USER MOD reduce.3.24.130724 H: found=0, std=0, add=248, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 248 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 NoAdj-H: A 21 HIS HE2 : A 21 HIS NE2 : A 31 ZNZN :(H bumps) USER MOD NoAdj-H: A 26 HIS HE2 : A 26 HIS NE2 : A 31 ZNZN :(H bumps) USER MOD Set 1.1: A 15 SER OG : rot 180:sc= 0.544 USER MOD Set 1.2: A 19 LYS NZ :NH3+ -120:sc= 0.552 (180deg=-0.497) USER MOD Set 2.1: A 1 LYS N :NH3+ -150:sc= 0.669 (180deg=-0.21) USER MOD Set 2.2: A 3 TYR OH : rot 15:sc= 0.538 USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 27:sc= 0.377 USER MOD Single : A 4 GLN : amide:sc= -0.744 X(o=-0.74,f=-1.1) USER MOD Single : A 6 GLN : amide:sc= -0.115 X(o=-0.12,f=-0.094) USER MOD Single : A 7 TYR OH : rot 49:sc= 1.26 USER MOD Single : A 12 SER OG : rot 115:sc= 1.2 USER MOD Single : A 16 SER OG : rot 180:sc=0.000173 USER MOD Single : A 17 ASN : amide:sc= -0.567 K(o=-0.57,f=0) USER MOD Single : A 20 THR OG1 : rot 92:sc= 0.366 USER MOD Single : A 23 LYS NZ :NH3+ -104:sc= -0.947 (180deg=-2.72!) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 161:sc= -0.0702 (180deg=-0.51) USER MOD Single : A 27 SER OG : rot 90:sc= 0.128 USER MOD Single : A 28 LYS NZ :NH3+ 153:sc= -0.145 (180deg=-0.836) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -6.418 11.988 -1.044 1.00 0.00 N ATOM 2 CA LYS A 1 -7.714 11.281 -1.278 1.00 0.00 C ATOM 3 C LYS A 1 -7.712 9.999 -0.435 1.00 0.00 C ATOM 4 O LYS A 1 -6.900 9.854 0.456 1.00 0.00 O ATOM 5 CB LYS A 1 -7.870 10.923 -2.782 1.00 0.00 C ATOM 6 CG LYS A 1 -7.741 12.196 -3.637 1.00 0.00 C ATOM 7 CD LYS A 1 -7.945 11.832 -5.120 1.00 0.00 C ATOM 8 CE LYS A 1 -7.746 13.086 -5.987 1.00 0.00 C ATOM 9 NZ LYS A 1 -7.926 12.746 -7.426 1.00 0.00 N ATOM 0 H1 LYS A 1 -6.558 13.013 -1.149 1.00 0.00 H new ATOM 0 H2 LYS A 1 -6.079 11.782 -0.083 1.00 0.00 H new ATOM 0 H3 LYS A 1 -5.714 11.662 -1.737 1.00 0.00 H new ATOM 0 HA LYS A 1 -8.547 11.924 -0.994 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.109 10.199 -3.074 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -8.839 10.454 -2.955 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.481 12.934 -3.326 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -6.760 12.648 -3.493 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -7.239 11.056 -5.416 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.945 11.427 -5.272 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -8.460 13.857 -5.695 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -6.749 13.496 -5.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -7.790 13.600 -8.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -7.229 12.026 -7.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -8.886 12.375 -7.578 1.00 0.00 H new ATOM 25 N THR A 2 -8.619 9.104 -0.737 1.00 0.00 N ATOM 26 CA THR A 2 -8.703 7.814 0.016 1.00 0.00 C ATOM 27 C THR A 2 -8.095 6.750 -0.895 1.00 0.00 C ATOM 28 O THR A 2 -8.485 6.596 -2.036 1.00 0.00 O ATOM 29 CB THR A 2 -10.178 7.478 0.325 1.00 0.00 C ATOM 30 OG1 THR A 2 -10.875 7.608 -0.909 1.00 0.00 O ATOM 31 CG2 THR A 2 -10.784 8.516 1.284 1.00 0.00 C ATOM 0 H THR A 2 -9.311 9.212 -1.479 1.00 0.00 H new ATOM 0 HA THR A 2 -8.173 7.869 0.967 1.00 0.00 H new ATOM 0 HB THR A 2 -10.250 6.486 0.772 1.00 0.00 H new ATOM 0 HG1 THR A 2 -10.259 7.439 -1.652 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.824 8.260 1.488 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.222 8.521 2.218 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.737 9.505 0.827 1.00 0.00 H new ATOM 39 N TYR A 3 -7.141 6.054 -0.333 1.00 0.00 N ATOM 40 CA TYR A 3 -6.412 4.975 -1.053 1.00 0.00 C ATOM 41 C TYR A 3 -6.562 3.653 -0.288 1.00 0.00 C ATOM 42 O TYR A 3 -6.629 3.650 0.926 1.00 0.00 O ATOM 43 CB TYR A 3 -4.945 5.399 -1.129 1.00 0.00 C ATOM 44 CG TYR A 3 -4.836 6.844 -1.665 1.00 0.00 C ATOM 45 CD1 TYR A 3 -5.208 7.166 -2.957 1.00 0.00 C ATOM 46 CD2 TYR A 3 -4.364 7.852 -0.841 1.00 0.00 C ATOM 47 CE1 TYR A 3 -5.111 8.465 -3.412 1.00 0.00 C ATOM 48 CE2 TYR A 3 -4.266 9.150 -1.299 1.00 0.00 C ATOM 49 CZ TYR A 3 -4.642 9.468 -2.589 1.00 0.00 C ATOM 50 OH TYR A 3 -4.547 10.766 -3.051 1.00 0.00 O ATOM 0 H TYR A 3 -6.830 6.197 0.628 1.00 0.00 H new ATOM 0 HA TYR A 3 -6.812 4.823 -2.056 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.488 5.334 -0.141 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.395 4.719 -1.780 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -5.578 6.394 -3.616 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -4.069 7.620 0.172 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -5.406 8.699 -4.424 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.892 9.923 -0.644 1.00 0.00 H new ATOM 0 HH TYR A 3 -5.063 10.857 -3.879 1.00 0.00 H new ATOM 60 N GLN A 4 -6.595 2.577 -1.033 1.00 0.00 N ATOM 61 CA GLN A 4 -6.741 1.211 -0.436 1.00 0.00 C ATOM 62 C GLN A 4 -5.516 0.342 -0.763 1.00 0.00 C ATOM 63 O GLN A 4 -4.873 0.512 -1.781 1.00 0.00 O ATOM 64 CB GLN A 4 -8.063 0.607 -1.010 1.00 0.00 C ATOM 65 CG GLN A 4 -8.195 -0.922 -0.776 1.00 0.00 C ATOM 66 CD GLN A 4 -8.071 -1.300 0.708 1.00 0.00 C ATOM 67 OE1 GLN A 4 -7.377 -2.229 1.067 1.00 0.00 O ATOM 68 NE2 GLN A 4 -8.724 -0.624 1.609 1.00 0.00 N ATOM 0 H GLN A 4 -6.526 2.587 -2.051 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.795 1.255 0.652 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.913 1.112 -0.552 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -8.111 0.809 -2.080 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -9.158 -1.263 -1.156 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.425 -1.442 -1.346 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -9.313 0.161 1.330 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -8.646 -0.879 2.594 1.00 0.00 H new ATOM 77 N CYS A 5 -5.249 -0.573 0.135 1.00 0.00 N ATOM 78 CA CYS A 5 -4.099 -1.518 -0.009 1.00 0.00 C ATOM 79 C CYS A 5 -4.527 -2.715 -0.876 1.00 0.00 C ATOM 80 O CYS A 5 -5.703 -2.989 -1.009 1.00 0.00 O ATOM 81 CB CYS A 5 -3.703 -1.963 1.405 1.00 0.00 C ATOM 82 SG CYS A 5 -2.372 -3.177 1.575 1.00 0.00 S ATOM 0 H CYS A 5 -5.796 -0.708 0.985 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.247 -1.047 -0.500 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.417 -1.074 1.967 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.591 -2.372 1.887 1.00 0.00 H new ATOM 87 N GLN A 6 -3.560 -3.397 -1.440 1.00 0.00 N ATOM 88 CA GLN A 6 -3.867 -4.582 -2.311 1.00 0.00 C ATOM 89 C GLN A 6 -3.280 -5.862 -1.705 1.00 0.00 C ATOM 90 O GLN A 6 -2.784 -6.728 -2.403 1.00 0.00 O ATOM 91 CB GLN A 6 -3.271 -4.306 -3.717 1.00 0.00 C ATOM 92 CG GLN A 6 -3.893 -3.025 -4.324 1.00 0.00 C ATOM 93 CD GLN A 6 -5.412 -3.194 -4.491 1.00 0.00 C ATOM 94 OE1 GLN A 6 -5.879 -4.031 -5.239 1.00 0.00 O ATOM 95 NE2 GLN A 6 -6.215 -2.420 -3.814 1.00 0.00 N ATOM 0 H GLN A 6 -2.568 -3.186 -1.336 1.00 0.00 H new ATOM 0 HA GLN A 6 -4.944 -4.728 -2.388 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -2.189 -4.194 -3.645 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -3.460 -5.156 -4.373 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -3.684 -2.171 -3.679 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -3.436 -2.814 -5.291 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -5.833 -1.715 -3.184 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -7.225 -2.520 -3.915 1.00 0.00 H new ATOM 104 N TYR A 7 -3.364 -5.927 -0.403 1.00 0.00 N ATOM 105 CA TYR A 7 -2.841 -7.109 0.351 1.00 0.00 C ATOM 106 C TYR A 7 -3.778 -7.430 1.520 1.00 0.00 C ATOM 107 O TYR A 7 -4.273 -8.533 1.645 1.00 0.00 O ATOM 108 CB TYR A 7 -1.453 -6.780 0.881 1.00 0.00 C ATOM 109 CG TYR A 7 -0.497 -6.414 -0.264 1.00 0.00 C ATOM 110 CD1 TYR A 7 0.220 -7.381 -0.946 1.00 0.00 C ATOM 111 CD2 TYR A 7 -0.342 -5.091 -0.621 1.00 0.00 C ATOM 112 CE1 TYR A 7 1.079 -7.020 -1.966 1.00 0.00 C ATOM 113 CE2 TYR A 7 0.509 -4.736 -1.636 1.00 0.00 C ATOM 114 CZ TYR A 7 1.227 -5.696 -2.316 1.00 0.00 C ATOM 115 OH TYR A 7 2.082 -5.315 -3.325 1.00 0.00 O ATOM 0 H TYR A 7 -3.779 -5.201 0.181 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.788 -7.975 -0.309 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.516 -5.951 1.585 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.058 -7.635 1.430 1.00 0.00 H new ATOM 0 HD1 TYR A 7 0.108 -8.422 -0.680 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.896 -4.327 -0.096 1.00 0.00 H new ATOM 0 HE1 TYR A 7 1.638 -7.780 -2.492 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.617 -3.696 -1.905 1.00 0.00 H new ATOM 0 HH TYR A 7 1.920 -5.868 -4.118 1.00 0.00 H new ATOM 125 N CYS A 8 -3.979 -6.423 2.337 1.00 0.00 N ATOM 126 CA CYS A 8 -4.858 -6.536 3.543 1.00 0.00 C ATOM 127 C CYS A 8 -6.071 -5.595 3.410 1.00 0.00 C ATOM 128 O CYS A 8 -6.521 -5.321 2.315 1.00 0.00 O ATOM 129 CB CYS A 8 -4.005 -6.184 4.786 1.00 0.00 C ATOM 130 SG CYS A 8 -3.481 -4.462 4.984 1.00 0.00 S ATOM 0 H CYS A 8 -3.558 -5.502 2.213 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.247 -7.549 3.642 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.572 -6.467 5.673 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.111 -6.807 4.767 1.00 0.00 H new ATOM 135 N GLU A 9 -6.560 -5.130 4.535 1.00 0.00 N ATOM 136 CA GLU A 9 -7.740 -4.212 4.569 1.00 0.00 C ATOM 137 C GLU A 9 -7.278 -2.756 4.568 1.00 0.00 C ATOM 138 O GLU A 9 -7.963 -1.918 4.022 1.00 0.00 O ATOM 139 CB GLU A 9 -8.573 -4.485 5.847 1.00 0.00 C ATOM 140 CG GLU A 9 -9.239 -5.891 5.856 1.00 0.00 C ATOM 141 CD GLU A 9 -8.205 -7.035 5.847 1.00 0.00 C ATOM 142 OE1 GLU A 9 -7.755 -7.367 6.932 1.00 0.00 O ATOM 143 OE2 GLU A 9 -7.913 -7.513 4.763 1.00 0.00 O ATOM 0 H GLU A 9 -6.179 -5.355 5.454 1.00 0.00 H new ATOM 0 HA GLU A 9 -8.351 -4.392 3.685 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -7.928 -4.390 6.720 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -9.347 -3.723 5.938 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -9.871 -5.984 6.739 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -9.889 -5.987 4.987 1.00 0.00 H new ATOM 150 N PHE A 10 -6.147 -2.524 5.185 1.00 0.00 N ATOM 151 CA PHE A 10 -5.522 -1.159 5.295 1.00 0.00 C ATOM 152 C PHE A 10 -6.036 -0.133 4.263 1.00 0.00 C ATOM 153 O PHE A 10 -5.839 -0.280 3.072 1.00 0.00 O ATOM 154 CB PHE A 10 -3.987 -1.290 5.138 1.00 0.00 C ATOM 155 CG PHE A 10 -3.304 0.058 5.461 1.00 0.00 C ATOM 156 CD1 PHE A 10 -2.983 0.372 6.769 1.00 0.00 C ATOM 157 CD2 PHE A 10 -3.014 0.974 4.463 1.00 0.00 C ATOM 158 CE1 PHE A 10 -2.387 1.575 7.077 1.00 0.00 C ATOM 159 CE2 PHE A 10 -2.416 2.182 4.772 1.00 0.00 C ATOM 160 CZ PHE A 10 -2.105 2.481 6.079 1.00 0.00 C ATOM 0 H PHE A 10 -5.603 -3.257 5.640 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.805 -0.779 6.277 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.610 -2.066 5.804 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -3.742 -1.596 4.121 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.202 -0.333 7.557 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.257 0.743 3.436 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -2.141 1.808 8.102 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -2.193 2.891 3.988 1.00 0.00 H new ATOM 0 HZ PHE A 10 -1.640 3.425 6.322 1.00 0.00 H new ATOM 170 N ARG A 11 -6.694 0.866 4.780 1.00 0.00 N ATOM 171 CA ARG A 11 -7.262 1.966 3.946 1.00 0.00 C ATOM 172 C ARG A 11 -6.726 3.218 4.633 1.00 0.00 C ATOM 173 O ARG A 11 -6.828 3.329 5.840 1.00 0.00 O ATOM 174 CB ARG A 11 -8.839 1.919 3.966 1.00 0.00 C ATOM 175 CG ARG A 11 -9.497 2.168 5.357 1.00 0.00 C ATOM 176 CD ARG A 11 -9.368 0.952 6.304 1.00 0.00 C ATOM 177 NE ARG A 11 -9.668 1.420 7.691 1.00 0.00 N ATOM 178 CZ ARG A 11 -8.754 1.340 8.624 1.00 0.00 C ATOM 179 NH1 ARG A 11 -7.586 1.892 8.428 1.00 0.00 N ATOM 180 NH2 ARG A 11 -9.036 0.709 9.731 1.00 0.00 N ATOM 0 H ARG A 11 -6.868 0.970 5.780 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.986 1.910 2.893 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -9.217 2.664 3.266 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -9.161 0.944 3.600 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -9.033 3.037 5.823 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -10.552 2.405 5.218 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -10.060 0.163 6.009 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -8.364 0.532 6.251 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.587 1.803 7.911 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -7.393 2.380 7.553 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -6.867 1.835 9.150 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -9.956 0.288 9.858 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -8.336 0.637 10.469 1.00 0.00 H new ATOM 194 N SER A 12 -6.175 4.111 3.856 1.00 0.00 N ATOM 195 CA SER A 12 -5.608 5.373 4.429 1.00 0.00 C ATOM 196 C SER A 12 -5.768 6.549 3.479 1.00 0.00 C ATOM 197 O SER A 12 -6.146 6.379 2.340 1.00 0.00 O ATOM 198 CB SER A 12 -4.119 5.097 4.750 1.00 0.00 C ATOM 199 OG SER A 12 -4.146 4.282 5.913 1.00 0.00 O ATOM 0 H SER A 12 -6.091 4.023 2.843 1.00 0.00 H new ATOM 0 HA SER A 12 -6.148 5.653 5.333 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.623 4.590 3.922 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.574 6.024 4.929 1.00 0.00 H new ATOM 0 HG SER A 12 -3.790 3.395 5.699 1.00 0.00 H new ATOM 205 N ALA A 13 -5.474 7.717 3.987 1.00 0.00 N ATOM 206 CA ALA A 13 -5.578 8.957 3.161 1.00 0.00 C ATOM 207 C ALA A 13 -4.226 9.684 3.213 1.00 0.00 C ATOM 208 O ALA A 13 -4.153 10.896 3.139 1.00 0.00 O ATOM 209 CB ALA A 13 -6.701 9.836 3.740 1.00 0.00 C ATOM 0 H ALA A 13 -5.164 7.866 4.947 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.815 8.726 2.123 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.791 10.747 3.149 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.643 9.289 3.710 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -6.465 10.095 4.772 1.00 0.00 H new ATOM 215 N ASP A 14 -3.192 8.889 3.340 1.00 0.00 N ATOM 216 CA ASP A 14 -1.795 9.410 3.407 1.00 0.00 C ATOM 217 C ASP A 14 -1.009 8.614 2.371 1.00 0.00 C ATOM 218 O ASP A 14 -0.348 7.657 2.710 1.00 0.00 O ATOM 219 CB ASP A 14 -1.227 9.180 4.829 1.00 0.00 C ATOM 220 CG ASP A 14 0.066 9.989 5.052 1.00 0.00 C ATOM 221 OD1 ASP A 14 0.968 9.816 4.257 1.00 0.00 O ATOM 222 OD2 ASP A 14 0.082 10.736 6.016 1.00 0.00 O ATOM 0 H ASP A 14 -3.263 7.873 3.401 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.739 10.479 3.204 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.971 9.468 5.571 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.025 8.119 4.975 1.00 0.00 H new ATOM 227 N SER A 15 -1.112 9.012 1.129 1.00 0.00 N ATOM 228 CA SER A 15 -0.379 8.304 0.027 1.00 0.00 C ATOM 229 C SER A 15 1.037 7.889 0.460 1.00 0.00 C ATOM 230 O SER A 15 1.399 6.735 0.331 1.00 0.00 O ATOM 231 CB SER A 15 -0.339 9.251 -1.186 1.00 0.00 C ATOM 232 OG SER A 15 0.258 8.487 -2.223 1.00 0.00 O ATOM 0 H SER A 15 -1.677 9.805 0.825 1.00 0.00 H new ATOM 0 HA SER A 15 -0.897 7.380 -0.231 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.340 9.581 -1.464 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.243 10.147 -0.969 1.00 0.00 H new ATOM 0 HG SER A 15 0.316 9.030 -3.037 1.00 0.00 H new ATOM 238 N SER A 16 1.789 8.840 0.959 1.00 0.00 N ATOM 239 CA SER A 16 3.185 8.555 1.420 1.00 0.00 C ATOM 240 C SER A 16 3.169 7.325 2.344 1.00 0.00 C ATOM 241 O SER A 16 3.874 6.358 2.109 1.00 0.00 O ATOM 242 CB SER A 16 3.735 9.773 2.189 1.00 0.00 C ATOM 243 OG SER A 16 3.621 10.862 1.281 1.00 0.00 O ATOM 0 H SER A 16 1.493 9.810 1.068 1.00 0.00 H new ATOM 0 HA SER A 16 3.823 8.358 0.558 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.164 9.956 3.099 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.771 9.616 2.489 1.00 0.00 H new ATOM 0 HG SER A 16 3.954 11.679 1.707 1.00 0.00 H new ATOM 249 N ASN A 17 2.347 7.401 3.366 1.00 0.00 N ATOM 250 CA ASN A 17 2.233 6.280 4.340 1.00 0.00 C ATOM 251 C ASN A 17 1.844 4.979 3.635 1.00 0.00 C ATOM 252 O ASN A 17 2.457 3.962 3.864 1.00 0.00 O ATOM 253 CB ASN A 17 1.167 6.626 5.376 1.00 0.00 C ATOM 254 CG ASN A 17 1.106 5.616 6.533 1.00 0.00 C ATOM 255 OD1 ASN A 17 0.072 5.432 7.143 1.00 0.00 O ATOM 256 ND2 ASN A 17 2.168 4.944 6.886 1.00 0.00 N ATOM 0 H ASN A 17 1.747 8.202 3.564 1.00 0.00 H new ATOM 0 HA ASN A 17 3.201 6.138 4.821 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.367 7.619 5.778 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.194 6.670 4.887 1.00 0.00 H new ATOM 0 HD21 ASN A 17 2.118 4.281 7.660 1.00 0.00 H new ATOM 0 HD22 ASN A 17 3.048 5.082 6.388 1.00 0.00 H new ATOM 263 N LEU A 18 0.839 5.038 2.799 1.00 0.00 N ATOM 264 CA LEU A 18 0.390 3.812 2.070 1.00 0.00 C ATOM 265 C LEU A 18 1.507 3.117 1.289 1.00 0.00 C ATOM 266 O LEU A 18 1.671 1.921 1.417 1.00 0.00 O ATOM 267 CB LEU A 18 -0.767 4.211 1.119 1.00 0.00 C ATOM 268 CG LEU A 18 -1.214 3.004 0.234 1.00 0.00 C ATOM 269 CD1 LEU A 18 -1.648 1.796 1.103 1.00 0.00 C ATOM 270 CD2 LEU A 18 -2.413 3.433 -0.618 1.00 0.00 C ATOM 0 H LEU A 18 0.309 5.884 2.589 1.00 0.00 H new ATOM 0 HA LEU A 18 0.059 3.086 2.812 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.614 4.570 1.704 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.448 5.035 0.480 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.369 2.707 -0.387 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.953 0.973 0.456 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.812 1.477 1.726 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.484 2.087 1.739 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.734 2.598 -1.241 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.233 3.736 0.034 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.126 4.271 -1.254 1.00 0.00 H new ATOM 282 N LYS A 19 2.250 3.847 0.494 1.00 0.00 N ATOM 283 CA LYS A 19 3.347 3.166 -0.266 1.00 0.00 C ATOM 284 C LYS A 19 4.259 2.493 0.753 1.00 0.00 C ATOM 285 O LYS A 19 4.560 1.330 0.606 1.00 0.00 O ATOM 286 CB LYS A 19 4.194 4.166 -1.084 1.00 0.00 C ATOM 287 CG LYS A 19 3.316 5.097 -1.932 1.00 0.00 C ATOM 288 CD LYS A 19 4.222 5.858 -2.933 1.00 0.00 C ATOM 289 CE LYS A 19 3.464 7.046 -3.537 1.00 0.00 C ATOM 290 NZ LYS A 19 3.233 8.077 -2.484 1.00 0.00 N ATOM 0 H LYS A 19 2.152 4.851 0.340 1.00 0.00 H new ATOM 0 HA LYS A 19 2.901 2.455 -0.962 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.807 4.761 -0.408 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.876 3.618 -1.734 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.562 4.521 -2.468 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.784 5.802 -1.292 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.120 6.210 -2.426 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.547 5.184 -3.726 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.035 7.474 -4.361 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.512 6.712 -3.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.211 8.230 -2.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.640 7.751 -1.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.687 8.969 -2.766 1.00 0.00 H new ATOM 304 N THR A 20 4.674 3.235 1.753 1.00 0.00 N ATOM 305 CA THR A 20 5.566 2.652 2.805 1.00 0.00 C ATOM 306 C THR A 20 4.931 1.343 3.296 1.00 0.00 C ATOM 307 O THR A 20 5.562 0.307 3.245 1.00 0.00 O ATOM 308 CB THR A 20 5.702 3.663 3.965 1.00 0.00 C ATOM 309 OG1 THR A 20 6.186 4.850 3.344 1.00 0.00 O ATOM 310 CG2 THR A 20 6.811 3.244 4.950 1.00 0.00 C ATOM 0 H THR A 20 4.434 4.217 1.886 1.00 0.00 H new ATOM 0 HA THR A 20 6.560 2.446 2.408 1.00 0.00 H new ATOM 0 HB THR A 20 4.756 3.754 4.499 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.429 5.415 3.083 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.880 3.977 5.754 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.574 2.266 5.370 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.764 3.192 4.424 1.00 0.00 H new ATOM 318 N HIS A 21 3.705 1.447 3.756 1.00 0.00 N ATOM 319 CA HIS A 21 2.926 0.281 4.268 1.00 0.00 C ATOM 320 C HIS A 21 3.145 -0.911 3.318 1.00 0.00 C ATOM 321 O HIS A 21 3.627 -1.944 3.730 1.00 0.00 O ATOM 322 CB HIS A 21 1.438 0.713 4.339 1.00 0.00 C ATOM 323 CG HIS A 21 0.556 -0.474 4.696 1.00 0.00 C ATOM 324 ND1 HIS A 21 0.283 -0.903 5.886 1.00 0.00 N ATOM 325 CD2 HIS A 21 -0.113 -1.332 3.851 1.00 0.00 C ATOM 326 CE1 HIS A 21 -0.489 -1.940 5.804 1.00 0.00 C ATOM 327 NE2 HIS A 21 -0.752 -2.236 4.555 1.00 0.00 N ATOM 0 H HIS A 21 3.197 2.330 3.797 1.00 0.00 H new ATOM 0 HA HIS A 21 3.247 -0.030 5.262 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.317 1.501 5.083 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.128 1.129 3.381 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.623 -0.489 6.754 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.112 -1.270 2.773 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.867 -2.489 6.654 1.00 0.00 H new ATOM 335 N ILE A 22 2.797 -0.748 2.065 1.00 0.00 N ATOM 336 CA ILE A 22 2.987 -1.862 1.091 1.00 0.00 C ATOM 337 C ILE A 22 4.430 -2.409 1.083 1.00 0.00 C ATOM 338 O ILE A 22 4.605 -3.605 1.022 1.00 0.00 O ATOM 339 CB ILE A 22 2.587 -1.348 -0.328 1.00 0.00 C ATOM 340 CG1 ILE A 22 1.051 -1.077 -0.328 1.00 0.00 C ATOM 341 CG2 ILE A 22 2.969 -2.414 -1.394 1.00 0.00 C ATOM 342 CD1 ILE A 22 0.585 -0.468 -1.663 1.00 0.00 C ATOM 0 H ILE A 22 2.392 0.104 1.678 1.00 0.00 H new ATOM 0 HA ILE A 22 2.351 -2.694 1.392 1.00 0.00 H new ATOM 0 HB ILE A 22 3.116 -0.427 -0.573 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.516 -2.009 -0.146 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.800 -0.401 0.489 1.00 0.00 H new ATOM 0 HG21 ILE A 22 2.689 -2.055 -2.384 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.044 -2.591 -1.362 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.442 -3.344 -1.183 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.490 -0.292 -1.627 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.102 0.477 -1.832 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.813 -1.157 -2.476 1.00 0.00 H new ATOM 354 N LYS A 23 5.421 -1.558 1.154 1.00 0.00 N ATOM 355 CA LYS A 23 6.838 -2.048 1.136 1.00 0.00 C ATOM 356 C LYS A 23 7.425 -2.499 2.487 1.00 0.00 C ATOM 357 O LYS A 23 8.460 -3.137 2.494 1.00 0.00 O ATOM 358 CB LYS A 23 7.704 -0.919 0.525 1.00 0.00 C ATOM 359 CG LYS A 23 7.194 -0.548 -0.901 1.00 0.00 C ATOM 360 CD LYS A 23 7.314 -1.756 -1.872 1.00 0.00 C ATOM 361 CE LYS A 23 6.720 -1.405 -3.251 1.00 0.00 C ATOM 362 NZ LYS A 23 5.262 -1.122 -3.129 1.00 0.00 N ATOM 0 H LYS A 23 5.314 -0.546 1.224 1.00 0.00 H new ATOM 0 HA LYS A 23 6.844 -2.963 0.543 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.672 -0.040 1.169 1.00 0.00 H new ATOM 0 HB3 LYS A 23 8.745 -1.239 0.473 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.155 -0.224 -0.846 1.00 0.00 H new ATOM 0 HG3 LYS A 23 7.770 0.292 -1.289 1.00 0.00 H new ATOM 0 HD2 LYS A 23 8.361 -2.038 -1.982 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.794 -2.618 -1.455 1.00 0.00 H new ATOM 0 HE2 LYS A 23 7.233 -0.537 -3.665 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.880 -2.230 -3.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 4.720 -1.935 -3.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.023 -0.957 -2.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.025 -0.276 -3.686 1.00 0.00 H new ATOM 376 N THR A 24 6.775 -2.177 3.577 1.00 0.00 N ATOM 377 CA THR A 24 7.281 -2.580 4.932 1.00 0.00 C ATOM 378 C THR A 24 6.389 -3.680 5.549 1.00 0.00 C ATOM 379 O THR A 24 6.790 -4.355 6.477 1.00 0.00 O ATOM 380 CB THR A 24 7.316 -1.307 5.825 1.00 0.00 C ATOM 381 OG1 THR A 24 7.952 -1.722 7.026 1.00 0.00 O ATOM 382 CG2 THR A 24 5.927 -0.856 6.297 1.00 0.00 C ATOM 0 H THR A 24 5.904 -1.646 3.589 1.00 0.00 H new ATOM 0 HA THR A 24 8.283 -3.001 4.852 1.00 0.00 H new ATOM 0 HB THR A 24 7.787 -0.505 5.257 1.00 0.00 H new ATOM 0 HG1 THR A 24 8.012 -0.963 7.644 1.00 0.00 H new ATOM 0 HG21 THR A 24 6.025 0.037 6.915 1.00 0.00 H new ATOM 0 HG22 THR A 24 5.304 -0.632 5.431 1.00 0.00 H new ATOM 0 HG23 THR A 24 5.465 -1.652 6.880 1.00 0.00 H new ATOM 390 N LYS A 25 5.205 -3.813 5.004 1.00 0.00 N ATOM 391 CA LYS A 25 4.202 -4.823 5.461 1.00 0.00 C ATOM 392 C LYS A 25 4.051 -5.902 4.390 1.00 0.00 C ATOM 393 O LYS A 25 3.973 -7.074 4.706 1.00 0.00 O ATOM 394 CB LYS A 25 2.816 -4.164 5.674 1.00 0.00 C ATOM 395 CG LYS A 25 2.866 -3.028 6.720 1.00 0.00 C ATOM 396 CD LYS A 25 3.354 -3.542 8.096 1.00 0.00 C ATOM 397 CE LYS A 25 3.306 -2.390 9.122 1.00 0.00 C ATOM 398 NZ LYS A 25 1.904 -1.913 9.306 1.00 0.00 N ATOM 0 H LYS A 25 4.881 -3.237 4.227 1.00 0.00 H new ATOM 0 HA LYS A 25 4.551 -5.250 6.401 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.455 -3.767 4.725 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.101 -4.921 5.996 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.531 -2.239 6.369 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.875 -2.587 6.826 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.727 -4.368 8.431 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.370 -3.927 8.013 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.710 -2.728 10.076 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.935 -1.567 8.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.831 -1.386 10.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.642 -1.291 8.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.260 -2.729 9.332 1.00 0.00 H new ATOM 412 N HIS A 26 4.011 -5.466 3.155 1.00 0.00 N ATOM 413 CA HIS A 26 3.858 -6.416 2.014 1.00 0.00 C ATOM 414 C HIS A 26 5.081 -6.400 1.066 1.00 0.00 C ATOM 415 O HIS A 26 6.136 -6.861 1.457 1.00 0.00 O ATOM 416 CB HIS A 26 2.562 -6.007 1.299 1.00 0.00 C ATOM 417 CG HIS A 26 1.407 -5.897 2.291 1.00 0.00 C ATOM 418 ND1 HIS A 26 0.993 -6.824 3.093 1.00 0.00 N ATOM 419 CD2 HIS A 26 0.568 -4.831 2.525 1.00 0.00 C ATOM 420 CE1 HIS A 26 -0.022 -6.390 3.775 1.00 0.00 C ATOM 421 NE2 HIS A 26 -0.314 -5.155 3.446 1.00 0.00 N ATOM 0 H HIS A 26 4.079 -4.484 2.888 1.00 0.00 H new ATOM 0 HA HIS A 26 3.803 -7.446 2.368 1.00 0.00 H new ATOM 0 HB2 HIS A 26 2.706 -5.052 0.794 1.00 0.00 H new ATOM 0 HB3 HIS A 26 2.318 -6.740 0.530 1.00 0.00 H new ATOM 0 HD1 HIS A 26 1.402 -7.755 3.176 1.00 0.00 H new ATOM 0 HD2 HIS A 26 0.625 -3.874 2.028 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -0.555 -6.969 4.515 1.00 0.00 H new ATOM 429 N SER A 27 4.868 -5.871 -0.122 1.00 0.00 N ATOM 430 CA SER A 27 5.844 -5.708 -1.259 1.00 0.00 C ATOM 431 C SER A 27 5.441 -6.650 -2.400 1.00 0.00 C ATOM 432 O SER A 27 4.578 -7.485 -2.213 1.00 0.00 O ATOM 433 CB SER A 27 7.309 -6.062 -0.867 1.00 0.00 C ATOM 434 OG SER A 27 7.642 -5.127 0.150 1.00 0.00 O ATOM 0 H SER A 27 3.948 -5.506 -0.369 1.00 0.00 H new ATOM 0 HA SER A 27 5.810 -4.658 -1.549 1.00 0.00 H new ATOM 0 HB2 SER A 27 7.386 -7.087 -0.504 1.00 0.00 H new ATOM 0 HB3 SER A 27 7.980 -5.975 -1.721 1.00 0.00 H new ATOM 0 HG SER A 27 7.407 -5.499 1.026 1.00 0.00 H new ATOM 440 N LYS A 28 6.104 -6.454 -3.521 1.00 0.00 N ATOM 441 CA LYS A 28 5.952 -7.207 -4.820 1.00 0.00 C ATOM 442 C LYS A 28 5.461 -6.263 -5.924 1.00 0.00 C ATOM 443 O LYS A 28 6.176 -6.023 -6.878 1.00 0.00 O ATOM 444 CB LYS A 28 4.947 -8.419 -4.685 1.00 0.00 C ATOM 445 CG LYS A 28 4.692 -9.107 -6.051 1.00 0.00 C ATOM 446 CD LYS A 28 5.998 -9.757 -6.572 1.00 0.00 C ATOM 447 CE LYS A 28 5.814 -10.190 -8.036 1.00 0.00 C ATOM 448 NZ LYS A 28 5.547 -8.994 -8.889 1.00 0.00 N ATOM 0 H LYS A 28 6.816 -5.727 -3.589 1.00 0.00 H new ATOM 0 HA LYS A 28 6.933 -7.606 -5.079 1.00 0.00 H new ATOM 0 HB2 LYS A 28 5.348 -9.147 -3.980 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.002 -8.064 -4.274 1.00 0.00 H new ATOM 0 HG2 LYS A 28 3.916 -9.865 -5.946 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.327 -8.376 -6.773 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.824 -9.050 -6.493 1.00 0.00 H new ATOM 0 HD3 LYS A 28 6.257 -10.619 -5.957 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.708 -10.706 -8.387 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.987 -10.896 -8.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.867 -9.182 -9.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.527 -8.792 -8.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 6.061 -8.174 -8.508 1.00 0.00 H new ATOM 462 N GLU A 29 4.266 -5.766 -5.764 1.00 0.00 N ATOM 463 CA GLU A 29 3.674 -4.825 -6.773 1.00 0.00 C ATOM 464 C GLU A 29 3.085 -3.596 -6.053 1.00 0.00 C ATOM 465 O GLU A 29 3.642 -3.156 -5.063 1.00 0.00 O ATOM 466 CB GLU A 29 2.563 -5.564 -7.629 1.00 0.00 C ATOM 467 CG GLU A 29 1.274 -6.007 -6.876 1.00 0.00 C ATOM 468 CD GLU A 29 1.467 -7.354 -6.168 1.00 0.00 C ATOM 469 OE1 GLU A 29 1.995 -7.329 -5.073 1.00 0.00 O ATOM 470 OE2 GLU A 29 1.074 -8.344 -6.764 1.00 0.00 O ATOM 0 H GLU A 29 3.662 -5.971 -4.968 1.00 0.00 H new ATOM 0 HA GLU A 29 4.456 -4.489 -7.454 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.269 -4.905 -8.446 1.00 0.00 H new ATOM 0 HB3 GLU A 29 3.014 -6.448 -8.080 1.00 0.00 H new ATOM 0 HG2 GLU A 29 1.000 -5.247 -6.144 1.00 0.00 H new ATOM 0 HG3 GLU A 29 0.447 -6.082 -7.582 1.00 0.00 H new ATOM 477 N LYS A 30 1.993 -3.065 -6.552 1.00 0.00 N ATOM 478 CA LYS A 30 1.355 -1.867 -5.914 1.00 0.00 C ATOM 479 C LYS A 30 0.166 -2.324 -5.069 1.00 0.00 C ATOM 480 O LYS A 30 0.249 -3.316 -4.376 1.00 0.00 O ATOM 481 CB LYS A 30 0.869 -0.891 -7.010 1.00 0.00 C ATOM 482 CG LYS A 30 -0.245 -1.530 -7.882 1.00 0.00 C ATOM 483 CD LYS A 30 -0.831 -0.448 -8.814 1.00 0.00 C ATOM 484 CE LYS A 30 -2.074 -1.008 -9.527 1.00 0.00 C ATOM 485 NZ LYS A 30 -2.709 0.066 -10.343 1.00 0.00 N ATOM 0 H LYS A 30 1.512 -3.413 -7.381 1.00 0.00 H new ATOM 0 HA LYS A 30 2.082 -1.359 -5.280 1.00 0.00 H new ATOM 0 HB2 LYS A 30 0.493 0.021 -6.547 1.00 0.00 H new ATOM 0 HB3 LYS A 30 1.709 -0.604 -7.643 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.161 -2.354 -8.469 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -1.028 -1.946 -7.248 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -1.097 0.439 -8.238 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -0.085 -0.141 -9.547 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.793 -1.846 -10.165 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -2.785 -1.390 -8.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -3.549 -0.314 -10.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -2.991 0.852 -9.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -2.030 0.411 -11.052 1.00 0.00 H new TER 499 LYS A 30 HETATM 500 ZN ZN A 31 -1.706 -3.756 3.704 1.00 0.00 ZN