USER MOD reduce.3.24.130724 H: found=0, std=0, add=144, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 147 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 16 TYR OH : rot 180:sc= 0.207 USER MOD Set 1.2: A 18 THR OG1 : rot -134:sc= 0.286 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= -0.299 (180deg=-0.299) USER MOD Single : A 8 HIS : no HE2:sc= -0.489 K(o=-0.49,f=-1.8) USER MOD Single : A 17 THR OG1 : rot 10:sc= 0.517 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 4 7.183 -6.033 -7.002 1.00 0.00 N ATOM 2 CA ARG A 4 8.134 -5.731 -5.900 1.00 0.00 C ATOM 3 C ARG A 4 7.400 -5.241 -4.658 1.00 0.00 C ATOM 4 O ARG A 4 7.495 -5.846 -3.589 1.00 0.00 O ATOM 5 CB ARG A 4 9.118 -4.665 -6.385 1.00 0.00 C ATOM 6 CG ARG A 4 10.198 -4.327 -5.370 1.00 0.00 C ATOM 7 CD ARG A 4 11.214 -3.352 -5.941 1.00 0.00 C ATOM 8 NE ARG A 4 10.610 -2.064 -6.270 1.00 0.00 N ATOM 9 CZ ARG A 4 11.264 -1.065 -6.860 1.00 0.00 C ATOM 10 NH1 ARG A 4 12.543 -1.202 -7.187 1.00 0.00 N ATOM 11 NH2 ARG A 4 10.637 0.073 -7.124 1.00 0.00 N ATOM 0 HA ARG A 4 8.668 -6.642 -5.628 1.00 0.00 H new ATOM 0 HB2 ARG A 4 9.591 -5.010 -7.305 1.00 0.00 H new ATOM 0 HB3 ARG A 4 8.566 -3.758 -6.631 1.00 0.00 H new ATOM 0 HG2 ARG A 4 9.740 -3.897 -4.480 1.00 0.00 H new ATOM 0 HG3 ARG A 4 10.704 -5.241 -5.058 1.00 0.00 H new ATOM 0 HD2 ARG A 4 12.018 -3.202 -5.220 1.00 0.00 H new ATOM 0 HD3 ARG A 4 11.665 -3.781 -6.836 1.00 0.00 H new ATOM 0 HE ARG A 4 9.628 -1.921 -6.034 1.00 0.00 H new ATOM 0 HH11 ARG A 4 13.030 -2.076 -6.987 1.00 0.00 H new ATOM 0 HH12 ARG A 4 13.039 -0.434 -7.639 1.00 0.00 H new ATOM 0 HH21 ARG A 4 9.654 0.183 -6.875 1.00 0.00 H new ATOM 0 HH22 ARG A 4 11.138 0.838 -7.576 1.00 0.00 H new ATOM 27 N LYS A 5 6.667 -4.141 -4.803 1.00 0.00 N ATOM 28 CA LYS A 5 5.918 -3.569 -3.689 1.00 0.00 C ATOM 29 C LYS A 5 4.509 -3.179 -4.122 1.00 0.00 C ATOM 30 O LYS A 5 4.107 -3.426 -5.259 1.00 0.00 O ATOM 31 CB LYS A 5 6.668 -2.362 -3.111 1.00 0.00 C ATOM 32 CG LYS A 5 6.115 -1.001 -3.526 1.00 0.00 C ATOM 33 CD LYS A 5 7.214 0.043 -3.677 1.00 0.00 C ATOM 34 CE LYS A 5 8.340 -0.151 -2.672 1.00 0.00 C ATOM 35 NZ LYS A 5 9.084 1.114 -2.420 1.00 0.00 N ATOM 0 H LYS A 5 6.576 -3.628 -5.680 1.00 0.00 H new ATOM 0 HA LYS A 5 5.827 -4.325 -2.909 1.00 0.00 H new ATOM 0 HB2 LYS A 5 6.650 -2.429 -2.023 1.00 0.00 H new ATOM 0 HB3 LYS A 5 7.713 -2.422 -3.417 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.578 -1.101 -4.470 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.393 -0.662 -2.783 1.00 0.00 H new ATOM 0 HD2 LYS A 5 7.620 -0.004 -4.687 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.786 1.038 -3.552 1.00 0.00 H new ATOM 0 HE2 LYS A 5 7.929 -0.523 -1.734 1.00 0.00 H new ATOM 0 HE3 LYS A 5 9.029 -0.910 -3.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 9.842 0.939 -1.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 9.498 1.456 -3.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.432 1.831 -2.043 1.00 0.00 H new ATOM 49 N ARG A 6 3.766 -2.563 -3.209 1.00 0.00 N ATOM 50 CA ARG A 6 2.408 -2.133 -3.505 1.00 0.00 C ATOM 51 C ARG A 6 1.931 -1.091 -2.500 1.00 0.00 C ATOM 52 O ARG A 6 1.959 -1.318 -1.291 1.00 0.00 O ATOM 53 CB ARG A 6 1.458 -3.333 -3.513 1.00 0.00 C ATOM 54 CG ARG A 6 1.041 -3.766 -4.908 1.00 0.00 C ATOM 55 CD ARG A 6 0.398 -5.144 -4.895 1.00 0.00 C ATOM 56 NE ARG A 6 1.329 -6.187 -5.319 1.00 0.00 N ATOM 57 CZ ARG A 6 0.991 -7.466 -5.468 1.00 0.00 C ATOM 58 NH1 ARG A 6 -0.252 -7.864 -5.229 1.00 0.00 N ATOM 59 NH2 ARG A 6 1.901 -8.349 -5.857 1.00 0.00 N ATOM 0 H ARG A 6 4.081 -2.352 -2.262 1.00 0.00 H new ATOM 0 HA ARG A 6 2.408 -1.676 -4.495 1.00 0.00 H new ATOM 0 HB2 ARG A 6 1.940 -4.171 -3.010 1.00 0.00 H new ATOM 0 HB3 ARG A 6 0.567 -3.085 -2.937 1.00 0.00 H new ATOM 0 HG2 ARG A 6 0.340 -3.040 -5.321 1.00 0.00 H new ATOM 0 HG3 ARG A 6 1.912 -3.776 -5.563 1.00 0.00 H new ATOM 0 HD2 ARG A 6 0.038 -5.366 -3.891 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -0.471 -5.145 -5.553 1.00 0.00 H new ATOM 0 HE ARG A 6 2.294 -5.920 -5.512 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -0.955 -7.189 -4.929 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -0.504 -8.845 -5.345 1.00 0.00 H new ATOM 0 HH21 ARG A 6 2.858 -8.048 -6.041 1.00 0.00 H new ATOM 0 HH22 ARG A 6 1.644 -9.329 -5.972 1.00 0.00 H new ATOM 73 N ILE A 7 1.494 0.055 -3.012 1.00 0.00 N ATOM 74 CA ILE A 7 1.010 1.138 -2.167 1.00 0.00 C ATOM 75 C ILE A 7 -0.297 1.711 -2.709 1.00 0.00 C ATOM 76 O ILE A 7 -0.342 2.237 -3.821 1.00 0.00 O ATOM 77 CB ILE A 7 2.052 2.270 -2.059 1.00 0.00 C ATOM 78 CG1 ILE A 7 3.400 1.711 -1.596 1.00 0.00 C ATOM 79 CG2 ILE A 7 1.565 3.352 -1.104 1.00 0.00 C ATOM 80 CD1 ILE A 7 4.585 2.516 -2.082 1.00 0.00 C ATOM 0 H ILE A 7 1.466 0.257 -4.011 1.00 0.00 H new ATOM 0 HA ILE A 7 0.836 0.719 -1.176 1.00 0.00 H new ATOM 0 HB ILE A 7 2.184 2.716 -3.045 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.416 1.677 -0.507 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.499 0.684 -1.948 1.00 0.00 H new ATOM 0 HG21 ILE A 7 2.312 4.143 -1.039 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.627 3.768 -1.473 1.00 0.00 H new ATOM 0 HG23 ILE A 7 1.407 2.921 -0.116 1.00 0.00 H new ATOM 0 HD11 ILE A 7 5.507 2.063 -1.717 1.00 0.00 H new ATOM 0 HD12 ILE A 7 4.594 2.529 -3.172 1.00 0.00 H new ATOM 0 HD13 ILE A 7 4.509 3.537 -1.708 1.00 0.00 H new ATOM 92 N HIS A 8 -1.358 1.602 -1.916 1.00 0.00 N ATOM 93 CA HIS A 8 -2.667 2.106 -2.318 1.00 0.00 C ATOM 94 C HIS A 8 -3.415 2.699 -1.128 1.00 0.00 C ATOM 95 O HIS A 8 -3.556 2.056 -0.087 1.00 0.00 O ATOM 96 CB HIS A 8 -3.496 0.985 -2.946 1.00 0.00 C ATOM 97 CG HIS A 8 -2.766 0.227 -4.010 1.00 0.00 C ATOM 98 ND1 HIS A 8 -2.352 0.800 -5.193 1.00 0.00 N ATOM 99 CD2 HIS A 8 -2.373 -1.069 -4.065 1.00 0.00 C ATOM 100 CE1 HIS A 8 -1.738 -0.108 -5.930 1.00 0.00 C ATOM 101 NE2 HIS A 8 -1.736 -1.250 -5.267 1.00 0.00 N ATOM 0 H HIS A 8 -1.338 1.170 -0.992 1.00 0.00 H new ATOM 0 HA HIS A 8 -2.512 2.894 -3.055 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -3.806 0.291 -2.164 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -4.404 1.411 -3.373 1.00 0.00 H new ATOM 0 HD1 HIS A 8 -2.497 1.774 -5.458 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -2.532 -1.819 -3.305 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -1.310 0.056 -6.908 1.00 0.00 H new ATOM 110 N ILE A 9 -3.896 3.928 -1.289 1.00 0.00 N ATOM 111 CA ILE A 9 -4.633 4.607 -0.229 1.00 0.00 C ATOM 112 C ILE A 9 -6.035 4.988 -0.692 1.00 0.00 C ATOM 113 O ILE A 9 -6.219 5.484 -1.805 1.00 0.00 O ATOM 114 CB ILE A 9 -3.898 5.874 0.246 1.00 0.00 C ATOM 115 CG1 ILE A 9 -2.429 5.560 0.534 1.00 0.00 C ATOM 116 CG2 ILE A 9 -4.577 6.449 1.481 1.00 0.00 C ATOM 117 CD1 ILE A 9 -2.234 4.585 1.675 1.00 0.00 C ATOM 0 H ILE A 9 -3.788 4.474 -2.144 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.706 3.907 0.603 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.940 6.620 -0.547 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -1.970 5.151 -0.366 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -1.906 6.488 0.765 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.046 7.344 1.805 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.609 6.706 1.242 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.563 5.709 2.282 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -1.169 4.408 1.824 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -2.664 5.001 2.586 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.729 3.643 1.437 1.00 0.00 H new ATOM 129 N GLY A 10 -7.022 4.751 0.166 1.00 0.00 N ATOM 130 CA GLY A 10 -8.397 5.073 -0.174 1.00 0.00 C ATOM 131 C GLY A 10 -9.165 5.652 1.002 1.00 0.00 C ATOM 132 O GLY A 10 -8.688 6.580 1.655 1.00 0.00 O ATOM 0 H GLY A 10 -6.895 4.341 1.091 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.407 5.787 -0.998 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.901 4.173 -0.526 1.00 0.00 H new ATOM 136 N PRO A 11 -10.370 5.129 1.299 1.00 0.00 N ATOM 137 CA PRO A 11 -11.192 5.607 2.393 1.00 0.00 C ATOM 138 C PRO A 11 -11.030 4.780 3.664 1.00 0.00 C ATOM 139 O PRO A 11 -11.728 3.785 3.862 1.00 0.00 O ATOM 140 CB PRO A 11 -12.601 5.447 1.826 1.00 0.00 C ATOM 141 CG PRO A 11 -12.515 4.311 0.847 1.00 0.00 C ATOM 142 CD PRO A 11 -11.048 4.037 0.590 1.00 0.00 C ATOM 0 HA PRO A 11 -10.933 6.621 2.697 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -13.319 5.230 2.616 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -12.933 6.362 1.336 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -13.006 3.424 1.246 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -13.025 4.567 -0.082 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -10.748 3.062 0.973 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -10.818 4.045 -0.475 1.00 0.00 H new ATOM 150 N GLY A 12 -10.114 5.204 4.528 1.00 0.00 N ATOM 151 CA GLY A 12 -9.884 4.497 5.774 1.00 0.00 C ATOM 152 C GLY A 12 -9.513 3.041 5.565 1.00 0.00 C ATOM 153 O GLY A 12 -10.199 2.143 6.053 1.00 0.00 O ATOM 0 H GLY A 12 -9.526 6.026 4.387 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -9.087 4.994 6.327 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -10.782 4.554 6.389 1.00 0.00 H new ATOM 157 N ARG A 13 -8.423 2.809 4.842 1.00 0.00 N ATOM 158 CA ARG A 13 -7.958 1.452 4.576 1.00 0.00 C ATOM 159 C ARG A 13 -6.507 1.464 4.102 1.00 0.00 C ATOM 160 O ARG A 13 -6.179 0.921 3.046 1.00 0.00 O ATOM 161 CB ARG A 13 -8.851 0.762 3.538 1.00 0.00 C ATOM 162 CG ARG A 13 -9.569 1.723 2.607 1.00 0.00 C ATOM 163 CD ARG A 13 -8.599 2.424 1.674 1.00 0.00 C ATOM 164 NE ARG A 13 -8.769 1.989 0.288 1.00 0.00 N ATOM 165 CZ ARG A 13 -7.772 1.862 -0.585 1.00 0.00 C ATOM 166 NH1 ARG A 13 -6.524 2.145 -0.231 1.00 0.00 N ATOM 167 NH2 ARG A 13 -8.024 1.452 -1.820 1.00 0.00 N ATOM 0 H ARG A 13 -7.845 3.542 4.430 1.00 0.00 H new ATOM 0 HA ARG A 13 -8.015 0.888 5.507 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -8.241 0.083 2.943 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -9.591 0.154 4.057 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -10.310 1.178 2.021 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -10.110 2.464 3.195 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -8.748 3.502 1.738 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -7.577 2.224 1.995 1.00 0.00 H new ATOM 0 HE ARG A 13 -9.713 1.769 -0.030 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.322 2.463 0.717 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -5.767 2.045 -0.907 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -8.980 1.234 -2.100 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -7.262 1.354 -2.490 1.00 0.00 H new ATOM 181 N ALA A 14 -5.641 2.092 4.894 1.00 0.00 N ATOM 182 CA ALA A 14 -4.220 2.189 4.568 1.00 0.00 C ATOM 183 C ALA A 14 -3.657 0.855 4.085 1.00 0.00 C ATOM 184 O ALA A 14 -3.898 -0.189 4.692 1.00 0.00 O ATOM 185 CB ALA A 14 -3.439 2.685 5.776 1.00 0.00 C ATOM 0 H ALA A 14 -5.900 2.544 5.771 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.115 2.904 3.752 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.381 2.754 5.522 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.807 3.669 6.068 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.569 1.988 6.604 1.00 0.00 H new ATOM 191 N PHE A 15 -2.903 0.900 2.991 1.00 0.00 N ATOM 192 CA PHE A 15 -2.301 -0.300 2.424 1.00 0.00 C ATOM 193 C PHE A 15 -0.902 -0.004 1.892 1.00 0.00 C ATOM 194 O PHE A 15 -0.561 -0.374 0.768 1.00 0.00 O ATOM 195 CB PHE A 15 -3.182 -0.858 1.304 1.00 0.00 C ATOM 196 CG PHE A 15 -4.497 -1.399 1.787 1.00 0.00 C ATOM 197 CD1 PHE A 15 -4.551 -2.265 2.867 1.00 0.00 C ATOM 198 CD2 PHE A 15 -5.680 -1.041 1.160 1.00 0.00 C ATOM 199 CE1 PHE A 15 -5.759 -2.764 3.314 1.00 0.00 C ATOM 200 CE2 PHE A 15 -6.892 -1.536 1.602 1.00 0.00 C ATOM 201 CZ PHE A 15 -6.931 -2.399 2.681 1.00 0.00 C ATOM 0 H PHE A 15 -2.694 1.757 2.479 1.00 0.00 H new ATOM 0 HA PHE A 15 -2.219 -1.046 3.214 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -3.369 -0.071 0.574 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.640 -1.650 0.787 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -3.637 -2.553 3.366 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -5.654 -0.367 0.316 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -5.787 -3.438 4.157 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -7.807 -1.249 1.105 1.00 0.00 H new ATOM 0 HZ PHE A 15 -7.877 -2.787 3.029 1.00 0.00 H new ATOM 211 N TYR A 16 -0.096 0.666 2.709 1.00 0.00 N ATOM 212 CA TYR A 16 1.268 1.015 2.326 1.00 0.00 C ATOM 213 C TYR A 16 2.240 -0.090 2.730 1.00 0.00 C ATOM 214 O TYR A 16 2.559 -0.251 3.907 1.00 0.00 O ATOM 215 CB TYR A 16 1.674 2.344 2.974 1.00 0.00 C ATOM 216 CG TYR A 16 3.153 2.655 2.875 1.00 0.00 C ATOM 217 CD1 TYR A 16 3.693 3.195 1.715 1.00 0.00 C ATOM 218 CD2 TYR A 16 4.006 2.411 3.944 1.00 0.00 C ATOM 219 CE1 TYR A 16 5.042 3.482 1.622 1.00 0.00 C ATOM 220 CE2 TYR A 16 5.356 2.696 3.859 1.00 0.00 C ATOM 221 CZ TYR A 16 5.869 3.231 2.696 1.00 0.00 C ATOM 222 OH TYR A 16 7.211 3.516 2.607 1.00 0.00 O ATOM 0 H TYR A 16 -0.364 0.979 3.642 1.00 0.00 H new ATOM 0 HA TYR A 16 1.306 1.125 1.242 1.00 0.00 H new ATOM 0 HB2 TYR A 16 1.112 3.151 2.504 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.387 2.326 4.025 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.048 3.394 0.872 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.608 1.992 4.856 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.446 3.901 0.712 1.00 0.00 H new ATOM 0 HE2 TYR A 16 6.006 2.501 4.699 1.00 0.00 H new ATOM 0 HH TYR A 16 7.652 3.281 3.450 1.00 0.00 H new ATOM 232 N THR A 17 2.706 -0.848 1.743 1.00 0.00 N ATOM 233 CA THR A 17 3.640 -1.938 1.995 1.00 0.00 C ATOM 234 C THR A 17 4.793 -1.909 0.997 1.00 0.00 C ATOM 235 O THR A 17 4.715 -2.508 -0.077 1.00 0.00 O ATOM 236 CB THR A 17 2.920 -3.285 1.920 1.00 0.00 C ATOM 237 OG1 THR A 17 2.157 -3.380 0.731 1.00 0.00 O ATOM 238 CG2 THR A 17 1.987 -3.531 3.085 1.00 0.00 C ATOM 0 H THR A 17 2.452 -0.727 0.762 1.00 0.00 H new ATOM 0 HA THR A 17 4.047 -1.808 2.998 1.00 0.00 H new ATOM 0 HB THR A 17 3.710 -4.036 1.944 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.375 -2.628 0.141 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.509 -4.504 2.969 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.554 -3.514 4.015 1.00 0.00 H new ATOM 0 HG23 THR A 17 1.224 -2.753 3.111 1.00 0.00 H new ATOM 246 N THR A 18 5.863 -1.207 1.357 1.00 0.00 N ATOM 247 CA THR A 18 7.032 -1.098 0.497 1.00 0.00 C ATOM 248 C THR A 18 8.085 -2.139 0.873 1.00 0.00 C ATOM 249 O THR A 18 9.284 -1.865 0.832 1.00 0.00 O ATOM 250 CB THR A 18 7.631 0.306 0.590 1.00 0.00 C ATOM 251 OG1 THR A 18 8.037 0.590 1.918 1.00 0.00 O ATOM 252 CG2 THR A 18 6.674 1.396 0.160 1.00 0.00 C ATOM 0 H THR A 18 5.943 -0.705 2.241 1.00 0.00 H new ATOM 0 HA THR A 18 6.715 -1.283 -0.529 1.00 0.00 H new ATOM 0 HB THR A 18 8.481 0.303 -0.092 1.00 0.00 H new ATOM 0 HG1 THR A 18 7.728 1.485 2.170 1.00 0.00 H new ATOM 0 HG21 THR A 18 7.163 2.366 0.251 1.00 0.00 H new ATOM 0 HG22 THR A 18 6.380 1.234 -0.877 1.00 0.00 H new ATOM 0 HG23 THR A 18 5.789 1.375 0.796 1.00 0.00 H new ATOM 260 N LYS A 19 7.628 -3.333 1.238 1.00 0.00 N ATOM 261 CA LYS A 19 8.532 -4.412 1.621 1.00 0.00 C ATOM 262 C LYS A 19 8.962 -5.222 0.403 1.00 0.00 C ATOM 263 O LYS A 19 8.110 -5.459 -0.480 1.00 0.00 O ATOM 264 CB LYS A 19 7.858 -5.327 2.646 1.00 0.00 C ATOM 265 CG LYS A 19 8.834 -6.202 3.413 1.00 0.00 C ATOM 266 CD LYS A 19 8.240 -7.568 3.715 1.00 0.00 C ATOM 267 CE LYS A 19 7.492 -7.569 5.039 1.00 0.00 C ATOM 268 NZ LYS A 19 8.383 -7.921 6.179 1.00 0.00 N ATOM 269 OXT LYS A 19 10.147 -5.612 0.342 1.00 0.00 O ATOM 0 H LYS A 19 6.638 -3.577 1.277 1.00 0.00 H new ATOM 0 HA LYS A 19 9.421 -3.967 2.068 1.00 0.00 H new ATOM 0 HB2 LYS A 19 7.297 -4.716 3.353 1.00 0.00 H new ATOM 0 HB3 LYS A 19 7.137 -5.964 2.134 1.00 0.00 H new ATOM 0 HG2 LYS A 19 9.749 -6.322 2.833 1.00 0.00 H new ATOM 0 HG3 LYS A 19 9.110 -5.710 4.346 1.00 0.00 H new ATOM 0 HD2 LYS A 19 7.562 -7.857 2.912 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.035 -8.313 3.744 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.055 -6.585 5.210 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.667 -8.280 4.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.836 -7.911 7.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.780 -8.870 6.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 9.156 -7.228 6.242 1.00 0.00 H new TER 283 LYS A 19