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 9 TYR OH : rot -57:sc= 0.125 USER MOD Set 1.2: B 15 THR OG1 : rot 171:sc= 1.67 USER MOD Set 2.1: A 1 GLY N :NH3+ 180:sc= -0.605 (180deg=0) USER MOD Set 2.2: B 18 SER OG : rot -160:sc= -0.609 USER MOD Single : A 5 HIS : no HE2:sc= -0.373! C(o=-0.37!,f=-7.3!) USER MOD Single : B 20 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL B 11 3.060 11.759 -1.774 1.00 0.00 N ATOM 2 CA VAL B 11 2.411 12.593 -2.813 1.00 0.00 C ATOM 3 C VAL B 11 1.023 12.045 -3.096 1.00 0.00 C ATOM 4 O VAL B 11 0.846 10.831 -3.161 1.00 0.00 O ATOM 5 CB VAL B 11 3.237 12.608 -4.121 1.00 0.00 C ATOM 6 CG1 VAL B 11 2.619 13.547 -5.147 1.00 0.00 C ATOM 7 CG2 VAL B 11 4.680 12.999 -3.837 1.00 0.00 C ATOM 0 HA VAL B 11 2.346 13.616 -2.443 1.00 0.00 H new ATOM 0 HB VAL B 11 3.227 11.601 -4.538 1.00 0.00 H new ATOM 0 HG11 VAL B 11 3.220 13.538 -6.057 1.00 0.00 H new ATOM 0 HG12 VAL B 11 1.606 13.218 -5.378 1.00 0.00 H new ATOM 0 HG13 VAL B 11 2.588 14.559 -4.742 1.00 0.00 H new ATOM 0 HG21 VAL B 11 5.246 13.004 -4.769 1.00 0.00 H new ATOM 0 HG22 VAL B 11 4.707 13.993 -3.391 1.00 0.00 H new ATOM 0 HG23 VAL B 11 5.123 12.280 -3.148 1.00 0.00 H new ATOM 19 N GLY B 12 0.042 12.930 -3.225 1.00 0.00 N ATOM 20 CA GLY B 12 -1.323 12.496 -3.457 1.00 0.00 C ATOM 21 C GLY B 12 -1.941 11.983 -2.177 1.00 0.00 C ATOM 22 O GLY B 12 -2.606 12.727 -1.460 1.00 0.00 O ATOM 0 H GLY B 12 0.167 13.941 -3.173 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -1.913 13.326 -3.846 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -1.338 11.712 -4.214 1.00 0.00 H new ATOM 26 N ILE B 13 -1.676 10.726 -1.865 1.00 0.00 N ATOM 27 CA ILE B 13 -2.167 10.128 -0.637 1.00 0.00 C ATOM 28 C ILE B 13 -1.215 10.468 0.505 1.00 0.00 C ATOM 29 O ILE B 13 0.007 10.496 0.316 1.00 0.00 O ATOM 30 CB ILE B 13 -2.343 8.587 -0.737 1.00 0.00 C ATOM 31 CG1 ILE B 13 -1.011 7.868 -1.027 1.00 0.00 C ATOM 32 CG2 ILE B 13 -3.383 8.242 -1.795 1.00 0.00 C ATOM 33 CD1 ILE B 13 -0.541 7.953 -2.467 1.00 0.00 C ATOM 0 H ILE B 13 -1.122 10.099 -2.448 1.00 0.00 H new ATOM 0 HA ILE B 13 -3.157 10.544 -0.449 1.00 0.00 H new ATOM 0 HB ILE B 13 -2.692 8.233 0.233 1.00 0.00 H new ATOM 0 HG12 ILE B 13 -0.239 8.289 -0.383 1.00 0.00 H new ATOM 0 HG13 ILE B 13 -1.115 6.818 -0.755 1.00 0.00 H new ATOM 0 HG21 ILE B 13 -3.496 7.160 -1.855 1.00 0.00 H new ATOM 0 HG22 ILE B 13 -4.338 8.693 -1.527 1.00 0.00 H new ATOM 0 HG23 ILE B 13 -3.060 8.627 -2.762 1.00 0.00 H new ATOM 0 HD11 ILE B 13 0.403 7.419 -2.574 1.00 0.00 H new ATOM 0 HD12 ILE B 13 -1.288 7.504 -3.121 1.00 0.00 H new ATOM 0 HD13 ILE B 13 -0.399 8.998 -2.742 1.00 0.00 H new ATOM 45 N GLY B 14 -1.772 10.753 1.673 1.00 0.00 N ATOM 46 CA GLY B 14 -0.952 11.106 2.816 1.00 0.00 C ATOM 47 C GLY B 14 -0.265 9.903 3.418 1.00 0.00 C ATOM 48 O GLY B 14 0.933 9.929 3.698 1.00 0.00 O ATOM 0 H GLY B 14 -2.776 10.746 1.851 1.00 0.00 H new ATOM 0 HA2 GLY B 14 -0.202 11.836 2.511 1.00 0.00 H new ATOM 0 HA3 GLY B 14 -1.573 11.584 3.573 1.00 0.00 H new ATOM 52 N THR B 15 -1.033 8.852 3.608 1.00 0.00 N ATOM 53 CA THR B 15 -0.529 7.616 4.172 1.00 0.00 C ATOM 54 C THR B 15 0.198 6.784 3.115 1.00 0.00 C ATOM 55 O THR B 15 -0.255 6.677 1.974 1.00 0.00 O ATOM 56 CB THR B 15 -1.681 6.809 4.787 1.00 0.00 C ATOM 57 OG1 THR B 15 -2.903 7.113 4.100 1.00 0.00 O ATOM 58 CG2 THR B 15 -1.833 7.124 6.268 1.00 0.00 C ATOM 0 H THR B 15 -2.026 8.829 3.376 1.00 0.00 H new ATOM 0 HA THR B 15 0.188 7.866 4.954 1.00 0.00 H new ATOM 0 HB THR B 15 -1.455 5.748 4.682 1.00 0.00 H new ATOM 0 HG1 THR B 15 -3.605 6.496 4.393 1.00 0.00 H new ATOM 0 HG21 THR B 15 -2.655 6.540 6.682 1.00 0.00 H new ATOM 0 HG22 THR B 15 -0.910 6.872 6.790 1.00 0.00 H new ATOM 0 HG23 THR B 15 -2.042 8.186 6.394 1.00 0.00 H new ATOM 66 N PRO B 16 1.350 6.198 3.477 1.00 0.00 N ATOM 67 CA PRO B 16 2.148 5.387 2.554 1.00 0.00 C ATOM 68 C PRO B 16 1.460 4.077 2.169 1.00 0.00 C ATOM 69 O PRO B 16 1.471 3.103 2.927 1.00 0.00 O ATOM 70 CB PRO B 16 3.435 5.110 3.338 1.00 0.00 C ATOM 71 CG PRO B 16 3.053 5.254 4.771 1.00 0.00 C ATOM 72 CD PRO B 16 1.970 6.295 4.810 1.00 0.00 C ATOM 0 HA PRO B 16 2.313 5.902 1.607 1.00 0.00 H new ATOM 0 HB2 PRO B 16 3.816 4.110 3.130 1.00 0.00 H new ATOM 0 HB3 PRO B 16 4.222 5.814 3.067 1.00 0.00 H new ATOM 0 HG2 PRO B 16 2.698 4.307 5.177 1.00 0.00 H new ATOM 0 HG3 PRO B 16 3.908 5.559 5.374 1.00 0.00 H new ATOM 0 HD2 PRO B 16 1.250 6.095 5.603 1.00 0.00 H new ATOM 0 HD3 PRO B 16 2.376 7.290 4.992 1.00 0.00 H new ATOM 80 N ILE B 17 0.873 4.059 0.981 1.00 0.00 N ATOM 81 CA ILE B 17 0.192 2.875 0.480 1.00 0.00 C ATOM 82 C ILE B 17 1.201 1.807 0.074 1.00 0.00 C ATOM 83 O ILE B 17 2.300 2.115 -0.384 1.00 0.00 O ATOM 84 CB ILE B 17 -0.736 3.211 -0.712 1.00 0.00 C ATOM 85 CG1 ILE B 17 -1.368 1.941 -1.299 1.00 0.00 C ATOM 86 CG2 ILE B 17 0.019 3.986 -1.784 1.00 0.00 C ATOM 87 CD1 ILE B 17 -2.370 2.209 -2.402 1.00 0.00 C ATOM 0 H ILE B 17 0.855 4.855 0.344 1.00 0.00 H new ATOM 0 HA ILE B 17 -0.428 2.489 1.289 1.00 0.00 H new ATOM 0 HB ILE B 17 -1.542 3.843 -0.339 1.00 0.00 H new ATOM 0 HG12 ILE B 17 -0.577 1.300 -1.688 1.00 0.00 H new ATOM 0 HG13 ILE B 17 -1.862 1.389 -0.499 1.00 0.00 H new ATOM 0 HG21 ILE B 17 -0.653 4.211 -2.612 1.00 0.00 H new ATOM 0 HG22 ILE B 17 0.398 4.916 -1.361 1.00 0.00 H new ATOM 0 HG23 ILE B 17 0.853 3.386 -2.147 1.00 0.00 H new ATOM 0 HD11 ILE B 17 -2.772 1.264 -2.766 1.00 0.00 H new ATOM 0 HD12 ILE B 17 -3.182 2.824 -2.014 1.00 0.00 H new ATOM 0 HD13 ILE B 17 -1.878 2.733 -3.221 1.00 0.00 H new ATOM 99 N SER B 18 0.817 0.558 0.253 1.00 0.00 N ATOM 100 CA SER B 18 1.676 -0.565 -0.086 1.00 0.00 C ATOM 101 C SER B 18 0.840 -1.798 -0.418 1.00 0.00 C ATOM 102 O SER B 18 -0.383 -1.705 -0.555 1.00 0.00 O ATOM 103 CB SER B 18 2.637 -0.847 1.068 1.00 0.00 C ATOM 104 OG SER B 18 2.000 -0.638 2.318 1.00 0.00 O ATOM 0 H SER B 18 -0.091 0.292 0.634 1.00 0.00 H new ATOM 0 HA SER B 18 2.261 -0.313 -0.971 1.00 0.00 H new ATOM 0 HB2 SER B 18 2.996 -1.874 1.005 1.00 0.00 H new ATOM 0 HB3 SER B 18 3.510 -0.199 0.987 1.00 0.00 H new ATOM 0 HG SER B 18 2.678 -0.510 3.013 1.00 0.00 H new ATOM 110 N PHE B 19 1.496 -2.946 -0.559 1.00 0.00 N ATOM 111 CA PHE B 19 0.809 -4.189 -0.896 1.00 0.00 C ATOM 112 C PHE B 19 1.353 -5.355 -0.078 1.00 0.00 C ATOM 113 O PHE B 19 2.351 -5.221 0.631 1.00 0.00 O ATOM 114 CB PHE B 19 0.976 -4.519 -2.390 1.00 0.00 C ATOM 115 CG PHE B 19 0.484 -3.458 -3.340 1.00 0.00 C ATOM 116 CD1 PHE B 19 1.239 -2.321 -3.591 1.00 0.00 C ATOM 117 CD2 PHE B 19 -0.725 -3.610 -3.998 1.00 0.00 C ATOM 118 CE1 PHE B 19 0.793 -1.356 -4.473 1.00 0.00 C ATOM 119 CE2 PHE B 19 -1.175 -2.649 -4.882 1.00 0.00 C ATOM 120 CZ PHE B 19 -0.416 -1.520 -5.119 1.00 0.00 C ATOM 0 H PHE B 19 2.505 -3.041 -0.445 1.00 0.00 H new ATOM 0 HA PHE B 19 -0.247 -4.045 -0.667 1.00 0.00 H new ATOM 0 HB2 PHE B 19 2.032 -4.701 -2.590 1.00 0.00 H new ATOM 0 HB3 PHE B 19 0.446 -5.448 -2.602 1.00 0.00 H new ATOM 0 HD1 PHE B 19 2.187 -2.189 -3.091 1.00 0.00 H new ATOM 0 HD2 PHE B 19 -1.323 -4.491 -3.818 1.00 0.00 H new ATOM 0 HE1 PHE B 19 1.389 -0.474 -4.657 1.00 0.00 H new ATOM 0 HE2 PHE B 19 -2.120 -2.780 -5.388 1.00 0.00 H new ATOM 0 HZ PHE B 19 -0.768 -0.767 -5.808 1.00 0.00 H new ATOM 130 N TYR B 20 0.691 -6.494 -0.199 1.00 0.00 N ATOM 131 CA TYR B 20 1.093 -7.712 0.494 1.00 0.00 C ATOM 132 C TYR B 20 0.582 -8.925 -0.258 1.00 0.00 C ATOM 133 O TYR B 20 -0.299 -8.807 -1.112 1.00 0.00 O ATOM 134 CB TYR B 20 0.590 -7.751 1.942 1.00 0.00 C ATOM 135 CG TYR B 20 -0.919 -7.800 2.094 1.00 0.00 C ATOM 136 CD1 TYR B 20 -1.608 -9.008 2.059 1.00 0.00 C ATOM 137 CD2 TYR B 20 -1.652 -6.639 2.278 1.00 0.00 C ATOM 138 CE1 TYR B 20 -2.981 -9.052 2.203 1.00 0.00 C ATOM 139 CE2 TYR B 20 -3.025 -6.673 2.423 1.00 0.00 C ATOM 140 CZ TYR B 20 -3.684 -7.881 2.386 1.00 0.00 C ATOM 141 OH TYR B 20 -5.051 -7.918 2.531 1.00 0.00 O ATOM 0 H TYR B 20 -0.140 -6.603 -0.780 1.00 0.00 H new ATOM 0 HA TYR B 20 2.182 -7.723 0.525 1.00 0.00 H new ATOM 0 HB2 TYR B 20 1.019 -8.623 2.437 1.00 0.00 H new ATOM 0 HB3 TYR B 20 0.965 -6.871 2.465 1.00 0.00 H new ATOM 0 HD1 TYR B 20 -1.060 -9.928 1.917 1.00 0.00 H new ATOM 0 HD2 TYR B 20 -1.140 -5.689 2.309 1.00 0.00 H new ATOM 0 HE1 TYR B 20 -3.500 -9.998 2.172 1.00 0.00 H new ATOM 0 HE2 TYR B 20 -3.579 -5.757 2.565 1.00 0.00 H new ATOM 0 HH TYR B 20 -5.392 -7.007 2.652 1.00 0.00 H new ATOM 151 N GLY B 21 1.143 -10.075 0.064 1.00 0.00 N ATOM 152 CA GLY B 21 0.747 -11.311 -0.586 1.00 0.00 C ATOM 153 C GLY B 21 0.959 -11.265 -2.085 1.00 0.00 C ATOM 154 O GLY B 21 0.071 -11.712 -2.832 1.00 0.00 O ATOM 155 OXT GLY B 21 2.010 -10.756 -2.525 1.00 0.00 O ATOM 0 H GLY B 21 1.872 -10.180 0.769 1.00 0.00 H new ATOM 0 HA2 GLY B 21 1.318 -12.139 -0.166 1.00 0.00 H new ATOM 0 HA3 GLY B 21 -0.304 -11.509 -0.376 1.00 0.00 H new TER 159 GLY B 21 ATOM 160 N GLY A 1 1.785 -3.071 3.491 1.00 0.00 N ATOM 161 CA GLY A 1 2.895 -3.477 4.325 1.00 0.00 C ATOM 162 C GLY A 1 4.215 -3.366 3.591 1.00 0.00 C ATOM 163 O GLY A 1 5.225 -2.966 4.168 1.00 0.00 O ATOM 0 H2 GLY A 1 0.898 -3.160 4.026 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.923 -2.857 5.221 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.746 -4.506 4.654 1.00 0.00 H new ATOM 167 N GLY A 2 4.205 -3.724 2.314 1.00 0.00 N ATOM 168 CA GLY A 2 5.408 -3.665 1.510 1.00 0.00 C ATOM 169 C GLY A 2 5.133 -4.039 0.078 1.00 0.00 C ATOM 170 O GLY A 2 4.211 -3.512 -0.547 1.00 0.00 O ATOM 0 H GLY A 2 3.378 -4.057 1.818 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.825 -2.659 1.551 1.00 0.00 H new ATOM 0 HA3 GLY A 2 6.158 -4.338 1.925 1.00 0.00 H new ATOM 174 N ALA A 3 5.919 -4.961 -0.431 1.00 0.00 N ATOM 175 CA ALA A 3 5.753 -5.444 -1.791 1.00 0.00 C ATOM 176 C ALA A 3 4.847 -6.668 -1.788 1.00 0.00 C ATOM 177 O ALA A 3 5.018 -7.565 -0.963 1.00 0.00 O ATOM 178 CB ALA A 3 7.104 -5.775 -2.409 1.00 0.00 C ATOM 0 H ALA A 3 6.687 -5.397 0.079 1.00 0.00 H new ATOM 0 HA ALA A 3 5.291 -4.663 -2.395 1.00 0.00 H new ATOM 0 HB1 ALA A 3 6.960 -6.135 -3.428 1.00 0.00 H new ATOM 0 HB2 ALA A 3 7.726 -4.880 -2.425 1.00 0.00 H new ATOM 0 HB3 ALA A 3 7.595 -6.547 -1.817 1.00 0.00 H new ATOM 184 N GLY A 4 3.884 -6.702 -2.697 1.00 0.00 N ATOM 185 CA GLY A 4 2.975 -7.827 -2.759 1.00 0.00 C ATOM 186 C GLY A 4 1.993 -7.711 -3.903 1.00 0.00 C ATOM 187 O GLY A 4 2.358 -7.283 -4.998 1.00 0.00 O ATOM 0 H GLY A 4 3.716 -5.973 -3.391 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.548 -8.748 -2.867 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.427 -7.901 -1.819 1.00 0.00 H new ATOM 191 N HIS A 5 0.746 -8.096 -3.658 1.00 0.00 N ATOM 192 CA HIS A 5 -0.285 -8.037 -4.688 1.00 0.00 C ATOM 193 C HIS A 5 -1.540 -7.341 -4.172 1.00 0.00 C ATOM 194 O HIS A 5 -2.121 -6.507 -4.863 1.00 0.00 O ATOM 195 CB HIS A 5 -0.649 -9.442 -5.185 1.00 0.00 C ATOM 196 CG HIS A 5 0.488 -10.182 -5.824 1.00 0.00 C ATOM 197 ND1 HIS A 5 1.518 -10.753 -5.109 1.00 0.00 N ATOM 198 CD2 HIS A 5 0.762 -10.428 -7.127 1.00 0.00 C ATOM 199 CE1 HIS A 5 2.374 -11.314 -5.936 1.00 0.00 C ATOM 200 NE2 HIS A 5 1.941 -11.133 -7.169 1.00 0.00 N ATOM 0 H HIS A 5 0.425 -8.452 -2.758 1.00 0.00 H new ATOM 0 HA HIS A 5 0.122 -7.461 -5.519 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -1.022 -10.027 -4.344 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -1.465 -9.361 -5.904 1.00 0.00 H new ATOM 0 HD1 HIS A 5 1.604 -10.742 -4.093 1.00 0.00 H new ATOM 0 HD2 HIS A 5 0.165 -10.126 -7.975 1.00 0.00 H new ATOM 0 HE1 HIS A 5 3.277 -11.834 -5.653 1.00 0.00 H new ATOM 209 N VAL A 6 -1.955 -7.686 -2.961 1.00 0.00 N ATOM 210 CA VAL A 6 -3.142 -7.089 -2.366 1.00 0.00 C ATOM 211 C VAL A 6 -2.783 -5.770 -1.688 1.00 0.00 C ATOM 212 O VAL A 6 -1.870 -5.721 -0.868 1.00 0.00 O ATOM 213 CB VAL A 6 -3.797 -8.036 -1.336 1.00 0.00 C ATOM 214 CG1 VAL A 6 -5.135 -7.483 -0.866 1.00 0.00 C ATOM 215 CG2 VAL A 6 -3.968 -9.430 -1.921 1.00 0.00 C ATOM 0 H VAL A 6 -1.488 -8.375 -2.372 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.858 -6.908 -3.168 1.00 0.00 H new ATOM 0 HB VAL A 6 -3.136 -8.106 -0.472 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -5.577 -8.167 -0.141 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.983 -6.509 -0.400 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.805 -7.376 -1.719 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -4.431 -10.081 -1.180 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -4.603 -9.378 -2.805 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.993 -9.831 -2.198 1.00 0.00 H new ATOM 225 N PRO A 7 -3.481 -4.681 -2.036 1.00 0.00 N ATOM 226 CA PRO A 7 -3.216 -3.357 -1.467 1.00 0.00 C ATOM 227 C PRO A 7 -3.556 -3.267 0.020 1.00 0.00 C ATOM 228 O PRO A 7 -4.667 -3.596 0.438 1.00 0.00 O ATOM 229 CB PRO A 7 -4.126 -2.418 -2.273 1.00 0.00 C ATOM 230 CG PRO A 7 -4.571 -3.209 -3.457 1.00 0.00 C ATOM 231 CD PRO A 7 -4.568 -4.644 -3.022 1.00 0.00 C ATOM 0 HA PRO A 7 -2.157 -3.109 -1.531 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.978 -2.091 -1.677 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -3.589 -1.521 -2.580 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.566 -2.902 -3.780 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -3.900 -3.056 -4.302 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.522 -4.936 -2.584 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -4.381 -5.320 -3.857 1.00 0.00 H new ATOM 239 N GLU A 8 -2.598 -2.794 0.804 1.00 0.00 N ATOM 240 CA GLU A 8 -2.782 -2.624 2.240 1.00 0.00 C ATOM 241 C GLU A 8 -2.769 -1.144 2.593 1.00 0.00 C ATOM 242 O GLU A 8 -1.909 -0.675 3.336 1.00 0.00 O ATOM 243 CB GLU A 8 -1.704 -3.370 3.034 1.00 0.00 C ATOM 244 CG GLU A 8 -0.339 -3.366 2.369 1.00 0.00 C ATOM 245 CD GLU A 8 0.765 -3.885 3.270 1.00 0.00 C ATOM 246 OE1 GLU A 8 0.681 -5.034 3.746 1.00 0.00 O ATOM 0 H GLU A 8 -1.676 -2.518 0.466 1.00 0.00 H new ATOM 0 HA GLU A 8 -3.748 -3.050 2.511 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -1.617 -2.919 4.023 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.023 -4.402 3.181 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -0.380 -3.976 1.467 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -0.097 -2.350 2.057 1.00 0.00 H new ATOM 253 N TYR A 9 -3.723 -0.412 2.042 1.00 0.00 N ATOM 254 CA TYR A 9 -3.821 1.016 2.295 1.00 0.00 C ATOM 255 C TYR A 9 -4.475 1.270 3.644 1.00 0.00 C ATOM 256 O TYR A 9 -5.204 0.425 4.166 1.00 0.00 O ATOM 257 CB TYR A 9 -4.603 1.723 1.184 1.00 0.00 C ATOM 258 CG TYR A 9 -4.581 3.233 1.287 1.00 0.00 C ATOM 259 CD1 TYR A 9 -3.375 3.922 1.333 1.00 0.00 C ATOM 260 CD2 TYR A 9 -5.759 3.968 1.343 1.00 0.00 C ATOM 261 CE1 TYR A 9 -3.343 5.297 1.433 1.00 0.00 C ATOM 262 CE2 TYR A 9 -5.734 5.347 1.445 1.00 0.00 C ATOM 263 CZ TYR A 9 -4.523 6.005 1.489 1.00 0.00 C ATOM 264 OH TYR A 9 -4.489 7.376 1.602 1.00 0.00 O ATOM 0 H TYR A 9 -4.440 -0.782 1.418 1.00 0.00 H new ATOM 0 HA TYR A 9 -2.811 1.425 2.309 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -4.192 1.428 0.219 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -5.638 1.382 1.207 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -2.447 3.371 1.290 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -6.708 3.455 1.306 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -2.397 5.816 1.467 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -6.657 5.905 1.490 1.00 0.00 H new ATOM 0 HH TYR A 9 -3.975 7.626 2.398 1.00 0.00 H new ATOM 274 N PHE A 10 -4.202 2.438 4.188 1.00 0.00 N ATOM 275 CA PHE A 10 -4.736 2.854 5.473 1.00 0.00 C ATOM 276 C PHE A 10 -4.658 4.368 5.585 1.00 0.00 C ATOM 277 O PHE A 10 -4.973 4.911 6.660 1.00 0.00 O ATOM 278 CB PHE A 10 -3.966 2.180 6.621 1.00 0.00 C ATOM 279 CG PHE A 10 -2.466 2.176 6.447 1.00 0.00 C ATOM 280 CD1 PHE A 10 -1.753 3.360 6.335 1.00 0.00 C ATOM 281 CD2 PHE A 10 -1.771 0.977 6.402 1.00 0.00 C ATOM 282 CE1 PHE A 10 -0.380 3.348 6.178 1.00 0.00 C ATOM 283 CE2 PHE A 10 -0.398 0.959 6.245 1.00 0.00 C ATOM 284 CZ PHE A 10 0.298 2.147 6.133 1.00 0.00 C ATOM 285 OXT PHE A 10 -4.267 5.001 4.579 1.00 0.00 O ATOM 0 H PHE A 10 -3.598 3.133 3.749 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.779 2.546 5.546 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.210 2.688 7.554 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.311 1.151 6.719 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.277 4.304 6.371 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.310 0.045 6.491 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.162 4.278 6.091 1.00 0.00 H new ATOM 0 HE2 PHE A 10 0.130 0.018 6.210 1.00 0.00 H new ATOM 0 HZ PHE A 10 1.371 2.136 6.010 1.00 0.00 H new TER 295 PHE A 10