USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 254 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 146:sc= -2.69! USER MOD Set 1.2: A 8 CYS SG : rot -56:sc= -4.25! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -8.4! C(o=-18!,f=-23!) USER MOD Set 1.4: A 25 HIS : no HD1:sc= -2.96! C(o=-18!,f=-20!) USER MOD Single : A 1 TYR N :NH3+ 157:sc= 0.376 (180deg=0.11) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -1.38 K(o=-1.4,f=-2.2!) USER MOD Single : A 19 THR OG1 : rot 76:sc= 0.965 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 176:sc= -0.0524 (180deg=-0.0688) USER MOD Single : A 29 LYS NZ :NH3+ 156:sc= 0.227 (180deg=0.0649) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -10.120 14.328 5.005 1.00 2.09 N ATOM 2 CA TYR A 1 -9.325 13.335 4.228 1.00 1.48 C ATOM 3 C TYR A 1 -8.811 13.942 2.924 1.00 1.12 C ATOM 4 O TYR A 1 -9.596 14.427 2.105 1.00 1.44 O ATOM 5 CB TYR A 1 -10.204 12.113 3.933 1.00 1.73 C ATOM 6 CG TYR A 1 -10.855 11.513 5.163 1.00 2.39 C ATOM 7 CD1 TYR A 1 -10.086 11.007 6.204 1.00 2.60 C ATOM 8 CD2 TYR A 1 -12.238 11.454 5.279 1.00 3.44 C ATOM 9 CE1 TYR A 1 -10.678 10.460 7.326 1.00 3.57 C ATOM 10 CE2 TYR A 1 -12.837 10.909 6.399 1.00 4.29 C ATOM 11 CZ TYR A 1 -12.053 10.413 7.419 1.00 4.29 C ATOM 12 OH TYR A 1 -12.646 9.868 8.535 1.00 5.32 O ATOM 0 H1 TYR A 1 -10.764 13.828 5.651 1.00 2.09 H new ATOM 0 H2 TYR A 1 -9.477 14.933 5.555 1.00 2.09 H new ATOM 0 H3 TYR A 1 -10.674 14.917 4.351 1.00 2.09 H new ATOM 0 HA TYR A 1 -8.459 13.035 4.818 1.00 1.48 H new ATOM 0 HB2 TYR A 1 -10.982 12.400 3.226 1.00 1.73 H new ATOM 0 HB3 TYR A 1 -9.597 11.350 3.447 1.00 1.73 H new ATOM 0 HD1 TYR A 1 -9.009 11.042 6.135 1.00 2.60 H new ATOM 0 HD2 TYR A 1 -12.855 11.840 4.481 1.00 3.44 H new ATOM 0 HE1 TYR A 1 -10.067 10.071 8.127 1.00 3.57 H new ATOM 0 HE2 TYR A 1 -13.914 10.872 6.475 1.00 4.29 H new ATOM 0 HH TYR A 1 -13.621 9.913 8.443 1.00 5.32 H new ATOM 22 N LYS A 2 -7.492 13.916 2.741 1.00 0.88 N ATOM 23 CA LYS A 2 -6.871 14.467 1.538 1.00 0.93 C ATOM 24 C LYS A 2 -6.641 13.385 0.485 1.00 0.72 C ATOM 25 O LYS A 2 -7.187 13.459 -0.617 1.00 0.91 O ATOM 26 CB LYS A 2 -5.546 15.152 1.885 1.00 1.41 C ATOM 27 CG LYS A 2 -5.647 16.668 1.969 1.00 2.00 C ATOM 28 CD LYS A 2 -4.546 17.350 1.171 1.00 2.61 C ATOM 29 CE LYS A 2 -5.028 18.656 0.559 1.00 3.34 C ATOM 30 NZ LYS A 2 -3.982 19.296 -0.288 1.00 4.02 N ATOM 0 H LYS A 2 -6.833 13.519 3.411 1.00 0.88 H new ATOM 0 HA LYS A 2 -7.555 15.206 1.121 1.00 0.93 H new ATOM 0 HB2 LYS A 2 -5.187 14.767 2.839 1.00 1.41 H new ATOM 0 HB3 LYS A 2 -4.802 14.887 1.134 1.00 1.41 H new ATOM 0 HG2 LYS A 2 -6.619 16.989 1.596 1.00 2.00 H new ATOM 0 HG3 LYS A 2 -5.587 16.980 3.012 1.00 2.00 H new ATOM 0 HD2 LYS A 2 -3.692 17.544 1.820 1.00 2.61 H new ATOM 0 HD3 LYS A 2 -4.201 16.683 0.381 1.00 2.61 H new ATOM 0 HE2 LYS A 2 -5.917 18.468 -0.043 1.00 3.34 H new ATOM 0 HE3 LYS A 2 -5.321 19.342 1.354 1.00 3.34 H new ATOM 0 HZ1 LYS A 2 -4.352 20.183 -0.685 1.00 4.02 H new ATOM 0 HZ2 LYS A 2 -3.143 19.500 0.291 1.00 4.02 H new ATOM 0 HZ3 LYS A 2 -3.720 18.652 -1.062 1.00 4.02 H new ATOM 44 N PHE A 3 -5.822 12.387 0.825 1.00 0.49 N ATOM 45 CA PHE A 3 -5.515 11.300 -0.094 1.00 0.44 C ATOM 46 C PHE A 3 -6.387 10.073 0.172 1.00 0.52 C ATOM 47 O PHE A 3 -7.028 9.967 1.222 1.00 1.33 O ATOM 48 CB PHE A 3 -4.042 10.919 0.030 1.00 0.43 C ATOM 49 CG PHE A 3 -3.123 11.744 -0.826 1.00 0.71 C ATOM 50 CD1 PHE A 3 -2.917 13.087 -0.551 1.00 1.53 C ATOM 51 CD2 PHE A 3 -2.460 11.176 -1.903 1.00 1.37 C ATOM 52 CE1 PHE A 3 -2.071 13.847 -1.334 1.00 1.73 C ATOM 53 CE2 PHE A 3 -1.613 11.932 -2.689 1.00 1.56 C ATOM 54 CZ PHE A 3 -1.417 13.269 -2.405 1.00 1.31 C ATOM 0 H PHE A 3 -5.361 12.313 1.732 1.00 0.49 H new ATOM 0 HA PHE A 3 -5.725 11.649 -1.105 1.00 0.44 H new ATOM 0 HB2 PHE A 3 -3.738 11.019 1.072 1.00 0.43 H new ATOM 0 HB3 PHE A 3 -3.925 9.869 -0.237 1.00 0.43 H new ATOM 0 HD1 PHE A 3 -3.424 13.544 0.286 1.00 1.53 H new ATOM 0 HD2 PHE A 3 -2.608 10.130 -2.130 1.00 1.37 H new ATOM 0 HE1 PHE A 3 -1.921 14.893 -1.109 1.00 1.73 H new ATOM 0 HE2 PHE A 3 -1.104 11.478 -3.526 1.00 1.56 H new ATOM 0 HZ PHE A 3 -0.754 13.861 -3.018 1.00 1.31 H new ATOM 64 N ALA A 4 -6.400 9.147 -0.788 1.00 0.50 N ATOM 65 CA ALA A 4 -7.182 7.919 -0.672 1.00 0.42 C ATOM 66 C ALA A 4 -6.560 6.795 -1.502 1.00 0.41 C ATOM 67 O ALA A 4 -6.160 7.009 -2.647 1.00 0.55 O ATOM 68 CB ALA A 4 -8.620 8.165 -1.106 1.00 0.49 C ATOM 0 H ALA A 4 -5.874 9.227 -1.658 1.00 0.50 H new ATOM 0 HA ALA A 4 -7.179 7.611 0.373 1.00 0.42 H new ATOM 0 HB1 ALA A 4 -9.191 7.241 -1.014 1.00 0.49 H new ATOM 0 HB2 ALA A 4 -9.065 8.931 -0.472 1.00 0.49 H new ATOM 0 HB3 ALA A 4 -8.635 8.499 -2.143 1.00 0.49 H new ATOM 74 N CYS A 5 -6.483 5.598 -0.917 1.00 0.36 N ATOM 75 CA CYS A 5 -5.908 4.443 -1.606 1.00 0.37 C ATOM 76 C CYS A 5 -6.829 3.952 -2.722 1.00 0.45 C ATOM 77 O CYS A 5 -8.046 3.869 -2.544 1.00 0.50 O ATOM 78 CB CYS A 5 -5.648 3.300 -0.621 1.00 0.38 C ATOM 79 SG CYS A 5 -4.385 2.126 -1.166 1.00 0.40 S ATOM 0 H CYS A 5 -6.811 5.404 0.029 1.00 0.36 H new ATOM 0 HA CYS A 5 -4.963 4.761 -2.045 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -5.346 3.723 0.337 1.00 0.38 H new ATOM 0 HB3 CYS A 5 -6.580 2.761 -0.452 1.00 0.38 H new ATOM 0 HG CYS A 5 -3.721 1.693 -0.135 1.00 0.40 H new ATOM 85 N PRO A 6 -6.257 3.610 -3.892 1.00 0.49 N ATOM 86 CA PRO A 6 -7.031 3.114 -5.037 1.00 0.59 C ATOM 87 C PRO A 6 -7.553 1.690 -4.820 1.00 0.60 C ATOM 88 O PRO A 6 -8.505 1.267 -5.479 1.00 0.67 O ATOM 89 CB PRO A 6 -6.021 3.147 -6.185 1.00 0.63 C ATOM 90 CG PRO A 6 -4.694 2.994 -5.526 1.00 0.56 C ATOM 91 CD PRO A 6 -4.812 3.674 -4.190 1.00 0.48 C ATOM 0 HA PRO A 6 -7.923 3.714 -5.217 1.00 0.59 H new ATOM 0 HB2 PRO A 6 -6.205 2.342 -6.897 1.00 0.63 H new ATOM 0 HB3 PRO A 6 -6.082 4.083 -6.739 1.00 0.63 H new ATOM 0 HG2 PRO A 6 -4.437 1.941 -5.406 1.00 0.56 H new ATOM 0 HG3 PRO A 6 -3.906 3.448 -6.126 1.00 0.56 H new ATOM 0 HD2 PRO A 6 -4.223 3.164 -3.428 1.00 0.48 H new ATOM 0 HD3 PRO A 6 -4.457 4.704 -4.232 1.00 0.48 H new ATOM 99 N GLU A 7 -6.922 0.952 -3.898 1.00 0.56 N ATOM 100 CA GLU A 7 -7.319 -0.422 -3.601 1.00 0.62 C ATOM 101 C GLU A 7 -8.186 -0.494 -2.343 1.00 0.64 C ATOM 102 O GLU A 7 -9.242 -1.130 -2.349 1.00 0.74 O ATOM 103 CB GLU A 7 -6.079 -1.305 -3.430 1.00 0.64 C ATOM 104 CG GLU A 7 -6.300 -2.756 -3.824 1.00 1.05 C ATOM 105 CD GLU A 7 -7.118 -3.523 -2.801 1.00 1.65 C ATOM 106 OE1 GLU A 7 -6.592 -3.794 -1.700 1.00 1.92 O ATOM 107 OE2 GLU A 7 -8.285 -3.853 -3.100 1.00 2.44 O ATOM 0 H GLU A 7 -6.133 1.288 -3.346 1.00 0.56 H new ATOM 0 HA GLU A 7 -7.910 -0.787 -4.441 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -5.267 -0.895 -4.030 1.00 0.64 H new ATOM 0 HB3 GLU A 7 -5.757 -1.266 -2.389 1.00 0.64 H new ATOM 0 HG2 GLU A 7 -6.805 -2.793 -4.789 1.00 1.05 H new ATOM 0 HG3 GLU A 7 -5.334 -3.245 -3.951 1.00 1.05 H new ATOM 114 N CYS A 8 -7.732 0.150 -1.265 1.00 0.56 N ATOM 115 CA CYS A 8 -8.466 0.144 0.001 1.00 0.60 C ATOM 116 C CYS A 8 -9.027 1.527 0.332 1.00 0.55 C ATOM 117 O CYS A 8 -8.716 2.515 -0.333 1.00 0.52 O ATOM 118 CB CYS A 8 -7.558 -0.337 1.133 1.00 0.62 C ATOM 119 SG CYS A 8 -6.292 0.855 1.615 1.00 0.51 S ATOM 0 H CYS A 8 -6.861 0.681 -1.244 1.00 0.56 H new ATOM 0 HA CYS A 8 -9.307 -0.542 -0.105 1.00 0.60 H new ATOM 0 HB2 CYS A 8 -8.172 -0.571 2.003 1.00 0.62 H new ATOM 0 HB3 CYS A 8 -7.072 -1.264 0.827 1.00 0.62 H new ATOM 0 HG CYS A 8 -5.584 1.180 0.575 1.00 0.51 H new ATOM 125 N PRO A 9 -9.884 1.603 1.366 1.00 0.60 N ATOM 126 CA PRO A 9 -10.515 2.848 1.793 1.00 0.60 C ATOM 127 C PRO A 9 -9.729 3.606 2.873 1.00 0.53 C ATOM 128 O PRO A 9 -10.324 4.182 3.785 1.00 0.61 O ATOM 129 CB PRO A 9 -11.845 2.344 2.349 1.00 0.71 C ATOM 130 CG PRO A 9 -11.531 1.002 2.933 1.00 0.74 C ATOM 131 CD PRO A 9 -10.325 0.467 2.191 1.00 0.69 C ATOM 0 HA PRO A 9 -10.592 3.571 0.981 1.00 0.60 H new ATOM 0 HB2 PRO A 9 -12.240 3.022 3.106 1.00 0.71 H new ATOM 0 HB3 PRO A 9 -12.598 2.268 1.565 1.00 0.71 H new ATOM 0 HG2 PRO A 9 -11.322 1.085 4.000 1.00 0.74 H new ATOM 0 HG3 PRO A 9 -12.380 0.327 2.826 1.00 0.74 H new ATOM 0 HD2 PRO A 9 -9.543 0.146 2.879 1.00 0.69 H new ATOM 0 HD3 PRO A 9 -10.584 -0.396 1.577 1.00 0.69 H new ATOM 139 N LYS A 10 -8.395 3.619 2.769 1.00 0.45 N ATOM 140 CA LYS A 10 -7.569 4.327 3.745 1.00 0.40 C ATOM 141 C LYS A 10 -7.369 5.781 3.329 1.00 0.36 C ATOM 142 O LYS A 10 -7.362 6.107 2.140 1.00 0.45 O ATOM 143 CB LYS A 10 -6.208 3.649 3.926 1.00 0.42 C ATOM 144 CG LYS A 10 -6.292 2.177 4.303 1.00 0.59 C ATOM 145 CD LYS A 10 -6.084 1.968 5.795 1.00 0.95 C ATOM 146 CE LYS A 10 -4.608 1.826 6.140 1.00 1.27 C ATOM 147 NZ LYS A 10 -4.257 0.431 6.528 1.00 2.02 N ATOM 0 H LYS A 10 -7.873 3.153 2.027 1.00 0.45 H new ATOM 0 HA LYS A 10 -8.096 4.297 4.698 1.00 0.40 H new ATOM 0 HB2 LYS A 10 -5.641 3.744 3.000 1.00 0.42 H new ATOM 0 HB3 LYS A 10 -5.650 4.179 4.698 1.00 0.42 H new ATOM 0 HG2 LYS A 10 -7.265 1.781 4.012 1.00 0.59 H new ATOM 0 HG3 LYS A 10 -5.540 1.615 3.748 1.00 0.59 H new ATOM 0 HD2 LYS A 10 -6.507 2.810 6.343 1.00 0.95 H new ATOM 0 HD3 LYS A 10 -6.621 1.076 6.116 1.00 0.95 H new ATOM 0 HE2 LYS A 10 -4.005 2.127 5.283 1.00 1.27 H new ATOM 0 HE3 LYS A 10 -4.360 2.503 6.958 1.00 1.27 H new ATOM 0 HZ1 LYS A 10 -3.243 0.378 6.755 1.00 2.02 H new ATOM 0 HZ2 LYS A 10 -4.813 0.152 7.361 1.00 2.02 H new ATOM 0 HZ3 LYS A 10 -4.469 -0.213 5.739 1.00 2.02 H new ATOM 161 N ARG A 11 -7.204 6.645 4.324 1.00 0.35 N ATOM 162 CA ARG A 11 -6.998 8.073 4.098 1.00 0.36 C ATOM 163 C ARG A 11 -5.885 8.594 4.999 1.00 0.40 C ATOM 164 O ARG A 11 -5.805 8.227 6.174 1.00 0.48 O ATOM 165 CB ARG A 11 -8.283 8.852 4.365 1.00 0.44 C ATOM 166 CG ARG A 11 -9.482 8.367 3.563 1.00 0.53 C ATOM 167 CD ARG A 11 -10.715 8.212 4.440 1.00 1.11 C ATOM 168 NE ARG A 11 -11.448 6.979 4.154 1.00 1.71 N ATOM 169 CZ ARG A 11 -12.404 6.479 4.941 1.00 2.28 C ATOM 170 NH1 ARG A 11 -12.747 7.103 6.066 1.00 2.70 N ATOM 171 NH2 ARG A 11 -13.022 5.353 4.601 1.00 2.89 N ATOM 0 H ARG A 11 -7.209 6.377 5.308 1.00 0.35 H new ATOM 0 HA ARG A 11 -6.712 8.215 3.056 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -8.520 8.788 5.427 1.00 0.44 H new ATOM 0 HB3 ARG A 11 -8.111 9.904 4.140 1.00 0.44 H new ATOM 0 HG2 ARG A 11 -9.693 9.072 2.759 1.00 0.53 H new ATOM 0 HG3 ARG A 11 -9.245 7.412 3.095 1.00 0.53 H new ATOM 0 HD2 ARG A 11 -10.416 8.219 5.488 1.00 1.11 H new ATOM 0 HD3 ARG A 11 -11.374 9.067 4.291 1.00 1.11 H new ATOM 0 HE ARG A 11 -11.215 6.470 3.301 1.00 1.71 H new ATOM 0 HH11 ARG A 11 -12.279 7.969 6.332 1.00 2.70 H new ATOM 0 HH12 ARG A 11 -13.478 6.715 6.662 1.00 2.70 H new ATOM 0 HH21 ARG A 11 -12.766 4.871 3.739 1.00 2.89 H new ATOM 0 HH22 ARG A 11 -13.752 4.971 5.202 1.00 2.89 H new ATOM 185 N PHE A 12 -5.015 9.431 4.440 1.00 0.44 N ATOM 186 CA PHE A 12 -3.888 9.978 5.195 1.00 0.53 C ATOM 187 C PHE A 12 -3.676 11.456 4.887 1.00 0.62 C ATOM 188 O PHE A 12 -3.960 11.921 3.779 1.00 0.66 O ATOM 189 CB PHE A 12 -2.606 9.203 4.880 1.00 0.56 C ATOM 190 CG PHE A 12 -2.730 7.705 5.005 1.00 0.51 C ATOM 191 CD1 PHE A 12 -3.646 7.006 4.235 1.00 1.24 C ATOM 192 CD2 PHE A 12 -1.922 6.994 5.879 1.00 1.29 C ATOM 193 CE1 PHE A 12 -3.755 5.640 4.328 1.00 1.25 C ATOM 194 CE2 PHE A 12 -2.030 5.618 5.979 1.00 1.27 C ATOM 195 CZ PHE A 12 -2.950 4.942 5.200 1.00 0.47 C ATOM 0 H PHE A 12 -5.067 9.745 3.471 1.00 0.44 H new ATOM 0 HA PHE A 12 -4.124 9.876 6.254 1.00 0.53 H new ATOM 0 HB2 PHE A 12 -2.291 9.445 3.865 1.00 0.56 H new ATOM 0 HB3 PHE A 12 -1.816 9.546 5.549 1.00 0.56 H new ATOM 0 HD1 PHE A 12 -4.285 7.544 3.550 1.00 1.24 H new ATOM 0 HD2 PHE A 12 -1.201 7.519 6.488 1.00 1.29 H new ATOM 0 HE1 PHE A 12 -4.473 5.113 3.717 1.00 1.25 H new ATOM 0 HE2 PHE A 12 -1.397 5.074 6.664 1.00 1.27 H new ATOM 0 HZ PHE A 12 -3.037 3.868 5.275 1.00 0.47 H new ATOM 205 N MET A 13 -3.157 12.187 5.872 1.00 0.69 N ATOM 206 CA MET A 13 -2.883 13.613 5.713 1.00 0.79 C ATOM 207 C MET A 13 -1.597 13.832 4.913 1.00 0.70 C ATOM 208 O MET A 13 -1.451 14.848 4.230 1.00 0.76 O ATOM 209 CB MET A 13 -2.774 14.291 7.082 1.00 0.91 C ATOM 210 CG MET A 13 -4.119 14.527 7.754 1.00 1.48 C ATOM 211 SD MET A 13 -3.991 14.633 9.549 1.00 1.96 S ATOM 212 CE MET A 13 -5.516 13.836 10.049 1.00 3.12 C ATOM 0 H MET A 13 -2.918 11.814 6.790 1.00 0.69 H new ATOM 0 HA MET A 13 -3.712 14.060 5.164 1.00 0.79 H new ATOM 0 HB2 MET A 13 -2.154 13.676 7.734 1.00 0.91 H new ATOM 0 HB3 MET A 13 -2.263 15.247 6.965 1.00 0.91 H new ATOM 0 HG2 MET A 13 -4.556 15.449 7.370 1.00 1.48 H new ATOM 0 HG3 MET A 13 -4.800 13.718 7.490 1.00 1.48 H new ATOM 0 HE1 MET A 13 -5.581 13.825 11.137 1.00 3.12 H new ATOM 0 HE2 MET A 13 -6.364 14.385 9.640 1.00 3.12 H new ATOM 0 HE3 MET A 13 -5.532 12.813 9.674 1.00 3.12 H new ATOM 222 N ARG A 14 -0.671 12.872 4.997 1.00 0.58 N ATOM 223 CA ARG A 14 0.599 12.957 4.275 1.00 0.52 C ATOM 224 C ARG A 14 0.557 12.120 2.999 1.00 0.48 C ATOM 225 O ARG A 14 -0.244 11.191 2.879 1.00 0.48 O ATOM 226 CB ARG A 14 1.752 12.483 5.166 1.00 0.51 C ATOM 227 CG ARG A 14 2.045 13.416 6.332 1.00 0.65 C ATOM 228 CD ARG A 14 3.181 12.890 7.196 1.00 1.57 C ATOM 229 NE ARG A 14 4.471 12.946 6.506 1.00 2.36 N ATOM 230 CZ ARG A 14 5.310 13.984 6.561 1.00 3.31 C ATOM 231 NH1 ARG A 14 4.994 15.079 7.251 1.00 3.59 N ATOM 232 NH2 ARG A 14 6.471 13.931 5.916 1.00 4.38 N ATOM 0 H ARG A 14 -0.779 12.027 5.558 1.00 0.58 H new ATOM 0 HA ARG A 14 0.762 14.000 4.003 1.00 0.52 H new ATOM 0 HB2 ARG A 14 1.516 11.492 5.555 1.00 0.51 H new ATOM 0 HB3 ARG A 14 2.651 12.381 4.558 1.00 0.51 H new ATOM 0 HG2 ARG A 14 2.303 14.405 5.952 1.00 0.65 H new ATOM 0 HG3 ARG A 14 1.148 13.533 6.940 1.00 0.65 H new ATOM 0 HD2 ARG A 14 3.237 13.473 8.115 1.00 1.57 H new ATOM 0 HD3 ARG A 14 2.969 11.860 7.484 1.00 1.57 H new ATOM 0 HE ARG A 14 4.747 12.139 5.946 1.00 2.36 H new ATOM 0 HH11 ARG A 14 4.103 15.131 7.745 1.00 3.59 H new ATOM 0 HH12 ARG A 14 5.643 15.865 7.285 1.00 3.59 H new ATOM 0 HH21 ARG A 14 6.719 13.099 5.381 1.00 4.38 H new ATOM 0 HH22 ARG A 14 7.113 14.722 5.956 1.00 4.38 H new ATOM 246 N SER A 15 1.429 12.457 2.050 1.00 0.50 N ATOM 247 CA SER A 15 1.502 11.739 0.780 1.00 0.55 C ATOM 248 C SER A 15 2.545 10.622 0.838 1.00 0.51 C ATOM 249 O SER A 15 2.296 9.509 0.374 1.00 0.54 O ATOM 250 CB SER A 15 1.808 12.711 -0.361 1.00 0.66 C ATOM 251 OG SER A 15 3.045 12.421 -0.994 1.00 0.69 O ATOM 0 H SER A 15 2.096 13.224 2.138 1.00 0.50 H new ATOM 0 HA SER A 15 0.533 11.277 0.592 1.00 0.55 H new ATOM 0 HB2 SER A 15 1.006 12.668 -1.098 1.00 0.66 H new ATOM 0 HB3 SER A 15 1.830 13.729 0.027 1.00 0.66 H new ATOM 0 HG SER A 15 3.201 13.064 -1.717 1.00 0.69 H new ATOM 257 N ASP A 16 3.712 10.930 1.411 1.00 0.49 N ATOM 258 CA ASP A 16 4.795 9.954 1.530 1.00 0.53 C ATOM 259 C ASP A 16 4.445 8.857 2.535 1.00 0.48 C ATOM 260 O ASP A 16 4.703 7.678 2.286 1.00 0.52 O ATOM 261 CB ASP A 16 6.108 10.646 1.930 1.00 0.59 C ATOM 262 CG ASP A 16 6.081 11.236 3.332 1.00 0.55 C ATOM 263 OD1 ASP A 16 5.124 11.972 3.656 1.00 1.14 O ATOM 264 OD2 ASP A 16 7.026 10.967 4.103 1.00 1.27 O ATOM 0 H ASP A 16 3.929 11.848 1.799 1.00 0.49 H new ATOM 0 HA ASP A 16 4.929 9.488 0.554 1.00 0.53 H new ATOM 0 HB2 ASP A 16 6.924 9.926 1.863 1.00 0.59 H new ATOM 0 HB3 ASP A 16 6.324 11.440 1.215 1.00 0.59 H new ATOM 269 N HIS A 17 3.846 9.250 3.659 1.00 0.44 N ATOM 270 CA HIS A 17 3.452 8.295 4.692 1.00 0.44 C ATOM 271 C HIS A 17 2.322 7.403 4.192 1.00 0.38 C ATOM 272 O HIS A 17 2.323 6.195 4.435 1.00 0.42 O ATOM 273 CB HIS A 17 3.020 9.028 5.959 1.00 0.48 C ATOM 274 CG HIS A 17 4.165 9.498 6.797 1.00 0.58 C ATOM 275 ND1 HIS A 17 4.036 9.826 8.128 1.00 0.67 N ATOM 276 CD2 HIS A 17 5.465 9.710 6.482 1.00 0.64 C ATOM 277 CE1 HIS A 17 5.203 10.221 8.595 1.00 0.77 C ATOM 278 NE2 HIS A 17 6.089 10.159 7.618 1.00 0.76 N ATOM 0 H HIS A 17 3.624 10.221 3.876 1.00 0.44 H new ATOM 0 HA HIS A 17 4.313 7.669 4.926 1.00 0.44 H new ATOM 0 HB2 HIS A 17 2.407 9.886 5.682 1.00 0.48 H new ATOM 0 HB3 HIS A 17 2.391 8.367 6.555 1.00 0.48 H new ATOM 0 HD2 HIS A 17 5.924 9.555 5.517 1.00 0.64 H new ATOM 0 HE1 HIS A 17 5.402 10.542 9.607 1.00 0.77 H new ATOM 0 HE2 HIS A 17 7.076 10.405 7.695 1.00 0.76 H new ATOM 287 N LEU A 18 1.371 8.003 3.476 1.00 0.35 N ATOM 288 CA LEU A 18 0.248 7.260 2.921 1.00 0.35 C ATOM 289 C LEU A 18 0.747 6.185 1.968 1.00 0.37 C ATOM 290 O LEU A 18 0.309 5.036 2.031 1.00 0.39 O ATOM 291 CB LEU A 18 -0.690 8.200 2.177 1.00 0.44 C ATOM 292 CG LEU A 18 -2.020 7.587 1.751 1.00 0.59 C ATOM 293 CD1 LEU A 18 -3.073 8.666 1.626 1.00 1.44 C ATOM 294 CD2 LEU A 18 -1.874 6.830 0.444 1.00 0.85 C ATOM 0 H LEU A 18 1.359 9.002 3.269 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.292 6.789 3.742 1.00 0.35 H new ATOM 0 HB2 LEU A 18 -0.893 9.063 2.812 1.00 0.44 H new ATOM 0 HB3 LEU A 18 -0.178 8.571 1.289 1.00 0.44 H new ATOM 0 HG LEU A 18 -2.334 6.877 2.516 1.00 0.59 H new ATOM 0 HD11 LEU A 18 -4.019 8.218 1.321 1.00 1.44 H new ATOM 0 HD12 LEU A 18 -3.200 9.163 2.588 1.00 1.44 H new ATOM 0 HD13 LEU A 18 -2.760 9.395 0.879 1.00 1.44 H new ATOM 0 HD21 LEU A 18 -2.836 6.402 0.162 1.00 0.85 H new ATOM 0 HD22 LEU A 18 -1.537 7.513 -0.336 1.00 0.85 H new ATOM 0 HD23 LEU A 18 -1.143 6.030 0.566 1.00 0.85 H new ATOM 306 N THR A 19 1.675 6.568 1.090 1.00 0.42 N ATOM 307 CA THR A 19 2.239 5.634 0.131 1.00 0.50 C ATOM 308 C THR A 19 2.966 4.504 0.856 1.00 0.55 C ATOM 309 O THR A 19 2.963 3.362 0.392 1.00 0.62 O ATOM 310 CB THR A 19 3.190 6.351 -0.834 1.00 0.59 C ATOM 311 OG1 THR A 19 2.523 7.405 -1.508 1.00 0.59 O ATOM 312 CG2 THR A 19 3.781 5.438 -1.889 1.00 0.73 C ATOM 0 H THR A 19 2.047 7.516 1.028 1.00 0.42 H new ATOM 0 HA THR A 19 1.423 5.207 -0.452 1.00 0.50 H new ATOM 0 HB THR A 19 3.999 6.728 -0.208 1.00 0.59 H new ATOM 0 HG1 THR A 19 2.414 8.165 -0.899 1.00 0.59 H new ATOM 0 HG21 THR A 19 4.444 6.012 -2.537 1.00 0.73 H new ATOM 0 HG22 THR A 19 4.346 4.641 -1.405 1.00 0.73 H new ATOM 0 HG23 THR A 19 2.978 5.003 -2.485 1.00 0.73 H new ATOM 320 N LEU A 20 3.562 4.823 2.014 1.00 0.54 N ATOM 321 CA LEU A 20 4.263 3.823 2.816 1.00 0.63 C ATOM 322 C LEU A 20 3.303 2.697 3.198 1.00 0.62 C ATOM 323 O LEU A 20 3.691 1.531 3.268 1.00 0.71 O ATOM 324 CB LEU A 20 4.855 4.465 4.075 1.00 0.64 C ATOM 325 CG LEU A 20 5.916 3.626 4.794 1.00 0.72 C ATOM 326 CD1 LEU A 20 7.089 4.498 5.219 1.00 0.84 C ATOM 327 CD2 LEU A 20 5.312 2.919 5.999 1.00 0.87 C ATOM 0 H LEU A 20 3.570 5.763 2.411 1.00 0.54 H new ATOM 0 HA LEU A 20 5.079 3.408 2.225 1.00 0.63 H new ATOM 0 HB2 LEU A 20 5.296 5.424 3.802 1.00 0.64 H new ATOM 0 HB3 LEU A 20 4.044 4.674 4.773 1.00 0.64 H new ATOM 0 HG LEU A 20 6.284 2.870 4.101 1.00 0.72 H new ATOM 0 HD11 LEU A 20 7.833 3.885 5.728 1.00 0.84 H new ATOM 0 HD12 LEU A 20 7.539 4.957 4.339 1.00 0.84 H new ATOM 0 HD13 LEU A 20 6.737 5.277 5.895 1.00 0.84 H new ATOM 0 HD21 LEU A 20 6.081 2.328 6.497 1.00 0.87 H new ATOM 0 HD22 LEU A 20 4.916 3.659 6.694 1.00 0.87 H new ATOM 0 HD23 LEU A 20 4.506 2.263 5.670 1.00 0.87 H new ATOM 339 N HIS A 21 2.038 3.065 3.425 1.00 0.53 N ATOM 340 CA HIS A 21 0.997 2.113 3.777 1.00 0.53 C ATOM 341 C HIS A 21 0.709 1.166 2.624 1.00 0.54 C ATOM 342 O HIS A 21 0.604 -0.036 2.811 1.00 0.60 O ATOM 343 CB HIS A 21 -0.290 2.876 4.157 1.00 0.47 C ATOM 344 CG HIS A 21 -1.460 2.669 3.230 1.00 0.45 C ATOM 345 ND1 HIS A 21 -2.217 3.692 2.711 1.00 1.02 N ATOM 346 CD2 HIS A 21 -2.015 1.523 2.751 1.00 0.69 C ATOM 347 CE1 HIS A 21 -3.188 3.150 1.966 1.00 0.88 C ATOM 348 NE2 HIS A 21 -3.107 1.837 1.958 1.00 0.47 N ATOM 0 H HIS A 21 1.714 4.031 3.368 1.00 0.53 H new ATOM 0 HA HIS A 21 1.342 1.522 4.625 1.00 0.53 H new ATOM 0 HB2 HIS A 21 -0.587 2.576 5.162 1.00 0.47 H new ATOM 0 HB3 HIS A 21 -0.063 3.941 4.196 1.00 0.47 H new ATOM 0 HD1 HIS A 21 -2.066 4.689 2.866 1.00 1.02 H new ATOM 0 HD2 HIS A 21 -1.660 0.524 2.957 1.00 0.69 H new ATOM 0 HE1 HIS A 21 -3.941 3.717 1.439 1.00 0.88 H new ATOM 356 N ILE A 22 0.545 1.737 1.442 1.00 0.51 N ATOM 357 CA ILE A 22 0.215 0.962 0.247 1.00 0.54 C ATOM 358 C ILE A 22 1.306 -0.052 -0.130 1.00 0.63 C ATOM 359 O ILE A 22 1.117 -0.854 -1.046 1.00 0.70 O ATOM 360 CB ILE A 22 -0.107 1.884 -0.954 1.00 0.51 C ATOM 361 CG1 ILE A 22 -0.954 3.080 -0.503 1.00 0.56 C ATOM 362 CG2 ILE A 22 -0.854 1.114 -2.032 1.00 0.62 C ATOM 363 CD1 ILE A 22 -0.628 4.362 -1.221 1.00 0.51 C ATOM 0 H ILE A 22 0.635 2.740 1.279 1.00 0.51 H new ATOM 0 HA ILE A 22 -0.679 0.390 0.497 1.00 0.54 H new ATOM 0 HB ILE A 22 0.836 2.247 -1.362 1.00 0.51 H new ATOM 0 HG12 ILE A 22 -2.007 2.846 -0.658 1.00 0.56 H new ATOM 0 HG13 ILE A 22 -0.814 3.229 0.568 1.00 0.56 H new ATOM 0 HG21 ILE A 22 -1.072 1.778 -2.868 1.00 0.62 H new ATOM 0 HG22 ILE A 22 -0.239 0.284 -2.379 1.00 0.62 H new ATOM 0 HG23 ILE A 22 -1.787 0.728 -1.623 1.00 0.62 H new ATOM 0 HD11 ILE A 22 -1.268 5.161 -0.847 1.00 0.51 H new ATOM 0 HD12 ILE A 22 0.416 4.622 -1.046 1.00 0.51 H new ATOM 0 HD13 ILE A 22 -0.795 4.233 -2.290 1.00 0.51 H new ATOM 375 N LEU A 23 2.434 -0.043 0.590 1.00 0.65 N ATOM 376 CA LEU A 23 3.513 -0.992 0.327 1.00 0.75 C ATOM 377 C LEU A 23 3.064 -2.423 0.642 1.00 0.79 C ATOM 378 O LEU A 23 3.477 -3.365 -0.037 1.00 0.86 O ATOM 379 CB LEU A 23 4.758 -0.642 1.146 1.00 0.84 C ATOM 380 CG LEU A 23 5.853 0.103 0.378 1.00 0.96 C ATOM 381 CD1 LEU A 23 5.392 1.507 0.011 1.00 0.85 C ATOM 382 CD2 LEU A 23 7.135 0.159 1.196 1.00 1.27 C ATOM 0 H LEU A 23 2.619 0.608 1.353 1.00 0.65 H new ATOM 0 HA LEU A 23 3.764 -0.928 -0.732 1.00 0.75 H new ATOM 0 HB2 LEU A 23 4.454 -0.033 1.997 1.00 0.84 H new ATOM 0 HB3 LEU A 23 5.180 -1.563 1.548 1.00 0.84 H new ATOM 0 HG LEU A 23 6.056 -0.442 -0.544 1.00 0.96 H new ATOM 0 HD11 LEU A 23 6.185 2.019 -0.534 1.00 0.85 H new ATOM 0 HD12 LEU A 23 4.502 1.446 -0.615 1.00 0.85 H new ATOM 0 HD13 LEU A 23 5.159 2.062 0.919 1.00 0.85 H new ATOM 0 HD21 LEU A 23 7.902 0.692 0.634 1.00 1.27 H new ATOM 0 HD22 LEU A 23 6.945 0.679 2.135 1.00 1.27 H new ATOM 0 HD23 LEU A 23 7.477 -0.854 1.406 1.00 1.27 H new ATOM 394 N LEU A 24 2.215 -2.584 1.671 1.00 0.77 N ATOM 395 CA LEU A 24 1.722 -3.920 2.047 1.00 0.85 C ATOM 396 C LEU A 24 0.873 -4.543 0.936 1.00 0.79 C ATOM 397 O LEU A 24 0.861 -5.765 0.774 1.00 0.83 O ATOM 398 CB LEU A 24 0.916 -3.916 3.360 1.00 0.91 C ATOM 399 CG LEU A 24 0.250 -2.602 3.770 1.00 1.22 C ATOM 400 CD1 LEU A 24 -0.955 -2.296 2.886 1.00 1.74 C ATOM 401 CD2 LEU A 24 -0.160 -2.673 5.229 1.00 1.80 C ATOM 0 H LEU A 24 1.861 -1.821 2.248 1.00 0.77 H new ATOM 0 HA LEU A 24 2.616 -4.525 2.202 1.00 0.85 H new ATOM 0 HB2 LEU A 24 0.140 -4.677 3.282 1.00 0.91 H new ATOM 0 HB3 LEU A 24 1.583 -4.222 4.166 1.00 0.91 H new ATOM 0 HG LEU A 24 0.967 -1.792 3.639 1.00 1.22 H new ATOM 0 HD11 LEU A 24 -1.408 -1.356 3.201 1.00 1.74 H new ATOM 0 HD12 LEU A 24 -0.633 -2.214 1.848 1.00 1.74 H new ATOM 0 HD13 LEU A 24 -1.686 -3.099 2.977 1.00 1.74 H new ATOM 0 HD21 LEU A 24 -0.634 -1.736 5.520 1.00 1.80 H new ATOM 0 HD22 LEU A 24 -0.863 -3.494 5.370 1.00 1.80 H new ATOM 0 HD23 LEU A 24 0.722 -2.840 5.847 1.00 1.80 H new ATOM 413 N HIS A 25 0.164 -3.703 0.174 1.00 0.72 N ATOM 414 CA HIS A 25 -0.687 -4.183 -0.918 1.00 0.70 C ATOM 415 C HIS A 25 0.121 -4.995 -1.930 1.00 0.73 C ATOM 416 O HIS A 25 -0.245 -6.124 -2.263 1.00 0.75 O ATOM 417 CB HIS A 25 -1.373 -3.008 -1.623 1.00 0.69 C ATOM 418 CG HIS A 25 -2.524 -2.439 -0.853 1.00 0.68 C ATOM 419 ND1 HIS A 25 -3.649 -3.154 -0.510 1.00 0.82 N ATOM 420 CD2 HIS A 25 -2.708 -1.190 -0.353 1.00 0.62 C ATOM 421 CE1 HIS A 25 -4.463 -2.337 0.172 1.00 0.84 C ATOM 422 NE2 HIS A 25 -3.936 -1.135 0.295 1.00 0.72 N ATOM 0 H HIS A 25 0.163 -2.690 0.294 1.00 0.72 H new ATOM 0 HA HIS A 25 -1.449 -4.831 -0.484 1.00 0.70 H new ATOM 0 HB2 HIS A 25 -0.639 -2.221 -1.798 1.00 0.69 H new ATOM 0 HB3 HIS A 25 -1.727 -3.337 -2.600 1.00 0.69 H new ATOM 0 HD2 HIS A 25 -2.011 -0.370 -0.444 1.00 0.62 H new ATOM 0 HE1 HIS A 25 -5.425 -2.626 0.569 1.00 0.84 H new ATOM 0 HE2 HIS A 25 -4.346 -0.330 0.769 1.00 0.72 H new ATOM 430 N GLU A 26 1.223 -4.415 -2.409 1.00 0.80 N ATOM 431 CA GLU A 26 2.087 -5.088 -3.378 1.00 0.89 C ATOM 432 C GLU A 26 2.796 -6.281 -2.738 1.00 0.78 C ATOM 433 O GLU A 26 2.857 -7.363 -3.325 1.00 0.90 O ATOM 434 CB GLU A 26 3.119 -4.107 -3.947 1.00 1.15 C ATOM 435 CG GLU A 26 3.521 -4.405 -5.385 1.00 1.74 C ATOM 436 CD GLU A 26 4.231 -5.739 -5.535 1.00 2.61 C ATOM 437 OE1 GLU A 26 5.371 -5.864 -5.040 1.00 3.48 O ATOM 438 OE2 GLU A 26 3.646 -6.658 -6.146 1.00 2.91 O ATOM 0 H GLU A 26 1.537 -3.482 -2.142 1.00 0.80 H new ATOM 0 HA GLU A 26 1.461 -5.454 -4.192 1.00 0.89 H new ATOM 0 HB2 GLU A 26 2.714 -3.097 -3.895 1.00 1.15 H new ATOM 0 HB3 GLU A 26 4.010 -4.126 -3.319 1.00 1.15 H new ATOM 0 HG2 GLU A 26 2.631 -4.400 -6.014 1.00 1.74 H new ATOM 0 HG3 GLU A 26 4.172 -3.610 -5.747 1.00 1.74 H new ATOM 445 N ASN A 27 3.326 -6.077 -1.531 1.00 0.80 N ATOM 446 CA ASN A 27 4.026 -7.135 -0.808 1.00 0.85 C ATOM 447 C ASN A 27 3.035 -8.035 -0.066 1.00 0.76 C ATOM 448 O ASN A 27 2.903 -7.961 1.158 1.00 1.61 O ATOM 449 CB ASN A 27 5.034 -6.527 0.175 1.00 1.35 C ATOM 450 CG ASN A 27 6.118 -7.509 0.578 1.00 1.93 C ATOM 451 OD1 ASN A 27 5.990 -8.218 1.575 1.00 2.60 O ATOM 452 ND2 ASN A 27 7.196 -7.557 -0.200 1.00 2.43 N ATOM 0 H ASN A 27 3.283 -5.187 -1.035 1.00 0.80 H new ATOM 0 HA ASN A 27 4.565 -7.747 -1.532 1.00 0.85 H new ATOM 0 HB2 ASN A 27 5.494 -5.649 -0.278 1.00 1.35 H new ATOM 0 HB3 ASN A 27 4.507 -6.187 1.066 1.00 1.35 H new ATOM 0 HD21 ASN A 27 7.957 -8.200 0.021 1.00 2.43 H new ATOM 0 HD22 ASN A 27 7.262 -6.951 -1.018 1.00 2.43 H new ATOM 459 N LYS A 28 2.338 -8.884 -0.823 1.00 0.98 N ATOM 460 CA LYS A 28 1.355 -9.801 -0.249 1.00 1.34 C ATOM 461 C LYS A 28 1.123 -10.999 -1.172 1.00 2.12 C ATOM 462 O LYS A 28 0.101 -11.084 -1.857 1.00 2.87 O ATOM 463 CB LYS A 28 0.034 -9.066 0.015 1.00 1.96 C ATOM 464 CG LYS A 28 -0.929 -9.836 0.906 1.00 2.53 C ATOM 465 CD LYS A 28 -0.413 -9.938 2.335 1.00 3.45 C ATOM 466 CE LYS A 28 -0.355 -11.383 2.810 1.00 4.19 C ATOM 467 NZ LYS A 28 0.827 -12.105 2.262 1.00 4.53 N ATOM 0 H LYS A 28 2.437 -8.955 -1.836 1.00 0.98 H new ATOM 0 HA LYS A 28 1.746 -10.173 0.698 1.00 1.34 H new ATOM 0 HB2 LYS A 28 0.251 -8.103 0.477 1.00 1.96 H new ATOM 0 HB3 LYS A 28 -0.453 -8.860 -0.938 1.00 1.96 H new ATOM 0 HG2 LYS A 28 -1.901 -9.342 0.904 1.00 2.53 H new ATOM 0 HG3 LYS A 28 -1.079 -10.837 0.501 1.00 2.53 H new ATOM 0 HD2 LYS A 28 0.581 -9.495 2.396 1.00 3.45 H new ATOM 0 HD3 LYS A 28 -1.060 -9.363 2.998 1.00 3.45 H new ATOM 0 HE2 LYS A 28 -0.320 -11.405 3.899 1.00 4.19 H new ATOM 0 HE3 LYS A 28 -1.266 -11.900 2.510 1.00 4.19 H new ATOM 0 HZ1 LYS A 28 0.865 -13.064 2.664 1.00 4.53 H new ATOM 0 HZ2 LYS A 28 0.747 -12.166 1.227 1.00 4.53 H new ATOM 0 HZ3 LYS A 28 1.695 -11.590 2.512 1.00 4.53 H new ATOM 481 N LYS A 29 2.084 -11.922 -1.185 1.00 2.71 N ATOM 482 CA LYS A 29 1.994 -13.120 -2.022 1.00 3.85 C ATOM 483 C LYS A 29 2.975 -14.196 -1.555 1.00 4.78 C ATOM 484 O LYS A 29 2.546 -15.361 -1.411 1.00 5.38 O ATOM 485 CB LYS A 29 2.255 -12.773 -3.494 1.00 4.19 C ATOM 486 CG LYS A 29 3.467 -11.878 -3.717 1.00 4.80 C ATOM 487 CD LYS A 29 3.060 -10.440 -4.000 1.00 5.50 C ATOM 488 CE LYS A 29 2.693 -10.238 -5.463 1.00 6.30 C ATOM 489 NZ LYS A 29 1.717 -9.126 -5.644 1.00 7.15 N ATOM 0 H LYS A 29 2.935 -11.864 -0.625 1.00 2.71 H new ATOM 0 HA LYS A 29 0.982 -13.515 -1.927 1.00 3.85 H new ATOM 0 HB2 LYS A 29 2.391 -13.697 -4.055 1.00 4.19 H new ATOM 0 HB3 LYS A 29 1.373 -12.280 -3.902 1.00 4.19 H new ATOM 0 HG2 LYS A 29 4.109 -11.908 -2.836 1.00 4.80 H new ATOM 0 HG3 LYS A 29 4.054 -12.261 -4.552 1.00 4.80 H new ATOM 0 HD2 LYS A 29 2.211 -10.171 -3.371 1.00 5.50 H new ATOM 0 HD3 LYS A 29 3.878 -9.771 -3.734 1.00 5.50 H new ATOM 0 HE2 LYS A 29 3.595 -10.026 -6.037 1.00 6.30 H new ATOM 0 HE3 LYS A 29 2.270 -11.160 -5.862 1.00 6.30 H new ATOM 0 HZ1 LYS A 29 1.794 -8.750 -6.611 1.00 7.15 H new ATOM 0 HZ2 LYS A 29 0.752 -9.482 -5.487 1.00 7.15 H new ATOM 0 HZ3 LYS A 29 1.922 -8.369 -4.961 1.00 7.15 H new TER 503 LYS A 29