USER MOD reduce.3.24.130724 H: found=0, std=0, add=138, rem=0, adj=4 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 H2 : A 1 GLY N : A 8 GLU CD :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc=-0.00482 (180deg=-0.00482) USER MOD Single : A 5 HIS : no HD1:sc= -0.502 X(o=-0.5,f=-0.059) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : B 15 THR OG1 : rot 162:sc= 1.1 USER MOD Single : B 18 SER OG : rot 180:sc= 0.0712 USER MOD Single : B 20 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL B 11 2.489 10.566 5.053 1.00 0.00 N ATOM 2 CA VAL B 11 1.481 9.546 5.423 1.00 0.00 C ATOM 3 C VAL B 11 0.233 9.742 4.580 1.00 0.00 C ATOM 4 O VAL B 11 -0.241 10.866 4.436 1.00 0.00 O ATOM 5 CB VAL B 11 1.110 9.636 6.921 1.00 0.00 C ATOM 6 CG1 VAL B 11 0.141 8.528 7.309 1.00 0.00 C ATOM 7 CG2 VAL B 11 2.361 9.582 7.787 1.00 0.00 C ATOM 0 HA VAL B 11 1.910 8.561 5.238 1.00 0.00 H new ATOM 0 HB VAL B 11 0.615 10.592 7.090 1.00 0.00 H new ATOM 0 HG11 VAL B 11 -0.104 8.613 8.368 1.00 0.00 H new ATOM 0 HG12 VAL B 11 -0.770 8.617 6.717 1.00 0.00 H new ATOM 0 HG13 VAL B 11 0.602 7.559 7.121 1.00 0.00 H new ATOM 0 HG21 VAL B 11 2.079 9.647 8.838 1.00 0.00 H new ATOM 0 HG22 VAL B 11 2.886 8.644 7.609 1.00 0.00 H new ATOM 0 HG23 VAL B 11 3.015 10.417 7.535 1.00 0.00 H new ATOM 19 N GLY B 12 -0.280 8.659 4.010 1.00 0.00 N ATOM 20 CA GLY B 12 -1.454 8.760 3.169 1.00 0.00 C ATOM 21 C GLY B 12 -1.123 9.418 1.849 1.00 0.00 C ATOM 22 O GLY B 12 -0.280 8.922 1.101 1.00 0.00 O ATOM 0 H GLY B 12 0.095 7.716 4.115 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -1.864 7.766 2.991 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -2.225 9.335 3.682 1.00 0.00 H new ATOM 26 N ILE B 13 -1.765 10.543 1.575 1.00 0.00 N ATOM 27 CA ILE B 13 -1.515 11.282 0.348 1.00 0.00 C ATOM 28 C ILE B 13 -0.087 11.826 0.333 1.00 0.00 C ATOM 29 O ILE B 13 0.416 12.308 1.350 1.00 0.00 O ATOM 30 CB ILE B 13 -2.518 12.444 0.166 1.00 0.00 C ATOM 31 CG1 ILE B 13 -2.518 13.359 1.398 1.00 0.00 C ATOM 32 CG2 ILE B 13 -3.914 11.898 -0.100 1.00 0.00 C ATOM 33 CD1 ILE B 13 -3.427 14.563 1.266 1.00 0.00 C ATOM 0 H ILE B 13 -2.464 10.964 2.187 1.00 0.00 H new ATOM 0 HA ILE B 13 -1.647 10.588 -0.482 1.00 0.00 H new ATOM 0 HB ILE B 13 -2.209 13.037 -0.695 1.00 0.00 H new ATOM 0 HG12 ILE B 13 -2.823 12.779 2.269 1.00 0.00 H new ATOM 0 HG13 ILE B 13 -1.500 13.703 1.584 1.00 0.00 H new ATOM 0 HG21 ILE B 13 -4.611 12.727 -0.226 1.00 0.00 H new ATOM 0 HG22 ILE B 13 -3.901 11.293 -1.007 1.00 0.00 H new ATOM 0 HG23 ILE B 13 -4.231 11.283 0.742 1.00 0.00 H new ATOM 0 HD11 ILE B 13 -3.373 15.161 2.176 1.00 0.00 H new ATOM 0 HD12 ILE B 13 -3.110 15.167 0.415 1.00 0.00 H new ATOM 0 HD13 ILE B 13 -4.453 14.229 1.112 1.00 0.00 H new ATOM 45 N GLY B 14 0.564 11.731 -0.819 1.00 0.00 N ATOM 46 CA GLY B 14 1.929 12.207 -0.941 1.00 0.00 C ATOM 47 C GLY B 14 2.913 11.321 -0.207 1.00 0.00 C ATOM 48 O GLY B 14 3.853 11.801 0.425 1.00 0.00 O ATOM 0 H GLY B 14 0.171 11.333 -1.672 1.00 0.00 H new ATOM 0 HA2 GLY B 14 2.202 12.255 -1.995 1.00 0.00 H new ATOM 0 HA3 GLY B 14 1.994 13.222 -0.549 1.00 0.00 H new ATOM 52 N THR B 15 2.689 10.023 -0.289 1.00 0.00 N ATOM 53 CA THR B 15 3.546 9.045 0.363 1.00 0.00 C ATOM 54 C THR B 15 3.431 7.696 -0.345 1.00 0.00 C ATOM 55 O THR B 15 2.330 7.182 -0.532 1.00 0.00 O ATOM 56 CB THR B 15 3.169 8.880 1.855 1.00 0.00 C ATOM 57 OG1 THR B 15 3.289 10.140 2.534 1.00 0.00 O ATOM 58 CG2 THR B 15 4.057 7.851 2.542 1.00 0.00 C ATOM 0 H THR B 15 1.911 9.616 -0.807 1.00 0.00 H new ATOM 0 HA THR B 15 4.573 9.404 0.304 1.00 0.00 H new ATOM 0 HB THR B 15 2.137 8.531 1.901 1.00 0.00 H new ATOM 0 HG1 THR B 15 2.790 10.106 3.377 1.00 0.00 H new ATOM 0 HG21 THR B 15 3.766 7.760 3.588 1.00 0.00 H new ATOM 0 HG22 THR B 15 3.944 6.886 2.048 1.00 0.00 H new ATOM 0 HG23 THR B 15 5.097 8.170 2.482 1.00 0.00 H new ATOM 66 N PRO B 16 4.568 7.114 -0.761 1.00 0.00 N ATOM 67 CA PRO B 16 4.585 5.825 -1.456 1.00 0.00 C ATOM 68 C PRO B 16 4.149 4.682 -0.545 1.00 0.00 C ATOM 69 O PRO B 16 4.850 4.328 0.405 1.00 0.00 O ATOM 70 CB PRO B 16 6.053 5.646 -1.874 1.00 0.00 C ATOM 71 CG PRO B 16 6.682 6.989 -1.702 1.00 0.00 C ATOM 72 CD PRO B 16 5.920 7.662 -0.599 1.00 0.00 C ATOM 0 HA PRO B 16 3.893 5.810 -2.298 1.00 0.00 H new ATOM 0 HB2 PRO B 16 6.549 4.898 -1.255 1.00 0.00 H new ATOM 0 HB3 PRO B 16 6.129 5.306 -2.907 1.00 0.00 H new ATOM 0 HG2 PRO B 16 7.738 6.896 -1.447 1.00 0.00 H new ATOM 0 HG3 PRO B 16 6.627 7.567 -2.624 1.00 0.00 H new ATOM 0 HD2 PRO B 16 6.336 7.430 0.381 1.00 0.00 H new ATOM 0 HD3 PRO B 16 5.932 8.747 -0.702 1.00 0.00 H new ATOM 80 N ILE B 17 2.991 4.114 -0.838 1.00 0.00 N ATOM 81 CA ILE B 17 2.458 3.015 -0.051 1.00 0.00 C ATOM 82 C ILE B 17 2.985 1.678 -0.560 1.00 0.00 C ATOM 83 O ILE B 17 3.085 1.457 -1.767 1.00 0.00 O ATOM 84 CB ILE B 17 0.914 3.004 -0.058 1.00 0.00 C ATOM 85 CG1 ILE B 17 0.378 2.973 -1.495 1.00 0.00 C ATOM 86 CG2 ILE B 17 0.379 4.218 0.690 1.00 0.00 C ATOM 87 CD1 ILE B 17 -1.132 2.902 -1.584 1.00 0.00 C ATOM 0 H ILE B 17 2.400 4.398 -1.619 1.00 0.00 H new ATOM 0 HA ILE B 17 2.793 3.164 0.975 1.00 0.00 H new ATOM 0 HB ILE B 17 0.570 2.103 0.449 1.00 0.00 H new ATOM 0 HG12 ILE B 17 0.722 3.864 -2.020 1.00 0.00 H new ATOM 0 HG13 ILE B 17 0.804 2.114 -2.013 1.00 0.00 H new ATOM 0 HG21 ILE B 17 -0.711 4.201 0.679 1.00 0.00 H new ATOM 0 HG22 ILE B 17 0.732 4.195 1.721 1.00 0.00 H new ATOM 0 HG23 ILE B 17 0.732 5.128 0.206 1.00 0.00 H new ATOM 0 HD11 ILE B 17 -1.434 2.884 -2.631 1.00 0.00 H new ATOM 0 HD12 ILE B 17 -1.484 1.997 -1.089 1.00 0.00 H new ATOM 0 HD13 ILE B 17 -1.567 3.774 -1.096 1.00 0.00 H new ATOM 99 N SER B 18 3.326 0.795 0.364 1.00 0.00 N ATOM 100 CA SER B 18 3.841 -0.516 0.013 1.00 0.00 C ATOM 101 C SER B 18 2.701 -1.475 -0.330 1.00 0.00 C ATOM 102 O SER B 18 1.541 -1.069 -0.411 1.00 0.00 O ATOM 103 CB SER B 18 4.683 -1.055 1.164 1.00 0.00 C ATOM 104 OG SER B 18 4.148 -0.650 2.414 1.00 0.00 O ATOM 0 H SER B 18 3.255 0.965 1.367 1.00 0.00 H new ATOM 0 HA SER B 18 4.470 -0.427 -0.873 1.00 0.00 H new ATOM 0 HB2 SER B 18 4.720 -2.143 1.115 1.00 0.00 H new ATOM 0 HB3 SER B 18 5.708 -0.697 1.069 1.00 0.00 H new ATOM 0 HG SER B 18 4.702 -1.008 3.139 1.00 0.00 H new ATOM 110 N PHE B 19 3.032 -2.742 -0.544 1.00 0.00 N ATOM 111 CA PHE B 19 2.035 -3.747 -0.895 1.00 0.00 C ATOM 112 C PHE B 19 2.290 -5.046 -0.145 1.00 0.00 C ATOM 113 O PHE B 19 3.255 -5.163 0.615 1.00 0.00 O ATOM 114 CB PHE B 19 2.057 -4.037 -2.407 1.00 0.00 C ATOM 115 CG PHE B 19 1.798 -2.844 -3.289 1.00 0.00 C ATOM 116 CD1 PHE B 19 2.799 -1.920 -3.549 1.00 0.00 C ATOM 117 CD2 PHE B 19 0.557 -2.659 -3.874 1.00 0.00 C ATOM 118 CE1 PHE B 19 2.564 -0.833 -4.368 1.00 0.00 C ATOM 119 CE2 PHE B 19 0.316 -1.575 -4.696 1.00 0.00 C ATOM 120 CZ PHE B 19 1.320 -0.661 -4.942 1.00 0.00 C ATOM 0 H PHE B 19 3.985 -3.099 -0.481 1.00 0.00 H new ATOM 0 HA PHE B 19 1.060 -3.349 -0.615 1.00 0.00 H new ATOM 0 HB2 PHE B 19 3.029 -4.457 -2.667 1.00 0.00 H new ATOM 0 HB3 PHE B 19 1.310 -4.800 -2.626 1.00 0.00 H new ATOM 0 HD1 PHE B 19 3.775 -2.052 -3.105 1.00 0.00 H new ATOM 0 HD2 PHE B 19 -0.233 -3.371 -3.685 1.00 0.00 H new ATOM 0 HE1 PHE B 19 3.352 -0.119 -4.559 1.00 0.00 H new ATOM 0 HE2 PHE B 19 -0.657 -1.443 -5.146 1.00 0.00 H new ATOM 0 HZ PHE B 19 1.133 0.188 -5.583 1.00 0.00 H new ATOM 130 N TYR B 20 1.418 -6.012 -0.378 1.00 0.00 N ATOM 131 CA TYR B 20 1.515 -7.329 0.236 1.00 0.00 C ATOM 132 C TYR B 20 0.628 -8.308 -0.505 1.00 0.00 C ATOM 133 O TYR B 20 -0.281 -7.901 -1.231 1.00 0.00 O ATOM 134 CB TYR B 20 1.133 -7.307 1.720 1.00 0.00 C ATOM 135 CG TYR B 20 -0.295 -6.883 2.005 1.00 0.00 C ATOM 136 CD1 TYR B 20 -1.328 -7.813 2.040 1.00 0.00 C ATOM 137 CD2 TYR B 20 -0.604 -5.557 2.262 1.00 0.00 C ATOM 138 CE1 TYR B 20 -2.626 -7.428 2.316 1.00 0.00 C ATOM 139 CE2 TYR B 20 -1.898 -5.163 2.541 1.00 0.00 C ATOM 140 CZ TYR B 20 -2.905 -6.102 2.566 1.00 0.00 C ATOM 141 OH TYR B 20 -4.195 -5.713 2.845 1.00 0.00 O ATOM 0 H TYR B 20 0.618 -5.906 -1.002 1.00 0.00 H new ATOM 0 HA TYR B 20 2.556 -7.644 0.170 1.00 0.00 H new ATOM 0 HB2 TYR B 20 1.291 -8.302 2.136 1.00 0.00 H new ATOM 0 HB3 TYR B 20 1.809 -6.631 2.244 1.00 0.00 H new ATOM 0 HD1 TYR B 20 -1.112 -8.854 1.848 1.00 0.00 H new ATOM 0 HD2 TYR B 20 0.182 -4.817 2.244 1.00 0.00 H new ATOM 0 HE1 TYR B 20 -3.418 -8.162 2.336 1.00 0.00 H new ATOM 0 HE2 TYR B 20 -2.119 -4.124 2.738 1.00 0.00 H new ATOM 0 HH TYR B 20 -4.219 -4.745 2.998 1.00 0.00 H new ATOM 151 N GLY B 21 0.909 -9.584 -0.319 1.00 0.00 N ATOM 152 CA GLY B 21 0.140 -10.628 -0.971 1.00 0.00 C ATOM 153 C GLY B 21 0.134 -10.486 -2.479 1.00 0.00 C ATOM 154 O GLY B 21 -0.959 -10.524 -3.076 1.00 0.00 O ATOM 155 OXT GLY B 21 1.222 -10.316 -3.068 1.00 0.00 O ATOM 0 H GLY B 21 1.664 -9.923 0.278 1.00 0.00 H new ATOM 0 HA2 GLY B 21 0.552 -11.601 -0.702 1.00 0.00 H new ATOM 0 HA3 GLY B 21 -0.886 -10.604 -0.603 1.00 0.00 H new TER 159 GLY B 21 ATOM 160 N GLY A 1 3.489 -3.676 3.128 1.00 0.00 N ATOM 161 CA GLY A 1 4.762 -3.916 3.781 1.00 0.00 C ATOM 162 C GLY A 1 5.931 -3.858 2.820 1.00 0.00 C ATOM 163 O GLY A 1 6.993 -3.338 3.154 1.00 0.00 O ATOM 0 H3 GLY A 1 2.724 -3.727 3.830 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.907 -3.176 4.568 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.740 -4.894 4.262 1.00 0.00 H new ATOM 167 N GLY A 2 5.736 -4.394 1.625 1.00 0.00 N ATOM 168 CA GLY A 2 6.787 -4.403 0.630 1.00 0.00 C ATOM 169 C GLY A 2 6.261 -4.809 -0.719 1.00 0.00 C ATOM 170 O GLY A 2 5.271 -4.258 -1.196 1.00 0.00 O ATOM 0 H GLY A 2 4.862 -4.826 1.325 1.00 0.00 H new ATOM 0 HA2 GLY A 2 7.236 -3.412 0.564 1.00 0.00 H new ATOM 0 HA3 GLY A 2 7.575 -5.091 0.937 1.00 0.00 H new ATOM 174 N ALA A 3 6.911 -5.779 -1.321 1.00 0.00 N ATOM 175 CA ALA A 3 6.493 -6.284 -2.618 1.00 0.00 C ATOM 176 C ALA A 3 5.256 -7.162 -2.459 1.00 0.00 C ATOM 177 O ALA A 3 5.204 -8.011 -1.570 1.00 0.00 O ATOM 178 CB ALA A 3 7.623 -7.063 -3.276 1.00 0.00 C ATOM 0 H ALA A 3 7.736 -6.239 -0.935 1.00 0.00 H new ATOM 0 HA ALA A 3 6.243 -5.440 -3.261 1.00 0.00 H new ATOM 0 HB1 ALA A 3 7.292 -7.434 -4.246 1.00 0.00 H new ATOM 0 HB2 ALA A 3 8.485 -6.409 -3.412 1.00 0.00 H new ATOM 0 HB3 ALA A 3 7.902 -7.904 -2.642 1.00 0.00 H new ATOM 184 N GLY A 4 4.264 -6.950 -3.310 1.00 0.00 N ATOM 185 CA GLY A 4 3.046 -7.730 -3.237 1.00 0.00 C ATOM 186 C GLY A 4 2.035 -7.296 -4.275 1.00 0.00 C ATOM 187 O GLY A 4 2.407 -6.934 -5.394 1.00 0.00 O ATOM 0 H GLY A 4 4.281 -6.250 -4.052 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.281 -8.785 -3.378 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.611 -7.631 -2.243 1.00 0.00 H new ATOM 191 N HIS A 5 0.757 -7.329 -3.918 1.00 0.00 N ATOM 192 CA HIS A 5 -0.298 -6.934 -4.845 1.00 0.00 C ATOM 193 C HIS A 5 -1.278 -5.977 -4.179 1.00 0.00 C ATOM 194 O HIS A 5 -1.669 -4.971 -4.768 1.00 0.00 O ATOM 195 CB HIS A 5 -1.053 -8.159 -5.378 1.00 0.00 C ATOM 196 CG HIS A 5 -0.174 -9.179 -6.037 1.00 0.00 C ATOM 197 ND1 HIS A 5 0.766 -8.861 -6.994 1.00 0.00 N ATOM 198 CD2 HIS A 5 -0.096 -10.519 -5.871 1.00 0.00 C ATOM 199 CE1 HIS A 5 1.382 -9.961 -7.385 1.00 0.00 C ATOM 200 NE2 HIS A 5 0.880 -10.984 -6.719 1.00 0.00 N ATOM 0 H HIS A 5 0.427 -7.623 -2.999 1.00 0.00 H new ATOM 0 HA HIS A 5 0.178 -6.425 -5.683 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -1.585 -8.632 -4.553 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -1.805 -7.826 -6.093 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -0.692 -11.115 -5.195 1.00 0.00 H new ATOM 0 HE1 HIS A 5 2.166 -10.015 -8.126 1.00 0.00 H new ATOM 0 HE2 HIS A 5 1.168 -11.957 -6.817 1.00 0.00 H new ATOM 209 N VAL A 6 -1.671 -6.289 -2.953 1.00 0.00 N ATOM 210 CA VAL A 6 -2.602 -5.447 -2.216 1.00 0.00 C ATOM 211 C VAL A 6 -1.844 -4.331 -1.504 1.00 0.00 C ATOM 212 O VAL A 6 -0.895 -4.594 -0.771 1.00 0.00 O ATOM 213 CB VAL A 6 -3.408 -6.265 -1.182 1.00 0.00 C ATOM 214 CG1 VAL A 6 -4.511 -5.417 -0.564 1.00 0.00 C ATOM 215 CG2 VAL A 6 -3.988 -7.519 -1.821 1.00 0.00 C ATOM 0 H VAL A 6 -1.360 -7.119 -2.448 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.302 -5.019 -2.933 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.728 -6.571 -0.387 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.065 -6.013 0.161 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.070 -4.555 -0.063 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.188 -5.075 -1.346 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -4.551 -8.080 -1.075 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -4.650 -7.237 -2.640 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -3.178 -8.139 -2.206 1.00 0.00 H new ATOM 225 N PRO A 7 -2.239 -3.070 -1.725 1.00 0.00 N ATOM 226 CA PRO A 7 -1.580 -1.910 -1.113 1.00 0.00 C ATOM 227 C PRO A 7 -1.776 -1.843 0.400 1.00 0.00 C ATOM 228 O PRO A 7 -2.867 -2.103 0.911 1.00 0.00 O ATOM 229 CB PRO A 7 -2.254 -0.704 -1.784 1.00 0.00 C ATOM 230 CG PRO A 7 -2.982 -1.256 -2.964 1.00 0.00 C ATOM 231 CD PRO A 7 -3.344 -2.666 -2.603 1.00 0.00 C ATOM 0 HA PRO A 7 -0.501 -1.951 -1.258 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.940 -0.206 -1.098 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -1.516 0.037 -2.090 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -3.873 -0.668 -3.183 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.356 -1.230 -3.856 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.306 -2.719 -2.093 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.415 -3.304 -3.484 1.00 0.00 H new ATOM 239 N GLU A 8 -0.715 -1.471 1.107 1.00 0.00 N ATOM 240 CA GLU A 8 -0.752 -1.336 2.558 1.00 0.00 C ATOM 241 C GLU A 8 -1.328 0.018 2.946 1.00 0.00 C ATOM 242 O GLU A 8 -0.681 0.818 3.622 1.00 0.00 O ATOM 243 CB GLU A 8 0.646 -1.507 3.160 1.00 0.00 C ATOM 244 CG GLU A 8 1.181 -2.922 3.049 1.00 0.00 C ATOM 245 CD GLU A 8 2.485 -3.124 3.795 1.00 0.00 C ATOM 246 OE1 GLU A 8 2.558 -2.790 4.995 1.00 0.00 O ATOM 0 H GLU A 8 0.192 -1.255 0.692 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.394 -2.122 2.956 1.00 0.00 H new ATOM 0 HB2 GLU A 8 1.335 -0.826 2.660 1.00 0.00 H new ATOM 0 HB3 GLU A 8 0.619 -1.218 4.211 1.00 0.00 H new ATOM 0 HG2 GLU A 8 0.436 -3.617 3.436 1.00 0.00 H new ATOM 0 HG3 GLU A 8 1.329 -3.167 1.997 1.00 0.00 H new ATOM 253 N TYR A 9 -2.545 0.268 2.500 1.00 0.00 N ATOM 254 CA TYR A 9 -3.226 1.522 2.778 1.00 0.00 C ATOM 255 C TYR A 9 -4.728 1.351 2.625 1.00 0.00 C ATOM 256 O TYR A 9 -5.194 0.410 1.980 1.00 0.00 O ATOM 257 CB TYR A 9 -2.720 2.626 1.842 1.00 0.00 C ATOM 258 CG TYR A 9 -3.266 4.004 2.148 1.00 0.00 C ATOM 259 CD1 TYR A 9 -3.103 4.573 3.405 1.00 0.00 C ATOM 260 CD2 TYR A 9 -3.948 4.732 1.181 1.00 0.00 C ATOM 261 CE1 TYR A 9 -3.605 5.828 3.690 1.00 0.00 C ATOM 262 CE2 TYR A 9 -4.451 5.989 1.459 1.00 0.00 C ATOM 263 CZ TYR A 9 -4.278 6.531 2.714 1.00 0.00 C ATOM 264 OH TYR A 9 -4.780 7.781 2.996 1.00 0.00 O ATOM 0 H TYR A 9 -3.088 -0.387 1.938 1.00 0.00 H new ATOM 0 HA TYR A 9 -3.009 1.813 3.806 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -1.632 2.660 1.895 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -2.981 2.364 0.817 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -2.575 4.025 4.172 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -4.087 4.309 0.197 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -3.471 6.256 4.672 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -4.977 6.544 0.696 1.00 0.00 H new ATOM 0 HH TYR A 9 -5.225 8.142 2.201 1.00 0.00 H new ATOM 274 N PHE A 10 -5.465 2.268 3.219 1.00 0.00 N ATOM 275 CA PHE A 10 -6.915 2.265 3.175 1.00 0.00 C ATOM 276 C PHE A 10 -7.409 3.668 3.498 1.00 0.00 C ATOM 277 O PHE A 10 -8.579 3.978 3.203 1.00 0.00 O ATOM 278 CB PHE A 10 -7.475 1.251 4.183 1.00 0.00 C ATOM 279 CG PHE A 10 -8.966 1.065 4.107 1.00 0.00 C ATOM 280 CD1 PHE A 10 -9.584 0.779 2.899 1.00 0.00 C ATOM 281 CD2 PHE A 10 -9.748 1.173 5.246 1.00 0.00 C ATOM 282 CE1 PHE A 10 -10.953 0.606 2.830 1.00 0.00 C ATOM 283 CE2 PHE A 10 -11.117 1.000 5.183 1.00 0.00 C ATOM 284 CZ PHE A 10 -11.721 0.717 3.973 1.00 0.00 C ATOM 285 OXT PHE A 10 -6.597 4.455 4.035 1.00 0.00 O ATOM 0 H PHE A 10 -5.071 3.044 3.751 1.00 0.00 H new ATOM 0 HA PHE A 10 -7.258 1.974 2.182 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -6.991 0.288 4.020 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -7.211 1.573 5.190 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -8.989 0.691 2.002 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -9.281 1.395 6.194 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -11.423 0.384 1.883 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -11.715 1.086 6.079 1.00 0.00 H new ATOM 0 HZ PHE A 10 -12.791 0.583 3.921 1.00 0.00 H new TER 295 PHE A 10