USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 178 hydrogens (2 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+ 171:sc= -0.174 (180deg=-0.356) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 HIS : no HD1:sc= -0.273 K(o=-0.27,f=-1.3) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -161:sc=-0.00997 (180deg=-0.465) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -0.0207 K(o=-0.021,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.347 4.710 -15.606 1.00 0.00 N ATOM 2 CA GLY A 1 -10.827 4.538 -14.206 1.00 0.00 C ATOM 3 C GLY A 1 -9.819 3.707 -13.421 1.00 0.00 C ATOM 4 O GLY A 1 -10.116 3.217 -12.331 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.099 5.142 -16.180 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.509 5.326 -15.612 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.098 3.782 -16.004 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.958 5.511 -13.733 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.800 4.048 -14.202 1.00 0.00 H new ATOM 10 N VAL A 2 -8.625 3.551 -13.983 1.00 0.00 N ATOM 11 CA VAL A 2 -7.576 2.777 -13.327 1.00 0.00 C ATOM 12 C VAL A 2 -6.922 3.592 -12.216 1.00 0.00 C ATOM 13 O VAL A 2 -6.184 3.055 -11.391 1.00 0.00 O ATOM 14 CB VAL A 2 -6.519 2.362 -14.353 1.00 0.00 C ATOM 15 CG1 VAL A 2 -5.643 1.252 -13.767 1.00 0.00 C ATOM 16 CG2 VAL A 2 -7.213 1.848 -15.616 1.00 0.00 C ATOM 0 H VAL A 2 -8.360 3.947 -14.885 1.00 0.00 H new ATOM 0 HA VAL A 2 -8.026 1.887 -12.888 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.897 3.222 -14.601 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -4.891 0.958 -14.499 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -5.150 1.616 -12.866 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -6.264 0.391 -13.519 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -6.462 1.552 -16.349 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -7.835 0.988 -15.365 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.837 2.637 -16.035 1.00 0.00 H new ATOM 26 N VAL A 3 -7.200 4.892 -12.203 1.00 0.00 N ATOM 27 CA VAL A 3 -6.634 5.773 -11.188 1.00 0.00 C ATOM 28 C VAL A 3 -7.026 5.306 -9.790 1.00 0.00 C ATOM 29 O VAL A 3 -6.185 5.223 -8.894 1.00 0.00 O ATOM 30 CB VAL A 3 -7.124 7.201 -11.410 1.00 0.00 C ATOM 31 CG1 VAL A 3 -6.184 8.185 -10.709 1.00 0.00 C ATOM 32 CG2 VAL A 3 -7.156 7.503 -12.909 1.00 0.00 C ATOM 0 H VAL A 3 -7.809 5.355 -12.878 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.548 5.744 -11.272 1.00 0.00 H new ATOM 0 HB VAL A 3 -8.127 7.306 -10.997 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.537 9.203 -10.870 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.166 7.972 -9.640 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.179 8.081 -11.117 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.506 8.523 -13.067 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.154 7.395 -13.323 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.831 6.807 -13.406 1.00 0.00 H new ATOM 42 N ASP A 4 -8.307 5.005 -9.611 1.00 0.00 N ATOM 43 CA ASP A 4 -8.802 4.548 -8.317 1.00 0.00 C ATOM 44 C ASP A 4 -8.055 3.295 -7.868 1.00 0.00 C ATOM 45 O ASP A 4 -7.617 3.200 -6.721 1.00 0.00 O ATOM 46 CB ASP A 4 -10.300 4.247 -8.409 1.00 0.00 C ATOM 47 CG ASP A 4 -10.890 4.118 -7.009 1.00 0.00 C ATOM 48 OD1 ASP A 4 -11.037 5.136 -6.353 1.00 0.00 O ATOM 49 OD2 ASP A 4 -11.190 3.004 -6.615 1.00 0.00 O ATOM 0 H ASP A 4 -9.018 5.068 -10.340 1.00 0.00 H new ATOM 0 HA ASP A 4 -8.634 5.338 -7.585 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -10.807 5.043 -8.955 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -10.461 3.325 -8.967 1.00 0.00 H new ATOM 54 N ILE A 5 -7.914 2.337 -8.778 1.00 0.00 N ATOM 55 CA ILE A 5 -7.218 1.095 -8.463 1.00 0.00 C ATOM 56 C ILE A 5 -5.774 1.376 -8.059 1.00 0.00 C ATOM 57 O ILE A 5 -5.290 0.861 -7.051 1.00 0.00 O ATOM 58 CB ILE A 5 -7.237 0.163 -9.678 1.00 0.00 C ATOM 59 CG1 ILE A 5 -8.686 -0.138 -10.066 1.00 0.00 C ATOM 60 CG2 ILE A 5 -6.521 -1.145 -9.331 1.00 0.00 C ATOM 61 CD1 ILE A 5 -8.712 -0.885 -11.401 1.00 0.00 C ATOM 0 H ILE A 5 -8.269 2.396 -9.732 1.00 0.00 H new ATOM 0 HA ILE A 5 -7.730 0.616 -7.628 1.00 0.00 H new ATOM 0 HB ILE A 5 -6.728 0.645 -10.513 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -9.164 -0.738 -9.292 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -9.253 0.790 -10.145 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -6.535 -1.808 -10.196 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -5.489 -0.932 -9.053 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -7.029 -1.627 -8.496 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -9.744 -1.100 -11.678 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -8.250 -0.268 -12.172 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -8.160 -1.820 -11.306 1.00 0.00 H new ATOM 73 N LEU A 6 -5.092 2.194 -8.853 1.00 0.00 N ATOM 74 CA LEU A 6 -3.702 2.536 -8.571 1.00 0.00 C ATOM 75 C LEU A 6 -3.587 3.207 -7.203 1.00 0.00 C ATOM 76 O LEU A 6 -2.636 2.965 -6.461 1.00 0.00 O ATOM 77 CB LEU A 6 -3.167 3.476 -9.663 1.00 0.00 C ATOM 78 CG LEU A 6 -1.669 3.226 -9.904 1.00 0.00 C ATOM 79 CD1 LEU A 6 -0.905 3.333 -8.581 1.00 0.00 C ATOM 80 CD2 LEU A 6 -1.458 1.830 -10.513 1.00 0.00 C ATOM 0 H LEU A 6 -5.475 2.630 -9.692 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.109 1.622 -8.561 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -3.721 3.320 -10.589 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.326 4.513 -9.368 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.293 3.977 -10.599 1.00 0.00 H new ATOM 0 HD11 LEU A 6 0.156 3.155 -8.758 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.041 4.330 -8.162 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -1.286 2.590 -7.880 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.394 1.663 -10.680 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.841 1.073 -9.829 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.989 1.763 -11.463 1.00 0.00 H new ATOM 92 N LYS A 7 -4.564 4.046 -6.876 1.00 0.00 N ATOM 93 CA LYS A 7 -4.563 4.739 -5.598 1.00 0.00 C ATOM 94 C LYS A 7 -4.773 3.746 -4.458 1.00 0.00 C ATOM 95 O LYS A 7 -4.207 3.898 -3.376 1.00 0.00 O ATOM 96 CB LYS A 7 -5.667 5.790 -5.593 1.00 0.00 C ATOM 97 CG LYS A 7 -5.280 6.984 -4.703 1.00 0.00 C ATOM 98 CD LYS A 7 -5.333 6.589 -3.214 1.00 0.00 C ATOM 99 CE LYS A 7 -3.914 6.519 -2.637 1.00 0.00 C ATOM 100 NZ LYS A 7 -3.420 7.898 -2.366 1.00 0.00 N ATOM 0 H LYS A 7 -5.361 4.260 -7.476 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.600 5.228 -5.454 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.852 6.134 -6.611 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.595 5.347 -5.232 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.277 7.326 -4.959 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.957 7.818 -4.888 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.925 7.316 -2.658 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -5.827 5.624 -3.103 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.912 5.933 -1.718 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.249 6.014 -3.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.458 7.851 -1.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.407 8.443 -3.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.050 8.364 -1.682 1.00 0.00 H new ATOM 114 N GLY A 8 -5.589 2.729 -4.713 1.00 0.00 N ATOM 115 CA GLY A 8 -5.866 1.716 -3.706 1.00 0.00 C ATOM 116 C GLY A 8 -4.626 0.875 -3.425 1.00 0.00 C ATOM 117 O GLY A 8 -4.472 0.321 -2.338 1.00 0.00 O ATOM 0 H GLY A 8 -6.067 2.586 -5.603 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.202 2.194 -2.786 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.678 1.072 -4.045 1.00 0.00 H new ATOM 121 N ALA A 9 -3.741 0.787 -4.413 1.00 0.00 N ATOM 122 CA ALA A 9 -2.515 0.011 -4.260 1.00 0.00 C ATOM 123 C ALA A 9 -1.517 0.750 -3.373 1.00 0.00 C ATOM 124 O ALA A 9 -0.708 0.130 -2.683 1.00 0.00 O ATOM 125 CB ALA A 9 -1.888 -0.249 -5.631 1.00 0.00 C ATOM 0 H ALA A 9 -3.848 1.239 -5.321 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.766 -0.939 -3.789 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.973 -0.829 -5.509 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.590 -0.805 -6.252 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -1.654 0.702 -6.110 1.00 0.00 H new ATOM 131 N ALA A 10 -1.577 2.076 -3.402 1.00 0.00 N ATOM 132 CA ALA A 10 -0.670 2.893 -2.603 1.00 0.00 C ATOM 133 C ALA A 10 -0.700 2.469 -1.137 1.00 0.00 C ATOM 134 O ALA A 10 0.267 2.676 -0.403 1.00 0.00 O ATOM 135 CB ALA A 10 -1.061 4.368 -2.716 1.00 0.00 C ATOM 0 H ALA A 10 -2.240 2.607 -3.967 1.00 0.00 H new ATOM 0 HA ALA A 10 0.341 2.751 -2.985 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.380 4.972 -2.117 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.002 4.681 -3.758 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.080 4.503 -2.353 1.00 0.00 H new ATOM 141 N LYS A 11 -1.814 1.880 -0.712 1.00 0.00 N ATOM 142 CA LYS A 11 -1.949 1.440 0.673 1.00 0.00 C ATOM 143 C LYS A 11 -1.101 0.196 0.931 1.00 0.00 C ATOM 144 O LYS A 11 -0.605 -0.008 2.039 1.00 0.00 O ATOM 145 CB LYS A 11 -3.419 1.145 0.991 1.00 0.00 C ATOM 146 CG LYS A 11 -3.796 -0.250 0.482 1.00 0.00 C ATOM 147 CD LYS A 11 -5.317 -0.345 0.324 1.00 0.00 C ATOM 148 CE LYS A 11 -5.983 -0.184 1.690 1.00 0.00 C ATOM 149 NZ LYS A 11 -7.429 -0.531 1.581 1.00 0.00 N ATOM 0 H LYS A 11 -2.628 1.698 -1.299 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.596 2.241 1.323 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.586 1.206 2.066 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.058 1.896 0.526 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.308 -0.444 -0.473 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.444 -1.010 1.180 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.671 0.428 -0.358 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.588 -1.306 -0.114 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.497 -0.829 2.422 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.869 0.841 2.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.883 -0.422 2.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.887 0.102 0.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.527 -1.516 1.262 1.00 0.00 H new ATOM 163 N ASP A 12 -0.940 -0.632 -0.096 1.00 0.00 N ATOM 164 CA ASP A 12 -0.151 -1.851 0.037 1.00 0.00 C ATOM 165 C ASP A 12 1.274 -1.521 0.471 1.00 0.00 C ATOM 166 O ASP A 12 1.730 -1.962 1.525 1.00 0.00 O ATOM 167 CB ASP A 12 -0.118 -2.603 -1.295 1.00 0.00 C ATOM 168 CG ASP A 12 0.398 -4.022 -1.078 1.00 0.00 C ATOM 169 OD1 ASP A 12 0.190 -4.847 -1.952 1.00 0.00 O ATOM 170 OD2 ASP A 12 0.993 -4.262 -0.040 1.00 0.00 O ATOM 0 H ASP A 12 -1.341 -0.483 -1.022 1.00 0.00 H new ATOM 0 HA ASP A 12 -0.616 -2.480 0.796 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.117 -2.633 -1.731 1.00 0.00 H new ATOM 0 HB3 ASP A 12 0.523 -2.078 -2.003 1.00 0.00 H new ATOM 175 N ILE A 13 1.970 -0.740 -0.348 1.00 0.00 N ATOM 176 CA ILE A 13 3.342 -0.356 -0.038 1.00 0.00 C ATOM 177 C ILE A 13 3.408 0.340 1.317 1.00 0.00 C ATOM 178 O ILE A 13 4.372 0.174 2.065 1.00 0.00 O ATOM 179 CB ILE A 13 3.886 0.582 -1.122 1.00 0.00 C ATOM 180 CG1 ILE A 13 3.502 0.047 -2.515 1.00 0.00 C ATOM 181 CG2 ILE A 13 5.411 0.660 -1.005 1.00 0.00 C ATOM 182 CD1 ILE A 13 2.237 0.751 -3.017 1.00 0.00 C ATOM 0 H ILE A 13 1.610 -0.363 -1.225 1.00 0.00 H new ATOM 0 HA ILE A 13 3.951 -1.259 -0.003 1.00 0.00 H new ATOM 0 HB ILE A 13 3.457 1.575 -0.990 1.00 0.00 H new ATOM 0 HG12 ILE A 13 4.321 0.211 -3.215 1.00 0.00 H new ATOM 0 HG13 ILE A 13 3.334 -1.029 -2.467 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.801 1.326 -1.774 1.00 0.00 H new ATOM 0 HG22 ILE A 13 5.681 1.044 -0.021 1.00 0.00 H new ATOM 0 HG23 ILE A 13 5.837 -0.335 -1.136 1.00 0.00 H new ATOM 0 HD11 ILE A 13 1.973 0.366 -4.002 1.00 0.00 H new ATOM 0 HD12 ILE A 13 1.417 0.565 -2.323 1.00 0.00 H new ATOM 0 HD13 ILE A 13 2.419 1.824 -3.083 1.00 0.00 H new ATOM 194 N ALA A 14 2.378 1.120 1.627 1.00 0.00 N ATOM 195 CA ALA A 14 2.328 1.838 2.895 1.00 0.00 C ATOM 196 C ALA A 14 2.025 0.881 4.044 1.00 0.00 C ATOM 197 O ALA A 14 2.520 1.055 5.156 1.00 0.00 O ATOM 198 CB ALA A 14 1.253 2.924 2.837 1.00 0.00 C ATOM 0 H ALA A 14 1.571 1.271 1.022 1.00 0.00 H new ATOM 0 HA ALA A 14 3.301 2.297 3.068 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.222 3.456 3.788 1.00 0.00 H new ATOM 0 HB2 ALA A 14 1.487 3.625 2.036 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.283 2.466 2.646 1.00 0.00 H new ATOM 204 N GLY A 15 1.203 -0.127 3.767 1.00 0.00 N ATOM 205 CA GLY A 15 0.836 -1.106 4.785 1.00 0.00 C ATOM 206 C GLY A 15 1.867 -2.227 4.861 1.00 0.00 C ATOM 207 O GLY A 15 1.729 -3.156 5.658 1.00 0.00 O ATOM 0 H GLY A 15 0.781 -0.287 2.852 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.755 -0.615 5.755 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.145 -1.524 4.556 1.00 0.00 H new ATOM 211 N HIS A 16 2.898 -2.138 4.028 1.00 0.00 N ATOM 212 CA HIS A 16 3.945 -3.153 4.011 1.00 0.00 C ATOM 213 C HIS A 16 4.941 -2.918 5.143 1.00 0.00 C ATOM 214 O HIS A 16 5.179 -3.801 5.966 1.00 0.00 O ATOM 215 CB HIS A 16 4.674 -3.131 2.669 1.00 0.00 C ATOM 216 CG HIS A 16 5.285 -4.480 2.400 1.00 0.00 C ATOM 217 ND1 HIS A 16 6.016 -5.164 3.359 1.00 0.00 N ATOM 218 CD2 HIS A 16 5.282 -5.284 1.287 1.00 0.00 C ATOM 219 CE1 HIS A 16 6.419 -6.325 2.810 1.00 0.00 C ATOM 220 NE2 HIS A 16 5.999 -6.448 1.548 1.00 0.00 N ATOM 0 H HIS A 16 3.031 -1.379 3.360 1.00 0.00 H new ATOM 0 HA HIS A 16 3.480 -4.129 4.152 1.00 0.00 H new ATOM 0 HB2 HIS A 16 3.979 -2.871 1.871 1.00 0.00 H new ATOM 0 HB3 HIS A 16 5.450 -2.365 2.678 1.00 0.00 H new ATOM 0 HD2 HIS A 16 4.797 -5.049 0.351 1.00 0.00 H new ATOM 0 HE1 HIS A 16 7.010 -7.067 3.327 1.00 0.00 H new ATOM 0 HE2 HIS A 16 6.168 -7.228 0.912 1.00 0.00 H new ATOM 228 N LEU A 17 5.520 -1.721 5.176 1.00 0.00 N ATOM 229 CA LEU A 17 6.484 -1.377 6.204 1.00 0.00 C ATOM 230 C LEU A 17 5.857 -1.487 7.590 1.00 0.00 C ATOM 231 O LEU A 17 6.515 -1.890 8.549 1.00 0.00 O ATOM 232 CB LEU A 17 6.980 0.050 5.972 1.00 0.00 C ATOM 233 CG LEU A 17 5.798 1.028 6.008 1.00 0.00 C ATOM 234 CD1 LEU A 17 5.776 1.768 7.349 1.00 0.00 C ATOM 235 CD2 LEU A 17 5.935 2.047 4.871 1.00 0.00 C ATOM 0 H LEU A 17 5.336 -0.978 4.502 1.00 0.00 H new ATOM 0 HA LEU A 17 7.321 -2.073 6.150 1.00 0.00 H new ATOM 0 HB2 LEU A 17 7.709 0.319 6.736 1.00 0.00 H new ATOM 0 HB3 LEU A 17 7.488 0.116 5.010 1.00 0.00 H new ATOM 0 HG LEU A 17 4.871 0.468 5.887 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.935 2.461 7.368 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.672 1.048 8.160 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.706 2.323 7.474 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.094 2.740 4.900 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.866 2.601 4.990 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.943 1.525 3.914 1.00 0.00 H new ATOM 247 N ALA A 18 4.581 -1.127 7.688 1.00 0.00 N ATOM 248 CA ALA A 18 3.876 -1.191 8.962 1.00 0.00 C ATOM 249 C ALA A 18 3.864 -2.620 9.495 1.00 0.00 C ATOM 250 O ALA A 18 4.069 -2.851 10.687 1.00 0.00 O ATOM 251 CB ALA A 18 2.439 -0.694 8.790 1.00 0.00 C ATOM 0 H ALA A 18 4.018 -0.791 6.907 1.00 0.00 H new ATOM 0 HA ALA A 18 4.396 -0.553 9.677 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.919 -0.745 9.747 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.450 0.338 8.438 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.922 -1.320 8.062 1.00 0.00 H new ATOM 257 N SER A 19 3.619 -3.575 8.604 1.00 0.00 N ATOM 258 CA SER A 19 3.582 -4.978 8.992 1.00 0.00 C ATOM 259 C SER A 19 4.950 -5.430 9.496 1.00 0.00 C ATOM 260 O SER A 19 5.047 -6.258 10.402 1.00 0.00 O ATOM 261 CB SER A 19 3.157 -5.833 7.795 1.00 0.00 C ATOM 262 OG SER A 19 1.772 -6.134 7.901 1.00 0.00 O ATOM 0 H SER A 19 3.444 -3.403 7.614 1.00 0.00 H new ATOM 0 HA SER A 19 2.859 -5.100 9.798 1.00 0.00 H new ATOM 0 HB2 SER A 19 3.355 -5.301 6.865 1.00 0.00 H new ATOM 0 HB3 SER A 19 3.740 -6.754 7.766 1.00 0.00 H new ATOM 0 HG SER A 19 1.496 -6.680 7.135 1.00 0.00 H new ATOM 268 N LYS A 20 6.004 -4.882 8.900 1.00 0.00 N ATOM 269 CA LYS A 20 7.361 -5.237 9.292 1.00 0.00 C ATOM 270 C LYS A 20 7.624 -4.851 10.746 1.00 0.00 C ATOM 271 O LYS A 20 8.127 -5.655 11.530 1.00 0.00 O ATOM 272 CB LYS A 20 8.366 -4.531 8.384 1.00 0.00 C ATOM 273 CG LYS A 20 9.705 -5.281 8.403 1.00 0.00 C ATOM 274 CD LYS A 20 9.705 -6.374 7.329 1.00 0.00 C ATOM 275 CE LYS A 20 10.824 -7.376 7.618 1.00 0.00 C ATOM 276 NZ LYS A 20 12.104 -6.643 7.830 1.00 0.00 N ATOM 0 H LYS A 20 5.945 -4.195 8.149 1.00 0.00 H new ATOM 0 HA LYS A 20 7.475 -6.316 9.192 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.980 -4.485 7.366 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.510 -3.503 8.717 1.00 0.00 H new ATOM 0 HG2 LYS A 20 10.525 -4.585 8.226 1.00 0.00 H new ATOM 0 HG3 LYS A 20 9.870 -5.724 9.385 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.742 -6.884 7.314 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.846 -5.930 6.344 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.580 -7.966 8.501 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.925 -8.074 6.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 12.903 -7.297 7.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 12.180 -5.869 7.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 12.124 -6.250 8.793 1.00 0.00 H new ATOM 290 N VAL A 21 7.282 -3.616 11.096 1.00 0.00 N ATOM 291 CA VAL A 21 7.487 -3.134 12.457 1.00 0.00 C ATOM 292 C VAL A 21 6.984 -4.157 13.471 1.00 0.00 C ATOM 293 O VAL A 21 7.471 -4.216 14.601 1.00 0.00 O ATOM 294 CB VAL A 21 6.749 -1.810 12.658 1.00 0.00 C ATOM 295 CG1 VAL A 21 6.902 -1.354 14.109 1.00 0.00 C ATOM 296 CG2 VAL A 21 7.343 -0.751 11.726 1.00 0.00 C ATOM 0 H VAL A 21 6.865 -2.935 10.462 1.00 0.00 H new ATOM 0 HA VAL A 21 8.555 -2.982 12.611 1.00 0.00 H new ATOM 0 HB VAL A 21 5.692 -1.945 12.431 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.376 -0.410 14.251 1.00 0.00 H new ATOM 0 HG12 VAL A 21 6.481 -2.108 14.774 1.00 0.00 H new ATOM 0 HG13 VAL A 21 7.959 -1.218 14.338 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.818 0.194 11.868 1.00 0.00 H new ATOM 0 HG22 VAL A 21 8.400 -0.617 11.955 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.234 -1.075 10.691 1.00 0.00 H new ATOM 306 N MET A 22 6.008 -4.958 13.060 1.00 0.00 N ATOM 307 CA MET A 22 5.445 -5.975 13.942 1.00 0.00 C ATOM 308 C MET A 22 6.357 -7.196 14.005 1.00 0.00 C ATOM 309 O MET A 22 6.806 -7.591 15.081 1.00 0.00 O ATOM 310 CB MET A 22 4.062 -6.393 13.438 1.00 0.00 C ATOM 311 CG MET A 22 3.198 -5.147 13.234 1.00 0.00 C ATOM 312 SD MET A 22 1.463 -5.639 13.069 1.00 0.00 S ATOM 313 CE MET A 22 0.738 -4.201 13.897 1.00 0.00 C ATOM 0 H MET A 22 5.592 -4.925 12.129 1.00 0.00 H new ATOM 0 HA MET A 22 5.355 -5.553 14.943 1.00 0.00 H new ATOM 0 HB2 MET A 22 4.155 -6.942 12.501 1.00 0.00 H new ATOM 0 HB3 MET A 22 3.589 -7.064 14.155 1.00 0.00 H new ATOM 0 HG2 MET A 22 3.316 -4.467 14.078 1.00 0.00 H new ATOM 0 HG3 MET A 22 3.521 -4.609 12.343 1.00 0.00 H new ATOM 0 HE1 MET A 22 -0.348 -4.297 13.909 1.00 0.00 H new ATOM 0 HE2 MET A 22 1.109 -4.145 14.920 1.00 0.00 H new ATOM 0 HE3 MET A 22 1.016 -3.294 13.360 1.00 0.00 H new ATOM 323 N ASN A 23 6.625 -7.790 12.848 1.00 0.00 N ATOM 324 CA ASN A 23 7.485 -8.965 12.785 1.00 0.00 C ATOM 325 C ASN A 23 8.923 -8.596 13.136 1.00 0.00 C ATOM 326 O ASN A 23 9.747 -9.472 13.398 1.00 0.00 O ATOM 327 CB ASN A 23 7.440 -9.573 11.382 1.00 0.00 C ATOM 328 CG ASN A 23 6.052 -10.139 11.104 1.00 0.00 C ATOM 329 OD1 ASN A 23 5.297 -10.422 12.035 1.00 0.00 O ATOM 330 ND2 ASN A 23 5.667 -10.321 9.870 1.00 0.00 N ATOM 0 H ASN A 23 6.262 -7.480 11.947 1.00 0.00 H new ATOM 0 HA ASN A 23 7.122 -9.696 13.508 1.00 0.00 H new ATOM 0 HB2 ASN A 23 7.688 -8.814 10.640 1.00 0.00 H new ATOM 0 HB3 ASN A 23 8.188 -10.361 11.294 1.00 0.00 H new ATOM 0 HD21 ASN A 23 4.739 -10.698 9.676 1.00 0.00 H new ATOM 0 HD22 ASN A 23 6.294 -10.086 9.100 1.00 0.00 H new HETATM 337 N NH2 A 24 9.276 -7.340 13.156 1.00 0.00 N TER 340 NH2 A 24