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= -0.603 (180deg=-0.00515) USER MOD Set 1.2: B 18 SER OG : rot -78:sc= -0.223 USER MOD Single : A 5 HIS : no HE2:sc= -0.811! C(o=-0.81!,f=-7.6!) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : B 15 THR OG1 : rot 174:sc= 1.23 USER MOD Single : B 20 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL B 11 6.478 6.295 -0.950 1.00 0.00 N ATOM 2 CA VAL B 11 6.173 5.402 0.190 1.00 0.00 C ATOM 3 C VAL B 11 5.692 6.230 1.368 1.00 0.00 C ATOM 4 O VAL B 11 6.407 7.118 1.831 1.00 0.00 O ATOM 5 CB VAL B 11 7.413 4.581 0.610 1.00 0.00 C ATOM 6 CG1 VAL B 11 7.087 3.656 1.775 1.00 0.00 C ATOM 7 CG2 VAL B 11 7.952 3.785 -0.570 1.00 0.00 C ATOM 0 HA VAL B 11 5.394 4.707 -0.122 1.00 0.00 H new ATOM 0 HB VAL B 11 8.184 5.278 0.938 1.00 0.00 H new ATOM 0 HG11 VAL B 11 7.977 3.090 2.050 1.00 0.00 H new ATOM 0 HG12 VAL B 11 6.755 4.248 2.628 1.00 0.00 H new ATOM 0 HG13 VAL B 11 6.295 2.967 1.482 1.00 0.00 H new ATOM 0 HG21 VAL B 11 8.825 3.213 -0.255 1.00 0.00 H new ATOM 0 HG22 VAL B 11 7.182 3.103 -0.931 1.00 0.00 H new ATOM 0 HG23 VAL B 11 8.235 4.468 -1.371 1.00 0.00 H new ATOM 19 N GLY B 12 4.479 5.950 1.834 1.00 0.00 N ATOM 20 CA GLY B 12 3.915 6.697 2.943 1.00 0.00 C ATOM 21 C GLY B 12 3.588 8.120 2.540 1.00 0.00 C ATOM 22 O GLY B 12 2.469 8.416 2.125 1.00 0.00 O ATOM 0 H GLY B 12 3.875 5.217 1.462 1.00 0.00 H new ATOM 0 HA2 GLY B 12 3.011 6.200 3.296 1.00 0.00 H new ATOM 0 HA3 GLY B 12 4.620 6.705 3.774 1.00 0.00 H new ATOM 26 N ILE B 13 4.579 8.992 2.626 1.00 0.00 N ATOM 27 CA ILE B 13 4.407 10.379 2.235 1.00 0.00 C ATOM 28 C ILE B 13 4.330 10.469 0.715 1.00 0.00 C ATOM 29 O ILE B 13 5.214 9.972 0.012 1.00 0.00 O ATOM 30 CB ILE B 13 5.567 11.262 2.750 1.00 0.00 C ATOM 31 CG1 ILE B 13 5.679 11.166 4.276 1.00 0.00 C ATOM 32 CG2 ILE B 13 5.377 12.711 2.318 1.00 0.00 C ATOM 33 CD1 ILE B 13 4.429 11.603 5.014 1.00 0.00 C ATOM 0 H ILE B 13 5.513 8.762 2.964 1.00 0.00 H new ATOM 0 HA ILE B 13 3.483 10.747 2.681 1.00 0.00 H new ATOM 0 HB ILE B 13 6.495 10.895 2.312 1.00 0.00 H new ATOM 0 HG12 ILE B 13 5.909 10.136 4.549 1.00 0.00 H new ATOM 0 HG13 ILE B 13 6.517 11.778 4.608 1.00 0.00 H new ATOM 0 HG21 ILE B 13 6.205 13.314 2.692 1.00 0.00 H new ATOM 0 HG22 ILE B 13 5.351 12.766 1.230 1.00 0.00 H new ATOM 0 HG23 ILE B 13 4.439 13.092 2.723 1.00 0.00 H new ATOM 0 HD11 ILE B 13 4.588 11.506 6.088 1.00 0.00 H new ATOM 0 HD12 ILE B 13 4.209 12.643 4.772 1.00 0.00 H new ATOM 0 HD13 ILE B 13 3.590 10.975 4.713 1.00 0.00 H new ATOM 45 N GLY B 14 3.268 11.087 0.216 1.00 0.00 N ATOM 46 CA GLY B 14 3.089 11.217 -1.216 1.00 0.00 C ATOM 47 C GLY B 14 2.832 9.884 -1.885 1.00 0.00 C ATOM 48 O GLY B 14 3.342 9.609 -2.970 1.00 0.00 O ATOM 0 H GLY B 14 2.526 11.502 0.779 1.00 0.00 H new ATOM 0 HA2 GLY B 14 2.254 11.889 -1.416 1.00 0.00 H new ATOM 0 HA3 GLY B 14 3.978 11.674 -1.651 1.00 0.00 H new ATOM 52 N THR B 15 2.045 9.053 -1.230 1.00 0.00 N ATOM 53 CA THR B 15 1.711 7.737 -1.750 1.00 0.00 C ATOM 54 C THR B 15 0.370 7.273 -1.185 1.00 0.00 C ATOM 55 O THR B 15 0.205 7.165 0.028 1.00 0.00 O ATOM 56 CB THR B 15 2.804 6.701 -1.398 1.00 0.00 C ATOM 57 OG1 THR B 15 4.083 7.156 -1.873 1.00 0.00 O ATOM 58 CG2 THR B 15 2.492 5.342 -2.011 1.00 0.00 C ATOM 0 H THR B 15 1.620 9.267 -0.328 1.00 0.00 H new ATOM 0 HA THR B 15 1.645 7.815 -2.835 1.00 0.00 H new ATOM 0 HB THR B 15 2.829 6.595 -0.313 1.00 0.00 H new ATOM 0 HG1 THR B 15 4.783 6.543 -1.566 1.00 0.00 H new ATOM 0 HG21 THR B 15 3.278 4.634 -1.746 1.00 0.00 H new ATOM 0 HG22 THR B 15 1.536 4.982 -1.630 1.00 0.00 H new ATOM 0 HG23 THR B 15 2.438 5.436 -3.096 1.00 0.00 H new ATOM 66 N PRO B 16 -0.610 7.008 -2.063 1.00 0.00 N ATOM 67 CA PRO B 16 -1.939 6.563 -1.653 1.00 0.00 C ATOM 68 C PRO B 16 -1.994 5.055 -1.400 1.00 0.00 C ATOM 69 O PRO B 16 -1.066 4.477 -0.828 1.00 0.00 O ATOM 70 CB PRO B 16 -2.802 6.947 -2.854 1.00 0.00 C ATOM 71 CG PRO B 16 -1.890 6.823 -4.028 1.00 0.00 C ATOM 72 CD PRO B 16 -0.499 7.130 -3.530 1.00 0.00 C ATOM 0 HA PRO B 16 -2.262 7.011 -0.713 1.00 0.00 H new ATOM 0 HB2 PRO B 16 -3.664 6.287 -2.950 1.00 0.00 H new ATOM 0 HB3 PRO B 16 -3.187 7.962 -2.757 1.00 0.00 H new ATOM 0 HG2 PRO B 16 -1.937 5.819 -4.451 1.00 0.00 H new ATOM 0 HG3 PRO B 16 -2.180 7.515 -4.818 1.00 0.00 H new ATOM 0 HD2 PRO B 16 0.233 6.431 -3.934 1.00 0.00 H new ATOM 0 HD3 PRO B 16 -0.181 8.130 -3.824 1.00 0.00 H new ATOM 80 N ILE B 17 -3.077 4.421 -1.843 1.00 0.00 N ATOM 81 CA ILE B 17 -3.243 2.984 -1.676 1.00 0.00 C ATOM 82 C ILE B 17 -2.102 2.234 -2.350 1.00 0.00 C ATOM 83 O ILE B 17 -1.695 2.565 -3.464 1.00 0.00 O ATOM 84 CB ILE B 17 -4.594 2.486 -2.236 1.00 0.00 C ATOM 85 CG1 ILE B 17 -4.760 2.903 -3.701 1.00 0.00 C ATOM 86 CG2 ILE B 17 -5.743 3.018 -1.390 1.00 0.00 C ATOM 87 CD1 ILE B 17 -6.006 2.344 -4.355 1.00 0.00 C ATOM 0 H ILE B 17 -3.852 4.882 -2.320 1.00 0.00 H new ATOM 0 HA ILE B 17 -3.230 2.784 -0.605 1.00 0.00 H new ATOM 0 HB ILE B 17 -4.607 1.397 -2.192 1.00 0.00 H new ATOM 0 HG12 ILE B 17 -4.787 3.991 -3.759 1.00 0.00 H new ATOM 0 HG13 ILE B 17 -3.886 2.575 -4.264 1.00 0.00 H new ATOM 0 HG21 ILE B 17 -6.689 2.660 -1.795 1.00 0.00 H new ATOM 0 HG22 ILE B 17 -5.632 2.668 -0.364 1.00 0.00 H new ATOM 0 HG23 ILE B 17 -5.731 4.108 -1.405 1.00 0.00 H new ATOM 0 HD11 ILE B 17 -6.056 2.681 -5.390 1.00 0.00 H new ATOM 0 HD12 ILE B 17 -5.973 1.255 -4.330 1.00 0.00 H new ATOM 0 HD13 ILE B 17 -6.887 2.693 -3.817 1.00 0.00 H new ATOM 99 N SER B 18 -1.574 1.244 -1.655 1.00 0.00 N ATOM 100 CA SER B 18 -0.463 0.461 -2.161 1.00 0.00 C ATOM 101 C SER B 18 -0.373 -0.873 -1.424 1.00 0.00 C ATOM 102 O SER B 18 -1.358 -1.326 -0.837 1.00 0.00 O ATOM 103 CB SER B 18 0.822 1.281 -2.024 1.00 0.00 C ATOM 104 OG SER B 18 0.775 2.095 -0.865 1.00 0.00 O ATOM 0 H SER B 18 -1.900 0.962 -0.731 1.00 0.00 H new ATOM 0 HA SER B 18 -0.615 0.230 -3.215 1.00 0.00 H new ATOM 0 HB2 SER B 18 1.682 0.613 -1.971 1.00 0.00 H new ATOM 0 HB3 SER B 18 0.957 1.905 -2.908 1.00 0.00 H new ATOM 0 HG SER B 18 0.211 2.877 -1.037 1.00 0.00 H new ATOM 110 N PHE B 19 0.789 -1.509 -1.470 1.00 0.00 N ATOM 111 CA PHE B 19 0.976 -2.804 -0.826 1.00 0.00 C ATOM 112 C PHE B 19 2.215 -2.812 0.059 1.00 0.00 C ATOM 113 O PHE B 19 2.952 -1.827 0.135 1.00 0.00 O ATOM 114 CB PHE B 19 1.118 -3.915 -1.880 1.00 0.00 C ATOM 115 CG PHE B 19 -0.022 -4.016 -2.860 1.00 0.00 C ATOM 116 CD1 PHE B 19 -0.164 -3.093 -3.886 1.00 0.00 C ATOM 117 CD2 PHE B 19 -0.939 -5.049 -2.767 1.00 0.00 C ATOM 118 CE1 PHE B 19 -1.202 -3.196 -4.792 1.00 0.00 C ATOM 119 CE2 PHE B 19 -1.977 -5.159 -3.672 1.00 0.00 C ATOM 120 CZ PHE B 19 -2.109 -4.231 -4.685 1.00 0.00 C ATOM 0 H PHE B 19 1.617 -1.151 -1.946 1.00 0.00 H new ATOM 0 HA PHE B 19 0.096 -2.985 -0.209 1.00 0.00 H new ATOM 0 HB2 PHE B 19 2.041 -3.751 -2.436 1.00 0.00 H new ATOM 0 HB3 PHE B 19 1.221 -4.871 -1.366 1.00 0.00 H new ATOM 0 HD1 PHE B 19 0.546 -2.284 -3.978 1.00 0.00 H new ATOM 0 HD2 PHE B 19 -0.842 -5.778 -1.977 1.00 0.00 H new ATOM 0 HE1 PHE B 19 -1.304 -2.468 -5.583 1.00 0.00 H new ATOM 0 HE2 PHE B 19 -2.685 -5.970 -3.587 1.00 0.00 H new ATOM 0 HZ PHE B 19 -2.921 -4.314 -5.393 1.00 0.00 H new ATOM 130 N TYR B 20 2.431 -3.945 0.707 1.00 0.00 N ATOM 131 CA TYR B 20 3.577 -4.156 1.579 1.00 0.00 C ATOM 132 C TYR B 20 3.847 -5.645 1.711 1.00 0.00 C ATOM 133 O TYR B 20 2.984 -6.466 1.383 1.00 0.00 O ATOM 134 CB TYR B 20 3.382 -3.521 2.969 1.00 0.00 C ATOM 135 CG TYR B 20 2.135 -3.956 3.725 1.00 0.00 C ATOM 136 CD1 TYR B 20 1.915 -5.287 4.063 1.00 0.00 C ATOM 137 CD2 TYR B 20 1.185 -3.023 4.116 1.00 0.00 C ATOM 138 CE1 TYR B 20 0.787 -5.672 4.759 1.00 0.00 C ATOM 139 CE2 TYR B 20 0.053 -3.401 4.814 1.00 0.00 C ATOM 140 CZ TYR B 20 -0.141 -4.726 5.132 1.00 0.00 C ATOM 141 OH TYR B 20 -1.268 -5.106 5.824 1.00 0.00 O ATOM 0 H TYR B 20 1.811 -4.752 0.643 1.00 0.00 H new ATOM 0 HA TYR B 20 4.436 -3.662 1.124 1.00 0.00 H new ATOM 0 HB2 TYR B 20 4.254 -3.754 3.580 1.00 0.00 H new ATOM 0 HB3 TYR B 20 3.354 -2.438 2.852 1.00 0.00 H new ATOM 0 HD1 TYR B 20 2.641 -6.033 3.775 1.00 0.00 H new ATOM 0 HD2 TYR B 20 1.333 -1.982 3.870 1.00 0.00 H new ATOM 0 HE1 TYR B 20 0.633 -6.711 5.010 1.00 0.00 H new ATOM 0 HE2 TYR B 20 -0.676 -2.660 5.108 1.00 0.00 H new ATOM 0 HH TYR B 20 -1.819 -4.317 6.011 1.00 0.00 H new ATOM 151 N GLY B 21 5.038 -5.977 2.179 1.00 0.00 N ATOM 152 CA GLY B 21 5.418 -7.368 2.348 1.00 0.00 C ATOM 153 C GLY B 21 5.332 -8.153 1.054 1.00 0.00 C ATOM 154 O GLY B 21 5.801 -7.647 0.014 1.00 0.00 O ATOM 155 OXT GLY B 21 4.779 -9.266 1.063 1.00 0.00 O ATOM 0 H GLY B 21 5.756 -5.304 2.448 1.00 0.00 H new ATOM 0 HA2 GLY B 21 6.436 -7.419 2.734 1.00 0.00 H new ATOM 0 HA3 GLY B 21 4.771 -7.830 3.094 1.00 0.00 H new TER 159 GLY B 21 ATOM 160 N GLY A 1 1.772 1.000 1.402 1.00 0.00 N ATOM 161 CA GLY A 1 2.898 1.886 1.594 1.00 0.00 C ATOM 162 C GLY A 1 3.724 2.015 0.332 1.00 0.00 C ATOM 163 O GLY A 1 4.298 3.071 0.059 1.00 0.00 O ATOM 0 H2 GLY A 1 1.228 0.934 2.286 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.540 2.870 1.898 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.524 1.510 2.403 1.00 0.00 H new ATOM 167 N GLY A 2 3.782 0.935 -0.438 1.00 0.00 N ATOM 168 CA GLY A 2 4.541 0.932 -1.669 1.00 0.00 C ATOM 169 C GLY A 2 4.406 -0.382 -2.396 1.00 0.00 C ATOM 170 O GLY A 2 3.302 -0.905 -2.550 1.00 0.00 O ATOM 0 H GLY A 2 3.311 0.055 -0.227 1.00 0.00 H new ATOM 0 HA2 GLY A 2 4.197 1.742 -2.312 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.592 1.122 -1.451 1.00 0.00 H new ATOM 174 N ALA A 3 5.529 -0.918 -2.825 1.00 0.00 N ATOM 175 CA ALA A 3 5.550 -2.194 -3.518 1.00 0.00 C ATOM 176 C ALA A 3 5.547 -3.332 -2.506 1.00 0.00 C ATOM 177 O ALA A 3 6.275 -3.286 -1.515 1.00 0.00 O ATOM 178 CB ALA A 3 6.767 -2.287 -4.427 1.00 0.00 C ATOM 0 H ALA A 3 6.446 -0.488 -2.706 1.00 0.00 H new ATOM 0 HA ALA A 3 4.657 -2.274 -4.138 1.00 0.00 H new ATOM 0 HB1 ALA A 3 6.767 -3.250 -4.938 1.00 0.00 H new ATOM 0 HB2 ALA A 3 6.733 -1.485 -5.164 1.00 0.00 H new ATOM 0 HB3 ALA A 3 7.675 -2.193 -3.831 1.00 0.00 H new ATOM 184 N GLY A 4 4.727 -4.342 -2.749 1.00 0.00 N ATOM 185 CA GLY A 4 4.654 -5.465 -1.840 1.00 0.00 C ATOM 186 C GLY A 4 3.696 -6.528 -2.327 1.00 0.00 C ATOM 187 O GLY A 4 3.618 -6.794 -3.528 1.00 0.00 O ATOM 0 H GLY A 4 4.111 -4.404 -3.559 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.647 -5.899 -1.720 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.338 -5.116 -0.857 1.00 0.00 H new ATOM 191 N HIS A 5 2.965 -7.140 -1.405 1.00 0.00 N ATOM 192 CA HIS A 5 2.012 -8.183 -1.762 1.00 0.00 C ATOM 193 C HIS A 5 0.661 -7.942 -1.100 1.00 0.00 C ATOM 194 O HIS A 5 -0.382 -8.086 -1.736 1.00 0.00 O ATOM 195 CB HIS A 5 2.537 -9.570 -1.370 1.00 0.00 C ATOM 196 CG HIS A 5 3.801 -9.970 -2.071 1.00 0.00 C ATOM 197 ND1 HIS A 5 5.041 -9.468 -1.742 1.00 0.00 N ATOM 198 CD2 HIS A 5 4.009 -10.818 -3.105 1.00 0.00 C ATOM 199 CE1 HIS A 5 5.953 -9.982 -2.538 1.00 0.00 C ATOM 200 NE2 HIS A 5 5.355 -10.808 -3.377 1.00 0.00 N ATOM 0 H HIS A 5 3.013 -6.933 -0.407 1.00 0.00 H new ATOM 0 HA HIS A 5 1.885 -8.148 -2.844 1.00 0.00 H new ATOM 0 HB2 HIS A 5 2.710 -9.590 -0.294 1.00 0.00 H new ATOM 0 HB3 HIS A 5 1.767 -10.311 -1.583 1.00 0.00 H new ATOM 0 HD1 HIS A 5 5.224 -8.799 -0.994 1.00 0.00 H new ATOM 0 HD2 HIS A 5 3.256 -11.396 -3.621 1.00 0.00 H new ATOM 0 HE1 HIS A 5 7.011 -9.765 -2.510 1.00 0.00 H new ATOM 209 N VAL A 6 0.679 -7.582 0.175 1.00 0.00 N ATOM 210 CA VAL A 6 -0.553 -7.330 0.910 1.00 0.00 C ATOM 211 C VAL A 6 -0.910 -5.847 0.857 1.00 0.00 C ATOM 212 O VAL A 6 -0.080 -4.995 1.170 1.00 0.00 O ATOM 213 CB VAL A 6 -0.431 -7.782 2.382 1.00 0.00 C ATOM 214 CG1 VAL A 6 -1.763 -7.647 3.107 1.00 0.00 C ATOM 215 CG2 VAL A 6 0.081 -9.213 2.464 1.00 0.00 C ATOM 0 H VAL A 6 1.531 -7.458 0.722 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.345 -7.910 0.436 1.00 0.00 H new ATOM 0 HB VAL A 6 0.290 -7.130 2.876 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -1.649 -7.972 4.141 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -2.084 -6.606 3.087 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.511 -8.267 2.612 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.160 -9.512 3.509 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.612 -9.877 1.948 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.062 -9.276 1.994 1.00 0.00 H new ATOM 225 N PRO A 7 -2.147 -5.516 0.451 1.00 0.00 N ATOM 226 CA PRO A 7 -2.607 -4.126 0.352 1.00 0.00 C ATOM 227 C PRO A 7 -2.612 -3.419 1.706 1.00 0.00 C ATOM 228 O PRO A 7 -2.978 -4.008 2.725 1.00 0.00 O ATOM 229 CB PRO A 7 -4.036 -4.246 -0.192 1.00 0.00 C ATOM 230 CG PRO A 7 -4.126 -5.619 -0.765 1.00 0.00 C ATOM 231 CD PRO A 7 -3.191 -6.469 0.045 1.00 0.00 C ATOM 0 HA PRO A 7 -1.950 -3.531 -0.282 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.771 -4.101 0.599 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -4.232 -3.489 -0.952 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.146 -5.999 -0.709 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -3.843 -5.622 -1.817 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -3.691 -6.911 0.907 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -2.781 -7.291 -0.542 1.00 0.00 H new ATOM 239 N GLU A 8 -2.203 -2.155 1.709 1.00 0.00 N ATOM 240 CA GLU A 8 -2.155 -1.361 2.935 1.00 0.00 C ATOM 241 C GLU A 8 -3.534 -0.818 3.282 1.00 0.00 C ATOM 242 O GLU A 8 -3.731 0.389 3.414 1.00 0.00 O ATOM 243 CB GLU A 8 -1.150 -0.216 2.799 1.00 0.00 C ATOM 244 CG GLU A 8 0.125 -0.634 2.097 1.00 0.00 C ATOM 245 CD GLU A 8 1.303 0.271 2.399 1.00 0.00 C ATOM 246 OE1 GLU A 8 1.777 0.291 3.554 1.00 0.00 O ATOM 0 H GLU A 8 -1.898 -1.655 0.874 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.829 -2.012 3.746 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -1.612 0.603 2.247 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -0.905 0.166 3.790 1.00 0.00 H new ATOM 0 HG2 GLU A 8 0.375 -1.654 2.390 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -0.048 -0.645 1.021 1.00 0.00 H new ATOM 253 N TYR A 9 -4.477 -1.728 3.421 1.00 0.00 N ATOM 254 CA TYR A 9 -5.850 -1.375 3.757 1.00 0.00 C ATOM 255 C TYR A 9 -5.995 -1.102 5.250 1.00 0.00 C ATOM 256 O TYR A 9 -5.260 -1.660 6.068 1.00 0.00 O ATOM 257 CB TYR A 9 -6.827 -2.474 3.309 1.00 0.00 C ATOM 258 CG TYR A 9 -6.360 -3.896 3.573 1.00 0.00 C ATOM 259 CD1 TYR A 9 -5.987 -4.315 4.846 1.00 0.00 C ATOM 260 CD2 TYR A 9 -6.302 -4.822 2.539 1.00 0.00 C ATOM 261 CE1 TYR A 9 -5.567 -5.611 5.078 1.00 0.00 C ATOM 262 CE2 TYR A 9 -5.885 -6.120 2.764 1.00 0.00 C ATOM 263 CZ TYR A 9 -5.518 -6.509 4.034 1.00 0.00 C ATOM 264 OH TYR A 9 -5.101 -7.800 4.261 1.00 0.00 O ATOM 0 H TYR A 9 -4.319 -2.729 3.306 1.00 0.00 H new ATOM 0 HA TYR A 9 -6.099 -0.460 3.219 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -7.780 -2.321 3.816 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -7.012 -2.361 2.241 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -6.026 -3.615 5.668 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -6.588 -4.522 1.542 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -5.279 -5.918 6.072 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -5.847 -6.827 1.948 1.00 0.00 H new ATOM 0 HH TYR A 9 -5.126 -8.304 3.421 1.00 0.00 H new ATOM 274 N PHE A 10 -6.941 -0.242 5.590 1.00 0.00 N ATOM 275 CA PHE A 10 -7.201 0.121 6.971 1.00 0.00 C ATOM 276 C PHE A 10 -8.599 0.716 7.063 1.00 0.00 C ATOM 277 O PHE A 10 -9.148 0.796 8.180 1.00 0.00 O ATOM 278 CB PHE A 10 -6.154 1.128 7.465 1.00 0.00 C ATOM 279 CG PHE A 10 -6.205 1.389 8.945 1.00 0.00 C ATOM 280 CD1 PHE A 10 -6.213 0.338 9.849 1.00 0.00 C ATOM 281 CD2 PHE A 10 -6.246 2.686 9.431 1.00 0.00 C ATOM 282 CE1 PHE A 10 -6.259 0.576 11.209 1.00 0.00 C ATOM 283 CE2 PHE A 10 -6.292 2.930 10.791 1.00 0.00 C ATOM 284 CZ PHE A 10 -6.299 1.873 11.681 1.00 0.00 C ATOM 285 OXT PHE A 10 -9.138 1.087 5.997 1.00 0.00 O ATOM 0 H PHE A 10 -7.549 0.223 4.916 1.00 0.00 H new ATOM 0 HA PHE A 10 -7.138 -0.765 7.603 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -5.161 0.761 7.206 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -6.294 2.070 6.935 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -6.183 -0.679 9.486 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -6.242 3.516 8.740 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -6.264 -0.252 11.903 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -6.322 3.946 11.157 1.00 0.00 H new ATOM 0 HZ PHE A 10 -6.336 2.061 12.744 1.00 0.00 H new TER 295 PHE A 10