USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 235 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 GLY N :NH3+ -114:sc= 0.343 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot -62:sc= -0.879 USER MOD Single : A 11 THR OG1 : rot -43:sc= 0.13 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -153:sc= 1.35 (180deg=0.48) USER MOD Single : A 25 GLN : amide:sc= 0 K(o=0,f=-1!) USER MOD Single : A 26 GLN : amide:sc= -0.384 K(o=-0.38,f=-9.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.696 -5.543 -4.402 1.00 1.00 N ATOM 2 CA GLY A 1 1.998 -4.674 -3.404 1.00 1.00 C ATOM 3 C GLY A 1 0.809 -4.069 -4.144 1.00 1.00 C ATOM 4 O GLY A 1 0.740 -4.253 -5.343 1.00 1.00 O ATOM 0 H1 GLY A 1 2.620 -6.538 -4.109 1.00 1.00 H new ATOM 0 H2 GLY A 1 2.255 -5.423 -5.336 1.00 1.00 H new ATOM 0 H3 GLY A 1 3.699 -5.273 -4.456 1.00 1.00 H new ATOM 0 HA2 GLY A 1 1.669 -5.254 -2.542 1.00 1.00 H new ATOM 0 HA3 GLY A 1 2.663 -3.896 -3.029 1.00 1.00 H new ATOM 10 N ILE A 2 -0.070 -3.391 -3.453 1.00 1.00 N ATOM 11 CA ILE A 2 -1.254 -2.777 -4.137 1.00 1.00 C ATOM 12 C ILE A 2 -1.333 -1.269 -3.816 1.00 1.00 C ATOM 13 O ILE A 2 -0.375 -0.557 -4.042 1.00 1.00 O ATOM 14 CB ILE A 2 -2.529 -3.540 -3.662 1.00 1.00 C ATOM 15 CG1 ILE A 2 -2.583 -3.618 -2.101 1.00 1.00 C ATOM 16 CG2 ILE A 2 -2.501 -4.975 -4.239 1.00 1.00 C ATOM 17 CD1 ILE A 2 -3.999 -4.017 -1.644 1.00 1.00 C ATOM 0 H ILE A 2 -0.022 -3.234 -2.446 1.00 1.00 H new ATOM 0 HA ILE A 2 -1.166 -2.864 -5.220 1.00 1.00 H new ATOM 0 HB ILE A 2 -3.410 -3.003 -4.015 1.00 1.00 H new ATOM 0 HG12 ILE A 2 -1.856 -4.346 -1.739 1.00 1.00 H new ATOM 0 HG13 ILE A 2 -2.311 -2.654 -1.671 1.00 1.00 H new ATOM 0 HG21 ILE A 2 -3.389 -5.516 -3.912 1.00 1.00 H new ATOM 0 HG22 ILE A 2 -2.485 -4.929 -5.328 1.00 1.00 H new ATOM 0 HG23 ILE A 2 -1.610 -5.492 -3.884 1.00 1.00 H new ATOM 0 HD11 ILE A 2 -4.029 -4.069 -0.556 1.00 1.00 H new ATOM 0 HD12 ILE A 2 -4.716 -3.274 -1.991 1.00 1.00 H new ATOM 0 HD13 ILE A 2 -4.255 -4.991 -2.061 1.00 1.00 H new ATOM 29 N GLY A 3 -2.447 -0.804 -3.311 1.00 1.00 N ATOM 30 CA GLY A 3 -2.584 0.648 -2.976 1.00 1.00 C ATOM 31 C GLY A 3 -2.841 1.416 -4.262 1.00 1.00 C ATOM 32 O GLY A 3 -3.925 1.905 -4.508 1.00 1.00 O ATOM 0 H GLY A 3 -3.273 -1.370 -3.115 1.00 1.00 H new ATOM 0 HA2 GLY A 3 -3.404 0.799 -2.274 1.00 1.00 H new ATOM 0 HA3 GLY A 3 -1.678 1.012 -2.491 1.00 1.00 H new ATOM 36 N ALA A 4 -1.803 1.486 -5.049 1.00 1.00 N ATOM 37 CA ALA A 4 -1.871 2.201 -6.358 1.00 1.00 C ATOM 38 C ALA A 4 -2.035 1.178 -7.489 1.00 1.00 C ATOM 39 O ALA A 4 -2.929 1.286 -8.305 1.00 1.00 O ATOM 40 CB ALA A 4 -0.575 3.010 -6.552 1.00 1.00 C ATOM 0 H ALA A 4 -0.895 1.072 -4.838 1.00 1.00 H new ATOM 0 HA ALA A 4 -2.724 2.879 -6.373 1.00 1.00 H new ATOM 0 HB1 ALA A 4 -0.614 3.536 -7.506 1.00 1.00 H new ATOM 0 HB2 ALA A 4 -0.473 3.733 -5.742 1.00 1.00 H new ATOM 0 HB3 ALA A 4 0.280 2.334 -6.545 1.00 1.00 H new ATOM 46 N VAL A 5 -1.153 0.213 -7.486 1.00 1.00 N ATOM 47 CA VAL A 5 -1.137 -0.887 -8.513 1.00 1.00 C ATOM 48 C VAL A 5 -2.516 -1.342 -8.989 1.00 1.00 C ATOM 49 O VAL A 5 -2.680 -1.683 -10.143 1.00 1.00 O ATOM 50 CB VAL A 5 -0.344 -2.109 -7.922 1.00 1.00 C ATOM 51 CG1 VAL A 5 0.207 -2.987 -9.069 1.00 1.00 C ATOM 52 CG2 VAL A 5 0.871 -1.628 -7.077 1.00 1.00 C ATOM 0 H VAL A 5 -0.412 0.135 -6.789 1.00 1.00 H new ATOM 0 HA VAL A 5 -0.652 -0.478 -9.400 1.00 1.00 H new ATOM 0 HB VAL A 5 -1.034 -2.674 -7.295 1.00 1.00 H new ATOM 0 HG11 VAL A 5 0.755 -3.831 -8.650 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -0.621 -3.356 -9.674 1.00 1.00 H new ATOM 0 HG13 VAL A 5 0.876 -2.394 -9.692 1.00 1.00 H new ATOM 0 HG21 VAL A 5 1.403 -2.492 -6.679 1.00 1.00 H new ATOM 0 HG22 VAL A 5 1.544 -1.046 -7.706 1.00 1.00 H new ATOM 0 HG23 VAL A 5 0.518 -1.008 -6.253 1.00 1.00 H new ATOM 62 N LEU A 6 -3.475 -1.336 -8.106 1.00 1.00 N ATOM 63 CA LEU A 6 -4.833 -1.778 -8.542 1.00 1.00 C ATOM 64 C LEU A 6 -5.619 -0.597 -9.142 1.00 1.00 C ATOM 65 O LEU A 6 -6.368 -0.782 -10.084 1.00 1.00 O ATOM 66 CB LEU A 6 -5.537 -2.409 -7.304 1.00 1.00 C ATOM 67 CG LEU A 6 -5.975 -1.363 -6.277 1.00 1.00 C ATOM 68 CD1 LEU A 6 -6.876 -2.045 -5.224 1.00 1.00 C ATOM 69 CD2 LEU A 6 -4.765 -0.731 -5.559 1.00 1.00 C ATOM 0 H LEU A 6 -3.386 -1.054 -7.130 1.00 1.00 H new ATOM 0 HA LEU A 6 -4.773 -2.525 -9.334 1.00 1.00 H new ATOM 0 HB2 LEU A 6 -6.408 -2.974 -7.635 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -4.860 -3.118 -6.828 1.00 1.00 H new ATOM 0 HG LEU A 6 -6.513 -0.574 -6.802 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -7.195 -1.309 -4.486 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -7.752 -2.470 -5.715 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -6.318 -2.839 -4.727 1.00 1.00 H new ATOM 0 HD21 LEU A 6 -5.115 0.007 -4.837 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -4.203 -1.508 -5.040 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -4.121 -0.245 -6.291 1.00 1.00 H new ATOM 81 N LYS A 7 -5.421 0.582 -8.600 1.00 1.00 N ATOM 82 CA LYS A 7 -6.129 1.811 -9.101 1.00 1.00 C ATOM 83 C LYS A 7 -5.878 1.874 -10.617 1.00 1.00 C ATOM 84 O LYS A 7 -6.734 2.173 -11.435 1.00 1.00 O ATOM 85 CB LYS A 7 -5.546 3.059 -8.402 1.00 1.00 C ATOM 86 CG LYS A 7 -5.786 2.982 -6.855 1.00 1.00 C ATOM 87 CD LYS A 7 -6.751 4.105 -6.371 1.00 1.00 C ATOM 88 CE LYS A 7 -8.210 3.603 -6.419 1.00 1.00 C ATOM 89 NZ LYS A 7 -9.150 4.701 -6.019 1.00 1.00 N ATOM 0 H LYS A 7 -4.788 0.750 -7.818 1.00 1.00 H new ATOM 0 HA LYS A 7 -7.198 1.777 -8.889 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -4.478 3.133 -8.607 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -6.011 3.959 -8.804 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -6.202 2.008 -6.598 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -4.833 3.070 -6.333 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -6.494 4.404 -5.355 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -6.640 4.988 -7.001 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -8.450 3.257 -7.424 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -8.331 2.750 -5.751 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -10.129 4.351 -6.055 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -8.929 5.012 -5.051 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 -9.045 5.503 -6.673 1.00 1.00 H new ATOM 103 N VAL A 8 -4.643 1.568 -10.913 1.00 1.00 N ATOM 104 CA VAL A 8 -4.146 1.548 -12.304 1.00 1.00 C ATOM 105 C VAL A 8 -5.115 0.707 -13.156 1.00 1.00 C ATOM 106 O VAL A 8 -5.480 1.081 -14.254 1.00 1.00 O ATOM 107 CB VAL A 8 -2.712 0.940 -12.259 1.00 1.00 C ATOM 108 CG1 VAL A 8 -2.104 0.827 -13.658 1.00 1.00 C ATOM 109 CG2 VAL A 8 -1.775 1.829 -11.402 1.00 1.00 C ATOM 0 H VAL A 8 -3.940 1.324 -10.216 1.00 1.00 H new ATOM 0 HA VAL A 8 -4.097 2.540 -12.753 1.00 1.00 H new ATOM 0 HB VAL A 8 -2.803 -0.055 -11.822 1.00 1.00 H new ATOM 0 HG11 VAL A 8 -1.104 0.399 -13.587 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -2.731 0.184 -14.276 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -2.043 1.817 -14.109 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -0.777 1.391 -11.380 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -1.724 2.828 -11.836 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -2.165 1.895 -10.386 1.00 1.00 H new ATOM 119 N LEU A 9 -5.499 -0.403 -12.585 1.00 1.00 N ATOM 120 CA LEU A 9 -6.438 -1.345 -13.277 1.00 1.00 C ATOM 121 C LEU A 9 -7.927 -1.090 -12.995 1.00 1.00 C ATOM 122 O LEU A 9 -8.761 -1.888 -13.374 1.00 1.00 O ATOM 123 CB LEU A 9 -6.087 -2.796 -12.856 1.00 1.00 C ATOM 124 CG LEU A 9 -4.576 -2.940 -12.534 1.00 1.00 C ATOM 125 CD1 LEU A 9 -4.312 -4.323 -11.942 1.00 1.00 C ATOM 126 CD2 LEU A 9 -3.732 -2.749 -13.818 1.00 1.00 C ATOM 0 H LEU A 9 -5.201 -0.704 -11.657 1.00 1.00 H new ATOM 0 HA LEU A 9 -6.302 -1.180 -14.346 1.00 1.00 H new ATOM 0 HB2 LEU A 9 -6.675 -3.076 -11.982 1.00 1.00 H new ATOM 0 HB3 LEU A 9 -6.358 -3.485 -13.656 1.00 1.00 H new ATOM 0 HG LEU A 9 -4.292 -2.174 -11.813 1.00 1.00 H new ATOM 0 HD11 LEU A 9 -3.251 -4.425 -11.715 1.00 1.00 H new ATOM 0 HD12 LEU A 9 -4.892 -4.444 -11.027 1.00 1.00 H new ATOM 0 HD13 LEU A 9 -4.605 -5.088 -12.661 1.00 1.00 H new ATOM 0 HD21 LEU A 9 -2.674 -2.853 -13.577 1.00 1.00 H new ATOM 0 HD22 LEU A 9 -4.012 -3.503 -14.553 1.00 1.00 H new ATOM 0 HD23 LEU A 9 -3.915 -1.756 -14.229 1.00 1.00 H new ATOM 138 N THR A 10 -8.245 -0.006 -12.341 1.00 1.00 N ATOM 139 CA THR A 10 -9.692 0.299 -12.043 1.00 1.00 C ATOM 140 C THR A 10 -10.097 1.574 -12.794 1.00 1.00 C ATOM 141 O THR A 10 -11.236 1.756 -13.184 1.00 1.00 O ATOM 142 CB THR A 10 -9.899 0.519 -10.515 1.00 1.00 C ATOM 143 OG1 THR A 10 -8.616 0.473 -9.908 1.00 1.00 O ATOM 144 CG2 THR A 10 -10.606 -0.670 -9.852 1.00 1.00 C ATOM 0 H THR A 10 -7.577 0.684 -11.998 1.00 1.00 H new ATOM 0 HA THR A 10 -10.306 -0.542 -12.364 1.00 1.00 H new ATOM 0 HB THR A 10 -10.461 1.445 -10.396 1.00 1.00 H new ATOM 0 HG1 THR A 10 -8.216 -0.410 -10.055 1.00 1.00 H new ATOM 0 HG21 THR A 10 -10.729 -0.472 -8.787 1.00 1.00 H new ATOM 0 HG22 THR A 10 -11.585 -0.813 -10.310 1.00 1.00 H new ATOM 0 HG23 THR A 10 -10.007 -1.571 -9.987 1.00 1.00 H new ATOM 152 N THR A 11 -9.132 2.437 -12.984 1.00 1.00 N ATOM 153 CA THR A 11 -9.402 3.702 -13.696 1.00 1.00 C ATOM 154 C THR A 11 -9.093 3.544 -15.179 1.00 1.00 C ATOM 155 O THR A 11 -9.457 4.393 -15.969 1.00 1.00 O ATOM 156 CB THR A 11 -8.543 4.750 -13.017 1.00 1.00 C ATOM 157 OG1 THR A 11 -9.077 5.972 -13.486 1.00 1.00 O ATOM 158 CG2 THR A 11 -7.078 4.772 -13.470 1.00 1.00 C ATOM 0 H THR A 11 -8.169 2.311 -12.672 1.00 1.00 H new ATOM 0 HA THR A 11 -10.450 3.998 -13.648 1.00 1.00 H new ATOM 0 HB THR A 11 -8.554 4.563 -11.943 1.00 1.00 H new ATOM 0 HG1 THR A 11 -9.262 5.901 -14.446 1.00 1.00 H new ATOM 0 HG21 THR A 11 -6.542 5.553 -12.930 1.00 1.00 H new ATOM 0 HG22 THR A 11 -6.618 3.806 -13.262 1.00 1.00 H new ATOM 0 HG23 THR A 11 -7.031 4.973 -14.540 1.00 1.00 H new ATOM 166 N GLY A 12 -8.422 2.475 -15.497 1.00 1.00 N ATOM 167 CA GLY A 12 -8.059 2.177 -16.915 1.00 1.00 C ATOM 168 C GLY A 12 -6.657 1.613 -17.024 1.00 1.00 C ATOM 169 O GLY A 12 -6.490 0.412 -17.050 1.00 1.00 O ATOM 0 H GLY A 12 -8.102 1.780 -14.823 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -8.772 1.465 -17.332 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -8.133 3.088 -17.509 1.00 1.00 H new ATOM 173 N LEU A 13 -5.708 2.502 -17.093 1.00 1.00 N ATOM 174 CA LEU A 13 -4.260 2.144 -17.204 1.00 1.00 C ATOM 175 C LEU A 13 -3.499 3.491 -17.282 1.00 1.00 C ATOM 176 O LEU A 13 -2.950 3.863 -18.304 1.00 1.00 O ATOM 177 CB LEU A 13 -4.039 1.278 -18.477 1.00 1.00 C ATOM 178 CG LEU A 13 -3.794 -0.196 -18.054 1.00 1.00 C ATOM 179 CD1 LEU A 13 -4.317 -1.137 -19.155 1.00 1.00 C ATOM 180 CD2 LEU A 13 -2.290 -0.430 -17.841 1.00 1.00 C ATOM 0 H LEU A 13 -5.882 3.507 -17.076 1.00 1.00 H new ATOM 0 HA LEU A 13 -3.904 1.556 -16.358 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -4.909 1.342 -19.131 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -3.187 1.653 -19.043 1.00 1.00 H new ATOM 0 HG LEU A 13 -4.322 -0.400 -17.123 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -4.146 -2.172 -18.860 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -5.385 -0.972 -19.298 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -3.791 -0.934 -20.088 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -2.121 -1.465 -17.544 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -1.755 -0.227 -18.769 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -1.925 0.236 -17.059 1.00 1.00 H new ATOM 192 N PRO A 14 -3.502 4.190 -16.175 1.00 1.00 N ATOM 193 CA PRO A 14 -2.993 5.582 -15.999 1.00 1.00 C ATOM 194 C PRO A 14 -3.364 6.534 -17.149 1.00 1.00 C ATOM 195 O PRO A 14 -4.256 7.347 -17.014 1.00 1.00 O ATOM 196 CB PRO A 14 -3.566 6.070 -14.664 1.00 1.00 C ATOM 197 CG PRO A 14 -3.593 4.778 -13.850 1.00 1.00 C ATOM 198 CD PRO A 14 -4.022 3.714 -14.869 1.00 1.00 C ATOM 0 HA PRO A 14 -1.903 5.577 -16.005 1.00 1.00 H new ATOM 0 HB2 PRO A 14 -2.938 6.832 -14.203 1.00 1.00 H new ATOM 0 HB3 PRO A 14 -4.560 6.503 -14.779 1.00 1.00 H new ATOM 0 HG2 PRO A 14 -2.615 4.553 -13.424 1.00 1.00 H new ATOM 0 HG3 PRO A 14 -4.296 4.843 -13.019 1.00 1.00 H new ATOM 0 HD2 PRO A 14 -3.611 2.737 -14.614 1.00 1.00 H new ATOM 0 HD3 PRO A 14 -5.106 3.607 -14.893 1.00 1.00 H new ATOM 206 N ALA A 15 -2.676 6.419 -18.250 1.00 1.00 N ATOM 207 CA ALA A 15 -2.965 7.304 -19.422 1.00 1.00 C ATOM 208 C ALA A 15 -3.779 6.653 -20.550 1.00 1.00 C ATOM 209 O ALA A 15 -4.273 7.362 -21.405 1.00 1.00 O ATOM 210 CB ALA A 15 -1.645 7.801 -19.990 1.00 1.00 C ATOM 0 H ALA A 15 -1.921 5.748 -18.393 1.00 1.00 H new ATOM 0 HA ALA A 15 -3.589 8.112 -19.040 1.00 1.00 H new ATOM 0 HB1 ALA A 15 -1.838 8.448 -20.846 1.00 1.00 H new ATOM 0 HB2 ALA A 15 -1.108 8.362 -19.225 1.00 1.00 H new ATOM 0 HB3 ALA A 15 -1.042 6.950 -20.307 1.00 1.00 H new ATOM 216 N LEU A 16 -3.908 5.347 -20.557 1.00 1.00 N ATOM 217 CA LEU A 16 -4.690 4.670 -21.650 1.00 1.00 C ATOM 218 C LEU A 16 -5.989 5.377 -22.053 1.00 1.00 C ATOM 219 O LEU A 16 -6.307 5.503 -23.223 1.00 1.00 O ATOM 220 CB LEU A 16 -4.981 3.238 -21.186 1.00 1.00 C ATOM 221 CG LEU A 16 -3.867 2.272 -21.697 1.00 1.00 C ATOM 222 CD1 LEU A 16 -4.124 1.898 -23.181 1.00 1.00 C ATOM 223 CD2 LEU A 16 -2.424 2.835 -21.536 1.00 1.00 C ATOM 0 H LEU A 16 -3.509 4.720 -19.858 1.00 1.00 H new ATOM 0 HA LEU A 16 -4.080 4.697 -22.553 1.00 1.00 H new ATOM 0 HB2 LEU A 16 -5.032 3.203 -20.098 1.00 1.00 H new ATOM 0 HB3 LEU A 16 -5.952 2.916 -21.561 1.00 1.00 H new ATOM 0 HG LEU A 16 -3.924 1.385 -21.067 1.00 1.00 H new ATOM 0 HD11 LEU A 16 -3.341 1.224 -23.527 1.00 1.00 H new ATOM 0 HD12 LEU A 16 -5.092 1.405 -23.270 1.00 1.00 H new ATOM 0 HD13 LEU A 16 -4.120 2.802 -23.790 1.00 1.00 H new ATOM 0 HD21 LEU A 16 -1.705 2.107 -21.913 1.00 1.00 H new ATOM 0 HD22 LEU A 16 -2.331 3.763 -22.100 1.00 1.00 H new ATOM 0 HD23 LEU A 16 -2.225 3.029 -20.482 1.00 1.00 H new ATOM 235 N ILE A 17 -6.702 5.813 -21.053 1.00 1.00 N ATOM 236 CA ILE A 17 -7.999 6.532 -21.280 1.00 1.00 C ATOM 237 C ILE A 17 -7.791 7.745 -22.215 1.00 1.00 C ATOM 238 O ILE A 17 -8.654 8.092 -22.999 1.00 1.00 O ATOM 239 CB ILE A 17 -8.588 7.018 -19.904 1.00 1.00 C ATOM 240 CG1 ILE A 17 -7.994 6.228 -18.700 1.00 1.00 C ATOM 241 CG2 ILE A 17 -10.109 6.799 -19.905 1.00 1.00 C ATOM 242 CD1 ILE A 17 -6.608 6.810 -18.350 1.00 1.00 C ATOM 0 H ILE A 17 -6.443 5.703 -20.073 1.00 1.00 H new ATOM 0 HA ILE A 17 -8.700 5.843 -21.752 1.00 1.00 H new ATOM 0 HB ILE A 17 -8.331 8.071 -19.792 1.00 1.00 H new ATOM 0 HG12 ILE A 17 -8.659 6.297 -17.839 1.00 1.00 H new ATOM 0 HG13 ILE A 17 -7.906 5.171 -18.950 1.00 1.00 H new ATOM 0 HG21 ILE A 17 -10.525 7.133 -18.955 1.00 1.00 H new ATOM 0 HG22 ILE A 17 -10.558 7.369 -20.718 1.00 1.00 H new ATOM 0 HG23 ILE A 17 -10.324 5.739 -20.043 1.00 1.00 H new ATOM 0 HD11 ILE A 17 -6.185 6.262 -17.508 1.00 1.00 H new ATOM 0 HD12 ILE A 17 -5.947 6.718 -19.211 1.00 1.00 H new ATOM 0 HD13 ILE A 17 -6.712 7.862 -18.083 1.00 1.00 H new ATOM 254 N SER A 18 -6.641 8.353 -22.121 1.00 1.00 N ATOM 255 CA SER A 18 -6.333 9.542 -22.980 1.00 1.00 C ATOM 256 C SER A 18 -5.459 9.116 -24.164 1.00 1.00 C ATOM 257 O SER A 18 -5.005 9.931 -24.942 1.00 1.00 O ATOM 258 CB SER A 18 -5.585 10.595 -22.154 1.00 1.00 C ATOM 259 OG SER A 18 -6.605 11.190 -21.362 1.00 1.00 O ATOM 0 H SER A 18 -5.894 8.079 -21.483 1.00 1.00 H new ATOM 0 HA SER A 18 -7.267 9.963 -23.351 1.00 1.00 H new ATOM 0 HB2 SER A 18 -4.811 10.142 -21.535 1.00 1.00 H new ATOM 0 HB3 SER A 18 -5.094 11.330 -22.792 1.00 1.00 H new ATOM 0 HG SER A 18 -6.213 11.884 -20.792 1.00 1.00 H new ATOM 265 N TRP A 19 -5.256 7.832 -24.260 1.00 1.00 N ATOM 266 CA TRP A 19 -4.428 7.273 -25.363 1.00 1.00 C ATOM 267 C TRP A 19 -5.395 6.730 -26.401 1.00 1.00 C ATOM 268 O TRP A 19 -5.461 7.232 -27.511 1.00 1.00 O ATOM 269 CB TRP A 19 -3.510 6.146 -24.800 1.00 1.00 C ATOM 270 CG TRP A 19 -2.102 6.103 -25.452 1.00 1.00 C ATOM 271 CD1 TRP A 19 -0.921 5.967 -24.759 1.00 1.00 C ATOM 272 CD2 TRP A 19 -1.726 6.164 -26.783 1.00 1.00 C ATOM 273 NE1 TRP A 19 0.130 5.937 -25.542 1.00 1.00 N ATOM 274 CE2 TRP A 19 -0.328 6.054 -26.761 1.00 1.00 C ATOM 275 CE3 TRP A 19 -2.372 6.306 -28.016 1.00 1.00 C ATOM 276 CZ2 TRP A 19 0.406 6.081 -27.942 1.00 1.00 C ATOM 277 CZ3 TRP A 19 -1.632 6.334 -29.200 1.00 1.00 C ATOM 278 CH2 TRP A 19 -0.246 6.222 -29.160 1.00 1.00 C ATOM 0 H TRP A 19 -5.633 7.139 -23.614 1.00 1.00 H new ATOM 0 HA TRP A 19 -3.782 8.027 -25.811 1.00 1.00 H new ATOM 0 HB2 TRP A 19 -3.398 6.284 -23.725 1.00 1.00 H new ATOM 0 HB3 TRP A 19 -3.999 5.183 -24.949 1.00 1.00 H new ATOM 0 HD1 TRP A 19 -0.866 5.893 -23.683 1.00 1.00 H new ATOM 0 HE1 TRP A 19 1.105 5.842 -25.258 1.00 1.00 H new ATOM 0 HE3 TRP A 19 -3.448 6.394 -28.052 1.00 1.00 H new ATOM 0 HZ2 TRP A 19 1.482 5.992 -27.912 1.00 1.00 H new ATOM 0 HZ3 TRP A 19 -2.137 6.443 -30.149 1.00 1.00 H new ATOM 0 HH2 TRP A 19 0.324 6.245 -30.077 1.00 1.00 H new ATOM 289 N ILE A 20 -6.155 5.727 -26.034 1.00 1.00 N ATOM 290 CA ILE A 20 -7.095 5.168 -27.014 1.00 1.00 C ATOM 291 C ILE A 20 -8.430 5.896 -26.902 1.00 1.00 C ATOM 292 O ILE A 20 -8.960 6.312 -27.909 1.00 1.00 O ATOM 293 CB ILE A 20 -7.217 3.647 -26.719 1.00 1.00 C ATOM 294 CG1 ILE A 20 -6.311 2.868 -27.706 1.00 1.00 C ATOM 295 CG2 ILE A 20 -8.665 3.223 -26.927 1.00 1.00 C ATOM 296 CD1 ILE A 20 -6.344 1.355 -27.397 1.00 1.00 C ATOM 0 H ILE A 20 -6.156 5.288 -25.113 1.00 1.00 H new ATOM 0 HA ILE A 20 -6.749 5.301 -28.039 1.00 1.00 H new ATOM 0 HB ILE A 20 -6.911 3.437 -25.694 1.00 1.00 H new ATOM 0 HG12 ILE A 20 -6.644 3.043 -28.729 1.00 1.00 H new ATOM 0 HG13 ILE A 20 -5.288 3.236 -27.637 1.00 1.00 H new ATOM 0 HG21 ILE A 20 -8.765 2.157 -26.723 1.00 1.00 H new ATOM 0 HG22 ILE A 20 -9.309 3.784 -26.250 1.00 1.00 H new ATOM 0 HG23 ILE A 20 -8.959 3.424 -27.957 1.00 1.00 H new ATOM 0 HD11 ILE A 20 -5.702 0.826 -28.101 1.00 1.00 H new ATOM 0 HD12 ILE A 20 -5.988 1.183 -26.381 1.00 1.00 H new ATOM 0 HD13 ILE A 20 -7.366 0.987 -27.491 1.00 1.00 H new ATOM 308 N LYS A 21 -8.962 6.066 -25.718 1.00 1.00 N ATOM 309 CA LYS A 21 -10.273 6.775 -25.654 1.00 1.00 C ATOM 310 C LYS A 21 -10.129 8.206 -26.170 1.00 1.00 C ATOM 311 O LYS A 21 -11.121 8.877 -26.370 1.00 1.00 O ATOM 312 CB LYS A 21 -10.789 6.766 -24.195 1.00 1.00 C ATOM 313 CG LYS A 21 -12.167 6.077 -24.179 1.00 1.00 C ATOM 314 CD LYS A 21 -12.764 6.174 -22.769 1.00 1.00 C ATOM 315 CE LYS A 21 -14.168 5.542 -22.777 1.00 1.00 C ATOM 316 NZ LYS A 21 -14.897 5.928 -21.531 1.00 1.00 N ATOM 0 H LYS A 21 -8.566 5.760 -24.829 1.00 1.00 H new ATOM 0 HA LYS A 21 -10.995 6.261 -26.289 1.00 1.00 H new ATOM 0 HB2 LYS A 21 -10.091 6.236 -23.548 1.00 1.00 H new ATOM 0 HB3 LYS A 21 -10.868 7.784 -23.813 1.00 1.00 H new ATOM 0 HG2 LYS A 21 -12.832 6.550 -24.902 1.00 1.00 H new ATOM 0 HG3 LYS A 21 -12.068 5.032 -24.474 1.00 1.00 H new ATOM 0 HD2 LYS A 21 -12.123 5.660 -22.052 1.00 1.00 H new ATOM 0 HD3 LYS A 21 -12.822 7.216 -22.455 1.00 1.00 H new ATOM 0 HE2 LYS A 21 -14.723 5.876 -23.654 1.00 1.00 H new ATOM 0 HE3 LYS A 21 -14.089 4.457 -22.843 1.00 1.00 H new ATOM 0 HZ1 LYS A 21 -15.845 5.501 -21.537 1.00 1.00 H new ATOM 0 HZ2 LYS A 21 -14.370 5.589 -20.701 1.00 1.00 H new ATOM 0 HZ3 LYS A 21 -14.984 6.963 -21.486 1.00 1.00 H new ATOM 330 N ARG A 22 -8.903 8.623 -26.377 1.00 1.00 N ATOM 331 CA ARG A 22 -8.676 9.995 -26.888 1.00 1.00 C ATOM 332 C ARG A 22 -8.671 9.901 -28.405 1.00 1.00 C ATOM 333 O ARG A 22 -9.549 10.433 -29.054 1.00 1.00 O ATOM 334 CB ARG A 22 -7.323 10.503 -26.373 1.00 1.00 C ATOM 335 CG ARG A 22 -6.959 11.893 -26.960 1.00 1.00 C ATOM 336 CD ARG A 22 -7.936 12.948 -26.425 1.00 1.00 C ATOM 337 NE ARG A 22 -7.462 14.299 -26.861 1.00 1.00 N ATOM 338 CZ ARG A 22 -7.242 15.210 -25.973 1.00 1.00 C ATOM 339 NH1 ARG A 22 -8.270 15.902 -25.589 1.00 1.00 N ATOM 340 NH2 ARG A 22 -6.025 15.351 -25.546 1.00 1.00 N ATOM 0 H ARG A 22 -8.061 8.071 -26.213 1.00 1.00 H new ATOM 0 HA ARG A 22 -9.448 10.688 -26.553 1.00 1.00 H new ATOM 0 HB2 ARG A 22 -7.350 10.565 -25.285 1.00 1.00 H new ATOM 0 HB3 ARG A 22 -6.544 9.785 -26.632 1.00 1.00 H new ATOM 0 HG2 ARG A 22 -5.937 12.158 -26.688 1.00 1.00 H new ATOM 0 HG3 ARG A 22 -7.001 11.862 -28.049 1.00 1.00 H new ATOM 0 HD2 ARG A 22 -8.941 12.759 -26.802 1.00 1.00 H new ATOM 0 HD3 ARG A 22 -7.989 12.898 -25.337 1.00 1.00 H new ATOM 0 HE ARG A 22 -7.314 14.498 -27.850 1.00 1.00 H new ATOM 0 HH11 ARG A 22 -9.190 15.712 -25.987 1.00 1.00 H new ATOM 0 HH12 ARG A 22 -8.158 16.636 -24.890 1.00 1.00 H new ATOM 0 HH21 ARG A 22 -5.284 14.753 -25.912 1.00 1.00 H new ATOM 0 HH22 ARG A 22 -5.809 16.059 -24.845 1.00 1.00 H new ATOM 354 N LYS A 23 -7.701 9.216 -28.945 1.00 1.00 N ATOM 355 CA LYS A 23 -7.655 9.104 -30.435 1.00 1.00 C ATOM 356 C LYS A 23 -8.937 8.467 -30.981 1.00 1.00 C ATOM 357 O LYS A 23 -9.349 8.786 -32.078 1.00 1.00 O ATOM 358 CB LYS A 23 -6.378 8.282 -30.841 1.00 1.00 C ATOM 359 CG LYS A 23 -6.453 6.773 -30.527 1.00 1.00 C ATOM 360 CD LYS A 23 -5.179 6.080 -31.122 1.00 1.00 C ATOM 361 CE LYS A 23 -4.825 4.795 -30.327 1.00 1.00 C ATOM 362 NZ LYS A 23 -3.458 4.278 -30.709 1.00 1.00 N ATOM 0 H LYS A 23 -6.955 8.740 -28.438 1.00 1.00 H new ATOM 0 HA LYS A 23 -7.591 10.099 -30.875 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -6.207 8.408 -31.910 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -5.514 8.703 -30.328 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -6.504 6.612 -29.450 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -7.356 6.340 -30.958 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -5.352 5.829 -32.168 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -4.338 6.772 -31.095 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -4.852 5.006 -29.258 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -5.574 4.027 -30.519 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -3.419 3.251 -30.552 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -3.278 4.482 -31.713 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -2.735 4.745 -30.125 1.00 1.00 H new ATOM 376 N ARG A 24 -9.556 7.587 -30.225 1.00 1.00 N ATOM 377 CA ARG A 24 -10.815 6.964 -30.752 1.00 1.00 C ATOM 378 C ARG A 24 -11.949 8.014 -30.793 1.00 1.00 C ATOM 379 O ARG A 24 -12.959 7.796 -31.431 1.00 1.00 O ATOM 380 CB ARG A 24 -11.207 5.769 -29.831 1.00 1.00 C ATOM 381 CG ARG A 24 -11.874 4.635 -30.655 1.00 1.00 C ATOM 382 CD ARG A 24 -13.413 4.736 -30.502 1.00 1.00 C ATOM 383 NE ARG A 24 -14.059 3.641 -31.293 1.00 1.00 N ATOM 384 CZ ARG A 24 -14.818 2.774 -30.696 1.00 1.00 C ATOM 385 NH1 ARG A 24 -16.015 3.148 -30.363 1.00 1.00 N ATOM 386 NH2 ARG A 24 -14.336 1.591 -30.465 1.00 1.00 N ATOM 0 H ARG A 24 -9.258 7.282 -29.299 1.00 1.00 H new ATOM 0 HA ARG A 24 -10.653 6.601 -31.767 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -10.320 5.385 -29.328 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -11.891 6.111 -29.054 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -11.594 4.718 -31.705 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -11.524 3.663 -30.308 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -13.692 4.655 -29.451 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -13.762 5.708 -30.851 1.00 1.00 H new ATOM 0 HE ARG A 24 -13.903 3.577 -32.299 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -16.330 4.095 -30.572 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -16.641 2.495 -29.892 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -13.384 1.363 -30.751 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -14.910 0.889 -29.997 1.00 1.00 H new ATOM 400 N GLN A 25 -11.748 9.110 -30.102 1.00 1.00 N ATOM 401 CA GLN A 25 -12.749 10.223 -30.045 1.00 1.00 C ATOM 402 C GLN A 25 -12.352 11.379 -30.979 1.00 1.00 C ATOM 403 O GLN A 25 -13.174 11.959 -31.660 1.00 1.00 O ATOM 404 CB GLN A 25 -12.838 10.787 -28.620 1.00 1.00 C ATOM 405 CG GLN A 25 -13.726 9.929 -27.705 1.00 1.00 C ATOM 406 CD GLN A 25 -13.886 10.664 -26.359 1.00 1.00 C ATOM 407 OE1 GLN A 25 -13.285 11.686 -26.093 1.00 1.00 O ATOM 408 NE2 GLN A 25 -14.692 10.183 -25.464 1.00 1.00 N ATOM 0 H GLN A 25 -10.903 9.284 -29.557 1.00 1.00 H new ATOM 0 HA GLN A 25 -13.707 9.808 -30.357 1.00 1.00 H new ATOM 0 HB2 GLN A 25 -11.837 10.851 -28.194 1.00 1.00 H new ATOM 0 HB3 GLN A 25 -13.234 11.802 -28.658 1.00 1.00 H new ATOM 0 HG2 GLN A 25 -14.700 9.765 -28.166 1.00 1.00 H new ATOM 0 HG3 GLN A 25 -13.277 8.948 -27.551 1.00 1.00 H new ATOM 0 HE21 GLN A 25 -15.213 9.327 -25.654 1.00 1.00 H new ATOM 0 HE22 GLN A 25 -14.805 10.661 -24.570 1.00 1.00 H new ATOM 417 N GLN A 26 -11.083 11.679 -30.973 1.00 1.00 N ATOM 418 CA GLN A 26 -10.535 12.786 -31.815 1.00 1.00 C ATOM 419 C GLN A 26 -9.587 12.236 -32.890 1.00 1.00 C ATOM 420 O GLN A 26 -8.384 12.402 -32.835 1.00 1.00 O ATOM 421 CB GLN A 26 -9.797 13.781 -30.862 1.00 1.00 C ATOM 422 CG GLN A 26 -10.689 14.083 -29.612 1.00 1.00 C ATOM 423 CD GLN A 26 -10.044 15.131 -28.701 1.00 1.00 C ATOM 424 OE1 GLN A 26 -9.939 14.967 -27.501 1.00 1.00 O ATOM 425 NE2 GLN A 26 -9.590 16.238 -29.207 1.00 1.00 N ATOM 0 H GLN A 26 -10.386 11.194 -30.408 1.00 1.00 H new ATOM 0 HA GLN A 26 -11.339 13.300 -32.341 1.00 1.00 H new ATOM 0 HB2 GLN A 26 -8.844 13.356 -30.546 1.00 1.00 H new ATOM 0 HB3 GLN A 26 -9.573 14.707 -31.392 1.00 1.00 H new ATOM 0 HG2 GLN A 26 -11.667 14.436 -29.939 1.00 1.00 H new ATOM 0 HG3 GLN A 26 -10.853 13.163 -29.051 1.00 1.00 H new ATOM 0 HE21 GLN A 26 -9.662 16.408 -30.210 1.00 1.00 H new ATOM 0 HE22 GLN A 26 -9.161 16.938 -28.601 1.00 1.00 H new HETATM 434 N NH2 A 27 -10.082 11.575 -33.893 1.00 1.00 N TER 437 NH2 A 27