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 Single : A 1 MET CE :methyl 175:sc= -0.406 (180deg=-0.451) USER MOD Single : A 5 THR OG1 : rot -42:sc= 1.1 USER MOD Single : A 7 GLN : amide:sc= -4.11! K(o=-4.1!,f=-0.35) USER MOD Single : A 8 THR OG1 : rot -69:sc= 0.907 USER MOD Single : A 14 ASN : amide:sc= -2.75! K(o=-2.8!,f=-0.21) USER MOD Single : A 15 LYS NZ :NH3+ 166:sc= -0.0219 (180deg=-0.259) USER MOD Single : A 16 HIS : no HD1:sc=-0.00143 X(o=-0.0014,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 167:sc= -0.0331 (180deg=-0.246) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 8.632 -4.026 -9.048 1.00 0.00 C HETATM 2 O ACE A 0 9.613 -4.385 -8.396 1.00 0.00 O HETATM 3 CH3 ACE A 0 7.723 -5.035 -9.693 1.00 0.00 C HETATM 0 H1 ACE A 0 6.714 -4.921 -9.297 1.00 0.00 H new HETATM 0 H2 ACE A 0 7.710 -4.876 -10.771 1.00 0.00 H new HETATM 0 H3 ACE A 0 8.085 -6.040 -9.479 1.00 0.00 H new ATOM 7 N MET A 1 8.309 -2.749 -9.225 1.00 0.00 N ATOM 8 CA MET A 1 9.108 -1.671 -8.653 1.00 0.00 C ATOM 9 C MET A 1 8.542 -1.231 -7.307 1.00 0.00 C ATOM 10 O MET A 1 7.393 -0.800 -7.216 1.00 0.00 O ATOM 11 CB MET A 1 9.158 -0.480 -9.612 1.00 0.00 C ATOM 12 CG MET A 1 10.020 0.669 -9.115 1.00 0.00 C ATOM 13 SD MET A 1 11.738 0.188 -8.859 1.00 0.00 S ATOM 14 CE MET A 1 12.443 1.737 -8.301 1.00 0.00 C ATOM 0 H MET A 1 7.499 -2.435 -9.760 1.00 0.00 H new ATOM 0 HA MET A 1 10.120 -2.045 -8.497 1.00 0.00 H new ATOM 0 HB2 MET A 1 9.538 -0.817 -10.576 1.00 0.00 H new ATOM 0 HB3 MET A 1 8.144 -0.116 -9.779 1.00 0.00 H new ATOM 0 HG2 MET A 1 9.979 1.487 -9.835 1.00 0.00 H new ATOM 0 HG3 MET A 1 9.609 1.048 -8.179 1.00 0.00 H new ATOM 0 HE1 MET A 1 13.484 1.581 -8.016 1.00 0.00 H new ATOM 0 HE2 MET A 1 12.393 2.470 -9.106 1.00 0.00 H new ATOM 0 HE3 MET A 1 11.882 2.103 -7.441 1.00 0.00 H new ATOM 24 N ASP A 2 9.358 -1.342 -6.263 1.00 0.00 N ATOM 25 CA ASP A 2 8.941 -0.957 -4.919 1.00 0.00 C ATOM 26 C ASP A 2 10.119 -0.384 -4.137 1.00 0.00 C ATOM 27 O ASP A 2 11.268 -0.735 -4.403 1.00 0.00 O ATOM 28 CB ASP A 2 8.352 -2.158 -4.180 1.00 0.00 C ATOM 29 CG ASP A 2 7.155 -2.750 -4.898 1.00 0.00 C ATOM 30 OD1 ASP A 2 6.020 -2.305 -4.628 1.00 0.00 O ATOM 31 OD2 ASP A 2 7.353 -3.659 -5.733 1.00 0.00 O ATOM 0 H ASP A 2 10.313 -1.696 -6.322 1.00 0.00 H new ATOM 0 HA ASP A 2 8.174 -0.188 -5.004 1.00 0.00 H new ATOM 0 HB2 ASP A 2 9.120 -2.924 -4.067 1.00 0.00 H new ATOM 0 HB3 ASP A 2 8.056 -1.854 -3.176 1.00 0.00 H new ATOM 36 N TRP A 3 9.823 0.491 -3.174 1.00 0.00 N ATOM 37 CA TRP A 3 10.855 1.130 -2.355 1.00 0.00 C ATOM 38 C TRP A 3 11.728 2.049 -3.192 1.00 0.00 C ATOM 39 O TRP A 3 11.618 3.274 -3.141 1.00 0.00 O ATOM 40 CB TRP A 3 11.762 0.091 -1.679 1.00 0.00 C ATOM 41 CG TRP A 3 13.075 0.667 -1.214 1.00 0.00 C ATOM 42 CD1 TRP A 3 14.328 0.277 -1.576 1.00 0.00 C ATOM 43 CD2 TRP A 3 13.246 1.758 -0.320 1.00 0.00 C ATOM 44 NE1 TRP A 3 15.270 1.048 -0.937 1.00 0.00 N ATOM 45 CE2 TRP A 3 14.625 1.972 -0.161 1.00 0.00 C ATOM 46 CE3 TRP A 3 12.355 2.562 0.360 1.00 0.00 C ATOM 47 CZ2 TRP A 3 15.129 2.974 0.665 1.00 0.00 C ATOM 48 CZ3 TRP A 3 12.845 3.561 1.181 1.00 0.00 C ATOM 49 CH2 TRP A 3 14.224 3.759 1.328 1.00 0.00 C ATOM 0 H TRP A 3 8.871 0.775 -2.941 1.00 0.00 H new ATOM 0 HA TRP A 3 10.331 1.707 -1.593 1.00 0.00 H new ATOM 0 HB2 TRP A 3 11.238 -0.340 -0.826 1.00 0.00 H new ATOM 0 HB3 TRP A 3 11.956 -0.723 -2.378 1.00 0.00 H new ATOM 0 HD1 TRP A 3 14.550 -0.523 -2.266 1.00 0.00 H new ATOM 0 HE1 TRP A 3 16.281 0.948 -1.027 1.00 0.00 H new ATOM 0 HE3 TRP A 3 11.291 2.413 0.253 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 16.192 3.126 0.778 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 12.155 4.197 1.716 1.00 0.00 H new ATOM 0 HH2 TRP A 3 14.580 4.546 1.977 1.00 0.00 H new ATOM 60 N GLY A 4 12.593 1.417 -3.959 1.00 0.00 N ATOM 61 CA GLY A 4 13.534 2.114 -4.793 1.00 0.00 C ATOM 62 C GLY A 4 14.547 1.133 -5.348 1.00 0.00 C ATOM 63 O GLY A 4 15.203 1.387 -6.359 1.00 0.00 O ATOM 0 H GLY A 4 12.658 0.401 -4.017 1.00 0.00 H new ATOM 0 HA2 GLY A 4 13.012 2.613 -5.609 1.00 0.00 H new ATOM 0 HA3 GLY A 4 14.041 2.889 -4.218 1.00 0.00 H new ATOM 67 N THR A 5 14.655 0.000 -4.655 1.00 0.00 N ATOM 68 CA THR A 5 15.551 -1.087 -5.025 1.00 0.00 C ATOM 69 C THR A 5 15.340 -2.271 -4.079 1.00 0.00 C ATOM 70 O THR A 5 16.238 -3.086 -3.868 1.00 0.00 O ATOM 71 CB THR A 5 17.028 -0.646 -4.977 1.00 0.00 C ATOM 72 OG1 THR A 5 17.878 -1.729 -5.373 1.00 0.00 O ATOM 73 CG2 THR A 5 17.410 -0.180 -3.579 1.00 0.00 C ATOM 0 H THR A 5 14.114 -0.188 -3.811 1.00 0.00 H new ATOM 0 HA THR A 5 15.319 -1.380 -6.049 1.00 0.00 H new ATOM 0 HB THR A 5 17.156 0.187 -5.668 1.00 0.00 H new ATOM 0 HG1 THR A 5 17.554 -2.563 -4.973 1.00 0.00 H new ATOM 0 HG21 THR A 5 18.456 0.126 -3.571 1.00 0.00 H new ATOM 0 HG22 THR A 5 16.783 0.664 -3.293 1.00 0.00 H new ATOM 0 HG23 THR A 5 17.265 -0.996 -2.871 1.00 0.00 H new ATOM 81 N LEU A 6 14.129 -2.356 -3.522 1.00 0.00 N ATOM 82 CA LEU A 6 13.769 -3.416 -2.580 1.00 0.00 C ATOM 83 C LEU A 6 12.616 -4.249 -3.118 1.00 0.00 C ATOM 84 O LEU A 6 12.289 -4.190 -4.304 1.00 0.00 O ATOM 85 CB LEU A 6 13.349 -2.800 -1.245 1.00 0.00 C ATOM 86 CG LEU A 6 13.602 -3.654 -0.004 1.00 0.00 C ATOM 87 CD1 LEU A 6 14.683 -3.019 0.856 1.00 0.00 C ATOM 88 CD2 LEU A 6 12.320 -3.818 0.794 1.00 0.00 C ATOM 0 H LEU A 6 13.375 -1.695 -3.711 1.00 0.00 H new ATOM 0 HA LEU A 6 14.640 -4.057 -2.442 1.00 0.00 H new ATOM 0 HB2 LEU A 6 13.875 -1.853 -1.123 1.00 0.00 H new ATOM 0 HB3 LEU A 6 12.285 -2.570 -1.293 1.00 0.00 H new ATOM 0 HG LEU A 6 13.941 -4.640 -0.320 1.00 0.00 H new ATOM 0 HD11 LEU A 6 14.855 -3.636 1.738 1.00 0.00 H new ATOM 0 HD12 LEU A 6 15.606 -2.941 0.282 1.00 0.00 H new ATOM 0 HD13 LEU A 6 14.364 -2.024 1.166 1.00 0.00 H new ATOM 0 HD21 LEU A 6 12.516 -4.429 1.675 1.00 0.00 H new ATOM 0 HD22 LEU A 6 11.957 -2.838 1.105 1.00 0.00 H new ATOM 0 HD23 LEU A 6 11.566 -4.305 0.175 1.00 0.00 H new ATOM 100 N GLN A 7 12.000 -5.027 -2.232 1.00 0.00 N ATOM 101 CA GLN A 7 10.867 -5.858 -2.603 1.00 0.00 C ATOM 102 C GLN A 7 9.855 -5.920 -1.465 1.00 0.00 C ATOM 103 O GLN A 7 8.697 -5.538 -1.633 1.00 0.00 O ATOM 104 CB GLN A 7 11.322 -7.269 -2.985 1.00 0.00 C ATOM 105 CG GLN A 7 12.281 -7.308 -4.165 1.00 0.00 C ATOM 106 CD GLN A 7 13.736 -7.403 -3.745 1.00 0.00 C ATOM 107 OE1 GLN A 7 14.568 -7.950 -4.469 1.00 0.00 O ATOM 108 NE2 GLN A 7 14.054 -6.877 -2.567 1.00 0.00 N ATOM 0 H GLN A 7 12.270 -5.097 -1.251 1.00 0.00 H new ATOM 0 HA GLN A 7 10.390 -5.407 -3.473 1.00 0.00 H new ATOM 0 HB2 GLN A 7 11.803 -7.731 -2.123 1.00 0.00 H new ATOM 0 HB3 GLN A 7 10.445 -7.872 -3.222 1.00 0.00 H new ATOM 0 HG2 GLN A 7 12.035 -8.161 -4.798 1.00 0.00 H new ATOM 0 HG3 GLN A 7 12.141 -6.412 -4.769 1.00 0.00 H new ATOM 0 HE21 GLN A 7 13.335 -6.432 -1.996 1.00 0.00 H new ATOM 0 HE22 GLN A 7 15.017 -6.918 -2.233 1.00 0.00 H new ATOM 117 N THR A 8 10.293 -6.408 -0.308 1.00 0.00 N ATOM 118 CA THR A 8 9.419 -6.500 0.856 1.00 0.00 C ATOM 119 C THR A 8 9.342 -5.153 1.568 1.00 0.00 C ATOM 120 O THR A 8 9.696 -5.024 2.741 1.00 0.00 O ATOM 121 CB THR A 8 9.891 -7.577 1.848 1.00 0.00 C ATOM 122 OG1 THR A 8 9.103 -7.500 3.039 1.00 0.00 O ATOM 123 CG2 THR A 8 11.364 -7.400 2.190 1.00 0.00 C ATOM 0 H THR A 8 11.243 -6.744 -0.152 1.00 0.00 H new ATOM 0 HA THR A 8 8.431 -6.784 0.494 1.00 0.00 H new ATOM 0 HB THR A 8 9.768 -8.556 1.384 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.315 -6.672 3.519 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.670 -8.175 2.893 1.00 0.00 H new ATOM 0 HG22 THR A 8 11.961 -7.478 1.281 1.00 0.00 H new ATOM 0 HG23 THR A 8 11.518 -6.420 2.641 1.00 0.00 H new ATOM 131 N ILE A 9 8.875 -4.154 0.837 1.00 0.00 N ATOM 132 CA ILE A 9 8.750 -2.807 1.343 1.00 0.00 C ATOM 133 C ILE A 9 7.293 -2.378 1.381 1.00 0.00 C ATOM 134 O ILE A 9 6.794 -1.901 2.400 1.00 0.00 O ATOM 135 CB ILE A 9 9.553 -1.853 0.447 1.00 0.00 C ATOM 136 CG1 ILE A 9 9.118 -0.406 0.641 1.00 0.00 C ATOM 137 CG2 ILE A 9 9.402 -2.263 -1.007 1.00 0.00 C ATOM 138 CD1 ILE A 9 9.291 0.104 2.056 1.00 0.00 C ATOM 0 H ILE A 9 8.571 -4.261 -0.131 1.00 0.00 H new ATOM 0 HA ILE A 9 9.141 -2.775 2.360 1.00 0.00 H new ATOM 0 HB ILE A 9 10.603 -1.921 0.732 1.00 0.00 H new ATOM 0 HG12 ILE A 9 9.690 0.229 -0.036 1.00 0.00 H new ATOM 0 HG13 ILE A 9 8.070 -0.311 0.357 1.00 0.00 H new ATOM 0 HG21 ILE A 9 9.974 -1.583 -1.638 1.00 0.00 H new ATOM 0 HG22 ILE A 9 9.774 -3.279 -1.139 1.00 0.00 H new ATOM 0 HG23 ILE A 9 8.350 -2.222 -1.289 1.00 0.00 H new ATOM 0 HD11 ILE A 9 8.959 1.141 2.112 1.00 0.00 H new ATOM 0 HD12 ILE A 9 8.697 -0.505 2.737 1.00 0.00 H new ATOM 0 HD13 ILE A 9 10.342 0.044 2.339 1.00 0.00 H new ATOM 150 N LEU A 10 6.627 -2.566 0.253 1.00 0.00 N ATOM 151 CA LEU A 10 5.232 -2.220 0.095 1.00 0.00 C ATOM 152 C LEU A 10 5.006 -0.733 0.304 1.00 0.00 C ATOM 153 O LEU A 10 5.662 -0.101 1.131 1.00 0.00 O ATOM 154 CB LEU A 10 4.404 -3.023 1.075 1.00 0.00 C ATOM 155 CG LEU A 10 4.245 -4.502 0.727 1.00 0.00 C ATOM 156 CD1 LEU A 10 4.309 -5.349 1.985 1.00 0.00 C ATOM 157 CD2 LEU A 10 2.945 -4.740 -0.024 1.00 0.00 C ATOM 0 H LEU A 10 7.048 -2.968 -0.585 1.00 0.00 H new ATOM 0 HA LEU A 10 4.926 -2.458 -0.924 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.860 -2.945 2.062 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.414 -2.573 1.145 1.00 0.00 H new ATOM 0 HG LEU A 10 5.067 -4.796 0.075 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.194 -6.401 1.722 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.271 -5.200 2.475 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.507 -5.055 2.663 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.851 -5.799 -0.262 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.104 -4.432 0.597 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.946 -4.159 -0.946 1.00 0.00 H new ATOM 169 N GLY A 11 4.075 -0.173 -0.452 1.00 0.00 N ATOM 170 CA GLY A 11 3.796 1.235 -0.322 1.00 0.00 C ATOM 171 C GLY A 11 2.697 1.513 0.684 1.00 0.00 C ATOM 172 O GLY A 11 1.902 2.437 0.508 1.00 0.00 O ATOM 0 H GLY A 11 3.514 -0.666 -1.147 1.00 0.00 H new ATOM 0 HA2 GLY A 11 4.704 1.757 -0.019 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.507 1.637 -1.293 1.00 0.00 H new ATOM 176 N ARG A 12 2.654 0.705 1.741 1.00 0.00 N ATOM 177 CA ARG A 12 1.650 0.856 2.789 1.00 0.00 C ATOM 178 C ARG A 12 0.241 0.706 2.222 1.00 0.00 C ATOM 179 O ARG A 12 -0.731 1.179 2.813 1.00 0.00 O ATOM 180 CB ARG A 12 1.795 2.215 3.479 1.00 0.00 C ATOM 181 CG ARG A 12 3.130 2.405 4.183 1.00 0.00 C ATOM 182 CD ARG A 12 3.294 1.432 5.340 1.00 0.00 C ATOM 183 NE ARG A 12 2.247 1.595 6.344 1.00 0.00 N ATOM 184 CZ ARG A 12 2.082 0.774 7.378 1.00 0.00 C ATOM 185 NH1 ARG A 12 2.892 -0.263 7.542 1.00 0.00 N ATOM 186 NH2 ARG A 12 1.104 0.991 8.248 1.00 0.00 N ATOM 0 H ARG A 12 3.306 -0.064 1.894 1.00 0.00 H new ATOM 0 HA ARG A 12 1.811 0.067 3.524 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.670 3.004 2.737 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.991 2.331 4.206 1.00 0.00 H new ATOM 0 HG2 ARG A 12 3.942 2.264 3.470 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.205 3.428 4.553 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.276 0.411 4.960 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.268 1.582 5.805 1.00 0.00 H new ATOM 0 HE ARG A 12 1.606 2.382 6.247 1.00 0.00 H new ATOM 0 HH11 ARG A 12 3.644 -0.433 6.874 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.763 -0.890 8.336 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.479 1.787 8.124 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.978 0.362 9.041 1.00 0.00 H new ATOM 200 N VAL A 13 0.138 0.038 1.077 1.00 0.00 N ATOM 201 CA VAL A 13 -1.152 -0.176 0.430 1.00 0.00 C ATOM 202 C VAL A 13 -2.031 -1.112 1.252 1.00 0.00 C ATOM 203 O VAL A 13 -1.628 -1.584 2.316 1.00 0.00 O ATOM 204 CB VAL A 13 -0.981 -0.758 -0.986 1.00 0.00 C ATOM 205 CG1 VAL A 13 -0.193 0.199 -1.866 1.00 0.00 C ATOM 206 CG2 VAL A 13 -0.305 -2.120 -0.929 1.00 0.00 C ATOM 0 H VAL A 13 0.932 -0.364 0.578 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.635 0.799 0.357 1.00 0.00 H new ATOM 0 HB VAL A 13 -1.970 -0.888 -1.425 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.083 -0.230 -2.862 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -0.723 1.149 -1.936 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.793 0.365 -1.431 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.194 -2.514 -1.939 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.678 -2.019 -0.468 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.914 -2.804 -0.338 1.00 0.00 H new ATOM 216 N ASN A 14 -3.234 -1.378 0.753 1.00 0.00 N ATOM 217 CA ASN A 14 -4.171 -2.259 1.441 1.00 0.00 C ATOM 218 C ASN A 14 -3.670 -3.699 1.435 1.00 0.00 C ATOM 219 O ASN A 14 -2.689 -4.022 0.765 1.00 0.00 O ATOM 220 CB ASN A 14 -5.553 -2.184 0.787 1.00 0.00 C ATOM 221 CG ASN A 14 -6.255 -0.862 1.044 1.00 0.00 C ATOM 222 OD1 ASN A 14 -7.482 -0.804 1.116 1.00 0.00 O ATOM 223 ND2 ASN A 14 -5.481 0.209 1.179 1.00 0.00 N ATOM 0 H ASN A 14 -3.583 -0.996 -0.126 1.00 0.00 H new ATOM 0 HA ASN A 14 -4.249 -1.925 2.476 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -5.450 -2.332 -0.288 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -6.173 -2.998 1.163 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -5.900 1.123 1.349 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -4.467 0.117 1.112 1.00 0.00 H new ATOM 230 N LYS A 15 -4.350 -4.561 2.185 1.00 0.00 N ATOM 231 CA LYS A 15 -3.974 -5.968 2.265 1.00 0.00 C ATOM 232 C LYS A 15 -4.467 -6.735 1.044 1.00 0.00 C ATOM 233 O LYS A 15 -3.672 -7.220 0.240 1.00 0.00 O ATOM 234 CB LYS A 15 -4.541 -6.596 3.541 1.00 0.00 C ATOM 235 CG LYS A 15 -4.054 -5.930 4.819 1.00 0.00 C ATOM 236 CD LYS A 15 -2.553 -6.094 5.000 1.00 0.00 C ATOM 237 CE LYS A 15 -2.069 -5.426 6.278 1.00 0.00 C ATOM 238 NZ LYS A 15 -2.722 -6.000 7.486 1.00 0.00 N ATOM 0 H LYS A 15 -5.164 -4.310 2.746 1.00 0.00 H new ATOM 0 HA LYS A 15 -2.886 -6.026 2.291 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.629 -6.546 3.508 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.271 -7.652 3.567 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.304 -4.869 4.795 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.573 -6.361 5.675 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.302 -7.154 5.025 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.033 -5.664 4.144 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -0.988 -5.541 6.361 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.273 -4.356 6.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.206 -5.696 8.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.706 -5.667 7.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.711 -7.038 7.426 1.00 0.00 H new ATOM 252 N HIS A 16 -5.787 -6.840 0.911 1.00 0.00 N ATOM 253 CA HIS A 16 -6.388 -7.548 -0.213 1.00 0.00 C ATOM 254 C HIS A 16 -7.048 -6.571 -1.180 1.00 0.00 C ATOM 255 O HIS A 16 -7.846 -5.725 -0.775 1.00 0.00 O ATOM 256 CB HIS A 16 -7.419 -8.562 0.289 1.00 0.00 C ATOM 257 CG HIS A 16 -6.844 -9.596 1.207 1.00 0.00 C ATOM 258 ND1 HIS A 16 -6.512 -10.870 0.792 1.00 0.00 N ATOM 259 CD2 HIS A 16 -6.542 -9.542 2.526 1.00 0.00 C ATOM 260 CE1 HIS A 16 -6.032 -11.553 1.816 1.00 0.00 C ATOM 261 NE2 HIS A 16 -6.040 -10.769 2.879 1.00 0.00 N ATOM 0 H HIS A 16 -6.459 -6.444 1.568 1.00 0.00 H new ATOM 0 HA HIS A 16 -5.596 -8.077 -0.743 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -8.216 -8.030 0.808 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -7.873 -9.060 -0.567 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -6.672 -8.691 3.179 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -5.691 -12.577 1.789 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -5.724 -11.033 3.812 1.00 0.00 H new ATOM 270 N SER A 17 -6.712 -6.694 -2.460 1.00 0.00 N ATOM 271 CA SER A 17 -7.272 -5.821 -3.485 1.00 0.00 C ATOM 272 C SER A 17 -7.717 -6.625 -4.701 1.00 0.00 C ATOM 273 O SER A 17 -7.994 -6.064 -5.762 1.00 0.00 O ATOM 274 CB SER A 17 -6.246 -4.765 -3.904 1.00 0.00 C ATOM 275 OG SER A 17 -5.861 -3.964 -2.800 1.00 0.00 O ATOM 0 H SER A 17 -6.055 -7.390 -2.812 1.00 0.00 H new ATOM 0 HA SER A 17 -8.144 -5.322 -3.063 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.368 -5.254 -4.327 1.00 0.00 H new ATOM 0 HB3 SER A 17 -6.667 -4.134 -4.686 1.00 0.00 H new ATOM 0 HG SER A 17 -5.204 -3.298 -3.092 1.00 0.00 H new ATOM 281 N THR A 18 -7.784 -7.943 -4.540 1.00 0.00 N ATOM 282 CA THR A 18 -8.208 -8.824 -5.622 1.00 0.00 C ATOM 283 C THR A 18 -9.731 -8.845 -5.721 1.00 0.00 C ATOM 284 O THR A 18 -10.333 -9.861 -6.069 1.00 0.00 O ATOM 285 CB THR A 18 -7.688 -10.260 -5.409 1.00 0.00 C ATOM 286 OG1 THR A 18 -6.335 -10.225 -4.939 1.00 0.00 O ATOM 287 CG2 THR A 18 -7.753 -11.059 -6.703 1.00 0.00 C ATOM 0 H THR A 18 -7.550 -8.424 -3.671 1.00 0.00 H new ATOM 0 HA THR A 18 -7.787 -8.436 -6.550 1.00 0.00 H new ATOM 0 HB THR A 18 -8.323 -10.744 -4.667 1.00 0.00 H new ATOM 0 HG1 THR A 18 -6.012 -11.140 -4.804 1.00 0.00 H new ATOM 0 HG21 THR A 18 -7.381 -12.068 -6.527 1.00 0.00 H new ATOM 0 HG22 THR A 18 -8.786 -11.108 -7.049 1.00 0.00 H new ATOM 0 HG23 THR A 18 -7.139 -10.573 -7.462 1.00 0.00 H new ATOM 295 N SER A 19 -10.344 -7.705 -5.419 1.00 0.00 N ATOM 296 CA SER A 19 -11.795 -7.574 -5.461 1.00 0.00 C ATOM 297 C SER A 19 -12.289 -7.366 -6.888 1.00 0.00 C ATOM 298 O SER A 19 -13.415 -6.920 -7.107 1.00 0.00 O ATOM 299 CB SER A 19 -12.236 -6.403 -4.579 1.00 0.00 C ATOM 300 OG SER A 19 -11.937 -5.162 -5.194 1.00 0.00 O ATOM 0 H SER A 19 -9.855 -6.854 -5.141 1.00 0.00 H new ATOM 0 HA SER A 19 -12.232 -8.499 -5.084 1.00 0.00 H new ATOM 0 HB2 SER A 19 -13.307 -6.470 -4.389 1.00 0.00 H new ATOM 0 HB3 SER A 19 -11.736 -6.463 -3.612 1.00 0.00 H new ATOM 0 HG SER A 19 -12.230 -4.430 -4.612 1.00 0.00 H new ATOM 306 N ILE A 20 -11.441 -7.698 -7.856 1.00 0.00 N ATOM 307 CA ILE A 20 -11.791 -7.547 -9.263 1.00 0.00 C ATOM 308 C ILE A 20 -12.059 -8.901 -9.911 1.00 0.00 C ATOM 309 O ILE A 20 -11.835 -9.947 -9.302 1.00 0.00 O ATOM 310 CB ILE A 20 -10.676 -6.826 -10.047 1.00 0.00 C ATOM 311 CG1 ILE A 20 -9.355 -7.591 -9.922 1.00 0.00 C ATOM 312 CG2 ILE A 20 -10.522 -5.397 -9.547 1.00 0.00 C ATOM 313 CD1 ILE A 20 -8.239 -7.021 -10.769 1.00 0.00 C ATOM 0 H ILE A 20 -10.507 -8.073 -7.692 1.00 0.00 H new ATOM 0 HA ILE A 20 -12.698 -6.943 -9.300 1.00 0.00 H new ATOM 0 HB ILE A 20 -10.952 -6.794 -11.101 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -9.043 -7.591 -8.878 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -9.519 -8.631 -10.205 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -9.732 -4.898 -10.108 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -11.460 -4.860 -9.686 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -10.264 -5.408 -8.488 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -7.336 -7.615 -10.628 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -8.530 -7.046 -11.819 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -8.046 -5.990 -10.471 1.00 0.00 H new ATOM 325 N GLY A 21 -12.539 -8.873 -11.151 1.00 0.00 N ATOM 326 CA GLY A 21 -12.831 -10.103 -11.862 1.00 0.00 C ATOM 327 C GLY A 21 -14.025 -9.970 -12.786 1.00 0.00 C ATOM 328 O GLY A 21 -14.315 -10.873 -13.570 1.00 0.00 O ATOM 0 H GLY A 21 -12.731 -8.019 -11.675 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -11.957 -10.399 -12.443 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -13.020 -10.899 -11.142 1.00 0.00 H new ATOM 332 N LYS A 22 -14.718 -8.839 -12.694 1.00 0.00 N ATOM 333 CA LYS A 22 -15.888 -8.589 -13.527 1.00 0.00 C ATOM 334 C LYS A 22 -15.492 -7.898 -14.829 1.00 0.00 C ATOM 335 O LYS A 22 -15.247 -8.610 -15.825 1.00 0.00 O ATOM 336 CB LYS A 22 -16.906 -7.734 -12.770 1.00 0.00 C ATOM 337 CG LYS A 22 -17.409 -8.379 -11.488 1.00 0.00 C ATOM 338 CD LYS A 22 -18.415 -7.491 -10.776 1.00 0.00 C ATOM 339 CE LYS A 22 -18.919 -8.137 -9.495 1.00 0.00 C ATOM 340 NZ LYS A 22 -17.813 -8.406 -8.535 1.00 0.00 N ATOM 341 OXT LYS A 22 -15.430 -6.650 -14.841 1.00 0.00 O ATOM 0 H LYS A 22 -14.489 -8.081 -12.051 1.00 0.00 H new ATOM 0 HA LYS A 22 -16.342 -9.550 -13.771 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -16.453 -6.772 -12.529 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -17.755 -7.532 -13.423 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -17.869 -9.340 -11.719 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -16.567 -8.580 -10.826 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -17.954 -6.531 -10.544 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -19.257 -7.289 -11.438 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -19.656 -7.485 -9.026 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -19.426 -9.071 -9.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -18.211 -8.637 -7.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -17.244 -9.207 -8.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -17.210 -7.562 -8.455 1.00 0.00 H new TER 355 LYS A 22