USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=8 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 Set 1.1: A 16 HIS : no HD1:sc= 0 X(o=0.57,f=0.35) USER MOD Set 1.2: A 17 SER OG : rot 9:sc= 0.572 USER MOD Set 1.3: A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot -45:sc= 1.12 USER MOD Single : A 7 GLN :FLIP amide:sc= -0.493 F(o=-4.1!,f=-0.49) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 ASN :FLIP amide:sc= -0.301 F(o=-1.4,f=-0.3) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -166:sc= -0.0542 (180deg=-0.266) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 11.053 0.171 -8.124 1.00 0.00 C HETATM 2 O ACE A 0 11.541 -0.699 -7.402 1.00 0.00 O HETATM 3 CH3 ACE A 0 10.302 -0.196 -9.375 1.00 0.00 C HETATM 0 H1 ACE A 0 9.279 0.175 -9.307 1.00 0.00 H new HETATM 0 H2 ACE A 0 10.794 0.251 -10.239 1.00 0.00 H new HETATM 0 H3 ACE A 0 10.288 -1.280 -9.486 1.00 0.00 H new ATOM 7 N MET A 1 11.149 1.470 -7.858 1.00 0.00 N ATOM 8 CA MET A 1 11.850 1.960 -6.677 1.00 0.00 C ATOM 9 C MET A 1 10.875 2.231 -5.536 1.00 0.00 C ATOM 10 O MET A 1 9.880 2.934 -5.711 1.00 0.00 O ATOM 11 CB MET A 1 12.627 3.235 -7.011 1.00 0.00 C ATOM 12 CG MET A 1 13.674 3.043 -8.097 1.00 0.00 C ATOM 13 SD MET A 1 14.582 4.557 -8.459 1.00 0.00 S ATOM 14 CE MET A 1 15.691 3.987 -9.745 1.00 0.00 C ATOM 0 H MET A 1 10.750 2.202 -8.445 1.00 0.00 H new ATOM 0 HA MET A 1 12.550 1.188 -6.357 1.00 0.00 H new ATOM 0 HB2 MET A 1 11.925 4.006 -7.327 1.00 0.00 H new ATOM 0 HB3 MET A 1 13.115 3.600 -6.108 1.00 0.00 H new ATOM 0 HG2 MET A 1 14.375 2.268 -7.787 1.00 0.00 H new ATOM 0 HG3 MET A 1 13.188 2.689 -9.006 1.00 0.00 H new ATOM 0 HE1 MET A 1 16.321 4.813 -10.075 1.00 0.00 H new ATOM 0 HE2 MET A 1 16.318 3.185 -9.355 1.00 0.00 H new ATOM 0 HE3 MET A 1 15.109 3.615 -10.589 1.00 0.00 H new ATOM 24 N ASP A 2 11.167 1.667 -4.369 1.00 0.00 N ATOM 25 CA ASP A 2 10.315 1.848 -3.196 1.00 0.00 C ATOM 26 C ASP A 2 11.139 1.774 -1.917 1.00 0.00 C ATOM 27 O ASP A 2 10.605 1.566 -0.826 1.00 0.00 O ATOM 28 CB ASP A 2 9.210 0.792 -3.173 1.00 0.00 C ATOM 29 CG ASP A 2 9.760 -0.616 -3.280 1.00 0.00 C ATOM 30 OD1 ASP A 2 10.057 -1.218 -2.227 1.00 0.00 O ATOM 31 OD2 ASP A 2 9.892 -1.114 -4.417 1.00 0.00 O ATOM 0 H ASP A 2 11.986 1.081 -4.209 1.00 0.00 H new ATOM 0 HA ASP A 2 9.856 2.835 -3.255 1.00 0.00 H new ATOM 0 HB2 ASP A 2 8.638 0.887 -2.250 1.00 0.00 H new ATOM 0 HB3 ASP A 2 8.519 0.974 -3.996 1.00 0.00 H new ATOM 36 N TRP A 3 12.443 1.954 -2.067 1.00 0.00 N ATOM 37 CA TRP A 3 13.370 1.914 -0.943 1.00 0.00 C ATOM 38 C TRP A 3 14.730 2.416 -1.373 1.00 0.00 C ATOM 39 O TRP A 3 15.383 3.193 -0.676 1.00 0.00 O ATOM 40 CB TRP A 3 13.531 0.481 -0.420 1.00 0.00 C ATOM 41 CG TRP A 3 14.721 0.312 0.488 1.00 0.00 C ATOM 42 CD1 TRP A 3 15.695 -0.645 0.435 1.00 0.00 C ATOM 43 CD2 TRP A 3 15.056 1.151 1.580 1.00 0.00 C ATOM 44 NE1 TRP A 3 16.604 -0.450 1.451 1.00 0.00 N ATOM 45 CE2 TRP A 3 16.229 0.655 2.167 1.00 0.00 C ATOM 46 CE3 TRP A 3 14.457 2.272 2.106 1.00 0.00 C ATOM 47 CZ2 TRP A 3 16.816 1.262 3.275 1.00 0.00 C ATOM 48 CZ3 TRP A 3 15.029 2.886 3.205 1.00 0.00 C ATOM 49 CH2 TRP A 3 16.202 2.378 3.781 1.00 0.00 C ATOM 0 H TRP A 3 12.888 2.131 -2.967 1.00 0.00 H new ATOM 0 HA TRP A 3 12.964 2.548 -0.155 1.00 0.00 H new ATOM 0 HB2 TRP A 3 12.628 0.194 0.118 1.00 0.00 H new ATOM 0 HB3 TRP A 3 13.628 -0.199 -1.266 1.00 0.00 H new ATOM 0 HD1 TRP A 3 15.745 -1.438 -0.296 1.00 0.00 H new ATOM 0 HE1 TRP A 3 17.420 -1.032 1.639 1.00 0.00 H new ATOM 0 HE3 TRP A 3 13.553 2.667 1.667 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 17.719 0.869 3.718 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 14.567 3.767 3.625 1.00 0.00 H new ATOM 0 HH2 TRP A 3 16.630 2.875 4.639 1.00 0.00 H new ATOM 60 N GLY A 4 15.136 1.957 -2.537 1.00 0.00 N ATOM 61 CA GLY A 4 16.425 2.297 -3.068 1.00 0.00 C ATOM 62 C GLY A 4 16.985 1.116 -3.831 1.00 0.00 C ATOM 63 O GLY A 4 17.939 1.240 -4.600 1.00 0.00 O ATOM 0 H GLY A 4 14.582 1.342 -3.133 1.00 0.00 H new ATOM 0 HA2 GLY A 4 16.342 3.162 -3.726 1.00 0.00 H new ATOM 0 HA3 GLY A 4 17.101 2.575 -2.260 1.00 0.00 H new ATOM 67 N THR A 5 16.350 -0.036 -3.602 1.00 0.00 N ATOM 68 CA THR A 5 16.710 -1.298 -4.236 1.00 0.00 C ATOM 69 C THR A 5 15.920 -2.436 -3.592 1.00 0.00 C ATOM 70 O THR A 5 16.409 -3.559 -3.457 1.00 0.00 O ATOM 71 CB THR A 5 18.220 -1.592 -4.119 1.00 0.00 C ATOM 72 OG1 THR A 5 18.530 -2.838 -4.755 1.00 0.00 O ATOM 73 CG2 THR A 5 18.653 -1.639 -2.662 1.00 0.00 C ATOM 0 H THR A 5 15.561 -0.115 -2.961 1.00 0.00 H new ATOM 0 HA THR A 5 16.466 -1.219 -5.295 1.00 0.00 H new ATOM 0 HB THR A 5 18.762 -0.787 -4.616 1.00 0.00 H new ATOM 0 HG1 THR A 5 17.867 -3.511 -4.496 1.00 0.00 H new ATOM 0 HG21 THR A 5 19.721 -1.848 -2.606 1.00 0.00 H new ATOM 0 HG22 THR A 5 18.446 -0.679 -2.190 1.00 0.00 H new ATOM 0 HG23 THR A 5 18.103 -2.424 -2.144 1.00 0.00 H new ATOM 81 N LEU A 6 14.682 -2.128 -3.207 1.00 0.00 N ATOM 82 CA LEU A 6 13.803 -3.090 -2.547 1.00 0.00 C ATOM 83 C LEU A 6 12.462 -3.177 -3.257 1.00 0.00 C ATOM 84 O LEU A 6 12.264 -2.577 -4.313 1.00 0.00 O ATOM 85 CB LEU A 6 13.571 -2.640 -1.108 1.00 0.00 C ATOM 86 CG LEU A 6 13.158 -3.719 -0.112 1.00 0.00 C ATOM 87 CD1 LEU A 6 14.155 -3.779 1.034 1.00 0.00 C ATOM 88 CD2 LEU A 6 11.764 -3.434 0.416 1.00 0.00 C ATOM 0 H LEU A 6 14.262 -1.208 -3.343 1.00 0.00 H new ATOM 0 HA LEU A 6 14.277 -4.071 -2.574 1.00 0.00 H new ATOM 0 HB2 LEU A 6 14.487 -2.174 -0.745 1.00 0.00 H new ATOM 0 HB3 LEU A 6 12.801 -1.868 -1.113 1.00 0.00 H new ATOM 0 HG LEU A 6 13.149 -4.684 -0.618 1.00 0.00 H new ATOM 0 HD11 LEU A 6 13.852 -4.552 1.740 1.00 0.00 H new ATOM 0 HD12 LEU A 6 15.145 -4.013 0.643 1.00 0.00 H new ATOM 0 HD13 LEU A 6 14.184 -2.815 1.542 1.00 0.00 H new ATOM 0 HD21 LEU A 6 11.478 -4.210 1.126 1.00 0.00 H new ATOM 0 HD22 LEU A 6 11.755 -2.465 0.914 1.00 0.00 H new ATOM 0 HD23 LEU A 6 11.056 -3.422 -0.413 1.00 0.00 H new ATOM 100 N GLN A 7 11.540 -3.927 -2.663 1.00 0.00 N ATOM 101 CA GLN A 7 10.208 -4.069 -3.219 1.00 0.00 C ATOM 102 C GLN A 7 9.173 -4.246 -2.118 1.00 0.00 C ATOM 103 O GLN A 7 8.132 -3.587 -2.129 1.00 0.00 O ATOM 104 CB GLN A 7 10.142 -5.238 -4.204 1.00 0.00 C ATOM 105 CG GLN A 7 10.696 -4.910 -5.583 1.00 0.00 C ATOM 106 CD GLN A 7 9.728 -4.117 -6.446 1.00 0.00 C ATOM 107 OE1 GLN A 7 8.882 -3.304 -5.817 1.00 0.00 O flip ATOM 108 NE2 GLN A 7 9.740 -4.233 -7.671 1.00 0.00 N flip ATOM 0 H GLN A 7 11.695 -4.444 -1.797 1.00 0.00 H new ATOM 0 HA GLN A 7 9.979 -3.152 -3.762 1.00 0.00 H new ATOM 0 HB2 GLN A 7 10.696 -6.081 -3.791 1.00 0.00 H new ATOM 0 HB3 GLN A 7 9.105 -5.557 -4.306 1.00 0.00 H new ATOM 0 HG2 GLN A 7 11.620 -4.343 -5.470 1.00 0.00 H new ATOM 0 HG3 GLN A 7 10.952 -5.838 -6.094 1.00 0.00 H new ATOM 0 HE21 GLN A 7 10.404 -4.867 -8.117 1.00 0.00 H new ATOM 0 HE22 GLN A 7 9.086 -3.696 -8.241 1.00 0.00 H new ATOM 117 N THR A 8 9.450 -5.135 -1.168 1.00 0.00 N ATOM 118 CA THR A 8 8.527 -5.359 -0.065 1.00 0.00 C ATOM 119 C THR A 8 8.442 -4.115 0.796 1.00 0.00 C ATOM 120 O THR A 8 9.162 -3.961 1.783 1.00 0.00 O ATOM 121 CB THR A 8 8.923 -6.577 0.795 1.00 0.00 C ATOM 122 OG1 THR A 8 8.155 -6.592 2.005 1.00 0.00 O ATOM 123 CG2 THR A 8 10.407 -6.554 1.128 1.00 0.00 C ATOM 0 H THR A 8 10.296 -5.704 -1.141 1.00 0.00 H new ATOM 0 HA THR A 8 7.550 -5.576 -0.496 1.00 0.00 H new ATOM 0 HB THR A 8 8.715 -7.480 0.220 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.411 -7.369 2.545 1.00 0.00 H new ATOM 0 HG21 THR A 8 10.657 -7.424 1.735 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.987 -6.576 0.206 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.641 -5.645 1.683 1.00 0.00 H new ATOM 131 N ILE A 9 7.543 -3.231 0.401 1.00 0.00 N ATOM 132 CA ILE A 9 7.357 -1.967 1.076 1.00 0.00 C ATOM 133 C ILE A 9 5.926 -1.469 0.924 1.00 0.00 C ATOM 134 O ILE A 9 5.348 -0.898 1.849 1.00 0.00 O ATOM 135 CB ILE A 9 8.346 -0.950 0.480 1.00 0.00 C ATOM 136 CG1 ILE A 9 9.622 -0.890 1.325 1.00 0.00 C ATOM 137 CG2 ILE A 9 7.719 0.430 0.326 1.00 0.00 C ATOM 138 CD1 ILE A 9 9.413 -0.323 2.714 1.00 0.00 C ATOM 0 H ILE A 9 6.924 -3.373 -0.397 1.00 0.00 H new ATOM 0 HA ILE A 9 7.545 -2.093 2.142 1.00 0.00 H new ATOM 0 HB ILE A 9 8.610 -1.289 -0.522 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.036 -1.895 1.412 1.00 0.00 H new ATOM 0 HG13 ILE A 9 10.363 -0.284 0.804 1.00 0.00 H new ATOM 0 HG21 ILE A 9 8.451 1.117 -0.098 1.00 0.00 H new ATOM 0 HG22 ILE A 9 6.856 0.366 -0.336 1.00 0.00 H new ATOM 0 HG23 ILE A 9 7.401 0.796 1.302 1.00 0.00 H new ATOM 0 HD11 ILE A 9 10.362 -0.313 3.250 1.00 0.00 H new ATOM 0 HD12 ILE A 9 9.029 0.694 2.638 1.00 0.00 H new ATOM 0 HD13 ILE A 9 8.697 -0.941 3.255 1.00 0.00 H new ATOM 150 N LEU A 10 5.366 -1.698 -0.252 1.00 0.00 N ATOM 151 CA LEU A 10 4.003 -1.286 -0.551 1.00 0.00 C ATOM 152 C LEU A 10 3.281 -2.365 -1.345 1.00 0.00 C ATOM 153 O LEU A 10 3.623 -3.545 -1.263 1.00 0.00 O ATOM 154 CB LEU A 10 4.009 0.025 -1.343 1.00 0.00 C ATOM 155 CG LEU A 10 3.185 1.165 -0.734 1.00 0.00 C ATOM 156 CD1 LEU A 10 1.697 0.850 -0.806 1.00 0.00 C ATOM 157 CD2 LEU A 10 3.603 1.419 0.705 1.00 0.00 C ATOM 0 H LEU A 10 5.839 -2.171 -1.022 1.00 0.00 H new ATOM 0 HA LEU A 10 3.476 -1.132 0.391 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.040 0.361 -1.449 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.635 -0.175 -2.347 1.00 0.00 H new ATOM 0 HG LEU A 10 3.375 2.069 -1.313 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.130 1.671 -0.369 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.403 0.720 -1.847 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.492 -0.067 -0.254 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.006 2.232 1.119 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.445 0.516 1.295 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.658 1.692 0.735 1.00 0.00 H new ATOM 169 N GLY A 11 2.284 -1.951 -2.110 1.00 0.00 N ATOM 170 CA GLY A 11 1.526 -2.884 -2.913 1.00 0.00 C ATOM 171 C GLY A 11 0.034 -2.715 -2.723 1.00 0.00 C ATOM 172 O GLY A 11 -0.759 -3.539 -3.178 1.00 0.00 O ATOM 0 H GLY A 11 1.985 -0.979 -2.189 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.776 -2.743 -3.965 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.812 -3.903 -2.651 1.00 0.00 H new ATOM 176 N ARG A 12 -0.341 -1.635 -2.044 1.00 0.00 N ATOM 177 CA ARG A 12 -1.742 -1.334 -1.775 1.00 0.00 C ATOM 178 C ARG A 12 -2.429 -2.501 -1.070 1.00 0.00 C ATOM 179 O ARG A 12 -3.653 -2.630 -1.111 1.00 0.00 O ATOM 180 CB ARG A 12 -2.476 -1.003 -3.076 1.00 0.00 C ATOM 181 CG ARG A 12 -1.912 0.208 -3.801 1.00 0.00 C ATOM 182 CD ARG A 12 -2.680 0.501 -5.079 1.00 0.00 C ATOM 183 NE ARG A 12 -2.633 -0.617 -6.017 1.00 0.00 N ATOM 184 CZ ARG A 12 -3.166 -0.583 -7.234 1.00 0.00 C ATOM 185 NH1 ARG A 12 -3.785 0.510 -7.660 1.00 0.00 N ATOM 186 NH2 ARG A 12 -3.079 -1.642 -8.027 1.00 0.00 N ATOM 0 H ARG A 12 0.313 -0.949 -1.667 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.778 -0.466 -1.116 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.430 -1.867 -3.739 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.529 -0.826 -2.855 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.952 1.077 -3.144 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.862 0.035 -4.038 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.718 0.725 -4.834 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.266 1.390 -5.554 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.164 -1.473 -5.721 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.853 1.327 -7.053 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.193 0.534 -8.594 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.603 -2.484 -7.703 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -3.488 -1.615 -8.961 1.00 0.00 H new ATOM 200 N VAL A 13 -1.633 -3.344 -0.421 1.00 0.00 N ATOM 201 CA VAL A 13 -2.163 -4.501 0.292 1.00 0.00 C ATOM 202 C VAL A 13 -2.120 -4.284 1.802 1.00 0.00 C ATOM 203 O VAL A 13 -3.005 -4.736 2.530 1.00 0.00 O ATOM 204 CB VAL A 13 -1.381 -5.783 -0.059 1.00 0.00 C ATOM 205 CG1 VAL A 13 0.098 -5.613 0.255 1.00 0.00 C ATOM 206 CG2 VAL A 13 -1.957 -6.983 0.678 1.00 0.00 C ATOM 0 H VAL A 13 -0.619 -3.248 -0.374 1.00 0.00 H new ATOM 0 HA VAL A 13 -3.200 -4.621 -0.023 1.00 0.00 H new ATOM 0 HB VAL A 13 -1.482 -5.963 -1.129 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.632 -6.529 0.000 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.501 -4.784 -0.327 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.223 -5.404 1.318 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.391 -7.877 0.416 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -1.893 -6.815 1.753 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -3.000 -7.118 0.393 1.00 0.00 H new ATOM 216 N ASN A 14 -1.088 -3.587 2.267 1.00 0.00 N ATOM 217 CA ASN A 14 -0.929 -3.311 3.690 1.00 0.00 C ATOM 218 C ASN A 14 -1.299 -1.867 4.011 1.00 0.00 C ATOM 219 O ASN A 14 -0.614 -0.934 3.594 1.00 0.00 O ATOM 220 CB ASN A 14 0.510 -3.592 4.127 1.00 0.00 C ATOM 221 CG ASN A 14 0.919 -5.033 3.894 1.00 0.00 C ATOM 222 OD1 ASN A 14 -0.040 -5.947 3.996 1.00 0.00 O flip ATOM 223 ND2 ASN A 14 2.086 -5.323 3.628 1.00 0.00 N flip ATOM 0 H ASN A 14 -0.349 -3.203 1.678 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.603 -3.968 4.239 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.186 -2.934 3.582 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.617 -3.354 5.185 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.791 -4.589 3.559 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.348 -6.297 3.476 1.00 0.00 H new ATOM 230 N LYS A 15 -2.387 -1.691 4.756 1.00 0.00 N ATOM 231 CA LYS A 15 -2.847 -0.361 5.134 1.00 0.00 C ATOM 232 C LYS A 15 -3.798 -0.432 6.325 1.00 0.00 C ATOM 233 O LYS A 15 -4.850 -1.068 6.254 1.00 0.00 O ATOM 234 CB LYS A 15 -3.542 0.318 3.952 1.00 0.00 C ATOM 235 CG LYS A 15 -4.024 1.728 4.254 1.00 0.00 C ATOM 236 CD LYS A 15 -4.717 2.357 3.055 1.00 0.00 C ATOM 237 CE LYS A 15 -3.750 2.585 1.903 1.00 0.00 C ATOM 238 NZ LYS A 15 -4.420 3.218 0.733 1.00 0.00 N ATOM 0 H LYS A 15 -2.965 -2.453 5.109 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.976 0.228 5.421 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.853 0.352 3.108 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.393 -0.289 3.645 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.711 1.704 5.100 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.176 2.346 4.550 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.531 1.711 2.725 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -5.163 3.307 3.349 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.929 3.219 2.238 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.314 1.633 1.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.728 3.357 -0.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.187 2.602 0.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.814 4.139 1.015 1.00 0.00 H new ATOM 252 N HIS A 16 -3.420 0.224 7.417 1.00 0.00 N ATOM 253 CA HIS A 16 -4.239 0.237 8.624 1.00 0.00 C ATOM 254 C HIS A 16 -4.926 1.588 8.798 1.00 0.00 C ATOM 255 O HIS A 16 -4.313 2.634 8.589 1.00 0.00 O ATOM 256 CB HIS A 16 -3.381 -0.075 9.852 1.00 0.00 C ATOM 257 CG HIS A 16 -4.159 -0.129 11.130 1.00 0.00 C ATOM 258 ND1 HIS A 16 -4.183 0.907 12.041 1.00 0.00 N ATOM 259 CD2 HIS A 16 -4.944 -1.103 11.650 1.00 0.00 C ATOM 260 CE1 HIS A 16 -4.948 0.572 13.066 1.00 0.00 C ATOM 261 NE2 HIS A 16 -5.420 -0.641 12.853 1.00 0.00 N ATOM 0 H HIS A 16 -2.552 0.754 7.491 1.00 0.00 H new ATOM 0 HA HIS A 16 -5.006 -0.531 8.522 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -2.880 -1.031 9.701 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -2.602 0.682 9.942 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -5.156 -2.063 11.203 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -5.152 1.187 13.930 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -6.039 -1.154 13.481 1.00 0.00 H new ATOM 270 N SER A 17 -6.202 1.551 9.178 1.00 0.00 N ATOM 271 CA SER A 17 -6.985 2.768 9.384 1.00 0.00 C ATOM 272 C SER A 17 -6.866 3.709 8.189 1.00 0.00 C ATOM 273 O SER A 17 -6.458 3.299 7.102 1.00 0.00 O ATOM 274 CB SER A 17 -6.543 3.481 10.665 1.00 0.00 C ATOM 275 OG SER A 17 -5.206 3.941 10.563 1.00 0.00 O ATOM 0 H SER A 17 -6.717 0.688 9.350 1.00 0.00 H new ATOM 0 HA SER A 17 -8.031 2.478 9.486 1.00 0.00 H new ATOM 0 HB2 SER A 17 -7.206 4.324 10.862 1.00 0.00 H new ATOM 0 HB3 SER A 17 -6.632 2.801 11.512 1.00 0.00 H new ATOM 0 HG SER A 17 -4.890 3.825 9.643 1.00 0.00 H new ATOM 281 N THR A 18 -7.234 4.973 8.397 1.00 0.00 N ATOM 282 CA THR A 18 -7.173 5.974 7.337 1.00 0.00 C ATOM 283 C THR A 18 -8.080 5.580 6.173 1.00 0.00 C ATOM 284 O THR A 18 -8.016 6.165 5.091 1.00 0.00 O ATOM 285 CB THR A 18 -5.731 6.161 6.823 1.00 0.00 C ATOM 286 OG1 THR A 18 -4.817 6.164 7.926 1.00 0.00 O ATOM 287 CG2 THR A 18 -5.592 7.464 6.049 1.00 0.00 C ATOM 0 H THR A 18 -7.577 5.326 9.290 1.00 0.00 H new ATOM 0 HA THR A 18 -7.516 6.918 7.760 1.00 0.00 H new ATOM 0 HB THR A 18 -5.500 5.332 6.154 1.00 0.00 H new ATOM 0 HG1 THR A 18 -3.903 6.281 7.593 1.00 0.00 H new ATOM 0 HG21 THR A 18 -4.566 7.571 5.698 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.269 7.454 5.194 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.842 8.302 6.700 1.00 0.00 H new ATOM 295 N SER A 19 -8.930 4.587 6.411 1.00 0.00 N ATOM 296 CA SER A 19 -9.854 4.105 5.394 1.00 0.00 C ATOM 297 C SER A 19 -11.170 4.876 5.444 1.00 0.00 C ATOM 298 O SER A 19 -12.195 4.410 4.944 1.00 0.00 O ATOM 299 CB SER A 19 -10.115 2.610 5.589 1.00 0.00 C ATOM 300 OG SER A 19 -8.948 1.851 5.332 1.00 0.00 O ATOM 0 H SER A 19 -8.997 4.099 7.304 1.00 0.00 H new ATOM 0 HA SER A 19 -9.400 4.265 4.416 1.00 0.00 H new ATOM 0 HB2 SER A 19 -10.454 2.427 6.609 1.00 0.00 H new ATOM 0 HB3 SER A 19 -10.916 2.288 4.924 1.00 0.00 H new ATOM 0 HG SER A 19 -9.141 0.899 5.465 1.00 0.00 H new ATOM 306 N ILE A 20 -11.130 6.060 6.045 1.00 0.00 N ATOM 307 CA ILE A 20 -12.315 6.900 6.163 1.00 0.00 C ATOM 308 C ILE A 20 -12.066 8.288 5.582 1.00 0.00 C ATOM 309 O ILE A 20 -10.938 8.782 5.593 1.00 0.00 O ATOM 310 CB ILE A 20 -12.762 7.040 7.631 1.00 0.00 C ATOM 311 CG1 ILE A 20 -11.631 7.628 8.479 1.00 0.00 C ATOM 312 CG2 ILE A 20 -13.202 5.690 8.180 1.00 0.00 C ATOM 313 CD1 ILE A 20 -12.032 7.927 9.908 1.00 0.00 C ATOM 0 H ILE A 20 -10.288 6.460 6.459 1.00 0.00 H new ATOM 0 HA ILE A 20 -13.107 6.410 5.597 1.00 0.00 H new ATOM 0 HB ILE A 20 -13.611 7.722 7.675 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -10.793 6.931 8.485 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -11.278 8.547 8.011 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -13.515 5.804 9.218 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -14.036 5.311 7.589 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -12.371 4.987 8.127 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -11.179 8.341 10.446 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -12.849 8.648 9.913 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -12.357 7.007 10.395 1.00 0.00 H new ATOM 325 N GLY A 21 -13.125 8.912 5.075 1.00 0.00 N ATOM 326 CA GLY A 21 -13.000 10.237 4.495 1.00 0.00 C ATOM 327 C GLY A 21 -13.296 10.251 3.009 1.00 0.00 C ATOM 328 O GLY A 21 -13.990 11.140 2.516 1.00 0.00 O ATOM 0 H GLY A 21 -14.068 8.523 5.056 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -13.681 10.919 5.004 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -11.990 10.610 4.664 1.00 0.00 H new ATOM 332 N LYS A 22 -12.767 9.261 2.295 1.00 0.00 N ATOM 333 CA LYS A 22 -12.973 9.154 0.853 1.00 0.00 C ATOM 334 C LYS A 22 -12.493 10.413 0.138 1.00 0.00 C ATOM 335 O LYS A 22 -11.296 10.471 -0.215 1.00 0.00 O ATOM 336 CB LYS A 22 -14.451 8.906 0.542 1.00 0.00 C ATOM 337 CG LYS A 22 -14.998 7.631 1.163 1.00 0.00 C ATOM 338 CD LYS A 22 -16.470 7.438 0.835 1.00 0.00 C ATOM 339 CE LYS A 22 -17.016 6.163 1.455 1.00 0.00 C ATOM 340 NZ LYS A 22 -16.299 4.954 0.964 1.00 0.00 N ATOM 341 OXT LYS A 22 -13.316 11.330 -0.066 1.00 0.00 O ATOM 0 H LYS A 22 -12.191 8.519 2.693 1.00 0.00 H new ATOM 0 HA LYS A 22 -12.388 8.309 0.491 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -15.036 9.754 0.899 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -14.583 8.860 -0.539 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -14.428 6.775 0.801 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -14.867 7.667 2.244 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -17.040 8.293 1.198 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -16.601 7.403 -0.246 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -16.929 6.221 2.540 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -18.078 6.074 1.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -16.841 4.103 1.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -16.198 5.006 -0.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -15.357 4.907 1.402 1.00 0.00 H new TER 355 LYS A 22