USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 200 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 9 THR OG1 : rot 180:sc= 0.0146 USER MOD Set 1.2: A 12 ASN : amide:sc= -0.0583 K(o=-0.044,f=-1.1!) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 HIS : no HE2:sc= -1.37 K(o=-0.095,f=-8.3!) USER MOD Single : A 27 SER OG : rot -43:sc= 0.769 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot -45:sc= 0.624 USER MOD Single : A 33 ASN : amide:sc= 0.591 K(o=0.59,f=0) USER MOD Single : A 34 SER OG : rot 71:sc= 0.193 USER MOD ----------------------------------------------------------------- ATOM 85 N CYS A 7 -10.720 2.140 -0.654 1.00 0.00 N ATOM 86 CA CYS A 7 -9.356 1.856 -0.257 1.00 0.00 C ATOM 87 C CYS A 7 -8.761 0.816 -1.196 1.00 0.00 C ATOM 88 O CYS A 7 -9.477 -0.039 -1.720 1.00 0.00 O ATOM 89 CB CYS A 7 -9.308 1.362 1.192 1.00 0.00 C ATOM 90 SG CYS A 7 -10.252 -0.167 1.504 1.00 0.00 S ATOM 0 HA CYS A 7 -8.768 2.772 -0.319 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.268 1.194 1.471 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -9.690 2.148 1.843 1.00 0.00 H new ATOM 95 N VAL A 8 -7.468 0.924 -1.444 1.00 0.00 N ATOM 96 CA VAL A 8 -6.770 -0.028 -2.291 1.00 0.00 C ATOM 97 C VAL A 8 -6.285 -1.221 -1.467 1.00 0.00 C ATOM 98 O VAL A 8 -5.784 -1.067 -0.349 1.00 0.00 O ATOM 99 CB VAL A 8 -5.600 0.642 -3.046 1.00 0.00 C ATOM 100 CG1 VAL A 8 -4.573 1.210 -2.087 1.00 0.00 C ATOM 101 CG2 VAL A 8 -4.950 -0.330 -4.015 1.00 0.00 C ATOM 0 H VAL A 8 -6.877 1.666 -1.069 1.00 0.00 H new ATOM 0 HA VAL A 8 -7.473 -0.393 -3.040 1.00 0.00 H new ATOM 0 HB VAL A 8 -6.014 1.471 -3.620 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.765 1.673 -2.652 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -5.045 1.958 -1.449 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.170 0.408 -1.469 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -4.130 0.167 -4.533 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -4.565 -1.189 -3.465 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -5.688 -0.667 -4.743 1.00 0.00 H new ATOM 111 N THR A 9 -6.459 -2.407 -2.018 1.00 0.00 N ATOM 112 CA THR A 9 -6.164 -3.639 -1.311 1.00 0.00 C ATOM 113 C THR A 9 -4.699 -4.063 -1.440 1.00 0.00 C ATOM 114 O THR A 9 -3.928 -3.478 -2.208 1.00 0.00 O ATOM 115 CB THR A 9 -7.076 -4.763 -1.817 1.00 0.00 C ATOM 116 OG1 THR A 9 -7.048 -4.799 -3.251 1.00 0.00 O ATOM 117 CG2 THR A 9 -8.500 -4.545 -1.333 1.00 0.00 C ATOM 0 H THR A 9 -6.808 -2.544 -2.967 1.00 0.00 H new ATOM 0 HA THR A 9 -6.350 -3.450 -0.254 1.00 0.00 H new ATOM 0 HB THR A 9 -6.716 -5.714 -1.425 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.630 -5.519 -3.572 1.00 0.00 H new ATOM 0 HG21 THR A 9 -9.136 -5.350 -1.700 1.00 0.00 H new ATOM 0 HG22 THR A 9 -8.517 -4.537 -0.243 1.00 0.00 H new ATOM 0 HG23 THR A 9 -8.870 -3.591 -1.708 1.00 0.00 H new ATOM 125 N ARG A 10 -4.338 -5.084 -0.669 1.00 0.00 N ATOM 126 CA ARG A 10 -2.981 -5.610 -0.619 1.00 0.00 C ATOM 127 C ARG A 10 -2.496 -6.062 -1.994 1.00 0.00 C ATOM 128 O ARG A 10 -3.246 -6.665 -2.759 1.00 0.00 O ATOM 129 CB ARG A 10 -2.940 -6.781 0.366 1.00 0.00 C ATOM 130 CG ARG A 10 -1.629 -7.545 0.370 1.00 0.00 C ATOM 131 CD ARG A 10 -1.689 -8.735 1.315 1.00 0.00 C ATOM 132 NE ARG A 10 -2.746 -9.676 0.940 1.00 0.00 N ATOM 133 CZ ARG A 10 -3.011 -10.799 1.605 1.00 0.00 C ATOM 134 NH1 ARG A 10 -2.287 -11.130 2.669 1.00 0.00 N ATOM 135 NH2 ARG A 10 -4.001 -11.589 1.208 1.00 0.00 N ATOM 0 H ARG A 10 -4.988 -5.574 -0.055 1.00 0.00 H new ATOM 0 HA ARG A 10 -2.313 -4.815 -0.288 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.130 -6.403 1.370 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.749 -7.471 0.126 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.403 -7.890 -0.639 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.819 -6.880 0.669 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.728 -9.249 1.313 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.860 -8.383 2.332 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.313 -9.459 0.121 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.527 -10.524 2.977 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -2.491 -11.990 3.177 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.560 -11.336 0.393 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -4.203 -12.449 1.718 1.00 0.00 H new ATOM 149 N GLY A 11 -1.249 -5.739 -2.309 1.00 0.00 N ATOM 150 CA GLY A 11 -0.644 -6.198 -3.545 1.00 0.00 C ATOM 151 C GLY A 11 -0.774 -5.190 -4.662 1.00 0.00 C ATOM 152 O GLY A 11 -0.030 -5.236 -5.643 1.00 0.00 O ATOM 0 H GLY A 11 -0.641 -5.163 -1.726 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.411 -6.410 -3.372 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.112 -7.134 -3.849 1.00 0.00 H new ATOM 156 N ASN A 12 -1.712 -4.270 -4.514 1.00 0.00 N ATOM 157 CA ASN A 12 -1.944 -3.250 -5.517 1.00 0.00 C ATOM 158 C ASN A 12 -1.076 -2.026 -5.260 1.00 0.00 C ATOM 159 O ASN A 12 -0.557 -1.831 -4.156 1.00 0.00 O ATOM 160 CB ASN A 12 -3.422 -2.875 -5.544 1.00 0.00 C ATOM 161 CG ASN A 12 -4.256 -3.875 -6.324 1.00 0.00 C ATOM 162 OD1 ASN A 12 -3.799 -4.440 -7.317 1.00 0.00 O ATOM 163 ND2 ASN A 12 -5.474 -4.120 -5.870 1.00 0.00 N ATOM 0 H ASN A 12 -2.328 -4.210 -3.703 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.668 -3.650 -6.492 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.797 -2.811 -4.523 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -3.536 -1.886 -5.988 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -6.069 -4.797 -6.347 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -5.818 -3.631 -5.043 1.00 0.00 H new ATOM 170 N PHE A 13 -0.916 -1.219 -6.299 1.00 0.00 N ATOM 171 CA PHE A 13 -0.029 -0.065 -6.271 1.00 0.00 C ATOM 172 C PHE A 13 -0.607 1.067 -5.426 1.00 0.00 C ATOM 173 O PHE A 13 -1.819 1.286 -5.402 1.00 0.00 O ATOM 174 CB PHE A 13 0.211 0.423 -7.703 1.00 0.00 C ATOM 175 CG PHE A 13 1.285 1.466 -7.836 1.00 0.00 C ATOM 176 CD1 PHE A 13 2.608 1.095 -8.008 1.00 0.00 C ATOM 177 CD2 PHE A 13 0.971 2.817 -7.797 1.00 0.00 C ATOM 178 CE1 PHE A 13 3.598 2.049 -8.139 1.00 0.00 C ATOM 179 CE2 PHE A 13 1.958 3.775 -7.926 1.00 0.00 C ATOM 180 CZ PHE A 13 3.273 3.391 -8.096 1.00 0.00 C ATOM 0 H PHE A 13 -1.399 -1.347 -7.188 1.00 0.00 H new ATOM 0 HA PHE A 13 0.914 -0.369 -5.817 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.474 -0.432 -8.325 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.721 0.828 -8.096 1.00 0.00 H new ATOM 0 HD1 PHE A 13 2.869 0.047 -8.040 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.056 3.123 -7.664 1.00 0.00 H new ATOM 0 HE1 PHE A 13 4.626 1.746 -8.275 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.701 4.823 -7.894 1.00 0.00 H new ATOM 0 HZ PHE A 13 4.046 4.138 -8.195 1.00 0.00 H new ATOM 190 N CYS A 14 0.274 1.778 -4.739 1.00 0.00 N ATOM 191 CA CYS A 14 -0.107 2.953 -3.976 1.00 0.00 C ATOM 192 C CYS A 14 0.801 4.126 -4.335 1.00 0.00 C ATOM 193 O CYS A 14 2.028 3.999 -4.320 1.00 0.00 O ATOM 194 CB CYS A 14 -0.039 2.682 -2.468 1.00 0.00 C ATOM 195 SG CYS A 14 -0.371 4.158 -1.443 1.00 0.00 S ATOM 0 H CYS A 14 1.269 1.557 -4.696 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.137 3.201 -4.230 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.760 1.904 -2.214 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.949 2.294 -2.221 1.00 0.00 H new ATOM 200 N ALA A 15 0.192 5.256 -4.686 1.00 0.00 N ATOM 201 CA ALA A 15 0.939 6.478 -4.959 1.00 0.00 C ATOM 202 C ALA A 15 1.578 6.983 -3.671 1.00 0.00 C ATOM 203 O ALA A 15 1.109 6.631 -2.588 1.00 0.00 O ATOM 204 CB ALA A 15 0.022 7.535 -5.560 1.00 0.00 C ATOM 0 H ALA A 15 -0.819 5.349 -4.788 1.00 0.00 H new ATOM 0 HA ALA A 15 1.727 6.266 -5.682 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.593 8.442 -5.759 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.402 7.162 -6.492 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.783 7.759 -4.860 1.00 0.00 H new ATOM 210 N THR A 16 2.618 7.815 -3.791 1.00 0.00 N ATOM 211 CA THR A 16 3.421 8.238 -2.637 1.00 0.00 C ATOM 212 C THR A 16 2.567 8.526 -1.400 1.00 0.00 C ATOM 213 O THR A 16 1.701 9.403 -1.394 1.00 0.00 O ATOM 214 CB THR A 16 4.305 9.463 -2.952 1.00 0.00 C ATOM 215 OG1 THR A 16 4.940 9.931 -1.754 1.00 0.00 O ATOM 216 CG2 THR A 16 3.505 10.594 -3.585 1.00 0.00 C ATOM 0 H THR A 16 2.925 8.211 -4.680 1.00 0.00 H new ATOM 0 HA THR A 16 4.070 7.391 -2.415 1.00 0.00 H new ATOM 0 HB THR A 16 5.060 9.146 -3.671 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.500 10.707 -1.963 1.00 0.00 H new ATOM 0 HG21 THR A 16 4.166 11.436 -3.790 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.059 10.247 -4.517 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.717 10.909 -2.901 1.00 0.00 H new ATOM 224 N PRO A 17 2.810 7.756 -0.336 1.00 0.00 N ATOM 225 CA PRO A 17 2.006 7.801 0.886 1.00 0.00 C ATOM 226 C PRO A 17 2.165 9.109 1.644 1.00 0.00 C ATOM 227 O PRO A 17 1.272 9.514 2.385 1.00 0.00 O ATOM 228 CB PRO A 17 2.543 6.629 1.716 1.00 0.00 C ATOM 229 CG PRO A 17 3.928 6.403 1.214 1.00 0.00 C ATOM 230 CD PRO A 17 3.913 6.784 -0.246 1.00 0.00 C ATOM 0 HA PRO A 17 0.940 7.732 0.668 1.00 0.00 H new ATOM 0 HB2 PRO A 17 2.543 6.866 2.780 1.00 0.00 H new ATOM 0 HB3 PRO A 17 1.927 5.739 1.587 1.00 0.00 H new ATOM 0 HG2 PRO A 17 4.646 7.008 1.767 1.00 0.00 H new ATOM 0 HG3 PRO A 17 4.223 5.362 1.342 1.00 0.00 H new ATOM 0 HD2 PRO A 17 4.861 7.223 -0.556 1.00 0.00 H new ATOM 0 HD3 PRO A 17 3.738 5.918 -0.885 1.00 0.00 H new ATOM 238 N GLU A 18 3.282 9.784 1.412 1.00 0.00 N ATOM 239 CA GLU A 18 3.649 10.976 2.168 1.00 0.00 C ATOM 240 C GLU A 18 2.585 12.072 2.059 1.00 0.00 C ATOM 241 O GLU A 18 2.393 12.854 2.989 1.00 0.00 O ATOM 242 CB GLU A 18 5.006 11.502 1.677 1.00 0.00 C ATOM 243 CG GLU A 18 5.561 12.654 2.501 1.00 0.00 C ATOM 244 CD GLU A 18 6.876 13.179 1.962 1.00 0.00 C ATOM 245 OE1 GLU A 18 7.906 12.488 2.116 1.00 0.00 O ATOM 246 OE2 GLU A 18 6.886 14.284 1.379 1.00 0.00 O ATOM 0 H GLU A 18 3.959 9.522 0.696 1.00 0.00 H new ATOM 0 HA GLU A 18 3.722 10.698 3.219 1.00 0.00 H new ATOM 0 HB2 GLU A 18 5.726 10.683 1.686 1.00 0.00 H new ATOM 0 HB3 GLU A 18 4.905 11.826 0.641 1.00 0.00 H new ATOM 0 HG2 GLU A 18 4.832 13.464 2.522 1.00 0.00 H new ATOM 0 HG3 GLU A 18 5.701 12.324 3.531 1.00 0.00 H new ATOM 253 N VAL A 19 1.875 12.112 0.940 1.00 0.00 N ATOM 254 CA VAL A 19 0.952 13.211 0.679 1.00 0.00 C ATOM 255 C VAL A 19 -0.488 12.909 1.115 1.00 0.00 C ATOM 256 O VAL A 19 -1.286 13.828 1.275 1.00 0.00 O ATOM 257 CB VAL A 19 0.959 13.607 -0.815 1.00 0.00 C ATOM 258 CG1 VAL A 19 2.346 14.082 -1.240 1.00 0.00 C ATOM 259 CG2 VAL A 19 0.501 12.446 -1.687 1.00 0.00 C ATOM 0 H VAL A 19 1.918 11.406 0.205 1.00 0.00 H new ATOM 0 HA VAL A 19 1.313 14.043 1.283 1.00 0.00 H new ATOM 0 HB VAL A 19 0.257 14.430 -0.949 1.00 0.00 H new ATOM 0 HG11 VAL A 19 2.329 14.356 -2.295 1.00 0.00 H new ATOM 0 HG12 VAL A 19 2.632 14.949 -0.644 1.00 0.00 H new ATOM 0 HG13 VAL A 19 3.068 13.281 -1.085 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.515 12.750 -2.734 1.00 0.00 H new ATOM 0 HG22 VAL A 19 1.172 11.599 -1.546 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -0.512 12.157 -1.406 1.00 0.00 H new ATOM 269 N HIS A 20 -0.837 11.639 1.309 1.00 0.00 N ATOM 270 CA HIS A 20 -2.225 11.304 1.652 1.00 0.00 C ATOM 271 C HIS A 20 -2.326 10.452 2.920 1.00 0.00 C ATOM 272 O HIS A 20 -3.302 10.547 3.661 1.00 0.00 O ATOM 273 CB HIS A 20 -2.928 10.602 0.471 1.00 0.00 C ATOM 274 CG HIS A 20 -2.179 9.429 -0.099 1.00 0.00 C ATOM 275 ND1 HIS A 20 -2.311 8.144 0.377 1.00 0.00 N ATOM 276 CD2 HIS A 20 -1.284 9.357 -1.115 1.00 0.00 C ATOM 277 CE1 HIS A 20 -1.526 7.335 -0.312 1.00 0.00 C ATOM 278 NE2 HIS A 20 -0.894 8.045 -1.222 1.00 0.00 N ATOM 0 H HIS A 20 -0.203 10.843 1.238 1.00 0.00 H new ATOM 0 HA HIS A 20 -2.734 12.246 1.857 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.910 10.263 0.800 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -3.092 11.331 -0.322 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -2.921 7.860 1.144 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -0.942 10.179 -1.726 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -1.421 6.272 -0.155 1.00 0.00 H new ATOM 287 N GLY A 21 -1.295 9.650 3.160 1.00 0.00 N ATOM 288 CA GLY A 21 -1.220 8.744 4.312 1.00 0.00 C ATOM 289 C GLY A 21 -2.299 7.662 4.361 1.00 0.00 C ATOM 290 O GLY A 21 -2.019 6.529 4.751 1.00 0.00 O ATOM 0 H GLY A 21 -0.475 9.606 2.555 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -0.243 8.260 4.311 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.281 9.337 5.225 1.00 0.00 H new ATOM 294 N ASP A 22 -3.512 7.989 3.949 1.00 0.00 N ATOM 295 CA ASP A 22 -4.579 7.005 3.823 1.00 0.00 C ATOM 296 C ASP A 22 -4.754 6.617 2.367 1.00 0.00 C ATOM 297 O ASP A 22 -4.668 7.481 1.498 1.00 0.00 O ATOM 298 CB ASP A 22 -5.894 7.543 4.390 1.00 0.00 C ATOM 299 CG ASP A 22 -7.020 6.532 4.282 1.00 0.00 C ATOM 300 OD1 ASP A 22 -6.914 5.447 4.892 1.00 0.00 O ATOM 301 OD2 ASP A 22 -8.023 6.822 3.596 1.00 0.00 O ATOM 0 H ASP A 22 -3.786 8.938 3.693 1.00 0.00 H new ATOM 0 HA ASP A 22 -4.301 6.122 4.399 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -5.752 7.816 5.436 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -6.172 8.453 3.858 1.00 0.00 H new ATOM 306 N TRP A 23 -4.984 5.338 2.109 1.00 0.00 N ATOM 307 CA TRP A 23 -5.220 4.840 0.753 1.00 0.00 C ATOM 308 C TRP A 23 -5.457 3.339 0.774 1.00 0.00 C ATOM 309 O TRP A 23 -6.410 2.844 0.176 1.00 0.00 O ATOM 310 CB TRP A 23 -4.037 5.155 -0.166 1.00 0.00 C ATOM 311 CG TRP A 23 -4.416 5.951 -1.381 1.00 0.00 C ATOM 312 CD1 TRP A 23 -5.098 7.131 -1.406 1.00 0.00 C ATOM 313 CD2 TRP A 23 -4.120 5.630 -2.743 1.00 0.00 C ATOM 314 NE1 TRP A 23 -5.241 7.566 -2.699 1.00 0.00 N ATOM 315 CE2 TRP A 23 -4.651 6.659 -3.541 1.00 0.00 C ATOM 316 CE3 TRP A 23 -3.456 4.572 -3.364 1.00 0.00 C ATOM 317 CZ2 TRP A 23 -4.537 6.659 -4.929 1.00 0.00 C ATOM 318 CZ3 TRP A 23 -3.344 4.570 -4.741 1.00 0.00 C ATOM 319 CH2 TRP A 23 -3.881 5.607 -5.511 1.00 0.00 C ATOM 0 H TRP A 23 -5.013 4.615 2.828 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.106 5.343 0.366 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -3.285 5.706 0.399 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -3.575 4.220 -0.484 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -5.471 7.648 -0.535 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -5.710 8.425 -2.987 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -3.036 3.768 -2.778 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -4.951 7.459 -5.525 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -2.833 3.754 -5.231 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -3.776 5.578 -6.586 1.00 0.00 H new ATOM 330 N CYS A 24 -4.583 2.620 1.461 1.00 0.00 N ATOM 331 CA CYS A 24 -4.679 1.173 1.535 1.00 0.00 C ATOM 332 C CYS A 24 -5.749 0.754 2.540 1.00 0.00 C ATOM 333 O CYS A 24 -6.031 1.473 3.501 1.00 0.00 O ATOM 334 CB CYS A 24 -3.335 0.577 1.941 1.00 0.00 C ATOM 335 SG CYS A 24 -1.901 1.165 0.980 1.00 0.00 S ATOM 0 H CYS A 24 -3.798 3.018 1.976 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.957 0.799 0.550 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.161 0.798 2.994 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.394 -0.507 1.848 1.00 0.00 H new ATOM 340 N CYS A 25 -6.353 -0.400 2.295 1.00 0.00 N ATOM 341 CA CYS A 25 -7.370 -0.948 3.189 1.00 0.00 C ATOM 342 C CYS A 25 -6.759 -1.457 4.493 1.00 0.00 C ATOM 343 O CYS A 25 -5.674 -2.035 4.499 1.00 0.00 O ATOM 344 CB CYS A 25 -8.115 -2.099 2.512 1.00 0.00 C ATOM 345 SG CYS A 25 -8.972 -1.649 0.967 1.00 0.00 S ATOM 0 H CYS A 25 -6.156 -0.980 1.480 1.00 0.00 H new ATOM 0 HA CYS A 25 -8.063 -0.139 3.418 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -7.404 -2.897 2.298 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -8.846 -2.502 3.213 1.00 0.00 H new ATOM 350 N GLY A 26 -7.468 -1.229 5.590 1.00 0.00 N ATOM 351 CA GLY A 26 -7.073 -1.768 6.876 1.00 0.00 C ATOM 352 C GLY A 26 -5.745 -1.230 7.373 1.00 0.00 C ATOM 353 O GLY A 26 -5.472 -0.032 7.275 1.00 0.00 O ATOM 0 H GLY A 26 -8.322 -0.672 5.611 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.846 -1.540 7.610 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -7.012 -2.854 6.803 1.00 0.00 H new ATOM 357 N SER A 27 -4.914 -2.122 7.894 1.00 0.00 N ATOM 358 CA SER A 27 -3.624 -1.742 8.453 1.00 0.00 C ATOM 359 C SER A 27 -2.528 -1.851 7.395 1.00 0.00 C ATOM 360 O SER A 27 -1.337 -1.915 7.717 1.00 0.00 O ATOM 361 CB SER A 27 -3.290 -2.620 9.667 1.00 0.00 C ATOM 362 OG SER A 27 -2.094 -2.196 10.303 1.00 0.00 O ATOM 0 H SER A 27 -5.112 -3.121 7.941 1.00 0.00 H new ATOM 0 HA SER A 27 -3.681 -0.704 8.781 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.114 -2.586 10.380 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.186 -3.658 9.349 1.00 0.00 H new ATOM 0 HG SER A 27 -1.419 -1.988 9.624 1.00 0.00 H new ATOM 368 N LEU A 28 -2.933 -1.871 6.134 1.00 0.00 N ATOM 369 CA LEU A 28 -1.989 -1.910 5.032 1.00 0.00 C ATOM 370 C LEU A 28 -1.231 -0.596 4.938 1.00 0.00 C ATOM 371 O LEU A 28 -1.755 0.464 5.284 1.00 0.00 O ATOM 372 CB LEU A 28 -2.706 -2.168 3.708 1.00 0.00 C ATOM 373 CG LEU A 28 -2.893 -3.629 3.287 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.349 -4.508 4.436 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.896 -3.701 2.153 1.00 0.00 C ATOM 0 H LEU A 28 -3.913 -1.861 5.850 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.290 -2.724 5.223 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.690 -1.703 3.760 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.154 -1.657 2.919 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.924 -4.006 2.959 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.467 -5.533 4.085 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.606 -4.480 5.233 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.303 -4.143 4.817 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.031 -4.740 1.852 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.851 -3.293 2.485 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.529 -3.122 1.305 1.00 0.00 H new ATOM 387 N LYS A 29 -0.006 -0.675 4.464 1.00 0.00 N ATOM 388 CA LYS A 29 0.836 0.501 4.300 1.00 0.00 C ATOM 389 C LYS A 29 1.438 0.513 2.905 1.00 0.00 C ATOM 390 O LYS A 29 1.722 -0.547 2.343 1.00 0.00 O ATOM 391 CB LYS A 29 1.943 0.504 5.359 1.00 0.00 C ATOM 392 CG LYS A 29 1.421 0.664 6.777 1.00 0.00 C ATOM 393 CD LYS A 29 2.526 0.488 7.803 1.00 0.00 C ATOM 394 CE LYS A 29 1.999 0.667 9.215 1.00 0.00 C ATOM 395 NZ LYS A 29 3.056 0.450 10.239 1.00 0.00 N ATOM 0 H LYS A 29 0.437 -1.549 4.181 1.00 0.00 H new ATOM 0 HA LYS A 29 0.229 1.397 4.428 1.00 0.00 H new ATOM 0 HB2 LYS A 29 2.505 -0.428 5.289 1.00 0.00 H new ATOM 0 HB3 LYS A 29 2.640 1.313 5.143 1.00 0.00 H new ATOM 0 HG2 LYS A 29 0.972 1.651 6.891 1.00 0.00 H new ATOM 0 HG3 LYS A 29 0.634 -0.067 6.960 1.00 0.00 H new ATOM 0 HD2 LYS A 29 2.967 -0.504 7.700 1.00 0.00 H new ATOM 0 HD3 LYS A 29 3.320 1.211 7.614 1.00 0.00 H new ATOM 0 HE2 LYS A 29 1.590 1.671 9.324 1.00 0.00 H new ATOM 0 HE3 LYS A 29 1.180 -0.031 9.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 2.652 0.582 11.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 3.429 -0.517 10.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 3.827 1.133 10.092 1.00 0.00 H new ATOM 409 N CYS A 30 1.606 1.701 2.333 1.00 0.00 N ATOM 410 CA CYS A 30 2.205 1.822 1.014 1.00 0.00 C ATOM 411 C CYS A 30 3.715 1.652 1.110 1.00 0.00 C ATOM 412 O CYS A 30 4.455 2.617 1.301 1.00 0.00 O ATOM 413 CB CYS A 30 1.870 3.178 0.390 1.00 0.00 C ATOM 414 SG CYS A 30 0.099 3.608 0.456 1.00 0.00 S ATOM 0 H CYS A 30 1.337 2.587 2.761 1.00 0.00 H new ATOM 0 HA CYS A 30 1.796 1.038 0.376 1.00 0.00 H new ATOM 0 HB2 CYS A 30 2.441 3.953 0.902 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.195 3.178 -0.651 1.00 0.00 H new ATOM 419 N VAL A 31 4.157 0.416 0.974 1.00 0.00 N ATOM 420 CA VAL A 31 5.568 0.088 1.048 1.00 0.00 C ATOM 421 C VAL A 31 6.053 -0.325 -0.326 1.00 0.00 C ATOM 422 O VAL A 31 5.471 -1.217 -0.945 1.00 0.00 O ATOM 423 CB VAL A 31 5.837 -1.051 2.054 1.00 0.00 C ATOM 424 CG1 VAL A 31 7.328 -1.347 2.151 1.00 0.00 C ATOM 425 CG2 VAL A 31 5.268 -0.701 3.421 1.00 0.00 C ATOM 0 H VAL A 31 3.550 -0.387 0.810 1.00 0.00 H new ATOM 0 HA VAL A 31 6.106 0.971 1.393 1.00 0.00 H new ATOM 0 HB VAL A 31 5.337 -1.950 1.694 1.00 0.00 H new ATOM 0 HG11 VAL A 31 7.493 -2.153 2.866 1.00 0.00 H new ATOM 0 HG12 VAL A 31 7.704 -1.647 1.173 1.00 0.00 H new ATOM 0 HG13 VAL A 31 7.856 -0.453 2.484 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.467 -1.516 4.117 1.00 0.00 H new ATOM 0 HG22 VAL A 31 5.737 0.212 3.787 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.192 -0.549 3.339 1.00 0.00 H new ATOM 435 N SER A 32 7.091 0.344 -0.813 1.00 0.00 N ATOM 436 CA SER A 32 7.578 0.121 -2.166 1.00 0.00 C ATOM 437 C SER A 32 6.460 0.438 -3.155 1.00 0.00 C ATOM 438 O SER A 32 6.310 -0.211 -4.195 1.00 0.00 O ATOM 439 CB SER A 32 8.061 -1.325 -2.311 1.00 0.00 C ATOM 440 OG SER A 32 8.600 -1.581 -3.597 1.00 0.00 O ATOM 0 H SER A 32 7.612 1.047 -0.289 1.00 0.00 H new ATOM 0 HA SER A 32 8.423 0.777 -2.376 1.00 0.00 H new ATOM 0 HB2 SER A 32 8.817 -1.532 -1.554 1.00 0.00 H new ATOM 0 HB3 SER A 32 7.230 -2.005 -2.125 1.00 0.00 H new ATOM 0 HG SER A 32 8.008 -1.204 -4.281 1.00 0.00 H new ATOM 446 N ASN A 33 5.666 1.442 -2.787 1.00 0.00 N ATOM 447 CA ASN A 33 4.520 1.883 -3.574 1.00 0.00 C ATOM 448 C ASN A 33 3.516 0.755 -3.773 1.00 0.00 C ATOM 449 O ASN A 33 2.810 0.704 -4.777 1.00 0.00 O ATOM 450 CB ASN A 33 4.971 2.453 -4.919 1.00 0.00 C ATOM 451 CG ASN A 33 5.632 3.809 -4.772 1.00 0.00 C ATOM 452 OD1 ASN A 33 6.856 3.913 -4.695 1.00 0.00 O ATOM 453 ND2 ASN A 33 4.825 4.856 -4.694 1.00 0.00 N ATOM 0 H ASN A 33 5.802 1.975 -1.928 1.00 0.00 H new ATOM 0 HA ASN A 33 4.021 2.676 -3.017 1.00 0.00 H new ATOM 0 HB2 ASN A 33 5.668 1.760 -5.390 1.00 0.00 H new ATOM 0 HB3 ASN A 33 4.110 2.540 -5.582 1.00 0.00 H new ATOM 0 HD21 ASN A 33 5.213 5.791 -4.566 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.815 4.728 -4.762 1.00 0.00 H new ATOM 460 N SER A 34 3.460 -0.152 -2.809 1.00 0.00 N ATOM 461 CA SER A 34 2.513 -1.253 -2.843 1.00 0.00 C ATOM 462 C SER A 34 1.904 -1.458 -1.459 1.00 0.00 C ATOM 463 O SER A 34 2.602 -1.366 -0.451 1.00 0.00 O ATOM 464 CB SER A 34 3.220 -2.526 -3.308 1.00 0.00 C ATOM 465 OG SER A 34 4.014 -2.270 -4.460 1.00 0.00 O ATOM 0 H SER A 34 4.065 -0.145 -1.988 1.00 0.00 H new ATOM 0 HA SER A 34 1.712 -1.019 -3.544 1.00 0.00 H new ATOM 0 HB2 SER A 34 3.849 -2.912 -2.506 1.00 0.00 H new ATOM 0 HB3 SER A 34 2.482 -3.296 -3.533 1.00 0.00 H new ATOM 0 HG SER A 34 4.792 -1.730 -4.208 1.00 0.00 H new ATOM 471 N CYS A 35 0.607 -1.711 -1.408 1.00 0.00 N ATOM 472 CA CYS A 35 -0.074 -1.897 -0.134 1.00 0.00 C ATOM 473 C CYS A 35 0.127 -3.309 0.391 1.00 0.00 C ATOM 474 O CYS A 35 -0.018 -4.284 -0.349 1.00 0.00 O ATOM 475 CB CYS A 35 -1.564 -1.606 -0.277 1.00 0.00 C ATOM 476 SG CYS A 35 -1.939 0.109 -0.757 1.00 0.00 S ATOM 0 H CYS A 35 0.006 -1.792 -2.228 1.00 0.00 H new ATOM 0 HA CYS A 35 0.359 -1.197 0.581 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.986 -2.282 -1.021 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.059 -1.824 0.669 1.00 0.00 H new ATOM 481 N ARG A 36 0.466 -3.408 1.664 1.00 0.00 N ATOM 482 CA ARG A 36 0.660 -4.690 2.315 1.00 0.00 C ATOM 483 C ARG A 36 0.443 -4.535 3.811 1.00 0.00 C ATOM 484 O ARG A 36 0.555 -3.391 4.299 1.00 0.00 O ATOM 485 CB ARG A 36 2.063 -5.238 2.040 1.00 0.00 C ATOM 486 CG ARG A 36 3.175 -4.459 2.726 1.00 0.00 C ATOM 487 CD ARG A 36 4.542 -5.070 2.447 1.00 0.00 C ATOM 488 NE ARG A 36 4.581 -6.505 2.751 1.00 0.00 N ATOM 489 CZ ARG A 36 5.445 -7.070 3.595 1.00 0.00 C ATOM 490 NH1 ARG A 36 6.311 -6.327 4.271 1.00 0.00 N ATOM 491 NH2 ARG A 36 5.437 -8.386 3.770 1.00 0.00 N ATOM 492 OXT ARG A 36 0.176 -5.548 4.490 1.00 0.00 O ATOM 0 H ARG A 36 0.614 -2.604 2.274 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.063 -5.399 1.912 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.107 -6.277 2.366 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.240 -5.233 0.964 1.00 0.00 H new ATOM 0 HG2 ARG A 36 3.161 -3.425 2.382 1.00 0.00 H new ATOM 0 HG3 ARG A 36 2.997 -4.440 3.801 1.00 0.00 H new ATOM 0 HD2 ARG A 36 4.800 -4.915 1.399 1.00 0.00 H new ATOM 0 HD3 ARG A 36 5.297 -4.554 3.041 1.00 0.00 H new ATOM 0 HE ARG A 36 3.903 -7.109 2.287 1.00 0.00 H new ATOM 0 HH11 ARG A 36 6.320 -5.315 4.147 1.00 0.00 H new ATOM 0 HH12 ARG A 36 6.968 -6.768 4.914 1.00 0.00 H new ATOM 0 HH21 ARG A 36 4.770 -8.964 3.259 1.00 0.00 H new ATOM 0 HH22 ARG A 36 6.098 -8.819 4.415 1.00 0.00 H new