USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 180 hydrogens (3 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot -48:sc= 1.09 USER MOD Single : A 7 GLN : amide:sc= -4.83! K(o=-4.8!,f=-0.067) USER MOD Single : A 8 THR OG1 : rot -70:sc= -1.97! USER MOD Single : A 14 ASN : amide:sc=-0.00678 X(o=-0.0068,f=-0.035) USER MOD Single : A 15 LYS NZ :NH3+ -167:sc= -0.025 (180deg=-0.225) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot -45:sc= 0.884 USER MOD Single : A 19 SER OG : rot 180:sc= -0.134 USER MOD Single : A 22 LYS NZ :NH3+ 164:sc= -0.0402 (180deg=-0.343) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 10.314 -1.049 -11.699 1.00 0.00 C HETATM 2 O ACE A 0 11.038 -2.044 -11.762 1.00 0.00 O HETATM 3 CH3 ACE A 0 9.366 -0.714 -12.817 1.00 0.00 C HETATM 0 H1 ACE A 0 8.344 -0.704 -12.437 1.00 0.00 H new HETATM 0 H2 ACE A 0 9.612 0.268 -13.221 1.00 0.00 H new HETATM 0 H3 ACE A 0 9.453 -1.463 -13.605 1.00 0.00 H new ATOM 7 N MET A 1 10.316 -0.217 -10.662 1.00 0.00 N ATOM 8 CA MET A 1 11.189 -0.430 -9.513 1.00 0.00 C ATOM 9 C MET A 1 10.503 0.004 -8.221 1.00 0.00 C ATOM 10 O MET A 1 9.385 0.520 -8.243 1.00 0.00 O ATOM 11 CB MET A 1 12.500 0.338 -9.693 1.00 0.00 C ATOM 12 CG MET A 1 12.310 1.836 -9.880 1.00 0.00 C ATOM 13 SD MET A 1 13.870 2.712 -10.092 1.00 0.00 S ATOM 14 CE MET A 1 13.291 4.397 -10.271 1.00 0.00 C ATOM 0 H MET A 1 9.723 0.610 -10.594 1.00 0.00 H new ATOM 0 HA MET A 1 11.408 -1.496 -9.446 1.00 0.00 H new ATOM 0 HB2 MET A 1 13.134 0.167 -8.823 1.00 0.00 H new ATOM 0 HB3 MET A 1 13.030 -0.063 -10.557 1.00 0.00 H new ATOM 0 HG2 MET A 1 11.678 2.012 -10.750 1.00 0.00 H new ATOM 0 HG3 MET A 1 11.784 2.242 -9.016 1.00 0.00 H new ATOM 0 HE1 MET A 1 14.143 5.062 -10.411 1.00 0.00 H new ATOM 0 HE2 MET A 1 12.632 4.465 -11.136 1.00 0.00 H new ATOM 0 HE3 MET A 1 12.745 4.691 -9.375 1.00 0.00 H new ATOM 24 N ASP A 2 11.182 -0.208 -7.098 1.00 0.00 N ATOM 25 CA ASP A 2 10.641 0.160 -5.794 1.00 0.00 C ATOM 26 C ASP A 2 11.633 1.035 -5.034 1.00 0.00 C ATOM 27 O ASP A 2 12.211 1.960 -5.606 1.00 0.00 O ATOM 28 CB ASP A 2 10.314 -1.102 -4.991 1.00 0.00 C ATOM 29 CG ASP A 2 9.350 -2.017 -5.719 1.00 0.00 C ATOM 30 OD1 ASP A 2 9.819 -2.916 -6.448 1.00 0.00 O ATOM 31 OD2 ASP A 2 8.124 -1.836 -5.559 1.00 0.00 O ATOM 0 H ASP A 2 12.109 -0.633 -7.065 1.00 0.00 H new ATOM 0 HA ASP A 2 9.724 0.731 -5.940 1.00 0.00 H new ATOM 0 HB2 ASP A 2 11.236 -1.644 -4.780 1.00 0.00 H new ATOM 0 HB3 ASP A 2 9.885 -0.817 -4.030 1.00 0.00 H new ATOM 36 N TRP A 3 11.808 0.745 -3.745 1.00 0.00 N ATOM 37 CA TRP A 3 12.742 1.484 -2.893 1.00 0.00 C ATOM 38 C TRP A 3 13.929 1.999 -3.686 1.00 0.00 C ATOM 39 O TRP A 3 14.294 3.174 -3.618 1.00 0.00 O ATOM 40 CB TRP A 3 13.271 0.564 -1.787 1.00 0.00 C ATOM 41 CG TRP A 3 14.708 0.834 -1.419 1.00 0.00 C ATOM 42 CD1 TRP A 3 15.798 0.046 -1.662 1.00 0.00 C ATOM 43 CD2 TRP A 3 15.199 1.993 -0.763 1.00 0.00 C ATOM 44 NE1 TRP A 3 16.933 0.647 -1.169 1.00 0.00 N ATOM 45 CE2 TRP A 3 16.587 1.850 -0.615 1.00 0.00 C ATOM 46 CE3 TRP A 3 14.582 3.131 -0.286 1.00 0.00 C ATOM 47 CZ2 TRP A 3 17.371 2.823 0.002 1.00 0.00 C ATOM 48 CZ3 TRP A 3 15.350 4.104 0.326 1.00 0.00 C ATOM 49 CH2 TRP A 3 16.735 3.944 0.467 1.00 0.00 C ATOM 0 H TRP A 3 11.310 -0.004 -3.263 1.00 0.00 H new ATOM 0 HA TRP A 3 12.201 2.330 -2.470 1.00 0.00 H new ATOM 0 HB2 TRP A 3 12.649 0.680 -0.900 1.00 0.00 H new ATOM 0 HB3 TRP A 3 13.175 -0.473 -2.110 1.00 0.00 H new ATOM 0 HD1 TRP A 3 15.772 -0.908 -2.167 1.00 0.00 H new ATOM 0 HE1 TRP A 3 17.876 0.260 -1.210 1.00 0.00 H new ATOM 0 HE3 TRP A 3 13.515 3.260 -0.389 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 18.438 2.698 0.109 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 14.876 4.999 0.700 1.00 0.00 H new ATOM 0 HH2 TRP A 3 17.312 4.718 0.951 1.00 0.00 H new ATOM 60 N GLY A 4 14.514 1.091 -4.437 1.00 0.00 N ATOM 61 CA GLY A 4 15.684 1.388 -5.216 1.00 0.00 C ATOM 62 C GLY A 4 16.459 0.113 -5.457 1.00 0.00 C ATOM 63 O GLY A 4 17.290 0.018 -6.360 1.00 0.00 O ATOM 0 H GLY A 4 14.188 0.128 -4.521 1.00 0.00 H new ATOM 0 HA2 GLY A 4 15.398 1.839 -6.166 1.00 0.00 H new ATOM 0 HA3 GLY A 4 16.308 2.114 -4.694 1.00 0.00 H new ATOM 67 N THR A 5 16.152 -0.873 -4.615 1.00 0.00 N ATOM 68 CA THR A 5 16.754 -2.196 -4.671 1.00 0.00 C ATOM 69 C THR A 5 16.163 -3.075 -3.567 1.00 0.00 C ATOM 70 O THR A 5 16.794 -4.027 -3.103 1.00 0.00 O ATOM 71 CB THR A 5 18.288 -2.132 -4.513 1.00 0.00 C ATOM 72 OG1 THR A 5 18.846 -3.448 -4.604 1.00 0.00 O ATOM 73 CG2 THR A 5 18.670 -1.505 -3.181 1.00 0.00 C ATOM 0 H THR A 5 15.468 -0.769 -3.866 1.00 0.00 H new ATOM 0 HA THR A 5 16.534 -2.623 -5.649 1.00 0.00 H new ATOM 0 HB THR A 5 18.687 -1.512 -5.316 1.00 0.00 H new ATOM 0 HG1 THR A 5 18.337 -4.059 -4.031 1.00 0.00 H new ATOM 0 HG21 THR A 5 19.756 -1.471 -3.093 1.00 0.00 H new ATOM 0 HG22 THR A 5 18.270 -0.493 -3.127 1.00 0.00 H new ATOM 0 HG23 THR A 5 18.259 -2.101 -2.367 1.00 0.00 H new ATOM 81 N LEU A 6 14.935 -2.746 -3.162 1.00 0.00 N ATOM 82 CA LEU A 6 14.233 -3.473 -2.105 1.00 0.00 C ATOM 83 C LEU A 6 12.925 -4.045 -2.630 1.00 0.00 C ATOM 84 O LEU A 6 12.658 -4.012 -3.830 1.00 0.00 O ATOM 85 CB LEU A 6 13.931 -2.529 -0.936 1.00 0.00 C ATOM 86 CG LEU A 6 13.753 -3.191 0.429 1.00 0.00 C ATOM 87 CD1 LEU A 6 14.862 -2.750 1.373 1.00 0.00 C ATOM 88 CD2 LEU A 6 12.392 -2.845 1.011 1.00 0.00 C ATOM 0 H LEU A 6 14.402 -1.971 -3.556 1.00 0.00 H new ATOM 0 HA LEU A 6 14.872 -4.289 -1.767 1.00 0.00 H new ATOM 0 HB2 LEU A 6 14.740 -1.803 -0.863 1.00 0.00 H new ATOM 0 HB3 LEU A 6 13.023 -1.972 -1.169 1.00 0.00 H new ATOM 0 HG LEU A 6 13.810 -4.272 0.304 1.00 0.00 H new ATOM 0 HD11 LEU A 6 14.725 -3.228 2.343 1.00 0.00 H new ATOM 0 HD12 LEU A 6 15.828 -3.039 0.959 1.00 0.00 H new ATOM 0 HD13 LEU A 6 14.828 -1.667 1.494 1.00 0.00 H new ATOM 0 HD21 LEU A 6 12.280 -3.324 1.984 1.00 0.00 H new ATOM 0 HD22 LEU A 6 12.310 -1.764 1.127 1.00 0.00 H new ATOM 0 HD23 LEU A 6 11.609 -3.198 0.340 1.00 0.00 H new ATOM 100 N GLN A 7 12.113 -4.573 -1.722 1.00 0.00 N ATOM 101 CA GLN A 7 10.831 -5.130 -2.083 1.00 0.00 C ATOM 102 C GLN A 7 9.890 -5.103 -0.875 1.00 0.00 C ATOM 103 O GLN A 7 10.342 -5.039 0.268 1.00 0.00 O ATOM 104 CB GLN A 7 11.021 -6.552 -2.625 1.00 0.00 C ATOM 105 CG GLN A 7 9.818 -7.456 -2.442 1.00 0.00 C ATOM 106 CD GLN A 7 8.737 -7.241 -3.490 1.00 0.00 C ATOM 107 OE1 GLN A 7 8.005 -8.167 -3.835 1.00 0.00 O ATOM 108 NE2 GLN A 7 8.631 -6.019 -4.002 1.00 0.00 N ATOM 0 H GLN A 7 12.329 -4.623 -0.726 1.00 0.00 H new ATOM 0 HA GLN A 7 10.375 -4.529 -2.870 1.00 0.00 H new ATOM 0 HB2 GLN A 7 11.259 -6.494 -3.687 1.00 0.00 H new ATOM 0 HB3 GLN A 7 11.880 -7.005 -2.130 1.00 0.00 H new ATOM 0 HG2 GLN A 7 10.145 -8.495 -2.476 1.00 0.00 H new ATOM 0 HG3 GLN A 7 9.393 -7.288 -1.452 1.00 0.00 H new ATOM 0 HE21 GLN A 7 9.258 -5.278 -3.688 1.00 0.00 H new ATOM 0 HE22 GLN A 7 7.922 -5.822 -4.709 1.00 0.00 H new ATOM 117 N THR A 8 8.583 -5.148 -1.140 1.00 0.00 N ATOM 118 CA THR A 8 7.569 -5.110 -0.083 1.00 0.00 C ATOM 119 C THR A 8 7.502 -3.727 0.539 1.00 0.00 C ATOM 120 O THR A 8 6.745 -3.482 1.477 1.00 0.00 O ATOM 121 CB THR A 8 7.838 -6.143 1.027 1.00 0.00 C ATOM 122 OG1 THR A 8 8.530 -7.266 0.485 1.00 0.00 O ATOM 123 CG2 THR A 8 6.536 -6.603 1.667 1.00 0.00 C ATOM 0 H THR A 8 8.200 -5.211 -2.083 1.00 0.00 H new ATOM 0 HA THR A 8 6.619 -5.358 -0.556 1.00 0.00 H new ATOM 0 HB THR A 8 8.452 -5.671 1.794 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.926 -7.773 -0.097 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.752 -7.332 2.448 1.00 0.00 H new ATOM 0 HG22 THR A 8 6.022 -5.746 2.103 1.00 0.00 H new ATOM 0 HG23 THR A 8 5.900 -7.061 0.909 1.00 0.00 H new ATOM 131 N ILE A 9 8.309 -2.827 -0.002 1.00 0.00 N ATOM 132 CA ILE A 9 8.367 -1.452 0.473 1.00 0.00 C ATOM 133 C ILE A 9 7.028 -0.753 0.291 1.00 0.00 C ATOM 134 O ILE A 9 6.796 0.336 0.819 1.00 0.00 O ATOM 135 CB ILE A 9 9.484 -0.664 -0.249 1.00 0.00 C ATOM 136 CG1 ILE A 9 10.390 0.035 0.767 1.00 0.00 C ATOM 137 CG2 ILE A 9 8.907 0.342 -1.238 1.00 0.00 C ATOM 138 CD1 ILE A 9 9.676 1.056 1.629 1.00 0.00 C ATOM 0 H ILE A 9 8.939 -3.027 -0.779 1.00 0.00 H new ATOM 0 HA ILE A 9 8.597 -1.481 1.538 1.00 0.00 H new ATOM 0 HB ILE A 9 10.082 -1.378 -0.816 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.843 -0.717 1.413 1.00 0.00 H new ATOM 0 HG13 ILE A 9 11.203 0.529 0.234 1.00 0.00 H new ATOM 0 HG21 ILE A 9 9.720 0.878 -1.728 1.00 0.00 H new ATOM 0 HG22 ILE A 9 8.315 -0.183 -1.988 1.00 0.00 H new ATOM 0 HG23 ILE A 9 8.272 1.051 -0.707 1.00 0.00 H new ATOM 0 HD11 ILE A 9 10.386 1.507 2.323 1.00 0.00 H new ATOM 0 HD12 ILE A 9 9.246 1.831 0.994 1.00 0.00 H new ATOM 0 HD13 ILE A 9 8.881 0.566 2.191 1.00 0.00 H new ATOM 150 N LEU A 10 6.152 -1.400 -0.453 1.00 0.00 N ATOM 151 CA LEU A 10 4.828 -0.876 -0.722 1.00 0.00 C ATOM 152 C LEU A 10 4.019 -0.770 0.553 1.00 0.00 C ATOM 153 O LEU A 10 3.329 -1.713 0.941 1.00 0.00 O ATOM 154 CB LEU A 10 4.108 -1.789 -1.701 1.00 0.00 C ATOM 155 CG LEU A 10 4.251 -1.411 -3.176 1.00 0.00 C ATOM 156 CD1 LEU A 10 3.715 -0.007 -3.409 1.00 0.00 C ATOM 157 CD2 LEU A 10 5.702 -1.513 -3.619 1.00 0.00 C ATOM 0 H LEU A 10 6.339 -2.304 -0.888 1.00 0.00 H new ATOM 0 HA LEU A 10 4.934 0.121 -1.151 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.480 -2.805 -1.566 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.048 -1.802 -1.448 1.00 0.00 H new ATOM 0 HG LEU A 10 3.667 -2.111 -3.774 1.00 0.00 H new ATOM 0 HD11 LEU A 10 3.821 0.253 -4.462 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.662 0.031 -3.130 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.277 0.702 -2.802 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.781 -1.240 -4.671 1.00 0.00 H new ATOM 0 HD22 LEU A 10 6.313 -0.837 -3.022 1.00 0.00 H new ATOM 0 HD23 LEU A 10 6.053 -2.536 -3.482 1.00 0.00 H new ATOM 169 N GLY A 11 4.108 0.373 1.210 1.00 0.00 N ATOM 170 CA GLY A 11 3.361 0.555 2.426 1.00 0.00 C ATOM 171 C GLY A 11 2.011 1.185 2.159 1.00 0.00 C ATOM 172 O GLY A 11 1.369 1.714 3.066 1.00 0.00 O ATOM 0 H GLY A 11 4.679 1.169 0.925 1.00 0.00 H new ATOM 0 HA2 GLY A 11 3.223 -0.408 2.917 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.928 1.184 3.112 1.00 0.00 H new ATOM 176 N ARG A 12 1.586 1.124 0.901 1.00 0.00 N ATOM 177 CA ARG A 12 0.308 1.690 0.490 1.00 0.00 C ATOM 178 C ARG A 12 -0.667 0.593 0.079 1.00 0.00 C ATOM 179 O ARG A 12 -1.683 0.859 -0.564 1.00 0.00 O ATOM 180 CB ARG A 12 0.511 2.671 -0.667 1.00 0.00 C ATOM 181 CG ARG A 12 1.410 3.846 -0.316 1.00 0.00 C ATOM 182 CD ARG A 12 1.637 4.753 -1.514 1.00 0.00 C ATOM 183 NE ARG A 12 2.311 4.056 -2.607 1.00 0.00 N ATOM 184 CZ ARG A 12 2.940 4.677 -3.602 1.00 0.00 C ATOM 185 NH1 ARG A 12 2.979 6.001 -3.642 1.00 0.00 N ATOM 186 NH2 ARG A 12 3.530 3.972 -4.557 1.00 0.00 N ATOM 0 H ARG A 12 2.112 0.685 0.145 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.115 2.224 1.340 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.940 2.137 -1.515 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.460 3.049 -0.986 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.961 4.419 0.495 1.00 0.00 H new ATOM 0 HG3 ARG A 12 2.368 3.476 0.048 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.679 5.137 -1.865 1.00 0.00 H new ATOM 0 HD3 ARG A 12 2.233 5.613 -1.210 1.00 0.00 H new ATOM 0 HE ARG A 12 2.299 3.036 -2.608 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.526 6.547 -2.909 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.462 6.474 -4.406 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.502 2.953 -4.530 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.012 4.449 -5.319 1.00 0.00 H new ATOM 200 N VAL A 13 -0.352 -0.639 0.459 1.00 0.00 N ATOM 201 CA VAL A 13 -1.197 -1.781 0.133 1.00 0.00 C ATOM 202 C VAL A 13 -2.198 -2.063 1.250 1.00 0.00 C ATOM 203 O VAL A 13 -2.093 -1.508 2.344 1.00 0.00 O ATOM 204 CB VAL A 13 -0.359 -3.048 -0.124 1.00 0.00 C ATOM 205 CG1 VAL A 13 0.569 -2.842 -1.312 1.00 0.00 C ATOM 206 CG2 VAL A 13 0.430 -3.431 1.118 1.00 0.00 C ATOM 0 H VAL A 13 0.484 -0.873 0.994 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.737 -1.523 -0.778 1.00 0.00 H new ATOM 0 HB VAL A 13 -1.038 -3.867 -0.360 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.153 -3.747 -1.479 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -0.022 -2.622 -2.201 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.241 -2.009 -1.108 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.015 -4.328 0.915 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.100 -2.615 1.390 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.258 -3.625 1.941 1.00 0.00 H new ATOM 216 N ASN A 14 -3.165 -2.928 0.967 1.00 0.00 N ATOM 217 CA ASN A 14 -4.185 -3.285 1.947 1.00 0.00 C ATOM 218 C ASN A 14 -4.546 -4.762 1.842 1.00 0.00 C ATOM 219 O ASN A 14 -4.659 -5.307 0.744 1.00 0.00 O ATOM 220 CB ASN A 14 -5.435 -2.425 1.747 1.00 0.00 C ATOM 221 CG ASN A 14 -6.044 -2.601 0.370 1.00 0.00 C ATOM 222 OD1 ASN A 14 -6.903 -3.458 0.163 1.00 0.00 O ATOM 223 ND2 ASN A 14 -5.600 -1.788 -0.582 1.00 0.00 N ATOM 0 H ASN A 14 -3.265 -3.396 0.066 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.780 -3.100 2.942 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -6.175 -2.683 2.504 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -5.179 -1.376 1.896 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -5.972 -1.860 -1.529 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -4.887 -1.092 -0.366 1.00 0.00 H new ATOM 230 N LYS A 15 -4.726 -5.405 2.992 1.00 0.00 N ATOM 231 CA LYS A 15 -5.074 -6.822 3.030 1.00 0.00 C ATOM 232 C LYS A 15 -5.855 -7.156 4.297 1.00 0.00 C ATOM 233 O LYS A 15 -6.661 -8.087 4.311 1.00 0.00 O ATOM 234 CB LYS A 15 -3.810 -7.679 2.952 1.00 0.00 C ATOM 235 CG LYS A 15 -4.086 -9.174 2.900 1.00 0.00 C ATOM 236 CD LYS A 15 -2.799 -9.976 2.814 1.00 0.00 C ATOM 237 CE LYS A 15 -3.074 -11.470 2.748 1.00 0.00 C ATOM 238 NZ LYS A 15 -3.797 -11.955 3.955 1.00 0.00 N ATOM 0 H LYS A 15 -4.637 -4.968 3.909 1.00 0.00 H new ATOM 0 HA LYS A 15 -5.706 -7.041 2.169 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.242 -7.393 2.067 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.182 -7.464 3.817 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.643 -9.473 3.788 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.714 -9.399 2.038 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.237 -9.670 1.932 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.175 -9.758 3.681 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.663 -11.692 1.858 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.132 -12.009 2.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.773 -12.994 3.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.339 -11.577 4.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.785 -11.633 3.921 1.00 0.00 H new ATOM 252 N HIS A 16 -5.610 -6.389 5.356 1.00 0.00 N ATOM 253 CA HIS A 16 -6.286 -6.595 6.634 1.00 0.00 C ATOM 254 C HIS A 16 -5.994 -7.986 7.193 1.00 0.00 C ATOM 255 O HIS A 16 -6.551 -8.982 6.729 1.00 0.00 O ATOM 256 CB HIS A 16 -7.796 -6.401 6.480 1.00 0.00 C ATOM 257 CG HIS A 16 -8.179 -5.029 6.018 1.00 0.00 C ATOM 258 ND1 HIS A 16 -8.588 -4.031 6.878 1.00 0.00 N ATOM 259 CD2 HIS A 16 -8.216 -4.490 4.776 1.00 0.00 C ATOM 260 CE1 HIS A 16 -8.861 -2.940 6.186 1.00 0.00 C ATOM 261 NE2 HIS A 16 -8.643 -3.193 4.910 1.00 0.00 N ATOM 0 H HIS A 16 -4.945 -5.616 5.354 1.00 0.00 H new ATOM 0 HA HIS A 16 -5.903 -5.855 7.336 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -8.178 -7.134 5.770 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -8.279 -6.602 7.436 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -7.958 -4.988 3.853 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -9.204 -2.001 6.595 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -8.771 -2.530 4.145 1.00 0.00 H new ATOM 270 N SER A 17 -5.119 -8.046 8.191 1.00 0.00 N ATOM 271 CA SER A 17 -4.753 -9.312 8.812 1.00 0.00 C ATOM 272 C SER A 17 -5.860 -9.804 9.740 1.00 0.00 C ATOM 273 O SER A 17 -6.655 -10.664 9.360 1.00 0.00 O ATOM 274 CB SER A 17 -3.444 -9.166 9.591 1.00 0.00 C ATOM 275 OG SER A 17 -2.382 -8.780 8.735 1.00 0.00 O ATOM 0 H SER A 17 -4.650 -7.231 8.587 1.00 0.00 H new ATOM 0 HA SER A 17 -4.614 -10.048 8.020 1.00 0.00 H new ATOM 0 HB2 SER A 17 -3.567 -8.424 10.380 1.00 0.00 H new ATOM 0 HB3 SER A 17 -3.199 -10.110 10.077 1.00 0.00 H new ATOM 0 HG SER A 17 -1.557 -8.692 9.257 1.00 0.00 H new ATOM 281 N THR A 18 -5.904 -9.245 10.953 1.00 0.00 N ATOM 282 CA THR A 18 -6.906 -9.619 11.954 1.00 0.00 C ATOM 283 C THR A 18 -7.184 -11.120 11.933 1.00 0.00 C ATOM 284 O THR A 18 -8.294 -11.565 12.230 1.00 0.00 O ATOM 285 CB THR A 18 -8.229 -8.845 11.757 1.00 0.00 C ATOM 286 OG1 THR A 18 -9.127 -9.130 12.836 1.00 0.00 O ATOM 287 CG2 THR A 18 -8.895 -9.207 10.436 1.00 0.00 C ATOM 0 H THR A 18 -5.252 -8.526 11.266 1.00 0.00 H new ATOM 0 HA THR A 18 -6.489 -9.352 12.925 1.00 0.00 H new ATOM 0 HB THR A 18 -7.993 -7.781 11.742 1.00 0.00 H new ATOM 0 HG1 THR A 18 -9.135 -10.095 13.009 1.00 0.00 H new ATOM 0 HG21 THR A 18 -9.823 -8.645 10.330 1.00 0.00 H new ATOM 0 HG22 THR A 18 -8.226 -8.961 9.612 1.00 0.00 H new ATOM 0 HG23 THR A 18 -9.114 -10.275 10.420 1.00 0.00 H new ATOM 295 N SER A 19 -6.159 -11.897 11.593 1.00 0.00 N ATOM 296 CA SER A 19 -6.283 -13.347 11.524 1.00 0.00 C ATOM 297 C SER A 19 -6.093 -13.977 12.900 1.00 0.00 C ATOM 298 O SER A 19 -5.787 -13.287 13.873 1.00 0.00 O ATOM 299 CB SER A 19 -5.257 -13.913 10.541 1.00 0.00 C ATOM 300 OG SER A 19 -5.474 -15.295 10.315 1.00 0.00 O ATOM 0 H SER A 19 -5.231 -11.543 11.361 1.00 0.00 H new ATOM 0 HA SER A 19 -7.287 -13.589 11.174 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.318 -13.373 9.596 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.251 -13.759 10.932 1.00 0.00 H new ATOM 0 HG SER A 19 -4.806 -15.632 9.682 1.00 0.00 H new ATOM 306 N ILE A 20 -6.276 -15.292 12.974 1.00 0.00 N ATOM 307 CA ILE A 20 -6.126 -16.016 14.229 1.00 0.00 C ATOM 308 C ILE A 20 -4.668 -16.052 14.673 1.00 0.00 C ATOM 309 O ILE A 20 -3.778 -15.592 13.957 1.00 0.00 O ATOM 310 CB ILE A 20 -6.652 -17.459 14.113 1.00 0.00 C ATOM 311 CG1 ILE A 20 -5.920 -18.205 12.993 1.00 0.00 C ATOM 312 CG2 ILE A 20 -8.154 -17.454 13.864 1.00 0.00 C ATOM 313 CD1 ILE A 20 -6.284 -19.671 12.899 1.00 0.00 C ATOM 0 H ILE A 20 -6.529 -15.877 12.178 1.00 0.00 H new ATOM 0 HA ILE A 20 -6.716 -15.482 14.973 1.00 0.00 H new ATOM 0 HB ILE A 20 -6.460 -17.978 15.052 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -6.143 -17.723 12.041 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -4.845 -18.116 13.151 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -8.513 -18.480 13.784 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -8.658 -16.957 14.692 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -8.367 -16.922 12.937 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -5.727 -20.133 12.084 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -6.035 -20.169 13.836 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -7.353 -19.769 12.709 1.00 0.00 H new ATOM 325 N GLY A 21 -4.430 -16.602 15.860 1.00 0.00 N ATOM 326 CA GLY A 21 -3.078 -16.689 16.381 1.00 0.00 C ATOM 327 C GLY A 21 -2.817 -15.680 17.483 1.00 0.00 C ATOM 328 O GLY A 21 -1.730 -15.651 18.061 1.00 0.00 O ATOM 0 H GLY A 21 -5.150 -16.989 16.470 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.903 -17.694 16.764 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.368 -16.529 15.570 1.00 0.00 H new ATOM 332 N LYS A 22 -3.815 -14.852 17.773 1.00 0.00 N ATOM 333 CA LYS A 22 -3.688 -13.836 18.813 1.00 0.00 C ATOM 334 C LYS A 22 -5.010 -13.647 19.550 1.00 0.00 C ATOM 335 O LYS A 22 -5.836 -12.832 19.085 1.00 0.00 O ATOM 336 CB LYS A 22 -3.231 -12.509 18.204 1.00 0.00 C ATOM 337 CG LYS A 22 -3.027 -11.406 19.233 1.00 0.00 C ATOM 338 CD LYS A 22 -2.566 -10.110 18.583 1.00 0.00 C ATOM 339 CE LYS A 22 -3.638 -9.523 17.677 1.00 0.00 C ATOM 340 NZ LYS A 22 -4.889 -9.217 18.423 1.00 0.00 N ATOM 341 OXT LYS A 22 -5.210 -14.314 20.587 1.00 0.00 O ATOM 0 H LYS A 22 -4.720 -14.864 17.303 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.940 -14.173 19.530 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.297 -12.669 17.664 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -3.970 -12.181 17.473 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.959 -11.232 19.770 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -2.290 -11.727 19.969 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.307 -9.387 19.356 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -1.661 -10.295 18.004 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.261 -8.612 17.211 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -3.858 -10.225 16.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.486 -8.583 17.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.405 -10.100 18.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.652 -8.754 19.323 1.00 0.00 H new TER 355 LYS A 22