USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 172 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+ -167:sc= -0.0172 (180deg=-0.287) USER MOD Single : A 7 LYS NZ :NH3+ -109:sc= -0.0133 (180deg=-2.58!) USER MOD Single : A 11 LYS NZ :NH3+ 136:sc= -2.1 (180deg=-4.6!) USER MOD Single : A 16 HIS : no HD1:sc= -0.137 X(o=-0.14,f=-0.096) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -159:sc= -0.0311 (180deg=-0.271) USER MOD Single : A 22 MET CE :methyl 162:sc= 0 (180deg=-0.192) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.623 -2.843 3.483 1.00 0.00 N ATOM 2 CA GLY A 1 -15.742 -2.923 2.284 1.00 0.00 C ATOM 3 C GLY A 1 -14.729 -1.786 2.321 1.00 0.00 C ATOM 4 O GLY A 1 -13.586 -1.944 1.891 1.00 0.00 O ATOM 0 H1 GLY A 1 -17.162 -3.727 3.577 1.00 0.00 H new ATOM 0 H2 GLY A 1 -16.041 -2.700 4.333 1.00 0.00 H new ATOM 0 H3 GLY A 1 -17.282 -2.046 3.377 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -15.226 -3.883 2.262 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -16.340 -2.862 1.375 1.00 0.00 H new ATOM 10 N VAL A 2 -15.155 -0.639 2.838 1.00 0.00 N ATOM 11 CA VAL A 2 -14.278 0.522 2.927 1.00 0.00 C ATOM 12 C VAL A 2 -12.925 0.127 3.510 1.00 0.00 C ATOM 13 O VAL A 2 -11.911 0.772 3.245 1.00 0.00 O ATOM 14 CB VAL A 2 -14.920 1.597 3.804 1.00 0.00 C ATOM 15 CG1 VAL A 2 -14.022 2.835 3.837 1.00 0.00 C ATOM 16 CG2 VAL A 2 -16.287 1.975 3.227 1.00 0.00 C ATOM 0 H VAL A 2 -16.097 -0.489 3.200 1.00 0.00 H new ATOM 0 HA VAL A 2 -14.127 0.917 1.923 1.00 0.00 H new ATOM 0 HB VAL A 2 -15.044 1.212 4.816 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -14.481 3.601 4.463 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -13.048 2.567 4.247 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -13.896 3.220 2.825 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -16.746 2.742 3.851 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -16.161 2.359 2.215 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -16.928 1.094 3.204 1.00 0.00 H new ATOM 26 N VAL A 3 -12.917 -0.935 4.308 1.00 0.00 N ATOM 27 CA VAL A 3 -11.684 -1.406 4.926 1.00 0.00 C ATOM 28 C VAL A 3 -10.734 -1.973 3.875 1.00 0.00 C ATOM 29 O VAL A 3 -9.578 -1.564 3.784 1.00 0.00 O ATOM 30 CB VAL A 3 -11.998 -2.481 5.968 1.00 0.00 C ATOM 31 CG1 VAL A 3 -10.702 -2.934 6.642 1.00 0.00 C ATOM 32 CG2 VAL A 3 -12.946 -1.907 7.022 1.00 0.00 C ATOM 0 H VAL A 3 -13.745 -1.483 4.541 1.00 0.00 H new ATOM 0 HA VAL A 3 -11.201 -0.559 5.413 1.00 0.00 H new ATOM 0 HB VAL A 3 -12.470 -3.333 5.479 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -10.926 -3.700 7.384 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -10.025 -3.343 5.892 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -10.229 -2.082 7.131 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -13.170 -2.672 7.765 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -12.474 -1.055 7.510 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -13.870 -1.584 6.543 1.00 0.00 H new ATOM 42 N ASP A 4 -11.229 -2.920 3.084 1.00 0.00 N ATOM 43 CA ASP A 4 -10.410 -3.537 2.046 1.00 0.00 C ATOM 44 C ASP A 4 -9.918 -2.490 1.052 1.00 0.00 C ATOM 45 O ASP A 4 -8.827 -2.615 0.497 1.00 0.00 O ATOM 46 CB ASP A 4 -11.220 -4.605 1.306 1.00 0.00 C ATOM 47 CG ASP A 4 -12.282 -3.946 0.431 1.00 0.00 C ATOM 48 OD1 ASP A 4 -13.450 -4.060 0.764 1.00 0.00 O ATOM 49 OD2 ASP A 4 -11.911 -3.339 -0.560 1.00 0.00 O ATOM 0 H ASP A 4 -12.184 -3.274 3.140 1.00 0.00 H new ATOM 0 HA ASP A 4 -9.546 -4.000 2.523 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -10.557 -5.214 0.691 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -11.694 -5.275 2.023 1.00 0.00 H new ATOM 54 N ILE A 5 -10.727 -1.460 0.831 1.00 0.00 N ATOM 55 CA ILE A 5 -10.357 -0.404 -0.102 1.00 0.00 C ATOM 56 C ILE A 5 -9.151 0.374 0.421 1.00 0.00 C ATOM 57 O ILE A 5 -8.250 0.720 -0.342 1.00 0.00 O ATOM 58 CB ILE A 5 -11.541 0.545 -0.316 1.00 0.00 C ATOM 59 CG1 ILE A 5 -12.600 -0.157 -1.174 1.00 0.00 C ATOM 60 CG2 ILE A 5 -11.067 1.812 -1.034 1.00 0.00 C ATOM 61 CD1 ILE A 5 -13.896 0.658 -1.170 1.00 0.00 C ATOM 0 H ILE A 5 -11.634 -1.334 1.280 1.00 0.00 H new ATOM 0 HA ILE A 5 -10.089 -0.860 -1.055 1.00 0.00 H new ATOM 0 HB ILE A 5 -11.966 0.817 0.650 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -12.236 -0.273 -2.195 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -12.789 -1.159 -0.788 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -11.913 2.483 -1.184 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -10.310 2.311 -0.429 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -10.641 1.544 -2.001 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -14.645 0.154 -1.781 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -14.264 0.751 -0.148 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -13.703 1.650 -1.577 1.00 0.00 H new ATOM 73 N LEU A 6 -9.139 0.649 1.722 1.00 0.00 N ATOM 74 CA LEU A 6 -8.036 1.386 2.320 1.00 0.00 C ATOM 75 C LEU A 6 -6.779 0.522 2.369 1.00 0.00 C ATOM 76 O LEU A 6 -5.666 1.026 2.222 1.00 0.00 O ATOM 77 CB LEU A 6 -8.438 1.869 3.726 1.00 0.00 C ATOM 78 CG LEU A 6 -7.836 0.974 4.823 1.00 0.00 C ATOM 79 CD1 LEU A 6 -6.339 1.287 5.009 1.00 0.00 C ATOM 80 CD2 LEU A 6 -8.576 1.230 6.141 1.00 0.00 C ATOM 0 H LEU A 6 -9.873 0.375 2.375 1.00 0.00 H new ATOM 0 HA LEU A 6 -7.811 2.258 1.706 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -8.103 2.896 3.869 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -9.524 1.873 3.814 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.943 -0.070 4.530 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.927 0.646 5.788 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.810 1.106 4.073 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.219 2.331 5.297 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.155 0.599 6.923 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -8.467 2.278 6.422 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -9.633 0.996 6.016 1.00 0.00 H new ATOM 92 N LYS A 7 -6.962 -0.780 2.564 1.00 0.00 N ATOM 93 CA LYS A 7 -5.827 -1.693 2.615 1.00 0.00 C ATOM 94 C LYS A 7 -5.087 -1.657 1.284 1.00 0.00 C ATOM 95 O LYS A 7 -4.006 -2.230 1.143 1.00 0.00 O ATOM 96 CB LYS A 7 -6.312 -3.123 2.907 1.00 0.00 C ATOM 97 CG LYS A 7 -5.943 -3.527 4.338 1.00 0.00 C ATOM 98 CD LYS A 7 -6.822 -2.754 5.319 1.00 0.00 C ATOM 99 CE LYS A 7 -6.978 -3.552 6.616 1.00 0.00 C ATOM 100 NZ LYS A 7 -7.650 -2.706 7.643 1.00 0.00 N ATOM 0 H LYS A 7 -7.873 -1.222 2.688 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.152 -1.383 3.413 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.392 -3.183 2.772 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.863 -3.819 2.198 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.082 -4.600 4.473 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.891 -3.315 4.529 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.378 -1.781 5.531 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.800 -2.568 4.876 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -7.563 -4.453 6.433 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.001 -3.874 6.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.964 -2.443 8.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -8.023 -1.845 7.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.433 -3.239 8.074 1.00 0.00 H new ATOM 114 N GLY A 8 -5.681 -0.974 0.311 1.00 0.00 N ATOM 115 CA GLY A 8 -5.077 -0.859 -1.008 1.00 0.00 C ATOM 116 C GLY A 8 -3.774 -0.074 -0.935 1.00 0.00 C ATOM 117 O GLY A 8 -2.762 -0.474 -1.509 1.00 0.00 O ATOM 0 H GLY A 8 -6.576 -0.495 0.412 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.887 -1.852 -1.415 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.769 -0.363 -1.689 1.00 0.00 H new ATOM 121 N ALA A 9 -3.809 1.044 -0.219 1.00 0.00 N ATOM 122 CA ALA A 9 -2.627 1.883 -0.066 1.00 0.00 C ATOM 123 C ALA A 9 -1.653 1.254 0.926 1.00 0.00 C ATOM 124 O ALA A 9 -0.440 1.430 0.817 1.00 0.00 O ATOM 125 CB ALA A 9 -3.031 3.274 0.422 1.00 0.00 C ATOM 0 H ALA A 9 -4.639 1.389 0.263 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.137 1.970 -1.036 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.141 3.893 0.533 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.704 3.733 -0.303 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.537 3.189 1.384 1.00 0.00 H new ATOM 131 N ALA A 10 -2.197 0.528 1.898 1.00 0.00 N ATOM 132 CA ALA A 10 -1.371 -0.117 2.914 1.00 0.00 C ATOM 133 C ALA A 10 -0.228 -0.899 2.270 1.00 0.00 C ATOM 134 O ALA A 10 0.929 -0.759 2.665 1.00 0.00 O ATOM 135 CB ALA A 10 -2.227 -1.063 3.757 1.00 0.00 C ATOM 0 H ALA A 10 -3.199 0.372 2.004 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.946 0.658 3.552 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.604 -1.541 4.513 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.021 -0.498 4.245 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.667 -1.826 3.114 1.00 0.00 H new ATOM 141 N LYS A 11 -0.558 -1.724 1.282 1.00 0.00 N ATOM 142 CA LYS A 11 0.456 -2.520 0.600 1.00 0.00 C ATOM 143 C LYS A 11 1.550 -1.621 0.028 1.00 0.00 C ATOM 144 O LYS A 11 2.708 -2.025 -0.076 1.00 0.00 O ATOM 145 CB LYS A 11 -0.189 -3.341 -0.524 1.00 0.00 C ATOM 146 CG LYS A 11 -0.422 -2.454 -1.754 1.00 0.00 C ATOM 147 CD LYS A 11 -1.567 -3.028 -2.594 1.00 0.00 C ATOM 148 CE LYS A 11 -1.223 -4.458 -3.023 1.00 0.00 C ATOM 149 NZ LYS A 11 -1.568 -5.403 -1.923 1.00 0.00 N ATOM 0 H LYS A 11 -1.509 -1.858 0.938 1.00 0.00 H new ATOM 0 HA LYS A 11 0.908 -3.198 1.324 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.454 -4.181 -0.787 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.136 -3.760 -0.183 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.661 -1.438 -1.441 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.488 -2.398 -2.352 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.492 -3.023 -2.018 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.735 -2.405 -3.472 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.772 -4.720 -3.927 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.162 -4.532 -3.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.048 -6.236 -2.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.699 -5.703 -1.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.198 -4.930 -1.244 1.00 0.00 H new ATOM 163 N ASP A 12 1.173 -0.399 -0.340 1.00 0.00 N ATOM 164 CA ASP A 12 2.127 0.550 -0.899 1.00 0.00 C ATOM 165 C ASP A 12 3.088 1.031 0.180 1.00 0.00 C ATOM 166 O ASP A 12 4.304 1.042 -0.014 1.00 0.00 O ATOM 167 CB ASP A 12 1.366 1.739 -1.481 1.00 0.00 C ATOM 168 CG ASP A 12 2.144 2.353 -2.642 1.00 0.00 C ATOM 169 OD1 ASP A 12 2.433 1.633 -3.584 1.00 0.00 O ATOM 170 OD2 ASP A 12 2.438 3.535 -2.572 1.00 0.00 O ATOM 0 H ASP A 12 0.219 -0.046 -0.261 1.00 0.00 H new ATOM 0 HA ASP A 12 2.703 0.061 -1.684 1.00 0.00 H new ATOM 0 HB2 ASP A 12 0.383 1.417 -1.824 1.00 0.00 H new ATOM 0 HB3 ASP A 12 1.204 2.489 -0.707 1.00 0.00 H new ATOM 175 N ILE A 13 2.533 1.410 1.325 1.00 0.00 N ATOM 176 CA ILE A 13 3.347 1.868 2.440 1.00 0.00 C ATOM 177 C ILE A 13 4.425 0.838 2.735 1.00 0.00 C ATOM 178 O ILE A 13 5.470 1.153 3.302 1.00 0.00 O ATOM 179 CB ILE A 13 2.477 2.081 3.679 1.00 0.00 C ATOM 180 CG1 ILE A 13 1.512 3.243 3.427 1.00 0.00 C ATOM 181 CG2 ILE A 13 3.369 2.411 4.878 1.00 0.00 C ATOM 182 CD1 ILE A 13 0.508 3.335 4.577 1.00 0.00 C ATOM 0 H ILE A 13 1.529 1.409 1.504 1.00 0.00 H new ATOM 0 HA ILE A 13 3.813 2.817 2.175 1.00 0.00 H new ATOM 0 HB ILE A 13 1.910 1.174 3.887 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.067 4.177 3.340 1.00 0.00 H new ATOM 0 HG13 ILE A 13 0.987 3.095 2.483 1.00 0.00 H new ATOM 0 HG21 ILE A 13 2.749 2.563 5.762 1.00 0.00 H new ATOM 0 HG22 ILE A 13 4.059 1.586 5.056 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.935 3.319 4.671 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -0.178 4.163 4.396 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -0.056 2.404 4.643 1.00 0.00 H new ATOM 0 HD13 ILE A 13 1.041 3.504 5.513 1.00 0.00 H new ATOM 194 N ALA A 14 4.147 -0.404 2.355 1.00 0.00 N ATOM 195 CA ALA A 14 5.083 -1.502 2.585 1.00 0.00 C ATOM 196 C ALA A 14 5.833 -1.863 1.305 1.00 0.00 C ATOM 197 O ALA A 14 6.908 -2.464 1.355 1.00 0.00 O ATOM 198 CB ALA A 14 4.326 -2.730 3.093 1.00 0.00 C ATOM 0 H ALA A 14 3.283 -0.677 1.887 1.00 0.00 H new ATOM 0 HA ALA A 14 5.808 -1.178 3.332 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.029 -3.546 3.263 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.821 -2.485 4.028 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.588 -3.035 2.351 1.00 0.00 H new ATOM 204 N GLY A 15 5.258 -1.509 0.159 1.00 0.00 N ATOM 205 CA GLY A 15 5.879 -1.818 -1.128 1.00 0.00 C ATOM 206 C GLY A 15 6.592 -0.600 -1.702 1.00 0.00 C ATOM 207 O GLY A 15 7.809 -0.612 -1.888 1.00 0.00 O ATOM 0 H GLY A 15 4.370 -1.012 0.093 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.590 -2.635 -1.005 1.00 0.00 H new ATOM 0 HA3 GLY A 15 5.118 -2.161 -1.829 1.00 0.00 H new ATOM 211 N HIS A 16 5.829 0.450 -1.979 1.00 0.00 N ATOM 212 CA HIS A 16 6.400 1.668 -2.530 1.00 0.00 C ATOM 213 C HIS A 16 7.578 2.124 -1.678 1.00 0.00 C ATOM 214 O HIS A 16 8.591 2.592 -2.199 1.00 0.00 O ATOM 215 CB HIS A 16 5.327 2.756 -2.571 1.00 0.00 C ATOM 216 CG HIS A 16 5.961 4.096 -2.809 1.00 0.00 C ATOM 217 ND1 HIS A 16 6.784 4.348 -3.896 1.00 0.00 N ATOM 218 CD2 HIS A 16 5.895 5.270 -2.108 1.00 0.00 C ATOM 219 CE1 HIS A 16 7.176 5.633 -3.817 1.00 0.00 C ATOM 220 NE2 HIS A 16 6.663 6.242 -2.744 1.00 0.00 N ATOM 0 H HIS A 16 4.820 0.481 -1.832 1.00 0.00 H new ATOM 0 HA HIS A 16 6.757 1.476 -3.542 1.00 0.00 H new ATOM 0 HB2 HIS A 16 4.608 2.539 -3.361 1.00 0.00 H new ATOM 0 HB3 HIS A 16 4.774 2.768 -1.632 1.00 0.00 H new ATOM 0 HD2 HIS A 16 5.332 5.420 -1.199 1.00 0.00 H new ATOM 0 HE1 HIS A 16 7.826 6.113 -4.533 1.00 0.00 H new ATOM 0 HE2 HIS A 16 6.804 7.210 -2.454 1.00 0.00 H new ATOM 228 N LEU A 17 7.441 1.979 -0.366 1.00 0.00 N ATOM 229 CA LEU A 17 8.493 2.368 0.551 1.00 0.00 C ATOM 230 C LEU A 17 9.686 1.432 0.413 1.00 0.00 C ATOM 231 O LEU A 17 10.838 1.867 0.428 1.00 0.00 O ATOM 232 CB LEU A 17 7.950 2.298 1.974 1.00 0.00 C ATOM 233 CG LEU A 17 7.034 3.496 2.261 1.00 0.00 C ATOM 234 CD1 LEU A 17 7.873 4.747 2.544 1.00 0.00 C ATOM 235 CD2 LEU A 17 6.109 3.766 1.067 1.00 0.00 C ATOM 0 H LEU A 17 6.610 1.594 0.082 1.00 0.00 H new ATOM 0 HA LEU A 17 8.819 3.383 0.322 1.00 0.00 H new ATOM 0 HB2 LEU A 17 7.397 1.369 2.113 1.00 0.00 H new ATOM 0 HB3 LEU A 17 8.777 2.287 2.685 1.00 0.00 H new ATOM 0 HG LEU A 17 6.428 3.259 3.135 1.00 0.00 H new ATOM 0 HD11 LEU A 17 7.212 5.590 2.746 1.00 0.00 H new ATOM 0 HD12 LEU A 17 8.510 4.569 3.410 1.00 0.00 H new ATOM 0 HD13 LEU A 17 8.494 4.972 1.677 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.467 4.619 1.289 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.709 3.984 0.184 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.492 2.887 0.879 1.00 0.00 H new ATOM 247 N ALA A 18 9.396 0.144 0.280 1.00 0.00 N ATOM 248 CA ALA A 18 10.446 -0.859 0.142 1.00 0.00 C ATOM 249 C ALA A 18 11.147 -0.721 -1.205 1.00 0.00 C ATOM 250 O ALA A 18 12.323 -1.056 -1.339 1.00 0.00 O ATOM 251 CB ALA A 18 9.848 -2.262 0.268 1.00 0.00 C ATOM 0 H ALA A 18 8.447 -0.230 0.265 1.00 0.00 H new ATOM 0 HA ALA A 18 11.177 -0.703 0.935 1.00 0.00 H new ATOM 0 HB1 ALA A 18 10.639 -3.005 0.164 1.00 0.00 H new ATOM 0 HB2 ALA A 18 9.375 -2.370 1.244 1.00 0.00 H new ATOM 0 HB3 ALA A 18 9.104 -2.412 -0.514 1.00 0.00 H new ATOM 257 N SER A 19 10.419 -0.224 -2.201 1.00 0.00 N ATOM 258 CA SER A 19 10.983 -0.048 -3.530 1.00 0.00 C ATOM 259 C SER A 19 11.865 1.197 -3.576 1.00 0.00 C ATOM 260 O SER A 19 12.872 1.230 -4.283 1.00 0.00 O ATOM 261 CB SER A 19 9.863 0.082 -4.561 1.00 0.00 C ATOM 262 OG SER A 19 10.386 -0.178 -5.858 1.00 0.00 O ATOM 0 H SER A 19 9.444 0.061 -2.112 1.00 0.00 H new ATOM 0 HA SER A 19 11.591 -0.922 -3.764 1.00 0.00 H new ATOM 0 HB2 SER A 19 9.060 -0.619 -4.333 1.00 0.00 H new ATOM 0 HB3 SER A 19 9.433 1.083 -4.524 1.00 0.00 H new ATOM 0 HG SER A 19 9.670 -0.097 -6.522 1.00 0.00 H new ATOM 268 N LYS A 20 11.476 2.218 -2.820 1.00 0.00 N ATOM 269 CA LYS A 20 12.236 3.461 -2.783 1.00 0.00 C ATOM 270 C LYS A 20 13.697 3.192 -2.443 1.00 0.00 C ATOM 271 O LYS A 20 14.602 3.778 -3.038 1.00 0.00 O ATOM 272 CB LYS A 20 11.635 4.408 -1.752 1.00 0.00 C ATOM 273 CG LYS A 20 12.495 5.670 -1.648 1.00 0.00 C ATOM 274 CD LYS A 20 11.692 6.784 -0.970 1.00 0.00 C ATOM 275 CE LYS A 20 12.640 7.896 -0.519 1.00 0.00 C ATOM 276 NZ LYS A 20 13.400 7.443 0.681 1.00 0.00 N ATOM 0 H LYS A 20 10.645 2.210 -2.229 1.00 0.00 H new ATOM 0 HA LYS A 20 12.188 3.921 -3.770 1.00 0.00 H new ATOM 0 HB2 LYS A 20 10.617 4.673 -2.037 1.00 0.00 H new ATOM 0 HB3 LYS A 20 11.577 3.915 -0.782 1.00 0.00 H new ATOM 0 HG2 LYS A 20 13.399 5.460 -1.077 1.00 0.00 H new ATOM 0 HG3 LYS A 20 12.812 5.989 -2.641 1.00 0.00 H new ATOM 0 HD2 LYS A 20 10.949 7.183 -1.661 1.00 0.00 H new ATOM 0 HD3 LYS A 20 11.149 6.385 -0.113 1.00 0.00 H new ATOM 0 HE2 LYS A 20 13.329 8.151 -1.325 1.00 0.00 H new ATOM 0 HE3 LYS A 20 12.075 8.798 -0.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 13.763 8.271 1.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 12.772 6.896 1.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 14.197 6.845 0.382 1.00 0.00 H new ATOM 290 N VAL A 21 13.923 2.300 -1.484 1.00 0.00 N ATOM 291 CA VAL A 21 15.283 1.963 -1.075 1.00 0.00 C ATOM 292 C VAL A 21 15.947 1.067 -2.117 1.00 0.00 C ATOM 293 O VAL A 21 17.173 0.950 -2.157 1.00 0.00 O ATOM 294 CB VAL A 21 15.264 1.255 0.282 1.00 0.00 C ATOM 295 CG1 VAL A 21 14.308 0.062 0.228 1.00 0.00 C ATOM 296 CG2 VAL A 21 16.673 0.762 0.621 1.00 0.00 C ATOM 0 H VAL A 21 13.190 1.801 -0.979 1.00 0.00 H new ATOM 0 HA VAL A 21 15.857 2.886 -0.989 1.00 0.00 H new ATOM 0 HB VAL A 21 14.927 1.954 1.048 1.00 0.00 H new ATOM 0 HG11 VAL A 21 14.297 -0.440 1.196 1.00 0.00 H new ATOM 0 HG12 VAL A 21 13.304 0.411 -0.011 1.00 0.00 H new ATOM 0 HG13 VAL A 21 14.641 -0.637 -0.539 1.00 0.00 H new ATOM 0 HG21 VAL A 21 16.659 0.258 1.587 1.00 0.00 H new ATOM 0 HG22 VAL A 21 17.009 0.065 -0.147 1.00 0.00 H new ATOM 0 HG23 VAL A 21 17.355 1.611 0.664 1.00 0.00 H new ATOM 306 N MET A 22 15.133 0.439 -2.962 1.00 0.00 N ATOM 307 CA MET A 22 15.657 -0.441 -4.003 1.00 0.00 C ATOM 308 C MET A 22 14.722 -0.465 -5.208 1.00 0.00 C ATOM 309 O MET A 22 14.112 -1.491 -5.506 1.00 0.00 O ATOM 310 CB MET A 22 15.821 -1.862 -3.456 1.00 0.00 C ATOM 311 CG MET A 22 14.466 -2.372 -2.949 1.00 0.00 C ATOM 312 SD MET A 22 13.995 -3.866 -3.859 1.00 0.00 S ATOM 313 CE MET A 22 15.247 -4.967 -3.156 1.00 0.00 C ATOM 0 H MET A 22 14.116 0.522 -2.947 1.00 0.00 H new ATOM 0 HA MET A 22 16.628 -0.058 -4.317 1.00 0.00 H new ATOM 0 HB2 MET A 22 16.202 -2.522 -4.235 1.00 0.00 H new ATOM 0 HB3 MET A 22 16.551 -1.870 -2.647 1.00 0.00 H new ATOM 0 HG2 MET A 22 14.524 -2.588 -1.882 1.00 0.00 H new ATOM 0 HG3 MET A 22 13.706 -1.602 -3.077 1.00 0.00 H new ATOM 0 HE1 MET A 22 14.956 -6.004 -3.325 1.00 0.00 H new ATOM 0 HE2 MET A 22 16.208 -4.778 -3.634 1.00 0.00 H new ATOM 0 HE3 MET A 22 15.332 -4.784 -2.085 1.00 0.00 H new HETATM 323 N NH2 A 23 14.571 0.616 -5.924 1.00 0.00 N TER 326 NH2 A 23