USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 164 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 ASP N :NH3+ -163:sc= 0.0185 (180deg=0.00506) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0153 X(o=-0.015,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.019 5.172 -5.299 1.00 0.00 N ATOM 2 CA ASP A 1 0.100 4.733 -4.210 1.00 0.00 C ATOM 3 C ASP A 1 0.905 4.241 -3.004 1.00 0.00 C ATOM 4 O ASP A 1 0.887 4.842 -1.947 1.00 0.00 O ATOM 5 CB ASP A 1 -0.714 3.589 -4.817 1.00 0.00 C ATOM 6 CG ASP A 1 -2.175 3.711 -4.379 1.00 0.00 C ATOM 7 OD1 ASP A 1 -2.764 2.692 -4.058 1.00 0.00 O ATOM 8 OD2 ASP A 1 -2.680 4.822 -4.373 1.00 0.00 O1- ATOM 0 H1 ASP A 1 0.496 5.759 -5.979 1.00 0.00 H new ATOM 0 H2 ASP A 1 1.800 5.726 -4.892 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.404 4.338 -5.786 1.00 0.00 H new ATOM 0 HA ASP A 1 -0.537 5.543 -3.855 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -0.646 3.618 -5.905 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -0.307 2.630 -4.497 1.00 0.00 H new ATOM 15 N ILE A 2 1.612 3.153 -3.155 1.00 0.00 N ATOM 16 CA ILE A 2 2.421 2.620 -2.019 1.00 0.00 C ATOM 17 C ILE A 2 3.757 2.079 -2.537 1.00 0.00 C ATOM 18 O ILE A 2 4.108 0.939 -2.306 1.00 0.00 O ATOM 19 CB ILE A 2 1.570 1.495 -1.421 1.00 0.00 C ATOM 20 CG1 ILE A 2 2.274 0.921 -0.187 1.00 0.00 C ATOM 21 CG2 ILE A 2 1.370 0.385 -2.456 1.00 0.00 C ATOM 22 CD1 ILE A 2 1.646 1.505 1.079 1.00 0.00 C ATOM 0 H ILE A 2 1.665 2.609 -4.016 1.00 0.00 H new ATOM 0 HA ILE A 2 2.656 3.384 -1.278 1.00 0.00 H new ATOM 0 HB ILE A 2 0.598 1.897 -1.134 1.00 0.00 H new ATOM 0 HG12 ILE A 2 2.189 -0.166 -0.180 1.00 0.00 H new ATOM 0 HG13 ILE A 2 3.338 1.157 -0.220 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.764 -0.411 -2.023 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.864 0.791 -3.332 1.00 0.00 H new ATOM 0 HG23 ILE A 2 2.340 -0.016 -2.751 1.00 0.00 H new ATOM 0 HD11 ILE A 2 2.148 1.096 1.956 1.00 0.00 H new ATOM 0 HD12 ILE A 2 1.754 2.590 1.072 1.00 0.00 H new ATOM 0 HD13 ILE A 2 0.588 1.246 1.113 1.00 0.00 H new ATOM 34 N PHE A 3 4.501 2.892 -3.238 1.00 0.00 N ATOM 35 CA PHE A 3 5.814 2.429 -3.778 1.00 0.00 C ATOM 36 C PHE A 3 6.933 3.385 -3.349 1.00 0.00 C ATOM 37 O PHE A 3 8.046 3.303 -3.829 1.00 0.00 O ATOM 38 CB PHE A 3 5.654 2.444 -5.303 1.00 0.00 C ATOM 39 CG PHE A 3 4.325 1.832 -5.685 1.00 0.00 C ATOM 40 CD1 PHE A 3 3.996 0.544 -5.248 1.00 0.00 C ATOM 41 CD2 PHE A 3 3.423 2.557 -6.472 1.00 0.00 C ATOM 42 CE1 PHE A 3 2.763 -0.019 -5.597 1.00 0.00 C ATOM 43 CE2 PHE A 3 2.190 1.993 -6.822 1.00 0.00 C ATOM 44 CZ PHE A 3 1.859 0.705 -6.385 1.00 0.00 C ATOM 0 H PHE A 3 4.257 3.857 -3.461 1.00 0.00 H new ATOM 0 HA PHE A 3 6.080 1.439 -3.408 1.00 0.00 H new ATOM 0 HB2 PHE A 3 5.714 3.467 -5.674 1.00 0.00 H new ATOM 0 HB3 PHE A 3 6.468 1.888 -5.769 1.00 0.00 H new ATOM 0 HD1 PHE A 3 4.693 -0.015 -4.642 1.00 0.00 H new ATOM 0 HD2 PHE A 3 3.678 3.551 -6.809 1.00 0.00 H new ATOM 0 HE1 PHE A 3 2.508 -1.012 -5.258 1.00 0.00 H new ATOM 0 HE2 PHE A 3 1.494 2.552 -7.430 1.00 0.00 H new ATOM 0 HZ PHE A 3 0.908 0.270 -6.655 1.00 0.00 H new ATOM 54 N GLY A 4 6.647 4.289 -2.449 1.00 0.00 N ATOM 55 CA GLY A 4 7.694 5.246 -1.991 1.00 0.00 C ATOM 56 C GLY A 4 8.018 4.994 -0.515 1.00 0.00 C ATOM 57 O GLY A 4 8.974 5.524 0.016 1.00 0.00 O ATOM 0 H GLY A 4 5.733 4.405 -2.012 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.594 5.131 -2.595 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.348 6.271 -2.127 1.00 0.00 H new ATOM 61 N ALA A 5 7.231 4.191 0.154 1.00 0.00 N ATOM 62 CA ALA A 5 7.498 3.909 1.595 1.00 0.00 C ATOM 63 C ALA A 5 8.418 2.693 1.735 1.00 0.00 C ATOM 64 O ALA A 5 9.355 2.696 2.510 1.00 0.00 O ATOM 65 CB ALA A 5 6.128 3.614 2.200 1.00 0.00 C ATOM 0 H ALA A 5 6.415 3.719 -0.236 1.00 0.00 H new ATOM 0 HA ALA A 5 7.994 4.742 2.093 1.00 0.00 H new ATOM 0 HB1 ALA A 5 6.239 3.396 3.262 1.00 0.00 H new ATOM 0 HB2 ALA A 5 5.480 4.481 2.073 1.00 0.00 H new ATOM 0 HB3 ALA A 5 5.686 2.754 1.697 1.00 0.00 H new ATOM 71 N ILE A 6 8.156 1.654 0.990 1.00 0.00 N ATOM 72 CA ILE A 6 9.014 0.435 1.076 1.00 0.00 C ATOM 73 C ILE A 6 10.293 0.622 0.250 1.00 0.00 C ATOM 74 O ILE A 6 11.256 -0.102 0.410 1.00 0.00 O ATOM 75 CB ILE A 6 8.150 -0.696 0.507 1.00 0.00 C ATOM 76 CG1 ILE A 6 8.902 -2.026 0.629 1.00 0.00 C ATOM 77 CG2 ILE A 6 7.834 -0.422 -0.967 1.00 0.00 C ATOM 78 CD1 ILE A 6 8.387 -2.799 1.846 1.00 0.00 C ATOM 0 H ILE A 6 7.385 1.595 0.325 1.00 0.00 H new ATOM 0 HA ILE A 6 9.335 0.224 2.096 1.00 0.00 H new ATOM 0 HB ILE A 6 7.218 -0.750 1.069 1.00 0.00 H new ATOM 0 HG12 ILE A 6 8.763 -2.618 -0.276 1.00 0.00 H new ATOM 0 HG13 ILE A 6 9.972 -1.842 0.729 1.00 0.00 H new ATOM 0 HG21 ILE A 6 7.220 -1.230 -1.364 1.00 0.00 H new ATOM 0 HG22 ILE A 6 7.294 0.521 -1.054 1.00 0.00 H new ATOM 0 HG23 ILE A 6 8.763 -0.361 -1.533 1.00 0.00 H new ATOM 0 HD11 ILE A 6 8.923 -3.744 1.930 1.00 0.00 H new ATOM 0 HD12 ILE A 6 8.549 -2.208 2.748 1.00 0.00 H new ATOM 0 HD13 ILE A 6 7.321 -2.996 1.728 1.00 0.00 H new ATOM 90 N TRP A 7 10.311 1.587 -0.634 1.00 0.00 N ATOM 91 CA TRP A 7 11.531 1.811 -1.467 1.00 0.00 C ATOM 92 C TRP A 7 12.686 2.332 -0.597 1.00 0.00 C ATOM 93 O TRP A 7 13.761 1.765 -0.604 1.00 0.00 O ATOM 94 CB TRP A 7 11.121 2.847 -2.520 1.00 0.00 C ATOM 95 CG TRP A 7 10.962 2.181 -3.853 1.00 0.00 C ATOM 96 CD1 TRP A 7 10.447 0.945 -4.052 1.00 0.00 C ATOM 97 CD2 TRP A 7 11.309 2.695 -5.172 1.00 0.00 C ATOM 98 NE1 TRP A 7 10.459 0.668 -5.406 1.00 0.00 N ATOM 99 CE2 TRP A 7 10.981 1.715 -6.139 1.00 0.00 C ATOM 100 CE3 TRP A 7 11.873 3.904 -5.620 1.00 0.00 C ATOM 101 CZ2 TRP A 7 11.202 1.927 -7.500 1.00 0.00 C ATOM 102 CZ3 TRP A 7 12.098 4.120 -6.989 1.00 0.00 C ATOM 103 CH2 TRP A 7 11.763 3.133 -7.927 1.00 0.00 C ATOM 0 H TRP A 7 9.537 2.227 -0.814 1.00 0.00 H new ATOM 0 HA TRP A 7 11.885 0.891 -1.932 1.00 0.00 H new ATOM 0 HB2 TRP A 7 10.186 3.325 -2.228 1.00 0.00 H new ATOM 0 HB3 TRP A 7 11.874 3.632 -2.583 1.00 0.00 H new ATOM 0 HD1 TRP A 7 10.086 0.283 -3.279 1.00 0.00 H new ATOM 0 HE1 TRP A 7 10.123 -0.204 -5.814 1.00 0.00 H new ATOM 0 HE3 TRP A 7 12.135 4.671 -4.906 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 10.941 1.164 -8.219 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 12.532 5.052 -7.321 1.00 0.00 H new ATOM 0 HH2 TRP A 7 11.939 3.305 -8.979 1.00 0.00 H new ATOM 114 N PRO A 8 12.433 3.393 0.135 1.00 0.00 N ATOM 115 CA PRO A 8 13.484 3.965 1.018 1.00 0.00 C ATOM 116 C PRO A 8 13.982 2.905 2.001 1.00 0.00 C ATOM 117 O PRO A 8 15.114 2.936 2.437 1.00 0.00 O ATOM 118 CB PRO A 8 12.776 5.093 1.767 1.00 0.00 C ATOM 119 CG PRO A 8 11.543 5.392 0.976 1.00 0.00 C ATOM 120 CD PRO A 8 11.180 4.146 0.215 1.00 0.00 C ATOM 0 HA PRO A 8 14.354 4.315 0.462 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.525 4.791 2.784 1.00 0.00 H new ATOM 0 HB3 PRO A 8 13.415 5.973 1.844 1.00 0.00 H new ATOM 0 HG2 PRO A 8 10.728 5.690 1.635 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.719 6.222 0.291 1.00 0.00 H new ATOM 0 HD2 PRO A 8 10.406 3.577 0.730 1.00 0.00 H new ATOM 0 HD3 PRO A 8 10.795 4.384 -0.777 1.00 0.00 H new ATOM 128 N LEU A 9 13.143 1.970 2.351 1.00 0.00 N ATOM 129 CA LEU A 9 13.569 0.908 3.305 1.00 0.00 C ATOM 130 C LEU A 9 14.616 0.006 2.646 1.00 0.00 C ATOM 131 O LEU A 9 15.704 -0.173 3.158 1.00 0.00 O ATOM 132 CB LEU A 9 12.297 0.120 3.619 1.00 0.00 C ATOM 133 CG LEU A 9 12.624 -1.012 4.596 1.00 0.00 C ATOM 134 CD1 LEU A 9 12.152 -0.630 6.001 1.00 0.00 C ATOM 135 CD2 LEU A 9 11.914 -2.292 4.150 1.00 0.00 C ATOM 0 H LEU A 9 12.182 1.895 2.018 1.00 0.00 H new ATOM 0 HA LEU A 9 14.022 1.317 4.208 1.00 0.00 H new ATOM 0 HB2 LEU A 9 11.545 0.781 4.050 1.00 0.00 H new ATOM 0 HB3 LEU A 9 11.874 -0.289 2.701 1.00 0.00 H new ATOM 0 HG LEU A 9 13.701 -1.179 4.609 1.00 0.00 H new ATOM 0 HD11 LEU A 9 12.386 -1.437 6.695 1.00 0.00 H new ATOM 0 HD12 LEU A 9 12.659 0.281 6.320 1.00 0.00 H new ATOM 0 HD13 LEU A 9 11.075 -0.461 5.990 1.00 0.00 H new ATOM 0 HD21 LEU A 9 12.147 -3.098 4.846 1.00 0.00 H new ATOM 0 HD22 LEU A 9 10.837 -2.125 4.136 1.00 0.00 H new ATOM 0 HD23 LEU A 9 12.252 -2.566 3.151 1.00 0.00 H new ATOM 147 N ALA A 10 14.299 -0.558 1.509 1.00 0.00 N ATOM 148 CA ALA A 10 15.282 -1.442 0.816 1.00 0.00 C ATOM 149 C ALA A 10 16.577 -0.674 0.555 1.00 0.00 C ATOM 150 O ALA A 10 17.661 -1.216 0.634 1.00 0.00 O ATOM 151 CB ALA A 10 14.614 -1.830 -0.504 1.00 0.00 C ATOM 0 H ALA A 10 13.405 -0.445 1.032 1.00 0.00 H new ATOM 0 HA ALA A 10 15.540 -2.319 1.410 1.00 0.00 H new ATOM 0 HB1 ALA A 10 15.279 -2.482 -1.070 1.00 0.00 H new ATOM 0 HB2 ALA A 10 13.680 -2.354 -0.299 1.00 0.00 H new ATOM 0 HB3 ALA A 10 14.406 -0.931 -1.084 1.00 0.00 H new ATOM 157 N LEU A 11 16.466 0.591 0.252 1.00 0.00 N ATOM 158 CA LEU A 11 17.686 1.405 -0.006 1.00 0.00 C ATOM 159 C LEU A 11 18.499 1.537 1.282 1.00 0.00 C ATOM 160 O LEU A 11 19.708 1.412 1.281 1.00 0.00 O ATOM 161 CB LEU A 11 17.169 2.772 -0.459 1.00 0.00 C ATOM 162 CG LEU A 11 16.500 2.639 -1.828 1.00 0.00 C ATOM 163 CD1 LEU A 11 15.818 3.959 -2.194 1.00 0.00 C ATOM 164 CD2 LEU A 11 17.557 2.303 -2.882 1.00 0.00 C ATOM 0 H LEU A 11 15.583 1.095 0.172 1.00 0.00 H new ATOM 0 HA LEU A 11 18.337 0.954 -0.755 1.00 0.00 H new ATOM 0 HB2 LEU A 11 16.457 3.162 0.268 1.00 0.00 H new ATOM 0 HB3 LEU A 11 17.993 3.484 -0.513 1.00 0.00 H new ATOM 0 HG LEU A 11 15.756 1.843 -1.792 1.00 0.00 H new ATOM 0 HD11 LEU A 11 15.341 3.864 -3.170 1.00 0.00 H new ATOM 0 HD12 LEU A 11 15.065 4.199 -1.444 1.00 0.00 H new ATOM 0 HD13 LEU A 11 16.562 4.755 -2.230 1.00 0.00 H new ATOM 0 HD21 LEU A 11 17.081 2.208 -3.858 1.00 0.00 H new ATOM 0 HD22 LEU A 11 18.301 3.099 -2.917 1.00 0.00 H new ATOM 0 HD23 LEU A 11 18.043 1.363 -2.623 1.00 0.00 H new ATOM 176 N GLY A 12 17.841 1.782 2.383 1.00 0.00 N ATOM 177 CA GLY A 12 18.571 1.915 3.674 1.00 0.00 C ATOM 178 C GLY A 12 19.217 0.574 4.027 1.00 0.00 C ATOM 179 O GLY A 12 20.213 0.519 4.721 1.00 0.00 O ATOM 0 H GLY A 12 16.829 1.896 2.443 1.00 0.00 H new ATOM 0 HA2 GLY A 12 19.333 2.690 3.596 1.00 0.00 H new ATOM 0 HA3 GLY A 12 17.885 2.221 4.464 1.00 0.00 H new ATOM 183 N ALA A 13 18.660 -0.507 3.547 1.00 0.00 N ATOM 184 CA ALA A 13 19.248 -1.845 3.847 1.00 0.00 C ATOM 185 C ALA A 13 20.517 -2.041 3.018 1.00 0.00 C ATOM 186 O ALA A 13 21.529 -2.505 3.509 1.00 0.00 O ATOM 187 CB ALA A 13 18.177 -2.855 3.440 1.00 0.00 C ATOM 0 H ALA A 13 17.825 -0.521 2.961 1.00 0.00 H new ATOM 0 HA ALA A 13 19.523 -1.956 4.896 1.00 0.00 H new ATOM 0 HB1 ALA A 13 18.538 -3.865 3.632 1.00 0.00 H new ATOM 0 HB2 ALA A 13 17.271 -2.677 4.019 1.00 0.00 H new ATOM 0 HB3 ALA A 13 17.957 -2.744 2.378 1.00 0.00 H new ATOM 193 N LEU A 14 20.472 -1.681 1.764 1.00 0.00 N ATOM 194 CA LEU A 14 21.674 -1.832 0.895 1.00 0.00 C ATOM 195 C LEU A 14 22.756 -0.839 1.327 1.00 0.00 C ATOM 196 O LEU A 14 23.921 -1.007 1.022 1.00 0.00 O ATOM 197 CB LEU A 14 21.188 -1.515 -0.521 1.00 0.00 C ATOM 198 CG LEU A 14 20.083 -2.495 -0.919 1.00 0.00 C ATOM 199 CD1 LEU A 14 19.495 -2.082 -2.269 1.00 0.00 C ATOM 200 CD2 LEU A 14 20.669 -3.905 -1.031 1.00 0.00 C ATOM 0 H LEU A 14 19.652 -1.288 1.303 1.00 0.00 H new ATOM 0 HA LEU A 14 22.109 -2.830 0.958 1.00 0.00 H new ATOM 0 HB2 LEU A 14 20.814 -0.492 -0.567 1.00 0.00 H new ATOM 0 HB3 LEU A 14 22.018 -1.583 -1.224 1.00 0.00 H new ATOM 0 HG LEU A 14 19.299 -2.484 -0.162 1.00 0.00 H new ATOM 0 HD11 LEU A 14 18.708 -2.781 -2.552 1.00 0.00 H new ATOM 0 HD12 LEU A 14 19.079 -1.078 -2.193 1.00 0.00 H new ATOM 0 HD13 LEU A 14 20.279 -2.093 -3.026 1.00 0.00 H new ATOM 0 HD21 LEU A 14 19.883 -4.604 -1.315 1.00 0.00 H new ATOM 0 HD22 LEU A 14 21.453 -3.914 -1.788 1.00 0.00 H new ATOM 0 HD23 LEU A 14 21.089 -4.202 -0.070 1.00 0.00 H new ATOM 212 N LYS A 15 22.382 0.195 2.038 1.00 0.00 N ATOM 213 CA LYS A 15 23.393 1.194 2.490 1.00 0.00 C ATOM 214 C LYS A 15 24.112 0.682 3.740 1.00 0.00 C ATOM 215 O LYS A 15 25.322 0.755 3.845 1.00 0.00 O ATOM 216 CB LYS A 15 22.591 2.457 2.809 1.00 0.00 C ATOM 217 CG LYS A 15 23.550 3.617 3.078 1.00 0.00 C ATOM 218 CD LYS A 15 22.747 4.874 3.422 1.00 0.00 C ATOM 219 CE LYS A 15 22.318 4.819 4.890 1.00 0.00 C ATOM 220 NZ LYS A 15 21.552 6.077 5.114 1.00 0.00 N1+ ATOM 0 H LYS A 15 21.422 0.389 2.324 1.00 0.00 H new ATOM 0 HA LYS A 15 24.158 1.381 1.736 1.00 0.00 H new ATOM 0 HB2 LYS A 15 21.932 2.702 1.976 1.00 0.00 H new ATOM 0 HB3 LYS A 15 21.956 2.287 3.679 1.00 0.00 H new ATOM 0 HG2 LYS A 15 24.221 3.365 3.899 1.00 0.00 H new ATOM 0 HG3 LYS A 15 24.173 3.799 2.202 1.00 0.00 H new ATOM 0 HD2 LYS A 15 23.349 5.764 3.241 1.00 0.00 H new ATOM 0 HD3 LYS A 15 21.870 4.946 2.778 1.00 0.00 H new ATOM 0 HE2 LYS A 15 21.703 3.941 5.089 1.00 0.00 H new ATOM 0 HE3 LYS A 15 23.182 4.760 5.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 21.224 6.113 6.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 22.165 6.895 4.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 20.732 6.103 4.475 1.00 0.00 H new ATOM 234 N ASN A 16 23.378 0.159 4.684 1.00 0.00 N ATOM 235 CA ASN A 16 24.020 -0.367 5.925 1.00 0.00 C ATOM 236 C ASN A 16 24.872 -1.599 5.598 1.00 0.00 C ATOM 237 O ASN A 16 25.668 -2.046 6.401 1.00 0.00 O ATOM 238 CB ASN A 16 22.859 -0.746 6.846 1.00 0.00 C ATOM 239 CG ASN A 16 23.363 -0.848 8.288 1.00 0.00 C ATOM 240 OD1 ASN A 16 23.278 0.102 9.041 1.00 0.00 O ATOM 241 ND2 ASN A 16 23.887 -1.967 8.705 1.00 0.00 N ATOM 0 H ASN A 16 22.362 0.073 4.651 1.00 0.00 H new ATOM 0 HA ASN A 16 24.683 0.364 6.388 1.00 0.00 H new ATOM 0 HB2 ASN A 16 22.068 0.001 6.778 1.00 0.00 H new ATOM 0 HB3 ASN A 16 22.427 -1.697 6.532 1.00 0.00 H new ATOM 0 HD21 ASN A 16 24.226 -2.045 9.664 1.00 0.00 H new ATOM 0 HD22 ASN A 16 23.958 -2.764 8.072 1.00 0.00 H new ATOM 248 N LEU A 17 24.711 -2.150 4.422 1.00 0.00 N ATOM 249 CA LEU A 17 25.509 -3.350 4.038 1.00 0.00 C ATOM 250 C LEU A 17 26.964 -2.948 3.768 1.00 0.00 C ATOM 251 O LEU A 17 27.877 -3.415 4.419 1.00 0.00 O ATOM 252 CB LEU A 17 24.832 -3.875 2.763 1.00 0.00 C ATOM 253 CG LEU A 17 25.767 -4.832 2.014 1.00 0.00 C ATOM 254 CD1 LEU A 17 26.176 -5.984 2.935 1.00 0.00 C ATOM 255 CD2 LEU A 17 25.042 -5.396 0.789 1.00 0.00 C ATOM 0 H LEU A 17 24.059 -1.819 3.711 1.00 0.00 H new ATOM 0 HA LEU A 17 25.537 -4.108 4.821 1.00 0.00 H new ATOM 0 HB2 LEU A 17 23.906 -4.389 3.021 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.563 -3.040 2.117 1.00 0.00 H new ATOM 0 HG LEU A 17 26.658 -4.290 1.697 1.00 0.00 H new ATOM 0 HD11 LEU A 17 26.840 -6.661 2.398 1.00 0.00 H new ATOM 0 HD12 LEU A 17 26.693 -5.586 3.808 1.00 0.00 H new ATOM 0 HD13 LEU A 17 25.287 -6.527 3.256 1.00 0.00 H new ATOM 0 HD21 LEU A 17 25.705 -6.077 0.255 1.00 0.00 H new ATOM 0 HD22 LEU A 17 24.151 -5.935 1.110 1.00 0.00 H new ATOM 0 HD23 LEU A 17 24.753 -4.578 0.129 1.00 0.00 H new ATOM 267 N ILE A 18 27.183 -2.086 2.812 1.00 0.00 N ATOM 268 CA ILE A 18 28.579 -1.653 2.497 1.00 0.00 C ATOM 269 C ILE A 18 28.629 -0.139 2.289 1.00 0.00 C ATOM 270 O ILE A 18 29.493 0.373 1.603 1.00 0.00 O ATOM 271 CB ILE A 18 28.944 -2.370 1.196 1.00 0.00 C ATOM 272 CG1 ILE A 18 27.866 -2.086 0.150 1.00 0.00 C ATOM 273 CG2 ILE A 18 29.045 -3.879 1.441 1.00 0.00 C ATOM 274 CD1 ILE A 18 28.310 -2.635 -1.207 1.00 0.00 C ATOM 0 H ILE A 18 26.457 -1.662 2.234 1.00 0.00 H new ATOM 0 HA ILE A 18 29.269 -1.895 3.305 1.00 0.00 H new ATOM 0 HB ILE A 18 29.908 -2.007 0.838 1.00 0.00 H new ATOM 0 HG12 ILE A 18 26.924 -2.546 0.449 1.00 0.00 H new ATOM 0 HG13 ILE A 18 27.688 -1.013 0.079 1.00 0.00 H new ATOM 0 HG21 ILE A 18 29.305 -4.382 0.510 1.00 0.00 H new ATOM 0 HG22 ILE A 18 29.815 -4.076 2.187 1.00 0.00 H new ATOM 0 HG23 ILE A 18 28.087 -4.254 1.801 1.00 0.00 H new ATOM 0 HD11 ILE A 18 27.540 -2.432 -1.951 1.00 0.00 H new ATOM 0 HD12 ILE A 18 29.241 -2.154 -1.507 1.00 0.00 H new ATOM 0 HD13 ILE A 18 28.466 -3.711 -1.131 1.00 0.00 H new ATOM 286 N LYS A 19 27.704 0.580 2.863 1.00 0.00 N ATOM 287 CA LYS A 19 27.695 2.061 2.683 1.00 0.00 C ATOM 288 C LYS A 19 27.503 2.760 4.032 1.00 0.00 C ATOM 289 O LYS A 19 27.248 3.947 4.089 1.00 0.00 O ATOM 290 CB LYS A 19 26.507 2.349 1.758 1.00 0.00 C ATOM 291 CG LYS A 19 26.378 1.244 0.701 1.00 0.00 C ATOM 292 CD LYS A 19 25.681 1.801 -0.543 1.00 0.00 C ATOM 293 CE LYS A 19 26.309 1.190 -1.798 1.00 0.00 C ATOM 294 NZ LYS A 19 25.853 2.059 -2.919 1.00 0.00 N1+ ATOM 0 H LYS A 19 26.955 0.208 3.448 1.00 0.00 H new ATOM 0 HA LYS A 19 28.633 2.426 2.265 1.00 0.00 H new ATOM 0 HB2 LYS A 19 25.589 2.412 2.342 1.00 0.00 H new ATOM 0 HB3 LYS A 19 26.642 3.315 1.271 1.00 0.00 H new ATOM 0 HG2 LYS A 19 27.364 0.862 0.437 1.00 0.00 H new ATOM 0 HG3 LYS A 19 25.809 0.406 1.104 1.00 0.00 H new ATOM 0 HD2 LYS A 19 24.616 1.573 -0.509 1.00 0.00 H new ATOM 0 HD3 LYS A 19 25.774 2.887 -0.569 1.00 0.00 H new ATOM 0 HE2 LYS A 19 27.397 1.175 -1.728 1.00 0.00 H new ATOM 0 HE3 LYS A 19 25.984 0.159 -1.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 26.243 1.703 -3.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 24.814 2.049 -2.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 26.183 3.032 -2.760 1.00 0.00 H new HETATM 308 N NH2 A 20 27.616 2.069 5.134 1.00 0.00 N TER 311 NH2 A 20