USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 240 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 GLY N :NH3+ -113:sc= 0.0618 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 134:sc= -2.6! (180deg=-5.27!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -165:sc= -0.0037 (180deg=-0.304) USER MOD Single : A 25 HIS : no HD1:sc= -1.8! C(o=-1.8!,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 54.844 5.444 -6.356 1.00 0.00 N ATOM 2 CA GLY A 1 56.151 4.814 -6.318 1.00 0.00 C ATOM 3 C GLY A 1 56.846 5.034 -4.989 1.00 0.00 C ATOM 4 O GLY A 1 56.527 5.973 -4.259 1.00 0.00 O ATOM 0 H1 GLY A 1 54.107 4.712 -6.402 1.00 0.00 H new ATOM 0 H2 GLY A 1 54.710 6.017 -5.498 1.00 0.00 H new ATOM 0 H3 GLY A 1 54.778 6.055 -7.195 1.00 0.00 H new ATOM 0 HA2 GLY A 1 56.044 3.744 -6.499 1.00 0.00 H new ATOM 0 HA3 GLY A 1 56.770 5.213 -7.122 1.00 0.00 H new ATOM 10 N ARG A 2 57.801 4.164 -4.673 1.00 0.00 N ATOM 11 CA ARG A 2 58.541 4.273 -3.418 1.00 0.00 C ATOM 12 C ARG A 2 59.580 5.387 -3.498 1.00 0.00 C ATOM 13 O ARG A 2 60.599 5.345 -2.807 1.00 0.00 O ATOM 14 CB ARG A 2 59.232 2.945 -3.097 1.00 0.00 C ATOM 15 CG ARG A 2 60.179 2.561 -4.238 1.00 0.00 C ATOM 16 CD ARG A 2 60.809 1.199 -3.938 1.00 0.00 C ATOM 17 NE ARG A 2 61.606 1.288 -2.680 1.00 0.00 N ATOM 18 CZ ARG A 2 62.353 0.284 -2.310 1.00 0.00 C ATOM 19 NH1 ARG A 2 62.879 -0.504 -3.206 1.00 0.00 N ATOM 20 NH2 ARG A 2 62.575 0.071 -1.041 1.00 0.00 N ATOM 0 H ARG A 2 58.080 3.381 -5.264 1.00 0.00 H new ATOM 0 HA ARG A 2 57.833 4.512 -2.624 1.00 0.00 H new ATOM 0 HB2 ARG A 2 59.789 3.031 -2.164 1.00 0.00 H new ATOM 0 HB3 ARG A 2 58.487 2.163 -2.952 1.00 0.00 H new ATOM 0 HG2 ARG A 2 59.633 2.522 -5.181 1.00 0.00 H new ATOM 0 HG3 ARG A 2 60.956 3.317 -4.350 1.00 0.00 H new ATOM 0 HD2 ARG A 2 60.032 0.441 -3.837 1.00 0.00 H new ATOM 0 HD3 ARG A 2 61.448 0.891 -4.766 1.00 0.00 H new ATOM 0 HE ARG A 2 61.567 2.133 -2.110 1.00 0.00 H new ATOM 0 HH11 ARG A 2 62.707 -0.336 -4.197 1.00 0.00 H new ATOM 0 HH12 ARG A 2 63.463 -1.288 -2.916 1.00 0.00 H new ATOM 0 HH21 ARG A 2 62.165 0.689 -0.341 1.00 0.00 H new ATOM 0 HH22 ARG A 2 63.159 -0.713 -0.750 1.00 0.00 H new ATOM 34 N ARG A 3 59.317 6.389 -4.336 1.00 0.00 N ATOM 35 CA ARG A 3 60.242 7.511 -4.478 1.00 0.00 C ATOM 36 C ARG A 3 60.601 8.061 -3.104 1.00 0.00 C ATOM 37 O ARG A 3 61.623 8.724 -2.929 1.00 0.00 O ATOM 38 CB ARG A 3 59.609 8.618 -5.326 1.00 0.00 C ATOM 39 CG ARG A 3 59.112 8.041 -6.660 1.00 0.00 C ATOM 40 CD ARG A 3 60.284 7.445 -7.460 1.00 0.00 C ATOM 41 NE ARG A 3 60.523 6.041 -7.017 1.00 0.00 N ATOM 42 CZ ARG A 3 61.639 5.438 -7.327 1.00 0.00 C ATOM 43 NH1 ARG A 3 62.259 4.715 -6.435 1.00 0.00 N ATOM 44 NH2 ARG A 3 62.134 5.560 -8.528 1.00 0.00 N ATOM 0 H ARG A 3 58.482 6.447 -4.920 1.00 0.00 H new ATOM 0 HA ARG A 3 61.146 7.159 -4.975 1.00 0.00 H new ATOM 0 HB2 ARG A 3 58.779 9.072 -4.785 1.00 0.00 H new ATOM 0 HB3 ARG A 3 60.338 9.407 -5.511 1.00 0.00 H new ATOM 0 HG2 ARG A 3 58.363 7.272 -6.473 1.00 0.00 H new ATOM 0 HG3 ARG A 3 58.627 8.824 -7.243 1.00 0.00 H new ATOM 0 HD2 ARG A 3 60.060 7.468 -8.526 1.00 0.00 H new ATOM 0 HD3 ARG A 3 61.183 8.043 -7.310 1.00 0.00 H new ATOM 0 HE ARG A 3 59.814 5.551 -6.471 1.00 0.00 H new ATOM 0 HH11 ARG A 3 61.872 4.621 -5.496 1.00 0.00 H new ATOM 0 HH12 ARG A 3 63.131 4.244 -6.677 1.00 0.00 H new ATOM 0 HH21 ARG A 3 61.649 6.126 -9.224 1.00 0.00 H new ATOM 0 HH22 ARG A 3 63.006 5.089 -8.771 1.00 0.00 H new ATOM 58 N LYS A 4 59.747 7.764 -2.132 1.00 0.00 N ATOM 59 CA LYS A 4 59.961 8.210 -0.763 1.00 0.00 C ATOM 60 C LYS A 4 59.042 7.439 0.178 1.00 0.00 C ATOM 61 O LYS A 4 58.248 6.609 -0.262 1.00 0.00 O ATOM 62 CB LYS A 4 59.696 9.713 -0.646 1.00 0.00 C ATOM 63 CG LYS A 4 58.225 10.010 -0.966 1.00 0.00 C ATOM 64 CD LYS A 4 58.047 11.504 -1.268 1.00 0.00 C ATOM 65 CE LYS A 4 58.440 12.341 -0.044 1.00 0.00 C ATOM 66 NZ LYS A 4 59.925 12.445 0.032 1.00 0.00 N ATOM 0 H LYS A 4 58.898 7.215 -2.268 1.00 0.00 H new ATOM 0 HA LYS A 4 60.998 8.019 -0.486 1.00 0.00 H new ATOM 0 HB2 LYS A 4 59.935 10.056 0.361 1.00 0.00 H new ATOM 0 HB3 LYS A 4 60.344 10.260 -1.331 1.00 0.00 H new ATOM 0 HG2 LYS A 4 57.903 9.416 -1.822 1.00 0.00 H new ATOM 0 HG3 LYS A 4 57.596 9.723 -0.124 1.00 0.00 H new ATOM 0 HD2 LYS A 4 58.662 11.786 -2.123 1.00 0.00 H new ATOM 0 HD3 LYS A 4 57.011 11.707 -1.539 1.00 0.00 H new ATOM 0 HE2 LYS A 4 57.998 13.335 -0.113 1.00 0.00 H new ATOM 0 HE3 LYS A 4 58.050 11.882 0.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 60.195 13.432 0.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 60.277 11.837 0.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 60.341 12.139 -0.871 1.00 0.00 H new ATOM 80 N ARG A 5 59.163 7.703 1.475 1.00 0.00 N ATOM 81 CA ARG A 5 58.343 7.009 2.467 1.00 0.00 C ATOM 82 C ARG A 5 56.972 7.662 2.620 1.00 0.00 C ATOM 83 O ARG A 5 56.859 8.875 2.792 1.00 0.00 O ATOM 84 CB ARG A 5 59.057 7.012 3.820 1.00 0.00 C ATOM 85 CG ARG A 5 60.367 6.226 3.710 1.00 0.00 C ATOM 86 CD ARG A 5 60.947 6.003 5.107 1.00 0.00 C ATOM 87 NE ARG A 5 61.339 7.314 5.697 1.00 0.00 N ATOM 88 CZ ARG A 5 61.990 7.351 6.827 1.00 0.00 C ATOM 89 NH1 ARG A 5 62.549 8.463 7.221 1.00 0.00 N ATOM 90 NH2 ARG A 5 62.083 6.278 7.563 1.00 0.00 N ATOM 0 H ARG A 5 59.814 8.386 1.863 1.00 0.00 H new ATOM 0 HA ARG A 5 58.197 5.986 2.121 1.00 0.00 H new ATOM 0 HB2 ARG A 5 59.261 8.036 4.133 1.00 0.00 H new ATOM 0 HB3 ARG A 5 58.417 6.567 4.582 1.00 0.00 H new ATOM 0 HG2 ARG A 5 60.189 5.268 3.222 1.00 0.00 H new ATOM 0 HG3 ARG A 5 61.080 6.771 3.092 1.00 0.00 H new ATOM 0 HD2 ARG A 5 60.212 5.511 5.743 1.00 0.00 H new ATOM 0 HD3 ARG A 5 61.813 5.343 5.052 1.00 0.00 H new ATOM 0 HE ARG A 5 61.099 8.182 5.218 1.00 0.00 H new ATOM 0 HH11 ARG A 5 62.477 9.302 6.646 1.00 0.00 H new ATOM 0 HH12 ARG A 5 63.058 8.493 8.104 1.00 0.00 H new ATOM 0 HH21 ARG A 5 61.647 5.409 7.255 1.00 0.00 H new ATOM 0 HH22 ARG A 5 62.592 6.308 8.446 1.00 0.00 H new ATOM 104 N LYS A 6 55.938 6.828 2.580 1.00 0.00 N ATOM 105 CA LYS A 6 54.562 7.293 2.740 1.00 0.00 C ATOM 106 C LYS A 6 54.298 8.577 1.951 1.00 0.00 C ATOM 107 O LYS A 6 54.510 9.680 2.456 1.00 0.00 O ATOM 108 CB LYS A 6 54.270 7.525 4.228 1.00 0.00 C ATOM 109 CG LYS A 6 54.906 6.398 5.048 1.00 0.00 C ATOM 110 CD LYS A 6 54.516 6.543 6.522 1.00 0.00 C ATOM 111 CE LYS A 6 55.387 5.613 7.369 1.00 0.00 C ATOM 112 NZ LYS A 6 54.880 5.592 8.770 1.00 0.00 N ATOM 0 H LYS A 6 56.026 5.822 2.438 1.00 0.00 H new ATOM 0 HA LYS A 6 53.899 6.523 2.345 1.00 0.00 H new ATOM 0 HB2 LYS A 6 54.668 8.489 4.543 1.00 0.00 H new ATOM 0 HB3 LYS A 6 53.194 7.553 4.400 1.00 0.00 H new ATOM 0 HG2 LYS A 6 54.577 5.430 4.669 1.00 0.00 H new ATOM 0 HG3 LYS A 6 55.991 6.429 4.945 1.00 0.00 H new ATOM 0 HD2 LYS A 6 54.646 7.576 6.845 1.00 0.00 H new ATOM 0 HD3 LYS A 6 53.463 6.297 6.657 1.00 0.00 H new ATOM 0 HE2 LYS A 6 55.374 4.606 6.952 1.00 0.00 H new ATOM 0 HE3 LYS A 6 56.423 5.952 7.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 55.473 4.960 9.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 54.914 6.553 9.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 53.898 5.249 8.779 1.00 0.00 H new ATOM 126 N TRP A 7 53.815 8.417 0.721 1.00 0.00 N ATOM 127 CA TRP A 7 53.500 9.559 -0.135 1.00 0.00 C ATOM 128 C TRP A 7 52.848 9.082 -1.427 1.00 0.00 C ATOM 129 O TRP A 7 51.977 9.754 -1.981 1.00 0.00 O ATOM 130 CB TRP A 7 54.766 10.345 -0.477 1.00 0.00 C ATOM 131 CG TRP A 7 54.396 11.547 -1.285 1.00 0.00 C ATOM 132 CD1 TRP A 7 54.427 11.610 -2.637 1.00 0.00 C ATOM 133 CD2 TRP A 7 53.943 12.852 -0.822 1.00 0.00 C ATOM 134 NE1 TRP A 7 54.021 12.872 -3.038 1.00 0.00 N ATOM 135 CE2 TRP A 7 53.712 13.676 -1.960 1.00 0.00 C ATOM 136 CE3 TRP A 7 53.711 13.401 0.464 1.00 0.00 C ATOM 137 CZ2 TRP A 7 53.264 15.003 -1.828 1.00 0.00 C ATOM 138 CZ3 TRP A 7 53.260 14.736 0.603 1.00 0.00 C ATOM 139 CH2 TRP A 7 53.038 15.535 -0.542 1.00 0.00 C ATOM 0 H TRP A 7 53.633 7.508 0.295 1.00 0.00 H new ATOM 0 HA TRP A 7 52.812 10.207 0.408 1.00 0.00 H new ATOM 0 HB2 TRP A 7 55.277 10.649 0.436 1.00 0.00 H new ATOM 0 HB3 TRP A 7 55.459 9.716 -1.036 1.00 0.00 H new ATOM 0 HD1 TRP A 7 54.721 10.806 -3.296 1.00 0.00 H new ATOM 0 HE1 TRP A 7 53.958 13.171 -4.011 1.00 0.00 H new ATOM 0 HE3 TRP A 7 53.879 12.797 1.343 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 53.094 15.610 -2.705 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 53.085 15.145 1.587 1.00 0.00 H new ATOM 0 HH2 TRP A 7 52.695 16.553 -0.432 1.00 0.00 H new ATOM 150 N LEU A 8 53.288 7.916 -1.901 1.00 0.00 N ATOM 151 CA LEU A 8 52.763 7.327 -3.137 1.00 0.00 C ATOM 152 C LEU A 8 51.257 7.581 -3.285 1.00 0.00 C ATOM 153 O LEU A 8 50.844 8.634 -3.772 1.00 0.00 O ATOM 154 CB LEU A 8 53.043 5.806 -3.155 1.00 0.00 C ATOM 155 CG LEU A 8 52.762 5.175 -1.752 1.00 0.00 C ATOM 156 CD1 LEU A 8 52.065 3.814 -1.908 1.00 0.00 C ATOM 157 CD2 LEU A 8 54.081 4.972 -0.978 1.00 0.00 C ATOM 0 H LEU A 8 54.010 7.357 -1.446 1.00 0.00 H new ATOM 0 HA LEU A 8 53.269 7.803 -3.977 1.00 0.00 H new ATOM 0 HB2 LEU A 8 52.418 5.325 -3.907 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.080 5.625 -3.439 1.00 0.00 H new ATOM 0 HG LEU A 8 52.116 5.857 -1.199 1.00 0.00 H new ATOM 0 HD11 LEU A 8 51.876 3.387 -0.923 1.00 0.00 H new ATOM 0 HD12 LEU A 8 51.119 3.948 -2.433 1.00 0.00 H new ATOM 0 HD13 LEU A 8 52.705 3.141 -2.478 1.00 0.00 H new ATOM 0 HD21 LEU A 8 53.867 4.532 -0.004 1.00 0.00 H new ATOM 0 HD22 LEU A 8 54.735 4.306 -1.541 1.00 0.00 H new ATOM 0 HD23 LEU A 8 54.574 5.934 -0.841 1.00 0.00 H new ATOM 169 N ARG A 9 50.447 6.613 -2.870 1.00 0.00 N ATOM 170 CA ARG A 9 48.998 6.753 -2.972 1.00 0.00 C ATOM 171 C ARG A 9 48.296 5.662 -2.168 1.00 0.00 C ATOM 172 O ARG A 9 47.215 5.203 -2.535 1.00 0.00 O ATOM 173 CB ARG A 9 48.579 6.688 -4.452 1.00 0.00 C ATOM 174 CG ARG A 9 47.212 7.375 -4.657 1.00 0.00 C ATOM 175 CD ARG A 9 47.334 8.911 -4.571 1.00 0.00 C ATOM 176 NE ARG A 9 46.258 9.532 -5.397 1.00 0.00 N ATOM 177 CZ ARG A 9 46.376 9.585 -6.697 1.00 0.00 C ATOM 178 NH1 ARG A 9 47.478 10.034 -7.233 1.00 0.00 N ATOM 179 NH2 ARG A 9 45.394 9.189 -7.459 1.00 0.00 N ATOM 0 H ARG A 9 50.764 5.732 -2.464 1.00 0.00 H new ATOM 0 HA ARG A 9 48.703 7.718 -2.560 1.00 0.00 H new ATOM 0 HB2 ARG A 9 49.333 7.173 -5.071 1.00 0.00 H new ATOM 0 HB3 ARG A 9 48.522 5.648 -4.775 1.00 0.00 H new ATOM 0 HG2 ARG A 9 46.805 7.095 -5.628 1.00 0.00 H new ATOM 0 HG3 ARG A 9 46.509 7.022 -3.903 1.00 0.00 H new ATOM 0 HD2 ARG A 9 47.249 9.238 -3.535 1.00 0.00 H new ATOM 0 HD3 ARG A 9 48.313 9.231 -4.927 1.00 0.00 H new ATOM 0 HE ARG A 9 45.428 9.916 -4.946 1.00 0.00 H new ATOM 0 HH11 ARG A 9 48.246 10.343 -6.637 1.00 0.00 H new ATOM 0 HH12 ARG A 9 47.571 10.076 -8.248 1.00 0.00 H new ATOM 0 HH21 ARG A 9 44.533 8.838 -7.040 1.00 0.00 H new ATOM 0 HH22 ARG A 9 45.487 9.231 -8.474 1.00 0.00 H new ATOM 193 N ARG A 10 48.909 5.265 -1.056 1.00 0.00 N ATOM 194 CA ARG A 10 48.316 4.244 -0.200 1.00 0.00 C ATOM 195 C ARG A 10 46.901 4.679 0.183 1.00 0.00 C ATOM 196 O ARG A 10 45.941 4.389 -0.531 1.00 0.00 O ATOM 197 CB ARG A 10 49.188 4.030 1.061 1.00 0.00 C ATOM 198 CG ARG A 10 49.916 5.337 1.427 1.00 0.00 C ATOM 199 CD ARG A 10 50.440 5.267 2.867 1.00 0.00 C ATOM 200 NE ARG A 10 51.512 4.231 2.962 1.00 0.00 N ATOM 201 CZ ARG A 10 51.204 2.974 3.153 1.00 0.00 C ATOM 202 NH1 ARG A 10 50.482 2.628 4.184 1.00 0.00 N ATOM 203 NH2 ARG A 10 51.618 2.067 2.312 1.00 0.00 N ATOM 0 H ARG A 10 49.804 5.629 -0.730 1.00 0.00 H new ATOM 0 HA ARG A 10 48.266 3.296 -0.736 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.564 3.706 1.894 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.915 3.238 0.880 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.744 5.505 0.739 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.236 6.182 1.320 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.831 6.238 3.170 1.00 0.00 H new ATOM 0 HD3 ARG A 10 49.625 5.025 3.550 1.00 0.00 H new ATOM 0 HE ARG A 10 52.491 4.506 2.877 1.00 0.00 H new ATOM 0 HH11 ARG A 10 50.158 3.338 4.841 1.00 0.00 H new ATOM 0 HH12 ARG A 10 50.242 1.648 4.333 1.00 0.00 H new ATOM 0 HH21 ARG A 10 52.181 2.338 1.506 1.00 0.00 H new ATOM 0 HH22 ARG A 10 51.378 1.087 2.460 1.00 0.00 H new ATOM 217 N ILE A 11 46.781 5.394 1.299 1.00 0.00 N ATOM 218 CA ILE A 11 45.481 5.885 1.746 1.00 0.00 C ATOM 219 C ILE A 11 45.141 7.179 1.014 1.00 0.00 C ATOM 220 O ILE A 11 43.998 7.636 1.035 1.00 0.00 O ATOM 221 CB ILE A 11 45.481 6.159 3.268 1.00 0.00 C ATOM 222 CG1 ILE A 11 46.716 7.012 3.641 1.00 0.00 C ATOM 223 CG2 ILE A 11 45.517 4.821 4.021 1.00 0.00 C ATOM 224 CD1 ILE A 11 46.514 7.678 5.011 1.00 0.00 C ATOM 0 H ILE A 11 47.562 5.645 1.906 1.00 0.00 H new ATOM 0 HA ILE A 11 44.738 5.118 1.526 1.00 0.00 H new ATOM 0 HB ILE A 11 44.579 6.704 3.545 1.00 0.00 H new ATOM 0 HG12 ILE A 11 47.606 6.384 3.663 1.00 0.00 H new ATOM 0 HG13 ILE A 11 46.882 7.774 2.880 1.00 0.00 H new ATOM 0 HG21 ILE A 11 45.517 5.008 5.095 1.00 0.00 H new ATOM 0 HG22 ILE A 11 44.640 4.230 3.756 1.00 0.00 H new ATOM 0 HG23 ILE A 11 46.419 4.274 3.748 1.00 0.00 H new ATOM 0 HD11 ILE A 11 47.392 8.275 5.259 1.00 0.00 H new ATOM 0 HD12 ILE A 11 45.636 8.322 4.976 1.00 0.00 H new ATOM 0 HD13 ILE A 11 46.371 6.910 5.771 1.00 0.00 H new ATOM 236 N GLY A 12 46.147 7.763 0.364 1.00 0.00 N ATOM 237 CA GLY A 12 45.946 8.997 -0.372 1.00 0.00 C ATOM 238 C GLY A 12 44.777 8.887 -1.320 1.00 0.00 C ATOM 239 O GLY A 12 43.905 9.753 -1.339 1.00 0.00 O ATOM 0 H GLY A 12 47.100 7.400 0.336 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.774 9.816 0.327 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.849 9.240 -0.932 1.00 0.00 H new ATOM 243 N LYS A 13 44.748 7.809 -2.103 1.00 0.00 N ATOM 244 CA LYS A 13 43.647 7.587 -3.050 1.00 0.00 C ATOM 245 C LYS A 13 42.309 7.966 -2.412 1.00 0.00 C ATOM 246 O LYS A 13 41.339 8.272 -3.106 1.00 0.00 O ATOM 247 CB LYS A 13 43.595 6.113 -3.467 1.00 0.00 C ATOM 248 CG LYS A 13 42.440 5.900 -4.451 1.00 0.00 C ATOM 249 CD LYS A 13 42.563 4.516 -5.101 1.00 0.00 C ATOM 250 CE LYS A 13 42.620 3.427 -4.020 1.00 0.00 C ATOM 251 NZ LYS A 13 42.273 2.111 -4.627 1.00 0.00 N ATOM 0 H LYS A 13 45.463 7.082 -2.104 1.00 0.00 H new ATOM 0 HA LYS A 13 43.823 8.211 -3.926 1.00 0.00 H new ATOM 0 HB2 LYS A 13 44.538 5.821 -3.929 1.00 0.00 H new ATOM 0 HB3 LYS A 13 43.460 5.480 -2.590 1.00 0.00 H new ATOM 0 HG2 LYS A 13 41.486 5.985 -3.931 1.00 0.00 H new ATOM 0 HG3 LYS A 13 42.455 6.675 -5.217 1.00 0.00 H new ATOM 0 HD2 LYS A 13 41.714 4.339 -5.761 1.00 0.00 H new ATOM 0 HD3 LYS A 13 43.461 4.474 -5.718 1.00 0.00 H new ATOM 0 HE2 LYS A 13 43.617 3.386 -3.581 1.00 0.00 H new ATOM 0 HE3 LYS A 13 41.926 3.663 -3.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 42.311 1.371 -3.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 41.314 2.155 -5.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 42.952 1.887 -5.382 1.00 0.00 H new ATOM 265 N GLY A 14 42.278 7.939 -1.080 1.00 0.00 N ATOM 266 CA GLY A 14 41.081 8.275 -0.328 1.00 0.00 C ATOM 267 C GLY A 14 41.024 9.746 0.043 1.00 0.00 C ATOM 268 O GLY A 14 39.967 10.370 -0.055 1.00 0.00 O ATOM 0 H GLY A 14 43.078 7.685 -0.500 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.201 8.017 -0.917 1.00 0.00 H new ATOM 0 HA3 GLY A 14 41.044 7.673 0.580 1.00 0.00 H new ATOM 272 N VAL A 15 42.162 10.309 0.480 1.00 0.00 N ATOM 273 CA VAL A 15 42.212 11.729 0.875 1.00 0.00 C ATOM 274 C VAL A 15 42.962 12.564 -0.164 1.00 0.00 C ATOM 275 O VAL A 15 42.507 13.645 -0.541 1.00 0.00 O ATOM 276 CB VAL A 15 42.897 11.905 2.251 1.00 0.00 C ATOM 277 CG1 VAL A 15 41.981 11.353 3.347 1.00 0.00 C ATOM 278 CG2 VAL A 15 44.229 11.151 2.282 1.00 0.00 C ATOM 0 H VAL A 15 43.049 9.813 0.569 1.00 0.00 H new ATOM 0 HA VAL A 15 41.181 12.077 0.941 1.00 0.00 H new ATOM 0 HB VAL A 15 43.084 12.965 2.419 1.00 0.00 H new ATOM 0 HG11 VAL A 15 42.461 11.475 4.318 1.00 0.00 H new ATOM 0 HG12 VAL A 15 41.036 11.895 3.338 1.00 0.00 H new ATOM 0 HG13 VAL A 15 41.794 10.295 3.166 1.00 0.00 H new ATOM 0 HG21 VAL A 15 44.700 11.284 3.256 1.00 0.00 H new ATOM 0 HG22 VAL A 15 44.051 10.090 2.107 1.00 0.00 H new ATOM 0 HG23 VAL A 15 44.886 11.542 1.505 1.00 0.00 H new ATOM 288 N LYS A 16 44.104 12.067 -0.626 1.00 0.00 N ATOM 289 CA LYS A 16 44.886 12.798 -1.618 1.00 0.00 C ATOM 290 C LYS A 16 44.043 13.072 -2.860 1.00 0.00 C ATOM 291 O LYS A 16 44.257 14.064 -3.557 1.00 0.00 O ATOM 292 CB LYS A 16 46.137 12.003 -2.006 1.00 0.00 C ATOM 293 CG LYS A 16 47.068 12.892 -2.838 1.00 0.00 C ATOM 294 CD LYS A 16 48.380 12.153 -3.116 1.00 0.00 C ATOM 295 CE LYS A 16 49.407 13.132 -3.689 1.00 0.00 C ATOM 296 NZ LYS A 16 48.870 13.737 -4.941 1.00 0.00 N ATOM 0 H LYS A 16 44.505 11.175 -0.336 1.00 0.00 H new ATOM 0 HA LYS A 16 45.193 13.748 -1.180 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.652 11.655 -1.111 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.856 11.118 -2.576 1.00 0.00 H new ATOM 0 HG2 LYS A 16 46.585 13.161 -3.778 1.00 0.00 H new ATOM 0 HG3 LYS A 16 47.269 13.822 -2.306 1.00 0.00 H new ATOM 0 HD2 LYS A 16 48.760 11.707 -2.197 1.00 0.00 H new ATOM 0 HD3 LYS A 16 48.208 11.337 -3.818 1.00 0.00 H new ATOM 0 HE2 LYS A 16 49.628 13.912 -2.961 1.00 0.00 H new ATOM 0 HE3 LYS A 16 50.344 12.614 -3.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 49.643 14.197 -5.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 48.447 12.993 -5.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 48.145 14.444 -4.702 1.00 0.00 H new ATOM 310 N ILE A 17 43.080 12.194 -3.127 1.00 0.00 N ATOM 311 CA ILE A 17 42.208 12.362 -4.284 1.00 0.00 C ATOM 312 C ILE A 17 41.350 13.618 -4.117 1.00 0.00 C ATOM 313 O ILE A 17 40.518 13.933 -4.965 1.00 0.00 O ATOM 314 CB ILE A 17 41.291 11.124 -4.458 1.00 0.00 C ATOM 315 CG1 ILE A 17 40.518 11.209 -5.798 1.00 0.00 C ATOM 316 CG2 ILE A 17 40.307 11.045 -3.279 1.00 0.00 C ATOM 317 CD1 ILE A 17 40.021 9.818 -6.212 1.00 0.00 C ATOM 0 H ILE A 17 42.885 11.367 -2.563 1.00 0.00 H new ATOM 0 HA ILE A 17 42.831 12.466 -5.172 1.00 0.00 H new ATOM 0 HB ILE A 17 41.905 10.224 -4.474 1.00 0.00 H new ATOM 0 HG12 ILE A 17 39.673 11.890 -5.696 1.00 0.00 H new ATOM 0 HG13 ILE A 17 41.165 11.618 -6.574 1.00 0.00 H new ATOM 0 HG21 ILE A 17 39.662 10.175 -3.401 1.00 0.00 H new ATOM 0 HG22 ILE A 17 40.863 10.956 -2.346 1.00 0.00 H new ATOM 0 HG23 ILE A 17 39.697 11.948 -3.253 1.00 0.00 H new ATOM 0 HD11 ILE A 17 39.479 9.891 -7.155 1.00 0.00 H new ATOM 0 HD12 ILE A 17 40.873 9.149 -6.334 1.00 0.00 H new ATOM 0 HD13 ILE A 17 39.357 9.425 -5.442 1.00 0.00 H new ATOM 329 N ILE A 18 41.565 14.331 -3.012 1.00 0.00 N ATOM 330 CA ILE A 18 40.815 15.551 -2.726 1.00 0.00 C ATOM 331 C ILE A 18 39.335 15.232 -2.549 1.00 0.00 C ATOM 332 O ILE A 18 38.572 15.211 -3.514 1.00 0.00 O ATOM 333 CB ILE A 18 40.977 16.596 -3.855 1.00 0.00 C ATOM 334 CG1 ILE A 18 42.462 16.714 -4.230 1.00 0.00 C ATOM 335 CG2 ILE A 18 40.459 17.959 -3.378 1.00 0.00 C ATOM 336 CD1 ILE A 18 42.639 17.730 -5.366 1.00 0.00 C ATOM 0 H ILE A 18 42.253 14.084 -2.301 1.00 0.00 H new ATOM 0 HA ILE A 18 41.217 15.971 -1.804 1.00 0.00 H new ATOM 0 HB ILE A 18 40.404 16.279 -4.726 1.00 0.00 H new ATOM 0 HG12 ILE A 18 43.041 17.024 -3.360 1.00 0.00 H new ATOM 0 HG13 ILE A 18 42.846 15.741 -4.538 1.00 0.00 H new ATOM 0 HG21 ILE A 18 40.575 18.692 -4.176 1.00 0.00 H new ATOM 0 HG22 ILE A 18 39.405 17.875 -3.113 1.00 0.00 H new ATOM 0 HG23 ILE A 18 41.028 18.280 -2.506 1.00 0.00 H new ATOM 0 HD11 ILE A 18 43.695 17.806 -5.625 1.00 0.00 H new ATOM 0 HD12 ILE A 18 42.075 17.402 -6.239 1.00 0.00 H new ATOM 0 HD13 ILE A 18 42.273 18.705 -5.043 1.00 0.00 H new ATOM 348 N GLY A 19 38.939 14.985 -1.305 1.00 0.00 N ATOM 349 CA GLY A 19 37.556 14.668 -1.002 1.00 0.00 C ATOM 350 C GLY A 19 37.339 14.493 0.488 1.00 0.00 C ATOM 351 O GLY A 19 36.278 14.043 0.924 1.00 0.00 O ATOM 0 H GLY A 19 39.558 14.999 -0.494 1.00 0.00 H new ATOM 0 HA2 GLY A 19 36.910 15.463 -1.374 1.00 0.00 H new ATOM 0 HA3 GLY A 19 37.269 13.754 -1.522 1.00 0.00 H new ATOM 355 N GLY A 20 38.352 14.854 1.272 1.00 0.00 N ATOM 356 CA GLY A 20 38.273 14.738 2.719 1.00 0.00 C ATOM 357 C GLY A 20 39.282 15.635 3.407 1.00 0.00 C ATOM 358 O GLY A 20 38.965 16.301 4.393 1.00 0.00 O ATOM 0 H GLY A 20 39.235 15.229 0.926 1.00 0.00 H new ATOM 0 HA2 GLY A 20 37.268 14.998 3.051 1.00 0.00 H new ATOM 0 HA3 GLY A 20 38.447 13.702 3.012 1.00 0.00 H new ATOM 362 N ALA A 21 40.503 15.660 2.880 1.00 0.00 N ATOM 363 CA ALA A 21 41.553 16.492 3.453 1.00 0.00 C ATOM 364 C ALA A 21 41.134 17.958 3.423 1.00 0.00 C ATOM 365 O ALA A 21 41.491 18.735 4.309 1.00 0.00 O ATOM 366 CB ALA A 21 42.846 16.303 2.674 1.00 0.00 C ATOM 0 H ALA A 21 40.787 15.118 2.064 1.00 0.00 H new ATOM 0 HA ALA A 21 41.716 16.194 4.489 1.00 0.00 H new ATOM 0 HB1 ALA A 21 43.627 16.928 3.108 1.00 0.00 H new ATOM 0 HB2 ALA A 21 43.150 15.257 2.722 1.00 0.00 H new ATOM 0 HB3 ALA A 21 42.689 16.588 1.634 1.00 0.00 H new ATOM 372 N ALA A 22 40.371 18.326 2.398 1.00 0.00 N ATOM 373 CA ALA A 22 39.901 19.700 2.259 1.00 0.00 C ATOM 374 C ALA A 22 38.764 19.972 3.238 1.00 0.00 C ATOM 375 O ALA A 22 38.539 21.113 3.642 1.00 0.00 O ATOM 376 CB ALA A 22 39.425 19.939 0.834 1.00 0.00 C ATOM 0 H ALA A 22 40.067 17.696 1.656 1.00 0.00 H new ATOM 0 HA ALA A 22 40.725 20.378 2.482 1.00 0.00 H new ATOM 0 HB1 ALA A 22 39.075 20.966 0.735 1.00 0.00 H new ATOM 0 HB2 ALA A 22 40.249 19.768 0.142 1.00 0.00 H new ATOM 0 HB3 ALA A 22 38.609 19.254 0.603 1.00 0.00 H new ATOM 382 N LEU A 23 38.052 18.913 3.617 1.00 0.00 N ATOM 383 CA LEU A 23 36.938 19.044 4.553 1.00 0.00 C ATOM 384 C LEU A 23 37.469 19.181 5.981 1.00 0.00 C ATOM 385 O LEU A 23 36.958 18.553 6.909 1.00 0.00 O ATOM 386 CB LEU A 23 36.021 17.812 4.449 1.00 0.00 C ATOM 387 CG LEU A 23 35.144 17.908 3.193 1.00 0.00 C ATOM 388 CD1 LEU A 23 36.020 18.098 1.947 1.00 0.00 C ATOM 389 CD2 LEU A 23 34.324 16.620 3.056 1.00 0.00 C ATOM 0 H LEU A 23 38.225 17.961 3.293 1.00 0.00 H new ATOM 0 HA LEU A 23 36.365 19.937 4.302 1.00 0.00 H new ATOM 0 HB2 LEU A 23 36.623 16.904 4.413 1.00 0.00 H new ATOM 0 HB3 LEU A 23 35.392 17.742 5.336 1.00 0.00 H new ATOM 0 HG LEU A 23 34.476 18.765 3.284 1.00 0.00 H new ATOM 0 HD11 LEU A 23 35.386 18.165 1.063 1.00 0.00 H new ATOM 0 HD12 LEU A 23 36.601 19.015 2.047 1.00 0.00 H new ATOM 0 HD13 LEU A 23 36.697 17.249 1.845 1.00 0.00 H new ATOM 0 HD21 LEU A 23 33.698 16.680 2.166 1.00 0.00 H new ATOM 0 HD22 LEU A 23 34.998 15.767 2.969 1.00 0.00 H new ATOM 0 HD23 LEU A 23 33.693 16.495 3.936 1.00 0.00 H new ATOM 401 N ASP A 24 38.499 20.008 6.146 1.00 0.00 N ATOM 402 CA ASP A 24 39.096 20.222 7.462 1.00 0.00 C ATOM 403 C ASP A 24 39.924 21.501 7.470 1.00 0.00 C ATOM 404 O ASP A 24 39.914 22.254 8.444 1.00 0.00 O ATOM 405 CB ASP A 24 39.986 19.033 7.830 1.00 0.00 C ATOM 406 CG ASP A 24 40.456 19.177 9.278 1.00 0.00 C ATOM 407 OD1 ASP A 24 39.650 18.955 10.167 1.00 0.00 O ATOM 408 OD2 ASP A 24 41.614 19.506 9.475 1.00 0.00 O ATOM 0 H ASP A 24 38.935 20.537 5.391 1.00 0.00 H new ATOM 0 HA ASP A 24 38.295 20.316 8.195 1.00 0.00 H new ATOM 0 HB2 ASP A 24 39.435 18.101 7.706 1.00 0.00 H new ATOM 0 HB3 ASP A 24 40.845 18.987 7.160 1.00 0.00 H new ATOM 413 N HIS A 25 40.643 21.742 6.378 1.00 0.00 N ATOM 414 CA HIS A 25 41.473 22.936 6.270 1.00 0.00 C ATOM 415 C HIS A 25 42.397 23.055 7.479 1.00 0.00 C ATOM 416 O HIS A 25 41.984 23.512 8.545 1.00 0.00 O ATOM 417 CB HIS A 25 40.589 24.181 6.175 1.00 0.00 C ATOM 418 CG HIS A 25 41.439 25.380 5.855 1.00 0.00 C ATOM 419 ND1 HIS A 25 42.611 25.660 6.539 1.00 0.00 N ATOM 420 CD2 HIS A 25 41.298 26.381 4.924 1.00 0.00 C ATOM 421 CE1 HIS A 25 43.126 26.789 6.017 1.00 0.00 C ATOM 422 NE2 HIS A 25 42.366 27.269 5.030 1.00 0.00 N ATOM 0 H HIS A 25 40.668 21.131 5.561 1.00 0.00 H new ATOM 0 HA HIS A 25 42.080 22.854 5.369 1.00 0.00 H new ATOM 0 HB2 HIS A 25 39.831 24.043 5.404 1.00 0.00 H new ATOM 0 HB3 HIS A 25 40.061 24.337 7.116 1.00 0.00 H new ATOM 0 HD2 HIS A 25 40.484 26.466 4.219 1.00 0.00 H new ATOM 0 HE1 HIS A 25 44.042 27.250 6.355 1.00 0.00 H new ATOM 0 HE2 HIS A 25 42.532 28.107 4.473 1.00 0.00 H new ATOM 430 N LEU A 26 43.647 22.638 7.305 1.00 0.00 N ATOM 431 CA LEU A 26 44.621 22.701 8.389 1.00 0.00 C ATOM 432 C LEU A 26 44.962 24.156 8.706 1.00 0.00 C ATOM 433 O LEU A 26 45.380 24.911 7.828 1.00 0.00 O ATOM 434 CB LEU A 26 45.901 21.939 7.991 1.00 0.00 C ATOM 435 CG LEU A 26 45.699 20.406 8.072 1.00 0.00 C ATOM 436 CD1 LEU A 26 45.714 19.920 9.536 1.00 0.00 C ATOM 437 CD2 LEU A 26 44.375 20.004 7.404 1.00 0.00 C ATOM 0 H LEU A 26 44.008 22.256 6.431 1.00 0.00 H new ATOM 0 HA LEU A 26 44.190 22.237 9.276 1.00 0.00 H new ATOM 0 HB2 LEU A 26 46.190 22.216 6.977 1.00 0.00 H new ATOM 0 HB3 LEU A 26 46.720 22.234 8.647 1.00 0.00 H new ATOM 0 HG LEU A 26 46.526 19.932 7.543 1.00 0.00 H new ATOM 0 HD11 LEU A 26 45.570 18.840 9.562 1.00 0.00 H new ATOM 0 HD12 LEU A 26 46.672 20.170 9.992 1.00 0.00 H new ATOM 0 HD13 LEU A 26 44.911 20.407 10.089 1.00 0.00 H new ATOM 0 HD21 LEU A 26 44.248 18.923 7.469 1.00 0.00 H new ATOM 0 HD22 LEU A 26 43.547 20.498 7.912 1.00 0.00 H new ATOM 0 HD23 LEU A 26 44.390 20.305 6.356 1.00 0.00 H new TER 449 LEU A 26