USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=7 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 141:sc= -4.17! USER MOD Set 1.2: A 8 CYS SG : rot -111:sc= -3.89! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -11.2! C(o=-21!,f=-24!) USER MOD Set 1.4: A 25 HIS : no HE2:sc= -1.65! X(o=-21!,f=-21) USER MOD Single : A 1 TYR N :NH3+ 180:sc= -0.606 (180deg=-0.606) 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= -0.0468 X(o=-0.047,f=-0.087) USER MOD Single : A 19 THR OG1 : rot 74:sc= 1.13 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -6.978 13.932 6.068 1.00 2.09 N ATOM 2 CA TYR A 1 -7.383 12.811 5.173 1.00 1.48 C ATOM 3 C TYR A 1 -7.757 13.326 3.783 1.00 1.12 C ATOM 4 O TYR A 1 -8.932 13.339 3.406 1.00 1.44 O ATOM 5 CB TYR A 1 -8.569 12.075 5.810 1.00 1.73 C ATOM 6 CG TYR A 1 -8.245 11.405 7.131 1.00 2.39 C ATOM 7 CD1 TYR A 1 -6.997 10.839 7.363 1.00 3.44 C ATOM 8 CD2 TYR A 1 -9.193 11.338 8.145 1.00 2.60 C ATOM 9 CE1 TYR A 1 -6.703 10.226 8.566 1.00 4.29 C ATOM 10 CE2 TYR A 1 -8.906 10.728 9.350 1.00 3.57 C ATOM 11 CZ TYR A 1 -7.661 10.174 9.557 1.00 4.29 C ATOM 12 OH TYR A 1 -7.373 9.565 10.756 1.00 5.32 O ATOM 0 H1 TYR A 1 -6.729 13.556 7.005 1.00 2.09 H new ATOM 0 H2 TYR A 1 -6.155 14.421 5.662 1.00 2.09 H new ATOM 0 H3 TYR A 1 -7.767 14.603 6.163 1.00 2.09 H new ATOM 0 HA TYR A 1 -6.544 12.126 5.053 1.00 1.48 H new ATOM 0 HB2 TYR A 1 -9.382 12.784 5.964 1.00 1.73 H new ATOM 0 HB3 TYR A 1 -8.932 11.321 5.112 1.00 1.73 H new ATOM 0 HD1 TYR A 1 -6.244 10.879 6.590 1.00 3.44 H new ATOM 0 HD2 TYR A 1 -10.170 11.770 7.988 1.00 2.60 H new ATOM 0 HE1 TYR A 1 -5.729 9.790 8.729 1.00 4.29 H new ATOM 0 HE2 TYR A 1 -9.654 10.685 10.128 1.00 3.57 H new ATOM 0 HH TYR A 1 -8.155 9.616 11.345 1.00 5.32 H new ATOM 22 N LYS A 2 -6.747 13.757 3.028 1.00 0.88 N ATOM 23 CA LYS A 2 -6.958 14.281 1.679 1.00 0.93 C ATOM 24 C LYS A 2 -6.756 13.198 0.620 1.00 0.72 C ATOM 25 O LYS A 2 -7.467 13.168 -0.388 1.00 0.91 O ATOM 26 CB LYS A 2 -6.006 15.451 1.410 1.00 1.41 C ATOM 27 CG LYS A 2 -6.426 16.746 2.089 1.00 2.00 C ATOM 28 CD LYS A 2 -6.885 17.785 1.078 1.00 2.61 C ATOM 29 CE LYS A 2 -6.250 19.143 1.341 1.00 3.34 C ATOM 30 NZ LYS A 2 -4.855 19.219 0.822 1.00 4.02 N ATOM 0 H LYS A 2 -5.772 13.753 3.329 1.00 0.88 H new ATOM 0 HA LYS A 2 -7.989 14.629 1.617 1.00 0.93 H new ATOM 0 HB2 LYS A 2 -5.006 15.180 1.749 1.00 1.41 H new ATOM 0 HB3 LYS A 2 -5.944 15.618 0.335 1.00 1.41 H new ATOM 0 HG2 LYS A 2 -7.232 16.543 2.794 1.00 2.00 H new ATOM 0 HG3 LYS A 2 -5.590 17.143 2.666 1.00 2.00 H new ATOM 0 HD2 LYS A 2 -6.629 17.452 0.072 1.00 2.61 H new ATOM 0 HD3 LYS A 2 -7.970 17.877 1.117 1.00 2.61 H new ATOM 0 HE2 LYS A 2 -6.853 19.921 0.874 1.00 3.34 H new ATOM 0 HE3 LYS A 2 -6.249 19.341 2.413 1.00 3.34 H new ATOM 0 HZ1 LYS A 2 -4.461 20.160 1.022 1.00 4.02 H new ATOM 0 HZ2 LYS A 2 -4.272 18.494 1.286 1.00 4.02 H new ATOM 0 HZ3 LYS A 2 -4.857 19.056 -0.205 1.00 4.02 H new ATOM 44 N PHE A 3 -5.777 12.318 0.844 1.00 0.49 N ATOM 45 CA PHE A 3 -5.475 11.246 -0.096 1.00 0.44 C ATOM 46 C PHE A 3 -6.280 9.983 0.211 1.00 0.52 C ATOM 47 O PHE A 3 -6.905 9.868 1.267 1.00 1.33 O ATOM 48 CB PHE A 3 -3.982 10.927 -0.054 1.00 0.43 C ATOM 49 CG PHE A 3 -3.160 11.732 -1.021 1.00 0.71 C ATOM 50 CD1 PHE A 3 -2.904 13.074 -0.785 1.00 1.37 C ATOM 51 CD2 PHE A 3 -2.642 11.146 -2.165 1.00 1.53 C ATOM 52 CE1 PHE A 3 -2.148 13.816 -1.670 1.00 1.56 C ATOM 53 CE2 PHE A 3 -1.884 11.885 -3.055 1.00 1.73 C ATOM 54 CZ PHE A 3 -1.637 13.221 -2.807 1.00 1.31 C ATOM 0 H PHE A 3 -5.181 12.331 1.672 1.00 0.49 H new ATOM 0 HA PHE A 3 -5.753 11.588 -1.093 1.00 0.44 H new ATOM 0 HB2 PHE A 3 -3.611 11.102 0.956 1.00 0.43 H new ATOM 0 HB3 PHE A 3 -3.841 9.867 -0.267 1.00 0.43 H new ATOM 0 HD1 PHE A 3 -3.301 13.545 0.102 1.00 1.37 H new ATOM 0 HD2 PHE A 3 -2.832 10.102 -2.364 1.00 1.53 H new ATOM 0 HE1 PHE A 3 -1.956 14.861 -1.474 1.00 1.56 H new ATOM 0 HE2 PHE A 3 -1.485 11.418 -3.943 1.00 1.73 H new ATOM 0 HZ PHE A 3 -1.045 13.800 -3.501 1.00 1.31 H new ATOM 64 N ALA A 4 -6.252 9.034 -0.728 1.00 0.50 N ATOM 65 CA ALA A 4 -6.968 7.770 -0.577 1.00 0.42 C ATOM 66 C ALA A 4 -6.321 6.667 -1.414 1.00 0.41 C ATOM 67 O ALA A 4 -5.769 6.930 -2.485 1.00 0.55 O ATOM 68 CB ALA A 4 -8.430 7.939 -0.962 1.00 0.49 C ATOM 0 H ALA A 4 -5.738 9.120 -1.605 1.00 0.50 H new ATOM 0 HA ALA A 4 -6.913 7.475 0.471 1.00 0.42 H new ATOM 0 HB1 ALA A 4 -8.950 6.988 -0.844 1.00 0.49 H new ATOM 0 HB2 ALA A 4 -8.892 8.687 -0.318 1.00 0.49 H new ATOM 0 HB3 ALA A 4 -8.498 8.263 -2.001 1.00 0.49 H new ATOM 74 N CYS A 5 -6.390 5.431 -0.918 1.00 0.36 N ATOM 75 CA CYS A 5 -5.809 4.286 -1.619 1.00 0.37 C ATOM 76 C CYS A 5 -6.735 3.786 -2.727 1.00 0.45 C ATOM 77 O CYS A 5 -7.952 3.717 -2.546 1.00 0.50 O ATOM 78 CB CYS A 5 -5.525 3.146 -0.636 1.00 0.38 C ATOM 79 SG CYS A 5 -4.329 1.931 -1.237 1.00 0.40 S ATOM 0 H CYS A 5 -6.842 5.198 -0.034 1.00 0.36 H new ATOM 0 HA CYS A 5 -4.874 4.616 -2.072 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -5.157 3.570 0.298 1.00 0.38 H new ATOM 0 HB3 CYS A 5 -6.461 2.636 -0.408 1.00 0.38 H new ATOM 0 HG CYS A 5 -3.560 1.558 -0.258 1.00 0.40 H new ATOM 85 N PRO A 6 -6.166 3.418 -3.891 1.00 0.49 N ATOM 86 CA PRO A 6 -6.946 2.908 -5.026 1.00 0.59 C ATOM 87 C PRO A 6 -7.451 1.479 -4.798 1.00 0.60 C ATOM 88 O PRO A 6 -8.362 1.021 -5.490 1.00 0.67 O ATOM 89 CB PRO A 6 -5.944 2.943 -6.182 1.00 0.63 C ATOM 90 CG PRO A 6 -4.613 2.791 -5.534 1.00 0.56 C ATOM 91 CD PRO A 6 -4.720 3.461 -4.190 1.00 0.48 C ATOM 0 HA PRO A 6 -7.845 3.498 -5.201 1.00 0.59 H new ATOM 0 HB2 PRO A 6 -6.132 2.139 -6.893 1.00 0.63 H new ATOM 0 HB3 PRO A 6 -6.010 3.880 -6.735 1.00 0.63 H new ATOM 0 HG2 PRO A 6 -4.352 1.739 -5.424 1.00 0.56 H new ATOM 0 HG3 PRO A 6 -3.831 3.252 -6.138 1.00 0.56 H new ATOM 0 HD2 PRO A 6 -4.139 2.935 -3.433 1.00 0.48 H new ATOM 0 HD3 PRO A 6 -4.348 4.485 -4.222 1.00 0.48 H new ATOM 99 N GLU A 7 -6.851 0.778 -3.830 1.00 0.56 N ATOM 100 CA GLU A 7 -7.231 -0.592 -3.515 1.00 0.62 C ATOM 101 C GLU A 7 -8.112 -0.654 -2.267 1.00 0.64 C ATOM 102 O GLU A 7 -9.146 -1.323 -2.264 1.00 0.74 O ATOM 103 CB GLU A 7 -5.974 -1.437 -3.307 1.00 0.64 C ATOM 104 CG GLU A 7 -5.428 -2.048 -4.588 1.00 1.05 C ATOM 105 CD GLU A 7 -4.673 -1.041 -5.437 1.00 1.65 C ATOM 106 OE1 GLU A 7 -3.511 -0.730 -5.096 1.00 1.92 O ATOM 107 OE2 GLU A 7 -5.243 -0.563 -6.440 1.00 2.44 O ATOM 0 H GLU A 7 -6.096 1.145 -3.251 1.00 0.56 H new ATOM 0 HA GLU A 7 -7.807 -0.987 -4.352 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -5.201 -0.817 -2.853 1.00 0.64 H new ATOM 0 HB3 GLU A 7 -6.197 -2.236 -2.600 1.00 0.64 H new ATOM 0 HG2 GLU A 7 -4.765 -2.877 -4.338 1.00 1.05 H new ATOM 0 HG3 GLU A 7 -6.252 -2.463 -5.169 1.00 1.05 H new ATOM 114 N CYS A 8 -7.691 0.042 -1.207 1.00 0.56 N ATOM 115 CA CYS A 8 -8.438 0.058 0.050 1.00 0.60 C ATOM 116 C CYS A 8 -8.995 1.451 0.348 1.00 0.55 C ATOM 117 O CYS A 8 -8.654 2.426 -0.321 1.00 0.52 O ATOM 118 CB CYS A 8 -7.541 -0.408 1.198 1.00 0.62 C ATOM 119 SG CYS A 8 -6.203 0.736 1.600 1.00 0.51 S ATOM 0 H CYS A 8 -6.838 0.601 -1.196 1.00 0.56 H new ATOM 0 HA CYS A 8 -9.281 -0.626 -0.049 1.00 0.60 H new ATOM 0 HB2 CYS A 8 -8.155 -0.559 2.086 1.00 0.62 H new ATOM 0 HB3 CYS A 8 -7.112 -1.376 0.939 1.00 0.62 H new ATOM 0 HG CYS A 8 -5.064 0.205 1.268 1.00 0.51 H new ATOM 125 N PRO A 9 -9.879 1.554 1.356 1.00 0.60 N ATOM 126 CA PRO A 9 -10.507 2.815 1.744 1.00 0.60 C ATOM 127 C PRO A 9 -9.731 3.588 2.820 1.00 0.53 C ATOM 128 O PRO A 9 -10.334 4.179 3.718 1.00 0.61 O ATOM 129 CB PRO A 9 -11.854 2.337 2.284 1.00 0.71 C ATOM 130 CG PRO A 9 -11.570 1.002 2.897 1.00 0.74 C ATOM 131 CD PRO A 9 -10.357 0.437 2.190 1.00 0.69 C ATOM 0 HA PRO A 9 -10.563 3.521 0.916 1.00 0.60 H new ATOM 0 HB2 PRO A 9 -12.254 3.033 3.021 1.00 0.71 H new ATOM 0 HB3 PRO A 9 -12.593 2.257 1.487 1.00 0.71 H new ATOM 0 HG2 PRO A 9 -11.381 1.101 3.966 1.00 0.74 H new ATOM 0 HG3 PRO A 9 -12.426 0.337 2.785 1.00 0.74 H new ATOM 0 HD2 PRO A 9 -9.595 0.114 2.900 1.00 0.69 H new ATOM 0 HD3 PRO A 9 -10.616 -0.431 1.584 1.00 0.69 H new ATOM 139 N LYS A 10 -8.397 3.598 2.725 1.00 0.45 N ATOM 140 CA LYS A 10 -7.574 4.317 3.696 1.00 0.40 C ATOM 141 C LYS A 10 -7.440 5.788 3.305 1.00 0.36 C ATOM 142 O LYS A 10 -7.600 6.151 2.139 1.00 0.45 O ATOM 143 CB LYS A 10 -6.184 3.677 3.830 1.00 0.42 C ATOM 144 CG LYS A 10 -6.219 2.215 4.245 1.00 0.59 C ATOM 145 CD LYS A 10 -6.314 2.065 5.756 1.00 0.95 C ATOM 146 CE LYS A 10 -6.716 0.651 6.151 1.00 1.27 C ATOM 147 NZ LYS A 10 -7.234 0.588 7.546 1.00 2.02 N ATOM 0 H LYS A 10 -7.871 3.121 1.993 1.00 0.45 H new ATOM 0 HA LYS A 10 -8.073 4.254 4.663 1.00 0.40 H new ATOM 0 HB2 LYS A 10 -5.662 3.762 2.877 1.00 0.42 H new ATOM 0 HB3 LYS A 10 -5.605 4.239 4.562 1.00 0.42 H new ATOM 0 HG2 LYS A 10 -7.071 1.723 3.775 1.00 0.59 H new ATOM 0 HG3 LYS A 10 -5.322 1.712 3.884 1.00 0.59 H new ATOM 0 HD2 LYS A 10 -5.353 2.311 6.208 1.00 0.95 H new ATOM 0 HD3 LYS A 10 -7.042 2.775 6.148 1.00 0.95 H new ATOM 0 HE2 LYS A 10 -7.479 0.286 5.464 1.00 1.27 H new ATOM 0 HE3 LYS A 10 -5.856 -0.011 6.053 1.00 1.27 H new ATOM 0 HZ1 LYS A 10 -7.496 -0.392 7.775 1.00 2.02 H new ATOM 0 HZ2 LYS A 10 -6.497 0.912 8.205 1.00 2.02 H new ATOM 0 HZ3 LYS A 10 -8.070 1.200 7.634 1.00 2.02 H new ATOM 161 N ARG A 11 -7.148 6.627 4.296 1.00 0.35 N ATOM 162 CA ARG A 11 -6.992 8.067 4.079 1.00 0.36 C ATOM 163 C ARG A 11 -5.904 8.627 4.990 1.00 0.40 C ATOM 164 O ARG A 11 -5.861 8.313 6.181 1.00 0.48 O ATOM 165 CB ARG A 11 -8.317 8.796 4.327 1.00 0.44 C ATOM 166 CG ARG A 11 -8.999 8.409 5.632 1.00 0.53 C ATOM 167 CD ARG A 11 -10.429 8.925 5.692 1.00 1.11 C ATOM 168 NE ARG A 11 -11.385 7.957 5.151 1.00 1.71 N ATOM 169 CZ ARG A 11 -11.836 7.964 3.892 1.00 2.28 C ATOM 170 NH1 ARG A 11 -11.433 8.894 3.028 1.00 2.70 N ATOM 171 NH2 ARG A 11 -12.697 7.033 3.495 1.00 2.89 N ATOM 0 H ARG A 11 -7.014 6.334 5.264 1.00 0.35 H new ATOM 0 HA ARG A 11 -6.697 8.228 3.042 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -8.134 9.871 4.329 1.00 0.44 H new ATOM 0 HB3 ARG A 11 -8.995 8.589 3.499 1.00 0.44 H new ATOM 0 HG2 ARG A 11 -8.999 7.324 5.735 1.00 0.53 H new ATOM 0 HG3 ARG A 11 -8.432 8.809 6.472 1.00 0.53 H new ATOM 0 HD2 ARG A 11 -10.689 9.152 6.726 1.00 1.11 H new ATOM 0 HD3 ARG A 11 -10.502 9.858 5.132 1.00 1.11 H new ATOM 0 HE ARG A 11 -11.730 7.229 5.776 1.00 1.71 H new ATOM 0 HH11 ARG A 11 -10.772 9.613 3.324 1.00 2.70 H new ATOM 0 HH12 ARG A 11 -11.785 8.888 2.071 1.00 2.70 H new ATOM 0 HH21 ARG A 11 -13.011 6.317 4.150 1.00 2.89 H new ATOM 0 HH22 ARG A 11 -13.044 7.035 2.536 1.00 2.89 H new ATOM 185 N PHE A 12 -5.010 9.437 4.419 1.00 0.44 N ATOM 186 CA PHE A 12 -3.905 10.011 5.186 1.00 0.53 C ATOM 187 C PHE A 12 -3.698 11.486 4.851 1.00 0.62 C ATOM 188 O PHE A 12 -4.021 11.936 3.750 1.00 0.66 O ATOM 189 CB PHE A 12 -2.612 9.236 4.916 1.00 0.56 C ATOM 190 CG PHE A 12 -2.751 7.737 5.013 1.00 0.51 C ATOM 191 CD1 PHE A 12 -3.635 7.057 4.192 1.00 1.24 C ATOM 192 CD2 PHE A 12 -1.991 7.008 5.915 1.00 1.29 C ATOM 193 CE1 PHE A 12 -3.761 5.692 4.261 1.00 1.25 C ATOM 194 CE2 PHE A 12 -2.117 5.632 5.991 1.00 1.27 C ATOM 195 CZ PHE A 12 -3.004 4.975 5.159 1.00 0.47 C ATOM 0 H PHE A 12 -5.030 9.708 3.436 1.00 0.44 H new ATOM 0 HA PHE A 12 -4.162 9.933 6.242 1.00 0.53 H new ATOM 0 HB2 PHE A 12 -2.251 9.491 3.920 1.00 0.56 H new ATOM 0 HB3 PHE A 12 -1.851 9.565 5.624 1.00 0.56 H new ATOM 0 HD1 PHE A 12 -4.236 7.610 3.485 1.00 1.24 H new ATOM 0 HD2 PHE A 12 -1.295 7.518 6.564 1.00 1.29 H new ATOM 0 HE1 PHE A 12 -4.455 5.180 3.610 1.00 1.25 H new ATOM 0 HE2 PHE A 12 -1.523 5.073 6.699 1.00 1.27 H new ATOM 0 HZ PHE A 12 -3.103 3.901 5.214 1.00 0.47 H new ATOM 205 N MET A 13 -3.146 12.228 5.811 1.00 0.69 N ATOM 206 CA MET A 13 -2.875 13.652 5.629 1.00 0.79 C ATOM 207 C MET A 13 -1.587 13.867 4.828 1.00 0.70 C ATOM 208 O MET A 13 -1.430 14.891 4.161 1.00 0.76 O ATOM 209 CB MET A 13 -2.768 14.355 6.987 1.00 0.91 C ATOM 210 CG MET A 13 -4.054 14.320 7.796 1.00 1.48 C ATOM 211 SD MET A 13 -3.977 15.357 9.268 1.00 1.96 S ATOM 212 CE MET A 13 -5.320 16.500 8.948 1.00 3.12 C ATOM 0 H MET A 13 -2.877 11.864 6.725 1.00 0.69 H new ATOM 0 HA MET A 13 -3.706 14.083 5.070 1.00 0.79 H new ATOM 0 HB2 MET A 13 -1.972 13.888 7.566 1.00 0.91 H new ATOM 0 HB3 MET A 13 -2.478 15.393 6.827 1.00 0.91 H new ATOM 0 HG2 MET A 13 -4.883 14.648 7.168 1.00 1.48 H new ATOM 0 HG3 MET A 13 -4.265 13.292 8.091 1.00 1.48 H new ATOM 0 HE1 MET A 13 -5.400 17.208 9.773 1.00 3.12 H new ATOM 0 HE2 MET A 13 -5.124 17.042 8.023 1.00 3.12 H new ATOM 0 HE3 MET A 13 -6.254 15.946 8.853 1.00 3.12 H new ATOM 222 N ARG A 14 -0.671 12.895 4.899 1.00 0.58 N ATOM 223 CA ARG A 14 0.600 12.975 4.182 1.00 0.52 C ATOM 224 C ARG A 14 0.552 12.156 2.894 1.00 0.48 C ATOM 225 O ARG A 14 -0.274 11.253 2.751 1.00 0.48 O ATOM 226 CB ARG A 14 1.743 12.472 5.070 1.00 0.51 C ATOM 227 CG ARG A 14 2.004 13.345 6.290 1.00 0.65 C ATOM 228 CD ARG A 14 1.088 12.982 7.452 1.00 1.57 C ATOM 229 NE ARG A 14 1.123 11.550 7.755 1.00 2.36 N ATOM 230 CZ ARG A 14 0.142 10.892 8.381 1.00 3.31 C ATOM 231 NH1 ARG A 14 -0.951 11.531 8.788 1.00 3.59 N ATOM 232 NH2 ARG A 14 0.259 9.587 8.602 1.00 4.38 N ATOM 0 H ARG A 14 -0.789 12.043 5.448 1.00 0.58 H new ATOM 0 HA ARG A 14 0.776 14.019 3.924 1.00 0.52 H new ATOM 0 HB2 ARG A 14 1.514 11.459 5.402 1.00 0.51 H new ATOM 0 HB3 ARG A 14 2.654 12.414 4.475 1.00 0.51 H new ATOM 0 HG2 ARG A 14 3.044 13.236 6.599 1.00 0.65 H new ATOM 0 HG3 ARG A 14 1.858 14.392 6.025 1.00 0.65 H new ATOM 0 HD2 ARG A 14 1.384 13.546 8.336 1.00 1.57 H new ATOM 0 HD3 ARG A 14 0.066 13.277 7.213 1.00 1.57 H new ATOM 0 HE ARG A 14 1.948 11.021 7.471 1.00 2.36 H new ATOM 0 HH11 ARG A 14 -1.047 12.533 8.623 1.00 3.59 H new ATOM 0 HH12 ARG A 14 -1.693 11.019 9.265 1.00 3.59 H new ATOM 0 HH21 ARG A 14 1.095 9.091 8.294 1.00 4.38 H new ATOM 0 HH22 ARG A 14 -0.487 9.082 9.079 1.00 4.38 H new ATOM 246 N SER A 15 1.448 12.477 1.961 1.00 0.50 N ATOM 247 CA SER A 15 1.516 11.771 0.685 1.00 0.55 C ATOM 248 C SER A 15 2.544 10.638 0.741 1.00 0.51 C ATOM 249 O SER A 15 2.274 9.526 0.285 1.00 0.54 O ATOM 250 CB SER A 15 1.840 12.748 -0.444 1.00 0.66 C ATOM 251 OG SER A 15 2.779 12.209 -1.362 1.00 0.69 O ATOM 0 H SER A 15 2.137 13.222 2.066 1.00 0.50 H new ATOM 0 HA SER A 15 0.542 11.325 0.485 1.00 0.55 H new ATOM 0 HB2 SER A 15 0.923 13.007 -0.974 1.00 0.66 H new ATOM 0 HB3 SER A 15 2.236 13.672 -0.021 1.00 0.66 H new ATOM 0 HG SER A 15 2.958 12.864 -2.069 1.00 0.69 H new ATOM 257 N ASP A 16 3.720 10.931 1.306 1.00 0.49 N ATOM 258 CA ASP A 16 4.787 9.938 1.424 1.00 0.53 C ATOM 259 C ASP A 16 4.417 8.848 2.428 1.00 0.48 C ATOM 260 O ASP A 16 4.516 7.658 2.123 1.00 0.52 O ATOM 261 CB ASP A 16 6.099 10.606 1.840 1.00 0.59 C ATOM 262 CG ASP A 16 7.299 10.015 1.126 1.00 0.55 C ATOM 263 OD1 ASP A 16 7.817 8.977 1.593 1.00 1.27 O ATOM 264 OD2 ASP A 16 7.721 10.586 0.098 1.00 1.14 O ATOM 0 H ASP A 16 3.955 11.847 1.688 1.00 0.49 H new ATOM 0 HA ASP A 16 4.919 9.475 0.446 1.00 0.53 H new ATOM 0 HB2 ASP A 16 6.043 11.674 1.628 1.00 0.59 H new ATOM 0 HB3 ASP A 16 6.232 10.501 2.917 1.00 0.59 H new ATOM 269 N HIS A 17 3.985 9.260 3.625 1.00 0.44 N ATOM 270 CA HIS A 17 3.593 8.312 4.668 1.00 0.44 C ATOM 271 C HIS A 17 2.448 7.427 4.187 1.00 0.38 C ATOM 272 O HIS A 17 2.453 6.217 4.413 1.00 0.42 O ATOM 273 CB HIS A 17 3.176 9.049 5.942 1.00 0.48 C ATOM 274 CG HIS A 17 4.318 9.410 6.838 1.00 0.58 C ATOM 275 ND1 HIS A 17 4.147 9.804 8.147 1.00 0.67 N ATOM 276 CD2 HIS A 17 5.653 9.448 6.607 1.00 0.64 C ATOM 277 CE1 HIS A 17 5.323 10.070 8.682 1.00 0.77 C ATOM 278 NE2 HIS A 17 6.254 9.861 7.770 1.00 0.76 N ATOM 0 H HIS A 17 3.899 10.240 3.893 1.00 0.44 H new ATOM 0 HA HIS A 17 4.456 7.684 4.891 1.00 0.44 H new ATOM 0 HB2 HIS A 17 2.643 9.959 5.665 1.00 0.48 H new ATOM 0 HB3 HIS A 17 2.475 8.426 6.497 1.00 0.48 H new ATOM 0 HD2 HIS A 17 6.151 9.200 5.681 1.00 0.64 H new ATOM 0 HE1 HIS A 17 5.495 10.403 9.695 1.00 0.77 H new ATOM 0 HE2 HIS A 17 7.257 9.986 7.907 1.00 0.76 H new ATOM 287 N LEU A 18 1.476 8.036 3.508 1.00 0.35 N ATOM 288 CA LEU A 18 0.336 7.303 2.976 1.00 0.35 C ATOM 289 C LEU A 18 0.803 6.217 2.022 1.00 0.37 C ATOM 290 O LEU A 18 0.352 5.074 2.099 1.00 0.39 O ATOM 291 CB LEU A 18 -0.605 8.255 2.249 1.00 0.44 C ATOM 292 CG LEU A 18 -1.919 7.640 1.781 1.00 0.59 C ATOM 293 CD1 LEU A 18 -2.973 8.719 1.637 1.00 1.44 C ATOM 294 CD2 LEU A 18 -1.735 6.897 0.471 1.00 0.85 C ATOM 0 H LEU A 18 1.459 9.037 3.315 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.195 6.839 3.807 1.00 0.35 H new ATOM 0 HB2 LEU A 18 -0.830 9.093 2.909 1.00 0.44 H new ATOM 0 HB3 LEU A 18 -0.085 8.663 1.382 1.00 0.44 H new ATOM 0 HG LEU A 18 -2.250 6.920 2.530 1.00 0.59 H new ATOM 0 HD11 LEU A 18 -3.909 8.271 1.302 1.00 1.44 H new ATOM 0 HD12 LEU A 18 -3.128 9.207 2.599 1.00 1.44 H new ATOM 0 HD13 LEU A 18 -2.642 9.456 0.906 1.00 1.44 H new ATOM 0 HD21 LEU A 18 -2.687 6.468 0.159 1.00 0.85 H new ATOM 0 HD22 LEU A 18 -1.381 7.589 -0.293 1.00 0.85 H new ATOM 0 HD23 LEU A 18 -1.004 6.100 0.605 1.00 0.85 H new ATOM 306 N THR A 19 1.718 6.581 1.122 1.00 0.42 N ATOM 307 CA THR A 19 2.249 5.634 0.158 1.00 0.50 C ATOM 308 C THR A 19 2.945 4.478 0.876 1.00 0.55 C ATOM 309 O THR A 19 2.899 3.336 0.413 1.00 0.62 O ATOM 310 CB THR A 19 3.219 6.323 -0.809 1.00 0.59 C ATOM 311 OG1 THR A 19 2.579 7.393 -1.484 1.00 0.59 O ATOM 312 CG2 THR A 19 3.782 5.391 -1.863 1.00 0.73 C ATOM 0 H THR A 19 2.102 7.523 1.046 1.00 0.42 H new ATOM 0 HA THR A 19 1.416 5.236 -0.422 1.00 0.50 H new ATOM 0 HB THR A 19 4.039 6.680 -0.186 1.00 0.59 H new ATOM 0 HG1 THR A 19 2.466 8.147 -0.869 1.00 0.59 H new ATOM 0 HG21 THR A 19 4.460 5.944 -2.513 1.00 0.73 H new ATOM 0 HG22 THR A 19 4.325 4.579 -1.379 1.00 0.73 H new ATOM 0 HG23 THR A 19 2.966 4.978 -2.457 1.00 0.73 H new ATOM 320 N LEU A 20 3.565 4.777 2.026 1.00 0.54 N ATOM 321 CA LEU A 20 4.240 3.757 2.823 1.00 0.63 C ATOM 322 C LEU A 20 3.251 2.655 3.203 1.00 0.62 C ATOM 323 O LEU A 20 3.602 1.476 3.232 1.00 0.71 O ATOM 324 CB LEU A 20 4.851 4.379 4.082 1.00 0.64 C ATOM 325 CG LEU A 20 5.812 3.472 4.857 1.00 0.72 C ATOM 326 CD1 LEU A 20 7.211 4.069 4.880 1.00 0.84 C ATOM 327 CD2 LEU A 20 5.302 3.245 6.273 1.00 0.87 C ATOM 0 H LEU A 20 3.610 5.717 2.420 1.00 0.54 H new ATOM 0 HA LEU A 20 5.044 3.322 2.229 1.00 0.63 H new ATOM 0 HB2 LEU A 20 5.383 5.287 3.798 1.00 0.64 H new ATOM 0 HB3 LEU A 20 4.043 4.679 4.749 1.00 0.64 H new ATOM 0 HG LEU A 20 5.861 2.508 4.350 1.00 0.72 H new ATOM 0 HD11 LEU A 20 7.879 3.410 5.435 1.00 0.84 H new ATOM 0 HD12 LEU A 20 7.576 4.179 3.859 1.00 0.84 H new ATOM 0 HD13 LEU A 20 7.182 5.046 5.362 1.00 0.84 H new ATOM 0 HD21 LEU A 20 5.996 2.599 6.810 1.00 0.87 H new ATOM 0 HD22 LEU A 20 5.223 4.202 6.789 1.00 0.87 H new ATOM 0 HD23 LEU A 20 4.321 2.772 6.235 1.00 0.87 H new ATOM 339 N HIS A 21 2.008 3.058 3.475 1.00 0.53 N ATOM 340 CA HIS A 21 0.945 2.131 3.832 1.00 0.53 C ATOM 341 C HIS A 21 0.631 1.185 2.680 1.00 0.54 C ATOM 342 O HIS A 21 0.536 -0.024 2.863 1.00 0.60 O ATOM 343 CB HIS A 21 -0.324 2.924 4.213 1.00 0.47 C ATOM 344 CG HIS A 21 -1.476 2.791 3.249 1.00 0.45 C ATOM 345 ND1 HIS A 21 -2.141 3.857 2.695 1.00 1.02 N ATOM 346 CD2 HIS A 21 -2.086 1.681 2.754 1.00 0.69 C ATOM 347 CE1 HIS A 21 -3.115 3.372 1.913 1.00 0.88 C ATOM 348 NE2 HIS A 21 -3.121 2.059 1.916 1.00 0.47 N ATOM 0 H HIS A 21 1.716 4.035 3.453 1.00 0.53 H new ATOM 0 HA HIS A 21 1.279 1.535 4.681 1.00 0.53 H new ATOM 0 HB2 HIS A 21 -0.656 2.597 5.198 1.00 0.47 H new ATOM 0 HB3 HIS A 21 -0.062 3.979 4.299 1.00 0.47 H new ATOM 0 HD1 HIS A 21 -1.931 4.843 2.851 1.00 1.02 H new ATOM 0 HD2 HIS A 21 -1.806 0.663 2.980 1.00 0.69 H new ATOM 0 HE1 HIS A 21 -3.807 3.983 1.352 1.00 0.88 H new ATOM 356 N ILE A 22 0.428 1.767 1.506 1.00 0.51 N ATOM 357 CA ILE A 22 0.063 1.008 0.312 1.00 0.54 C ATOM 358 C ILE A 22 1.056 -0.116 -0.003 1.00 0.63 C ATOM 359 O ILE A 22 0.726 -1.038 -0.751 1.00 0.70 O ATOM 360 CB ILE A 22 -0.130 1.931 -0.912 1.00 0.51 C ATOM 361 CG1 ILE A 22 -0.963 3.156 -0.522 1.00 0.56 C ATOM 362 CG2 ILE A 22 -0.827 1.185 -2.040 1.00 0.62 C ATOM 363 CD1 ILE A 22 -0.590 4.407 -1.271 1.00 0.51 C ATOM 0 H ILE A 22 0.510 2.772 1.352 1.00 0.51 H new ATOM 0 HA ILE A 22 -0.893 0.534 0.535 1.00 0.54 H new ATOM 0 HB ILE A 22 0.853 2.254 -1.254 1.00 0.51 H new ATOM 0 HG12 ILE A 22 -2.016 2.939 -0.698 1.00 0.56 H new ATOM 0 HG13 ILE A 22 -0.849 3.336 0.547 1.00 0.56 H new ATOM 0 HG21 ILE A 22 -0.954 1.852 -2.893 1.00 0.62 H new ATOM 0 HG22 ILE A 22 -0.223 0.327 -2.336 1.00 0.62 H new ATOM 0 HG23 ILE A 22 -1.804 0.841 -1.700 1.00 0.62 H new ATOM 0 HD11 ILE A 22 -1.223 5.231 -0.941 1.00 0.51 H new ATOM 0 HD12 ILE A 22 0.454 4.650 -1.075 1.00 0.51 H new ATOM 0 HD13 ILE A 22 -0.731 4.247 -2.340 1.00 0.51 H new ATOM 375 N LEU A 23 2.253 -0.069 0.597 1.00 0.65 N ATOM 376 CA LEU A 23 3.242 -1.125 0.392 1.00 0.75 C ATOM 377 C LEU A 23 2.646 -2.486 0.765 1.00 0.79 C ATOM 378 O LEU A 23 3.044 -3.513 0.216 1.00 0.86 O ATOM 379 CB LEU A 23 4.505 -0.860 1.221 1.00 0.84 C ATOM 380 CG LEU A 23 5.702 -0.318 0.434 1.00 0.96 C ATOM 381 CD1 LEU A 23 6.161 -1.327 -0.610 1.00 0.85 C ATOM 382 CD2 LEU A 23 5.357 1.013 -0.221 1.00 1.27 C ATOM 0 H LEU A 23 2.554 0.681 1.220 1.00 0.65 H new ATOM 0 HA LEU A 23 3.519 -1.133 -0.662 1.00 0.75 H new ATOM 0 HB2 LEU A 23 4.259 -0.150 2.011 1.00 0.84 H new ATOM 0 HB3 LEU A 23 4.802 -1.789 1.708 1.00 0.84 H new ATOM 0 HG LEU A 23 6.522 -0.153 1.133 1.00 0.96 H new ATOM 0 HD11 LEU A 23 7.012 -0.922 -1.158 1.00 0.85 H new ATOM 0 HD12 LEU A 23 6.455 -2.253 -0.116 1.00 0.85 H new ATOM 0 HD13 LEU A 23 5.345 -1.529 -1.304 1.00 0.85 H new ATOM 0 HD21 LEU A 23 6.221 1.381 -0.775 1.00 1.27 H new ATOM 0 HD22 LEU A 23 4.519 0.876 -0.905 1.00 1.27 H new ATOM 0 HD23 LEU A 23 5.084 1.737 0.547 1.00 1.27 H new ATOM 394 N LEU A 24 1.671 -2.481 1.691 1.00 0.77 N ATOM 395 CA LEU A 24 1.000 -3.713 2.119 1.00 0.85 C ATOM 396 C LEU A 24 0.462 -4.474 0.907 1.00 0.79 C ATOM 397 O LEU A 24 0.667 -5.681 0.776 1.00 0.83 O ATOM 398 CB LEU A 24 -0.165 -3.404 3.072 1.00 0.91 C ATOM 399 CG LEU A 24 0.160 -2.493 4.261 1.00 1.22 C ATOM 400 CD1 LEU A 24 -1.001 -1.542 4.537 1.00 1.74 C ATOM 401 CD2 LEU A 24 0.477 -3.324 5.497 1.00 1.80 C ATOM 0 H LEU A 24 1.333 -1.637 2.154 1.00 0.77 H new ATOM 0 HA LEU A 24 1.735 -4.325 2.642 1.00 0.85 H new ATOM 0 HB2 LEU A 24 -0.967 -2.943 2.495 1.00 0.91 H new ATOM 0 HB3 LEU A 24 -0.552 -4.347 3.458 1.00 0.91 H new ATOM 0 HG LEU A 24 1.039 -1.899 4.012 1.00 1.22 H new ATOM 0 HD11 LEU A 24 -0.754 -0.902 5.384 1.00 1.74 H new ATOM 0 HD12 LEU A 24 -1.183 -0.925 3.657 1.00 1.74 H new ATOM 0 HD13 LEU A 24 -1.897 -2.119 4.767 1.00 1.74 H new ATOM 0 HD21 LEU A 24 0.706 -2.662 6.332 1.00 1.80 H new ATOM 0 HD22 LEU A 24 -0.384 -3.943 5.750 1.00 1.80 H new ATOM 0 HD23 LEU A 24 1.337 -3.963 5.295 1.00 1.80 H new ATOM 413 N HIS A 25 -0.226 -3.745 0.024 1.00 0.72 N ATOM 414 CA HIS A 25 -0.803 -4.328 -1.188 1.00 0.70 C ATOM 415 C HIS A 25 0.287 -4.672 -2.206 1.00 0.73 C ATOM 416 O HIS A 25 0.187 -5.676 -2.913 1.00 0.75 O ATOM 417 CB HIS A 25 -1.821 -3.367 -1.820 1.00 0.69 C ATOM 418 CG HIS A 25 -2.672 -2.639 -0.822 1.00 0.68 C ATOM 419 ND1 HIS A 25 -3.665 -3.236 -0.078 1.00 0.82 N ATOM 420 CD2 HIS A 25 -2.653 -1.336 -0.444 1.00 0.62 C ATOM 421 CE1 HIS A 25 -4.208 -2.297 0.710 1.00 0.84 C ATOM 422 NE2 HIS A 25 -3.627 -1.128 0.526 1.00 0.72 N ATOM 0 H HIS A 25 -0.397 -2.745 0.128 1.00 0.72 H new ATOM 0 HA HIS A 25 -1.313 -5.248 -0.902 1.00 0.70 H new ATOM 0 HB2 HIS A 25 -1.287 -2.637 -2.428 1.00 0.69 H new ATOM 0 HB3 HIS A 25 -2.468 -3.930 -2.492 1.00 0.69 H new ATOM 0 HD1 HIS A 25 -3.939 -4.218 -0.119 1.00 0.82 H new ATOM 0 HD2 HIS A 25 -1.987 -0.581 -0.835 1.00 0.62 H new ATOM 0 HE1 HIS A 25 -5.016 -2.475 1.405 1.00 0.84 H new ATOM 430 N GLU A 26 1.326 -3.833 -2.273 1.00 0.80 N ATOM 431 CA GLU A 26 2.436 -4.048 -3.202 1.00 0.89 C ATOM 432 C GLU A 26 3.085 -5.413 -2.970 1.00 0.78 C ATOM 433 O GLU A 26 3.140 -6.245 -3.878 1.00 0.90 O ATOM 434 CB GLU A 26 3.487 -2.940 -3.053 1.00 1.15 C ATOM 435 CG GLU A 26 2.946 -1.537 -3.294 1.00 1.74 C ATOM 436 CD GLU A 26 2.274 -1.390 -4.645 1.00 2.61 C ATOM 437 OE1 GLU A 26 2.988 -1.147 -5.641 1.00 2.91 O ATOM 438 OE2 GLU A 26 1.033 -1.517 -4.707 1.00 3.48 O ATOM 0 H GLU A 26 1.420 -2.999 -1.694 1.00 0.80 H new ATOM 0 HA GLU A 26 2.034 -4.021 -4.215 1.00 0.89 H new ATOM 0 HB2 GLU A 26 3.911 -2.988 -2.050 1.00 1.15 H new ATOM 0 HB3 GLU A 26 4.301 -3.129 -3.752 1.00 1.15 H new ATOM 0 HG2 GLU A 26 2.232 -1.288 -2.509 1.00 1.74 H new ATOM 0 HG3 GLU A 26 3.763 -0.820 -3.220 1.00 1.74 H new ATOM 445 N ASN A 27 3.568 -5.634 -1.747 1.00 0.80 N ATOM 446 CA ASN A 27 4.208 -6.896 -1.384 1.00 0.85 C ATOM 447 C ASN A 27 4.135 -7.127 0.125 1.00 0.76 C ATOM 448 O ASN A 27 4.536 -6.268 0.913 1.00 1.61 O ATOM 449 CB ASN A 27 5.670 -6.908 -1.846 1.00 1.35 C ATOM 450 CG ASN A 27 5.866 -7.695 -3.129 1.00 1.93 C ATOM 451 OD1 ASN A 27 6.088 -7.119 -4.194 1.00 2.60 O ATOM 452 ND2 ASN A 27 5.784 -9.019 -3.035 1.00 2.43 N ATOM 0 H ASN A 27 3.527 -4.952 -0.990 1.00 0.80 H new ATOM 0 HA ASN A 27 3.673 -7.703 -1.885 1.00 0.85 H new ATOM 0 HB2 ASN A 27 6.009 -5.883 -1.997 1.00 1.35 H new ATOM 0 HB3 ASN A 27 6.293 -7.337 -1.061 1.00 1.35 H new ATOM 0 HD21 ASN A 27 5.907 -9.598 -3.866 1.00 2.43 H new ATOM 0 HD22 ASN A 27 5.598 -9.456 -2.132 1.00 2.43 H new ATOM 459 N LYS A 28 3.615 -8.290 0.516 1.00 0.98 N ATOM 460 CA LYS A 28 3.484 -8.636 1.930 1.00 1.34 C ATOM 461 C LYS A 28 3.343 -10.146 2.114 1.00 2.12 C ATOM 462 O LYS A 28 2.376 -10.750 1.642 1.00 2.87 O ATOM 463 CB LYS A 28 2.276 -7.919 2.541 1.00 1.96 C ATOM 464 CG LYS A 28 2.246 -7.956 4.061 1.00 2.53 C ATOM 465 CD LYS A 28 2.376 -6.563 4.657 1.00 3.45 C ATOM 466 CE LYS A 28 2.264 -6.592 6.174 1.00 4.19 C ATOM 467 NZ LYS A 28 3.547 -6.986 6.821 1.00 4.53 N ATOM 0 H LYS A 28 3.278 -9.007 -0.126 1.00 0.98 H new ATOM 0 HA LYS A 28 4.389 -8.311 2.443 1.00 1.34 H new ATOM 0 HB2 LYS A 28 2.277 -6.880 2.212 1.00 1.96 H new ATOM 0 HB3 LYS A 28 1.363 -8.374 2.157 1.00 1.96 H new ATOM 0 HG2 LYS A 28 1.314 -8.410 4.396 1.00 2.53 H new ATOM 0 HG3 LYS A 28 3.057 -8.586 4.426 1.00 2.53 H new ATOM 0 HD2 LYS A 28 3.335 -6.132 4.370 1.00 3.45 H new ATOM 0 HD3 LYS A 28 1.600 -5.917 4.246 1.00 3.45 H new ATOM 0 HE2 LYS A 28 1.964 -5.608 6.534 1.00 4.19 H new ATOM 0 HE3 LYS A 28 1.481 -7.291 6.466 1.00 4.19 H new ATOM 0 HZ1 LYS A 28 3.427 -6.993 7.854 1.00 4.53 H new ATOM 0 HZ2 LYS A 28 3.822 -7.936 6.498 1.00 4.53 H new ATOM 0 HZ3 LYS A 28 4.289 -6.305 6.563 1.00 4.53 H new ATOM 481 N LYS A 29 4.311 -10.749 2.803 1.00 2.71 N ATOM 482 CA LYS A 29 4.298 -12.189 3.055 1.00 3.85 C ATOM 483 C LYS A 29 3.783 -12.494 4.460 1.00 4.78 C ATOM 484 O LYS A 29 4.308 -11.902 5.429 1.00 5.38 O ATOM 485 CB LYS A 29 5.699 -12.778 2.870 1.00 4.19 C ATOM 486 CG LYS A 29 5.915 -13.417 1.506 1.00 4.80 C ATOM 487 CD LYS A 29 6.416 -14.848 1.629 1.00 5.50 C ATOM 488 CE LYS A 29 5.277 -15.819 1.909 1.00 6.30 C ATOM 489 NZ LYS A 29 4.601 -16.266 0.659 1.00 7.15 N ATOM 0 H LYS A 29 5.115 -10.261 3.197 1.00 2.71 H new ATOM 0 HA LYS A 29 3.623 -12.650 2.334 1.00 3.85 H new ATOM 0 HB2 LYS A 29 6.438 -11.989 3.014 1.00 4.19 H new ATOM 0 HB3 LYS A 29 5.875 -13.525 3.644 1.00 4.19 H new ATOM 0 HG2 LYS A 29 4.980 -13.406 0.946 1.00 4.80 H new ATOM 0 HG3 LYS A 29 6.634 -12.827 0.937 1.00 4.80 H new ATOM 0 HD2 LYS A 29 6.923 -15.137 0.708 1.00 5.50 H new ATOM 0 HD3 LYS A 29 7.152 -14.909 2.431 1.00 5.50 H new ATOM 0 HE2 LYS A 29 5.664 -16.688 2.441 1.00 6.30 H new ATOM 0 HE3 LYS A 29 4.548 -15.342 2.564 1.00 6.30 H new ATOM 0 HZ1 LYS A 29 3.833 -16.925 0.897 1.00 7.15 H new ATOM 0 HZ2 LYS A 29 4.208 -15.441 0.163 1.00 7.15 H new ATOM 0 HZ3 LYS A 29 5.290 -16.744 0.044 1.00 7.15 H new TER 503 LYS A 29