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+ -161:sc=0.000302 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.373 X(o=-0.37,f=-0.15) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 2.018 5.868 -1.715 1.00 0.00 N ATOM 2 CA ASP A 1 0.970 4.974 -1.141 1.00 0.00 C ATOM 3 C ASP A 1 1.593 3.642 -0.707 1.00 0.00 C ATOM 4 O ASP A 1 1.698 3.351 0.468 1.00 0.00 O ATOM 5 CB ASP A 1 -0.031 4.760 -2.278 1.00 0.00 C ATOM 6 CG ASP A 1 -1.163 3.847 -1.800 1.00 0.00 C ATOM 7 OD1 ASP A 1 -1.660 4.072 -0.710 1.00 0.00 O ATOM 8 OD2 ASP A 1 -1.513 2.937 -2.535 1.00 0.00 O1- ATOM 0 H1 ASP A 1 1.678 6.851 -1.707 1.00 0.00 H new ATOM 0 H2 ASP A 1 2.885 5.797 -1.145 1.00 0.00 H new ATOM 0 H3 ASP A 1 2.222 5.580 -2.693 1.00 0.00 H new ATOM 0 HA ASP A 1 0.495 5.402 -0.258 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -0.436 5.718 -2.605 1.00 0.00 H new ATOM 0 HB3 ASP A 1 0.470 4.316 -3.138 1.00 0.00 H new ATOM 15 N ILE A 2 2.006 2.834 -1.647 1.00 0.00 N ATOM 16 CA ILE A 2 2.621 1.521 -1.289 1.00 0.00 C ATOM 17 C ILE A 2 3.890 1.281 -2.118 1.00 0.00 C ATOM 18 O ILE A 2 4.443 0.199 -2.122 1.00 0.00 O ATOM 19 CB ILE A 2 1.554 0.479 -1.628 1.00 0.00 C ATOM 20 CG1 ILE A 2 0.298 0.746 -0.792 1.00 0.00 C ATOM 21 CG2 ILE A 2 2.084 -0.922 -1.314 1.00 0.00 C ATOM 22 CD1 ILE A 2 -0.815 -0.213 -1.221 1.00 0.00 C ATOM 0 H ILE A 2 1.944 3.026 -2.647 1.00 0.00 H new ATOM 0 HA ILE A 2 2.917 1.478 -0.241 1.00 0.00 H new ATOM 0 HB ILE A 2 1.310 0.544 -2.688 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.518 0.613 0.267 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -0.026 1.778 -0.923 1.00 0.00 H new ATOM 0 HG21 ILE A 2 1.322 -1.662 -1.557 1.00 0.00 H new ATOM 0 HG22 ILE A 2 2.978 -1.114 -1.907 1.00 0.00 H new ATOM 0 HG23 ILE A 2 2.330 -0.989 -0.254 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.708 -0.023 -0.626 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -1.042 -0.059 -2.276 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -0.489 -1.241 -1.067 1.00 0.00 H new ATOM 34 N PHE A 3 4.354 2.283 -2.816 1.00 0.00 N ATOM 35 CA PHE A 3 5.588 2.116 -3.640 1.00 0.00 C ATOM 36 C PHE A 3 6.609 3.206 -3.294 1.00 0.00 C ATOM 37 O PHE A 3 7.667 3.287 -3.887 1.00 0.00 O ATOM 38 CB PHE A 3 5.134 2.243 -5.101 1.00 0.00 C ATOM 39 CG PHE A 3 4.094 3.334 -5.229 1.00 0.00 C ATOM 40 CD1 PHE A 3 2.774 3.004 -5.559 1.00 0.00 C ATOM 41 CD2 PHE A 3 4.449 4.671 -5.014 1.00 0.00 C ATOM 42 CE1 PHE A 3 1.809 4.010 -5.675 1.00 0.00 C ATOM 43 CE2 PHE A 3 3.484 5.678 -5.130 1.00 0.00 C ATOM 44 CZ PHE A 3 2.164 5.348 -5.460 1.00 0.00 C ATOM 0 H PHE A 3 3.932 3.211 -2.852 1.00 0.00 H new ATOM 0 HA PHE A 3 6.071 1.157 -3.455 1.00 0.00 H new ATOM 0 HB2 PHE A 3 5.990 2.469 -5.738 1.00 0.00 H new ATOM 0 HB3 PHE A 3 4.722 1.295 -5.446 1.00 0.00 H new ATOM 0 HD1 PHE A 3 2.501 1.972 -5.724 1.00 0.00 H new ATOM 0 HD2 PHE A 3 5.467 4.925 -4.759 1.00 0.00 H new ATOM 0 HE1 PHE A 3 0.791 3.755 -5.930 1.00 0.00 H new ATOM 0 HE2 PHE A 3 3.758 6.710 -4.965 1.00 0.00 H new ATOM 0 HZ PHE A 3 1.419 6.125 -5.549 1.00 0.00 H new ATOM 54 N GLY A 4 6.301 4.042 -2.336 1.00 0.00 N ATOM 55 CA GLY A 4 7.253 5.122 -1.950 1.00 0.00 C ATOM 56 C GLY A 4 7.768 4.865 -0.532 1.00 0.00 C ATOM 57 O GLY A 4 8.818 5.345 -0.149 1.00 0.00 O ATOM 0 H GLY A 4 5.430 4.022 -1.805 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.087 5.154 -2.651 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.758 6.092 -1.999 1.00 0.00 H new ATOM 61 N ALA A 5 7.040 4.112 0.253 1.00 0.00 N ATOM 62 CA ALA A 5 7.491 3.827 1.647 1.00 0.00 C ATOM 63 C ALA A 5 8.370 2.574 1.674 1.00 0.00 C ATOM 64 O ALA A 5 9.320 2.489 2.429 1.00 0.00 O ATOM 65 CB ALA A 5 6.204 3.593 2.435 1.00 0.00 C ATOM 0 H ALA A 5 6.153 3.683 -0.012 1.00 0.00 H new ATOM 0 HA ALA A 5 8.085 4.640 2.064 1.00 0.00 H new ATOM 0 HB1 ALA A 5 6.448 3.376 3.475 1.00 0.00 H new ATOM 0 HB2 ALA A 5 5.581 4.486 2.387 1.00 0.00 H new ATOM 0 HB3 ALA A 5 5.663 2.750 2.006 1.00 0.00 H new ATOM 71 N ILE A 6 8.062 1.604 0.858 1.00 0.00 N ATOM 72 CA ILE A 6 8.877 0.355 0.836 1.00 0.00 C ATOM 73 C ILE A 6 10.171 0.568 0.038 1.00 0.00 C ATOM 74 O ILE A 6 11.035 -0.286 0.008 1.00 0.00 O ATOM 75 CB ILE A 6 7.988 -0.688 0.153 1.00 0.00 C ATOM 76 CG1 ILE A 6 8.726 -2.029 0.101 1.00 0.00 C ATOM 77 CG2 ILE A 6 7.651 -0.234 -1.272 1.00 0.00 C ATOM 78 CD1 ILE A 6 7.716 -3.175 0.191 1.00 0.00 C ATOM 0 H ILE A 6 7.280 1.622 0.204 1.00 0.00 H new ATOM 0 HA ILE A 6 9.176 0.045 1.837 1.00 0.00 H new ATOM 0 HB ILE A 6 7.064 -0.800 0.720 1.00 0.00 H new ATOM 0 HG12 ILE A 6 9.297 -2.106 -0.824 1.00 0.00 H new ATOM 0 HG13 ILE A 6 9.440 -2.095 0.922 1.00 0.00 H new ATOM 0 HG21 ILE A 6 7.018 -0.981 -1.752 1.00 0.00 H new ATOM 0 HG22 ILE A 6 7.123 0.719 -1.235 1.00 0.00 H new ATOM 0 HG23 ILE A 6 8.572 -0.117 -1.844 1.00 0.00 H new ATOM 0 HD11 ILE A 6 8.243 -4.128 0.154 1.00 0.00 H new ATOM 0 HD12 ILE A 6 7.165 -3.101 1.129 1.00 0.00 H new ATOM 0 HD13 ILE A 6 7.020 -3.113 -0.645 1.00 0.00 H new ATOM 90 N TRP A 7 10.313 1.697 -0.610 1.00 0.00 N ATOM 91 CA TRP A 7 11.554 1.948 -1.401 1.00 0.00 C ATOM 92 C TRP A 7 12.681 2.440 -0.482 1.00 0.00 C ATOM 93 O TRP A 7 13.753 1.868 -0.468 1.00 0.00 O ATOM 94 CB TRP A 7 11.174 3.021 -2.425 1.00 0.00 C ATOM 95 CG TRP A 7 11.199 2.434 -3.801 1.00 0.00 C ATOM 96 CD1 TRP A 7 10.554 1.306 -4.177 1.00 0.00 C ATOM 97 CD2 TRP A 7 11.894 2.921 -4.985 1.00 0.00 C ATOM 98 NE1 TRP A 7 10.807 1.070 -5.517 1.00 0.00 N ATOM 99 CE2 TRP A 7 11.628 2.039 -6.060 1.00 0.00 C ATOM 100 CE3 TRP A 7 12.720 4.034 -5.231 1.00 0.00 C ATOM 101 CZ2 TRP A 7 12.163 2.252 -7.331 1.00 0.00 C ATOM 102 CZ3 TRP A 7 13.261 4.250 -6.508 1.00 0.00 C ATOM 103 CH2 TRP A 7 12.983 3.361 -7.557 1.00 0.00 C ATOM 0 H TRP A 7 9.627 2.451 -0.625 1.00 0.00 H new ATOM 0 HA TRP A 7 11.920 1.044 -1.888 1.00 0.00 H new ATOM 0 HB2 TRP A 7 10.181 3.413 -2.204 1.00 0.00 H new ATOM 0 HB3 TRP A 7 11.869 3.859 -2.364 1.00 0.00 H new ATOM 0 HD1 TRP A 7 9.941 0.690 -3.536 1.00 0.00 H new ATOM 0 HE1 TRP A 7 10.433 0.278 -6.039 1.00 0.00 H new ATOM 0 HE3 TRP A 7 12.939 4.726 -4.432 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 11.945 1.564 -8.135 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 13.895 5.106 -6.684 1.00 0.00 H new ATOM 0 HH2 TRP A 7 13.402 3.533 -8.537 1.00 0.00 H new ATOM 114 N PRO A 8 12.407 3.483 0.268 1.00 0.00 N ATOM 115 CA PRO A 8 13.430 4.029 1.198 1.00 0.00 C ATOM 116 C PRO A 8 13.905 2.939 2.162 1.00 0.00 C ATOM 117 O PRO A 8 15.009 2.983 2.667 1.00 0.00 O ATOM 118 CB PRO A 8 12.694 5.127 1.961 1.00 0.00 C ATOM 119 CG PRO A 8 11.495 5.463 1.130 1.00 0.00 C ATOM 120 CD PRO A 8 11.153 4.239 0.324 1.00 0.00 C ATOM 0 HA PRO A 8 14.315 4.399 0.680 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.399 4.785 2.953 1.00 0.00 H new ATOM 0 HB3 PRO A 8 13.331 6.001 2.101 1.00 0.00 H new ATOM 0 HG2 PRO A 8 10.657 5.752 1.764 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.706 6.308 0.475 1.00 0.00 H new ATOM 0 HD2 PRO A 8 10.360 3.660 0.797 1.00 0.00 H new ATOM 0 HD3 PRO A 8 10.803 4.504 -0.674 1.00 0.00 H new ATOM 128 N LEU A 9 13.074 1.967 2.421 1.00 0.00 N ATOM 129 CA LEU A 9 13.469 0.874 3.355 1.00 0.00 C ATOM 130 C LEU A 9 14.543 -0.011 2.714 1.00 0.00 C ATOM 131 O LEU A 9 15.661 -0.080 3.185 1.00 0.00 O ATOM 132 CB LEU A 9 12.184 0.078 3.593 1.00 0.00 C ATOM 133 CG LEU A 9 12.472 -1.084 4.547 1.00 0.00 C ATOM 134 CD1 LEU A 9 11.948 -0.742 5.943 1.00 0.00 C ATOM 135 CD2 LEU A 9 11.774 -2.348 4.038 1.00 0.00 C ATOM 0 H LEU A 9 12.137 1.882 2.026 1.00 0.00 H new ATOM 0 HA LEU A 9 13.891 1.255 4.285 1.00 0.00 H new ATOM 0 HB2 LEU A 9 11.415 0.726 4.014 1.00 0.00 H new ATOM 0 HB3 LEU A 9 11.798 -0.301 2.647 1.00 0.00 H new ATOM 0 HG LEU A 9 13.547 -1.255 4.594 1.00 0.00 H new ATOM 0 HD11 LEU A 9 12.153 -1.570 6.622 1.00 0.00 H new ATOM 0 HD12 LEU A 9 12.444 0.158 6.307 1.00 0.00 H new ATOM 0 HD13 LEU A 9 10.873 -0.570 5.896 1.00 0.00 H new ATOM 0 HD21 LEU A 9 11.979 -3.175 4.717 1.00 0.00 H new ATOM 0 HD22 LEU A 9 10.699 -2.176 3.990 1.00 0.00 H new ATOM 0 HD23 LEU A 9 12.147 -2.594 3.044 1.00 0.00 H new ATOM 147 N ALA A 10 14.213 -0.690 1.646 1.00 0.00 N ATOM 148 CA ALA A 10 15.219 -1.571 0.979 1.00 0.00 C ATOM 149 C ALA A 10 16.468 -0.766 0.621 1.00 0.00 C ATOM 150 O ALA A 10 17.572 -1.275 0.634 1.00 0.00 O ATOM 151 CB ALA A 10 14.530 -2.080 -0.287 1.00 0.00 C ATOM 0 H ALA A 10 13.292 -0.673 1.207 1.00 0.00 H new ATOM 0 HA ALA A 10 15.540 -2.390 1.623 1.00 0.00 H new ATOM 0 HB1 ALA A 10 15.209 -2.736 -0.832 1.00 0.00 H new ATOM 0 HB2 ALA A 10 13.631 -2.633 -0.015 1.00 0.00 H new ATOM 0 HB3 ALA A 10 14.258 -1.234 -0.918 1.00 0.00 H new ATOM 157 N LEU A 11 16.301 0.488 0.304 1.00 0.00 N ATOM 158 CA LEU A 11 17.477 1.331 -0.053 1.00 0.00 C ATOM 159 C LEU A 11 18.338 1.574 1.187 1.00 0.00 C ATOM 160 O LEU A 11 19.552 1.575 1.120 1.00 0.00 O ATOM 161 CB LEU A 11 16.888 2.647 -0.564 1.00 0.00 C ATOM 162 CG LEU A 11 16.142 2.395 -1.876 1.00 0.00 C ATOM 163 CD1 LEU A 11 15.260 3.601 -2.200 1.00 0.00 C ATOM 164 CD2 LEU A 11 17.153 2.185 -3.005 1.00 0.00 C ATOM 0 H LEU A 11 15.400 0.966 0.277 1.00 0.00 H new ATOM 0 HA LEU A 11 18.114 0.858 -0.800 1.00 0.00 H new ATOM 0 HB2 LEU A 11 16.209 3.067 0.178 1.00 0.00 H new ATOM 0 HB3 LEU A 11 17.682 3.378 -0.719 1.00 0.00 H new ATOM 0 HG LEU A 11 15.520 1.506 -1.775 1.00 0.00 H new ATOM 0 HD11 LEU A 11 14.728 3.422 -3.135 1.00 0.00 H new ATOM 0 HD12 LEU A 11 14.540 3.752 -1.396 1.00 0.00 H new ATOM 0 HD13 LEU A 11 15.882 4.490 -2.301 1.00 0.00 H new ATOM 0 HD21 LEU A 11 16.622 2.005 -3.940 1.00 0.00 H new ATOM 0 HD22 LEU A 11 17.775 3.074 -3.106 1.00 0.00 H new ATOM 0 HD23 LEU A 11 17.783 1.326 -2.774 1.00 0.00 H new ATOM 176 N GLY A 12 17.720 1.772 2.319 1.00 0.00 N ATOM 177 CA GLY A 12 18.507 2.006 3.563 1.00 0.00 C ATOM 178 C GLY A 12 19.200 0.707 3.975 1.00 0.00 C ATOM 179 O GLY A 12 20.206 0.720 4.657 1.00 0.00 O ATOM 0 H GLY A 12 16.707 1.782 2.436 1.00 0.00 H new ATOM 0 HA2 GLY A 12 19.247 2.789 3.397 1.00 0.00 H new ATOM 0 HA3 GLY A 12 17.851 2.351 4.362 1.00 0.00 H new ATOM 183 N ALA A 13 18.675 -0.413 3.557 1.00 0.00 N ATOM 184 CA ALA A 13 19.309 -1.713 3.917 1.00 0.00 C ATOM 185 C ALA A 13 20.555 -1.928 3.058 1.00 0.00 C ATOM 186 O ALA A 13 21.589 -2.350 3.538 1.00 0.00 O ATOM 187 CB ALA A 13 18.253 -2.772 3.604 1.00 0.00 C ATOM 0 H ALA A 13 17.835 -0.484 2.982 1.00 0.00 H new ATOM 0 HA ALA A 13 19.621 -1.753 4.961 1.00 0.00 H new ATOM 0 HB1 ALA A 13 18.646 -3.760 3.843 1.00 0.00 H new ATOM 0 HB2 ALA A 13 17.360 -2.583 4.200 1.00 0.00 H new ATOM 0 HB3 ALA A 13 17.998 -2.730 2.545 1.00 0.00 H new ATOM 193 N LEU A 14 20.462 -1.628 1.791 1.00 0.00 N ATOM 194 CA LEU A 14 21.638 -1.801 0.892 1.00 0.00 C ATOM 195 C LEU A 14 22.726 -0.787 1.256 1.00 0.00 C ATOM 196 O LEU A 14 23.884 -0.968 0.934 1.00 0.00 O ATOM 197 CB LEU A 14 21.105 -1.539 -0.518 1.00 0.00 C ATOM 198 CG LEU A 14 20.019 -2.565 -0.855 1.00 0.00 C ATOM 199 CD1 LEU A 14 19.399 -2.224 -2.212 1.00 0.00 C ATOM 200 CD2 LEU A 14 20.640 -3.962 -0.918 1.00 0.00 C ATOM 0 H LEU A 14 19.621 -1.270 1.339 1.00 0.00 H new ATOM 0 HA LEU A 14 22.084 -2.792 0.976 1.00 0.00 H new ATOM 0 HB2 LEU A 14 20.699 -0.530 -0.582 1.00 0.00 H new ATOM 0 HB3 LEU A 14 21.917 -1.603 -1.242 1.00 0.00 H new ATOM 0 HG LEU A 14 19.247 -2.543 -0.085 1.00 0.00 H new ATOM 0 HD11 LEU A 14 18.626 -2.954 -2.453 1.00 0.00 H new ATOM 0 HD12 LEU A 14 18.958 -1.228 -2.170 1.00 0.00 H new ATOM 0 HD13 LEU A 14 20.171 -2.247 -2.981 1.00 0.00 H new ATOM 0 HD21 LEU A 14 19.868 -4.693 -1.158 1.00 0.00 H new ATOM 0 HD22 LEU A 14 21.411 -3.983 -1.688 1.00 0.00 H new ATOM 0 HD23 LEU A 14 21.084 -4.207 0.047 1.00 0.00 H new ATOM 212 N LYS A 15 22.366 0.277 1.929 1.00 0.00 N ATOM 213 CA LYS A 15 23.388 1.293 2.313 1.00 0.00 C ATOM 214 C LYS A 15 24.020 0.906 3.650 1.00 0.00 C ATOM 215 O LYS A 15 25.174 1.187 3.910 1.00 0.00 O ATOM 216 CB LYS A 15 22.622 2.611 2.437 1.00 0.00 C ATOM 217 CG LYS A 15 22.981 3.525 1.261 1.00 0.00 C ATOM 218 CD LYS A 15 22.010 3.277 0.104 1.00 0.00 C ATOM 219 CE LYS A 15 22.184 1.847 -0.413 1.00 0.00 C ATOM 220 NZ LYS A 15 22.013 1.948 -1.889 1.00 0.00 N1+ ATOM 0 H LYS A 15 21.413 0.484 2.227 1.00 0.00 H new ATOM 0 HA LYS A 15 24.195 1.369 1.584 1.00 0.00 H new ATOM 0 HB2 LYS A 15 21.549 2.420 2.448 1.00 0.00 H new ATOM 0 HB3 LYS A 15 22.869 3.100 3.379 1.00 0.00 H new ATOM 0 HG2 LYS A 15 22.934 4.569 1.571 1.00 0.00 H new ATOM 0 HG3 LYS A 15 24.004 3.334 0.938 1.00 0.00 H new ATOM 0 HD2 LYS A 15 20.984 3.432 0.437 1.00 0.00 H new ATOM 0 HD3 LYS A 15 22.195 3.990 -0.699 1.00 0.00 H new ATOM 0 HE2 LYS A 15 23.166 1.451 -0.156 1.00 0.00 H new ATOM 0 HE3 LYS A 15 21.445 1.176 0.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 22.119 1.006 -2.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 21.066 2.321 -2.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 22.734 2.588 -2.279 1.00 0.00 H new ATOM 234 N ASN A 16 23.273 0.249 4.493 1.00 0.00 N ATOM 235 CA ASN A 16 23.830 -0.175 5.810 1.00 0.00 C ATOM 236 C ASN A 16 24.635 -1.469 5.647 1.00 0.00 C ATOM 237 O ASN A 16 25.163 -2.007 6.601 1.00 0.00 O ATOM 238 CB ASN A 16 22.609 -0.412 6.700 1.00 0.00 C ATOM 239 CG ASN A 16 23.068 -0.702 8.131 1.00 0.00 C ATOM 240 OD1 ASN A 16 22.639 -1.663 8.736 1.00 0.00 O ATOM 241 ND2 ASN A 16 23.929 0.097 8.700 1.00 0.00 N ATOM 0 H ASN A 16 22.301 -0.013 4.328 1.00 0.00 H new ATOM 0 HA ASN A 16 24.503 0.570 6.234 1.00 0.00 H new ATOM 0 HB2 ASN A 16 21.960 0.464 6.686 1.00 0.00 H new ATOM 0 HB3 ASN A 16 22.024 -1.249 6.318 1.00 0.00 H new ATOM 0 HD21 ASN A 16 24.242 -0.086 9.653 1.00 0.00 H new ATOM 0 HD22 ASN A 16 24.289 0.904 8.191 1.00 0.00 H new ATOM 248 N LEU A 17 24.732 -1.973 4.443 1.00 0.00 N ATOM 249 CA LEU A 17 25.498 -3.228 4.210 1.00 0.00 C ATOM 250 C LEU A 17 26.957 -2.894 3.869 1.00 0.00 C ATOM 251 O LEU A 17 27.875 -3.347 4.523 1.00 0.00 O ATOM 252 CB LEU A 17 24.780 -3.899 3.028 1.00 0.00 C ATOM 253 CG LEU A 17 25.738 -4.813 2.255 1.00 0.00 C ATOM 254 CD1 LEU A 17 26.332 -5.861 3.200 1.00 0.00 C ATOM 255 CD2 LEU A 17 24.971 -5.518 1.135 1.00 0.00 C ATOM 0 H LEU A 17 24.310 -1.565 3.609 1.00 0.00 H new ATOM 0 HA LEU A 17 25.531 -3.880 5.083 1.00 0.00 H new ATOM 0 HB2 LEU A 17 23.933 -4.479 3.394 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.380 -3.136 2.360 1.00 0.00 H new ATOM 0 HG LEU A 17 26.543 -4.214 1.830 1.00 0.00 H new ATOM 0 HD11 LEU A 17 27.012 -6.508 2.645 1.00 0.00 H new ATOM 0 HD12 LEU A 17 26.878 -5.361 4.000 1.00 0.00 H new ATOM 0 HD13 LEU A 17 25.529 -6.461 3.628 1.00 0.00 H new ATOM 0 HD21 LEU A 17 25.649 -6.169 0.583 1.00 0.00 H new ATOM 0 HD22 LEU A 17 24.166 -6.114 1.565 1.00 0.00 H new ATOM 0 HD23 LEU A 17 24.551 -4.774 0.458 1.00 0.00 H new ATOM 267 N ILE A 18 27.174 -2.104 2.850 1.00 0.00 N ATOM 268 CA ILE A 18 28.574 -1.743 2.470 1.00 0.00 C ATOM 269 C ILE A 18 28.672 -0.249 2.156 1.00 0.00 C ATOM 270 O ILE A 18 29.509 0.178 1.384 1.00 0.00 O ATOM 271 CB ILE A 18 28.883 -2.564 1.217 1.00 0.00 C ATOM 272 CG1 ILE A 18 27.786 -2.327 0.180 1.00 0.00 C ATOM 273 CG2 ILE A 18 28.949 -4.053 1.575 1.00 0.00 C ATOM 274 CD1 ILE A 18 28.146 -3.040 -1.125 1.00 0.00 C ATOM 0 H ILE A 18 26.446 -1.694 2.266 1.00 0.00 H new ATOM 0 HA ILE A 18 29.276 -1.951 3.277 1.00 0.00 H new ATOM 0 HB ILE A 18 29.845 -2.257 0.807 1.00 0.00 H new ATOM 0 HG12 ILE A 18 26.832 -2.696 0.556 1.00 0.00 H new ATOM 0 HG13 ILE A 18 27.667 -1.258 0.001 1.00 0.00 H new ATOM 0 HG21 ILE A 18 29.169 -4.633 0.679 1.00 0.00 H new ATOM 0 HG22 ILE A 18 29.733 -4.215 2.314 1.00 0.00 H new ATOM 0 HG23 ILE A 18 27.991 -4.371 1.987 1.00 0.00 H new ATOM 0 HD11 ILE A 18 27.361 -2.869 -1.862 1.00 0.00 H new ATOM 0 HD12 ILE A 18 29.091 -2.650 -1.504 1.00 0.00 H new ATOM 0 HD13 ILE A 18 28.243 -4.110 -0.940 1.00 0.00 H new ATOM 286 N LYS A 19 27.820 0.549 2.742 1.00 0.00 N ATOM 287 CA LYS A 19 27.865 2.015 2.467 1.00 0.00 C ATOM 288 C LYS A 19 27.688 2.801 3.769 1.00 0.00 C ATOM 289 O LYS A 19 27.423 2.232 4.810 1.00 0.00 O ATOM 290 CB LYS A 19 26.694 2.286 1.515 1.00 0.00 C ATOM 291 CG LYS A 19 26.648 1.214 0.419 1.00 0.00 C ATOM 292 CD LYS A 19 26.069 1.818 -0.862 1.00 0.00 C ATOM 293 CE LYS A 19 26.745 1.180 -2.078 1.00 0.00 C ATOM 294 NZ LYS A 19 25.981 1.687 -3.253 1.00 0.00 N1+ ATOM 0 H LYS A 19 27.097 0.251 3.397 1.00 0.00 H new ATOM 0 HA LYS A 19 28.817 2.321 2.034 1.00 0.00 H new ATOM 0 HB2 LYS A 19 25.756 2.290 2.071 1.00 0.00 H new ATOM 0 HB3 LYS A 19 26.802 3.273 1.065 1.00 0.00 H new ATOM 0 HG2 LYS A 19 27.650 0.828 0.231 1.00 0.00 H new ATOM 0 HG3 LYS A 19 26.038 0.372 0.745 1.00 0.00 H new ATOM 0 HD2 LYS A 19 24.993 1.651 -0.901 1.00 0.00 H new ATOM 0 HD3 LYS A 19 26.224 2.897 -0.871 1.00 0.00 H new ATOM 0 HE2 LYS A 19 27.796 1.462 -2.139 1.00 0.00 H new ATOM 0 HE3 LYS A 19 26.710 0.092 -2.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 26.385 1.293 -4.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 24.986 1.397 -3.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 26.038 2.725 -3.283 1.00 0.00 H new HETATM 308 N NH2 A 20 27.824 4.099 3.756 1.00 0.00 N TER 311 NH2 A 20