USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 197 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 13 CYS SG : rot -135:sc= -1.43 USER MOD Set 1.2: A 16 CYS SG : rot -64:sc= -5.49! USER MOD Set 1.3: A 27 CYS SG : rot 127:sc= -2.14! USER MOD Set 1.4: A 30 CYS SG : rot -17:sc= -3.08! USER MOD Single : A 12 GLN : amide:sc= -0.767 K(o=-0.77,f=-3.2!) USER MOD Single : A 17 THR OG1 : rot 10:sc= 0.762 USER MOD Single : A 20 ASN : amide:sc= -3.7 X(o=-3.7,f=-3.9) USER MOD Single : A 21 LYS NZ :NH3+ 162:sc= -0.0193 (180deg=-0.23) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 MET CE :methyl 150:sc= 0 (180deg=-0.773) USER MOD Single : A 31 CYS SG : rot 4:sc= 0.191 USER MOD ----------------------------------------------------------------- ATOM 80 N VAL A 9 -9.285 0.212 2.689 1.00 0.00 N ATOM 81 CA VAL A 9 -8.410 1.018 1.845 1.00 0.00 C ATOM 82 C VAL A 9 -7.287 0.173 1.254 1.00 0.00 C ATOM 83 O VAL A 9 -7.197 -1.027 1.511 1.00 0.00 O ATOM 84 CB VAL A 9 -7.797 2.191 2.631 1.00 0.00 C ATOM 85 CG1 VAL A 9 -8.684 3.423 2.531 1.00 0.00 C ATOM 86 CG2 VAL A 9 -7.574 1.800 4.084 1.00 0.00 C ATOM 0 HA VAL A 9 -9.026 1.415 1.038 1.00 0.00 H new ATOM 0 HB VAL A 9 -6.829 2.434 2.192 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -8.234 4.242 3.093 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.786 3.714 1.485 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -9.668 3.198 2.943 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -7.140 2.641 4.625 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.527 1.529 4.538 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -6.895 0.949 4.132 1.00 0.00 H new ATOM 96 N GLY A 10 -6.429 0.809 0.462 1.00 0.00 N ATOM 97 CA GLY A 10 -5.322 0.101 -0.153 1.00 0.00 C ATOM 98 C GLY A 10 -5.717 -0.583 -1.447 1.00 0.00 C ATOM 99 O GLY A 10 -6.898 -0.837 -1.686 1.00 0.00 O ATOM 0 H GLY A 10 -6.481 1.802 0.235 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.511 0.802 -0.349 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.938 -0.643 0.545 1.00 0.00 H new ATOM 103 N TRP A 11 -4.729 -0.878 -2.284 1.00 0.00 N ATOM 104 CA TRP A 11 -4.981 -1.535 -3.562 1.00 0.00 C ATOM 105 C TRP A 11 -4.725 -3.034 -3.463 1.00 0.00 C ATOM 106 O TRP A 11 -3.598 -3.466 -3.224 1.00 0.00 O ATOM 107 CB TRP A 11 -4.100 -0.925 -4.654 1.00 0.00 C ATOM 108 CG TRP A 11 -2.647 -0.876 -4.286 1.00 0.00 C ATOM 109 CD1 TRP A 11 -1.991 0.156 -3.678 1.00 0.00 C ATOM 110 CD2 TRP A 11 -1.673 -1.901 -4.505 1.00 0.00 C ATOM 111 NE1 TRP A 11 -0.666 -0.167 -3.506 1.00 0.00 N ATOM 112 CE2 TRP A 11 -0.446 -1.424 -4.004 1.00 0.00 C ATOM 113 CE3 TRP A 11 -1.717 -3.177 -5.074 1.00 0.00 C ATOM 114 CZ2 TRP A 11 0.724 -2.177 -4.057 1.00 0.00 C ATOM 115 CZ3 TRP A 11 -0.555 -3.924 -5.126 1.00 0.00 C ATOM 116 CH2 TRP A 11 0.651 -3.423 -4.619 1.00 0.00 C ATOM 0 H TRP A 11 -3.747 -0.673 -2.101 1.00 0.00 H new ATOM 0 HA TRP A 11 -6.028 -1.381 -3.822 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -4.216 -1.504 -5.570 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -4.447 0.086 -4.869 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -2.446 1.088 -3.377 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.039 0.432 -3.077 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -2.642 -3.572 -5.466 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 1.655 -1.792 -3.669 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -0.577 -4.911 -5.565 1.00 0.00 H new ATOM 0 HH2 TRP A 11 1.541 -4.032 -4.673 1.00 0.00 H new ATOM 127 N GLN A 12 -5.779 -3.823 -3.648 1.00 0.00 N ATOM 128 CA GLN A 12 -5.666 -5.276 -3.579 1.00 0.00 C ATOM 129 C GLN A 12 -4.748 -5.803 -4.677 1.00 0.00 C ATOM 130 O GLN A 12 -5.038 -5.661 -5.865 1.00 0.00 O ATOM 131 CB GLN A 12 -7.048 -5.921 -3.699 1.00 0.00 C ATOM 132 CG GLN A 12 -7.212 -7.169 -2.846 1.00 0.00 C ATOM 133 CD GLN A 12 -8.664 -7.478 -2.538 1.00 0.00 C ATOM 134 OE1 GLN A 12 -9.095 -7.411 -1.386 1.00 0.00 O ATOM 135 NE2 GLN A 12 -9.428 -7.819 -3.569 1.00 0.00 N ATOM 0 H GLN A 12 -6.719 -3.481 -3.846 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.233 -5.537 -2.613 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -7.806 -5.192 -3.412 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.231 -6.177 -4.743 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.765 -8.019 -3.362 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.666 -7.040 -1.912 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -9.029 -7.862 -4.507 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -10.413 -8.038 -3.423 1.00 0.00 H new ATOM 144 N CYS A 13 -3.639 -6.413 -4.271 1.00 0.00 N ATOM 145 CA CYS A 13 -2.677 -6.962 -5.219 1.00 0.00 C ATOM 146 C CYS A 13 -3.386 -7.737 -6.326 1.00 0.00 C ATOM 147 O CYS A 13 -4.192 -8.633 -6.073 1.00 0.00 O ATOM 148 CB CYS A 13 -1.683 -7.875 -4.498 1.00 0.00 C ATOM 149 SG CYS A 13 -0.046 -7.964 -5.291 1.00 0.00 S ATOM 0 H CYS A 13 -3.385 -6.539 -3.291 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.135 -6.131 -5.671 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.560 -7.523 -3.474 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.103 -8.879 -4.442 1.00 0.00 H new ATOM 0 HG CYS A 13 0.344 -9.203 -5.343 1.00 0.00 H new ATOM 154 N PRO A 14 -3.080 -7.386 -7.584 1.00 0.00 N ATOM 155 CA PRO A 14 -3.676 -8.036 -8.755 1.00 0.00 C ATOM 156 C PRO A 14 -3.188 -9.470 -8.932 1.00 0.00 C ATOM 157 O PRO A 14 -3.508 -10.126 -9.922 1.00 0.00 O ATOM 158 CB PRO A 14 -3.208 -7.163 -9.922 1.00 0.00 C ATOM 159 CG PRO A 14 -1.950 -6.528 -9.439 1.00 0.00 C ATOM 160 CD PRO A 14 -2.129 -6.327 -7.960 1.00 0.00 C ATOM 0 HA PRO A 14 -4.760 -8.113 -8.671 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -3.032 -7.760 -10.817 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -3.956 -6.413 -10.181 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -1.088 -7.163 -9.645 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.774 -5.578 -9.943 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.185 -6.426 -7.424 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.522 -5.336 -7.734 1.00 0.00 H new ATOM 168 N GLY A 15 -2.411 -9.950 -7.966 1.00 0.00 N ATOM 169 CA GLY A 15 -1.892 -11.303 -8.035 1.00 0.00 C ATOM 170 C GLY A 15 -2.203 -12.108 -6.789 1.00 0.00 C ATOM 171 O GLY A 15 -2.665 -13.246 -6.875 1.00 0.00 O ATOM 0 H GLY A 15 -2.132 -9.426 -7.137 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.315 -11.807 -8.904 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.812 -11.268 -8.181 1.00 0.00 H new ATOM 175 N CYS A 16 -1.948 -11.517 -5.626 1.00 0.00 N ATOM 176 CA CYS A 16 -2.201 -12.187 -4.356 1.00 0.00 C ATOM 177 C CYS A 16 -3.352 -11.519 -3.609 1.00 0.00 C ATOM 178 O CYS A 16 -3.694 -11.911 -2.493 1.00 0.00 O ATOM 179 CB CYS A 16 -0.940 -12.175 -3.489 1.00 0.00 C ATOM 180 SG CYS A 16 -0.549 -10.548 -2.768 1.00 0.00 S ATOM 0 H CYS A 16 -1.566 -10.575 -5.537 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.479 -13.220 -4.567 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.059 -12.899 -2.683 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.094 -12.506 -4.092 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.278 -9.705 -3.720 1.00 0.00 H new ATOM 185 N THR A 17 -3.946 -10.506 -4.233 1.00 0.00 N ATOM 186 CA THR A 17 -5.057 -9.782 -3.628 1.00 0.00 C ATOM 187 C THR A 17 -4.730 -9.367 -2.199 1.00 0.00 C ATOM 188 O THR A 17 -5.580 -9.436 -1.311 1.00 0.00 O ATOM 189 CB THR A 17 -6.343 -10.631 -3.622 1.00 0.00 C ATOM 190 OG1 THR A 17 -6.157 -11.796 -2.811 1.00 0.00 O ATOM 191 CG2 THR A 17 -6.725 -11.045 -5.035 1.00 0.00 C ATOM 0 H THR A 17 -3.676 -10.169 -5.157 1.00 0.00 H new ATOM 0 HA THR A 17 -5.221 -8.891 -4.234 1.00 0.00 H new ATOM 0 HB THR A 17 -7.150 -10.026 -3.208 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.318 -11.716 -2.311 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.636 -11.643 -5.005 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.895 -10.155 -5.641 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.918 -11.633 -5.472 1.00 0.00 H new ATOM 199 N PHE A 18 -3.492 -8.934 -1.982 1.00 0.00 N ATOM 200 CA PHE A 18 -3.052 -8.507 -0.659 1.00 0.00 C ATOM 201 C PHE A 18 -3.236 -7.002 -0.484 1.00 0.00 C ATOM 202 O PHE A 18 -2.320 -6.220 -0.738 1.00 0.00 O ATOM 203 CB PHE A 18 -1.584 -8.881 -0.441 1.00 0.00 C ATOM 204 CG PHE A 18 -1.015 -8.350 0.843 1.00 0.00 C ATOM 205 CD1 PHE A 18 -1.397 -8.888 2.061 1.00 0.00 C ATOM 206 CD2 PHE A 18 -0.097 -7.312 0.832 1.00 0.00 C ATOM 207 CE1 PHE A 18 -0.874 -8.402 3.245 1.00 0.00 C ATOM 208 CE2 PHE A 18 0.429 -6.822 2.013 1.00 0.00 C ATOM 209 CZ PHE A 18 0.039 -7.367 3.220 1.00 0.00 C ATOM 0 H PHE A 18 -2.776 -8.870 -2.706 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.665 -9.019 0.083 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -1.489 -9.967 -0.450 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -0.993 -8.502 -1.275 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.112 -9.697 2.086 1.00 0.00 H new ATOM 0 HD2 PHE A 18 0.211 -6.881 -0.109 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -1.179 -8.831 4.188 1.00 0.00 H new ATOM 0 HE2 PHE A 18 1.145 -6.013 1.991 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.448 -6.984 4.143 1.00 0.00 H new ATOM 219 N ILE A 19 -4.427 -6.605 -0.049 1.00 0.00 N ATOM 220 CA ILE A 19 -4.732 -5.195 0.161 1.00 0.00 C ATOM 221 C ILE A 19 -3.496 -4.428 0.617 1.00 0.00 C ATOM 222 O ILE A 19 -3.165 -4.412 1.802 1.00 0.00 O ATOM 223 CB ILE A 19 -5.851 -5.010 1.203 1.00 0.00 C ATOM 224 CG1 ILE A 19 -7.164 -5.602 0.684 1.00 0.00 C ATOM 225 CG2 ILE A 19 -6.024 -3.536 1.538 1.00 0.00 C ATOM 226 CD1 ILE A 19 -7.801 -4.785 -0.418 1.00 0.00 C ATOM 0 H ILE A 19 -5.196 -7.240 0.165 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.070 -4.799 -0.797 1.00 0.00 H new ATOM 0 HB ILE A 19 -5.571 -5.539 2.114 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -6.978 -6.611 0.316 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -7.866 -5.690 1.513 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -6.818 -3.421 2.276 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -5.092 -3.143 1.944 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -6.286 -2.986 0.634 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -8.727 -5.264 -0.737 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -8.019 -3.783 -0.048 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.117 -4.719 -1.264 1.00 0.00 H new ATOM 238 N ASN A 20 -2.818 -3.790 -0.332 1.00 0.00 N ATOM 239 CA ASN A 20 -1.619 -3.019 -0.027 1.00 0.00 C ATOM 240 C ASN A 20 -1.949 -1.537 0.122 1.00 0.00 C ATOM 241 O ASN A 20 -2.601 -0.944 -0.737 1.00 0.00 O ATOM 242 CB ASN A 20 -0.571 -3.211 -1.126 1.00 0.00 C ATOM 243 CG ASN A 20 0.127 -4.554 -1.030 1.00 0.00 C ATOM 244 OD1 ASN A 20 0.934 -4.783 -0.129 1.00 0.00 O ATOM 245 ND2 ASN A 20 -0.181 -5.448 -1.962 1.00 0.00 N ATOM 0 H ASN A 20 -3.079 -3.792 -1.318 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.215 -3.381 0.919 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.050 -3.122 -2.101 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.170 -2.414 -1.061 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.257 -6.369 -1.950 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.856 -5.214 -2.690 1.00 0.00 H new ATOM 252 N LYS A 21 -1.493 -0.943 1.220 1.00 0.00 N ATOM 253 CA LYS A 21 -1.737 0.470 1.484 1.00 0.00 C ATOM 254 C LYS A 21 -1.621 1.290 0.203 1.00 0.00 C ATOM 255 O LYS A 21 -0.858 0.963 -0.706 1.00 0.00 O ATOM 256 CB LYS A 21 -0.749 0.994 2.528 1.00 0.00 C ATOM 257 CG LYS A 21 -1.039 0.507 3.938 1.00 0.00 C ATOM 258 CD LYS A 21 -0.383 1.396 4.981 1.00 0.00 C ATOM 259 CE LYS A 21 -1.242 2.610 5.299 1.00 0.00 C ATOM 260 NZ LYS A 21 -2.460 2.239 6.072 1.00 0.00 N ATOM 0 H LYS A 21 -0.952 -1.419 1.942 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.751 0.572 1.870 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.259 0.689 2.247 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.767 2.084 2.518 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -2.116 0.486 4.102 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.679 -0.516 4.052 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -0.210 0.823 5.892 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.592 1.723 4.620 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.656 3.331 5.869 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -1.536 3.100 4.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -2.854 3.087 6.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -3.168 1.831 5.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -2.210 1.540 6.800 1.00 0.00 H new ATOM 274 N PRO A 22 -2.395 2.384 0.127 1.00 0.00 N ATOM 275 CA PRO A 22 -2.395 3.274 -1.037 1.00 0.00 C ATOM 276 C PRO A 22 -1.096 4.064 -1.163 1.00 0.00 C ATOM 277 O PRO A 22 -0.881 4.773 -2.147 1.00 0.00 O ATOM 278 CB PRO A 22 -3.570 4.216 -0.763 1.00 0.00 C ATOM 279 CG PRO A 22 -3.719 4.214 0.719 1.00 0.00 C ATOM 280 CD PRO A 22 -3.329 2.835 1.172 1.00 0.00 C ATOM 0 HA PRO A 22 -2.483 2.722 -1.973 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.369 5.219 -1.139 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.479 3.868 -1.253 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.081 4.970 1.176 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.744 4.445 1.009 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.855 2.853 2.154 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.195 2.177 1.248 1.00 0.00 H new ATOM 288 N THR A 23 -0.233 3.938 -0.160 1.00 0.00 N ATOM 289 CA THR A 23 1.044 4.641 -0.158 1.00 0.00 C ATOM 290 C THR A 23 2.165 3.746 -0.673 1.00 0.00 C ATOM 291 O THR A 23 3.198 4.232 -1.134 1.00 0.00 O ATOM 292 CB THR A 23 1.408 5.140 1.254 1.00 0.00 C ATOM 293 OG1 THR A 23 1.528 4.029 2.150 1.00 0.00 O ATOM 294 CG2 THR A 23 0.356 6.107 1.774 1.00 0.00 C ATOM 0 H THR A 23 -0.395 3.356 0.662 1.00 0.00 H new ATOM 0 HA THR A 23 0.934 5.499 -0.822 1.00 0.00 H new ATOM 0 HB THR A 23 2.362 5.664 1.196 1.00 0.00 H new ATOM 0 HG1 THR A 23 1.761 4.354 3.045 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.635 6.446 2.772 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.288 6.965 1.105 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.610 5.604 1.818 1.00 0.00 H new ATOM 302 N ARG A 24 1.954 2.436 -0.593 1.00 0.00 N ATOM 303 CA ARG A 24 2.948 1.473 -1.051 1.00 0.00 C ATOM 304 C ARG A 24 2.608 0.965 -2.449 1.00 0.00 C ATOM 305 O ARG A 24 1.722 0.131 -2.635 1.00 0.00 O ATOM 306 CB ARG A 24 3.037 0.297 -0.077 1.00 0.00 C ATOM 307 CG ARG A 24 4.322 -0.504 -0.206 1.00 0.00 C ATOM 308 CD ARG A 24 4.213 -1.848 0.497 1.00 0.00 C ATOM 309 NE ARG A 24 5.505 -2.310 0.999 1.00 0.00 N ATOM 310 CZ ARG A 24 6.384 -2.979 0.261 1.00 0.00 C ATOM 311 NH1 ARG A 24 6.112 -3.262 -1.005 1.00 0.00 N ATOM 312 NH2 ARG A 24 7.538 -3.365 0.789 1.00 0.00 N ATOM 0 H ARG A 24 1.104 2.018 -0.215 1.00 0.00 H new ATOM 0 HA ARG A 24 3.914 1.976 -1.091 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.954 0.673 0.943 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.187 -0.366 -0.242 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.550 -0.661 -1.260 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.150 0.064 0.218 1.00 0.00 H new ATOM 0 HD2 ARG A 24 3.510 -1.767 1.326 1.00 0.00 H new ATOM 0 HD3 ARG A 24 3.808 -2.587 -0.194 1.00 0.00 H new ATOM 0 HE ARG A 24 5.745 -2.108 1.969 1.00 0.00 H new ATOM 0 HH11 ARG A 24 5.226 -2.966 -1.415 1.00 0.00 H new ATOM 0 HH12 ARG A 24 6.789 -3.776 -1.569 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.751 -3.148 1.763 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.212 -3.879 0.221 1.00 0.00 H new ATOM 326 N PRO A 25 3.328 1.479 -3.457 1.00 0.00 N ATOM 327 CA PRO A 25 3.121 1.092 -4.856 1.00 0.00 C ATOM 328 C PRO A 25 3.571 -0.338 -5.134 1.00 0.00 C ATOM 329 O PRO A 25 3.533 -0.800 -6.274 1.00 0.00 O ATOM 330 CB PRO A 25 3.989 2.086 -5.631 1.00 0.00 C ATOM 331 CG PRO A 25 5.047 2.498 -4.667 1.00 0.00 C ATOM 332 CD PRO A 25 4.400 2.478 -3.309 1.00 0.00 C ATOM 0 HA PRO A 25 2.068 1.118 -5.135 1.00 0.00 H new ATOM 0 HB2 PRO A 25 4.421 1.625 -6.520 1.00 0.00 H new ATOM 0 HB3 PRO A 25 3.405 2.943 -5.968 1.00 0.00 H new ATOM 0 HG2 PRO A 25 5.896 1.816 -4.705 1.00 0.00 H new ATOM 0 HG3 PRO A 25 5.426 3.492 -4.904 1.00 0.00 H new ATOM 0 HD2 PRO A 25 5.108 2.195 -2.530 1.00 0.00 H new ATOM 0 HD3 PRO A 25 4.003 3.456 -3.038 1.00 0.00 H new ATOM 340 N GLY A 26 3.997 -1.035 -4.085 1.00 0.00 N ATOM 341 CA GLY A 26 4.448 -2.406 -4.238 1.00 0.00 C ATOM 342 C GLY A 26 3.736 -3.358 -3.299 1.00 0.00 C ATOM 343 O GLY A 26 3.090 -2.931 -2.341 1.00 0.00 O ATOM 0 H GLY A 26 4.038 -0.675 -3.132 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.285 -2.726 -5.267 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.521 -2.455 -4.055 1.00 0.00 H new ATOM 347 N CYS A 27 3.851 -4.654 -3.573 1.00 0.00 N ATOM 348 CA CYS A 27 3.211 -5.670 -2.747 1.00 0.00 C ATOM 349 C CYS A 27 4.182 -6.210 -1.700 1.00 0.00 C ATOM 350 O CYS A 27 5.394 -6.035 -1.815 1.00 0.00 O ATOM 351 CB CYS A 27 2.696 -6.816 -3.620 1.00 0.00 C ATOM 352 SG CYS A 27 2.521 -8.401 -2.739 1.00 0.00 S ATOM 0 H CYS A 27 4.382 -5.025 -4.361 1.00 0.00 H new ATOM 0 HA CYS A 27 2.369 -5.207 -2.232 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.729 -6.535 -4.036 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.377 -6.953 -4.460 1.00 0.00 H new ATOM 0 HG CYS A 27 1.321 -8.868 -2.919 1.00 0.00 H new ATOM 357 N GLU A 28 3.638 -6.868 -0.680 1.00 0.00 N ATOM 358 CA GLU A 28 4.456 -7.432 0.387 1.00 0.00 C ATOM 359 C GLU A 28 4.540 -8.951 0.262 1.00 0.00 C ATOM 360 O GLU A 28 5.599 -9.543 0.467 1.00 0.00 O ATOM 361 CB GLU A 28 3.883 -7.053 1.754 1.00 0.00 C ATOM 362 CG GLU A 28 4.662 -7.634 2.922 1.00 0.00 C ATOM 363 CD GLU A 28 4.153 -8.999 3.342 1.00 0.00 C ATOM 364 OE1 GLU A 28 3.457 -9.647 2.531 1.00 0.00 O ATOM 365 OE2 GLU A 28 4.449 -9.420 4.479 1.00 0.00 O ATOM 0 H GLU A 28 2.636 -7.023 -0.571 1.00 0.00 H new ATOM 0 HA GLU A 28 5.461 -7.020 0.296 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.867 -5.967 1.843 1.00 0.00 H new ATOM 0 HB3 GLU A 28 2.849 -7.393 1.812 1.00 0.00 H new ATOM 0 HG2 GLU A 28 5.715 -7.711 2.649 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.602 -6.951 3.770 1.00 0.00 H new ATOM 372 N MET A 29 3.416 -9.574 -0.076 1.00 0.00 N ATOM 373 CA MET A 29 3.363 -11.024 -0.230 1.00 0.00 C ATOM 374 C MET A 29 4.184 -11.474 -1.434 1.00 0.00 C ATOM 375 O MET A 29 5.296 -11.980 -1.285 1.00 0.00 O ATOM 376 CB MET A 29 1.913 -11.488 -0.383 1.00 0.00 C ATOM 377 CG MET A 29 1.106 -11.397 0.902 1.00 0.00 C ATOM 378 SD MET A 29 1.456 -12.751 2.040 1.00 0.00 S ATOM 379 CE MET A 29 1.364 -11.902 3.614 1.00 0.00 C ATOM 0 H MET A 29 2.530 -9.099 -0.248 1.00 0.00 H new ATOM 0 HA MET A 29 3.789 -11.476 0.666 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.427 -10.886 -1.151 1.00 0.00 H new ATOM 0 HB3 MET A 29 1.906 -12.520 -0.735 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.321 -10.449 1.395 1.00 0.00 H new ATOM 0 HG3 MET A 29 0.043 -11.397 0.660 1.00 0.00 H new ATOM 0 HE1 MET A 29 1.028 -12.597 4.383 1.00 0.00 H new ATOM 0 HE2 MET A 29 2.349 -11.517 3.878 1.00 0.00 H new ATOM 0 HE3 MET A 29 0.659 -11.074 3.540 1.00 0.00 H new ATOM 389 N CYS A 30 3.628 -11.286 -2.626 1.00 0.00 N ATOM 390 CA CYS A 30 4.308 -11.673 -3.856 1.00 0.00 C ATOM 391 C CYS A 30 5.109 -10.506 -4.426 1.00 0.00 C ATOM 392 O CYS A 30 5.474 -10.506 -5.602 1.00 0.00 O ATOM 393 CB CYS A 30 3.294 -12.164 -4.892 1.00 0.00 C ATOM 394 SG CYS A 30 2.144 -10.877 -5.474 1.00 0.00 S ATOM 0 H CYS A 30 2.708 -10.868 -2.766 1.00 0.00 H new ATOM 0 HA CYS A 30 4.998 -12.483 -3.620 1.00 0.00 H new ATOM 0 HB2 CYS A 30 3.833 -12.569 -5.749 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.718 -12.983 -4.461 1.00 0.00 H new ATOM 0 HG CYS A 30 2.162 -9.873 -4.648 1.00 0.00 H new ATOM 399 N CYS A 31 5.377 -9.514 -3.585 1.00 0.00 N ATOM 400 CA CYS A 31 6.134 -8.339 -4.004 1.00 0.00 C ATOM 401 C CYS A 31 5.786 -7.952 -5.438 1.00 0.00 C ATOM 402 O CYS A 31 6.615 -7.396 -6.159 1.00 0.00 O ATOM 403 CB CYS A 31 7.636 -8.605 -3.885 1.00 0.00 C ATOM 404 SG CYS A 31 8.219 -10.003 -4.872 1.00 0.00 S ATOM 0 H CYS A 31 5.082 -9.499 -2.609 1.00 0.00 H new ATOM 0 HA CYS A 31 5.866 -7.511 -3.348 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.178 -7.709 -4.188 1.00 0.00 H new ATOM 0 HB3 CYS A 31 7.880 -8.786 -2.838 1.00 0.00 H new ATOM 0 HG CYS A 31 7.233 -10.481 -5.572 1.00 0.00 H new ATOM 410 N ARG A 32 4.557 -8.250 -5.844 1.00 0.00 N ATOM 411 CA ARG A 32 4.100 -7.935 -7.192 1.00 0.00 C ATOM 412 C ARG A 32 3.859 -6.437 -7.349 1.00 0.00 C ATOM 413 O ARG A 32 3.013 -5.860 -6.666 1.00 0.00 O ATOM 414 CB ARG A 32 2.818 -8.705 -7.512 1.00 0.00 C ATOM 415 CG ARG A 32 2.129 -8.240 -8.784 1.00 0.00 C ATOM 416 CD ARG A 32 1.174 -9.295 -9.320 1.00 0.00 C ATOM 417 NE ARG A 32 1.871 -10.522 -9.698 1.00 0.00 N ATOM 418 CZ ARG A 32 1.404 -11.387 -10.591 1.00 0.00 C ATOM 419 NH1 ARG A 32 0.246 -11.160 -11.196 1.00 0.00 N ATOM 420 NH2 ARG A 32 2.096 -12.481 -10.882 1.00 0.00 N ATOM 0 H ARG A 32 3.859 -8.709 -5.259 1.00 0.00 H new ATOM 0 HA ARG A 32 4.880 -8.235 -7.892 1.00 0.00 H new ATOM 0 HB2 ARG A 32 3.054 -9.765 -7.604 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.126 -8.604 -6.676 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.581 -7.319 -8.586 1.00 0.00 H new ATOM 0 HG3 ARG A 32 2.878 -8.008 -9.541 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.423 -9.523 -8.563 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.644 -8.898 -10.185 1.00 0.00 H new ATOM 0 HE ARG A 32 2.765 -10.725 -9.252 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.288 -10.319 -10.976 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.110 -11.826 -11.881 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.988 -12.658 -10.420 1.00 0.00 H new ATOM 0 HH22 ARG A 32 1.736 -13.145 -11.568 1.00 0.00 H new ATOM 434 N ALA A 33 4.608 -5.813 -8.252 1.00 0.00 N ATOM 435 CA ALA A 33 4.475 -4.383 -8.499 1.00 0.00 C ATOM 436 C ALA A 33 3.012 -3.991 -8.680 1.00 0.00 C ATOM 437 O ALA A 33 2.270 -4.646 -9.412 1.00 0.00 O ATOM 438 CB ALA A 33 5.286 -3.981 -9.722 1.00 0.00 C ATOM 0 H ALA A 33 5.314 -6.276 -8.825 1.00 0.00 H new ATOM 0 HA ALA A 33 4.862 -3.852 -7.629 1.00 0.00 H new ATOM 0 HB1 ALA A 33 5.177 -2.910 -9.895 1.00 0.00 H new ATOM 0 HB2 ALA A 33 6.337 -4.217 -9.555 1.00 0.00 H new ATOM 0 HB3 ALA A 33 4.925 -4.527 -10.593 1.00 0.00 H new ATOM 444 N ARG A 34 2.604 -2.920 -8.007 1.00 0.00 N ATOM 445 CA ARG A 34 1.229 -2.443 -8.092 1.00 0.00 C ATOM 446 C ARG A 34 0.807 -2.258 -9.547 1.00 0.00 C ATOM 447 O ARG A 34 1.577 -1.794 -10.388 1.00 0.00 O ATOM 448 CB ARG A 34 1.077 -1.122 -7.335 1.00 0.00 C ATOM 449 CG ARG A 34 -0.344 -0.584 -7.329 1.00 0.00 C ATOM 450 CD ARG A 34 -0.392 0.856 -6.842 1.00 0.00 C ATOM 451 NE ARG A 34 -0.034 1.802 -7.895 1.00 0.00 N ATOM 452 CZ ARG A 34 0.295 3.069 -7.665 1.00 0.00 C ATOM 453 NH1 ARG A 34 0.312 3.538 -6.425 1.00 0.00 N ATOM 454 NH2 ARG A 34 0.609 3.868 -8.677 1.00 0.00 N ATOM 0 H ARG A 34 3.206 -2.366 -7.397 1.00 0.00 H new ATOM 0 HA ARG A 34 0.582 -3.192 -7.636 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.408 -1.263 -6.306 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.736 -0.378 -7.783 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.761 -0.643 -8.334 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -0.968 -1.207 -6.688 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.394 1.082 -6.477 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.289 0.977 -5.999 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.037 1.472 -8.860 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.072 2.926 -5.645 1.00 0.00 H new ATOM 0 HH12 ARG A 34 0.565 4.511 -6.251 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.598 3.510 -9.632 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.861 4.840 -8.500 1.00 0.00 H new ATOM 468 N PRO A 35 -0.445 -2.630 -9.852 1.00 0.00 N ATOM 469 CA PRO A 35 -0.998 -2.515 -11.205 1.00 0.00 C ATOM 470 C PRO A 35 -1.224 -1.064 -11.617 1.00 0.00 C ATOM 471 O PRO A 35 -1.507 -0.209 -10.779 1.00 0.00 O ATOM 472 CB PRO A 35 -2.333 -3.257 -11.107 1.00 0.00 C ATOM 473 CG PRO A 35 -2.710 -3.170 -9.668 1.00 0.00 C ATOM 474 CD PRO A 35 -1.418 -3.191 -8.899 1.00 0.00 C ATOM 0 HA PRO A 35 -0.323 -2.922 -11.957 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -3.089 -2.797 -11.743 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -2.234 -4.294 -11.428 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -3.270 -2.257 -9.466 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -3.349 -4.005 -9.381 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -1.481 -2.592 -7.990 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -1.147 -4.202 -8.596 1.00 0.00 H new