USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 202 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+ 166:sc= -0.113 (180deg=-0.349) USER MOD Single : A 7 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.00824) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 HIS : no HE2:sc= -4.94! C(o=-4.9!,f=-8.6!) USER MOD Single : A 19 SER OG : rot -86:sc= 0.54 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.415 18.584 5.146 1.00 0.00 N ATOM 2 CA GLY A 1 -3.471 17.487 4.791 1.00 0.00 C ATOM 3 C GLY A 1 -4.213 16.406 4.014 1.00 0.00 C ATOM 4 O GLY A 1 -3.800 15.246 3.997 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.981 19.196 5.866 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.629 19.146 4.297 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.295 18.177 5.523 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.649 17.880 4.192 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.033 17.064 5.695 1.00 0.00 H new ATOM 10 N VAL A 2 -5.310 16.792 3.371 1.00 0.00 N ATOM 11 CA VAL A 2 -6.103 15.845 2.596 1.00 0.00 C ATOM 12 C VAL A 2 -5.219 15.097 1.598 1.00 0.00 C ATOM 13 O VAL A 2 -5.116 13.870 1.646 1.00 0.00 O ATOM 14 CB VAL A 2 -7.224 16.584 1.848 1.00 0.00 C ATOM 15 CG1 VAL A 2 -8.503 16.568 2.690 1.00 0.00 C ATOM 16 CG2 VAL A 2 -6.805 18.035 1.597 1.00 0.00 C ATOM 0 H VAL A 2 -5.668 17.747 3.371 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.546 15.122 3.281 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.407 16.086 0.896 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -9.296 17.093 2.157 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -8.807 15.537 2.870 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.317 17.063 3.643 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.601 18.557 1.067 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -6.619 18.530 2.550 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -5.896 18.052 0.995 1.00 0.00 H new ATOM 26 N VAL A 3 -4.587 15.841 0.697 1.00 0.00 N ATOM 27 CA VAL A 3 -3.718 15.235 -0.305 1.00 0.00 C ATOM 28 C VAL A 3 -2.609 14.424 0.360 1.00 0.00 C ATOM 29 O VAL A 3 -2.145 13.424 -0.186 1.00 0.00 O ATOM 30 CB VAL A 3 -3.098 16.321 -1.184 1.00 0.00 C ATOM 31 CG1 VAL A 3 -2.382 15.672 -2.369 1.00 0.00 C ATOM 32 CG2 VAL A 3 -4.200 17.248 -1.702 1.00 0.00 C ATOM 0 H VAL A 3 -4.659 16.857 0.640 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.320 14.567 -0.920 1.00 0.00 H new ATOM 0 HB VAL A 3 -2.382 16.897 -0.598 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.940 16.447 -2.996 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.597 15.010 -2.002 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.098 15.096 -2.955 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -3.759 18.023 -2.329 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.915 16.671 -2.288 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.712 17.712 -0.859 1.00 0.00 H new ATOM 42 N ASP A 4 -2.188 14.866 1.540 1.00 0.00 N ATOM 43 CA ASP A 4 -1.129 14.176 2.271 1.00 0.00 C ATOM 44 C ASP A 4 -1.620 12.829 2.792 1.00 0.00 C ATOM 45 O ASP A 4 -0.860 11.862 2.854 1.00 0.00 O ATOM 46 CB ASP A 4 -0.659 15.037 3.445 1.00 0.00 C ATOM 47 CG ASP A 4 0.578 14.417 4.085 1.00 0.00 C ATOM 48 OD1 ASP A 4 1.646 14.546 3.511 1.00 0.00 O ATOM 49 OD2 ASP A 4 0.438 13.819 5.140 1.00 0.00 O ATOM 0 H ASP A 4 -2.560 15.692 2.009 1.00 0.00 H new ATOM 0 HA ASP A 4 -0.297 14.005 1.587 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -0.433 16.046 3.099 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -1.455 15.125 4.184 1.00 0.00 H new ATOM 54 N ILE A 5 -2.894 12.772 3.170 1.00 0.00 N ATOM 55 CA ILE A 5 -3.473 11.538 3.690 1.00 0.00 C ATOM 56 C ILE A 5 -3.896 10.614 2.552 1.00 0.00 C ATOM 57 O ILE A 5 -3.818 9.391 2.673 1.00 0.00 O ATOM 58 CB ILE A 5 -4.686 11.861 4.564 1.00 0.00 C ATOM 59 CG1 ILE A 5 -4.235 12.663 5.787 1.00 0.00 C ATOM 60 CG2 ILE A 5 -5.346 10.560 5.025 1.00 0.00 C ATOM 61 CD1 ILE A 5 -5.452 13.299 6.459 1.00 0.00 C ATOM 0 H ILE A 5 -3.541 13.560 3.126 1.00 0.00 H new ATOM 0 HA ILE A 5 -2.716 11.030 4.287 1.00 0.00 H new ATOM 0 HB ILE A 5 -5.402 12.447 3.987 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -3.717 12.012 6.491 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -3.527 13.436 5.487 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -6.210 10.791 5.648 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -5.668 9.987 4.155 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.630 9.973 5.601 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -5.130 13.870 7.330 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -5.951 13.964 5.754 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -6.144 12.518 6.773 1.00 0.00 H new ATOM 73 N LEU A 6 -4.344 11.204 1.449 1.00 0.00 N ATOM 74 CA LEU A 6 -4.779 10.424 0.299 1.00 0.00 C ATOM 75 C LEU A 6 -3.649 9.524 -0.196 1.00 0.00 C ATOM 76 O LEU A 6 -3.829 8.316 -0.353 1.00 0.00 O ATOM 77 CB LEU A 6 -5.220 11.373 -0.820 1.00 0.00 C ATOM 78 CG LEU A 6 -6.710 11.712 -0.665 1.00 0.00 C ATOM 79 CD1 LEU A 6 -6.998 13.068 -1.311 1.00 0.00 C ATOM 80 CD2 LEU A 6 -7.558 10.635 -1.351 1.00 0.00 C ATOM 0 H LEU A 6 -4.415 12.214 1.328 1.00 0.00 H new ATOM 0 HA LEU A 6 -5.617 9.793 0.594 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -4.626 12.286 -0.789 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.043 10.911 -1.791 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.960 11.752 0.395 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -8.056 13.307 -1.200 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.399 13.838 -0.824 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.745 13.028 -2.370 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.615 10.878 -1.239 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.305 10.593 -2.410 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -7.358 9.667 -0.892 1.00 0.00 H new ATOM 92 N LYS A 7 -2.488 10.120 -0.443 1.00 0.00 N ATOM 93 CA LYS A 7 -1.339 9.361 -0.922 1.00 0.00 C ATOM 94 C LYS A 7 -0.894 8.342 0.125 1.00 0.00 C ATOM 95 O LYS A 7 -0.657 7.176 -0.192 1.00 0.00 O ATOM 96 CB LYS A 7 -0.184 10.316 -1.246 1.00 0.00 C ATOM 97 CG LYS A 7 0.374 10.013 -2.641 1.00 0.00 C ATOM 98 CD LYS A 7 -0.462 10.744 -3.681 1.00 0.00 C ATOM 99 CE LYS A 7 0.154 12.116 -3.968 1.00 0.00 C ATOM 100 NZ LYS A 7 1.292 11.961 -4.918 1.00 0.00 N ATOM 0 H LYS A 7 -2.318 11.118 -0.321 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.628 8.825 -1.826 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.532 11.348 -1.201 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.604 10.212 -0.500 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.415 10.328 -2.706 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.354 8.940 -2.829 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.512 10.158 -4.599 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.484 10.862 -3.322 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.598 12.783 -4.390 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.500 12.572 -3.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.912 12.794 -4.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 1.834 11.108 -4.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 0.926 11.873 -5.887 1.00 0.00 H new ATOM 114 N GLY A 8 -0.785 8.790 1.371 1.00 0.00 N ATOM 115 CA GLY A 8 -0.368 7.908 2.455 1.00 0.00 C ATOM 116 C GLY A 8 -1.347 6.754 2.629 1.00 0.00 C ATOM 117 O GLY A 8 -0.997 5.704 3.168 1.00 0.00 O ATOM 0 H GLY A 8 -0.978 9.751 1.654 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.628 7.516 2.247 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.300 8.475 3.384 1.00 0.00 H new ATOM 121 N ALA A 9 -2.575 6.958 2.171 1.00 0.00 N ATOM 122 CA ALA A 9 -3.604 5.930 2.281 1.00 0.00 C ATOM 123 C ALA A 9 -3.235 4.709 1.443 1.00 0.00 C ATOM 124 O ALA A 9 -3.430 3.571 1.869 1.00 0.00 O ATOM 125 CB ALA A 9 -4.950 6.485 1.812 1.00 0.00 C ATOM 0 H ALA A 9 -2.883 7.821 1.722 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.679 5.630 3.326 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.712 5.711 1.897 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.228 7.338 2.431 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.870 6.802 0.772 1.00 0.00 H new ATOM 131 N ALA A 10 -2.703 4.955 0.251 1.00 0.00 N ATOM 132 CA ALA A 10 -2.312 3.866 -0.639 1.00 0.00 C ATOM 133 C ALA A 10 -1.325 2.934 0.055 1.00 0.00 C ATOM 134 O ALA A 10 -1.235 1.752 -0.277 1.00 0.00 O ATOM 135 CB ALA A 10 -1.674 4.434 -1.908 1.00 0.00 C ATOM 0 H ALA A 10 -2.533 5.890 -0.120 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.205 3.299 -0.903 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.385 3.616 -2.567 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.391 5.076 -2.420 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -0.791 5.015 -1.642 1.00 0.00 H new ATOM 141 N LYS A 11 -0.585 3.474 1.019 1.00 0.00 N ATOM 142 CA LYS A 11 0.393 2.682 1.752 1.00 0.00 C ATOM 143 C LYS A 11 -0.298 1.618 2.601 1.00 0.00 C ATOM 144 O LYS A 11 0.263 0.552 2.854 1.00 0.00 O ATOM 145 CB LYS A 11 1.229 3.589 2.644 1.00 0.00 C ATOM 146 CG LYS A 11 2.591 2.944 2.912 1.00 0.00 C ATOM 147 CD LYS A 11 3.406 3.840 3.846 1.00 0.00 C ATOM 148 CE LYS A 11 4.802 3.242 4.040 1.00 0.00 C ATOM 149 NZ LYS A 11 5.696 4.258 4.662 1.00 0.00 N ATOM 0 H LYS A 11 -0.644 4.450 1.308 1.00 0.00 H new ATOM 0 HA LYS A 11 1.041 2.183 1.032 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.364 4.559 2.166 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.709 3.767 3.586 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.457 1.960 3.361 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.126 2.797 1.974 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.484 4.844 3.428 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.902 3.934 4.808 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.745 2.356 4.673 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.209 2.923 3.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.644 3.852 4.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.759 5.091 4.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.310 4.542 5.585 1.00 0.00 H new ATOM 163 N ASP A 12 -1.517 1.916 3.039 1.00 0.00 N ATOM 164 CA ASP A 12 -2.274 0.978 3.860 1.00 0.00 C ATOM 165 C ASP A 12 -2.816 -0.166 3.008 1.00 0.00 C ATOM 166 O ASP A 12 -2.872 -1.312 3.454 1.00 0.00 O ATOM 167 CB ASP A 12 -3.435 1.701 4.544 1.00 0.00 C ATOM 168 CG ASP A 12 -4.266 0.709 5.350 1.00 0.00 C ATOM 169 OD1 ASP A 12 -3.783 -0.387 5.582 1.00 0.00 O ATOM 170 OD2 ASP A 12 -5.374 1.060 5.722 1.00 0.00 O ATOM 0 H ASP A 12 -1.999 2.793 2.841 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.606 0.567 4.617 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -3.051 2.483 5.199 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -4.061 2.189 3.797 1.00 0.00 H new ATOM 175 N ILE A 13 -3.215 0.154 1.781 1.00 0.00 N ATOM 176 CA ILE A 13 -3.754 -0.856 0.877 1.00 0.00 C ATOM 177 C ILE A 13 -2.631 -1.716 0.302 1.00 0.00 C ATOM 178 O ILE A 13 -2.662 -2.943 0.403 1.00 0.00 O ATOM 179 CB ILE A 13 -4.515 -0.180 -0.264 1.00 0.00 C ATOM 180 CG1 ILE A 13 -5.696 0.606 0.309 1.00 0.00 C ATOM 181 CG2 ILE A 13 -5.035 -1.244 -1.233 1.00 0.00 C ATOM 182 CD1 ILE A 13 -6.297 1.495 -0.782 1.00 0.00 C ATOM 0 H ILE A 13 -3.176 1.096 1.392 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.434 -1.495 1.440 1.00 0.00 H new ATOM 0 HB ILE A 13 -3.847 0.499 -0.794 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.452 -0.080 0.691 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -5.366 1.217 1.150 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.577 -0.762 -2.046 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.195 -1.807 -1.641 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -5.703 -1.923 -0.703 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -7.138 2.055 -0.373 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -5.539 2.191 -1.143 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.642 0.874 -1.609 1.00 0.00 H new ATOM 194 N ALA A 14 -1.642 -1.064 -0.300 1.00 0.00 N ATOM 195 CA ALA A 14 -0.515 -1.779 -0.889 1.00 0.00 C ATOM 196 C ALA A 14 0.209 -2.607 0.169 1.00 0.00 C ATOM 197 O ALA A 14 1.034 -3.461 -0.156 1.00 0.00 O ATOM 198 CB ALA A 14 0.462 -0.784 -1.518 1.00 0.00 C ATOM 0 H ALA A 14 -1.597 -0.049 -0.393 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.897 -2.450 -1.658 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.301 -1.325 -1.956 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.048 -0.215 -2.295 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.830 -0.102 -0.752 1.00 0.00 H new ATOM 204 N GLY A 15 -0.101 -2.345 1.433 1.00 0.00 N ATOM 205 CA GLY A 15 0.528 -3.069 2.530 1.00 0.00 C ATOM 206 C GLY A 15 0.196 -4.557 2.472 1.00 0.00 C ATOM 207 O GLY A 15 1.083 -5.395 2.312 1.00 0.00 O ATOM 0 H GLY A 15 -0.780 -1.641 1.722 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.609 -2.933 2.487 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.193 -2.656 3.481 1.00 0.00 H new ATOM 211 N HIS A 16 -1.087 -4.877 2.605 1.00 0.00 N ATOM 212 CA HIS A 16 -1.526 -6.269 2.571 1.00 0.00 C ATOM 213 C HIS A 16 -1.255 -6.890 1.203 1.00 0.00 C ATOM 214 O HIS A 16 -1.289 -8.110 1.048 1.00 0.00 O ATOM 215 CB HIS A 16 -3.021 -6.353 2.885 1.00 0.00 C ATOM 216 CG HIS A 16 -3.781 -5.450 1.953 1.00 0.00 C ATOM 217 ND1 HIS A 16 -3.887 -5.709 0.596 1.00 0.00 N ATOM 218 CD2 HIS A 16 -4.479 -4.288 2.168 1.00 0.00 C ATOM 219 CE1 HIS A 16 -4.624 -4.723 0.051 1.00 0.00 C ATOM 220 NE2 HIS A 16 -5.010 -3.831 0.965 1.00 0.00 N ATOM 0 H HIS A 16 -1.837 -4.198 2.736 1.00 0.00 H new ATOM 0 HA HIS A 16 -0.964 -6.823 3.323 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -3.369 -7.380 2.777 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -3.203 -6.062 3.919 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -3.481 -6.502 0.100 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -4.598 -3.802 3.125 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -4.873 -4.662 -0.998 1.00 0.00 H new ATOM 228 N LEU A 17 -0.987 -6.042 0.215 1.00 0.00 N ATOM 229 CA LEU A 17 -0.713 -6.518 -1.133 1.00 0.00 C ATOM 230 C LEU A 17 0.716 -7.049 -1.234 1.00 0.00 C ATOM 231 O LEU A 17 0.950 -8.127 -1.780 1.00 0.00 O ATOM 232 CB LEU A 17 -0.919 -5.376 -2.125 1.00 0.00 C ATOM 233 CG LEU A 17 -1.467 -5.916 -3.450 1.00 0.00 C ATOM 234 CD1 LEU A 17 -0.531 -7.011 -3.952 1.00 0.00 C ATOM 235 CD2 LEU A 17 -2.887 -6.487 -3.257 1.00 0.00 C ATOM 0 H LEU A 17 -0.954 -5.028 0.323 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.398 -7.332 -1.368 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.611 -4.644 -1.709 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.026 -4.860 -2.297 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.523 -5.106 -4.178 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.907 -7.407 -4.896 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.466 -6.596 -4.104 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.482 -7.813 -3.216 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -3.259 -6.866 -4.209 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.857 -7.299 -2.530 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.549 -5.701 -2.895 1.00 0.00 H new ATOM 247 N ALA A 18 1.665 -6.286 -0.705 1.00 0.00 N ATOM 248 CA ALA A 18 3.066 -6.690 -0.744 1.00 0.00 C ATOM 249 C ALA A 18 3.254 -8.046 -0.069 1.00 0.00 C ATOM 250 O ALA A 18 4.355 -8.597 -0.056 1.00 0.00 O ATOM 251 CB ALA A 18 3.931 -5.644 -0.039 1.00 0.00 C ATOM 0 H ALA A 18 1.493 -5.391 -0.247 1.00 0.00 H new ATOM 0 HA ALA A 18 3.371 -6.771 -1.787 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.976 -5.953 -0.073 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.821 -4.683 -0.541 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.614 -5.550 1.000 1.00 0.00 H new ATOM 257 N SER A 19 2.171 -8.578 0.492 1.00 0.00 N ATOM 258 CA SER A 19 2.225 -9.870 1.171 1.00 0.00 C ATOM 259 C SER A 19 1.771 -10.987 0.236 1.00 0.00 C ATOM 260 O SER A 19 2.399 -12.042 0.162 1.00 0.00 O ATOM 261 CB SER A 19 1.326 -9.843 2.409 1.00 0.00 C ATOM 262 OG SER A 19 0.068 -10.424 2.091 1.00 0.00 O ATOM 0 H SER A 19 1.251 -8.138 0.490 1.00 0.00 H new ATOM 0 HA SER A 19 3.255 -10.060 1.471 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.796 -10.391 3.226 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.189 -8.817 2.751 1.00 0.00 H new ATOM 0 HG SER A 19 -0.523 -9.739 1.715 1.00 0.00 H new ATOM 268 N LYS A 20 0.674 -10.745 -0.473 1.00 0.00 N ATOM 269 CA LYS A 20 0.137 -11.734 -1.400 1.00 0.00 C ATOM 270 C LYS A 20 1.254 -12.322 -2.262 1.00 0.00 C ATOM 271 O LYS A 20 1.452 -13.537 -2.291 1.00 0.00 O ATOM 272 CB LYS A 20 -0.925 -11.077 -2.296 1.00 0.00 C ATOM 273 CG LYS A 20 -2.325 -11.572 -1.911 1.00 0.00 C ATOM 274 CD LYS A 20 -2.703 -11.022 -0.533 1.00 0.00 C ATOM 275 CE LYS A 20 -4.185 -11.290 -0.269 1.00 0.00 C ATOM 276 NZ LYS A 20 -4.487 -11.042 1.170 1.00 0.00 N ATOM 0 H LYS A 20 0.141 -9.877 -0.424 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.320 -12.541 -0.828 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.875 -9.993 -2.196 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.724 -11.311 -3.342 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.053 -11.249 -2.655 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.345 -12.662 -1.897 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.094 -11.493 0.238 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.502 -9.952 -0.489 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.800 -10.645 -0.897 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.432 -12.319 -0.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.495 -11.224 1.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.910 -11.675 1.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.267 -10.053 1.406 1.00 0.00 H new ATOM 290 N VAL A 21 1.975 -11.454 -2.963 1.00 0.00 N ATOM 291 CA VAL A 21 3.066 -11.903 -3.823 1.00 0.00 C ATOM 292 C VAL A 21 4.145 -12.604 -3.004 1.00 0.00 C ATOM 293 O VAL A 21 4.652 -13.654 -3.399 1.00 0.00 O ATOM 294 CB VAL A 21 3.677 -10.708 -4.558 1.00 0.00 C ATOM 295 CG1 VAL A 21 4.775 -11.197 -5.504 1.00 0.00 C ATOM 296 CG2 VAL A 21 2.588 -10.000 -5.367 1.00 0.00 C ATOM 0 H VAL A 21 1.827 -10.445 -2.954 1.00 0.00 H new ATOM 0 HA VAL A 21 2.662 -12.609 -4.548 1.00 0.00 H new ATOM 0 HB VAL A 21 4.104 -10.015 -3.833 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.210 -10.346 -6.027 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.550 -11.705 -4.930 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.348 -11.890 -6.230 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.020 -9.148 -5.892 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.163 -10.695 -6.091 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.804 -9.652 -4.695 1.00 0.00 H new ATOM 306 N MET A 22 4.491 -12.018 -1.863 1.00 0.00 N ATOM 307 CA MET A 22 5.511 -12.597 -0.998 1.00 0.00 C ATOM 308 C MET A 22 5.069 -13.961 -0.477 1.00 0.00 C ATOM 309 O MET A 22 5.894 -14.846 -0.248 1.00 0.00 O ATOM 310 CB MET A 22 5.789 -11.662 0.177 1.00 0.00 C ATOM 311 CG MET A 22 7.180 -11.947 0.748 1.00 0.00 C ATOM 312 SD MET A 22 8.438 -11.256 -0.354 1.00 0.00 S ATOM 313 CE MET A 22 9.883 -11.723 0.632 1.00 0.00 C ATOM 0 H MET A 22 4.083 -11.149 -1.518 1.00 0.00 H new ATOM 0 HA MET A 22 6.422 -12.727 -1.582 1.00 0.00 H new ATOM 0 HB2 MET A 22 5.725 -10.624 -0.149 1.00 0.00 H new ATOM 0 HB3 MET A 22 5.033 -11.800 0.950 1.00 0.00 H new ATOM 0 HG2 MET A 22 7.273 -11.510 1.742 1.00 0.00 H new ATOM 0 HG3 MET A 22 7.327 -13.022 0.857 1.00 0.00 H new ATOM 0 HE1 MET A 22 10.790 -11.388 0.129 1.00 0.00 H new ATOM 0 HE2 MET A 22 9.819 -11.256 1.615 1.00 0.00 H new ATOM 0 HE3 MET A 22 9.911 -12.807 0.746 1.00 0.00 H new ATOM 323 N ASN A 23 3.764 -14.121 -0.288 1.00 0.00 N ATOM 324 CA ASN A 23 3.222 -15.377 0.212 1.00 0.00 C ATOM 325 C ASN A 23 3.253 -16.449 -0.878 1.00 0.00 C ATOM 326 O ASN A 23 3.338 -17.641 -0.585 1.00 0.00 O ATOM 327 CB ASN A 23 1.782 -15.165 0.696 1.00 0.00 C ATOM 328 CG ASN A 23 1.718 -15.237 2.219 1.00 0.00 C ATOM 329 OD1 ASN A 23 1.652 -16.327 2.789 1.00 0.00 O ATOM 330 ND2 ASN A 23 1.734 -14.135 2.917 1.00 0.00 N ATOM 0 H ASN A 23 3.066 -13.401 -0.472 1.00 0.00 H new ATOM 0 HA ASN A 23 3.837 -15.714 1.046 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.416 -14.197 0.355 1.00 0.00 H new ATOM 0 HB3 ASN A 23 1.130 -15.923 0.262 1.00 0.00 H new ATOM 0 HD21 ASN A 23 1.692 -14.176 3.935 1.00 0.00 H new ATOM 0 HD22 ASN A 23 1.789 -13.233 2.444 1.00 0.00 H new ATOM 337 N LYS A 24 3.180 -16.017 -2.132 1.00 0.00 N ATOM 338 CA LYS A 24 3.198 -16.947 -3.252 1.00 0.00 C ATOM 339 C LYS A 24 4.602 -17.504 -3.475 1.00 0.00 C ATOM 340 O LYS A 24 4.813 -18.716 -3.434 1.00 0.00 O ATOM 341 CB LYS A 24 2.714 -16.246 -4.515 1.00 0.00 C ATOM 342 CG LYS A 24 2.082 -17.264 -5.476 1.00 0.00 C ATOM 343 CD LYS A 24 0.611 -17.482 -5.110 1.00 0.00 C ATOM 344 CE LYS A 24 -0.049 -18.378 -6.161 1.00 0.00 C ATOM 345 NZ LYS A 24 -1.371 -18.844 -5.659 1.00 0.00 N ATOM 0 H LYS A 24 3.108 -15.034 -2.396 1.00 0.00 H new ATOM 0 HA LYS A 24 2.531 -17.777 -3.019 1.00 0.00 H new ATOM 0 HB2 LYS A 24 1.986 -15.477 -4.257 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.549 -15.743 -5.003 1.00 0.00 H new ATOM 0 HG2 LYS A 24 2.161 -16.906 -6.503 1.00 0.00 H new ATOM 0 HG3 LYS A 24 2.622 -18.209 -5.425 1.00 0.00 H new ATOM 0 HD2 LYS A 24 0.535 -17.942 -4.125 1.00 0.00 H new ATOM 0 HD3 LYS A 24 0.093 -16.525 -5.056 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -0.176 -17.829 -7.094 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.591 -19.233 -6.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -1.819 -19.453 -6.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -1.238 -19.383 -4.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -1.981 -18.022 -5.473 1.00 0.00 H new ATOM 359 N LEU A 25 5.558 -16.612 -3.712 1.00 0.00 N ATOM 360 CA LEU A 25 6.933 -17.023 -3.940 1.00 0.00 C ATOM 361 C LEU A 25 7.477 -17.773 -2.726 1.00 0.00 C ATOM 362 O LEU A 25 8.380 -18.599 -2.855 1.00 0.00 O ATOM 363 CB LEU A 25 7.791 -15.785 -4.233 1.00 0.00 C ATOM 364 CG LEU A 25 8.238 -15.118 -2.919 1.00 0.00 C ATOM 365 CD1 LEU A 25 9.535 -15.765 -2.402 1.00 0.00 C ATOM 366 CD2 LEU A 25 8.476 -13.624 -3.167 1.00 0.00 C ATOM 0 H LEU A 25 5.404 -15.604 -3.751 1.00 0.00 H new ATOM 0 HA LEU A 25 6.968 -17.697 -4.796 1.00 0.00 H new ATOM 0 HB2 LEU A 25 8.665 -16.071 -4.819 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.223 -15.075 -4.834 1.00 0.00 H new ATOM 0 HG LEU A 25 7.457 -15.251 -2.170 1.00 0.00 H new ATOM 0 HD11 LEU A 25 9.837 -15.282 -1.473 1.00 0.00 H new ATOM 0 HD12 LEU A 25 9.365 -16.826 -2.221 1.00 0.00 H new ATOM 0 HD13 LEU A 25 10.323 -15.646 -3.146 1.00 0.00 H new ATOM 0 HD21 LEU A 25 8.793 -13.147 -2.239 1.00 0.00 H new ATOM 0 HD22 LEU A 25 9.252 -13.500 -3.922 1.00 0.00 H new ATOM 0 HD23 LEU A 25 7.553 -13.161 -3.516 1.00 0.00 H new HETATM 378 N NH2 A 26 6.975 -17.533 -1.545 1.00 0.00 N TER 381 NH2 A 26