USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 190 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 GLU N :NH3+ -164:sc= 0 (180deg=-0.0807) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.997 USER MOD Single : A 5 GLN : amide:sc= -0.0349 X(o=-0.035,f=-0.47) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.0145 X(o=-0.014,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -5.690 -9.432 -2.723 1.00 0.00 N ATOM 2 CA GLU A 1 -6.438 -8.342 -3.402 1.00 0.00 C ATOM 3 C GLU A 1 -7.668 -7.935 -2.598 1.00 0.00 C ATOM 4 O GLU A 1 -8.791 -8.316 -2.926 1.00 0.00 O ATOM 5 CB GLU A 1 -6.852 -8.827 -4.793 1.00 0.00 C ATOM 6 CG GLU A 1 -5.677 -9.058 -5.731 1.00 0.00 C ATOM 7 CD GLU A 1 -5.651 -10.462 -6.302 1.00 0.00 C ATOM 8 OE1 GLU A 1 -6.169 -11.384 -5.636 1.00 0.00 O ATOM 9 OE2 GLU A 1 -5.114 -10.641 -7.415 1.00 0.00 O ATOM 0 H1 GLU A 1 -4.736 -9.505 -3.131 1.00 0.00 H new ATOM 0 H2 GLU A 1 -5.617 -9.222 -1.707 1.00 0.00 H new ATOM 0 H3 GLU A 1 -6.193 -10.333 -2.855 1.00 0.00 H new ATOM 0 HA GLU A 1 -5.796 -7.465 -3.486 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -7.414 -9.755 -4.693 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -7.524 -8.094 -5.239 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -5.723 -8.339 -6.549 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -4.747 -8.871 -5.194 1.00 0.00 H new ATOM 18 N THR A 2 -7.446 -7.157 -1.543 1.00 0.00 N ATOM 19 CA THR A 2 -8.535 -6.695 -0.690 1.00 0.00 C ATOM 20 C THR A 2 -8.356 -5.223 -0.333 1.00 0.00 C ATOM 21 O THR A 2 -7.237 -4.710 -0.331 1.00 0.00 O ATOM 22 CB THR A 2 -8.601 -7.531 0.591 1.00 0.00 C ATOM 23 OG1 THR A 2 -7.611 -7.114 1.512 1.00 0.00 O ATOM 24 CG2 THR A 2 -8.409 -9.013 0.352 1.00 0.00 C ATOM 0 H THR A 2 -6.521 -6.833 -1.259 1.00 0.00 H new ATOM 0 HA THR A 2 -9.468 -6.811 -1.242 1.00 0.00 H new ATOM 0 HB THR A 2 -9.604 -7.371 0.987 1.00 0.00 H new ATOM 0 HG1 THR A 2 -7.670 -7.659 2.325 1.00 0.00 H new ATOM 0 HG21 THR A 2 -8.467 -9.545 1.301 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.188 -9.378 -0.317 1.00 0.00 H new ATOM 0 HG23 THR A 2 -7.433 -9.185 -0.101 1.00 0.00 H new ATOM 32 N PRO A 3 -9.458 -4.523 -0.017 1.00 0.00 N ATOM 33 CA PRO A 3 -9.409 -3.106 0.351 1.00 0.00 C ATOM 34 C PRO A 3 -8.463 -2.855 1.519 1.00 0.00 C ATOM 35 O PRO A 3 -7.916 -1.761 1.665 1.00 0.00 O ATOM 36 CB PRO A 3 -10.857 -2.776 0.749 1.00 0.00 C ATOM 37 CG PRO A 3 -11.527 -4.095 0.939 1.00 0.00 C ATOM 38 CD PRO A 3 -10.829 -5.050 0.018 1.00 0.00 C ATOM 0 HA PRO A 3 -9.036 -2.487 -0.464 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -10.888 -2.185 1.664 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.354 -2.191 -0.025 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -11.451 -4.426 1.975 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -12.589 -4.031 0.702 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -10.860 -6.072 0.395 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -11.283 -5.062 -0.973 1.00 0.00 H new ATOM 46 N ALA A 4 -8.272 -3.876 2.349 1.00 0.00 N ATOM 47 CA ALA A 4 -7.392 -3.770 3.500 1.00 0.00 C ATOM 48 C ALA A 4 -5.933 -3.680 3.069 1.00 0.00 C ATOM 49 O ALA A 4 -5.149 -2.928 3.646 1.00 0.00 O ATOM 50 CB ALA A 4 -7.598 -4.955 4.433 1.00 0.00 C ATOM 0 H ALA A 4 -8.718 -4.787 2.242 1.00 0.00 H new ATOM 0 HA ALA A 4 -7.642 -2.854 4.035 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.932 -4.863 5.291 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -8.632 -4.972 4.776 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -7.377 -5.880 3.900 1.00 0.00 H new ATOM 56 N GLN A 5 -5.577 -4.454 2.048 1.00 0.00 N ATOM 57 CA GLN A 5 -4.213 -4.466 1.534 1.00 0.00 C ATOM 58 C GLN A 5 -3.843 -3.115 0.927 1.00 0.00 C ATOM 59 O GLN A 5 -2.669 -2.753 0.866 1.00 0.00 O ATOM 60 CB GLN A 5 -4.050 -5.570 0.487 1.00 0.00 C ATOM 61 CG GLN A 5 -4.585 -6.919 0.938 1.00 0.00 C ATOM 62 CD GLN A 5 -3.714 -8.072 0.481 1.00 0.00 C ATOM 63 OE1 GLN A 5 -3.043 -7.989 -0.547 1.00 0.00 O ATOM 64 NE2 GLN A 5 -3.721 -9.158 1.245 1.00 0.00 N ATOM 0 H GLN A 5 -6.216 -5.082 1.560 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.541 -4.663 2.369 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.564 -5.272 -0.427 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.993 -5.672 0.240 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -4.658 -6.932 2.025 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -5.594 -7.054 0.549 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -4.293 -9.184 2.089 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -3.155 -9.966 0.987 1.00 0.00 H new ATOM 73 N ARG A 6 -4.852 -2.375 0.477 1.00 0.00 N ATOM 74 CA ARG A 6 -4.630 -1.068 -0.124 1.00 0.00 C ATOM 75 C ARG A 6 -3.959 -0.129 0.868 1.00 0.00 C ATOM 76 O ARG A 6 -2.962 0.519 0.552 1.00 0.00 O ATOM 77 CB ARG A 6 -5.956 -0.468 -0.595 1.00 0.00 C ATOM 78 CG ARG A 6 -5.800 0.578 -1.688 1.00 0.00 C ATOM 79 CD ARG A 6 -4.991 0.046 -2.862 1.00 0.00 C ATOM 80 NE ARG A 6 -5.108 0.904 -4.040 1.00 0.00 N ATOM 81 CZ ARG A 6 -6.157 0.901 -4.858 1.00 0.00 C ATOM 82 NH1 ARG A 6 -7.184 0.091 -4.630 1.00 0.00 N ATOM 83 NH2 ARG A 6 -6.182 1.712 -5.906 1.00 0.00 N ATOM 0 H ARG A 6 -5.831 -2.660 0.518 1.00 0.00 H new ATOM 0 HA ARG A 6 -3.973 -1.195 -0.984 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.598 -1.270 -0.961 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.464 -0.017 0.258 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -6.784 0.891 -2.036 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.311 1.462 -1.279 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -3.943 -0.034 -2.574 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -5.330 -0.960 -3.110 1.00 0.00 H new ATOM 0 HE ARG A 6 -4.340 1.543 -4.247 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -7.172 -0.534 -3.824 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -7.985 0.094 -5.261 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -5.397 2.338 -6.085 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -6.986 1.710 -6.533 1.00 0.00 H new ATOM 97 N GLN A 7 -4.517 -0.065 2.069 1.00 0.00 N ATOM 98 CA GLN A 7 -3.979 0.793 3.117 1.00 0.00 C ATOM 99 C GLN A 7 -2.610 0.298 3.575 1.00 0.00 C ATOM 100 O GLN A 7 -1.764 1.085 3.998 1.00 0.00 O ATOM 101 CB GLN A 7 -4.940 0.846 4.307 1.00 0.00 C ATOM 102 CG GLN A 7 -5.884 2.037 4.272 1.00 0.00 C ATOM 103 CD GLN A 7 -7.125 1.822 5.114 1.00 0.00 C ATOM 104 OE1 GLN A 7 -7.971 0.986 4.794 1.00 0.00 O ATOM 105 NE2 GLN A 7 -7.243 2.577 6.201 1.00 0.00 N ATOM 0 H GLN A 7 -5.343 -0.597 2.343 1.00 0.00 H new ATOM 0 HA GLN A 7 -3.865 1.797 2.707 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -5.527 -0.072 4.331 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -4.361 0.878 5.230 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -5.358 2.923 4.627 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -6.178 2.232 3.241 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -6.519 3.258 6.430 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -8.058 2.476 6.806 1.00 0.00 H new ATOM 114 N ALA A 8 -2.400 -1.012 3.487 1.00 0.00 N ATOM 115 CA ALA A 8 -1.138 -1.612 3.892 1.00 0.00 C ATOM 116 C ALA A 8 0.029 -1.022 3.108 1.00 0.00 C ATOM 117 O ALA A 8 1.120 -0.836 3.645 1.00 0.00 O ATOM 118 CB ALA A 8 -1.190 -3.122 3.710 1.00 0.00 C ATOM 0 H ALA A 8 -3.090 -1.677 3.138 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.980 -1.389 4.947 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.239 -3.558 4.017 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.993 -3.535 4.321 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.375 -3.356 2.662 1.00 0.00 H new ATOM 124 N ARG A 9 -0.207 -0.734 1.833 1.00 0.00 N ATOM 125 CA ARG A 9 0.820 -0.172 0.977 1.00 0.00 C ATOM 126 C ARG A 9 0.690 1.346 0.880 1.00 0.00 C ATOM 127 O ARG A 9 1.665 2.074 1.069 1.00 0.00 O ATOM 128 CB ARG A 9 0.758 -0.798 -0.421 1.00 0.00 C ATOM 129 CG ARG A 9 -0.543 -0.527 -1.158 1.00 0.00 C ATOM 130 CD ARG A 9 -0.735 -1.484 -2.325 1.00 0.00 C ATOM 131 NE ARG A 9 -0.616 -0.807 -3.614 1.00 0.00 N ATOM 132 CZ ARG A 9 0.546 -0.542 -4.210 1.00 0.00 C ATOM 133 NH1 ARG A 9 1.690 -0.892 -3.636 1.00 0.00 N ATOM 134 NH2 ARG A 9 0.562 0.076 -5.384 1.00 0.00 N ATOM 0 H ARG A 9 -1.105 -0.883 1.372 1.00 0.00 H new ATOM 0 HA ARG A 9 1.787 -0.402 1.424 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.588 -0.417 -1.016 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.897 -1.876 -0.333 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.380 -0.623 -0.467 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.548 0.500 -1.524 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.005 -2.282 -2.265 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.716 -1.953 -2.251 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.473 -0.520 -4.086 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.683 -1.367 -2.733 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.576 -0.686 -4.098 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.315 0.348 -5.829 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.451 0.279 -5.841 1.00 0.00 H new ATOM 148 N LEU A 10 -0.516 1.820 0.581 1.00 0.00 N ATOM 149 CA LEU A 10 -0.765 3.248 0.456 1.00 0.00 C ATOM 150 C LEU A 10 -0.583 3.959 1.794 1.00 0.00 C ATOM 151 O LEU A 10 -0.098 5.090 1.844 1.00 0.00 O ATOM 152 CB LEU A 10 -2.176 3.499 -0.081 1.00 0.00 C ATOM 153 CG LEU A 10 -2.287 3.558 -1.606 1.00 0.00 C ATOM 154 CD1 LEU A 10 -3.720 3.845 -2.025 1.00 0.00 C ATOM 155 CD2 LEU A 10 -1.343 4.611 -2.167 1.00 0.00 C ATOM 0 H LEU A 10 -1.335 1.234 0.421 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.038 3.653 -0.248 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.834 2.711 0.286 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.544 4.439 0.332 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.000 2.588 -2.012 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.780 3.883 -3.113 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.373 3.055 -1.653 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.036 4.802 -1.610 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.434 4.640 -3.253 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.600 5.587 -1.755 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.317 4.362 -1.896 1.00 0.00 H new ATOM 167 N LEU A 11 -0.978 3.292 2.874 1.00 0.00 N ATOM 168 CA LEU A 11 -0.860 3.865 4.209 1.00 0.00 C ATOM 169 C LEU A 11 0.214 3.146 5.018 1.00 0.00 C ATOM 170 O LEU A 11 0.119 3.039 6.242 1.00 0.00 O ATOM 171 CB LEU A 11 -2.204 3.790 4.938 1.00 0.00 C ATOM 172 CG LEU A 11 -2.679 5.106 5.557 1.00 0.00 C ATOM 173 CD1 LEU A 11 -3.302 6.003 4.497 1.00 0.00 C ATOM 174 CD2 LEU A 11 -3.663 4.844 6.687 1.00 0.00 C ATOM 0 H LEU A 11 -1.382 2.356 2.850 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.569 4.910 4.105 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.962 3.442 4.236 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.131 3.041 5.726 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.813 5.621 5.973 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.634 6.934 4.957 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.563 6.222 3.726 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.156 5.496 4.048 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.988 5.793 7.113 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.527 4.305 6.299 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.179 4.246 7.459 1.00 0.00 H new ATOM 185 N ARG A 12 1.238 2.655 4.328 1.00 0.00 N ATOM 186 CA ARG A 12 2.334 1.947 4.978 1.00 0.00 C ATOM 187 C ARG A 12 3.356 1.476 3.953 1.00 0.00 C ATOM 188 O ARG A 12 3.906 0.379 4.055 1.00 0.00 O ATOM 189 CB ARG A 12 1.801 0.758 5.768 1.00 0.00 C ATOM 190 CG ARG A 12 1.703 1.011 7.265 1.00 0.00 C ATOM 191 CD ARG A 12 2.291 -0.138 8.068 1.00 0.00 C ATOM 192 NE ARG A 12 1.424 -0.535 9.174 1.00 0.00 N ATOM 193 CZ ARG A 12 1.554 -1.677 9.846 1.00 0.00 C ATOM 194 NH1 ARG A 12 2.515 -2.536 9.528 1.00 0.00 N ATOM 195 NH2 ARG A 12 0.722 -1.960 10.839 1.00 0.00 N ATOM 0 H ARG A 12 1.331 2.735 3.315 1.00 0.00 H new ATOM 0 HA ARG A 12 2.825 2.637 5.664 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.814 0.494 5.388 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.449 -0.101 5.596 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.227 1.934 7.513 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.659 1.152 7.543 1.00 0.00 H new ATOM 0 HD2 ARG A 12 2.454 -0.992 7.411 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.266 0.155 8.459 1.00 0.00 H new ATOM 0 HE ARG A 12 0.674 0.100 9.448 1.00 0.00 H new ATOM 0 HH11 ARG A 12 3.158 -2.322 8.766 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.610 -3.409 10.046 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.017 -1.303 11.088 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.821 -2.835 11.354 1.00 0.00 H new ATOM 209 N MET A 13 3.599 2.319 2.968 1.00 0.00 N ATOM 210 CA MET A 13 4.552 2.017 1.904 1.00 0.00 C ATOM 211 C MET A 13 5.904 1.604 2.479 1.00 0.00 C ATOM 212 O MET A 13 6.266 1.999 3.588 1.00 0.00 O ATOM 213 CB MET A 13 4.725 3.229 0.986 1.00 0.00 C ATOM 214 CG MET A 13 4.977 2.861 -0.466 1.00 0.00 C ATOM 215 SD MET A 13 3.481 2.935 -1.471 1.00 0.00 S ATOM 216 CE MET A 13 3.996 4.064 -2.761 1.00 0.00 C ATOM 0 H MET A 13 3.147 3.229 2.878 1.00 0.00 H new ATOM 0 HA MET A 13 4.156 1.183 1.325 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.831 3.849 1.045 1.00 0.00 H new ATOM 0 HB3 MET A 13 5.557 3.833 1.349 1.00 0.00 H new ATOM 0 HG2 MET A 13 5.724 3.536 -0.883 1.00 0.00 H new ATOM 0 HG3 MET A 13 5.393 1.855 -0.515 1.00 0.00 H new ATOM 0 HE1 MET A 13 3.176 4.212 -3.464 1.00 0.00 H new ATOM 0 HE2 MET A 13 4.271 5.021 -2.318 1.00 0.00 H new ATOM 0 HE3 MET A 13 4.855 3.647 -3.288 1.00 0.00 H new ATOM 226 N SER A 14 6.644 0.803 1.719 1.00 0.00 N ATOM 227 CA SER A 14 7.954 0.332 2.152 1.00 0.00 C ATOM 228 C SER A 14 7.844 -0.451 3.455 1.00 0.00 C ATOM 229 O SER A 14 8.650 -0.278 4.369 1.00 0.00 O ATOM 230 CB SER A 14 8.913 1.512 2.327 1.00 0.00 C ATOM 231 OG SER A 14 10.215 1.182 1.875 1.00 0.00 O ATOM 0 H SER A 14 6.358 0.466 0.800 1.00 0.00 H new ATOM 0 HA SER A 14 8.348 -0.332 1.383 1.00 0.00 H new ATOM 0 HB2 SER A 14 8.540 2.373 1.773 1.00 0.00 H new ATOM 0 HB3 SER A 14 8.952 1.801 3.377 1.00 0.00 H new ATOM 0 HG SER A 14 10.808 1.953 1.996 1.00 0.00 H new ATOM 237 N ALA A 15 6.838 -1.312 3.531 1.00 0.00 N ATOM 238 CA ALA A 15 6.612 -2.126 4.717 1.00 0.00 C ATOM 239 C ALA A 15 5.969 -3.460 4.355 1.00 0.00 C ATOM 240 O ALA A 15 6.393 -4.515 4.825 1.00 0.00 O ATOM 241 CB ALA A 15 5.743 -1.368 5.708 1.00 0.00 C ATOM 0 H ALA A 15 6.163 -1.465 2.782 1.00 0.00 H new ATOM 0 HA ALA A 15 7.577 -2.336 5.178 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.578 -1.983 6.593 1.00 0.00 H new ATOM 0 HB2 ALA A 15 6.243 -0.443 5.997 1.00 0.00 H new ATOM 0 HB3 ALA A 15 4.784 -1.133 5.246 1.00 0.00 H new ATOM 247 N TYR A 16 4.942 -3.401 3.515 1.00 0.00 N ATOM 248 CA TYR A 16 4.235 -4.603 3.085 1.00 0.00 C ATOM 249 C TYR A 16 4.600 -4.964 1.649 1.00 0.00 C ATOM 250 O TYR A 16 4.064 -4.392 0.699 1.00 0.00 O ATOM 251 CB TYR A 16 2.723 -4.400 3.209 1.00 0.00 C ATOM 252 CG TYR A 16 2.073 -5.302 4.234 1.00 0.00 C ATOM 253 CD1 TYR A 16 2.578 -5.396 5.524 1.00 0.00 C ATOM 254 CD2 TYR A 16 0.954 -6.059 3.910 1.00 0.00 C ATOM 255 CE1 TYR A 16 1.987 -6.219 6.463 1.00 0.00 C ATOM 256 CE2 TYR A 16 0.357 -6.885 4.844 1.00 0.00 C ATOM 257 CZ TYR A 16 0.878 -6.962 6.119 1.00 0.00 C ATOM 258 OH TYR A 16 0.286 -7.783 7.052 1.00 0.00 O ATOM 0 H TYR A 16 4.580 -2.534 3.118 1.00 0.00 H new ATOM 0 HA TYR A 16 4.537 -5.426 3.732 1.00 0.00 H new ATOM 0 HB2 TYR A 16 2.525 -3.361 3.474 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.260 -4.575 2.238 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.447 -4.816 5.798 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.544 -6.001 2.913 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.392 -6.280 7.462 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.513 -7.467 4.577 1.00 0.00 H new ATOM 0 HH TYR A 16 -0.484 -8.235 6.648 1.00 0.00 H new ATOM 268 N ALA A 17 5.513 -5.918 1.497 1.00 0.00 N ATOM 269 CA ALA A 17 5.949 -6.356 0.179 1.00 0.00 C ATOM 270 C ALA A 17 6.357 -7.826 0.196 1.00 0.00 C ATOM 271 O ALA A 17 7.542 -8.151 0.279 1.00 0.00 O ATOM 272 CB ALA A 17 7.102 -5.493 -0.311 1.00 0.00 C ATOM 0 H ALA A 17 5.965 -6.402 2.273 1.00 0.00 H new ATOM 0 HA ALA A 17 5.110 -6.246 -0.508 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.417 -5.833 -1.298 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.779 -4.454 -0.371 1.00 0.00 H new ATOM 0 HB3 ALA A 17 7.938 -5.573 0.384 1.00 0.00 H new ATOM 278 N ALA A 18 5.368 -8.710 0.121 1.00 0.00 N ATOM 279 CA ALA A 18 5.624 -10.145 0.130 1.00 0.00 C ATOM 280 C ALA A 18 6.337 -10.565 1.411 1.00 0.00 C ATOM 281 O ALA A 18 7.477 -11.029 1.376 1.00 0.00 O ATOM 282 CB ALA A 18 6.441 -10.542 -1.090 1.00 0.00 C ATOM 0 H ALA A 18 4.382 -8.458 0.053 1.00 0.00 H new ATOM 0 HA ALA A 18 4.666 -10.663 0.093 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.625 -11.616 -1.071 1.00 0.00 H new ATOM 0 HB2 ALA A 18 5.892 -10.284 -1.995 1.00 0.00 H new ATOM 0 HB3 ALA A 18 7.393 -10.011 -1.079 1.00 0.00 H new ATOM 288 N LYS A 19 5.659 -10.396 2.541 1.00 0.00 N ATOM 289 CA LYS A 19 6.228 -10.755 3.835 1.00 0.00 C ATOM 290 C LYS A 19 5.301 -11.702 4.593 1.00 0.00 C ATOM 291 O LYS A 19 4.611 -11.297 5.528 1.00 0.00 O ATOM 292 CB LYS A 19 6.484 -9.497 4.667 1.00 0.00 C ATOM 293 CG LYS A 19 7.216 -8.404 3.906 1.00 0.00 C ATOM 294 CD LYS A 19 8.695 -8.373 4.259 1.00 0.00 C ATOM 295 CE LYS A 19 9.441 -7.332 3.439 1.00 0.00 C ATOM 296 NZ LYS A 19 10.713 -6.918 4.094 1.00 0.00 N ATOM 0 H LYS A 19 4.715 -10.013 2.587 1.00 0.00 H new ATOM 0 HA LYS A 19 7.175 -11.266 3.660 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.531 -9.105 5.021 1.00 0.00 H new ATOM 0 HB3 LYS A 19 7.066 -9.766 5.549 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.100 -8.565 2.834 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.766 -7.437 4.133 1.00 0.00 H new ATOM 0 HD2 LYS A 19 8.812 -8.154 5.320 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.132 -9.356 4.086 1.00 0.00 H new ATOM 0 HE2 LYS A 19 9.656 -7.735 2.449 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.805 -6.458 3.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 11.192 -6.208 3.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 10.506 -6.510 5.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 11.331 -7.747 4.208 1.00 0.00 H new ATOM 310 N ARG A 20 5.292 -12.966 4.182 1.00 0.00 N ATOM 311 CA ARG A 20 4.451 -13.971 4.821 1.00 0.00 C ATOM 312 C ARG A 20 5.175 -14.618 5.998 1.00 0.00 C ATOM 313 O ARG A 20 6.257 -15.182 5.841 1.00 0.00 O ATOM 314 CB ARG A 20 4.040 -15.042 3.807 1.00 0.00 C ATOM 315 CG ARG A 20 2.664 -14.811 3.203 1.00 0.00 C ATOM 316 CD ARG A 20 1.873 -16.106 3.104 1.00 0.00 C ATOM 317 NE ARG A 20 2.364 -16.968 2.031 1.00 0.00 N ATOM 318 CZ ARG A 20 2.012 -18.243 1.886 1.00 0.00 C ATOM 319 NH1 ARG A 20 1.168 -18.808 2.741 1.00 0.00 N ATOM 320 NH2 ARG A 20 2.505 -18.956 0.882 1.00 0.00 N ATOM 0 H ARG A 20 5.857 -13.318 3.410 1.00 0.00 H new ATOM 0 HA ARG A 20 3.556 -13.475 5.197 1.00 0.00 H new ATOM 0 HB2 ARG A 20 4.779 -15.075 3.006 1.00 0.00 H new ATOM 0 HB3 ARG A 20 4.055 -16.017 4.294 1.00 0.00 H new ATOM 0 HG2 ARG A 20 2.114 -14.094 3.812 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.770 -14.372 2.211 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.931 -16.640 4.053 1.00 0.00 H new ATOM 0 HD3 ARG A 20 0.822 -15.876 2.932 1.00 0.00 H new ATOM 0 HE ARG A 20 3.014 -16.569 1.354 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.785 -18.264 3.515 1.00 0.00 H new ATOM 0 HH12 ARG A 20 0.902 -19.786 2.624 1.00 0.00 H new ATOM 0 HH21 ARG A 20 3.153 -18.527 0.222 1.00 0.00 H new ATOM 0 HH22 ARG A 20 2.236 -19.933 0.770 1.00 0.00 H new ATOM 334 N GLN A 21 4.570 -14.530 7.179 1.00 0.00 N ATOM 335 CA GLN A 21 5.156 -15.106 8.383 1.00 0.00 C ATOM 336 C GLN A 21 6.515 -14.480 8.681 1.00 0.00 C ATOM 337 O GLN A 21 7.540 -14.919 8.160 1.00 0.00 O ATOM 338 CB GLN A 21 5.297 -16.622 8.231 1.00 0.00 C ATOM 339 CG GLN A 21 4.764 -17.405 9.420 1.00 0.00 C ATOM 340 CD GLN A 21 3.979 -18.635 9.004 1.00 0.00 C ATOM 341 OE1 GLN A 21 2.870 -18.870 9.485 1.00 0.00 O ATOM 342 NE2 GLN A 21 4.553 -19.427 8.106 1.00 0.00 N ATOM 0 H GLN A 21 3.674 -14.065 7.327 1.00 0.00 H new ATOM 0 HA GLN A 21 4.490 -14.894 9.220 1.00 0.00 H new ATOM 0 HB2 GLN A 21 4.769 -16.939 7.332 1.00 0.00 H new ATOM 0 HB3 GLN A 21 6.349 -16.868 8.087 1.00 0.00 H new ATOM 0 HG2 GLN A 21 5.597 -17.708 10.054 1.00 0.00 H new ATOM 0 HG3 GLN A 21 4.126 -16.757 10.020 1.00 0.00 H new ATOM 0 HE21 GLN A 21 5.474 -19.193 7.734 1.00 0.00 H new ATOM 0 HE22 GLN A 21 4.073 -20.269 7.788 1.00 0.00 H new ATOM 351 N ALA A 22 6.515 -13.452 9.524 1.00 0.00 N ATOM 352 CA ALA A 22 7.747 -12.766 9.893 1.00 0.00 C ATOM 353 C ALA A 22 8.419 -12.147 8.672 1.00 0.00 C ATOM 354 O ALA A 22 8.091 -12.483 7.534 1.00 0.00 O ATOM 355 CB ALA A 22 8.697 -13.727 10.591 1.00 0.00 C ATOM 0 H ALA A 22 5.675 -13.076 9.964 1.00 0.00 H new ATOM 0 HA ALA A 22 7.492 -11.960 10.581 1.00 0.00 H new ATOM 0 HB1 ALA A 22 9.613 -13.201 10.861 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.223 -14.117 11.492 1.00 0.00 H new ATOM 0 HB3 ALA A 22 8.937 -14.553 9.921 1.00 0.00 H new ATOM 361 N SER A 23 9.362 -11.243 8.918 1.00 0.00 N ATOM 362 CA SER A 23 10.082 -10.577 7.837 1.00 0.00 C ATOM 363 C SER A 23 11.559 -10.958 7.854 1.00 0.00 C ATOM 364 O SER A 23 12.223 -10.791 6.810 1.00 0.00 O ATOM 365 CB SER A 23 9.934 -9.060 7.958 1.00 0.00 C ATOM 366 OG SER A 23 9.945 -8.652 9.316 1.00 0.00 O ATOM 367 OXT SER A 23 12.039 -11.420 8.910 1.00 0.00 O ATOM 0 H SER A 23 9.645 -10.955 9.854 1.00 0.00 H new ATOM 0 HA SER A 23 9.651 -10.903 6.890 1.00 0.00 H new ATOM 0 HB2 SER A 23 10.745 -8.569 7.421 1.00 0.00 H new ATOM 0 HB3 SER A 23 9.003 -8.744 7.488 1.00 0.00 H new ATOM 0 HG SER A 23 9.851 -7.678 9.366 1.00 0.00 H new TER 373 SER A 23