USER MOD reduce.3.24.130724 H: found=0, std=0, add=138, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 141 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 8 GLU CD :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 8 GLU CD :(NH2R) USER MOD Set 1.1: A 1 GLY N :NH3+ 180:sc= -0.63 (180deg=-0.00347) USER MOD Set 1.2: B 18 SER OG : rot -160:sc= -0.641 USER MOD Single : A 5 HIS : no HE2:sc= -0.704! C(o=-0.7!,f=-7.4!) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : B 15 THR OG1 : rot 112:sc= 1.01 USER MOD Single : B 20 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL B 11 -3.083 8.074 2.006 1.00 0.00 N ATOM 2 CA VAL B 11 -2.211 7.580 0.918 1.00 0.00 C ATOM 3 C VAL B 11 -1.558 8.755 0.201 1.00 0.00 C ATOM 4 O VAL B 11 -2.213 9.763 -0.079 1.00 0.00 O ATOM 5 CB VAL B 11 -2.998 6.704 -0.091 1.00 0.00 C ATOM 6 CG1 VAL B 11 -4.167 7.470 -0.697 1.00 0.00 C ATOM 7 CG2 VAL B 11 -2.079 6.172 -1.181 1.00 0.00 C ATOM 0 HA VAL B 11 -1.438 6.955 1.364 1.00 0.00 H new ATOM 0 HB VAL B 11 -3.405 5.854 0.457 1.00 0.00 H new ATOM 0 HG11 VAL B 11 -4.698 6.828 -1.400 1.00 0.00 H new ATOM 0 HG12 VAL B 11 -4.848 7.781 0.095 1.00 0.00 H new ATOM 0 HG13 VAL B 11 -3.793 8.350 -1.221 1.00 0.00 H new ATOM 0 HG21 VAL B 11 -2.655 5.561 -1.876 1.00 0.00 H new ATOM 0 HG22 VAL B 11 -1.630 7.007 -1.718 1.00 0.00 H new ATOM 0 HG23 VAL B 11 -1.293 5.566 -0.730 1.00 0.00 H new ATOM 19 N GLY B 12 -0.261 8.638 -0.059 1.00 0.00 N ATOM 20 CA GLY B 12 0.480 9.704 -0.708 1.00 0.00 C ATOM 21 C GLY B 12 0.811 10.821 0.259 1.00 0.00 C ATOM 22 O GLY B 12 1.978 11.103 0.523 1.00 0.00 O ATOM 0 H GLY B 12 0.296 7.815 0.171 1.00 0.00 H new ATOM 0 HA2 GLY B 12 1.401 9.303 -1.130 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -0.105 10.101 -1.538 1.00 0.00 H new ATOM 26 N ILE B 13 -0.222 11.431 0.808 1.00 0.00 N ATOM 27 CA ILE B 13 -0.056 12.496 1.777 1.00 0.00 C ATOM 28 C ILE B 13 -0.144 11.924 3.191 1.00 0.00 C ATOM 29 O ILE B 13 -1.109 11.237 3.535 1.00 0.00 O ATOM 30 CB ILE B 13 -1.107 13.619 1.577 1.00 0.00 C ATOM 31 CG1 ILE B 13 -0.978 14.681 2.676 1.00 0.00 C ATOM 32 CG2 ILE B 13 -2.520 13.045 1.538 1.00 0.00 C ATOM 33 CD1 ILE B 13 -1.914 15.859 2.499 1.00 0.00 C ATOM 0 H ILE B 13 -1.194 11.204 0.596 1.00 0.00 H new ATOM 0 HA ILE B 13 0.928 12.942 1.629 1.00 0.00 H new ATOM 0 HB ILE B 13 -0.914 14.097 0.616 1.00 0.00 H new ATOM 0 HG12 ILE B 13 -1.172 14.216 3.643 1.00 0.00 H new ATOM 0 HG13 ILE B 13 0.049 15.045 2.698 1.00 0.00 H new ATOM 0 HG21 ILE B 13 -3.237 13.853 1.397 1.00 0.00 H new ATOM 0 HG22 ILE B 13 -2.603 12.338 0.712 1.00 0.00 H new ATOM 0 HG23 ILE B 13 -2.731 12.533 2.477 1.00 0.00 H new ATOM 0 HD11 ILE B 13 -1.765 16.568 3.314 1.00 0.00 H new ATOM 0 HD12 ILE B 13 -1.705 16.350 1.548 1.00 0.00 H new ATOM 0 HD13 ILE B 13 -2.946 15.508 2.507 1.00 0.00 H new ATOM 45 N GLY B 14 0.877 12.190 3.994 1.00 0.00 N ATOM 46 CA GLY B 14 0.916 11.684 5.354 1.00 0.00 C ATOM 47 C GLY B 14 1.294 10.219 5.418 1.00 0.00 C ATOM 48 O GLY B 14 2.352 9.863 5.934 1.00 0.00 O ATOM 0 H GLY B 14 1.685 12.751 3.726 1.00 0.00 H new ATOM 0 HA2 GLY B 14 1.632 12.266 5.934 1.00 0.00 H new ATOM 0 HA3 GLY B 14 -0.060 11.825 5.818 1.00 0.00 H new ATOM 52 N THR B 15 0.435 9.378 4.881 1.00 0.00 N ATOM 53 CA THR B 15 0.675 7.947 4.860 1.00 0.00 C ATOM 54 C THR B 15 1.238 7.516 3.507 1.00 0.00 C ATOM 55 O THR B 15 0.745 7.935 2.459 1.00 0.00 O ATOM 56 CB THR B 15 -0.613 7.159 5.171 1.00 0.00 C ATOM 57 OG1 THR B 15 -1.692 7.618 4.346 1.00 0.00 O ATOM 58 CG2 THR B 15 -0.995 7.301 6.636 1.00 0.00 C ATOM 0 H THR B 15 -0.444 9.663 4.449 1.00 0.00 H new ATOM 0 HA THR B 15 1.408 7.724 5.636 1.00 0.00 H new ATOM 0 HB THR B 15 -0.422 6.107 4.959 1.00 0.00 H new ATOM 0 HG1 THR B 15 -1.936 6.917 3.707 1.00 0.00 H new ATOM 0 HG21 THR B 15 -1.907 6.736 6.831 1.00 0.00 H new ATOM 0 HG22 THR B 15 -0.189 6.916 7.261 1.00 0.00 H new ATOM 0 HG23 THR B 15 -1.163 8.353 6.868 1.00 0.00 H new ATOM 66 N PRO B 16 2.294 6.687 3.513 1.00 0.00 N ATOM 67 CA PRO B 16 2.940 6.211 2.285 1.00 0.00 C ATOM 68 C PRO B 16 2.122 5.142 1.549 1.00 0.00 C ATOM 69 O PRO B 16 0.921 5.303 1.322 1.00 0.00 O ATOM 70 CB PRO B 16 4.263 5.634 2.793 1.00 0.00 C ATOM 71 CG PRO B 16 3.975 5.199 4.188 1.00 0.00 C ATOM 72 CD PRO B 16 2.953 6.164 4.725 1.00 0.00 C ATOM 0 HA PRO B 16 3.056 7.009 1.551 1.00 0.00 H new ATOM 0 HB2 PRO B 16 4.592 4.797 2.177 1.00 0.00 H new ATOM 0 HB3 PRO B 16 5.057 6.381 2.767 1.00 0.00 H new ATOM 0 HG2 PRO B 16 3.594 4.178 4.207 1.00 0.00 H new ATOM 0 HG3 PRO B 16 4.880 5.213 4.795 1.00 0.00 H new ATOM 0 HD2 PRO B 16 2.242 5.667 5.385 1.00 0.00 H new ATOM 0 HD3 PRO B 16 3.420 6.962 5.302 1.00 0.00 H new ATOM 80 N ILE B 17 2.786 4.055 1.170 1.00 0.00 N ATOM 81 CA ILE B 17 2.146 2.961 0.454 1.00 0.00 C ATOM 82 C ILE B 17 3.044 1.730 0.482 1.00 0.00 C ATOM 83 O ILE B 17 4.262 1.846 0.609 1.00 0.00 O ATOM 84 CB ILE B 17 1.825 3.351 -1.012 1.00 0.00 C ATOM 85 CG1 ILE B 17 1.167 2.188 -1.769 1.00 0.00 C ATOM 86 CG2 ILE B 17 3.083 3.821 -1.734 1.00 0.00 C ATOM 87 CD1 ILE B 17 0.775 2.528 -3.192 1.00 0.00 C ATOM 0 H ILE B 17 3.779 3.909 1.350 1.00 0.00 H new ATOM 0 HA ILE B 17 1.203 2.737 0.953 1.00 0.00 H new ATOM 0 HB ILE B 17 1.114 4.177 -0.987 1.00 0.00 H new ATOM 0 HG12 ILE B 17 1.854 1.342 -1.784 1.00 0.00 H new ATOM 0 HG13 ILE B 17 0.279 1.868 -1.224 1.00 0.00 H new ATOM 0 HG21 ILE B 17 2.834 4.089 -2.761 1.00 0.00 H new ATOM 0 HG22 ILE B 17 3.494 4.691 -1.221 1.00 0.00 H new ATOM 0 HG23 ILE B 17 3.822 3.019 -1.737 1.00 0.00 H new ATOM 0 HD11 ILE B 17 0.317 1.657 -3.661 1.00 0.00 H new ATOM 0 HD12 ILE B 17 0.063 3.353 -3.186 1.00 0.00 H new ATOM 0 HD13 ILE B 17 1.662 2.818 -3.754 1.00 0.00 H new ATOM 99 N SER B 18 2.435 0.563 0.375 1.00 0.00 N ATOM 100 CA SER B 18 3.167 -0.695 0.390 1.00 0.00 C ATOM 101 C SER B 18 2.343 -1.801 -0.264 1.00 0.00 C ATOM 102 O SER B 18 1.308 -1.529 -0.877 1.00 0.00 O ATOM 103 CB SER B 18 3.538 -1.068 1.825 1.00 0.00 C ATOM 104 OG SER B 18 2.495 -0.726 2.723 1.00 0.00 O ATOM 0 H SER B 18 1.425 0.458 0.276 1.00 0.00 H new ATOM 0 HA SER B 18 4.086 -0.575 -0.184 1.00 0.00 H new ATOM 0 HB2 SER B 18 3.740 -2.137 1.886 1.00 0.00 H new ATOM 0 HB3 SER B 18 4.455 -0.553 2.113 1.00 0.00 H new ATOM 0 HG SER B 18 2.853 -0.670 3.634 1.00 0.00 H new ATOM 110 N PHE B 19 2.806 -3.041 -0.146 1.00 0.00 N ATOM 111 CA PHE B 19 2.117 -4.181 -0.744 1.00 0.00 C ATOM 112 C PHE B 19 2.101 -5.370 0.210 1.00 0.00 C ATOM 113 O PHE B 19 2.741 -5.346 1.262 1.00 0.00 O ATOM 114 CB PHE B 19 2.804 -4.611 -2.054 1.00 0.00 C ATOM 115 CG PHE B 19 2.874 -3.547 -3.120 1.00 0.00 C ATOM 116 CD1 PHE B 19 3.801 -2.518 -3.042 1.00 0.00 C ATOM 117 CD2 PHE B 19 2.024 -3.592 -4.213 1.00 0.00 C ATOM 118 CE1 PHE B 19 3.872 -1.552 -4.027 1.00 0.00 C ATOM 119 CE2 PHE B 19 2.092 -2.630 -5.203 1.00 0.00 C ATOM 120 CZ PHE B 19 3.016 -1.609 -5.109 1.00 0.00 C ATOM 0 H PHE B 19 3.658 -3.283 0.360 1.00 0.00 H new ATOM 0 HA PHE B 19 1.094 -3.867 -0.952 1.00 0.00 H new ATOM 0 HB2 PHE B 19 3.817 -4.939 -1.823 1.00 0.00 H new ATOM 0 HB3 PHE B 19 2.274 -5.473 -2.458 1.00 0.00 H new ATOM 0 HD1 PHE B 19 4.476 -2.471 -2.200 1.00 0.00 H new ATOM 0 HD2 PHE B 19 1.299 -4.389 -4.292 1.00 0.00 H new ATOM 0 HE1 PHE B 19 4.596 -0.754 -3.951 1.00 0.00 H new ATOM 0 HE2 PHE B 19 1.423 -2.677 -6.049 1.00 0.00 H new ATOM 0 HZ PHE B 19 3.069 -0.856 -5.881 1.00 0.00 H new ATOM 130 N TYR B 20 1.371 -6.405 -0.177 1.00 0.00 N ATOM 131 CA TYR B 20 1.269 -7.628 0.609 1.00 0.00 C ATOM 132 C TYR B 20 0.912 -8.793 -0.293 1.00 0.00 C ATOM 133 O TYR B 20 0.464 -8.594 -1.425 1.00 0.00 O ATOM 134 CB TYR B 20 0.236 -7.510 1.736 1.00 0.00 C ATOM 135 CG TYR B 20 -1.197 -7.320 1.275 1.00 0.00 C ATOM 136 CD1 TYR B 20 -1.990 -8.408 0.922 1.00 0.00 C ATOM 137 CD2 TYR B 20 -1.764 -6.056 1.214 1.00 0.00 C ATOM 138 CE1 TYR B 20 -3.300 -8.236 0.518 1.00 0.00 C ATOM 139 CE2 TYR B 20 -3.073 -5.876 0.814 1.00 0.00 C ATOM 140 CZ TYR B 20 -3.836 -6.968 0.466 1.00 0.00 C ATOM 141 OH TYR B 20 -5.139 -6.790 0.067 1.00 0.00 O ATOM 0 H TYR B 20 0.833 -6.422 -1.043 1.00 0.00 H new ATOM 0 HA TYR B 20 2.241 -7.799 1.072 1.00 0.00 H new ATOM 0 HB2 TYR B 20 0.288 -8.408 2.351 1.00 0.00 H new ATOM 0 HB3 TYR B 20 0.511 -6.670 2.374 1.00 0.00 H new ATOM 0 HD1 TYR B 20 -1.574 -9.404 0.965 1.00 0.00 H new ATOM 0 HD2 TYR B 20 -1.170 -5.196 1.485 1.00 0.00 H new ATOM 0 HE1 TYR B 20 -3.901 -9.091 0.244 1.00 0.00 H new ATOM 0 HE2 TYR B 20 -3.497 -4.883 0.774 1.00 0.00 H new ATOM 0 HH TYR B 20 -5.360 -5.835 0.087 1.00 0.00 H new ATOM 151 N GLY B 21 1.119 -9.993 0.215 1.00 0.00 N ATOM 152 CA GLY B 21 0.821 -11.193 -0.546 1.00 0.00 C ATOM 153 C GLY B 21 1.600 -11.257 -1.844 1.00 0.00 C ATOM 154 O GLY B 21 1.014 -11.617 -2.880 1.00 0.00 O ATOM 155 OXT GLY B 21 2.802 -10.922 -1.838 1.00 0.00 O ATOM 0 H GLY B 21 1.491 -10.164 1.149 1.00 0.00 H new ATOM 0 HA2 GLY B 21 1.052 -12.071 0.058 1.00 0.00 H new ATOM 0 HA3 GLY B 21 -0.247 -11.228 -0.763 1.00 0.00 H new TER 159 GLY B 21 ATOM 160 N GLY A 1 1.446 -3.021 3.698 1.00 0.00 N ATOM 161 CA GLY A 1 2.054 -3.545 4.901 1.00 0.00 C ATOM 162 C GLY A 1 3.556 -3.672 4.756 1.00 0.00 C ATOM 163 O GLY A 1 4.304 -3.407 5.694 1.00 0.00 O ATOM 0 H2 GLY A 1 0.417 -2.947 3.833 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.823 -2.890 5.741 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.626 -4.521 5.130 1.00 0.00 H new ATOM 167 N GLY A 2 3.993 -4.080 3.572 1.00 0.00 N ATOM 168 CA GLY A 2 5.407 -4.243 3.312 1.00 0.00 C ATOM 169 C GLY A 2 5.661 -4.624 1.877 1.00 0.00 C ATOM 170 O GLY A 2 5.159 -3.979 0.955 1.00 0.00 O ATOM 0 H GLY A 2 3.387 -4.302 2.782 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.930 -3.315 3.542 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.814 -5.010 3.971 1.00 0.00 H new ATOM 174 N ALA A 3 6.418 -5.682 1.695 1.00 0.00 N ATOM 175 CA ALA A 3 6.722 -6.186 0.367 1.00 0.00 C ATOM 176 C ALA A 3 5.718 -7.270 -0.005 1.00 0.00 C ATOM 177 O ALA A 3 5.425 -8.148 0.805 1.00 0.00 O ATOM 178 CB ALA A 3 8.143 -6.727 0.312 1.00 0.00 C ATOM 0 H ALA A 3 6.840 -6.217 2.454 1.00 0.00 H new ATOM 0 HA ALA A 3 6.648 -5.370 -0.352 1.00 0.00 H new ATOM 0 HB1 ALA A 3 8.352 -7.100 -0.691 1.00 0.00 H new ATOM 0 HB2 ALA A 3 8.845 -5.930 0.556 1.00 0.00 H new ATOM 0 HB3 ALA A 3 8.251 -7.539 1.031 1.00 0.00 H new ATOM 184 N GLY A 4 5.188 -7.205 -1.217 1.00 0.00 N ATOM 185 CA GLY A 4 4.221 -8.193 -1.647 1.00 0.00 C ATOM 186 C GLY A 4 3.790 -7.990 -3.082 1.00 0.00 C ATOM 187 O GLY A 4 4.611 -7.661 -3.939 1.00 0.00 O ATOM 0 H GLY A 4 5.409 -6.488 -1.908 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.649 -9.189 -1.536 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.347 -8.148 -0.998 1.00 0.00 H new ATOM 191 N HIS A 5 2.506 -8.188 -3.352 1.00 0.00 N ATOM 192 CA HIS A 5 1.979 -8.029 -4.703 1.00 0.00 C ATOM 193 C HIS A 5 0.756 -7.120 -4.715 1.00 0.00 C ATOM 194 O HIS A 5 0.635 -6.247 -5.571 1.00 0.00 O ATOM 195 CB HIS A 5 1.618 -9.388 -5.317 1.00 0.00 C ATOM 196 CG HIS A 5 2.783 -10.321 -5.466 1.00 0.00 C ATOM 197 ND1 HIS A 5 3.346 -11.003 -4.410 1.00 0.00 N ATOM 198 CD2 HIS A 5 3.504 -10.668 -6.557 1.00 0.00 C ATOM 199 CE1 HIS A 5 4.361 -11.723 -4.839 1.00 0.00 C ATOM 200 NE2 HIS A 5 4.481 -11.540 -6.141 1.00 0.00 N ATOM 0 H HIS A 5 1.811 -8.458 -2.656 1.00 0.00 H new ATOM 0 HA HIS A 5 2.763 -7.568 -5.303 1.00 0.00 H new ATOM 0 HB2 HIS A 5 0.861 -9.866 -4.696 1.00 0.00 H new ATOM 0 HB3 HIS A 5 1.170 -9.224 -6.297 1.00 0.00 H new ATOM 0 HD1 HIS A 5 3.025 -10.957 -3.443 1.00 0.00 H new ATOM 0 HD2 HIS A 5 3.342 -10.323 -7.568 1.00 0.00 H new ATOM 0 HE1 HIS A 5 4.989 -12.356 -4.229 1.00 0.00 H new ATOM 209 N VAL A 6 -0.148 -7.325 -3.766 1.00 0.00 N ATOM 210 CA VAL A 6 -1.354 -6.513 -3.681 1.00 0.00 C ATOM 211 C VAL A 6 -1.068 -5.234 -2.901 1.00 0.00 C ATOM 212 O VAL A 6 -0.580 -5.288 -1.774 1.00 0.00 O ATOM 213 CB VAL A 6 -2.510 -7.281 -3.003 1.00 0.00 C ATOM 214 CG1 VAL A 6 -3.809 -6.493 -3.093 1.00 0.00 C ATOM 215 CG2 VAL A 6 -2.675 -8.661 -3.623 1.00 0.00 C ATOM 0 H VAL A 6 -0.069 -8.044 -3.047 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.659 -6.267 -4.698 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.262 -7.407 -1.949 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.609 -7.053 -2.609 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.687 -5.531 -2.595 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -4.063 -6.329 -4.140 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -3.494 -9.185 -3.131 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -2.896 -8.559 -4.685 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.753 -9.229 -3.497 1.00 0.00 H new ATOM 225 N PRO A 7 -1.344 -4.067 -3.496 1.00 0.00 N ATOM 226 CA PRO A 7 -1.091 -2.776 -2.850 1.00 0.00 C ATOM 227 C PRO A 7 -2.005 -2.511 -1.654 1.00 0.00 C ATOM 228 O PRO A 7 -3.230 -2.515 -1.773 1.00 0.00 O ATOM 229 CB PRO A 7 -1.355 -1.760 -3.964 1.00 0.00 C ATOM 230 CG PRO A 7 -2.265 -2.456 -4.917 1.00 0.00 C ATOM 231 CD PRO A 7 -1.902 -3.912 -4.851 1.00 0.00 C ATOM 0 HA PRO A 7 -0.083 -2.729 -2.437 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -1.815 -0.854 -3.570 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.428 -1.460 -4.452 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -3.309 -2.302 -4.643 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.141 -2.069 -5.928 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -2.773 -4.550 -5.002 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -1.175 -4.179 -5.618 1.00 0.00 H new ATOM 239 N GLU A 8 -1.391 -2.254 -0.507 1.00 0.00 N ATOM 240 CA GLU A 8 -2.124 -1.955 0.718 1.00 0.00 C ATOM 241 C GLU A 8 -2.047 -0.465 1.020 1.00 0.00 C ATOM 242 O GLU A 8 -1.563 -0.050 2.073 1.00 0.00 O ATOM 243 CB GLU A 8 -1.586 -2.772 1.898 1.00 0.00 C ATOM 244 CG GLU A 8 -0.091 -3.037 1.831 1.00 0.00 C ATOM 245 CD GLU A 8 0.462 -3.666 3.094 1.00 0.00 C ATOM 246 OE1 GLU A 8 -0.009 -4.748 3.500 1.00 0.00 O ATOM 0 H GLU A 8 -0.377 -2.247 -0.398 1.00 0.00 H new ATOM 0 HA GLU A 8 -3.168 -2.233 0.570 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -1.811 -2.245 2.825 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.113 -3.725 1.938 1.00 0.00 H new ATOM 0 HG2 GLU A 8 0.118 -3.692 0.985 1.00 0.00 H new ATOM 0 HG3 GLU A 8 0.430 -2.098 1.643 1.00 0.00 H new ATOM 253 N TYR A 9 -2.516 0.333 0.077 1.00 0.00 N ATOM 254 CA TYR A 9 -2.505 1.779 0.223 1.00 0.00 C ATOM 255 C TYR A 9 -3.674 2.264 1.072 1.00 0.00 C ATOM 256 O TYR A 9 -4.759 1.684 1.049 1.00 0.00 O ATOM 257 CB TYR A 9 -2.506 2.473 -1.147 1.00 0.00 C ATOM 258 CG TYR A 9 -3.413 1.842 -2.189 1.00 0.00 C ATOM 259 CD1 TYR A 9 -4.759 1.602 -1.935 1.00 0.00 C ATOM 260 CD2 TYR A 9 -2.912 1.487 -3.435 1.00 0.00 C ATOM 261 CE1 TYR A 9 -5.576 1.028 -2.889 1.00 0.00 C ATOM 262 CE2 TYR A 9 -3.724 0.914 -4.395 1.00 0.00 C ATOM 263 CZ TYR A 9 -5.053 0.685 -4.117 1.00 0.00 C ATOM 264 OH TYR A 9 -5.862 0.112 -5.071 1.00 0.00 O ATOM 0 H TYR A 9 -2.911 0.002 -0.803 1.00 0.00 H new ATOM 0 HA TYR A 9 -1.584 2.046 0.740 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -2.804 3.512 -1.010 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -1.487 2.482 -1.533 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -5.173 1.869 -0.974 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -1.870 1.662 -3.657 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -6.619 0.849 -2.674 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -3.318 0.647 -5.359 1.00 0.00 H new ATOM 0 HH TYR A 9 -5.338 -0.067 -5.880 1.00 0.00 H new ATOM 274 N PHE A 10 -3.435 3.331 1.814 1.00 0.00 N ATOM 275 CA PHE A 10 -4.442 3.924 2.674 1.00 0.00 C ATOM 276 C PHE A 10 -4.039 5.356 2.979 1.00 0.00 C ATOM 277 O PHE A 10 -4.862 6.273 2.790 1.00 0.00 O ATOM 278 CB PHE A 10 -4.585 3.124 3.974 1.00 0.00 C ATOM 279 CG PHE A 10 -5.673 3.629 4.881 1.00 0.00 C ATOM 280 CD1 PHE A 10 -6.955 3.846 4.397 1.00 0.00 C ATOM 281 CD2 PHE A 10 -5.414 3.889 6.217 1.00 0.00 C ATOM 282 CE1 PHE A 10 -7.955 4.311 5.229 1.00 0.00 C ATOM 283 CE2 PHE A 10 -6.411 4.355 7.054 1.00 0.00 C ATOM 284 CZ PHE A 10 -7.683 4.566 6.558 1.00 0.00 C ATOM 285 OXT PHE A 10 -2.868 5.568 3.351 1.00 0.00 O ATOM 0 H PHE A 10 -2.535 3.811 1.837 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.406 3.910 2.166 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.785 2.081 3.728 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -3.637 3.149 4.511 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -7.174 3.649 3.358 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -4.421 3.726 6.609 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -8.949 4.475 4.840 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -6.196 4.554 8.094 1.00 0.00 H new ATOM 0 HZ PHE A 10 -8.464 4.930 7.209 1.00 0.00 H new TER 295 PHE A 10