USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 156 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 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.501 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 130:sc= -0.32 USER MOD Single : A 20 LYS NZ :NH3+ -133:sc= -0.0103 (180deg=-0.199) USER MOD Single : A 22 THR OG1 : rot 64:sc= 0.936 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 0.587 16.420 -5.027 1.00 0.00 N ATOM 2 CA GLU A 1 1.992 16.651 -4.576 1.00 0.00 C ATOM 3 C GLU A 1 2.744 15.321 -4.486 1.00 0.00 C ATOM 4 O GLU A 1 2.683 14.629 -3.490 1.00 0.00 O ATOM 5 CB GLU A 1 1.869 17.291 -3.191 1.00 0.00 C ATOM 6 CG GLU A 1 2.096 18.800 -3.305 1.00 0.00 C ATOM 7 CD GLU A 1 3.536 19.130 -2.909 1.00 0.00 C ATOM 8 OE1 GLU A 1 4.347 18.219 -2.883 1.00 0.00 O ATOM 9 OE2 GLU A 1 3.804 20.290 -2.639 1.00 0.00 O ATOM 0 H1 GLU A 1 0.087 17.330 -5.084 1.00 0.00 H new ATOM 0 H2 GLU A 1 0.593 15.969 -5.964 1.00 0.00 H new ATOM 0 H3 GLU A 1 0.102 15.800 -4.347 1.00 0.00 H new ATOM 0 HA GLU A 1 2.546 17.285 -5.268 1.00 0.00 H new ATOM 0 HB2 GLU A 1 0.883 17.091 -2.773 1.00 0.00 H new ATOM 0 HB3 GLU A 1 2.599 16.853 -2.510 1.00 0.00 H new ATOM 0 HG2 GLU A 1 1.903 19.132 -4.325 1.00 0.00 H new ATOM 0 HG3 GLU A 1 1.399 19.333 -2.659 1.00 0.00 H new ATOM 18 N ASN A 2 3.453 14.960 -5.521 1.00 0.00 N ATOM 19 CA ASN A 2 4.207 13.673 -5.493 1.00 0.00 C ATOM 20 C ASN A 2 5.714 13.942 -5.507 1.00 0.00 C ATOM 21 O ASN A 2 6.255 14.458 -6.464 1.00 0.00 O ATOM 22 CB ASN A 2 3.781 12.937 -6.764 1.00 0.00 C ATOM 23 CG ASN A 2 2.499 12.148 -6.490 1.00 0.00 C ATOM 24 OD1 ASN A 2 2.547 10.966 -6.212 1.00 0.00 O ATOM 25 ND2 ASN A 2 1.346 12.756 -6.555 1.00 0.00 N ATOM 0 H ASN A 2 3.543 15.498 -6.383 1.00 0.00 H new ATOM 0 HA ASN A 2 3.998 13.091 -4.596 1.00 0.00 H new ATOM 0 HB2 ASN A 2 3.617 13.650 -7.572 1.00 0.00 H new ATOM 0 HB3 ASN A 2 4.573 12.263 -7.090 1.00 0.00 H new ATOM 0 HD21 ASN A 2 0.486 12.239 -6.372 1.00 0.00 H new ATOM 0 HD22 ASN A 2 1.305 13.748 -6.788 1.00 0.00 H new ATOM 32 N PHE A 3 6.396 13.593 -4.450 1.00 0.00 N ATOM 33 CA PHE A 3 7.868 13.824 -4.400 1.00 0.00 C ATOM 34 C PHE A 3 8.445 13.271 -3.095 1.00 0.00 C ATOM 35 O PHE A 3 7.752 13.134 -2.108 1.00 0.00 O ATOM 36 CB PHE A 3 8.038 15.342 -4.462 1.00 0.00 C ATOM 37 CG PHE A 3 9.363 15.673 -5.107 1.00 0.00 C ATOM 38 CD1 PHE A 3 9.448 15.821 -6.497 1.00 0.00 C ATOM 39 CD2 PHE A 3 10.506 15.830 -4.315 1.00 0.00 C ATOM 40 CE1 PHE A 3 10.676 16.126 -7.095 1.00 0.00 C ATOM 41 CE2 PHE A 3 11.735 16.134 -4.913 1.00 0.00 C ATOM 42 CZ PHE A 3 11.820 16.282 -6.303 1.00 0.00 C ATOM 0 H PHE A 3 5.997 13.158 -3.618 1.00 0.00 H new ATOM 0 HA PHE A 3 8.391 13.325 -5.216 1.00 0.00 H new ATOM 0 HB2 PHE A 3 7.222 15.787 -5.032 1.00 0.00 H new ATOM 0 HB3 PHE A 3 7.994 15.765 -3.458 1.00 0.00 H new ATOM 0 HD1 PHE A 3 8.566 15.700 -7.108 1.00 0.00 H new ATOM 0 HD2 PHE A 3 10.440 15.717 -3.243 1.00 0.00 H new ATOM 0 HE1 PHE A 3 10.741 16.241 -8.167 1.00 0.00 H new ATOM 0 HE2 PHE A 3 12.618 16.254 -4.302 1.00 0.00 H new ATOM 0 HZ PHE A 3 12.768 16.516 -6.764 1.00 0.00 H new ATOM 52 N ALA A 4 9.711 12.952 -3.083 1.00 0.00 N ATOM 53 CA ALA A 4 10.330 12.407 -1.841 1.00 0.00 C ATOM 54 C ALA A 4 9.474 11.266 -1.285 1.00 0.00 C ATOM 55 O ALA A 4 8.850 11.392 -0.250 1.00 0.00 O ATOM 56 CB ALA A 4 10.357 13.581 -0.863 1.00 0.00 C ATOM 0 H ALA A 4 10.343 13.045 -3.878 1.00 0.00 H new ATOM 0 HA ALA A 4 11.326 12.002 -2.018 1.00 0.00 H new ATOM 0 HB1 ALA A 4 10.800 13.259 0.079 1.00 0.00 H new ATOM 0 HB2 ALA A 4 10.950 14.392 -1.285 1.00 0.00 H new ATOM 0 HB3 ALA A 4 9.340 13.930 -0.685 1.00 0.00 H new ATOM 62 N GLY A 5 9.437 10.154 -1.966 1.00 0.00 N ATOM 63 CA GLY A 5 8.619 9.007 -1.479 1.00 0.00 C ATOM 64 C GLY A 5 7.227 9.073 -2.112 1.00 0.00 C ATOM 65 O GLY A 5 6.605 10.116 -2.158 1.00 0.00 O ATOM 0 H GLY A 5 9.938 9.990 -2.839 1.00 0.00 H new ATOM 0 HA2 GLY A 5 9.104 8.065 -1.736 1.00 0.00 H new ATOM 0 HA3 GLY A 5 8.539 9.038 -0.392 1.00 0.00 H new ATOM 69 N GLY A 6 6.734 7.969 -2.604 1.00 0.00 N ATOM 70 CA GLY A 6 5.384 7.975 -3.236 1.00 0.00 C ATOM 71 C GLY A 6 4.883 6.539 -3.396 1.00 0.00 C ATOM 72 O GLY A 6 5.604 5.589 -3.163 1.00 0.00 O ATOM 0 H GLY A 6 7.206 7.065 -2.596 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.688 8.547 -2.623 1.00 0.00 H new ATOM 0 HA3 GLY A 6 5.429 8.465 -4.209 1.00 0.00 H new ATOM 76 N CYS A 7 3.649 6.374 -3.791 1.00 0.00 N ATOM 77 CA CYS A 7 3.097 4.999 -3.966 1.00 0.00 C ATOM 78 C CYS A 7 2.155 4.959 -5.172 1.00 0.00 C ATOM 79 O CYS A 7 2.157 5.847 -6.001 1.00 0.00 O ATOM 80 CB CYS A 7 2.326 4.722 -2.676 1.00 0.00 C ATOM 81 SG CYS A 7 3.492 4.539 -1.305 1.00 0.00 S ATOM 0 H CYS A 7 2.999 7.132 -4.000 1.00 0.00 H new ATOM 0 HA CYS A 7 3.875 4.258 -4.146 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.633 5.538 -2.472 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.729 3.816 -2.784 1.00 0.00 H new ATOM 86 N ALA A 8 1.346 3.939 -5.275 1.00 0.00 N ATOM 87 CA ALA A 8 0.403 3.854 -6.427 1.00 0.00 C ATOM 88 C ALA A 8 -0.975 4.383 -6.017 1.00 0.00 C ATOM 89 O ALA A 8 -1.140 4.950 -4.956 1.00 0.00 O ATOM 90 CB ALA A 8 0.329 2.369 -6.782 1.00 0.00 C ATOM 0 H ALA A 8 1.297 3.164 -4.614 1.00 0.00 H new ATOM 0 HA ALA A 8 0.735 4.452 -7.276 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.349 2.230 -7.624 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.322 2.010 -7.052 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.039 1.808 -5.923 1.00 0.00 H new ATOM 96 N THR A 9 -1.961 4.206 -6.854 1.00 0.00 N ATOM 97 CA THR A 9 -3.331 4.705 -6.525 1.00 0.00 C ATOM 98 C THR A 9 -3.660 4.474 -5.042 1.00 0.00 C ATOM 99 O THR A 9 -3.309 5.271 -4.193 1.00 0.00 O ATOM 100 CB THR A 9 -4.283 3.905 -7.426 1.00 0.00 C ATOM 101 OG1 THR A 9 -5.586 3.916 -6.862 1.00 0.00 O ATOM 102 CG2 THR A 9 -3.795 2.459 -7.558 1.00 0.00 C ATOM 0 H THR A 9 -1.878 3.736 -7.755 1.00 0.00 H new ATOM 0 HA THR A 9 -3.419 5.778 -6.694 1.00 0.00 H new ATOM 0 HB THR A 9 -4.306 4.362 -8.415 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.195 3.407 -7.437 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.478 1.902 -8.199 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.797 2.450 -7.997 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.762 1.995 -6.572 1.00 0.00 H new ATOM 110 N GLY A 10 -4.336 3.405 -4.720 1.00 0.00 N ATOM 111 CA GLY A 10 -4.685 3.146 -3.293 1.00 0.00 C ATOM 112 C GLY A 10 -3.625 2.245 -2.660 1.00 0.00 C ATOM 113 O GLY A 10 -3.929 1.202 -2.118 1.00 0.00 O ATOM 0 H GLY A 10 -4.662 2.700 -5.382 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.749 4.087 -2.747 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.665 2.673 -3.228 1.00 0.00 H new ATOM 117 N PHE A 11 -2.384 2.644 -2.723 1.00 0.00 N ATOM 118 CA PHE A 11 -1.291 1.845 -2.147 1.00 0.00 C ATOM 119 C PHE A 11 -0.937 2.398 -0.759 1.00 0.00 C ATOM 120 O PHE A 11 -0.539 3.538 -0.623 1.00 0.00 O ATOM 121 CB PHE A 11 -0.155 2.116 -3.121 1.00 0.00 C ATOM 122 CG PHE A 11 0.033 0.974 -4.104 1.00 0.00 C ATOM 123 CD1 PHE A 11 -1.011 0.591 -4.957 1.00 0.00 C ATOM 124 CD2 PHE A 11 1.274 0.329 -4.197 1.00 0.00 C ATOM 125 CE1 PHE A 11 -0.810 -0.430 -5.896 1.00 0.00 C ATOM 126 CE2 PHE A 11 1.468 -0.696 -5.130 1.00 0.00 C ATOM 127 CZ PHE A 11 0.427 -1.074 -5.981 1.00 0.00 C ATOM 0 H PHE A 11 -2.085 3.514 -3.163 1.00 0.00 H new ATOM 0 HA PHE A 11 -1.521 0.787 -2.022 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.358 3.036 -3.668 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.770 2.273 -2.566 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.970 1.083 -4.891 1.00 0.00 H new ATOM 0 HD2 PHE A 11 2.084 0.624 -3.546 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.614 -0.720 -6.556 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.424 -1.195 -5.192 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.578 -1.863 -6.703 1.00 0.00 H new ATOM 137 N MET A 12 -1.087 1.613 0.269 1.00 0.00 N ATOM 138 CA MET A 12 -0.765 2.110 1.638 1.00 0.00 C ATOM 139 C MET A 12 0.624 1.631 2.064 1.00 0.00 C ATOM 140 O MET A 12 0.910 0.450 2.074 1.00 0.00 O ATOM 141 CB MET A 12 -1.841 1.505 2.539 1.00 0.00 C ATOM 142 CG MET A 12 -2.113 2.448 3.714 1.00 0.00 C ATOM 143 SD MET A 12 -3.754 3.186 3.526 1.00 0.00 S ATOM 144 CE MET A 12 -4.136 3.341 5.287 1.00 0.00 C ATOM 0 H MET A 12 -1.418 0.649 0.223 1.00 0.00 H new ATOM 0 HA MET A 12 -0.752 3.199 1.690 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.757 1.342 1.971 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.517 0.532 2.908 1.00 0.00 H new ATOM 0 HG2 MET A 12 -2.054 1.901 4.655 1.00 0.00 H new ATOM 0 HG3 MET A 12 -1.353 3.229 3.751 1.00 0.00 H new ATOM 0 HE1 MET A 12 -5.125 3.784 5.407 1.00 0.00 H new ATOM 0 HE2 MET A 12 -4.121 2.355 5.751 1.00 0.00 H new ATOM 0 HE3 MET A 12 -3.393 3.978 5.766 1.00 0.00 H new ATOM 154 N ARG A 13 1.490 2.540 2.419 1.00 0.00 N ATOM 155 CA ARG A 13 2.861 2.138 2.847 1.00 0.00 C ATOM 156 C ARG A 13 2.782 0.950 3.810 1.00 0.00 C ATOM 157 O ARG A 13 2.016 0.952 4.753 1.00 0.00 O ATOM 158 CB ARG A 13 3.430 3.369 3.555 1.00 0.00 C ATOM 159 CG ARG A 13 4.743 3.778 2.888 1.00 0.00 C ATOM 160 CD ARG A 13 4.447 4.379 1.514 1.00 0.00 C ATOM 161 NE ARG A 13 4.794 5.820 1.641 1.00 0.00 N ATOM 162 CZ ARG A 13 3.959 6.732 1.224 1.00 0.00 C ATOM 163 NH1 ARG A 13 2.757 6.795 1.731 1.00 0.00 N ATOM 164 NH2 ARG A 13 4.322 7.579 0.300 1.00 0.00 N ATOM 0 H ARG A 13 1.308 3.544 2.431 1.00 0.00 H new ATOM 0 HA ARG A 13 3.485 1.827 2.009 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.715 4.191 3.510 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.598 3.150 4.610 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.269 4.503 3.509 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.397 2.912 2.785 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.040 3.897 0.737 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.399 4.248 1.243 1.00 0.00 H new ATOM 0 HE ARG A 13 5.685 6.095 2.054 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.472 6.132 2.452 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.103 7.507 1.406 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.260 7.529 -0.098 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.668 8.291 -0.025 1.00 0.00 H new ATOM 178 N THR A 14 3.567 -0.066 3.578 1.00 0.00 N ATOM 179 CA THR A 14 3.533 -1.253 4.480 1.00 0.00 C ATOM 180 C THR A 14 4.701 -1.200 5.468 1.00 0.00 C ATOM 181 O THR A 14 5.755 -0.677 5.166 1.00 0.00 O ATOM 182 CB THR A 14 3.669 -2.461 3.550 1.00 0.00 C ATOM 183 OG1 THR A 14 4.796 -2.279 2.704 1.00 0.00 O ATOM 184 CG2 THR A 14 2.405 -2.595 2.700 1.00 0.00 C ATOM 0 H THR A 14 4.229 -0.126 2.805 1.00 0.00 H new ATOM 0 HA THR A 14 2.619 -1.296 5.072 1.00 0.00 H new ATOM 0 HB THR A 14 3.802 -3.366 4.143 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.358 -3.082 2.730 1.00 0.00 H new ATOM 0 HG21 THR A 14 2.502 -3.455 2.038 1.00 0.00 H new ATOM 0 HG22 THR A 14 1.542 -2.733 3.351 1.00 0.00 H new ATOM 0 HG23 THR A 14 2.269 -1.692 2.105 1.00 0.00 H new ATOM 192 N ALA A 15 4.516 -1.734 6.645 1.00 0.00 N ATOM 193 CA ALA A 15 5.610 -1.716 7.661 1.00 0.00 C ATOM 194 C ALA A 15 6.951 -2.063 7.011 1.00 0.00 C ATOM 195 O ALA A 15 7.997 -1.636 7.458 1.00 0.00 O ATOM 196 CB ALA A 15 5.218 -2.783 8.683 1.00 0.00 C ATOM 0 H ALA A 15 3.652 -2.183 6.948 1.00 0.00 H new ATOM 0 HA ALA A 15 5.728 -0.734 8.119 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.975 -2.832 9.466 1.00 0.00 H new ATOM 0 HB2 ALA A 15 4.255 -2.527 9.125 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.145 -3.751 8.188 1.00 0.00 H new ATOM 202 N ASP A 16 6.929 -2.834 5.960 1.00 0.00 N ATOM 203 CA ASP A 16 8.204 -3.207 5.283 1.00 0.00 C ATOM 204 C ASP A 16 8.803 -1.983 4.585 1.00 0.00 C ATOM 205 O ASP A 16 9.904 -2.023 4.075 1.00 0.00 O ATOM 206 CB ASP A 16 7.808 -4.269 4.257 1.00 0.00 C ATOM 207 CG ASP A 16 8.785 -5.444 4.334 1.00 0.00 C ATOM 208 OD1 ASP A 16 9.485 -5.542 5.328 1.00 0.00 O ATOM 209 OD2 ASP A 16 8.816 -6.226 3.398 1.00 0.00 O ATOM 0 H ASP A 16 6.084 -3.222 5.540 1.00 0.00 H new ATOM 0 HA ASP A 16 8.955 -3.576 5.982 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.792 -4.614 4.449 1.00 0.00 H new ATOM 0 HB3 ASP A 16 7.815 -3.842 3.254 1.00 0.00 H new ATOM 214 N GLY A 17 8.080 -0.897 4.554 1.00 0.00 N ATOM 215 CA GLY A 17 8.599 0.328 3.887 1.00 0.00 C ATOM 216 C GLY A 17 8.304 0.240 2.391 1.00 0.00 C ATOM 217 O GLY A 17 9.144 0.533 1.563 1.00 0.00 O ATOM 0 H GLY A 17 7.150 -0.806 4.963 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.130 1.216 4.312 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.672 0.423 4.055 1.00 0.00 H new ATOM 221 N ARG A 18 7.117 -0.173 2.039 1.00 0.00 N ATOM 222 CA ARG A 18 6.773 -0.292 0.593 1.00 0.00 C ATOM 223 C ARG A 18 5.318 0.119 0.344 1.00 0.00 C ATOM 224 O ARG A 18 4.506 0.156 1.246 1.00 0.00 O ATOM 225 CB ARG A 18 6.972 -1.772 0.268 1.00 0.00 C ATOM 226 CG ARG A 18 8.467 -2.103 0.285 1.00 0.00 C ATOM 227 CD ARG A 18 8.654 -3.622 0.310 1.00 0.00 C ATOM 228 NE ARG A 18 7.903 -4.122 -0.876 1.00 0.00 N ATOM 229 CZ ARG A 18 8.541 -4.413 -1.977 1.00 0.00 C ATOM 230 NH1 ARG A 18 9.513 -5.284 -1.956 1.00 0.00 N ATOM 231 NH2 ARG A 18 8.207 -3.833 -3.096 1.00 0.00 N ATOM 0 H ARG A 18 6.373 -0.432 2.687 1.00 0.00 H new ATOM 0 HA ARG A 18 7.389 0.357 -0.029 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.444 -2.389 0.995 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.549 -2.000 -0.710 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.954 -1.681 -0.594 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.940 -1.653 1.158 1.00 0.00 H new ATOM 0 HD2 ARG A 18 9.709 -3.891 0.252 1.00 0.00 H new ATOM 0 HD3 ARG A 18 8.266 -4.052 1.233 1.00 0.00 H new ATOM 0 HE ARG A 18 6.891 -4.237 -0.827 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.773 -5.737 -1.080 1.00 0.00 H new ATOM 0 HH12 ARG A 18 10.012 -5.512 -2.816 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.448 -3.152 -3.111 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.705 -4.060 -3.957 1.00 0.00 H new ATOM 245 N CYS A 19 4.989 0.423 -0.882 1.00 0.00 N ATOM 246 CA CYS A 19 3.600 0.829 -1.215 1.00 0.00 C ATOM 247 C CYS A 19 2.767 -0.407 -1.579 1.00 0.00 C ATOM 248 O CYS A 19 3.135 -1.182 -2.438 1.00 0.00 O ATOM 249 CB CYS A 19 3.771 1.745 -2.421 1.00 0.00 C ATOM 250 SG CYS A 19 4.808 3.155 -1.962 1.00 0.00 S ATOM 0 H CYS A 19 5.632 0.406 -1.673 1.00 0.00 H new ATOM 0 HA CYS A 19 3.083 1.319 -0.390 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.227 1.197 -3.246 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.798 2.093 -2.768 1.00 0.00 H new ATOM 255 N LYS A 20 1.651 -0.597 -0.930 1.00 0.00 N ATOM 256 CA LYS A 20 0.800 -1.784 -1.239 1.00 0.00 C ATOM 257 C LYS A 20 -0.657 -1.353 -1.426 1.00 0.00 C ATOM 258 O LYS A 20 -1.200 -0.642 -0.611 1.00 0.00 O ATOM 259 CB LYS A 20 0.937 -2.694 -0.016 1.00 0.00 C ATOM 260 CG LYS A 20 -0.102 -3.815 -0.089 1.00 0.00 C ATOM 261 CD LYS A 20 -0.225 -4.489 1.279 1.00 0.00 C ATOM 262 CE LYS A 20 -1.226 -3.716 2.141 1.00 0.00 C ATOM 263 NZ LYS A 20 -2.567 -4.178 1.685 1.00 0.00 N ATOM 0 H LYS A 20 1.291 0.017 -0.200 1.00 0.00 H new ATOM 0 HA LYS A 20 1.104 -2.285 -2.158 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.941 -3.117 0.024 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.798 -2.115 0.897 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.067 -3.411 -0.395 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.190 -4.547 -0.842 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.553 -5.521 1.159 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.747 -4.519 1.770 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.077 -3.923 3.201 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.113 -2.640 2.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.185 -3.355 1.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.468 -4.704 0.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.985 -4.798 2.408 1.00 0.00 H new ATOM 277 N PRO A 21 -1.246 -1.805 -2.499 1.00 0.00 N ATOM 278 CA PRO A 21 -2.651 -1.456 -2.790 1.00 0.00 C ATOM 279 C PRO A 21 -3.616 -2.202 -1.875 1.00 0.00 C ATOM 280 O PRO A 21 -3.510 -3.394 -1.664 1.00 0.00 O ATOM 281 CB PRO A 21 -2.836 -1.838 -4.252 1.00 0.00 C ATOM 282 CG PRO A 21 -1.766 -2.844 -4.545 1.00 0.00 C ATOM 283 CD PRO A 21 -0.669 -2.679 -3.520 1.00 0.00 C ATOM 0 HA PRO A 21 -2.864 -0.402 -2.614 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.827 -2.258 -4.425 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -2.742 -0.966 -4.900 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -2.173 -3.854 -4.506 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -1.372 -2.698 -5.551 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -0.373 -3.639 -3.098 1.00 0.00 H new ATOM 0 HD3 PRO A 21 0.223 -2.236 -3.962 1.00 0.00 H new ATOM 291 N THR A 22 -4.552 -1.484 -1.324 1.00 0.00 N ATOM 292 CA THR A 22 -5.543 -2.101 -0.403 1.00 0.00 C ATOM 293 C THR A 22 -6.543 -2.951 -1.193 1.00 0.00 C ATOM 294 O THR A 22 -7.567 -2.471 -1.637 1.00 0.00 O ATOM 295 CB THR A 22 -6.248 -0.911 0.256 1.00 0.00 C ATOM 296 OG1 THR A 22 -7.197 -0.369 -0.653 1.00 0.00 O ATOM 297 CG2 THR A 22 -5.218 0.165 0.620 1.00 0.00 C ATOM 0 H THR A 22 -4.674 -0.483 -1.475 1.00 0.00 H new ATOM 0 HA THR A 22 -5.079 -2.762 0.329 1.00 0.00 H new ATOM 0 HB THR A 22 -6.754 -1.245 1.162 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.888 -1.038 -0.841 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.724 1.009 1.088 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.487 -0.251 1.314 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.710 0.502 -0.283 1.00 0.00 H new ATOM 305 N PHE A 23 -6.250 -4.210 -1.372 1.00 0.00 N ATOM 306 CA PHE A 23 -7.182 -5.092 -2.134 1.00 0.00 C ATOM 307 C PHE A 23 -7.908 -6.045 -1.182 1.00 0.00 C ATOM 308 O PHE A 23 -8.073 -5.686 -0.027 1.00 0.00 O ATOM 309 CB PHE A 23 -6.288 -5.874 -3.097 1.00 0.00 C ATOM 310 CG PHE A 23 -6.578 -5.444 -4.514 1.00 0.00 C ATOM 311 CD1 PHE A 23 -7.677 -5.978 -5.197 1.00 0.00 C ATOM 312 CD2 PHE A 23 -5.749 -4.509 -5.145 1.00 0.00 C ATOM 313 CE1 PHE A 23 -7.947 -5.578 -6.511 1.00 0.00 C ATOM 314 CE2 PHE A 23 -6.019 -4.109 -6.460 1.00 0.00 C ATOM 315 CZ PHE A 23 -7.118 -4.643 -7.142 1.00 0.00 C ATOM 316 OXT PHE A 23 -8.288 -7.117 -1.624 1.00 0.00 O ATOM 0 H PHE A 23 -5.407 -4.667 -1.024 1.00 0.00 H new ATOM 0 HA PHE A 23 -7.950 -4.524 -2.660 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -5.239 -5.698 -2.860 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -6.465 -6.944 -2.987 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -8.317 -6.699 -4.710 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -4.901 -4.096 -4.618 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -8.795 -5.991 -7.038 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -5.379 -3.388 -6.947 1.00 0.00 H new ATOM 0 HZ PHE A 23 -7.327 -4.334 -8.155 1.00 0.00 H new TER 326 PHE A 23