USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=8 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 153:sc= -2.06! USER MOD Set 1.2: A 8 CYS SG : rot -53:sc= -4.17! USER MOD Set 1.3: A 21 HIS : no HE2:sc= -8.64! C(o=-18!,f=-22!) USER MOD Set 1.4: A 25 HIS : no HD1:sc= -3.03! C(o=-18!,f=-21!) USER MOD Set 2.1: A 1 TYR N :NH3+ 140:sc= 0.72 (180deg=0.173) USER MOD Set 2.2: A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 160:sc= -0.0559 (180deg=-0.38) USER MOD Single : A 10 LYS NZ :NH3+ 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= -0.164 X(o=-0.16,f=-0.14) USER MOD Single : A 19 THR OG1 : rot 74:sc= 0.951 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 -8.509 13.261 6.535 1.00 2.09 N ATOM 2 CA TYR A 1 -8.636 12.485 5.268 1.00 1.48 C ATOM 3 C TYR A 1 -8.285 13.352 4.058 1.00 1.12 C ATOM 4 O TYR A 1 -9.147 14.033 3.498 1.00 1.44 O ATOM 5 CB TYR A 1 -10.075 11.957 5.139 1.00 1.73 C ATOM 6 CG TYR A 1 -10.691 11.491 6.443 1.00 2.39 C ATOM 7 CD1 TYR A 1 -10.224 10.353 7.089 1.00 2.60 C ATOM 8 CD2 TYR A 1 -11.738 12.193 7.026 1.00 3.44 C ATOM 9 CE1 TYR A 1 -10.785 9.927 8.278 1.00 3.57 C ATOM 10 CE2 TYR A 1 -12.304 11.774 8.214 1.00 4.29 C ATOM 11 CZ TYR A 1 -11.824 10.641 8.837 1.00 4.29 C ATOM 12 OH TYR A 1 -12.385 10.220 10.020 1.00 5.32 O ATOM 0 H1 TYR A 1 -9.291 13.013 7.174 1.00 2.09 H new ATOM 0 H2 TYR A 1 -7.603 13.033 6.992 1.00 2.09 H new ATOM 0 H3 TYR A 1 -8.544 14.279 6.324 1.00 2.09 H new ATOM 0 HA TYR A 1 -7.938 11.648 5.297 1.00 1.48 H new ATOM 0 HB2 TYR A 1 -10.701 12.743 4.716 1.00 1.73 H new ATOM 0 HB3 TYR A 1 -10.083 11.128 4.431 1.00 1.73 H new ATOM 0 HD1 TYR A 1 -9.409 9.792 6.655 1.00 2.60 H new ATOM 0 HD2 TYR A 1 -12.116 13.082 6.542 1.00 3.44 H new ATOM 0 HE1 TYR A 1 -10.412 9.039 8.767 1.00 3.57 H new ATOM 0 HE2 TYR A 1 -13.119 12.331 8.653 1.00 4.29 H new ATOM 0 HH TYR A 1 -13.104 10.834 10.278 1.00 5.32 H new ATOM 22 N LYS A 2 -7.012 13.326 3.663 1.00 0.88 N ATOM 23 CA LYS A 2 -6.545 14.113 2.522 1.00 0.93 C ATOM 24 C LYS A 2 -6.541 13.283 1.240 1.00 0.72 C ATOM 25 O LYS A 2 -7.162 13.666 0.246 1.00 0.91 O ATOM 26 CB LYS A 2 -5.143 14.669 2.796 1.00 1.41 C ATOM 27 CG LYS A 2 -4.886 16.024 2.153 1.00 2.00 C ATOM 28 CD LYS A 2 -3.694 15.983 1.207 1.00 2.61 C ATOM 29 CE LYS A 2 -4.032 15.270 -0.096 1.00 3.34 C ATOM 30 NZ LYS A 2 -5.082 15.987 -0.874 1.00 4.02 N ATOM 0 H LYS A 2 -6.287 12.769 4.116 1.00 0.88 H new ATOM 0 HA LYS A 2 -7.236 14.944 2.384 1.00 0.93 H new ATOM 0 HB2 LYS A 2 -5.000 14.755 3.873 1.00 1.41 H new ATOM 0 HB3 LYS A 2 -4.402 13.957 2.432 1.00 1.41 H new ATOM 0 HG2 LYS A 2 -5.774 16.341 1.606 1.00 2.00 H new ATOM 0 HG3 LYS A 2 -4.708 16.767 2.930 1.00 2.00 H new ATOM 0 HD2 LYS A 2 -3.366 17.000 0.991 1.00 2.61 H new ATOM 0 HD3 LYS A 2 -2.861 15.476 1.694 1.00 2.61 H new ATOM 0 HE2 LYS A 2 -3.131 15.179 -0.703 1.00 3.34 H new ATOM 0 HE3 LYS A 2 -4.372 14.258 0.123 1.00 3.34 H new ATOM 0 HZ1 LYS A 2 -5.045 15.684 -1.868 1.00 4.02 H new ATOM 0 HZ2 LYS A 2 -6.018 15.766 -0.479 1.00 4.02 H new ATOM 0 HZ3 LYS A 2 -4.916 17.012 -0.818 1.00 4.02 H new ATOM 44 N PHE A 3 -5.838 12.148 1.265 1.00 0.49 N ATOM 45 CA PHE A 3 -5.752 11.269 0.102 1.00 0.44 C ATOM 46 C PHE A 3 -6.626 10.026 0.276 1.00 0.52 C ATOM 47 O PHE A 3 -7.230 9.818 1.331 1.00 1.33 O ATOM 48 CB PHE A 3 -4.301 10.845 -0.134 1.00 0.43 C ATOM 49 CG PHE A 3 -3.600 11.632 -1.206 1.00 0.71 C ATOM 50 CD1 PHE A 3 -4.027 11.568 -2.523 1.00 1.53 C ATOM 51 CD2 PHE A 3 -2.513 12.432 -0.895 1.00 1.37 C ATOM 52 CE1 PHE A 3 -3.382 12.288 -3.510 1.00 1.73 C ATOM 53 CE2 PHE A 3 -1.864 13.155 -1.878 1.00 1.56 C ATOM 54 CZ PHE A 3 -2.299 13.084 -3.186 1.00 1.31 C ATOM 0 H PHE A 3 -5.321 11.818 2.080 1.00 0.49 H new ATOM 0 HA PHE A 3 -6.115 11.826 -0.761 1.00 0.44 H new ATOM 0 HB2 PHE A 3 -3.747 10.948 0.799 1.00 0.43 H new ATOM 0 HB3 PHE A 3 -4.281 9.789 -0.402 1.00 0.43 H new ATOM 0 HD1 PHE A 3 -4.873 10.948 -2.781 1.00 1.53 H new ATOM 0 HD2 PHE A 3 -2.169 12.492 0.127 1.00 1.37 H new ATOM 0 HE1 PHE A 3 -3.723 12.229 -4.533 1.00 1.73 H new ATOM 0 HE2 PHE A 3 -1.017 13.775 -1.623 1.00 1.56 H new ATOM 0 HZ PHE A 3 -1.794 13.649 -3.955 1.00 1.31 H new ATOM 64 N ALA A 4 -6.678 9.199 -0.770 1.00 0.50 N ATOM 65 CA ALA A 4 -7.464 7.967 -0.750 1.00 0.42 C ATOM 66 C ALA A 4 -6.786 6.874 -1.574 1.00 0.41 C ATOM 67 O ALA A 4 -6.413 7.099 -2.727 1.00 0.55 O ATOM 68 CB ALA A 4 -8.870 8.229 -1.269 1.00 0.49 C ATOM 0 H ALA A 4 -6.181 9.363 -1.646 1.00 0.50 H new ATOM 0 HA ALA A 4 -7.530 7.621 0.282 1.00 0.42 H new ATOM 0 HB1 ALA A 4 -9.444 7.303 -1.248 1.00 0.49 H new ATOM 0 HB2 ALA A 4 -9.358 8.972 -0.639 1.00 0.49 H new ATOM 0 HB3 ALA A 4 -8.817 8.600 -2.292 1.00 0.49 H new ATOM 74 N CYS A 5 -6.629 5.692 -0.977 1.00 0.36 N ATOM 75 CA CYS A 5 -5.993 4.565 -1.661 1.00 0.37 C ATOM 76 C CYS A 5 -6.877 4.038 -2.792 1.00 0.45 C ATOM 77 O CYS A 5 -8.091 3.901 -2.629 1.00 0.50 O ATOM 78 CB CYS A 5 -5.694 3.434 -0.672 1.00 0.38 C ATOM 79 SG CYS A 5 -4.441 2.261 -1.244 1.00 0.40 S ATOM 0 H CYS A 5 -6.932 5.490 -0.024 1.00 0.36 H new ATOM 0 HA CYS A 5 -5.057 4.924 -2.089 1.00 0.37 H new ATOM 0 HB2 CYS A 5 -5.364 3.869 0.271 1.00 0.38 H new ATOM 0 HB3 CYS A 5 -6.617 2.892 -0.468 1.00 0.38 H new ATOM 0 HG CYS A 5 -3.848 1.726 -0.219 1.00 0.40 H new ATOM 85 N PRO A 6 -6.278 3.726 -3.957 1.00 0.49 N ATOM 86 CA PRO A 6 -7.020 3.202 -5.111 1.00 0.59 C ATOM 87 C PRO A 6 -7.477 1.753 -4.911 1.00 0.60 C ATOM 88 O PRO A 6 -8.398 1.289 -5.585 1.00 0.67 O ATOM 89 CB PRO A 6 -6.004 3.290 -6.251 1.00 0.63 C ATOM 90 CG PRO A 6 -4.676 3.193 -5.583 1.00 0.56 C ATOM 91 CD PRO A 6 -4.833 3.853 -4.240 1.00 0.48 C ATOM 0 HA PRO A 6 -7.938 3.762 -5.291 1.00 0.59 H new ATOM 0 HB2 PRO A 6 -6.145 2.483 -6.970 1.00 0.63 H new ATOM 0 HB3 PRO A 6 -6.104 4.227 -6.799 1.00 0.63 H new ATOM 0 HG2 PRO A 6 -4.371 2.152 -5.472 1.00 0.56 H new ATOM 0 HG3 PRO A 6 -3.906 3.690 -6.173 1.00 0.56 H new ATOM 0 HD2 PRO A 6 -4.230 3.359 -3.478 1.00 0.48 H new ATOM 0 HD3 PRO A 6 -4.520 4.897 -4.267 1.00 0.48 H new ATOM 99 N GLU A 7 -6.825 1.041 -3.985 1.00 0.56 N ATOM 100 CA GLU A 7 -7.160 -0.353 -3.703 1.00 0.62 C ATOM 101 C GLU A 7 -8.044 -0.474 -2.460 1.00 0.64 C ATOM 102 O GLU A 7 -9.042 -1.198 -2.472 1.00 0.74 O ATOM 103 CB GLU A 7 -5.880 -1.175 -3.516 1.00 0.64 C ATOM 104 CG GLU A 7 -5.945 -2.561 -4.140 1.00 1.05 C ATOM 105 CD GLU A 7 -6.507 -3.604 -3.194 1.00 1.65 C ATOM 106 OE1 GLU A 7 -5.715 -4.220 -2.449 1.00 2.44 O ATOM 107 OE2 GLU A 7 -7.740 -3.807 -3.198 1.00 1.92 O ATOM 0 H GLU A 7 -6.061 1.411 -3.419 1.00 0.56 H new ATOM 0 HA GLU A 7 -7.719 -0.742 -4.554 1.00 0.62 H new ATOM 0 HB2 GLU A 7 -5.042 -0.630 -3.951 1.00 0.64 H new ATOM 0 HB3 GLU A 7 -5.676 -1.276 -2.450 1.00 0.64 H new ATOM 0 HG2 GLU A 7 -6.561 -2.522 -5.038 1.00 1.05 H new ATOM 0 HG3 GLU A 7 -4.945 -2.861 -4.452 1.00 1.05 H new ATOM 114 N CYS A 8 -7.671 0.228 -1.387 1.00 0.56 N ATOM 115 CA CYS A 8 -8.428 0.186 -0.137 1.00 0.60 C ATOM 116 C CYS A 8 -9.007 1.556 0.218 1.00 0.55 C ATOM 117 O CYS A 8 -8.696 2.562 -0.419 1.00 0.52 O ATOM 118 CB CYS A 8 -7.536 -0.312 0.999 1.00 0.62 C ATOM 119 SG CYS A 8 -6.291 0.881 1.534 1.00 0.51 S ATOM 0 H CYS A 8 -6.849 0.832 -1.360 1.00 0.56 H new ATOM 0 HA CYS A 8 -9.261 -0.504 -0.276 1.00 0.60 H new ATOM 0 HB2 CYS A 8 -8.163 -0.574 1.851 1.00 0.62 H new ATOM 0 HB3 CYS A 8 -7.035 -1.226 0.680 1.00 0.62 H new ATOM 0 HG CYS A 8 -5.601 1.279 0.506 1.00 0.51 H new ATOM 125 N PRO A 9 -9.875 1.603 1.243 1.00 0.60 N ATOM 126 CA PRO A 9 -10.521 2.833 1.693 1.00 0.60 C ATOM 127 C PRO A 9 -9.743 3.567 2.796 1.00 0.53 C ATOM 128 O PRO A 9 -10.337 4.049 3.763 1.00 0.61 O ATOM 129 CB PRO A 9 -11.852 2.304 2.226 1.00 0.71 C ATOM 130 CG PRO A 9 -11.534 0.949 2.777 1.00 0.74 C ATOM 131 CD PRO A 9 -10.316 0.444 2.037 1.00 0.69 C ATOM 0 HA PRO A 9 -10.602 3.576 0.900 1.00 0.60 H new ATOM 0 HB2 PRO A 9 -12.257 2.959 2.997 1.00 0.71 H new ATOM 0 HB3 PRO A 9 -12.599 2.243 1.434 1.00 0.71 H new ATOM 0 HG2 PRO A 9 -11.339 1.005 3.848 1.00 0.74 H new ATOM 0 HG3 PRO A 9 -12.376 0.270 2.641 1.00 0.74 H new ATOM 0 HD2 PRO A 9 -9.539 0.114 2.726 1.00 0.69 H new ATOM 0 HD3 PRO A 9 -10.560 -0.406 1.400 1.00 0.69 H new ATOM 139 N LYS A 10 -8.416 3.665 2.646 1.00 0.45 N ATOM 140 CA LYS A 10 -7.588 4.357 3.632 1.00 0.40 C ATOM 141 C LYS A 10 -7.434 5.833 3.269 1.00 0.36 C ATOM 142 O LYS A 10 -7.547 6.213 2.102 1.00 0.45 O ATOM 143 CB LYS A 10 -6.207 3.703 3.757 1.00 0.42 C ATOM 144 CG LYS A 10 -6.249 2.242 4.178 1.00 0.59 C ATOM 145 CD LYS A 10 -6.056 2.085 5.679 1.00 0.95 C ATOM 146 CE LYS A 10 -4.718 1.439 6.008 1.00 1.27 C ATOM 147 NZ LYS A 10 -4.807 0.543 7.195 1.00 2.02 N ATOM 0 H LYS A 10 -7.900 3.276 1.857 1.00 0.45 H new ATOM 0 HA LYS A 10 -8.093 4.280 4.595 1.00 0.40 H new ATOM 0 HB2 LYS A 10 -5.692 3.780 2.799 1.00 0.42 H new ATOM 0 HB3 LYS A 10 -5.616 4.262 4.482 1.00 0.42 H new ATOM 0 HG2 LYS A 10 -7.204 1.806 3.886 1.00 0.59 H new ATOM 0 HG3 LYS A 10 -5.472 1.689 3.651 1.00 0.59 H new ATOM 0 HD2 LYS A 10 -6.116 3.062 6.158 1.00 0.95 H new ATOM 0 HD3 LYS A 10 -6.864 1.479 6.089 1.00 0.95 H new ATOM 0 HE2 LYS A 10 -4.370 0.867 5.148 1.00 1.27 H new ATOM 0 HE3 LYS A 10 -3.977 2.216 6.195 1.00 1.27 H new ATOM 0 HZ1 LYS A 10 -3.874 0.124 7.384 1.00 2.02 H new ATOM 0 HZ2 LYS A 10 -5.114 1.093 8.023 1.00 2.02 H new ATOM 0 HZ3 LYS A 10 -5.495 -0.214 7.008 1.00 2.02 H new ATOM 161 N ARG A 11 -7.184 6.656 4.284 1.00 0.35 N ATOM 162 CA ARG A 11 -7.020 8.095 4.099 1.00 0.36 C ATOM 163 C ARG A 11 -5.855 8.618 4.938 1.00 0.40 C ATOM 164 O ARG A 11 -5.715 8.257 6.109 1.00 0.48 O ATOM 165 CB ARG A 11 -8.301 8.829 4.491 1.00 0.44 C ATOM 166 CG ARG A 11 -9.572 8.202 3.936 1.00 0.53 C ATOM 167 CD ARG A 11 -10.226 7.277 4.950 1.00 1.11 C ATOM 168 NE ARG A 11 -11.470 6.699 4.446 1.00 1.71 N ATOM 169 CZ ARG A 11 -12.662 7.298 4.522 1.00 2.28 C ATOM 170 NH1 ARG A 11 -12.781 8.505 5.072 1.00 2.70 N ATOM 171 NH2 ARG A 11 -13.740 6.688 4.041 1.00 2.89 N ATOM 0 H ARG A 11 -7.090 6.347 5.252 1.00 0.35 H new ATOM 0 HA ARG A 11 -6.807 8.279 3.046 1.00 0.36 H new ATOM 0 HB2 ARG A 11 -8.370 8.862 5.578 1.00 0.44 H new ATOM 0 HB3 ARG A 11 -8.236 9.860 4.145 1.00 0.44 H new ATOM 0 HG2 ARG A 11 -10.273 8.987 3.653 1.00 0.53 H new ATOM 0 HG3 ARG A 11 -9.338 7.643 3.030 1.00 0.53 H new ATOM 0 HD2 ARG A 11 -9.533 6.476 5.209 1.00 1.11 H new ATOM 0 HD3 ARG A 11 -10.429 7.831 5.867 1.00 1.11 H new ATOM 0 HE ARG A 11 -11.425 5.779 4.008 1.00 1.71 H new ATOM 0 HH11 ARG A 11 -11.958 8.981 5.440 1.00 2.70 H new ATOM 0 HH12 ARG A 11 -13.696 8.953 5.125 1.00 2.70 H new ATOM 0 HH21 ARG A 11 -13.656 5.765 3.615 1.00 2.89 H new ATOM 0 HH22 ARG A 11 -14.651 7.143 4.098 1.00 2.89 H new ATOM 185 N PHE A 12 -5.015 9.457 4.330 1.00 0.44 N ATOM 186 CA PHE A 12 -3.853 10.011 5.026 1.00 0.53 C ATOM 187 C PHE A 12 -3.646 11.482 4.682 1.00 0.62 C ATOM 188 O PHE A 12 -3.893 11.909 3.553 1.00 0.66 O ATOM 189 CB PHE A 12 -2.590 9.221 4.674 1.00 0.56 C ATOM 190 CG PHE A 12 -2.737 7.728 4.803 1.00 0.51 C ATOM 191 CD1 PHE A 12 -3.642 7.041 4.013 1.00 1.24 C ATOM 192 CD2 PHE A 12 -1.963 7.011 5.703 1.00 1.29 C ATOM 193 CE1 PHE A 12 -3.777 5.679 4.112 1.00 1.25 C ATOM 194 CE2 PHE A 12 -2.097 5.637 5.808 1.00 1.27 C ATOM 195 CZ PHE A 12 -3.006 4.972 5.008 1.00 0.47 C ATOM 0 H PHE A 12 -5.116 9.766 3.363 1.00 0.44 H new ATOM 0 HA PHE A 12 -4.045 9.930 6.096 1.00 0.53 H new ATOM 0 HB2 PHE A 12 -2.300 9.459 3.650 1.00 0.56 H new ATOM 0 HB3 PHE A 12 -1.777 9.551 5.320 1.00 0.56 H new ATOM 0 HD1 PHE A 12 -4.252 7.585 3.307 1.00 1.24 H new ATOM 0 HD2 PHE A 12 -1.250 7.529 6.327 1.00 1.29 H new ATOM 0 HE1 PHE A 12 -4.489 5.161 3.487 1.00 1.25 H new ATOM 0 HE2 PHE A 12 -1.492 5.086 6.514 1.00 1.27 H new ATOM 0 HZ PHE A 12 -3.112 3.900 5.085 1.00 0.47 H new ATOM 205 N MET A 13 -3.175 12.249 5.666 1.00 0.69 N ATOM 206 CA MET A 13 -2.916 13.675 5.477 1.00 0.79 C ATOM 207 C MET A 13 -1.617 13.901 4.700 1.00 0.70 C ATOM 208 O MET A 13 -1.462 14.917 4.021 1.00 0.76 O ATOM 209 CB MET A 13 -2.848 14.389 6.831 1.00 0.91 C ATOM 210 CG MET A 13 -4.213 14.648 7.449 1.00 1.48 C ATOM 211 SD MET A 13 -4.253 14.305 9.218 1.00 1.96 S ATOM 212 CE MET A 13 -6.020 14.200 9.502 1.00 3.12 C ATOM 0 H MET A 13 -2.965 11.905 6.603 1.00 0.69 H new ATOM 0 HA MET A 13 -3.739 14.091 4.896 1.00 0.79 H new ATOM 0 HB2 MET A 13 -2.254 13.789 7.520 1.00 0.91 H new ATOM 0 HB3 MET A 13 -2.328 15.339 6.706 1.00 0.91 H new ATOM 0 HG2 MET A 13 -4.493 15.687 7.278 1.00 1.48 H new ATOM 0 HG3 MET A 13 -4.958 14.031 6.947 1.00 1.48 H new ATOM 0 HE1 MET A 13 -6.207 13.991 10.555 1.00 3.12 H new ATOM 0 HE2 MET A 13 -6.489 15.146 9.231 1.00 3.12 H new ATOM 0 HE3 MET A 13 -6.439 13.399 8.893 1.00 3.12 H new ATOM 222 N ARG A 14 -0.688 12.944 4.799 1.00 0.58 N ATOM 223 CA ARG A 14 0.592 13.035 4.101 1.00 0.52 C ATOM 224 C ARG A 14 0.571 12.201 2.822 1.00 0.48 C ATOM 225 O ARG A 14 -0.233 11.276 2.687 1.00 0.48 O ATOM 226 CB ARG A 14 1.733 12.554 5.003 1.00 0.51 C ATOM 227 CG ARG A 14 2.054 13.496 6.157 1.00 0.65 C ATOM 228 CD ARG A 14 1.032 13.392 7.283 1.00 1.57 C ATOM 229 NE ARG A 14 0.811 12.009 7.712 1.00 2.36 N ATOM 230 CZ ARG A 14 -0.119 11.640 8.596 1.00 3.31 C ATOM 231 NH1 ARG A 14 -0.914 12.546 9.162 1.00 3.59 N ATOM 232 NH2 ARG A 14 -0.250 10.358 8.919 1.00 4.38 N ATOM 0 H ARG A 14 -0.802 12.098 5.357 1.00 0.58 H new ATOM 0 HA ARG A 14 0.757 14.081 3.841 1.00 0.52 H new ATOM 0 HB2 ARG A 14 1.474 11.576 5.408 1.00 0.51 H new ATOM 0 HB3 ARG A 14 2.629 12.421 4.397 1.00 0.51 H new ATOM 0 HG2 ARG A 14 3.046 13.267 6.546 1.00 0.65 H new ATOM 0 HG3 ARG A 14 2.085 14.522 5.789 1.00 0.65 H new ATOM 0 HD2 ARG A 14 1.371 13.983 8.133 1.00 1.57 H new ATOM 0 HD3 ARG A 14 0.087 13.822 6.953 1.00 1.57 H new ATOM 0 HE ARG A 14 1.404 11.283 7.311 1.00 2.36 H new ATOM 0 HH11 ARG A 14 -0.816 13.532 8.921 1.00 3.59 H new ATOM 0 HH12 ARG A 14 -1.621 12.254 9.836 1.00 3.59 H new ATOM 0 HH21 ARG A 14 0.359 9.660 8.492 1.00 4.38 H new ATOM 0 HH22 ARG A 14 -0.959 10.072 9.594 1.00 4.38 H new ATOM 246 N SER A 15 1.463 12.532 1.893 1.00 0.50 N ATOM 247 CA SER A 15 1.555 11.814 0.625 1.00 0.55 C ATOM 248 C SER A 15 2.567 10.672 0.714 1.00 0.51 C ATOM 249 O SER A 15 2.297 9.560 0.259 1.00 0.54 O ATOM 250 CB SER A 15 1.916 12.776 -0.506 1.00 0.66 C ATOM 251 OG SER A 15 3.200 12.506 -1.050 1.00 0.69 O ATOM 0 H SER A 15 2.133 13.294 1.994 1.00 0.50 H new ATOM 0 HA SER A 15 0.580 11.377 0.407 1.00 0.55 H new ATOM 0 HB2 SER A 15 1.167 12.705 -1.294 1.00 0.66 H new ATOM 0 HB3 SER A 15 1.889 13.800 -0.133 1.00 0.66 H new ATOM 0 HG SER A 15 3.390 13.142 -1.771 1.00 0.69 H new ATOM 257 N ASP A 16 3.731 10.954 1.306 1.00 0.49 N ATOM 258 CA ASP A 16 4.782 9.948 1.457 1.00 0.53 C ATOM 259 C ASP A 16 4.384 8.882 2.478 1.00 0.48 C ATOM 260 O ASP A 16 4.628 7.693 2.266 1.00 0.52 O ATOM 261 CB ASP A 16 6.115 10.603 1.852 1.00 0.59 C ATOM 262 CG ASP A 16 6.121 11.167 3.264 1.00 0.55 C ATOM 263 OD1 ASP A 16 5.196 11.937 3.608 1.00 1.27 O ATOM 264 OD2 ASP A 16 7.059 10.846 4.022 1.00 1.14 O ATOM 0 H ASP A 16 3.968 11.870 1.688 1.00 0.49 H new ATOM 0 HA ASP A 16 4.913 9.459 0.492 1.00 0.53 H new ATOM 0 HB2 ASP A 16 6.913 9.867 1.760 1.00 0.59 H new ATOM 0 HB3 ASP A 16 6.339 11.405 1.148 1.00 0.59 H new ATOM 269 N HIS A 17 3.758 9.311 3.578 1.00 0.44 N ATOM 270 CA HIS A 17 3.316 8.385 4.619 1.00 0.44 C ATOM 271 C HIS A 17 2.228 7.462 4.084 1.00 0.38 C ATOM 272 O HIS A 17 2.253 6.255 4.328 1.00 0.42 O ATOM 273 CB HIS A 17 2.794 9.146 5.838 1.00 0.48 C ATOM 274 CG HIS A 17 3.869 9.765 6.674 1.00 0.58 C ATOM 275 ND1 HIS A 17 3.652 10.224 7.956 1.00 0.67 N ATOM 276 CD2 HIS A 17 5.173 10.010 6.404 1.00 0.64 C ATOM 277 CE1 HIS A 17 4.773 10.726 8.436 1.00 0.77 C ATOM 278 NE2 HIS A 17 5.712 10.609 7.516 1.00 0.76 N ATOM 0 H HIS A 17 3.547 10.291 3.768 1.00 0.44 H new ATOM 0 HA HIS A 17 4.175 7.786 4.922 1.00 0.44 H new ATOM 0 HB2 HIS A 17 2.114 9.928 5.501 1.00 0.48 H new ATOM 0 HB3 HIS A 17 2.213 8.464 6.458 1.00 0.48 H new ATOM 0 HD2 HIS A 17 5.692 9.778 5.486 1.00 0.64 H new ATOM 0 HE1 HIS A 17 4.901 11.160 9.417 1.00 0.77 H new ATOM 0 HE2 HIS A 17 6.680 10.914 7.615 1.00 0.76 H new ATOM 287 N LEU A 18 1.281 8.035 3.339 1.00 0.35 N ATOM 288 CA LEU A 18 0.195 7.262 2.751 1.00 0.35 C ATOM 289 C LEU A 18 0.751 6.168 1.854 1.00 0.37 C ATOM 290 O LEU A 18 0.327 5.014 1.933 1.00 0.39 O ATOM 291 CB LEU A 18 -0.721 8.172 1.941 1.00 0.44 C ATOM 292 CG LEU A 18 -2.041 7.544 1.505 1.00 0.59 C ATOM 293 CD1 LEU A 18 -3.096 8.616 1.326 1.00 1.44 C ATOM 294 CD2 LEU A 18 -1.864 6.752 0.223 1.00 0.85 C ATOM 0 H LEU A 18 1.248 9.033 3.131 1.00 0.35 H new ATOM 0 HA LEU A 18 -0.378 6.804 3.557 1.00 0.35 H new ATOM 0 HB2 LEU A 18 -0.938 9.061 2.532 1.00 0.44 H new ATOM 0 HB3 LEU A 18 -0.184 8.503 1.052 1.00 0.44 H new ATOM 0 HG LEU A 18 -2.370 6.856 2.284 1.00 0.59 H new ATOM 0 HD11 LEU A 18 -4.034 8.155 1.015 1.00 1.44 H new ATOM 0 HD12 LEU A 18 -3.245 9.141 2.270 1.00 1.44 H new ATOM 0 HD13 LEU A 18 -2.769 9.324 0.565 1.00 1.44 H new ATOM 0 HD21 LEU A 18 -2.818 6.313 -0.068 1.00 0.85 H new ATOM 0 HD22 LEU A 18 -1.512 7.414 -0.568 1.00 0.85 H new ATOM 0 HD23 LEU A 18 -1.134 5.959 0.383 1.00 0.85 H new ATOM 306 N THR A 19 1.707 6.540 1.003 1.00 0.42 N ATOM 307 CA THR A 19 2.327 5.589 0.096 1.00 0.50 C ATOM 308 C THR A 19 3.029 4.480 0.880 1.00 0.55 C ATOM 309 O THR A 19 3.047 3.325 0.449 1.00 0.62 O ATOM 310 CB THR A 19 3.317 6.295 -0.838 1.00 0.59 C ATOM 311 OG1 THR A 19 2.692 7.375 -1.513 1.00 0.59 O ATOM 312 CG2 THR A 19 3.911 5.380 -1.891 1.00 0.73 C ATOM 0 H THR A 19 2.065 7.492 0.927 1.00 0.42 H new ATOM 0 HA THR A 19 1.544 5.139 -0.514 1.00 0.50 H new ATOM 0 HB THR A 19 4.120 6.645 -0.189 1.00 0.59 H new ATOM 0 HG1 THR A 19 2.561 8.119 -0.889 1.00 0.59 H new ATOM 0 HG21 THR A 19 4.602 5.945 -2.516 1.00 0.73 H new ATOM 0 HG22 THR A 19 4.446 4.564 -1.404 1.00 0.73 H new ATOM 0 HG23 THR A 19 3.112 4.971 -2.510 1.00 0.73 H new ATOM 320 N LEU A 20 3.582 4.834 2.051 1.00 0.54 N ATOM 321 CA LEU A 20 4.255 3.859 2.908 1.00 0.63 C ATOM 322 C LEU A 20 3.288 2.731 3.269 1.00 0.62 C ATOM 323 O LEU A 20 3.680 1.569 3.371 1.00 0.71 O ATOM 324 CB LEU A 20 4.781 4.538 4.179 1.00 0.64 C ATOM 325 CG LEU A 20 5.791 3.718 4.988 1.00 0.72 C ATOM 326 CD1 LEU A 20 6.909 4.609 5.507 1.00 0.84 C ATOM 327 CD2 LEU A 20 5.099 3.003 6.140 1.00 0.87 C ATOM 0 H LEU A 20 3.574 5.785 2.420 1.00 0.54 H new ATOM 0 HA LEU A 20 5.103 3.439 2.367 1.00 0.63 H new ATOM 0 HB2 LEU A 20 5.246 5.484 3.900 1.00 0.64 H new ATOM 0 HB3 LEU A 20 3.933 4.776 4.821 1.00 0.64 H new ATOM 0 HG LEU A 20 6.228 2.967 4.330 1.00 0.72 H new ATOM 0 HD11 LEU A 20 7.617 4.009 6.079 1.00 0.84 H new ATOM 0 HD12 LEU A 20 7.424 5.074 4.666 1.00 0.84 H new ATOM 0 HD13 LEU A 20 6.489 5.384 6.148 1.00 0.84 H new ATOM 0 HD21 LEU A 20 5.832 2.426 6.703 1.00 0.87 H new ATOM 0 HD22 LEU A 20 4.633 3.738 6.797 1.00 0.87 H new ATOM 0 HD23 LEU A 20 4.335 2.333 5.746 1.00 0.87 H new ATOM 339 N HIS A 21 2.015 3.093 3.442 1.00 0.53 N ATOM 340 CA HIS A 21 0.966 2.140 3.769 1.00 0.53 C ATOM 341 C HIS A 21 0.720 1.177 2.620 1.00 0.54 C ATOM 342 O HIS A 21 0.616 -0.025 2.819 1.00 0.60 O ATOM 343 CB HIS A 21 -0.334 2.902 4.096 1.00 0.47 C ATOM 344 CG HIS A 21 -1.473 2.680 3.134 1.00 0.45 C ATOM 345 ND1 HIS A 21 -2.204 3.698 2.566 1.00 1.02 N ATOM 346 CD2 HIS A 21 -2.017 1.529 2.660 1.00 0.69 C ATOM 347 CE1 HIS A 21 -3.151 3.144 1.799 1.00 0.88 C ATOM 348 NE2 HIS A 21 -3.078 1.833 1.821 1.00 0.47 N ATOM 0 H HIS A 21 1.688 4.056 3.358 1.00 0.53 H new ATOM 0 HA HIS A 21 1.285 1.560 4.635 1.00 0.53 H new ATOM 0 HB2 HIS A 21 -0.663 2.614 5.094 1.00 0.47 H new ATOM 0 HB3 HIS A 21 -0.111 3.969 4.129 1.00 0.47 H new ATOM 0 HD1 HIS A 21 -2.051 4.697 2.705 1.00 1.02 H new ATOM 0 HD2 HIS A 21 -1.676 0.533 2.899 1.00 0.69 H new ATOM 0 HE1 HIS A 21 -3.882 3.704 1.234 1.00 0.88 H new ATOM 356 N ILE A 22 0.590 1.730 1.426 1.00 0.51 N ATOM 357 CA ILE A 22 0.301 0.937 0.233 1.00 0.54 C ATOM 358 C ILE A 22 1.403 -0.085 -0.088 1.00 0.63 C ATOM 359 O ILE A 22 1.237 -0.911 -0.987 1.00 0.70 O ATOM 360 CB ILE A 22 0.021 1.840 -0.992 1.00 0.51 C ATOM 361 CG1 ILE A 22 -0.852 3.033 -0.587 1.00 0.56 C ATOM 362 CG2 ILE A 22 -0.679 1.051 -2.091 1.00 0.62 C ATOM 363 CD1 ILE A 22 -0.497 4.314 -1.294 1.00 0.51 C ATOM 0 H ILE A 22 0.680 2.731 1.252 1.00 0.51 H new ATOM 0 HA ILE A 22 -0.602 0.370 0.460 1.00 0.54 H new ATOM 0 HB ILE A 22 0.977 2.204 -1.369 1.00 0.51 H new ATOM 0 HG12 ILE A 22 -1.896 2.793 -0.791 1.00 0.56 H new ATOM 0 HG13 ILE A 22 -0.765 3.186 0.489 1.00 0.56 H new ATOM 0 HG21 ILE A 22 -0.867 1.703 -2.944 1.00 0.62 H new ATOM 0 HG22 ILE A 22 -0.046 0.220 -2.402 1.00 0.62 H new ATOM 0 HG23 ILE A 22 -1.626 0.664 -1.714 1.00 0.62 H new ATOM 0 HD11 ILE A 22 -1.158 5.112 -0.955 1.00 0.51 H new ATOM 0 HD12 ILE A 22 0.536 4.579 -1.070 1.00 0.51 H new ATOM 0 HD13 ILE A 22 -0.612 4.180 -2.370 1.00 0.51 H new ATOM 375 N LEU A 23 2.511 -0.056 0.663 1.00 0.65 N ATOM 376 CA LEU A 23 3.593 -1.013 0.455 1.00 0.75 C ATOM 377 C LEU A 23 3.118 -2.437 0.760 1.00 0.79 C ATOM 378 O LEU A 23 3.526 -3.387 0.090 1.00 0.86 O ATOM 379 CB LEU A 23 4.801 -0.663 1.332 1.00 0.84 C ATOM 380 CG LEU A 23 5.953 0.034 0.605 1.00 0.96 C ATOM 381 CD1 LEU A 23 5.565 1.454 0.219 1.00 0.85 C ATOM 382 CD2 LEU A 23 7.204 0.038 1.472 1.00 1.27 C ATOM 0 H LEU A 23 2.677 0.615 1.413 1.00 0.65 H new ATOM 0 HA LEU A 23 3.895 -0.961 -0.591 1.00 0.75 H new ATOM 0 HB2 LEU A 23 4.465 -0.021 2.146 1.00 0.84 H new ATOM 0 HB3 LEU A 23 5.179 -1.580 1.784 1.00 0.84 H new ATOM 0 HG LEU A 23 6.168 -0.521 -0.309 1.00 0.96 H new ATOM 0 HD11 LEU A 23 6.398 1.931 -0.297 1.00 0.85 H new ATOM 0 HD12 LEU A 23 4.697 1.428 -0.440 1.00 0.85 H new ATOM 0 HD13 LEU A 23 5.321 2.021 1.117 1.00 0.85 H new ATOM 0 HD21 LEU A 23 8.014 0.537 0.940 1.00 1.27 H new ATOM 0 HD22 LEU A 23 7.000 0.568 2.403 1.00 1.27 H new ATOM 0 HD23 LEU A 23 7.495 -0.988 1.695 1.00 1.27 H new ATOM 394 N LEU A 24 2.244 -2.582 1.771 1.00 0.77 N ATOM 395 CA LEU A 24 1.719 -3.907 2.138 1.00 0.85 C ATOM 396 C LEU A 24 0.850 -4.498 1.024 1.00 0.79 C ATOM 397 O LEU A 24 0.744 -5.720 0.900 1.00 0.83 O ATOM 398 CB LEU A 24 0.918 -3.887 3.451 1.00 0.91 C ATOM 399 CG LEU A 24 0.242 -2.572 3.837 1.00 1.22 C ATOM 400 CD1 LEU A 24 -0.945 -2.275 2.927 1.00 1.74 C ATOM 401 CD2 LEU A 24 -0.196 -2.633 5.288 1.00 1.80 C ATOM 0 H LEU A 24 1.892 -1.812 2.340 1.00 0.77 H new ATOM 0 HA LEU A 24 2.595 -4.539 2.285 1.00 0.85 H new ATOM 0 HB2 LEU A 24 0.149 -4.657 3.389 1.00 0.91 H new ATOM 0 HB3 LEU A 24 1.590 -4.172 4.261 1.00 0.91 H new ATOM 0 HG LEU A 24 0.960 -1.761 3.714 1.00 1.22 H new ATOM 0 HD11 LEU A 24 -1.406 -1.333 3.226 1.00 1.74 H new ATOM 0 HD12 LEU A 24 -0.602 -2.200 1.895 1.00 1.74 H new ATOM 0 HD13 LEU A 24 -1.676 -3.079 3.009 1.00 1.74 H new ATOM 0 HD21 LEU A 24 -0.678 -1.695 5.562 1.00 1.80 H new ATOM 0 HD22 LEU A 24 -0.899 -3.455 5.421 1.00 1.80 H new ATOM 0 HD23 LEU A 24 0.674 -2.793 5.924 1.00 1.80 H new ATOM 413 N HIS A 25 0.230 -3.630 0.216 1.00 0.72 N ATOM 414 CA HIS A 25 -0.625 -4.076 -0.885 1.00 0.70 C ATOM 415 C HIS A 25 0.150 -4.931 -1.887 1.00 0.73 C ATOM 416 O HIS A 25 -0.409 -5.855 -2.480 1.00 0.75 O ATOM 417 CB HIS A 25 -1.249 -2.876 -1.602 1.00 0.69 C ATOM 418 CG HIS A 25 -2.466 -2.338 -0.919 1.00 0.68 C ATOM 419 ND1 HIS A 25 -3.577 -3.093 -0.621 1.00 0.82 N ATOM 420 CD2 HIS A 25 -2.735 -1.084 -0.474 1.00 0.62 C ATOM 421 CE1 HIS A 25 -4.467 -2.294 -0.018 1.00 0.84 C ATOM 422 NE2 HIS A 25 -4.003 -1.066 0.095 1.00 0.72 N ATOM 0 H HIS A 25 0.306 -2.617 0.305 1.00 0.72 H new ATOM 0 HA HIS A 25 -1.417 -4.689 -0.454 1.00 0.70 H new ATOM 0 HB2 HIS A 25 -0.505 -2.083 -1.680 1.00 0.69 H new ATOM 0 HB3 HIS A 25 -1.512 -3.167 -2.619 1.00 0.69 H new ATOM 0 HD2 HIS A 25 -2.070 -0.236 -0.550 1.00 0.62 H new ATOM 0 HE1 HIS A 25 -5.438 -2.614 0.330 1.00 0.84 H new ATOM 0 HE2 HIS A 25 -4.477 -0.266 0.514 1.00 0.72 H new ATOM 430 N GLU A 26 1.438 -4.618 -2.072 1.00 0.80 N ATOM 431 CA GLU A 26 2.287 -5.363 -3.002 1.00 0.89 C ATOM 432 C GLU A 26 2.213 -6.866 -2.725 1.00 0.78 C ATOM 433 O GLU A 26 2.019 -7.664 -3.643 1.00 0.90 O ATOM 434 CB GLU A 26 3.739 -4.884 -2.902 1.00 1.15 C ATOM 435 CG GLU A 26 4.454 -4.816 -4.244 1.00 1.74 C ATOM 436 CD GLU A 26 4.603 -6.178 -4.899 1.00 2.61 C ATOM 437 OE1 GLU A 26 5.475 -6.957 -4.461 1.00 2.91 O ATOM 438 OE2 GLU A 26 3.846 -6.465 -5.851 1.00 3.48 O ATOM 0 H GLU A 26 1.912 -3.855 -1.590 1.00 0.80 H new ATOM 0 HA GLU A 26 1.922 -5.179 -4.012 1.00 0.89 H new ATOM 0 HB2 GLU A 26 3.756 -3.896 -2.441 1.00 1.15 H new ATOM 0 HB3 GLU A 26 4.289 -5.554 -2.241 1.00 1.15 H new ATOM 0 HG2 GLU A 26 3.902 -4.155 -4.912 1.00 1.74 H new ATOM 0 HG3 GLU A 26 5.441 -4.375 -4.103 1.00 1.74 H new ATOM 445 N ASN A 27 2.354 -7.239 -1.452 1.00 0.80 N ATOM 446 CA ASN A 27 2.289 -8.640 -1.050 1.00 0.85 C ATOM 447 C ASN A 27 0.902 -8.973 -0.500 1.00 0.76 C ATOM 448 O ASN A 27 0.653 -8.856 0.703 1.00 1.61 O ATOM 449 CB ASN A 27 3.366 -8.947 -0.002 1.00 1.35 C ATOM 450 CG ASN A 27 3.581 -10.437 0.193 1.00 1.93 C ATOM 451 OD1 ASN A 27 4.096 -11.121 -0.692 1.00 2.60 O ATOM 452 ND2 ASN A 27 3.188 -10.948 1.355 1.00 2.43 N ATOM 0 H ASN A 27 2.514 -6.588 -0.683 1.00 0.80 H new ATOM 0 HA ASN A 27 2.473 -9.260 -1.928 1.00 0.85 H new ATOM 0 HB2 ASN A 27 4.305 -8.484 -0.305 1.00 1.35 H new ATOM 0 HB3 ASN A 27 3.081 -8.497 0.949 1.00 1.35 H new ATOM 0 HD21 ASN A 27 3.309 -11.944 1.541 1.00 2.43 H new ATOM 0 HD22 ASN A 27 2.766 -10.345 2.061 1.00 2.43 H new ATOM 459 N LYS A 28 -0.001 -9.376 -1.393 1.00 0.98 N ATOM 460 CA LYS A 28 -1.368 -9.718 -1.008 1.00 1.34 C ATOM 461 C LYS A 28 -1.956 -10.769 -1.949 1.00 2.12 C ATOM 462 O LYS A 28 -1.995 -10.572 -3.165 1.00 2.87 O ATOM 463 CB LYS A 28 -2.247 -8.462 -1.013 1.00 1.96 C ATOM 464 CG LYS A 28 -2.872 -8.146 0.336 1.00 2.53 C ATOM 465 CD LYS A 28 -4.004 -7.140 0.202 1.00 3.45 C ATOM 466 CE LYS A 28 -4.417 -6.579 1.554 1.00 4.19 C ATOM 467 NZ LYS A 28 -5.863 -6.221 1.591 1.00 4.53 N ATOM 0 H LYS A 28 0.191 -9.474 -2.390 1.00 0.98 H new ATOM 0 HA LYS A 28 -1.343 -10.135 -0.001 1.00 1.34 H new ATOM 0 HB2 LYS A 28 -1.646 -7.611 -1.333 1.00 1.96 H new ATOM 0 HB3 LYS A 28 -3.040 -8.588 -1.750 1.00 1.96 H new ATOM 0 HG2 LYS A 28 -3.250 -9.063 0.787 1.00 2.53 H new ATOM 0 HG3 LYS A 28 -2.110 -7.751 1.008 1.00 2.53 H new ATOM 0 HD2 LYS A 28 -3.692 -6.325 -0.451 1.00 3.45 H new ATOM 0 HD3 LYS A 28 -4.862 -7.617 -0.272 1.00 3.45 H new ATOM 0 HE2 LYS A 28 -4.205 -7.313 2.331 1.00 4.19 H new ATOM 0 HE3 LYS A 28 -3.819 -5.696 1.778 1.00 4.19 H new ATOM 0 HZ1 LYS A 28 -6.103 -5.843 2.530 1.00 4.53 H new ATOM 0 HZ2 LYS A 28 -6.061 -5.502 0.867 1.00 4.53 H new ATOM 0 HZ3 LYS A 28 -6.435 -7.069 1.403 1.00 4.53 H new ATOM 481 N LYS A 29 -2.416 -11.882 -1.378 1.00 2.71 N ATOM 482 CA LYS A 29 -3.008 -12.963 -2.166 1.00 3.85 C ATOM 483 C LYS A 29 -4.534 -12.969 -2.043 1.00 4.78 C ATOM 484 O LYS A 29 -5.202 -13.350 -3.028 1.00 5.38 O ATOM 485 CB LYS A 29 -2.437 -14.321 -1.733 1.00 4.19 C ATOM 486 CG LYS A 29 -2.726 -14.684 -0.282 1.00 4.80 C ATOM 487 CD LYS A 29 -2.664 -16.187 -0.059 1.00 5.50 C ATOM 488 CE LYS A 29 -3.899 -16.887 -0.609 1.00 6.30 C ATOM 489 NZ LYS A 29 -4.297 -18.056 0.225 1.00 7.15 N ATOM 0 H LYS A 29 -2.390 -12.059 -0.374 1.00 2.71 H new ATOM 0 HA LYS A 29 -2.753 -12.790 -3.211 1.00 3.85 H new ATOM 0 HB2 LYS A 29 -2.846 -15.098 -2.379 1.00 4.19 H new ATOM 0 HB3 LYS A 29 -1.358 -14.315 -1.887 1.00 4.19 H new ATOM 0 HG2 LYS A 29 -2.005 -14.189 0.368 1.00 4.80 H new ATOM 0 HG3 LYS A 29 -3.713 -14.314 -0.003 1.00 4.80 H new ATOM 0 HD2 LYS A 29 -1.772 -16.590 -0.539 1.00 5.50 H new ATOM 0 HD3 LYS A 29 -2.573 -16.394 1.007 1.00 5.50 H new ATOM 0 HE2 LYS A 29 -4.726 -16.178 -0.658 1.00 6.30 H new ATOM 0 HE3 LYS A 29 -3.703 -17.219 -1.629 1.00 6.30 H new ATOM 0 HZ1 LYS A 29 -5.142 -18.503 -0.185 1.00 7.15 H new ATOM 0 HZ2 LYS A 29 -3.518 -18.745 0.251 1.00 7.15 H new ATOM 0 HZ3 LYS A 29 -4.509 -17.737 1.192 1.00 7.15 H new TER 503 LYS A 29