USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 183 hydrogens (9 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 1 FME CE :methyl 180:sc= -0.0105 (180deg=-0.0105) USER MOD Single : A 9 LYS NZ :NH3+ 162:sc= -0.0161 (180deg=-0.198) 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= -0.179 X(o=-0.18,f=-0.4) USER MOD Single : A 19 THR OG1 : rot -17:sc= 0.334 USER MOD Single : A 21 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.353) USER MOD ----------------------------------------------------------------- HETATM 1 N FME A 1 4.989 0.326 -0.470 1.00 10.33 N HETATM 2 CN FME A 1 6.047 0.270 -1.363 1.00 33.30 C HETATM 3 O1 FME A 1 5.916 0.119 -2.555 1.00 21.52 O HETATM 4 CA FME A 1 3.633 0.457 -1.057 1.00 5.11 C HETATM 5 CB FME A 1 2.544 -0.146 -0.141 1.00 31.21 C HETATM 6 CG FME A 1 2.289 0.641 1.158 1.00 4.42 C HETATM 7 SD FME A 1 3.613 0.255 2.354 1.00 72.52 S HETATM 8 CE FME A 1 4.334 1.916 2.478 1.00 71.43 C HETATM 9 C FME A 1 3.336 1.867 -1.565 1.00 12.12 C HETATM 10 O FME A 1 3.575 2.865 -0.887 1.00 13.43 O HETATM 0 HG3 FME A 1 2.267 1.711 0.952 1.00 4.42 H new HETATM 0 HG2 FME A 1 1.317 0.377 1.574 1.00 4.42 H new HETATM 0 HE3 FME A 1 5.174 1.897 3.173 1.00 71.43 H new HETATM 0 HE2 FME A 1 4.683 2.235 1.496 1.00 71.43 H new HETATM 0 HE1 FME A 1 3.579 2.614 2.840 1.00 71.43 H new HETATM 0 HCN FME A 1 7.058 0.368 -0.967 1.00 33.30 H new HETATM 0 HB3 FME A 1 1.611 -0.209 -0.701 1.00 31.21 H new HETATM 0 HB2 FME A 1 2.830 -1.166 0.118 1.00 31.21 H new HETATM 0 HA FME A 1 3.612 -0.154 -1.959 1.00 5.11 H new HETATM 0 H FME A 1 5.135 0.280 0.538 1.00 10.33 H new ATOM 20 N GLY A 2 2.782 1.928 -2.772 1.00 45.33 N ATOM 21 CA GLY A 2 2.426 3.206 -3.361 1.00 62.01 C ATOM 22 C GLY A 2 2.950 3.359 -4.775 1.00 61.13 C ATOM 23 O GLY A 2 2.458 4.189 -5.540 1.00 2.41 O ATOM 0 H GLY A 2 2.573 1.116 -3.352 1.00 45.33 H new ATOM 0 HA2 GLY A 2 1.341 3.311 -3.366 1.00 62.01 H new ATOM 0 HA3 GLY A 2 2.821 4.011 -2.741 1.00 62.01 H new ATOM 27 N ILE A 3 3.951 2.558 -5.124 1.00 22.35 N ATOM 28 CA ILE A 3 4.542 2.609 -6.455 1.00 60.30 C ATOM 29 C ILE A 3 3.955 1.529 -7.359 1.00 3.55 C ATOM 30 O ILE A 3 3.941 1.670 -8.582 1.00 14.53 O ATOM 31 CB ILE A 3 6.072 2.440 -6.399 1.00 32.41 C ATOM 32 CG1 ILE A 3 6.682 3.441 -5.416 1.00 52.32 C ATOM 33 CG2 ILE A 3 6.675 2.614 -7.785 1.00 1.34 C ATOM 34 CD1 ILE A 3 6.432 4.885 -5.792 1.00 11.10 C ATOM 0 H ILE A 3 4.370 1.866 -4.503 1.00 22.35 H new ATOM 0 HA ILE A 3 4.308 3.591 -6.867 1.00 60.30 H new ATOM 0 HB ILE A 3 6.299 1.433 -6.050 1.00 32.41 H new ATOM 0 HG12 ILE A 3 6.274 3.257 -4.422 1.00 52.32 H new ATOM 0 HG13 ILE A 3 7.757 3.270 -5.356 1.00 52.32 H new ATOM 0 HG21 ILE A 3 7.757 2.492 -7.729 1.00 1.34 H new ATOM 0 HG22 ILE A 3 6.260 1.865 -8.459 1.00 1.34 H new ATOM 0 HG23 ILE A 3 6.441 3.610 -8.161 1.00 1.34 H new ATOM 0 HD11 ILE A 3 6.893 5.539 -5.051 1.00 11.10 H new ATOM 0 HD12 ILE A 3 6.864 5.086 -6.772 1.00 11.10 H new ATOM 0 HD13 ILE A 3 5.359 5.072 -5.824 1.00 11.10 H new ATOM 46 N ILE A 4 3.471 0.453 -6.748 1.00 3.32 N ATOM 47 CA ILE A 4 2.880 -0.649 -7.497 1.00 44.41 C ATOM 48 C ILE A 4 1.359 -0.551 -7.509 1.00 73.45 C ATOM 49 O ILE A 4 0.701 -1.063 -8.415 1.00 22.40 O ATOM 50 CB ILE A 4 3.292 -2.012 -6.911 1.00 73.21 C ATOM 51 CG1 ILE A 4 4.816 -2.127 -6.851 1.00 22.03 C ATOM 52 CG2 ILE A 4 2.702 -3.144 -7.739 1.00 63.14 C ATOM 53 CD1 ILE A 4 5.412 -1.598 -5.565 1.00 15.23 C ATOM 0 H ILE A 4 3.476 0.321 -5.737 1.00 3.32 H new ATOM 0 HA ILE A 4 3.254 -0.574 -8.518 1.00 44.41 H new ATOM 0 HB ILE A 4 2.901 -2.088 -5.896 1.00 73.21 H new ATOM 0 HG12 ILE A 4 5.098 -3.173 -6.969 1.00 22.03 H new ATOM 0 HG13 ILE A 4 5.247 -1.584 -7.692 1.00 22.03 H new ATOM 0 HG21 ILE A 4 3.002 -4.101 -7.313 1.00 63.14 H new ATOM 0 HG22 ILE A 4 1.615 -3.070 -7.735 1.00 63.14 H new ATOM 0 HG23 ILE A 4 3.066 -3.073 -8.764 1.00 63.14 H new ATOM 0 HD11 ILE A 4 6.496 -1.712 -5.592 1.00 15.23 H new ATOM 0 HD12 ILE A 4 5.160 -0.543 -5.454 1.00 15.23 H new ATOM 0 HD13 ILE A 4 5.010 -2.157 -4.720 1.00 15.23 H new ATOM 65 N ALA A 5 0.805 0.111 -6.499 1.00 23.01 N ATOM 66 CA ALA A 5 -0.639 0.279 -6.395 1.00 41.24 C ATOM 67 C ALA A 5 -1.119 1.444 -7.255 1.00 21.22 C ATOM 68 O ALA A 5 -2.275 1.484 -7.674 1.00 21.33 O ATOM 69 CB ALA A 5 -1.043 0.490 -4.944 1.00 1.33 C ATOM 0 H ALA A 5 1.335 0.540 -5.740 1.00 23.01 H new ATOM 0 HA ALA A 5 -1.113 -0.631 -6.764 1.00 41.24 H new ATOM 0 HB1 ALA A 5 -2.124 0.614 -4.882 1.00 1.33 H new ATOM 0 HB2 ALA A 5 -0.742 -0.375 -4.353 1.00 1.33 H new ATOM 0 HB3 ALA A 5 -0.552 1.383 -4.556 1.00 1.33 H new ATOM 75 N GLY A 6 -0.223 2.391 -7.513 1.00 43.54 N ATOM 76 CA GLY A 6 -0.575 3.545 -8.321 1.00 64.30 C ATOM 77 C GLY A 6 -0.159 3.386 -9.770 1.00 41.41 C ATOM 78 O GLY A 6 -0.677 4.074 -10.650 1.00 53.21 O ATOM 0 H GLY A 6 0.740 2.380 -7.177 1.00 43.54 H new ATOM 0 HA2 GLY A 6 -1.652 3.705 -8.271 1.00 64.30 H new ATOM 0 HA3 GLY A 6 -0.101 4.434 -7.905 1.00 64.30 H new ATOM 82 N ILE A 7 0.780 2.480 -10.019 1.00 31.41 N ATOM 83 CA ILE A 7 1.265 2.234 -11.371 1.00 40.33 C ATOM 84 C ILE A 7 0.114 1.907 -12.317 1.00 45.01 C ATOM 85 O ILE A 7 0.173 2.210 -13.509 1.00 75.03 O ATOM 86 CB ILE A 7 2.285 1.081 -11.403 1.00 72.50 C ATOM 87 CG1 ILE A 7 2.939 0.987 -12.783 1.00 3.22 C ATOM 88 CG2 ILE A 7 1.609 -0.234 -11.041 1.00 40.33 C ATOM 89 CD1 ILE A 7 3.763 2.203 -13.144 1.00 42.13 C ATOM 0 H ILE A 7 1.220 1.904 -9.302 1.00 31.41 H new ATOM 0 HA ILE A 7 1.755 3.150 -11.702 1.00 40.33 H new ATOM 0 HB ILE A 7 3.063 1.283 -10.666 1.00 72.50 H new ATOM 0 HG12 ILE A 7 3.576 0.103 -12.815 1.00 3.22 H new ATOM 0 HG13 ILE A 7 2.163 0.847 -13.535 1.00 3.22 H new ATOM 0 HG21 ILE A 7 2.343 -1.040 -11.068 1.00 40.33 H new ATOM 0 HG22 ILE A 7 1.186 -0.162 -10.039 1.00 40.33 H new ATOM 0 HG23 ILE A 7 0.814 -0.443 -11.756 1.00 40.33 H new ATOM 0 HD11 ILE A 7 4.197 2.068 -14.135 1.00 42.13 H new ATOM 0 HD12 ILE A 7 3.126 3.087 -13.145 1.00 42.13 H new ATOM 0 HD13 ILE A 7 4.561 2.332 -12.413 1.00 42.13 H new ATOM 101 N ILE A 8 -0.930 1.289 -11.777 1.00 73.32 N ATOM 102 CA ILE A 8 -2.096 0.923 -12.573 1.00 2.34 C ATOM 103 C ILE A 8 -2.951 2.146 -12.888 1.00 73.40 C ATOM 104 O ILE A 8 -3.660 2.178 -13.894 1.00 53.51 O ATOM 105 CB ILE A 8 -2.964 -0.124 -11.851 1.00 22.51 C ATOM 106 CG1 ILE A 8 -3.579 0.476 -10.585 1.00 21.51 C ATOM 107 CG2 ILE A 8 -2.136 -1.355 -11.512 1.00 73.32 C ATOM 108 CD1 ILE A 8 -4.482 -0.482 -9.840 1.00 15.11 C ATOM 0 H ILE A 8 -0.993 1.031 -10.792 1.00 73.32 H new ATOM 0 HA ILE A 8 -1.722 0.494 -13.503 1.00 2.34 H new ATOM 0 HB ILE A 8 -3.773 -0.426 -12.517 1.00 22.51 H new ATOM 0 HG12 ILE A 8 -2.778 0.800 -9.920 1.00 21.51 H new ATOM 0 HG13 ILE A 8 -4.149 1.365 -10.854 1.00 21.51 H new ATOM 0 HG21 ILE A 8 -2.763 -2.086 -11.002 1.00 73.32 H new ATOM 0 HG22 ILE A 8 -1.742 -1.792 -12.429 1.00 73.32 H new ATOM 0 HG23 ILE A 8 -1.309 -1.070 -10.862 1.00 73.32 H new ATOM 0 HD11 ILE A 8 -4.883 0.010 -8.954 1.00 15.11 H new ATOM 0 HD12 ILE A 8 -5.303 -0.787 -10.489 1.00 15.11 H new ATOM 0 HD13 ILE A 8 -3.911 -1.361 -9.540 1.00 15.11 H new ATOM 120 N LYS A 9 -2.879 3.151 -12.022 1.00 61.12 N ATOM 121 CA LYS A 9 -3.644 4.378 -12.208 1.00 43.35 C ATOM 122 C LYS A 9 -2.929 5.324 -13.168 1.00 2.42 C ATOM 123 O LYS A 9 -3.534 6.251 -13.707 1.00 45.14 O ATOM 124 CB LYS A 9 -3.868 5.073 -10.863 1.00 73.44 C ATOM 125 CG LYS A 9 -4.982 6.105 -10.890 1.00 71.13 C ATOM 126 CD LYS A 9 -5.706 6.179 -9.556 1.00 73.25 C ATOM 127 CE LYS A 9 -5.002 7.120 -8.591 1.00 70.03 C ATOM 128 NZ LYS A 9 -5.157 8.545 -8.994 1.00 13.33 N ATOM 0 H LYS A 9 -2.298 3.140 -11.184 1.00 61.12 H new ATOM 0 HA LYS A 9 -4.610 4.113 -12.638 1.00 43.35 H new ATOM 0 HB2 LYS A 9 -4.099 4.321 -10.109 1.00 73.44 H new ATOM 0 HB3 LYS A 9 -2.942 5.558 -10.556 1.00 73.44 H new ATOM 0 HG2 LYS A 9 -4.567 7.083 -11.135 1.00 71.13 H new ATOM 0 HG3 LYS A 9 -5.693 5.854 -11.677 1.00 71.13 H new ATOM 0 HD2 LYS A 9 -6.730 6.518 -9.715 1.00 73.25 H new ATOM 0 HD3 LYS A 9 -5.765 5.183 -9.117 1.00 73.25 H new ATOM 0 HE2 LYS A 9 -5.405 6.980 -7.588 1.00 70.03 H new ATOM 0 HE3 LYS A 9 -3.942 6.868 -8.546 1.00 70.03 H new ATOM 0 HZ1 LYS A 9 -4.942 9.160 -8.184 1.00 13.33 H new ATOM 0 HZ2 LYS A 9 -4.503 8.758 -9.774 1.00 13.33 H new ATOM 0 HZ3 LYS A 9 -6.135 8.713 -9.306 1.00 13.33 H new ATOM 142 N VAL A 10 -1.638 5.084 -13.377 1.00 53.02 N ATOM 143 CA VAL A 10 -0.842 5.913 -14.274 1.00 2.22 C ATOM 144 C VAL A 10 -0.571 5.195 -15.591 1.00 40.11 C ATOM 145 O VAL A 10 -0.325 5.830 -16.617 1.00 1.53 O ATOM 146 CB VAL A 10 0.501 6.306 -13.630 1.00 63.22 C ATOM 147 CG1 VAL A 10 1.288 7.223 -14.554 1.00 25.30 C ATOM 148 CG2 VAL A 10 0.271 6.966 -12.279 1.00 44.23 C ATOM 0 H VAL A 10 -1.122 4.322 -12.937 1.00 53.02 H new ATOM 0 HA VAL A 10 -1.421 6.815 -14.469 1.00 2.22 H new ATOM 0 HB VAL A 10 1.087 5.401 -13.471 1.00 63.22 H new ATOM 0 HG11 VAL A 10 2.234 7.490 -14.082 1.00 25.30 H new ATOM 0 HG12 VAL A 10 1.484 6.710 -15.495 1.00 25.30 H new ATOM 0 HG13 VAL A 10 0.711 8.127 -14.747 1.00 25.30 H new ATOM 0 HG21 VAL A 10 1.230 7.237 -11.838 1.00 44.23 H new ATOM 0 HG22 VAL A 10 -0.334 7.863 -12.411 1.00 44.23 H new ATOM 0 HG23 VAL A 10 -0.248 6.272 -11.619 1.00 44.23 H new ATOM 158 N ILE A 11 -0.619 3.868 -15.556 1.00 25.35 N ATOM 159 CA ILE A 11 -0.380 3.063 -16.747 1.00 41.12 C ATOM 160 C ILE A 11 -1.255 3.525 -17.907 1.00 52.51 C ATOM 161 O ILE A 11 -0.877 3.402 -19.072 1.00 55.34 O ATOM 162 CB ILE A 11 -0.647 1.570 -16.481 1.00 23.20 C ATOM 163 CG1 ILE A 11 -0.166 0.725 -17.662 1.00 62.25 C ATOM 164 CG2 ILE A 11 -2.127 1.334 -16.222 1.00 53.22 C ATOM 165 CD1 ILE A 11 -0.265 -0.765 -17.420 1.00 54.01 C ATOM 0 H ILE A 11 -0.821 3.327 -14.715 1.00 25.35 H new ATOM 0 HA ILE A 11 0.669 3.194 -17.011 1.00 41.12 H new ATOM 0 HB ILE A 11 -0.091 1.270 -15.593 1.00 23.20 H new ATOM 0 HG12 ILE A 11 -0.753 0.981 -18.544 1.00 62.25 H new ATOM 0 HG13 ILE A 11 0.870 0.981 -17.883 1.00 62.25 H new ATOM 0 HG21 ILE A 11 -2.299 0.274 -16.036 1.00 53.22 H new ATOM 0 HG22 ILE A 11 -2.441 1.911 -15.352 1.00 53.22 H new ATOM 0 HG23 ILE A 11 -2.703 1.648 -17.092 1.00 53.22 H new ATOM 0 HD11 ILE A 11 0.093 -1.301 -18.299 1.00 54.01 H new ATOM 0 HD12 ILE A 11 0.344 -1.035 -16.557 1.00 54.01 H new ATOM 0 HD13 ILE A 11 -1.304 -1.034 -17.229 1.00 54.01 H new ATOM 177 N LYS A 12 -2.427 4.060 -17.580 1.00 42.23 N ATOM 178 CA LYS A 12 -3.356 4.545 -18.594 1.00 15.04 C ATOM 179 C LYS A 12 -2.849 5.839 -19.223 1.00 32.41 C ATOM 180 O LYS A 12 -2.827 5.978 -20.446 1.00 24.23 O ATOM 181 CB LYS A 12 -4.740 4.772 -17.979 1.00 44.42 C ATOM 182 CG LYS A 12 -5.879 4.616 -18.971 1.00 41.04 C ATOM 183 CD LYS A 12 -6.050 3.168 -19.400 1.00 50.55 C ATOM 184 CE LYS A 12 -7.047 2.438 -18.513 1.00 44.23 C ATOM 185 NZ LYS A 12 -7.281 1.042 -18.975 1.00 51.01 N ATOM 0 H LYS A 12 -2.756 4.169 -16.621 1.00 42.23 H new ATOM 0 HA LYS A 12 -3.431 3.788 -19.375 1.00 15.04 H new ATOM 0 HB2 LYS A 12 -4.884 4.068 -17.159 1.00 44.42 H new ATOM 0 HB3 LYS A 12 -4.778 5.773 -17.550 1.00 44.42 H new ATOM 0 HG2 LYS A 12 -6.805 4.975 -18.523 1.00 41.04 H new ATOM 0 HG3 LYS A 12 -5.687 5.236 -19.847 1.00 41.04 H new ATOM 0 HD2 LYS A 12 -6.388 3.132 -20.436 1.00 50.55 H new ATOM 0 HD3 LYS A 12 -5.087 2.660 -19.361 1.00 50.55 H new ATOM 0 HE2 LYS A 12 -6.679 2.424 -17.487 1.00 44.23 H new ATOM 0 HE3 LYS A 12 -7.992 2.981 -18.505 1.00 44.23 H new ATOM 0 HZ1 LYS A 12 -7.966 0.578 -18.345 1.00 51.01 H new ATOM 0 HZ2 LYS A 12 -7.657 1.056 -19.945 1.00 51.01 H new ATOM 0 HZ3 LYS A 12 -6.384 0.516 -18.958 1.00 51.01 H new ATOM 199 N SER A 13 -2.442 6.782 -18.379 1.00 62.35 N ATOM 200 CA SER A 13 -1.937 8.065 -18.854 1.00 22.24 C ATOM 201 C SER A 13 -0.576 7.899 -19.524 1.00 54.11 C ATOM 202 O SER A 13 -0.196 8.690 -20.388 1.00 54.34 O ATOM 203 CB SER A 13 -1.828 9.055 -17.692 1.00 73.22 C ATOM 204 OG SER A 13 -3.094 9.285 -17.099 1.00 13.15 O ATOM 0 H SER A 13 -2.452 6.682 -17.364 1.00 62.35 H new ATOM 0 HA SER A 13 -2.640 8.454 -19.590 1.00 22.24 H new ATOM 0 HB2 SER A 13 -1.137 8.667 -16.943 1.00 73.22 H new ATOM 0 HB3 SER A 13 -1.414 9.997 -18.050 1.00 73.22 H new ATOM 0 HG SER A 13 -2.998 9.919 -16.358 1.00 13.15 H new ATOM 210 N LEU A 14 0.153 6.865 -19.120 1.00 1.22 N ATOM 211 CA LEU A 14 1.472 6.594 -19.680 1.00 62.45 C ATOM 212 C LEU A 14 1.365 6.159 -21.139 1.00 2.13 C ATOM 213 O LEU A 14 2.061 6.688 -22.007 1.00 33.44 O ATOM 214 CB LEU A 14 2.182 5.511 -18.865 1.00 11.52 C ATOM 215 CG LEU A 14 3.653 5.270 -19.206 1.00 73.12 C ATOM 216 CD1 LEU A 14 4.443 6.565 -19.108 1.00 42.41 C ATOM 217 CD2 LEU A 14 4.246 4.210 -18.289 1.00 51.22 C ATOM 0 H LEU A 14 -0.147 6.200 -18.407 1.00 1.22 H new ATOM 0 HA LEU A 14 2.054 7.514 -19.635 1.00 62.45 H new ATOM 0 HB2 LEU A 14 2.113 5.775 -17.810 1.00 11.52 H new ATOM 0 HB3 LEU A 14 1.641 4.574 -18.995 1.00 11.52 H new ATOM 0 HG LEU A 14 3.714 4.909 -20.233 1.00 73.12 H new ATOM 0 HD11 LEU A 14 5.487 6.374 -19.354 1.00 42.41 H new ATOM 0 HD12 LEU A 14 4.033 7.295 -19.806 1.00 42.41 H new ATOM 0 HD13 LEU A 14 4.375 6.957 -18.093 1.00 42.41 H new ATOM 0 HD21 LEU A 14 5.293 4.051 -18.546 1.00 51.22 H new ATOM 0 HD22 LEU A 14 4.173 4.542 -17.254 1.00 51.22 H new ATOM 0 HD23 LEU A 14 3.697 3.276 -18.410 1.00 51.22 H new ATOM 229 N ILE A 15 0.489 5.195 -21.401 1.00 13.44 N ATOM 230 CA ILE A 15 0.289 4.693 -22.754 1.00 75.11 C ATOM 231 C ILE A 15 -0.258 5.783 -23.670 1.00 33.31 C ATOM 232 O ILE A 15 -0.068 5.739 -24.885 1.00 21.23 O ATOM 233 CB ILE A 15 -0.675 3.492 -22.772 1.00 33.22 C ATOM 234 CG1 ILE A 15 -0.137 2.365 -21.887 1.00 53.22 C ATOM 235 CG2 ILE A 15 -0.883 3.000 -24.197 1.00 12.54 C ATOM 236 CD1 ILE A 15 -1.188 1.351 -21.495 1.00 74.50 C ATOM 0 H ILE A 15 -0.093 4.746 -20.694 1.00 13.44 H new ATOM 0 HA ILE A 15 1.265 4.371 -23.118 1.00 75.11 H new ATOM 0 HB ILE A 15 -1.638 3.813 -22.375 1.00 33.22 H new ATOM 0 HG12 ILE A 15 0.670 1.855 -22.413 1.00 53.22 H new ATOM 0 HG13 ILE A 15 0.294 2.797 -20.984 1.00 53.22 H new ATOM 0 HG21 ILE A 15 -1.567 2.151 -24.193 1.00 12.54 H new ATOM 0 HG22 ILE A 15 -1.305 3.803 -24.801 1.00 12.54 H new ATOM 0 HG23 ILE A 15 0.074 2.693 -24.619 1.00 12.54 H new ATOM 0 HD11 ILE A 15 -0.736 0.582 -20.869 1.00 74.50 H new ATOM 0 HD12 ILE A 15 -1.984 1.848 -20.941 1.00 74.50 H new ATOM 0 HD13 ILE A 15 -1.602 0.891 -22.392 1.00 74.50 H new ATOM 248 N GLU A 16 -0.937 6.760 -23.078 1.00 1.44 N ATOM 249 CA GLU A 16 -1.510 7.863 -23.841 1.00 33.40 C ATOM 250 C GLU A 16 -0.415 8.777 -24.383 1.00 32.22 C ATOM 251 O GLU A 16 -0.293 8.965 -25.593 1.00 25.42 O ATOM 252 CB GLU A 16 -2.477 8.667 -22.970 1.00 1.35 C ATOM 253 CG GLU A 16 -3.892 8.115 -22.961 1.00 33.24 C ATOM 254 CD GLU A 16 -4.541 8.150 -24.331 1.00 11.33 C ATOM 255 OE1 GLU A 16 -5.647 7.589 -24.478 1.00 21.45 O ATOM 256 OE2 GLU A 16 -3.944 8.739 -25.256 1.00 24.13 O ATOM 0 H GLU A 16 -1.104 6.811 -22.073 1.00 1.44 H new ATOM 0 HA GLU A 16 -2.057 7.442 -24.684 1.00 33.40 H new ATOM 0 HB2 GLU A 16 -2.099 8.690 -21.948 1.00 1.35 H new ATOM 0 HB3 GLU A 16 -2.500 9.698 -23.324 1.00 1.35 H new ATOM 0 HG2 GLU A 16 -3.875 7.088 -22.598 1.00 33.24 H new ATOM 0 HG3 GLU A 16 -4.498 8.691 -22.261 1.00 33.24 H new ATOM 263 N GLN A 17 0.377 9.342 -23.478 1.00 13.53 N ATOM 264 CA GLN A 17 1.460 10.238 -23.865 1.00 25.04 C ATOM 265 C GLN A 17 2.429 9.542 -24.816 1.00 35.14 C ATOM 266 O GLN A 17 2.889 10.134 -25.792 1.00 75.44 O ATOM 267 CB GLN A 17 2.210 10.731 -22.626 1.00 30.14 C ATOM 268 CG GLN A 17 2.696 9.609 -21.722 1.00 15.11 C ATOM 269 CD GLN A 17 3.384 10.123 -20.473 1.00 31.44 C ATOM 270 OE1 GLN A 17 4.513 9.736 -20.169 1.00 12.24 O ATOM 271 NE2 GLN A 17 2.706 10.999 -19.741 1.00 20.14 N ATOM 0 H GLN A 17 0.289 9.195 -22.472 1.00 13.53 H new ATOM 0 HA GLN A 17 1.023 11.093 -24.381 1.00 25.04 H new ATOM 0 HB2 GLN A 17 3.066 11.327 -22.943 1.00 30.14 H new ATOM 0 HB3 GLN A 17 1.556 11.390 -22.054 1.00 30.14 H new ATOM 0 HG2 GLN A 17 1.849 8.986 -21.435 1.00 15.11 H new ATOM 0 HG3 GLN A 17 3.386 8.973 -22.277 1.00 15.11 H new ATOM 0 HE21 GLN A 17 1.773 11.292 -20.031 1.00 20.14 H new ATOM 0 HE22 GLN A 17 3.118 11.379 -18.889 1.00 20.14 H new ATOM 280 N PHE A 18 2.734 8.282 -24.523 1.00 42.14 N ATOM 281 CA PHE A 18 3.649 7.505 -25.352 1.00 0.52 C ATOM 282 C PHE A 18 3.199 7.509 -26.810 1.00 12.22 C ATOM 283 O PHE A 18 3.870 8.067 -27.678 1.00 64.14 O ATOM 284 CB PHE A 18 3.740 6.067 -24.838 1.00 51.10 C ATOM 285 CG PHE A 18 5.010 5.777 -24.090 1.00 71.25 C ATOM 286 CD1 PHE A 18 6.010 5.012 -24.669 1.00 4.33 C ATOM 287 CD2 PHE A 18 5.203 6.268 -22.809 1.00 70.13 C ATOM 288 CE1 PHE A 18 7.181 4.744 -23.984 1.00 35.53 C ATOM 289 CE2 PHE A 18 6.371 6.003 -22.120 1.00 20.23 C ATOM 290 CZ PHE A 18 7.360 5.239 -22.707 1.00 65.31 C ATOM 0 H PHE A 18 2.361 7.777 -23.719 1.00 42.14 H new ATOM 0 HA PHE A 18 4.634 7.967 -25.293 1.00 0.52 H new ATOM 0 HB2 PHE A 18 2.890 5.868 -24.185 1.00 51.10 H new ATOM 0 HB3 PHE A 18 3.660 5.382 -25.682 1.00 51.10 H new ATOM 0 HD1 PHE A 18 5.873 4.621 -25.666 1.00 4.33 H new ATOM 0 HD2 PHE A 18 4.432 6.864 -22.344 1.00 70.13 H new ATOM 0 HE1 PHE A 18 7.954 4.149 -24.447 1.00 35.53 H new ATOM 0 HE2 PHE A 18 6.510 6.393 -21.123 1.00 20.23 H new ATOM 0 HZ PHE A 18 8.272 5.029 -22.168 1.00 65.31 H new ATOM 300 N THR A 19 2.056 6.882 -27.072 1.00 23.42 N ATOM 301 CA THR A 19 1.516 6.810 -28.423 1.00 41.24 C ATOM 302 C THR A 19 1.407 8.197 -29.046 1.00 41.40 C ATOM 303 O THR A 19 1.263 9.195 -28.341 1.00 43.31 O ATOM 304 CB THR A 19 0.128 6.142 -28.439 1.00 40.51 C ATOM 305 OG1 THR A 19 -0.800 6.924 -27.678 1.00 60.32 O ATOM 306 CG2 THR A 19 0.199 4.734 -27.870 1.00 31.50 C ATOM 0 H THR A 19 1.487 6.417 -26.365 1.00 23.42 H new ATOM 0 HA THR A 19 2.209 6.205 -29.008 1.00 41.24 H new ATOM 0 HB THR A 19 -0.211 6.082 -29.473 1.00 40.51 H new ATOM 0 HG1 THR A 19 -0.308 7.544 -27.100 1.00 60.32 H new ATOM 0 HG21 THR A 19 -0.793 4.282 -27.892 1.00 31.50 H new ATOM 0 HG22 THR A 19 0.884 4.134 -28.469 1.00 31.50 H new ATOM 0 HG23 THR A 19 0.557 4.775 -26.841 1.00 31.50 H new ATOM 314 N GLY A 20 1.476 8.253 -30.373 1.00 30.22 N ATOM 315 CA GLY A 20 1.383 9.523 -31.068 1.00 14.30 C ATOM 316 C GLY A 20 1.109 9.355 -32.549 1.00 63.24 C ATOM 317 O GLY A 20 1.778 9.963 -33.385 1.00 42.02 O ATOM 0 H GLY A 20 1.595 7.441 -30.979 1.00 30.22 H new ATOM 0 HA2 GLY A 20 0.589 10.121 -30.620 1.00 14.30 H new ATOM 0 HA3 GLY A 20 2.313 10.076 -30.934 1.00 14.30 H new ATOM 321 N LYS A 21 0.124 8.525 -32.877 1.00 43.51 N ATOM 322 CA LYS A 21 -0.237 8.277 -34.268 1.00 3.22 C ATOM 323 C LYS A 21 -1.236 9.317 -34.764 1.00 74.13 C ATOM 324 O LYS A 21 -1.968 9.915 -33.975 1.00 50.21 O ATOM 325 CB LYS A 21 -0.827 6.873 -34.420 1.00 43.43 C ATOM 326 CG LYS A 21 -2.061 6.637 -33.568 1.00 34.30 C ATOM 327 CD LYS A 21 -2.947 5.553 -34.159 1.00 33.22 C ATOM 328 CE LYS A 21 -2.564 4.175 -33.641 1.00 4.25 C ATOM 329 NZ LYS A 21 -1.395 3.613 -34.373 1.00 34.41 N ATOM 0 H LYS A 21 -0.439 8.013 -32.198 1.00 43.51 H new ATOM 0 HA LYS A 21 0.668 8.352 -34.872 1.00 3.22 H new ATOM 0 HB2 LYS A 21 -1.081 6.706 -35.467 1.00 43.43 H new ATOM 0 HB3 LYS A 21 -0.067 6.138 -34.155 1.00 43.43 H new ATOM 0 HG2 LYS A 21 -1.759 6.352 -32.560 1.00 34.30 H new ATOM 0 HG3 LYS A 21 -2.627 7.564 -33.481 1.00 34.30 H new ATOM 0 HD2 LYS A 21 -3.989 5.759 -33.913 1.00 33.22 H new ATOM 0 HD3 LYS A 21 -2.867 5.569 -35.246 1.00 33.22 H new ATOM 0 HE2 LYS A 21 -2.331 4.238 -32.578 1.00 4.25 H new ATOM 0 HE3 LYS A 21 -3.414 3.500 -33.741 1.00 4.25 H new ATOM 0 HZ1 LYS A 21 -1.370 2.581 -34.247 1.00 34.41 H new ATOM 0 HZ2 LYS A 21 -1.479 3.836 -35.385 1.00 34.41 H new ATOM 0 HZ3 LYS A 21 -0.518 4.029 -33.999 1.00 34.41 H new TER 343 LYS A 21