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 -5.839 -2.252 0.427 1.00 0.00 N ATOM 21 CA GLU A 3 -5.426 -1.664 -0.849 1.00 0.00 C ATOM 22 C GLU A 3 -5.199 -0.162 -0.708 1.00 0.00 C ATOM 23 O GLU A 3 -5.927 0.516 0.024 1.00 0.00 O ATOM 24 CB GLU A 3 -6.477 -1.931 -1.933 1.00 0.00 C ATOM 25 CG GLU A 3 -6.503 -3.371 -2.424 1.00 0.00 C ATOM 26 CD GLU A 3 -7.546 -3.600 -3.500 1.00 0.00 C ATOM 27 OE1 GLU A 3 -7.216 -3.431 -4.693 1.00 0.00 O ATOM 28 OE2 GLU A 3 -8.693 -3.949 -3.150 1.00 0.00 O ATOM 0 HA GLU A 3 -4.487 -2.133 -1.143 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -7.461 -1.673 -1.543 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -6.287 -1.272 -2.780 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -5.520 -3.636 -2.813 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -6.702 -4.035 -1.583 1.00 0.00 H new ATOM 35 N CYS A 4 -4.184 0.344 -1.416 1.00 0.00 N ATOM 36 CA CYS A 4 -3.843 1.768 -1.386 1.00 0.00 C ATOM 37 C CYS A 4 -4.426 2.492 -2.596 1.00 0.00 C ATOM 38 O CYS A 4 -4.357 1.987 -3.721 1.00 0.00 O ATOM 39 CB CYS A 4 -2.323 1.947 -1.351 1.00 0.00 C ATOM 40 SG CYS A 4 -1.509 1.103 0.044 1.00 0.00 S ATOM 0 H CYS A 4 -3.582 -0.216 -2.020 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.274 2.202 -0.484 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.902 1.573 -2.284 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.094 3.012 -1.302 1.00 0.00 H new ATOM 46 N VAL A 5 -4.999 3.676 -2.352 1.00 0.00 N ATOM 47 CA VAL A 5 -5.607 4.483 -3.412 1.00 0.00 C ATOM 48 C VAL A 5 -4.855 5.811 -3.567 1.00 0.00 C ATOM 49 O VAL A 5 -4.852 6.644 -2.656 1.00 0.00 O ATOM 50 CB VAL A 5 -7.123 4.763 -3.149 1.00 0.00 C ATOM 51 CG1 VAL A 5 -7.825 5.256 -4.414 1.00 0.00 C ATOM 52 CG2 VAL A 5 -7.837 3.524 -2.612 1.00 0.00 C ATOM 0 H VAL A 5 -5.054 4.097 -1.424 1.00 0.00 H new ATOM 0 HA VAL A 5 -5.532 3.907 -4.335 1.00 0.00 H new ATOM 0 HB VAL A 5 -7.173 5.547 -2.393 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -8.877 5.441 -4.198 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -7.356 6.180 -4.754 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -7.743 4.499 -5.194 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -8.888 3.755 -2.441 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -7.757 2.715 -3.338 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -7.376 3.216 -1.674 1.00 0.00 H new ATOM 62 N ARG A 6 -4.210 5.987 -4.740 1.00 0.00 N ATOM 63 CA ARG A 6 -3.430 7.207 -5.085 1.00 0.00 C ATOM 64 C ARG A 6 -2.340 7.539 -4.044 1.00 0.00 C ATOM 65 O ARG A 6 -1.922 8.697 -3.905 1.00 0.00 O ATOM 66 CB ARG A 6 -4.364 8.416 -5.299 1.00 0.00 C ATOM 67 CG ARG A 6 -5.173 8.346 -6.587 1.00 0.00 C ATOM 68 CD ARG A 6 -6.046 9.578 -6.764 1.00 0.00 C ATOM 69 NE ARG A 6 -6.810 9.535 -8.016 1.00 0.00 N ATOM 70 CZ ARG A 6 -7.497 10.567 -8.528 1.00 0.00 C ATOM 71 NH1 ARG A 6 -7.534 11.746 -7.908 1.00 0.00 N ATOM 72 NH2 ARG A 6 -8.154 10.415 -9.670 1.00 0.00 N ATOM 0 H ARG A 6 -4.212 5.287 -5.481 1.00 0.00 H new ATOM 0 HA ARG A 6 -2.914 6.989 -6.020 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -5.049 8.488 -4.454 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -3.767 9.328 -5.305 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.498 8.252 -7.437 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -5.799 7.454 -6.577 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -6.734 9.659 -5.922 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -5.420 10.471 -6.751 1.00 0.00 H new ATOM 0 HE ARG A 6 -6.819 8.657 -8.535 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -7.034 11.875 -7.028 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -8.062 12.519 -8.313 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -8.135 9.517 -10.154 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -8.678 11.196 -10.065 1.00 0.00 H new ATOM 86 N GLY A 7 -1.869 6.504 -3.338 1.00 0.00 N ATOM 87 CA GLY A 7 -0.835 6.673 -2.322 1.00 0.00 C ATOM 88 C GLY A 7 -1.386 7.035 -0.948 1.00 0.00 C ATOM 89 O GLY A 7 -0.694 7.682 -0.155 1.00 0.00 O ATOM 0 H GLY A 7 -2.190 5.543 -3.455 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.261 5.750 -2.243 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.144 7.452 -2.644 1.00 0.00 H new ATOM 93 N ARG A 8 -2.626 6.617 -0.670 1.00 0.00 N ATOM 94 CA ARG A 8 -3.274 6.894 0.614 1.00 0.00 C ATOM 95 C ARG A 8 -3.849 5.613 1.216 1.00 0.00 C ATOM 96 O ARG A 8 -4.776 5.011 0.661 1.00 0.00 O ATOM 97 CB ARG A 8 -4.379 7.948 0.452 1.00 0.00 C ATOM 98 CG ARG A 8 -3.858 9.355 0.185 1.00 0.00 C ATOM 99 CD ARG A 8 -4.991 10.362 0.046 1.00 0.00 C ATOM 100 NE ARG A 8 -5.613 10.683 1.339 1.00 0.00 N ATOM 101 CZ ARG A 8 -6.583 11.593 1.514 1.00 0.00 C ATOM 102 NH1 ARG A 8 -7.066 12.293 0.489 1.00 0.00 N ATOM 103 NH2 ARG A 8 -7.071 11.801 2.729 1.00 0.00 N ATOM 0 H ARG A 8 -3.202 6.083 -1.321 1.00 0.00 H new ATOM 0 HA ARG A 8 -2.519 7.288 1.294 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.032 7.652 -0.369 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.989 7.963 1.356 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.200 9.659 0.999 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -3.259 9.354 -0.726 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.608 11.276 -0.408 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -5.748 9.963 -0.630 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.283 10.178 2.162 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.698 12.142 -0.450 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.804 12.980 0.643 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -6.709 11.271 3.522 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.809 12.491 2.871 1.00 0.00 H new ATOM 117 N CYS A 9 -3.274 5.199 2.352 1.00 0.00 N ATOM 118 CA CYS A 9 -3.700 3.987 3.059 1.00 0.00 C ATOM 119 C CYS A 9 -3.533 4.155 4.579 1.00 0.00 C ATOM 120 O CYS A 9 -2.403 4.308 5.057 1.00 0.00 O ATOM 121 CB CYS A 9 -2.892 2.773 2.569 1.00 0.00 C ATOM 122 SG CYS A 9 -3.379 1.183 3.313 1.00 0.00 S ATOM 0 H CYS A 9 -2.504 5.693 2.804 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.756 3.820 2.845 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.995 2.699 1.486 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.837 2.948 2.778 1.00 0.00 H new ATOM 128 N PRO A 10 -4.650 4.145 5.371 1.00 0.00 N ATOM 129 CA PRO A 10 -4.580 4.290 6.835 1.00 0.00 C ATOM 130 C PRO A 10 -4.224 2.968 7.546 1.00 0.00 C ATOM 131 O PRO A 10 -3.733 2.033 6.910 1.00 0.00 O ATOM 132 CB PRO A 10 -5.994 4.767 7.189 1.00 0.00 C ATOM 133 CG PRO A 10 -6.878 4.126 6.177 1.00 0.00 C ATOM 134 CD PRO A 10 -6.063 4.020 4.908 1.00 0.00 C ATOM 0 HA PRO A 10 -3.795 4.975 7.156 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -6.270 4.469 8.200 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -6.067 5.854 7.146 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.204 3.142 6.513 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -7.777 4.721 6.013 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -6.234 3.070 4.403 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -6.322 4.808 4.201 1.00 0.00 H new ATOM 142 N GLY A 11 -4.482 2.911 8.860 1.00 0.00 N ATOM 143 CA GLY A 11 -4.191 1.717 9.647 1.00 0.00 C ATOM 144 C GLY A 11 -2.807 1.744 10.277 1.00 0.00 C ATOM 145 O GLY A 11 -2.598 1.166 11.348 1.00 0.00 O ATOM 0 H GLY A 11 -4.890 3.678 9.394 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.940 1.615 10.432 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -4.277 0.838 9.008 1.00 0.00 H new ATOM 149 N GLY A 12 -1.866 2.418 9.604 1.00 0.00 N ATOM 150 CA GLY A 12 -0.498 2.518 10.095 1.00 0.00 C ATOM 151 C GLY A 12 0.428 1.482 9.479 1.00 0.00 C ATOM 152 O GLY A 12 1.202 0.837 10.192 1.00 0.00 O ATOM 0 H GLY A 12 -2.033 2.899 8.720 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.113 3.515 9.882 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.497 2.401 11.179 1.00 0.00 H new ATOM 156 N LEU A 13 0.344 1.327 8.152 1.00 0.00 N ATOM 157 CA LEU A 13 1.174 0.367 7.417 1.00 0.00 C ATOM 158 C LEU A 13 1.771 1.015 6.152 1.00 0.00 C ATOM 159 O LEU A 13 1.639 2.227 5.955 1.00 0.00 O ATOM 160 CB LEU A 13 0.382 -0.931 7.094 1.00 0.00 C ATOM 161 CG LEU A 13 -1.011 -0.771 6.454 1.00 0.00 C ATOM 162 CD1 LEU A 13 -1.395 -2.043 5.717 1.00 0.00 C ATOM 163 CD2 LEU A 13 -2.068 -0.450 7.505 1.00 0.00 C ATOM 0 H LEU A 13 -0.296 1.859 7.562 1.00 0.00 H new ATOM 0 HA LEU A 13 2.008 0.076 8.056 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.991 -1.540 6.426 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.265 -1.493 8.020 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.963 0.060 5.750 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.381 -1.920 5.268 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.663 -2.246 4.935 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.417 -2.877 6.418 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.040 -0.343 7.023 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.112 -1.258 8.235 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.809 0.481 8.009 1.00 0.00 H new ATOM 175 N CYS A 14 2.424 0.205 5.304 1.00 0.00 N ATOM 176 CA CYS A 14 3.072 0.705 4.087 1.00 0.00 C ATOM 177 C CYS A 14 2.269 0.359 2.828 1.00 0.00 C ATOM 178 O CYS A 14 1.307 -0.412 2.889 1.00 0.00 O ATOM 179 CB CYS A 14 4.490 0.130 3.992 1.00 0.00 C ATOM 180 SG CYS A 14 5.542 0.935 2.742 1.00 0.00 S ATOM 0 H CYS A 14 2.516 -0.801 5.442 1.00 0.00 H new ATOM 0 HA CYS A 14 3.119 1.792 4.149 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.971 0.218 4.966 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.424 -0.934 3.764 1.00 0.00 H new ATOM 186 N CYS A 15 2.671 0.946 1.690 1.00 0.00 N ATOM 187 CA CYS A 15 2.007 0.713 0.407 1.00 0.00 C ATOM 188 C CYS A 15 2.977 0.168 -0.637 1.00 0.00 C ATOM 189 O CYS A 15 4.066 0.717 -0.830 1.00 0.00 O ATOM 190 CB CYS A 15 1.377 2.007 -0.109 1.00 0.00 C ATOM 191 SG CYS A 15 -0.172 2.468 0.727 1.00 0.00 S ATOM 0 H CYS A 15 3.460 1.590 1.637 1.00 0.00 H new ATOM 0 HA CYS A 15 1.229 -0.032 0.574 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.095 2.819 0.007 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.183 1.903 -1.177 1.00 0.00 H new ATOM 197 N SER A 16 2.567 -0.920 -1.304 1.00 0.00 N ATOM 198 CA SER A 16 3.370 -1.548 -2.353 1.00 0.00 C ATOM 199 C SER A 16 3.009 -0.964 -3.719 1.00 0.00 C ATOM 200 O SER A 16 1.831 -0.703 -3.995 1.00 0.00 O ATOM 201 CB SER A 16 3.158 -3.064 -2.354 1.00 0.00 C ATOM 202 OG SER A 16 4.086 -3.715 -3.208 1.00 0.00 O ATOM 0 H SER A 16 1.675 -1.384 -1.131 1.00 0.00 H new ATOM 0 HA SER A 16 4.422 -1.344 -2.151 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.263 -3.448 -1.339 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.142 -3.291 -2.677 1.00 0.00 H new ATOM 0 HG SER A 16 3.928 -4.682 -3.187 1.00 0.00 H new ATOM 208 N LYS A 17 4.040 -0.800 -4.570 1.00 0.00 N ATOM 209 CA LYS A 17 3.900 -0.225 -5.928 1.00 0.00 C ATOM 210 C LYS A 17 2.866 -0.950 -6.802 1.00 0.00 C ATOM 211 O LYS A 17 2.370 -0.376 -7.777 1.00 0.00 O ATOM 212 CB LYS A 17 5.257 -0.228 -6.640 1.00 0.00 C ATOM 213 CG LYS A 17 6.233 0.814 -6.112 1.00 0.00 C ATOM 214 CD LYS A 17 7.560 0.761 -6.852 1.00 0.00 C ATOM 215 CE LYS A 17 8.534 1.801 -6.326 1.00 0.00 C ATOM 216 NZ LYS A 17 9.837 1.757 -7.045 1.00 0.00 N ATOM 0 H LYS A 17 4.998 -1.062 -4.337 1.00 0.00 H new ATOM 0 HA LYS A 17 3.538 0.794 -5.790 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.706 -1.216 -6.540 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.098 -0.056 -7.705 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.797 1.808 -6.216 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.402 0.649 -5.048 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.996 -0.233 -6.748 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.391 0.925 -7.916 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.096 2.794 -6.430 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.701 1.636 -5.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 10.473 2.482 -6.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 10.268 0.818 -6.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.681 1.940 -8.057 1.00 0.00 H new ATOM 230 N PHE A 18 2.548 -2.204 -6.452 1.00 0.00 N ATOM 231 CA PHE A 18 1.562 -3.004 -7.196 1.00 0.00 C ATOM 232 C PHE A 18 0.123 -2.588 -6.849 1.00 0.00 C ATOM 233 O PHE A 18 -0.837 -3.077 -7.456 1.00 0.00 O ATOM 234 CB PHE A 18 1.760 -4.496 -6.902 1.00 0.00 C ATOM 235 CG PHE A 18 3.020 -5.070 -7.492 1.00 0.00 C ATOM 236 CD1 PHE A 18 4.203 -5.069 -6.768 1.00 0.00 C ATOM 237 CD2 PHE A 18 3.020 -5.611 -8.769 1.00 0.00 C ATOM 238 CE1 PHE A 18 5.361 -5.596 -7.307 1.00 0.00 C ATOM 239 CE2 PHE A 18 4.176 -6.139 -9.312 1.00 0.00 C ATOM 240 CZ PHE A 18 5.348 -6.131 -8.580 1.00 0.00 C ATOM 0 H PHE A 18 2.961 -2.689 -5.655 1.00 0.00 H new ATOM 0 HA PHE A 18 1.720 -2.821 -8.259 1.00 0.00 H new ATOM 0 HB2 PHE A 18 1.775 -4.645 -5.822 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.904 -5.049 -7.288 1.00 0.00 H new ATOM 0 HD1 PHE A 18 4.219 -4.652 -5.772 1.00 0.00 H new ATOM 0 HD2 PHE A 18 2.107 -5.620 -9.345 1.00 0.00 H new ATOM 0 HE1 PHE A 18 6.276 -5.589 -6.733 1.00 0.00 H new ATOM 0 HE2 PHE A 18 4.163 -6.557 -10.308 1.00 0.00 H new ATOM 0 HZ PHE A 18 6.253 -6.543 -9.003 1.00 0.00 H new ATOM 250 N GLY A 19 -0.006 -1.674 -5.874 1.00 0.00 N ATOM 251 CA GLY A 19 -1.309 -1.187 -5.445 1.00 0.00 C ATOM 252 C GLY A 19 -1.853 -1.957 -4.258 1.00 0.00 C ATOM 253 O GLY A 19 -3.023 -2.354 -4.258 1.00 0.00 O ATOM 0 H GLY A 19 0.782 -1.263 -5.373 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.231 -0.131 -5.185 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.012 -1.260 -6.275 1.00 0.00 H new ATOM 257 N PHE A 20 -1.001 -2.169 -3.244 1.00 0.00 N ATOM 258 CA PHE A 20 -1.398 -2.911 -2.039 1.00 0.00 C ATOM 259 C PHE A 20 -0.886 -2.232 -0.764 1.00 0.00 C ATOM 260 O PHE A 20 -0.082 -1.300 -0.829 1.00 0.00 O ATOM 261 CB PHE A 20 -0.888 -4.360 -2.114 1.00 0.00 C ATOM 262 CG PHE A 20 -1.600 -5.202 -3.136 1.00 0.00 C ATOM 263 CD1 PHE A 20 -1.143 -5.265 -4.444 1.00 0.00 C ATOM 264 CD2 PHE A 20 -2.728 -5.931 -2.789 1.00 0.00 C ATOM 265 CE1 PHE A 20 -1.796 -6.038 -5.384 1.00 0.00 C ATOM 266 CE2 PHE A 20 -3.384 -6.706 -3.727 1.00 0.00 C ATOM 267 CZ PHE A 20 -2.918 -6.760 -5.025 1.00 0.00 C ATOM 0 H PHE A 20 -0.036 -1.838 -3.234 1.00 0.00 H new ATOM 0 HA PHE A 20 -2.487 -2.918 -1.996 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.177 -4.349 -2.345 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -0.997 -4.825 -1.134 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.266 -4.703 -4.731 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.098 -5.893 -1.775 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -1.430 -6.078 -6.399 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -4.261 -7.269 -3.444 1.00 0.00 H new ATOM 0 HZ PHE A 20 -3.429 -7.365 -5.759 1.00 0.00 H new ATOM 277 N CYS A 21 -1.374 -2.707 0.392 1.00 0.00 N ATOM 278 CA CYS A 21 -0.980 -2.166 1.691 1.00 0.00 C ATOM 279 C CYS A 21 -0.497 -3.284 2.616 1.00 0.00 C ATOM 280 O CYS A 21 -1.060 -4.383 2.613 1.00 0.00 O ATOM 281 CB CYS A 21 -2.154 -1.418 2.329 1.00 0.00 C ATOM 282 SG CYS A 21 -1.672 0.085 3.240 1.00 0.00 S ATOM 0 H CYS A 21 -2.047 -3.471 0.448 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.158 -1.467 1.540 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.864 -1.145 1.548 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.673 -2.092 3.010 1.00 0.00 H new ATOM 288 N GLY A 22 0.547 -2.990 3.402 1.00 0.00 N ATOM 289 CA GLY A 22 1.106 -3.970 4.323 1.00 0.00 C ATOM 290 C GLY A 22 2.273 -3.415 5.118 1.00 0.00 C ATOM 291 O GLY A 22 2.989 -2.531 4.640 1.00 0.00 O ATOM 0 H GLY A 22 1.015 -2.084 3.414 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.328 -4.305 5.010 1.00 0.00 H new ATOM 0 HA3 GLY A 22 1.435 -4.845 3.763 1.00 0.00 H new ATOM 295 N SER A 23 2.458 -3.941 6.333 1.00 0.00 N ATOM 296 CA SER A 23 3.539 -3.503 7.214 1.00 0.00 C ATOM 297 C SER A 23 4.704 -4.489 7.182 1.00 0.00 C ATOM 298 O SER A 23 4.497 -5.703 7.091 1.00 0.00 O ATOM 299 CB SER A 23 3.021 -3.349 8.648 1.00 0.00 C ATOM 300 OG SER A 23 3.981 -2.712 9.478 1.00 0.00 O ATOM 0 H SER A 23 1.869 -4.674 6.728 1.00 0.00 H new ATOM 0 HA SER A 23 3.898 -2.538 6.857 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.099 -2.768 8.643 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.778 -4.330 9.056 1.00 0.00 H new ATOM 0 HG SER A 23 3.623 -2.626 10.386 1.00 0.00 H new ATOM 306 N GLY A 24 5.925 -3.949 7.258 1.00 0.00 N ATOM 307 CA GLY A 24 7.126 -4.772 7.242 1.00 0.00 C ATOM 308 C GLY A 24 7.779 -4.847 5.861 1.00 0.00 C ATOM 309 O GLY A 24 7.272 -4.233 4.917 1.00 0.00 O ATOM 0 H GLY A 24 6.101 -2.947 7.331 1.00 0.00 H new ATOM 0 HA2 GLY A 24 7.845 -4.371 7.957 1.00 0.00 H new ATOM 0 HA3 GLY A 24 6.874 -5.779 7.574 1.00 0.00 H new ATOM 313 N PRO A 25 8.916 -5.596 5.702 1.00 0.00 N ATOM 314 CA PRO A 25 9.616 -5.728 4.413 1.00 0.00 C ATOM 315 C PRO A 25 8.945 -6.754 3.483 1.00 0.00 C ATOM 316 O PRO A 25 9.515 -7.804 3.157 1.00 0.00 O ATOM 317 CB PRO A 25 11.040 -6.182 4.816 1.00 0.00 C ATOM 318 CG PRO A 25 11.055 -6.239 6.313 1.00 0.00 C ATOM 319 CD PRO A 25 9.624 -6.356 6.748 1.00 0.00 C ATOM 0 HA PRO A 25 9.607 -4.798 3.845 1.00 0.00 H new ATOM 0 HB2 PRO A 25 11.273 -7.157 4.387 1.00 0.00 H new ATOM 0 HB3 PRO A 25 11.790 -5.483 4.446 1.00 0.00 H new ATOM 0 HG2 PRO A 25 11.638 -7.091 6.663 1.00 0.00 H new ATOM 0 HG3 PRO A 25 11.516 -5.344 6.731 1.00 0.00 H new ATOM 0 HD2 PRO A 25 9.295 -7.394 6.790 1.00 0.00 H new ATOM 0 HD3 PRO A 25 9.464 -5.931 7.739 1.00 0.00 H new ATOM 327 N ALA A 26 7.717 -6.426 3.067 1.00 0.00 N ATOM 328 CA ALA A 26 6.927 -7.282 2.177 1.00 0.00 C ATOM 329 C ALA A 26 6.167 -6.426 1.170 1.00 0.00 C ATOM 330 O ALA A 26 6.208 -6.683 -0.036 1.00 0.00 O ATOM 331 CB ALA A 26 5.967 -8.163 2.976 1.00 0.00 C ATOM 0 H ALA A 26 7.245 -5.563 3.337 1.00 0.00 H new ATOM 0 HA ALA A 26 7.606 -7.940 1.635 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.393 -8.788 2.292 1.00 0.00 H new ATOM 0 HB2 ALA A 26 6.536 -8.797 3.657 1.00 0.00 H new ATOM 0 HB3 ALA A 26 5.287 -7.533 3.550 1.00 0.00 H new ATOM 337 N TYR A 27 5.478 -5.405 1.689 1.00 0.00 N ATOM 338 CA TYR A 27 4.721 -4.466 0.868 1.00 0.00 C ATOM 339 C TYR A 27 5.449 -3.121 0.804 1.00 0.00 C ATOM 340 O TYR A 27 5.047 -2.222 0.059 1.00 0.00 O ATOM 341 CB TYR A 27 3.308 -4.276 1.433 1.00 0.00 C ATOM 342 CG TYR A 27 2.416 -5.488 1.269 1.00 0.00 C ATOM 343 CD1 TYR A 27 1.597 -5.627 0.155 1.00 0.00 C ATOM 344 CD2 TYR A 27 2.397 -6.493 2.226 1.00 0.00 C ATOM 345 CE1 TYR A 27 0.783 -6.732 0.002 1.00 0.00 C ATOM 346 CE2 TYR A 27 1.585 -7.602 2.081 1.00 0.00 C ATOM 347 CZ TYR A 27 0.781 -7.718 0.968 1.00 0.00 C ATOM 348 OH TYR A 27 -0.029 -8.820 0.819 1.00 0.00 O ATOM 0 H TYR A 27 5.432 -5.210 2.689 1.00 0.00 H new ATOM 0 HA TYR A 27 4.638 -4.873 -0.140 1.00 0.00 H new ATOM 0 HB2 TYR A 27 3.380 -4.031 2.493 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.841 -3.424 0.940 1.00 0.00 H new ATOM 0 HD1 TYR A 27 1.597 -4.858 -0.604 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.027 -6.407 3.099 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.151 -6.824 -0.869 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.581 -8.374 2.836 1.00 0.00 H new ATOM 0 HH TYR A 27 0.089 -9.419 1.586 1.00 0.00 H new ATOM 358 N CYS A 28 6.529 -3.004 1.591 1.00 0.00 N ATOM 359 CA CYS A 28 7.325 -1.784 1.644 1.00 0.00 C ATOM 360 C CYS A 28 8.684 -1.975 0.965 1.00 0.00 C ATOM 361 O CYS A 28 9.139 -1.096 0.227 1.00 0.00 O ATOM 362 CB CYS A 28 7.518 -1.337 3.094 1.00 0.00 C ATOM 363 SG CYS A 28 7.430 0.468 3.327 1.00 0.00 S ATOM 0 H CYS A 28 6.867 -3.749 2.201 1.00 0.00 H new ATOM 0 HA CYS A 28 6.783 -1.009 1.102 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.758 -1.811 3.715 1.00 0.00 H new ATOM 0 HB3 CYS A 28 8.486 -1.693 3.448 1.00 0.00 H new