USER MOD reduce.3.24.130724 H: found=0, std=0, add=255, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 250 hydrogens (0 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 HIS : no HD1:sc= -0.0316 X(o=-0.032,f=-0.032) USER MOD Single : A 1 HIS N :NH3+ -170:sc= 0 (180deg=-0.105) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HE2:sc= 0.274 K(o=0.27,f=-1.5) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -5.430 -11.830 -10.313 1.00 0.00 N ATOM 2 CA HIS A 1 -5.310 -12.222 -8.873 1.00 0.00 C ATOM 3 C HIS A 1 -6.297 -13.351 -8.550 1.00 0.00 C ATOM 4 O HIS A 1 -7.475 -13.255 -8.840 1.00 0.00 O ATOM 5 CB HIS A 1 -5.661 -10.961 -8.074 1.00 0.00 C ATOM 6 CG HIS A 1 -4.559 -9.943 -8.214 1.00 0.00 C ATOM 7 ND1 HIS A 1 -3.384 -10.016 -7.480 1.00 0.00 N ATOM 8 CD2 HIS A 1 -4.441 -8.823 -8.999 1.00 0.00 C ATOM 9 CE1 HIS A 1 -2.618 -8.968 -7.836 1.00 0.00 C ATOM 10 NE2 HIS A 1 -3.215 -8.209 -8.758 1.00 0.00 N ATOM 0 H1 HIS A 1 -4.650 -11.190 -10.565 1.00 0.00 H new ATOM 0 H2 HIS A 1 -5.386 -12.681 -10.909 1.00 0.00 H new ATOM 0 H3 HIS A 1 -6.338 -11.346 -10.467 1.00 0.00 H new ATOM 0 HA HIS A 1 -4.312 -12.587 -8.632 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -6.602 -10.543 -8.432 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -5.804 -11.213 -7.023 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -5.186 -8.472 -9.697 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -1.640 -8.766 -7.426 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -2.851 -7.361 -9.193 1.00 0.00 H new ATOM 17 N SER A 2 -5.823 -14.419 -7.954 1.00 0.00 N ATOM 18 CA SER A 2 -6.734 -15.560 -7.613 1.00 0.00 C ATOM 19 C SER A 2 -7.033 -15.592 -6.106 1.00 0.00 C ATOM 20 O SER A 2 -7.313 -16.637 -5.548 1.00 0.00 O ATOM 21 CB SER A 2 -5.966 -16.816 -8.034 1.00 0.00 C ATOM 22 OG SER A 2 -5.698 -16.758 -9.430 1.00 0.00 O ATOM 0 H SER A 2 -4.847 -14.551 -7.689 1.00 0.00 H new ATOM 0 HA SER A 2 -7.697 -15.476 -8.117 1.00 0.00 H new ATOM 0 HB2 SER A 2 -5.033 -16.890 -7.476 1.00 0.00 H new ATOM 0 HB3 SER A 2 -6.548 -17.707 -7.801 1.00 0.00 H new ATOM 0 HG SER A 2 -5.205 -17.560 -9.702 1.00 0.00 H new ATOM 28 N VAL A 3 -6.982 -14.453 -5.444 1.00 0.00 N ATOM 29 CA VAL A 3 -7.268 -14.401 -3.971 1.00 0.00 C ATOM 30 C VAL A 3 -6.392 -15.417 -3.215 1.00 0.00 C ATOM 31 O VAL A 3 -6.887 -16.295 -2.531 1.00 0.00 O ATOM 32 CB VAL A 3 -8.760 -14.743 -3.832 1.00 0.00 C ATOM 33 CG1 VAL A 3 -9.204 -14.549 -2.379 1.00 0.00 C ATOM 34 CG2 VAL A 3 -9.590 -13.824 -4.736 1.00 0.00 C ATOM 0 H VAL A 3 -6.753 -13.553 -5.866 1.00 0.00 H new ATOM 0 HA VAL A 3 -7.043 -13.423 -3.545 1.00 0.00 H new ATOM 0 HB VAL A 3 -8.913 -15.781 -4.126 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -10.262 -14.793 -2.286 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -8.623 -15.204 -1.730 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -9.044 -13.512 -2.085 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -10.647 -14.071 -4.634 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -9.430 -12.786 -4.445 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -9.284 -13.961 -5.773 1.00 0.00 H new ATOM 44 N SER A 4 -5.093 -15.298 -3.331 1.00 0.00 N ATOM 45 CA SER A 4 -4.182 -16.250 -2.616 1.00 0.00 C ATOM 46 C SER A 4 -4.112 -15.910 -1.122 1.00 0.00 C ATOM 47 O SER A 4 -3.822 -16.755 -0.296 1.00 0.00 O ATOM 48 CB SER A 4 -2.811 -16.074 -3.274 1.00 0.00 C ATOM 49 OG SER A 4 -2.302 -17.348 -3.647 1.00 0.00 O ATOM 0 H SER A 4 -4.623 -14.585 -3.888 1.00 0.00 H new ATOM 0 HA SER A 4 -4.535 -17.279 -2.687 1.00 0.00 H new ATOM 0 HB2 SER A 4 -2.895 -15.432 -4.151 1.00 0.00 H new ATOM 0 HB3 SER A 4 -2.124 -15.583 -2.585 1.00 0.00 H new ATOM 0 HG SER A 4 -1.425 -17.239 -4.070 1.00 0.00 H new ATOM 55 N HIS A 5 -4.381 -14.680 -0.778 1.00 0.00 N ATOM 56 CA HIS A 5 -4.345 -14.263 0.658 1.00 0.00 C ATOM 57 C HIS A 5 -5.731 -13.761 1.094 1.00 0.00 C ATOM 58 O HIS A 5 -5.848 -12.880 1.924 1.00 0.00 O ATOM 59 CB HIS A 5 -3.315 -13.132 0.707 1.00 0.00 C ATOM 60 CG HIS A 5 -2.629 -13.124 2.047 1.00 0.00 C ATOM 61 ND1 HIS A 5 -3.332 -13.019 3.238 1.00 0.00 N ATOM 62 CD2 HIS A 5 -1.305 -13.204 2.399 1.00 0.00 C ATOM 63 CE1 HIS A 5 -2.435 -13.037 4.240 1.00 0.00 C ATOM 64 NE2 HIS A 5 -1.184 -13.148 3.785 1.00 0.00 N ATOM 0 H HIS A 5 -4.626 -13.938 -1.434 1.00 0.00 H new ATOM 0 HA HIS A 5 -4.082 -15.081 1.328 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -2.580 -13.263 -0.087 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -3.805 -12.174 0.533 1.00 0.00 H new ATOM 0 HD1 HIS A 5 -4.344 -12.942 3.336 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -0.482 -13.296 1.706 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -2.695 -12.970 5.286 1.00 0.00 H new ATOM 72 N ALA A 6 -6.778 -14.323 0.530 1.00 0.00 N ATOM 73 CA ALA A 6 -8.174 -13.902 0.886 1.00 0.00 C ATOM 74 C ALA A 6 -8.386 -12.405 0.604 1.00 0.00 C ATOM 75 O ALA A 6 -9.142 -11.740 1.291 1.00 0.00 O ATOM 76 CB ALA A 6 -8.322 -14.204 2.381 1.00 0.00 C ATOM 0 H ALA A 6 -6.723 -15.063 -0.169 1.00 0.00 H new ATOM 0 HA ALA A 6 -8.918 -14.432 0.292 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -9.321 -13.921 2.712 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.171 -15.270 2.554 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -7.579 -13.637 2.942 1.00 0.00 H new ATOM 82 N ARG A 7 -7.732 -11.877 -0.409 1.00 0.00 N ATOM 83 CA ARG A 7 -7.884 -10.425 -0.761 1.00 0.00 C ATOM 84 C ARG A 7 -7.656 -9.534 0.474 1.00 0.00 C ATOM 85 O ARG A 7 -8.589 -8.961 1.007 1.00 0.00 O ATOM 86 CB ARG A 7 -9.320 -10.280 -1.279 1.00 0.00 C ATOM 87 CG ARG A 7 -9.435 -10.905 -2.673 1.00 0.00 C ATOM 88 CD ARG A 7 -10.502 -10.160 -3.481 1.00 0.00 C ATOM 89 NE ARG A 7 -11.805 -10.576 -2.883 1.00 0.00 N ATOM 90 CZ ARG A 7 -12.819 -10.860 -3.657 1.00 0.00 C ATOM 91 NH1 ARG A 7 -13.546 -9.895 -4.156 1.00 0.00 N ATOM 92 NH2 ARG A 7 -13.103 -12.105 -3.931 1.00 0.00 N ATOM 0 H ARG A 7 -7.094 -12.396 -1.012 1.00 0.00 H new ATOM 0 HA ARG A 7 -7.152 -10.112 -1.505 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -10.014 -10.767 -0.594 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -9.597 -9.227 -1.319 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -8.475 -10.855 -3.186 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -9.697 -11.960 -2.590 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -10.365 -9.081 -3.414 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -10.451 -10.423 -4.538 1.00 0.00 H new ATOM 0 HE ARG A 7 -11.904 -10.639 -1.870 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -13.321 -8.924 -3.941 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -14.338 -10.113 -4.760 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -12.533 -12.856 -3.541 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -13.894 -12.327 -4.535 1.00 0.00 H new ATOM 106 N PRO A 8 -6.414 -9.445 0.888 1.00 0.00 N ATOM 107 CA PRO A 8 -6.063 -8.615 2.066 1.00 0.00 C ATOM 108 C PRO A 8 -6.023 -7.127 1.686 1.00 0.00 C ATOM 109 O PRO A 8 -6.207 -6.770 0.537 1.00 0.00 O ATOM 110 CB PRO A 8 -4.672 -9.112 2.451 1.00 0.00 C ATOM 111 CG PRO A 8 -4.090 -9.676 1.192 1.00 0.00 C ATOM 112 CD PRO A 8 -5.236 -10.100 0.307 1.00 0.00 C ATOM 0 HA PRO A 8 -6.784 -8.701 2.879 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -4.058 -8.299 2.838 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -4.728 -9.870 3.232 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -3.473 -8.931 0.689 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -3.445 -10.526 1.416 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.077 -9.787 -0.725 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.349 -11.184 0.297 1.00 0.00 H new ATOM 120 N ARG A 9 -5.775 -6.269 2.652 1.00 0.00 N ATOM 121 CA ARG A 9 -5.704 -4.789 2.398 1.00 0.00 C ATOM 122 C ARG A 9 -7.043 -4.247 1.863 1.00 0.00 C ATOM 123 O ARG A 9 -7.799 -3.645 2.602 1.00 0.00 O ATOM 124 CB ARG A 9 -4.574 -4.590 1.375 1.00 0.00 C ATOM 125 CG ARG A 9 -3.219 -4.786 2.062 1.00 0.00 C ATOM 126 CD ARG A 9 -2.645 -6.159 1.694 1.00 0.00 C ATOM 127 NE ARG A 9 -2.176 -6.742 2.984 1.00 0.00 N ATOM 128 CZ ARG A 9 -0.930 -7.113 3.120 1.00 0.00 C ATOM 129 NH1 ARG A 9 -0.042 -6.259 3.555 1.00 0.00 N ATOM 130 NH2 ARG A 9 -0.576 -8.336 2.823 1.00 0.00 N ATOM 0 H ARG A 9 -5.616 -6.537 3.623 1.00 0.00 H new ATOM 0 HA ARG A 9 -5.506 -4.240 3.319 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.683 -5.299 0.555 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.633 -3.591 0.943 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.529 -3.999 1.757 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.334 -4.707 3.143 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.401 -6.790 1.228 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.825 -6.066 0.982 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.828 -6.851 3.761 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.322 -5.306 3.787 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.931 -6.545 3.662 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.272 -9.001 2.485 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.396 -8.626 2.929 1.00 0.00 H new ATOM 144 N TRP A 10 -7.331 -4.449 0.591 1.00 0.00 N ATOM 145 CA TRP A 10 -8.611 -3.945 -0.016 1.00 0.00 C ATOM 146 C TRP A 10 -8.601 -2.410 -0.083 1.00 0.00 C ATOM 147 O TRP A 10 -8.539 -1.832 -1.152 1.00 0.00 O ATOM 148 CB TRP A 10 -9.742 -4.454 0.893 1.00 0.00 C ATOM 149 CG TRP A 10 -10.921 -4.848 0.059 1.00 0.00 C ATOM 150 CD1 TRP A 10 -11.405 -6.106 -0.056 1.00 0.00 C ATOM 151 CD2 TRP A 10 -11.770 -4.005 -0.775 1.00 0.00 C ATOM 152 NE1 TRP A 10 -12.498 -6.089 -0.905 1.00 0.00 N ATOM 153 CE2 TRP A 10 -12.761 -4.818 -1.374 1.00 0.00 C ATOM 154 CE3 TRP A 10 -11.776 -2.629 -1.065 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -13.724 -4.284 -2.231 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -12.744 -2.088 -1.928 1.00 0.00 C ATOM 157 CH2 TRP A 10 -13.716 -2.915 -2.509 1.00 0.00 C ATOM 0 H TRP A 10 -6.724 -4.949 -0.059 1.00 0.00 H new ATOM 0 HA TRP A 10 -8.742 -4.302 -1.037 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.396 -5.307 1.477 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -10.029 -3.677 1.602 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -11.004 -6.981 0.435 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -13.043 -6.915 -1.154 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -11.032 -1.984 -0.622 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -14.471 -4.925 -2.676 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -12.739 -1.030 -2.145 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -14.458 -2.494 -3.171 1.00 0.00 H new ATOM 168 N PHE A 11 -8.649 -1.750 1.047 1.00 0.00 N ATOM 169 CA PHE A 11 -8.631 -0.255 1.056 1.00 0.00 C ATOM 170 C PHE A 11 -7.204 0.257 1.308 1.00 0.00 C ATOM 171 O PHE A 11 -6.891 1.398 1.028 1.00 0.00 O ATOM 172 CB PHE A 11 -9.556 0.152 2.208 1.00 0.00 C ATOM 173 CG PHE A 11 -10.989 -0.189 1.860 1.00 0.00 C ATOM 174 CD1 PHE A 11 -11.759 0.704 1.104 1.00 0.00 C ATOM 175 CD2 PHE A 11 -11.546 -1.397 2.296 1.00 0.00 C ATOM 176 CE1 PHE A 11 -13.085 0.388 0.785 1.00 0.00 C ATOM 177 CE2 PHE A 11 -12.872 -1.713 1.975 1.00 0.00 C ATOM 178 CZ PHE A 11 -13.641 -0.820 1.220 1.00 0.00 C ATOM 0 H PHE A 11 -8.700 -2.185 1.968 1.00 0.00 H new ATOM 0 HA PHE A 11 -8.958 0.165 0.105 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -9.262 -0.363 3.122 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -9.463 1.221 2.401 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -11.330 1.636 0.767 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -10.953 -2.085 2.880 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -13.679 1.077 0.203 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -13.301 -2.646 2.310 1.00 0.00 H new ATOM 0 HZ PHE A 11 -14.664 -1.063 0.973 1.00 0.00 H new ATOM 188 N TRP A 12 -6.337 -0.580 1.833 1.00 0.00 N ATOM 189 CA TRP A 12 -4.929 -0.145 2.106 1.00 0.00 C ATOM 190 C TRP A 12 -3.997 -0.531 0.948 1.00 0.00 C ATOM 191 O TRP A 12 -2.788 -0.529 1.097 1.00 0.00 O ATOM 192 CB TRP A 12 -4.520 -0.890 3.381 1.00 0.00 C ATOM 193 CG TRP A 12 -5.368 -0.439 4.530 1.00 0.00 C ATOM 194 CD1 TRP A 12 -6.552 -0.992 4.883 1.00 0.00 C ATOM 195 CD2 TRP A 12 -5.119 0.638 5.478 1.00 0.00 C ATOM 196 NE1 TRP A 12 -7.046 -0.320 5.987 1.00 0.00 N ATOM 197 CE2 TRP A 12 -6.198 0.692 6.392 1.00 0.00 C ATOM 198 CE3 TRP A 12 -4.072 1.565 5.635 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -6.238 1.632 7.421 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -4.108 2.512 6.671 1.00 0.00 C ATOM 201 CH2 TRP A 12 -5.189 2.545 7.563 1.00 0.00 C ATOM 0 H TRP A 12 -6.545 -1.546 2.084 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.860 0.937 2.216 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -4.631 -1.965 3.236 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -3.468 -0.705 3.599 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -7.032 -1.821 4.385 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -7.929 -0.545 6.446 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -3.234 1.548 4.953 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -7.074 1.655 8.104 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -3.299 3.219 6.781 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -5.211 3.275 8.359 1.00 0.00 H new ATOM 212 N PHE A 13 -4.538 -0.856 -0.202 1.00 0.00 N ATOM 213 CA PHE A 13 -3.670 -1.235 -1.364 1.00 0.00 C ATOM 214 C PHE A 13 -2.820 -0.039 -1.796 1.00 0.00 C ATOM 215 O PHE A 13 -1.629 -0.159 -2.021 1.00 0.00 O ATOM 216 CB PHE A 13 -4.639 -1.649 -2.478 1.00 0.00 C ATOM 217 CG PHE A 13 -3.882 -1.821 -3.774 1.00 0.00 C ATOM 218 CD1 PHE A 13 -3.039 -2.925 -3.952 1.00 0.00 C ATOM 219 CD2 PHE A 13 -4.021 -0.875 -4.797 1.00 0.00 C ATOM 220 CE1 PHE A 13 -2.336 -3.084 -5.153 1.00 0.00 C ATOM 221 CE2 PHE A 13 -3.318 -1.033 -5.997 1.00 0.00 C ATOM 222 CZ PHE A 13 -2.475 -2.137 -6.175 1.00 0.00 C ATOM 0 H PHE A 13 -5.541 -0.875 -0.387 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.979 -2.041 -1.118 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -5.138 -2.580 -2.211 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.416 -0.894 -2.597 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -2.931 -3.654 -3.163 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.671 -0.023 -4.660 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.687 -3.936 -5.291 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -3.426 -0.303 -6.786 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.932 -2.258 -7.101 1.00 0.00 H new ATOM 232 N SER A 14 -3.427 1.111 -1.896 1.00 0.00 N ATOM 233 CA SER A 14 -2.668 2.337 -2.296 1.00 0.00 C ATOM 234 C SER A 14 -1.589 2.635 -1.256 1.00 0.00 C ATOM 235 O SER A 14 -0.490 3.043 -1.581 1.00 0.00 O ATOM 236 CB SER A 14 -3.701 3.466 -2.340 1.00 0.00 C ATOM 237 OG SER A 14 -4.746 3.117 -3.240 1.00 0.00 O ATOM 0 H SER A 14 -4.420 1.258 -1.718 1.00 0.00 H new ATOM 0 HA SER A 14 -2.170 2.219 -3.258 1.00 0.00 H new ATOM 0 HB2 SER A 14 -4.108 3.641 -1.344 1.00 0.00 H new ATOM 0 HB3 SER A 14 -3.227 4.395 -2.658 1.00 0.00 H new ATOM 0 HG SER A 14 -5.409 3.838 -3.267 1.00 0.00 H new ATOM 243 N LEU A 15 -1.902 2.409 -0.007 1.00 0.00 N ATOM 244 CA LEU A 15 -0.908 2.648 1.084 1.00 0.00 C ATOM 245 C LEU A 15 0.258 1.664 0.942 1.00 0.00 C ATOM 246 O LEU A 15 1.407 2.033 1.082 1.00 0.00 O ATOM 247 CB LEU A 15 -1.677 2.392 2.384 1.00 0.00 C ATOM 248 CG LEU A 15 -0.794 2.739 3.586 1.00 0.00 C ATOM 249 CD1 LEU A 15 -1.540 3.706 4.506 1.00 0.00 C ATOM 250 CD2 LEU A 15 -0.454 1.459 4.354 1.00 0.00 C ATOM 0 H LEU A 15 -2.810 2.067 0.307 1.00 0.00 H new ATOM 0 HA LEU A 15 -0.487 3.653 1.057 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.586 2.993 2.404 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.984 1.347 2.436 1.00 0.00 H new ATOM 0 HG LEU A 15 0.126 3.209 3.238 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.911 3.953 5.361 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.781 4.617 3.958 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.461 3.239 4.855 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.175 1.704 5.210 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.374 0.988 4.702 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.079 0.772 3.697 1.00 0.00 H new ATOM 262 N LEU A 16 -0.035 0.417 0.647 1.00 0.00 N ATOM 263 CA LEU A 16 1.055 -0.593 0.474 1.00 0.00 C ATOM 264 C LEU A 16 1.931 -0.206 -0.718 1.00 0.00 C ATOM 265 O LEU A 16 3.135 -0.384 -0.702 1.00 0.00 O ATOM 266 CB LEU A 16 0.336 -1.924 0.220 1.00 0.00 C ATOM 267 CG LEU A 16 1.242 -3.088 0.639 1.00 0.00 C ATOM 268 CD1 LEU A 16 0.381 -4.277 1.070 1.00 0.00 C ATOM 269 CD2 LEU A 16 2.124 -3.503 -0.544 1.00 0.00 C ATOM 0 H LEU A 16 -0.981 0.058 0.519 1.00 0.00 H new ATOM 0 HA LEU A 16 1.709 -0.656 1.343 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.598 -1.957 0.781 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.077 -2.013 -0.835 1.00 0.00 H new ATOM 0 HG LEU A 16 1.872 -2.773 1.471 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.026 -5.104 1.368 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.247 -3.985 1.912 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.250 -4.590 0.238 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.768 -4.330 -0.245 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.493 -3.816 -1.376 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.739 -2.658 -0.853 1.00 0.00 H new ATOM 281 N LEU A 17 1.330 0.350 -1.736 1.00 0.00 N ATOM 282 CA LEU A 17 2.110 0.792 -2.933 1.00 0.00 C ATOM 283 C LEU A 17 3.083 1.901 -2.522 1.00 0.00 C ATOM 284 O LEU A 17 4.183 2.003 -3.029 1.00 0.00 O ATOM 285 CB LEU A 17 1.064 1.322 -3.919 1.00 0.00 C ATOM 286 CG LEU A 17 1.600 1.217 -5.350 1.00 0.00 C ATOM 287 CD1 LEU A 17 1.274 -0.165 -5.921 1.00 0.00 C ATOM 288 CD2 LEU A 17 0.942 2.293 -6.218 1.00 0.00 C ATOM 0 H LEU A 17 0.326 0.519 -1.792 1.00 0.00 H new ATOM 0 HA LEU A 17 2.700 -0.011 -3.374 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.140 0.752 -3.824 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.824 2.359 -3.686 1.00 0.00 H new ATOM 0 HG LEU A 17 2.681 1.360 -5.344 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.656 -0.237 -6.939 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.739 -0.933 -5.303 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.194 -0.310 -5.928 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.322 2.221 -7.237 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.138 2.147 -6.222 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.173 3.278 -5.814 1.00 0.00 H new ATOM 300 N LEU A 18 2.675 2.714 -1.585 1.00 0.00 N ATOM 301 CA LEU A 18 3.551 3.816 -1.089 1.00 0.00 C ATOM 302 C LEU A 18 4.558 3.255 -0.081 1.00 0.00 C ATOM 303 O LEU A 18 5.712 3.641 -0.053 1.00 0.00 O ATOM 304 CB LEU A 18 2.599 4.808 -0.411 1.00 0.00 C ATOM 305 CG LEU A 18 3.197 6.218 -0.467 1.00 0.00 C ATOM 306 CD1 LEU A 18 2.074 7.254 -0.363 1.00 0.00 C ATOM 307 CD2 LEU A 18 4.174 6.408 0.698 1.00 0.00 C ATOM 0 H LEU A 18 1.761 2.661 -1.136 1.00 0.00 H new ATOM 0 HA LEU A 18 4.122 4.291 -1.887 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.629 4.794 -0.908 1.00 0.00 H new ATOM 0 HB3 LEU A 18 2.430 4.515 0.625 1.00 0.00 H new ATOM 0 HG LEU A 18 3.727 6.348 -1.410 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.499 8.257 -0.403 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.379 7.121 -1.192 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.543 7.122 0.580 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.599 7.411 0.657 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.645 6.276 1.642 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.975 5.672 0.625 1.00 0.00 H new ATOM 319 N ALA A 19 4.118 2.337 0.738 1.00 0.00 N ATOM 320 CA ALA A 19 5.023 1.718 1.755 1.00 0.00 C ATOM 321 C ALA A 19 6.103 0.875 1.066 1.00 0.00 C ATOM 322 O ALA A 19 7.229 0.812 1.519 1.00 0.00 O ATOM 323 CB ALA A 19 4.116 0.830 2.610 1.00 0.00 C ATOM 0 H ALA A 19 3.161 1.985 0.747 1.00 0.00 H new ATOM 0 HA ALA A 19 5.540 2.468 2.353 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.710 0.340 3.382 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.345 1.442 3.079 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.646 0.075 1.979 1.00 0.00 H new ATOM 329 N ALA A 20 5.768 0.230 -0.029 1.00 0.00 N ATOM 330 CA ALA A 20 6.776 -0.606 -0.754 1.00 0.00 C ATOM 331 C ALA A 20 7.943 0.267 -1.233 1.00 0.00 C ATOM 332 O ALA A 20 9.094 -0.117 -1.136 1.00 0.00 O ATOM 333 CB ALA A 20 6.023 -1.198 -1.948 1.00 0.00 C ATOM 0 H ALA A 20 4.839 0.248 -0.450 1.00 0.00 H new ATOM 0 HA ALA A 20 7.200 -1.382 -0.117 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.699 -1.825 -2.530 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.188 -1.799 -1.589 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.646 -0.391 -2.576 1.00 0.00 H new ATOM 339 N GLY A 21 7.653 1.443 -1.743 1.00 0.00 N ATOM 340 CA GLY A 21 8.740 2.349 -2.222 1.00 0.00 C ATOM 341 C GLY A 21 9.573 2.827 -1.027 1.00 0.00 C ATOM 342 O GLY A 21 10.788 2.796 -1.059 1.00 0.00 O ATOM 0 H GLY A 21 6.708 1.812 -1.847 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.376 1.825 -2.936 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.311 3.204 -2.745 1.00 0.00 H new ATOM 346 N VAL A 22 8.925 3.261 0.028 1.00 0.00 N ATOM 347 CA VAL A 22 9.677 3.735 1.235 1.00 0.00 C ATOM 348 C VAL A 22 10.458 2.569 1.860 1.00 0.00 C ATOM 349 O VAL A 22 11.570 2.739 2.326 1.00 0.00 O ATOM 350 CB VAL A 22 8.605 4.256 2.205 1.00 0.00 C ATOM 351 CG1 VAL A 22 9.252 4.639 3.540 1.00 0.00 C ATOM 352 CG2 VAL A 22 7.925 5.491 1.606 1.00 0.00 C ATOM 0 H VAL A 22 7.909 3.308 0.106 1.00 0.00 H new ATOM 0 HA VAL A 22 10.404 4.509 0.990 1.00 0.00 H new ATOM 0 HB VAL A 22 7.866 3.472 2.370 1.00 0.00 H new ATOM 0 HG11 VAL A 22 8.486 5.008 4.223 1.00 0.00 H new ATOM 0 HG12 VAL A 22 9.735 3.764 3.975 1.00 0.00 H new ATOM 0 HG13 VAL A 22 9.995 5.419 3.374 1.00 0.00 H new ATOM 0 HG21 VAL A 22 7.165 5.859 2.296 1.00 0.00 H new ATOM 0 HG22 VAL A 22 8.669 6.270 1.437 1.00 0.00 H new ATOM 0 HG23 VAL A 22 7.457 5.225 0.659 1.00 0.00 H new ATOM 362 N GLY A 23 9.885 1.388 1.868 1.00 0.00 N ATOM 363 CA GLY A 23 10.586 0.204 2.453 1.00 0.00 C ATOM 364 C GLY A 23 11.875 -0.072 1.672 1.00 0.00 C ATOM 365 O GLY A 23 12.925 -0.272 2.252 1.00 0.00 O ATOM 0 H GLY A 23 8.957 1.194 1.492 1.00 0.00 H new ATOM 0 HA2 GLY A 23 10.818 0.388 3.502 1.00 0.00 H new ATOM 0 HA3 GLY A 23 9.935 -0.669 2.419 1.00 0.00 H new ATOM 369 N ILE A 24 11.806 -0.079 0.361 1.00 0.00 N ATOM 370 CA ILE A 24 13.034 -0.334 -0.455 1.00 0.00 C ATOM 371 C ILE A 24 14.040 0.808 -0.257 1.00 0.00 C ATOM 372 O ILE A 24 15.231 0.584 -0.231 1.00 0.00 O ATOM 373 CB ILE A 24 12.552 -0.406 -1.912 1.00 0.00 C ATOM 374 CG1 ILE A 24 11.857 -1.751 -2.150 1.00 0.00 C ATOM 375 CG2 ILE A 24 13.748 -0.278 -2.864 1.00 0.00 C ATOM 376 CD1 ILE A 24 11.109 -1.718 -3.485 1.00 0.00 C ATOM 0 H ILE A 24 10.954 0.081 -0.177 1.00 0.00 H new ATOM 0 HA ILE A 24 13.542 -1.254 -0.165 1.00 0.00 H new ATOM 0 HB ILE A 24 11.854 0.410 -2.100 1.00 0.00 H new ATOM 0 HG12 ILE A 24 12.593 -2.555 -2.154 1.00 0.00 H new ATOM 0 HG13 ILE A 24 11.161 -1.960 -1.338 1.00 0.00 H new ATOM 0 HG21 ILE A 24 13.399 -0.330 -3.895 1.00 0.00 H new ATOM 0 HG22 ILE A 24 14.246 0.677 -2.697 1.00 0.00 H new ATOM 0 HG23 ILE A 24 14.450 -1.090 -2.677 1.00 0.00 H new ATOM 0 HD11 ILE A 24 10.617 -2.676 -3.650 1.00 0.00 H new ATOM 0 HD12 ILE A 24 10.362 -0.925 -3.464 1.00 0.00 H new ATOM 0 HD13 ILE A 24 11.815 -1.529 -4.293 1.00 0.00 H new ATOM 388 N TYR A 25 13.575 2.028 -0.095 1.00 0.00 N ATOM 389 CA TYR A 25 14.528 3.161 0.126 1.00 0.00 C ATOM 390 C TYR A 25 15.260 2.965 1.460 1.00 0.00 C ATOM 391 O TYR A 25 16.385 3.394 1.630 1.00 0.00 O ATOM 392 CB TYR A 25 13.679 4.431 0.157 1.00 0.00 C ATOM 393 CG TYR A 25 14.566 5.618 -0.140 1.00 0.00 C ATOM 394 CD1 TYR A 25 15.212 6.288 0.906 1.00 0.00 C ATOM 395 CD2 TYR A 25 14.742 6.047 -1.461 1.00 0.00 C ATOM 396 CE1 TYR A 25 16.033 7.387 0.632 1.00 0.00 C ATOM 397 CE2 TYR A 25 15.563 7.148 -1.735 1.00 0.00 C ATOM 398 CZ TYR A 25 16.208 7.817 -0.689 1.00 0.00 C ATOM 399 OH TYR A 25 17.016 8.903 -0.960 1.00 0.00 O ATOM 0 H TYR A 25 12.588 2.284 -0.106 1.00 0.00 H new ATOM 0 HA TYR A 25 15.283 3.217 -0.658 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.877 4.366 -0.578 1.00 0.00 H new ATOM 0 HB3 TYR A 25 13.208 4.547 1.133 1.00 0.00 H new ATOM 0 HD1 TYR A 25 15.076 5.956 1.925 1.00 0.00 H new ATOM 0 HD2 TYR A 25 14.245 5.529 -2.268 1.00 0.00 H new ATOM 0 HE1 TYR A 25 16.532 7.903 1.439 1.00 0.00 H new ATOM 0 HE2 TYR A 25 15.698 7.481 -2.754 1.00 0.00 H new ATOM 0 HH TYR A 25 17.030 9.068 -1.926 1.00 0.00 H new ATOM 409 N LEU A 26 14.639 2.291 2.397 1.00 0.00 N ATOM 410 CA LEU A 26 15.310 2.025 3.703 1.00 0.00 C ATOM 411 C LEU A 26 16.310 0.876 3.517 1.00 0.00 C ATOM 412 O LEU A 26 17.285 0.761 4.235 1.00 0.00 O ATOM 413 CB LEU A 26 14.187 1.616 4.665 1.00 0.00 C ATOM 414 CG LEU A 26 13.859 2.771 5.621 1.00 0.00 C ATOM 415 CD1 LEU A 26 15.107 3.150 6.425 1.00 0.00 C ATOM 416 CD2 LEU A 26 13.377 3.986 4.821 1.00 0.00 C ATOM 0 H LEU A 26 13.695 1.914 2.312 1.00 0.00 H new ATOM 0 HA LEU A 26 15.856 2.888 4.084 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.297 1.339 4.100 1.00 0.00 H new ATOM 0 HB3 LEU A 26 14.489 0.737 5.235 1.00 0.00 H new ATOM 0 HG LEU A 26 13.072 2.454 6.305 1.00 0.00 H new ATOM 0 HD11 LEU A 26 14.868 3.970 7.102 1.00 0.00 H new ATOM 0 HD12 LEU A 26 15.443 2.289 7.003 1.00 0.00 H new ATOM 0 HD13 LEU A 26 15.899 3.461 5.743 1.00 0.00 H new ATOM 0 HD21 LEU A 26 13.145 4.803 5.504 1.00 0.00 H new ATOM 0 HD22 LEU A 26 14.160 4.301 4.131 1.00 0.00 H new ATOM 0 HD23 LEU A 26 12.483 3.719 4.258 1.00 0.00 H new ATOM 428 N LEU A 27 16.070 0.029 2.538 1.00 0.00 N ATOM 429 CA LEU A 27 16.992 -1.115 2.271 1.00 0.00 C ATOM 430 C LEU A 27 17.300 -1.219 0.763 1.00 0.00 C ATOM 431 O LEU A 27 17.058 -2.248 0.158 1.00 0.00 O ATOM 432 CB LEU A 27 16.208 -2.344 2.743 1.00 0.00 C ATOM 433 CG LEU A 27 17.184 -3.453 3.150 1.00 0.00 C ATOM 434 CD1 LEU A 27 17.702 -3.185 4.566 1.00 0.00 C ATOM 435 CD2 LEU A 27 16.462 -4.802 3.121 1.00 0.00 C ATOM 0 H LEU A 27 15.267 0.087 1.911 1.00 0.00 H new ATOM 0 HA LEU A 27 17.951 -1.008 2.777 1.00 0.00 H new ATOM 0 HB2 LEU A 27 15.571 -2.079 3.587 1.00 0.00 H new ATOM 0 HB3 LEU A 27 15.552 -2.697 1.947 1.00 0.00 H new ATOM 0 HG LEU A 27 18.022 -3.472 2.454 1.00 0.00 H new ATOM 0 HD11 LEU A 27 18.396 -3.974 4.855 1.00 0.00 H new ATOM 0 HD12 LEU A 27 18.215 -2.224 4.590 1.00 0.00 H new ATOM 0 HD13 LEU A 27 16.864 -3.166 5.263 1.00 0.00 H new ATOM 0 HD21 LEU A 27 17.155 -5.592 3.410 1.00 0.00 H new ATOM 0 HD22 LEU A 27 15.624 -4.781 3.818 1.00 0.00 H new ATOM 0 HD23 LEU A 27 16.092 -4.995 2.114 1.00 0.00 H new ATOM 447 N PRO A 28 17.821 -0.152 0.192 1.00 0.00 N ATOM 448 CA PRO A 28 18.148 -0.140 -1.249 1.00 0.00 C ATOM 449 C PRO A 28 19.586 -0.623 -1.497 1.00 0.00 C ATOM 450 O PRO A 28 19.912 -1.077 -2.578 1.00 0.00 O ATOM 451 CB PRO A 28 17.973 1.329 -1.628 1.00 0.00 C ATOM 452 CG PRO A 28 18.148 2.111 -0.354 1.00 0.00 C ATOM 453 CD PRO A 28 18.156 1.136 0.807 1.00 0.00 C ATOM 0 HA PRO A 28 17.522 -0.808 -1.840 1.00 0.00 H new ATOM 0 HB2 PRO A 28 18.709 1.630 -2.374 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.989 1.505 -2.062 1.00 0.00 H new ATOM 0 HG2 PRO A 28 19.079 2.677 -0.381 1.00 0.00 H new ATOM 0 HG3 PRO A 28 17.340 2.833 -0.238 1.00 0.00 H new ATOM 0 HD2 PRO A 28 19.130 1.104 1.294 1.00 0.00 H new ATOM 0 HD3 PRO A 28 17.428 1.416 1.568 1.00 0.00 H new ATOM 461 N ASN A 29 20.441 -0.541 -0.506 1.00 0.00 N ATOM 462 CA ASN A 29 21.851 -1.008 -0.688 1.00 0.00 C ATOM 463 C ASN A 29 21.884 -2.530 -0.876 1.00 0.00 C ATOM 464 O ASN A 29 22.707 -3.046 -1.606 1.00 0.00 O ATOM 465 CB ASN A 29 22.581 -0.612 0.599 1.00 0.00 C ATOM 466 CG ASN A 29 23.228 0.762 0.415 1.00 0.00 C ATOM 467 OD1 ASN A 29 22.626 1.773 0.716 1.00 0.00 O ATOM 468 ND2 ASN A 29 24.437 0.844 -0.072 1.00 0.00 N ATOM 0 H ASN A 29 20.224 -0.171 0.419 1.00 0.00 H new ATOM 0 HA ASN A 29 22.317 -0.566 -1.569 1.00 0.00 H new ATOM 0 HB2 ASN A 29 21.881 -0.587 1.434 1.00 0.00 H new ATOM 0 HB3 ASN A 29 23.341 -1.354 0.842 1.00 0.00 H new ATOM 0 HD21 ASN A 29 24.875 1.756 -0.199 1.00 0.00 H new ATOM 0 HD22 ASN A 29 24.943 -0.004 -0.325 1.00 0.00 H new ATOM 475 N ARG A 30 20.989 -3.243 -0.220 1.00 0.00 N ATOM 476 CA ARG A 30 20.945 -4.736 -0.343 1.00 0.00 C ATOM 477 C ARG A 30 22.333 -5.343 -0.064 1.00 0.00 C ATOM 478 O ARG A 30 22.952 -5.846 -0.991 1.00 0.00 O ATOM 479 CB ARG A 30 20.481 -5.012 -1.782 1.00 0.00 C ATOM 480 CG ARG A 30 18.975 -4.755 -1.895 1.00 0.00 C ATOM 481 CD ARG A 30 18.529 -4.941 -3.350 1.00 0.00 C ATOM 482 NE ARG A 30 17.240 -5.690 -3.272 1.00 0.00 N ATOM 483 CZ ARG A 30 16.184 -5.243 -3.900 1.00 0.00 C ATOM 484 NH1 ARG A 30 15.483 -4.266 -3.381 1.00 0.00 N ATOM 485 NH2 ARG A 30 15.833 -5.773 -5.043 1.00 0.00 N ATOM 486 OXT ARG A 30 22.754 -5.289 1.080 1.00 0.00 O ATOM 0 H ARG A 30 20.283 -2.846 0.400 1.00 0.00 H new ATOM 0 HA ARG A 30 20.269 -5.191 0.381 1.00 0.00 H new ATOM 0 HB2 ARG A 30 21.023 -4.372 -2.478 1.00 0.00 H new ATOM 0 HB3 ARG A 30 20.706 -6.043 -2.056 1.00 0.00 H new ATOM 0 HG2 ARG A 30 18.429 -5.440 -1.246 1.00 0.00 H new ATOM 0 HG3 ARG A 30 18.742 -3.745 -1.559 1.00 0.00 H new ATOM 0 HD2 ARG A 30 18.396 -3.980 -3.847 1.00 0.00 H new ATOM 0 HD3 ARG A 30 19.273 -5.496 -3.922 1.00 0.00 H new ATOM 0 HE ARG A 30 17.183 -6.551 -2.728 1.00 0.00 H new ATOM 0 HH11 ARG A 30 15.761 -3.856 -2.489 1.00 0.00 H new ATOM 0 HH12 ARG A 30 14.659 -3.915 -3.868 1.00 0.00 H new ATOM 0 HH21 ARG A 30 16.383 -6.534 -5.443 1.00 0.00 H new ATOM 0 HH22 ARG A 30 15.009 -5.426 -5.535 1.00 0.00 H new TER 500 ARG A 30