USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=2 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 (180deg=0) 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= 0.0355 X(o=0.035,f=0) USER MOD Single : A 19 THR OG1 : rot -21:sc= 0.648 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 N FME A 1 2.597 -0.463 -0.938 1.00 34.12 N HETATM 2 CN FME A 1 2.426 -1.829 -1.097 1.00 42.05 C HETATM 3 O1 FME A 1 1.488 -2.329 -1.671 1.00 72.34 O HETATM 4 CA FME A 1 1.704 0.413 -1.734 1.00 75.45 C HETATM 5 CB FME A 1 0.235 0.330 -1.258 1.00 51.04 C HETATM 6 CG FME A 1 -0.006 0.845 0.173 1.00 3.12 C HETATM 7 SD FME A 1 -0.259 2.652 0.118 1.00 63.45 S HETATM 8 CE FME A 1 -1.926 2.695 0.833 1.00 30.33 C HETATM 9 C FME A 1 2.247 1.832 -1.896 1.00 35.34 C HETATM 10 O FME A 1 2.916 2.375 -1.018 1.00 34.45 O HETATM 0 HG3 FME A 1 -0.878 0.356 0.608 1.00 3.12 H new HETATM 0 HG2 FME A 1 0.846 0.603 0.809 1.00 3.12 H new HETATM 0 HE3 FME A 1 -2.272 3.727 0.888 1.00 30.33 H new HETATM 0 HE2 FME A 1 -2.606 2.118 0.206 1.00 30.33 H new HETATM 0 HE1 FME A 1 -1.903 2.266 1.835 1.00 30.33 H new HETATM 0 HCN FME A 1 3.183 -2.492 -0.679 1.00 42.05 H new HETATM 0 HB3 FME A 1 -0.389 0.902 -1.945 1.00 51.04 H new HETATM 0 HB2 FME A 1 -0.094 -0.708 -1.317 1.00 51.04 H new HETATM 0 HA FME A 1 1.693 0.022 -2.751 1.00 75.45 H new HETATM 0 H FME A 1 3.300 -0.080 -0.306 1.00 34.12 H new ATOM 20 N GLY A 2 1.923 2.435 -3.035 1.00 54.33 N ATOM 21 CA GLY A 2 2.353 3.795 -3.303 1.00 65.12 C ATOM 22 C GLY A 2 3.013 3.937 -4.661 1.00 11.34 C ATOM 23 O GLY A 2 2.891 4.976 -5.311 1.00 25.11 O ATOM 0 H GLY A 2 1.370 2.006 -3.777 1.00 54.33 H new ATOM 0 HA2 GLY A 2 1.493 4.462 -3.249 1.00 65.12 H new ATOM 0 HA3 GLY A 2 3.051 4.112 -2.528 1.00 65.12 H new ATOM 27 N ILE A 3 3.714 2.893 -5.089 1.00 32.24 N ATOM 28 CA ILE A 3 4.395 2.907 -6.377 1.00 23.00 C ATOM 29 C ILE A 3 3.831 1.840 -7.309 1.00 21.10 C ATOM 30 O ILE A 3 3.555 2.107 -8.479 1.00 34.31 O ATOM 31 CB ILE A 3 5.910 2.682 -6.215 1.00 42.21 C ATOM 32 CG1 ILE A 3 6.507 3.735 -5.278 1.00 72.34 C ATOM 33 CG2 ILE A 3 6.599 2.720 -7.571 1.00 3.41 C ATOM 34 CD1 ILE A 3 6.318 5.154 -5.766 1.00 10.10 C ATOM 0 H ILE A 3 3.825 2.027 -4.562 1.00 32.24 H new ATOM 0 HA ILE A 3 4.226 3.892 -6.812 1.00 23.00 H new ATOM 0 HB ILE A 3 6.071 1.698 -5.775 1.00 42.21 H new ATOM 0 HG12 ILE A 3 6.051 3.634 -4.293 1.00 72.34 H new ATOM 0 HG13 ILE A 3 7.573 3.540 -5.157 1.00 72.34 H new ATOM 0 HG21 ILE A 3 7.669 2.559 -7.440 1.00 3.41 H new ATOM 0 HG22 ILE A 3 6.190 1.937 -8.209 1.00 3.41 H new ATOM 0 HG23 ILE A 3 6.432 3.691 -8.037 1.00 3.41 H new ATOM 0 HD11 ILE A 3 6.765 5.847 -5.053 1.00 10.10 H new ATOM 0 HD12 ILE A 3 6.799 5.272 -6.737 1.00 10.10 H new ATOM 0 HD13 ILE A 3 5.253 5.368 -5.860 1.00 10.10 H new ATOM 46 N ILE A 4 3.661 0.632 -6.782 1.00 64.02 N ATOM 47 CA ILE A 4 3.127 -0.475 -7.566 1.00 42.43 C ATOM 48 C ILE A 4 1.607 -0.398 -7.661 1.00 1.20 C ATOM 49 O ILE A 4 1.007 -0.913 -8.603 1.00 71.34 O ATOM 50 CB ILE A 4 3.525 -1.835 -6.964 1.00 33.03 C ATOM 51 CG1 ILE A 4 5.044 -1.926 -6.812 1.00 5.42 C ATOM 52 CG2 ILE A 4 3.005 -2.971 -7.832 1.00 61.01 C ATOM 53 CD1 ILE A 4 5.549 -1.430 -5.474 1.00 74.34 C ATOM 0 H ILE A 4 3.885 0.395 -5.816 1.00 64.02 H new ATOM 0 HA ILE A 4 3.556 -0.390 -8.565 1.00 42.43 H new ATOM 0 HB ILE A 4 3.074 -1.923 -5.975 1.00 33.03 H new ATOM 0 HG12 ILE A 4 5.353 -2.963 -6.946 1.00 5.42 H new ATOM 0 HG13 ILE A 4 5.516 -1.348 -7.606 1.00 5.42 H new ATOM 0 HG21 ILE A 4 3.294 -3.926 -7.393 1.00 61.01 H new ATOM 0 HG22 ILE A 4 1.918 -2.914 -7.893 1.00 61.01 H new ATOM 0 HG23 ILE A 4 3.429 -2.888 -8.833 1.00 61.01 H new ATOM 0 HD11 ILE A 4 6.634 -1.524 -5.437 1.00 74.34 H new ATOM 0 HD12 ILE A 4 5.271 -0.384 -5.345 1.00 74.34 H new ATOM 0 HD13 ILE A 4 5.106 -2.024 -4.675 1.00 74.34 H new ATOM 65 N ALA A 5 0.991 0.251 -6.679 1.00 14.14 N ATOM 66 CA ALA A 5 -0.459 0.399 -6.653 1.00 12.32 C ATOM 67 C ALA A 5 -0.907 1.568 -7.523 1.00 51.44 C ATOM 68 O ALA A 5 -2.039 1.598 -8.005 1.00 44.43 O ATOM 69 CB ALA A 5 -0.945 0.587 -5.223 1.00 73.53 C ATOM 0 H ALA A 5 1.473 0.683 -5.891 1.00 14.14 H new ATOM 0 HA ALA A 5 -0.900 -0.512 -7.058 1.00 12.32 H new ATOM 0 HB1 ALA A 5 -2.030 0.696 -5.219 1.00 73.53 H new ATOM 0 HB2 ALA A 5 -0.665 -0.281 -4.627 1.00 73.53 H new ATOM 0 HB3 ALA A 5 -0.489 1.481 -4.798 1.00 73.53 H new ATOM 75 N GLY A 6 -0.011 2.531 -7.720 1.00 53.13 N ATOM 76 CA GLY A 6 -0.334 3.690 -8.532 1.00 70.12 C ATOM 77 C GLY A 6 0.167 3.558 -9.957 1.00 22.34 C ATOM 78 O GLY A 6 -0.311 4.249 -10.856 1.00 42.24 O ATOM 0 H GLY A 6 0.932 2.529 -7.332 1.00 53.13 H new ATOM 0 HA2 GLY A 6 -1.415 3.833 -8.542 1.00 70.12 H new ATOM 0 HA3 GLY A 6 0.101 4.580 -8.078 1.00 70.12 H new ATOM 82 N ILE A 7 1.133 2.669 -10.162 1.00 4.00 N ATOM 83 CA ILE A 7 1.700 2.450 -11.487 1.00 74.50 C ATOM 84 C ILE A 7 0.611 2.121 -12.503 1.00 13.42 C ATOM 85 O ILE A 7 0.730 2.450 -13.684 1.00 20.44 O ATOM 86 CB ILE A 7 2.735 1.310 -11.475 1.00 21.50 C ATOM 87 CG1 ILE A 7 3.456 1.232 -12.822 1.00 60.23 C ATOM 88 CG2 ILE A 7 2.061 -0.015 -11.152 1.00 34.32 C ATOM 89 CD1 ILE A 7 4.253 2.474 -13.154 1.00 22.13 C ATOM 0 H ILE A 7 1.539 2.089 -9.428 1.00 4.00 H new ATOM 0 HA ILE A 7 2.196 3.377 -11.775 1.00 74.50 H new ATOM 0 HB ILE A 7 3.473 1.518 -10.700 1.00 21.50 H new ATOM 0 HG12 ILE A 7 4.125 0.371 -12.817 1.00 60.23 H new ATOM 0 HG13 ILE A 7 2.721 1.061 -13.609 1.00 60.23 H new ATOM 0 HG21 ILE A 7 2.806 -0.811 -11.147 1.00 34.32 H new ATOM 0 HG22 ILE A 7 1.589 0.046 -10.171 1.00 34.32 H new ATOM 0 HG23 ILE A 7 1.304 -0.231 -11.906 1.00 34.32 H new ATOM 0 HD11 ILE A 7 4.737 2.348 -14.122 1.00 22.13 H new ATOM 0 HD12 ILE A 7 3.586 3.335 -13.191 1.00 22.13 H new ATOM 0 HD13 ILE A 7 5.011 2.635 -12.388 1.00 22.13 H new ATOM 101 N ILE A 8 -0.451 1.474 -12.035 1.00 70.41 N ATOM 102 CA ILE A 8 -1.563 1.104 -12.902 1.00 62.13 C ATOM 103 C ILE A 8 -2.422 2.317 -13.243 1.00 5.13 C ATOM 104 O ILE A 8 -3.072 2.358 -14.287 1.00 53.10 O ATOM 105 CB ILE A 8 -2.451 0.027 -12.251 1.00 44.01 C ATOM 106 CG1 ILE A 8 -3.148 0.591 -11.011 1.00 64.12 C ATOM 107 CG2 ILE A 8 -1.621 -1.196 -11.889 1.00 2.40 C ATOM 108 CD1 ILE A 8 -4.074 -0.397 -10.337 1.00 41.20 C ATOM 0 H ILE A 8 -0.565 1.195 -11.060 1.00 70.41 H new ATOM 0 HA ILE A 8 -1.129 0.701 -13.817 1.00 62.13 H new ATOM 0 HB ILE A 8 -3.215 -0.276 -12.968 1.00 44.01 H new ATOM 0 HG12 ILE A 8 -2.392 0.915 -10.295 1.00 64.12 H new ATOM 0 HG13 ILE A 8 -3.718 1.475 -11.295 1.00 64.12 H new ATOM 0 HG21 ILE A 8 -2.263 -1.948 -11.430 1.00 2.40 H new ATOM 0 HG22 ILE A 8 -1.167 -1.607 -12.791 1.00 2.40 H new ATOM 0 HG23 ILE A 8 -0.838 -0.910 -11.187 1.00 2.40 H new ATOM 0 HD11 ILE A 8 -4.533 0.071 -9.466 1.00 41.20 H new ATOM 0 HD12 ILE A 8 -4.852 -0.703 -11.037 1.00 41.20 H new ATOM 0 HD13 ILE A 8 -3.505 -1.272 -10.022 1.00 41.20 H new ATOM 120 N LYS A 9 -2.418 3.306 -12.355 1.00 24.32 N ATOM 121 CA LYS A 9 -3.193 4.523 -12.561 1.00 32.00 C ATOM 122 C LYS A 9 -2.444 5.500 -13.461 1.00 63.23 C ATOM 123 O LYS A 9 -3.035 6.426 -14.017 1.00 64.34 O ATOM 124 CB LYS A 9 -3.505 5.187 -11.218 1.00 10.20 C ATOM 125 CG LYS A 9 -4.595 4.482 -10.429 1.00 41.22 C ATOM 126 CD LYS A 9 -5.336 5.446 -9.518 1.00 23.15 C ATOM 127 CE LYS A 9 -6.101 4.708 -8.430 1.00 30.30 C ATOM 128 NZ LYS A 9 -7.297 4.006 -8.972 1.00 72.14 N ATOM 0 H LYS A 9 -1.886 3.288 -11.485 1.00 24.32 H new ATOM 0 HA LYS A 9 -4.128 4.250 -13.050 1.00 32.00 H new ATOM 0 HB2 LYS A 9 -2.596 5.218 -10.618 1.00 10.20 H new ATOM 0 HB3 LYS A 9 -3.806 6.220 -11.394 1.00 10.20 H new ATOM 0 HG2 LYS A 9 -5.300 4.016 -11.117 1.00 41.22 H new ATOM 0 HG3 LYS A 9 -4.155 3.682 -9.833 1.00 41.22 H new ATOM 0 HD2 LYS A 9 -4.626 6.135 -9.061 1.00 23.15 H new ATOM 0 HD3 LYS A 9 -6.029 6.046 -10.108 1.00 23.15 H new ATOM 0 HE2 LYS A 9 -5.442 3.985 -7.950 1.00 30.30 H new ATOM 0 HE3 LYS A 9 -6.412 5.415 -7.661 1.00 30.30 H new ATOM 0 HZ1 LYS A 9 -7.791 3.515 -8.200 1.00 72.14 H new ATOM 0 HZ2 LYS A 9 -7.938 4.699 -9.408 1.00 72.14 H new ATOM 0 HZ3 LYS A 9 -6.998 3.313 -9.687 1.00 72.14 H new ATOM 142 N VAL A 10 -1.139 5.287 -13.602 1.00 32.51 N ATOM 143 CA VAL A 10 -0.309 6.147 -14.437 1.00 75.30 C ATOM 144 C VAL A 10 0.050 5.458 -15.749 1.00 14.01 C ATOM 145 O VAL A 10 0.348 6.117 -16.746 1.00 33.52 O ATOM 146 CB VAL A 10 0.987 6.552 -13.711 1.00 41.12 C ATOM 147 CG1 VAL A 10 1.845 7.436 -14.604 1.00 11.03 C ATOM 148 CG2 VAL A 10 0.666 7.255 -12.401 1.00 1.21 C ATOM 0 H VAL A 10 -0.634 4.526 -13.148 1.00 32.51 H new ATOM 0 HA VAL A 10 -0.893 7.043 -14.648 1.00 75.30 H new ATOM 0 HB VAL A 10 1.553 5.649 -13.483 1.00 41.12 H new ATOM 0 HG11 VAL A 10 2.757 7.712 -14.074 1.00 11.03 H new ATOM 0 HG12 VAL A 10 2.104 6.893 -15.513 1.00 11.03 H new ATOM 0 HG13 VAL A 10 1.290 8.337 -14.865 1.00 11.03 H new ATOM 0 HG21 VAL A 10 1.594 7.534 -11.901 1.00 1.21 H new ATOM 0 HG22 VAL A 10 0.079 8.151 -12.603 1.00 1.21 H new ATOM 0 HG23 VAL A 10 0.095 6.584 -11.759 1.00 1.21 H new ATOM 158 N ILE A 11 0.018 4.130 -15.741 1.00 64.33 N ATOM 159 CA ILE A 11 0.339 3.352 -16.932 1.00 20.25 C ATOM 160 C ILE A 11 -0.477 3.821 -18.131 1.00 42.13 C ATOM 161 O ILE A 11 -0.033 3.721 -19.276 1.00 34.15 O ATOM 162 CB ILE A 11 0.084 1.849 -16.708 1.00 2.54 C ATOM 163 CG1 ILE A 11 0.648 1.035 -17.873 1.00 65.15 C ATOM 164 CG2 ILE A 11 -1.404 1.584 -16.540 1.00 74.13 C ATOM 165 CD1 ILE A 11 1.139 -0.338 -17.470 1.00 74.10 C ATOM 0 H ILE A 11 -0.227 3.570 -14.924 1.00 64.33 H new ATOM 0 HA ILE A 11 1.399 3.507 -17.134 1.00 20.25 H new ATOM 0 HB ILE A 11 0.593 1.541 -15.795 1.00 2.54 H new ATOM 0 HG12 ILE A 11 -0.122 0.927 -18.636 1.00 65.15 H new ATOM 0 HG13 ILE A 11 1.471 1.587 -18.327 1.00 65.15 H new ATOM 0 HG21 ILE A 11 -1.568 0.518 -16.383 1.00 74.13 H new ATOM 0 HG22 ILE A 11 -1.778 2.140 -15.680 1.00 74.13 H new ATOM 0 HG23 ILE A 11 -1.934 1.904 -17.437 1.00 74.13 H new ATOM 0 HD11 ILE A 11 1.525 -0.858 -18.347 1.00 74.10 H new ATOM 0 HD12 ILE A 11 1.932 -0.238 -16.729 1.00 74.10 H new ATOM 0 HD13 ILE A 11 0.314 -0.909 -17.044 1.00 74.10 H new ATOM 177 N LYS A 12 -1.672 4.336 -17.862 1.00 61.33 N ATOM 178 CA LYS A 12 -2.550 4.824 -18.918 1.00 54.54 C ATOM 179 C LYS A 12 -2.014 6.122 -19.515 1.00 72.21 C ATOM 180 O LYS A 12 -1.958 6.278 -20.735 1.00 10.52 O ATOM 181 CB LYS A 12 -3.963 5.047 -18.373 1.00 22.00 C ATOM 182 CG LYS A 12 -4.847 3.814 -18.452 1.00 5.22 C ATOM 183 CD LYS A 12 -4.653 2.911 -17.245 1.00 12.41 C ATOM 184 CE LYS A 12 -5.823 1.955 -17.071 1.00 14.41 C ATOM 185 NZ LYS A 12 -5.836 0.897 -18.119 1.00 2.33 N ATOM 0 H LYS A 12 -2.055 4.426 -16.921 1.00 61.33 H new ATOM 0 HA LYS A 12 -2.585 4.070 -19.704 1.00 54.54 H new ATOM 0 HB2 LYS A 12 -3.896 5.370 -17.334 1.00 22.00 H new ATOM 0 HB3 LYS A 12 -4.434 5.858 -18.929 1.00 22.00 H new ATOM 0 HG2 LYS A 12 -5.892 4.118 -18.516 1.00 5.22 H new ATOM 0 HG3 LYS A 12 -4.620 3.260 -19.363 1.00 5.22 H new ATOM 0 HD2 LYS A 12 -3.731 2.342 -17.360 1.00 12.41 H new ATOM 0 HD3 LYS A 12 -4.543 3.520 -16.348 1.00 12.41 H new ATOM 0 HE2 LYS A 12 -5.769 1.490 -16.087 1.00 14.41 H new ATOM 0 HE3 LYS A 12 -6.758 2.515 -17.108 1.00 14.41 H new ATOM 0 HZ1 LYS A 12 -6.648 0.266 -17.965 1.00 2.33 H new ATOM 0 HZ2 LYS A 12 -5.913 1.339 -19.057 1.00 2.33 H new ATOM 0 HZ3 LYS A 12 -4.955 0.346 -18.067 1.00 2.33 H new ATOM 199 N SER A 13 -1.620 7.049 -18.648 1.00 31.55 N ATOM 200 CA SER A 13 -1.090 8.333 -19.089 1.00 54.33 C ATOM 201 C SER A 13 0.211 8.147 -19.864 1.00 12.01 C ATOM 202 O SER A 13 0.563 8.965 -20.715 1.00 2.24 O ATOM 203 CB SER A 13 -0.855 9.252 -17.889 1.00 34.02 C ATOM 204 OG SER A 13 -2.078 9.589 -17.257 1.00 54.04 O ATOM 0 H SER A 13 -1.658 6.934 -17.635 1.00 31.55 H new ATOM 0 HA SER A 13 -1.824 8.792 -19.751 1.00 54.33 H new ATOM 0 HB2 SER A 13 -0.196 8.760 -17.174 1.00 34.02 H new ATOM 0 HB3 SER A 13 -0.349 10.160 -18.216 1.00 34.02 H new ATOM 0 HG SER A 13 -1.900 10.176 -16.492 1.00 54.04 H new ATOM 210 N LEU A 14 0.921 7.065 -19.564 1.00 11.35 N ATOM 211 CA LEU A 14 2.184 6.770 -20.231 1.00 30.42 C ATOM 212 C LEU A 14 1.944 6.232 -21.638 1.00 33.32 C ATOM 213 O LEU A 14 2.424 6.799 -22.620 1.00 31.52 O ATOM 214 CB LEU A 14 2.989 5.756 -19.416 1.00 0.04 C ATOM 215 CG LEU A 14 4.056 6.337 -18.487 1.00 41.24 C ATOM 216 CD1 LEU A 14 5.180 6.969 -19.295 1.00 35.32 C ATOM 217 CD2 LEU A 14 3.441 7.356 -17.539 1.00 74.21 C ATOM 0 H LEU A 14 0.644 6.378 -18.863 1.00 11.35 H new ATOM 0 HA LEU A 14 2.751 7.698 -20.308 1.00 30.42 H new ATOM 0 HB2 LEU A 14 2.294 5.169 -18.816 1.00 0.04 H new ATOM 0 HB3 LEU A 14 3.474 5.067 -20.108 1.00 0.04 H new ATOM 0 HG LEU A 14 4.475 5.524 -17.893 1.00 41.24 H new ATOM 0 HD11 LEU A 14 5.930 7.377 -18.618 1.00 35.32 H new ATOM 0 HD12 LEU A 14 5.639 6.213 -19.932 1.00 35.32 H new ATOM 0 HD13 LEU A 14 4.777 7.770 -19.915 1.00 35.32 H new ATOM 0 HD21 LEU A 14 4.215 7.759 -16.886 1.00 74.21 H new ATOM 0 HD22 LEU A 14 2.995 8.166 -18.115 1.00 74.21 H new ATOM 0 HD23 LEU A 14 2.672 6.874 -16.936 1.00 74.21 H new ATOM 229 N ILE A 15 1.196 5.137 -21.727 1.00 63.24 N ATOM 230 CA ILE A 15 0.890 4.525 -23.014 1.00 73.03 C ATOM 231 C ILE A 15 0.265 5.537 -23.969 1.00 32.30 C ATOM 232 O ILE A 15 0.423 5.436 -25.185 1.00 54.11 O ATOM 233 CB ILE A 15 -0.066 3.328 -22.855 1.00 72.11 C ATOM 234 CG1 ILE A 15 0.547 2.277 -21.927 1.00 43.42 C ATOM 235 CG2 ILE A 15 -0.386 2.721 -24.213 1.00 41.22 C ATOM 236 CD1 ILE A 15 -0.463 1.299 -21.371 1.00 31.14 C ATOM 0 H ILE A 15 0.791 4.656 -20.924 1.00 63.24 H new ATOM 0 HA ILE A 15 1.835 4.173 -23.429 1.00 73.03 H new ATOM 0 HB ILE A 15 -0.995 3.682 -22.409 1.00 72.11 H new ATOM 0 HG12 ILE A 15 1.313 1.725 -22.472 1.00 43.42 H new ATOM 0 HG13 ILE A 15 1.046 2.781 -21.099 1.00 43.42 H new ATOM 0 HG21 ILE A 15 -1.063 1.876 -24.084 1.00 41.22 H new ATOM 0 HG22 ILE A 15 -0.860 3.472 -24.845 1.00 41.22 H new ATOM 0 HG23 ILE A 15 0.535 2.379 -24.685 1.00 41.22 H new ATOM 0 HD11 ILE A 15 0.042 0.584 -20.722 1.00 31.14 H new ATOM 0 HD12 ILE A 15 -1.216 1.840 -20.798 1.00 31.14 H new ATOM 0 HD13 ILE A 15 -0.945 0.767 -22.192 1.00 31.14 H new ATOM 248 N GLU A 16 -0.443 6.512 -23.408 1.00 55.14 N ATOM 249 CA GLU A 16 -1.091 7.543 -24.211 1.00 12.12 C ATOM 250 C GLU A 16 -0.058 8.373 -24.967 1.00 61.14 C ATOM 251 O GLU A 16 0.034 8.301 -26.192 1.00 72.44 O ATOM 252 CB GLU A 16 -1.941 8.454 -23.322 1.00 20.41 C ATOM 253 CG GLU A 16 -2.888 9.352 -24.100 1.00 20.13 C ATOM 254 CD GLU A 16 -2.179 10.527 -24.745 1.00 73.34 C ATOM 255 OE1 GLU A 16 -2.383 10.748 -25.957 1.00 53.55 O ATOM 256 OE2 GLU A 16 -1.421 11.224 -24.040 1.00 31.25 O ATOM 0 H GLU A 16 -0.583 6.610 -22.402 1.00 55.14 H new ATOM 0 HA GLU A 16 -1.737 7.049 -24.937 1.00 12.12 H new ATOM 0 HB2 GLU A 16 -2.520 7.838 -22.634 1.00 20.41 H new ATOM 0 HB3 GLU A 16 -1.281 9.075 -22.716 1.00 20.41 H new ATOM 0 HG2 GLU A 16 -3.387 8.766 -24.871 1.00 20.13 H new ATOM 0 HG3 GLU A 16 -3.663 9.723 -23.430 1.00 20.13 H new ATOM 263 N GLN A 17 0.716 9.160 -24.228 1.00 4.32 N ATOM 264 CA GLN A 17 1.742 10.005 -24.829 1.00 31.22 C ATOM 265 C GLN A 17 2.655 9.189 -25.738 1.00 74.05 C ATOM 266 O GLN A 17 3.031 9.638 -26.822 1.00 33.34 O ATOM 267 CB GLN A 17 2.569 10.692 -23.741 1.00 32.13 C ATOM 268 CG GLN A 17 3.123 9.732 -22.700 1.00 52.02 C ATOM 269 CD GLN A 17 3.752 10.448 -21.521 1.00 54.44 C ATOM 270 OE1 GLN A 17 4.974 10.557 -21.427 1.00 5.14 O ATOM 271 NE2 GLN A 17 2.917 10.942 -20.615 1.00 13.34 N ATOM 0 H GLN A 17 0.653 9.231 -23.212 1.00 4.32 H new ATOM 0 HA GLN A 17 1.244 10.765 -25.431 1.00 31.22 H new ATOM 0 HB2 GLN A 17 3.397 11.226 -24.208 1.00 32.13 H new ATOM 0 HB3 GLN A 17 1.950 11.438 -23.242 1.00 32.13 H new ATOM 0 HG2 GLN A 17 2.320 9.087 -22.342 1.00 52.02 H new ATOM 0 HG3 GLN A 17 3.867 9.086 -23.167 1.00 52.02 H new ATOM 0 HE21 GLN A 17 1.910 10.828 -20.734 1.00 13.34 H new ATOM 0 HE22 GLN A 17 3.282 11.435 -19.800 1.00 13.34 H new ATOM 280 N PHE A 18 3.008 7.989 -25.291 1.00 72.52 N ATOM 281 CA PHE A 18 3.878 7.110 -26.065 1.00 11.25 C ATOM 282 C PHE A 18 3.342 6.923 -27.481 1.00 34.33 C ATOM 283 O PHE A 18 3.953 7.368 -28.453 1.00 74.40 O ATOM 284 CB PHE A 18 4.011 5.752 -25.373 1.00 72.54 C ATOM 285 CG PHE A 18 5.239 5.632 -24.516 1.00 54.45 C ATOM 286 CD1 PHE A 18 6.230 4.716 -24.827 1.00 42.02 C ATOM 287 CD2 PHE A 18 5.401 6.437 -23.400 1.00 32.42 C ATOM 288 CE1 PHE A 18 7.362 4.604 -24.041 1.00 55.10 C ATOM 289 CE2 PHE A 18 6.530 6.330 -22.610 1.00 61.53 C ATOM 290 CZ PHE A 18 7.511 5.411 -22.930 1.00 40.34 C ATOM 0 H PHE A 18 2.705 7.602 -24.397 1.00 72.52 H new ATOM 0 HA PHE A 18 4.861 7.576 -26.127 1.00 11.25 H new ATOM 0 HB2 PHE A 18 3.129 5.580 -24.756 1.00 72.54 H new ATOM 0 HB3 PHE A 18 4.028 4.968 -26.130 1.00 72.54 H new ATOM 0 HD1 PHE A 18 6.117 4.082 -25.694 1.00 42.02 H new ATOM 0 HD2 PHE A 18 4.637 7.156 -23.145 1.00 32.42 H new ATOM 0 HE1 PHE A 18 8.128 3.887 -24.295 1.00 55.10 H new ATOM 0 HE2 PHE A 18 6.645 6.964 -21.743 1.00 61.53 H new ATOM 0 HZ PHE A 18 8.393 5.324 -22.312 1.00 40.34 H new ATOM 300 N THR A 19 2.194 6.260 -27.590 1.00 24.32 N ATOM 301 CA THR A 19 1.576 6.011 -28.886 1.00 34.03 C ATOM 302 C THR A 19 1.428 7.303 -29.681 1.00 73.24 C ATOM 303 O THR A 19 1.220 8.374 -29.112 1.00 65.43 O ATOM 304 CB THR A 19 0.190 5.356 -28.730 1.00 63.32 C ATOM 305 OG1 THR A 19 -0.688 6.231 -28.014 1.00 21.35 O ATOM 306 CG2 THR A 19 0.299 4.027 -27.998 1.00 23.13 C ATOM 0 H THR A 19 1.674 5.886 -26.796 1.00 24.32 H new ATOM 0 HA THR A 19 2.234 5.329 -29.425 1.00 34.03 H new ATOM 0 HB THR A 19 -0.215 5.172 -29.725 1.00 63.32 H new ATOM 0 HG1 THR A 19 -0.159 6.874 -27.497 1.00 21.35 H new ATOM 0 HG21 THR A 19 -0.692 3.583 -27.900 1.00 23.13 H new ATOM 0 HG22 THR A 19 0.944 3.353 -28.562 1.00 23.13 H new ATOM 0 HG23 THR A 19 0.723 4.191 -27.007 1.00 23.13 H new ATOM 314 N GLY A 20 1.535 7.195 -31.002 1.00 60.43 N ATOM 315 CA GLY A 20 1.410 8.362 -31.855 1.00 11.32 C ATOM 316 C GLY A 20 -0.009 8.572 -32.347 1.00 24.24 C ATOM 317 O GLY A 20 -0.227 8.907 -33.511 1.00 33.20 O ATOM 0 H GLY A 20 1.706 6.319 -31.497 1.00 60.43 H new ATOM 0 HA2 GLY A 20 1.735 9.246 -31.306 1.00 11.32 H new ATOM 0 HA3 GLY A 20 2.076 8.255 -32.711 1.00 11.32 H new ATOM 321 N LYS A 21 -0.976 8.373 -31.458 1.00 75.44 N ATOM 322 CA LYS A 21 -2.382 8.541 -31.807 1.00 72.01 C ATOM 323 C LYS A 21 -2.888 9.915 -31.379 1.00 71.13 C ATOM 324 O LYS A 21 -3.967 10.345 -31.789 1.00 5.21 O ATOM 325 CB LYS A 21 -3.227 7.447 -31.149 1.00 44.34 C ATOM 326 CG LYS A 21 -3.230 6.137 -31.917 1.00 61.14 C ATOM 327 CD LYS A 21 -4.492 5.335 -31.647 1.00 22.15 C ATOM 328 CE LYS A 21 -4.544 4.847 -30.207 1.00 22.01 C ATOM 329 NZ LYS A 21 -5.436 3.665 -30.054 1.00 31.42 N ATOM 0 H LYS A 21 -0.812 8.095 -30.490 1.00 75.44 H new ATOM 0 HA LYS A 21 -2.474 8.460 -32.890 1.00 72.01 H new ATOM 0 HB2 LYS A 21 -2.852 7.267 -30.141 1.00 44.34 H new ATOM 0 HB3 LYS A 21 -4.253 7.802 -31.049 1.00 44.34 H new ATOM 0 HG2 LYS A 21 -3.148 6.340 -32.985 1.00 61.14 H new ATOM 0 HG3 LYS A 21 -2.357 5.548 -31.637 1.00 61.14 H new ATOM 0 HD2 LYS A 21 -5.367 5.950 -31.856 1.00 22.15 H new ATOM 0 HD3 LYS A 21 -4.534 4.481 -32.323 1.00 22.15 H new ATOM 0 HE2 LYS A 21 -3.539 4.589 -29.875 1.00 22.01 H new ATOM 0 HE3 LYS A 21 -4.895 5.653 -29.563 1.00 22.01 H new ATOM 0 HZ1 LYS A 21 -5.444 3.363 -29.059 1.00 31.42 H new ATOM 0 HZ2 LYS A 21 -6.401 3.918 -30.347 1.00 31.42 H new ATOM 0 HZ3 LYS A 21 -5.086 2.887 -30.649 1.00 31.42 H new TER 343 LYS A 21