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= 0.0147 (180deg=0.00251) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 0.875 4.494 -4.826 1.00 0.00 N ATOM 2 CA ASP A 1 0.001 3.825 -3.818 1.00 0.00 C ATOM 3 C ASP A 1 0.821 3.423 -2.590 1.00 0.00 C ATOM 4 O ASP A 1 0.594 3.903 -1.496 1.00 0.00 O ATOM 5 CB ASP A 1 -0.544 2.585 -4.529 1.00 0.00 C ATOM 6 CG ASP A 1 -1.652 1.958 -3.681 1.00 0.00 C ATOM 7 OD1 ASP A 1 -1.334 1.127 -2.847 1.00 0.00 O ATOM 8 OD2 ASP A 1 -2.800 2.318 -3.881 1.00 0.00 O1- ATOM 0 H1 ASP A 1 0.285 5.011 -5.508 1.00 0.00 H new ATOM 0 H2 ASP A 1 1.513 5.160 -4.345 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.437 3.777 -5.328 1.00 0.00 H new ATOM 0 HA ASP A 1 -0.798 4.477 -3.465 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -0.932 2.856 -5.511 1.00 0.00 H new ATOM 0 HB3 ASP A 1 0.257 1.864 -4.691 1.00 0.00 H new ATOM 15 N ILE A 2 1.772 2.544 -2.761 1.00 0.00 N ATOM 16 CA ILE A 2 2.607 2.109 -1.603 1.00 0.00 C ATOM 17 C ILE A 2 3.982 1.639 -2.091 1.00 0.00 C ATOM 18 O ILE A 2 4.389 0.519 -1.851 1.00 0.00 O ATOM 19 CB ILE A 2 1.825 0.955 -0.966 1.00 0.00 C ATOM 20 CG1 ILE A 2 2.512 0.532 0.335 1.00 0.00 C ATOM 21 CG2 ILE A 2 1.773 -0.235 -1.928 1.00 0.00 C ATOM 22 CD1 ILE A 2 2.101 1.483 1.461 1.00 0.00 C ATOM 0 H ILE A 2 2.007 2.108 -3.653 1.00 0.00 H new ATOM 0 HA ILE A 2 2.788 2.914 -0.891 1.00 0.00 H new ATOM 0 HB ILE A 2 0.808 1.285 -0.753 1.00 0.00 H new ATOM 0 HG12 ILE A 2 2.235 -0.491 0.589 1.00 0.00 H new ATOM 0 HG13 ILE A 2 3.595 0.547 0.209 1.00 0.00 H new ATOM 0 HG21 ILE A 2 1.216 -1.051 -1.468 1.00 0.00 H new ATOM 0 HG22 ILE A 2 1.280 0.066 -2.852 1.00 0.00 H new ATOM 0 HG23 ILE A 2 2.787 -0.568 -2.150 1.00 0.00 H new ATOM 0 HD11 ILE A 2 2.590 1.182 2.388 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.400 2.500 1.206 1.00 0.00 H new ATOM 0 HD13 ILE A 2 1.020 1.445 1.592 1.00 0.00 H new ATOM 34 N PHE A 3 4.696 2.488 -2.780 1.00 0.00 N ATOM 35 CA PHE A 3 6.041 2.091 -3.292 1.00 0.00 C ATOM 36 C PHE A 3 7.103 3.097 -2.835 1.00 0.00 C ATOM 37 O PHE A 3 8.251 2.752 -2.634 1.00 0.00 O ATOM 38 CB PHE A 3 5.909 2.104 -4.819 1.00 0.00 C ATOM 39 CG PHE A 3 4.640 1.387 -5.224 1.00 0.00 C ATOM 40 CD1 PHE A 3 4.503 0.015 -4.979 1.00 0.00 C ATOM 41 CD2 PHE A 3 3.600 2.097 -5.836 1.00 0.00 C ATOM 42 CE1 PHE A 3 3.325 -0.646 -5.348 1.00 0.00 C ATOM 43 CE2 PHE A 3 2.422 1.435 -6.204 1.00 0.00 C ATOM 44 CZ PHE A 3 2.285 0.063 -5.960 1.00 0.00 C ATOM 0 H PHE A 3 4.407 3.439 -3.011 1.00 0.00 H new ATOM 0 HA PHE A 3 6.350 1.114 -2.919 1.00 0.00 H new ATOM 0 HB2 PHE A 3 5.891 3.131 -5.184 1.00 0.00 H new ATOM 0 HB3 PHE A 3 6.773 1.620 -5.273 1.00 0.00 H new ATOM 0 HD1 PHE A 3 5.305 -0.533 -4.506 1.00 0.00 H new ATOM 0 HD2 PHE A 3 3.706 3.155 -6.024 1.00 0.00 H new ATOM 0 HE1 PHE A 3 3.219 -1.704 -5.160 1.00 0.00 H new ATOM 0 HE2 PHE A 3 1.620 1.983 -6.676 1.00 0.00 H new ATOM 0 HZ PHE A 3 1.377 -0.448 -6.244 1.00 0.00 H new ATOM 54 N GLY A 4 6.728 4.337 -2.667 1.00 0.00 N ATOM 55 CA GLY A 4 7.713 5.364 -2.221 1.00 0.00 C ATOM 56 C GLY A 4 8.084 5.125 -0.755 1.00 0.00 C ATOM 57 O GLY A 4 9.100 5.595 -0.281 1.00 0.00 O ATOM 0 H GLY A 4 5.781 4.683 -2.820 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.606 5.319 -2.844 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.291 6.362 -2.341 1.00 0.00 H new ATOM 61 N ALA A 5 7.270 4.401 -0.030 1.00 0.00 N ATOM 62 CA ALA A 5 7.581 4.136 1.406 1.00 0.00 C ATOM 63 C ALA A 5 8.425 2.867 1.542 1.00 0.00 C ATOM 64 O ALA A 5 9.354 2.809 2.325 1.00 0.00 O ATOM 65 CB ALA A 5 6.219 3.947 2.075 1.00 0.00 C ATOM 0 H ALA A 5 6.404 3.982 -0.370 1.00 0.00 H new ATOM 0 HA ALA A 5 8.152 4.945 1.860 1.00 0.00 H new ATOM 0 HB1 ALA A 5 6.360 3.747 3.137 1.00 0.00 H new ATOM 0 HB2 ALA A 5 5.624 4.852 1.952 1.00 0.00 H new ATOM 0 HB3 ALA A 5 5.700 3.107 1.613 1.00 0.00 H new ATOM 71 N ILE A 6 8.110 1.851 0.784 1.00 0.00 N ATOM 72 CA ILE A 6 8.894 0.584 0.867 1.00 0.00 C ATOM 73 C ILE A 6 10.210 0.712 0.088 1.00 0.00 C ATOM 74 O ILE A 6 11.077 -0.135 0.181 1.00 0.00 O ATOM 75 CB ILE A 6 7.993 -0.483 0.238 1.00 0.00 C ATOM 76 CG1 ILE A 6 8.687 -1.846 0.315 1.00 0.00 C ATOM 77 CG2 ILE A 6 7.716 -0.132 -1.228 1.00 0.00 C ATOM 78 CD1 ILE A 6 7.641 -2.940 0.539 1.00 0.00 C ATOM 0 H ILE A 6 7.344 1.843 0.111 1.00 0.00 H new ATOM 0 HA ILE A 6 9.164 0.335 1.893 1.00 0.00 H new ATOM 0 HB ILE A 6 7.049 -0.522 0.782 1.00 0.00 H new ATOM 0 HG12 ILE A 6 9.238 -2.038 -0.606 1.00 0.00 H new ATOM 0 HG13 ILE A 6 9.413 -1.851 1.128 1.00 0.00 H new ATOM 0 HG21 ILE A 6 7.075 -0.895 -1.670 1.00 0.00 H new ATOM 0 HG22 ILE A 6 7.219 0.836 -1.283 1.00 0.00 H new ATOM 0 HG23 ILE A 6 8.657 -0.088 -1.776 1.00 0.00 H new ATOM 0 HD11 ILE A 6 8.135 -3.910 0.594 1.00 0.00 H new ATOM 0 HD12 ILE A 6 7.110 -2.750 1.472 1.00 0.00 H new ATOM 0 HD13 ILE A 6 6.932 -2.940 -0.289 1.00 0.00 H new ATOM 90 N TRP A 7 10.367 1.759 -0.682 1.00 0.00 N ATOM 91 CA TRP A 7 11.629 1.928 -1.461 1.00 0.00 C ATOM 92 C TRP A 7 12.764 2.393 -0.537 1.00 0.00 C ATOM 93 O TRP A 7 13.804 1.768 -0.484 1.00 0.00 O ATOM 94 CB TRP A 7 11.312 2.986 -2.522 1.00 0.00 C ATOM 95 CG TRP A 7 11.153 2.328 -3.858 1.00 0.00 C ATOM 96 CD1 TRP A 7 10.437 1.203 -4.090 1.00 0.00 C ATOM 97 CD2 TRP A 7 11.704 2.736 -5.144 1.00 0.00 C ATOM 98 NE1 TRP A 7 10.516 0.895 -5.436 1.00 0.00 N ATOM 99 CE2 TRP A 7 11.285 1.809 -6.128 1.00 0.00 C ATOM 100 CE3 TRP A 7 12.519 3.808 -5.548 1.00 0.00 C ATOM 101 CZ2 TRP A 7 11.661 1.942 -7.465 1.00 0.00 C ATOM 102 CZ3 TRP A 7 12.900 3.945 -6.893 1.00 0.00 C ATOM 103 CH2 TRP A 7 12.471 3.014 -7.849 1.00 0.00 C ATOM 0 H TRP A 7 9.678 2.501 -0.804 1.00 0.00 H new ATOM 0 HA TRP A 7 11.961 0.995 -1.917 1.00 0.00 H new ATOM 0 HB2 TRP A 7 10.399 3.519 -2.257 1.00 0.00 H new ATOM 0 HB3 TRP A 7 12.112 3.725 -2.563 1.00 0.00 H new ATOM 0 HD1 TRP A 7 9.894 0.639 -3.347 1.00 0.00 H new ATOM 0 HE1 TRP A 7 10.061 0.090 -5.866 1.00 0.00 H new ATOM 0 HE3 TRP A 7 12.854 4.531 -4.819 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 11.328 1.222 -8.198 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 13.527 4.772 -7.192 1.00 0.00 H new ATOM 0 HH2 TRP A 7 12.766 3.125 -8.882 1.00 0.00 H new ATOM 114 N PRO A 8 12.532 3.472 0.176 1.00 0.00 N ATOM 115 CA PRO A 8 13.562 3.993 1.111 1.00 0.00 C ATOM 116 C PRO A 8 13.981 2.904 2.100 1.00 0.00 C ATOM 117 O PRO A 8 15.081 2.909 2.615 1.00 0.00 O ATOM 118 CB PRO A 8 12.862 5.133 1.845 1.00 0.00 C ATOM 119 CG PRO A 8 11.695 5.507 0.990 1.00 0.00 C ATOM 120 CD PRO A 8 11.318 4.294 0.183 1.00 0.00 C ATOM 0 HA PRO A 8 14.467 4.318 0.598 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.536 4.819 2.837 1.00 0.00 H new ATOM 0 HB3 PRO A 8 13.533 5.980 1.984 1.00 0.00 H new ATOM 0 HG2 PRO A 8 10.857 5.833 1.606 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.951 6.339 0.334 1.00 0.00 H new ATOM 0 HD2 PRO A 8 10.480 3.762 0.633 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.017 4.567 -0.828 1.00 0.00 H new ATOM 128 N LEU A 9 13.108 1.971 2.370 1.00 0.00 N ATOM 129 CA LEU A 9 13.453 0.882 3.326 1.00 0.00 C ATOM 130 C LEU A 9 14.508 -0.043 2.712 1.00 0.00 C ATOM 131 O LEU A 9 15.566 -0.247 3.274 1.00 0.00 O ATOM 132 CB LEU A 9 12.143 0.128 3.559 1.00 0.00 C ATOM 133 CG LEU A 9 12.391 -1.041 4.517 1.00 0.00 C ATOM 134 CD1 LEU A 9 11.454 -0.929 5.721 1.00 0.00 C ATOM 135 CD2 LEU A 9 12.129 -2.364 3.792 1.00 0.00 C ATOM 0 H LEU A 9 12.171 1.917 1.970 1.00 0.00 H new ATOM 0 HA LEU A 9 13.871 1.265 4.257 1.00 0.00 H new ATOM 0 HB2 LEU A 9 11.393 0.800 3.975 1.00 0.00 H new ATOM 0 HB3 LEU A 9 11.750 -0.241 2.612 1.00 0.00 H new ATOM 0 HG LEU A 9 13.426 -1.011 4.858 1.00 0.00 H new ATOM 0 HD11 LEU A 9 11.633 -1.762 6.400 1.00 0.00 H new ATOM 0 HD12 LEU A 9 11.641 0.010 6.242 1.00 0.00 H new ATOM 0 HD13 LEU A 9 10.419 -0.955 5.380 1.00 0.00 H new ATOM 0 HD21 LEU A 9 12.306 -3.195 4.475 1.00 0.00 H new ATOM 0 HD22 LEU A 9 11.095 -2.392 3.447 1.00 0.00 H new ATOM 0 HD23 LEU A 9 12.799 -2.449 2.936 1.00 0.00 H new ATOM 147 N ALA A 10 14.229 -0.599 1.562 1.00 0.00 N ATOM 148 CA ALA A 10 15.222 -1.507 0.913 1.00 0.00 C ATOM 149 C ALA A 10 16.532 -0.756 0.671 1.00 0.00 C ATOM 150 O ALA A 10 17.606 -1.323 0.736 1.00 0.00 O ATOM 151 CB ALA A 10 14.586 -1.917 -0.414 1.00 0.00 C ATOM 0 H ALA A 10 13.360 -0.465 1.045 1.00 0.00 H new ATOM 0 HA ALA A 10 15.456 -2.374 1.531 1.00 0.00 H new ATOM 0 HB1 ALA A 10 15.260 -2.587 -0.949 1.00 0.00 H new ATOM 0 HB2 ALA A 10 13.642 -2.428 -0.223 1.00 0.00 H new ATOM 0 HB3 ALA A 10 14.402 -1.029 -1.019 1.00 0.00 H new ATOM 157 N LEU A 11 16.449 0.517 0.401 1.00 0.00 N ATOM 158 CA LEU A 11 17.687 1.313 0.161 1.00 0.00 C ATOM 159 C LEU A 11 18.465 1.463 1.468 1.00 0.00 C ATOM 160 O LEU A 11 19.677 1.381 1.492 1.00 0.00 O ATOM 161 CB LEU A 11 17.198 2.675 -0.335 1.00 0.00 C ATOM 162 CG LEU A 11 16.541 2.515 -1.705 1.00 0.00 C ATOM 163 CD1 LEU A 11 15.861 3.827 -2.102 1.00 0.00 C ATOM 164 CD2 LEU A 11 17.606 2.159 -2.744 1.00 0.00 C ATOM 0 H LEU A 11 15.577 1.042 0.336 1.00 0.00 H new ATOM 0 HA LEU A 11 18.354 0.840 -0.559 1.00 0.00 H new ATOM 0 HB2 LEU A 11 16.486 3.097 0.374 1.00 0.00 H new ATOM 0 HB3 LEU A 11 18.034 3.371 -0.400 1.00 0.00 H new ATOM 0 HG LEU A 11 15.797 1.719 -1.659 1.00 0.00 H new ATOM 0 HD11 LEU A 11 15.392 3.713 -3.079 1.00 0.00 H new ATOM 0 HD12 LEU A 11 15.101 4.081 -1.363 1.00 0.00 H new ATOM 0 HD13 LEU A 11 16.604 4.623 -2.147 1.00 0.00 H new ATOM 0 HD21 LEU A 11 17.137 2.045 -3.721 1.00 0.00 H new ATOM 0 HD22 LEU A 11 18.350 2.954 -2.789 1.00 0.00 H new ATOM 0 HD23 LEU A 11 18.091 1.224 -2.463 1.00 0.00 H new ATOM 176 N GLY A 12 17.776 1.673 2.557 1.00 0.00 N ATOM 177 CA GLY A 12 18.475 1.820 3.865 1.00 0.00 C ATOM 178 C GLY A 12 19.101 0.480 4.254 1.00 0.00 C ATOM 179 O GLY A 12 20.067 0.427 4.990 1.00 0.00 O ATOM 0 H GLY A 12 16.760 1.749 2.597 1.00 0.00 H new ATOM 0 HA2 GLY A 12 19.245 2.588 3.795 1.00 0.00 H new ATOM 0 HA3 GLY A 12 17.772 2.143 4.633 1.00 0.00 H new ATOM 183 N ALA A 13 18.563 -0.603 3.758 1.00 0.00 N ATOM 184 CA ALA A 13 19.132 -1.940 4.092 1.00 0.00 C ATOM 185 C ALA A 13 20.404 -2.172 3.277 1.00 0.00 C ATOM 186 O ALA A 13 21.387 -2.689 3.772 1.00 0.00 O ATOM 187 CB ALA A 13 18.049 -2.944 3.697 1.00 0.00 C ATOM 0 H ALA A 13 17.754 -0.619 3.136 1.00 0.00 H new ATOM 0 HA ALA A 13 19.399 -2.031 5.145 1.00 0.00 H new ATOM 0 HB1 ALA A 13 18.394 -3.955 3.913 1.00 0.00 H new ATOM 0 HB2 ALA A 13 17.141 -2.741 4.264 1.00 0.00 H new ATOM 0 HB3 ALA A 13 17.839 -2.852 2.631 1.00 0.00 H new ATOM 193 N LEU A 14 20.391 -1.785 2.030 1.00 0.00 N ATOM 194 CA LEU A 14 21.598 -1.971 1.176 1.00 0.00 C ATOM 195 C LEU A 14 22.660 -0.921 1.529 1.00 0.00 C ATOM 196 O LEU A 14 23.811 -1.045 1.158 1.00 0.00 O ATOM 197 CB LEU A 14 21.107 -1.774 -0.260 1.00 0.00 C ATOM 198 CG LEU A 14 20.033 -2.816 -0.587 1.00 0.00 C ATOM 199 CD1 LEU A 14 19.488 -2.563 -1.994 1.00 0.00 C ATOM 200 CD2 LEU A 14 20.645 -4.217 -0.523 1.00 0.00 C ATOM 0 H LEU A 14 19.595 -1.347 1.566 1.00 0.00 H new ATOM 0 HA LEU A 14 22.056 -2.950 1.317 1.00 0.00 H new ATOM 0 HB2 LEU A 14 20.701 -0.770 -0.381 1.00 0.00 H new ATOM 0 HB3 LEU A 14 21.941 -1.867 -0.956 1.00 0.00 H new ATOM 0 HG LEU A 14 19.222 -2.740 0.137 1.00 0.00 H new ATOM 0 HD11 LEU A 14 18.724 -3.304 -2.227 1.00 0.00 H new ATOM 0 HD12 LEU A 14 19.052 -1.565 -2.041 1.00 0.00 H new ATOM 0 HD13 LEU A 14 20.300 -2.639 -2.718 1.00 0.00 H new ATOM 0 HD21 LEU A 14 19.881 -4.959 -0.756 1.00 0.00 H new ATOM 0 HD22 LEU A 14 21.457 -4.293 -1.247 1.00 0.00 H new ATOM 0 HD23 LEU A 14 21.034 -4.399 0.479 1.00 0.00 H new ATOM 212 N LYS A 15 22.281 0.110 2.241 1.00 0.00 N ATOM 213 CA LYS A 15 23.271 1.164 2.614 1.00 0.00 C ATOM 214 C LYS A 15 24.139 0.684 3.780 1.00 0.00 C ATOM 215 O LYS A 15 25.352 0.740 3.727 1.00 0.00 O ATOM 216 CB LYS A 15 22.428 2.371 3.031 1.00 0.00 C ATOM 217 CG LYS A 15 23.062 3.657 2.488 1.00 0.00 C ATOM 218 CD LYS A 15 23.670 4.457 3.642 1.00 0.00 C ATOM 219 CE LYS A 15 22.555 4.951 4.566 1.00 0.00 C ATOM 220 NZ LYS A 15 22.230 6.320 4.076 1.00 0.00 N1+ ATOM 0 H LYS A 15 21.332 0.267 2.579 1.00 0.00 H new ATOM 0 HA LYS A 15 23.947 1.405 1.794 1.00 0.00 H new ATOM 0 HB2 LYS A 15 21.412 2.266 2.650 1.00 0.00 H new ATOM 0 HB3 LYS A 15 22.358 2.420 4.118 1.00 0.00 H new ATOM 0 HG2 LYS A 15 23.832 3.414 1.756 1.00 0.00 H new ATOM 0 HG3 LYS A 15 22.310 4.256 1.973 1.00 0.00 H new ATOM 0 HD2 LYS A 15 24.370 3.835 4.200 1.00 0.00 H new ATOM 0 HD3 LYS A 15 24.236 5.304 3.253 1.00 0.00 H new ATOM 0 HE2 LYS A 15 21.684 4.297 4.519 1.00 0.00 H new ATOM 0 HE3 LYS A 15 22.883 4.971 5.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 21.472 6.727 4.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 23.076 6.921 4.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 21.915 6.269 3.086 1.00 0.00 H new ATOM 234 N ASN A 16 23.526 0.205 4.830 1.00 0.00 N ATOM 235 CA ASN A 16 24.319 -0.286 5.997 1.00 0.00 C ATOM 236 C ASN A 16 25.155 -1.507 5.594 1.00 0.00 C ATOM 237 O ASN A 16 26.032 -1.935 6.320 1.00 0.00 O ATOM 238 CB ASN A 16 23.280 -0.672 7.051 1.00 0.00 C ATOM 239 CG ASN A 16 23.050 0.507 7.997 1.00 0.00 C ATOM 240 OD1 ASN A 16 22.273 1.394 7.703 1.00 0.00 O ATOM 241 ND2 ASN A 16 23.696 0.554 9.129 1.00 0.00 N ATOM 0 H ASN A 16 22.514 0.132 4.931 1.00 0.00 H new ATOM 0 HA ASN A 16 25.014 0.467 6.368 1.00 0.00 H new ATOM 0 HB2 ASN A 16 22.344 -0.953 6.568 1.00 0.00 H new ATOM 0 HB3 ASN A 16 23.622 -1.541 7.613 1.00 0.00 H new ATOM 0 HD21 ASN A 16 23.549 1.335 9.768 1.00 0.00 H new ATOM 0 HD22 ASN A 16 24.348 -0.191 9.375 1.00 0.00 H new ATOM 248 N LEU A 17 24.892 -2.070 4.443 1.00 0.00 N ATOM 249 CA LEU A 17 25.667 -3.261 3.993 1.00 0.00 C ATOM 250 C LEU A 17 27.085 -2.841 3.583 1.00 0.00 C ATOM 251 O LEU A 17 28.062 -3.309 4.133 1.00 0.00 O ATOM 252 CB LEU A 17 24.876 -3.805 2.794 1.00 0.00 C ATOM 253 CG LEU A 17 25.755 -4.723 1.938 1.00 0.00 C ATOM 254 CD1 LEU A 17 26.305 -5.865 2.797 1.00 0.00 C ATOM 255 CD2 LEU A 17 24.918 -5.307 0.796 1.00 0.00 C ATOM 0 H LEU A 17 24.171 -1.754 3.794 1.00 0.00 H new ATOM 0 HA LEU A 17 25.783 -4.013 4.774 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.003 -4.354 3.147 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.508 -2.977 2.188 1.00 0.00 H new ATOM 0 HG LEU A 17 26.585 -4.147 1.530 1.00 0.00 H new ATOM 0 HD11 LEU A 17 26.929 -6.514 2.183 1.00 0.00 H new ATOM 0 HD12 LEU A 17 26.901 -5.453 3.611 1.00 0.00 H new ATOM 0 HD13 LEU A 17 25.477 -6.442 3.209 1.00 0.00 H new ATOM 0 HD21 LEU A 17 25.541 -5.960 0.185 1.00 0.00 H new ATOM 0 HD22 LEU A 17 24.088 -5.880 1.209 1.00 0.00 H new ATOM 0 HD23 LEU A 17 24.529 -4.497 0.179 1.00 0.00 H new ATOM 267 N ILE A 18 27.201 -1.961 2.624 1.00 0.00 N ATOM 268 CA ILE A 18 28.556 -1.511 2.178 1.00 0.00 C ATOM 269 C ILE A 18 28.562 0.002 1.950 1.00 0.00 C ATOM 270 O ILE A 18 29.373 0.522 1.209 1.00 0.00 O ATOM 271 CB ILE A 18 28.811 -2.236 0.857 1.00 0.00 C ATOM 272 CG1 ILE A 18 27.635 -1.978 -0.087 1.00 0.00 C ATOM 273 CG2 ILE A 18 28.958 -3.741 1.103 1.00 0.00 C ATOM 274 CD1 ILE A 18 27.960 -2.526 -1.477 1.00 0.00 C ATOM 0 H ILE A 18 26.418 -1.534 2.129 1.00 0.00 H new ATOM 0 HA ILE A 18 29.321 -1.733 2.922 1.00 0.00 H new ATOM 0 HB ILE A 18 29.732 -1.864 0.409 1.00 0.00 H new ATOM 0 HG12 ILE A 18 26.734 -2.454 0.300 1.00 0.00 H new ATOM 0 HG13 ILE A 18 27.431 -0.909 -0.146 1.00 0.00 H new ATOM 0 HG21 ILE A 18 29.139 -4.249 0.156 1.00 0.00 H new ATOM 0 HG22 ILE A 18 29.796 -3.919 1.777 1.00 0.00 H new ATOM 0 HG23 ILE A 18 28.043 -4.127 1.552 1.00 0.00 H new ATOM 0 HD11 ILE A 18 27.120 -2.341 -2.147 1.00 0.00 H new ATOM 0 HD12 ILE A 18 28.850 -2.030 -1.865 1.00 0.00 H new ATOM 0 HD13 ILE A 18 28.142 -3.599 -1.412 1.00 0.00 H new ATOM 286 N LYS A 19 27.656 0.709 2.567 1.00 0.00 N ATOM 287 CA LYS A 19 27.605 2.187 2.369 1.00 0.00 C ATOM 288 C LYS A 19 27.582 2.902 3.723 1.00 0.00 C ATOM 289 O LYS A 19 26.725 3.725 3.979 1.00 0.00 O ATOM 290 CB LYS A 19 26.302 2.444 1.601 1.00 0.00 C ATOM 291 CG LYS A 19 26.112 1.380 0.512 1.00 0.00 C ATOM 292 CD LYS A 19 25.481 2.022 -0.727 1.00 0.00 C ATOM 293 CE LYS A 19 23.967 1.799 -0.704 1.00 0.00 C ATOM 294 NZ LYS A 19 23.499 2.202 -2.059 1.00 0.00 N1+ ATOM 0 H LYS A 19 26.950 0.330 3.198 1.00 0.00 H new ATOM 0 HA LYS A 19 28.475 2.560 1.828 1.00 0.00 H new ATOM 0 HB2 LYS A 19 25.456 2.427 2.288 1.00 0.00 H new ATOM 0 HB3 LYS A 19 26.326 3.436 1.150 1.00 0.00 H new ATOM 0 HG2 LYS A 19 27.072 0.933 0.254 1.00 0.00 H new ATOM 0 HG3 LYS A 19 25.476 0.576 0.882 1.00 0.00 H new ATOM 0 HD2 LYS A 19 25.702 3.089 -0.749 1.00 0.00 H new ATOM 0 HD3 LYS A 19 25.909 1.590 -1.631 1.00 0.00 H new ATOM 0 HE2 LYS A 19 23.724 0.757 -0.496 1.00 0.00 H new ATOM 0 HE3 LYS A 19 23.491 2.398 0.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 22.468 2.077 -2.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 23.738 3.200 -2.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 23.964 1.610 -2.777 1.00 0.00 H new HETATM 308 N NH2 A 20 28.496 2.619 4.610 1.00 0.00 N TER 311 NH2 A 20