USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 208 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 PHE N :NH3+ 152:sc= 0.198 (180deg=0.0979) USER MOD Single : A 7 SER OG : rot 72:sc= 1.03 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 173:sc= 1.28 (180deg=1.12) USER MOD Single : A 18 SER OG : rot -1:sc= 0.0256 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -138:sc= 2.07 (180deg=0.224) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -13.019 -27.561 -0.315 1.00 0.00 N ATOM 2 CA PHE A 1 -13.002 -26.897 -1.596 1.00 0.00 C ATOM 3 C PHE A 1 -11.681 -26.176 -1.787 1.00 0.00 C ATOM 4 O PHE A 1 -10.617 -26.765 -1.601 1.00 0.00 O ATOM 5 CB PHE A 1 -14.237 -25.982 -1.801 1.00 0.00 C ATOM 6 CG PHE A 1 -15.480 -26.828 -1.791 1.00 0.00 C ATOM 7 CD1 PHE A 1 -15.747 -27.697 -2.863 1.00 0.00 C ATOM 8 CD2 PHE A 1 -16.383 -26.777 -0.716 1.00 0.00 C ATOM 9 CE1 PHE A 1 -16.893 -28.502 -2.862 1.00 0.00 C ATOM 10 CE2 PHE A 1 -17.530 -27.582 -0.710 1.00 0.00 C ATOM 11 CZ PHE A 1 -17.783 -28.446 -1.783 1.00 0.00 C ATOM 0 H1 PHE A 1 -13.999 -27.636 0.024 1.00 0.00 H new ATOM 0 H2 PHE A 1 -12.612 -28.513 -0.412 1.00 0.00 H new ATOM 0 H3 PHE A 1 -12.458 -27.013 0.368 1.00 0.00 H new ATOM 0 HA PHE A 1 -13.080 -27.650 -2.380 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -14.285 -25.232 -1.011 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -14.155 -25.445 -2.746 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -15.061 -27.744 -3.696 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -16.192 -26.112 0.113 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -17.090 -29.165 -3.692 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -18.218 -27.536 0.121 1.00 0.00 H new ATOM 0 HZ PHE A 1 -18.665 -29.069 -1.778 1.00 0.00 H new ATOM 21 N LEU A 2 -11.697 -24.894 -2.184 1.00 0.00 N ATOM 22 CA LEU A 2 -10.506 -24.158 -2.543 1.00 0.00 C ATOM 23 C LEU A 2 -10.838 -22.683 -2.425 1.00 0.00 C ATOM 24 O LEU A 2 -12.027 -22.354 -2.384 1.00 0.00 O ATOM 25 CB LEU A 2 -10.003 -24.494 -3.983 1.00 0.00 C ATOM 26 CG LEU A 2 -10.813 -23.946 -5.189 1.00 0.00 C ATOM 27 CD1 LEU A 2 -10.024 -24.180 -6.487 1.00 0.00 C ATOM 28 CD2 LEU A 2 -12.218 -24.554 -5.331 1.00 0.00 C ATOM 0 H LEU A 2 -12.554 -24.346 -2.261 1.00 0.00 H new ATOM 0 HA LEU A 2 -9.694 -24.438 -1.872 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -8.981 -24.126 -4.073 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -9.960 -25.579 -4.076 1.00 0.00 H new ATOM 0 HG LEU A 2 -10.956 -22.882 -5.000 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.593 -23.795 -7.333 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -9.066 -23.663 -6.429 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -9.852 -25.248 -6.621 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -12.717 -24.118 -6.197 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -12.136 -25.633 -5.464 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -12.798 -24.342 -4.433 1.00 0.00 H new ATOM 40 N PRO A 3 -9.901 -21.739 -2.378 1.00 0.00 N ATOM 41 CA PRO A 3 -10.283 -20.346 -2.210 1.00 0.00 C ATOM 42 C PRO A 3 -10.511 -19.747 -3.588 1.00 0.00 C ATOM 43 O PRO A 3 -9.573 -19.411 -4.312 1.00 0.00 O ATOM 44 CB PRO A 3 -9.072 -19.725 -1.489 1.00 0.00 C ATOM 45 CG PRO A 3 -7.880 -20.593 -1.910 1.00 0.00 C ATOM 46 CD PRO A 3 -8.497 -21.985 -2.035 1.00 0.00 C ATOM 0 HA PRO A 3 -11.200 -20.182 -1.645 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.927 -18.685 -1.782 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -9.207 -19.736 -0.407 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.448 -20.256 -2.853 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -7.082 -20.570 -1.168 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.998 -22.572 -2.806 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.409 -22.543 -1.103 1.00 0.00 H new ATOM 54 N ILE A 4 -11.793 -19.582 -3.964 1.00 0.00 N ATOM 55 CA ILE A 4 -12.222 -19.155 -5.288 1.00 0.00 C ATOM 56 C ILE A 4 -11.750 -17.750 -5.629 1.00 0.00 C ATOM 57 O ILE A 4 -11.221 -17.503 -6.709 1.00 0.00 O ATOM 58 CB ILE A 4 -13.740 -19.280 -5.436 1.00 0.00 C ATOM 59 CG1 ILE A 4 -14.185 -20.738 -5.142 1.00 0.00 C ATOM 60 CG2 ILE A 4 -14.172 -18.846 -6.858 1.00 0.00 C ATOM 61 CD1 ILE A 4 -15.707 -20.931 -5.136 1.00 0.00 C ATOM 0 H ILE A 4 -12.573 -19.750 -3.329 1.00 0.00 H new ATOM 0 HA ILE A 4 -11.750 -19.825 -6.006 1.00 0.00 H new ATOM 0 HB ILE A 4 -14.226 -18.622 -4.715 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -13.747 -21.399 -5.890 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -13.786 -21.042 -4.174 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -15.254 -18.938 -6.954 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -13.880 -17.809 -7.026 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -13.687 -19.484 -7.596 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -15.941 -21.974 -4.924 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -16.151 -20.296 -4.369 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -16.112 -20.660 -6.111 1.00 0.00 H new ATOM 73 N LEU A 5 -11.870 -16.800 -4.679 1.00 0.00 N ATOM 74 CA LEU A 5 -11.445 -15.421 -4.849 1.00 0.00 C ATOM 75 C LEU A 5 -9.947 -15.292 -5.087 1.00 0.00 C ATOM 76 O LEU A 5 -9.507 -14.587 -5.990 1.00 0.00 O ATOM 77 CB LEU A 5 -11.834 -14.549 -3.621 1.00 0.00 C ATOM 78 CG LEU A 5 -13.350 -14.359 -3.345 1.00 0.00 C ATOM 79 CD1 LEU A 5 -14.119 -13.867 -4.582 1.00 0.00 C ATOM 80 CD2 LEU A 5 -14.045 -15.585 -2.725 1.00 0.00 C ATOM 0 H LEU A 5 -12.274 -16.987 -3.761 1.00 0.00 H new ATOM 0 HA LEU A 5 -11.967 -15.062 -5.736 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -11.381 -14.991 -2.734 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -11.387 -13.563 -3.750 1.00 0.00 H new ATOM 0 HG LEU A 5 -13.382 -13.576 -2.587 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -15.174 -13.751 -4.333 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -13.715 -12.907 -4.904 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -14.014 -14.593 -5.388 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -15.100 -15.363 -2.566 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -13.950 -16.436 -3.399 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -13.577 -15.824 -1.770 1.00 0.00 H new ATOM 92 N ALA A 6 -9.122 -16.031 -4.314 1.00 0.00 N ATOM 93 CA ALA A 6 -7.687 -16.102 -4.506 1.00 0.00 C ATOM 94 C ALA A 6 -7.304 -16.733 -5.839 1.00 0.00 C ATOM 95 O ALA A 6 -6.426 -16.248 -6.544 1.00 0.00 O ATOM 96 CB ALA A 6 -7.043 -16.889 -3.349 1.00 0.00 C ATOM 0 H ALA A 6 -9.455 -16.597 -3.533 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.312 -15.078 -4.516 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.965 -16.939 -3.499 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.255 -16.387 -2.405 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -7.453 -17.899 -3.323 1.00 0.00 H new ATOM 102 N SER A 7 -8.000 -17.816 -6.235 1.00 0.00 N ATOM 103 CA SER A 7 -7.812 -18.499 -7.512 1.00 0.00 C ATOM 104 C SER A 7 -8.132 -17.628 -8.718 1.00 0.00 C ATOM 105 O SER A 7 -7.394 -17.597 -9.703 1.00 0.00 O ATOM 106 CB SER A 7 -8.692 -19.772 -7.616 1.00 0.00 C ATOM 107 OG SER A 7 -8.422 -20.671 -6.541 1.00 0.00 O ATOM 0 H SER A 7 -8.723 -18.243 -5.656 1.00 0.00 H new ATOM 0 HA SER A 7 -6.753 -18.755 -7.529 1.00 0.00 H new ATOM 0 HB2 SER A 7 -9.745 -19.492 -7.604 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.505 -20.271 -8.567 1.00 0.00 H new ATOM 0 HG SER A 7 -8.791 -20.307 -5.709 1.00 0.00 H new ATOM 113 N LEU A 8 -9.245 -16.868 -8.660 1.00 0.00 N ATOM 114 CA LEU A 8 -9.627 -15.888 -9.663 1.00 0.00 C ATOM 115 C LEU A 8 -8.633 -14.738 -9.745 1.00 0.00 C ATOM 116 O LEU A 8 -8.163 -14.367 -10.822 1.00 0.00 O ATOM 117 CB LEU A 8 -11.056 -15.379 -9.335 1.00 0.00 C ATOM 118 CG LEU A 8 -11.780 -14.568 -10.436 1.00 0.00 C ATOM 119 CD1 LEU A 8 -13.300 -14.665 -10.232 1.00 0.00 C ATOM 120 CD2 LEU A 8 -11.380 -13.084 -10.481 1.00 0.00 C ATOM 0 H LEU A 8 -9.911 -16.931 -7.890 1.00 0.00 H new ATOM 0 HA LEU A 8 -9.621 -16.362 -10.645 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -11.675 -16.241 -9.087 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -10.998 -14.760 -8.440 1.00 0.00 H new ATOM 0 HG LEU A 8 -11.476 -15.008 -11.386 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -13.809 -14.093 -11.008 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -13.609 -15.709 -10.289 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -13.562 -14.262 -9.254 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -11.930 -12.583 -11.278 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -11.617 -12.614 -9.526 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.310 -13.001 -10.671 1.00 0.00 H new ATOM 132 N ALA A 9 -8.232 -14.192 -8.578 1.00 0.00 N ATOM 133 CA ALA A 9 -7.239 -13.147 -8.454 1.00 0.00 C ATOM 134 C ALA A 9 -5.869 -13.557 -8.974 1.00 0.00 C ATOM 135 O ALA A 9 -5.192 -12.771 -9.622 1.00 0.00 O ATOM 136 CB ALA A 9 -7.136 -12.692 -6.989 1.00 0.00 C ATOM 0 H ALA A 9 -8.612 -14.487 -7.679 1.00 0.00 H new ATOM 0 HA ALA A 9 -7.573 -12.319 -9.079 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.386 -11.905 -6.904 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -8.102 -12.310 -6.658 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.847 -13.538 -6.365 1.00 0.00 H new ATOM 142 N ALA A 10 -5.443 -14.813 -8.748 1.00 0.00 N ATOM 143 CA ALA A 10 -4.202 -15.362 -9.253 1.00 0.00 C ATOM 144 C ALA A 10 -4.077 -15.351 -10.774 1.00 0.00 C ATOM 145 O ALA A 10 -3.008 -15.069 -11.308 1.00 0.00 O ATOM 146 CB ALA A 10 -4.027 -16.800 -8.728 1.00 0.00 C ATOM 0 H ALA A 10 -5.978 -15.481 -8.192 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.411 -14.708 -8.886 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.093 -17.215 -9.107 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.003 -16.789 -7.638 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.861 -17.415 -9.066 1.00 0.00 H new ATOM 152 N LYS A 11 -5.160 -15.637 -11.529 1.00 0.00 N ATOM 153 CA LYS A 11 -5.126 -15.436 -12.970 1.00 0.00 C ATOM 154 C LYS A 11 -5.343 -13.984 -13.391 1.00 0.00 C ATOM 155 O LYS A 11 -4.586 -13.431 -14.187 1.00 0.00 O ATOM 156 CB LYS A 11 -6.167 -16.321 -13.702 1.00 0.00 C ATOM 157 CG LYS A 11 -5.797 -17.815 -13.706 1.00 0.00 C ATOM 158 CD LYS A 11 -6.581 -18.599 -14.777 1.00 0.00 C ATOM 159 CE LYS A 11 -6.084 -20.038 -14.963 1.00 0.00 C ATOM 160 NZ LYS A 11 -6.767 -20.678 -16.114 1.00 0.00 N ATOM 0 H LYS A 11 -6.041 -15.998 -11.164 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.117 -15.727 -13.262 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.140 -16.196 -13.226 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.268 -15.976 -14.731 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.728 -17.924 -13.887 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.999 -18.242 -12.723 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.636 -18.619 -14.503 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.509 -18.072 -15.728 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.006 -20.039 -15.126 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.270 -20.613 -14.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.419 -21.652 -16.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.793 -20.694 -15.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.568 -20.137 -16.980 1.00 0.00 H new ATOM 174 N PHE A 12 -6.394 -13.314 -12.879 1.00 0.00 N ATOM 175 CA PHE A 12 -6.768 -11.989 -13.347 1.00 0.00 C ATOM 176 C PHE A 12 -5.804 -10.888 -12.900 1.00 0.00 C ATOM 177 O PHE A 12 -5.332 -10.052 -13.678 1.00 0.00 O ATOM 178 CB PHE A 12 -8.210 -11.688 -12.847 1.00 0.00 C ATOM 179 CG PHE A 12 -8.772 -10.419 -13.430 1.00 0.00 C ATOM 180 CD1 PHE A 12 -8.961 -9.284 -12.623 1.00 0.00 C ATOM 181 CD2 PHE A 12 -9.108 -10.351 -14.792 1.00 0.00 C ATOM 182 CE1 PHE A 12 -9.475 -8.100 -13.168 1.00 0.00 C ATOM 183 CE2 PHE A 12 -9.623 -9.169 -15.340 1.00 0.00 C ATOM 184 CZ PHE A 12 -9.805 -8.043 -14.528 1.00 0.00 C ATOM 0 H PHE A 12 -6.993 -13.681 -12.139 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.722 -11.991 -14.436 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -8.862 -12.522 -13.106 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -8.205 -11.613 -11.760 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -8.708 -9.325 -11.574 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -8.968 -11.217 -15.422 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -9.617 -7.233 -12.540 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -9.879 -9.126 -16.388 1.00 0.00 H new ATOM 0 HZ PHE A 12 -10.200 -7.131 -14.950 1.00 0.00 H new ATOM 194 N GLY A 13 -5.446 -10.885 -11.610 1.00 0.00 N ATOM 195 CA GLY A 13 -4.782 -9.772 -10.960 1.00 0.00 C ATOM 196 C GLY A 13 -3.610 -10.115 -10.078 1.00 0.00 C ATOM 197 O GLY A 13 -3.529 -9.470 -9.036 1.00 0.00 O ATOM 0 H GLY A 13 -5.617 -11.674 -10.987 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -4.439 -9.081 -11.730 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -5.518 -9.239 -10.358 1.00 0.00 H new ATOM 201 N PRO A 14 -2.637 -11.001 -10.353 1.00 0.00 N ATOM 202 CA PRO A 14 -1.599 -11.371 -9.382 1.00 0.00 C ATOM 203 C PRO A 14 -0.633 -10.227 -9.143 1.00 0.00 C ATOM 204 O PRO A 14 0.154 -10.262 -8.202 1.00 0.00 O ATOM 205 CB PRO A 14 -0.896 -12.568 -10.041 1.00 0.00 C ATOM 206 CG PRO A 14 -1.093 -12.342 -11.543 1.00 0.00 C ATOM 207 CD PRO A 14 -2.505 -11.765 -11.597 1.00 0.00 C ATOM 0 HA PRO A 14 -2.007 -11.611 -8.400 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.162 -12.602 -9.779 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.334 -13.513 -9.720 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.355 -11.652 -11.952 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.010 -13.270 -12.109 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.640 -11.127 -12.471 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.254 -12.554 -11.660 1.00 0.00 H new ATOM 215 N LYS A 15 -0.739 -9.181 -9.979 1.00 0.00 N ATOM 216 CA LYS A 15 -0.092 -7.899 -9.876 1.00 0.00 C ATOM 217 C LYS A 15 -0.421 -7.188 -8.564 1.00 0.00 C ATOM 218 O LYS A 15 0.430 -6.549 -7.957 1.00 0.00 O ATOM 219 CB LYS A 15 -0.523 -7.003 -11.078 1.00 0.00 C ATOM 220 CG LYS A 15 -0.485 -7.685 -12.469 1.00 0.00 C ATOM 221 CD LYS A 15 -1.887 -8.009 -13.043 1.00 0.00 C ATOM 222 CE LYS A 15 -1.865 -8.742 -14.399 1.00 0.00 C ATOM 223 NZ LYS A 15 -3.229 -8.898 -14.972 1.00 0.00 N ATOM 0 H LYS A 15 -1.333 -9.233 -10.807 1.00 0.00 H new ATOM 0 HA LYS A 15 0.984 -8.070 -9.895 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.536 -6.645 -10.896 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.124 -6.127 -11.105 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.043 -7.036 -13.168 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.090 -8.608 -12.395 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.429 -8.620 -12.322 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.444 -7.079 -13.155 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.239 -8.189 -15.099 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.411 -9.725 -14.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.159 -9.288 -15.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.784 -9.545 -14.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.699 -7.971 -15.007 1.00 0.00 H new ATOM 237 N LEU A 16 -1.678 -7.292 -8.069 1.00 0.00 N ATOM 238 CA LEU A 16 -2.059 -6.704 -6.793 1.00 0.00 C ATOM 239 C LEU A 16 -1.357 -7.350 -5.605 1.00 0.00 C ATOM 240 O LEU A 16 -0.942 -6.664 -4.672 1.00 0.00 O ATOM 241 CB LEU A 16 -3.603 -6.625 -6.611 1.00 0.00 C ATOM 242 CG LEU A 16 -4.360 -7.934 -6.286 1.00 0.00 C ATOM 243 CD1 LEU A 16 -4.549 -8.140 -4.774 1.00 0.00 C ATOM 244 CD2 LEU A 16 -5.736 -7.948 -6.970 1.00 0.00 C ATOM 0 H LEU A 16 -2.435 -7.781 -8.546 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.702 -5.674 -6.820 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.810 -5.912 -5.813 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.027 -6.211 -7.526 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.746 -8.750 -6.667 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.086 -9.072 -4.598 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.574 -8.185 -4.288 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.121 -7.309 -4.362 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.253 -8.877 -6.729 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.326 -7.102 -6.617 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.606 -7.875 -8.050 1.00 0.00 H new ATOM 256 N PHE A 17 -1.175 -8.691 -5.629 1.00 0.00 N ATOM 257 CA PHE A 17 -0.499 -9.429 -4.578 1.00 0.00 C ATOM 258 C PHE A 17 0.964 -9.051 -4.432 1.00 0.00 C ATOM 259 O PHE A 17 1.424 -8.773 -3.328 1.00 0.00 O ATOM 260 CB PHE A 17 -0.575 -10.965 -4.803 1.00 0.00 C ATOM 261 CG PHE A 17 -1.980 -11.501 -4.724 1.00 0.00 C ATOM 262 CD1 PHE A 17 -2.435 -12.412 -5.693 1.00 0.00 C ATOM 263 CD2 PHE A 17 -2.830 -11.180 -3.649 1.00 0.00 C ATOM 264 CE1 PHE A 17 -3.714 -12.976 -5.605 1.00 0.00 C ATOM 265 CE2 PHE A 17 -4.111 -11.740 -3.558 1.00 0.00 C ATOM 266 CZ PHE A 17 -4.552 -12.638 -4.536 1.00 0.00 C ATOM 0 H PHE A 17 -1.503 -9.281 -6.393 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.029 -9.157 -3.665 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.155 -11.205 -5.780 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.042 -11.467 -4.058 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.790 -12.681 -6.516 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -2.491 -10.495 -2.886 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -4.053 -13.670 -6.360 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -4.758 -11.479 -2.733 1.00 0.00 H new ATOM 0 HZ PHE A 17 -5.539 -13.070 -4.466 1.00 0.00 H new ATOM 276 N SER A 18 1.717 -8.975 -5.548 1.00 0.00 N ATOM 277 CA SER A 18 3.113 -8.552 -5.540 1.00 0.00 C ATOM 278 C SER A 18 3.299 -7.097 -5.151 1.00 0.00 C ATOM 279 O SER A 18 4.236 -6.742 -4.439 1.00 0.00 O ATOM 280 CB SER A 18 3.843 -8.839 -6.878 1.00 0.00 C ATOM 281 OG SER A 18 3.175 -8.248 -7.995 1.00 0.00 O ATOM 0 H SER A 18 1.364 -9.208 -6.476 1.00 0.00 H new ATOM 0 HA SER A 18 3.574 -9.165 -4.765 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.862 -8.457 -6.823 1.00 0.00 H new ATOM 0 HB3 SER A 18 3.914 -9.916 -7.028 1.00 0.00 H new ATOM 0 HG SER A 18 2.363 -7.794 -7.688 1.00 0.00 H new ATOM 287 N LEU A 19 2.390 -6.197 -5.582 1.00 0.00 N ATOM 288 CA LEU A 19 2.389 -4.825 -5.110 1.00 0.00 C ATOM 289 C LEU A 19 2.144 -4.691 -3.612 1.00 0.00 C ATOM 290 O LEU A 19 2.862 -3.952 -2.937 1.00 0.00 O ATOM 291 CB LEU A 19 1.343 -3.965 -5.864 1.00 0.00 C ATOM 292 CG LEU A 19 1.725 -3.635 -7.322 1.00 0.00 C ATOM 293 CD1 LEU A 19 0.517 -3.047 -8.067 1.00 0.00 C ATOM 294 CD2 LEU A 19 2.917 -2.668 -7.408 1.00 0.00 C ATOM 0 H LEU A 19 1.654 -6.410 -6.255 1.00 0.00 H new ATOM 0 HA LEU A 19 3.395 -4.460 -5.316 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.388 -4.490 -5.861 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.196 -3.032 -5.319 1.00 0.00 H new ATOM 0 HG LEU A 19 2.028 -4.569 -7.795 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.799 -2.818 -9.095 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.298 -3.771 -8.067 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.191 -2.134 -7.569 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.147 -2.467 -8.454 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.665 -1.734 -6.906 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.785 -3.117 -6.925 1.00 0.00 H new ATOM 306 N VAL A 20 1.148 -5.398 -3.028 1.00 0.00 N ATOM 307 CA VAL A 20 0.891 -5.300 -1.596 1.00 0.00 C ATOM 308 C VAL A 20 1.912 -6.031 -0.724 1.00 0.00 C ATOM 309 O VAL A 20 2.504 -5.425 0.173 1.00 0.00 O ATOM 310 CB VAL A 20 -0.558 -5.629 -1.224 1.00 0.00 C ATOM 311 CG1 VAL A 20 -0.899 -7.128 -1.324 1.00 0.00 C ATOM 312 CG2 VAL A 20 -0.874 -5.080 0.183 1.00 0.00 C ATOM 0 H VAL A 20 0.524 -6.031 -3.529 1.00 0.00 H new ATOM 0 HA VAL A 20 1.032 -4.245 -1.362 1.00 0.00 H new ATOM 0 HB VAL A 20 -1.193 -5.138 -1.961 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.941 -7.283 -1.046 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -0.742 -7.469 -2.347 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.255 -7.693 -0.650 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.906 -5.317 0.443 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.203 -5.536 0.911 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.737 -3.999 0.191 1.00 0.00 H new ATOM 322 N THR A 21 2.239 -7.315 -1.001 1.00 0.00 N ATOM 323 CA THR A 21 3.118 -8.102 -0.138 1.00 0.00 C ATOM 324 C THR A 21 4.419 -8.389 -0.845 1.00 0.00 C ATOM 325 O THR A 21 4.497 -8.991 -1.909 1.00 0.00 O ATOM 326 CB THR A 21 2.516 -9.358 0.498 1.00 0.00 C ATOM 327 OG1 THR A 21 3.401 -9.916 1.466 1.00 0.00 O ATOM 328 CG2 THR A 21 2.169 -10.461 -0.510 1.00 0.00 C ATOM 0 H THR A 21 1.900 -7.819 -1.821 1.00 0.00 H new ATOM 0 HA THR A 21 3.296 -7.466 0.729 1.00 0.00 H new ATOM 0 HB THR A 21 1.590 -9.017 0.960 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.994 -10.716 1.859 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.748 -11.317 0.018 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.441 -10.083 -1.227 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.072 -10.769 -1.038 1.00 0.00 H new ATOM 336 N LYS A 22 5.505 -7.884 -0.243 1.00 0.00 N ATOM 337 CA LYS A 22 6.819 -7.844 -0.848 1.00 0.00 C ATOM 338 C LYS A 22 7.794 -8.634 0.009 1.00 0.00 C ATOM 339 O LYS A 22 9.007 -8.531 -0.130 1.00 0.00 O ATOM 340 CB LYS A 22 7.252 -6.364 -0.974 1.00 0.00 C ATOM 341 CG LYS A 22 6.366 -5.580 -1.964 1.00 0.00 C ATOM 342 CD LYS A 22 6.514 -4.055 -1.847 1.00 0.00 C ATOM 343 CE LYS A 22 5.827 -3.432 -0.622 1.00 0.00 C ATOM 344 NZ LYS A 22 4.358 -3.515 -0.741 1.00 0.00 N ATOM 0 H LYS A 22 5.481 -7.487 0.696 1.00 0.00 H new ATOM 0 HA LYS A 22 6.804 -8.295 -1.840 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.207 -5.889 0.006 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.290 -6.318 -1.303 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.615 -5.884 -2.981 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.323 -5.849 -1.797 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.575 -3.809 -1.815 1.00 0.00 H new ATOM 0 HD3 LYS A 22 6.107 -3.595 -2.747 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.152 -3.946 0.282 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.129 -2.390 -0.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.933 -2.620 -0.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.099 -3.691 -1.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.005 -4.293 -0.148 1.00 0.00 H new ATOM 358 N LYS A 23 7.261 -9.463 0.932 1.00 0.00 N ATOM 359 CA LYS A 23 8.045 -10.406 1.713 1.00 0.00 C ATOM 360 C LYS A 23 7.600 -11.827 1.399 1.00 0.00 C ATOM 361 O LYS A 23 7.862 -12.757 2.155 1.00 0.00 O ATOM 362 CB LYS A 23 7.925 -10.180 3.247 1.00 0.00 C ATOM 363 CG LYS A 23 8.470 -8.824 3.732 1.00 0.00 C ATOM 364 CD LYS A 23 8.921 -8.838 5.210 1.00 0.00 C ATOM 365 CE LYS A 23 7.814 -9.166 6.224 1.00 0.00 C ATOM 366 NZ LYS A 23 8.363 -9.187 7.604 1.00 0.00 N ATOM 0 H LYS A 23 6.264 -9.486 1.148 1.00 0.00 H new ATOM 0 HA LYS A 23 9.087 -10.246 1.435 1.00 0.00 H new ATOM 0 HB2 LYS A 23 6.876 -10.260 3.533 1.00 0.00 H new ATOM 0 HB3 LYS A 23 8.458 -10.978 3.763 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.313 -8.534 3.105 1.00 0.00 H new ATOM 0 HG3 LYS A 23 7.700 -8.064 3.602 1.00 0.00 H new ATOM 0 HD2 LYS A 23 9.723 -9.567 5.322 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.340 -7.862 5.455 1.00 0.00 H new ATOM 0 HE2 LYS A 23 7.018 -8.425 6.154 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.371 -10.133 5.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.602 -9.410 8.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 9.107 -9.910 7.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.765 -8.255 7.832 1.00 0.00 H new ATOM 380 N SER A 24 6.891 -12.027 0.276 1.00 0.00 N ATOM 381 CA SER A 24 6.451 -13.339 -0.155 1.00 0.00 C ATOM 382 C SER A 24 6.228 -13.272 -1.646 1.00 0.00 C ATOM 383 O SER A 24 6.506 -12.238 -2.258 1.00 0.00 O ATOM 384 CB SER A 24 5.147 -13.812 0.542 1.00 0.00 C ATOM 385 OG SER A 24 4.758 -15.110 0.088 1.00 0.00 O ATOM 0 H SER A 24 6.612 -11.273 -0.352 1.00 0.00 H new ATOM 0 HA SER A 24 7.219 -14.063 0.116 1.00 0.00 H new ATOM 0 HB2 SER A 24 5.295 -13.831 1.622 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.346 -13.100 0.343 1.00 0.00 H new ATOM 0 HG SER A 24 3.935 -15.383 0.545 1.00 0.00 H new TER 391 SER A 24