USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=4 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 Single : A 4 SER OG : rot -68:sc= 0.747 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+ -156:sc= -0.0423 (180deg=-0.252) USER MOD Single : A 12 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0145) USER MOD Single : A 13 ASN : amide:sc= 0 K(o=0,f=-0.98) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 8 N ILE A 2 2.705 1.982 -0.954 1.00 73.53 N ATOM 9 CA ILE A 2 2.977 3.390 -1.213 1.00 12.03 C ATOM 10 C ILE A 2 3.722 3.573 -2.530 1.00 52.25 C ATOM 11 O ILE A 2 3.137 3.976 -3.536 1.00 73.11 O ATOM 12 CB ILE A 2 3.803 4.021 -0.077 1.00 0.44 C ATOM 13 CG1 ILE A 2 4.725 2.976 0.554 1.00 2.24 C ATOM 14 CG2 ILE A 2 2.884 4.627 0.973 1.00 13.42 C ATOM 15 CD1 ILE A 2 6.129 3.481 0.805 1.00 51.41 C ATOM 0 HA ILE A 2 2.011 3.892 -1.272 1.00 12.03 H new ATOM 0 HB ILE A 2 4.419 4.817 -0.495 1.00 0.44 H new ATOM 0 HG12 ILE A 2 4.293 2.645 1.498 1.00 2.24 H new ATOM 0 HG13 ILE A 2 4.772 2.104 -0.098 1.00 2.24 H new ATOM 0 HG21 ILE A 2 3.483 5.069 1.769 1.00 13.42 H new ATOM 0 HG22 ILE A 2 2.265 5.398 0.514 1.00 13.42 H new ATOM 0 HG23 ILE A 2 2.244 3.849 1.389 1.00 13.42 H new ATOM 0 HD11 ILE A 2 6.726 2.687 1.253 1.00 51.41 H new ATOM 0 HD12 ILE A 2 6.580 3.786 -0.139 1.00 51.41 H new ATOM 0 HD13 ILE A 2 6.093 4.335 1.482 1.00 51.41 H new ATOM 27 N PHE A 3 5.016 3.273 -2.519 1.00 4.34 N ATOM 28 CA PHE A 3 5.842 3.404 -3.713 1.00 64.12 C ATOM 29 C PHE A 3 5.314 2.520 -4.839 1.00 52.12 C ATOM 30 O PHE A 3 5.684 2.688 -6.001 1.00 5.31 O ATOM 31 CB PHE A 3 7.294 3.035 -3.398 1.00 74.24 C ATOM 32 CG PHE A 3 7.432 1.758 -2.619 1.00 40.23 C ATOM 33 CD1 PHE A 3 7.057 0.547 -3.177 1.00 63.53 C ATOM 34 CD2 PHE A 3 7.937 1.770 -1.329 1.00 63.33 C ATOM 35 CE1 PHE A 3 7.183 -0.629 -2.462 1.00 71.42 C ATOM 36 CE2 PHE A 3 8.066 0.597 -0.609 1.00 73.34 C ATOM 37 CZ PHE A 3 7.689 -0.605 -1.177 1.00 51.52 C ATOM 0 H PHE A 3 5.516 2.937 -1.696 1.00 4.34 H new ATOM 0 HA PHE A 3 5.801 4.443 -4.040 1.00 64.12 H new ATOM 0 HB2 PHE A 3 7.848 2.943 -4.332 1.00 74.24 H new ATOM 0 HB3 PHE A 3 7.753 3.847 -2.834 1.00 74.24 H new ATOM 0 HD1 PHE A 3 6.662 0.521 -4.182 1.00 63.53 H new ATOM 0 HD2 PHE A 3 8.233 2.707 -0.881 1.00 63.33 H new ATOM 0 HE1 PHE A 3 6.886 -1.567 -2.908 1.00 71.42 H new ATOM 0 HE2 PHE A 3 8.461 0.620 0.396 1.00 73.34 H new ATOM 0 HZ PHE A 3 7.790 -1.523 -0.618 1.00 51.52 H new ATOM 47 N SER A 4 4.446 1.578 -4.486 1.00 31.52 N ATOM 48 CA SER A 4 3.869 0.664 -5.465 1.00 20.32 C ATOM 49 C SER A 4 2.529 1.187 -5.973 1.00 31.03 C ATOM 50 O SER A 4 1.862 0.541 -6.781 1.00 63.53 O ATOM 51 CB SER A 4 3.687 -0.726 -4.852 1.00 24.14 C ATOM 52 OG SER A 4 3.963 -0.710 -3.462 1.00 23.33 O ATOM 0 H SER A 4 4.127 1.427 -3.529 1.00 31.52 H new ATOM 0 HA SER A 4 4.556 0.594 -6.309 1.00 20.32 H new ATOM 0 HB2 SER A 4 2.666 -1.070 -5.019 1.00 24.14 H new ATOM 0 HB3 SER A 4 4.348 -1.436 -5.349 1.00 24.14 H new ATOM 0 HG SER A 4 4.918 -0.544 -3.320 1.00 23.33 H new ATOM 58 N LYS A 5 2.140 2.363 -5.492 1.00 53.03 N ATOM 59 CA LYS A 5 0.880 2.976 -5.897 1.00 3.43 C ATOM 60 C LYS A 5 0.723 2.948 -7.414 1.00 25.43 C ATOM 61 O LYS A 5 -0.334 2.588 -7.932 1.00 34.41 O ATOM 62 CB LYS A 5 0.807 4.420 -5.393 1.00 64.31 C ATOM 63 CG LYS A 5 2.014 5.259 -5.776 1.00 10.21 C ATOM 64 CD LYS A 5 1.773 6.026 -7.065 1.00 42.32 C ATOM 65 CE LYS A 5 2.045 7.512 -6.889 1.00 3.43 C ATOM 66 NZ LYS A 5 3.416 7.882 -7.337 1.00 41.44 N ATOM 0 H LYS A 5 2.679 2.911 -4.821 1.00 53.03 H new ATOM 0 HA LYS A 5 0.067 2.401 -5.455 1.00 3.43 H new ATOM 0 HB2 LYS A 5 -0.093 4.890 -5.791 1.00 64.31 H new ATOM 0 HB3 LYS A 5 0.710 4.413 -4.307 1.00 64.31 H new ATOM 0 HG2 LYS A 5 2.242 5.959 -4.972 1.00 10.21 H new ATOM 0 HG3 LYS A 5 2.885 4.614 -5.893 1.00 10.21 H new ATOM 0 HD2 LYS A 5 2.414 5.628 -7.851 1.00 42.32 H new ATOM 0 HD3 LYS A 5 0.743 5.880 -7.389 1.00 42.32 H new ATOM 0 HE2 LYS A 5 1.311 8.085 -7.455 1.00 3.43 H new ATOM 0 HE3 LYS A 5 1.920 7.782 -5.840 1.00 3.43 H new ATOM 0 HZ1 LYS A 5 3.562 8.903 -7.201 1.00 41.44 H new ATOM 0 HZ2 LYS A 5 4.118 7.354 -6.779 1.00 41.44 H new ATOM 0 HZ3 LYS A 5 3.527 7.648 -8.344 1.00 41.44 H new ATOM 80 N LEU A 6 1.782 3.327 -8.121 1.00 2.35 N ATOM 81 CA LEU A 6 1.763 3.343 -9.579 1.00 54.41 C ATOM 82 C LEU A 6 1.758 1.925 -10.139 1.00 75.33 C ATOM 83 O LEU A 6 1.243 1.679 -11.230 1.00 0.31 O ATOM 84 CB LEU A 6 2.971 4.112 -10.117 1.00 20.14 C ATOM 85 CG LEU A 6 4.290 3.340 -10.165 1.00 1.15 C ATOM 86 CD1 LEU A 6 5.320 4.094 -10.991 1.00 41.21 C ATOM 87 CD2 LEU A 6 4.813 3.089 -8.758 1.00 12.35 C ATOM 0 H LEU A 6 2.665 3.627 -7.708 1.00 2.35 H new ATOM 0 HA LEU A 6 0.850 3.844 -9.900 1.00 54.41 H new ATOM 0 HB2 LEU A 6 2.738 4.457 -11.124 1.00 20.14 H new ATOM 0 HB3 LEU A 6 3.115 5.000 -9.502 1.00 20.14 H new ATOM 0 HG LEU A 6 4.107 2.376 -10.641 1.00 1.15 H new ATOM 0 HD11 LEU A 6 6.252 3.529 -11.014 1.00 41.21 H new ATOM 0 HD12 LEU A 6 4.948 4.222 -12.008 1.00 41.21 H new ATOM 0 HD13 LEU A 6 5.499 5.072 -10.545 1.00 41.21 H new ATOM 0 HD21 LEU A 6 5.752 2.538 -8.812 1.00 12.35 H new ATOM 0 HD22 LEU A 6 4.979 4.042 -8.256 1.00 12.35 H new ATOM 0 HD23 LEU A 6 4.083 2.506 -8.197 1.00 12.35 H new ATOM 99 N ALA A 7 2.332 0.994 -9.384 1.00 60.04 N ATOM 100 CA ALA A 7 2.390 -0.401 -9.803 1.00 50.15 C ATOM 101 C ALA A 7 1.027 -1.071 -9.671 1.00 54.01 C ATOM 102 O ALA A 7 0.621 -1.851 -10.532 1.00 10.41 O ATOM 103 CB ALA A 7 3.432 -1.154 -8.989 1.00 54.21 C ATOM 0 H ALA A 7 2.764 1.181 -8.479 1.00 60.04 H new ATOM 0 HA ALA A 7 2.678 -0.427 -10.854 1.00 50.15 H new ATOM 0 HB1 ALA A 7 3.464 -2.194 -9.313 1.00 54.21 H new ATOM 0 HB2 ALA A 7 4.410 -0.697 -9.138 1.00 54.21 H new ATOM 0 HB3 ALA A 7 3.169 -1.111 -7.932 1.00 54.21 H new ATOM 109 N GLY A 8 0.323 -0.762 -8.586 1.00 22.12 N ATOM 110 CA GLY A 8 -0.987 -1.344 -8.360 1.00 60.14 C ATOM 111 C GLY A 8 -2.082 -0.618 -9.117 1.00 63.42 C ATOM 112 O GLY A 8 -3.170 -1.158 -9.319 1.00 41.35 O ATOM 0 H GLY A 8 0.637 -0.119 -7.859 1.00 22.12 H new ATOM 0 HA2 GLY A 8 -0.973 -2.391 -8.662 1.00 60.14 H new ATOM 0 HA3 GLY A 8 -1.211 -1.323 -7.294 1.00 60.14 H new ATOM 116 N LYS A 9 -1.795 0.610 -9.536 1.00 32.32 N ATOM 117 CA LYS A 9 -2.763 1.412 -10.274 1.00 51.13 C ATOM 118 C LYS A 9 -2.780 1.023 -11.749 1.00 34.30 C ATOM 119 O LYS A 9 -3.843 0.909 -12.360 1.00 15.15 O ATOM 120 CB LYS A 9 -2.436 2.900 -10.133 1.00 15.43 C ATOM 121 CG LYS A 9 -3.175 3.782 -11.124 1.00 53.33 C ATOM 122 CD LYS A 9 -4.646 3.410 -11.214 1.00 2.44 C ATOM 123 CE LYS A 9 -5.537 4.642 -11.160 1.00 5.24 C ATOM 124 NZ LYS A 9 -5.683 5.280 -12.497 1.00 70.23 N ATOM 0 H LYS A 9 -0.899 1.071 -9.377 1.00 32.32 H new ATOM 0 HA LYS A 9 -3.751 1.221 -9.854 1.00 51.13 H new ATOM 0 HB2 LYS A 9 -2.679 3.222 -9.121 1.00 15.43 H new ATOM 0 HB3 LYS A 9 -1.363 3.041 -10.263 1.00 15.43 H new ATOM 0 HG2 LYS A 9 -3.081 4.826 -10.824 1.00 53.33 H new ATOM 0 HG3 LYS A 9 -2.715 3.690 -12.108 1.00 53.33 H new ATOM 0 HD2 LYS A 9 -4.829 2.868 -12.142 1.00 2.44 H new ATOM 0 HD3 LYS A 9 -4.903 2.738 -10.396 1.00 2.44 H new ATOM 0 HE2 LYS A 9 -6.520 4.363 -10.782 1.00 5.24 H new ATOM 0 HE3 LYS A 9 -5.118 5.363 -10.458 1.00 5.24 H new ATOM 0 HZ1 LYS A 9 -6.297 6.116 -12.418 1.00 70.23 H new ATOM 0 HZ2 LYS A 9 -4.748 5.570 -12.847 1.00 70.23 H new ATOM 0 HZ3 LYS A 9 -6.106 4.601 -13.161 1.00 70.23 H new ATOM 138 N LYS A 10 -1.596 0.818 -12.316 1.00 33.30 N ATOM 139 CA LYS A 10 -1.475 0.438 -13.718 1.00 65.04 C ATOM 140 C LYS A 10 -2.163 -0.897 -13.982 1.00 70.34 C ATOM 141 O LYS A 10 -2.969 -1.019 -14.906 1.00 3.23 O ATOM 142 CB LYS A 10 0.000 0.351 -14.118 1.00 41.34 C ATOM 143 CG LYS A 10 0.241 -0.456 -15.382 1.00 61.11 C ATOM 144 CD LYS A 10 -0.606 0.050 -16.538 1.00 0.35 C ATOM 145 CE LYS A 10 0.242 0.332 -17.769 1.00 12.15 C ATOM 146 NZ LYS A 10 1.224 1.425 -17.527 1.00 52.23 N ATOM 0 H LYS A 10 -0.706 0.909 -11.826 1.00 33.30 H new ATOM 0 HA LYS A 10 -1.965 1.204 -14.319 1.00 65.04 H new ATOM 0 HB2 LYS A 10 0.389 1.359 -14.261 1.00 41.34 H new ATOM 0 HB3 LYS A 10 0.564 -0.095 -13.299 1.00 41.34 H new ATOM 0 HG2 LYS A 10 1.296 -0.404 -15.652 1.00 61.11 H new ATOM 0 HG3 LYS A 10 0.012 -1.505 -15.194 1.00 61.11 H new ATOM 0 HD2 LYS A 10 -1.369 -0.689 -16.782 1.00 0.35 H new ATOM 0 HD3 LYS A 10 -1.127 0.959 -16.238 1.00 0.35 H new ATOM 0 HE2 LYS A 10 0.772 -0.575 -18.060 1.00 12.15 H new ATOM 0 HE3 LYS A 10 -0.406 0.604 -18.602 1.00 12.15 H new ATOM 0 HZ1 LYS A 10 1.486 1.863 -18.433 1.00 52.23 H new ATOM 0 HZ2 LYS A 10 0.799 2.142 -16.905 1.00 52.23 H new ATOM 0 HZ3 LYS A 10 2.074 1.034 -17.073 1.00 52.23 H new ATOM 160 N ILE A 11 -1.842 -1.895 -13.166 1.00 2.02 N ATOM 161 CA ILE A 11 -2.432 -3.220 -13.310 1.00 41.03 C ATOM 162 C ILE A 11 -3.955 -3.150 -13.279 1.00 1.13 C ATOM 163 O ILE A 11 -4.638 -3.954 -13.914 1.00 10.52 O ATOM 164 CB ILE A 11 -1.950 -4.175 -12.202 1.00 50.22 C ATOM 165 CG1 ILE A 11 -2.453 -3.702 -10.837 1.00 2.53 C ATOM 166 CG2 ILE A 11 -0.432 -4.271 -12.209 1.00 63.23 C ATOM 167 CD1 ILE A 11 -3.647 -4.479 -10.330 1.00 32.11 C ATOM 0 H ILE A 11 -1.176 -1.811 -12.398 1.00 2.02 H new ATOM 0 HA ILE A 11 -2.108 -3.606 -14.277 1.00 41.03 H new ATOM 0 HB ILE A 11 -2.358 -5.167 -12.395 1.00 50.22 H new ATOM 0 HG12 ILE A 11 -1.643 -3.783 -10.112 1.00 2.53 H new ATOM 0 HG13 ILE A 11 -2.718 -2.647 -10.902 1.00 2.53 H new ATOM 0 HG21 ILE A 11 -0.107 -4.949 -11.420 1.00 63.23 H new ATOM 0 HG22 ILE A 11 -0.096 -4.649 -13.174 1.00 63.23 H new ATOM 0 HG23 ILE A 11 -0.004 -3.283 -12.037 1.00 63.23 H new ATOM 0 HD11 ILE A 11 -3.949 -4.089 -9.358 1.00 32.11 H new ATOM 0 HD12 ILE A 11 -4.473 -4.377 -11.034 1.00 32.11 H new ATOM 0 HD13 ILE A 11 -3.381 -5.532 -10.232 1.00 32.11 H new ATOM 179 N LYS A 12 -4.482 -2.182 -12.536 1.00 62.13 N ATOM 180 CA LYS A 12 -5.924 -2.003 -12.423 1.00 74.22 C ATOM 181 C LYS A 12 -6.434 -1.017 -13.470 1.00 32.53 C ATOM 182 O LYS A 12 -7.637 -0.916 -13.706 1.00 12.53 O ATOM 183 CB LYS A 12 -6.289 -1.509 -11.021 1.00 75.35 C ATOM 184 CG LYS A 12 -7.756 -1.696 -10.674 1.00 31.35 C ATOM 185 CD LYS A 12 -8.570 -0.456 -11.003 1.00 22.10 C ATOM 186 CE LYS A 12 -8.998 0.280 -9.743 1.00 15.30 C ATOM 187 NZ LYS A 12 -10.138 -0.397 -9.065 1.00 74.23 N ATOM 0 H LYS A 12 -3.931 -1.509 -12.003 1.00 62.13 H new ATOM 0 HA LYS A 12 -6.399 -2.968 -12.597 1.00 74.22 H new ATOM 0 HB2 LYS A 12 -5.680 -2.039 -10.288 1.00 75.35 H new ATOM 0 HB3 LYS A 12 -6.037 -0.452 -10.940 1.00 75.35 H new ATOM 0 HG2 LYS A 12 -8.154 -2.550 -11.222 1.00 31.35 H new ATOM 0 HG3 LYS A 12 -7.853 -1.925 -9.613 1.00 31.35 H new ATOM 0 HD2 LYS A 12 -7.981 0.211 -11.633 1.00 22.10 H new ATOM 0 HD3 LYS A 12 -9.452 -0.740 -11.577 1.00 22.10 H new ATOM 0 HE2 LYS A 12 -8.154 0.345 -9.056 1.00 15.30 H new ATOM 0 HE3 LYS A 12 -9.282 1.301 -9.998 1.00 15.30 H new ATOM 0 HZ1 LYS A 12 -10.367 0.107 -8.184 1.00 74.23 H new ATOM 0 HZ2 LYS A 12 -10.968 -0.392 -9.692 1.00 74.23 H new ATOM 0 HZ3 LYS A 12 -9.877 -1.379 -8.844 1.00 74.23 H new ATOM 201 N ASN A 13 -5.510 -0.295 -14.095 1.00 14.21 N ATOM 202 CA ASN A 13 -5.867 0.682 -15.117 1.00 40.33 C ATOM 203 C ASN A 13 -6.768 0.056 -16.177 1.00 54.21 C ATOM 204 O ASN A 13 -7.539 0.751 -16.841 1.00 74.50 O ATOM 205 CB ASN A 13 -4.606 1.248 -15.774 1.00 20.13 C ATOM 206 CG ASN A 13 -4.917 2.349 -16.769 1.00 5.21 C ATOM 207 OD1 ASN A 13 -5.933 3.034 -16.657 1.00 34.05 O ATOM 208 ND2 ASN A 13 -4.039 2.524 -17.750 1.00 51.32 N ATOM 0 H ASN A 13 -4.509 -0.368 -13.912 1.00 14.21 H new ATOM 0 HA ASN A 13 -6.413 1.493 -14.634 1.00 40.33 H new ATOM 0 HB2 ASN A 13 -3.941 1.636 -15.003 1.00 20.13 H new ATOM 0 HB3 ASN A 13 -4.072 0.444 -16.281 1.00 20.13 H new ATOM 0 HD21 ASN A 13 -4.194 3.250 -18.450 1.00 51.32 H new ATOM 0 HD22 ASN A 13 -3.210 1.932 -17.804 1.00 51.32 H new ATOM 215 N LEU A 14 -6.667 -1.259 -16.330 1.00 63.41 N ATOM 216 CA LEU A 14 -7.473 -1.980 -17.309 1.00 31.53 C ATOM 217 C LEU A 14 -8.959 -1.865 -16.982 1.00 5.42 C ATOM 218 O LEU A 14 -9.791 -1.703 -17.875 1.00 51.31 O ATOM 219 CB LEU A 14 -7.062 -3.453 -17.352 1.00 31.33 C ATOM 220 CG LEU A 14 -7.808 -4.329 -18.359 1.00 33.33 C ATOM 221 CD1 LEU A 14 -7.908 -3.629 -19.705 1.00 4.10 C ATOM 222 CD2 LEU A 14 -7.119 -5.678 -18.507 1.00 3.35 C ATOM 0 H LEU A 14 -6.035 -1.848 -15.789 1.00 63.41 H new ATOM 0 HA LEU A 14 -7.299 -1.531 -18.287 1.00 31.53 H new ATOM 0 HB2 LEU A 14 -5.996 -3.506 -17.574 1.00 31.33 H new ATOM 0 HB3 LEU A 14 -7.202 -3.878 -16.358 1.00 31.33 H new ATOM 0 HG LEU A 14 -8.818 -4.499 -17.985 1.00 33.33 H new ATOM 0 HD11 LEU A 14 -8.442 -4.268 -20.409 1.00 4.10 H new ATOM 0 HD12 LEU A 14 -8.447 -2.689 -19.587 1.00 4.10 H new ATOM 0 HD13 LEU A 14 -6.907 -3.428 -20.086 1.00 4.10 H new ATOM 0 HD21 LEU A 14 -7.664 -6.288 -19.228 1.00 3.35 H new ATOM 0 HD22 LEU A 14 -6.098 -5.528 -18.857 1.00 3.35 H new ATOM 0 HD23 LEU A 14 -7.101 -6.185 -17.542 1.00 3.35 H new ATOM 234 N LEU A 15 -9.284 -1.946 -15.697 1.00 31.45 N ATOM 235 CA LEU A 15 -10.670 -1.848 -15.250 1.00 64.45 C ATOM 236 C LEU A 15 -11.258 -0.485 -15.598 1.00 13.10 C ATOM 237 O LEU A 15 -12.347 -0.395 -16.166 1.00 14.44 O ATOM 238 CB LEU A 15 -10.758 -2.086 -13.742 1.00 13.51 C ATOM 239 CG LEU A 15 -12.145 -2.430 -13.197 1.00 0.50 C ATOM 240 CD1 LEU A 15 -12.698 -3.666 -13.888 1.00 74.01 C ATOM 241 CD2 LEU A 15 -12.089 -2.638 -11.691 1.00 34.14 C ATOM 0 H LEU A 15 -8.607 -2.079 -14.946 1.00 31.45 H new ATOM 0 HA LEU A 15 -11.248 -2.615 -15.766 1.00 64.45 H new ATOM 0 HB2 LEU A 15 -10.076 -2.896 -13.482 1.00 13.51 H new ATOM 0 HB3 LEU A 15 -10.401 -1.192 -13.232 1.00 13.51 H new ATOM 0 HG LEU A 15 -12.814 -1.594 -13.403 1.00 0.50 H new ATOM 0 HD11 LEU A 15 -13.685 -3.896 -13.487 1.00 74.01 H new ATOM 0 HD12 LEU A 15 -12.775 -3.480 -14.959 1.00 74.01 H new ATOM 0 HD13 LEU A 15 -12.030 -4.510 -13.713 1.00 74.01 H new ATOM 0 HD21 LEU A 15 -13.085 -2.882 -11.320 1.00 34.14 H new ATOM 0 HD22 LEU A 15 -11.406 -3.456 -11.462 1.00 34.14 H new ATOM 0 HD23 LEU A 15 -11.736 -1.725 -11.211 1.00 34.14 H new ATOM 253 N ILE A 16 -10.531 0.573 -15.256 1.00 25.35 N ATOM 254 CA ILE A 16 -10.979 1.931 -15.534 1.00 55.15 C ATOM 255 C ILE A 16 -10.995 2.208 -17.034 1.00 3.01 C ATOM 256 O ILE A 16 -11.682 3.116 -17.501 1.00 12.11 O ATOM 257 CB ILE A 16 -10.083 2.974 -14.840 1.00 75.23 C ATOM 258 CG1 ILE A 16 -9.777 2.541 -13.405 1.00 71.42 C ATOM 259 CG2 ILE A 16 -10.752 4.340 -14.856 1.00 3.54 C ATOM 260 CD1 ILE A 16 -11.000 2.095 -12.635 1.00 20.35 C ATOM 0 H ILE A 16 -9.628 0.515 -14.785 1.00 25.35 H new ATOM 0 HA ILE A 16 -11.992 2.016 -15.140 1.00 55.15 H new ATOM 0 HB ILE A 16 -9.142 3.045 -15.386 1.00 75.23 H new ATOM 0 HG12 ILE A 16 -9.054 1.726 -13.426 1.00 71.42 H new ATOM 0 HG13 ILE A 16 -9.307 3.370 -12.876 1.00 71.42 H new ATOM 0 HG21 ILE A 16 -10.107 5.067 -14.362 1.00 3.54 H new ATOM 0 HG22 ILE A 16 -10.924 4.649 -15.887 1.00 3.54 H new ATOM 0 HG23 ILE A 16 -11.705 4.284 -14.330 1.00 3.54 H new ATOM 0 HD11 ILE A 16 -10.708 1.802 -11.626 1.00 20.35 H new ATOM 0 HD12 ILE A 16 -11.716 2.915 -12.582 1.00 20.35 H new ATOM 0 HD13 ILE A 16 -11.459 1.245 -13.141 1.00 20.35 H new ATOM 272 N SER A 17 -10.233 1.418 -17.784 1.00 32.21 N ATOM 273 CA SER A 17 -10.157 1.579 -19.231 1.00 72.22 C ATOM 274 C SER A 17 -11.279 0.810 -19.923 1.00 22.21 C ATOM 275 O SER A 17 -11.831 1.263 -20.924 1.00 73.45 O ATOM 276 CB SER A 17 -8.800 1.099 -19.748 1.00 61.35 C ATOM 277 OG SER A 17 -7.847 2.147 -19.730 1.00 11.50 O ATOM 0 H SER A 17 -9.660 0.660 -17.413 1.00 32.21 H new ATOM 0 HA SER A 17 -10.271 2.638 -19.460 1.00 72.22 H new ATOM 0 HB2 SER A 17 -8.446 0.271 -19.134 1.00 61.35 H new ATOM 0 HB3 SER A 17 -8.908 0.719 -20.764 1.00 61.35 H new ATOM 0 HG SER A 17 -6.988 1.814 -20.064 1.00 11.50 H new ATOM 283 N GLY A 18 -11.610 -0.358 -19.380 1.00 2.13 N ATOM 284 CA GLY A 18 -12.663 -1.172 -19.957 1.00 33.33 C ATOM 285 C GLY A 18 -14.022 -0.876 -19.353 1.00 42.43 C ATOM 286 O GLY A 18 -15.037 -1.413 -19.797 1.00 34.42 O ATOM 0 H GLY A 18 -11.167 -0.754 -18.551 1.00 2.13 H new ATOM 0 HA2 GLY A 18 -12.702 -1.001 -21.033 1.00 33.33 H new ATOM 0 HA3 GLY A 18 -12.425 -2.226 -19.810 1.00 33.33 H new ATOM 290 N LEU A 19 -14.042 -0.019 -18.338 1.00 51.02 N ATOM 291 CA LEU A 19 -15.287 0.348 -17.671 1.00 64.41 C ATOM 292 C LEU A 19 -15.942 1.541 -18.359 1.00 73.41 C ATOM 293 O LEU A 19 -17.168 1.634 -18.431 1.00 21.35 O ATOM 294 CB LEU A 19 -15.023 0.674 -16.200 1.00 43.22 C ATOM 295 CG LEU A 19 -16.215 1.212 -15.408 1.00 21.33 C ATOM 296 CD1 LEU A 19 -17.152 0.079 -15.020 1.00 35.21 C ATOM 297 CD2 LEU A 19 -15.739 1.960 -14.171 1.00 34.11 C ATOM 0 H LEU A 19 -13.211 0.435 -17.959 1.00 51.02 H new ATOM 0 HA LEU A 19 -15.968 -0.501 -17.732 1.00 64.41 H new ATOM 0 HB2 LEU A 19 -14.663 -0.229 -15.707 1.00 43.22 H new ATOM 0 HB3 LEU A 19 -14.218 1.407 -16.150 1.00 43.22 H new ATOM 0 HG LEU A 19 -16.763 1.909 -16.041 1.00 21.33 H new ATOM 0 HD11 LEU A 19 -17.995 0.480 -14.457 1.00 35.21 H new ATOM 0 HD12 LEU A 19 -17.519 -0.414 -15.920 1.00 35.21 H new ATOM 0 HD13 LEU A 19 -16.615 -0.643 -14.404 1.00 35.21 H new ATOM 0 HD21 LEU A 19 -16.601 2.336 -13.619 1.00 34.11 H new ATOM 0 HD22 LEU A 19 -15.167 1.284 -13.535 1.00 34.11 H new ATOM 0 HD23 LEU A 19 -15.108 2.796 -14.472 1.00 34.11 H new ATOM 309 N LYS A 20 -15.118 2.451 -18.866 1.00 60.14 N ATOM 310 CA LYS A 20 -15.616 3.637 -19.553 1.00 11.15 C ATOM 311 C LYS A 20 -15.558 3.455 -21.066 1.00 33.21 C ATOM 312 O LYS A 20 -16.265 4.134 -21.810 1.00 25.20 O ATOM 313 CB LYS A 20 -14.802 4.867 -19.145 1.00 24.11 C ATOM 314 CG LYS A 20 -13.327 4.763 -19.495 1.00 12.42 C ATOM 315 CD LYS A 20 -12.933 5.777 -20.556 1.00 75.23 C ATOM 316 CE LYS A 20 -13.004 7.199 -20.022 1.00 51.23 C ATOM 317 NZ LYS A 20 -11.806 7.546 -19.208 1.00 54.10 N ATOM 0 H LYS A 20 -14.101 2.390 -18.814 1.00 60.14 H new ATOM 0 HA LYS A 20 -16.656 3.784 -19.263 1.00 11.15 H new ATOM 0 HB2 LYS A 20 -15.221 5.748 -19.632 1.00 24.11 H new ATOM 0 HB3 LYS A 20 -14.902 5.019 -18.070 1.00 24.11 H new ATOM 0 HG2 LYS A 20 -12.727 4.921 -18.599 1.00 12.42 H new ATOM 0 HG3 LYS A 20 -13.107 3.757 -19.852 1.00 12.42 H new ATOM 0 HD2 LYS A 20 -11.921 5.568 -20.903 1.00 75.23 H new ATOM 0 HD3 LYS A 20 -13.592 5.678 -21.418 1.00 75.23 H new ATOM 0 HE2 LYS A 20 -13.091 7.896 -20.855 1.00 51.23 H new ATOM 0 HE3 LYS A 20 -13.902 7.315 -19.415 1.00 51.23 H new ATOM 0 HZ1 LYS A 20 -11.892 8.523 -18.862 1.00 54.10 H new ATOM 0 HZ2 LYS A 20 -11.737 6.897 -18.398 1.00 54.10 H new ATOM 0 HZ3 LYS A 20 -10.951 7.461 -19.794 1.00 54.10 H new ATOM 331 N GLY A 21 -14.713 2.532 -21.515 1.00 22.14 N ATOM 332 CA GLY A 21 -14.580 2.276 -22.937 1.00 11.30 C ATOM 333 C GLY A 21 -15.870 1.779 -23.559 1.00 65.44 C ATOM 334 O GLY A 21 -15.999 0.595 -23.871 1.00 74.05 O ATOM 0 H GLY A 21 -14.118 1.957 -20.919 1.00 22.14 H new ATOM 0 HA2 GLY A 21 -14.266 3.191 -23.440 1.00 11.30 H new ATOM 0 HA3 GLY A 21 -13.794 1.538 -23.098 1.00 11.30 H new