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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= -0.62 USER MOD Single : A 5 LYS NZ :NH3+ 163:sc=-0.00606 (180deg=-0.0912) 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 13 ASN : amide:sc= 0 K(o=0,f=-2.6!) 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 1 N GLY A 1 1.139 -0.944 -0.106 1.00 21.34 N ATOM 2 CA GLY A 1 1.887 -0.819 -1.343 1.00 73.11 C ATOM 3 C GLY A 1 2.155 0.626 -1.714 1.00 64.35 C ATOM 4 O GLY A 1 1.818 1.064 -2.815 1.00 23.51 O ATOM 0 H1 GLY A 1 0.981 -1.950 0.104 1.00 21.34 H new ATOM 0 H2 GLY A 1 1.677 -0.508 0.670 1.00 21.34 H new ATOM 0 H3 GLY A 1 0.222 -0.463 -0.205 1.00 21.34 H new ATOM 0 HA2 GLY A 1 2.835 -1.348 -1.246 1.00 73.11 H new ATOM 0 HA3 GLY A 1 1.334 -1.301 -2.149 1.00 73.11 H new ATOM 8 N ILE A 2 2.762 1.368 -0.795 1.00 2.32 N ATOM 9 CA ILE A 2 3.075 2.772 -1.032 1.00 10.14 C ATOM 10 C ILE A 2 3.796 2.958 -2.362 1.00 62.33 C ATOM 11 O ILE A 2 3.206 3.411 -3.343 1.00 33.01 O ATOM 12 CB ILE A 2 3.947 3.353 0.097 1.00 32.13 C ATOM 13 CG1 ILE A 2 4.846 2.265 0.688 1.00 33.12 C ATOM 14 CG2 ILE A 2 3.072 3.970 1.178 1.00 33.54 C ATOM 15 CD1 ILE A 2 6.271 2.717 0.916 1.00 22.22 C ATOM 0 H ILE A 2 3.047 1.021 0.121 1.00 2.32 H new ATOM 0 HA ILE A 2 2.125 3.306 -1.058 1.00 10.14 H new ATOM 0 HB ILE A 2 4.581 4.135 -0.320 1.00 32.13 H new ATOM 0 HG12 ILE A 2 4.423 1.931 1.636 1.00 33.12 H new ATOM 0 HG13 ILE A 2 4.849 1.404 0.019 1.00 33.12 H new ATOM 0 HG21 ILE A 2 3.703 4.376 1.969 1.00 33.54 H new ATOM 0 HG22 ILE A 2 2.471 4.770 0.747 1.00 33.54 H new ATOM 0 HG23 ILE A 2 2.415 3.206 1.594 1.00 33.54 H new ATOM 0 HD11 ILE A 2 6.851 1.895 1.336 1.00 22.22 H new ATOM 0 HD12 ILE A 2 6.712 3.024 -0.033 1.00 22.22 H new ATOM 0 HD13 ILE A 2 6.279 3.558 1.609 1.00 22.22 H new ATOM 27 N PHE A 3 5.076 2.603 -2.390 1.00 25.53 N ATOM 28 CA PHE A 3 5.879 2.729 -3.601 1.00 22.15 C ATOM 29 C PHE A 3 5.288 1.897 -4.735 1.00 34.25 C ATOM 30 O PHE A 3 5.637 2.079 -5.901 1.00 3.34 O ATOM 31 CB PHE A 3 7.320 2.292 -3.330 1.00 65.14 C ATOM 32 CG PHE A 3 8.157 3.355 -2.677 1.00 73.11 C ATOM 33 CD1 PHE A 3 8.224 4.630 -3.215 1.00 63.11 C ATOM 34 CD2 PHE A 3 8.876 3.079 -1.525 1.00 74.22 C ATOM 35 CE1 PHE A 3 8.993 5.611 -2.616 1.00 74.43 C ATOM 36 CE2 PHE A 3 9.645 4.055 -0.922 1.00 2.52 C ATOM 37 CZ PHE A 3 9.705 5.322 -1.469 1.00 12.54 C ATOM 0 H PHE A 3 5.580 2.226 -1.588 1.00 25.53 H new ATOM 0 HA PHE A 3 5.875 3.776 -3.903 1.00 22.15 H new ATOM 0 HB2 PHE A 3 7.309 1.407 -2.693 1.00 65.14 H new ATOM 0 HB3 PHE A 3 7.786 2.001 -4.271 1.00 65.14 H new ATOM 0 HD1 PHE A 3 7.669 4.860 -4.113 1.00 63.11 H new ATOM 0 HD2 PHE A 3 8.835 2.090 -1.094 1.00 74.22 H new ATOM 0 HE1 PHE A 3 9.036 6.601 -3.045 1.00 74.43 H new ATOM 0 HE2 PHE A 3 10.199 3.828 -0.023 1.00 2.52 H new ATOM 0 HZ PHE A 3 10.308 6.085 -1.000 1.00 12.54 H new ATOM 47 N SER A 4 4.390 0.982 -4.383 1.00 73.10 N ATOM 48 CA SER A 4 3.752 0.118 -5.370 1.00 1.03 C ATOM 49 C SER A 4 2.426 0.712 -5.836 1.00 21.45 C ATOM 50 O SER A 4 1.719 0.120 -6.652 1.00 25.44 O ATOM 51 CB SER A 4 3.522 -1.277 -4.785 1.00 11.34 C ATOM 52 OG SER A 4 3.858 -1.314 -3.409 1.00 24.45 O ATOM 0 H SER A 4 4.088 0.820 -3.422 1.00 73.10 H new ATOM 0 HA SER A 4 4.416 0.038 -6.230 1.00 1.03 H new ATOM 0 HB2 SER A 4 2.478 -1.562 -4.916 1.00 11.34 H new ATOM 0 HB3 SER A 4 4.122 -2.006 -5.329 1.00 11.34 H new ATOM 0 HG SER A 4 3.701 -2.215 -3.058 1.00 24.45 H new ATOM 58 N LYS A 5 2.094 1.886 -5.311 1.00 2.34 N ATOM 59 CA LYS A 5 0.854 2.563 -5.672 1.00 3.34 C ATOM 60 C LYS A 5 0.677 2.603 -7.186 1.00 43.31 C ATOM 61 O LYS A 5 -0.410 2.340 -7.702 1.00 20.34 O ATOM 62 CB LYS A 5 0.843 3.986 -5.108 1.00 44.25 C ATOM 63 CG LYS A 5 2.056 4.808 -5.510 1.00 11.44 C ATOM 64 CD LYS A 5 1.802 5.588 -6.789 1.00 64.11 C ATOM 65 CE LYS A 5 2.075 7.072 -6.601 1.00 2.33 C ATOM 66 NZ LYS A 5 3.500 7.335 -6.255 1.00 14.01 N ATOM 0 H LYS A 5 2.667 2.389 -4.633 1.00 2.34 H new ATOM 0 HA LYS A 5 0.024 2.002 -5.242 1.00 3.34 H new ATOM 0 HB2 LYS A 5 -0.059 4.495 -5.447 1.00 44.25 H new ATOM 0 HB3 LYS A 5 0.792 3.937 -4.020 1.00 44.25 H new ATOM 0 HG2 LYS A 5 2.311 5.499 -4.706 1.00 11.44 H new ATOM 0 HG3 LYS A 5 2.913 4.149 -5.649 1.00 11.44 H new ATOM 0 HD2 LYS A 5 2.436 5.199 -7.586 1.00 64.11 H new ATOM 0 HD3 LYS A 5 0.769 5.444 -7.105 1.00 64.11 H new ATOM 0 HE2 LYS A 5 1.819 7.607 -7.515 1.00 2.33 H new ATOM 0 HE3 LYS A 5 1.432 7.462 -5.812 1.00 2.33 H new ATOM 0 HZ1 LYS A 5 3.717 8.339 -6.415 1.00 14.01 H new ATOM 0 HZ2 LYS A 5 3.663 7.101 -5.255 1.00 14.01 H new ATOM 0 HZ3 LYS A 5 4.116 6.748 -6.853 1.00 14.01 H new ATOM 80 N LEU A 6 1.752 2.933 -7.894 1.00 71.12 N ATOM 81 CA LEU A 6 1.716 3.006 -9.351 1.00 33.43 C ATOM 82 C LEU A 6 1.683 1.610 -9.965 1.00 72.10 C ATOM 83 O LEU A 6 1.180 1.420 -11.072 1.00 63.11 O ATOM 84 CB LEU A 6 2.929 3.777 -9.873 1.00 23.42 C ATOM 85 CG LEU A 6 4.298 3.242 -9.448 1.00 74.25 C ATOM 86 CD1 LEU A 6 4.694 2.049 -10.305 1.00 53.31 C ATOM 87 CD2 LEU A 6 5.350 4.338 -9.538 1.00 34.23 C ATOM 0 H LEU A 6 2.659 3.154 -7.483 1.00 71.12 H new ATOM 0 HA LEU A 6 0.807 3.532 -9.642 1.00 33.43 H new ATOM 0 HB2 LEU A 6 2.887 3.787 -10.962 1.00 23.42 H new ATOM 0 HB3 LEU A 6 2.847 4.812 -9.542 1.00 23.42 H new ATOM 0 HG LEU A 6 4.233 2.913 -8.411 1.00 74.25 H new ATOM 0 HD11 LEU A 6 5.670 1.682 -9.989 1.00 53.31 H new ATOM 0 HD12 LEU A 6 3.954 1.257 -10.191 1.00 53.31 H new ATOM 0 HD13 LEU A 6 4.742 2.352 -11.351 1.00 53.31 H new ATOM 0 HD21 LEU A 6 6.317 3.940 -9.232 1.00 34.23 H new ATOM 0 HD22 LEU A 6 5.414 4.698 -10.565 1.00 34.23 H new ATOM 0 HD23 LEU A 6 5.073 5.163 -8.881 1.00 34.23 H new ATOM 99 N ALA A 7 2.220 0.636 -9.238 1.00 2.04 N ATOM 100 CA ALA A 7 2.249 -0.743 -9.709 1.00 15.01 C ATOM 101 C ALA A 7 0.870 -1.387 -9.604 1.00 64.34 C ATOM 102 O ALA A 7 0.450 -2.125 -10.495 1.00 11.41 O ATOM 103 CB ALA A 7 3.271 -1.549 -8.922 1.00 2.13 C ATOM 0 H ALA A 7 2.641 0.777 -8.320 1.00 2.04 H new ATOM 0 HA ALA A 7 2.540 -0.736 -10.759 1.00 15.01 H new ATOM 0 HB1 ALA A 7 3.281 -2.577 -9.285 1.00 2.13 H new ATOM 0 HB2 ALA A 7 4.260 -1.108 -9.051 1.00 2.13 H new ATOM 0 HB3 ALA A 7 3.005 -1.540 -7.865 1.00 2.13 H new ATOM 109 N GLY A 8 0.171 -1.104 -8.509 1.00 62.33 N ATOM 110 CA GLY A 8 -1.152 -1.665 -8.308 1.00 70.35 C ATOM 111 C GLY A 8 -2.227 -0.895 -9.050 1.00 21.23 C ATOM 112 O GLY A 8 -3.317 -1.414 -9.294 1.00 45.20 O ATOM 0 H GLY A 8 0.497 -0.496 -7.758 1.00 62.33 H new ATOM 0 HA2 GLY A 8 -1.158 -2.703 -8.641 1.00 70.35 H new ATOM 0 HA3 GLY A 8 -1.383 -1.671 -7.243 1.00 70.35 H new ATOM 116 N LYS A 9 -1.922 0.347 -9.408 1.00 2.44 N ATOM 117 CA LYS A 9 -2.869 1.192 -10.125 1.00 55.00 C ATOM 118 C LYS A 9 -2.876 0.859 -11.614 1.00 13.24 C ATOM 119 O LYS A 9 -3.934 0.783 -12.239 1.00 13.43 O ATOM 120 CB LYS A 9 -2.522 2.669 -9.923 1.00 73.23 C ATOM 121 CG LYS A 9 -3.236 3.599 -10.889 1.00 33.22 C ATOM 122 CD LYS A 9 -4.711 3.253 -11.008 1.00 52.41 C ATOM 123 CE LYS A 9 -5.584 4.496 -10.917 1.00 62.11 C ATOM 124 NZ LYS A 9 -6.079 4.726 -9.532 1.00 25.15 N ATOM 0 H LYS A 9 -1.025 0.791 -9.213 1.00 2.44 H new ATOM 0 HA LYS A 9 -3.864 1.001 -9.723 1.00 55.00 H new ATOM 0 HB2 LYS A 9 -2.774 2.956 -8.902 1.00 73.23 H new ATOM 0 HB3 LYS A 9 -1.446 2.799 -10.035 1.00 73.23 H new ATOM 0 HG2 LYS A 9 -3.129 4.629 -10.550 1.00 33.22 H new ATOM 0 HG3 LYS A 9 -2.766 3.536 -11.871 1.00 33.22 H new ATOM 0 HD2 LYS A 9 -4.892 2.749 -11.957 1.00 52.41 H new ATOM 0 HD3 LYS A 9 -4.987 2.555 -10.218 1.00 52.41 H new ATOM 0 HE2 LYS A 9 -5.015 5.365 -11.248 1.00 62.11 H new ATOM 0 HE3 LYS A 9 -6.432 4.394 -11.594 1.00 62.11 H new ATOM 0 HZ1 LYS A 9 -6.670 5.582 -9.512 1.00 25.15 H new ATOM 0 HZ2 LYS A 9 -6.644 3.908 -9.225 1.00 25.15 H new ATOM 0 HZ3 LYS A 9 -5.270 4.849 -8.890 1.00 25.15 H new ATOM 138 N LYS A 10 -1.689 0.660 -12.176 1.00 51.11 N ATOM 139 CA LYS A 10 -1.558 0.332 -13.591 1.00 5.32 C ATOM 140 C LYS A 10 -2.267 -0.979 -13.914 1.00 11.31 C ATOM 141 O LYS A 10 -3.070 -1.047 -14.845 1.00 32.31 O ATOM 142 CB LYS A 10 -0.080 0.234 -13.977 1.00 71.42 C ATOM 143 CG LYS A 10 0.161 -0.525 -15.271 1.00 52.31 C ATOM 144 CD LYS A 10 -0.661 0.047 -16.414 1.00 35.02 C ATOM 145 CE LYS A 10 0.207 0.364 -17.621 1.00 42.04 C ATOM 146 NZ LYS A 10 -0.454 -0.024 -18.898 1.00 14.01 N ATOM 0 H LYS A 10 -0.803 0.720 -11.673 1.00 51.11 H new ATOM 0 HA LYS A 10 -2.027 1.129 -14.168 1.00 5.32 H new ATOM 0 HB2 LYS A 10 0.329 1.240 -14.074 1.00 71.42 H new ATOM 0 HB3 LYS A 10 0.466 -0.256 -13.171 1.00 71.42 H new ATOM 0 HG2 LYS A 10 1.220 -0.483 -15.527 1.00 52.31 H new ATOM 0 HG3 LYS A 10 -0.092 -1.576 -15.130 1.00 52.31 H new ATOM 0 HD2 LYS A 10 -1.435 -0.665 -16.699 1.00 35.02 H new ATOM 0 HD3 LYS A 10 -1.168 0.953 -16.081 1.00 35.02 H new ATOM 0 HE2 LYS A 10 0.430 1.431 -17.637 1.00 42.04 H new ATOM 0 HE3 LYS A 10 1.159 -0.160 -17.531 1.00 42.04 H new ATOM 0 HZ1 LYS A 10 0.170 0.209 -19.697 1.00 14.01 H new ATOM 0 HZ2 LYS A 10 -0.644 -1.046 -18.894 1.00 14.01 H new ATOM 0 HZ3 LYS A 10 -1.350 0.495 -18.997 1.00 14.01 H new ATOM 160 N ILE A 11 -1.967 -2.015 -13.139 1.00 23.31 N ATOM 161 CA ILE A 11 -2.578 -3.323 -13.342 1.00 13.31 C ATOM 162 C ILE A 11 -4.100 -3.228 -13.315 1.00 51.14 C ATOM 163 O ILE A 11 -4.793 -3.992 -13.987 1.00 61.42 O ATOM 164 CB ILE A 11 -2.119 -4.331 -12.272 1.00 73.22 C ATOM 165 CG1 ILE A 11 -2.622 -3.906 -10.891 1.00 25.43 C ATOM 166 CG2 ILE A 11 -0.603 -4.454 -12.276 1.00 1.31 C ATOM 167 CD1 ILE A 11 -3.829 -4.687 -10.421 1.00 11.45 C ATOM 0 H ILE A 11 -1.305 -1.974 -12.364 1.00 23.31 H new ATOM 0 HA ILE A 11 -2.255 -3.674 -14.322 1.00 13.31 H new ATOM 0 HB ILE A 11 -2.543 -5.307 -12.507 1.00 73.22 H new ATOM 0 HG12 ILE A 11 -1.816 -4.027 -10.167 1.00 25.43 H new ATOM 0 HG13 ILE A 11 -2.872 -2.845 -10.915 1.00 25.43 H new ATOM 0 HG21 ILE A 11 -0.294 -5.170 -11.514 1.00 1.31 H new ATOM 0 HG22 ILE A 11 -0.268 -4.798 -13.255 1.00 1.31 H new ATOM 0 HG23 ILE A 11 -0.159 -3.482 -12.062 1.00 1.31 H new ATOM 0 HD11 ILE A 11 -4.131 -4.332 -9.435 1.00 11.45 H new ATOM 0 HD12 ILE A 11 -4.650 -4.546 -11.124 1.00 11.45 H new ATOM 0 HD13 ILE A 11 -3.578 -5.746 -10.364 1.00 11.45 H new ATOM 179 N LYS A 12 -4.615 -2.283 -12.536 1.00 21.11 N ATOM 180 CA LYS A 12 -6.055 -2.084 -12.423 1.00 20.31 C ATOM 181 C LYS A 12 -6.543 -1.054 -13.436 1.00 71.04 C ATOM 182 O LYS A 12 -7.743 -0.923 -13.673 1.00 71.23 O ATOM 183 CB LYS A 12 -6.419 -1.634 -11.006 1.00 41.03 C ATOM 184 CG LYS A 12 -7.890 -1.807 -10.672 1.00 55.34 C ATOM 185 CD LYS A 12 -8.680 -0.542 -10.963 1.00 14.41 C ATOM 186 CE LYS A 12 -9.141 0.135 -9.681 1.00 30.32 C ATOM 187 NZ LYS A 12 -9.620 1.523 -9.927 1.00 75.22 N ATOM 0 H LYS A 12 -4.056 -1.642 -11.973 1.00 21.11 H new ATOM 0 HA LYS A 12 -6.545 -3.035 -12.633 1.00 20.31 H new ATOM 0 HB2 LYS A 12 -5.823 -2.200 -10.290 1.00 41.03 H new ATOM 0 HB3 LYS A 12 -6.149 -0.585 -10.886 1.00 41.03 H new ATOM 0 HG2 LYS A 12 -8.301 -2.635 -11.250 1.00 55.34 H new ATOM 0 HG3 LYS A 12 -7.997 -2.070 -9.620 1.00 55.34 H new ATOM 0 HD2 LYS A 12 -8.064 0.148 -11.539 1.00 14.41 H new ATOM 0 HD3 LYS A 12 -9.546 -0.786 -11.578 1.00 14.41 H new ATOM 0 HE2 LYS A 12 -9.942 -0.450 -9.229 1.00 30.32 H new ATOM 0 HE3 LYS A 12 -8.319 0.156 -8.966 1.00 30.32 H new ATOM 0 HZ1 LYS A 12 -9.925 1.949 -9.029 1.00 75.22 H new ATOM 0 HZ2 LYS A 12 -8.849 2.089 -10.335 1.00 75.22 H new ATOM 0 HZ3 LYS A 12 -10.421 1.501 -10.590 1.00 75.22 H new ATOM 201 N ASN A 13 -5.604 -0.326 -14.032 1.00 74.04 N ATOM 202 CA ASN A 13 -5.940 0.692 -15.021 1.00 43.04 C ATOM 203 C ASN A 13 -6.823 0.112 -16.122 1.00 30.45 C ATOM 204 O ASN A 13 -7.565 0.837 -16.785 1.00 41.30 O ATOM 205 CB ASN A 13 -4.665 1.279 -15.632 1.00 14.24 C ATOM 206 CG ASN A 13 -4.947 2.478 -16.517 1.00 35.22 C ATOM 207 OD1 ASN A 13 -5.922 3.201 -16.310 1.00 34.50 O ATOM 208 ND2 ASN A 13 -4.093 2.694 -17.510 1.00 22.20 N ATOM 0 H ASN A 13 -4.605 -0.422 -13.848 1.00 74.04 H new ATOM 0 HA ASN A 13 -6.493 1.484 -14.516 1.00 43.04 H new ATOM 0 HB2 ASN A 13 -3.984 1.573 -14.833 1.00 14.24 H new ATOM 0 HB3 ASN A 13 -4.158 0.511 -16.216 1.00 14.24 H new ATOM 0 HD21 ASN A 13 -4.231 3.485 -18.139 1.00 22.20 H new ATOM 0 HD22 ASN A 13 -3.298 2.069 -17.644 1.00 22.20 H new ATOM 215 N LEU A 14 -6.739 -1.201 -16.309 1.00 42.24 N ATOM 216 CA LEU A 14 -7.531 -1.880 -17.329 1.00 21.22 C ATOM 217 C LEU A 14 -9.020 -1.795 -17.008 1.00 24.53 C ATOM 218 O LEU A 14 -9.851 -1.640 -17.903 1.00 71.42 O ATOM 219 CB LEU A 14 -7.104 -3.345 -17.442 1.00 14.21 C ATOM 220 CG LEU A 14 -7.832 -4.176 -18.499 1.00 34.11 C ATOM 221 CD1 LEU A 14 -7.939 -3.404 -19.805 1.00 21.21 C ATOM 222 CD2 LEU A 14 -7.120 -5.503 -18.718 1.00 3.30 C ATOM 0 H LEU A 14 -6.131 -1.816 -15.768 1.00 42.24 H new ATOM 0 HA LEU A 14 -7.355 -1.382 -18.283 1.00 21.22 H new ATOM 0 HB2 LEU A 14 -6.036 -3.376 -17.657 1.00 14.21 H new ATOM 0 HB3 LEU A 14 -7.248 -3.821 -16.472 1.00 14.21 H new ATOM 0 HG LEU A 14 -8.840 -4.383 -18.140 1.00 34.11 H new ATOM 0 HD11 LEU A 14 -8.460 -4.011 -20.545 1.00 21.21 H new ATOM 0 HD12 LEU A 14 -8.494 -2.481 -19.638 1.00 21.21 H new ATOM 0 HD13 LEU A 14 -6.940 -3.166 -20.170 1.00 21.21 H new ATOM 0 HD21 LEU A 14 -7.652 -6.081 -19.473 1.00 3.30 H new ATOM 0 HD22 LEU A 14 -6.100 -5.317 -19.055 1.00 3.30 H new ATOM 0 HD23 LEU A 14 -7.097 -6.062 -17.783 1.00 3.30 H new ATOM 234 N LEU A 15 -9.349 -1.896 -15.725 1.00 34.12 N ATOM 235 CA LEU A 15 -10.738 -1.829 -15.284 1.00 55.43 C ATOM 236 C LEU A 15 -11.344 -0.464 -15.599 1.00 22.41 C ATOM 237 O LEU A 15 -12.422 -0.374 -16.187 1.00 10.43 O ATOM 238 CB LEU A 15 -10.832 -2.107 -13.783 1.00 51.20 C ATOM 239 CG LEU A 15 -12.212 -2.506 -13.259 1.00 51.31 C ATOM 240 CD1 LEU A 15 -12.719 -3.745 -13.980 1.00 51.01 C ATOM 241 CD2 LEU A 15 -12.164 -2.743 -11.757 1.00 12.33 C ATOM 0 H LEU A 15 -8.673 -2.025 -14.972 1.00 34.12 H new ATOM 0 HA LEU A 15 -11.302 -2.590 -15.824 1.00 55.43 H new ATOM 0 HB2 LEU A 15 -10.128 -2.902 -13.536 1.00 51.20 H new ATOM 0 HB3 LEU A 15 -10.506 -1.215 -13.248 1.00 51.20 H new ATOM 0 HG LEU A 15 -12.905 -1.688 -13.456 1.00 51.31 H new ATOM 0 HD11 LEU A 15 -13.702 -4.014 -13.594 1.00 51.01 H new ATOM 0 HD12 LEU A 15 -12.792 -3.540 -15.048 1.00 51.01 H new ATOM 0 HD13 LEU A 15 -12.026 -4.571 -13.816 1.00 51.01 H new ATOM 0 HD21 LEU A 15 -13.155 -3.026 -11.401 1.00 12.33 H new ATOM 0 HD22 LEU A 15 -11.457 -3.543 -11.537 1.00 12.33 H new ATOM 0 HD23 LEU A 15 -11.845 -1.830 -11.255 1.00 12.33 H new ATOM 253 N ILE A 16 -10.642 0.593 -15.206 1.00 12.32 N ATOM 254 CA ILE A 16 -11.109 1.953 -15.449 1.00 71.52 C ATOM 255 C ILE A 16 -11.107 2.276 -16.939 1.00 71.04 C ATOM 256 O ILE A 16 -11.817 3.175 -17.391 1.00 21.40 O ATOM 257 CB ILE A 16 -10.240 2.987 -14.710 1.00 14.14 C ATOM 258 CG1 ILE A 16 -10.705 4.406 -15.042 1.00 12.51 C ATOM 259 CG2 ILE A 16 -8.775 2.805 -15.074 1.00 24.03 C ATOM 260 CD1 ILE A 16 -12.190 4.618 -14.846 1.00 32.53 C ATOM 0 H ILE A 16 -9.748 0.534 -14.718 1.00 12.32 H new ATOM 0 HA ILE A 16 -12.129 2.010 -15.068 1.00 71.52 H new ATOM 0 HB ILE A 16 -10.349 2.831 -13.637 1.00 14.14 H new ATOM 0 HG12 ILE A 16 -10.160 5.114 -14.417 1.00 12.51 H new ATOM 0 HG13 ILE A 16 -10.448 4.631 -16.077 1.00 12.51 H new ATOM 0 HG21 ILE A 16 -8.174 3.543 -14.543 1.00 24.03 H new ATOM 0 HG22 ILE A 16 -8.452 1.803 -14.792 1.00 24.03 H new ATOM 0 HG23 ILE A 16 -8.648 2.938 -16.148 1.00 24.03 H new ATOM 0 HD11 ILE A 16 -12.447 5.646 -15.100 1.00 32.53 H new ATOM 0 HD12 ILE A 16 -12.743 3.935 -15.491 1.00 32.53 H new ATOM 0 HD13 ILE A 16 -12.451 4.426 -13.805 1.00 32.53 H new ATOM 272 N SER A 17 -10.306 1.536 -17.699 1.00 5.11 N ATOM 273 CA SER A 17 -10.209 1.745 -19.139 1.00 14.12 C ATOM 274 C SER A 17 -11.307 0.982 -19.873 1.00 73.41 C ATOM 275 O SER A 17 -11.852 1.458 -20.868 1.00 1.52 O ATOM 276 CB SER A 17 -8.836 1.303 -19.649 1.00 54.20 C ATOM 277 OG SER A 17 -7.900 2.364 -19.578 1.00 10.44 O ATOM 0 H SER A 17 -9.714 0.786 -17.341 1.00 5.11 H new ATOM 0 HA SER A 17 -10.336 2.809 -19.336 1.00 14.12 H new ATOM 0 HB2 SER A 17 -8.479 0.459 -19.058 1.00 54.20 H new ATOM 0 HB3 SER A 17 -8.921 0.957 -20.679 1.00 54.20 H new ATOM 0 HG SER A 17 -7.030 2.056 -19.908 1.00 10.44 H new ATOM 283 N GLY A 18 -11.627 -0.209 -19.374 1.00 52.31 N ATOM 284 CA GLY A 18 -12.658 -1.020 -19.994 1.00 71.32 C ATOM 285 C GLY A 18 -14.031 -0.763 -19.405 1.00 61.40 C ATOM 286 O GLY A 18 -15.031 -1.299 -19.885 1.00 21.44 O ATOM 0 H GLY A 18 -11.190 -0.626 -18.552 1.00 52.31 H new ATOM 0 HA2 GLY A 18 -12.681 -0.816 -21.065 1.00 71.32 H new ATOM 0 HA3 GLY A 18 -12.407 -2.074 -19.876 1.00 71.32 H new ATOM 290 N LEU A 19 -14.081 0.057 -18.362 1.00 1.15 N ATOM 291 CA LEU A 19 -15.342 0.383 -17.704 1.00 42.13 C ATOM 292 C LEU A 19 -16.006 1.585 -18.367 1.00 54.50 C ATOM 293 O LEU A 19 -17.232 1.656 -18.465 1.00 63.32 O ATOM 294 CB LEU A 19 -15.107 0.670 -16.220 1.00 61.31 C ATOM 295 CG LEU A 19 -16.283 1.286 -15.461 1.00 64.32 C ATOM 296 CD1 LEU A 19 -17.468 0.333 -15.449 1.00 52.44 C ATOM 297 CD2 LEU A 19 -15.871 1.645 -14.041 1.00 10.50 C ATOM 0 H LEU A 19 -13.263 0.509 -17.953 1.00 1.15 H new ATOM 0 HA LEU A 19 -16.006 -0.476 -17.800 1.00 42.13 H new ATOM 0 HB2 LEU A 19 -14.833 -0.264 -15.729 1.00 61.31 H new ATOM 0 HB3 LEU A 19 -14.252 1.340 -16.131 1.00 61.31 H new ATOM 0 HG LEU A 19 -16.583 2.200 -15.973 1.00 64.32 H new ATOM 0 HD11 LEU A 19 -18.295 0.788 -14.905 1.00 52.44 H new ATOM 0 HD12 LEU A 19 -17.778 0.125 -16.473 1.00 52.44 H new ATOM 0 HD13 LEU A 19 -17.181 -0.598 -14.961 1.00 52.44 H new ATOM 0 HD21 LEU A 19 -16.720 2.082 -13.515 1.00 10.50 H new ATOM 0 HD22 LEU A 19 -15.545 0.746 -13.519 1.00 10.50 H new ATOM 0 HD23 LEU A 19 -15.053 2.365 -14.070 1.00 10.50 H new ATOM 309 N LYS A 20 -15.190 2.529 -18.823 1.00 0.52 N ATOM 310 CA LYS A 20 -15.697 3.728 -19.480 1.00 40.21 C ATOM 311 C LYS A 20 -15.617 3.592 -20.997 1.00 44.12 C ATOM 312 O LYS A 20 -16.326 4.280 -21.730 1.00 72.53 O ATOM 313 CB LYS A 20 -14.907 4.957 -19.025 1.00 43.20 C ATOM 314 CG LYS A 20 -13.423 4.878 -19.341 1.00 72.22 C ATOM 315 CD LYS A 20 -13.043 5.817 -20.474 1.00 13.14 C ATOM 316 CE LYS A 20 -11.609 6.304 -20.337 1.00 22.25 C ATOM 317 NZ LYS A 20 -11.335 7.477 -21.212 1.00 12.02 N ATOM 0 H LYS A 20 -14.174 2.487 -18.750 1.00 0.52 H new ATOM 0 HA LYS A 20 -16.743 3.852 -19.198 1.00 40.21 H new ATOM 0 HB2 LYS A 20 -15.325 5.844 -19.502 1.00 43.20 H new ATOM 0 HB3 LYS A 20 -15.035 5.083 -17.950 1.00 43.20 H new ATOM 0 HG2 LYS A 20 -12.847 5.129 -18.451 1.00 72.22 H new ATOM 0 HG3 LYS A 20 -13.162 3.855 -19.612 1.00 72.22 H new ATOM 0 HD2 LYS A 20 -13.165 5.305 -21.429 1.00 13.14 H new ATOM 0 HD3 LYS A 20 -13.719 6.672 -20.482 1.00 13.14 H new ATOM 0 HE2 LYS A 20 -11.414 6.572 -19.299 1.00 22.25 H new ATOM 0 HE3 LYS A 20 -10.925 5.494 -20.591 1.00 22.25 H new ATOM 0 HZ1 LYS A 20 -10.347 7.778 -21.089 1.00 12.02 H new ATOM 0 HZ2 LYS A 20 -11.496 7.214 -22.205 1.00 12.02 H new ATOM 0 HZ3 LYS A 20 -11.970 8.259 -20.953 1.00 12.02 H new ATOM 331 N GLY A 21 -14.748 2.699 -21.462 1.00 2.03 N ATOM 332 CA GLY A 21 -14.592 2.488 -22.889 1.00 53.41 C ATOM 333 C GLY A 21 -15.191 1.174 -23.350 1.00 12.30 C ATOM 334 O GLY A 21 -15.030 0.783 -24.506 1.00 34.12 O ATOM 0 H GLY A 21 -14.149 2.118 -20.875 1.00 2.03 H new ATOM 0 HA2 GLY A 21 -15.065 3.308 -23.428 1.00 53.41 H new ATOM 0 HA3 GLY A 21 -13.532 2.509 -23.143 1.00 53.41 H new TER 338 GLY A 21