USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 169 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 16 SER OG : rot -169:sc= -0.604 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= -0.0648 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N GLU A 3 -5.665 -2.202 0.714 1.00 0.00 N ATOM 21 CA GLU A 3 -5.445 -1.672 -0.634 1.00 0.00 C ATOM 22 C GLU A 3 -5.237 -0.162 -0.596 1.00 0.00 C ATOM 23 O GLU A 3 -5.837 0.533 0.230 1.00 0.00 O ATOM 24 CB GLU A 3 -6.627 -2.011 -1.548 1.00 0.00 C ATOM 25 CG GLU A 3 -6.689 -3.475 -1.958 1.00 0.00 C ATOM 26 CD GLU A 3 -7.869 -3.779 -2.860 1.00 0.00 C ATOM 27 OE1 GLU A 3 -7.716 -3.671 -4.094 1.00 0.00 O ATOM 28 OE2 GLU A 3 -8.946 -4.126 -2.331 1.00 0.00 O ATOM 0 HA GLU A 3 -4.545 -2.139 -1.034 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -7.554 -1.747 -1.040 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -6.568 -1.395 -2.445 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -5.766 -3.744 -2.471 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -6.750 -4.096 -1.065 1.00 0.00 H new ATOM 35 N CYS A 4 -4.381 0.335 -1.498 1.00 0.00 N ATOM 36 CA CYS A 4 -4.078 1.766 -1.586 1.00 0.00 C ATOM 37 C CYS A 4 -4.976 2.461 -2.607 1.00 0.00 C ATOM 38 O CYS A 4 -5.392 1.850 -3.596 1.00 0.00 O ATOM 39 CB CYS A 4 -2.611 1.978 -1.960 1.00 0.00 C ATOM 40 SG CYS A 4 -1.426 1.338 -0.733 1.00 0.00 S ATOM 0 H CYS A 4 -3.884 -0.238 -2.180 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.267 2.205 -0.607 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.419 1.497 -2.919 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.433 3.045 -2.098 1.00 0.00 H new ATOM 46 N VAL A 5 -5.266 3.740 -2.351 1.00 0.00 N ATOM 47 CA VAL A 5 -6.111 4.544 -3.235 1.00 0.00 C ATOM 48 C VAL A 5 -5.318 5.752 -3.753 1.00 0.00 C ATOM 49 O VAL A 5 -5.068 6.710 -3.013 1.00 0.00 O ATOM 50 CB VAL A 5 -7.422 5.022 -2.526 1.00 0.00 C ATOM 51 CG1 VAL A 5 -8.445 5.540 -3.535 1.00 0.00 C ATOM 52 CG2 VAL A 5 -8.044 3.908 -1.688 1.00 0.00 C ATOM 0 H VAL A 5 -4.924 4.243 -1.532 1.00 0.00 H new ATOM 0 HA VAL A 5 -6.409 3.912 -4.072 1.00 0.00 H new ATOM 0 HB VAL A 5 -7.140 5.840 -1.863 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -9.343 5.864 -3.009 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -8.022 6.382 -4.083 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -8.701 4.744 -4.235 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -8.952 4.276 -1.210 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -8.289 3.063 -2.331 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -7.336 3.589 -0.923 1.00 0.00 H new ATOM 62 N ARG A 6 -4.914 5.683 -5.040 1.00 0.00 N ATOM 63 CA ARG A 6 -4.131 6.749 -5.721 1.00 0.00 C ATOM 64 C ARG A 6 -2.819 7.088 -4.979 1.00 0.00 C ATOM 65 O ARG A 6 -2.293 8.204 -5.089 1.00 0.00 O ATOM 66 CB ARG A 6 -4.988 8.022 -5.926 1.00 0.00 C ATOM 67 CG ARG A 6 -6.024 7.907 -7.042 1.00 0.00 C ATOM 68 CD ARG A 6 -7.323 7.278 -6.555 1.00 0.00 C ATOM 69 NE ARG A 6 -8.302 7.133 -7.637 1.00 0.00 N ATOM 70 CZ ARG A 6 -9.521 6.591 -7.497 1.00 0.00 C ATOM 71 NH1 ARG A 6 -9.940 6.130 -6.319 1.00 0.00 N ATOM 72 NH2 ARG A 6 -10.327 6.511 -8.547 1.00 0.00 N ATOM 0 H ARG A 6 -5.120 4.886 -5.642 1.00 0.00 H new ATOM 0 HA ARG A 6 -3.851 6.355 -6.698 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -5.500 8.255 -4.993 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -4.326 8.860 -6.145 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -6.231 8.897 -7.447 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.615 7.309 -7.856 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.113 6.300 -6.123 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.748 7.892 -5.761 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.037 7.469 -8.563 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -9.330 6.186 -5.503 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -10.871 5.721 -6.233 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -10.019 6.860 -9.454 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -11.255 6.100 -8.447 1.00 0.00 H new ATOM 86 N GLY A 7 -2.291 6.099 -4.247 1.00 0.00 N ATOM 87 CA GLY A 7 -1.053 6.278 -3.496 1.00 0.00 C ATOM 88 C GLY A 7 -1.276 6.736 -2.061 1.00 0.00 C ATOM 89 O GLY A 7 -0.403 7.381 -1.475 1.00 0.00 O ATOM 0 H GLY A 7 -2.705 5.170 -4.162 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.503 5.337 -3.488 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.428 7.008 -4.010 1.00 0.00 H new ATOM 93 N ARG A 8 -2.447 6.399 -1.499 1.00 0.00 N ATOM 94 CA ARG A 8 -2.791 6.773 -0.123 1.00 0.00 C ATOM 95 C ARG A 8 -3.427 5.597 0.616 1.00 0.00 C ATOM 96 O ARG A 8 -4.491 5.104 0.221 1.00 0.00 O ATOM 97 CB ARG A 8 -3.741 7.980 -0.108 1.00 0.00 C ATOM 98 CG ARG A 8 -3.070 9.296 -0.477 1.00 0.00 C ATOM 99 CD ARG A 8 -4.055 10.453 -0.434 1.00 0.00 C ATOM 100 NE ARG A 8 -3.420 11.730 -0.782 1.00 0.00 N ATOM 101 CZ ARG A 8 -4.047 12.915 -0.804 1.00 0.00 C ATOM 102 NH1 ARG A 8 -5.339 13.016 -0.499 1.00 0.00 N ATOM 103 NH2 ARG A 8 -3.371 14.006 -1.135 1.00 0.00 N ATOM 0 H ARG A 8 -3.172 5.867 -1.980 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.869 7.048 0.389 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -4.561 7.794 -0.802 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.180 8.073 0.886 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.247 9.491 0.210 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.640 9.219 -1.476 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.875 10.256 -1.124 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.488 10.524 0.564 1.00 0.00 H new ATOM 0 HE ARG A 8 -2.429 11.715 -1.025 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.869 12.183 -0.243 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -5.799 13.926 -0.521 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.381 13.941 -1.371 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -3.841 14.911 -1.154 1.00 0.00 H new ATOM 117 N CYS A 9 -2.757 5.148 1.684 1.00 0.00 N ATOM 118 CA CYS A 9 -3.238 4.029 2.500 1.00 0.00 C ATOM 119 C CYS A 9 -3.019 4.313 3.997 1.00 0.00 C ATOM 120 O CYS A 9 -1.870 4.418 4.440 1.00 0.00 O ATOM 121 CB CYS A 9 -2.528 2.728 2.099 1.00 0.00 C ATOM 122 SG CYS A 9 -3.169 1.239 2.930 1.00 0.00 S ATOM 0 H CYS A 9 -1.874 5.546 2.004 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.307 3.914 2.323 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.618 2.596 1.021 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.465 2.825 2.320 1.00 0.00 H new ATOM 128 N PRO A 10 -4.116 4.457 4.806 1.00 0.00 N ATOM 129 CA PRO A 10 -4.001 4.726 6.251 1.00 0.00 C ATOM 130 C PRO A 10 -3.733 3.450 7.079 1.00 0.00 C ATOM 131 O PRO A 10 -3.310 2.429 6.529 1.00 0.00 O ATOM 132 CB PRO A 10 -5.367 5.343 6.582 1.00 0.00 C ATOM 133 CG PRO A 10 -6.321 4.691 5.642 1.00 0.00 C ATOM 134 CD PRO A 10 -5.544 4.399 4.380 1.00 0.00 C ATOM 0 HA PRO A 10 -3.156 5.371 6.494 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -5.644 5.155 7.619 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -5.355 6.424 6.446 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -6.723 3.773 6.071 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -7.169 5.344 5.434 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -5.799 3.420 3.973 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -5.757 5.132 3.602 1.00 0.00 H new ATOM 142 N GLY A 11 -3.985 3.531 8.393 1.00 0.00 N ATOM 143 CA GLY A 11 -3.771 2.397 9.284 1.00 0.00 C ATOM 144 C GLY A 11 -2.408 2.420 9.959 1.00 0.00 C ATOM 145 O GLY A 11 -2.264 1.937 11.087 1.00 0.00 O ATOM 0 H GLY A 11 -4.336 4.370 8.855 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.548 2.391 10.048 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.874 1.472 8.717 1.00 0.00 H new ATOM 149 N GLY A 12 -1.414 2.984 9.263 1.00 0.00 N ATOM 150 CA GLY A 12 -0.058 3.066 9.793 1.00 0.00 C ATOM 151 C GLY A 12 0.827 1.924 9.320 1.00 0.00 C ATOM 152 O GLY A 12 1.578 1.348 10.112 1.00 0.00 O ATOM 0 H GLY A 12 -1.528 3.388 8.334 1.00 0.00 H new ATOM 0 HA2 GLY A 12 0.388 4.014 9.493 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.097 3.063 10.882 1.00 0.00 H new ATOM 156 N LEU A 13 0.731 1.603 8.023 1.00 0.00 N ATOM 157 CA LEU A 13 1.518 0.524 7.419 1.00 0.00 C ATOM 158 C LEU A 13 2.151 0.985 6.092 1.00 0.00 C ATOM 159 O LEU A 13 2.096 2.175 5.760 1.00 0.00 O ATOM 160 CB LEU A 13 0.657 -0.757 7.243 1.00 0.00 C ATOM 161 CG LEU A 13 -0.709 -0.603 6.545 1.00 0.00 C ATOM 162 CD1 LEU A 13 -1.130 -1.928 5.932 1.00 0.00 C ATOM 163 CD2 LEU A 13 -1.777 -0.126 7.524 1.00 0.00 C ATOM 0 H LEU A 13 0.111 2.080 7.369 1.00 0.00 H new ATOM 0 HA LEU A 13 2.335 0.271 8.095 1.00 0.00 H new ATOM 0 HB2 LEU A 13 1.244 -1.482 6.679 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.484 -1.185 8.230 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.605 0.146 5.760 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.096 -1.811 5.441 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.386 -2.243 5.200 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.210 -2.682 6.715 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.729 -0.027 7.003 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.879 -0.850 8.332 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.487 0.840 7.937 1.00 0.00 H new ATOM 175 N CYS A 14 2.751 0.047 5.340 1.00 0.00 N ATOM 176 CA CYS A 14 3.418 0.369 4.075 1.00 0.00 C ATOM 177 C CYS A 14 2.488 0.185 2.876 1.00 0.00 C ATOM 178 O CYS A 14 1.528 -0.589 2.934 1.00 0.00 O ATOM 179 CB CYS A 14 4.668 -0.497 3.902 1.00 0.00 C ATOM 180 SG CYS A 14 5.975 -0.171 5.129 1.00 0.00 S ATOM 0 H CYS A 14 2.786 -0.941 5.590 1.00 0.00 H new ATOM 0 HA CYS A 14 3.704 1.420 4.115 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.381 -1.547 3.963 1.00 0.00 H new ATOM 0 HB3 CYS A 14 5.074 -0.335 2.903 1.00 0.00 H new ATOM 186 N CYS A 15 2.793 0.913 1.795 1.00 0.00 N ATOM 187 CA CYS A 15 2.011 0.858 0.562 1.00 0.00 C ATOM 188 C CYS A 15 2.908 0.539 -0.633 1.00 0.00 C ATOM 189 O CYS A 15 3.902 1.232 -0.877 1.00 0.00 O ATOM 190 CB CYS A 15 1.285 2.191 0.341 1.00 0.00 C ATOM 191 SG CYS A 15 0.309 2.279 -1.199 1.00 0.00 S ATOM 0 H CYS A 15 3.586 1.553 1.754 1.00 0.00 H new ATOM 0 HA CYS A 15 1.271 0.063 0.656 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.622 2.373 1.187 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.022 2.994 0.335 1.00 0.00 H new ATOM 197 N SER A 16 2.545 -0.518 -1.370 1.00 0.00 N ATOM 198 CA SER A 16 3.292 -0.943 -2.554 1.00 0.00 C ATOM 199 C SER A 16 2.743 -0.270 -3.810 1.00 0.00 C ATOM 200 O SER A 16 1.523 -0.093 -3.944 1.00 0.00 O ATOM 201 CB SER A 16 3.234 -2.464 -2.707 1.00 0.00 C ATOM 202 OG SER A 16 3.903 -3.108 -1.638 1.00 0.00 O ATOM 0 H SER A 16 1.731 -1.097 -1.162 1.00 0.00 H new ATOM 0 HA SER A 16 4.332 -0.642 -2.424 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.194 -2.790 -2.739 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.689 -2.755 -3.654 1.00 0.00 H new ATOM 0 HG SER A 16 4.005 -4.061 -1.843 1.00 0.00 H new ATOM 208 N LYS A 17 3.662 0.067 -4.735 1.00 0.00 N ATOM 209 CA LYS A 17 3.339 0.751 -6.007 1.00 0.00 C ATOM 210 C LYS A 17 2.279 0.025 -6.847 1.00 0.00 C ATOM 211 O LYS A 17 1.639 0.642 -7.704 1.00 0.00 O ATOM 212 CB LYS A 17 4.611 0.933 -6.844 1.00 0.00 C ATOM 213 CG LYS A 17 5.553 2.002 -6.310 1.00 0.00 C ATOM 214 CD LYS A 17 6.794 2.135 -7.178 1.00 0.00 C ATOM 215 CE LYS A 17 7.735 3.202 -6.645 1.00 0.00 C ATOM 216 NZ LYS A 17 8.956 3.337 -7.487 1.00 0.00 N ATOM 0 H LYS A 17 4.657 -0.128 -4.622 1.00 0.00 H new ATOM 0 HA LYS A 17 2.916 1.717 -5.731 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.144 -0.017 -6.889 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.329 1.189 -7.865 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.033 2.959 -6.268 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.846 1.754 -5.290 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.314 1.178 -7.220 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.501 2.384 -8.198 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.214 4.159 -6.605 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.024 2.954 -5.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.572 4.075 -7.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.467 2.432 -7.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.683 3.599 -8.456 1.00 0.00 H new ATOM 230 N PHE A 18 2.099 -1.282 -6.598 1.00 0.00 N ATOM 231 CA PHE A 18 1.105 -2.091 -7.318 1.00 0.00 C ATOM 232 C PHE A 18 -0.320 -1.811 -6.810 1.00 0.00 C ATOM 233 O PHE A 18 -1.300 -2.300 -7.383 1.00 0.00 O ATOM 234 CB PHE A 18 1.429 -3.583 -7.173 1.00 0.00 C ATOM 235 CG PHE A 18 2.663 -4.013 -7.921 1.00 0.00 C ATOM 236 CD1 PHE A 18 2.578 -4.451 -9.233 1.00 0.00 C ATOM 237 CD2 PHE A 18 3.906 -3.979 -7.309 1.00 0.00 C ATOM 238 CE1 PHE A 18 3.709 -4.846 -9.921 1.00 0.00 C ATOM 239 CE2 PHE A 18 5.041 -4.374 -7.992 1.00 0.00 C ATOM 240 CZ PHE A 18 4.941 -4.808 -9.299 1.00 0.00 C ATOM 0 H PHE A 18 2.632 -1.802 -5.901 1.00 0.00 H new ATOM 0 HA PHE A 18 1.150 -1.814 -8.371 1.00 0.00 H new ATOM 0 HB2 PHE A 18 1.557 -3.816 -6.116 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.579 -4.166 -7.528 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.616 -4.484 -9.723 1.00 0.00 H new ATOM 0 HD2 PHE A 18 3.989 -3.640 -6.287 1.00 0.00 H new ATOM 0 HE1 PHE A 18 3.630 -5.184 -10.944 1.00 0.00 H new ATOM 0 HE2 PHE A 18 6.004 -4.343 -7.504 1.00 0.00 H new ATOM 0 HZ PHE A 18 5.826 -5.118 -9.835 1.00 0.00 H new ATOM 250 N GLY A 19 -0.412 -1.014 -5.733 1.00 0.00 N ATOM 251 CA GLY A 19 -1.696 -0.662 -5.145 1.00 0.00 C ATOM 252 C GLY A 19 -2.079 -1.576 -3.999 1.00 0.00 C ATOM 253 O GLY A 19 -3.212 -2.066 -3.951 1.00 0.00 O ATOM 0 H GLY A 19 0.393 -0.606 -5.258 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.659 0.367 -4.788 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.468 -0.705 -5.913 1.00 0.00 H new ATOM 257 N PHE A 20 -1.134 -1.804 -3.074 1.00 0.00 N ATOM 258 CA PHE A 20 -1.381 -2.682 -1.920 1.00 0.00 C ATOM 259 C PHE A 20 -0.804 -2.100 -0.626 1.00 0.00 C ATOM 260 O PHE A 20 0.019 -1.183 -0.659 1.00 0.00 O ATOM 261 CB PHE A 20 -0.794 -4.080 -2.176 1.00 0.00 C ATOM 262 CG PHE A 20 -1.532 -4.865 -3.225 1.00 0.00 C ATOM 263 CD1 PHE A 20 -1.165 -4.781 -4.558 1.00 0.00 C ATOM 264 CD2 PHE A 20 -2.592 -5.688 -2.876 1.00 0.00 C ATOM 265 CE1 PHE A 20 -1.841 -5.502 -5.525 1.00 0.00 C ATOM 266 CE2 PHE A 20 -3.272 -6.410 -3.839 1.00 0.00 C ATOM 267 CZ PHE A 20 -2.896 -6.318 -5.164 1.00 0.00 C ATOM 0 H PHE A 20 -0.199 -1.396 -3.102 1.00 0.00 H new ATOM 0 HA PHE A 20 -2.461 -2.761 -1.796 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.248 -3.977 -2.479 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -0.800 -4.643 -1.243 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.341 -4.145 -4.845 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.890 -5.766 -1.841 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -1.545 -5.427 -6.561 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -4.097 -7.046 -3.555 1.00 0.00 H new ATOM 0 HZ PHE A 20 -3.425 -6.883 -5.917 1.00 0.00 H new ATOM 277 N CYS A 21 -1.256 -2.648 0.513 1.00 0.00 N ATOM 278 CA CYS A 21 -0.802 -2.214 1.833 1.00 0.00 C ATOM 279 C CYS A 21 -0.307 -3.406 2.651 1.00 0.00 C ATOM 280 O CYS A 21 -0.772 -4.533 2.451 1.00 0.00 O ATOM 281 CB CYS A 21 -1.937 -1.510 2.578 1.00 0.00 C ATOM 282 SG CYS A 21 -2.812 -0.251 1.598 1.00 0.00 S ATOM 0 H CYS A 21 -1.944 -3.401 0.539 1.00 0.00 H new ATOM 0 HA CYS A 21 0.024 -1.515 1.698 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.656 -2.258 2.911 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.531 -1.039 3.473 1.00 0.00 H new ATOM 288 N GLY A 22 0.635 -3.151 3.570 1.00 0.00 N ATOM 289 CA GLY A 22 1.177 -4.216 4.404 1.00 0.00 C ATOM 290 C GLY A 22 2.279 -3.736 5.330 1.00 0.00 C ATOM 291 O GLY A 22 2.903 -2.703 5.077 1.00 0.00 O ATOM 0 H GLY A 22 1.029 -2.227 3.748 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.373 -4.650 4.998 1.00 0.00 H new ATOM 0 HA3 GLY A 22 1.566 -5.009 3.765 1.00 0.00 H new ATOM 295 N SER A 23 2.513 -4.499 6.402 1.00 0.00 N ATOM 296 CA SER A 23 3.540 -4.169 7.387 1.00 0.00 C ATOM 297 C SER A 23 4.671 -5.192 7.360 1.00 0.00 C ATOM 298 O SER A 23 4.432 -6.385 7.148 1.00 0.00 O ATOM 299 CB SER A 23 2.931 -4.102 8.788 1.00 0.00 C ATOM 300 OG SER A 23 1.916 -3.116 8.858 1.00 0.00 O ATOM 0 H SER A 23 1.999 -5.356 6.608 1.00 0.00 H new ATOM 0 HA SER A 23 3.952 -3.193 7.130 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.516 -5.074 9.054 1.00 0.00 H new ATOM 0 HB3 SER A 23 3.711 -3.878 9.516 1.00 0.00 H new ATOM 0 HG SER A 23 1.542 -3.095 9.764 1.00 0.00 H new ATOM 306 N GLY A 24 5.900 -4.709 7.576 1.00 0.00 N ATOM 307 CA GLY A 24 7.069 -5.579 7.580 1.00 0.00 C ATOM 308 C GLY A 24 7.821 -5.566 6.249 1.00 0.00 C ATOM 309 O GLY A 24 7.430 -4.828 5.339 1.00 0.00 O ATOM 0 H GLY A 24 6.105 -3.725 7.749 1.00 0.00 H new ATOM 0 HA2 GLY A 24 7.745 -5.269 8.377 1.00 0.00 H new ATOM 0 HA3 GLY A 24 6.757 -6.599 7.806 1.00 0.00 H new ATOM 313 N PRO A 25 8.914 -6.378 6.093 1.00 0.00 N ATOM 314 CA PRO A 25 9.702 -6.434 4.847 1.00 0.00 C ATOM 315 C PRO A 25 9.002 -7.245 3.743 1.00 0.00 C ATOM 316 O PRO A 25 9.501 -8.283 3.288 1.00 0.00 O ATOM 317 CB PRO A 25 11.028 -7.103 5.281 1.00 0.00 C ATOM 318 CG PRO A 25 10.944 -7.266 6.766 1.00 0.00 C ATOM 319 CD PRO A 25 9.483 -7.290 7.103 1.00 0.00 C ATOM 0 HA PRO A 25 9.844 -5.446 4.410 1.00 0.00 H new ATOM 0 HB2 PRO A 25 11.157 -8.067 4.790 1.00 0.00 H new ATOM 0 HB3 PRO A 25 11.884 -6.487 5.004 1.00 0.00 H new ATOM 0 HG2 PRO A 25 11.432 -8.187 7.085 1.00 0.00 H new ATOM 0 HG3 PRO A 25 11.448 -6.445 7.277 1.00 0.00 H new ATOM 0 HD2 PRO A 25 9.064 -8.294 7.027 1.00 0.00 H new ATOM 0 HD3 PRO A 25 9.294 -6.942 8.118 1.00 0.00 H new ATOM 327 N ALA A 26 7.833 -6.747 3.324 1.00 0.00 N ATOM 328 CA ALA A 26 7.030 -7.387 2.279 1.00 0.00 C ATOM 329 C ALA A 26 6.438 -6.333 1.348 1.00 0.00 C ATOM 330 O ALA A 26 6.492 -6.470 0.123 1.00 0.00 O ATOM 331 CB ALA A 26 5.927 -8.247 2.892 1.00 0.00 C ATOM 0 H ALA A 26 7.420 -5.893 3.698 1.00 0.00 H new ATOM 0 HA ALA A 26 7.680 -8.039 1.696 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.344 -8.712 2.097 1.00 0.00 H new ATOM 0 HB2 ALA A 26 6.374 -9.022 3.515 1.00 0.00 H new ATOM 0 HB3 ALA A 26 5.275 -7.622 3.502 1.00 0.00 H new ATOM 337 N TYR A 27 5.876 -5.283 1.953 1.00 0.00 N ATOM 338 CA TYR A 27 5.282 -4.168 1.217 1.00 0.00 C ATOM 339 C TYR A 27 6.047 -2.874 1.513 1.00 0.00 C ATOM 340 O TYR A 27 5.734 -1.814 0.958 1.00 0.00 O ATOM 341 CB TYR A 27 3.801 -4.008 1.590 1.00 0.00 C ATOM 342 CG TYR A 27 2.927 -5.163 1.148 1.00 0.00 C ATOM 343 CD1 TYR A 27 2.264 -5.131 -0.074 1.00 0.00 C ATOM 344 CD2 TYR A 27 2.766 -6.286 1.951 1.00 0.00 C ATOM 345 CE1 TYR A 27 1.467 -6.184 -0.480 1.00 0.00 C ATOM 346 CE2 TYR A 27 1.972 -7.343 1.551 1.00 0.00 C ATOM 347 CZ TYR A 27 1.324 -7.287 0.336 1.00 0.00 C ATOM 348 OH TYR A 27 0.531 -8.337 -0.066 1.00 0.00 O ATOM 0 H TYR A 27 5.821 -5.184 2.967 1.00 0.00 H new ATOM 0 HA TYR A 27 5.349 -4.380 0.150 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.719 -3.897 2.671 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.422 -3.088 1.145 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.374 -4.269 -0.716 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.271 -6.333 2.905 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.958 -6.144 -1.432 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.860 -8.209 2.187 1.00 0.00 H new ATOM 0 HH TYR A 27 0.538 -9.035 0.622 1.00 0.00 H new ATOM 358 N CYS A 28 7.064 -2.981 2.385 1.00 0.00 N ATOM 359 CA CYS A 28 7.889 -1.841 2.776 1.00 0.00 C ATOM 360 C CYS A 28 9.147 -1.734 1.909 1.00 0.00 C ATOM 361 O CYS A 28 9.523 -0.636 1.489 1.00 0.00 O ATOM 362 CB CYS A 28 8.276 -1.948 4.254 1.00 0.00 C ATOM 363 SG CYS A 28 6.855 -1.980 5.395 1.00 0.00 S ATOM 0 H CYS A 28 7.331 -3.858 2.833 1.00 0.00 H new ATOM 0 HA CYS A 28 7.299 -0.937 2.624 1.00 0.00 H new ATOM 0 HB2 CYS A 28 8.866 -2.853 4.400 1.00 0.00 H new ATOM 0 HB3 CYS A 28 8.917 -1.105 4.513 1.00 0.00 H new