USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 181 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 Set 1.1: A 13 ASN : amide:sc= -4.54! C(o=-3.8!,f=-5!) USER MOD Set 1.2: A 17 SER OG : rot 99:sc= 0.695 USER MOD Single : A 4 SER OG : rot -68:sc= 0.779 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 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 20 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000749) USER MOD ----------------------------------------------------------------- ATOM 8 N ILE A 2 2.885 2.113 -1.068 1.00 65.10 N ATOM 9 CA ILE A 2 3.086 3.528 -1.353 1.00 3.35 C ATOM 10 C ILE A 2 3.775 3.726 -2.699 1.00 1.24 C ATOM 11 O ILE A 2 3.137 4.090 -3.687 1.00 23.30 O ATOM 12 CB ILE A 2 3.924 4.210 -0.255 1.00 22.13 C ATOM 13 CG1 ILE A 2 4.913 3.214 0.354 1.00 3.15 C ATOM 14 CG2 ILE A 2 3.017 4.789 0.821 1.00 43.22 C ATOM 15 CD1 ILE A 2 6.302 3.783 0.547 1.00 33.25 C ATOM 0 HA ILE A 2 2.098 3.987 -1.383 1.00 3.35 H new ATOM 0 HB ILE A 2 4.489 5.027 -0.704 1.00 22.13 H new ATOM 0 HG12 ILE A 2 4.530 2.877 1.317 1.00 3.15 H new ATOM 0 HG13 ILE A 2 4.975 2.336 -0.289 1.00 3.15 H new ATOM 0 HG21 ILE A 2 3.624 5.267 1.590 1.00 43.22 H new ATOM 0 HG22 ILE A 2 2.349 5.526 0.376 1.00 43.22 H new ATOM 0 HG23 ILE A 2 2.428 3.989 1.270 1.00 43.22 H new ATOM 0 HD11 ILE A 2 6.950 3.022 0.982 1.00 33.25 H new ATOM 0 HD12 ILE A 2 6.705 4.094 -0.417 1.00 33.25 H new ATOM 0 HD13 ILE A 2 6.253 4.643 1.215 1.00 33.25 H new ATOM 27 N PHE A 3 5.081 3.483 -2.730 1.00 61.31 N ATOM 28 CA PHE A 3 5.857 3.633 -3.955 1.00 44.14 C ATOM 29 C PHE A 3 5.328 2.712 -5.051 1.00 3.30 C ATOM 30 O PHE A 3 5.650 2.881 -6.227 1.00 73.32 O ATOM 31 CB PHE A 3 7.334 3.332 -3.689 1.00 73.21 C ATOM 32 CG PHE A 3 7.556 2.073 -2.901 1.00 72.52 C ATOM 33 CD1 PHE A 3 7.216 0.839 -3.432 1.00 32.52 C ATOM 34 CD2 PHE A 3 8.105 2.123 -1.630 1.00 61.42 C ATOM 35 CE1 PHE A 3 7.418 -0.322 -2.708 1.00 45.45 C ATOM 36 CE2 PHE A 3 8.310 0.966 -0.902 1.00 65.32 C ATOM 37 CZ PHE A 3 7.968 -0.258 -1.443 1.00 34.13 C ATOM 0 H PHE A 3 5.624 3.181 -1.921 1.00 61.31 H new ATOM 0 HA PHE A 3 5.759 4.665 -4.293 1.00 44.14 H new ATOM 0 HB2 PHE A 3 7.858 3.252 -4.642 1.00 73.21 H new ATOM 0 HB3 PHE A 3 7.776 4.171 -3.151 1.00 73.21 H new ATOM 0 HD1 PHE A 3 6.789 0.783 -4.422 1.00 32.52 H new ATOM 0 HD2 PHE A 3 8.376 3.077 -1.203 1.00 61.42 H new ATOM 0 HE1 PHE A 3 7.146 -1.278 -3.132 1.00 45.45 H new ATOM 0 HE2 PHE A 3 8.737 1.019 0.089 1.00 65.32 H new ATOM 0 HZ PHE A 3 8.131 -1.164 -0.877 1.00 34.13 H new ATOM 47 N SER A 4 4.515 1.738 -4.655 1.00 64.13 N ATOM 48 CA SER A 4 3.945 0.787 -5.602 1.00 35.10 C ATOM 49 C SER A 4 2.566 1.245 -6.068 1.00 11.22 C ATOM 50 O SER A 4 1.900 0.560 -6.845 1.00 4.30 O ATOM 51 CB SER A 4 3.845 -0.601 -4.966 1.00 2.11 C ATOM 52 OG SER A 4 4.171 -0.555 -3.587 1.00 53.35 O ATOM 0 H SER A 4 4.236 1.587 -3.686 1.00 64.13 H new ATOM 0 HA SER A 4 4.604 0.735 -6.468 1.00 35.10 H new ATOM 0 HB2 SER A 4 2.834 -0.990 -5.091 1.00 2.11 H new ATOM 0 HB3 SER A 4 4.517 -1.289 -5.479 1.00 2.11 H new ATOM 0 HG SER A 4 5.123 -0.346 -3.483 1.00 53.35 H new ATOM 58 N LYS A 5 2.143 2.409 -5.587 1.00 13.31 N ATOM 59 CA LYS A 5 0.844 2.962 -5.953 1.00 42.42 C ATOM 60 C LYS A 5 0.637 2.911 -7.464 1.00 5.14 C ATOM 61 O LYS A 5 -0.422 2.504 -7.942 1.00 11.10 O ATOM 62 CB LYS A 5 0.724 4.406 -5.460 1.00 44.10 C ATOM 63 CG LYS A 5 1.876 5.295 -5.896 1.00 52.43 C ATOM 64 CD LYS A 5 1.553 6.034 -7.185 1.00 21.43 C ATOM 65 CE LYS A 5 1.760 7.533 -7.035 1.00 25.01 C ATOM 66 NZ LYS A 5 0.566 8.202 -6.449 1.00 2.21 N ATOM 0 H LYS A 5 2.681 2.988 -4.942 1.00 13.31 H new ATOM 0 HA LYS A 5 0.072 2.357 -5.477 1.00 42.42 H new ATOM 0 HB2 LYS A 5 -0.210 4.830 -5.827 1.00 44.10 H new ATOM 0 HB3 LYS A 5 0.668 4.406 -4.371 1.00 44.10 H new ATOM 0 HG2 LYS A 5 2.099 6.015 -5.109 1.00 52.43 H new ATOM 0 HG3 LYS A 5 2.771 4.689 -6.037 1.00 52.43 H new ATOM 0 HD2 LYS A 5 2.184 5.657 -7.990 1.00 21.43 H new ATOM 0 HD3 LYS A 5 0.520 5.835 -7.471 1.00 21.43 H new ATOM 0 HE2 LYS A 5 2.627 7.718 -6.401 1.00 25.01 H new ATOM 0 HE3 LYS A 5 1.978 7.969 -8.010 1.00 25.01 H new ATOM 0 HZ1 LYS A 5 0.747 9.223 -6.363 1.00 2.21 H new ATOM 0 HZ2 LYS A 5 -0.257 8.047 -7.066 1.00 2.21 H new ATOM 0 HZ3 LYS A 5 0.372 7.804 -5.508 1.00 2.21 H new ATOM 80 N LEU A 6 1.656 3.325 -8.210 1.00 32.32 N ATOM 81 CA LEU A 6 1.586 3.324 -9.667 1.00 2.31 C ATOM 82 C LEU A 6 1.626 1.901 -10.214 1.00 31.13 C ATOM 83 O LEU A 6 1.091 1.622 -11.286 1.00 43.45 O ATOM 84 CB LEU A 6 2.740 4.140 -10.252 1.00 42.14 C ATOM 85 CG LEU A 6 4.089 3.426 -10.341 1.00 44.15 C ATOM 86 CD1 LEU A 6 5.056 4.218 -11.208 1.00 4.33 C ATOM 87 CD2 LEU A 6 4.671 3.209 -8.952 1.00 34.20 C ATOM 0 H LEU A 6 2.539 3.665 -7.830 1.00 32.32 H new ATOM 0 HA LEU A 6 0.640 3.779 -9.961 1.00 2.31 H new ATOM 0 HB2 LEU A 6 2.457 4.466 -11.253 1.00 42.14 H new ATOM 0 HB3 LEU A 6 2.866 5.038 -9.648 1.00 42.14 H new ATOM 0 HG LEU A 6 3.932 2.452 -10.804 1.00 44.15 H new ATOM 0 HD11 LEU A 6 6.011 3.695 -11.260 1.00 4.33 H new ATOM 0 HD12 LEU A 6 4.644 4.321 -12.212 1.00 4.33 H new ATOM 0 HD13 LEU A 6 5.207 5.207 -10.775 1.00 4.33 H new ATOM 0 HD21 LEU A 6 5.631 2.700 -9.035 1.00 34.20 H new ATOM 0 HD22 LEU A 6 4.813 4.172 -8.462 1.00 34.20 H new ATOM 0 HD23 LEU A 6 3.987 2.599 -8.362 1.00 34.20 H new ATOM 99 N ALA A 7 2.261 1.003 -9.467 1.00 43.43 N ATOM 100 CA ALA A 7 2.367 -0.392 -9.875 1.00 32.00 C ATOM 101 C ALA A 7 1.040 -1.120 -9.691 1.00 15.24 C ATOM 102 O ALA A 7 0.639 -1.924 -10.531 1.00 65.20 O ATOM 103 CB ALA A 7 3.467 -1.090 -9.089 1.00 41.30 C ATOM 0 H ALA A 7 2.710 1.217 -8.576 1.00 43.43 H new ATOM 0 HA ALA A 7 2.621 -0.416 -10.935 1.00 32.00 H new ATOM 0 HB1 ALA A 7 3.535 -2.131 -9.404 1.00 41.30 H new ATOM 0 HB2 ALA A 7 4.419 -0.592 -9.274 1.00 41.30 H new ATOM 0 HB3 ALA A 7 3.237 -1.047 -8.024 1.00 41.30 H new ATOM 109 N GLY A 8 0.361 -0.832 -8.584 1.00 73.10 N ATOM 110 CA GLY A 8 -0.914 -1.469 -8.309 1.00 52.33 C ATOM 111 C GLY A 8 -2.067 -0.790 -9.023 1.00 23.22 C ATOM 112 O GLY A 8 -3.143 -1.369 -9.170 1.00 71.44 O ATOM 0 H GLY A 8 0.671 -0.169 -7.873 1.00 73.10 H new ATOM 0 HA2 GLY A 8 -0.867 -2.515 -8.613 1.00 52.33 H new ATOM 0 HA3 GLY A 8 -1.098 -1.457 -7.235 1.00 52.33 H new ATOM 116 N LYS A 9 -1.843 0.442 -9.466 1.00 1.21 N ATOM 117 CA LYS A 9 -2.871 1.202 -10.168 1.00 23.13 C ATOM 118 C LYS A 9 -2.915 0.823 -11.644 1.00 64.55 C ATOM 119 O LYS A 9 -3.989 0.687 -12.230 1.00 13.22 O ATOM 120 CB LYS A 9 -2.612 2.703 -10.023 1.00 50.44 C ATOM 121 CG LYS A 9 -3.428 3.556 -10.979 1.00 75.23 C ATOM 122 CD LYS A 9 -4.880 3.109 -11.023 1.00 52.45 C ATOM 123 CE LYS A 9 -5.831 4.292 -10.916 1.00 4.15 C ATOM 124 NZ LYS A 9 -6.109 4.653 -9.498 1.00 25.43 N ATOM 0 H LYS A 9 -0.958 0.936 -9.351 1.00 1.21 H new ATOM 0 HA LYS A 9 -3.835 0.961 -9.721 1.00 23.13 H new ATOM 0 HB2 LYS A 9 -2.835 3.004 -9.000 1.00 50.44 H new ATOM 0 HB3 LYS A 9 -1.553 2.898 -10.189 1.00 50.44 H new ATOM 0 HG2 LYS A 9 -3.377 4.600 -10.671 1.00 75.23 H new ATOM 0 HG3 LYS A 9 -2.998 3.497 -11.979 1.00 75.23 H new ATOM 0 HD2 LYS A 9 -5.069 2.572 -11.953 1.00 52.45 H new ATOM 0 HD3 LYS A 9 -5.072 2.412 -10.208 1.00 52.45 H new ATOM 0 HE2 LYS A 9 -5.402 5.151 -11.432 1.00 4.15 H new ATOM 0 HE3 LYS A 9 -6.767 4.052 -11.420 1.00 4.15 H new ATOM 0 HZ1 LYS A 9 -6.761 5.463 -9.467 1.00 25.43 H new ATOM 0 HZ2 LYS A 9 -6.542 3.842 -9.012 1.00 25.43 H new ATOM 0 HZ3 LYS A 9 -5.219 4.906 -9.023 1.00 25.43 H new ATOM 138 N LYS A 10 -1.740 0.651 -12.242 1.00 32.33 N ATOM 139 CA LYS A 10 -1.644 0.284 -13.650 1.00 24.14 C ATOM 140 C LYS A 10 -2.257 -1.091 -13.897 1.00 4.20 C ATOM 141 O LYS A 10 -3.052 -1.269 -14.820 1.00 14.43 O ATOM 142 CB LYS A 10 -0.181 0.291 -14.100 1.00 72.44 C ATOM 143 CG LYS A 10 -0.002 0.034 -15.587 1.00 3.23 C ATOM 144 CD LYS A 10 -0.097 -1.447 -15.913 1.00 3.15 C ATOM 145 CE LYS A 10 0.622 -1.779 -17.211 1.00 73.14 C ATOM 146 NZ LYS A 10 -0.327 -1.911 -18.352 1.00 2.02 N ATOM 0 H LYS A 10 -0.841 0.760 -11.773 1.00 32.33 H new ATOM 0 HA LYS A 10 -2.201 1.019 -14.231 1.00 24.14 H new ATOM 0 HB2 LYS A 10 0.263 1.255 -13.850 1.00 72.44 H new ATOM 0 HB3 LYS A 10 0.367 -0.467 -13.540 1.00 72.44 H new ATOM 0 HG2 LYS A 10 -0.762 0.580 -16.145 1.00 3.23 H new ATOM 0 HG3 LYS A 10 0.966 0.417 -15.909 1.00 3.23 H new ATOM 0 HD2 LYS A 10 0.334 -2.028 -15.098 1.00 3.15 H new ATOM 0 HD3 LYS A 10 -1.145 -1.737 -15.992 1.00 3.15 H new ATOM 0 HE2 LYS A 10 1.350 -0.999 -17.433 1.00 73.14 H new ATOM 0 HE3 LYS A 10 1.178 -2.709 -17.091 1.00 73.14 H new ATOM 0 HZ1 LYS A 10 0.201 -2.138 -19.219 1.00 2.02 H new ATOM 0 HZ2 LYS A 10 -1.007 -2.672 -18.152 1.00 2.02 H new ATOM 0 HZ3 LYS A 10 -0.839 -1.015 -18.483 1.00 2.02 H new ATOM 160 N ILE A 11 -1.882 -2.058 -13.067 1.00 33.50 N ATOM 161 CA ILE A 11 -2.398 -3.416 -13.195 1.00 42.20 C ATOM 162 C ILE A 11 -3.921 -3.433 -13.133 1.00 74.42 C ATOM 163 O ILE A 11 -4.570 -4.266 -13.767 1.00 53.55 O ATOM 164 CB ILE A 11 -1.840 -4.336 -12.093 1.00 60.23 C ATOM 165 CG1 ILE A 11 -2.338 -3.883 -10.719 1.00 71.24 C ATOM 166 CG2 ILE A 11 -0.319 -4.349 -12.134 1.00 12.13 C ATOM 167 CD1 ILE A 11 -3.501 -4.699 -10.199 1.00 24.31 C ATOM 0 H ILE A 11 -1.223 -1.927 -12.299 1.00 33.50 H new ATOM 0 HA ILE A 11 -2.072 -3.788 -14.167 1.00 42.20 H new ATOM 0 HB ILE A 11 -2.197 -5.350 -12.271 1.00 60.23 H new ATOM 0 HG12 ILE A 11 -1.516 -3.942 -10.006 1.00 71.24 H new ATOM 0 HG13 ILE A 11 -2.636 -2.836 -10.776 1.00 71.24 H new ATOM 0 HG21 ILE A 11 0.061 -5.003 -11.349 1.00 12.13 H new ATOM 0 HG22 ILE A 11 0.016 -4.714 -13.105 1.00 12.13 H new ATOM 0 HG23 ILE A 11 0.058 -3.338 -11.977 1.00 12.13 H new ATOM 0 HD11 ILE A 11 -3.802 -4.322 -9.221 1.00 24.31 H new ATOM 0 HD12 ILE A 11 -4.339 -4.620 -10.892 1.00 24.31 H new ATOM 0 HD13 ILE A 11 -3.201 -5.743 -10.109 1.00 24.31 H new ATOM 179 N LYS A 12 -4.488 -2.508 -12.366 1.00 45.00 N ATOM 180 CA LYS A 12 -5.935 -2.413 -12.223 1.00 35.44 C ATOM 181 C LYS A 12 -6.502 -1.323 -13.126 1.00 43.23 C ATOM 182 O LYS A 12 -7.714 -1.124 -13.189 1.00 41.44 O ATOM 183 CB LYS A 12 -6.307 -2.127 -10.766 1.00 23.11 C ATOM 184 CG LYS A 12 -6.350 -0.647 -10.429 1.00 11.31 C ATOM 185 CD LYS A 12 -7.768 -0.104 -10.482 1.00 74.03 C ATOM 186 CE LYS A 12 -8.053 0.827 -9.313 1.00 74.54 C ATOM 187 NZ LYS A 12 -9.462 1.310 -9.320 1.00 20.21 N ATOM 0 H LYS A 12 -3.966 -1.812 -11.833 1.00 45.00 H new ATOM 0 HA LYS A 12 -6.367 -3.368 -12.522 1.00 35.44 H new ATOM 0 HB2 LYS A 12 -7.282 -2.568 -10.555 1.00 23.11 H new ATOM 0 HB3 LYS A 12 -5.587 -2.619 -10.112 1.00 23.11 H new ATOM 0 HG2 LYS A 12 -5.935 -0.487 -9.434 1.00 11.31 H new ATOM 0 HG3 LYS A 12 -5.722 -0.095 -11.128 1.00 11.31 H new ATOM 0 HD2 LYS A 12 -7.919 0.431 -11.420 1.00 74.03 H new ATOM 0 HD3 LYS A 12 -8.477 -0.932 -10.470 1.00 74.03 H new ATOM 0 HE2 LYS A 12 -7.852 0.306 -8.377 1.00 74.54 H new ATOM 0 HE3 LYS A 12 -7.376 1.680 -9.355 1.00 74.54 H new ATOM 0 HZ1 LYS A 12 -9.617 1.941 -8.508 1.00 20.21 H new ATOM 0 HZ2 LYS A 12 -9.647 1.829 -10.202 1.00 20.21 H new ATOM 0 HZ3 LYS A 12 -10.108 0.497 -9.254 1.00 20.21 H new ATOM 201 N ASN A 13 -5.616 -0.621 -13.825 1.00 43.42 N ATOM 202 CA ASN A 13 -6.028 0.449 -14.726 1.00 50.35 C ATOM 203 C ASN A 13 -6.787 -0.111 -15.925 1.00 35.40 C ATOM 204 O ASN A 13 -7.417 0.632 -16.678 1.00 53.32 O ATOM 205 CB ASN A 13 -4.808 1.239 -15.205 1.00 54.34 C ATOM 206 CG ASN A 13 -5.194 2.480 -15.988 1.00 60.54 C ATOM 207 OD1 ASN A 13 -5.570 2.397 -17.158 1.00 31.13 O ATOM 208 ND2 ASN A 13 -5.102 3.638 -15.345 1.00 65.42 N ATOM 0 H ASN A 13 -4.608 -0.774 -13.785 1.00 43.42 H new ATOM 0 HA ASN A 13 -6.692 1.116 -14.177 1.00 50.35 H new ATOM 0 HB2 ASN A 13 -4.205 1.529 -14.344 1.00 54.34 H new ATOM 0 HB3 ASN A 13 -4.185 0.598 -15.829 1.00 54.34 H new ATOM 0 HD21 ASN A 13 -5.348 4.506 -15.820 1.00 65.42 H new ATOM 0 HD22 ASN A 13 -4.786 3.659 -14.376 1.00 65.42 H new ATOM 215 N LEU A 14 -6.724 -1.427 -16.095 1.00 71.34 N ATOM 216 CA LEU A 14 -7.406 -2.089 -17.202 1.00 73.20 C ATOM 217 C LEU A 14 -8.920 -1.963 -17.062 1.00 60.12 C ATOM 218 O LEU A 14 -9.621 -1.662 -18.029 1.00 43.34 O ATOM 219 CB LEU A 14 -7.009 -3.565 -17.262 1.00 34.30 C ATOM 220 CG LEU A 14 -7.681 -4.397 -18.355 1.00 72.11 C ATOM 221 CD1 LEU A 14 -7.633 -3.666 -19.688 1.00 15.34 C ATOM 222 CD2 LEU A 14 -7.018 -5.762 -18.470 1.00 33.12 C ATOM 0 H LEU A 14 -6.208 -2.057 -15.481 1.00 71.34 H new ATOM 0 HA LEU A 14 -7.103 -1.600 -18.128 1.00 73.20 H new ATOM 0 HB2 LEU A 14 -5.929 -3.625 -17.400 1.00 34.30 H new ATOM 0 HB3 LEU A 14 -7.233 -4.020 -16.297 1.00 34.30 H new ATOM 0 HG LEU A 14 -8.726 -4.544 -18.082 1.00 72.11 H new ATOM 0 HD11 LEU A 14 -8.116 -4.273 -20.454 1.00 15.34 H new ATOM 0 HD12 LEU A 14 -8.154 -2.713 -19.599 1.00 15.34 H new ATOM 0 HD13 LEU A 14 -6.595 -3.487 -19.968 1.00 15.34 H new ATOM 0 HD21 LEU A 14 -7.509 -6.340 -19.253 1.00 33.12 H new ATOM 0 HD22 LEU A 14 -5.965 -5.635 -18.720 1.00 33.12 H new ATOM 0 HD23 LEU A 14 -7.105 -6.290 -17.520 1.00 33.12 H new ATOM 234 N LEU A 15 -9.418 -2.194 -15.853 1.00 12.55 N ATOM 235 CA LEU A 15 -10.849 -2.104 -15.585 1.00 14.53 C ATOM 236 C LEU A 15 -11.378 -0.711 -15.913 1.00 13.12 C ATOM 237 O LEU A 15 -12.369 -0.566 -16.630 1.00 1.44 O ATOM 238 CB LEU A 15 -11.136 -2.438 -14.120 1.00 32.41 C ATOM 239 CG LEU A 15 -12.578 -2.826 -13.790 1.00 12.52 C ATOM 240 CD1 LEU A 15 -13.012 -4.025 -14.618 1.00 22.10 C ATOM 241 CD2 LEU A 15 -12.725 -3.120 -12.304 1.00 44.10 C ATOM 0 H LEU A 15 -8.852 -2.445 -15.042 1.00 12.55 H new ATOM 0 HA LEU A 15 -11.359 -2.826 -16.223 1.00 14.53 H new ATOM 0 HB2 LEU A 15 -10.483 -3.257 -13.820 1.00 32.41 H new ATOM 0 HB3 LEU A 15 -10.865 -1.575 -13.512 1.00 32.41 H new ATOM 0 HG LEU A 15 -13.226 -1.985 -14.039 1.00 12.52 H new ATOM 0 HD11 LEU A 15 -14.041 -4.286 -14.369 1.00 22.10 H new ATOM 0 HD12 LEU A 15 -12.947 -3.778 -15.678 1.00 22.10 H new ATOM 0 HD13 LEU A 15 -12.360 -4.872 -14.402 1.00 22.10 H new ATOM 0 HD21 LEU A 15 -13.758 -3.394 -12.088 1.00 44.10 H new ATOM 0 HD22 LEU A 15 -12.066 -3.943 -12.029 1.00 44.10 H new ATOM 0 HD23 LEU A 15 -12.457 -2.233 -11.729 1.00 44.10 H new ATOM 253 N ILE A 16 -10.710 0.309 -15.386 1.00 11.45 N ATOM 254 CA ILE A 16 -11.111 1.690 -15.625 1.00 52.03 C ATOM 255 C ILE A 16 -10.924 2.070 -17.090 1.00 43.41 C ATOM 256 O ILE A 16 -11.541 3.015 -17.581 1.00 14.44 O ATOM 257 CB ILE A 16 -10.312 2.669 -14.746 1.00 5.41 C ATOM 258 CG1 ILE A 16 -8.827 2.622 -15.112 1.00 24.20 C ATOM 259 CG2 ILE A 16 -10.510 2.342 -13.273 1.00 54.54 C ATOM 260 CD1 ILE A 16 -7.984 3.622 -14.351 1.00 55.14 C ATOM 0 H ILE A 16 -9.888 0.205 -14.791 1.00 11.45 H new ATOM 0 HA ILE A 16 -12.167 1.762 -15.365 1.00 52.03 H new ATOM 0 HB ILE A 16 -10.680 3.679 -14.927 1.00 5.41 H new ATOM 0 HG12 ILE A 16 -8.446 1.619 -14.922 1.00 24.20 H new ATOM 0 HG13 ILE A 16 -8.719 2.807 -16.181 1.00 24.20 H new ATOM 0 HG21 ILE A 16 -9.939 3.043 -12.665 1.00 54.54 H new ATOM 0 HG22 ILE A 16 -11.568 2.422 -13.022 1.00 54.54 H new ATOM 0 HG23 ILE A 16 -10.166 1.327 -13.076 1.00 54.54 H new ATOM 0 HD11 ILE A 16 -6.943 3.532 -14.662 1.00 55.14 H new ATOM 0 HD12 ILE A 16 -8.339 4.631 -14.560 1.00 55.14 H new ATOM 0 HD13 ILE A 16 -8.062 3.425 -13.282 1.00 55.14 H new ATOM 272 N SER A 17 -10.068 1.327 -17.784 1.00 72.42 N ATOM 273 CA SER A 17 -9.798 1.587 -19.193 1.00 64.22 C ATOM 274 C SER A 17 -10.837 0.909 -20.080 1.00 54.03 C ATOM 275 O SER A 17 -11.246 1.454 -21.105 1.00 21.02 O ATOM 276 CB SER A 17 -8.397 1.097 -19.564 1.00 64.52 C ATOM 277 OG SER A 17 -7.422 2.091 -19.301 1.00 21.23 O ATOM 0 H SER A 17 -9.550 0.540 -17.393 1.00 72.42 H new ATOM 0 HA SER A 17 -9.854 2.663 -19.355 1.00 64.22 H new ATOM 0 HB2 SER A 17 -8.163 0.195 -18.999 1.00 64.52 H new ATOM 0 HB3 SER A 17 -8.370 0.828 -20.620 1.00 64.52 H new ATOM 0 HG SER A 17 -6.992 1.907 -18.440 1.00 21.23 H new ATOM 283 N GLY A 18 -11.262 -0.285 -19.678 1.00 22.12 N ATOM 284 CA GLY A 18 -12.250 -1.019 -20.446 1.00 70.04 C ATOM 285 C GLY A 18 -13.664 -0.768 -19.962 1.00 54.14 C ATOM 286 O GLY A 18 -14.627 -1.263 -20.550 1.00 41.15 O ATOM 0 H GLY A 18 -10.939 -0.757 -18.833 1.00 22.12 H new ATOM 0 HA2 GLY A 18 -12.173 -0.736 -21.496 1.00 70.04 H new ATOM 0 HA3 GLY A 18 -12.033 -2.085 -20.387 1.00 70.04 H new ATOM 290 N LEU A 19 -13.792 0.001 -18.887 1.00 50.51 N ATOM 291 CA LEU A 19 -15.100 0.316 -18.322 1.00 42.45 C ATOM 292 C LEU A 19 -15.770 1.446 -19.098 1.00 72.23 C ATOM 293 O LEU A 19 -16.697 1.215 -19.875 1.00 13.40 O ATOM 294 CB LEU A 19 -14.961 0.706 -16.850 1.00 1.31 C ATOM 295 CG LEU A 19 -16.213 1.280 -16.187 1.00 14.35 C ATOM 296 CD1 LEU A 19 -16.577 0.477 -14.947 1.00 44.31 C ATOM 297 CD2 LEU A 19 -16.006 2.746 -15.833 1.00 24.30 C ATOM 0 H LEU A 19 -13.006 0.418 -18.389 1.00 50.51 H new ATOM 0 HA LEU A 19 -15.725 -0.574 -18.398 1.00 42.45 H new ATOM 0 HB2 LEU A 19 -14.649 -0.175 -16.289 1.00 1.31 H new ATOM 0 HB3 LEU A 19 -14.159 1.440 -16.763 1.00 1.31 H new ATOM 0 HG LEU A 19 -17.039 1.211 -16.895 1.00 14.35 H new ATOM 0 HD11 LEU A 19 -17.471 0.901 -14.489 1.00 44.31 H new ATOM 0 HD12 LEU A 19 -16.769 -0.559 -15.228 1.00 44.31 H new ATOM 0 HD13 LEU A 19 -15.752 0.513 -14.235 1.00 44.31 H new ATOM 0 HD21 LEU A 19 -16.908 3.137 -15.362 1.00 24.30 H new ATOM 0 HD22 LEU A 19 -15.167 2.839 -15.143 1.00 24.30 H new ATOM 0 HD23 LEU A 19 -15.795 3.313 -16.740 1.00 24.30 H new ATOM 309 N LYS A 20 -15.294 2.668 -18.884 1.00 62.43 N ATOM 310 CA LYS A 20 -15.844 3.834 -19.565 1.00 64.33 C ATOM 311 C LYS A 20 -15.455 3.836 -21.040 1.00 70.24 C ATOM 312 O LYS A 20 -16.141 4.428 -21.872 1.00 73.12 O ATOM 313 CB LYS A 20 -15.353 5.119 -18.896 1.00 3.41 C ATOM 314 CG LYS A 20 -13.848 5.311 -18.976 1.00 71.23 C ATOM 315 CD LYS A 20 -13.465 6.250 -20.108 1.00 12.24 C ATOM 316 CE LYS A 20 -12.901 7.560 -19.578 1.00 22.41 C ATOM 317 NZ LYS A 20 -13.926 8.347 -18.839 1.00 54.01 N ATOM 0 H LYS A 20 -14.528 2.877 -18.244 1.00 62.43 H new ATOM 0 HA LYS A 20 -16.931 3.787 -19.494 1.00 64.33 H new ATOM 0 HB2 LYS A 20 -15.845 5.972 -19.363 1.00 3.41 H new ATOM 0 HB3 LYS A 20 -15.654 5.111 -17.849 1.00 3.41 H new ATOM 0 HG2 LYS A 20 -13.480 5.710 -18.031 1.00 71.23 H new ATOM 0 HG3 LYS A 20 -13.364 4.345 -19.124 1.00 71.23 H new ATOM 0 HD2 LYS A 20 -12.727 5.767 -20.749 1.00 12.24 H new ATOM 0 HD3 LYS A 20 -14.340 6.453 -20.726 1.00 12.24 H new ATOM 0 HE2 LYS A 20 -12.058 7.352 -18.919 1.00 22.41 H new ATOM 0 HE3 LYS A 20 -12.518 8.153 -20.409 1.00 22.41 H new ATOM 0 HZ1 LYS A 20 -13.507 9.240 -18.509 1.00 54.01 H new ATOM 0 HZ2 LYS A 20 -14.727 8.553 -19.470 1.00 54.01 H new ATOM 0 HZ3 LYS A 20 -14.262 7.799 -18.021 1.00 54.01 H new ATOM 331 N GLY A 21 -14.350 3.168 -21.358 1.00 21.12 N ATOM 332 CA GLY A 21 -13.891 3.105 -22.733 1.00 25.31 C ATOM 333 C GLY A 21 -14.963 2.603 -23.680 1.00 25.32 C ATOM 334 O GLY A 21 -15.129 1.396 -23.855 1.00 72.24 O ATOM 0 H GLY A 21 -13.765 2.669 -20.688 1.00 21.12 H new ATOM 0 HA2 GLY A 21 -13.566 4.096 -23.050 1.00 25.31 H new ATOM 0 HA3 GLY A 21 -13.022 2.450 -22.793 1.00 25.31 H new