USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 184 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= -1.01 X(o=-1,f=-0.88) USER MOD Set 1.2: A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot -67:sc= 0.154 USER MOD Single : A 5 LYS NZ :NH3+ -157:sc= -0.0094 (180deg=-0.221) 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.143 -0.335 -0.246 1.00 23.13 N ATOM 2 CA GLY A 1 1.920 -0.204 -1.464 1.00 64.24 C ATOM 3 C GLY A 1 2.146 1.243 -1.856 1.00 34.23 C ATOM 4 O GLY A 1 1.787 1.657 -2.958 1.00 52.43 O ATOM 0 H1 GLY A 1 1.017 -1.343 -0.022 1.00 23.13 H new ATOM 0 H2 GLY A 1 1.642 0.134 0.536 1.00 23.13 H new ATOM 0 H3 GLY A 1 0.212 0.109 -0.379 1.00 23.13 H new ATOM 0 HA2 GLY A 1 2.884 -0.696 -1.331 1.00 64.24 H new ATOM 0 HA3 GLY A 1 1.408 -0.721 -2.275 1.00 64.24 H new ATOM 8 N ILE A 2 2.740 2.013 -0.951 1.00 15.23 N ATOM 9 CA ILE A 2 3.011 3.422 -1.208 1.00 0.15 C ATOM 10 C ILE A 2 3.723 3.610 -2.543 1.00 13.30 C ATOM 11 O ILE A 2 3.114 4.023 -3.530 1.00 72.45 O ATOM 12 CB ILE A 2 3.869 4.043 -0.089 1.00 61.04 C ATOM 13 CG1 ILE A 2 4.803 2.990 0.511 1.00 33.02 C ATOM 14 CG2 ILE A 2 2.980 4.646 0.988 1.00 51.45 C ATOM 15 CD1 ILE A 2 6.215 3.487 0.727 1.00 12.34 C ATOM 0 H ILE A 2 3.043 1.685 -0.034 1.00 15.23 H new ATOM 0 HA ILE A 2 2.046 3.929 -1.239 1.00 0.15 H new ATOM 0 HB ILE A 2 4.477 4.839 -0.518 1.00 61.04 H new ATOM 0 HG12 ILE A 2 4.395 2.655 1.464 1.00 33.02 H new ATOM 0 HG13 ILE A 2 4.829 2.122 -0.147 1.00 33.02 H new ATOM 0 HG21 ILE A 2 3.601 5.081 1.771 1.00 51.45 H new ATOM 0 HG22 ILE A 2 2.353 5.422 0.550 1.00 51.45 H new ATOM 0 HG23 ILE A 2 2.348 3.868 1.416 1.00 51.45 H new ATOM 0 HD11 ILE A 2 6.821 2.688 1.155 1.00 12.34 H new ATOM 0 HD12 ILE A 2 6.642 3.795 -0.227 1.00 12.34 H new ATOM 0 HD13 ILE A 2 6.201 4.337 1.410 1.00 12.34 H new ATOM 27 N PHE A 3 5.015 3.304 -2.567 1.00 25.33 N ATOM 28 CA PHE A 3 5.811 3.438 -3.781 1.00 51.05 C ATOM 29 C PHE A 3 5.248 2.565 -4.899 1.00 42.14 C ATOM 30 O PHE A 3 5.588 2.741 -6.069 1.00 73.14 O ATOM 31 CB PHE A 3 7.268 3.059 -3.507 1.00 73.31 C ATOM 32 CG PHE A 3 7.419 1.777 -2.739 1.00 12.03 C ATOM 33 CD1 PHE A 3 7.022 0.571 -3.293 1.00 33.35 C ATOM 34 CD2 PHE A 3 7.958 1.779 -1.462 1.00 74.31 C ATOM 35 CE1 PHE A 3 7.160 -0.611 -2.588 1.00 52.43 C ATOM 36 CE2 PHE A 3 8.099 0.601 -0.753 1.00 75.33 C ATOM 37 CZ PHE A 3 7.698 -0.595 -1.317 1.00 30.35 C ATOM 0 H PHE A 3 5.534 2.961 -1.759 1.00 25.33 H new ATOM 0 HA PHE A 3 5.768 4.479 -4.100 1.00 51.05 H new ATOM 0 HB2 PHE A 3 7.796 2.969 -4.456 1.00 73.31 H new ATOM 0 HB3 PHE A 3 7.746 3.865 -2.951 1.00 73.31 H new ATOM 0 HD1 PHE A 3 6.600 0.553 -4.287 1.00 33.35 H new ATOM 0 HD2 PHE A 3 8.271 2.711 -1.016 1.00 74.31 H new ATOM 0 HE1 PHE A 3 6.847 -1.545 -3.031 1.00 52.43 H new ATOM 0 HE2 PHE A 3 8.522 0.615 0.241 1.00 75.33 H new ATOM 0 HZ PHE A 3 7.805 -1.516 -0.764 1.00 30.35 H new ATOM 47 N SER A 4 4.386 1.623 -4.530 1.00 2.34 N ATOM 48 CA SER A 4 3.779 0.719 -5.500 1.00 1.45 C ATOM 49 C SER A 4 2.433 1.257 -5.974 1.00 74.03 C ATOM 50 O SER A 4 1.746 0.625 -6.778 1.00 24.11 O ATOM 51 CB SER A 4 3.599 -0.672 -4.889 1.00 0.32 C ATOM 52 OG SER A 4 3.921 -0.668 -3.509 1.00 31.42 O ATOM 0 H SER A 4 4.092 1.466 -3.566 1.00 2.34 H new ATOM 0 HA SER A 4 4.445 0.647 -6.360 1.00 1.45 H new ATOM 0 HB2 SER A 4 2.569 -1.002 -5.024 1.00 0.32 H new ATOM 0 HB3 SER A 4 4.234 -1.387 -5.412 1.00 0.32 H new ATOM 0 HG SER A 4 4.881 -0.508 -3.398 1.00 31.42 H new ATOM 58 N LYS A 5 2.060 2.429 -5.471 1.00 70.13 N ATOM 59 CA LYS A 5 0.797 3.055 -5.843 1.00 74.11 C ATOM 60 C LYS A 5 0.616 3.058 -7.358 1.00 2.43 C ATOM 61 O LYS A 5 -0.461 2.744 -7.866 1.00 12.45 O ATOM 62 CB LYS A 5 0.737 4.487 -5.308 1.00 52.53 C ATOM 63 CG LYS A 5 1.921 5.342 -5.724 1.00 44.15 C ATOM 64 CD LYS A 5 1.643 6.090 -7.018 1.00 33.15 C ATOM 65 CE LYS A 5 1.870 7.585 -6.857 1.00 11.23 C ATOM 66 NZ LYS A 5 0.927 8.187 -5.873 1.00 63.23 N ATOM 0 H LYS A 5 2.615 2.965 -4.804 1.00 70.13 H new ATOM 0 HA LYS A 5 -0.012 2.474 -5.400 1.00 74.11 H new ATOM 0 HB2 LYS A 5 -0.181 4.958 -5.658 1.00 52.53 H new ATOM 0 HB3 LYS A 5 0.686 4.457 -4.220 1.00 52.53 H new ATOM 0 HG2 LYS A 5 2.151 6.055 -4.933 1.00 44.15 H new ATOM 0 HG3 LYS A 5 2.800 4.710 -5.850 1.00 44.15 H new ATOM 0 HD2 LYS A 5 2.289 5.706 -7.808 1.00 33.15 H new ATOM 0 HD3 LYS A 5 0.615 5.909 -7.331 1.00 33.15 H new ATOM 0 HE2 LYS A 5 2.895 7.764 -6.533 1.00 11.23 H new ATOM 0 HE3 LYS A 5 1.750 8.077 -7.822 1.00 11.23 H new ATOM 0 HZ1 LYS A 5 0.831 9.205 -6.062 1.00 63.23 H new ATOM 0 HZ2 LYS A 5 -0.003 7.730 -5.959 1.00 63.23 H new ATOM 0 HZ3 LYS A 5 1.294 8.047 -4.910 1.00 63.23 H new ATOM 80 N LEU A 6 1.677 3.414 -8.074 1.00 73.13 N ATOM 81 CA LEU A 6 1.636 3.457 -9.532 1.00 32.41 C ATOM 82 C LEU A 6 1.653 2.049 -10.119 1.00 32.24 C ATOM 83 O LEU A 6 1.155 1.819 -11.220 1.00 74.31 O ATOM 84 CB LEU A 6 2.820 4.261 -10.072 1.00 31.23 C ATOM 85 CG LEU A 6 4.207 3.784 -9.640 1.00 43.23 C ATOM 86 CD1 LEU A 6 4.646 2.592 -10.476 1.00 72.30 C ATOM 87 CD2 LEU A 6 5.218 4.916 -9.751 1.00 3.10 C ATOM 0 H LEU A 6 2.576 3.677 -7.669 1.00 73.13 H new ATOM 0 HA LEU A 6 0.708 3.944 -9.830 1.00 32.41 H new ATOM 0 HB2 LEU A 6 2.776 4.248 -11.161 1.00 31.23 H new ATOM 0 HB3 LEU A 6 2.701 5.299 -9.761 1.00 31.23 H new ATOM 0 HG LEU A 6 4.154 3.471 -8.597 1.00 43.23 H new ATOM 0 HD11 LEU A 6 5.635 2.266 -10.154 1.00 72.30 H new ATOM 0 HD12 LEU A 6 3.935 1.776 -10.347 1.00 72.30 H new ATOM 0 HD13 LEU A 6 4.682 2.878 -11.527 1.00 72.30 H new ATOM 0 HD21 LEU A 6 6.200 4.559 -9.440 1.00 3.10 H new ATOM 0 HD22 LEU A 6 5.268 5.259 -10.784 1.00 3.10 H new ATOM 0 HD23 LEU A 6 4.912 5.742 -9.109 1.00 3.10 H new ATOM 99 N ALA A 7 2.228 1.110 -9.374 1.00 74.11 N ATOM 100 CA ALA A 7 2.306 -0.276 -9.818 1.00 74.14 C ATOM 101 C ALA A 7 0.951 -0.967 -9.701 1.00 24.21 C ATOM 102 O ALA A 7 0.557 -1.735 -10.577 1.00 64.34 O ATOM 103 CB ALA A 7 3.356 -1.029 -9.016 1.00 21.31 C ATOM 0 H ALA A 7 2.646 1.284 -8.460 1.00 74.11 H new ATOM 0 HA ALA A 7 2.597 -0.279 -10.869 1.00 74.14 H new ATOM 0 HB1 ALA A 7 3.403 -2.063 -9.358 1.00 21.31 H new ATOM 0 HB2 ALA A 7 4.328 -0.556 -9.155 1.00 21.31 H new ATOM 0 HB3 ALA A 7 3.090 -1.009 -7.959 1.00 21.31 H new ATOM 109 N GLY A 8 0.243 -0.689 -8.611 1.00 33.43 N ATOM 110 CA GLY A 8 -1.060 -1.294 -8.398 1.00 44.55 C ATOM 111 C GLY A 8 -2.161 -0.578 -9.155 1.00 50.21 C ATOM 112 O GLY A 8 -3.229 -1.142 -9.393 1.00 15.44 O ATOM 0 H GLY A 8 0.548 -0.056 -7.871 1.00 33.43 H new ATOM 0 HA2 GLY A 8 -1.028 -2.338 -8.710 1.00 44.55 H new ATOM 0 HA3 GLY A 8 -1.291 -1.287 -7.333 1.00 44.55 H new ATOM 116 N LYS A 9 -1.902 0.669 -9.534 1.00 15.21 N ATOM 117 CA LYS A 9 -2.880 1.465 -10.268 1.00 24.43 C ATOM 118 C LYS A 9 -2.878 1.098 -11.748 1.00 70.04 C ATOM 119 O LYS A 9 -3.934 0.974 -12.369 1.00 60.02 O ATOM 120 CB LYS A 9 -2.582 2.956 -10.101 1.00 14.54 C ATOM 121 CG LYS A 9 -3.329 3.840 -11.085 1.00 35.41 C ATOM 122 CD LYS A 9 -4.792 3.441 -11.193 1.00 1.32 C ATOM 123 CE LYS A 9 -5.706 4.655 -11.128 1.00 73.02 C ATOM 124 NZ LYS A 9 -6.445 4.724 -9.837 1.00 55.53 N ATOM 0 H LYS A 9 -1.023 1.151 -9.345 1.00 15.21 H new ATOM 0 HA LYS A 9 -3.867 1.250 -9.860 1.00 24.43 H new ATOM 0 HB2 LYS A 9 -2.840 3.258 -9.086 1.00 14.54 H new ATOM 0 HB3 LYS A 9 -1.511 3.119 -10.220 1.00 14.54 H new ATOM 0 HG2 LYS A 9 -3.257 4.880 -10.768 1.00 35.41 H new ATOM 0 HG3 LYS A 9 -2.859 3.772 -12.066 1.00 35.41 H new ATOM 0 HD2 LYS A 9 -4.957 2.909 -12.130 1.00 1.32 H new ATOM 0 HD3 LYS A 9 -5.043 2.752 -10.387 1.00 1.32 H new ATOM 0 HE2 LYS A 9 -5.115 5.562 -11.257 1.00 73.02 H new ATOM 0 HE3 LYS A 9 -6.418 4.618 -11.953 1.00 73.02 H new ATOM 0 HZ1 LYS A 9 -7.057 5.565 -9.832 1.00 55.53 H new ATOM 0 HZ2 LYS A 9 -7.029 3.870 -9.725 1.00 55.53 H new ATOM 0 HZ3 LYS A 9 -5.766 4.785 -9.051 1.00 55.53 H new ATOM 138 N LYS A 10 -1.686 0.924 -12.309 1.00 1.22 N ATOM 139 CA LYS A 10 -1.546 0.569 -13.716 1.00 20.30 C ATOM 140 C LYS A 10 -2.208 -0.774 -14.006 1.00 72.43 C ATOM 141 O LYS A 10 -3.018 -0.891 -14.926 1.00 73.33 O ATOM 142 CB LYS A 10 -0.067 0.515 -14.105 1.00 21.30 C ATOM 143 CG LYS A 10 0.164 0.301 -15.591 1.00 12.20 C ATOM 144 CD LYS A 10 -0.013 -1.157 -15.979 1.00 21.32 C ATOM 145 CE LYS A 10 0.729 -1.486 -17.265 1.00 53.35 C ATOM 146 NZ LYS A 10 -0.207 -1.738 -18.396 1.00 60.21 N ATOM 0 H LYS A 10 -0.802 1.023 -11.810 1.00 1.22 H new ATOM 0 HA LYS A 10 -2.044 1.336 -14.310 1.00 20.30 H new ATOM 0 HB2 LYS A 10 0.414 1.445 -13.801 1.00 21.30 H new ATOM 0 HB3 LYS A 10 0.417 -0.290 -13.551 1.00 21.30 H new ATOM 0 HG2 LYS A 10 -0.532 0.917 -16.161 1.00 12.20 H new ATOM 0 HG3 LYS A 10 1.169 0.629 -15.855 1.00 12.20 H new ATOM 0 HD2 LYS A 10 0.351 -1.795 -15.174 1.00 21.32 H new ATOM 0 HD3 LYS A 10 -1.074 -1.375 -16.104 1.00 21.32 H new ATOM 0 HE2 LYS A 10 1.395 -0.662 -17.521 1.00 53.35 H new ATOM 0 HE3 LYS A 10 1.355 -2.365 -17.109 1.00 53.35 H new ATOM 0 HZ1 LYS A 10 0.337 -1.959 -19.254 1.00 60.21 H new ATOM 0 HZ2 LYS A 10 -0.826 -2.541 -18.162 1.00 60.21 H new ATOM 0 HZ3 LYS A 10 -0.787 -0.891 -18.562 1.00 60.21 H new ATOM 160 N ILE A 11 -1.859 -1.784 -13.216 1.00 15.11 N ATOM 161 CA ILE A 11 -2.423 -3.117 -13.387 1.00 64.44 C ATOM 162 C ILE A 11 -3.947 -3.079 -13.357 1.00 43.43 C ATOM 163 O ILE A 11 -4.613 -3.890 -14.001 1.00 5.01 O ATOM 164 CB ILE A 11 -1.923 -4.084 -12.297 1.00 52.22 C ATOM 165 CG1 ILE A 11 -2.437 -3.647 -10.924 1.00 30.23 C ATOM 166 CG2 ILE A 11 -0.403 -4.150 -12.304 1.00 13.23 C ATOM 167 CD1 ILE A 11 -3.603 -4.472 -10.425 1.00 12.52 C ATOM 0 H ILE A 11 -1.188 -1.704 -12.451 1.00 15.11 H new ATOM 0 HA ILE A 11 -2.091 -3.477 -14.361 1.00 64.44 H new ATOM 0 HB ILE A 11 -2.311 -5.080 -12.509 1.00 52.22 H new ATOM 0 HG12 ILE A 11 -1.622 -3.711 -10.203 1.00 30.23 H new ATOM 0 HG13 ILE A 11 -2.738 -2.600 -10.974 1.00 30.23 H new ATOM 0 HG21 ILE A 11 -0.065 -4.837 -11.528 1.00 13.23 H new ATOM 0 HG22 ILE A 11 -0.059 -4.502 -13.276 1.00 13.23 H new ATOM 0 HG23 ILE A 11 0.005 -3.158 -12.112 1.00 13.23 H new ATOM 0 HD11 ILE A 11 -3.915 -4.106 -9.447 1.00 12.52 H new ATOM 0 HD12 ILE A 11 -4.434 -4.389 -11.126 1.00 12.52 H new ATOM 0 HD13 ILE A 11 -3.301 -5.516 -10.343 1.00 12.52 H new ATOM 179 N LYS A 12 -4.494 -2.129 -12.607 1.00 11.33 N ATOM 180 CA LYS A 12 -5.940 -1.980 -12.494 1.00 72.20 C ATOM 181 C LYS A 12 -6.467 -0.989 -13.526 1.00 54.42 C ATOM 182 O LYS A 12 -7.673 -0.897 -13.753 1.00 70.12 O ATOM 183 CB LYS A 12 -6.318 -1.516 -11.086 1.00 4.44 C ATOM 184 CG LYS A 12 -7.784 -1.722 -10.750 1.00 14.03 C ATOM 185 CD LYS A 12 -8.605 -0.479 -11.049 1.00 13.21 C ATOM 186 CE LYS A 12 -9.022 0.234 -9.772 1.00 14.42 C ATOM 187 NZ LYS A 12 -8.093 1.346 -9.428 1.00 64.32 N ATOM 0 H LYS A 12 -3.957 -1.450 -12.068 1.00 11.33 H new ATOM 0 HA LYS A 12 -6.396 -2.952 -12.684 1.00 72.20 H new ATOM 0 HB2 LYS A 12 -5.709 -2.054 -10.360 1.00 4.44 H new ATOM 0 HB3 LYS A 12 -6.076 -0.458 -10.984 1.00 4.44 H new ATOM 0 HG2 LYS A 12 -8.175 -2.563 -11.322 1.00 14.03 H new ATOM 0 HG3 LYS A 12 -7.884 -1.980 -9.696 1.00 14.03 H new ATOM 0 HD2 LYS A 12 -8.024 0.200 -11.673 1.00 13.21 H new ATOM 0 HD3 LYS A 12 -9.492 -0.756 -11.619 1.00 13.21 H new ATOM 0 HE2 LYS A 12 -10.032 0.628 -9.889 1.00 14.42 H new ATOM 0 HE3 LYS A 12 -9.052 -0.481 -8.950 1.00 14.42 H new ATOM 0 HZ1 LYS A 12 -8.412 1.806 -8.552 1.00 64.32 H new ATOM 0 HZ2 LYS A 12 -7.134 0.967 -9.291 1.00 64.32 H new ATOM 0 HZ3 LYS A 12 -8.083 2.042 -10.201 1.00 64.32 H new ATOM 201 N ASN A 13 -5.556 -0.249 -14.149 1.00 64.14 N ATOM 202 CA ASN A 13 -5.930 0.735 -15.158 1.00 45.25 C ATOM 203 C ASN A 13 -6.814 0.106 -16.231 1.00 24.11 C ATOM 204 O ASN A 13 -7.586 0.796 -16.898 1.00 31.32 O ATOM 205 CB ASN A 13 -4.679 1.337 -15.802 1.00 4.34 C ATOM 206 CG ASN A 13 -5.007 2.465 -16.761 1.00 75.31 C ATOM 207 OD1 ASN A 13 -4.935 3.640 -16.403 1.00 42.42 O ATOM 208 ND2 ASN A 13 -5.372 2.110 -17.988 1.00 1.02 N ATOM 0 H ASN A 13 -4.553 -0.312 -13.973 1.00 64.14 H new ATOM 0 HA ASN A 13 -6.494 1.527 -14.665 1.00 45.25 H new ATOM 0 HB2 ASN A 13 -4.015 1.709 -15.021 1.00 4.34 H new ATOM 0 HB3 ASN A 13 -4.137 0.556 -16.336 1.00 4.34 H new ATOM 0 HD21 ASN A 13 -5.606 2.825 -18.677 1.00 1.02 H new ATOM 0 HD22 ASN A 13 -5.418 1.123 -18.241 1.00 1.02 H new ATOM 215 N LEU A 14 -6.695 -1.207 -16.391 1.00 74.53 N ATOM 216 CA LEU A 14 -7.484 -1.931 -17.382 1.00 72.33 C ATOM 217 C LEU A 14 -8.972 -1.855 -17.055 1.00 71.12 C ATOM 218 O LEU A 14 -9.810 -1.733 -17.950 1.00 30.41 O ATOM 219 CB LEU A 14 -7.039 -3.393 -17.448 1.00 72.33 C ATOM 220 CG LEU A 14 -7.759 -4.268 -18.475 1.00 70.31 C ATOM 221 CD1 LEU A 14 -7.876 -3.542 -19.806 1.00 74.43 C ATOM 222 CD2 LEU A 14 -7.031 -5.593 -18.650 1.00 74.34 C ATOM 0 H LEU A 14 -6.060 -1.792 -15.848 1.00 74.53 H new ATOM 0 HA LEU A 14 -7.320 -1.463 -18.353 1.00 72.33 H new ATOM 0 HB2 LEU A 14 -5.971 -3.417 -17.665 1.00 72.33 H new ATOM 0 HB3 LEU A 14 -7.175 -3.838 -16.462 1.00 72.33 H new ATOM 0 HG LEU A 14 -8.764 -4.474 -18.108 1.00 70.31 H new ATOM 0 HD11 LEU A 14 -8.391 -4.180 -20.524 1.00 74.43 H new ATOM 0 HD12 LEU A 14 -8.441 -2.620 -19.669 1.00 74.43 H new ATOM 0 HD13 LEU A 14 -6.880 -3.305 -20.180 1.00 74.43 H new ATOM 0 HD21 LEU A 14 -7.557 -6.203 -19.384 1.00 74.34 H new ATOM 0 HD22 LEU A 14 -6.014 -5.407 -18.995 1.00 74.34 H new ATOM 0 HD23 LEU A 14 -7.000 -6.120 -17.696 1.00 74.34 H new ATOM 234 N LEU A 15 -9.294 -1.925 -15.768 1.00 61.33 N ATOM 235 CA LEU A 15 -10.681 -1.862 -15.322 1.00 13.10 C ATOM 236 C LEU A 15 -11.306 -0.516 -15.676 1.00 32.22 C ATOM 237 O LEU A 15 -12.385 -0.458 -16.267 1.00 21.00 O ATOM 238 CB LEU A 15 -10.763 -2.094 -13.812 1.00 51.22 C ATOM 239 CG LEU A 15 -12.132 -2.504 -13.269 1.00 75.03 C ATOM 240 CD1 LEU A 15 -12.615 -3.778 -13.946 1.00 53.50 C ATOM 241 CD2 LEU A 15 -12.074 -2.689 -11.760 1.00 53.00 C ATOM 0 H LEU A 15 -8.613 -2.025 -15.015 1.00 61.33 H new ATOM 0 HA LEU A 15 -11.238 -2.646 -15.835 1.00 13.10 H new ATOM 0 HB2 LEU A 15 -10.042 -2.866 -13.544 1.00 51.22 H new ATOM 0 HB3 LEU A 15 -10.453 -1.179 -13.307 1.00 51.22 H new ATOM 0 HG LEU A 15 -12.842 -1.707 -13.490 1.00 75.03 H new ATOM 0 HD11 LEU A 15 -13.591 -4.055 -13.547 1.00 53.50 H new ATOM 0 HD12 LEU A 15 -12.696 -3.611 -15.020 1.00 53.50 H new ATOM 0 HD13 LEU A 15 -11.904 -4.582 -13.757 1.00 53.50 H new ATOM 0 HD21 LEU A 15 -13.057 -2.981 -11.391 1.00 53.00 H new ATOM 0 HD22 LEU A 15 -11.350 -3.466 -11.516 1.00 53.00 H new ATOM 0 HD23 LEU A 15 -11.773 -1.753 -11.290 1.00 53.00 H new ATOM 253 N ILE A 16 -10.621 0.562 -15.312 1.00 42.53 N ATOM 254 CA ILE A 16 -11.107 1.907 -15.595 1.00 13.25 C ATOM 255 C ILE A 16 -11.105 2.189 -17.093 1.00 52.31 C ATOM 256 O ILE A 16 -11.808 3.081 -17.568 1.00 44.52 O ATOM 257 CB ILE A 16 -10.257 2.975 -14.881 1.00 62.23 C ATOM 258 CG1 ILE A 16 -8.819 2.945 -15.403 1.00 41.14 C ATOM 259 CG2 ILE A 16 -10.284 2.755 -13.376 1.00 52.21 C ATOM 260 CD1 ILE A 16 -7.961 4.073 -14.875 1.00 24.13 C ATOM 0 H ILE A 16 -9.728 0.531 -14.820 1.00 42.53 H new ATOM 0 HA ILE A 16 -12.129 1.958 -15.220 1.00 13.25 H new ATOM 0 HB ILE A 16 -10.681 3.957 -15.092 1.00 62.23 H new ATOM 0 HG12 ILE A 16 -8.362 1.994 -15.131 1.00 41.14 H new ATOM 0 HG13 ILE A 16 -8.835 2.991 -16.492 1.00 41.14 H new ATOM 0 HG21 ILE A 16 -9.679 3.518 -12.886 1.00 52.21 H new ATOM 0 HG22 ILE A 16 -11.311 2.821 -13.017 1.00 52.21 H new ATOM 0 HG23 ILE A 16 -9.881 1.769 -13.145 1.00 52.21 H new ATOM 0 HD11 ILE A 16 -6.955 3.988 -15.287 1.00 24.13 H new ATOM 0 HD12 ILE A 16 -8.395 5.029 -15.170 1.00 24.13 H new ATOM 0 HD13 ILE A 16 -7.914 4.016 -13.788 1.00 24.13 H new ATOM 272 N SER A 17 -10.312 1.421 -17.833 1.00 42.41 N ATOM 273 CA SER A 17 -10.216 1.590 -19.278 1.00 75.45 C ATOM 274 C SER A 17 -11.306 0.794 -19.991 1.00 51.30 C ATOM 275 O SER A 17 -11.853 1.236 -21.000 1.00 54.04 O ATOM 276 CB SER A 17 -8.839 1.147 -19.775 1.00 23.11 C ATOM 277 OG SER A 17 -7.912 2.218 -19.730 1.00 51.13 O ATOM 0 H SER A 17 -9.727 0.676 -17.456 1.00 42.41 H new ATOM 0 HA SER A 17 -10.353 2.647 -19.505 1.00 75.45 H new ATOM 0 HB2 SER A 17 -8.476 0.322 -19.162 1.00 23.11 H new ATOM 0 HB3 SER A 17 -8.920 0.775 -20.796 1.00 23.11 H new ATOM 0 HG SER A 17 -7.039 1.909 -20.051 1.00 51.13 H new ATOM 283 N GLY A 18 -11.616 -0.383 -19.457 1.00 22.41 N ATOM 284 CA GLY A 18 -12.638 -1.223 -20.054 1.00 12.22 C ATOM 285 C GLY A 18 -14.015 -0.959 -19.476 1.00 64.51 C ATOM 286 O GLY A 18 -15.010 -1.512 -19.946 1.00 62.44 O ATOM 0 H GLY A 18 -11.178 -0.770 -18.621 1.00 22.41 H new ATOM 0 HA2 GLY A 18 -12.660 -1.053 -21.130 1.00 12.22 H new ATOM 0 HA3 GLY A 18 -12.378 -2.270 -19.902 1.00 12.22 H new ATOM 290 N LEU A 19 -14.073 -0.114 -18.453 1.00 31.52 N ATOM 291 CA LEU A 19 -15.338 0.220 -17.808 1.00 53.22 C ATOM 292 C LEU A 19 -15.789 1.627 -18.190 1.00 62.52 C ATOM 293 O LEU A 19 -16.982 1.931 -18.187 1.00 21.34 O ATOM 294 CB LEU A 19 -15.204 0.111 -16.288 1.00 62.34 C ATOM 295 CG LEU A 19 -16.420 0.551 -15.473 1.00 73.14 C ATOM 296 CD1 LEU A 19 -17.460 -0.558 -15.425 1.00 22.05 C ATOM 297 CD2 LEU A 19 -16.002 0.955 -14.067 1.00 73.01 C ATOM 0 H LEU A 19 -13.259 0.352 -18.052 1.00 31.52 H new ATOM 0 HA LEU A 19 -16.091 -0.490 -18.152 1.00 53.22 H new ATOM 0 HB2 LEU A 19 -14.979 -0.926 -16.037 1.00 62.34 H new ATOM 0 HB3 LEU A 19 -14.347 0.708 -15.975 1.00 62.34 H new ATOM 0 HG LEU A 19 -16.866 1.418 -15.960 1.00 73.14 H new ATOM 0 HD11 LEU A 19 -18.318 -0.227 -14.841 1.00 22.05 H new ATOM 0 HD12 LEU A 19 -17.782 -0.799 -16.438 1.00 22.05 H new ATOM 0 HD13 LEU A 19 -17.026 -1.444 -14.962 1.00 22.05 H new ATOM 0 HD21 LEU A 19 -16.880 1.265 -13.501 1.00 73.01 H new ATOM 0 HD22 LEU A 19 -15.531 0.107 -13.570 1.00 73.01 H new ATOM 0 HD23 LEU A 19 -15.295 1.782 -14.121 1.00 73.01 H new ATOM 309 N LYS A 20 -14.827 2.481 -18.522 1.00 24.32 N ATOM 310 CA LYS A 20 -15.123 3.855 -18.910 1.00 61.53 C ATOM 311 C LYS A 20 -15.443 3.942 -20.399 1.00 65.02 C ATOM 312 O LYS A 20 -16.240 4.777 -20.825 1.00 21.52 O ATOM 313 CB LYS A 20 -13.940 4.767 -18.577 1.00 72.23 C ATOM 314 CG LYS A 20 -14.112 6.192 -19.074 1.00 73.34 C ATOM 315 CD LYS A 20 -13.062 6.551 -20.113 1.00 35.25 C ATOM 316 CE LYS A 20 -11.926 7.355 -19.501 1.00 23.14 C ATOM 317 NZ LYS A 20 -10.658 7.195 -20.266 1.00 55.43 N ATOM 0 H LYS A 20 -13.835 2.246 -18.530 1.00 24.32 H new ATOM 0 HA LYS A 20 -15.997 4.185 -18.348 1.00 61.53 H new ATOM 0 HB2 LYS A 20 -13.797 4.783 -17.497 1.00 72.23 H new ATOM 0 HB3 LYS A 20 -13.034 4.346 -19.012 1.00 72.23 H new ATOM 0 HG2 LYS A 20 -15.106 6.311 -19.504 1.00 73.34 H new ATOM 0 HG3 LYS A 20 -14.044 6.882 -18.233 1.00 73.34 H new ATOM 0 HD2 LYS A 20 -12.665 5.640 -20.560 1.00 35.25 H new ATOM 0 HD3 LYS A 20 -13.524 7.125 -20.916 1.00 35.25 H new ATOM 0 HE2 LYS A 20 -12.202 8.409 -19.472 1.00 23.14 H new ATOM 0 HE3 LYS A 20 -11.771 7.037 -18.470 1.00 23.14 H new ATOM 0 HZ1 LYS A 20 -9.908 7.759 -19.817 1.00 55.43 H new ATOM 0 HZ2 LYS A 20 -10.381 6.193 -20.273 1.00 55.43 H new ATOM 0 HZ3 LYS A 20 -10.799 7.522 -21.243 1.00 55.43 H new ATOM 331 N GLY A 21 -14.815 3.073 -21.187 1.00 15.32 N ATOM 332 CA GLY A 21 -15.048 3.069 -22.619 1.00 63.23 C ATOM 333 C GLY A 21 -16.174 2.138 -23.021 1.00 73.31 C ATOM 334 O GLY A 21 -16.645 1.337 -22.213 1.00 0.30 O ATOM 0 H GLY A 21 -14.150 2.373 -20.859 1.00 15.32 H new ATOM 0 HA2 GLY A 21 -15.283 4.081 -22.949 1.00 63.23 H new ATOM 0 HA3 GLY A 21 -14.134 2.771 -23.132 1.00 63.23 H new TER 338 GLY A 21