USER MOD reduce.3.24.130724 H: found=0, std=0, add=154, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 155 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 3 CYS SG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.0363 K(o=-0.036,f=-1) USER MOD Single : A 7 GLN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00663) USER MOD Single : A 13 THR OG1 : rot 79:sc= 0.216 USER MOD Single : A 14 ASN : amide:sc= 0.968 K(o=0.97,f=0) USER MOD Single : A 18 CYS SG : rot 88:sc= 0.0317 USER MOD ----------------------------------------------------------------- ATOM 36 N CYS A 3 5.707 1.505 -3.688 1.00 0.00 N ATOM 37 CA CYS A 3 6.384 2.652 -4.312 1.00 0.00 C ATOM 38 C CYS A 3 6.443 3.897 -3.405 1.00 0.00 C ATOM 39 O CYS A 3 7.535 4.371 -3.084 1.00 0.00 O ATOM 40 CB CYS A 3 5.710 2.957 -5.661 1.00 0.00 C ATOM 41 SG CYS A 3 5.793 1.496 -6.743 1.00 0.00 S ATOM 0 HA CYS A 3 7.426 2.378 -4.477 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.670 3.243 -5.501 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.203 3.803 -6.140 1.00 0.00 H new ATOM 0 HG CYS A 3 5.219 1.764 -7.878 1.00 0.00 H new ATOM 47 N ARG A 4 5.287 4.412 -2.954 1.00 0.00 N ATOM 48 CA ARG A 4 5.217 5.545 -2.007 1.00 0.00 C ATOM 49 C ARG A 4 5.917 5.243 -0.683 1.00 0.00 C ATOM 50 O ARG A 4 6.687 6.072 -0.210 1.00 0.00 O ATOM 51 CB ARG A 4 3.761 5.980 -1.755 1.00 0.00 C ATOM 52 CG ARG A 4 3.255 6.948 -2.834 1.00 0.00 C ATOM 53 CD ARG A 4 1.872 7.494 -2.458 1.00 0.00 C ATOM 54 NE ARG A 4 1.468 8.605 -3.344 1.00 0.00 N ATOM 55 CZ ARG A 4 0.594 9.561 -3.077 1.00 0.00 C ATOM 56 NH1 ARG A 4 -0.084 9.593 -1.963 1.00 0.00 N1+ ATOM 57 NH2 ARG A 4 0.379 10.518 -3.935 1.00 0.00 N ATOM 0 H ARG A 4 4.373 4.057 -3.234 1.00 0.00 H new ATOM 0 HA ARG A 4 5.750 6.371 -2.479 1.00 0.00 H new ATOM 0 HB2 ARG A 4 3.119 5.099 -1.728 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.689 6.457 -0.778 1.00 0.00 H new ATOM 0 HG2 ARG A 4 3.959 7.772 -2.951 1.00 0.00 H new ATOM 0 HG3 ARG A 4 3.202 6.436 -3.795 1.00 0.00 H new ATOM 0 HD2 ARG A 4 1.135 6.693 -2.518 1.00 0.00 H new ATOM 0 HD3 ARG A 4 1.885 7.838 -1.424 1.00 0.00 H new ATOM 0 HE ARG A 4 1.912 8.638 -4.262 1.00 0.00 H new ATOM 0 HH11 ARG A 4 0.052 8.864 -1.262 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -0.750 10.347 -1.793 1.00 0.00 H new ATOM 0 HH21 ARG A 4 0.886 10.533 -4.820 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -0.297 11.252 -3.722 1.00 0.00 H new ATOM 71 N GLN A 5 5.694 4.059 -0.109 1.00 0.00 N ATOM 72 CA GLN A 5 6.317 3.640 1.153 1.00 0.00 C ATOM 73 C GLN A 5 7.853 3.668 1.066 1.00 0.00 C ATOM 74 O GLN A 5 8.507 4.231 1.941 1.00 0.00 O ATOM 75 CB GLN A 5 5.779 2.254 1.558 1.00 0.00 C ATOM 76 CG GLN A 5 6.120 1.851 3.005 1.00 0.00 C ATOM 77 CD GLN A 5 5.383 2.648 4.090 1.00 0.00 C ATOM 78 OE1 GLN A 5 4.609 3.566 3.846 1.00 0.00 O ATOM 79 NE2 GLN A 5 5.587 2.321 5.349 1.00 0.00 N ATOM 0 H GLN A 5 5.071 3.357 -0.508 1.00 0.00 H new ATOM 0 HA GLN A 5 6.048 4.352 1.933 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.696 2.245 1.434 1.00 0.00 H new ATOM 0 HB3 GLN A 5 6.184 1.505 0.878 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.893 0.793 3.135 1.00 0.00 H new ATOM 0 HG3 GLN A 5 7.193 1.967 3.156 1.00 0.00 H new ATOM 0 HE21 GLN A 5 6.226 1.561 5.581 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.106 2.828 6.092 1.00 0.00 H new ATOM 88 N TRP A 6 8.429 3.125 -0.011 1.00 0.00 N ATOM 89 CA TRP A 6 9.862 3.172 -0.324 1.00 0.00 C ATOM 90 C TRP A 6 10.386 4.609 -0.490 1.00 0.00 C ATOM 91 O TRP A 6 11.360 4.983 0.164 1.00 0.00 O ATOM 92 CB TRP A 6 10.117 2.326 -1.577 1.00 0.00 C ATOM 93 CG TRP A 6 11.526 2.313 -2.086 1.00 0.00 C ATOM 94 CD1 TRP A 6 12.606 1.866 -1.404 1.00 0.00 C ATOM 95 CD2 TRP A 6 12.023 2.755 -3.388 1.00 0.00 C ATOM 96 NE1 TRP A 6 13.733 1.992 -2.195 1.00 0.00 N ATOM 97 CE2 TRP A 6 13.431 2.524 -3.431 1.00 0.00 C ATOM 98 CE3 TRP A 6 11.431 3.323 -4.538 1.00 0.00 C ATOM 99 CZ2 TRP A 6 14.212 2.837 -4.555 1.00 0.00 C ATOM 100 CZ3 TRP A 6 12.205 3.646 -5.671 1.00 0.00 C ATOM 101 CH2 TRP A 6 13.592 3.404 -5.682 1.00 0.00 C ATOM 0 H TRP A 6 7.890 2.622 -0.716 1.00 0.00 H new ATOM 0 HA TRP A 6 10.417 2.758 0.518 1.00 0.00 H new ATOM 0 HB2 TRP A 6 9.819 1.299 -1.365 1.00 0.00 H new ATOM 0 HB3 TRP A 6 9.467 2.688 -2.374 1.00 0.00 H new ATOM 0 HD1 TRP A 6 12.590 1.472 -0.398 1.00 0.00 H new ATOM 0 HE1 TRP A 6 14.672 1.724 -1.901 1.00 0.00 H new ATOM 0 HE3 TRP A 6 10.368 3.513 -4.549 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 15.275 2.645 -4.554 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 11.730 4.083 -6.537 1.00 0.00 H new ATOM 0 HH2 TRP A 6 14.178 3.653 -6.554 1.00 0.00 H new ATOM 112 N GLN A 7 9.729 5.439 -1.310 1.00 0.00 N ATOM 113 CA GLN A 7 10.093 6.851 -1.507 1.00 0.00 C ATOM 114 C GLN A 7 10.079 7.652 -0.191 1.00 0.00 C ATOM 115 O GLN A 7 11.042 8.354 0.125 1.00 0.00 O ATOM 116 CB GLN A 7 9.156 7.492 -2.548 1.00 0.00 C ATOM 117 CG GLN A 7 9.374 6.981 -3.986 1.00 0.00 C ATOM 118 CD GLN A 7 10.580 7.598 -4.702 1.00 0.00 C ATOM 119 OE1 GLN A 7 11.552 8.052 -4.112 1.00 0.00 O ATOM 120 NE2 GLN A 7 10.560 7.657 -6.018 1.00 0.00 N ATOM 0 H GLN A 7 8.922 5.148 -1.861 1.00 0.00 H new ATOM 0 HA GLN A 7 11.118 6.879 -1.877 1.00 0.00 H new ATOM 0 HB2 GLN A 7 8.123 7.301 -2.258 1.00 0.00 H new ATOM 0 HB3 GLN A 7 9.297 8.573 -2.532 1.00 0.00 H new ATOM 0 HG2 GLN A 7 9.498 5.898 -3.959 1.00 0.00 H new ATOM 0 HG3 GLN A 7 8.477 7.184 -4.571 1.00 0.00 H new ATOM 0 HE21 GLN A 7 9.762 7.286 -6.533 1.00 0.00 H new ATOM 0 HE22 GLN A 7 11.343 8.074 -6.522 1.00 0.00 H new ATOM 129 N SER A 8 9.021 7.523 0.614 1.00 0.00 N ATOM 130 CA SER A 8 8.931 8.133 1.948 1.00 0.00 C ATOM 131 C SER A 8 9.983 7.580 2.917 1.00 0.00 C ATOM 132 O SER A 8 10.562 8.353 3.682 1.00 0.00 O ATOM 133 CB SER A 8 7.527 7.950 2.539 1.00 0.00 C ATOM 134 OG SER A 8 6.560 8.653 1.771 1.00 0.00 O ATOM 0 H SER A 8 8.192 6.987 0.357 1.00 0.00 H new ATOM 0 HA SER A 8 9.130 9.197 1.818 1.00 0.00 H new ATOM 0 HB2 SER A 8 7.275 6.890 2.567 1.00 0.00 H new ATOM 0 HB3 SER A 8 7.511 8.309 3.568 1.00 0.00 H new ATOM 0 HG SER A 8 5.672 8.522 2.164 1.00 0.00 H new ATOM 140 N LYS A 9 10.281 6.273 2.896 1.00 0.00 N ATOM 141 CA LYS A 9 11.393 5.679 3.663 1.00 0.00 C ATOM 142 C LYS A 9 12.728 6.328 3.311 1.00 0.00 C ATOM 143 O LYS A 9 13.377 6.832 4.220 1.00 0.00 O ATOM 144 CB LYS A 9 11.446 4.148 3.509 1.00 0.00 C ATOM 145 CG LYS A 9 10.541 3.459 4.541 1.00 0.00 C ATOM 146 CD LYS A 9 10.585 1.932 4.377 1.00 0.00 C ATOM 147 CE LYS A 9 9.826 1.205 5.497 1.00 0.00 C ATOM 148 NZ LYS A 9 10.547 1.257 6.799 1.00 0.00 N1+ ATOM 0 H LYS A 9 9.757 5.593 2.345 1.00 0.00 H new ATOM 0 HA LYS A 9 11.200 5.885 4.716 1.00 0.00 H new ATOM 0 HB2 LYS A 9 11.134 3.869 2.503 1.00 0.00 H new ATOM 0 HB3 LYS A 9 12.472 3.802 3.632 1.00 0.00 H new ATOM 0 HG2 LYS A 9 10.859 3.730 5.548 1.00 0.00 H new ATOM 0 HG3 LYS A 9 9.516 3.812 4.425 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.155 1.659 3.413 1.00 0.00 H new ATOM 0 HD3 LYS A 9 11.623 1.599 4.369 1.00 0.00 H new ATOM 0 HE2 LYS A 9 8.839 1.653 5.613 1.00 0.00 H new ATOM 0 HE3 LYS A 9 9.672 0.164 5.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 10.020 0.710 7.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 11.498 0.852 6.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 10.627 2.245 7.112 1.00 0.00 H new ATOM 162 N ILE A 10 13.106 6.410 2.031 1.00 0.00 N ATOM 163 CA ILE A 10 14.337 7.084 1.562 1.00 0.00 C ATOM 164 C ILE A 10 14.492 8.481 2.191 1.00 0.00 C ATOM 165 O ILE A 10 15.565 8.816 2.702 1.00 0.00 O ATOM 166 CB ILE A 10 14.376 7.145 0.012 1.00 0.00 C ATOM 167 CG1 ILE A 10 14.554 5.740 -0.608 1.00 0.00 C ATOM 168 CG2 ILE A 10 15.529 8.044 -0.487 1.00 0.00 C ATOM 169 CD1 ILE A 10 14.084 5.664 -2.070 1.00 0.00 C ATOM 0 H ILE A 10 12.559 6.004 1.272 1.00 0.00 H new ATOM 0 HA ILE A 10 15.190 6.491 1.892 1.00 0.00 H new ATOM 0 HB ILE A 10 13.420 7.564 -0.302 1.00 0.00 H new ATOM 0 HG12 ILE A 10 15.605 5.456 -0.555 1.00 0.00 H new ATOM 0 HG13 ILE A 10 13.997 5.014 -0.015 1.00 0.00 H new ATOM 0 HG21 ILE A 10 15.528 8.065 -1.577 1.00 0.00 H new ATOM 0 HG22 ILE A 10 15.393 9.056 -0.104 1.00 0.00 H new ATOM 0 HG23 ILE A 10 16.480 7.646 -0.132 1.00 0.00 H new ATOM 0 HD11 ILE A 10 14.235 4.653 -2.449 1.00 0.00 H new ATOM 0 HD12 ILE A 10 13.026 5.918 -2.126 1.00 0.00 H new ATOM 0 HD13 ILE A 10 14.658 6.367 -2.674 1.00 0.00 H new ATOM 181 N ARG A 11 13.422 9.287 2.193 1.00 0.00 N ATOM 182 CA ARG A 11 13.402 10.661 2.732 1.00 0.00 C ATOM 183 C ARG A 11 13.625 10.760 4.251 1.00 0.00 C ATOM 184 O ARG A 11 14.173 11.769 4.698 1.00 0.00 O ATOM 185 CB ARG A 11 12.091 11.352 2.315 1.00 0.00 C ATOM 186 CG ARG A 11 12.061 11.645 0.803 1.00 0.00 C ATOM 187 CD ARG A 11 10.699 12.173 0.338 1.00 0.00 C ATOM 188 NE ARG A 11 10.372 13.479 0.946 1.00 0.00 N ATOM 189 CZ ARG A 11 9.186 14.060 1.009 1.00 0.00 C ATOM 190 NH1 ARG A 11 8.121 13.518 0.488 1.00 0.00 N1+ ATOM 191 NH2 ARG A 11 9.046 15.209 1.604 1.00 0.00 N ATOM 0 H ARG A 11 12.522 8.998 1.811 1.00 0.00 H new ATOM 0 HA ARG A 11 14.258 11.177 2.298 1.00 0.00 H new ATOM 0 HB2 ARG A 11 11.245 10.718 2.580 1.00 0.00 H new ATOM 0 HB3 ARG A 11 11.978 12.284 2.869 1.00 0.00 H new ATOM 0 HG2 ARG A 11 12.833 12.376 0.562 1.00 0.00 H new ATOM 0 HG3 ARG A 11 12.302 10.734 0.254 1.00 0.00 H new ATOM 0 HD2 ARG A 11 10.699 12.269 -0.748 1.00 0.00 H new ATOM 0 HD3 ARG A 11 9.924 11.450 0.594 1.00 0.00 H new ATOM 0 HE ARG A 11 11.149 13.990 1.365 1.00 0.00 H new ATOM 0 HH11 ARG A 11 8.187 12.618 0.013 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.222 13.994 0.555 1.00 0.00 H new ATOM 0 HH21 ARG A 11 9.854 15.667 2.025 1.00 0.00 H new ATOM 0 HH22 ARG A 11 8.128 15.652 1.649 1.00 0.00 H new ATOM 205 N ARG A 12 13.272 9.735 5.042 1.00 0.00 N ATOM 206 CA ARG A 12 13.639 9.618 6.476 1.00 0.00 C ATOM 207 C ARG A 12 15.003 8.948 6.682 1.00 0.00 C ATOM 208 O ARG A 12 15.783 9.396 7.520 1.00 0.00 O ATOM 209 CB ARG A 12 12.556 8.868 7.280 1.00 0.00 C ATOM 210 CG ARG A 12 11.416 9.772 7.788 1.00 0.00 C ATOM 211 CD ARG A 12 10.373 10.159 6.731 1.00 0.00 C ATOM 212 NE ARG A 12 9.622 8.980 6.259 1.00 0.00 N ATOM 213 CZ ARG A 12 8.572 8.397 6.810 1.00 0.00 C ATOM 214 NH1 ARG A 12 7.982 8.883 7.865 1.00 0.00 N1+ ATOM 215 NH2 ARG A 12 8.091 7.295 6.310 1.00 0.00 N ATOM 0 H ARG A 12 12.716 8.949 4.706 1.00 0.00 H new ATOM 0 HA ARG A 12 13.711 10.639 6.851 1.00 0.00 H new ATOM 0 HB2 ARG A 12 12.132 8.082 6.654 1.00 0.00 H new ATOM 0 HB3 ARG A 12 13.025 8.378 8.133 1.00 0.00 H new ATOM 0 HG2 ARG A 12 10.908 9.264 8.608 1.00 0.00 H new ATOM 0 HG3 ARG A 12 11.851 10.684 8.198 1.00 0.00 H new ATOM 0 HD2 ARG A 12 9.681 10.889 7.151 1.00 0.00 H new ATOM 0 HD3 ARG A 12 10.869 10.638 5.887 1.00 0.00 H new ATOM 0 HE ARG A 12 9.958 8.559 5.393 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.329 9.741 8.293 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.173 8.405 8.263 1.00 0.00 H new ATOM 0 HH21 ARG A 12 8.525 6.876 5.488 1.00 0.00 H new ATOM 0 HH22 ARG A 12 7.280 6.851 6.741 1.00 0.00 H new ATOM 229 N THR A 13 15.320 7.910 5.911 1.00 0.00 N ATOM 230 CA THR A 13 16.598 7.183 5.963 1.00 0.00 C ATOM 231 C THR A 13 17.791 8.099 5.687 1.00 0.00 C ATOM 232 O THR A 13 18.811 7.948 6.350 1.00 0.00 O ATOM 233 CB THR A 13 16.596 5.981 5.001 1.00 0.00 C ATOM 234 OG1 THR A 13 15.588 5.074 5.398 1.00 0.00 O ATOM 235 CG2 THR A 13 17.905 5.187 5.008 1.00 0.00 C ATOM 0 H THR A 13 14.680 7.536 5.210 1.00 0.00 H new ATOM 0 HA THR A 13 16.707 6.805 6.980 1.00 0.00 H new ATOM 0 HB THR A 13 16.440 6.396 4.005 1.00 0.00 H new ATOM 0 HG1 THR A 13 14.715 5.403 5.098 1.00 0.00 H new ATOM 0 HG21 THR A 13 17.830 4.356 4.307 1.00 0.00 H new ATOM 0 HG22 THR A 13 18.727 5.838 4.712 1.00 0.00 H new ATOM 0 HG23 THR A 13 18.091 4.801 6.010 1.00 0.00 H new ATOM 243 N ASN A 14 17.674 9.080 4.781 1.00 0.00 N ATOM 244 CA ASN A 14 18.726 10.072 4.504 1.00 0.00 C ATOM 245 C ASN A 14 19.273 10.753 5.782 1.00 0.00 C ATOM 246 O ASN A 14 20.430 10.496 6.128 1.00 0.00 O ATOM 247 CB ASN A 14 18.259 11.069 3.424 1.00 0.00 C ATOM 248 CG ASN A 14 18.684 10.641 2.030 1.00 0.00 C ATOM 249 OD1 ASN A 14 19.705 11.066 1.505 1.00 0.00 O ATOM 250 ND2 ASN A 14 17.932 9.778 1.388 1.00 0.00 N ATOM 0 H ASN A 14 16.837 9.210 4.213 1.00 0.00 H new ATOM 0 HA ASN A 14 19.585 9.538 4.098 1.00 0.00 H new ATOM 0 HB2 ASN A 14 17.173 11.160 3.460 1.00 0.00 H new ATOM 0 HB3 ASN A 14 18.668 12.056 3.641 1.00 0.00 H new ATOM 0 HD21 ASN A 14 18.199 9.464 0.455 1.00 0.00 H new ATOM 0 HD22 ASN A 14 17.081 9.422 1.822 1.00 0.00 H new ATOM 257 N PRO A 15 18.498 11.572 6.527 1.00 0.00 N ATOM 258 CA PRO A 15 18.991 12.203 7.753 1.00 0.00 C ATOM 259 C PRO A 15 19.381 11.186 8.838 1.00 0.00 C ATOM 260 O PRO A 15 20.419 11.365 9.475 1.00 0.00 O ATOM 261 CB PRO A 15 17.888 13.168 8.210 1.00 0.00 C ATOM 262 CG PRO A 15 16.623 12.644 7.534 1.00 0.00 C ATOM 263 CD PRO A 15 17.147 12.031 6.235 1.00 0.00 C ATOM 0 HA PRO A 15 19.920 12.740 7.560 1.00 0.00 H new ATOM 0 HB2 PRO A 15 17.787 13.171 9.295 1.00 0.00 H new ATOM 0 HB3 PRO A 15 18.105 14.192 7.907 1.00 0.00 H new ATOM 0 HG2 PRO A 15 16.114 11.904 8.151 1.00 0.00 H new ATOM 0 HG3 PRO A 15 15.909 13.444 7.342 1.00 0.00 H new ATOM 0 HD2 PRO A 15 16.515 11.204 5.911 1.00 0.00 H new ATOM 0 HD3 PRO A 15 17.149 12.765 5.430 1.00 0.00 H new ATOM 271 N ILE A 16 18.609 10.105 9.024 1.00 0.00 N ATOM 272 CA ILE A 16 18.870 9.047 10.024 1.00 0.00 C ATOM 273 C ILE A 16 20.210 8.318 9.778 1.00 0.00 C ATOM 274 O ILE A 16 20.900 7.942 10.730 1.00 0.00 O ATOM 275 CB ILE A 16 17.668 8.065 10.073 1.00 0.00 C ATOM 276 CG1 ILE A 16 16.425 8.790 10.648 1.00 0.00 C ATOM 277 CG2 ILE A 16 17.966 6.801 10.904 1.00 0.00 C ATOM 278 CD1 ILE A 16 15.120 7.986 10.556 1.00 0.00 C ATOM 0 H ILE A 16 17.767 9.934 8.474 1.00 0.00 H new ATOM 0 HA ILE A 16 18.971 9.520 11.001 1.00 0.00 H new ATOM 0 HB ILE A 16 17.476 7.739 9.051 1.00 0.00 H new ATOM 0 HG12 ILE A 16 16.614 9.034 11.693 1.00 0.00 H new ATOM 0 HG13 ILE A 16 16.294 9.734 10.119 1.00 0.00 H new ATOM 0 HG21 ILE A 16 17.091 6.151 10.904 1.00 0.00 H new ATOM 0 HG22 ILE A 16 18.813 6.270 10.468 1.00 0.00 H new ATOM 0 HG23 ILE A 16 18.205 7.087 11.928 1.00 0.00 H new ATOM 0 HD11 ILE A 16 14.303 8.569 10.981 1.00 0.00 H new ATOM 0 HD12 ILE A 16 14.902 7.764 9.511 1.00 0.00 H new ATOM 0 HD13 ILE A 16 15.227 7.054 11.110 1.00 0.00 H new ATOM 290 N PHE A 17 20.602 8.118 8.517 1.00 0.00 N ATOM 291 CA PHE A 17 21.890 7.538 8.128 1.00 0.00 C ATOM 292 C PHE A 17 23.039 8.553 8.250 1.00 0.00 C ATOM 293 O PHE A 17 24.084 8.240 8.828 1.00 0.00 O ATOM 294 CB PHE A 17 21.782 6.989 6.698 1.00 0.00 C ATOM 295 CG PHE A 17 23.020 6.257 6.217 1.00 0.00 C ATOM 296 CD1 PHE A 17 23.907 6.874 5.316 1.00 0.00 C ATOM 297 CD2 PHE A 17 23.284 4.951 6.675 1.00 0.00 C ATOM 298 CE1 PHE A 17 25.053 6.188 4.873 1.00 0.00 C ATOM 299 CE2 PHE A 17 24.430 4.266 6.234 1.00 0.00 C ATOM 300 CZ PHE A 17 25.315 4.883 5.332 1.00 0.00 C ATOM 0 H PHE A 17 20.017 8.361 7.718 1.00 0.00 H new ATOM 0 HA PHE A 17 22.126 6.723 8.812 1.00 0.00 H new ATOM 0 HB2 PHE A 17 20.930 6.312 6.644 1.00 0.00 H new ATOM 0 HB3 PHE A 17 21.576 7.816 6.018 1.00 0.00 H new ATOM 0 HD1 PHE A 17 23.708 7.875 4.964 1.00 0.00 H new ATOM 0 HD2 PHE A 17 22.605 4.475 7.366 1.00 0.00 H new ATOM 0 HE1 PHE A 17 25.732 6.663 4.180 1.00 0.00 H new ATOM 0 HE2 PHE A 17 24.631 3.266 6.588 1.00 0.00 H new ATOM 0 HZ PHE A 17 26.194 4.357 4.992 1.00 0.00 H new ATOM 310 N CYS A 18 22.856 9.770 7.722 1.00 0.00 N ATOM 311 CA CYS A 18 23.874 10.826 7.718 1.00 0.00 C ATOM 312 C CYS A 18 24.287 11.290 9.128 1.00 0.00 C ATOM 313 O CYS A 18 25.484 11.442 9.384 1.00 0.00 O ATOM 314 CB CYS A 18 23.375 12.007 6.873 1.00 0.00 C ATOM 315 SG CYS A 18 23.381 11.547 5.112 1.00 0.00 S ATOM 0 H CYS A 18 21.982 10.052 7.279 1.00 0.00 H new ATOM 0 HA CYS A 18 24.777 10.405 7.276 1.00 0.00 H new ATOM 0 HB2 CYS A 18 22.368 12.288 7.182 1.00 0.00 H new ATOM 0 HB3 CYS A 18 24.012 12.877 7.034 1.00 0.00 H new ATOM 0 HG CYS A 18 22.250 10.983 4.807 1.00 0.00 H new ATOM 321 N ILE A 19 23.328 11.510 10.040 1.00 0.00 N ATOM 322 CA ILE A 19 23.569 11.960 11.425 1.00 0.00 C ATOM 323 C ILE A 19 22.742 11.177 12.461 1.00 0.00 C ATOM 324 O ILE A 19 21.742 10.536 12.140 1.00 0.00 O ATOM 325 CB ILE A 19 23.393 13.500 11.566 1.00 0.00 C ATOM 326 CG1 ILE A 19 22.035 14.091 11.116 1.00 0.00 C ATOM 327 CG2 ILE A 19 24.508 14.226 10.793 1.00 0.00 C ATOM 328 CD1 ILE A 19 20.877 13.873 12.098 1.00 0.00 C ATOM 0 H ILE A 19 22.338 11.378 9.833 1.00 0.00 H new ATOM 0 HA ILE A 19 24.612 11.734 11.649 1.00 0.00 H new ATOM 0 HB ILE A 19 23.441 13.665 12.642 1.00 0.00 H new ATOM 0 HG12 ILE A 19 22.158 15.162 10.954 1.00 0.00 H new ATOM 0 HG13 ILE A 19 21.765 13.652 10.156 1.00 0.00 H new ATOM 0 HG21 ILE A 19 24.379 15.304 10.895 1.00 0.00 H new ATOM 0 HG22 ILE A 19 25.478 13.936 11.196 1.00 0.00 H new ATOM 0 HG23 ILE A 19 24.457 13.953 9.739 1.00 0.00 H new ATOM 0 HD11 ILE A 19 19.969 14.322 11.695 1.00 0.00 H new ATOM 0 HD12 ILE A 19 20.720 12.804 12.243 1.00 0.00 H new ATOM 0 HD13 ILE A 19 21.118 14.338 13.054 1.00 0.00 H new