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= -0.856 (180deg=-0.00264) USER MOD Set 1.2: B 18 SER OG : rot -79:sc= -0.737 USER MOD Single : A 5 HIS : no HE2:sc= -0.585! C(o=-0.58!,f=-7.5!) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : B 15 THR OG1 : rot -151:sc= 1.28 USER MOD Single : B 20 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL B 11 1.040 8.831 4.941 1.00 0.00 N ATOM 2 CA VAL B 11 -0.320 9.177 5.412 1.00 0.00 C ATOM 3 C VAL B 11 -1.257 9.319 4.217 1.00 0.00 C ATOM 4 O VAL B 11 -1.953 10.325 4.065 1.00 0.00 O ATOM 5 CB VAL B 11 -0.316 10.488 6.233 1.00 0.00 C ATOM 6 CG1 VAL B 11 -1.607 10.637 7.029 1.00 0.00 C ATOM 7 CG2 VAL B 11 0.891 10.542 7.159 1.00 0.00 C ATOM 0 HA VAL B 11 -0.669 8.374 6.061 1.00 0.00 H new ATOM 0 HB VAL B 11 -0.250 11.321 5.533 1.00 0.00 H new ATOM 0 HG11 VAL B 11 -1.579 11.567 7.597 1.00 0.00 H new ATOM 0 HG12 VAL B 11 -2.456 10.655 6.345 1.00 0.00 H new ATOM 0 HG13 VAL B 11 -1.711 9.796 7.714 1.00 0.00 H new ATOM 0 HG21 VAL B 11 0.873 11.473 7.726 1.00 0.00 H new ATOM 0 HG22 VAL B 11 0.860 9.697 7.847 1.00 0.00 H new ATOM 0 HG23 VAL B 11 1.806 10.495 6.568 1.00 0.00 H new ATOM 19 N GLY B 12 -1.257 8.303 3.361 1.00 0.00 N ATOM 20 CA GLY B 12 -2.093 8.315 2.173 1.00 0.00 C ATOM 21 C GLY B 12 -1.584 9.278 1.118 1.00 0.00 C ATOM 22 O GLY B 12 -1.071 8.862 0.079 1.00 0.00 O ATOM 0 H GLY B 12 -0.688 7.464 3.470 1.00 0.00 H new ATOM 0 HA2 GLY B 12 -2.137 7.310 1.753 1.00 0.00 H new ATOM 0 HA3 GLY B 12 -3.111 8.589 2.451 1.00 0.00 H new ATOM 26 N ILE B 13 -1.706 10.565 1.398 1.00 0.00 N ATOM 27 CA ILE B 13 -1.243 11.597 0.487 1.00 0.00 C ATOM 28 C ILE B 13 0.284 11.638 0.472 1.00 0.00 C ATOM 29 O ILE B 13 0.926 11.612 1.525 1.00 0.00 O ATOM 30 CB ILE B 13 -1.816 12.988 0.863 1.00 0.00 C ATOM 31 CG1 ILE B 13 -1.283 14.066 -0.088 1.00 0.00 C ATOM 32 CG2 ILE B 13 -1.494 13.337 2.312 1.00 0.00 C ATOM 33 CD1 ILE B 13 -1.869 15.442 0.157 1.00 0.00 C ATOM 0 H ILE B 13 -2.126 10.921 2.257 1.00 0.00 H new ATOM 0 HA ILE B 13 -1.604 11.349 -0.511 1.00 0.00 H new ATOM 0 HB ILE B 13 -2.900 12.947 0.761 1.00 0.00 H new ATOM 0 HG12 ILE B 13 -0.199 14.120 0.010 1.00 0.00 H new ATOM 0 HG13 ILE B 13 -1.495 13.769 -1.115 1.00 0.00 H new ATOM 0 HG21 ILE B 13 -1.907 14.317 2.551 1.00 0.00 H new ATOM 0 HG22 ILE B 13 -1.932 12.588 2.972 1.00 0.00 H new ATOM 0 HG23 ILE B 13 -0.413 13.355 2.450 1.00 0.00 H new ATOM 0 HD11 ILE B 13 -1.444 16.150 -0.554 1.00 0.00 H new ATOM 0 HD12 ILE B 13 -2.951 15.405 0.029 1.00 0.00 H new ATOM 0 HD13 ILE B 13 -1.634 15.762 1.172 1.00 0.00 H new ATOM 45 N GLY B 14 0.857 11.677 -0.726 1.00 0.00 N ATOM 46 CA GLY B 14 2.302 11.702 -0.865 1.00 0.00 C ATOM 47 C GLY B 14 2.951 10.467 -0.280 1.00 0.00 C ATOM 48 O GLY B 14 4.051 10.524 0.262 1.00 0.00 O ATOM 0 H GLY B 14 0.344 11.692 -1.607 1.00 0.00 H new ATOM 0 HA2 GLY B 14 2.563 11.783 -1.920 1.00 0.00 H new ATOM 0 HA3 GLY B 14 2.698 12.588 -0.370 1.00 0.00 H new ATOM 52 N THR B 15 2.256 9.351 -0.386 1.00 0.00 N ATOM 53 CA THR B 15 2.749 8.092 0.136 1.00 0.00 C ATOM 54 C THR B 15 2.697 7.017 -0.949 1.00 0.00 C ATOM 55 O THR B 15 1.677 6.857 -1.619 1.00 0.00 O ATOM 56 CB THR B 15 1.915 7.648 1.356 1.00 0.00 C ATOM 57 OG1 THR B 15 1.755 8.755 2.261 1.00 0.00 O ATOM 58 CG2 THR B 15 2.582 6.489 2.082 1.00 0.00 C ATOM 0 H THR B 15 1.341 9.291 -0.833 1.00 0.00 H new ATOM 0 HA THR B 15 3.783 8.230 0.452 1.00 0.00 H new ATOM 0 HB THR B 15 0.939 7.316 1.001 1.00 0.00 H new ATOM 0 HG1 THR B 15 1.665 8.418 3.177 1.00 0.00 H new ATOM 0 HG21 THR B 15 1.973 6.197 2.937 1.00 0.00 H new ATOM 0 HG22 THR B 15 2.682 5.643 1.402 1.00 0.00 H new ATOM 0 HG23 THR B 15 3.569 6.796 2.428 1.00 0.00 H new ATOM 66 N PRO B 16 3.805 6.281 -1.147 1.00 0.00 N ATOM 67 CA PRO B 16 3.896 5.224 -2.164 1.00 0.00 C ATOM 68 C PRO B 16 3.088 3.975 -1.802 1.00 0.00 C ATOM 69 O PRO B 16 3.642 2.880 -1.668 1.00 0.00 O ATOM 70 CB PRO B 16 5.392 4.904 -2.206 1.00 0.00 C ATOM 71 CG PRO B 16 5.894 5.262 -0.851 1.00 0.00 C ATOM 72 CD PRO B 16 5.069 6.436 -0.401 1.00 0.00 C ATOM 0 HA PRO B 16 3.485 5.548 -3.120 1.00 0.00 H new ATOM 0 HB2 PRO B 16 5.565 3.851 -2.427 1.00 0.00 H new ATOM 0 HB3 PRO B 16 5.898 5.480 -2.981 1.00 0.00 H new ATOM 0 HG2 PRO B 16 5.789 4.424 -0.162 1.00 0.00 H new ATOM 0 HG3 PRO B 16 6.953 5.518 -0.882 1.00 0.00 H new ATOM 0 HD2 PRO B 16 4.903 6.419 0.676 1.00 0.00 H new ATOM 0 HD3 PRO B 16 5.558 7.382 -0.634 1.00 0.00 H new ATOM 80 N ILE B 17 1.780 4.146 -1.647 1.00 0.00 N ATOM 81 CA ILE B 17 0.894 3.042 -1.306 1.00 0.00 C ATOM 82 C ILE B 17 0.950 1.971 -2.386 1.00 0.00 C ATOM 83 O ILE B 17 1.038 2.271 -3.576 1.00 0.00 O ATOM 84 CB ILE B 17 -0.565 3.505 -1.130 1.00 0.00 C ATOM 85 CG1 ILE B 17 -0.633 4.721 -0.200 1.00 0.00 C ATOM 86 CG2 ILE B 17 -1.425 2.370 -0.585 1.00 0.00 C ATOM 87 CD1 ILE B 17 -2.032 5.269 -0.016 1.00 0.00 C ATOM 0 H ILE B 17 1.309 5.044 -1.753 1.00 0.00 H new ATOM 0 HA ILE B 17 1.240 2.635 -0.356 1.00 0.00 H new ATOM 0 HB ILE B 17 -0.954 3.794 -2.106 1.00 0.00 H new ATOM 0 HG12 ILE B 17 -0.229 4.445 0.774 1.00 0.00 H new ATOM 0 HG13 ILE B 17 0.007 5.508 -0.599 1.00 0.00 H new ATOM 0 HG21 ILE B 17 -2.452 2.716 -0.467 1.00 0.00 H new ATOM 0 HG22 ILE B 17 -1.402 1.530 -1.280 1.00 0.00 H new ATOM 0 HG23 ILE B 17 -1.036 2.051 0.382 1.00 0.00 H new ATOM 0 HD11 ILE B 17 -2.001 6.128 0.654 1.00 0.00 H new ATOM 0 HD12 ILE B 17 -2.432 5.577 -0.982 1.00 0.00 H new ATOM 0 HD13 ILE B 17 -2.672 4.497 0.412 1.00 0.00 H new ATOM 99 N SER B 18 0.912 0.728 -1.956 1.00 0.00 N ATOM 100 CA SER B 18 0.974 -0.408 -2.858 1.00 0.00 C ATOM 101 C SER B 18 0.434 -1.654 -2.164 1.00 0.00 C ATOM 102 O SER B 18 -0.307 -1.544 -1.187 1.00 0.00 O ATOM 103 CB SER B 18 2.421 -0.595 -3.323 1.00 0.00 C ATOM 104 OG SER B 18 3.328 -0.181 -2.315 1.00 0.00 O ATOM 0 H SER B 18 0.837 0.474 -0.971 1.00 0.00 H new ATOM 0 HA SER B 18 0.352 -0.230 -3.735 1.00 0.00 H new ATOM 0 HB2 SER B 18 2.597 -1.642 -3.570 1.00 0.00 H new ATOM 0 HB3 SER B 18 2.593 -0.020 -4.233 1.00 0.00 H new ATOM 0 HG SER B 18 3.404 0.796 -2.325 1.00 0.00 H new ATOM 110 N PHE B 19 0.783 -2.828 -2.665 1.00 0.00 N ATOM 111 CA PHE B 19 0.306 -4.079 -2.085 1.00 0.00 C ATOM 112 C PHE B 19 1.455 -5.056 -1.856 1.00 0.00 C ATOM 113 O PHE B 19 2.564 -4.855 -2.349 1.00 0.00 O ATOM 114 CB PHE B 19 -0.737 -4.742 -2.999 1.00 0.00 C ATOM 115 CG PHE B 19 -1.985 -3.931 -3.234 1.00 0.00 C ATOM 116 CD1 PHE B 19 -1.965 -2.812 -4.054 1.00 0.00 C ATOM 117 CD2 PHE B 19 -3.179 -4.294 -2.636 1.00 0.00 C ATOM 118 CE1 PHE B 19 -3.112 -2.073 -4.270 1.00 0.00 C ATOM 119 CE2 PHE B 19 -4.330 -3.558 -2.848 1.00 0.00 C ATOM 120 CZ PHE B 19 -4.296 -2.447 -3.666 1.00 0.00 C ATOM 0 H PHE B 19 1.395 -2.944 -3.473 1.00 0.00 H new ATOM 0 HA PHE B 19 -0.151 -3.835 -1.126 1.00 0.00 H new ATOM 0 HB2 PHE B 19 -0.272 -4.953 -3.962 1.00 0.00 H new ATOM 0 HB3 PHE B 19 -1.021 -5.701 -2.565 1.00 0.00 H new ATOM 0 HD1 PHE B 19 -1.042 -2.515 -4.529 1.00 0.00 H new ATOM 0 HD2 PHE B 19 -3.212 -5.163 -1.996 1.00 0.00 H new ATOM 0 HE1 PHE B 19 -3.083 -1.204 -4.910 1.00 0.00 H new ATOM 0 HE2 PHE B 19 -5.255 -3.852 -2.374 1.00 0.00 H new ATOM 0 HZ PHE B 19 -5.194 -1.871 -3.833 1.00 0.00 H new ATOM 130 N TYR B 20 1.170 -6.115 -1.113 1.00 0.00 N ATOM 131 CA TYR B 20 2.150 -7.152 -0.822 1.00 0.00 C ATOM 132 C TYR B 20 1.442 -8.461 -0.534 1.00 0.00 C ATOM 133 O TYR B 20 0.237 -8.478 -0.273 1.00 0.00 O ATOM 134 CB TYR B 20 3.055 -6.780 0.359 1.00 0.00 C ATOM 135 CG TYR B 20 2.352 -6.668 1.701 1.00 0.00 C ATOM 136 CD1 TYR B 20 2.099 -7.796 2.476 1.00 0.00 C ATOM 137 CD2 TYR B 20 1.964 -5.435 2.202 1.00 0.00 C ATOM 138 CE1 TYR B 20 1.474 -7.694 3.703 1.00 0.00 C ATOM 139 CE2 TYR B 20 1.342 -5.324 3.430 1.00 0.00 C ATOM 140 CZ TYR B 20 1.098 -6.455 4.176 1.00 0.00 C ATOM 141 OH TYR B 20 0.479 -6.347 5.399 1.00 0.00 O ATOM 0 H TYR B 20 0.254 -6.280 -0.695 1.00 0.00 H new ATOM 0 HA TYR B 20 2.786 -7.257 -1.701 1.00 0.00 H new ATOM 0 HB2 TYR B 20 3.844 -7.528 0.441 1.00 0.00 H new ATOM 0 HB3 TYR B 20 3.539 -5.828 0.140 1.00 0.00 H new ATOM 0 HD1 TYR B 20 2.397 -8.768 2.111 1.00 0.00 H new ATOM 0 HD2 TYR B 20 2.152 -4.544 1.621 1.00 0.00 H new ATOM 0 HE1 TYR B 20 1.281 -8.580 4.289 1.00 0.00 H new ATOM 0 HE2 TYR B 20 1.048 -4.354 3.803 1.00 0.00 H new ATOM 0 HH TYR B 20 0.281 -5.405 5.584 1.00 0.00 H new ATOM 151 N GLY B 21 2.198 -9.541 -0.588 1.00 0.00 N ATOM 152 CA GLY B 21 1.645 -10.860 -0.335 1.00 0.00 C ATOM 153 C GLY B 21 0.515 -11.203 -1.285 1.00 0.00 C ATOM 154 O GLY B 21 0.627 -10.887 -2.488 1.00 0.00 O ATOM 155 OXT GLY B 21 -0.498 -11.766 -0.836 1.00 0.00 O ATOM 0 H GLY B 21 3.195 -9.532 -0.804 1.00 0.00 H new ATOM 0 HA2 GLY B 21 2.434 -11.606 -0.428 1.00 0.00 H new ATOM 0 HA3 GLY B 21 1.281 -10.908 0.691 1.00 0.00 H new TER 159 GLY B 21 ATOM 160 N GLY A 1 4.348 -2.135 -0.824 1.00 0.00 N ATOM 161 CA GLY A 1 5.689 -2.459 -1.260 1.00 0.00 C ATOM 162 C GLY A 1 5.766 -2.615 -2.764 1.00 0.00 C ATOM 163 O GLY A 1 6.750 -2.222 -3.389 1.00 0.00 O ATOM 0 H2 GLY A 1 4.334 -2.036 0.211 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.375 -1.675 -0.940 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.014 -3.383 -0.781 1.00 0.00 H new ATOM 167 N GLY A 2 4.724 -3.194 -3.344 1.00 0.00 N ATOM 168 CA GLY A 2 4.683 -3.404 -4.776 1.00 0.00 C ATOM 169 C GLY A 2 3.402 -4.074 -5.196 1.00 0.00 C ATOM 170 O GLY A 2 2.309 -3.625 -4.846 1.00 0.00 O ATOM 0 H GLY A 2 3.900 -3.524 -2.842 1.00 0.00 H new ATOM 0 HA2 GLY A 2 4.780 -2.447 -5.289 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.532 -4.016 -5.080 1.00 0.00 H new ATOM 174 N ALA A 3 3.540 -5.157 -5.925 1.00 0.00 N ATOM 175 CA ALA A 3 2.396 -5.928 -6.377 1.00 0.00 C ATOM 176 C ALA A 3 2.103 -7.036 -5.373 1.00 0.00 C ATOM 177 O ALA A 3 3.018 -7.727 -4.927 1.00 0.00 O ATOM 178 CB ALA A 3 2.655 -6.509 -7.759 1.00 0.00 C ATOM 0 H ALA A 3 4.442 -5.530 -6.222 1.00 0.00 H new ATOM 0 HA ALA A 3 1.528 -5.273 -6.447 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.786 -7.084 -8.081 1.00 0.00 H new ATOM 0 HB2 ALA A 3 2.837 -5.699 -8.466 1.00 0.00 H new ATOM 0 HB3 ALA A 3 3.528 -7.161 -7.722 1.00 0.00 H new ATOM 184 N GLY A 4 0.839 -7.198 -5.012 1.00 0.00 N ATOM 185 CA GLY A 4 0.476 -8.225 -4.056 1.00 0.00 C ATOM 186 C GLY A 4 -1.018 -8.301 -3.831 1.00 0.00 C ATOM 187 O GLY A 4 -1.798 -8.175 -4.775 1.00 0.00 O ATOM 0 H GLY A 4 0.060 -6.640 -5.362 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.837 -9.191 -4.410 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.974 -8.027 -3.107 1.00 0.00 H new ATOM 191 N HIS A 5 -1.422 -8.513 -2.585 1.00 0.00 N ATOM 192 CA HIS A 5 -2.838 -8.614 -2.251 1.00 0.00 C ATOM 193 C HIS A 5 -3.203 -7.682 -1.101 1.00 0.00 C ATOM 194 O HIS A 5 -4.220 -6.994 -1.152 1.00 0.00 O ATOM 195 CB HIS A 5 -3.217 -10.055 -1.883 1.00 0.00 C ATOM 196 CG HIS A 5 -3.011 -11.046 -2.990 1.00 0.00 C ATOM 197 ND1 HIS A 5 -1.771 -11.506 -3.374 1.00 0.00 N ATOM 198 CD2 HIS A 5 -3.901 -11.653 -3.809 1.00 0.00 C ATOM 199 CE1 HIS A 5 -1.901 -12.347 -4.377 1.00 0.00 C ATOM 200 NE2 HIS A 5 -3.186 -12.457 -4.663 1.00 0.00 N ATOM 0 H HIS A 5 -0.791 -8.618 -1.790 1.00 0.00 H new ATOM 0 HA HIS A 5 -3.399 -8.315 -3.136 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -2.629 -10.364 -1.019 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -4.264 -10.078 -1.580 1.00 0.00 H new ATOM 0 HD1 HIS A 5 -0.886 -11.235 -2.945 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -4.974 -11.528 -3.794 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -1.095 -12.860 -4.881 1.00 0.00 H new ATOM 209 N VAL A 6 -2.375 -7.662 -0.066 1.00 0.00 N ATOM 210 CA VAL A 6 -2.624 -6.811 1.090 1.00 0.00 C ATOM 211 C VAL A 6 -2.027 -5.427 0.859 1.00 0.00 C ATOM 212 O VAL A 6 -0.847 -5.304 0.539 1.00 0.00 O ATOM 213 CB VAL A 6 -2.031 -7.419 2.380 1.00 0.00 C ATOM 214 CG1 VAL A 6 -2.452 -6.615 3.601 1.00 0.00 C ATOM 215 CG2 VAL A 6 -2.445 -8.876 2.527 1.00 0.00 C ATOM 0 H VAL A 6 -1.526 -8.224 -0.003 1.00 0.00 H new ATOM 0 HA VAL A 6 -3.704 -6.731 1.215 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.944 -7.378 2.306 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.022 -7.062 4.497 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -2.097 -5.589 3.501 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.539 -6.616 3.680 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.017 -9.285 3.442 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -3.532 -8.942 2.574 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.083 -9.445 1.671 1.00 0.00 H new ATOM 225 N PRO A 7 -2.833 -4.367 0.998 1.00 0.00 N ATOM 226 CA PRO A 7 -2.373 -2.994 0.786 1.00 0.00 C ATOM 227 C PRO A 7 -1.422 -2.509 1.880 1.00 0.00 C ATOM 228 O PRO A 7 -1.783 -2.452 3.056 1.00 0.00 O ATOM 229 CB PRO A 7 -3.665 -2.163 0.798 1.00 0.00 C ATOM 230 CG PRO A 7 -4.786 -3.149 0.748 1.00 0.00 C ATOM 231 CD PRO A 7 -4.255 -4.415 1.353 1.00 0.00 C ATOM 0 HA PRO A 7 -1.804 -2.909 -0.140 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -3.726 -1.548 1.696 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -3.702 -1.486 -0.055 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.650 -2.785 1.303 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.113 -3.315 -0.278 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.403 -4.441 2.433 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -4.746 -5.297 0.942 1.00 0.00 H new ATOM 239 N GLU A 8 -0.218 -2.131 1.475 1.00 0.00 N ATOM 240 CA GLU A 8 0.786 -1.617 2.395 1.00 0.00 C ATOM 241 C GLU A 8 0.703 -0.099 2.464 1.00 0.00 C ATOM 242 O GLU A 8 1.638 0.610 2.094 1.00 0.00 O ATOM 243 CB GLU A 8 2.199 -2.068 1.993 1.00 0.00 C ATOM 244 CG GLU A 8 2.349 -2.408 0.519 1.00 0.00 C ATOM 245 CD GLU A 8 3.762 -2.816 0.146 1.00 0.00 C ATOM 246 OE1 GLU A 8 4.302 -3.768 0.746 1.00 0.00 O ATOM 0 H GLU A 8 0.089 -2.172 0.503 1.00 0.00 H new ATOM 0 HA GLU A 8 0.582 -2.026 3.384 1.00 0.00 H new ATOM 0 HB2 GLU A 8 2.906 -1.278 2.246 1.00 0.00 H new ATOM 0 HB3 GLU A 8 2.472 -2.941 2.585 1.00 0.00 H new ATOM 0 HG2 GLU A 8 1.664 -3.218 0.267 1.00 0.00 H new ATOM 0 HG3 GLU A 8 2.056 -1.545 -0.079 1.00 0.00 H new ATOM 253 N TYR A 9 -0.436 0.388 2.927 1.00 0.00 N ATOM 254 CA TYR A 9 -0.667 1.820 3.051 1.00 0.00 C ATOM 255 C TYR A 9 -0.009 2.379 4.307 1.00 0.00 C ATOM 256 O TYR A 9 0.020 1.727 5.351 1.00 0.00 O ATOM 257 CB TYR A 9 -2.169 2.139 3.041 1.00 0.00 C ATOM 258 CG TYR A 9 -3.044 1.118 3.746 1.00 0.00 C ATOM 259 CD1 TYR A 9 -2.808 0.743 5.064 1.00 0.00 C ATOM 260 CD2 TYR A 9 -4.116 0.532 3.084 1.00 0.00 C ATOM 261 CE1 TYR A 9 -3.610 -0.186 5.698 1.00 0.00 C ATOM 262 CE2 TYR A 9 -4.923 -0.397 3.712 1.00 0.00 C ATOM 263 CZ TYR A 9 -4.666 -0.753 5.018 1.00 0.00 C ATOM 264 OH TYR A 9 -5.468 -1.679 5.645 1.00 0.00 O ATOM 0 H TYR A 9 -1.221 -0.191 3.225 1.00 0.00 H new ATOM 0 HA TYR A 9 -0.210 2.303 2.187 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -2.322 3.112 3.508 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -2.500 2.227 2.006 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -1.983 1.186 5.602 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -4.322 0.808 2.060 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -3.410 -0.467 6.722 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -5.752 -0.842 3.182 1.00 0.00 H new ATOM 0 HH TYR A 9 -6.166 -1.979 5.026 1.00 0.00 H new ATOM 274 N PHE A 10 0.510 3.592 4.191 1.00 0.00 N ATOM 275 CA PHE A 10 1.166 4.270 5.300 1.00 0.00 C ATOM 276 C PHE A 10 0.889 5.762 5.208 1.00 0.00 C ATOM 277 O PHE A 10 1.377 6.521 6.068 1.00 0.00 O ATOM 278 CB PHE A 10 2.685 4.033 5.293 1.00 0.00 C ATOM 279 CG PHE A 10 3.101 2.625 5.624 1.00 0.00 C ATOM 280 CD1 PHE A 10 3.234 1.671 4.628 1.00 0.00 C ATOM 281 CD2 PHE A 10 3.375 2.262 6.934 1.00 0.00 C ATOM 282 CE1 PHE A 10 3.626 0.381 4.932 1.00 0.00 C ATOM 283 CE2 PHE A 10 3.770 0.975 7.243 1.00 0.00 C ATOM 284 CZ PHE A 10 3.894 0.032 6.241 1.00 0.00 C ATOM 285 OXT PHE A 10 0.194 6.178 4.253 1.00 0.00 O ATOM 0 H PHE A 10 0.489 4.134 3.327 1.00 0.00 H new ATOM 0 HA PHE A 10 0.767 3.864 6.229 1.00 0.00 H new ATOM 0 HB2 PHE A 10 3.075 4.291 4.309 1.00 0.00 H new ATOM 0 HB3 PHE A 10 3.149 4.713 6.008 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.029 1.939 3.602 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.278 2.994 7.722 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.723 -0.354 4.146 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.982 0.706 8.267 1.00 0.00 H new ATOM 0 HZ PHE A 10 4.200 -0.976 6.481 1.00 0.00 H new TER 295 PHE A 10