USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 185 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 ALA N :NH3+ 144:sc= 0.0133 (180deg=0) USER MOD Single : A 16 SER OG : rot 90:sc= -1.92! USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -7.905 -0.153 4.621 1.00 0.00 N ATOM 2 CA ALA A 1 -6.849 -1.172 4.852 1.00 0.00 C ATOM 3 C ALA A 1 -6.933 -2.289 3.817 1.00 0.00 C ATOM 4 O ALA A 1 -8.029 -2.698 3.423 1.00 0.00 O ATOM 5 CB ALA A 1 -6.969 -1.745 6.256 1.00 0.00 C ATOM 0 H1 ALA A 1 -8.247 0.206 5.535 1.00 0.00 H new ATOM 0 H2 ALA A 1 -7.513 0.633 4.065 1.00 0.00 H new ATOM 0 H3 ALA A 1 -8.696 -0.584 4.101 1.00 0.00 H new ATOM 0 HA ALA A 1 -5.879 -0.686 4.750 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -6.189 -2.491 6.413 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -6.857 -0.944 6.987 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -7.947 -2.212 6.376 1.00 0.00 H new ATOM 13 N GLY A 2 -5.763 -2.774 3.387 1.00 0.00 N ATOM 14 CA GLY A 2 -5.700 -3.842 2.400 1.00 0.00 C ATOM 15 C GLY A 2 -5.223 -3.356 1.046 1.00 0.00 C ATOM 16 O GLY A 2 -4.256 -3.892 0.496 1.00 0.00 O ATOM 0 H GLY A 2 -4.854 -2.442 3.709 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -5.030 -4.624 2.758 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -6.687 -4.292 2.293 1.00 0.00 H new ATOM 20 N GLU A 3 -5.907 -2.340 0.512 1.00 0.00 N ATOM 21 CA GLU A 3 -5.564 -1.764 -0.791 1.00 0.00 C ATOM 22 C GLU A 3 -5.326 -0.261 -0.677 1.00 0.00 C ATOM 23 O GLU A 3 -5.921 0.406 0.174 1.00 0.00 O ATOM 24 CB GLU A 3 -6.675 -2.039 -1.810 1.00 0.00 C ATOM 25 CG GLU A 3 -6.736 -3.485 -2.280 1.00 0.00 C ATOM 26 CD GLU A 3 -7.843 -3.724 -3.288 1.00 0.00 C ATOM 27 OE1 GLU A 3 -7.580 -3.595 -4.501 1.00 0.00 O ATOM 28 OE2 GLU A 3 -8.975 -4.040 -2.863 1.00 0.00 O ATOM 0 H GLU A 3 -6.706 -1.897 0.965 1.00 0.00 H new ATOM 0 HA GLU A 3 -4.644 -2.237 -1.134 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -7.634 -1.770 -1.368 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -6.530 -1.392 -2.675 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -5.779 -3.759 -2.725 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -6.886 -4.137 -1.419 1.00 0.00 H new ATOM 35 N CYS A 4 -4.450 0.259 -1.546 1.00 0.00 N ATOM 36 CA CYS A 4 -4.115 1.686 -1.564 1.00 0.00 C ATOM 37 C CYS A 4 -5.021 2.456 -2.523 1.00 0.00 C ATOM 38 O CYS A 4 -5.490 1.905 -3.524 1.00 0.00 O ATOM 39 CB CYS A 4 -2.653 1.883 -1.967 1.00 0.00 C ATOM 40 SG CYS A 4 -1.453 1.207 -0.777 1.00 0.00 S ATOM 0 H CYS A 4 -3.958 -0.292 -2.249 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.269 2.076 -0.558 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.489 1.414 -2.937 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.463 2.949 -2.092 1.00 0.00 H new ATOM 46 N VAL A 5 -5.257 3.733 -2.204 1.00 0.00 N ATOM 47 CA VAL A 5 -6.102 4.603 -3.023 1.00 0.00 C ATOM 48 C VAL A 5 -5.303 5.832 -3.476 1.00 0.00 C ATOM 49 O VAL A 5 -4.926 6.675 -2.656 1.00 0.00 O ATOM 50 CB VAL A 5 -7.395 5.057 -2.270 1.00 0.00 C ATOM 51 CG1 VAL A 5 -8.428 5.634 -3.236 1.00 0.00 C ATOM 52 CG2 VAL A 5 -8.016 3.908 -1.478 1.00 0.00 C ATOM 0 H VAL A 5 -4.870 4.188 -1.377 1.00 0.00 H new ATOM 0 HA VAL A 5 -6.418 4.025 -3.891 1.00 0.00 H new ATOM 0 HB VAL A 5 -7.095 5.837 -1.571 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -9.315 5.940 -2.681 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -8.005 6.498 -3.748 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -8.703 4.876 -3.970 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -8.912 4.260 -0.968 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -8.280 3.098 -2.158 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -7.299 3.544 -0.742 1.00 0.00 H new ATOM 62 N ARG A 6 -5.045 5.911 -4.798 1.00 0.00 N ATOM 63 CA ARG A 6 -4.285 7.023 -5.429 1.00 0.00 C ATOM 64 C ARG A 6 -2.870 7.188 -4.834 1.00 0.00 C ATOM 65 O ARG A 6 -2.278 8.275 -4.888 1.00 0.00 O ATOM 66 CB ARG A 6 -5.069 8.352 -5.343 1.00 0.00 C ATOM 67 CG ARG A 6 -6.291 8.405 -6.251 1.00 0.00 C ATOM 68 CD ARG A 6 -7.004 9.748 -6.161 1.00 0.00 C ATOM 69 NE ARG A 6 -6.269 10.818 -6.848 1.00 0.00 N ATOM 70 CZ ARG A 6 -6.656 12.100 -6.899 1.00 0.00 C ATOM 71 NH1 ARG A 6 -7.779 12.505 -6.306 1.00 0.00 N ATOM 72 NH2 ARG A 6 -5.913 12.984 -7.550 1.00 0.00 N ATOM 0 H ARG A 6 -5.357 5.205 -5.465 1.00 0.00 H new ATOM 0 HA ARG A 6 -4.162 6.757 -6.479 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -5.387 8.509 -4.312 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -4.401 9.174 -5.600 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.986 8.223 -7.282 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.982 7.607 -5.978 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.000 9.658 -6.595 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.137 10.017 -5.113 1.00 0.00 H new ATOM 0 HE ARG A 6 -5.401 10.567 -7.321 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -8.360 11.835 -5.802 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -8.057 13.485 -6.356 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -5.052 12.687 -8.009 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -6.203 13.961 -7.592 1.00 0.00 H new ATOM 86 N GLY A 7 -2.333 6.087 -4.296 1.00 0.00 N ATOM 87 CA GLY A 7 -1.000 6.097 -3.698 1.00 0.00 C ATOM 88 C GLY A 7 -0.999 6.468 -2.220 1.00 0.00 C ATOM 89 O GLY A 7 0.044 6.847 -1.677 1.00 0.00 O ATOM 0 H GLY A 7 -2.802 5.182 -4.264 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.550 5.112 -3.817 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.372 6.802 -4.242 1.00 0.00 H new ATOM 93 N ARG A 8 -2.167 6.360 -1.572 1.00 0.00 N ATOM 94 CA ARG A 8 -2.307 6.685 -0.150 1.00 0.00 C ATOM 95 C ARG A 8 -3.075 5.589 0.584 1.00 0.00 C ATOM 96 O ARG A 8 -4.197 5.241 0.200 1.00 0.00 O ATOM 97 CB ARG A 8 -3.017 8.034 0.032 1.00 0.00 C ATOM 98 CG ARG A 8 -2.152 9.237 -0.323 1.00 0.00 C ATOM 99 CD ARG A 8 -2.908 10.548 -0.149 1.00 0.00 C ATOM 100 NE ARG A 8 -3.896 10.768 -1.215 1.00 0.00 N ATOM 101 CZ ARG A 8 -4.604 11.895 -1.380 1.00 0.00 C ATOM 102 NH1 ARG A 8 -4.453 12.930 -0.556 1.00 0.00 N ATOM 103 NH2 ARG A 8 -5.470 11.982 -2.379 1.00 0.00 N ATOM 0 H ARG A 8 -3.031 6.048 -2.015 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.306 6.755 0.277 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.914 8.048 -0.587 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -3.343 8.126 1.068 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.263 9.244 0.307 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.811 9.148 -1.355 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.413 10.548 0.817 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -2.198 11.375 -0.138 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.055 10.009 -1.877 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.790 12.874 0.217 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -5.001 13.779 -0.698 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.595 11.195 -3.016 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.012 12.836 -2.511 1.00 0.00 H new ATOM 117 N CYS A 9 -2.455 5.046 1.638 1.00 0.00 N ATOM 118 CA CYS A 9 -3.061 3.984 2.443 1.00 0.00 C ATOM 119 C CYS A 9 -2.870 4.259 3.946 1.00 0.00 C ATOM 120 O CYS A 9 -1.728 4.302 4.421 1.00 0.00 O ATOM 121 CB CYS A 9 -2.452 2.625 2.074 1.00 0.00 C ATOM 122 SG CYS A 9 -3.268 1.199 2.862 1.00 0.00 S ATOM 0 H CYS A 9 -1.527 5.329 1.953 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.130 3.963 2.231 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.496 2.502 0.992 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.398 2.625 2.352 1.00 0.00 H new ATOM 128 N PRO A 10 -3.979 4.466 4.724 1.00 0.00 N ATOM 129 CA PRO A 10 -3.889 4.733 6.172 1.00 0.00 C ATOM 130 C PRO A 10 -3.702 3.449 7.008 1.00 0.00 C ATOM 131 O PRO A 10 -3.306 2.409 6.471 1.00 0.00 O ATOM 132 CB PRO A 10 -5.235 5.413 6.466 1.00 0.00 C ATOM 133 CG PRO A 10 -6.192 4.806 5.499 1.00 0.00 C ATOM 134 CD PRO A 10 -5.396 4.484 4.256 1.00 0.00 C ATOM 0 HA PRO A 10 -3.022 5.339 6.436 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -5.549 5.238 7.495 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -5.170 6.493 6.332 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -6.645 3.906 5.914 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -7.005 5.496 5.272 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -5.688 3.523 3.834 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -5.550 5.233 3.479 1.00 0.00 H new ATOM 142 N GLY A 11 -3.988 3.542 8.314 1.00 0.00 N ATOM 143 CA GLY A 11 -3.848 2.400 9.211 1.00 0.00 C ATOM 144 C GLY A 11 -2.511 2.372 9.933 1.00 0.00 C ATOM 145 O GLY A 11 -2.424 1.878 11.063 1.00 0.00 O ATOM 0 H GLY A 11 -4.316 4.395 8.766 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.652 2.423 9.947 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.965 1.479 8.639 1.00 0.00 H new ATOM 149 N GLY A 12 -1.473 2.901 9.276 1.00 0.00 N ATOM 150 CA GLY A 12 -0.136 2.930 9.856 1.00 0.00 C ATOM 151 C GLY A 12 0.741 1.791 9.364 1.00 0.00 C ATOM 152 O GLY A 12 1.467 1.179 10.151 1.00 0.00 O ATOM 0 H GLY A 12 -1.538 3.313 8.345 1.00 0.00 H new ATOM 0 HA2 GLY A 12 0.340 3.880 9.614 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.214 2.880 10.942 1.00 0.00 H new ATOM 156 N LEU A 13 0.667 1.513 8.056 1.00 0.00 N ATOM 157 CA LEU A 13 1.450 0.443 7.431 1.00 0.00 C ATOM 158 C LEU A 13 2.088 0.931 6.115 1.00 0.00 C ATOM 159 O LEU A 13 2.041 2.127 5.812 1.00 0.00 O ATOM 160 CB LEU A 13 0.580 -0.829 7.224 1.00 0.00 C ATOM 161 CG LEU A 13 -0.781 -0.652 6.522 1.00 0.00 C ATOM 162 CD1 LEU A 13 -1.213 -1.964 5.890 1.00 0.00 C ATOM 163 CD2 LEU A 13 -1.851 -0.176 7.501 1.00 0.00 C ATOM 0 H LEU A 13 0.066 2.021 7.406 1.00 0.00 H new ATOM 0 HA LEU A 13 2.264 0.169 8.102 1.00 0.00 H new ATOM 0 HB2 LEU A 13 1.165 -1.547 6.649 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.399 -1.276 8.202 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.664 0.106 5.748 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.175 -1.830 5.396 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.469 -2.277 5.157 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.305 -2.727 6.663 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.799 -0.061 6.976 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.965 -0.909 8.300 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.554 0.782 7.928 1.00 0.00 H new ATOM 175 N CYS A 14 2.684 0.006 5.343 1.00 0.00 N ATOM 176 CA CYS A 14 3.354 0.357 4.087 1.00 0.00 C ATOM 177 C CYS A 14 2.442 0.154 2.879 1.00 0.00 C ATOM 178 O CYS A 14 1.488 -0.629 2.932 1.00 0.00 O ATOM 179 CB CYS A 14 4.633 -0.468 3.923 1.00 0.00 C ATOM 180 SG CYS A 14 5.917 -0.105 5.165 1.00 0.00 S ATOM 0 H CYS A 14 2.713 -0.988 5.570 1.00 0.00 H new ATOM 0 HA CYS A 14 3.608 1.416 4.135 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.379 -1.527 3.977 1.00 0.00 H new ATOM 0 HB3 CYS A 14 5.043 -0.289 2.929 1.00 0.00 H new ATOM 186 N CYS A 15 2.754 0.871 1.793 1.00 0.00 N ATOM 187 CA CYS A 15 1.986 0.796 0.552 1.00 0.00 C ATOM 188 C CYS A 15 2.899 0.490 -0.633 1.00 0.00 C ATOM 189 O CYS A 15 3.904 1.176 -0.846 1.00 0.00 O ATOM 190 CB CYS A 15 1.235 2.112 0.318 1.00 0.00 C ATOM 191 SG CYS A 15 0.274 2.172 -1.233 1.00 0.00 S ATOM 0 H CYS A 15 3.543 1.516 1.753 1.00 0.00 H new ATOM 0 HA CYS A 15 1.262 -0.014 0.643 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.559 2.284 1.156 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.955 2.931 0.316 1.00 0.00 H new ATOM 197 N SER A 16 2.536 -0.549 -1.395 1.00 0.00 N ATOM 198 CA SER A 16 3.298 -0.960 -2.574 1.00 0.00 C ATOM 199 C SER A 16 2.733 -0.308 -3.833 1.00 0.00 C ATOM 200 O SER A 16 1.509 -0.164 -3.970 1.00 0.00 O ATOM 201 CB SER A 16 3.288 -2.485 -2.716 1.00 0.00 C ATOM 202 OG SER A 16 1.966 -2.995 -2.696 1.00 0.00 O ATOM 0 H SER A 16 1.713 -1.122 -1.212 1.00 0.00 H new ATOM 0 HA SER A 16 4.329 -0.630 -2.446 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.776 -2.769 -3.649 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.865 -2.932 -1.906 1.00 0.00 H new ATOM 0 HG SER A 16 1.613 -3.026 -3.610 1.00 0.00 H new ATOM 208 N LYS A 17 3.645 0.048 -4.759 1.00 0.00 N ATOM 209 CA LYS A 17 3.309 0.718 -6.036 1.00 0.00 C ATOM 210 C LYS A 17 2.258 -0.031 -6.870 1.00 0.00 C ATOM 211 O LYS A 17 1.617 0.568 -7.738 1.00 0.00 O ATOM 212 CB LYS A 17 4.576 0.913 -6.876 1.00 0.00 C ATOM 213 CG LYS A 17 5.503 1.999 -6.349 1.00 0.00 C ATOM 214 CD LYS A 17 6.744 2.139 -7.216 1.00 0.00 C ATOM 215 CE LYS A 17 7.672 3.222 -6.688 1.00 0.00 C ATOM 216 NZ LYS A 17 8.893 3.365 -7.528 1.00 0.00 N ATOM 0 H LYS A 17 4.644 -0.122 -4.643 1.00 0.00 H new ATOM 0 HA LYS A 17 2.872 1.679 -5.766 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.122 -0.029 -6.916 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.288 1.159 -7.898 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.971 2.950 -6.317 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.797 1.764 -5.326 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.275 1.188 -7.250 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.450 2.376 -8.238 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.140 4.173 -6.657 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.961 2.985 -5.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.499 4.113 -7.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.415 2.466 -7.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.619 3.617 -8.499 1.00 0.00 H new ATOM 230 N PHE A 18 2.088 -1.334 -6.602 1.00 0.00 N ATOM 231 CA PHE A 18 1.103 -2.162 -7.314 1.00 0.00 C ATOM 232 C PHE A 18 -0.326 -1.882 -6.818 1.00 0.00 C ATOM 233 O PHE A 18 -1.300 -2.385 -7.390 1.00 0.00 O ATOM 234 CB PHE A 18 1.436 -3.649 -7.141 1.00 0.00 C ATOM 235 CG PHE A 18 2.680 -4.083 -7.867 1.00 0.00 C ATOM 236 CD1 PHE A 18 2.611 -4.552 -9.170 1.00 0.00 C ATOM 237 CD2 PHE A 18 3.918 -4.022 -7.246 1.00 0.00 C ATOM 238 CE1 PHE A 18 3.752 -4.951 -9.838 1.00 0.00 C ATOM 239 CE2 PHE A 18 5.063 -4.421 -7.910 1.00 0.00 C ATOM 240 CZ PHE A 18 4.979 -4.886 -9.208 1.00 0.00 C ATOM 0 H PHE A 18 2.622 -1.839 -5.895 1.00 0.00 H new ATOM 0 HA PHE A 18 1.151 -1.904 -8.372 1.00 0.00 H new ATOM 0 HB2 PHE A 18 1.553 -3.864 -6.079 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.594 -4.244 -7.495 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.654 -4.606 -9.668 1.00 0.00 H new ATOM 0 HD2 PHE A 18 3.989 -3.658 -6.231 1.00 0.00 H new ATOM 0 HE1 PHE A 18 3.685 -5.314 -10.853 1.00 0.00 H new ATOM 0 HE2 PHE A 18 6.021 -4.369 -7.415 1.00 0.00 H new ATOM 0 HZ PHE A 18 5.872 -5.198 -9.729 1.00 0.00 H new ATOM 250 N GLY A 19 -0.429 -1.069 -5.755 1.00 0.00 N ATOM 251 CA GLY A 19 -1.717 -0.713 -5.180 1.00 0.00 C ATOM 252 C GLY A 19 -2.114 -1.623 -4.035 1.00 0.00 C ATOM 253 O GLY A 19 -3.251 -2.102 -3.990 1.00 0.00 O ATOM 0 H GLY A 19 0.371 -0.650 -5.282 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.680 0.317 -4.825 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.482 -0.756 -5.956 1.00 0.00 H new ATOM 257 N PHE A 20 -1.173 -1.863 -3.108 1.00 0.00 N ATOM 258 CA PHE A 20 -1.434 -2.739 -1.955 1.00 0.00 C ATOM 259 C PHE A 20 -0.849 -2.168 -0.661 1.00 0.00 C ATOM 260 O PHE A 20 0.018 -1.293 -0.695 1.00 0.00 O ATOM 261 CB PHE A 20 -0.870 -4.147 -2.211 1.00 0.00 C ATOM 262 CG PHE A 20 -1.611 -4.914 -3.272 1.00 0.00 C ATOM 263 CD1 PHE A 20 -2.688 -5.719 -2.939 1.00 0.00 C ATOM 264 CD2 PHE A 20 -1.228 -4.828 -4.601 1.00 0.00 C ATOM 265 CE1 PHE A 20 -3.369 -6.426 -3.913 1.00 0.00 C ATOM 266 CE2 PHE A 20 -1.906 -5.531 -5.579 1.00 0.00 C ATOM 267 CZ PHE A 20 -2.977 -6.332 -5.234 1.00 0.00 C ATOM 0 H PHE A 20 -0.233 -1.467 -3.133 1.00 0.00 H new ATOM 0 HA PHE A 20 -2.515 -2.801 -1.833 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.177 -4.062 -2.502 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -0.897 -4.714 -1.280 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.999 -5.795 -1.908 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -0.390 -4.204 -4.876 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -4.207 -7.051 -3.641 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.599 -5.454 -6.612 1.00 0.00 H new ATOM 0 HZ PHE A 20 -3.507 -6.884 -5.996 1.00 0.00 H new ATOM 277 N CYS A 21 -1.342 -2.678 0.476 1.00 0.00 N ATOM 278 CA CYS A 21 -0.887 -2.244 1.797 1.00 0.00 C ATOM 279 C CYS A 21 -0.379 -3.434 2.611 1.00 0.00 C ATOM 280 O CYS A 21 -0.834 -4.566 2.411 1.00 0.00 O ATOM 281 CB CYS A 21 -2.028 -1.551 2.547 1.00 0.00 C ATOM 282 SG CYS A 21 -2.937 -0.321 1.557 1.00 0.00 S ATOM 0 H CYS A 21 -2.063 -3.399 0.503 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.067 -1.539 1.662 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.729 -2.308 2.898 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.621 -1.060 3.431 1.00 0.00 H new ATOM 288 N GLY A 22 0.562 -3.172 3.529 1.00 0.00 N ATOM 289 CA GLY A 22 1.118 -4.230 4.362 1.00 0.00 C ATOM 290 C GLY A 22 2.229 -3.741 5.271 1.00 0.00 C ATOM 291 O GLY A 22 2.882 -2.738 4.971 1.00 0.00 O ATOM 0 H GLY A 22 0.946 -2.244 3.707 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.323 -4.664 4.969 1.00 0.00 H new ATOM 0 HA3 GLY A 22 1.501 -5.025 3.723 1.00 0.00 H new ATOM 295 N SER A 23 2.436 -4.456 6.379 1.00 0.00 N ATOM 296 CA SER A 23 3.470 -4.107 7.351 1.00 0.00 C ATOM 297 C SER A 23 4.598 -5.138 7.338 1.00 0.00 C ATOM 298 O SER A 23 4.354 -6.332 7.135 1.00 0.00 O ATOM 299 CB SER A 23 2.865 -4.005 8.754 1.00 0.00 C ATOM 300 OG SER A 23 3.791 -3.452 9.677 1.00 0.00 O ATOM 0 H SER A 23 1.896 -5.286 6.625 1.00 0.00 H new ATOM 0 HA SER A 23 3.887 -3.139 7.074 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.968 -3.387 8.721 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.558 -4.995 9.093 1.00 0.00 H new ATOM 0 HG SER A 23 3.376 -3.398 10.563 1.00 0.00 H new ATOM 306 N GLY A 24 5.826 -4.659 7.557 1.00 0.00 N ATOM 307 CA GLY A 24 6.992 -5.533 7.573 1.00 0.00 C ATOM 308 C GLY A 24 7.784 -5.488 6.267 1.00 0.00 C ATOM 309 O GLY A 24 7.411 -4.740 5.358 1.00 0.00 O ATOM 0 H GLY A 24 6.033 -3.674 7.725 1.00 0.00 H new ATOM 0 HA2 GLY A 24 7.644 -5.246 8.398 1.00 0.00 H new ATOM 0 HA3 GLY A 24 6.670 -6.557 7.762 1.00 0.00 H new ATOM 313 N PRO A 25 8.893 -6.282 6.131 1.00 0.00 N ATOM 314 CA PRO A 25 9.719 -6.305 4.909 1.00 0.00 C ATOM 315 C PRO A 25 9.065 -7.108 3.771 1.00 0.00 C ATOM 316 O PRO A 25 9.597 -8.127 3.310 1.00 0.00 O ATOM 317 CB PRO A 25 11.041 -6.961 5.371 1.00 0.00 C ATOM 318 CG PRO A 25 10.915 -7.153 6.850 1.00 0.00 C ATOM 319 CD PRO A 25 9.446 -7.204 7.141 1.00 0.00 C ATOM 0 HA PRO A 25 9.859 -5.307 4.493 1.00 0.00 H new ATOM 0 HB2 PRO A 25 11.200 -7.914 4.867 1.00 0.00 H new ATOM 0 HB3 PRO A 25 11.895 -6.327 5.132 1.00 0.00 H new ATOM 0 HG2 PRO A 25 11.407 -8.073 7.166 1.00 0.00 H new ATOM 0 HG3 PRO A 25 11.391 -6.335 7.391 1.00 0.00 H new ATOM 0 HD2 PRO A 25 9.045 -8.212 7.034 1.00 0.00 H new ATOM 0 HD3 PRO A 25 9.221 -6.877 8.156 1.00 0.00 H new ATOM 327 N ALA A 26 7.899 -6.624 3.328 1.00 0.00 N ATOM 328 CA ALA A 26 7.136 -7.258 2.249 1.00 0.00 C ATOM 329 C ALA A 26 6.523 -6.194 1.344 1.00 0.00 C ATOM 330 O ALA A 26 6.596 -6.292 0.115 1.00 0.00 O ATOM 331 CB ALA A 26 6.053 -8.177 2.813 1.00 0.00 C ATOM 0 H ALA A 26 7.460 -5.785 3.706 1.00 0.00 H new ATOM 0 HA ALA A 26 7.818 -7.869 1.657 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.501 -8.635 1.992 1.00 0.00 H new ATOM 0 HB2 ALA A 26 6.516 -8.956 3.419 1.00 0.00 H new ATOM 0 HB3 ALA A 26 5.368 -7.596 3.431 1.00 0.00 H new ATOM 337 N TYR A 27 5.918 -5.184 1.975 1.00 0.00 N ATOM 338 CA TYR A 27 5.299 -4.066 1.265 1.00 0.00 C ATOM 339 C TYR A 27 6.053 -2.766 1.567 1.00 0.00 C ATOM 340 O TYR A 27 5.728 -1.706 1.020 1.00 0.00 O ATOM 341 CB TYR A 27 3.824 -3.929 1.665 1.00 0.00 C ATOM 342 CG TYR A 27 2.957 -5.093 1.226 1.00 0.00 C ATOM 343 CD1 TYR A 27 2.281 -5.062 0.012 1.00 0.00 C ATOM 344 CD2 TYR A 27 2.819 -6.221 2.026 1.00 0.00 C ATOM 345 CE1 TYR A 27 1.491 -6.123 -0.391 1.00 0.00 C ATOM 346 CE2 TYR A 27 2.032 -7.285 1.629 1.00 0.00 C ATOM 347 CZ TYR A 27 1.370 -7.231 0.421 1.00 0.00 C ATOM 348 OH TYR A 27 0.585 -8.288 0.023 1.00 0.00 O ATOM 0 H TYR A 27 5.845 -5.120 2.990 1.00 0.00 H new ATOM 0 HA TYR A 27 5.351 -4.262 0.194 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.759 -3.829 2.748 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.425 -3.010 1.236 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.374 -4.196 -0.626 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.335 -6.267 2.973 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.971 -6.084 -1.337 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.936 -8.155 2.262 1.00 0.00 H new ATOM 0 HH TYR A 27 0.608 -8.989 0.708 1.00 0.00 H new ATOM 358 N CYS A 28 7.071 -2.868 2.438 1.00 0.00 N ATOM 359 CA CYS A 28 7.886 -1.722 2.834 1.00 0.00 C ATOM 360 C CYS A 28 9.146 -1.604 1.973 1.00 0.00 C ATOM 361 O CYS A 28 9.523 -0.501 1.566 1.00 0.00 O ATOM 362 CB CYS A 28 8.267 -1.828 4.313 1.00 0.00 C ATOM 363 SG CYS A 28 6.842 -1.890 5.446 1.00 0.00 S ATOM 0 H CYS A 28 7.346 -3.744 2.881 1.00 0.00 H new ATOM 0 HA CYS A 28 7.290 -0.822 2.680 1.00 0.00 H new ATOM 0 HB2 CYS A 28 8.872 -2.723 4.458 1.00 0.00 H new ATOM 0 HB3 CYS A 28 8.891 -0.975 4.578 1.00 0.00 H new ATOM 369 N GLY A 29 9.789 -2.749 1.701 1.00 0.00 N ATOM 370 CA GLY A 29 10.999 -2.769 0.893 1.00 0.00 C ATOM 371 C GLY A 29 11.206 -4.096 0.191 1.00 0.00 C ATOM 372 O GLY A 29 11.740 -5.038 0.785 1.00 0.00 O ATOM 0 H GLY A 29 9.486 -3.665 2.031 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.949 -1.973 0.150 1.00 0.00 H new ATOM 0 HA3 GLY A 29 11.860 -2.559 1.528 1.00 0.00 H new ATOM 376 N GLY A 30 10.783 -4.162 -1.076 1.00 0.00 N ATOM 377 CA GLY A 30 10.924 -5.379 -1.861 1.00 0.00 C ATOM 378 C GLY A 30 9.831 -5.528 -2.901 1.00 0.00 C ATOM 379 O GLY A 30 8.783 -6.129 -2.580 1.00 0.00 O ATOM 380 OXT GLY A 30 10.023 -5.046 -4.037 1.00 0.00 O ATOM 0 H GLY A 30 10.343 -3.387 -1.572 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.895 -5.378 -2.356 1.00 0.00 H new ATOM 0 HA3 GLY A 30 10.907 -6.241 -1.195 1.00 0.00 H new TER 384 GLY A 30