USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=4 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= -4.54! C(o=-4.6!,f=-5!) USER MOD Set 1.2: A 17 SER OG : rot -170:sc= -0.027 USER MOD Single : A 1 GLY N :NH3+ 171:sc= 0 (180deg=-0.0903) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.417) 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 1.964 -0.767 0.158 1.00 40.43 N ATOM 2 CA GLY A 1 2.241 -0.651 -1.262 1.00 72.42 C ATOM 3 C GLY A 1 2.386 0.790 -1.710 1.00 31.54 C ATOM 4 O GLY A 1 1.961 1.151 -2.807 1.00 43.15 O ATOM 0 H1 GLY A 1 1.724 -1.753 0.385 1.00 40.43 H new ATOM 0 H2 GLY A 1 2.804 -0.482 0.700 1.00 40.43 H new ATOM 0 H3 GLY A 1 1.165 -0.150 0.407 1.00 40.43 H new ATOM 0 HA2 GLY A 1 3.156 -1.195 -1.496 1.00 72.42 H new ATOM 0 HA3 GLY A 1 1.437 -1.124 -1.825 1.00 72.42 H new ATOM 8 N ILE A 2 2.985 1.614 -0.858 1.00 4.33 N ATOM 9 CA ILE A 2 3.184 3.024 -1.172 1.00 23.23 C ATOM 10 C ILE A 2 3.799 3.197 -2.556 1.00 51.14 C ATOM 11 O ILE A 2 3.114 3.569 -3.509 1.00 72.14 O ATOM 12 CB ILE A 2 4.089 3.710 -0.131 1.00 40.02 C ATOM 13 CG1 ILE A 2 5.097 2.710 0.439 1.00 42.13 C ATOM 14 CG2 ILE A 2 3.249 4.317 0.983 1.00 62.03 C ATOM 15 CD1 ILE A 2 6.502 3.262 0.544 1.00 72.31 C ATOM 0 H ILE A 2 3.341 1.330 0.055 1.00 4.33 H new ATOM 0 HA ILE A 2 2.201 3.494 -1.153 1.00 23.23 H new ATOM 0 HB ILE A 2 4.640 4.512 -0.623 1.00 40.02 H new ATOM 0 HG12 ILE A 2 4.764 2.395 1.428 1.00 42.13 H new ATOM 0 HG13 ILE A 2 5.111 1.821 -0.191 1.00 42.13 H new ATOM 0 HG21 ILE A 2 3.903 4.798 1.711 1.00 62.03 H new ATOM 0 HG22 ILE A 2 2.567 5.057 0.563 1.00 62.03 H new ATOM 0 HG23 ILE A 2 2.674 3.532 1.475 1.00 62.03 H new ATOM 0 HD11 ILE A 2 7.163 2.499 0.956 1.00 72.31 H new ATOM 0 HD12 ILE A 2 6.854 3.551 -0.446 1.00 72.31 H new ATOM 0 HD13 ILE A 2 6.502 4.134 1.198 1.00 72.31 H new ATOM 27 N PHE A 3 5.095 2.924 -2.661 1.00 22.41 N ATOM 28 CA PHE A 3 5.803 3.048 -3.930 1.00 0.33 C ATOM 29 C PHE A 3 5.192 2.132 -4.986 1.00 13.32 C ATOM 30 O PHE A 3 5.447 2.287 -6.180 1.00 53.21 O ATOM 31 CB PHE A 3 7.285 2.716 -3.746 1.00 22.40 C ATOM 32 CG PHE A 3 8.092 3.857 -3.197 1.00 1.15 C ATOM 33 CD1 PHE A 3 8.039 5.108 -3.789 1.00 4.52 C ATOM 34 CD2 PHE A 3 8.904 3.678 -2.088 1.00 11.41 C ATOM 35 CE1 PHE A 3 8.780 6.161 -3.286 1.00 5.15 C ATOM 36 CE2 PHE A 3 9.647 4.727 -1.580 1.00 13.31 C ATOM 37 CZ PHE A 3 9.586 5.970 -2.180 1.00 70.21 C ATOM 0 H PHE A 3 5.677 2.615 -1.882 1.00 22.41 H new ATOM 0 HA PHE A 3 5.708 4.079 -4.271 1.00 0.33 H new ATOM 0 HB2 PHE A 3 7.377 1.861 -3.076 1.00 22.40 H new ATOM 0 HB3 PHE A 3 7.703 2.415 -4.706 1.00 22.40 H new ATOM 0 HD1 PHE A 3 7.411 5.263 -4.654 1.00 4.52 H new ATOM 0 HD2 PHE A 3 8.957 2.708 -1.616 1.00 11.41 H new ATOM 0 HE1 PHE A 3 8.729 7.132 -3.757 1.00 5.15 H new ATOM 0 HE2 PHE A 3 10.275 4.575 -0.715 1.00 13.31 H new ATOM 0 HZ PHE A 3 10.167 6.791 -1.785 1.00 70.21 H new ATOM 47 N SER A 4 4.384 1.177 -4.536 1.00 51.33 N ATOM 48 CA SER A 4 3.739 0.233 -5.441 1.00 61.21 C ATOM 49 C SER A 4 2.368 0.744 -5.873 1.00 41.12 C ATOM 50 O SER A 4 1.672 0.101 -6.659 1.00 34.02 O ATOM 51 CB SER A 4 3.598 -1.134 -4.769 1.00 74.31 C ATOM 52 OG SER A 4 4.843 -1.586 -4.266 1.00 33.43 O ATOM 0 H SER A 4 4.161 1.037 -3.551 1.00 51.33 H new ATOM 0 HA SER A 4 4.365 0.132 -6.328 1.00 61.21 H new ATOM 0 HB2 SER A 4 2.875 -1.070 -3.956 1.00 74.31 H new ATOM 0 HB3 SER A 4 3.208 -1.857 -5.486 1.00 74.31 H new ATOM 0 HG SER A 4 4.726 -2.461 -3.840 1.00 33.43 H new ATOM 58 N LYS A 5 1.986 1.906 -5.354 1.00 45.11 N ATOM 59 CA LYS A 5 0.700 2.507 -5.685 1.00 71.03 C ATOM 60 C LYS A 5 0.489 2.543 -7.196 1.00 0.25 C ATOM 61 O LYS A 5 -0.604 2.259 -7.687 1.00 71.30 O ATOM 62 CB LYS A 5 0.613 3.924 -5.113 1.00 62.24 C ATOM 63 CG LYS A 5 1.711 4.848 -5.610 1.00 41.52 C ATOM 64 CD LYS A 5 1.297 5.574 -6.880 1.00 24.52 C ATOM 65 CE LYS A 5 1.422 7.082 -6.726 1.00 73.41 C ATOM 66 NZ LYS A 5 1.609 7.759 -8.039 1.00 2.43 N ATOM 0 H LYS A 5 2.550 2.451 -4.702 1.00 45.11 H new ATOM 0 HA LYS A 5 -0.084 1.894 -5.241 1.00 71.03 H new ATOM 0 HB2 LYS A 5 -0.355 4.352 -5.371 1.00 62.24 H new ATOM 0 HB3 LYS A 5 0.658 3.871 -4.025 1.00 62.24 H new ATOM 0 HG2 LYS A 5 1.953 5.576 -4.836 1.00 41.52 H new ATOM 0 HG3 LYS A 5 2.616 4.271 -5.798 1.00 41.52 H new ATOM 0 HD2 LYS A 5 1.918 5.239 -7.711 1.00 24.52 H new ATOM 0 HD3 LYS A 5 0.267 5.317 -7.128 1.00 24.52 H new ATOM 0 HE2 LYS A 5 0.528 7.473 -6.240 1.00 73.41 H new ATOM 0 HE3 LYS A 5 2.266 7.312 -6.075 1.00 73.41 H new ATOM 0 HZ1 LYS A 5 1.690 8.785 -7.892 1.00 2.43 H new ATOM 0 HZ2 LYS A 5 2.475 7.405 -8.492 1.00 2.43 H new ATOM 0 HZ3 LYS A 5 0.792 7.561 -8.651 1.00 2.43 H new ATOM 80 N LEU A 6 1.541 2.893 -7.927 1.00 3.01 N ATOM 81 CA LEU A 6 1.472 2.965 -9.382 1.00 72.33 C ATOM 82 C LEU A 6 1.488 1.569 -9.998 1.00 2.14 C ATOM 83 O LEU A 6 1.002 1.364 -11.110 1.00 3.55 O ATOM 84 CB LEU A 6 2.639 3.789 -9.928 1.00 51.04 C ATOM 85 CG LEU A 6 3.868 2.998 -10.376 1.00 24.54 C ATOM 86 CD1 LEU A 6 4.853 3.904 -11.099 1.00 35.31 C ATOM 87 CD2 LEU A 6 4.535 2.328 -9.183 1.00 13.05 C ATOM 0 H LEU A 6 2.452 3.131 -7.536 1.00 3.01 H new ATOM 0 HA LEU A 6 0.535 3.451 -9.653 1.00 72.33 H new ATOM 0 HB2 LEU A 6 2.280 4.374 -10.775 1.00 51.04 H new ATOM 0 HB3 LEU A 6 2.948 4.498 -9.160 1.00 51.04 H new ATOM 0 HG LEU A 6 3.543 2.222 -11.069 1.00 24.54 H new ATOM 0 HD11 LEU A 6 5.721 3.323 -11.410 1.00 35.31 H new ATOM 0 HD12 LEU A 6 4.373 4.337 -11.977 1.00 35.31 H new ATOM 0 HD13 LEU A 6 5.172 4.702 -10.429 1.00 35.31 H new ATOM 0 HD21 LEU A 6 5.408 1.769 -9.521 1.00 13.05 H new ATOM 0 HD22 LEU A 6 4.845 3.088 -8.466 1.00 13.05 H new ATOM 0 HD23 LEU A 6 3.830 1.646 -8.707 1.00 13.05 H new ATOM 99 N ALA A 7 2.049 0.612 -9.266 1.00 32.13 N ATOM 100 CA ALA A 7 2.125 -0.765 -9.737 1.00 75.25 C ATOM 101 C ALA A 7 0.783 -1.473 -9.583 1.00 32.14 C ATOM 102 O ALA A 7 0.372 -2.243 -10.450 1.00 25.22 O ATOM 103 CB ALA A 7 3.212 -1.521 -8.988 1.00 12.20 C ATOM 0 H ALA A 7 2.458 0.765 -8.344 1.00 32.13 H new ATOM 0 HA ALA A 7 2.377 -0.746 -10.797 1.00 75.25 H new ATOM 0 HB1 ALA A 7 3.257 -2.548 -9.351 1.00 12.20 H new ATOM 0 HB2 ALA A 7 4.174 -1.035 -9.154 1.00 12.20 H new ATOM 0 HB3 ALA A 7 2.986 -1.522 -7.922 1.00 12.20 H new ATOM 109 N GLY A 8 0.103 -1.207 -8.471 1.00 23.30 N ATOM 110 CA GLY A 8 -1.185 -1.828 -8.223 1.00 2.03 C ATOM 111 C GLY A 8 -2.324 -1.091 -8.899 1.00 44.12 C ATOM 112 O GLY A 8 -3.415 -1.636 -9.065 1.00 20.22 O ATOM 0 H GLY A 8 0.421 -0.573 -7.738 1.00 23.30 H new ATOM 0 HA2 GLY A 8 -1.162 -2.859 -8.577 1.00 2.03 H new ATOM 0 HA3 GLY A 8 -1.367 -1.864 -7.149 1.00 2.03 H new ATOM 116 N LYS A 9 -2.071 0.154 -9.290 1.00 71.43 N ATOM 117 CA LYS A 9 -3.083 0.968 -9.952 1.00 51.23 C ATOM 118 C LYS A 9 -3.126 0.673 -11.448 1.00 41.22 C ATOM 119 O LYS A 9 -4.199 0.611 -12.049 1.00 23.30 O ATOM 120 CB LYS A 9 -2.801 2.455 -9.723 1.00 31.34 C ATOM 121 CG LYS A 9 -3.495 3.367 -10.719 1.00 73.45 C ATOM 122 CD LYS A 9 -4.979 3.054 -10.822 1.00 1.55 C ATOM 123 CE LYS A 9 -5.799 3.934 -9.890 1.00 22.10 C ATOM 124 NZ LYS A 9 -5.828 3.396 -8.502 1.00 22.32 N ATOM 0 H LYS A 9 -1.174 0.621 -9.160 1.00 71.43 H new ATOM 0 HA LYS A 9 -4.053 0.717 -9.522 1.00 51.23 H new ATOM 0 HB2 LYS A 9 -3.117 2.725 -8.715 1.00 31.34 H new ATOM 0 HB3 LYS A 9 -1.726 2.624 -9.776 1.00 31.34 H new ATOM 0 HG2 LYS A 9 -3.361 4.406 -10.417 1.00 73.45 H new ATOM 0 HG3 LYS A 9 -3.030 3.258 -11.699 1.00 73.45 H new ATOM 0 HD2 LYS A 9 -5.313 3.200 -11.849 1.00 1.55 H new ATOM 0 HD3 LYS A 9 -5.149 2.005 -10.578 1.00 1.55 H new ATOM 0 HE2 LYS A 9 -5.382 4.941 -9.881 1.00 22.10 H new ATOM 0 HE3 LYS A 9 -6.818 4.015 -10.270 1.00 22.10 H new ATOM 0 HZ1 LYS A 9 -6.637 3.801 -7.990 1.00 22.32 H new ATOM 0 HZ2 LYS A 9 -5.921 2.361 -8.533 1.00 22.32 H new ATOM 0 HZ3 LYS A 9 -4.946 3.650 -8.013 1.00 22.32 H new ATOM 138 N LYS A 10 -1.952 0.491 -12.044 1.00 55.15 N ATOM 139 CA LYS A 10 -1.855 0.200 -13.470 1.00 30.42 C ATOM 140 C LYS A 10 -2.477 -1.155 -13.792 1.00 34.21 C ATOM 141 O LYS A 10 -3.242 -1.286 -14.749 1.00 5.33 O ATOM 142 CB LYS A 10 -0.391 0.220 -13.916 1.00 75.45 C ATOM 143 CG LYS A 10 -0.141 -0.530 -15.214 1.00 31.15 C ATOM 144 CD LYS A 10 -1.070 -0.057 -16.319 1.00 61.02 C ATOM 145 CE LYS A 10 -0.299 0.289 -17.584 1.00 55.31 C ATOM 146 NZ LYS A 10 -1.122 0.084 -18.808 1.00 71.23 N ATOM 0 H LYS A 10 -1.055 0.540 -11.562 1.00 55.15 H new ATOM 0 HA LYS A 10 -2.405 0.970 -14.011 1.00 30.42 H new ATOM 0 HB2 LYS A 10 -0.070 1.255 -14.036 1.00 75.45 H new ATOM 0 HB3 LYS A 10 0.226 -0.215 -13.130 1.00 75.45 H new ATOM 0 HG2 LYS A 10 0.895 -0.389 -15.523 1.00 31.15 H new ATOM 0 HG3 LYS A 10 -0.282 -1.598 -15.051 1.00 31.15 H new ATOM 0 HD2 LYS A 10 -1.802 -0.834 -16.539 1.00 61.02 H new ATOM 0 HD3 LYS A 10 -1.626 0.817 -15.980 1.00 61.02 H new ATOM 0 HE2 LYS A 10 0.029 1.327 -17.537 1.00 55.31 H new ATOM 0 HE3 LYS A 10 0.598 -0.327 -17.642 1.00 55.31 H new ATOM 0 HZ1 LYS A 10 -0.561 0.331 -19.649 1.00 71.23 H new ATOM 0 HZ2 LYS A 10 -1.414 -0.912 -18.867 1.00 71.23 H new ATOM 0 HZ3 LYS A 10 -1.966 0.690 -18.765 1.00 71.23 H new ATOM 160 N ILE A 11 -2.147 -2.159 -12.987 1.00 62.41 N ATOM 161 CA ILE A 11 -2.676 -3.503 -13.186 1.00 1.02 C ATOM 162 C ILE A 11 -4.200 -3.506 -13.138 1.00 70.22 C ATOM 163 O ILE A 11 -4.852 -4.298 -13.819 1.00 52.23 O ATOM 164 CB ILE A 11 -2.138 -4.482 -12.126 1.00 32.23 C ATOM 165 CG1 ILE A 11 -2.639 -4.088 -10.735 1.00 1.42 C ATOM 166 CG2 ILE A 11 -0.618 -4.515 -12.158 1.00 5.13 C ATOM 167 CD1 ILE A 11 -3.814 -4.913 -10.259 1.00 11.30 C ATOM 0 H ILE A 11 -1.516 -2.068 -12.191 1.00 62.41 H new ATOM 0 HA ILE A 11 -2.345 -3.830 -14.172 1.00 1.02 H new ATOM 0 HB ILE A 11 -2.508 -5.481 -12.355 1.00 32.23 H new ATOM 0 HG12 ILE A 11 -1.821 -4.189 -10.021 1.00 1.42 H new ATOM 0 HG13 ILE A 11 -2.925 -3.036 -10.745 1.00 1.42 H new ATOM 0 HG21 ILE A 11 -0.253 -5.211 -11.403 1.00 5.13 H new ATOM 0 HG22 ILE A 11 -0.282 -4.839 -13.143 1.00 5.13 H new ATOM 0 HG23 ILE A 11 -0.228 -3.518 -11.951 1.00 5.13 H new ATOM 0 HD11 ILE A 11 -4.115 -4.578 -9.266 1.00 11.30 H new ATOM 0 HD12 ILE A 11 -4.647 -4.793 -10.951 1.00 11.30 H new ATOM 0 HD13 ILE A 11 -3.527 -5.964 -10.216 1.00 11.30 H new ATOM 179 N LYS A 12 -4.763 -2.614 -12.330 1.00 71.31 N ATOM 180 CA LYS A 12 -6.211 -2.511 -12.195 1.00 11.44 C ATOM 181 C LYS A 12 -6.755 -1.360 -13.035 1.00 52.11 C ATOM 182 O LYS A 12 -7.965 -1.145 -13.101 1.00 63.22 O ATOM 183 CB LYS A 12 -6.594 -2.309 -10.727 1.00 25.25 C ATOM 184 CG LYS A 12 -6.547 -0.858 -10.279 1.00 64.43 C ATOM 185 CD LYS A 12 -7.932 -0.235 -10.263 1.00 52.23 C ATOM 186 CE LYS A 12 -8.294 0.284 -8.880 1.00 43.51 C ATOM 187 NZ LYS A 12 -8.953 -0.761 -8.050 1.00 75.11 N ATOM 0 H LYS A 12 -4.238 -1.952 -11.759 1.00 71.31 H new ATOM 0 HA LYS A 12 -6.651 -3.441 -12.555 1.00 11.44 H new ATOM 0 HB2 LYS A 12 -7.600 -2.698 -10.566 1.00 25.25 H new ATOM 0 HB3 LYS A 12 -5.922 -2.896 -10.101 1.00 25.25 H new ATOM 0 HG2 LYS A 12 -6.108 -0.798 -9.283 1.00 64.43 H new ATOM 0 HG3 LYS A 12 -5.899 -0.291 -10.947 1.00 64.43 H new ATOM 0 HD2 LYS A 12 -7.972 0.583 -10.982 1.00 52.23 H new ATOM 0 HD3 LYS A 12 -8.668 -0.974 -10.580 1.00 52.23 H new ATOM 0 HE2 LYS A 12 -7.393 0.633 -8.376 1.00 43.51 H new ATOM 0 HE3 LYS A 12 -8.958 1.143 -8.977 1.00 43.51 H new ATOM 0 HZ1 LYS A 12 -9.184 -0.368 -7.115 1.00 75.11 H new ATOM 0 HZ2 LYS A 12 -9.826 -1.076 -8.518 1.00 75.11 H new ATOM 0 HZ3 LYS A 12 -8.310 -1.570 -7.936 1.00 75.11 H new ATOM 201 N ASN A 13 -5.854 -0.624 -13.677 1.00 4.22 N ATOM 202 CA ASN A 13 -6.244 0.505 -14.514 1.00 70.31 C ATOM 203 C ASN A 13 -6.993 0.028 -15.755 1.00 64.11 C ATOM 204 O ASN A 13 -7.605 0.824 -16.468 1.00 62.15 O ATOM 205 CB ASN A 13 -5.011 1.311 -14.927 1.00 20.11 C ATOM 206 CG ASN A 13 -5.348 2.428 -15.895 1.00 53.13 C ATOM 207 OD1 ASN A 13 -5.659 3.547 -15.486 1.00 22.10 O ATOM 208 ND2 ASN A 13 -5.289 2.129 -17.188 1.00 21.43 N ATOM 0 H ASN A 13 -4.848 -0.789 -13.634 1.00 4.22 H new ATOM 0 HA ASN A 13 -6.909 1.144 -13.933 1.00 70.31 H new ATOM 0 HB2 ASN A 13 -4.542 1.733 -14.038 1.00 20.11 H new ATOM 0 HB3 ASN A 13 -4.281 0.644 -15.386 1.00 20.11 H new ATOM 0 HD21 ASN A 13 -5.506 2.840 -17.886 1.00 21.43 H new ATOM 0 HD22 ASN A 13 -5.027 1.188 -17.482 1.00 21.43 H new ATOM 215 N LEU A 14 -6.940 -1.275 -16.007 1.00 21.45 N ATOM 216 CA LEU A 14 -7.613 -1.860 -17.161 1.00 54.31 C ATOM 217 C LEU A 14 -9.127 -1.708 -17.043 1.00 44.13 C ATOM 218 O LEU A 14 -9.800 -1.333 -18.004 1.00 35.31 O ATOM 219 CB LEU A 14 -7.247 -3.339 -17.296 1.00 2.32 C ATOM 220 CG LEU A 14 -7.919 -4.095 -18.442 1.00 30.30 C ATOM 221 CD1 LEU A 14 -7.837 -3.293 -19.732 1.00 30.35 C ATOM 222 CD2 LEU A 14 -7.282 -5.466 -18.622 1.00 53.55 C ATOM 0 H LEU A 14 -6.437 -1.947 -15.427 1.00 21.45 H new ATOM 0 HA LEU A 14 -7.280 -1.328 -18.052 1.00 54.31 H new ATOM 0 HB2 LEU A 14 -6.167 -3.415 -17.421 1.00 2.32 H new ATOM 0 HB3 LEU A 14 -7.496 -3.841 -16.361 1.00 2.32 H new ATOM 0 HG LEU A 14 -8.971 -4.235 -18.192 1.00 30.30 H new ATOM 0 HD11 LEU A 14 -8.321 -3.847 -20.536 1.00 30.35 H new ATOM 0 HD12 LEU A 14 -8.340 -2.335 -19.598 1.00 30.35 H new ATOM 0 HD13 LEU A 14 -6.791 -3.121 -19.988 1.00 30.35 H new ATOM 0 HD21 LEU A 14 -7.773 -5.990 -19.442 1.00 53.55 H new ATOM 0 HD22 LEU A 14 -6.222 -5.348 -18.849 1.00 53.55 H new ATOM 0 HD23 LEU A 14 -7.394 -6.043 -17.704 1.00 53.55 H new ATOM 234 N LEU A 15 -9.655 -1.999 -15.860 1.00 4.14 N ATOM 235 CA LEU A 15 -11.089 -1.893 -15.615 1.00 2.44 C ATOM 236 C LEU A 15 -11.583 -0.474 -15.878 1.00 45.32 C ATOM 237 O LEU A 15 -12.545 -0.269 -16.618 1.00 51.42 O ATOM 238 CB LEU A 15 -11.412 -2.298 -14.175 1.00 63.14 C ATOM 239 CG LEU A 15 -12.863 -2.692 -13.899 1.00 10.25 C ATOM 240 CD1 LEU A 15 -13.281 -3.851 -14.790 1.00 52.43 C ATOM 241 CD2 LEU A 15 -13.047 -3.052 -12.432 1.00 14.15 C ATOM 0 H LEU A 15 -9.112 -2.310 -15.055 1.00 4.14 H new ATOM 0 HA LEU A 15 -11.600 -2.569 -16.300 1.00 2.44 H new ATOM 0 HB2 LEU A 15 -10.771 -3.136 -13.902 1.00 63.14 H new ATOM 0 HB3 LEU A 15 -11.150 -1.469 -13.518 1.00 63.14 H new ATOM 0 HG LEU A 15 -13.501 -1.838 -14.127 1.00 10.25 H new ATOM 0 HD11 LEU A 15 -14.317 -4.117 -14.579 1.00 52.43 H new ATOM 0 HD12 LEU A 15 -13.188 -3.558 -15.836 1.00 52.43 H new ATOM 0 HD13 LEU A 15 -12.639 -4.710 -14.595 1.00 52.43 H new ATOM 0 HD21 LEU A 15 -14.086 -3.330 -12.253 1.00 14.15 H new ATOM 0 HD22 LEU A 15 -12.398 -3.891 -12.179 1.00 14.15 H new ATOM 0 HD23 LEU A 15 -12.789 -2.194 -11.812 1.00 14.15 H new ATOM 253 N ILE A 16 -10.916 0.502 -15.270 1.00 32.42 N ATOM 254 CA ILE A 16 -11.285 1.901 -15.442 1.00 15.13 C ATOM 255 C ILE A 16 -11.058 2.357 -16.879 1.00 11.11 C ATOM 256 O ILE A 16 -11.648 3.339 -17.330 1.00 44.11 O ATOM 257 CB ILE A 16 -10.487 2.815 -14.493 1.00 33.42 C ATOM 258 CG1 ILE A 16 -8.996 2.759 -14.831 1.00 11.40 C ATOM 259 CG2 ILE A 16 -10.723 2.410 -13.045 1.00 51.13 C ATOM 260 CD1 ILE A 16 -8.155 3.715 -14.013 1.00 73.43 C ATOM 0 H ILE A 16 -10.117 0.349 -14.654 1.00 32.42 H new ATOM 0 HA ILE A 16 -12.345 1.979 -15.202 1.00 15.13 H new ATOM 0 HB ILE A 16 -10.832 3.841 -14.624 1.00 33.42 H new ATOM 0 HG12 ILE A 16 -8.634 1.743 -14.674 1.00 11.40 H new ATOM 0 HG13 ILE A 16 -8.863 2.984 -15.889 1.00 11.40 H new ATOM 0 HG21 ILE A 16 -10.153 3.065 -12.386 1.00 51.13 H new ATOM 0 HG22 ILE A 16 -11.784 2.496 -12.812 1.00 51.13 H new ATOM 0 HG23 ILE A 16 -10.401 1.379 -12.899 1.00 51.13 H new ATOM 0 HD11 ILE A 16 -7.109 3.621 -14.306 1.00 73.43 H new ATOM 0 HD12 ILE A 16 -8.491 4.737 -14.189 1.00 73.43 H new ATOM 0 HD13 ILE A 16 -8.258 3.476 -12.955 1.00 73.43 H new ATOM 272 N SER A 17 -10.201 1.636 -17.594 1.00 45.11 N ATOM 273 CA SER A 17 -9.893 1.967 -18.981 1.00 14.44 C ATOM 274 C SER A 17 -10.929 1.365 -19.925 1.00 51.43 C ATOM 275 O SER A 17 -11.303 1.976 -20.926 1.00 4.23 O ATOM 276 CB SER A 17 -8.496 1.465 -19.350 1.00 34.32 C ATOM 277 OG SER A 17 -7.506 2.423 -19.020 1.00 22.33 O ATOM 0 H SER A 17 -9.707 0.818 -17.236 1.00 45.11 H new ATOM 0 HA SER A 17 -9.919 3.052 -19.085 1.00 14.44 H new ATOM 0 HB2 SER A 17 -8.292 0.531 -18.826 1.00 34.32 H new ATOM 0 HB3 SER A 17 -8.455 1.247 -20.417 1.00 34.32 H new ATOM 0 HG SER A 17 -6.647 2.151 -19.405 1.00 22.33 H new ATOM 283 N GLY A 18 -11.389 0.161 -19.599 1.00 54.31 N ATOM 284 CA GLY A 18 -12.377 -0.505 -20.428 1.00 14.43 C ATOM 285 C GLY A 18 -13.797 -0.223 -19.977 1.00 0.20 C ATOM 286 O GLY A 18 -14.757 -0.635 -20.630 1.00 0.15 O ATOM 0 H GLY A 18 -11.095 -0.365 -18.776 1.00 54.31 H new ATOM 0 HA2 GLY A 18 -12.256 -0.182 -21.462 1.00 14.43 H new ATOM 0 HA3 GLY A 18 -12.199 -1.580 -20.407 1.00 14.43 H new ATOM 290 N LEU A 19 -13.932 0.480 -18.858 1.00 30.23 N ATOM 291 CA LEU A 19 -15.245 0.815 -18.319 1.00 15.24 C ATOM 292 C LEU A 19 -15.730 2.156 -18.861 1.00 33.03 C ATOM 293 O LEU A 19 -16.926 2.356 -19.075 1.00 72.31 O ATOM 294 CB LEU A 19 -15.196 0.858 -16.790 1.00 64.14 C ATOM 295 CG LEU A 19 -16.478 1.307 -16.089 1.00 50.53 C ATOM 296 CD1 LEU A 19 -17.513 0.193 -16.104 1.00 51.42 C ATOM 297 CD2 LEU A 19 -16.181 1.743 -14.662 1.00 21.12 C ATOM 0 H LEU A 19 -13.148 0.829 -18.306 1.00 30.23 H new ATOM 0 HA LEU A 19 -15.946 0.042 -18.632 1.00 15.24 H new ATOM 0 HB2 LEU A 19 -14.937 -0.136 -16.427 1.00 64.14 H new ATOM 0 HB3 LEU A 19 -14.389 1.527 -16.491 1.00 64.14 H new ATOM 0 HG LEU A 19 -16.886 2.161 -16.631 1.00 50.53 H new ATOM 0 HD11 LEU A 19 -18.419 0.531 -15.601 1.00 51.42 H new ATOM 0 HD12 LEU A 19 -17.748 -0.071 -17.135 1.00 51.42 H new ATOM 0 HD13 LEU A 19 -17.115 -0.680 -15.587 1.00 51.42 H new ATOM 0 HD21 LEU A 19 -17.105 2.059 -14.178 1.00 21.12 H new ATOM 0 HD22 LEU A 19 -15.749 0.909 -14.109 1.00 21.12 H new ATOM 0 HD23 LEU A 19 -15.475 2.574 -14.675 1.00 21.12 H new ATOM 309 N LYS A 20 -14.794 3.072 -19.083 1.00 1.15 N ATOM 310 CA LYS A 20 -15.124 4.393 -19.603 1.00 43.52 C ATOM 311 C LYS A 20 -14.928 4.447 -21.115 1.00 3.00 C ATOM 312 O LYS A 20 -15.528 5.274 -21.800 1.00 34.04 O ATOM 313 CB LYS A 20 -14.259 5.461 -18.928 1.00 72.31 C ATOM 314 CG LYS A 20 -12.783 5.354 -19.270 1.00 72.32 C ATOM 315 CD LYS A 20 -12.386 6.352 -20.344 1.00 50.34 C ATOM 316 CE LYS A 20 -11.080 5.957 -21.017 1.00 53.51 C ATOM 317 NZ LYS A 20 -10.083 7.063 -20.984 1.00 22.32 N ATOM 0 H LYS A 20 -13.800 2.923 -18.911 1.00 1.15 H new ATOM 0 HA LYS A 20 -16.173 4.591 -19.382 1.00 43.52 H new ATOM 0 HB2 LYS A 20 -14.620 6.447 -19.220 1.00 72.31 H new ATOM 0 HB3 LYS A 20 -14.379 5.384 -17.847 1.00 72.31 H new ATOM 0 HG2 LYS A 20 -12.187 5.527 -18.374 1.00 72.32 H new ATOM 0 HG3 LYS A 20 -12.560 4.343 -19.611 1.00 72.32 H new ATOM 0 HD2 LYS A 20 -13.177 6.417 -21.092 1.00 50.34 H new ATOM 0 HD3 LYS A 20 -12.283 7.343 -19.901 1.00 50.34 H new ATOM 0 HE2 LYS A 20 -10.666 5.080 -20.520 1.00 53.51 H new ATOM 0 HE3 LYS A 20 -11.275 5.675 -22.052 1.00 53.51 H new ATOM 0 HZ1 LYS A 20 -9.207 6.755 -21.452 1.00 22.32 H new ATOM 0 HZ2 LYS A 20 -10.468 7.892 -21.480 1.00 22.32 H new ATOM 0 HZ3 LYS A 20 -9.877 7.316 -19.996 1.00 22.32 H new ATOM 331 N GLY A 21 -14.083 3.558 -21.630 1.00 14.02 N ATOM 332 CA GLY A 21 -13.825 3.521 -23.057 1.00 61.23 C ATOM 333 C GLY A 21 -14.816 2.650 -23.804 1.00 14.34 C ATOM 334 O GLY A 21 -15.189 2.954 -24.937 1.00 14.24 O ATOM 0 H GLY A 21 -13.573 2.863 -21.084 1.00 14.02 H new ATOM 0 HA2 GLY A 21 -13.864 4.534 -23.456 1.00 61.23 H new ATOM 0 HA3 GLY A 21 -12.816 3.148 -23.231 1.00 61.23 H new TER 338 GLY A 21