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 7 GLN : amide:sc= -7.92! K(o=-7.5!,f=-4.1) USER MOD Set 1.2: A 8 THR OG1 : rot 119:sc= 0.426 USER MOD Single : A 1 MET CE :methyl -160:sc= -0.11 (180deg=-0.63) USER MOD Single : A 5 THR OG1 : rot -26:sc= 0.472 USER MOD Single : A 14 ASN : amide:sc= -1.24 K(o=-1.2,f=-0.62) USER MOD Single : A 15 LYS NZ :NH3+ -152:sc= -2.92! (180deg=-5.17!) 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 -27:sc= 0.931 USER MOD Single : A 19 SER OG : rot -117:sc= 0.226 USER MOD Single : A 22 LYS NZ :NH3+ -167:sc= -0.0266 (180deg=-0.216) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 6.863 -3.626 -6.706 1.00 0.00 C HETATM 2 O ACE A 0 7.531 -4.551 -6.242 1.00 0.00 O HETATM 3 CH3 ACE A 0 5.550 -3.890 -7.392 1.00 0.00 C HETATM 0 H1 ACE A 0 4.752 -3.366 -6.865 1.00 0.00 H new HETATM 0 H2 ACE A 0 5.599 -3.535 -8.421 1.00 0.00 H new HETATM 0 H3 ACE A 0 5.346 -4.961 -7.387 1.00 0.00 H new ATOM 7 N MET A 1 7.243 -2.353 -6.638 1.00 0.00 N ATOM 8 CA MET A 1 8.494 -1.962 -5.999 1.00 0.00 C ATOM 9 C MET A 1 8.280 -0.777 -5.062 1.00 0.00 C ATOM 10 O MET A 1 7.152 -0.330 -4.859 1.00 0.00 O ATOM 11 CB MET A 1 9.542 -1.608 -7.057 1.00 0.00 C ATOM 12 CG MET A 1 9.874 -2.759 -7.994 1.00 0.00 C ATOM 13 SD MET A 1 11.126 -2.324 -9.216 1.00 0.00 S ATOM 14 CE MET A 1 10.296 -1.007 -10.101 1.00 0.00 C ATOM 0 H MET A 1 6.702 -1.576 -7.018 1.00 0.00 H new ATOM 0 HA MET A 1 8.852 -2.807 -5.411 1.00 0.00 H new ATOM 0 HB2 MET A 1 9.182 -0.764 -7.645 1.00 0.00 H new ATOM 0 HB3 MET A 1 10.454 -1.282 -6.558 1.00 0.00 H new ATOM 0 HG2 MET A 1 10.224 -3.609 -7.408 1.00 0.00 H new ATOM 0 HG3 MET A 1 8.967 -3.077 -8.507 1.00 0.00 H new ATOM 0 HE1 MET A 1 10.761 -0.875 -11.078 1.00 0.00 H new ATOM 0 HE2 MET A 1 9.244 -1.263 -10.232 1.00 0.00 H new ATOM 0 HE3 MET A 1 10.376 -0.080 -9.533 1.00 0.00 H new ATOM 24 N ASP A 2 9.372 -0.273 -4.495 1.00 0.00 N ATOM 25 CA ASP A 2 9.308 0.860 -3.578 1.00 0.00 C ATOM 26 C ASP A 2 10.689 1.449 -3.365 1.00 0.00 C ATOM 27 O ASP A 2 11.020 2.511 -3.894 1.00 0.00 O ATOM 28 CB ASP A 2 8.706 0.433 -2.239 1.00 0.00 C ATOM 29 CG ASP A 2 8.517 1.601 -1.291 1.00 0.00 C ATOM 30 OD1 ASP A 2 7.377 2.097 -1.180 1.00 0.00 O ATOM 31 OD2 ASP A 2 9.511 2.020 -0.661 1.00 0.00 O ATOM 0 H ASP A 2 10.313 -0.632 -4.655 1.00 0.00 H new ATOM 0 HA ASP A 2 8.667 1.622 -4.021 1.00 0.00 H new ATOM 0 HB2 ASP A 2 7.744 -0.049 -2.414 1.00 0.00 H new ATOM 0 HB3 ASP A 2 9.354 -0.309 -1.772 1.00 0.00 H new ATOM 36 N TRP A 3 11.483 0.747 -2.578 1.00 0.00 N ATOM 37 CA TRP A 3 12.850 1.165 -2.288 1.00 0.00 C ATOM 38 C TRP A 3 13.602 1.428 -3.578 1.00 0.00 C ATOM 39 O TRP A 3 13.159 1.025 -4.655 1.00 0.00 O ATOM 40 CB TRP A 3 13.587 0.079 -1.504 1.00 0.00 C ATOM 41 CG TRP A 3 15.031 0.401 -1.219 1.00 0.00 C ATOM 42 CD1 TRP A 3 16.144 -0.291 -1.613 1.00 0.00 C ATOM 43 CD2 TRP A 3 15.504 1.514 -0.481 1.00 0.00 C ATOM 44 NE1 TRP A 3 17.277 0.333 -1.146 1.00 0.00 N ATOM 45 CE2 TRP A 3 16.905 1.450 -0.447 1.00 0.00 C ATOM 46 CE3 TRP A 3 14.859 2.552 0.152 1.00 0.00 C ATOM 47 CZ2 TRP A 3 17.675 2.407 0.211 1.00 0.00 C ATOM 48 CZ3 TRP A 3 15.611 3.509 0.808 1.00 0.00 C ATOM 49 CH2 TRP A 3 17.010 3.431 0.833 1.00 0.00 C ATOM 0 H TRP A 3 11.206 -0.123 -2.123 1.00 0.00 H new ATOM 0 HA TRP A 3 12.805 2.077 -1.693 1.00 0.00 H new ATOM 0 HB2 TRP A 3 13.069 -0.087 -0.559 1.00 0.00 H new ATOM 0 HB3 TRP A 3 13.537 -0.855 -2.063 1.00 0.00 H new ATOM 0 HD1 TRP A 3 16.134 -1.195 -2.204 1.00 0.00 H new ATOM 0 HE1 TRP A 3 18.235 0.016 -1.295 1.00 0.00 H new ATOM 0 HE3 TRP A 3 13.781 2.618 0.137 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 18.753 2.344 0.230 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 15.114 4.327 1.308 1.00 0.00 H new ATOM 0 HH2 TRP A 3 17.574 4.192 1.352 1.00 0.00 H new ATOM 60 N GLY A 4 14.731 2.110 -3.468 1.00 0.00 N ATOM 61 CA GLY A 4 15.538 2.370 -4.632 1.00 0.00 C ATOM 62 C GLY A 4 15.707 1.108 -5.459 1.00 0.00 C ATOM 63 O GLY A 4 15.791 1.159 -6.685 1.00 0.00 O ATOM 0 H GLY A 4 15.099 2.486 -2.594 1.00 0.00 H new ATOM 0 HA2 GLY A 4 15.073 3.148 -5.237 1.00 0.00 H new ATOM 0 HA3 GLY A 4 16.515 2.745 -4.327 1.00 0.00 H new ATOM 67 N THR A 5 15.728 -0.030 -4.759 1.00 0.00 N ATOM 68 CA THR A 5 15.862 -1.349 -5.374 1.00 0.00 C ATOM 69 C THR A 5 15.663 -2.444 -4.320 1.00 0.00 C ATOM 70 O THR A 5 16.617 -3.110 -3.915 1.00 0.00 O ATOM 71 CB THR A 5 17.240 -1.546 -6.045 1.00 0.00 C ATOM 72 OG1 THR A 5 17.498 -0.496 -6.983 1.00 0.00 O ATOM 73 CG2 THR A 5 17.306 -2.887 -6.762 1.00 0.00 C ATOM 0 H THR A 5 15.652 -0.059 -3.742 1.00 0.00 H new ATOM 0 HA THR A 5 15.095 -1.418 -6.145 1.00 0.00 H new ATOM 0 HB THR A 5 17.997 -1.523 -5.261 1.00 0.00 H new ATOM 0 HG1 THR A 5 16.648 -0.129 -7.305 1.00 0.00 H new ATOM 0 HG21 THR A 5 18.285 -3.003 -7.227 1.00 0.00 H new ATOM 0 HG22 THR A 5 17.147 -3.692 -6.044 1.00 0.00 H new ATOM 0 HG23 THR A 5 16.533 -2.928 -7.529 1.00 0.00 H new ATOM 81 N LEU A 6 14.421 -2.612 -3.865 1.00 0.00 N ATOM 82 CA LEU A 6 14.102 -3.615 -2.851 1.00 0.00 C ATOM 83 C LEU A 6 12.725 -4.220 -3.108 1.00 0.00 C ATOM 84 O LEU A 6 12.283 -4.300 -4.255 1.00 0.00 O ATOM 85 CB LEU A 6 14.142 -2.970 -1.470 1.00 0.00 C ATOM 86 CG LEU A 6 14.692 -3.835 -0.340 1.00 0.00 C ATOM 87 CD1 LEU A 6 16.141 -3.464 -0.066 1.00 0.00 C ATOM 88 CD2 LEU A 6 13.862 -3.656 0.916 1.00 0.00 C ATOM 0 H LEU A 6 13.620 -2.066 -4.183 1.00 0.00 H new ATOM 0 HA LEU A 6 14.841 -4.415 -2.900 1.00 0.00 H new ATOM 0 HB2 LEU A 6 14.744 -2.064 -1.532 1.00 0.00 H new ATOM 0 HB3 LEU A 6 13.130 -2.663 -1.205 1.00 0.00 H new ATOM 0 HG LEU A 6 14.641 -4.881 -0.642 1.00 0.00 H new ATOM 0 HD11 LEU A 6 16.529 -4.085 0.742 1.00 0.00 H new ATOM 0 HD12 LEU A 6 16.735 -3.627 -0.966 1.00 0.00 H new ATOM 0 HD13 LEU A 6 16.200 -2.415 0.223 1.00 0.00 H new ATOM 0 HD21 LEU A 6 14.268 -4.280 1.712 1.00 0.00 H new ATOM 0 HD22 LEU A 6 13.889 -2.611 1.224 1.00 0.00 H new ATOM 0 HD23 LEU A 6 12.831 -3.948 0.716 1.00 0.00 H new ATOM 100 N GLN A 7 12.046 -4.645 -2.042 1.00 0.00 N ATOM 101 CA GLN A 7 10.722 -5.243 -2.183 1.00 0.00 C ATOM 102 C GLN A 7 10.029 -5.439 -0.837 1.00 0.00 C ATOM 103 O GLN A 7 10.640 -5.285 0.218 1.00 0.00 O ATOM 104 CB GLN A 7 10.836 -6.585 -2.907 1.00 0.00 C ATOM 105 CG GLN A 7 12.067 -7.382 -2.497 1.00 0.00 C ATOM 106 CD GLN A 7 12.158 -7.596 -0.996 1.00 0.00 C ATOM 107 OE1 GLN A 7 11.723 -8.625 -0.477 1.00 0.00 O ATOM 108 NE2 GLN A 7 12.710 -6.613 -0.287 1.00 0.00 N ATOM 0 H GLN A 7 12.388 -4.587 -1.083 1.00 0.00 H new ATOM 0 HA GLN A 7 10.112 -4.554 -2.767 1.00 0.00 H new ATOM 0 HB2 GLN A 7 9.943 -7.177 -2.705 1.00 0.00 H new ATOM 0 HB3 GLN A 7 10.866 -6.410 -3.982 1.00 0.00 H new ATOM 0 HG2 GLN A 7 12.050 -8.350 -2.997 1.00 0.00 H new ATOM 0 HG3 GLN A 7 12.961 -6.862 -2.840 1.00 0.00 H new ATOM 0 HE21 GLN A 7 13.058 -5.778 -0.758 1.00 0.00 H new ATOM 0 HE22 GLN A 7 12.785 -6.696 0.727 1.00 0.00 H new ATOM 117 N THR A 8 8.745 -5.802 -0.890 1.00 0.00 N ATOM 118 CA THR A 8 7.952 -6.006 0.319 1.00 0.00 C ATOM 119 C THR A 8 7.859 -4.702 1.088 1.00 0.00 C ATOM 120 O THR A 8 7.404 -4.655 2.232 1.00 0.00 O ATOM 121 CB THR A 8 8.565 -7.089 1.224 1.00 0.00 C ATOM 122 OG1 THR A 8 9.293 -8.020 0.422 1.00 0.00 O ATOM 123 CG2 THR A 8 7.484 -7.819 2.007 1.00 0.00 C ATOM 0 H THR A 8 8.235 -5.960 -1.759 1.00 0.00 H new ATOM 0 HA THR A 8 6.959 -6.340 0.018 1.00 0.00 H new ATOM 0 HB THR A 8 9.237 -6.609 1.936 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.236 -8.015 0.690 1.00 0.00 H new ATOM 0 HG21 THR A 8 7.943 -8.579 2.639 1.00 0.00 H new ATOM 0 HG22 THR A 8 6.943 -7.107 2.630 1.00 0.00 H new ATOM 0 HG23 THR A 8 6.790 -8.294 1.313 1.00 0.00 H new ATOM 131 N ILE A 9 8.300 -3.646 0.426 1.00 0.00 N ATOM 132 CA ILE A 9 8.305 -2.308 0.993 1.00 0.00 C ATOM 133 C ILE A 9 7.092 -1.514 0.520 1.00 0.00 C ATOM 134 O ILE A 9 6.998 -0.303 0.724 1.00 0.00 O ATOM 135 CB ILE A 9 9.603 -1.573 0.602 1.00 0.00 C ATOM 136 CG1 ILE A 9 10.817 -2.460 0.862 1.00 0.00 C ATOM 137 CG2 ILE A 9 9.751 -0.274 1.362 1.00 0.00 C ATOM 138 CD1 ILE A 9 10.888 -2.998 2.279 1.00 0.00 C ATOM 0 H ILE A 9 8.667 -3.693 -0.525 1.00 0.00 H new ATOM 0 HA ILE A 9 8.256 -2.395 2.078 1.00 0.00 H new ATOM 0 HB ILE A 9 9.544 -1.344 -0.462 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.799 -3.298 0.165 1.00 0.00 H new ATOM 0 HG13 ILE A 9 11.723 -1.891 0.653 1.00 0.00 H new ATOM 0 HG21 ILE A 9 10.676 0.219 1.063 1.00 0.00 H new ATOM 0 HG22 ILE A 9 8.905 0.376 1.139 1.00 0.00 H new ATOM 0 HG23 ILE A 9 9.779 -0.480 2.432 1.00 0.00 H new ATOM 0 HD11 ILE A 9 11.777 -3.619 2.388 1.00 0.00 H new ATOM 0 HD12 ILE A 9 10.938 -2.166 2.982 1.00 0.00 H new ATOM 0 HD13 ILE A 9 10.000 -3.595 2.486 1.00 0.00 H new ATOM 150 N LEU A 10 6.156 -2.215 -0.103 1.00 0.00 N ATOM 151 CA LEU A 10 4.941 -1.600 -0.607 1.00 0.00 C ATOM 152 C LEU A 10 4.080 -1.102 0.534 1.00 0.00 C ATOM 153 O LEU A 10 3.285 -1.855 1.098 1.00 0.00 O ATOM 154 CB LEU A 10 4.148 -2.603 -1.434 1.00 0.00 C ATOM 155 CG LEU A 10 4.492 -2.639 -2.924 1.00 0.00 C ATOM 156 CD1 LEU A 10 4.243 -1.276 -3.550 1.00 0.00 C ATOM 157 CD2 LEU A 10 5.935 -3.072 -3.133 1.00 0.00 C ATOM 0 H LEU A 10 6.218 -3.219 -0.272 1.00 0.00 H new ATOM 0 HA LEU A 10 5.225 -0.754 -1.233 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.306 -3.598 -1.017 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.087 -2.378 -1.328 1.00 0.00 H new ATOM 0 HG LEU A 10 3.848 -3.370 -3.413 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.491 -1.312 -4.611 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.193 -1.008 -3.432 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.866 -0.530 -3.057 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.158 -3.091 -4.200 1.00 0.00 H new ATOM 0 HD22 LEU A 10 6.602 -2.368 -2.635 1.00 0.00 H new ATOM 0 HD23 LEU A 10 6.080 -4.068 -2.714 1.00 0.00 H new ATOM 169 N GLY A 11 4.239 0.163 0.879 1.00 0.00 N ATOM 170 CA GLY A 11 3.448 0.714 1.947 1.00 0.00 C ATOM 171 C GLY A 11 2.137 1.272 1.438 1.00 0.00 C ATOM 172 O GLY A 11 1.461 2.035 2.128 1.00 0.00 O ATOM 0 H GLY A 11 4.895 0.810 0.442 1.00 0.00 H new ATOM 0 HA2 GLY A 11 3.251 -0.058 2.691 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.010 1.503 2.447 1.00 0.00 H new ATOM 176 N ARG A 12 1.783 0.883 0.217 1.00 0.00 N ATOM 177 CA ARG A 12 0.548 1.337 -0.409 1.00 0.00 C ATOM 178 C ARG A 12 -0.488 0.221 -0.432 1.00 0.00 C ATOM 179 O ARG A 12 -1.514 0.322 -1.106 1.00 0.00 O ATOM 180 CB ARG A 12 0.820 1.830 -1.831 1.00 0.00 C ATOM 181 CG ARG A 12 1.809 2.983 -1.896 1.00 0.00 C ATOM 182 CD ARG A 12 1.991 3.481 -3.322 1.00 0.00 C ATOM 183 NE ARG A 12 2.463 2.426 -4.214 1.00 0.00 N ATOM 184 CZ ARG A 12 2.509 2.545 -5.538 1.00 0.00 C ATOM 185 NH1 ARG A 12 2.111 3.670 -6.120 1.00 0.00 N ATOM 186 NH2 ARG A 12 2.951 1.541 -6.281 1.00 0.00 N ATOM 0 H ARG A 12 2.338 0.251 -0.360 1.00 0.00 H new ATOM 0 HA ARG A 12 0.153 2.164 0.181 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.201 1.001 -2.427 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.121 2.143 -2.284 1.00 0.00 H new ATOM 0 HG2 ARG A 12 1.459 3.800 -1.266 1.00 0.00 H new ATOM 0 HG3 ARG A 12 2.771 2.662 -1.496 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.044 3.872 -3.693 1.00 0.00 H new ATOM 0 HD3 ARG A 12 2.702 4.307 -3.329 1.00 0.00 H new ATOM 0 HE ARG A 12 2.775 1.548 -3.799 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.769 4.445 -5.552 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.147 3.759 -7.135 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.257 0.675 -5.838 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.985 1.634 -7.296 1.00 0.00 H new ATOM 200 N VAL A 13 -0.210 -0.843 0.311 1.00 0.00 N ATOM 201 CA VAL A 13 -1.113 -1.986 0.384 1.00 0.00 C ATOM 202 C VAL A 13 -1.426 -2.342 1.834 1.00 0.00 C ATOM 203 O VAL A 13 -0.549 -2.297 2.696 1.00 0.00 O ATOM 204 CB VAL A 13 -0.514 -3.220 -0.320 1.00 0.00 C ATOM 205 CG1 VAL A 13 -1.529 -4.352 -0.369 1.00 0.00 C ATOM 206 CG2 VAL A 13 -0.036 -2.861 -1.718 1.00 0.00 C ATOM 0 H VAL A 13 0.636 -0.939 0.873 1.00 0.00 H new ATOM 0 HA VAL A 13 -2.033 -1.699 -0.125 1.00 0.00 H new ATOM 0 HB VAL A 13 0.347 -3.560 0.255 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.088 -5.214 -0.869 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.815 -4.628 0.646 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.412 -4.026 -0.919 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.383 -3.746 -2.198 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.876 -2.493 -2.307 1.00 0.00 H new ATOM 0 HG23 VAL A 13 0.728 -2.087 -1.653 1.00 0.00 H new ATOM 216 N ASN A 14 -2.681 -2.696 2.094 1.00 0.00 N ATOM 217 CA ASN A 14 -3.108 -3.058 3.441 1.00 0.00 C ATOM 218 C ASN A 14 -4.371 -3.916 3.398 1.00 0.00 C ATOM 219 O ASN A 14 -4.958 -4.228 4.434 1.00 0.00 O ATOM 220 CB ASN A 14 -3.354 -1.796 4.272 1.00 0.00 C ATOM 221 CG ASN A 14 -3.602 -2.098 5.737 1.00 0.00 C ATOM 222 OD1 ASN A 14 -2.665 -2.217 6.525 1.00 0.00 O ATOM 223 ND2 ASN A 14 -4.871 -2.216 6.111 1.00 0.00 N ATOM 0 H ASN A 14 -3.419 -2.740 1.391 1.00 0.00 H new ATOM 0 HA ASN A 14 -2.314 -3.641 3.908 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.493 -1.134 4.183 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -4.212 -1.260 3.866 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -5.099 -2.413 7.085 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -5.617 -2.110 5.424 1.00 0.00 H new ATOM 230 N LYS A 15 -4.780 -4.301 2.193 1.00 0.00 N ATOM 231 CA LYS A 15 -5.974 -5.121 2.016 1.00 0.00 C ATOM 232 C LYS A 15 -5.745 -6.540 2.527 1.00 0.00 C ATOM 233 O LYS A 15 -6.657 -7.367 2.515 1.00 0.00 O ATOM 234 CB LYS A 15 -6.388 -5.158 0.543 1.00 0.00 C ATOM 235 CG LYS A 15 -6.898 -3.823 0.015 1.00 0.00 C ATOM 236 CD LYS A 15 -5.759 -2.871 -0.322 1.00 0.00 C ATOM 237 CE LYS A 15 -5.210 -3.120 -1.718 1.00 0.00 C ATOM 238 NZ LYS A 15 -4.656 -4.494 -1.867 1.00 0.00 N ATOM 0 H LYS A 15 -4.303 -4.059 1.325 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.777 -4.669 2.598 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.534 -5.473 -0.057 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.165 -5.911 0.412 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -7.504 -3.993 -0.875 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -7.547 -3.363 0.760 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.111 -1.842 -0.248 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.959 -2.988 0.409 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.002 -2.968 -2.451 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.430 -2.390 -1.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.908 -4.490 -2.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.259 -4.809 -0.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -5.414 -5.144 -2.157 1.00 0.00 H new ATOM 252 N HIS A 16 -4.523 -6.818 2.975 1.00 0.00 N ATOM 253 CA HIS A 16 -4.181 -8.138 3.493 1.00 0.00 C ATOM 254 C HIS A 16 -5.016 -8.471 4.726 1.00 0.00 C ATOM 255 O HIS A 16 -5.754 -9.457 4.739 1.00 0.00 O ATOM 256 CB HIS A 16 -2.693 -8.206 3.839 1.00 0.00 C ATOM 257 CG HIS A 16 -1.792 -8.036 2.656 1.00 0.00 C ATOM 258 ND1 HIS A 16 -0.945 -6.959 2.502 1.00 0.00 N ATOM 259 CD2 HIS A 16 -1.602 -8.820 1.567 1.00 0.00 C ATOM 260 CE1 HIS A 16 -0.275 -7.086 1.370 1.00 0.00 C ATOM 261 NE2 HIS A 16 -0.655 -8.206 0.786 1.00 0.00 N ATOM 0 H HIS A 16 -3.755 -6.147 2.989 1.00 0.00 H new ATOM 0 HA HIS A 16 -4.400 -8.872 2.717 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -2.464 -7.433 4.573 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -2.482 -9.166 4.310 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -2.102 -9.753 1.354 1.00 0.00 H new ATOM 0 HE1 HIS A 16 0.459 -6.391 0.988 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -0.302 -8.559 -0.103 1.00 0.00 H new ATOM 270 N SER A 17 -4.889 -7.643 5.760 1.00 0.00 N ATOM 271 CA SER A 17 -5.629 -7.842 7.002 1.00 0.00 C ATOM 272 C SER A 17 -5.309 -9.200 7.619 1.00 0.00 C ATOM 273 O SER A 17 -6.059 -9.705 8.455 1.00 0.00 O ATOM 274 CB SER A 17 -7.133 -7.723 6.751 1.00 0.00 C ATOM 275 OG SER A 17 -7.467 -6.440 6.249 1.00 0.00 O ATOM 0 H SER A 17 -4.279 -6.826 5.761 1.00 0.00 H new ATOM 0 HA SER A 17 -5.323 -7.066 7.703 1.00 0.00 H new ATOM 0 HB2 SER A 17 -7.448 -8.488 6.041 1.00 0.00 H new ATOM 0 HB3 SER A 17 -7.675 -7.906 7.679 1.00 0.00 H new ATOM 0 HG SER A 17 -8.434 -6.390 6.095 1.00 0.00 H new ATOM 281 N THR A 18 -4.187 -9.783 7.206 1.00 0.00 N ATOM 282 CA THR A 18 -3.764 -11.077 7.726 1.00 0.00 C ATOM 283 C THR A 18 -3.211 -10.934 9.140 1.00 0.00 C ATOM 284 O THR A 18 -2.688 -11.889 9.716 1.00 0.00 O ATOM 285 CB THR A 18 -2.694 -11.723 6.824 1.00 0.00 C ATOM 286 OG1 THR A 18 -2.343 -13.019 7.326 1.00 0.00 O ATOM 287 CG2 THR A 18 -1.449 -10.850 6.747 1.00 0.00 C ATOM 0 H THR A 18 -3.556 -9.379 6.514 1.00 0.00 H new ATOM 0 HA THR A 18 -4.643 -11.722 7.743 1.00 0.00 H new ATOM 0 HB THR A 18 -3.111 -11.823 5.822 1.00 0.00 H new ATOM 0 HG1 THR A 18 -2.497 -13.048 8.293 1.00 0.00 H new ATOM 0 HG21 THR A 18 -0.709 -11.327 6.105 1.00 0.00 H new ATOM 0 HG22 THR A 18 -1.713 -9.876 6.335 1.00 0.00 H new ATOM 0 HG23 THR A 18 -1.033 -10.721 7.746 1.00 0.00 H new ATOM 295 N SER A 19 -3.334 -9.730 9.689 1.00 0.00 N ATOM 296 CA SER A 19 -2.853 -9.439 11.034 1.00 0.00 C ATOM 297 C SER A 19 -3.428 -10.423 12.048 1.00 0.00 C ATOM 298 O SER A 19 -4.643 -10.503 12.229 1.00 0.00 O ATOM 299 CB SER A 19 -3.230 -8.009 11.425 1.00 0.00 C ATOM 300 OG SER A 19 -2.560 -7.608 12.608 1.00 0.00 O ATOM 0 H SER A 19 -3.766 -8.935 9.219 1.00 0.00 H new ATOM 0 HA SER A 19 -1.768 -9.542 11.037 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.977 -7.328 10.612 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.308 -7.942 11.574 1.00 0.00 H new ATOM 0 HG SER A 19 -3.218 -7.431 13.312 1.00 0.00 H new ATOM 306 N ILE A 20 -2.547 -11.170 12.706 1.00 0.00 N ATOM 307 CA ILE A 20 -2.966 -12.149 13.702 1.00 0.00 C ATOM 308 C ILE A 20 -2.652 -11.662 15.114 1.00 0.00 C ATOM 309 O ILE A 20 -1.594 -11.082 15.360 1.00 0.00 O ATOM 310 CB ILE A 20 -2.286 -13.513 13.470 1.00 0.00 C ATOM 311 CG1 ILE A 20 -2.752 -14.529 14.517 1.00 0.00 C ATOM 312 CG2 ILE A 20 -0.771 -13.362 13.504 1.00 0.00 C ATOM 313 CD1 ILE A 20 -2.236 -15.932 14.278 1.00 0.00 C ATOM 0 H ILE A 20 -1.538 -11.116 12.567 1.00 0.00 H new ATOM 0 HA ILE A 20 -4.044 -12.271 13.596 1.00 0.00 H new ATOM 0 HB ILE A 20 -2.573 -13.882 12.485 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.428 -14.196 15.503 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -3.842 -14.550 14.530 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.305 -14.333 13.339 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.457 -12.671 12.722 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.466 -12.974 14.476 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.608 -16.595 15.060 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.582 -16.286 13.307 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.146 -15.927 14.295 1.00 0.00 H new ATOM 325 N GLY A 21 -3.578 -11.900 16.037 1.00 0.00 N ATOM 326 CA GLY A 21 -3.381 -11.480 17.412 1.00 0.00 C ATOM 327 C GLY A 21 -3.912 -10.085 17.675 1.00 0.00 C ATOM 328 O GLY A 21 -4.321 -9.769 18.792 1.00 0.00 O ATOM 0 H GLY A 21 -4.462 -12.376 15.857 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.877 -12.186 18.079 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.318 -11.511 17.649 1.00 0.00 H new ATOM 332 N LYS A 22 -3.905 -9.248 16.642 1.00 0.00 N ATOM 333 CA LYS A 22 -4.389 -7.876 16.764 1.00 0.00 C ATOM 334 C LYS A 22 -5.371 -7.544 15.645 1.00 0.00 C ATOM 335 O LYS A 22 -6.587 -7.737 15.849 1.00 0.00 O ATOM 336 CB LYS A 22 -3.216 -6.895 16.740 1.00 0.00 C ATOM 337 CG LYS A 22 -2.215 -7.113 17.864 1.00 0.00 C ATOM 338 CD LYS A 22 -1.060 -6.128 17.781 1.00 0.00 C ATOM 339 CE LYS A 22 -0.057 -6.349 18.901 1.00 0.00 C ATOM 340 NZ LYS A 22 -0.674 -6.168 20.244 1.00 0.00 N ATOM 341 OXT LYS A 22 -4.914 -7.094 14.572 1.00 0.00 O ATOM 0 H LYS A 22 -3.570 -9.495 15.711 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.909 -7.784 17.717 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.700 -6.982 15.784 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -3.603 -5.878 16.802 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.717 -7.006 18.826 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -1.830 -8.132 17.817 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -0.560 -6.232 16.818 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -1.445 -5.109 17.832 1.00 0.00 H new ATOM 0 HE2 LYS A 22 0.357 -7.354 18.824 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.774 -5.653 18.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 0.074 -6.108 20.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -1.235 -5.292 20.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -1.293 -6.977 20.454 1.00 0.00 H new TER 355 LYS A 22