USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 199 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 Set 1.1: A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 14 SER OG : rot 160:sc= -0.193 USER MOD Single : A 8 MET CE :methyl 168:sc= 0 (180deg=-0.00133) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 HIS : no HD1:sc= -0.0535 X(o=-0.053,f=-0.053) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 27 N VAL A 2 5.899 6.604 -7.462 1.00 0.00 N ATOM 28 CA VAL A 2 6.938 6.229 -6.454 1.00 0.00 C ATOM 29 C VAL A 2 6.315 5.321 -5.408 1.00 0.00 C ATOM 30 O VAL A 2 5.692 5.756 -4.462 1.00 0.00 O ATOM 31 CB VAL A 2 7.458 7.480 -5.764 1.00 0.00 C ATOM 32 CG1 VAL A 2 8.571 7.115 -4.759 1.00 0.00 C ATOM 33 CG2 VAL A 2 8.020 8.417 -6.828 1.00 0.00 C ATOM 0 HA VAL A 2 7.758 5.718 -6.958 1.00 0.00 H new ATOM 0 HB VAL A 2 6.646 7.963 -5.221 1.00 0.00 H new ATOM 0 HG11 VAL A 2 8.934 8.021 -4.273 1.00 0.00 H new ATOM 0 HG12 VAL A 2 8.173 6.434 -4.007 1.00 0.00 H new ATOM 0 HG13 VAL A 2 9.394 6.632 -5.287 1.00 0.00 H new ATOM 0 HG21 VAL A 2 8.399 9.322 -6.353 1.00 0.00 H new ATOM 0 HG22 VAL A 2 8.831 7.919 -7.359 1.00 0.00 H new ATOM 0 HG23 VAL A 2 7.232 8.680 -7.534 1.00 0.00 H new ATOM 43 N CYS A 3 6.512 4.078 -5.630 1.00 0.00 N ATOM 44 CA CYS A 3 6.019 3.020 -4.681 1.00 0.00 C ATOM 45 C CYS A 3 6.955 1.795 -4.705 1.00 0.00 C ATOM 46 O CYS A 3 6.654 0.810 -5.349 1.00 0.00 O ATOM 47 CB CYS A 3 4.632 2.607 -5.102 1.00 0.00 C ATOM 48 SG CYS A 3 3.862 1.265 -4.171 1.00 0.00 S ATOM 0 H CYS A 3 7.006 3.716 -6.446 1.00 0.00 H new ATOM 0 HA CYS A 3 6.003 3.420 -3.667 1.00 0.00 H new ATOM 0 HB2 CYS A 3 3.983 3.481 -5.037 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.669 2.314 -6.151 1.00 0.00 H new ATOM 53 N PRO A 4 8.081 1.867 -4.002 1.00 0.00 N ATOM 54 CA PRO A 4 9.051 0.746 -3.984 1.00 0.00 C ATOM 55 C PRO A 4 8.348 -0.590 -3.652 1.00 0.00 C ATOM 56 O PRO A 4 7.340 -0.608 -2.972 1.00 0.00 O ATOM 57 CB PRO A 4 10.104 1.170 -2.913 1.00 0.00 C ATOM 58 CG PRO A 4 9.945 2.717 -2.749 1.00 0.00 C ATOM 59 CD PRO A 4 8.492 3.040 -3.184 1.00 0.00 C ATOM 0 HA PRO A 4 9.523 0.568 -4.950 1.00 0.00 H new ATOM 0 HB2 PRO A 4 9.929 0.656 -1.968 1.00 0.00 H new ATOM 0 HB3 PRO A 4 11.113 0.912 -3.234 1.00 0.00 H new ATOM 0 HG2 PRO A 4 10.121 3.021 -1.717 1.00 0.00 H new ATOM 0 HG3 PRO A 4 10.666 3.252 -3.367 1.00 0.00 H new ATOM 0 HD2 PRO A 4 7.839 3.171 -2.321 1.00 0.00 H new ATOM 0 HD3 PRO A 4 8.446 3.963 -3.762 1.00 0.00 H new ATOM 67 N ARG A 5 8.898 -1.677 -4.140 1.00 0.00 N ATOM 68 CA ARG A 5 8.251 -3.013 -3.932 1.00 0.00 C ATOM 69 C ARG A 5 8.482 -3.547 -2.515 1.00 0.00 C ATOM 70 O ARG A 5 9.510 -4.127 -2.230 1.00 0.00 O ATOM 71 CB ARG A 5 8.863 -3.998 -4.932 1.00 0.00 C ATOM 72 CG ARG A 5 8.581 -3.508 -6.354 1.00 0.00 C ATOM 73 CD ARG A 5 9.240 -4.462 -7.354 1.00 0.00 C ATOM 74 NE ARG A 5 8.614 -5.808 -7.224 1.00 0.00 N ATOM 75 CZ ARG A 5 8.988 -6.769 -8.024 1.00 0.00 C ATOM 76 NH1 ARG A 5 10.074 -7.435 -7.743 1.00 0.00 N ATOM 77 NH2 ARG A 5 8.263 -7.032 -9.077 1.00 0.00 N ATOM 0 H ARG A 5 9.767 -1.697 -4.673 1.00 0.00 H new ATOM 0 HA ARG A 5 7.176 -2.903 -4.078 1.00 0.00 H new ATOM 0 HB2 ARG A 5 9.938 -4.080 -4.769 1.00 0.00 H new ATOM 0 HB3 ARG A 5 8.441 -4.992 -4.786 1.00 0.00 H new ATOM 0 HG2 ARG A 5 7.506 -3.463 -6.530 1.00 0.00 H new ATOM 0 HG3 ARG A 5 8.968 -2.498 -6.487 1.00 0.00 H new ATOM 0 HD2 ARG A 5 9.118 -4.086 -8.370 1.00 0.00 H new ATOM 0 HD3 ARG A 5 10.312 -4.525 -7.164 1.00 0.00 H new ATOM 0 HE ARG A 5 7.899 -5.977 -6.516 1.00 0.00 H new ATOM 0 HH11 ARG A 5 10.615 -7.201 -6.910 1.00 0.00 H new ATOM 0 HH12 ARG A 5 10.383 -8.190 -8.356 1.00 0.00 H new ATOM 0 HH21 ARG A 5 7.419 -6.490 -9.264 1.00 0.00 H new ATOM 0 HH22 ARG A 5 8.540 -7.780 -9.713 1.00 0.00 H new ATOM 91 N ILE A 6 7.511 -3.337 -1.647 1.00 0.00 N ATOM 92 CA ILE A 6 7.579 -3.886 -0.240 1.00 0.00 C ATOM 93 C ILE A 6 6.223 -4.495 0.097 1.00 0.00 C ATOM 94 O ILE A 6 5.189 -4.012 -0.320 1.00 0.00 O ATOM 95 CB ILE A 6 7.908 -2.767 0.765 1.00 0.00 C ATOM 96 CG1 ILE A 6 9.234 -2.116 0.328 1.00 0.00 C ATOM 97 CG2 ILE A 6 8.070 -3.347 2.190 1.00 0.00 C ATOM 98 CD1 ILE A 6 9.658 -0.974 1.290 1.00 0.00 C ATOM 0 H ILE A 6 6.666 -2.804 -1.853 1.00 0.00 H new ATOM 0 HA ILE A 6 8.365 -4.639 -0.178 1.00 0.00 H new ATOM 0 HB ILE A 6 7.099 -2.036 0.781 1.00 0.00 H new ATOM 0 HG12 ILE A 6 10.017 -2.873 0.295 1.00 0.00 H new ATOM 0 HG13 ILE A 6 9.130 -1.721 -0.682 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.302 -2.541 2.886 1.00 0.00 H new ATOM 0 HG22 ILE A 6 7.142 -3.832 2.493 1.00 0.00 H new ATOM 0 HG23 ILE A 6 8.880 -4.077 2.196 1.00 0.00 H new ATOM 0 HD11 ILE A 6 10.598 -0.540 0.948 1.00 0.00 H new ATOM 0 HD12 ILE A 6 8.886 -0.204 1.303 1.00 0.00 H new ATOM 0 HD13 ILE A 6 9.788 -1.375 2.295 1.00 0.00 H new ATOM 110 N LEU A 7 6.273 -5.558 0.857 1.00 0.00 N ATOM 111 CA LEU A 7 5.031 -6.316 1.255 1.00 0.00 C ATOM 112 C LEU A 7 4.713 -6.084 2.742 1.00 0.00 C ATOM 113 O LEU A 7 5.120 -6.840 3.602 1.00 0.00 O ATOM 114 CB LEU A 7 5.291 -7.826 0.990 1.00 0.00 C ATOM 115 CG LEU A 7 5.039 -8.228 -0.499 1.00 0.00 C ATOM 116 CD1 LEU A 7 3.522 -8.334 -0.808 1.00 0.00 C ATOM 117 CD2 LEU A 7 5.698 -7.227 -1.474 1.00 0.00 C ATOM 0 H LEU A 7 7.139 -5.947 1.231 1.00 0.00 H new ATOM 0 HA LEU A 7 4.176 -5.969 0.674 1.00 0.00 H new ATOM 0 HB2 LEU A 7 6.320 -8.066 1.258 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.646 -8.421 1.637 1.00 0.00 H new ATOM 0 HG LEU A 7 5.495 -9.207 -0.642 1.00 0.00 H new ATOM 0 HD11 LEU A 7 3.382 -8.615 -1.852 1.00 0.00 H new ATOM 0 HD12 LEU A 7 3.072 -9.090 -0.165 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.045 -7.371 -0.625 1.00 0.00 H new ATOM 0 HD21 LEU A 7 5.503 -7.537 -2.501 1.00 0.00 H new ATOM 0 HD22 LEU A 7 5.283 -6.233 -1.310 1.00 0.00 H new ATOM 0 HD23 LEU A 7 6.774 -7.204 -1.300 1.00 0.00 H new ATOM 129 N MET A 8 3.983 -5.027 2.992 1.00 0.00 N ATOM 130 CA MET A 8 3.476 -4.709 4.384 1.00 0.00 C ATOM 131 C MET A 8 1.944 -4.804 4.384 1.00 0.00 C ATOM 132 O MET A 8 1.318 -4.649 3.353 1.00 0.00 O ATOM 133 CB MET A 8 3.917 -3.285 4.795 1.00 0.00 C ATOM 134 CG MET A 8 3.310 -2.204 3.880 1.00 0.00 C ATOM 135 SD MET A 8 3.772 -0.480 4.224 1.00 0.00 S ATOM 136 CE MET A 8 2.460 -0.083 5.419 1.00 0.00 C ATOM 0 H MET A 8 3.705 -4.350 2.281 1.00 0.00 H new ATOM 0 HA MET A 8 3.890 -5.420 5.099 1.00 0.00 H new ATOM 0 HB2 MET A 8 3.618 -3.097 5.826 1.00 0.00 H new ATOM 0 HB3 MET A 8 5.004 -3.219 4.762 1.00 0.00 H new ATOM 0 HG2 MET A 8 3.592 -2.432 2.852 1.00 0.00 H new ATOM 0 HG3 MET A 8 2.224 -2.282 3.937 1.00 0.00 H new ATOM 0 HE1 MET A 8 2.690 0.862 5.911 1.00 0.00 H new ATOM 0 HE2 MET A 8 1.507 0.002 4.898 1.00 0.00 H new ATOM 0 HE3 MET A 8 2.396 -0.875 6.165 1.00 0.00 H new ATOM 146 N GLU A 9 1.368 -5.051 5.532 1.00 0.00 N ATOM 147 CA GLU A 9 -0.129 -5.111 5.614 1.00 0.00 C ATOM 148 C GLU A 9 -0.690 -3.684 5.505 1.00 0.00 C ATOM 149 O GLU A 9 0.016 -2.721 5.730 1.00 0.00 O ATOM 150 CB GLU A 9 -0.530 -5.729 6.973 1.00 0.00 C ATOM 151 CG GLU A 9 -0.261 -7.241 6.970 1.00 0.00 C ATOM 152 CD GLU A 9 -0.592 -7.815 8.350 1.00 0.00 C ATOM 153 OE1 GLU A 9 0.281 -7.727 9.197 1.00 0.00 O ATOM 154 OE2 GLU A 9 -1.701 -8.309 8.477 1.00 0.00 O ATOM 0 H GLU A 9 1.860 -5.213 6.410 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.530 -5.721 4.805 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.033 -5.254 7.777 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.586 -5.541 7.169 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.866 -7.728 6.206 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.782 -7.436 6.723 1.00 0.00 H new ATOM 161 N CYS A 10 -1.953 -3.575 5.161 1.00 0.00 N ATOM 162 CA CYS A 10 -2.595 -2.218 5.049 1.00 0.00 C ATOM 163 C CYS A 10 -4.118 -2.339 5.189 1.00 0.00 C ATOM 164 O CYS A 10 -4.717 -3.278 4.702 1.00 0.00 O ATOM 165 CB CYS A 10 -2.263 -1.628 3.674 1.00 0.00 C ATOM 166 SG CYS A 10 -2.662 -2.627 2.213 1.00 0.00 S ATOM 0 H CYS A 10 -2.567 -4.362 4.953 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.216 -1.573 5.842 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.785 -0.675 3.582 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.195 -1.410 3.651 1.00 0.00 H new ATOM 171 N LYS A 11 -4.714 -1.376 5.859 1.00 0.00 N ATOM 172 CA LYS A 11 -6.208 -1.374 6.060 1.00 0.00 C ATOM 173 C LYS A 11 -6.879 -0.531 4.978 1.00 0.00 C ATOM 174 O LYS A 11 -7.960 -0.843 4.520 1.00 0.00 O ATOM 175 CB LYS A 11 -6.521 -0.758 7.429 1.00 0.00 C ATOM 176 CG LYS A 11 -5.834 -1.575 8.534 1.00 0.00 C ATOM 177 CD LYS A 11 -5.998 -0.867 9.896 1.00 0.00 C ATOM 178 CE LYS A 11 -5.212 0.473 9.954 1.00 0.00 C ATOM 179 NZ LYS A 11 -4.839 0.778 11.364 1.00 0.00 N ATOM 0 H LYS A 11 -4.227 -0.584 6.279 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.581 -2.397 6.005 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.177 0.276 7.461 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.598 -0.741 7.593 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.266 -2.575 8.580 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.776 -1.696 8.303 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.055 -0.675 10.080 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.650 -1.526 10.691 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.316 0.407 9.337 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.820 1.280 9.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.314 1.675 11.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.700 0.859 11.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.242 0.013 11.739 1.00 0.00 H new ATOM 193 N LYS A 12 -6.212 0.530 4.592 1.00 0.00 N ATOM 194 CA LYS A 12 -6.741 1.445 3.541 1.00 0.00 C ATOM 195 C LYS A 12 -5.567 2.026 2.753 1.00 0.00 C ATOM 196 O LYS A 12 -4.432 1.983 3.184 1.00 0.00 O ATOM 197 CB LYS A 12 -7.558 2.567 4.213 1.00 0.00 C ATOM 198 CG LYS A 12 -6.815 3.151 5.429 1.00 0.00 C ATOM 199 CD LYS A 12 -7.644 4.283 6.081 1.00 0.00 C ATOM 200 CE LYS A 12 -7.929 5.457 5.101 1.00 0.00 C ATOM 201 NZ LYS A 12 -7.981 6.745 5.852 1.00 0.00 N ATOM 0 H LYS A 12 -5.305 0.802 4.971 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.392 0.903 2.855 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.755 3.359 3.490 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.525 2.176 4.529 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.626 2.364 6.159 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.844 3.537 5.118 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -8.590 3.876 6.439 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.111 4.663 6.952 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.152 5.502 4.338 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.874 5.289 4.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.172 7.525 5.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.738 6.702 6.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.069 6.908 6.326 1.00 0.00 H new ATOM 215 N ASP A 13 -5.883 2.553 1.612 1.00 0.00 N ATOM 216 CA ASP A 13 -4.810 3.078 0.715 1.00 0.00 C ATOM 217 C ASP A 13 -3.901 4.095 1.416 1.00 0.00 C ATOM 218 O ASP A 13 -2.701 4.080 1.226 1.00 0.00 O ATOM 219 CB ASP A 13 -5.463 3.727 -0.508 1.00 0.00 C ATOM 220 CG ASP A 13 -6.261 2.673 -1.284 1.00 0.00 C ATOM 221 OD1 ASP A 13 -5.612 1.806 -1.847 1.00 0.00 O ATOM 222 OD2 ASP A 13 -7.476 2.794 -1.270 1.00 0.00 O ATOM 0 H ASP A 13 -6.834 2.646 1.255 1.00 0.00 H new ATOM 0 HA ASP A 13 -4.180 2.239 0.420 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -6.121 4.538 -0.195 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -4.700 4.166 -1.151 1.00 0.00 H new ATOM 227 N SER A 14 -4.476 4.952 2.214 1.00 0.00 N ATOM 228 CA SER A 14 -3.643 6.012 2.876 1.00 0.00 C ATOM 229 C SER A 14 -2.666 5.389 3.877 1.00 0.00 C ATOM 230 O SER A 14 -1.642 5.962 4.191 1.00 0.00 O ATOM 231 CB SER A 14 -4.568 7.020 3.592 1.00 0.00 C ATOM 232 OG SER A 14 -4.948 6.389 4.810 1.00 0.00 O ATOM 0 H SER A 14 -5.471 4.971 2.438 1.00 0.00 H new ATOM 0 HA SER A 14 -3.062 6.530 2.113 1.00 0.00 H new ATOM 0 HB2 SER A 14 -4.051 7.961 3.782 1.00 0.00 H new ATOM 0 HB3 SER A 14 -5.441 7.254 2.982 1.00 0.00 H new ATOM 0 HG SER A 14 -5.259 7.066 5.446 1.00 0.00 H new ATOM 238 N ASP A 15 -3.006 4.226 4.355 1.00 0.00 N ATOM 239 CA ASP A 15 -2.128 3.560 5.358 1.00 0.00 C ATOM 240 C ASP A 15 -0.720 3.357 4.796 1.00 0.00 C ATOM 241 O ASP A 15 0.252 3.386 5.524 1.00 0.00 O ATOM 242 CB ASP A 15 -2.730 2.196 5.710 1.00 0.00 C ATOM 243 CG ASP A 15 -1.919 1.555 6.839 1.00 0.00 C ATOM 244 OD1 ASP A 15 -2.269 1.823 7.977 1.00 0.00 O ATOM 245 OD2 ASP A 15 -0.997 0.833 6.500 1.00 0.00 O ATOM 0 H ASP A 15 -3.847 3.710 4.098 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.061 4.190 6.245 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.769 2.314 6.016 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.727 1.548 4.833 1.00 0.00 H new ATOM 250 N CYS A 16 -0.637 3.153 3.503 1.00 0.00 N ATOM 251 CA CYS A 16 0.697 2.923 2.860 1.00 0.00 C ATOM 252 C CYS A 16 1.430 4.244 2.631 1.00 0.00 C ATOM 253 O CYS A 16 0.823 5.267 2.387 1.00 0.00 O ATOM 254 CB CYS A 16 0.475 2.219 1.520 1.00 0.00 C ATOM 255 SG CYS A 16 -0.465 0.682 1.565 1.00 0.00 S ATOM 0 H CYS A 16 -1.433 3.136 2.866 1.00 0.00 H new ATOM 0 HA CYS A 16 1.310 2.307 3.518 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.036 2.912 0.851 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.450 2.010 1.079 1.00 0.00 H new ATOM 260 N LEU A 17 2.733 4.182 2.717 1.00 0.00 N ATOM 261 CA LEU A 17 3.574 5.410 2.512 1.00 0.00 C ATOM 262 C LEU A 17 3.713 5.713 1.012 1.00 0.00 C ATOM 263 O LEU A 17 3.298 4.940 0.166 1.00 0.00 O ATOM 264 CB LEU A 17 4.979 5.187 3.144 1.00 0.00 C ATOM 265 CG LEU A 17 4.852 4.441 4.489 1.00 0.00 C ATOM 266 CD1 LEU A 17 6.249 4.315 5.112 1.00 0.00 C ATOM 267 CD2 LEU A 17 3.929 5.216 5.449 1.00 0.00 C ATOM 0 H LEU A 17 3.258 3.332 2.921 1.00 0.00 H new ATOM 0 HA LEU A 17 3.092 6.260 2.995 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.605 4.614 2.461 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.472 6.147 3.298 1.00 0.00 H new ATOM 0 HG LEU A 17 4.423 3.454 4.317 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.177 3.790 6.064 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.899 3.757 4.438 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.665 5.309 5.277 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.850 4.676 6.393 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.344 6.207 5.631 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.939 5.313 5.003 1.00 0.00 H new ATOM 279 N ALA A 18 4.294 6.845 0.723 1.00 0.00 N ATOM 280 CA ALA A 18 4.522 7.228 -0.700 1.00 0.00 C ATOM 281 C ALA A 18 3.236 7.123 -1.535 1.00 0.00 C ATOM 282 O ALA A 18 2.141 7.169 -1.011 1.00 0.00 O ATOM 283 CB ALA A 18 5.599 6.305 -1.283 1.00 0.00 C ATOM 0 H ALA A 18 4.621 7.523 1.412 1.00 0.00 H new ATOM 0 HA ALA A 18 4.845 8.269 -0.735 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.780 6.570 -2.325 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.522 6.418 -0.714 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.262 5.270 -1.225 1.00 0.00 H new ATOM 289 N GLU A 19 3.411 6.982 -2.826 1.00 0.00 N ATOM 290 CA GLU A 19 2.241 6.904 -3.762 1.00 0.00 C ATOM 291 C GLU A 19 1.639 5.484 -3.776 1.00 0.00 C ATOM 292 O GLU A 19 0.815 5.172 -4.609 1.00 0.00 O ATOM 293 CB GLU A 19 2.783 7.300 -5.157 1.00 0.00 C ATOM 294 CG GLU A 19 1.740 7.156 -6.304 1.00 0.00 C ATOM 295 CD GLU A 19 0.360 7.687 -5.890 1.00 0.00 C ATOM 296 OE1 GLU A 19 0.269 8.893 -5.734 1.00 0.00 O ATOM 297 OE2 GLU A 19 -0.525 6.856 -5.757 1.00 0.00 O ATOM 0 H GLU A 19 4.323 6.917 -3.278 1.00 0.00 H new ATOM 0 HA GLU A 19 1.437 7.570 -3.451 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.129 8.333 -5.122 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.650 6.681 -5.388 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.089 7.698 -7.183 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.655 6.107 -6.589 1.00 0.00 H new ATOM 304 N CYS A 20 2.030 4.639 -2.839 1.00 0.00 N ATOM 305 CA CYS A 20 1.494 3.244 -2.851 1.00 0.00 C ATOM 306 C CYS A 20 0.005 3.254 -2.484 1.00 0.00 C ATOM 307 O CYS A 20 -0.523 4.223 -1.974 1.00 0.00 O ATOM 308 CB CYS A 20 2.283 2.387 -1.835 1.00 0.00 C ATOM 309 SG CYS A 20 3.977 1.915 -2.263 1.00 0.00 S ATOM 0 H CYS A 20 2.683 4.855 -2.085 1.00 0.00 H new ATOM 0 HA CYS A 20 1.606 2.819 -3.848 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.316 2.932 -0.892 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.716 1.473 -1.656 1.00 0.00 H new ATOM 314 N VAL A 21 -0.622 2.143 -2.768 1.00 0.00 N ATOM 315 CA VAL A 21 -2.091 1.954 -2.481 1.00 0.00 C ATOM 316 C VAL A 21 -2.324 0.535 -1.954 1.00 0.00 C ATOM 317 O VAL A 21 -1.539 -0.353 -2.214 1.00 0.00 O ATOM 318 CB VAL A 21 -2.881 2.165 -3.784 1.00 0.00 C ATOM 319 CG1 VAL A 21 -2.624 3.589 -4.300 1.00 0.00 C ATOM 320 CG2 VAL A 21 -2.432 1.148 -4.849 1.00 0.00 C ATOM 0 H VAL A 21 -0.173 1.334 -3.198 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.424 2.672 -1.732 1.00 0.00 H new ATOM 0 HB VAL A 21 -3.944 2.024 -3.587 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.180 3.747 -5.224 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.950 4.311 -3.552 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.559 3.720 -4.491 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.999 1.308 -5.766 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.369 1.279 -5.052 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.610 0.136 -4.484 1.00 0.00 H new ATOM 330 N CYS A 22 -3.405 0.342 -1.232 1.00 0.00 N ATOM 331 CA CYS A 22 -3.669 -1.020 -0.618 1.00 0.00 C ATOM 332 C CYS A 22 -4.360 -1.947 -1.642 1.00 0.00 C ATOM 333 O CYS A 22 -5.515 -1.756 -1.967 1.00 0.00 O ATOM 334 CB CYS A 22 -4.544 -0.857 0.639 1.00 0.00 C ATOM 335 SG CYS A 22 -4.605 -2.246 1.799 1.00 0.00 S ATOM 0 H CYS A 22 -4.112 1.052 -1.038 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.720 -1.475 -0.334 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.193 0.020 1.182 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.563 -0.644 0.315 1.00 0.00 H new ATOM 340 N LEU A 23 -3.634 -2.935 -2.130 1.00 0.00 N ATOM 341 CA LEU A 23 -4.204 -3.869 -3.160 1.00 0.00 C ATOM 342 C LEU A 23 -5.144 -4.910 -2.523 1.00 0.00 C ATOM 343 O LEU A 23 -5.291 -4.975 -1.319 1.00 0.00 O ATOM 344 CB LEU A 23 -3.035 -4.578 -3.866 1.00 0.00 C ATOM 345 CG LEU A 23 -2.133 -3.568 -4.619 1.00 0.00 C ATOM 346 CD1 LEU A 23 -0.948 -4.354 -5.214 1.00 0.00 C ATOM 347 CD2 LEU A 23 -2.911 -2.845 -5.763 1.00 0.00 C ATOM 0 H LEU A 23 -2.671 -3.133 -1.858 1.00 0.00 H new ATOM 0 HA LEU A 23 -4.794 -3.294 -3.874 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.441 -5.122 -3.132 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -3.425 -5.314 -4.569 1.00 0.00 H new ATOM 0 HG LEU A 23 -1.791 -2.801 -3.924 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.292 -3.670 -5.752 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.390 -4.835 -4.410 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.323 -5.113 -5.900 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -2.246 -2.144 -6.269 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.274 -3.583 -6.479 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.757 -2.302 -5.341 1.00 0.00 H new ATOM 359 N GLU A 24 -5.757 -5.700 -3.371 1.00 0.00 N ATOM 360 CA GLU A 24 -6.788 -6.690 -2.907 1.00 0.00 C ATOM 361 C GLU A 24 -6.351 -7.579 -1.737 1.00 0.00 C ATOM 362 O GLU A 24 -7.150 -7.918 -0.887 1.00 0.00 O ATOM 363 CB GLU A 24 -7.188 -7.583 -4.117 1.00 0.00 C ATOM 364 CG GLU A 24 -8.545 -8.269 -3.855 1.00 0.00 C ATOM 365 CD GLU A 24 -9.678 -7.236 -3.891 1.00 0.00 C ATOM 366 OE1 GLU A 24 -9.612 -6.390 -4.768 1.00 0.00 O ATOM 367 OE2 GLU A 24 -10.544 -7.353 -3.040 1.00 0.00 O ATOM 0 H GLU A 24 -5.587 -5.703 -4.377 1.00 0.00 H new ATOM 0 HA GLU A 24 -7.628 -6.108 -2.527 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -7.249 -6.976 -5.020 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -6.420 -8.337 -4.290 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -8.722 -9.039 -4.606 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -8.528 -8.767 -2.885 1.00 0.00 H new ATOM 374 N HIS A 25 -5.109 -7.935 -1.712 1.00 0.00 N ATOM 375 CA HIS A 25 -4.616 -8.872 -0.648 1.00 0.00 C ATOM 376 C HIS A 25 -4.610 -8.186 0.711 1.00 0.00 C ATOM 377 O HIS A 25 -4.427 -8.810 1.737 1.00 0.00 O ATOM 378 CB HIS A 25 -3.190 -9.329 -1.005 1.00 0.00 C ATOM 379 CG HIS A 25 -3.157 -9.776 -2.473 1.00 0.00 C ATOM 380 ND1 HIS A 25 -3.783 -10.784 -2.936 1.00 0.00 N ATOM 381 CD2 HIS A 25 -2.494 -9.239 -3.570 1.00 0.00 C ATOM 382 CE1 HIS A 25 -3.566 -10.908 -4.195 1.00 0.00 C ATOM 383 NE2 HIS A 25 -2.762 -9.969 -4.658 1.00 0.00 N ATOM 0 H HIS A 25 -4.402 -7.624 -2.378 1.00 0.00 H new ATOM 0 HA HIS A 25 -5.282 -9.733 -0.595 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -2.483 -8.515 -0.844 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -2.885 -10.149 -0.355 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -1.859 -8.366 -3.547 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -3.992 -11.691 -4.805 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -2.427 -9.833 -5.612 1.00 0.00 H new ATOM 391 N GLY A 26 -4.831 -6.910 0.671 1.00 0.00 N ATOM 392 CA GLY A 26 -4.791 -6.075 1.917 1.00 0.00 C ATOM 393 C GLY A 26 -3.357 -5.605 2.191 1.00 0.00 C ATOM 394 O GLY A 26 -3.048 -5.168 3.282 1.00 0.00 O ATOM 0 H GLY A 26 -5.042 -6.391 -0.182 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -5.450 -5.213 1.808 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -5.160 -6.654 2.764 1.00 0.00 H new ATOM 398 N TYR A 27 -2.504 -5.711 1.186 1.00 0.00 N ATOM 399 CA TYR A 27 -1.070 -5.237 1.303 1.00 0.00 C ATOM 400 C TYR A 27 -0.823 -4.107 0.293 1.00 0.00 C ATOM 401 O TYR A 27 -1.511 -3.979 -0.700 1.00 0.00 O ATOM 402 CB TYR A 27 -0.103 -6.399 0.987 1.00 0.00 C ATOM 403 CG TYR A 27 -0.121 -7.438 2.127 1.00 0.00 C ATOM 404 CD1 TYR A 27 -1.266 -8.240 2.328 1.00 0.00 C ATOM 405 CD2 TYR A 27 0.999 -7.612 2.987 1.00 0.00 C ATOM 406 CE1 TYR A 27 -1.301 -9.202 3.366 1.00 0.00 C ATOM 407 CE2 TYR A 27 0.965 -8.572 4.026 1.00 0.00 C ATOM 408 CZ TYR A 27 -0.186 -9.374 4.221 1.00 0.00 C ATOM 409 OH TYR A 27 -0.219 -10.311 5.234 1.00 0.00 O ATOM 0 H TYR A 27 -2.742 -6.110 0.278 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.897 -4.881 2.319 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.389 -6.874 0.049 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.908 -6.013 0.854 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -2.124 -8.118 1.683 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.882 -7.007 2.846 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -2.184 -9.808 3.506 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.821 -8.694 4.673 1.00 0.00 H new ATOM 0 HH TYR A 27 0.631 -10.295 5.722 1.00 0.00 H new ATOM 419 N CYS A 28 0.166 -3.319 0.597 1.00 0.00 N ATOM 420 CA CYS A 28 0.546 -2.176 -0.292 1.00 0.00 C ATOM 421 C CYS A 28 1.214 -2.670 -1.580 1.00 0.00 C ATOM 422 O CYS A 28 1.889 -3.681 -1.580 1.00 0.00 O ATOM 423 CB CYS A 28 1.521 -1.282 0.479 1.00 0.00 C ATOM 424 SG CYS A 28 0.943 -0.666 2.071 1.00 0.00 S ATOM 0 H CYS A 28 0.739 -3.415 1.435 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.352 -1.626 -0.574 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.443 -1.840 0.641 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.772 -0.427 -0.149 1.00 0.00 H new ATOM 429 N GLY A 29 1.015 -1.946 -2.657 1.00 0.00 N ATOM 430 CA GLY A 29 1.657 -2.346 -3.948 1.00 0.00 C ATOM 431 C GLY A 29 3.159 -2.056 -3.903 1.00 0.00 C ATOM 432 O GLY A 29 3.650 -1.589 -4.917 1.00 0.00 O ATOM 433 OXT GLY A 29 3.729 -2.316 -2.856 1.00 0.00 O ATOM 0 H GLY A 29 0.441 -1.104 -2.697 1.00 0.00 H new ATOM 0 HA2 GLY A 29 1.489 -3.407 -4.133 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.199 -1.802 -4.774 1.00 0.00 H new