USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -150:sc= -1.07 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 -7.933 -7.197 3.171 1.00 0.00 N ATOM 2 CA ALA A 1 -7.415 -6.112 4.044 1.00 0.00 C ATOM 3 C ALA A 1 -6.014 -5.687 3.618 1.00 0.00 C ATOM 4 O ALA A 1 -5.136 -6.533 3.415 1.00 0.00 O ATOM 5 CB ALA A 1 -7.410 -6.563 5.498 1.00 0.00 C ATOM 0 H1 ALA A 1 -8.888 -7.467 3.483 1.00 0.00 H new ATOM 0 H2 ALA A 1 -7.972 -6.862 2.187 1.00 0.00 H new ATOM 0 H3 ALA A 1 -7.303 -8.022 3.231 1.00 0.00 H new ATOM 0 HA ALA A 1 -8.075 -5.251 3.942 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -7.028 -5.759 6.127 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -8.426 -6.813 5.805 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -6.773 -7.441 5.605 1.00 0.00 H new ATOM 13 N GLY A 2 -5.817 -4.371 3.486 1.00 0.00 N ATOM 14 CA GLY A 2 -4.526 -3.832 3.084 1.00 0.00 C ATOM 15 C GLY A 2 -4.484 -3.455 1.616 1.00 0.00 C ATOM 16 O GLY A 2 -3.819 -4.124 0.819 1.00 0.00 O ATOM 0 H GLY A 2 -6.536 -3.667 3.652 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -4.299 -2.953 3.688 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -3.749 -4.569 3.289 1.00 0.00 H new ATOM 20 N GLU A 3 -5.198 -2.381 1.265 1.00 0.00 N ATOM 21 CA GLU A 3 -5.256 -1.898 -0.117 1.00 0.00 C ATOM 22 C GLU A 3 -4.922 -0.410 -0.187 1.00 0.00 C ATOM 23 O GLU A 3 -5.256 0.350 0.727 1.00 0.00 O ATOM 24 CB GLU A 3 -6.644 -2.148 -0.717 1.00 0.00 C ATOM 25 CG GLU A 3 -6.928 -3.612 -1.023 1.00 0.00 C ATOM 26 CD GLU A 3 -8.311 -3.827 -1.605 1.00 0.00 C ATOM 27 OE1 GLU A 3 -9.268 -3.995 -0.819 1.00 0.00 O ATOM 28 OE2 GLU A 3 -8.439 -3.828 -2.848 1.00 0.00 O ATOM 0 H GLU A 3 -5.746 -1.827 1.923 1.00 0.00 H new ATOM 0 HA GLU A 3 -4.515 -2.450 -0.696 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -7.400 -1.778 -0.025 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -6.742 -1.569 -1.635 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -6.181 -3.985 -1.724 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -6.827 -4.197 -0.109 1.00 0.00 H new ATOM 35 N CYS A 4 -4.262 -0.011 -1.279 1.00 0.00 N ATOM 36 CA CYS A 4 -3.874 1.385 -1.491 1.00 0.00 C ATOM 37 C CYS A 4 -4.863 2.097 -2.409 1.00 0.00 C ATOM 38 O CYS A 4 -5.205 1.586 -3.479 1.00 0.00 O ATOM 39 CB CYS A 4 -2.468 1.463 -2.091 1.00 0.00 C ATOM 40 SG CYS A 4 -1.125 1.108 -0.913 1.00 0.00 S ATOM 0 H CYS A 4 -3.985 -0.640 -2.033 1.00 0.00 H new ATOM 0 HA CYS A 4 -3.880 1.883 -0.521 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.401 0.760 -2.921 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.318 2.460 -2.505 1.00 0.00 H new ATOM 46 N VAL A 5 -5.313 3.279 -1.975 1.00 0.00 N ATOM 47 CA VAL A 5 -6.258 4.087 -2.750 1.00 0.00 C ATOM 48 C VAL A 5 -5.498 5.223 -3.452 1.00 0.00 C ATOM 49 O VAL A 5 -5.239 6.277 -2.860 1.00 0.00 O ATOM 50 CB VAL A 5 -7.410 4.669 -1.865 1.00 0.00 C ATOM 51 CG1 VAL A 5 -8.558 5.199 -2.723 1.00 0.00 C ATOM 52 CG2 VAL A 5 -7.941 3.629 -0.881 1.00 0.00 C ATOM 0 H VAL A 5 -5.036 3.698 -1.087 1.00 0.00 H new ATOM 0 HA VAL A 5 -6.726 3.438 -3.490 1.00 0.00 H new ATOM 0 HB VAL A 5 -6.984 5.497 -1.299 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -9.341 5.596 -2.077 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -8.189 5.991 -3.375 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -8.963 4.389 -3.329 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -8.740 4.068 -0.283 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -8.329 2.772 -1.432 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -7.134 3.303 -0.225 1.00 0.00 H new ATOM 62 N ARG A 6 -5.125 4.979 -4.726 1.00 0.00 N ATOM 63 CA ARG A 6 -4.374 5.947 -5.568 1.00 0.00 C ATOM 64 C ARG A 6 -3.026 6.352 -4.935 1.00 0.00 C ATOM 65 O ARG A 6 -2.473 7.420 -5.234 1.00 0.00 O ATOM 66 CB ARG A 6 -5.228 7.195 -5.881 1.00 0.00 C ATOM 67 CG ARG A 6 -6.357 6.936 -6.866 1.00 0.00 C ATOM 68 CD ARG A 6 -7.144 8.203 -7.159 1.00 0.00 C ATOM 69 NE ARG A 6 -8.217 7.971 -8.132 1.00 0.00 N ATOM 70 CZ ARG A 6 -8.950 8.937 -8.706 1.00 0.00 C ATOM 71 NH1 ARG A 6 -8.744 10.221 -8.419 1.00 0.00 N ATOM 72 NH2 ARG A 6 -9.897 8.611 -9.576 1.00 0.00 N ATOM 0 H ARG A 6 -5.335 4.103 -5.205 1.00 0.00 H new ATOM 0 HA ARG A 6 -4.150 5.439 -6.506 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -5.650 7.577 -4.952 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -4.581 7.975 -6.282 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.947 6.539 -7.794 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -7.026 6.176 -6.462 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.571 8.587 -6.233 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -6.469 8.969 -7.540 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.420 7.006 -8.391 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -8.018 10.485 -7.752 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -9.312 10.941 -8.866 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -10.064 7.631 -9.805 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -10.458 9.340 -10.016 1.00 0.00 H new ATOM 86 N GLY A 7 -2.498 5.467 -4.078 1.00 0.00 N ATOM 87 CA GLY A 7 -1.229 5.713 -3.400 1.00 0.00 C ATOM 88 C GLY A 7 -1.391 6.483 -2.099 1.00 0.00 C ATOM 89 O GLY A 7 -0.665 7.453 -1.857 1.00 0.00 O ATOM 0 H GLY A 7 -2.934 4.576 -3.841 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.743 4.760 -3.194 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.569 6.270 -4.066 1.00 0.00 H new ATOM 93 N ARG A 8 -2.345 6.049 -1.264 1.00 0.00 N ATOM 94 CA ARG A 8 -2.611 6.701 0.022 1.00 0.00 C ATOM 95 C ARG A 8 -2.745 5.674 1.148 1.00 0.00 C ATOM 96 O ARG A 8 -3.624 4.806 1.113 1.00 0.00 O ATOM 97 CB ARG A 8 -3.883 7.559 -0.057 1.00 0.00 C ATOM 98 CG ARG A 8 -3.714 8.835 -0.870 1.00 0.00 C ATOM 99 CD ARG A 8 -4.994 9.655 -0.893 1.00 0.00 C ATOM 100 NE ARG A 8 -4.849 10.878 -1.689 1.00 0.00 N ATOM 101 CZ ARG A 8 -5.844 11.735 -1.962 1.00 0.00 C ATOM 102 NH1 ARG A 8 -7.078 11.524 -1.508 1.00 0.00 N ATOM 103 NH2 ARG A 8 -5.597 12.813 -2.693 1.00 0.00 N ATOM 0 H ARG A 8 -2.945 5.248 -1.458 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.761 7.346 0.245 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -4.685 6.964 -0.494 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.196 7.822 0.953 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.906 9.432 -0.448 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -3.424 8.582 -1.890 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -5.804 9.051 -1.301 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -5.275 9.918 0.127 1.00 0.00 H new ATOM 0 HE ARG A 8 -3.924 11.093 -2.062 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.279 10.699 -0.942 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.822 12.187 -1.726 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -4.655 12.986 -3.044 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.349 13.469 -2.905 1.00 0.00 H new ATOM 117 N CYS A 9 -1.851 5.783 2.139 1.00 0.00 N ATOM 118 CA CYS A 9 -1.840 4.888 3.302 1.00 0.00 C ATOM 119 C CYS A 9 -1.503 5.668 4.582 1.00 0.00 C ATOM 120 O CYS A 9 -0.803 6.683 4.511 1.00 0.00 O ATOM 121 CB CYS A 9 -0.831 3.750 3.104 1.00 0.00 C ATOM 122 SG CYS A 9 -1.390 2.450 1.956 1.00 0.00 S ATOM 0 H CYS A 9 -1.118 6.492 2.157 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.836 4.458 3.403 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.105 4.169 2.733 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.616 3.297 4.072 1.00 0.00 H new ATOM 128 N PRO A 10 -1.991 5.211 5.781 1.00 0.00 N ATOM 129 CA PRO A 10 -1.720 5.899 7.063 1.00 0.00 C ATOM 130 C PRO A 10 -0.251 5.767 7.520 1.00 0.00 C ATOM 131 O PRO A 10 0.631 5.493 6.700 1.00 0.00 O ATOM 132 CB PRO A 10 -2.684 5.202 8.041 1.00 0.00 C ATOM 133 CG PRO A 10 -2.891 3.844 7.474 1.00 0.00 C ATOM 134 CD PRO A 10 -2.849 4.011 5.980 1.00 0.00 C ATOM 0 HA PRO A 10 -1.873 6.976 6.993 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -2.260 5.151 9.044 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -3.626 5.744 8.121 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -2.115 3.157 7.812 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -3.847 3.428 7.794 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -2.428 3.133 5.491 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -3.846 4.159 5.566 1.00 0.00 H new ATOM 142 N GLY A 11 -0.009 5.967 8.823 1.00 0.00 N ATOM 143 CA GLY A 11 1.339 5.878 9.370 1.00 0.00 C ATOM 144 C GLY A 11 1.567 4.610 10.174 1.00 0.00 C ATOM 145 O GLY A 11 2.254 4.639 11.199 1.00 0.00 O ATOM 0 H GLY A 11 -0.730 6.190 9.510 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.060 5.920 8.554 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.526 6.744 10.005 1.00 0.00 H new ATOM 149 N GLY A 12 0.986 3.501 9.703 1.00 0.00 N ATOM 150 CA GLY A 12 1.129 2.218 10.377 1.00 0.00 C ATOM 151 C GLY A 12 1.732 1.153 9.479 1.00 0.00 C ATOM 152 O GLY A 12 2.614 0.402 9.909 1.00 0.00 O ATOM 0 H GLY A 12 0.414 3.472 8.859 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.757 2.343 11.259 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.152 1.884 10.726 1.00 0.00 H new ATOM 156 N LEU A 13 1.251 1.092 8.234 1.00 0.00 N ATOM 157 CA LEU A 13 1.731 0.118 7.253 1.00 0.00 C ATOM 158 C LEU A 13 2.356 0.827 6.036 1.00 0.00 C ATOM 159 O LEU A 13 2.379 2.061 5.979 1.00 0.00 O ATOM 160 CB LEU A 13 0.587 -0.845 6.840 1.00 0.00 C ATOM 161 CG LEU A 13 -0.672 -0.216 6.212 1.00 0.00 C ATOM 162 CD1 LEU A 13 -1.397 -1.241 5.355 1.00 0.00 C ATOM 163 CD2 LEU A 13 -1.616 0.323 7.283 1.00 0.00 C ATOM 0 H LEU A 13 0.523 1.713 7.881 1.00 0.00 H new ATOM 0 HA LEU A 13 2.516 -0.483 7.712 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.993 -1.567 6.132 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.280 -1.404 7.724 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.353 0.619 5.588 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.285 -0.786 4.916 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.735 -1.584 4.560 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.692 -2.089 5.973 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.494 0.760 6.808 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.926 -0.491 7.938 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.103 1.086 7.869 1.00 0.00 H new ATOM 175 N CYS A 14 2.857 0.040 5.073 1.00 0.00 N ATOM 176 CA CYS A 14 3.500 0.584 3.875 1.00 0.00 C ATOM 177 C CYS A 14 2.644 0.358 2.631 1.00 0.00 C ATOM 178 O CYS A 14 1.869 -0.600 2.567 1.00 0.00 O ATOM 179 CB CYS A 14 4.876 -0.056 3.678 1.00 0.00 C ATOM 180 SG CYS A 14 6.013 0.176 5.083 1.00 0.00 S ATOM 0 H CYS A 14 2.827 -0.979 5.104 1.00 0.00 H new ATOM 0 HA CYS A 14 3.615 1.658 4.019 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.746 -1.124 3.502 1.00 0.00 H new ATOM 0 HB3 CYS A 14 5.334 0.361 2.781 1.00 0.00 H new ATOM 186 N CYS A 15 2.803 1.250 1.645 1.00 0.00 N ATOM 187 CA CYS A 15 2.054 1.171 0.392 1.00 0.00 C ATOM 188 C CYS A 15 2.964 0.779 -0.770 1.00 0.00 C ATOM 189 O CYS A 15 4.014 1.395 -0.980 1.00 0.00 O ATOM 190 CB CYS A 15 1.376 2.511 0.098 1.00 0.00 C ATOM 191 SG CYS A 15 0.288 2.495 -1.367 1.00 0.00 S ATOM 0 H CYS A 15 3.449 2.038 1.695 1.00 0.00 H new ATOM 0 HA CYS A 15 1.292 0.400 0.502 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.790 2.807 0.968 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.145 3.271 -0.043 1.00 0.00 H new ATOM 197 N SER A 16 2.547 -0.252 -1.515 1.00 0.00 N ATOM 198 CA SER A 16 3.300 -0.737 -2.671 1.00 0.00 C ATOM 199 C SER A 16 2.760 -0.122 -3.957 1.00 0.00 C ATOM 200 O SER A 16 1.538 -0.029 -4.141 1.00 0.00 O ATOM 201 CB SER A 16 3.237 -2.263 -2.752 1.00 0.00 C ATOM 202 OG SER A 16 3.959 -2.858 -1.689 1.00 0.00 O ATOM 0 H SER A 16 1.686 -0.767 -1.333 1.00 0.00 H new ATOM 0 HA SER A 16 4.341 -0.437 -2.550 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.198 -2.590 -2.718 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.645 -2.597 -3.706 1.00 0.00 H new ATOM 0 HG SER A 16 4.314 -3.724 -1.979 1.00 0.00 H new ATOM 208 N LYS A 17 3.691 0.263 -4.852 1.00 0.00 N ATOM 209 CA LYS A 17 3.374 0.906 -6.148 1.00 0.00 C ATOM 210 C LYS A 17 2.388 0.102 -7.009 1.00 0.00 C ATOM 211 O LYS A 17 1.730 0.667 -7.887 1.00 0.00 O ATOM 212 CB LYS A 17 4.661 1.147 -6.944 1.00 0.00 C ATOM 213 CG LYS A 17 5.510 2.290 -6.409 1.00 0.00 C ATOM 214 CD LYS A 17 6.755 2.501 -7.254 1.00 0.00 C ATOM 215 CE LYS A 17 7.590 3.663 -6.739 1.00 0.00 C ATOM 216 NZ LYS A 17 8.803 3.888 -7.573 1.00 0.00 N ATOM 0 H LYS A 17 4.691 0.137 -4.697 1.00 0.00 H new ATOM 0 HA LYS A 17 2.887 1.851 -5.906 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.255 0.233 -6.941 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.401 1.355 -7.982 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.920 3.206 -6.393 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.799 2.079 -5.379 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.356 1.591 -7.252 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.466 2.690 -8.288 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.984 4.569 -6.728 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.889 3.467 -5.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.345 4.688 -7.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.395 3.033 -7.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.518 4.100 -8.550 1.00 0.00 H new ATOM 230 N PHE A 18 2.293 -1.211 -6.752 1.00 0.00 N ATOM 231 CA PHE A 18 1.376 -2.094 -7.488 1.00 0.00 C ATOM 232 C PHE A 18 -0.076 -1.908 -7.015 1.00 0.00 C ATOM 233 O PHE A 18 -1.007 -2.466 -7.606 1.00 0.00 O ATOM 234 CB PHE A 18 1.799 -3.559 -7.317 1.00 0.00 C ATOM 235 CG PHE A 18 3.087 -3.905 -8.012 1.00 0.00 C ATOM 236 CD1 PHE A 18 3.080 -4.381 -9.314 1.00 0.00 C ATOM 237 CD2 PHE A 18 4.303 -3.755 -7.364 1.00 0.00 C ATOM 238 CE1 PHE A 18 4.262 -4.699 -9.956 1.00 0.00 C ATOM 239 CE2 PHE A 18 5.488 -4.072 -8.000 1.00 0.00 C ATOM 240 CZ PHE A 18 5.467 -4.545 -9.298 1.00 0.00 C ATOM 0 H PHE A 18 2.843 -1.687 -6.036 1.00 0.00 H new ATOM 0 HA PHE A 18 1.427 -1.826 -8.543 1.00 0.00 H new ATOM 0 HB2 PHE A 18 1.901 -3.776 -6.254 1.00 0.00 H new ATOM 0 HB3 PHE A 18 1.007 -4.203 -7.699 1.00 0.00 H new ATOM 0 HD1 PHE A 18 2.141 -4.505 -9.832 1.00 0.00 H new ATOM 0 HD2 PHE A 18 4.325 -3.386 -6.349 1.00 0.00 H new ATOM 0 HE1 PHE A 18 4.244 -5.068 -10.971 1.00 0.00 H new ATOM 0 HE2 PHE A 18 6.429 -3.950 -7.484 1.00 0.00 H new ATOM 0 HZ PHE A 18 6.392 -4.794 -9.798 1.00 0.00 H new ATOM 250 N GLY A 19 -0.245 -1.110 -5.949 1.00 0.00 N ATOM 251 CA GLY A 19 -1.560 -0.839 -5.390 1.00 0.00 C ATOM 252 C GLY A 19 -1.912 -1.778 -4.252 1.00 0.00 C ATOM 253 O GLY A 19 -3.035 -2.287 -4.194 1.00 0.00 O ATOM 0 H GLY A 19 0.521 -0.644 -5.462 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.594 0.190 -5.032 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.311 -0.928 -6.175 1.00 0.00 H new ATOM 257 N PHE A 20 -0.949 -2.008 -3.343 1.00 0.00 N ATOM 258 CA PHE A 20 -1.166 -2.910 -2.200 1.00 0.00 C ATOM 259 C PHE A 20 -0.472 -2.392 -0.943 1.00 0.00 C ATOM 260 O PHE A 20 0.742 -2.174 -0.940 1.00 0.00 O ATOM 261 CB PHE A 20 -0.669 -4.330 -2.516 1.00 0.00 C ATOM 262 CG PHE A 20 -1.466 -5.035 -3.580 1.00 0.00 C ATOM 263 CD1 PHE A 20 -2.593 -5.771 -3.249 1.00 0.00 C ATOM 264 CD2 PHE A 20 -1.086 -4.961 -4.911 1.00 0.00 C ATOM 265 CE1 PHE A 20 -3.325 -6.420 -4.225 1.00 0.00 C ATOM 266 CE2 PHE A 20 -1.815 -5.607 -5.891 1.00 0.00 C ATOM 267 CZ PHE A 20 -2.936 -6.338 -5.548 1.00 0.00 C ATOM 0 H PHE A 20 -0.021 -1.586 -3.377 1.00 0.00 H new ATOM 0 HA PHE A 20 -2.240 -2.943 -2.016 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.373 -4.277 -2.832 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -0.695 -4.925 -1.603 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.903 -5.838 -2.216 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -0.210 -4.392 -5.185 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -4.201 -6.991 -3.954 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.509 -5.541 -6.925 1.00 0.00 H new ATOM 0 HZ PHE A 20 -3.507 -6.844 -6.312 1.00 0.00 H new ATOM 277 N CYS A 21 -1.258 -2.211 0.122 1.00 0.00 N ATOM 278 CA CYS A 21 -0.740 -1.722 1.398 1.00 0.00 C ATOM 279 C CYS A 21 -0.671 -2.853 2.420 1.00 0.00 C ATOM 280 O CYS A 21 -1.570 -3.697 2.480 1.00 0.00 O ATOM 281 CB CYS A 21 -1.618 -0.582 1.921 1.00 0.00 C ATOM 282 SG CYS A 21 -0.698 0.731 2.790 1.00 0.00 S ATOM 0 H CYS A 21 -2.261 -2.398 0.123 1.00 0.00 H new ATOM 0 HA CYS A 21 0.270 -1.343 1.240 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.157 -0.139 1.083 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.366 -0.995 2.598 1.00 0.00 H new ATOM 288 N GLY A 22 0.405 -2.859 3.216 1.00 0.00 N ATOM 289 CA GLY A 22 0.594 -3.888 4.229 1.00 0.00 C ATOM 290 C GLY A 22 1.753 -3.586 5.160 1.00 0.00 C ATOM 291 O GLY A 22 2.560 -2.693 4.885 1.00 0.00 O ATOM 0 H GLY A 22 1.151 -2.164 3.174 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.320 -3.989 4.814 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.766 -4.847 3.740 1.00 0.00 H new ATOM 295 N SER A 23 1.836 -4.342 6.258 1.00 0.00 N ATOM 296 CA SER A 23 2.893 -4.161 7.252 1.00 0.00 C ATOM 297 C SER A 23 3.940 -5.269 7.159 1.00 0.00 C ATOM 298 O SER A 23 3.629 -6.396 6.762 1.00 0.00 O ATOM 299 CB SER A 23 2.295 -4.120 8.661 1.00 0.00 C ATOM 300 OG SER A 23 1.479 -5.254 8.908 1.00 0.00 O ATOM 0 H SER A 23 1.178 -5.089 6.480 1.00 0.00 H new ATOM 0 HA SER A 23 3.387 -3.212 7.045 1.00 0.00 H new ATOM 0 HB2 SER A 23 3.097 -4.079 9.398 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.705 -3.212 8.782 1.00 0.00 H new ATOM 0 HG SER A 23 1.112 -5.202 9.815 1.00 0.00 H new ATOM 306 N GLY A 24 5.179 -4.929 7.531 1.00 0.00 N ATOM 307 CA GLY A 24 6.278 -5.885 7.498 1.00 0.00 C ATOM 308 C GLY A 24 7.206 -5.683 6.299 1.00 0.00 C ATOM 309 O GLY A 24 6.928 -4.821 5.458 1.00 0.00 O ATOM 0 H GLY A 24 5.440 -3.999 7.857 1.00 0.00 H new ATOM 0 HA2 GLY A 24 6.857 -5.798 8.418 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.873 -6.896 7.471 1.00 0.00 H new ATOM 313 N PRO A 25 8.327 -6.464 6.181 1.00 0.00 N ATOM 314 CA PRO A 25 9.276 -6.340 5.060 1.00 0.00 C ATOM 315 C PRO A 25 8.764 -7.024 3.781 1.00 0.00 C ATOM 316 O PRO A 25 9.356 -7.990 3.282 1.00 0.00 O ATOM 317 CB PRO A 25 10.560 -7.023 5.587 1.00 0.00 C ATOM 318 CG PRO A 25 10.270 -7.421 7.001 1.00 0.00 C ATOM 319 CD PRO A 25 8.778 -7.511 7.118 1.00 0.00 C ATOM 0 HA PRO A 25 9.433 -5.301 4.771 1.00 0.00 H new ATOM 0 HB2 PRO A 25 10.815 -7.893 4.982 1.00 0.00 H new ATOM 0 HB3 PRO A 25 11.410 -6.343 5.541 1.00 0.00 H new ATOM 0 HG2 PRO A 25 10.737 -8.377 7.239 1.00 0.00 H new ATOM 0 HG3 PRO A 25 10.671 -6.688 7.701 1.00 0.00 H new ATOM 0 HD2 PRO A 25 8.406 -8.496 6.837 1.00 0.00 H new ATOM 0 HD3 PRO A 25 8.437 -7.321 8.136 1.00 0.00 H new ATOM 327 N ALA A 26 7.650 -6.498 3.261 1.00 0.00 N ATOM 328 CA ALA A 26 7.019 -7.025 2.048 1.00 0.00 C ATOM 329 C ALA A 26 6.510 -5.879 1.180 1.00 0.00 C ATOM 330 O ALA A 26 6.758 -5.844 -0.029 1.00 0.00 O ATOM 331 CB ALA A 26 5.884 -7.986 2.398 1.00 0.00 C ATOM 0 H ALA A 26 7.163 -5.699 3.667 1.00 0.00 H new ATOM 0 HA ALA A 26 7.766 -7.583 1.484 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.431 -8.364 1.481 1.00 0.00 H new ATOM 0 HB2 ALA A 26 6.279 -8.820 2.978 1.00 0.00 H new ATOM 0 HB3 ALA A 26 5.131 -7.461 2.985 1.00 0.00 H new ATOM 337 N TYR A 27 5.795 -4.947 1.817 1.00 0.00 N ATOM 338 CA TYR A 27 5.254 -3.770 1.141 1.00 0.00 C ATOM 339 C TYR A 27 6.069 -2.528 1.517 1.00 0.00 C ATOM 340 O TYR A 27 5.830 -1.434 0.995 1.00 0.00 O ATOM 341 CB TYR A 27 3.774 -3.567 1.508 1.00 0.00 C ATOM 342 CG TYR A 27 2.883 -4.746 1.163 1.00 0.00 C ATOM 343 CD1 TYR A 27 2.540 -5.682 2.130 1.00 0.00 C ATOM 344 CD2 TYR A 27 2.391 -4.924 -0.125 1.00 0.00 C ATOM 345 CE1 TYR A 27 1.735 -6.763 1.824 1.00 0.00 C ATOM 346 CE2 TYR A 27 1.585 -6.001 -0.438 1.00 0.00 C ATOM 347 CZ TYR A 27 1.260 -6.917 0.539 1.00 0.00 C ATOM 348 OH TYR A 27 0.458 -7.992 0.230 1.00 0.00 O ATOM 0 H TYR A 27 5.577 -4.989 2.813 1.00 0.00 H new ATOM 0 HA TYR A 27 5.322 -3.926 0.064 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.700 -3.370 2.577 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.401 -2.681 0.994 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.909 -5.563 3.138 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.643 -4.208 -0.893 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.479 -7.483 2.587 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.211 -6.125 -1.444 1.00 0.00 H new ATOM 0 HH TYR A 27 0.208 -7.952 -0.717 1.00 0.00 H new ATOM 358 N CYS A 28 7.041 -2.722 2.423 1.00 0.00 N ATOM 359 CA CYS A 28 7.906 -1.644 2.893 1.00 0.00 C ATOM 360 C CYS A 28 9.217 -1.590 2.101 1.00 0.00 C ATOM 361 O CYS A 28 9.670 -0.507 1.721 1.00 0.00 O ATOM 362 CB CYS A 28 8.198 -1.810 4.386 1.00 0.00 C ATOM 363 SG CYS A 28 6.721 -1.691 5.448 1.00 0.00 S ATOM 0 H CYS A 28 7.243 -3.628 2.845 1.00 0.00 H new ATOM 0 HA CYS A 28 7.380 -0.703 2.734 1.00 0.00 H new ATOM 0 HB2 CYS A 28 8.672 -2.778 4.548 1.00 0.00 H new ATOM 0 HB3 CYS A 28 8.915 -1.049 4.692 1.00 0.00 H new ATOM 369 N GLY A 29 9.815 -2.766 1.862 1.00 0.00 N ATOM 370 CA GLY A 29 11.064 -2.846 1.120 1.00 0.00 C ATOM 371 C GLY A 29 12.238 -3.232 2.000 1.00 0.00 C ATOM 372 O GLY A 29 12.557 -4.419 2.128 1.00 0.00 O ATOM 0 H GLY A 29 9.450 -3.666 2.173 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.960 -3.576 0.317 1.00 0.00 H new ATOM 0 HA3 GLY A 29 11.267 -1.883 0.651 1.00 0.00 H new ATOM 376 N GLY A 30 12.877 -2.224 2.602 1.00 0.00 N ATOM 377 CA GLY A 30 14.020 -2.459 3.473 1.00 0.00 C ATOM 378 C GLY A 30 15.000 -1.302 3.476 1.00 0.00 C ATOM 379 O GLY A 30 15.654 -1.081 4.518 1.00 0.00 O ATOM 380 OXT GLY A 30 15.116 -0.618 2.437 1.00 0.00 O ATOM 0 H GLY A 30 12.619 -1.243 2.499 1.00 0.00 H new ATOM 0 HA2 GLY A 30 13.667 -2.634 4.489 1.00 0.00 H new ATOM 0 HA3 GLY A 30 14.535 -3.365 3.154 1.00 0.00 H new TER 384 GLY A 30