USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 158 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 Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.324 X(o=-0.32,f=-0.15) USER MOD Single : A 19 THR OG1 : rot -76:sc= 0.364 USER MOD ----------------------------------------------------------------- ATOM 20 N GLY A 2 2.157 1.962 -1.811 1.00 70.21 N ATOM 21 CA GLY A 2 1.998 3.378 -2.083 1.00 52.40 C ATOM 22 C GLY A 2 2.292 3.728 -3.528 1.00 51.04 C ATOM 23 O GLY A 2 1.837 4.756 -4.030 1.00 13.40 O ATOM 0 HA2 GLY A 2 0.979 3.679 -1.840 1.00 52.40 H new ATOM 0 HA3 GLY A 2 2.663 3.947 -1.432 1.00 52.40 H new ATOM 27 N ILE A 3 3.056 2.872 -4.199 1.00 13.13 N ATOM 28 CA ILE A 3 3.410 3.097 -5.595 1.00 21.34 C ATOM 29 C ILE A 3 2.829 2.008 -6.491 1.00 43.52 C ATOM 30 O ILE A 3 2.587 2.232 -7.678 1.00 25.52 O ATOM 31 CB ILE A 3 4.937 3.144 -5.787 1.00 65.21 C ATOM 32 CG1 ILE A 3 5.553 4.223 -4.894 1.00 30.44 C ATOM 33 CG2 ILE A 3 5.280 3.399 -7.247 1.00 54.04 C ATOM 34 CD1 ILE A 3 4.993 5.606 -5.143 1.00 21.51 C ATOM 0 H ILE A 3 3.441 2.017 -3.798 1.00 13.13 H new ATOM 0 HA ILE A 3 2.987 4.061 -5.877 1.00 21.34 H new ATOM 0 HB ILE A 3 5.354 2.179 -5.499 1.00 65.21 H new ATOM 0 HG12 ILE A 3 5.389 3.956 -3.850 1.00 30.44 H new ATOM 0 HG13 ILE A 3 6.631 4.242 -5.053 1.00 30.44 H new ATOM 0 HG21 ILE A 3 6.363 3.429 -7.366 1.00 54.04 H new ATOM 0 HG22 ILE A 3 4.869 2.598 -7.862 1.00 54.04 H new ATOM 0 HG23 ILE A 3 4.854 4.352 -7.560 1.00 54.04 H new ATOM 0 HD11 ILE A 3 5.475 6.320 -4.475 1.00 21.51 H new ATOM 0 HD12 ILE A 3 5.180 5.894 -6.178 1.00 21.51 H new ATOM 0 HD13 ILE A 3 3.919 5.603 -4.956 1.00 21.51 H new ATOM 46 N ILE A 4 2.606 0.832 -5.916 1.00 24.14 N ATOM 47 CA ILE A 4 2.051 -0.290 -6.662 1.00 31.10 C ATOM 48 C ILE A 4 0.566 -0.083 -6.942 1.00 23.01 C ATOM 49 O ILE A 4 0.021 -0.636 -7.897 1.00 3.41 O ATOM 50 CB ILE A 4 2.239 -1.618 -5.905 1.00 33.11 C ATOM 51 CG1 ILE A 4 3.721 -1.855 -5.606 1.00 75.04 C ATOM 52 CG2 ILE A 4 1.664 -2.773 -6.711 1.00 71.21 C ATOM 53 CD1 ILE A 4 3.969 -3.001 -4.651 1.00 73.42 C ATOM 0 H ILE A 4 2.801 0.631 -4.935 1.00 24.14 H new ATOM 0 HA ILE A 4 2.593 -0.340 -7.606 1.00 31.10 H new ATOM 0 HB ILE A 4 1.702 -1.559 -4.958 1.00 33.11 H new ATOM 0 HG12 ILE A 4 4.245 -2.052 -6.541 1.00 75.04 H new ATOM 0 HG13 ILE A 4 4.149 -0.944 -5.187 1.00 75.04 H new ATOM 0 HG21 ILE A 4 1.805 -3.705 -6.163 1.00 71.21 H new ATOM 0 HG22 ILE A 4 0.600 -2.607 -6.877 1.00 71.21 H new ATOM 0 HG23 ILE A 4 2.175 -2.836 -7.672 1.00 71.21 H new ATOM 0 HD11 ILE A 4 5.041 -3.111 -4.485 1.00 73.42 H new ATOM 0 HD12 ILE A 4 3.474 -2.797 -3.702 1.00 73.42 H new ATOM 0 HD13 ILE A 4 3.571 -3.922 -5.077 1.00 73.42 H new ATOM 65 N ALA A 5 -0.082 0.718 -6.103 1.00 52.42 N ATOM 66 CA ALA A 5 -1.503 1.002 -6.262 1.00 51.15 C ATOM 67 C ALA A 5 -1.730 2.118 -7.277 1.00 2.14 C ATOM 68 O ALA A 5 -2.794 2.209 -7.887 1.00 70.41 O ATOM 69 CB ALA A 5 -2.121 1.371 -4.922 1.00 31.11 C ATOM 0 H ALA A 5 0.354 1.182 -5.306 1.00 52.42 H new ATOM 0 HA ALA A 5 -1.988 0.101 -6.637 1.00 51.15 H new ATOM 0 HB1 ALA A 5 -3.182 1.580 -5.056 1.00 31.11 H new ATOM 0 HB2 ALA A 5 -2.000 0.542 -4.225 1.00 31.11 H new ATOM 0 HB3 ALA A 5 -1.624 2.256 -4.523 1.00 31.11 H new ATOM 75 N GLY A 6 -0.722 2.967 -7.451 1.00 5.32 N ATOM 76 CA GLY A 6 -0.832 4.067 -8.392 1.00 22.25 C ATOM 77 C GLY A 6 -0.111 3.789 -9.696 1.00 21.44 C ATOM 78 O GLY A 6 -0.362 4.449 -10.704 1.00 73.43 O ATOM 0 H GLY A 6 0.169 2.913 -6.957 1.00 5.32 H new ATOM 0 HA2 GLY A 6 -1.885 4.262 -8.597 1.00 22.25 H new ATOM 0 HA3 GLY A 6 -0.423 4.970 -7.940 1.00 22.25 H new ATOM 82 N ILE A 7 0.789 2.811 -9.676 1.00 35.24 N ATOM 83 CA ILE A 7 1.548 2.448 -10.865 1.00 63.05 C ATOM 84 C ILE A 7 0.623 2.175 -12.046 1.00 70.53 C ATOM 85 O ILE A 7 0.968 2.452 -13.195 1.00 40.13 O ATOM 86 CB ILE A 7 2.425 1.207 -10.617 1.00 22.43 C ATOM 87 CG1 ILE A 7 3.289 0.911 -11.845 1.00 33.23 C ATOM 88 CG2 ILE A 7 1.557 0.006 -10.271 1.00 24.21 C ATOM 89 CD1 ILE A 7 4.198 2.055 -12.234 1.00 55.52 C ATOM 0 H ILE A 7 1.010 2.256 -8.849 1.00 35.24 H new ATOM 0 HA ILE A 7 2.191 3.296 -11.099 1.00 63.05 H new ATOM 0 HB ILE A 7 3.085 1.410 -9.773 1.00 22.43 H new ATOM 0 HG12 ILE A 7 3.895 0.027 -11.648 1.00 33.23 H new ATOM 0 HG13 ILE A 7 2.640 0.671 -12.687 1.00 33.23 H new ATOM 0 HG21 ILE A 7 2.191 -0.864 -10.098 1.00 24.21 H new ATOM 0 HG22 ILE A 7 0.982 0.220 -9.370 1.00 24.21 H new ATOM 0 HG23 ILE A 7 0.875 -0.200 -11.096 1.00 24.21 H new ATOM 0 HD11 ILE A 7 4.780 1.775 -13.112 1.00 55.52 H new ATOM 0 HD12 ILE A 7 3.597 2.935 -12.463 1.00 55.52 H new ATOM 0 HD13 ILE A 7 4.873 2.281 -11.408 1.00 55.52 H new ATOM 101 N ILE A 8 -0.554 1.631 -11.755 1.00 62.42 N ATOM 102 CA ILE A 8 -1.530 1.323 -12.793 1.00 31.43 C ATOM 103 C ILE A 8 -2.152 2.595 -13.358 1.00 1.23 C ATOM 104 O ILE A 8 -2.529 2.649 -14.529 1.00 25.14 O ATOM 105 CB ILE A 8 -2.650 0.411 -12.259 1.00 34.43 C ATOM 106 CG1 ILE A 8 -3.459 1.137 -11.182 1.00 74.21 C ATOM 107 CG2 ILE A 8 -2.065 -0.881 -11.708 1.00 5.12 C ATOM 108 CD1 ILE A 8 -4.591 0.309 -10.615 1.00 72.42 C ATOM 0 H ILE A 8 -0.855 1.395 -10.809 1.00 62.42 H new ATOM 0 HA ILE A 8 -0.994 0.801 -13.585 1.00 31.43 H new ATOM 0 HB ILE A 8 -3.318 0.162 -13.083 1.00 34.43 H new ATOM 0 HG12 ILE A 8 -2.791 1.428 -10.371 1.00 74.21 H new ATOM 0 HG13 ILE A 8 -3.867 2.056 -11.603 1.00 74.21 H new ATOM 0 HG21 ILE A 8 -2.870 -1.514 -11.335 1.00 5.12 H new ATOM 0 HG22 ILE A 8 -1.529 -1.404 -12.500 1.00 5.12 H new ATOM 0 HG23 ILE A 8 -1.377 -0.651 -10.894 1.00 5.12 H new ATOM 0 HD11 ILE A 8 -5.121 0.887 -9.858 1.00 72.42 H new ATOM 0 HD12 ILE A 8 -5.281 0.040 -11.415 1.00 72.42 H new ATOM 0 HD13 ILE A 8 -4.188 -0.598 -10.164 1.00 72.42 H new ATOM 120 N LYS A 9 -2.255 3.620 -12.518 1.00 33.20 N ATOM 121 CA LYS A 9 -2.828 4.895 -12.933 1.00 33.23 C ATOM 122 C LYS A 9 -1.826 5.701 -13.753 1.00 31.40 C ATOM 123 O LYS A 9 -2.202 6.617 -14.485 1.00 25.51 O ATOM 124 CB LYS A 9 -3.268 5.702 -11.709 1.00 71.11 C ATOM 125 CG LYS A 9 -4.232 6.829 -12.038 1.00 70.40 C ATOM 126 CD LYS A 9 -4.906 7.368 -10.788 1.00 13.41 C ATOM 127 CE LYS A 9 -6.032 6.457 -10.324 1.00 23.53 C ATOM 128 NZ LYS A 9 -7.066 7.200 -9.552 1.00 41.35 N ATOM 0 H LYS A 9 -1.949 3.592 -11.545 1.00 33.20 H new ATOM 0 HA LYS A 9 -3.698 4.688 -13.557 1.00 33.23 H new ATOM 0 HB2 LYS A 9 -3.739 5.030 -10.991 1.00 71.11 H new ATOM 0 HB3 LYS A 9 -2.386 6.120 -11.223 1.00 71.11 H new ATOM 0 HG2 LYS A 9 -3.695 7.634 -12.539 1.00 70.40 H new ATOM 0 HG3 LYS A 9 -4.989 6.470 -12.735 1.00 70.40 H new ATOM 0 HD2 LYS A 9 -4.169 7.471 -9.992 1.00 13.41 H new ATOM 0 HD3 LYS A 9 -5.301 8.364 -10.987 1.00 13.41 H new ATOM 0 HE2 LYS A 9 -6.496 5.984 -11.189 1.00 23.53 H new ATOM 0 HE3 LYS A 9 -5.621 5.659 -9.706 1.00 23.53 H new ATOM 0 HZ1 LYS A 9 -7.815 6.543 -9.254 1.00 41.35 H new ATOM 0 HZ2 LYS A 9 -6.629 7.631 -8.712 1.00 41.35 H new ATOM 0 HZ3 LYS A 9 -7.476 7.946 -10.150 1.00 41.35 H new ATOM 142 N VAL A 10 -0.549 5.353 -13.627 1.00 33.30 N ATOM 143 CA VAL A 10 0.507 6.042 -14.359 1.00 33.03 C ATOM 144 C VAL A 10 0.882 5.284 -15.627 1.00 75.31 C ATOM 145 O VAL A 10 1.023 5.876 -16.697 1.00 72.14 O ATOM 146 CB VAL A 10 1.766 6.222 -13.490 1.00 71.12 C ATOM 147 CG1 VAL A 10 2.843 6.972 -14.259 1.00 54.15 C ATOM 148 CG2 VAL A 10 1.422 6.945 -12.197 1.00 33.23 C ATOM 0 H VAL A 10 -0.221 4.598 -13.025 1.00 33.30 H new ATOM 0 HA VAL A 10 0.117 7.023 -14.629 1.00 33.03 H new ATOM 0 HB VAL A 10 2.155 5.236 -13.236 1.00 71.12 H new ATOM 0 HG11 VAL A 10 3.725 7.090 -13.629 1.00 54.15 H new ATOM 0 HG12 VAL A 10 3.109 6.410 -15.154 1.00 54.15 H new ATOM 0 HG13 VAL A 10 2.468 7.955 -14.546 1.00 54.15 H new ATOM 0 HG21 VAL A 10 2.323 7.063 -11.595 1.00 33.23 H new ATOM 0 HG22 VAL A 10 1.008 7.927 -12.428 1.00 33.23 H new ATOM 0 HG23 VAL A 10 0.688 6.364 -11.639 1.00 33.23 H new ATOM 158 N ILE A 11 1.041 3.971 -15.500 1.00 33.25 N ATOM 159 CA ILE A 11 1.398 3.131 -16.636 1.00 54.13 C ATOM 160 C ILE A 11 0.459 3.372 -17.814 1.00 22.02 C ATOM 161 O ILE A 11 0.851 3.235 -18.973 1.00 1.11 O ATOM 162 CB ILE A 11 1.364 1.637 -16.265 1.00 20.21 C ATOM 163 CG1 ILE A 11 1.968 0.795 -17.391 1.00 51.31 C ATOM 164 CG2 ILE A 11 -0.062 1.196 -15.973 1.00 74.50 C ATOM 165 CD1 ILE A 11 2.624 -0.479 -16.908 1.00 33.30 C ATOM 0 H ILE A 11 0.928 3.466 -14.621 1.00 33.25 H new ATOM 0 HA ILE A 11 2.414 3.403 -16.922 1.00 54.13 H new ATOM 0 HB ILE A 11 1.961 1.488 -15.365 1.00 20.21 H new ATOM 0 HG12 ILE A 11 1.184 0.542 -18.105 1.00 51.31 H new ATOM 0 HG13 ILE A 11 2.705 1.394 -17.926 1.00 51.31 H new ATOM 0 HG21 ILE A 11 -0.069 0.138 -15.712 1.00 74.50 H new ATOM 0 HG22 ILE A 11 -0.460 1.777 -15.141 1.00 74.50 H new ATOM 0 HG23 ILE A 11 -0.681 1.356 -16.856 1.00 74.50 H new ATOM 0 HD11 ILE A 11 3.030 -1.025 -17.760 1.00 33.30 H new ATOM 0 HD12 ILE A 11 3.430 -0.234 -16.217 1.00 33.30 H new ATOM 0 HD13 ILE A 11 1.885 -1.098 -16.399 1.00 33.30 H new ATOM 177 N LYS A 12 -0.783 3.733 -17.509 1.00 44.52 N ATOM 178 CA LYS A 12 -1.778 3.997 -18.541 1.00 52.42 C ATOM 179 C LYS A 12 -1.487 5.314 -19.254 1.00 63.24 C ATOM 180 O LYS A 12 -1.653 5.423 -20.469 1.00 73.32 O ATOM 181 CB LYS A 12 -3.180 4.037 -17.928 1.00 60.55 C ATOM 182 CG LYS A 12 -3.683 2.678 -17.473 1.00 61.42 C ATOM 183 CD LYS A 12 -3.876 1.733 -18.647 1.00 72.53 C ATOM 184 CE LYS A 12 -4.404 0.380 -18.193 1.00 43.12 C ATOM 185 NZ LYS A 12 -4.044 -0.705 -19.148 1.00 1.41 N ATOM 0 H LYS A 12 -1.124 3.849 -16.555 1.00 44.52 H new ATOM 0 HA LYS A 12 -1.729 3.190 -19.272 1.00 52.42 H new ATOM 0 HB2 LYS A 12 -3.176 4.717 -17.077 1.00 60.55 H new ATOM 0 HB3 LYS A 12 -3.876 4.446 -18.660 1.00 60.55 H new ATOM 0 HG2 LYS A 12 -2.974 2.244 -16.768 1.00 61.42 H new ATOM 0 HG3 LYS A 12 -4.627 2.798 -16.942 1.00 61.42 H new ATOM 0 HD2 LYS A 12 -4.571 2.175 -19.361 1.00 72.53 H new ATOM 0 HD3 LYS A 12 -2.928 1.599 -19.167 1.00 72.53 H new ATOM 0 HE2 LYS A 12 -4.001 0.145 -17.208 1.00 43.12 H new ATOM 0 HE3 LYS A 12 -5.488 0.429 -18.091 1.00 43.12 H new ATOM 0 HZ1 LYS A 12 -4.422 -1.611 -18.803 1.00 1.41 H new ATOM 0 HZ2 LYS A 12 -4.450 -0.494 -20.082 1.00 1.41 H new ATOM 0 HZ3 LYS A 12 -3.009 -0.769 -19.226 1.00 1.41 H new ATOM 199 N SER A 13 -1.050 6.311 -18.492 1.00 25.23 N ATOM 200 CA SER A 13 -0.737 7.621 -19.051 1.00 21.31 C ATOM 201 C SER A 13 0.521 7.558 -19.912 1.00 22.24 C ATOM 202 O SER A 13 0.618 8.228 -20.941 1.00 31.14 O ATOM 203 CB SER A 13 -0.551 8.646 -17.931 1.00 34.14 C ATOM 204 OG SER A 13 -1.577 8.531 -16.959 1.00 25.30 O ATOM 0 H SER A 13 -0.904 6.237 -17.485 1.00 25.23 H new ATOM 0 HA SER A 13 -1.572 7.929 -19.680 1.00 21.31 H new ATOM 0 HB2 SER A 13 0.420 8.501 -17.458 1.00 34.14 H new ATOM 0 HB3 SER A 13 -0.554 9.652 -18.350 1.00 34.14 H new ATOM 0 HG SER A 13 -1.435 9.196 -16.253 1.00 25.30 H new ATOM 210 N LEU A 14 1.483 6.748 -19.483 1.00 43.22 N ATOM 211 CA LEU A 14 2.737 6.596 -20.213 1.00 40.35 C ATOM 212 C LEU A 14 2.497 5.971 -21.584 1.00 15.40 C ATOM 213 O LEU A 14 3.260 6.198 -22.523 1.00 23.01 O ATOM 214 CB LEU A 14 3.716 5.736 -19.412 1.00 74.45 C ATOM 215 CG LEU A 14 4.871 6.480 -18.742 1.00 13.10 C ATOM 216 CD1 LEU A 14 5.681 7.249 -19.774 1.00 53.11 C ATOM 217 CD2 LEU A 14 4.347 7.419 -17.665 1.00 74.12 C ATOM 0 H LEU A 14 1.419 6.187 -18.634 1.00 43.22 H new ATOM 0 HA LEU A 14 3.167 7.587 -20.356 1.00 40.35 H new ATOM 0 HB2 LEU A 14 3.156 5.206 -18.641 1.00 74.45 H new ATOM 0 HB3 LEU A 14 4.134 4.981 -20.078 1.00 74.45 H new ATOM 0 HG LEU A 14 5.525 5.747 -18.270 1.00 13.10 H new ATOM 0 HD11 LEU A 14 6.499 7.772 -19.278 1.00 53.11 H new ATOM 0 HD12 LEU A 14 6.087 6.554 -20.509 1.00 53.11 H new ATOM 0 HD13 LEU A 14 5.038 7.973 -20.275 1.00 53.11 H new ATOM 0 HD21 LEU A 14 5.183 7.940 -17.199 1.00 74.12 H new ATOM 0 HD22 LEU A 14 3.671 8.146 -18.114 1.00 74.12 H new ATOM 0 HD23 LEU A 14 3.811 6.844 -16.910 1.00 74.12 H new ATOM 229 N ILE A 15 1.430 5.186 -21.692 1.00 0.24 N ATOM 230 CA ILE A 15 1.087 4.532 -22.948 1.00 65.21 C ATOM 231 C ILE A 15 0.247 5.446 -23.833 1.00 12.12 C ATOM 232 O ILE A 15 0.380 5.436 -25.056 1.00 21.20 O ATOM 233 CB ILE A 15 0.318 3.219 -22.708 1.00 1.41 C ATOM 234 CG1 ILE A 15 1.153 2.262 -21.856 1.00 25.41 C ATOM 235 CG2 ILE A 15 -0.052 2.572 -24.034 1.00 62.00 C ATOM 236 CD1 ILE A 15 0.335 1.183 -21.181 1.00 2.55 C ATOM 0 H ILE A 15 0.788 4.988 -20.924 1.00 0.24 H new ATOM 0 HA ILE A 15 2.027 4.306 -23.452 1.00 65.21 H new ATOM 0 HB ILE A 15 -0.601 3.447 -22.169 1.00 1.41 H new ATOM 0 HG12 ILE A 15 1.909 1.793 -22.486 1.00 25.41 H new ATOM 0 HG13 ILE A 15 1.683 2.834 -21.095 1.00 25.41 H new ATOM 0 HG21 ILE A 15 -0.595 1.645 -23.848 1.00 62.00 H new ATOM 0 HG22 ILE A 15 -0.681 3.252 -24.608 1.00 62.00 H new ATOM 0 HG23 ILE A 15 0.855 2.354 -24.598 1.00 62.00 H new ATOM 0 HD11 ILE A 15 0.992 0.542 -20.594 1.00 2.55 H new ATOM 0 HD12 ILE A 15 -0.403 1.643 -20.525 1.00 2.55 H new ATOM 0 HD13 ILE A 15 -0.174 0.586 -21.937 1.00 2.55 H new ATOM 248 N GLU A 16 -0.618 6.237 -23.205 1.00 4.12 N ATOM 249 CA GLU A 16 -1.479 7.159 -23.936 1.00 32.31 C ATOM 250 C GLU A 16 -0.652 8.199 -24.685 1.00 65.35 C ATOM 251 O GLU A 16 -0.931 8.512 -25.842 1.00 50.12 O ATOM 252 CB GLU A 16 -2.447 7.856 -22.978 1.00 35.53 C ATOM 253 CG GLU A 16 -3.531 8.654 -23.682 1.00 15.11 C ATOM 254 CD GLU A 16 -4.721 7.801 -24.077 1.00 32.11 C ATOM 255 OE1 GLU A 16 -5.670 8.349 -24.676 1.00 73.43 O ATOM 256 OE2 GLU A 16 -4.704 6.587 -23.787 1.00 25.51 O ATOM 0 H GLU A 16 -0.741 6.258 -22.193 1.00 4.12 H new ATOM 0 HA GLU A 16 -2.050 6.582 -24.663 1.00 32.31 H new ATOM 0 HB2 GLU A 16 -2.916 7.107 -22.340 1.00 35.53 H new ATOM 0 HB3 GLU A 16 -1.883 8.522 -22.326 1.00 35.53 H new ATOM 0 HG2 GLU A 16 -3.867 9.459 -23.028 1.00 15.11 H new ATOM 0 HG3 GLU A 16 -3.112 9.121 -24.573 1.00 15.11 H new ATOM 263 N GLN A 17 0.367 8.729 -24.017 1.00 2.52 N ATOM 264 CA GLN A 17 1.235 9.735 -24.619 1.00 74.00 C ATOM 265 C GLN A 17 2.136 9.111 -25.679 1.00 45.41 C ATOM 266 O GLN A 17 2.469 9.748 -26.679 1.00 11.41 O ATOM 267 CB GLN A 17 2.085 10.415 -23.545 1.00 20.14 C ATOM 268 CG GLN A 17 3.173 9.520 -22.973 1.00 41.04 C ATOM 269 CD GLN A 17 3.696 10.016 -21.640 1.00 32.45 C ATOM 270 OE1 GLN A 17 2.929 10.232 -20.701 1.00 12.31 O ATOM 271 NE2 GLN A 17 5.008 10.198 -21.548 1.00 70.14 N ATOM 0 H GLN A 17 0.612 8.479 -23.059 1.00 2.52 H new ATOM 0 HA GLN A 17 0.604 10.483 -25.099 1.00 74.00 H new ATOM 0 HB2 GLN A 17 2.546 11.307 -23.969 1.00 20.14 H new ATOM 0 HB3 GLN A 17 1.435 10.746 -22.735 1.00 20.14 H new ATOM 0 HG2 GLN A 17 2.781 8.510 -22.852 1.00 41.04 H new ATOM 0 HG3 GLN A 17 3.998 9.459 -23.683 1.00 41.04 H new ATOM 0 HE21 GLN A 17 5.607 10.007 -22.351 1.00 70.14 H new ATOM 0 HE22 GLN A 17 5.417 10.529 -20.674 1.00 70.14 H new ATOM 280 N PHE A 18 2.530 7.862 -25.454 1.00 12.22 N ATOM 281 CA PHE A 18 3.395 7.153 -26.389 1.00 72.41 C ATOM 282 C PHE A 18 2.651 6.833 -27.683 1.00 0.14 C ATOM 283 O PHE A 18 3.025 7.298 -28.760 1.00 5.54 O ATOM 284 CB PHE A 18 3.916 5.861 -25.755 1.00 44.42 C ATOM 285 CG PHE A 18 5.406 5.847 -25.564 1.00 61.40 C ATOM 286 CD1 PHE A 18 6.244 5.419 -26.581 1.00 42.11 C ATOM 287 CD2 PHE A 18 5.968 6.260 -24.367 1.00 23.21 C ATOM 288 CE1 PHE A 18 7.616 5.405 -26.409 1.00 35.33 C ATOM 289 CE2 PHE A 18 7.339 6.248 -24.189 1.00 32.12 C ATOM 290 CZ PHE A 18 8.163 5.819 -25.210 1.00 63.34 C ATOM 0 H PHE A 18 2.264 7.320 -24.632 1.00 12.22 H new ATOM 0 HA PHE A 18 4.239 7.800 -26.626 1.00 72.41 H new ATOM 0 HB2 PHE A 18 3.432 5.719 -24.789 1.00 44.42 H new ATOM 0 HB3 PHE A 18 3.630 5.017 -26.382 1.00 44.42 H new ATOM 0 HD1 PHE A 18 5.821 5.092 -27.519 1.00 42.11 H new ATOM 0 HD2 PHE A 18 5.328 6.595 -23.564 1.00 23.21 H new ATOM 0 HE1 PHE A 18 8.258 5.071 -27.210 1.00 35.33 H new ATOM 0 HE2 PHE A 18 7.765 6.574 -23.252 1.00 32.12 H new ATOM 0 HZ PHE A 18 9.234 5.807 -25.072 1.00 63.34 H new ATOM 300 N THR A 19 1.594 6.034 -27.569 1.00 2.52 N ATOM 301 CA THR A 19 0.798 5.650 -28.728 1.00 2.43 C ATOM 302 C THR A 19 0.277 6.877 -29.468 1.00 11.05 C ATOM 303 O THR A 19 0.285 7.986 -28.934 1.00 70.43 O ATOM 304 CB THR A 19 -0.395 4.765 -28.321 1.00 64.42 C ATOM 305 OG1 THR A 19 -1.315 5.518 -27.525 1.00 14.24 O ATOM 306 CG2 THR A 19 0.077 3.545 -27.543 1.00 40.44 C ATOM 0 H THR A 19 1.270 5.641 -26.686 1.00 2.52 H new ATOM 0 HA THR A 19 1.454 5.082 -29.388 1.00 2.43 H new ATOM 0 HB THR A 19 -0.894 4.427 -29.229 1.00 64.42 H new ATOM 0 HG1 THR A 19 -0.954 5.624 -26.620 1.00 14.24 H new ATOM 0 HG21 THR A 19 -0.783 2.935 -27.266 1.00 40.44 H new ATOM 0 HG22 THR A 19 0.754 2.958 -28.163 1.00 40.44 H new ATOM 0 HG23 THR A 19 0.598 3.868 -26.642 1.00 40.44 H new