USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 358 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 Set 1.1: A 35 HIS : no HD1:sc= -0.514 K(o=-0.51,f=-1.7) USER MOD Set 1.2: A 38 LYS NZ :NH3+ 173:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -3.82! C(o=-3.8!,f=-5!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.234 K(o=-0.23,f=-1.4!) USER MOD Single : A 20 HIS : no HD1:sc= -0.326 K(o=-0.33,f=-1.3) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot -58:sc= 0.877 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 162:sc= -0.0772 (180deg=-0.494) USER MOD ----------------------------------------------------------------- ATOM 21 N VAL A 3 27.536 -2.491 40.672 1.00 0.00 N ATOM 22 CA VAL A 3 28.224 -2.868 39.431 1.00 0.00 C ATOM 23 C VAL A 3 29.468 -3.709 39.719 1.00 0.00 C ATOM 24 O VAL A 3 30.302 -3.913 38.839 1.00 0.00 O ATOM 25 CB VAL A 3 28.616 -1.618 38.629 1.00 0.00 C ATOM 26 CG1 VAL A 3 27.353 -0.879 38.183 1.00 0.00 C ATOM 27 CG2 VAL A 3 29.478 -0.677 39.485 1.00 0.00 C ATOM 0 HA VAL A 3 27.532 -3.468 38.841 1.00 0.00 H new ATOM 0 HB VAL A 3 29.191 -1.930 37.757 1.00 0.00 H new ATOM 0 HG11 VAL A 3 27.632 0.008 37.614 1.00 0.00 H new ATOM 0 HG12 VAL A 3 26.749 -1.536 37.558 1.00 0.00 H new ATOM 0 HG13 VAL A 3 26.777 -0.581 39.059 1.00 0.00 H new ATOM 0 HG21 VAL A 3 29.746 0.203 38.901 1.00 0.00 H new ATOM 0 HG22 VAL A 3 28.915 -0.369 40.367 1.00 0.00 H new ATOM 0 HG23 VAL A 3 30.385 -1.196 39.796 1.00 0.00 H new ATOM 37 N GLU A 4 29.593 -4.187 40.953 1.00 0.00 N ATOM 38 CA GLU A 4 30.748 -5.000 41.326 1.00 0.00 C ATOM 39 C GLU A 4 30.739 -6.333 40.577 1.00 0.00 C ATOM 40 O GLU A 4 31.774 -6.986 40.445 1.00 0.00 O ATOM 41 CB GLU A 4 30.756 -5.242 42.841 1.00 0.00 C ATOM 42 CG GLU A 4 29.560 -6.109 43.236 1.00 0.00 C ATOM 43 CD GLU A 4 29.466 -6.204 44.755 1.00 0.00 C ATOM 44 OE1 GLU A 4 30.299 -5.608 45.419 1.00 0.00 O ATOM 45 OE2 GLU A 4 28.562 -6.869 45.232 1.00 0.00 O1- ATOM 0 H GLU A 4 28.920 -4.029 41.703 1.00 0.00 H new ATOM 0 HA GLU A 4 31.653 -4.459 41.049 1.00 0.00 H new ATOM 0 HB2 GLU A 4 31.684 -5.732 43.135 1.00 0.00 H new ATOM 0 HB3 GLU A 4 30.717 -4.290 43.370 1.00 0.00 H new ATOM 0 HG2 GLU A 4 28.642 -5.683 42.832 1.00 0.00 H new ATOM 0 HG3 GLU A 4 29.665 -7.105 42.807 1.00 0.00 H new ATOM 52 N LYS A 5 29.567 -6.727 40.084 1.00 0.00 N ATOM 53 CA LYS A 5 29.441 -7.985 39.339 1.00 0.00 C ATOM 54 C LYS A 5 29.995 -9.160 40.146 1.00 0.00 C ATOM 55 O LYS A 5 30.661 -10.037 39.594 1.00 0.00 O ATOM 56 CB LYS A 5 30.203 -7.882 38.015 1.00 0.00 C ATOM 57 CG LYS A 5 29.572 -6.789 37.148 1.00 0.00 C ATOM 58 CD LYS A 5 30.162 -6.821 35.730 1.00 0.00 C ATOM 59 CE LYS A 5 31.609 -6.315 35.741 1.00 0.00 C ATOM 60 NZ LYS A 5 32.093 -6.187 34.337 1.00 0.00 N1+ ATOM 0 H LYS A 5 28.698 -6.203 40.183 1.00 0.00 H new ATOM 0 HA LYS A 5 28.382 -8.160 39.148 1.00 0.00 H new ATOM 0 HB2 LYS A 5 31.252 -7.652 38.203 1.00 0.00 H new ATOM 0 HB3 LYS A 5 30.175 -8.838 37.492 1.00 0.00 H new ATOM 0 HG2 LYS A 5 28.492 -6.931 37.102 1.00 0.00 H new ATOM 0 HG3 LYS A 5 29.747 -5.812 37.599 1.00 0.00 H new ATOM 0 HD2 LYS A 5 30.129 -7.838 35.338 1.00 0.00 H new ATOM 0 HD3 LYS A 5 29.559 -6.203 35.064 1.00 0.00 H new ATOM 0 HE2 LYS A 5 31.666 -5.352 36.248 1.00 0.00 H new ATOM 0 HE3 LYS A 5 32.244 -7.005 36.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 33.075 -5.844 34.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 32.051 -7.115 33.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 31.491 -5.513 33.822 1.00 0.00 H new ATOM 74 N LEU A 6 29.713 -9.185 41.451 1.00 0.00 N ATOM 75 CA LEU A 6 30.186 -10.275 42.316 1.00 0.00 C ATOM 76 C LEU A 6 29.053 -11.256 42.603 1.00 0.00 C ATOM 77 O LEU A 6 29.217 -12.198 43.378 1.00 0.00 O ATOM 78 CB LEU A 6 30.731 -9.723 43.642 1.00 0.00 C ATOM 79 CG LEU A 6 32.035 -8.934 43.409 1.00 0.00 C ATOM 80 CD1 LEU A 6 32.434 -8.236 44.712 1.00 0.00 C ATOM 81 CD2 LEU A 6 33.167 -9.884 42.964 1.00 0.00 C ATOM 0 H LEU A 6 29.165 -8.471 41.931 1.00 0.00 H new ATOM 0 HA LEU A 6 30.989 -10.793 41.792 1.00 0.00 H new ATOM 0 HB2 LEU A 6 29.986 -9.076 44.106 1.00 0.00 H new ATOM 0 HB3 LEU A 6 30.916 -10.544 44.335 1.00 0.00 H new ATOM 0 HG LEU A 6 31.872 -8.196 42.624 1.00 0.00 H new ATOM 0 HD11 LEU A 6 33.356 -7.675 44.557 1.00 0.00 H new ATOM 0 HD12 LEU A 6 31.641 -7.553 45.017 1.00 0.00 H new ATOM 0 HD13 LEU A 6 32.590 -8.982 45.491 1.00 0.00 H new ATOM 0 HD21 LEU A 6 34.081 -9.311 42.804 1.00 0.00 H new ATOM 0 HD22 LEU A 6 33.339 -10.633 43.737 1.00 0.00 H new ATOM 0 HD23 LEU A 6 32.882 -10.380 42.036 1.00 0.00 H new ATOM 93 N THR A 7 27.900 -11.026 41.973 1.00 0.00 N ATOM 94 CA THR A 7 26.732 -11.894 42.159 1.00 0.00 C ATOM 95 C THR A 7 26.417 -12.656 40.878 1.00 0.00 C ATOM 96 O THR A 7 26.257 -12.059 39.811 1.00 0.00 O ATOM 97 CB THR A 7 25.524 -11.044 42.556 1.00 0.00 C ATOM 98 OG1 THR A 7 25.794 -10.377 43.780 1.00 0.00 O ATOM 99 CG2 THR A 7 24.298 -11.940 42.716 1.00 0.00 C ATOM 0 H THR A 7 27.748 -10.248 41.331 1.00 0.00 H new ATOM 0 HA THR A 7 26.955 -12.614 42.947 1.00 0.00 H new ATOM 0 HB THR A 7 25.329 -10.305 41.779 1.00 0.00 H new ATOM 0 HG1 THR A 7 25.020 -9.831 44.033 1.00 0.00 H new ATOM 0 HG21 THR A 7 23.438 -11.333 42.999 1.00 0.00 H new ATOM 0 HG22 THR A 7 24.091 -12.445 41.773 1.00 0.00 H new ATOM 0 HG23 THR A 7 24.489 -12.682 43.491 1.00 0.00 H new ATOM 107 N ALA A 8 26.325 -13.979 40.988 1.00 0.00 N ATOM 108 CA ALA A 8 26.026 -14.818 39.825 1.00 0.00 C ATOM 109 C ALA A 8 24.524 -14.838 39.539 1.00 0.00 C ATOM 110 O ALA A 8 24.102 -15.155 38.427 1.00 0.00 O ATOM 111 CB ALA A 8 26.523 -16.252 40.050 1.00 0.00 C ATOM 0 H ALA A 8 26.451 -14.492 41.861 1.00 0.00 H new ATOM 0 HA ALA A 8 26.544 -14.391 38.966 1.00 0.00 H new ATOM 0 HB1 ALA A 8 26.291 -16.859 39.175 1.00 0.00 H new ATOM 0 HB2 ALA A 8 27.601 -16.243 40.210 1.00 0.00 H new ATOM 0 HB3 ALA A 8 26.030 -16.675 40.925 1.00 0.00 H new ATOM 117 N ASP A 9 23.721 -14.504 40.548 1.00 0.00 N ATOM 118 CA ASP A 9 22.270 -14.496 40.380 1.00 0.00 C ATOM 119 C ASP A 9 21.852 -13.426 39.374 1.00 0.00 C ATOM 120 O ASP A 9 20.819 -13.551 38.717 1.00 0.00 O ATOM 121 CB ASP A 9 21.562 -14.254 41.720 1.00 0.00 C ATOM 122 CG ASP A 9 21.709 -15.481 42.614 1.00 0.00 C ATOM 123 OD1 ASP A 9 22.098 -16.518 42.104 1.00 0.00 O ATOM 124 OD2 ASP A 9 21.429 -15.365 43.796 1.00 0.00 O1- ATOM 0 H ASP A 9 24.045 -14.239 41.478 1.00 0.00 H new ATOM 0 HA ASP A 9 21.974 -15.475 40.002 1.00 0.00 H new ATOM 0 HB2 ASP A 9 21.988 -13.380 42.214 1.00 0.00 H new ATOM 0 HB3 ASP A 9 20.507 -14.041 41.550 1.00 0.00 H new ATOM 129 N ALA A 10 22.661 -12.376 39.259 1.00 0.00 N ATOM 130 CA ALA A 10 22.357 -11.288 38.327 1.00 0.00 C ATOM 131 C ALA A 10 22.328 -11.805 36.890 1.00 0.00 C ATOM 132 O ALA A 10 21.696 -11.206 36.020 1.00 0.00 O ATOM 133 CB ALA A 10 23.392 -10.159 38.447 1.00 0.00 C ATOM 0 H ALA A 10 23.522 -12.253 39.791 1.00 0.00 H new ATOM 0 HA ALA A 10 21.374 -10.893 38.585 1.00 0.00 H new ATOM 0 HB1 ALA A 10 23.145 -9.363 37.745 1.00 0.00 H new ATOM 0 HB2 ALA A 10 23.383 -9.763 39.463 1.00 0.00 H new ATOM 0 HB3 ALA A 10 24.384 -10.549 38.219 1.00 0.00 H new ATOM 139 N GLU A 11 23.023 -12.912 36.646 1.00 0.00 N ATOM 140 CA GLU A 11 23.074 -13.493 35.306 1.00 0.00 C ATOM 141 C GLU A 11 21.683 -13.934 34.837 1.00 0.00 C ATOM 142 O GLU A 11 21.351 -13.789 33.660 1.00 0.00 O ATOM 143 CB GLU A 11 24.061 -14.677 35.254 1.00 0.00 C ATOM 144 CG GLU A 11 24.137 -15.220 33.823 1.00 0.00 C ATOM 145 CD GLU A 11 25.165 -16.344 33.749 1.00 0.00 C ATOM 146 OE1 GLU A 11 25.755 -16.649 34.773 1.00 0.00 O ATOM 147 OE2 GLU A 11 25.347 -16.883 32.669 1.00 0.00 O1- ATOM 0 H GLU A 11 23.555 -13.422 37.351 1.00 0.00 H new ATOM 0 HA GLU A 11 23.430 -12.719 34.627 1.00 0.00 H new ATOM 0 HB2 GLU A 11 25.049 -14.355 35.585 1.00 0.00 H new ATOM 0 HB3 GLU A 11 23.737 -15.464 35.936 1.00 0.00 H new ATOM 0 HG2 GLU A 11 23.159 -15.588 33.512 1.00 0.00 H new ATOM 0 HG3 GLU A 11 24.410 -14.420 33.135 1.00 0.00 H new ATOM 154 N LEU A 12 20.875 -14.482 35.745 1.00 0.00 N ATOM 155 CA LEU A 12 19.536 -14.940 35.369 1.00 0.00 C ATOM 156 C LEU A 12 18.664 -13.772 34.900 1.00 0.00 C ATOM 157 O LEU A 12 17.895 -13.915 33.948 1.00 0.00 O ATOM 158 CB LEU A 12 18.851 -15.684 36.533 1.00 0.00 C ATOM 159 CG LEU A 12 19.534 -17.042 36.779 1.00 0.00 C ATOM 160 CD1 LEU A 12 18.990 -17.642 38.079 1.00 0.00 C ATOM 161 CD2 LEU A 12 19.260 -18.010 35.607 1.00 0.00 C ATOM 0 H LEU A 12 21.116 -14.618 36.727 1.00 0.00 H new ATOM 0 HA LEU A 12 19.653 -15.637 34.540 1.00 0.00 H new ATOM 0 HB2 LEU A 12 18.897 -15.078 37.438 1.00 0.00 H new ATOM 0 HB3 LEU A 12 17.796 -15.836 36.305 1.00 0.00 H new ATOM 0 HG LEU A 12 20.611 -16.891 36.856 1.00 0.00 H new ATOM 0 HD11 LEU A 12 19.467 -18.605 38.263 1.00 0.00 H new ATOM 0 HD12 LEU A 12 19.203 -16.967 38.908 1.00 0.00 H new ATOM 0 HD13 LEU A 12 17.913 -17.782 37.992 1.00 0.00 H new ATOM 0 HD21 LEU A 12 19.751 -18.964 35.800 1.00 0.00 H new ATOM 0 HD22 LEU A 12 18.186 -18.168 35.509 1.00 0.00 H new ATOM 0 HD23 LEU A 12 19.649 -17.582 34.683 1.00 0.00 H new ATOM 173 N GLN A 13 18.779 -12.619 35.558 1.00 0.00 N ATOM 174 CA GLN A 13 17.986 -11.454 35.167 1.00 0.00 C ATOM 175 C GLN A 13 18.383 -10.965 33.774 1.00 0.00 C ATOM 176 O GLN A 13 17.530 -10.529 33.000 1.00 0.00 O ATOM 177 CB GLN A 13 18.117 -10.317 36.197 1.00 0.00 C ATOM 178 CG GLN A 13 17.353 -10.683 37.474 1.00 0.00 C ATOM 179 CD GLN A 13 18.039 -11.842 38.185 1.00 0.00 C ATOM 180 OE1 GLN A 13 19.250 -11.817 38.385 1.00 0.00 O ATOM 181 NE2 GLN A 13 17.331 -12.865 38.580 1.00 0.00 N ATOM 0 H GLN A 13 19.402 -12.467 36.351 1.00 0.00 H new ATOM 0 HA GLN A 13 16.941 -11.762 35.137 1.00 0.00 H new ATOM 0 HB2 GLN A 13 19.168 -10.143 36.428 1.00 0.00 H new ATOM 0 HB3 GLN A 13 17.724 -9.389 35.780 1.00 0.00 H new ATOM 0 HG2 GLN A 13 17.303 -9.819 38.137 1.00 0.00 H new ATOM 0 HG3 GLN A 13 16.327 -10.955 37.227 1.00 0.00 H new ATOM 0 HE21 GLN A 13 16.325 -12.884 38.413 1.00 0.00 H new ATOM 0 HE22 GLN A 13 17.784 -13.645 39.056 1.00 0.00 H new ATOM 190 N ARG A 14 19.675 -11.035 33.456 1.00 0.00 N ATOM 191 CA ARG A 14 20.147 -10.588 32.147 1.00 0.00 C ATOM 192 C ARG A 14 19.521 -11.431 31.035 1.00 0.00 C ATOM 193 O ARG A 14 19.202 -10.914 29.963 1.00 0.00 O ATOM 194 CB ARG A 14 21.681 -10.646 32.064 1.00 0.00 C ATOM 195 CG ARG A 14 22.275 -9.569 32.973 1.00 0.00 C ATOM 196 CD ARG A 14 23.802 -9.631 32.908 1.00 0.00 C ATOM 197 NE ARG A 14 24.386 -8.606 33.766 1.00 0.00 N ATOM 198 CZ ARG A 14 25.702 -8.460 33.865 1.00 0.00 C ATOM 199 NH1 ARG A 14 26.200 -7.537 34.642 1.00 0.00 N1+ ATOM 200 NH2 ARG A 14 26.498 -9.239 33.186 1.00 0.00 N ATOM 0 H ARG A 14 20.403 -11.391 34.076 1.00 0.00 H new ATOM 0 HA ARG A 14 19.839 -9.551 32.014 1.00 0.00 H new ATOM 0 HB2 ARG A 14 22.037 -11.631 32.367 1.00 0.00 H new ATOM 0 HB3 ARG A 14 22.008 -10.491 31.036 1.00 0.00 H new ATOM 0 HG2 ARG A 14 21.927 -8.584 32.663 1.00 0.00 H new ATOM 0 HG3 ARG A 14 21.938 -9.718 33.999 1.00 0.00 H new ATOM 0 HD2 ARG A 14 24.147 -10.617 33.221 1.00 0.00 H new ATOM 0 HD3 ARG A 14 24.135 -9.488 31.880 1.00 0.00 H new ATOM 0 HE ARG A 14 23.772 -7.990 34.300 1.00 0.00 H new ATOM 0 HH11 ARG A 14 25.578 -6.928 35.173 1.00 0.00 H new ATOM 0 HH12 ARG A 14 27.211 -7.425 34.718 1.00 0.00 H new ATOM 0 HH21 ARG A 14 26.110 -9.961 32.579 1.00 0.00 H new ATOM 0 HH22 ARG A 14 27.509 -9.127 33.262 1.00 0.00 H new ATOM 214 N LEU A 15 19.343 -12.726 31.291 1.00 0.00 N ATOM 215 CA LEU A 15 18.751 -13.614 30.296 1.00 0.00 C ATOM 216 C LEU A 15 17.306 -13.202 30.011 1.00 0.00 C ATOM 217 O LEU A 15 16.825 -13.346 28.887 1.00 0.00 O ATOM 218 CB LEU A 15 18.800 -15.078 30.767 1.00 0.00 C ATOM 219 CG LEU A 15 20.257 -15.567 30.815 1.00 0.00 C ATOM 220 CD1 LEU A 15 20.298 -16.945 31.483 1.00 0.00 C ATOM 221 CD2 LEU A 15 20.844 -15.663 29.390 1.00 0.00 C ATOM 0 H LEU A 15 19.597 -13.178 32.169 1.00 0.00 H new ATOM 0 HA LEU A 15 19.332 -13.530 29.378 1.00 0.00 H new ATOM 0 HB2 LEU A 15 18.345 -15.166 31.754 1.00 0.00 H new ATOM 0 HB3 LEU A 15 18.219 -15.706 30.091 1.00 0.00 H new ATOM 0 HG LEU A 15 20.854 -14.856 31.387 1.00 0.00 H new ATOM 0 HD11 LEU A 15 21.328 -17.300 31.522 1.00 0.00 H new ATOM 0 HD12 LEU A 15 19.902 -16.870 32.496 1.00 0.00 H new ATOM 0 HD13 LEU A 15 19.694 -17.646 30.908 1.00 0.00 H new ATOM 0 HD21 LEU A 15 21.876 -16.011 29.444 1.00 0.00 H new ATOM 0 HD22 LEU A 15 20.255 -16.365 28.800 1.00 0.00 H new ATOM 0 HD23 LEU A 15 20.816 -14.681 28.918 1.00 0.00 H new ATOM 233 N LYS A 16 16.617 -12.695 31.031 1.00 0.00 N ATOM 234 CA LYS A 16 15.226 -12.274 30.866 1.00 0.00 C ATOM 235 C LYS A 16 15.115 -11.171 29.810 1.00 0.00 C ATOM 236 O LYS A 16 14.167 -11.155 29.024 1.00 0.00 O ATOM 237 CB LYS A 16 14.625 -11.801 32.202 1.00 0.00 C ATOM 238 CG LYS A 16 13.170 -11.375 31.976 1.00 0.00 C ATOM 239 CD LYS A 16 12.460 -11.162 33.321 1.00 0.00 C ATOM 240 CE LYS A 16 12.987 -9.896 34.007 1.00 0.00 C ATOM 241 NZ LYS A 16 12.153 -9.600 35.205 1.00 0.00 N1+ ATOM 0 H LYS A 16 16.993 -12.566 31.970 1.00 0.00 H new ATOM 0 HA LYS A 16 14.656 -13.138 30.526 1.00 0.00 H new ATOM 0 HB2 LYS A 16 14.672 -12.602 32.940 1.00 0.00 H new ATOM 0 HB3 LYS A 16 15.203 -10.967 32.600 1.00 0.00 H new ATOM 0 HG2 LYS A 16 13.140 -10.455 31.392 1.00 0.00 H new ATOM 0 HG3 LYS A 16 12.647 -12.137 31.398 1.00 0.00 H new ATOM 0 HD2 LYS A 16 11.385 -11.077 33.163 1.00 0.00 H new ATOM 0 HD3 LYS A 16 12.620 -12.026 33.965 1.00 0.00 H new ATOM 0 HE2 LYS A 16 14.028 -10.034 34.300 1.00 0.00 H new ATOM 0 HE3 LYS A 16 12.959 -9.055 33.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 12.509 -8.742 35.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 11.166 -9.452 34.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 12.201 -10.400 35.868 1.00 0.00 H new ATOM 255 N ASN A 17 16.082 -10.253 29.785 1.00 0.00 N ATOM 256 CA ASN A 17 16.057 -9.165 28.804 1.00 0.00 C ATOM 257 C ASN A 17 14.747 -8.381 28.899 1.00 0.00 C ATOM 258 O ASN A 17 14.175 -7.993 27.880 1.00 0.00 O ATOM 259 CB ASN A 17 16.201 -9.744 27.392 1.00 0.00 C ATOM 260 CG ASN A 17 16.602 -8.645 26.412 1.00 0.00 C ATOM 261 OD1 ASN A 17 17.363 -7.743 26.765 1.00 0.00 O ATOM 262 ND2 ASN A 17 16.131 -8.666 25.195 1.00 0.00 N ATOM 0 H ASN A 17 16.880 -10.239 30.420 1.00 0.00 H new ATOM 0 HA ASN A 17 16.886 -8.489 29.015 1.00 0.00 H new ATOM 0 HB2 ASN A 17 16.951 -10.535 27.390 1.00 0.00 H new ATOM 0 HB3 ASN A 17 15.260 -10.196 27.078 1.00 0.00 H new ATOM 0 HD21 ASN A 17 16.393 -7.935 24.534 1.00 0.00 H new ATOM 0 HD22 ASN A 17 15.501 -9.414 24.905 1.00 0.00 H new ATOM 269 N GLU A 18 14.275 -8.150 30.124 1.00 0.00 N ATOM 270 CA GLU A 18 13.031 -7.406 30.323 1.00 0.00 C ATOM 271 C GLU A 18 11.888 -8.041 29.533 1.00 0.00 C ATOM 272 O GLU A 18 10.989 -7.344 29.062 1.00 0.00 O ATOM 273 CB GLU A 18 13.216 -5.956 29.872 1.00 0.00 C ATOM 274 CG GLU A 18 14.246 -5.268 30.769 1.00 0.00 C ATOM 275 CD GLU A 18 14.462 -3.832 30.309 1.00 0.00 C ATOM 276 OE1 GLU A 18 13.912 -3.470 29.282 1.00 0.00 O ATOM 277 OE2 GLU A 18 15.175 -3.113 30.989 1.00 0.00 O1- ATOM 0 H GLU A 18 14.728 -8.462 30.983 1.00 0.00 H new ATOM 0 HA GLU A 18 12.781 -7.433 31.384 1.00 0.00 H new ATOM 0 HB2 GLU A 18 13.546 -5.927 28.833 1.00 0.00 H new ATOM 0 HB3 GLU A 18 12.265 -5.425 29.920 1.00 0.00 H new ATOM 0 HG2 GLU A 18 13.904 -5.279 31.804 1.00 0.00 H new ATOM 0 HG3 GLU A 18 15.189 -5.814 30.739 1.00 0.00 H new ATOM 284 N ARG A 19 11.924 -9.364 29.395 1.00 0.00 N ATOM 285 CA ARG A 19 10.874 -10.071 28.662 1.00 0.00 C ATOM 286 C ARG A 19 10.578 -9.370 27.339 1.00 0.00 C ATOM 287 O ARG A 19 9.580 -8.659 27.213 1.00 0.00 O ATOM 288 CB ARG A 19 9.600 -10.126 29.506 1.00 0.00 C ATOM 289 CG ARG A 19 8.557 -10.998 28.804 1.00 0.00 C ATOM 290 CD ARG A 19 7.335 -11.163 29.710 1.00 0.00 C ATOM 291 NE ARG A 19 7.695 -11.904 30.913 1.00 0.00 N ATOM 292 CZ ARG A 19 6.817 -12.087 31.895 1.00 0.00 C ATOM 293 NH1 ARG A 19 7.161 -12.756 32.961 1.00 0.00 N1+ ATOM 294 NH2 ARG A 19 5.612 -11.597 31.793 1.00 0.00 N ATOM 0 H ARG A 19 12.657 -9.963 29.775 1.00 0.00 H new ATOM 0 HA ARG A 19 11.219 -11.084 28.454 1.00 0.00 H new ATOM 0 HB2 ARG A 19 9.823 -10.531 30.493 1.00 0.00 H new ATOM 0 HB3 ARG A 19 9.207 -9.120 29.656 1.00 0.00 H new ATOM 0 HG2 ARG A 19 8.263 -10.542 27.859 1.00 0.00 H new ATOM 0 HG3 ARG A 19 8.982 -11.973 28.568 1.00 0.00 H new ATOM 0 HD2 ARG A 19 6.940 -10.184 29.982 1.00 0.00 H new ATOM 0 HD3 ARG A 19 6.544 -11.688 29.174 1.00 0.00 H new ATOM 0 HE ARG A 19 8.636 -12.288 31.003 1.00 0.00 H new ATOM 0 HH11 ARG A 19 8.103 -13.139 33.041 1.00 0.00 H new ATOM 0 HH12 ARG A 19 6.488 -12.896 33.714 1.00 0.00 H new ATOM 0 HH21 ARG A 19 5.343 -11.073 30.960 1.00 0.00 H new ATOM 0 HH22 ARG A 19 4.939 -11.738 32.546 1.00 0.00 H new ATOM 308 N HIS A 20 11.448 -9.578 26.356 1.00 0.00 N ATOM 309 CA HIS A 20 11.266 -8.959 25.048 1.00 0.00 C ATOM 310 C HIS A 20 10.029 -9.529 24.359 1.00 0.00 C ATOM 311 O HIS A 20 9.499 -8.932 23.421 1.00 0.00 O ATOM 312 CB HIS A 20 12.497 -9.203 24.174 1.00 0.00 C ATOM 313 CG HIS A 20 12.630 -10.673 23.889 1.00 0.00 C ATOM 314 ND1 HIS A 20 11.946 -11.291 22.854 1.00 0.00 N ATOM 315 CD2 HIS A 20 13.363 -11.663 24.495 1.00 0.00 C ATOM 316 CE1 HIS A 20 12.278 -12.594 22.867 1.00 0.00 C ATOM 317 NE2 HIS A 20 13.139 -12.876 23.849 1.00 0.00 N ATOM 0 H HIS A 20 12.278 -10.165 26.438 1.00 0.00 H new ATOM 0 HA HIS A 20 11.132 -7.886 25.189 1.00 0.00 H new ATOM 0 HB2 HIS A 20 12.408 -8.648 23.240 1.00 0.00 H new ATOM 0 HB3 HIS A 20 13.392 -8.838 24.678 1.00 0.00 H new ATOM 0 HD2 HIS A 20 14.015 -11.522 25.344 1.00 0.00 H new ATOM 0 HE1 HIS A 20 11.895 -13.324 22.169 1.00 0.00 H new ATOM 0 HE2 HIS A 20 13.545 -13.784 24.076 1.00 0.00 H new ATOM 325 N GLU A 21 9.574 -10.683 24.835 1.00 0.00 N ATOM 326 CA GLU A 21 8.394 -11.321 24.257 1.00 0.00 C ATOM 327 C GLU A 21 7.168 -10.427 24.443 1.00 0.00 C ATOM 328 O GLU A 21 6.320 -10.336 23.555 1.00 0.00 O ATOM 329 CB GLU A 21 8.159 -12.715 24.880 1.00 0.00 C ATOM 330 CG GLU A 21 6.934 -13.378 24.240 1.00 0.00 C ATOM 331 CD GLU A 21 7.175 -13.603 22.750 1.00 0.00 C ATOM 332 OE1 GLU A 21 8.328 -13.624 22.352 1.00 0.00 O ATOM 333 OE2 GLU A 21 6.201 -13.750 22.029 1.00 0.00 O1- ATOM 0 H GLU A 21 9.998 -11.192 25.611 1.00 0.00 H new ATOM 0 HA GLU A 21 8.564 -11.459 23.189 1.00 0.00 H new ATOM 0 HB2 GLU A 21 9.039 -13.341 24.733 1.00 0.00 H new ATOM 0 HB3 GLU A 21 8.011 -12.621 25.956 1.00 0.00 H new ATOM 0 HG2 GLU A 21 6.729 -14.330 24.730 1.00 0.00 H new ATOM 0 HG3 GLU A 21 6.055 -12.749 24.383 1.00 0.00 H new ATOM 340 N GLU A 22 7.076 -9.763 25.597 1.00 0.00 N ATOM 341 CA GLU A 22 5.945 -8.880 25.866 1.00 0.00 C ATOM 342 C GLU A 22 5.915 -7.729 24.860 1.00 0.00 C ATOM 343 O GLU A 22 4.842 -7.307 24.427 1.00 0.00 O ATOM 344 CB GLU A 22 5.990 -8.337 27.309 1.00 0.00 C ATOM 345 CG GLU A 22 4.754 -7.471 27.569 1.00 0.00 C ATOM 346 CD GLU A 22 4.751 -6.988 29.014 1.00 0.00 C ATOM 347 OE1 GLU A 22 5.674 -7.330 29.735 1.00 0.00 O ATOM 348 OE2 GLU A 22 3.826 -6.282 29.381 1.00 0.00 O1- ATOM 0 H GLU A 22 7.762 -9.820 26.350 1.00 0.00 H new ATOM 0 HA GLU A 22 5.030 -9.463 25.757 1.00 0.00 H new ATOM 0 HB2 GLU A 22 6.024 -9.164 28.019 1.00 0.00 H new ATOM 0 HB3 GLU A 22 6.896 -7.750 27.460 1.00 0.00 H new ATOM 0 HG2 GLU A 22 4.749 -6.617 26.891 1.00 0.00 H new ATOM 0 HG3 GLU A 22 3.849 -8.044 27.366 1.00 0.00 H new ATOM 355 N ALA A 23 7.091 -7.222 24.490 1.00 0.00 N ATOM 356 CA ALA A 23 7.161 -6.120 23.531 1.00 0.00 C ATOM 357 C ALA A 23 6.552 -6.538 22.194 1.00 0.00 C ATOM 358 O ALA A 23 6.011 -5.707 21.465 1.00 0.00 O ATOM 359 CB ALA A 23 8.613 -5.655 23.323 1.00 0.00 C ATOM 0 H ALA A 23 7.994 -7.550 24.833 1.00 0.00 H new ATOM 0 HA ALA A 23 6.589 -5.286 23.939 1.00 0.00 H new ATOM 0 HB1 ALA A 23 8.633 -4.835 22.605 1.00 0.00 H new ATOM 0 HB2 ALA A 23 9.026 -5.316 24.273 1.00 0.00 H new ATOM 0 HB3 ALA A 23 9.210 -6.484 22.943 1.00 0.00 H new ATOM 365 N GLU A 24 6.638 -7.829 21.876 1.00 0.00 N ATOM 366 CA GLU A 24 6.082 -8.329 20.621 1.00 0.00 C ATOM 367 C GLU A 24 4.569 -8.101 20.583 1.00 0.00 C ATOM 368 O GLU A 24 4.015 -7.764 19.538 1.00 0.00 O ATOM 369 CB GLU A 24 6.412 -9.821 20.417 1.00 0.00 C ATOM 370 CG GLU A 24 5.862 -10.287 19.065 1.00 0.00 C ATOM 371 CD GLU A 24 6.247 -11.742 18.821 1.00 0.00 C ATOM 372 OE1 GLU A 24 6.901 -12.312 19.678 1.00 0.00 O ATOM 373 OE2 GLU A 24 5.883 -12.264 17.781 1.00 0.00 O1- ATOM 0 H GLU A 24 7.081 -8.538 22.461 1.00 0.00 H new ATOM 0 HA GLU A 24 6.541 -7.774 19.803 1.00 0.00 H new ATOM 0 HB2 GLU A 24 7.491 -9.974 20.455 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.977 -10.414 21.222 1.00 0.00 H new ATOM 0 HG2 GLU A 24 4.777 -10.181 19.048 1.00 0.00 H new ATOM 0 HG3 GLU A 24 6.256 -9.659 18.266 1.00 0.00 H new ATOM 380 N LEU A 25 3.906 -8.277 21.727 1.00 0.00 N ATOM 381 CA LEU A 25 2.461 -8.073 21.792 1.00 0.00 C ATOM 382 C LEU A 25 2.117 -6.611 21.505 1.00 0.00 C ATOM 383 O LEU A 25 1.101 -6.318 20.875 1.00 0.00 O ATOM 384 CB LEU A 25 1.894 -8.493 23.162 1.00 0.00 C ATOM 385 CG LEU A 25 1.953 -10.024 23.322 1.00 0.00 C ATOM 386 CD1 LEU A 25 1.610 -10.383 24.771 1.00 0.00 C ATOM 387 CD2 LEU A 25 0.953 -10.709 22.366 1.00 0.00 C ATOM 0 H LEU A 25 4.339 -8.556 22.607 1.00 0.00 H new ATOM 0 HA LEU A 25 2.002 -8.703 21.031 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.463 -8.016 23.960 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.863 -8.151 23.256 1.00 0.00 H new ATOM 0 HG LEU A 25 2.956 -10.372 23.076 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.648 -11.465 24.897 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.329 -9.914 25.442 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.608 -10.026 25.007 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.010 -11.790 22.494 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.058 -10.369 22.592 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.200 -10.452 21.336 1.00 0.00 H new ATOM 399 N GLU A 26 2.969 -5.694 21.965 1.00 0.00 N ATOM 400 CA GLU A 26 2.732 -4.270 21.740 1.00 0.00 C ATOM 401 C GLU A 26 2.736 -3.953 20.245 1.00 0.00 C ATOM 402 O GLU A 26 1.955 -3.120 19.781 1.00 0.00 O ATOM 403 CB GLU A 26 3.777 -3.406 22.475 1.00 0.00 C ATOM 404 CG GLU A 26 3.409 -1.921 22.338 1.00 0.00 C ATOM 405 CD GLU A 26 3.828 -1.391 20.969 1.00 0.00 C ATOM 406 OE1 GLU A 26 4.774 -1.920 20.411 1.00 0.00 O ATOM 407 OE2 GLU A 26 3.192 -0.462 20.499 1.00 0.00 O1- ATOM 0 H GLU A 26 3.818 -5.908 22.488 1.00 0.00 H new ATOM 0 HA GLU A 26 1.749 -4.029 22.146 1.00 0.00 H new ATOM 0 HB2 GLU A 26 3.818 -3.685 23.528 1.00 0.00 H new ATOM 0 HB3 GLU A 26 4.769 -3.585 22.059 1.00 0.00 H new ATOM 0 HG2 GLU A 26 2.335 -1.793 22.471 1.00 0.00 H new ATOM 0 HG3 GLU A 26 3.899 -1.345 23.123 1.00 0.00 H new ATOM 414 N ARG A 27 3.612 -4.616 19.488 1.00 0.00 N ATOM 415 CA ARG A 27 3.684 -4.380 18.049 1.00 0.00 C ATOM 416 C ARG A 27 2.354 -4.730 17.379 1.00 0.00 C ATOM 417 O ARG A 27 1.918 -4.041 16.459 1.00 0.00 O ATOM 418 CB ARG A 27 4.837 -5.176 17.406 1.00 0.00 C ATOM 419 CG ARG A 27 4.888 -4.873 15.907 1.00 0.00 C ATOM 420 CD ARG A 27 6.129 -5.524 15.295 1.00 0.00 C ATOM 421 NE ARG A 27 7.338 -4.882 15.802 1.00 0.00 N ATOM 422 CZ ARG A 27 8.544 -5.324 15.464 1.00 0.00 C ATOM 423 NH1 ARG A 27 9.610 -4.732 15.930 1.00 0.00 N1+ ATOM 424 NH2 ARG A 27 8.664 -6.349 14.667 1.00 0.00 N ATOM 0 H ARG A 27 4.271 -5.310 19.842 1.00 0.00 H new ATOM 0 HA ARG A 27 3.884 -3.319 17.896 1.00 0.00 H new ATOM 0 HB2 ARG A 27 5.784 -4.909 17.875 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.691 -6.244 17.568 1.00 0.00 H new ATOM 0 HG2 ARG A 27 3.989 -5.249 15.419 1.00 0.00 H new ATOM 0 HG3 ARG A 27 4.912 -3.796 15.744 1.00 0.00 H new ATOM 0 HD2 ARG A 27 6.146 -6.587 15.534 1.00 0.00 H new ATOM 0 HD3 ARG A 27 6.093 -5.442 14.209 1.00 0.00 H new ATOM 0 HE ARG A 27 7.255 -4.080 16.427 1.00 0.00 H new ATOM 0 HH11 ARG A 27 9.517 -3.930 16.554 1.00 0.00 H new ATOM 0 HH12 ARG A 27 10.536 -5.071 15.671 1.00 0.00 H new ATOM 0 HH21 ARG A 27 7.831 -6.812 14.303 1.00 0.00 H new ATOM 0 HH22 ARG A 27 9.591 -6.688 14.408 1.00 0.00 H new ATOM 438 N LEU A 28 1.707 -5.798 17.844 1.00 0.00 N ATOM 439 CA LEU A 28 0.426 -6.203 17.270 1.00 0.00 C ATOM 440 C LEU A 28 -0.621 -5.108 17.481 1.00 0.00 C ATOM 441 O LEU A 28 -1.436 -4.844 16.597 1.00 0.00 O ATOM 442 CB LEU A 28 -0.052 -7.546 17.866 1.00 0.00 C ATOM 443 CG LEU A 28 -1.405 -7.951 17.258 1.00 0.00 C ATOM 444 CD1 LEU A 28 -1.275 -8.120 15.734 1.00 0.00 C ATOM 445 CD2 LEU A 28 -1.851 -9.277 17.885 1.00 0.00 C ATOM 0 H LEU A 28 2.042 -6.390 18.604 1.00 0.00 H new ATOM 0 HA LEU A 28 0.563 -6.348 16.198 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.688 -8.322 17.671 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.144 -7.458 18.949 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.141 -7.173 17.461 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.240 -8.407 15.316 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.953 -7.178 15.290 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.540 -8.895 15.515 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.810 -9.575 17.462 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.107 -10.046 17.677 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.953 -9.154 18.963 1.00 0.00 H new ATOM 457 N LYS A 29 -0.597 -4.470 18.652 1.00 0.00 N ATOM 458 CA LYS A 29 -1.557 -3.409 18.949 1.00 0.00 C ATOM 459 C LYS A 29 -1.395 -2.243 17.970 1.00 0.00 C ATOM 460 O LYS A 29 -2.385 -1.644 17.548 1.00 0.00 O ATOM 461 CB LYS A 29 -1.412 -2.920 20.406 1.00 0.00 C ATOM 462 CG LYS A 29 -2.459 -1.838 20.696 1.00 0.00 C ATOM 463 CD LYS A 29 -2.336 -1.389 22.153 1.00 0.00 C ATOM 464 CE LYS A 29 -3.375 -0.305 22.443 1.00 0.00 C ATOM 465 NZ LYS A 29 -3.260 0.125 23.865 1.00 0.00 N1+ ATOM 0 H LYS A 29 0.068 -4.666 19.400 1.00 0.00 H new ATOM 0 HA LYS A 29 -2.559 -3.821 18.831 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -1.539 -3.756 21.094 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -0.410 -2.523 20.568 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -2.314 -0.988 20.029 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -3.460 -2.225 20.507 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -2.485 -2.238 22.820 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -1.333 -1.007 22.343 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -3.222 0.547 21.781 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -4.378 -0.685 22.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -3.966 0.862 24.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -3.426 -0.690 24.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -2.307 0.504 24.037 1.00 0.00 H new ATOM 479 N SER A 30 -0.153 -1.915 17.613 1.00 0.00 N ATOM 480 CA SER A 30 0.094 -0.814 16.689 1.00 0.00 C ATOM 481 C SER A 30 -0.545 -1.097 15.333 1.00 0.00 C ATOM 482 O SER A 30 -1.007 -0.183 14.651 1.00 0.00 O ATOM 483 CB SER A 30 1.597 -0.598 16.511 1.00 0.00 C ATOM 484 OG SER A 30 2.173 -1.756 15.921 1.00 0.00 O ATOM 0 H SER A 30 0.686 -2.390 17.946 1.00 0.00 H new ATOM 0 HA SER A 30 -0.352 0.088 17.109 1.00 0.00 H new ATOM 0 HB2 SER A 30 1.778 0.273 15.881 1.00 0.00 H new ATOM 0 HB3 SER A 30 2.064 -0.397 17.475 1.00 0.00 H new ATOM 0 HG SER A 30 1.999 -2.534 16.491 1.00 0.00 H new ATOM 490 N GLU A 31 -0.569 -2.368 14.947 1.00 0.00 N ATOM 491 CA GLU A 31 -1.161 -2.752 13.669 1.00 0.00 C ATOM 492 C GLU A 31 -2.655 -2.415 13.651 1.00 0.00 C ATOM 493 O GLU A 31 -3.193 -2.000 12.624 1.00 0.00 O ATOM 494 CB GLU A 31 -0.950 -4.248 13.378 1.00 0.00 C ATOM 495 CG GLU A 31 -1.518 -4.586 11.996 1.00 0.00 C ATOM 496 CD GLU A 31 -1.248 -6.050 11.665 1.00 0.00 C ATOM 497 OE1 GLU A 31 -0.653 -6.723 12.492 1.00 0.00 O ATOM 498 OE2 GLU A 31 -1.638 -6.475 10.591 1.00 0.00 O1- ATOM 0 H GLU A 31 -0.191 -3.142 15.493 1.00 0.00 H new ATOM 0 HA GLU A 31 -0.659 -2.184 12.886 1.00 0.00 H new ATOM 0 HB2 GLU A 31 0.112 -4.490 13.415 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -1.441 -4.851 14.142 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -2.590 -4.392 11.977 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -1.065 -3.944 11.241 1.00 0.00 H new ATOM 505 N ALA A 32 -3.322 -2.604 14.791 1.00 0.00 N ATOM 506 CA ALA A 32 -4.756 -2.323 14.886 1.00 0.00 C ATOM 507 C ALA A 32 -5.037 -0.841 14.653 1.00 0.00 C ATOM 508 O ALA A 32 -6.157 -0.461 14.309 1.00 0.00 O ATOM 509 CB ALA A 32 -5.304 -2.737 16.260 1.00 0.00 C ATOM 0 H ALA A 32 -2.898 -2.947 15.653 1.00 0.00 H new ATOM 0 HA ALA A 32 -5.257 -2.905 14.113 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.371 -2.519 16.307 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.145 -3.805 16.408 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -4.785 -2.181 17.041 1.00 0.00 H new ATOM 515 N ALA A 33 -4.020 -0.008 14.843 1.00 0.00 N ATOM 516 CA ALA A 33 -4.187 1.431 14.648 1.00 0.00 C ATOM 517 C ALA A 33 -4.610 1.729 13.212 1.00 0.00 C ATOM 518 O ALA A 33 -5.380 2.658 12.967 1.00 0.00 O ATOM 519 CB ALA A 33 -2.899 2.200 14.995 1.00 0.00 C ATOM 0 H ALA A 33 -3.084 -0.296 15.128 1.00 0.00 H new ATOM 0 HA ALA A 33 -4.971 1.768 15.326 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -3.059 3.267 14.839 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -2.638 2.021 16.038 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -2.087 1.857 14.354 1.00 0.00 H new ATOM 525 N ASP A 34 -4.115 0.935 12.260 1.00 0.00 N ATOM 526 CA ASP A 34 -4.470 1.138 10.856 1.00 0.00 C ATOM 527 C ASP A 34 -5.797 0.451 10.548 1.00 0.00 C ATOM 528 O ASP A 34 -5.836 -0.564 9.854 1.00 0.00 O ATOM 529 CB ASP A 34 -3.378 0.578 9.936 1.00 0.00 C ATOM 530 CG ASP A 34 -3.687 0.939 8.487 1.00 0.00 C ATOM 531 OD1 ASP A 34 -4.779 1.423 8.237 1.00 0.00 O ATOM 532 OD2 ASP A 34 -2.828 0.724 7.648 1.00 0.00 O1- ATOM 0 H ASP A 34 -3.477 0.158 12.432 1.00 0.00 H new ATOM 0 HA ASP A 34 -4.565 2.209 10.678 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -2.407 0.982 10.222 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -3.318 -0.505 10.046 1.00 0.00 H new ATOM 537 N HIS A 35 -6.879 1.018 11.072 1.00 0.00 N ATOM 538 CA HIS A 35 -8.211 0.461 10.857 1.00 0.00 C ATOM 539 C HIS A 35 -9.267 1.552 11.002 1.00 0.00 C ATOM 540 O HIS A 35 -10.386 1.419 10.506 1.00 0.00 O ATOM 541 CB HIS A 35 -8.481 -0.657 11.866 1.00 0.00 C ATOM 542 CG HIS A 35 -9.707 -1.424 11.453 1.00 0.00 C ATOM 543 ND1 HIS A 35 -10.989 -0.969 11.717 1.00 0.00 N ATOM 544 CD2 HIS A 35 -9.862 -2.619 10.794 1.00 0.00 C ATOM 545 CE1 HIS A 35 -11.852 -1.877 11.224 1.00 0.00 C ATOM 546 NE2 HIS A 35 -11.218 -2.902 10.651 1.00 0.00 N ATOM 0 H HIS A 35 -6.861 1.860 11.647 1.00 0.00 H new ATOM 0 HA HIS A 35 -8.260 0.051 9.848 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -7.622 -1.326 11.921 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -8.621 -0.236 12.862 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -9.055 -3.244 10.441 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -12.927 -1.787 11.285 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -11.637 -3.718 10.204 1.00 0.00 H new ATOM 554 N ASP A 36 -8.901 2.630 11.690 1.00 0.00 N ATOM 555 CA ASP A 36 -9.820 3.743 11.903 1.00 0.00 C ATOM 556 C ASP A 36 -9.832 4.671 10.687 1.00 0.00 C ATOM 557 O ASP A 36 -10.537 5.679 10.676 1.00 0.00 O ATOM 558 CB ASP A 36 -9.397 4.533 13.143 1.00 0.00 C ATOM 559 CG ASP A 36 -8.044 5.198 12.907 1.00 0.00 C ATOM 560 OD1 ASP A 36 -7.507 5.036 11.823 1.00 0.00 O ATOM 561 OD2 ASP A 36 -7.566 5.861 13.813 1.00 0.00 O1- ATOM 0 H ASP A 36 -7.979 2.756 12.108 1.00 0.00 H new ATOM 0 HA ASP A 36 -10.823 3.341 12.049 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -10.147 5.289 13.375 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -9.338 3.868 14.005 1.00 0.00 H new ATOM 566 N LYS A 37 -9.041 4.326 9.674 1.00 0.00 N ATOM 567 CA LYS A 37 -8.957 5.140 8.458 1.00 0.00 C ATOM 568 C LYS A 37 -10.292 5.181 7.715 1.00 0.00 C ATOM 569 O LYS A 37 -10.567 6.119 6.967 1.00 0.00 O ATOM 570 CB LYS A 37 -7.863 4.587 7.536 1.00 0.00 C ATOM 571 CG LYS A 37 -8.233 3.177 7.065 1.00 0.00 C ATOM 572 CD LYS A 37 -7.115 2.629 6.176 1.00 0.00 C ATOM 573 CE LYS A 37 -7.482 1.221 5.703 1.00 0.00 C ATOM 574 NZ LYS A 37 -6.394 0.691 4.832 1.00 0.00 N1+ ATOM 0 H LYS A 37 -8.451 3.494 9.668 1.00 0.00 H new ATOM 0 HA LYS A 37 -8.708 6.159 8.753 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -7.735 5.244 6.676 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.910 4.564 8.064 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -8.384 2.523 7.924 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -9.173 3.201 6.513 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -6.964 3.284 5.318 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -6.176 2.605 6.728 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -7.629 0.564 6.560 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -8.423 1.244 5.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -6.642 -0.266 4.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -6.275 1.314 4.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -5.505 0.655 5.370 1.00 0.00 H new ATOM 588 N LYS A 38 -11.114 4.159 7.921 1.00 0.00 N ATOM 589 CA LYS A 38 -12.415 4.086 7.262 1.00 0.00 C ATOM 590 C LYS A 38 -13.279 5.295 7.615 1.00 0.00 C ATOM 591 O LYS A 38 -14.264 5.582 6.935 1.00 0.00 O ATOM 592 CB LYS A 38 -13.135 2.791 7.663 1.00 0.00 C ATOM 593 CG LYS A 38 -13.424 2.795 9.168 1.00 0.00 C ATOM 594 CD LYS A 38 -14.111 1.485 9.555 1.00 0.00 C ATOM 595 CE LYS A 38 -14.400 1.486 11.058 1.00 0.00 C ATOM 596 NZ LYS A 38 -15.074 0.211 11.434 1.00 0.00 N1+ ATOM 0 H LYS A 38 -10.906 3.372 8.536 1.00 0.00 H new ATOM 0 HA LYS A 38 -12.251 4.088 6.184 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -14.067 2.696 7.106 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -12.520 1.929 7.405 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -12.496 2.911 9.728 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -14.060 3.642 9.425 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -15.039 1.369 8.995 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -13.475 0.638 9.296 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -13.471 1.598 11.618 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -15.033 2.335 11.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -15.164 0.158 12.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -16.019 0.178 11.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -14.509 -0.594 11.094 1.00 0.00 H new ATOM 610 N GLU A 39 -12.910 5.997 8.681 1.00 0.00 N ATOM 611 CA GLU A 39 -13.670 7.169 9.108 1.00 0.00 C ATOM 612 C GLU A 39 -13.702 8.216 7.999 1.00 0.00 C ATOM 613 O GLU A 39 -14.577 9.082 7.977 1.00 0.00 O ATOM 614 CB GLU A 39 -13.049 7.776 10.372 1.00 0.00 C ATOM 615 CG GLU A 39 -11.676 8.372 10.046 1.00 0.00 C ATOM 616 CD GLU A 39 -10.969 8.782 11.334 1.00 0.00 C ATOM 617 OE1 GLU A 39 -11.541 8.575 12.391 1.00 0.00 O ATOM 618 OE2 GLU A 39 -9.867 9.296 11.243 1.00 0.00 O1- ATOM 0 H GLU A 39 -12.099 5.780 9.260 1.00 0.00 H new ATOM 0 HA GLU A 39 -14.690 6.853 9.328 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -13.704 8.549 10.774 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -12.949 7.011 11.142 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -11.072 7.643 9.506 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -11.791 9.237 9.393 1.00 0.00 H new ATOM 625 N ALA A 40 -12.745 8.130 7.081 1.00 0.00 N ATOM 626 CA ALA A 40 -12.680 9.081 5.972 1.00 0.00 C ATOM 627 C ALA A 40 -13.936 8.980 5.111 1.00 0.00 C ATOM 628 O ALA A 40 -14.329 9.947 4.458 1.00 0.00 O ATOM 629 CB ALA A 40 -11.433 8.836 5.106 1.00 0.00 C ATOM 0 H ALA A 40 -12.011 7.422 7.080 1.00 0.00 H new ATOM 0 HA ALA A 40 -12.615 10.084 6.394 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -11.410 9.557 4.289 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -10.538 8.951 5.717 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -11.466 7.826 4.698 1.00 0.00 H new ATOM 635 N GLU A 41 -14.564 7.805 5.113 1.00 0.00 N ATOM 636 CA GLU A 41 -15.775 7.599 4.324 1.00 0.00 C ATOM 637 C GLU A 41 -16.895 8.522 4.805 1.00 0.00 C ATOM 638 O GLU A 41 -17.688 9.014 4.000 1.00 0.00 O ATOM 639 CB GLU A 41 -16.232 6.132 4.388 1.00 0.00 C ATOM 640 CG GLU A 41 -15.241 5.259 3.614 1.00 0.00 C ATOM 641 CD GLU A 41 -15.587 3.787 3.806 1.00 0.00 C ATOM 642 OE1 GLU A 41 -16.400 3.496 4.667 1.00 0.00 O ATOM 643 OE2 GLU A 41 -15.032 2.971 3.087 1.00 0.00 O1- ATOM 0 H GLU A 41 -14.258 6.991 5.646 1.00 0.00 H new ATOM 0 HA GLU A 41 -15.543 7.841 3.287 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -16.291 5.803 5.425 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -17.231 6.032 3.964 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -15.269 5.513 2.554 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -14.226 5.451 3.961 1.00 0.00 H new ATOM 650 N ARG A 42 -16.963 8.755 6.116 1.00 0.00 N ATOM 651 CA ARG A 42 -17.999 9.621 6.671 1.00 0.00 C ATOM 652 C ARG A 42 -17.859 11.046 6.129 1.00 0.00 C ATOM 653 O ARG A 42 -18.859 11.721 5.880 1.00 0.00 O ATOM 654 CB ARG A 42 -17.943 9.629 8.207 1.00 0.00 C ATOM 655 CG ARG A 42 -18.383 8.263 8.738 1.00 0.00 C ATOM 656 CD ARG A 42 -18.198 8.222 10.256 1.00 0.00 C ATOM 657 NE ARG A 42 -19.055 9.214 10.895 1.00 0.00 N ATOM 658 CZ ARG A 42 -18.946 9.480 12.194 1.00 0.00 C ATOM 659 NH1 ARG A 42 -19.725 10.373 12.743 1.00 0.00 N1+ ATOM 660 NH2 ARG A 42 -18.062 8.850 12.917 1.00 0.00 N ATOM 0 H ARG A 42 -16.321 8.361 6.804 1.00 0.00 H new ATOM 0 HA ARG A 42 -18.967 9.225 6.365 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -16.931 9.854 8.544 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -18.592 10.411 8.602 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -19.427 8.081 8.483 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -17.798 7.473 8.268 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -18.438 7.227 10.632 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -17.155 8.415 10.508 1.00 0.00 H new ATOM 0 HE ARG A 42 -19.749 9.712 10.337 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -20.415 10.865 12.176 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -19.643 10.578 13.739 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -17.454 8.153 12.487 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -17.979 9.054 13.913 1.00 0.00 H new ATOM 674 N LYS A 43 -16.618 11.505 5.951 1.00 0.00 N ATOM 675 CA LYS A 43 -16.376 12.855 5.444 1.00 0.00 C ATOM 676 C LYS A 43 -16.803 12.976 3.982 1.00 0.00 C ATOM 677 O LYS A 43 -17.091 14.071 3.500 1.00 0.00 O ATOM 678 CB LYS A 43 -14.891 13.218 5.574 1.00 0.00 C ATOM 679 CG LYS A 43 -14.527 13.348 7.055 1.00 0.00 C ATOM 680 CD LYS A 43 -13.048 13.715 7.186 1.00 0.00 C ATOM 681 CE LYS A 43 -12.698 13.898 8.664 1.00 0.00 C ATOM 682 NZ LYS A 43 -12.899 12.610 9.387 1.00 0.00 N1+ ATOM 0 H LYS A 43 -15.774 10.967 6.148 1.00 0.00 H new ATOM 0 HA LYS A 43 -16.971 13.546 6.042 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -14.275 12.452 5.103 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -14.687 14.154 5.055 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -15.145 14.112 7.527 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -14.727 12.410 7.573 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -12.428 12.933 6.748 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -12.840 14.632 6.635 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -11.664 14.226 8.766 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -13.324 14.675 9.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -12.388 12.637 10.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -13.913 12.467 9.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -12.536 11.826 8.808 1.00 0.00 H new ATOM 696 N ALA A 44 -16.835 11.848 3.279 1.00 0.00 N ATOM 697 CA ALA A 44 -17.223 11.852 1.865 1.00 0.00 C ATOM 698 C ALA A 44 -18.660 12.344 1.703 1.00 0.00 C ATOM 699 O ALA A 44 -19.046 12.812 0.633 1.00 0.00 O ATOM 700 CB ALA A 44 -17.088 10.450 1.255 1.00 0.00 C ATOM 0 H ALA A 44 -16.601 10.929 3.655 1.00 0.00 H new ATOM 0 HA ALA A 44 -16.551 12.530 1.339 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -17.382 10.480 0.206 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -16.053 10.118 1.333 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -17.733 9.756 1.793 1.00 0.00 H new ATOM 706 N LEU A 45 -19.445 12.234 2.767 1.00 0.00 N ATOM 707 CA LEU A 45 -20.840 12.667 2.732 1.00 0.00 C ATOM 708 C LEU A 45 -20.926 14.190 2.667 1.00 0.00 C ATOM 709 O LEU A 45 -21.950 14.747 2.271 1.00 0.00 O ATOM 710 CB LEU A 45 -21.579 12.169 3.978 1.00 0.00 C ATOM 711 CG LEU A 45 -21.559 10.636 4.028 1.00 0.00 C ATOM 712 CD1 LEU A 45 -22.218 10.171 5.332 1.00 0.00 C ATOM 713 CD2 LEU A 45 -22.327 10.052 2.826 1.00 0.00 C ATOM 0 H LEU A 45 -19.143 11.850 3.663 1.00 0.00 H new ATOM 0 HA LEU A 45 -21.306 12.246 1.841 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -21.111 12.576 4.874 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -22.609 12.526 3.966 1.00 0.00 H new ATOM 0 HG LEU A 45 -20.527 10.288 3.986 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -22.208 9.082 5.376 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -21.667 10.574 6.182 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -23.248 10.526 5.366 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -22.305 8.963 2.874 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -23.361 10.395 2.853 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -21.859 10.384 1.899 1.00 0.00 H new ATOM 725 N GLU A 46 -19.848 14.856 3.068 1.00 0.00 N ATOM 726 CA GLU A 46 -19.815 16.317 3.064 1.00 0.00 C ATOM 727 C GLU A 46 -19.968 16.866 1.647 1.00 0.00 C ATOM 728 O GLU A 46 -20.427 17.992 1.458 1.00 0.00 O ATOM 729 CB GLU A 46 -18.502 16.826 3.672 1.00 0.00 C ATOM 730 CG GLU A 46 -18.485 16.529 5.172 1.00 0.00 C ATOM 731 CD GLU A 46 -17.127 16.896 5.759 1.00 0.00 C ATOM 732 OE1 GLU A 46 -16.221 17.159 4.988 1.00 0.00 O ATOM 733 OE2 GLU A 46 -17.014 16.909 6.975 1.00 0.00 O1- ATOM 0 H GLU A 46 -18.991 14.413 3.398 1.00 0.00 H new ATOM 0 HA GLU A 46 -20.652 16.669 3.667 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -17.653 16.345 3.186 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -18.402 17.898 3.502 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -19.272 17.094 5.672 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -18.692 15.473 5.345 1.00 0.00 H new