USER MOD reduce.3.24.130724 H: found=0, std=0, add=285, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 280 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 5 CYS SG : rot 46:sc= -1.83 USER MOD Set 1.2: A 8 CYS SG : rot -129:sc= -3.35! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -10.4! C(o=-26!,f=-28!) USER MOD Set 1.4: A 25 HIS :FLIP no HD1:sc= -10.5! C(o=-29!,f=-26!) USER MOD Single : A 1 TYR N :NH3+ -128:sc= 1.31 (180deg=-0.0129) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -106:sc= 0.778 (180deg=0.001) USER MOD Single : A 13 MET CE :methyl 159:sc= -0.0746 (180deg=-0.439) USER MOD Single : A 15 SER OG : rot -46:sc= 0.0552 USER MOD Single : A 17 HIS : no HD1:sc= -0.316 K(o=-0.32,f=-0.82) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 84:sc= 0.00301 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -13.740 14.751 1.141 1.00 0.00 N ATOM 2 CA TYR A 1 -13.218 13.378 0.887 1.00 0.00 C ATOM 3 C TYR A 1 -13.490 12.936 -0.551 1.00 0.00 C ATOM 4 O TYR A 1 -14.641 12.739 -0.944 1.00 0.00 O ATOM 5 CB TYR A 1 -13.861 12.392 1.880 1.00 0.00 C ATOM 6 CG TYR A 1 -15.338 12.627 2.130 1.00 0.00 C ATOM 7 CD1 TYR A 1 -15.765 13.492 3.132 1.00 0.00 C ATOM 8 CD2 TYR A 1 -16.304 11.982 1.367 1.00 0.00 C ATOM 9 CE1 TYR A 1 -17.108 13.708 3.363 1.00 0.00 C ATOM 10 CE2 TYR A 1 -17.651 12.194 1.593 1.00 0.00 C ATOM 11 CZ TYR A 1 -18.048 13.057 2.591 1.00 0.00 C ATOM 12 OH TYR A 1 -19.388 13.271 2.819 1.00 0.00 O ATOM 0 H1 TYR A 1 -12.986 15.339 1.550 1.00 0.00 H new ATOM 0 H2 TYR A 1 -14.060 15.172 0.246 1.00 0.00 H new ATOM 0 H3 TYR A 1 -14.539 14.701 1.805 1.00 0.00 H new ATOM 0 HA TYR A 1 -12.138 13.387 1.030 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -13.726 11.378 1.505 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -13.330 12.454 2.830 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -15.033 14.003 3.740 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -15.997 11.304 0.584 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -17.422 14.384 4.145 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -18.389 11.686 0.990 1.00 0.00 H new ATOM 0 HH TYR A 1 -19.916 12.738 2.189 1.00 0.00 H new ATOM 22 N LYS A 2 -12.419 12.782 -1.329 1.00 0.00 N ATOM 23 CA LYS A 2 -12.535 12.363 -2.726 1.00 0.00 C ATOM 24 C LYS A 2 -11.185 11.886 -3.270 1.00 0.00 C ATOM 25 O LYS A 2 -10.719 12.357 -4.311 1.00 0.00 O ATOM 26 CB LYS A 2 -13.078 13.514 -3.581 1.00 0.00 C ATOM 27 CG LYS A 2 -13.910 13.051 -4.768 1.00 0.00 C ATOM 28 CD LYS A 2 -14.186 14.191 -5.737 1.00 0.00 C ATOM 29 CE LYS A 2 -15.357 15.047 -5.278 1.00 0.00 C ATOM 30 NZ LYS A 2 -16.670 14.421 -5.598 1.00 0.00 N ATOM 0 H LYS A 2 -11.461 12.941 -1.016 1.00 0.00 H new ATOM 0 HA LYS A 2 -13.233 11.527 -2.774 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -13.686 14.166 -2.954 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -12.242 14.111 -3.945 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -13.387 12.249 -5.289 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -14.854 12.638 -4.412 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -13.296 14.812 -5.831 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -14.397 13.785 -6.726 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -15.286 15.210 -4.203 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -15.298 16.026 -5.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -17.439 15.039 -5.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -16.750 14.289 -6.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -16.739 13.498 -5.124 1.00 0.00 H new ATOM 44 N PHE A 3 -10.562 10.945 -2.558 1.00 0.00 N ATOM 45 CA PHE A 3 -9.270 10.401 -2.967 1.00 0.00 C ATOM 46 C PHE A 3 -9.166 8.920 -2.609 1.00 0.00 C ATOM 47 O PHE A 3 -9.316 8.541 -1.446 1.00 0.00 O ATOM 48 CB PHE A 3 -8.129 11.182 -2.308 1.00 0.00 C ATOM 49 CG PHE A 3 -6.755 10.774 -2.771 1.00 0.00 C ATOM 50 CD1 PHE A 3 -6.532 10.361 -4.076 1.00 0.00 C ATOM 51 CD2 PHE A 3 -5.685 10.798 -1.892 1.00 0.00 C ATOM 52 CE1 PHE A 3 -5.270 9.979 -4.491 1.00 0.00 C ATOM 53 CE2 PHE A 3 -4.422 10.418 -2.299 1.00 0.00 C ATOM 54 CZ PHE A 3 -4.213 10.006 -3.600 1.00 0.00 C ATOM 0 H PHE A 3 -10.933 10.545 -1.696 1.00 0.00 H new ATOM 0 HA PHE A 3 -9.188 10.501 -4.049 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -8.267 12.244 -2.509 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -8.190 11.051 -1.228 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -7.354 10.338 -4.776 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -5.841 11.119 -0.873 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -5.110 9.660 -5.510 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -3.598 10.443 -1.601 1.00 0.00 H new ATOM 0 HZ PHE A 3 -3.227 9.706 -3.921 1.00 0.00 H new ATOM 64 N ALA A 4 -8.906 8.093 -3.618 1.00 0.00 N ATOM 65 CA ALA A 4 -8.778 6.658 -3.423 1.00 0.00 C ATOM 66 C ALA A 4 -7.362 6.177 -3.722 1.00 0.00 C ATOM 67 O ALA A 4 -6.708 6.672 -4.642 1.00 0.00 O ATOM 68 CB ALA A 4 -9.787 5.914 -4.289 1.00 0.00 C ATOM 0 H ALA A 4 -8.780 8.398 -4.583 1.00 0.00 H new ATOM 0 HA ALA A 4 -8.986 6.444 -2.375 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -9.679 4.841 -4.132 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.797 6.221 -4.016 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -9.608 6.147 -5.339 1.00 0.00 H new ATOM 74 N CYS A 5 -6.895 5.206 -2.934 1.00 0.00 N ATOM 75 CA CYS A 5 -5.556 4.647 -3.104 1.00 0.00 C ATOM 76 C CYS A 5 -5.401 3.997 -4.477 1.00 0.00 C ATOM 77 O CYS A 5 -6.382 3.567 -5.087 1.00 0.00 O ATOM 78 CB CYS A 5 -5.278 3.602 -2.020 1.00 0.00 C ATOM 79 SG CYS A 5 -5.533 4.191 -0.332 1.00 0.00 S ATOM 0 H CYS A 5 -7.428 4.791 -2.170 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.841 5.466 -3.020 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.921 2.739 -2.191 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.249 3.258 -2.120 1.00 0.00 H new ATOM 0 HG CYS A 5 -6.661 4.834 -0.262 1.00 0.00 H new ATOM 85 N PRO A 6 -4.155 3.899 -4.977 1.00 0.00 N ATOM 86 CA PRO A 6 -3.872 3.275 -6.276 1.00 0.00 C ATOM 87 C PRO A 6 -4.267 1.796 -6.298 1.00 0.00 C ATOM 88 O PRO A 6 -4.452 1.211 -7.367 1.00 0.00 O ATOM 89 CB PRO A 6 -2.352 3.422 -6.433 1.00 0.00 C ATOM 90 CG PRO A 6 -1.953 4.470 -5.451 1.00 0.00 C ATOM 91 CD PRO A 6 -2.928 4.365 -4.315 1.00 0.00 C ATOM 0 HA PRO A 6 -4.438 3.742 -7.082 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -1.843 2.480 -6.231 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.088 3.715 -7.449 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -0.932 4.312 -5.105 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -1.986 5.461 -5.903 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -2.588 3.662 -3.554 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -3.076 5.325 -3.819 1.00 0.00 H new ATOM 99 N GLU A 7 -4.386 1.196 -5.108 1.00 0.00 N ATOM 100 CA GLU A 7 -4.750 -0.209 -4.982 1.00 0.00 C ATOM 101 C GLU A 7 -6.228 -0.383 -4.617 1.00 0.00 C ATOM 102 O GLU A 7 -6.945 -1.129 -5.287 1.00 0.00 O ATOM 103 CB GLU A 7 -3.865 -0.886 -3.933 1.00 0.00 C ATOM 104 CG GLU A 7 -2.452 -1.179 -4.416 1.00 0.00 C ATOM 105 CD GLU A 7 -2.422 -2.088 -5.631 1.00 0.00 C ATOM 106 OE1 GLU A 7 -2.382 -3.322 -5.447 1.00 0.00 O ATOM 107 OE2 GLU A 7 -2.437 -1.564 -6.765 1.00 0.00 O ATOM 0 H GLU A 7 -4.233 1.670 -4.218 1.00 0.00 H new ATOM 0 HA GLU A 7 -4.592 -0.682 -5.951 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -3.812 -0.249 -3.050 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.334 -1.820 -3.624 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.954 -0.240 -4.658 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.885 -1.642 -3.608 1.00 0.00 H new ATOM 114 N CYS A 8 -6.679 0.292 -3.551 1.00 0.00 N ATOM 115 CA CYS A 8 -8.074 0.177 -3.117 1.00 0.00 C ATOM 116 C CYS A 8 -8.904 1.401 -3.463 1.00 0.00 C ATOM 117 O CYS A 8 -8.387 2.482 -3.745 1.00 0.00 O ATOM 118 CB CYS A 8 -8.181 -0.093 -1.614 1.00 0.00 C ATOM 119 SG CYS A 8 -7.679 1.284 -0.551 1.00 0.00 S ATOM 0 H CYS A 8 -6.106 0.915 -2.982 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.477 -0.673 -3.667 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -9.213 -0.355 -1.380 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.568 -0.961 -1.372 1.00 0.00 H new ATOM 0 HG CYS A 8 -6.819 0.862 0.328 1.00 0.00 H new ATOM 125 N PRO A 9 -10.227 1.211 -3.431 1.00 0.00 N ATOM 126 CA PRO A 9 -11.210 2.250 -3.725 1.00 0.00 C ATOM 127 C PRO A 9 -11.571 3.114 -2.506 1.00 0.00 C ATOM 128 O PRO A 9 -12.395 4.024 -2.612 1.00 0.00 O ATOM 129 CB PRO A 9 -12.418 1.427 -4.168 1.00 0.00 C ATOM 130 CG PRO A 9 -12.332 0.169 -3.364 1.00 0.00 C ATOM 131 CD PRO A 9 -10.866 -0.072 -3.091 1.00 0.00 C ATOM 0 HA PRO A 9 -10.843 2.967 -4.459 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -13.351 1.957 -3.976 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -12.384 1.217 -5.237 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -12.888 0.267 -2.432 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -12.767 -0.669 -3.909 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -10.693 -0.341 -2.049 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.475 -0.887 -3.700 1.00 0.00 H new ATOM 139 N LYS A 10 -10.961 2.818 -1.352 1.00 0.00 N ATOM 140 CA LYS A 10 -11.225 3.558 -0.117 1.00 0.00 C ATOM 141 C LYS A 10 -11.040 5.060 -0.310 1.00 0.00 C ATOM 142 O LYS A 10 -9.976 5.515 -0.733 1.00 0.00 O ATOM 143 CB LYS A 10 -10.306 3.071 1.006 1.00 0.00 C ATOM 144 CG LYS A 10 -10.885 1.924 1.819 1.00 0.00 C ATOM 145 CD LYS A 10 -10.965 2.270 3.299 1.00 0.00 C ATOM 146 CE LYS A 10 -9.583 2.343 3.935 1.00 0.00 C ATOM 147 NZ LYS A 10 -9.341 3.657 4.595 1.00 0.00 N ATOM 0 H LYS A 10 -10.278 2.067 -1.250 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.264 3.373 0.155 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.356 2.755 0.574 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -10.091 3.905 1.674 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -11.880 1.680 1.448 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -10.268 1.035 1.685 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -11.474 3.226 3.422 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -11.565 1.521 3.816 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -9.479 1.544 4.669 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -8.823 2.175 3.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -8.685 4.220 4.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -10.242 4.167 4.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -8.927 3.502 5.536 1.00 0.00 H new ATOM 161 N ARG A 11 -12.081 5.821 0.016 1.00 0.00 N ATOM 162 CA ARG A 11 -12.040 7.277 -0.104 1.00 0.00 C ATOM 163 C ARG A 11 -11.680 7.910 1.236 1.00 0.00 C ATOM 164 O ARG A 11 -12.418 7.778 2.215 1.00 0.00 O ATOM 165 CB ARG A 11 -13.383 7.828 -0.608 1.00 0.00 C ATOM 166 CG ARG A 11 -14.598 7.279 0.128 1.00 0.00 C ATOM 167 CD ARG A 11 -15.334 6.242 -0.706 1.00 0.00 C ATOM 168 NE ARG A 11 -16.411 5.596 0.046 1.00 0.00 N ATOM 169 CZ ARG A 11 -17.627 6.123 0.221 1.00 0.00 C ATOM 170 NH1 ARG A 11 -17.932 7.311 -0.297 1.00 0.00 N ATOM 171 NH2 ARG A 11 -18.541 5.458 0.917 1.00 0.00 N ATOM 0 H ARG A 11 -12.966 5.453 0.366 1.00 0.00 H new ATOM 0 HA ARG A 11 -11.272 7.534 -0.834 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -13.376 8.914 -0.515 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -13.481 7.600 -1.669 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -14.282 6.832 1.071 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -15.275 8.097 0.374 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -15.748 6.719 -1.594 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -14.628 5.486 -1.050 1.00 0.00 H new ATOM 0 HE ARG A 11 -16.221 4.685 0.463 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -17.235 7.828 -0.833 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -18.863 7.704 -0.158 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -18.315 4.547 1.317 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -19.470 5.858 1.052 1.00 0.00 H new ATOM 185 N PHE A 12 -10.538 8.593 1.274 1.00 0.00 N ATOM 186 CA PHE A 12 -10.072 9.247 2.495 1.00 0.00 C ATOM 187 C PHE A 12 -10.438 10.734 2.477 1.00 0.00 C ATOM 188 O PHE A 12 -11.204 11.181 1.621 1.00 0.00 O ATOM 189 CB PHE A 12 -8.555 9.092 2.651 1.00 0.00 C ATOM 190 CG PHE A 12 -8.046 7.667 2.648 1.00 0.00 C ATOM 191 CD1 PHE A 12 -8.317 6.805 1.593 1.00 0.00 C ATOM 192 CD2 PHE A 12 -7.272 7.200 3.700 1.00 0.00 C ATOM 193 CE1 PHE A 12 -7.831 5.511 1.592 1.00 0.00 C ATOM 194 CE2 PHE A 12 -6.781 5.907 3.701 1.00 0.00 C ATOM 195 CZ PHE A 12 -7.061 5.061 2.647 1.00 0.00 C ATOM 0 H PHE A 12 -9.918 8.708 0.473 1.00 0.00 H new ATOM 0 HA PHE A 12 -10.563 8.767 3.342 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -8.066 9.637 1.843 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -8.252 9.566 3.584 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -8.915 7.150 0.763 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -7.050 7.855 4.530 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -8.053 4.852 0.766 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.178 5.559 4.527 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.679 4.051 2.647 1.00 0.00 H new ATOM 205 N MET A 13 -9.887 11.494 3.424 1.00 0.00 N ATOM 206 CA MET A 13 -10.155 12.928 3.516 1.00 0.00 C ATOM 207 C MET A 13 -9.057 13.754 2.839 1.00 0.00 C ATOM 208 O MET A 13 -9.346 14.763 2.195 1.00 0.00 O ATOM 209 CB MET A 13 -10.296 13.346 4.983 1.00 0.00 C ATOM 210 CG MET A 13 -11.634 13.993 5.307 1.00 0.00 C ATOM 211 SD MET A 13 -12.954 12.785 5.532 1.00 0.00 S ATOM 212 CE MET A 13 -12.481 12.045 7.094 1.00 0.00 C ATOM 0 H MET A 13 -9.252 11.139 4.139 1.00 0.00 H new ATOM 0 HA MET A 13 -11.091 13.124 2.992 1.00 0.00 H new ATOM 0 HB2 MET A 13 -10.164 12.469 5.616 1.00 0.00 H new ATOM 0 HB3 MET A 13 -9.495 14.043 5.232 1.00 0.00 H new ATOM 0 HG2 MET A 13 -11.534 14.590 6.214 1.00 0.00 H new ATOM 0 HG3 MET A 13 -11.906 14.677 4.503 1.00 0.00 H new ATOM 0 HE1 MET A 13 -13.350 11.569 7.549 1.00 0.00 H new ATOM 0 HE2 MET A 13 -11.706 11.298 6.923 1.00 0.00 H new ATOM 0 HE3 MET A 13 -12.099 12.817 7.762 1.00 0.00 H new ATOM 222 N ARG A 14 -7.799 13.326 2.992 1.00 0.00 N ATOM 223 CA ARG A 14 -6.664 14.039 2.397 1.00 0.00 C ATOM 224 C ARG A 14 -5.676 13.074 1.747 1.00 0.00 C ATOM 225 O ARG A 14 -5.680 11.880 2.039 1.00 0.00 O ATOM 226 CB ARG A 14 -5.943 14.873 3.460 1.00 0.00 C ATOM 227 CG ARG A 14 -6.762 16.042 3.984 1.00 0.00 C ATOM 228 CD ARG A 14 -7.160 15.835 5.437 1.00 0.00 C ATOM 229 NE ARG A 14 -7.659 17.065 6.052 1.00 0.00 N ATOM 230 CZ ARG A 14 -8.893 17.547 5.874 1.00 0.00 C ATOM 231 NH1 ARG A 14 -9.763 16.910 5.093 1.00 0.00 N ATOM 232 NH2 ARG A 14 -9.257 18.672 6.480 1.00 0.00 N ATOM 0 H ARG A 14 -7.542 12.493 3.521 1.00 0.00 H new ATOM 0 HA ARG A 14 -7.059 14.698 1.623 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.675 14.226 4.295 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.012 15.253 3.040 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.186 16.962 3.891 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.657 16.163 3.374 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.928 15.064 5.496 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.300 15.472 6.000 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.025 17.588 6.655 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -9.490 16.046 4.624 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -10.702 17.286 4.963 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -8.595 19.166 7.079 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -10.198 19.042 6.346 1.00 0.00 H new ATOM 246 N SER A 15 -4.828 13.609 0.866 1.00 0.00 N ATOM 247 CA SER A 15 -3.824 12.802 0.170 1.00 0.00 C ATOM 248 C SER A 15 -2.903 12.085 1.156 1.00 0.00 C ATOM 249 O SER A 15 -2.591 10.907 0.974 1.00 0.00 O ATOM 250 CB SER A 15 -2.996 13.676 -0.777 1.00 0.00 C ATOM 251 OG SER A 15 -3.670 13.875 -2.007 1.00 0.00 O ATOM 0 H SER A 15 -4.817 14.598 0.618 1.00 0.00 H new ATOM 0 HA SER A 15 -4.353 12.047 -0.411 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.797 14.639 -0.307 1.00 0.00 H new ATOM 0 HB3 SER A 15 -2.030 13.205 -0.960 1.00 0.00 H new ATOM 0 HG SER A 15 -4.019 13.018 -2.331 1.00 0.00 H new ATOM 257 N ASP A 16 -2.477 12.797 2.202 1.00 0.00 N ATOM 258 CA ASP A 16 -1.597 12.218 3.220 1.00 0.00 C ATOM 259 C ASP A 16 -2.284 11.064 3.952 1.00 0.00 C ATOM 260 O ASP A 16 -1.626 10.098 4.343 1.00 0.00 O ATOM 261 CB ASP A 16 -1.132 13.283 4.222 1.00 0.00 C ATOM 262 CG ASP A 16 -2.258 14.176 4.715 1.00 0.00 C ATOM 263 OD1 ASP A 16 -2.670 15.085 3.964 1.00 0.00 O ATOM 264 OD2 ASP A 16 -2.722 13.970 5.855 1.00 0.00 O ATOM 0 H ASP A 16 -2.726 13.772 2.366 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.719 11.825 2.707 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.668 12.790 5.076 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.365 13.901 3.755 1.00 0.00 H new ATOM 269 N HIS A 17 -3.611 11.156 4.117 1.00 0.00 N ATOM 270 CA HIS A 17 -4.377 10.098 4.781 1.00 0.00 C ATOM 271 C HIS A 17 -4.156 8.757 4.076 1.00 0.00 C ATOM 272 O HIS A 17 -4.170 7.703 4.712 1.00 0.00 O ATOM 273 CB HIS A 17 -5.873 10.435 4.800 1.00 0.00 C ATOM 274 CG HIS A 17 -6.246 11.506 5.782 1.00 0.00 C ATOM 275 ND1 HIS A 17 -7.544 11.732 6.191 1.00 0.00 N ATOM 276 CD2 HIS A 17 -5.486 12.416 6.435 1.00 0.00 C ATOM 277 CE1 HIS A 17 -7.564 12.736 7.050 1.00 0.00 C ATOM 278 NE2 HIS A 17 -6.329 13.167 7.215 1.00 0.00 N ATOM 0 H HIS A 17 -4.171 11.948 3.801 1.00 0.00 H new ATOM 0 HA HIS A 17 -4.025 10.023 5.810 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -6.176 10.750 3.802 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -6.435 9.531 5.033 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -4.415 12.530 6.357 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -8.443 13.136 7.535 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -6.046 13.935 7.824 1.00 0.00 H new ATOM 287 N LEU A 18 -3.928 8.815 2.759 1.00 0.00 N ATOM 288 CA LEU A 18 -3.677 7.619 1.963 1.00 0.00 C ATOM 289 C LEU A 18 -2.196 7.321 1.931 1.00 0.00 C ATOM 290 O LEU A 18 -1.786 6.210 2.202 1.00 0.00 O ATOM 291 CB LEU A 18 -4.152 7.799 0.527 1.00 0.00 C ATOM 292 CG LEU A 18 -5.641 8.048 0.345 1.00 0.00 C ATOM 293 CD1 LEU A 18 -6.000 9.455 0.782 1.00 0.00 C ATOM 294 CD2 LEU A 18 -6.026 7.822 -1.104 1.00 0.00 C ATOM 0 H LEU A 18 -3.913 9.684 2.225 1.00 0.00 H new ATOM 0 HA LEU A 18 -4.226 6.799 2.426 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.607 8.634 0.087 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.881 6.908 -0.039 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.197 7.348 0.969 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -7.069 9.617 0.645 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.745 9.586 1.834 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.444 10.175 0.182 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -7.094 8.002 -1.229 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.466 8.507 -1.740 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -5.796 6.795 -1.386 1.00 0.00 H new ATOM 306 N SER A 19 -1.403 8.330 1.572 1.00 0.00 N ATOM 307 CA SER A 19 0.052 8.187 1.480 1.00 0.00 C ATOM 308 C SER A 19 0.621 7.331 2.617 1.00 0.00 C ATOM 309 O SER A 19 1.522 6.520 2.398 1.00 0.00 O ATOM 310 CB SER A 19 0.722 9.566 1.461 1.00 0.00 C ATOM 311 OG SER A 19 2.136 9.451 1.450 1.00 0.00 O ATOM 0 H SER A 19 -1.746 9.262 1.338 1.00 0.00 H new ATOM 0 HA SER A 19 0.270 7.670 0.546 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.393 10.121 0.582 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.408 10.137 2.334 1.00 0.00 H new ATOM 0 HG SER A 19 2.537 10.345 1.436 1.00 0.00 H new ATOM 317 N LYS A 20 0.082 7.502 3.825 1.00 0.00 N ATOM 318 CA LYS A 20 0.529 6.728 4.980 1.00 0.00 C ATOM 319 C LYS A 20 -0.161 5.362 5.024 1.00 0.00 C ATOM 320 O LYS A 20 0.421 4.381 5.486 1.00 0.00 O ATOM 321 CB LYS A 20 0.253 7.498 6.276 1.00 0.00 C ATOM 322 CG LYS A 20 0.926 6.897 7.502 1.00 0.00 C ATOM 323 CD LYS A 20 2.435 7.077 7.456 1.00 0.00 C ATOM 324 CE LYS A 20 3.134 6.196 8.481 1.00 0.00 C ATOM 325 NZ LYS A 20 3.245 6.865 9.808 1.00 0.00 N ATOM 0 H LYS A 20 -0.663 8.169 4.027 1.00 0.00 H new ATOM 0 HA LYS A 20 1.603 6.567 4.884 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.591 8.527 6.155 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.823 7.534 6.444 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.530 7.367 8.402 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.687 5.835 7.565 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.801 6.836 6.458 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.684 8.122 7.643 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.584 5.261 8.591 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.130 5.939 8.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.727 6.231 10.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.792 7.744 9.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.294 7.087 10.165 1.00 0.00 H new ATOM 339 N HIS A 21 -1.405 5.308 4.534 1.00 0.00 N ATOM 340 CA HIS A 21 -2.176 4.066 4.513 1.00 0.00 C ATOM 341 C HIS A 21 -1.788 3.180 3.322 1.00 0.00 C ATOM 342 O HIS A 21 -1.836 1.963 3.424 1.00 0.00 O ATOM 343 CB HIS A 21 -3.684 4.384 4.488 1.00 0.00 C ATOM 344 CG HIS A 21 -4.535 3.366 3.777 1.00 0.00 C ATOM 345 ND1 HIS A 21 -5.573 2.678 4.367 1.00 0.00 N ATOM 346 CD2 HIS A 21 -4.497 2.949 2.488 1.00 0.00 C ATOM 347 CE1 HIS A 21 -6.122 1.883 3.434 1.00 0.00 C ATOM 348 NE2 HIS A 21 -5.507 2.013 2.274 1.00 0.00 N ATOM 0 H HIS A 21 -1.897 6.113 4.147 1.00 0.00 H new ATOM 0 HA HIS A 21 -1.945 3.508 5.420 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -4.038 4.478 5.515 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -3.828 5.353 4.011 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -5.871 2.758 5.339 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.793 3.289 1.743 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -6.958 1.223 3.610 1.00 0.00 H new ATOM 356 N ILE A 22 -1.425 3.785 2.190 1.00 0.00 N ATOM 357 CA ILE A 22 -1.058 3.015 0.998 1.00 0.00 C ATOM 358 C ILE A 22 0.180 2.166 1.224 1.00 0.00 C ATOM 359 O ILE A 22 0.182 0.987 0.901 1.00 0.00 O ATOM 360 CB ILE A 22 -0.851 3.892 -0.262 1.00 0.00 C ATOM 361 CG1 ILE A 22 -0.202 5.227 0.089 1.00 0.00 C ATOM 362 CG2 ILE A 22 -2.176 4.120 -0.978 1.00 0.00 C ATOM 363 CD1 ILE A 22 1.140 5.442 -0.578 1.00 0.00 C ATOM 0 H ILE A 22 -1.377 4.797 2.072 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.913 2.364 0.816 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.177 3.357 -0.931 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.875 6.035 -0.198 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.075 5.287 1.170 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -2.011 4.738 -1.861 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.596 3.161 -1.280 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.870 4.625 -0.306 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.542 6.411 -0.283 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.829 4.655 -0.272 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.017 5.415 -1.661 1.00 0.00 H new ATOM 375 N THR A 23 1.229 2.758 1.772 1.00 0.00 N ATOM 376 CA THR A 23 2.469 2.023 2.026 1.00 0.00 C ATOM 377 C THR A 23 2.215 0.724 2.805 1.00 0.00 C ATOM 378 O THR A 23 2.937 -0.257 2.625 1.00 0.00 O ATOM 379 CB THR A 23 3.471 2.910 2.774 1.00 0.00 C ATOM 380 OG1 THR A 23 3.774 4.070 2.019 1.00 0.00 O ATOM 381 CG2 THR A 23 4.781 2.213 3.084 1.00 0.00 C ATOM 0 H THR A 23 1.252 3.739 2.050 1.00 0.00 H new ATOM 0 HA THR A 23 2.891 1.747 1.060 1.00 0.00 H new ATOM 0 HB THR A 23 2.982 3.163 3.715 1.00 0.00 H new ATOM 0 HG1 THR A 23 3.091 4.754 2.181 1.00 0.00 H new ATOM 0 HG21 THR A 23 5.442 2.899 3.614 1.00 0.00 H new ATOM 0 HG22 THR A 23 4.590 1.340 3.707 1.00 0.00 H new ATOM 0 HG23 THR A 23 5.255 1.898 2.154 1.00 0.00 H new ATOM 389 N LEU A 24 1.186 0.716 3.655 1.00 0.00 N ATOM 390 CA LEU A 24 0.840 -0.473 4.443 1.00 0.00 C ATOM 391 C LEU A 24 -0.280 -1.271 3.772 1.00 0.00 C ATOM 392 O LEU A 24 -0.227 -2.500 3.720 1.00 0.00 O ATOM 393 CB LEU A 24 0.414 -0.074 5.858 1.00 0.00 C ATOM 394 CG LEU A 24 -0.717 0.951 5.905 1.00 0.00 C ATOM 395 CD1 LEU A 24 -2.065 0.272 6.092 1.00 0.00 C ATOM 396 CD2 LEU A 24 -0.474 1.981 6.997 1.00 0.00 C ATOM 0 H LEU A 24 0.577 1.518 3.817 1.00 0.00 H new ATOM 0 HA LEU A 24 1.728 -1.103 4.501 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.102 -0.968 6.397 1.00 0.00 H new ATOM 0 HB3 LEU A 24 1.278 0.330 6.385 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.734 1.471 4.947 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.851 1.026 6.122 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.247 -0.410 5.261 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.064 -0.288 7.027 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.294 2.699 7.009 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.416 1.480 7.963 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.463 2.503 6.803 1.00 0.00 H new ATOM 408 N HIS A 25 -1.293 -0.564 3.259 1.00 0.00 N ATOM 409 CA HIS A 25 -2.423 -1.206 2.591 1.00 0.00 C ATOM 410 C HIS A 25 -1.976 -1.838 1.270 1.00 0.00 C ATOM 411 O HIS A 25 -2.530 -2.850 0.842 1.00 0.00 O ATOM 412 CB HIS A 25 -3.580 -0.202 2.390 1.00 0.00 C ATOM 413 CG HIS A 25 -4.026 -0.010 0.973 1.00 0.00 C ATOM 414 ND1 HIS A 25 -3.869 1.056 0.143 1.00 0.00 N flip ATOM 415 CD2 HIS A 25 -4.760 -0.936 0.268 1.00 0.00 C flip ATOM 416 CE1 HIS A 25 -4.500 0.789 -1.060 1.00 0.00 C flip ATOM 417 NE2 HIS A 25 -5.022 -0.418 -0.935 1.00 0.00 N flip ATOM 0 H HIS A 25 -1.350 0.454 3.295 1.00 0.00 H new ATOM 0 HA HIS A 25 -2.798 -2.008 3.226 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -4.434 -0.535 2.980 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -3.274 0.764 2.791 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -5.069 -1.908 0.624 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -4.554 1.435 -1.924 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -5.556 -0.893 -1.663 1.00 0.00 H new ATOM 425 N GLU A 26 -0.947 -1.258 0.646 1.00 0.00 N ATOM 426 CA GLU A 26 -0.408 -1.796 -0.596 1.00 0.00 C ATOM 427 C GLU A 26 0.661 -2.846 -0.288 1.00 0.00 C ATOM 428 O GLU A 26 0.945 -3.714 -1.115 1.00 0.00 O ATOM 429 CB GLU A 26 0.171 -0.675 -1.476 1.00 0.00 C ATOM 430 CG GLU A 26 1.601 -0.275 -1.124 1.00 0.00 C ATOM 431 CD GLU A 26 2.643 -1.042 -1.918 1.00 0.00 C ATOM 432 OE1 GLU A 26 2.659 -0.912 -3.161 1.00 0.00 O ATOM 433 OE2 GLU A 26 3.444 -1.771 -1.296 1.00 0.00 O ATOM 0 H GLU A 26 -0.475 -0.419 0.983 1.00 0.00 H new ATOM 0 HA GLU A 26 -1.219 -2.269 -1.150 1.00 0.00 H new ATOM 0 HB2 GLU A 26 0.142 -0.995 -2.518 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -0.470 0.203 -1.394 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.729 0.793 -1.303 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.768 -0.442 -0.060 1.00 0.00 H new ATOM 440 N LEU A 27 1.246 -2.763 0.917 1.00 0.00 N ATOM 441 CA LEU A 27 2.275 -3.712 1.339 1.00 0.00 C ATOM 442 C LEU A 27 1.650 -5.043 1.758 1.00 0.00 C ATOM 443 O LEU A 27 2.047 -6.103 1.271 1.00 0.00 O ATOM 444 CB LEU A 27 3.097 -3.122 2.493 1.00 0.00 C ATOM 445 CG LEU A 27 3.786 -4.143 3.406 1.00 0.00 C ATOM 446 CD1 LEU A 27 5.277 -3.858 3.505 1.00 0.00 C ATOM 447 CD2 LEU A 27 3.143 -4.146 4.786 1.00 0.00 C ATOM 0 H LEU A 27 1.022 -2.049 1.610 1.00 0.00 H new ATOM 0 HA LEU A 27 2.937 -3.899 0.493 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.859 -2.464 2.074 1.00 0.00 H new ATOM 0 HB3 LEU A 27 2.440 -2.501 3.103 1.00 0.00 H new ATOM 0 HG LEU A 27 3.660 -5.133 2.969 1.00 0.00 H new ATOM 0 HD11 LEU A 27 5.746 -4.595 4.158 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.725 -3.915 2.513 1.00 0.00 H new ATOM 0 HD13 LEU A 27 5.430 -2.860 3.915 1.00 0.00 H new ATOM 0 HD21 LEU A 27 3.645 -4.877 5.420 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.234 -3.156 5.232 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.089 -4.408 4.696 1.00 0.00 H new ATOM 458 N LEU A 28 0.675 -4.978 2.666 1.00 0.00 N ATOM 459 CA LEU A 28 -0.004 -6.174 3.159 1.00 0.00 C ATOM 460 C LEU A 28 -1.362 -6.359 2.484 1.00 0.00 C ATOM 461 O LEU A 28 -1.611 -7.387 1.850 1.00 0.00 O ATOM 462 CB LEU A 28 -0.184 -6.095 4.679 1.00 0.00 C ATOM 463 CG LEU A 28 0.909 -6.785 5.499 1.00 0.00 C ATOM 464 CD1 LEU A 28 1.038 -6.137 6.869 1.00 0.00 C ATOM 465 CD2 LEU A 28 0.613 -8.272 5.635 1.00 0.00 C ATOM 0 H LEU A 28 0.338 -4.106 3.075 1.00 0.00 H new ATOM 0 HA LEU A 28 0.618 -7.035 2.915 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.227 -5.045 4.970 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.146 -6.538 4.939 1.00 0.00 H new ATOM 0 HG LEU A 28 1.858 -6.670 4.975 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.820 -6.641 7.438 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.296 -5.085 6.751 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.091 -6.221 7.402 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.400 -8.748 6.221 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.345 -8.408 6.136 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.572 -8.727 4.645 1.00 0.00 H new ATOM 477 N GLY A 29 -2.239 -5.363 2.630 1.00 0.00 N ATOM 478 CA GLY A 29 -3.563 -5.439 2.037 1.00 0.00 C ATOM 479 C GLY A 29 -4.651 -5.601 3.082 1.00 0.00 C ATOM 480 O GLY A 29 -4.849 -6.695 3.612 1.00 0.00 O ATOM 0 H GLY A 29 -2.053 -4.505 3.150 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.751 -4.536 1.456 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -3.601 -6.278 1.343 1.00 0.00 H new ATOM 484 N GLU A 30 -5.353 -4.506 3.382 1.00 0.00 N ATOM 485 CA GLU A 30 -6.424 -4.527 4.377 1.00 0.00 C ATOM 486 C GLU A 30 -7.803 -4.551 3.708 1.00 0.00 C ATOM 487 O GLU A 30 -8.718 -3.837 4.125 1.00 0.00 O ATOM 488 CB GLU A 30 -6.308 -3.311 5.303 1.00 0.00 C ATOM 489 CG GLU A 30 -4.997 -3.247 6.070 1.00 0.00 C ATOM 490 CD GLU A 30 -5.009 -2.188 7.156 1.00 0.00 C ATOM 491 OE1 GLU A 30 -4.838 -0.996 6.825 1.00 0.00 O ATOM 492 OE2 GLU A 30 -5.193 -2.551 8.337 1.00 0.00 O ATOM 0 H GLU A 30 -5.198 -3.595 2.950 1.00 0.00 H new ATOM 0 HA GLU A 30 -6.319 -5.438 4.967 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -6.416 -2.403 4.710 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -7.134 -3.327 6.014 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -4.794 -4.220 6.518 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -4.183 -3.041 5.375 1.00 0.00 H new ATOM 499 N GLU A 31 -7.946 -5.381 2.672 1.00 0.00 N ATOM 500 CA GLU A 31 -9.212 -5.499 1.953 1.00 0.00 C ATOM 501 C GLU A 31 -9.927 -6.800 2.313 1.00 0.00 C ATOM 502 O GLU A 31 -9.394 -7.891 2.100 1.00 0.00 O ATOM 503 CB GLU A 31 -8.977 -5.430 0.440 1.00 0.00 C ATOM 504 CG GLU A 31 -9.879 -4.435 -0.276 1.00 0.00 C ATOM 505 CD GLU A 31 -11.342 -4.589 0.100 1.00 0.00 C ATOM 506 OE1 GLU A 31 -11.954 -5.605 -0.295 1.00 0.00 O ATOM 507 OE2 GLU A 31 -11.875 -3.696 0.791 1.00 0.00 O ATOM 0 H GLU A 31 -7.201 -5.979 2.315 1.00 0.00 H new ATOM 0 HA GLU A 31 -9.847 -4.664 2.251 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.937 -5.162 0.255 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -9.132 -6.420 0.012 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -9.553 -3.422 -0.041 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -9.770 -4.563 -1.353 1.00 0.00 H new ATOM 514 N ARG A 32 -11.136 -6.676 2.861 1.00 0.00 N ATOM 515 CA ARG A 32 -11.927 -7.841 3.252 1.00 0.00 C ATOM 516 C ARG A 32 -13.066 -8.087 2.264 1.00 0.00 C ATOM 517 O ARG A 32 -13.646 -7.143 1.722 1.00 0.00 O ATOM 518 CB ARG A 32 -12.492 -7.652 4.662 1.00 0.00 C ATOM 519 CG ARG A 32 -12.881 -8.955 5.345 1.00 0.00 C ATOM 520 CD ARG A 32 -12.532 -8.937 6.826 1.00 0.00 C ATOM 521 NE ARG A 32 -13.472 -8.128 7.603 1.00 0.00 N ATOM 522 CZ ARG A 32 -14.667 -8.557 8.019 1.00 0.00 C ATOM 523 NH1 ARG A 32 -15.081 -9.790 7.737 1.00 0.00 N ATOM 524 NH2 ARG A 32 -15.451 -7.747 8.722 1.00 0.00 N ATOM 0 H ARG A 32 -11.588 -5.780 3.044 1.00 0.00 H new ATOM 0 HA ARG A 32 -11.270 -8.711 3.244 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -11.751 -7.138 5.275 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -13.367 -7.004 4.609 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -13.951 -9.124 5.225 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -12.370 -9.787 4.860 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -12.529 -9.957 7.210 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -11.523 -8.545 6.956 1.00 0.00 H new ATOM 0 HE ARG A 32 -13.197 -7.175 7.842 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -14.484 -10.418 7.198 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -15.995 -10.107 8.060 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -15.140 -6.801 8.943 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -16.364 -8.071 9.041 1.00 0.00 H new ATOM 538 N ARG A 33 -13.384 -9.362 2.038 1.00 0.00 N ATOM 539 CA ARG A 33 -14.457 -9.736 1.117 1.00 0.00 C ATOM 540 C ARG A 33 -15.821 -9.635 1.799 1.00 0.00 C ATOM 541 O ARG A 33 -16.706 -8.950 1.245 1.00 0.00 O ATOM 542 CB ARG A 33 -14.239 -11.157 0.588 1.00 0.00 C ATOM 543 CG ARG A 33 -13.081 -11.272 -0.392 1.00 0.00 C ATOM 544 CD ARG A 33 -13.186 -12.533 -1.236 1.00 0.00 C ATOM 545 NE ARG A 33 -12.059 -13.439 -1.014 1.00 0.00 N ATOM 546 CZ ARG A 33 -12.011 -14.360 -0.047 1.00 0.00 C ATOM 547 NH1 ARG A 33 -13.028 -14.510 0.799 1.00 0.00 N ATOM 548 NH2 ARG A 33 -10.939 -15.137 0.073 1.00 0.00 N ATOM 0 H ARG A 33 -12.914 -10.152 2.480 1.00 0.00 H new ATOM 0 HA ARG A 33 -14.438 -9.040 0.278 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -14.059 -11.825 1.430 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -15.152 -11.498 0.100 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -13.066 -10.398 -1.043 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -12.139 -11.277 0.156 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -14.117 -13.049 -1.002 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -13.229 -12.260 -2.290 1.00 0.00 H new ATOM 0 HE ARG A 33 -11.256 -13.363 -1.639 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -13.855 -13.919 0.713 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -12.981 -15.216 1.533 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -10.156 -15.029 -0.572 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -10.899 -15.841 0.810 1.00 0.00 H new TER 562 ARG A 33