USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=7 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+ 170:sc= 0 (180deg=-0.111) USER MOD Single : A 2 THR OG1 : rot 180:sc= -1.21 USER MOD Single : A 5 GLN : amide:sc= -0.026 K(o=-0.026,f=-0.54) USER MOD Single : A 7 GLN :FLIP amide:sc= 0.175 F(o=-0.74,f=0.18) USER MOD Single : A 13 MET CE :methyl -149:sc= -0.494 (180deg=-1.05) USER MOD Single : A 14 SER OG : rot 180:sc= -1.03 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 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 43:sc= 1.1 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -6.546 -8.704 -2.949 1.00 0.00 N ATOM 2 CA GLU A 1 -7.822 -8.216 -3.536 1.00 0.00 C ATOM 3 C GLU A 1 -8.783 -7.745 -2.448 1.00 0.00 C ATOM 4 O GLU A 1 -9.897 -8.256 -2.325 1.00 0.00 O ATOM 5 CB GLU A 1 -8.452 -9.352 -4.345 1.00 0.00 C ATOM 6 CG GLU A 1 -8.672 -10.623 -3.542 1.00 0.00 C ATOM 7 CD GLU A 1 -9.787 -11.481 -4.105 1.00 0.00 C ATOM 8 OE1 GLU A 1 -10.688 -10.925 -4.769 1.00 0.00 O ATOM 9 OE2 GLU A 1 -9.760 -12.710 -3.883 1.00 0.00 O ATOM 0 H1 GLU A 1 -5.981 -9.172 -3.686 1.00 0.00 H new ATOM 0 H2 GLU A 1 -6.012 -7.900 -2.562 1.00 0.00 H new ATOM 0 H3 GLU A 1 -6.751 -9.382 -2.188 1.00 0.00 H new ATOM 0 HA GLU A 1 -7.617 -7.364 -4.184 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -9.408 -9.015 -4.745 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -7.812 -9.578 -5.198 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -7.748 -11.201 -3.523 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -8.906 -10.361 -2.510 1.00 0.00 H new ATOM 18 N THR A 2 -8.345 -6.768 -1.661 1.00 0.00 N ATOM 19 CA THR A 2 -9.167 -6.228 -0.584 1.00 0.00 C ATOM 20 C THR A 2 -8.654 -4.859 -0.140 1.00 0.00 C ATOM 21 O THR A 2 -7.459 -4.575 -0.234 1.00 0.00 O ATOM 22 CB THR A 2 -9.185 -7.191 0.603 1.00 0.00 C ATOM 23 OG1 THR A 2 -9.751 -6.572 1.744 1.00 0.00 O ATOM 24 CG2 THR A 2 -7.809 -7.691 0.990 1.00 0.00 C ATOM 0 H THR A 2 -7.426 -6.334 -1.749 1.00 0.00 H new ATOM 0 HA THR A 2 -10.183 -6.109 -0.960 1.00 0.00 H new ATOM 0 HB THR A 2 -9.785 -8.040 0.275 1.00 0.00 H new ATOM 0 HG1 THR A 2 -9.755 -7.205 2.492 1.00 0.00 H new ATOM 0 HG21 THR A 2 -7.894 -8.370 1.839 1.00 0.00 H new ATOM 0 HG22 THR A 2 -7.363 -8.218 0.147 1.00 0.00 H new ATOM 0 HG23 THR A 2 -7.178 -6.845 1.264 1.00 0.00 H new ATOM 32 N PRO A 3 -9.555 -3.990 0.350 1.00 0.00 N ATOM 33 CA PRO A 3 -9.189 -2.644 0.807 1.00 0.00 C ATOM 34 C PRO A 3 -8.048 -2.662 1.820 1.00 0.00 C ATOM 35 O PRO A 3 -7.165 -1.806 1.787 1.00 0.00 O ATOM 36 CB PRO A 3 -10.473 -2.128 1.459 1.00 0.00 C ATOM 37 CG PRO A 3 -11.568 -2.891 0.800 1.00 0.00 C ATOM 38 CD PRO A 3 -11.001 -4.249 0.494 1.00 0.00 C ATOM 0 HA PRO A 3 -8.830 -2.021 -0.013 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -10.465 -2.297 2.536 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.591 -1.055 1.306 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -12.437 -2.969 1.453 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -11.898 -2.392 -0.111 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -11.204 -4.959 1.295 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -11.427 -4.667 -0.418 1.00 0.00 H new ATOM 46 N ALA A 4 -8.075 -3.638 2.723 1.00 0.00 N ATOM 47 CA ALA A 4 -7.048 -3.762 3.746 1.00 0.00 C ATOM 48 C ALA A 4 -5.659 -3.860 3.125 1.00 0.00 C ATOM 49 O ALA A 4 -4.680 -3.372 3.689 1.00 0.00 O ATOM 50 CB ALA A 4 -7.321 -4.975 4.623 1.00 0.00 C ATOM 0 H ALA A 4 -8.800 -4.355 2.765 1.00 0.00 H new ATOM 0 HA ALA A 4 -7.078 -2.864 4.364 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.545 -5.056 5.384 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -8.292 -4.864 5.105 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -7.322 -5.875 4.009 1.00 0.00 H new ATOM 56 N GLN A 5 -5.584 -4.495 1.960 1.00 0.00 N ATOM 57 CA GLN A 5 -4.313 -4.659 1.262 1.00 0.00 C ATOM 58 C GLN A 5 -3.813 -3.325 0.717 1.00 0.00 C ATOM 59 O GLN A 5 -2.653 -2.961 0.914 1.00 0.00 O ATOM 60 CB GLN A 5 -4.461 -5.666 0.120 1.00 0.00 C ATOM 61 CG GLN A 5 -4.202 -7.104 0.540 1.00 0.00 C ATOM 62 CD GLN A 5 -2.723 -7.432 0.614 1.00 0.00 C ATOM 63 OE1 GLN A 5 -1.949 -7.068 -0.272 1.00 0.00 O ATOM 64 NE2 GLN A 5 -2.322 -8.124 1.674 1.00 0.00 N ATOM 0 H GLN A 5 -6.386 -4.904 1.480 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.581 -5.035 1.977 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -5.468 -5.592 -0.291 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.770 -5.400 -0.680 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -4.659 -7.282 1.513 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.685 -7.778 -0.167 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -2.997 -8.405 2.385 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.339 -8.374 1.778 1.00 0.00 H new ATOM 73 N ARG A 6 -4.692 -2.600 0.032 1.00 0.00 N ATOM 74 CA ARG A 6 -4.339 -1.310 -0.538 1.00 0.00 C ATOM 75 C ARG A 6 -3.886 -0.345 0.551 1.00 0.00 C ATOM 76 O ARG A 6 -2.871 0.336 0.411 1.00 0.00 O ATOM 77 CB ARG A 6 -5.527 -0.720 -1.299 1.00 0.00 C ATOM 78 CG ARG A 6 -5.126 0.109 -2.507 1.00 0.00 C ATOM 79 CD ARG A 6 -4.697 1.510 -2.103 1.00 0.00 C ATOM 80 NE ARG A 6 -3.604 2.010 -2.933 1.00 0.00 N ATOM 81 CZ ARG A 6 -3.772 2.521 -4.151 1.00 0.00 C ATOM 82 NH1 ARG A 6 -4.984 2.600 -4.684 1.00 0.00 N ATOM 83 NH2 ARG A 6 -2.723 2.953 -4.837 1.00 0.00 N ATOM 0 H ARG A 6 -5.655 -2.887 -0.141 1.00 0.00 H new ATOM 0 HA ARG A 6 -3.514 -1.461 -1.234 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.177 -1.531 -1.626 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.110 -0.098 -0.620 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.310 -0.385 -3.034 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.963 0.170 -3.202 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -5.549 2.186 -2.180 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.386 1.507 -1.058 1.00 0.00 H new ATOM 0 HE ARG A 6 -2.657 1.965 -2.558 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -5.794 2.268 -4.160 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -5.106 2.993 -5.618 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.789 2.894 -4.432 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -2.850 3.345 -5.770 1.00 0.00 H new ATOM 97 N GLN A 7 -4.648 -0.297 1.637 1.00 0.00 N ATOM 98 CA GLN A 7 -4.330 0.580 2.758 1.00 0.00 C ATOM 99 C GLN A 7 -2.983 0.206 3.370 1.00 0.00 C ATOM 100 O GLN A 7 -2.242 1.068 3.841 1.00 0.00 O ATOM 101 CB GLN A 7 -5.428 0.505 3.820 1.00 0.00 C ATOM 102 CG GLN A 7 -6.382 1.689 3.791 1.00 0.00 C ATOM 103 CD GLN A 7 -7.826 1.273 3.575 1.00 0.00 C ATOM 104 OE1 GLN A 7 -8.747 1.971 4.227 1.00 0.00 O flip ATOM 105 NE2 GLN A 7 -8.108 0.334 2.830 1.00 0.00 N flip ATOM 0 H GLN A 7 -5.492 -0.856 1.766 1.00 0.00 H new ATOM 0 HA GLN A 7 -4.269 1.602 2.385 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -5.997 -0.414 3.678 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -4.966 0.445 4.805 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -6.303 2.237 4.730 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -6.082 2.372 2.996 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -7.367 -0.175 2.348 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -9.083 0.065 2.695 1.00 0.00 H new ATOM 114 N ALA A 8 -2.675 -1.085 3.358 1.00 0.00 N ATOM 115 CA ALA A 8 -1.422 -1.578 3.909 1.00 0.00 C ATOM 116 C ALA A 8 -0.222 -0.984 3.175 1.00 0.00 C ATOM 117 O ALA A 8 0.875 -0.907 3.726 1.00 0.00 O ATOM 118 CB ALA A 8 -1.382 -3.097 3.847 1.00 0.00 C ATOM 0 H ALA A 8 -3.279 -1.810 2.971 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.365 -1.264 4.951 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.439 -3.453 4.262 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -2.211 -3.507 4.424 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.467 -3.421 2.810 1.00 0.00 H new ATOM 124 N ARG A 9 -0.438 -0.567 1.929 1.00 0.00 N ATOM 125 CA ARG A 9 0.622 0.013 1.123 1.00 0.00 C ATOM 126 C ARG A 9 0.983 1.405 1.624 1.00 0.00 C ATOM 127 O ARG A 9 2.109 1.651 2.054 1.00 0.00 O ATOM 128 CB ARG A 9 0.195 0.084 -0.344 1.00 0.00 C ATOM 129 CG ARG A 9 -0.005 -1.278 -0.989 1.00 0.00 C ATOM 130 CD ARG A 9 -0.295 -1.155 -2.476 1.00 0.00 C ATOM 131 NE ARG A 9 0.531 -2.059 -3.272 1.00 0.00 N ATOM 132 CZ ARG A 9 1.804 -1.824 -3.579 1.00 0.00 C ATOM 133 NH1 ARG A 9 2.403 -0.717 -3.156 1.00 0.00 N ATOM 134 NH2 ARG A 9 2.483 -2.698 -4.309 1.00 0.00 N ATOM 0 H ARG A 9 -1.342 -0.622 1.459 1.00 0.00 H new ATOM 0 HA ARG A 9 1.501 -0.626 1.209 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.734 0.650 -0.416 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.949 0.635 -0.906 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.887 -1.886 -0.841 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.829 -1.796 -0.499 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.348 -1.370 -2.659 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.120 -0.128 -2.796 1.00 0.00 H new ATOM 0 HE ARG A 9 0.107 -2.922 -3.613 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.887 -0.041 -2.592 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.379 -0.542 -3.395 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.029 -3.551 -4.636 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.459 -2.517 -4.544 1.00 0.00 H new ATOM 148 N LEU A 10 0.015 2.311 1.561 1.00 0.00 N ATOM 149 CA LEU A 10 0.222 3.683 2.004 1.00 0.00 C ATOM 150 C LEU A 10 0.612 3.731 3.478 1.00 0.00 C ATOM 151 O LEU A 10 1.221 4.698 3.937 1.00 0.00 O ATOM 152 CB LEU A 10 -1.039 4.521 1.769 1.00 0.00 C ATOM 153 CG LEU A 10 -2.363 3.797 2.032 1.00 0.00 C ATOM 154 CD1 LEU A 10 -3.276 4.648 2.901 1.00 0.00 C ATOM 155 CD2 LEU A 10 -3.049 3.446 0.719 1.00 0.00 C ATOM 0 H LEU A 10 -0.922 2.119 1.207 1.00 0.00 H new ATOM 0 HA LEU A 10 1.040 4.102 1.418 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.993 5.404 2.407 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.035 4.873 0.737 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.148 2.872 2.566 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.211 4.116 3.076 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.788 4.848 3.855 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.484 5.591 2.396 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.988 2.932 0.925 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.250 4.359 0.158 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.401 2.795 0.132 1.00 0.00 H new ATOM 167 N LEU A 11 0.258 2.684 4.218 1.00 0.00 N ATOM 168 CA LEU A 11 0.572 2.611 5.639 1.00 0.00 C ATOM 169 C LEU A 11 2.067 2.400 5.857 1.00 0.00 C ATOM 170 O LEU A 11 2.717 3.175 6.559 1.00 0.00 O ATOM 171 CB LEU A 11 -0.221 1.481 6.300 1.00 0.00 C ATOM 172 CG LEU A 11 -1.454 1.930 7.085 1.00 0.00 C ATOM 173 CD1 LEU A 11 -2.553 0.880 7.006 1.00 0.00 C ATOM 174 CD2 LEU A 11 -1.091 2.223 8.533 1.00 0.00 C ATOM 0 H LEU A 11 -0.247 1.875 3.856 1.00 0.00 H new ATOM 0 HA LEU A 11 0.290 3.558 6.098 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.536 0.779 5.528 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.442 0.938 6.973 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.829 2.849 6.636 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.421 1.219 7.571 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.835 0.726 5.964 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.191 -0.058 7.426 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -1.982 2.541 9.074 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.687 1.323 8.996 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.343 3.016 8.567 1.00 0.00 H new ATOM 185 N ARG A 12 2.608 1.348 5.251 1.00 0.00 N ATOM 186 CA ARG A 12 4.026 1.035 5.378 1.00 0.00 C ATOM 187 C ARG A 12 4.390 -0.196 4.558 1.00 0.00 C ATOM 188 O ARG A 12 5.225 -1.007 4.959 1.00 0.00 O ATOM 189 CB ARG A 12 4.386 0.809 6.842 1.00 0.00 C ATOM 190 CG ARG A 12 5.233 1.917 7.446 1.00 0.00 C ATOM 191 CD ARG A 12 5.245 1.839 8.964 1.00 0.00 C ATOM 192 NE ARG A 12 5.540 0.488 9.436 1.00 0.00 N ATOM 193 CZ ARG A 12 4.873 -0.127 10.414 1.00 0.00 C ATOM 194 NH1 ARG A 12 3.875 0.485 11.043 1.00 0.00 N ATOM 195 NH2 ARG A 12 5.208 -1.359 10.767 1.00 0.00 N ATOM 0 H ARG A 12 2.084 0.697 4.666 1.00 0.00 H new ATOM 0 HA ARG A 12 4.595 1.883 4.995 1.00 0.00 H new ATOM 0 HB2 ARG A 12 3.468 0.711 7.421 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.923 -0.135 6.932 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.253 1.845 7.068 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.845 2.886 7.133 1.00 0.00 H new ATOM 0 HD2 ARG A 12 5.989 2.532 9.358 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.277 2.156 9.352 1.00 0.00 H new ATOM 0 HE ARG A 12 6.305 -0.017 8.989 1.00 0.00 H new ATOM 0 HH11 ARG A 12 3.612 1.435 10.779 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.372 0.005 11.789 1.00 0.00 H new ATOM 0 HH21 ARG A 12 5.974 -1.835 10.291 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.700 -1.831 11.514 1.00 0.00 H new ATOM 209 N MET A 13 3.757 -0.317 3.409 1.00 0.00 N ATOM 210 CA MET A 13 3.998 -1.440 2.512 1.00 0.00 C ATOM 211 C MET A 13 4.005 -0.980 1.056 1.00 0.00 C ATOM 212 O MET A 13 3.328 -1.558 0.206 1.00 0.00 O ATOM 213 CB MET A 13 2.934 -2.522 2.715 1.00 0.00 C ATOM 214 CG MET A 13 3.289 -3.853 2.070 1.00 0.00 C ATOM 215 SD MET A 13 3.938 -5.048 3.255 1.00 0.00 S ATOM 216 CE MET A 13 4.477 -6.356 2.156 1.00 0.00 C ATOM 0 H MET A 13 3.066 0.351 3.068 1.00 0.00 H new ATOM 0 HA MET A 13 4.977 -1.858 2.747 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.782 -2.675 3.784 1.00 0.00 H new ATOM 0 HB3 MET A 13 1.987 -2.170 2.305 1.00 0.00 H new ATOM 0 HG2 MET A 13 2.403 -4.268 1.590 1.00 0.00 H new ATOM 0 HG3 MET A 13 4.028 -3.687 1.286 1.00 0.00 H new ATOM 0 HE1 MET A 13 4.381 -7.318 2.660 1.00 0.00 H new ATOM 0 HE2 MET A 13 3.860 -6.354 1.258 1.00 0.00 H new ATOM 0 HE3 MET A 13 5.519 -6.194 1.881 1.00 0.00 H new ATOM 226 N SER A 14 4.777 0.065 0.777 1.00 0.00 N ATOM 227 CA SER A 14 4.876 0.604 -0.573 1.00 0.00 C ATOM 228 C SER A 14 6.334 0.748 -0.997 1.00 0.00 C ATOM 229 O SER A 14 7.130 1.387 -0.308 1.00 0.00 O ATOM 230 CB SER A 14 4.172 1.961 -0.657 1.00 0.00 C ATOM 231 OG SER A 14 2.831 1.814 -1.089 1.00 0.00 O ATOM 0 H SER A 14 5.343 0.555 1.469 1.00 0.00 H new ATOM 0 HA SER A 14 4.386 -0.094 -1.252 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.192 2.445 0.319 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.710 2.611 -1.347 1.00 0.00 H new ATOM 0 HG SER A 14 2.403 2.695 -1.133 1.00 0.00 H new ATOM 237 N ALA A 15 6.677 0.156 -2.138 1.00 0.00 N ATOM 238 CA ALA A 15 8.032 0.220 -2.661 1.00 0.00 C ATOM 239 C ALA A 15 9.065 -0.202 -1.623 1.00 0.00 C ATOM 240 O ALA A 15 10.241 0.153 -1.720 1.00 0.00 O ATOM 241 CB ALA A 15 8.313 1.623 -3.138 1.00 0.00 C ATOM 0 H ALA A 15 6.028 -0.376 -2.719 1.00 0.00 H new ATOM 0 HA ALA A 15 8.110 -0.480 -3.493 1.00 0.00 H new ATOM 0 HB1 ALA A 15 9.328 1.677 -3.531 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.605 1.889 -3.923 1.00 0.00 H new ATOM 0 HB3 ALA A 15 8.209 2.318 -2.305 1.00 0.00 H new ATOM 247 N TYR A 16 8.620 -0.959 -0.634 1.00 0.00 N ATOM 248 CA TYR A 16 9.501 -1.434 0.427 1.00 0.00 C ATOM 249 C TYR A 16 9.387 -2.947 0.595 1.00 0.00 C ATOM 250 O TYR A 16 8.763 -3.432 1.540 1.00 0.00 O ATOM 251 CB TYR A 16 9.168 -0.736 1.747 1.00 0.00 C ATOM 252 CG TYR A 16 10.082 -1.127 2.887 1.00 0.00 C ATOM 253 CD1 TYR A 16 11.451 -0.903 2.813 1.00 0.00 C ATOM 254 CD2 TYR A 16 9.575 -1.718 4.037 1.00 0.00 C ATOM 255 CE1 TYR A 16 12.289 -1.258 3.853 1.00 0.00 C ATOM 256 CE2 TYR A 16 10.406 -2.075 5.082 1.00 0.00 C ATOM 257 CZ TYR A 16 11.762 -1.843 4.985 1.00 0.00 C ATOM 258 OH TYR A 16 12.593 -2.198 6.023 1.00 0.00 O ATOM 0 H TYR A 16 7.650 -1.260 -0.541 1.00 0.00 H new ATOM 0 HA TYR A 16 10.527 -1.195 0.146 1.00 0.00 H new ATOM 0 HB2 TYR A 16 9.223 0.343 1.602 1.00 0.00 H new ATOM 0 HB3 TYR A 16 8.139 -0.968 2.022 1.00 0.00 H new ATOM 0 HD1 TYR A 16 11.867 -0.444 1.928 1.00 0.00 H new ATOM 0 HD2 TYR A 16 8.514 -1.902 4.116 1.00 0.00 H new ATOM 0 HE1 TYR A 16 13.351 -1.078 3.779 1.00 0.00 H new ATOM 0 HE2 TYR A 16 9.996 -2.533 5.970 1.00 0.00 H new ATOM 0 HH TYR A 16 12.063 -2.597 6.745 1.00 0.00 H new ATOM 268 N ALA A 17 9.994 -3.686 -0.327 1.00 0.00 N ATOM 269 CA ALA A 17 9.962 -5.143 -0.281 1.00 0.00 C ATOM 270 C ALA A 17 8.531 -5.666 -0.342 1.00 0.00 C ATOM 271 O ALA A 17 7.575 -4.905 -0.200 1.00 0.00 O ATOM 272 CB ALA A 17 10.656 -5.644 0.977 1.00 0.00 C ATOM 0 H ALA A 17 10.514 -3.300 -1.115 1.00 0.00 H new ATOM 0 HA ALA A 17 10.494 -5.521 -1.154 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.626 -6.733 1.000 1.00 0.00 H new ATOM 0 HB2 ALA A 17 11.694 -5.310 0.978 1.00 0.00 H new ATOM 0 HB3 ALA A 17 10.147 -5.248 1.856 1.00 0.00 H new ATOM 278 N ALA A 18 8.393 -6.971 -0.552 1.00 0.00 N ATOM 279 CA ALA A 18 7.080 -7.597 -0.631 1.00 0.00 C ATOM 280 C ALA A 18 7.073 -8.951 0.073 1.00 0.00 C ATOM 281 O ALA A 18 7.569 -9.942 -0.463 1.00 0.00 O ATOM 282 CB ALA A 18 6.657 -7.752 -2.085 1.00 0.00 C ATOM 0 H ALA A 18 9.175 -7.615 -0.670 1.00 0.00 H new ATOM 0 HA ALA A 18 6.365 -6.950 -0.123 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.674 -8.221 -2.130 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.613 -6.771 -2.558 1.00 0.00 H new ATOM 0 HB3 ALA A 18 7.381 -8.375 -2.610 1.00 0.00 H new ATOM 288 N LYS A 19 6.508 -8.984 1.275 1.00 0.00 N ATOM 289 CA LYS A 19 6.435 -10.215 2.053 1.00 0.00 C ATOM 290 C LYS A 19 7.830 -10.765 2.334 1.00 0.00 C ATOM 291 O LYS A 19 8.383 -11.518 1.532 1.00 0.00 O ATOM 292 CB LYS A 19 5.599 -11.261 1.313 1.00 0.00 C ATOM 293 CG LYS A 19 4.114 -10.938 1.277 1.00 0.00 C ATOM 294 CD LYS A 19 3.328 -11.810 2.244 1.00 0.00 C ATOM 295 CE LYS A 19 1.838 -11.768 1.945 1.00 0.00 C ATOM 296 NZ LYS A 19 1.071 -12.708 2.810 1.00 0.00 N ATOM 0 H LYS A 19 6.094 -8.172 1.732 1.00 0.00 H new ATOM 0 HA LYS A 19 5.957 -9.986 3.006 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.967 -11.352 0.291 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.740 -12.231 1.790 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.963 -9.888 1.528 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.734 -11.082 0.265 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.684 -12.838 2.181 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.505 -11.474 3.266 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.467 -10.754 2.092 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.671 -12.020 0.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.060 -12.649 2.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.408 -13.679 2.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.210 -12.453 3.809 1.00 0.00 H new ATOM 310 N ARG A 20 8.393 -10.386 3.476 1.00 0.00 N ATOM 311 CA ARG A 20 9.724 -10.842 3.862 1.00 0.00 C ATOM 312 C ARG A 20 9.750 -12.357 4.035 1.00 0.00 C ATOM 313 O ARG A 20 8.805 -12.949 4.556 1.00 0.00 O ATOM 314 CB ARG A 20 10.165 -10.157 5.158 1.00 0.00 C ATOM 315 CG ARG A 20 11.570 -9.582 5.092 1.00 0.00 C ATOM 316 CD ARG A 20 12.286 -9.703 6.428 1.00 0.00 C ATOM 317 NE ARG A 20 12.114 -8.510 7.253 1.00 0.00 N ATOM 318 CZ ARG A 20 12.593 -7.310 6.930 1.00 0.00 C ATOM 319 NH1 ARG A 20 13.273 -7.141 5.802 1.00 0.00 N ATOM 320 NH2 ARG A 20 12.392 -6.278 7.736 1.00 0.00 N ATOM 0 H ARG A 20 7.948 -9.764 4.151 1.00 0.00 H new ATOM 0 HA ARG A 20 10.419 -10.575 3.066 1.00 0.00 H new ATOM 0 HB2 ARG A 20 9.464 -9.356 5.393 1.00 0.00 H new ATOM 0 HB3 ARG A 20 10.113 -10.876 5.976 1.00 0.00 H new ATOM 0 HG2 ARG A 20 12.141 -10.103 4.324 1.00 0.00 H new ATOM 0 HG3 ARG A 20 11.522 -8.534 4.798 1.00 0.00 H new ATOM 0 HD2 ARG A 20 11.906 -10.572 6.965 1.00 0.00 H new ATOM 0 HD3 ARG A 20 13.349 -9.874 6.255 1.00 0.00 H new ATOM 0 HE ARG A 20 11.597 -8.601 8.127 1.00 0.00 H new ATOM 0 HH11 ARG A 20 13.431 -7.932 5.178 1.00 0.00 H new ATOM 0 HH12 ARG A 20 13.638 -6.220 5.559 1.00 0.00 H new ATOM 0 HH21 ARG A 20 11.871 -6.403 8.604 1.00 0.00 H new ATOM 0 HH22 ARG A 20 12.759 -5.359 7.489 1.00 0.00 H new ATOM 334 N GLN A 21 10.838 -12.978 3.592 1.00 0.00 N ATOM 335 CA GLN A 21 10.988 -14.425 3.697 1.00 0.00 C ATOM 336 C GLN A 21 12.357 -14.793 4.258 1.00 0.00 C ATOM 337 O GLN A 21 13.389 -14.426 3.695 1.00 0.00 O ATOM 338 CB GLN A 21 10.793 -15.077 2.327 1.00 0.00 C ATOM 339 CG GLN A 21 10.396 -16.542 2.400 1.00 0.00 C ATOM 340 CD GLN A 21 11.123 -17.394 1.379 1.00 0.00 C ATOM 341 OE1 GLN A 21 11.032 -17.155 0.176 1.00 0.00 O ATOM 342 NE2 GLN A 21 11.851 -18.398 1.857 1.00 0.00 N ATOM 0 H GLN A 21 11.629 -12.502 3.157 1.00 0.00 H new ATOM 0 HA GLN A 21 10.225 -14.796 4.382 1.00 0.00 H new ATOM 0 HB2 GLN A 21 10.027 -14.529 1.779 1.00 0.00 H new ATOM 0 HB3 GLN A 21 11.718 -14.988 1.757 1.00 0.00 H new ATOM 0 HG2 GLN A 21 10.605 -16.922 3.400 1.00 0.00 H new ATOM 0 HG3 GLN A 21 9.321 -16.632 2.243 1.00 0.00 H new ATOM 0 HE21 GLN A 21 11.898 -18.560 2.863 1.00 0.00 H new ATOM 0 HE22 GLN A 21 12.362 -19.007 1.218 1.00 0.00 H new ATOM 351 N ALA A 22 12.360 -15.521 5.370 1.00 0.00 N ATOM 352 CA ALA A 22 13.603 -15.941 6.007 1.00 0.00 C ATOM 353 C ALA A 22 14.225 -17.123 5.272 1.00 0.00 C ATOM 354 O ALA A 22 13.718 -17.559 4.237 1.00 0.00 O ATOM 355 CB ALA A 22 13.355 -16.295 7.466 1.00 0.00 C ATOM 0 H ALA A 22 11.515 -15.832 5.849 1.00 0.00 H new ATOM 0 HA ALA A 22 14.305 -15.109 5.961 1.00 0.00 H new ATOM 0 HB1 ALA A 22 14.291 -16.607 7.929 1.00 0.00 H new ATOM 0 HB2 ALA A 22 12.963 -15.423 7.990 1.00 0.00 H new ATOM 0 HB3 ALA A 22 12.632 -17.109 7.525 1.00 0.00 H new ATOM 361 N SER A 23 15.325 -17.638 5.811 1.00 0.00 N ATOM 362 CA SER A 23 16.015 -18.770 5.205 1.00 0.00 C ATOM 363 C SER A 23 17.080 -19.325 6.145 1.00 0.00 C ATOM 364 O SER A 23 17.812 -18.517 6.753 1.00 0.00 O ATOM 365 CB SER A 23 16.656 -18.353 3.880 1.00 0.00 C ATOM 366 OG SER A 23 15.775 -18.578 2.793 1.00 0.00 O ATOM 367 OXT SER A 23 17.171 -20.566 6.267 1.00 0.00 O ATOM 0 H SER A 23 15.758 -17.289 6.666 1.00 0.00 H new ATOM 0 HA SER A 23 15.280 -19.552 5.016 1.00 0.00 H new ATOM 0 HB2 SER A 23 16.927 -17.298 3.920 1.00 0.00 H new ATOM 0 HB3 SER A 23 17.578 -18.913 3.727 1.00 0.00 H new ATOM 0 HG SER A 23 14.873 -18.284 3.037 1.00 0.00 H new TER 373 SER A 23