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 180:sc= 0 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 20 N GLU A 3 -5.523 -2.378 0.962 1.00 0.00 N ATOM 21 CA GLU A 3 -5.350 -1.829 -0.408 1.00 0.00 C ATOM 22 C GLU A 3 -5.178 -0.302 -0.397 1.00 0.00 C ATOM 23 O GLU A 3 -5.780 0.396 0.425 1.00 0.00 O ATOM 24 CB GLU A 3 -6.523 -2.226 -1.328 1.00 0.00 C ATOM 25 CG GLU A 3 -6.130 -2.407 -2.789 1.00 0.00 C ATOM 26 CD GLU A 3 -7.305 -2.798 -3.664 1.00 0.00 C ATOM 27 OE1 GLU A 3 -7.557 -4.014 -3.810 1.00 0.00 O ATOM 28 OE2 GLU A 3 -7.974 -1.892 -4.201 1.00 0.00 O ATOM 0 HA GLU A 3 -4.435 -2.268 -0.806 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -6.960 -3.155 -0.962 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -7.298 -1.462 -1.263 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -5.696 -1.479 -3.162 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -5.357 -3.172 -2.862 1.00 0.00 H new ATOM 35 N CYS A 4 -4.353 0.199 -1.323 1.00 0.00 N ATOM 36 CA CYS A 4 -4.086 1.635 -1.440 1.00 0.00 C ATOM 37 C CYS A 4 -5.017 2.291 -2.458 1.00 0.00 C ATOM 38 O CYS A 4 -5.418 1.660 -3.440 1.00 0.00 O ATOM 39 CB CYS A 4 -2.630 1.873 -1.844 1.00 0.00 C ATOM 40 SG CYS A 4 -1.415 1.287 -0.620 1.00 0.00 S ATOM 0 H CYS A 4 -3.857 -0.374 -2.006 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.269 2.087 -0.465 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.442 1.374 -2.795 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.479 2.940 -2.008 1.00 0.00 H new ATOM 46 N VAL A 5 -5.353 3.560 -2.206 1.00 0.00 N ATOM 47 CA VAL A 5 -6.236 4.326 -3.088 1.00 0.00 C ATOM 48 C VAL A 5 -5.561 5.642 -3.494 1.00 0.00 C ATOM 49 O VAL A 5 -5.290 6.499 -2.647 1.00 0.00 O ATOM 50 CB VAL A 5 -7.622 4.626 -2.427 1.00 0.00 C ATOM 51 CG1 VAL A 5 -8.647 5.080 -3.465 1.00 0.00 C ATOM 52 CG2 VAL A 5 -8.159 3.413 -1.671 1.00 0.00 C ATOM 0 H VAL A 5 -5.024 4.080 -1.393 1.00 0.00 H new ATOM 0 HA VAL A 5 -6.419 3.714 -3.971 1.00 0.00 H new ATOM 0 HB VAL A 5 -7.461 5.435 -1.715 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -9.599 5.280 -2.973 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -8.293 5.988 -3.953 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -8.782 4.296 -4.210 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -9.123 3.659 -1.226 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -8.281 2.579 -2.362 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -7.457 3.134 -0.885 1.00 0.00 H new ATOM 62 N ARG A 6 -5.289 5.782 -4.807 1.00 0.00 N ATOM 63 CA ARG A 6 -4.640 6.983 -5.398 1.00 0.00 C ATOM 64 C ARG A 6 -3.259 7.283 -4.778 1.00 0.00 C ATOM 65 O ARG A 6 -2.778 8.423 -4.810 1.00 0.00 O ATOM 66 CB ARG A 6 -5.562 8.218 -5.298 1.00 0.00 C ATOM 67 CG ARG A 6 -6.756 8.172 -6.239 1.00 0.00 C ATOM 68 CD ARG A 6 -7.607 9.426 -6.121 1.00 0.00 C ATOM 69 NE ARG A 6 -8.753 9.402 -7.036 1.00 0.00 N ATOM 70 CZ ARG A 6 -9.596 10.427 -7.232 1.00 0.00 C ATOM 71 NH1 ARG A 6 -9.442 11.579 -6.583 1.00 0.00 N ATOM 72 NH2 ARG A 6 -10.600 10.294 -8.087 1.00 0.00 N ATOM 0 H ARG A 6 -5.512 5.064 -5.496 1.00 0.00 H new ATOM 0 HA ARG A 6 -4.471 6.756 -6.451 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -5.922 8.308 -4.273 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -4.978 9.114 -5.511 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -6.407 8.063 -7.266 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -7.364 7.296 -6.014 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.964 9.526 -5.096 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -6.993 10.302 -6.332 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.921 8.544 -7.561 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -8.673 11.694 -5.923 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -10.093 12.347 -6.745 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -10.728 9.416 -8.591 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -11.245 11.069 -8.241 1.00 0.00 H new ATOM 86 N GLY A 7 -2.623 6.235 -4.239 1.00 0.00 N ATOM 87 CA GLY A 7 -1.306 6.371 -3.619 1.00 0.00 C ATOM 88 C GLY A 7 -1.360 6.793 -2.154 1.00 0.00 C ATOM 89 O GLY A 7 -0.362 7.287 -1.617 1.00 0.00 O ATOM 0 H GLY A 7 -3.001 5.288 -4.221 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.778 5.420 -3.695 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.725 7.104 -4.178 1.00 0.00 H new ATOM 93 N ARG A 8 -2.520 6.599 -1.514 1.00 0.00 N ATOM 94 CA ARG A 8 -2.703 6.959 -0.106 1.00 0.00 C ATOM 95 C ARG A 8 -3.336 5.806 0.671 1.00 0.00 C ATOM 96 O ARG A 8 -4.434 5.348 0.337 1.00 0.00 O ATOM 97 CB ARG A 8 -3.570 8.219 0.024 1.00 0.00 C ATOM 98 CG ARG A 8 -2.853 9.503 -0.368 1.00 0.00 C ATOM 99 CD ARG A 8 -3.744 10.720 -0.175 1.00 0.00 C ATOM 100 NE ARG A 8 -3.057 11.967 -0.529 1.00 0.00 N ATOM 101 CZ ARG A 8 -3.548 13.196 -0.318 1.00 0.00 C ATOM 102 NH1 ARG A 8 -4.740 13.374 0.251 1.00 0.00 N ATOM 103 NH2 ARG A 8 -2.838 14.256 -0.680 1.00 0.00 N ATOM 0 H ARG A 8 -3.347 6.193 -1.952 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.720 7.166 0.317 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -4.456 8.104 -0.600 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -3.914 8.307 1.054 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.949 9.614 0.231 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.539 9.442 -1.410 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.640 10.614 -0.787 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.071 10.769 0.864 1.00 0.00 H new ATOM 0 HE ARG A 8 -2.139 11.893 -0.968 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.296 12.567 0.534 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -5.097 14.317 0.403 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -1.924 14.133 -1.116 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -3.206 15.194 -0.522 1.00 0.00 H new ATOM 117 N CYS A 9 -2.623 5.340 1.703 1.00 0.00 N ATOM 118 CA CYS A 9 -3.093 4.236 2.546 1.00 0.00 C ATOM 119 C CYS A 9 -2.803 4.520 4.032 1.00 0.00 C ATOM 120 O CYS A 9 -1.634 4.559 4.433 1.00 0.00 O ATOM 121 CB CYS A 9 -2.431 2.919 2.116 1.00 0.00 C ATOM 122 SG CYS A 9 -3.007 1.454 3.032 1.00 0.00 S ATOM 0 H CYS A 9 -1.714 5.713 1.975 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.172 4.145 2.420 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.616 2.764 1.053 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.352 3.010 2.242 1.00 0.00 H new ATOM 128 N PRO A 10 -3.860 4.739 4.876 1.00 0.00 N ATOM 129 CA PRO A 10 -3.679 5.008 6.314 1.00 0.00 C ATOM 130 C PRO A 10 -3.488 3.720 7.143 1.00 0.00 C ATOM 131 O PRO A 10 -3.164 2.666 6.588 1.00 0.00 O ATOM 132 CB PRO A 10 -4.982 5.734 6.679 1.00 0.00 C ATOM 133 CG PRO A 10 -6.015 5.151 5.777 1.00 0.00 C ATOM 134 CD PRO A 10 -5.303 4.773 4.498 1.00 0.00 C ATOM 0 HA PRO A 10 -2.779 5.586 6.527 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -5.240 5.579 7.727 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -4.889 6.810 6.530 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -6.481 4.278 6.234 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -6.810 5.871 5.581 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -5.640 3.805 4.126 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -5.490 5.501 3.708 1.00 0.00 H new ATOM 142 N GLY A 11 -3.695 3.824 8.463 1.00 0.00 N ATOM 143 CA GLY A 11 -3.547 2.679 9.354 1.00 0.00 C ATOM 144 C GLY A 11 -2.175 2.605 10.005 1.00 0.00 C ATOM 145 O GLY A 11 -2.048 2.122 11.134 1.00 0.00 O ATOM 0 H GLY A 11 -3.965 4.690 8.931 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.309 2.730 10.131 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.726 1.763 8.792 1.00 0.00 H new ATOM 149 N GLY A 12 -1.154 3.088 9.287 1.00 0.00 N ATOM 150 CA GLY A 12 0.211 3.071 9.796 1.00 0.00 C ATOM 151 C GLY A 12 1.014 1.889 9.283 1.00 0.00 C ATOM 152 O GLY A 12 1.727 1.237 10.053 1.00 0.00 O ATOM 0 H GLY A 12 -1.253 3.493 8.356 1.00 0.00 H new ATOM 0 HA2 GLY A 12 0.712 3.996 9.511 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.188 3.044 10.885 1.00 0.00 H new ATOM 156 N LEU A 13 0.895 1.616 7.977 1.00 0.00 N ATOM 157 CA LEU A 13 1.606 0.508 7.334 1.00 0.00 C ATOM 158 C LEU A 13 2.264 0.971 6.021 1.00 0.00 C ATOM 159 O LEU A 13 2.267 2.169 5.717 1.00 0.00 O ATOM 160 CB LEU A 13 0.661 -0.706 7.117 1.00 0.00 C ATOM 161 CG LEU A 13 -0.686 -0.436 6.419 1.00 0.00 C ATOM 162 CD1 LEU A 13 -1.195 -1.706 5.757 1.00 0.00 C ATOM 163 CD2 LEU A 13 -1.726 0.081 7.409 1.00 0.00 C ATOM 0 H LEU A 13 0.306 2.155 7.341 1.00 0.00 H new ATOM 0 HA LEU A 13 2.405 0.178 7.998 1.00 0.00 H new ATOM 0 HB2 LEU A 13 1.200 -1.453 6.534 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.454 -1.150 8.090 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.524 0.330 5.660 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.147 -1.504 5.267 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.471 -2.046 5.017 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.333 -2.480 6.512 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.666 0.263 6.888 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.883 -0.661 8.192 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.373 1.011 7.855 1.00 0.00 H new ATOM 175 N CYS A 14 2.819 0.022 5.249 1.00 0.00 N ATOM 176 CA CYS A 14 3.502 0.341 3.992 1.00 0.00 C ATOM 177 C CYS A 14 2.584 0.151 2.785 1.00 0.00 C ATOM 178 O CYS A 14 1.596 -0.585 2.854 1.00 0.00 O ATOM 179 CB CYS A 14 4.755 -0.526 3.842 1.00 0.00 C ATOM 180 SG CYS A 14 6.045 -0.185 5.083 1.00 0.00 S ATOM 0 H CYS A 14 2.806 -0.972 5.477 1.00 0.00 H new ATOM 0 HA CYS A 14 3.789 1.392 4.027 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.468 -1.575 3.910 1.00 0.00 H new ATOM 0 HB3 CYS A 14 5.173 -0.373 2.847 1.00 0.00 H new ATOM 186 N CYS A 15 2.927 0.831 1.684 1.00 0.00 N ATOM 187 CA CYS A 15 2.154 0.757 0.445 1.00 0.00 C ATOM 188 C CYS A 15 3.059 0.457 -0.747 1.00 0.00 C ATOM 189 O CYS A 15 4.049 1.161 -0.979 1.00 0.00 O ATOM 190 CB CYS A 15 1.397 2.071 0.216 1.00 0.00 C ATOM 191 SG CYS A 15 0.337 2.080 -1.268 1.00 0.00 S ATOM 0 H CYS A 15 3.742 1.442 1.630 1.00 0.00 H new ATOM 0 HA CYS A 15 1.435 -0.057 0.540 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.779 2.278 1.090 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.119 2.883 0.137 1.00 0.00 H new ATOM 197 N SER A 16 2.711 -0.599 -1.495 1.00 0.00 N ATOM 198 CA SER A 16 3.469 -1.007 -2.679 1.00 0.00 C ATOM 199 C SER A 16 2.922 -0.318 -3.928 1.00 0.00 C ATOM 200 O SER A 16 1.705 -0.128 -4.060 1.00 0.00 O ATOM 201 CB SER A 16 3.419 -2.528 -2.847 1.00 0.00 C ATOM 202 OG SER A 16 4.300 -2.964 -3.869 1.00 0.00 O ATOM 0 H SER A 16 1.902 -1.188 -1.296 1.00 0.00 H new ATOM 0 HA SER A 16 4.508 -0.706 -2.544 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.685 -3.009 -1.906 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.401 -2.836 -3.086 1.00 0.00 H new ATOM 0 HG SER A 16 4.248 -3.939 -3.952 1.00 0.00 H new ATOM 208 N LYS A 17 3.843 0.020 -4.853 1.00 0.00 N ATOM 209 CA LYS A 17 3.521 0.717 -6.118 1.00 0.00 C ATOM 210 C LYS A 17 2.465 -0.007 -6.968 1.00 0.00 C ATOM 211 O LYS A 17 1.828 0.616 -7.824 1.00 0.00 O ATOM 212 CB LYS A 17 4.794 0.908 -6.952 1.00 0.00 C ATOM 213 CG LYS A 17 5.738 1.968 -6.403 1.00 0.00 C ATOM 214 CD LYS A 17 6.984 2.104 -7.266 1.00 0.00 C ATOM 215 CE LYS A 17 7.932 3.166 -6.726 1.00 0.00 C ATOM 216 NZ LYS A 17 7.426 4.548 -6.964 1.00 0.00 N ATOM 0 H LYS A 17 4.837 -0.183 -4.744 1.00 0.00 H new ATOM 0 HA LYS A 17 3.097 1.680 -5.833 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.325 -0.042 -7.010 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.513 1.178 -7.970 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.222 2.927 -6.354 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.026 1.708 -5.384 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.501 1.145 -7.312 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.694 2.360 -8.285 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.075 3.013 -5.656 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.908 3.052 -7.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.104 5.237 -6.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.314 4.706 -7.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.507 4.667 -6.493 1.00 0.00 H new ATOM 230 N PHE A 18 2.285 -1.314 -6.727 1.00 0.00 N ATOM 231 CA PHE A 18 1.296 -2.120 -7.458 1.00 0.00 C ATOM 232 C PHE A 18 -0.132 -1.853 -6.955 1.00 0.00 C ATOM 233 O PHE A 18 -1.105 -2.348 -7.534 1.00 0.00 O ATOM 234 CB PHE A 18 1.628 -3.612 -7.328 1.00 0.00 C ATOM 235 CG PHE A 18 2.851 -4.032 -8.097 1.00 0.00 C ATOM 236 CD1 PHE A 18 4.104 -4.000 -7.505 1.00 0.00 C ATOM 237 CD2 PHE A 18 2.746 -4.461 -9.411 1.00 0.00 C ATOM 238 CE1 PHE A 18 5.228 -4.387 -8.209 1.00 0.00 C ATOM 239 CE2 PHE A 18 3.868 -4.848 -10.121 1.00 0.00 C ATOM 240 CZ PHE A 18 5.110 -4.812 -9.518 1.00 0.00 C ATOM 0 H PHE A 18 2.814 -1.837 -6.029 1.00 0.00 H new ATOM 0 HA PHE A 18 1.342 -1.830 -8.508 1.00 0.00 H new ATOM 0 HB2 PHE A 18 1.773 -3.852 -6.275 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.775 -4.196 -7.674 1.00 0.00 H new ATOM 0 HD1 PHE A 18 4.203 -3.669 -6.482 1.00 0.00 H new ATOM 0 HD2 PHE A 18 1.777 -4.493 -9.886 1.00 0.00 H new ATOM 0 HE1 PHE A 18 6.198 -4.357 -7.736 1.00 0.00 H new ATOM 0 HE2 PHE A 18 3.773 -5.178 -11.145 1.00 0.00 H new ATOM 0 HZ PHE A 18 5.988 -5.116 -10.069 1.00 0.00 H new ATOM 250 N GLY A 19 -0.237 -1.057 -5.880 1.00 0.00 N ATOM 251 CA GLY A 19 -1.526 -0.716 -5.298 1.00 0.00 C ATOM 252 C GLY A 19 -1.905 -1.628 -4.148 1.00 0.00 C ATOM 253 O GLY A 19 -3.031 -2.133 -4.104 1.00 0.00 O ATOM 0 H GLY A 19 0.562 -0.641 -5.402 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.500 0.315 -4.946 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.295 -0.771 -6.069 1.00 0.00 H new ATOM 257 N PHE A 20 -0.963 -1.837 -3.217 1.00 0.00 N ATOM 258 CA PHE A 20 -1.205 -2.708 -2.057 1.00 0.00 C ATOM 259 C PHE A 20 -0.683 -2.083 -0.762 1.00 0.00 C ATOM 260 O PHE A 20 0.142 -1.167 -0.793 1.00 0.00 O ATOM 261 CB PHE A 20 -0.561 -4.084 -2.276 1.00 0.00 C ATOM 262 CG PHE A 20 -1.251 -4.918 -3.320 1.00 0.00 C ATOM 263 CD1 PHE A 20 -0.875 -4.838 -4.652 1.00 0.00 C ATOM 264 CD2 PHE A 20 -2.276 -5.783 -2.969 1.00 0.00 C ATOM 265 CE1 PHE A 20 -1.507 -5.604 -5.613 1.00 0.00 C ATOM 266 CE2 PHE A 20 -2.912 -6.551 -3.926 1.00 0.00 C ATOM 267 CZ PHE A 20 -2.527 -6.461 -5.249 1.00 0.00 C ATOM 0 H PHE A 20 -0.033 -1.419 -3.243 1.00 0.00 H new ATOM 0 HA PHE A 20 -2.284 -2.830 -1.958 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.481 -3.945 -2.565 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -0.560 -4.629 -1.332 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.078 -4.169 -4.942 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.581 -5.858 -1.936 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -1.204 -5.533 -6.647 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -3.709 -7.221 -3.639 1.00 0.00 H new ATOM 0 HZ PHE A 20 -3.023 -7.060 -5.998 1.00 0.00 H new ATOM 277 N CYS A 21 -1.182 -2.592 0.374 1.00 0.00 N ATOM 278 CA CYS A 21 -0.787 -2.107 1.696 1.00 0.00 C ATOM 279 C CYS A 21 -0.426 -3.274 2.613 1.00 0.00 C ATOM 280 O CYS A 21 -1.034 -4.346 2.528 1.00 0.00 O ATOM 281 CB CYS A 21 -1.918 -1.284 2.314 1.00 0.00 C ATOM 282 SG CYS A 21 -1.367 0.260 3.109 1.00 0.00 S ATOM 0 H CYS A 21 -1.867 -3.347 0.398 1.00 0.00 H new ATOM 0 HA CYS A 21 0.092 -1.473 1.582 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.643 -1.041 1.537 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.436 -1.896 3.053 1.00 0.00 H new ATOM 288 N GLY A 22 0.566 -3.056 3.488 1.00 0.00 N ATOM 289 CA GLY A 22 1.001 -4.093 4.412 1.00 0.00 C ATOM 290 C GLY A 22 2.169 -3.654 5.276 1.00 0.00 C ATOM 291 O GLY A 22 2.907 -2.734 4.908 1.00 0.00 O ATOM 0 H GLY A 22 1.074 -2.175 3.569 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.166 -4.376 5.053 1.00 0.00 H new ATOM 0 HA3 GLY A 22 1.285 -4.981 3.848 1.00 0.00 H new ATOM 295 N SER A 23 2.332 -4.319 6.423 1.00 0.00 N ATOM 296 CA SER A 23 3.409 -4.007 7.359 1.00 0.00 C ATOM 297 C SER A 23 4.479 -5.096 7.351 1.00 0.00 C ATOM 298 O SER A 23 4.178 -6.271 7.117 1.00 0.00 O ATOM 299 CB SER A 23 2.849 -3.829 8.774 1.00 0.00 C ATOM 300 OG SER A 23 2.081 -4.953 9.170 1.00 0.00 O ATOM 0 H SER A 23 1.726 -5.082 6.725 1.00 0.00 H new ATOM 0 HA SER A 23 3.872 -3.073 7.039 1.00 0.00 H new ATOM 0 HB2 SER A 23 3.670 -3.681 9.476 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.231 -2.932 8.813 1.00 0.00 H new ATOM 0 HG SER A 23 1.738 -4.812 10.077 1.00 0.00 H new ATOM 306 N GLY A 24 5.726 -4.687 7.611 1.00 0.00 N ATOM 307 CA GLY A 24 6.844 -5.622 7.637 1.00 0.00 C ATOM 308 C GLY A 24 7.648 -5.621 6.338 1.00 0.00 C ATOM 309 O GLY A 24 7.308 -4.873 5.416 1.00 0.00 O ATOM 0 H GLY A 24 5.980 -3.718 7.805 1.00 0.00 H new ATOM 0 HA2 GLY A 24 7.504 -5.369 8.467 1.00 0.00 H new ATOM 0 HA3 GLY A 24 6.467 -6.627 7.824 1.00 0.00 H new ATOM 313 N PRO A 25 8.729 -6.456 6.220 1.00 0.00 N ATOM 314 CA PRO A 25 9.563 -6.523 5.005 1.00 0.00 C ATOM 315 C PRO A 25 8.891 -7.318 3.874 1.00 0.00 C ATOM 316 O PRO A 25 9.387 -8.364 3.434 1.00 0.00 O ATOM 317 CB PRO A 25 10.858 -7.217 5.487 1.00 0.00 C ATOM 318 CG PRO A 25 10.713 -7.388 6.967 1.00 0.00 C ATOM 319 CD PRO A 25 9.240 -7.385 7.246 1.00 0.00 C ATOM 0 HA PRO A 25 9.740 -5.536 4.577 1.00 0.00 H new ATOM 0 HB2 PRO A 25 10.990 -8.181 4.995 1.00 0.00 H new ATOM 0 HB3 PRO A 25 11.735 -6.615 5.249 1.00 0.00 H new ATOM 0 HG2 PRO A 25 11.170 -8.321 7.298 1.00 0.00 H new ATOM 0 HG3 PRO A 25 11.212 -6.581 7.503 1.00 0.00 H new ATOM 0 HD2 PRO A 25 8.805 -8.380 7.147 1.00 0.00 H new ATOM 0 HD3 PRO A 25 9.018 -7.039 8.255 1.00 0.00 H new ATOM 327 N ALA A 26 7.748 -6.798 3.412 1.00 0.00 N ATOM 328 CA ALA A 26 6.972 -7.421 2.335 1.00 0.00 C ATOM 329 C ALA A 26 6.418 -6.353 1.398 1.00 0.00 C ATOM 330 O ALA A 26 6.508 -6.480 0.173 1.00 0.00 O ATOM 331 CB ALA A 26 5.844 -8.280 2.904 1.00 0.00 C ATOM 0 H ALA A 26 7.337 -5.937 3.773 1.00 0.00 H new ATOM 0 HA ALA A 26 7.634 -8.072 1.765 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.283 -8.732 2.086 1.00 0.00 H new ATOM 0 HB2 ALA A 26 6.266 -9.065 3.532 1.00 0.00 H new ATOM 0 HB3 ALA A 26 5.178 -7.657 3.501 1.00 0.00 H new ATOM 337 N TYR A 27 5.845 -5.304 1.997 1.00 0.00 N ATOM 338 CA TYR A 27 5.283 -4.178 1.252 1.00 0.00 C ATOM 339 C TYR A 27 6.090 -2.906 1.533 1.00 0.00 C ATOM 340 O TYR A 27 5.816 -1.845 0.961 1.00 0.00 O ATOM 341 CB TYR A 27 3.809 -3.966 1.628 1.00 0.00 C ATOM 342 CG TYR A 27 2.913 -5.141 1.293 1.00 0.00 C ATOM 343 CD1 TYR A 27 2.273 -5.225 0.063 1.00 0.00 C ATOM 344 CD2 TYR A 27 2.714 -6.167 2.208 1.00 0.00 C ATOM 345 CE1 TYR A 27 1.458 -6.299 -0.244 1.00 0.00 C ATOM 346 CE2 TYR A 27 1.902 -7.243 1.908 1.00 0.00 C ATOM 347 CZ TYR A 27 1.276 -7.304 0.681 1.00 0.00 C ATOM 348 OH TYR A 27 0.466 -8.376 0.379 1.00 0.00 O ATOM 0 H TYR A 27 5.759 -5.214 3.009 1.00 0.00 H new ATOM 0 HA TYR A 27 5.338 -4.403 0.187 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.743 -3.765 2.697 1.00 0.00 H new ATOM 0 HB3 TYR A 27 3.437 -3.080 1.113 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.414 -4.439 -0.665 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.203 -6.122 3.170 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.966 -6.350 -1.204 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.758 -8.033 2.631 1.00 0.00 H new ATOM 0 HH TYR A 27 0.446 -8.995 1.138 1.00 0.00 H new ATOM 358 N CYS A 28 7.095 -3.035 2.415 1.00 0.00 N ATOM 359 CA CYS A 28 7.956 -1.918 2.796 1.00 0.00 C ATOM 360 C CYS A 28 9.224 -1.866 1.937 1.00 0.00 C ATOM 361 O CYS A 28 9.643 -0.786 1.509 1.00 0.00 O ATOM 362 CB CYS A 28 8.329 -2.016 4.277 1.00 0.00 C ATOM 363 SG CYS A 28 6.898 -1.999 5.406 1.00 0.00 S ATOM 0 H CYS A 28 7.327 -3.914 2.878 1.00 0.00 H new ATOM 0 HA CYS A 28 7.398 -0.997 2.626 1.00 0.00 H new ATOM 0 HB2 CYS A 28 8.895 -2.933 4.438 1.00 0.00 H new ATOM 0 HB3 CYS A 28 8.988 -1.186 4.531 1.00 0.00 H new