144 CB LEU A 31 3.624 -3.536 -9.563 1.00 1.00 C ATOM 145 CG LEU A 31 4.403 -2.443 -10.356 1.00 1.00 C ATOM 146 CD1 LEU A 31 4.906 -2.987 -11.712 1.00 1.00 C ATOM 147 CD2 LEU A 31 3.514 -1.198 -10.583 1.00 1.00 C ATOM 0 H LEU A 31 1.317 -3.732 -8.618 1.00 1.00 H new ATOM 0 HA LEU A 31 2.367 -3.576 -11.320 1.00 1.00 H new ATOM 0 HB2 LEU A 31 3.244 -3.108 -8.636 1.00 1.00 H new ATOM 0 HB3 LEU A 31 4.308 -4.338 -9.286 1.00 1.00 H new ATOM 0 HG LEU A 31 5.269 -2.156 -9.760 1.00 1.00 H new ATOM 0 HD11 LEU A 31 5.445 -2.202 -12.242 1.00 1.00 H new ATOM 0 HD12 LEU A 31 5.572 -3.832 -11.540 1.00 1.00 H new ATOM 0 HD13 LEU A 31 4.056 -3.311 -12.312 1.00 1.00 H new ATOM 0 HD21 LEU A 31 4.075 -0.446 -11.138 1.00 1.00 H new ATOM 0 HD22 LEU A 31 2.628 -1.482 -11.151 1.00 1.00 H new ATOM 0 HD23 LEU A 31 3.211 -0.787 -9.620 1.00 1.00 H new ATOM 159 N THR A 32 2.451 -6.445 -9.704 1.00 1.00 N ATOM 160 CA THR A 32 2.686 -7.887 -10.029 1.00 1.00 C ATOM 161 C THR A 32 1.565 -8.346 -10.971 1.00 1.00 C ATOM 162 O THR A 32 1.778 -9.161 -11.846 1.00 1.00 O ATOM 163 CB THR A 32 2.718 -8.680 -8.697 1.00 1.00 C ATOM 164 OG1 THR A 32 3.498 -9.828 -8.993 1.00 1.00 O ATOM 165 CG2 THR A 32 1.374 -9.275 -8.227 1.00 1.00 C ATOM 0 H THR A 32 2.139 -6.231 -8.757 1.00 1.00 H new ATOM 0 HA THR A 32 3.636 -8.055 -10.536 1.00 1.00 H new ATOM 0 HB THR A 32 3.063 -7.990 -7.927 1.00 1.00 H new ATOM 0 HG1 THR A 32 3.570 -10.390 -8.193 1.00 1.00 H new ATOM 0 HG21 THR A 32 1.520 -9.806 -7.287 1.00 1.00 H new ATOM 0 HG22 THR A 32 0.652 -8.472 -8.082 1.00 1.00 H new ATOM 0 HG23 THR A 32 0.999 -9.968 -8.981 1.00 1.00 H new ATOM 173 N ARG A 33 0.392 -7.801 -10.793 1.00 1.00 N ATOM 174 CA ARG A 33 -0.748 -8.185 -11.663 1.00 1.00 C ATOM 175 C ARG A 33 -0.573 -7.613 -13.071 1.00 1.00 C ATOM 176 O ARG A 33 -1.176 -8.120 -13.996 1.00 1.00 O ATOM 177 CB ARG A 33 -2.045 -7.645 -11.049 1.00 1.00 C ATOM 178 CG ARG A 33 -2.437 -8.482 -9.815 1.00 1.00 C ATOM 179 CD ARG A 33 -3.355 -9.646 -10.254 1.00 1.00 C ATOM 180 NE ARG A 33 -2.788 -10.921 -9.692 1.00 1.00 N ATOM 181 CZ ARG A 33 -2.246 -11.865 -10.425 1.00 1.00 C ATOM 182 NH1 ARG A 33 -2.142 -11.706 -11.716 1.00 1.00 N ATOM 183 NH2 ARG A 33 -1.813 -12.938 -9.823 1.00 1.00 N ATOM 0 H ARG A 33 0.177 -7.105 -10.079 1.00 1.00 H new ATOM 0 HA ARG A 33 -0.788 -9.272 -11.736 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -1.914 -6.601 -10.763 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -2.846 -7.675 -11.788 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -1.543 -8.873 -9.328 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -2.950 -7.856 -9.085 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -4.371 -9.488 -9.891 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -3.409 -9.700 -11.341 1.00 1.00 H new ATOM 0 HE ARG A 33 -2.827 -11.060 -8.682 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -2.482 -10.849 -12.153 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -1.721 -12.438 -12.288 1.00 1.00 H new ATOM 0 HH21 ARG A 33 -1.901 -13.025 -8.811 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -1.387 -13.690 -10.365 1.00 1.00 H new ATOM 197 N GLN A 34 0.226 -6.588 -13.197 1.00 1.00 N ATOM 198 CA GLN A 34 0.451 -5.975 -14.545 1.00 1.00 C ATOM 199 C GLN A 34 1.800 -6.388 -15.133 1.00 1.00 C ATOM 200 O GLN A 34 1.972 -6.422 -16.337 1.00 1.00 O ATOM 201 CB GLN A 34 0.405 -4.452 -14.401 1.00 1.00 C ATOM 202 CG GLN A 34 -1.002 -4.006 -13.952 1.00 1.00 C ATOM 203 CD GLN A 34 -1.746 -3.338 -15.099 1.00 1.00 C ATOM 204 OE1 GLN A 34 -2.258 -2.248 -14.962 1.00 1.00 O ATOM 205 NE2 GLN A 34 -1.836 -3.936 -16.248 1.00 1.00 N ATOM 0 H GLN A 34 0.733 -6.147 -12.429 1.00 1.00 H new ATOM 0 HA GLN A 34 -0.329 -6.325 -15.221 1.00 1.00 H new ATOM 0 HB2 GLN A 34 1.148 -4.125 -13.674 1.00 1.00 H new ATOM 0 HB3 GLN A 34 0.659 -3.981 -15.351 1.00 1.00 H new ATOM 0 HG2 GLN A 34 -1.567 -4.869 -13.599 1.00 1.00 H new ATOM 0 HG3 GLN A 34 -0.919 -3.314 -13.114 1.00 1.00 H new ATOM 0 HE21 GLN A 34 -1.411 -4.854 -16.380 1.00 1.00 H new ATOM 0 HE22 GLN A 34 -2.332 -3.488 -17.019 1.00 1.00 H new ATOM 214 N ARG A 35 2.727 -6.683 -14.265 1.00 1.00 N ATOM 215 CA ARG A 35 4.071 -7.095 -14.724 1.00 1.00 C ATOM 216 C ARG A 35 4.288 -8.609 -14.673 1.00 1.00 C ATOM 217 O ARG A 35 4.857 -9.141 -15.608 1.00 1.00 O ATOM 218 CB ARG A 35 5.063 -6.330 -13.843 1.00 1.00 C ATOM 219 CG ARG A 35 6.187 -5.721 -14.705 1.00 1.00 C ATOM 220 CD ARG A 35 5.587 -4.576 -15.586 1.00 1.00 C ATOM 221 NE ARG A 35 5.547 -5.038 -17.018 1.00 1.00 N ATOM 222 CZ ARG A 35 6.181 -4.445 -18.002 1.00 1.00 C ATOM 223 NH1 ARG A 35 6.907 -3.384 -17.787 1.00 1.00 N ATOM 224 NH2 ARG A 35 6.072 -4.938 -19.205 1.00 1.00 N ATOM 0 H ARG A 35 2.605 -6.655 -13.253 1.00 1.00 H new ATOM 0 HA ARG A 35 4.208 -6.853 -15.778 1.00 1.00 H new ATOM 0 HB2 ARG A 35 4.544 -5.540 -13.300 1.00 1.00 H new ATOM 0 HB3 ARG A 35 5.490 -7.001 -13.098 1.00 1.00 H new ATOM 0 HG2 ARG A 35 6.980 -5.330 -14.068 1.00 1.00 H new ATOM 0 HG3 ARG A 35 6.635 -6.488 -15.337 1.00 1.00 H new ATOM 0 HD2 ARG A 35 4.584 -4.322 -15.243 1.00 1.00 H new ATOM 0 HD3 ARG A 35 6.193 -3.674 -15.497 1.00 1.00 H new ATOM 0 HE ARG A 35 4.992 -5.865 -17.238 1.00 1.00 H new ATOM 0 HH11 ARG A 35 6.988 -3.004 -16.844 1.00 1.00 H new ATOM 0 HH12 ARG A 35 7.394 -2.934 -18.562 1.00 1.00 H new ATOM 0 HH21 ARG A 35 5.502 -5.769 -19.366 1.00 1.00 H new ATOM 0 HH22 ARG A 35 6.556 -4.493 -19.984 1.00 1.00 H new ATOM 238 N TYR A 36 3.854 -9.290 -13.636 1.00 1.00 N ATOM 239 CA TYR A 36 4.072 -10.760 -13.608 1.00 1.00 C ATOM 240 C TYR A 36 2.922 -11.370 -14.415 1.00 1.00 C ATOM 241 O TYR A 36 2.103 -12.129 -13.938 1.00 1.00 O ATOM 242 CB TYR A 36 4.057 -11.212 -12.143 1.00 1.00 C ATOM 243 CG TYR A 36 5.502 -11.319 -11.671 1.00 1.00 C ATOM 244 CD1 TYR A 36 6.144 -10.199 -11.196 1.00 1.00 C ATOM 245 CD2 TYR A 36 6.181 -12.517 -11.721 1.00 1.00 C ATOM 246 CE1 TYR A 36 7.450 -10.266 -10.774 1.00 1.00 C ATOM 247 CE2 TYR A 36 7.489 -12.587 -11.298 1.00 1.00 C ATOM 248 CZ TYR A 36 8.133 -11.466 -10.823 1.00 1.00 C ATOM 249 OH TYR A 36 9.444 -11.558 -10.406 1.00 1.00 O ATOM 0 H TYR A 36 3.370 -8.896 -12.829 1.00 1.00 H new ATOM 0 HA TYR A 36 5.024 -11.071 -14.038 1.00 1.00 H new ATOM 0 HB2 TYR A 36 3.507 -10.499 -11.529 1.00 1.00 H new ATOM 0 HB3 TYR A 36 3.552 -12.173 -12.045 1.00 1.00 H new ATOM 0 HD1 TYR A 36 5.616 -9.258 -11.154 1.00 1.00 H new ATOM 0 HD2 TYR A 36 5.686 -13.402 -12.093 1.00 1.00 H new ATOM 0 HE1 TYR A 36 7.943 -9.379 -10.404 1.00 1.00 H new ATOM 0 HE2 TYR A 36 8.015 -13.529 -11.339 1.00 1.00 H new ATOM 0 HH TYR A 36 9.757 -12.480 -10.513 1.00 1.00 H new HETATM 259 N NH2 A 37 2.841 -11.032 -15.667 1.00 1.00 N TER 262 NH2 A 37