USER MOD reduce.3.24.130724 H: found=0, std=0, add=159, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 161 hydrogens (2 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 Single : A 1 ILE N :NH3+ -127:sc= 0.133 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -156:sc= 0.686 (180deg=0.21) USER MOD Single : A 15 ASN : amide:sc=-0.000499 X(o=-0.0005,f=0.42) USER MOD Single : A 18 LYS NZ :NH3+ -167:sc= 0.44! (180deg=-0.754!) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -3.266 -4.416 -0.285 1.00 0.00 N ATOM 2 CA ILE A 1 -3.726 -3.259 -1.090 1.00 0.00 C ATOM 3 C ILE A 1 -2.936 -2.017 -0.668 1.00 0.00 C ATOM 4 O ILE A 1 -1.882 -2.127 -0.039 1.00 0.00 O ATOM 5 CB ILE A 1 -5.236 -3.067 -0.882 1.00 0.00 C ATOM 6 CG1 ILE A 1 -5.806 -2.222 -2.030 1.00 0.00 C ATOM 7 CG2 ILE A 1 -5.514 -2.379 0.460 1.00 0.00 C ATOM 8 CD1 ILE A 1 -6.825 -3.046 -2.811 1.00 0.00 C ATOM 0 H1 ILE A 1 -3.000 -5.196 -0.919 1.00 0.00 H new ATOM 0 H2 ILE A 1 -2.442 -4.137 0.285 1.00 0.00 H new ATOM 0 H3 ILE A 1 -4.033 -4.728 0.345 1.00 0.00 H new ATOM 0 HA ILE A 1 -3.552 -3.432 -2.152 1.00 0.00 H new ATOM 0 HB ILE A 1 -5.717 -4.045 -0.873 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -6.277 -1.322 -1.634 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -5.002 -1.897 -2.691 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -6.589 -2.252 0.588 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -5.122 -2.992 1.271 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -5.029 -1.403 0.476 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -7.230 -2.446 -3.626 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -6.340 -3.933 -3.219 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -7.634 -3.349 -2.147 1.00 0.00 H new ATOM 22 N PHE A 2 -3.447 -0.842 -1.015 1.00 0.00 N ATOM 23 CA PHE A 2 -2.782 0.416 -0.681 1.00 0.00 C ATOM 24 C PHE A 2 -2.311 0.426 0.768 1.00 0.00 C ATOM 25 O PHE A 2 -1.313 1.060 1.107 1.00 0.00 O ATOM 26 CB PHE A 2 -3.744 1.589 -0.891 1.00 0.00 C ATOM 27 CG PHE A 2 -4.751 1.248 -1.969 1.00 0.00 C ATOM 28 CD1 PHE A 2 -4.322 0.941 -3.266 1.00 0.00 C ATOM 29 CD2 PHE A 2 -6.117 1.246 -1.665 1.00 0.00 C ATOM 30 CE1 PHE A 2 -5.262 0.627 -4.257 1.00 0.00 C ATOM 31 CE2 PHE A 2 -7.053 0.933 -2.654 1.00 0.00 C ATOM 32 CZ PHE A 2 -6.628 0.624 -3.950 1.00 0.00 C ATOM 0 H PHE A 2 -4.321 -0.732 -1.529 1.00 0.00 H new ATOM 0 HA PHE A 2 -1.916 0.515 -1.336 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -4.261 1.817 0.041 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -3.186 2.482 -1.173 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -3.268 0.946 -3.502 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -6.448 1.487 -0.665 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -4.933 0.387 -5.257 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -8.107 0.930 -2.417 1.00 0.00 H new ATOM 0 HZ PHE A 2 -7.353 0.383 -4.713 1.00 0.00 H new ATOM 42 N GLY A 3 -3.046 -0.284 1.612 1.00 0.00 N ATOM 43 CA GLY A 3 -2.737 -0.362 3.036 1.00 0.00 C ATOM 44 C GLY A 3 -1.443 -1.110 3.268 1.00 0.00 C ATOM 45 O GLY A 3 -0.927 -1.158 4.384 1.00 0.00 O ATOM 0 H GLY A 3 -3.868 -0.819 1.333 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -2.660 0.643 3.451 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -3.550 -0.863 3.562 1.00 0.00 H new ATOM 49 N ALA A 4 -0.924 -1.682 2.201 1.00 0.00 N ATOM 50 CA ALA A 4 0.317 -2.428 2.264 1.00 0.00 C ATOM 51 C ALA A 4 1.386 -1.705 1.465 1.00 0.00 C ATOM 52 O ALA A 4 2.574 -1.809 1.758 1.00 0.00 O ATOM 53 CB ALA A 4 0.112 -3.818 1.684 1.00 0.00 C ATOM 0 H ALA A 4 -1.346 -1.644 1.273 1.00 0.00 H new ATOM 0 HA ALA A 4 0.631 -2.512 3.305 1.00 0.00 H new ATOM 0 HB1 ALA A 4 1.048 -4.375 1.734 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -0.653 -4.342 2.257 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -0.206 -3.735 0.645 1.00 0.00 H new ATOM 59 N ILE A 5 0.946 -0.993 0.435 1.00 0.00 N ATOM 60 CA ILE A 5 1.852 -0.259 -0.429 1.00 0.00 C ATOM 61 C ILE A 5 2.129 1.139 0.121 1.00 0.00 C ATOM 62 O ILE A 5 3.268 1.604 0.093 1.00 0.00 O ATOM 63 CB ILE A 5 1.248 -0.167 -1.843 1.00 0.00 C ATOM 64 CG1 ILE A 5 0.489 1.160 -2.015 1.00 0.00 C ATOM 65 CG2 ILE A 5 0.272 -1.334 -2.058 1.00 0.00 C ATOM 66 CD1 ILE A 5 -0.260 1.149 -3.350 1.00 0.00 C ATOM 0 H ILE A 5 -0.038 -0.910 0.180 1.00 0.00 H new ATOM 0 HA ILE A 5 2.802 -0.792 -0.472 1.00 0.00 H new ATOM 0 HB ILE A 5 2.056 -0.215 -2.574 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -0.213 1.299 -1.193 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.186 1.997 -1.984 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -0.156 -1.270 -3.058 1.00 0.00 H new ATOM 0 HG22 ILE A 5 0.805 -2.279 -1.951 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -0.526 -1.282 -1.317 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -0.798 2.089 -3.473 1.00 0.00 H new ATOM 0 HD12 ILE A 5 0.453 1.029 -4.166 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -0.969 0.321 -3.363 1.00 0.00 H new ATOM 78 N LEU A 6 1.086 1.812 0.610 1.00 0.00 N ATOM 79 CA LEU A 6 1.243 3.164 1.144 1.00 0.00 C ATOM 80 C LEU A 6 2.252 3.186 2.291 1.00 0.00 C ATOM 81 O LEU A 6 3.157 4.024 2.311 1.00 0.00 O ATOM 82 CB LEU A 6 -0.109 3.712 1.622 1.00 0.00 C ATOM 83 CG LEU A 6 -0.996 4.013 0.409 1.00 0.00 C ATOM 84 CD1 LEU A 6 -2.426 4.293 0.877 1.00 0.00 C ATOM 85 CD2 LEU A 6 -0.448 5.242 -0.328 1.00 0.00 C ATOM 0 H LEU A 6 0.134 1.447 0.647 1.00 0.00 H new ATOM 0 HA LEU A 6 1.620 3.800 0.343 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.598 2.987 2.272 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.041 4.617 2.210 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.998 3.155 -0.263 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.056 4.507 0.014 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.814 3.420 1.402 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -2.427 5.151 1.549 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -1.077 5.459 -1.192 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.447 6.099 0.345 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.570 5.042 -0.662 1.00 0.00 H new ATOM 97 N PRO A 7 2.121 2.289 3.244 1.00 0.00 N ATOM 98 CA PRO A 7 3.057 2.229 4.400 1.00 0.00 C ATOM 99 C PRO A 7 4.458 1.827 3.953 1.00 0.00 C ATOM 100 O PRO A 7 5.458 2.223 4.555 1.00 0.00 O ATOM 101 CB PRO A 7 2.450 1.181 5.341 1.00 0.00 C ATOM 102 CG PRO A 7 1.452 0.408 4.542 1.00 0.00 C ATOM 103 CD PRO A 7 1.084 1.241 3.310 1.00 0.00 C ATOM 0 HA PRO A 7 3.170 3.197 4.887 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.223 0.522 5.735 1.00 0.00 H new ATOM 0 HB3 PRO A 7 1.973 1.660 6.196 1.00 0.00 H new ATOM 0 HG2 PRO A 7 1.867 -0.554 4.241 1.00 0.00 H new ATOM 0 HG3 PRO A 7 0.565 0.199 5.140 1.00 0.00 H new ATOM 0 HD2 PRO A 7 1.079 0.631 2.407 1.00 0.00 H new ATOM 0 HD3 PRO A 7 0.089 1.674 3.408 1.00 0.00 H new ATOM 111 N LEU A 8 4.519 1.053 2.877 1.00 0.00 N ATOM 112 CA LEU A 8 5.799 0.619 2.334 1.00 0.00 C ATOM 113 C LEU A 8 6.563 1.838 1.841 1.00 0.00 C ATOM 114 O LEU A 8 7.702 2.089 2.244 1.00 0.00 O ATOM 115 CB LEU A 8 5.578 -0.359 1.171 1.00 0.00 C ATOM 116 CG LEU A 8 6.288 -1.686 1.467 1.00 0.00 C ATOM 117 CD1 LEU A 8 5.746 -2.771 0.533 1.00 0.00 C ATOM 118 CD2 LEU A 8 7.796 -1.529 1.235 1.00 0.00 C ATOM 0 H LEU A 8 3.703 0.715 2.366 1.00 0.00 H new ATOM 0 HA LEU A 8 6.370 0.111 3.112 1.00 0.00 H new ATOM 0 HB2 LEU A 8 4.511 -0.531 1.026 1.00 0.00 H new ATOM 0 HB3 LEU A 8 5.961 0.070 0.245 1.00 0.00 H new ATOM 0 HG LEU A 8 6.107 -1.967 2.504 1.00 0.00 H new ATOM 0 HD11 LEU A 8 6.249 -3.715 0.741 1.00 0.00 H new ATOM 0 HD12 LEU A 8 4.674 -2.888 0.694 1.00 0.00 H new ATOM 0 HD13 LEU A 8 5.928 -2.484 -0.503 1.00 0.00 H new ATOM 0 HD21 LEU A 8 8.297 -2.474 1.446 1.00 0.00 H new ATOM 0 HD22 LEU A 8 7.977 -1.246 0.198 1.00 0.00 H new ATOM 0 HD23 LEU A 8 8.187 -0.755 1.896 1.00 0.00 H new ATOM 130 N ALA A 9 5.909 2.610 0.979 1.00 0.00 N ATOM 131 CA ALA A 9 6.515 3.822 0.439 1.00 0.00 C ATOM 132 C ALA A 9 6.939 4.732 1.578 1.00 0.00 C ATOM 133 O ALA A 9 7.962 5.418 1.496 1.00 0.00 O ATOM 134 CB ALA A 9 5.524 4.560 -0.463 1.00 0.00 C ATOM 0 H ALA A 9 4.966 2.420 0.641 1.00 0.00 H new ATOM 0 HA ALA A 9 7.387 3.543 -0.152 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.993 5.462 -0.857 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.232 3.912 -1.289 1.00 0.00 H new ATOM 0 HB3 ALA A 9 4.640 4.833 0.114 1.00 0.00 H new ATOM 140 N LEU A 10 6.149 4.722 2.643 1.00 0.00 N ATOM 141 CA LEU A 10 6.448 5.540 3.809 1.00 0.00 C ATOM 142 C LEU A 10 7.809 5.159 4.364 1.00 0.00 C ATOM 143 O LEU A 10 8.477 5.969 5.008 1.00 0.00 O ATOM 144 CB LEU A 10 5.372 5.356 4.887 1.00 0.00 C ATOM 145 CG LEU A 10 5.115 6.696 5.590 1.00 0.00 C ATOM 146 CD1 LEU A 10 4.256 7.596 4.688 1.00 0.00 C ATOM 147 CD2 LEU A 10 4.373 6.446 6.907 1.00 0.00 C ATOM 0 H LEU A 10 5.302 4.160 2.723 1.00 0.00 H new ATOM 0 HA LEU A 10 6.460 6.588 3.509 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.450 4.987 4.436 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.693 4.609 5.612 1.00 0.00 H new ATOM 0 HG LEU A 10 6.068 7.186 5.792 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.075 8.547 5.189 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.779 7.775 3.749 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.304 7.106 4.485 1.00 0.00 H new ATOM 0 HD21 LEU A 10 4.190 7.397 7.408 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.422 5.955 6.701 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.979 5.808 7.551 1.00 0.00 H new ATOM 159 N GLY A 11 8.219 3.926 4.102 1.00 0.00 N ATOM 160 CA GLY A 11 9.514 3.451 4.568 1.00 0.00 C ATOM 161 C GLY A 11 10.585 3.810 3.558 1.00 0.00 C ATOM 162 O GLY A 11 11.654 4.305 3.917 1.00 0.00 O ATOM 0 H GLY A 11 7.679 3.241 3.573 1.00 0.00 H new ATOM 0 HA2 GLY A 11 9.749 3.896 5.535 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.485 2.371 4.713 1.00 0.00 H new ATOM 166 N ALA A 12 10.285 3.579 2.285 1.00 0.00 N ATOM 167 CA ALA A 12 11.232 3.913 1.229 1.00 0.00 C ATOM 168 C ALA A 12 11.736 5.325 1.466 1.00 0.00 C ATOM 169 O ALA A 12 12.928 5.608 1.339 1.00 0.00 O ATOM 170 CB ALA A 12 10.567 3.827 -0.144 1.00 0.00 C ATOM 0 H ALA A 12 9.409 3.169 1.963 1.00 0.00 H new ATOM 0 HA ALA A 12 12.060 3.204 1.249 1.00 0.00 H new ATOM 0 HB1 ALA A 12 11.293 4.080 -0.916 1.00 0.00 H new ATOM 0 HB2 ALA A 12 10.201 2.813 -0.308 1.00 0.00 H new ATOM 0 HB3 ALA A 12 9.732 4.526 -0.188 1.00 0.00 H new ATOM 176 N LEU A 13 10.813 6.199 1.846 1.00 0.00 N ATOM 177 CA LEU A 13 11.152 7.579 2.139 1.00 0.00 C ATOM 178 C LEU A 13 12.228 7.621 3.216 1.00 0.00 C ATOM 179 O LEU A 13 13.158 8.424 3.148 1.00 0.00 O ATOM 180 CB LEU A 13 9.902 8.326 2.629 1.00 0.00 C ATOM 181 CG LEU A 13 10.280 9.731 3.122 1.00 0.00 C ATOM 182 CD1 LEU A 13 10.624 10.620 1.920 1.00 0.00 C ATOM 183 CD2 LEU A 13 9.096 10.343 3.883 1.00 0.00 C ATOM 0 H LEU A 13 9.825 5.973 1.958 1.00 0.00 H new ATOM 0 HA LEU A 13 11.526 8.059 1.235 1.00 0.00 H new ATOM 0 HB2 LEU A 13 9.174 8.400 1.821 1.00 0.00 H new ATOM 0 HB3 LEU A 13 9.428 7.766 3.435 1.00 0.00 H new ATOM 0 HG LEU A 13 11.143 9.662 3.784 1.00 0.00 H new ATOM 0 HD11 LEU A 13 10.892 11.617 2.270 1.00 0.00 H new ATOM 0 HD12 LEU A 13 11.464 10.188 1.376 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.760 10.688 1.259 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.364 11.340 4.233 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.233 10.411 3.220 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.848 9.713 4.737 1.00 0.00 H new ATOM 195 N LYS A 14 12.101 6.747 4.209 1.00 0.00 N ATOM 196 CA LYS A 14 13.073 6.703 5.284 1.00 0.00 C ATOM 197 C LYS A 14 14.411 6.200 4.750 1.00 0.00 C ATOM 198 O LYS A 14 15.459 6.418 5.362 1.00 0.00 O ATOM 199 CB LYS A 14 12.577 5.789 6.408 1.00 0.00 C ATOM 200 CG LYS A 14 11.583 6.545 7.311 1.00 0.00 C ATOM 201 CD LYS A 14 10.706 7.491 6.470 1.00 0.00 C ATOM 202 CE LYS A 14 9.436 7.871 7.247 1.00 0.00 C ATOM 203 NZ LYS A 14 8.517 6.698 7.300 1.00 0.00 N1+ ATOM 0 H LYS A 14 11.343 6.069 4.288 1.00 0.00 H new ATOM 0 HA LYS A 14 13.205 7.708 5.685 1.00 0.00 H new ATOM 0 HB2 LYS A 14 12.096 4.908 5.984 1.00 0.00 H new ATOM 0 HB3 LYS A 14 13.422 5.437 7.000 1.00 0.00 H new ATOM 0 HG2 LYS A 14 10.953 5.833 7.845 1.00 0.00 H new ATOM 0 HG3 LYS A 14 12.127 7.116 8.063 1.00 0.00 H new ATOM 0 HD2 LYS A 14 11.268 8.390 6.216 1.00 0.00 H new ATOM 0 HD3 LYS A 14 10.435 7.009 5.531 1.00 0.00 H new ATOM 0 HE2 LYS A 14 9.696 8.189 8.257 1.00 0.00 H new ATOM 0 HE3 LYS A 14 8.940 8.714 6.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.541 7.028 7.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 8.577 6.169 6.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.791 6.078 8.089 1.00 0.00 H new ATOM 217 N ASN A 15 14.369 5.539 3.597 1.00 0.00 N ATOM 218 CA ASN A 15 15.582 5.021 2.974 1.00 0.00 C ATOM 219 C ASN A 15 16.227 6.103 2.120 1.00 0.00 C ATOM 220 O ASN A 15 17.406 6.018 1.776 1.00 0.00 O ATOM 221 CB ASN A 15 15.257 3.803 2.102 1.00 0.00 C ATOM 222 CG ASN A 15 16.466 2.876 2.032 1.00 0.00 C ATOM 223 OD1 ASN A 15 17.507 3.244 1.477 1.00 0.00 O ATOM 224 ND2 ASN A 15 16.395 1.689 2.560 1.00 0.00 N ATOM 0 H ASN A 15 13.512 5.350 3.077 1.00 0.00 H new ATOM 0 HA ASN A 15 16.274 4.718 3.759 1.00 0.00 H new ATOM 0 HB2 ASN A 15 14.401 3.268 2.514 1.00 0.00 H new ATOM 0 HB3 ASN A 15 14.978 4.127 1.099 1.00 0.00 H new ATOM 0 HD21 ASN A 15 17.199 1.062 2.516 1.00 0.00 H new ATOM 0 HD22 ASN A 15 15.536 1.385 3.018 1.00 0.00 H new ATOM 231 N LEU A 16 15.444 7.121 1.778 1.00 0.00 N ATOM 232 CA LEU A 16 15.943 8.221 0.958 1.00 0.00 C ATOM 233 C LEU A 16 16.427 9.371 1.829 1.00 0.00 C ATOM 234 O LEU A 16 17.198 10.213 1.381 1.00 0.00 O ATOM 235 CB LEU A 16 14.839 8.722 0.025 1.00 0.00 C ATOM 236 CG LEU A 16 15.081 8.204 -1.394 1.00 0.00 C ATOM 237 CD1 LEU A 16 14.957 6.678 -1.416 1.00 0.00 C ATOM 238 CD2 LEU A 16 14.041 8.810 -2.340 1.00 0.00 C ATOM 0 H LEU A 16 14.466 7.208 2.054 1.00 0.00 H new ATOM 0 HA LEU A 16 16.781 7.850 0.368 1.00 0.00 H new ATOM 0 HB2 LEU A 16 13.867 8.384 0.384 1.00 0.00 H new ATOM 0 HB3 LEU A 16 14.818 9.812 0.025 1.00 0.00 H new ATOM 0 HG LEU A 16 16.082 8.490 -1.716 1.00 0.00 H new ATOM 0 HD11 LEU A 16 15.130 6.313 -2.429 1.00 0.00 H new ATOM 0 HD12 LEU A 16 15.696 6.243 -0.743 1.00 0.00 H new ATOM 0 HD13 LEU A 16 13.957 6.390 -1.093 1.00 0.00 H new ATOM 0 HD21 LEU A 16 14.212 8.442 -3.352 1.00 0.00 H new ATOM 0 HD22 LEU A 16 13.041 8.523 -2.013 1.00 0.00 H new ATOM 0 HD23 LEU A 16 14.129 9.896 -2.329 1.00 0.00 H new ATOM 250 N ILE A 17 15.973 9.401 3.074 1.00 0.00 N ATOM 251 CA ILE A 17 16.370 10.462 3.997 1.00 0.00 C ATOM 252 C ILE A 17 17.692 10.111 4.677 1.00 0.00 C ATOM 253 O ILE A 17 18.617 10.924 4.707 1.00 0.00 O ATOM 254 CB ILE A 17 15.265 10.697 5.040 1.00 0.00 C ATOM 255 CG1 ILE A 17 15.595 11.961 5.839 1.00 0.00 C ATOM 256 CG2 ILE A 17 15.158 9.502 5.997 1.00 0.00 C ATOM 257 CD1 ILE A 17 14.648 12.085 7.034 1.00 0.00 C ATOM 0 H ILE A 17 15.335 8.710 3.469 1.00 0.00 H new ATOM 0 HA ILE A 17 16.513 11.383 3.433 1.00 0.00 H new ATOM 0 HB ILE A 17 14.312 10.814 4.525 1.00 0.00 H new ATOM 0 HG12 ILE A 17 16.628 11.923 6.185 1.00 0.00 H new ATOM 0 HG13 ILE A 17 15.505 12.839 5.200 1.00 0.00 H new ATOM 0 HG21 ILE A 17 14.370 9.690 6.727 1.00 0.00 H new ATOM 0 HG22 ILE A 17 14.921 8.602 5.430 1.00 0.00 H new ATOM 0 HG23 ILE A 17 16.107 9.365 6.515 1.00 0.00 H new ATOM 0 HD11 ILE A 17 14.889 12.986 7.597 1.00 0.00 H new ATOM 0 HD12 ILE A 17 13.619 12.144 6.678 1.00 0.00 H new ATOM 0 HD13 ILE A 17 14.760 11.213 7.679 1.00 0.00 H new ATOM 269 N LYS A 18 17.778 8.890 5.203 1.00 0.00 N ATOM 270 CA LYS A 18 18.994 8.418 5.873 1.00 0.00 C ATOM 271 C LYS A 18 19.255 9.229 7.138 1.00 0.00 C ATOM 272 O LYS A 18 19.431 8.666 8.220 1.00 0.00 O ATOM 273 CB LYS A 18 20.207 8.527 4.938 1.00 0.00 C ATOM 274 CG LYS A 18 20.020 7.619 3.711 1.00 0.00 C ATOM 275 CD LYS A 18 19.248 8.359 2.611 1.00 0.00 C ATOM 276 CE LYS A 18 20.061 9.559 2.104 1.00 0.00 C ATOM 277 NZ LYS A 18 19.299 10.814 2.345 1.00 0.00 N1+ ATOM 0 H LYS A 18 17.021 8.207 5.179 1.00 0.00 H new ATOM 0 HA LYS A 18 18.845 7.372 6.140 1.00 0.00 H new ATOM 0 HB2 LYS A 18 20.336 9.561 4.617 1.00 0.00 H new ATOM 0 HB3 LYS A 18 21.114 8.244 5.473 1.00 0.00 H new ATOM 0 HG2 LYS A 18 20.992 7.304 3.332 1.00 0.00 H new ATOM 0 HG3 LYS A 18 19.481 6.716 3.998 1.00 0.00 H new ATOM 0 HD2 LYS A 18 19.037 7.679 1.785 1.00 0.00 H new ATOM 0 HD3 LYS A 18 18.287 8.699 2.998 1.00 0.00 H new ATOM 0 HE2 LYS A 18 21.023 9.602 2.615 1.00 0.00 H new ATOM 0 HE3 LYS A 18 20.270 9.447 1.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 19.737 11.593 1.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 18.316 10.689 2.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 19.311 11.038 3.361 1.00 0.00 H new HETATM 291 N NH2 A 19 19.291 10.526 7.063 1.00 0.00 N TER 294 NH2 A 19