USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=7 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 -134:sc= -1.05 USER MOD Set 1.2: A 16 CYS SG : rot -57:sc= -4.83! USER MOD Set 1.3: A 27 CYS SG : rot 132:sc= -1.98! USER MOD Set 1.4: A 30 CYS SG : rot -17:sc= -3.1! USER MOD Single : A 12 GLN : amide:sc= -0.817 K(o=-0.82,f=-5.6!) USER MOD Single : A 17 THR OG1 : rot 18:sc= 0.598 USER MOD Single : A 20 ASN : amide:sc= -1.97 X(o=-2,f=-2) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 80 N VAL A 9 -9.581 0.404 2.418 1.00 0.00 N ATOM 81 CA VAL A 9 -8.647 1.170 1.600 1.00 0.00 C ATOM 82 C VAL A 9 -7.513 0.288 1.089 1.00 0.00 C ATOM 83 O VAL A 9 -7.454 -0.903 1.392 1.00 0.00 O ATOM 84 CB VAL A 9 -8.050 2.351 2.387 1.00 0.00 C ATOM 85 CG1 VAL A 9 -8.915 3.592 2.228 1.00 0.00 C ATOM 86 CG2 VAL A 9 -7.891 1.987 3.856 1.00 0.00 C ATOM 0 HA VAL A 9 -9.212 1.557 0.752 1.00 0.00 H new ATOM 0 HB VAL A 9 -7.062 2.572 1.982 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -8.477 4.416 2.791 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.972 3.863 1.174 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -9.917 3.388 2.605 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -7.468 2.833 4.397 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.865 1.738 4.277 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.226 1.128 3.948 1.00 0.00 H new ATOM 96 N GLY A 10 -6.613 0.882 0.312 1.00 0.00 N ATOM 97 CA GLY A 10 -5.491 0.136 -0.228 1.00 0.00 C ATOM 98 C GLY A 10 -5.845 -0.596 -1.508 1.00 0.00 C ATOM 99 O GLY A 10 -7.009 -0.919 -1.744 1.00 0.00 O ATOM 0 H GLY A 10 -6.641 1.866 0.047 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.663 0.819 -0.420 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.145 -0.583 0.515 1.00 0.00 H new ATOM 103 N TRP A 11 -4.839 -0.855 -2.335 1.00 0.00 N ATOM 104 CA TRP A 11 -5.050 -1.552 -3.599 1.00 0.00 C ATOM 105 C TRP A 11 -4.772 -3.044 -3.452 1.00 0.00 C ATOM 106 O TRP A 11 -3.656 -3.445 -3.125 1.00 0.00 O ATOM 107 CB TRP A 11 -4.155 -0.959 -4.688 1.00 0.00 C ATOM 108 CG TRP A 11 -2.706 -0.913 -4.307 1.00 0.00 C ATOM 109 CD1 TRP A 11 -2.066 0.091 -3.640 1.00 0.00 C ATOM 110 CD2 TRP A 11 -1.719 -1.915 -4.572 1.00 0.00 C ATOM 111 NE1 TRP A 11 -0.739 -0.226 -3.474 1.00 0.00 N ATOM 112 CE2 TRP A 11 -0.501 -1.452 -4.036 1.00 0.00 C ATOM 113 CE3 TRP A 11 -1.745 -3.159 -5.208 1.00 0.00 C ATOM 114 CZ2 TRP A 11 0.677 -2.189 -4.120 1.00 0.00 C ATOM 115 CZ3 TRP A 11 -0.575 -3.890 -5.290 1.00 0.00 C ATOM 116 CH2 TRP A 11 0.623 -3.404 -4.747 1.00 0.00 C ATOM 0 H TRP A 11 -3.870 -0.593 -2.154 1.00 0.00 H new ATOM 0 HA TRP A 11 -6.094 -1.423 -3.886 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -4.265 -1.547 -5.599 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -4.495 0.051 -4.918 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -2.534 1.001 -3.294 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -0.044 0.357 -3.008 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -2.663 -3.542 -5.628 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 1.601 -1.815 -3.705 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -0.584 -4.852 -5.781 1.00 0.00 H new ATOM 0 HH2 TRP A 11 1.520 -4.000 -4.825 1.00 0.00 H new ATOM 127 N GLN A 12 -5.793 -3.859 -3.695 1.00 0.00 N ATOM 128 CA GLN A 12 -5.656 -5.307 -3.588 1.00 0.00 C ATOM 129 C GLN A 12 -4.739 -5.849 -4.680 1.00 0.00 C ATOM 130 O GLN A 12 -5.054 -5.767 -5.867 1.00 0.00 O ATOM 131 CB GLN A 12 -7.027 -5.978 -3.678 1.00 0.00 C ATOM 132 CG GLN A 12 -7.167 -7.200 -2.785 1.00 0.00 C ATOM 133 CD GLN A 12 -8.601 -7.458 -2.368 1.00 0.00 C ATOM 134 OE1 GLN A 12 -8.937 -7.399 -1.185 1.00 0.00 O ATOM 135 NE2 GLN A 12 -9.458 -7.746 -3.341 1.00 0.00 N ATOM 0 H GLN A 12 -6.724 -3.542 -3.967 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.211 -5.534 -2.619 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -7.795 -5.253 -3.410 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.212 -6.271 -4.712 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.783 -8.075 -3.310 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.552 -7.067 -1.895 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -9.137 -7.784 -4.308 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -10.437 -7.929 -3.121 1.00 0.00 H new ATOM 144 N CYS A 13 -3.603 -6.403 -4.270 1.00 0.00 N ATOM 145 CA CYS A 13 -2.638 -6.958 -5.212 1.00 0.00 C ATOM 146 C CYS A 13 -3.345 -7.738 -6.317 1.00 0.00 C ATOM 147 O CYS A 13 -4.165 -8.620 -6.061 1.00 0.00 O ATOM 148 CB CYS A 13 -1.648 -7.868 -4.483 1.00 0.00 C ATOM 149 SG CYS A 13 -0.013 -7.977 -5.280 1.00 0.00 S ATOM 0 H CYS A 13 -3.328 -6.480 -3.291 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.093 -6.131 -5.667 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.520 -7.505 -3.463 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.074 -8.869 -4.414 1.00 0.00 H new ATOM 0 HG CYS A 13 0.363 -9.220 -5.330 1.00 0.00 H new ATOM 154 N PRO A 14 -3.019 -7.407 -7.575 1.00 0.00 N ATOM 155 CA PRO A 14 -3.610 -8.065 -8.744 1.00 0.00 C ATOM 156 C PRO A 14 -3.139 -9.507 -8.898 1.00 0.00 C ATOM 157 O PRO A 14 -3.451 -10.171 -9.885 1.00 0.00 O ATOM 158 CB PRO A 14 -3.116 -7.214 -9.917 1.00 0.00 C ATOM 159 CG PRO A 14 -1.855 -6.590 -9.428 1.00 0.00 C ATOM 160 CD PRO A 14 -2.049 -6.366 -7.953 1.00 0.00 C ATOM 0 HA PRO A 14 -4.696 -8.127 -8.671 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.938 -7.825 -10.802 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -3.850 -6.458 -10.194 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -1.000 -7.240 -9.615 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.659 -5.650 -9.943 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.113 -6.470 -7.404 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.431 -5.366 -7.745 1.00 0.00 H new ATOM 168 N GLY A 15 -2.386 -9.987 -7.912 1.00 0.00 N ATOM 169 CA GLY A 15 -1.884 -11.348 -7.957 1.00 0.00 C ATOM 170 C GLY A 15 -2.225 -12.133 -6.706 1.00 0.00 C ATOM 171 O GLY A 15 -2.736 -13.251 -6.786 1.00 0.00 O ATOM 0 H GLY A 15 -2.115 -9.457 -7.083 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.300 -11.857 -8.826 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.802 -11.329 -8.087 1.00 0.00 H new ATOM 175 N CYS A 16 -1.942 -11.549 -5.547 1.00 0.00 N ATOM 176 CA CYS A 16 -2.220 -12.201 -4.273 1.00 0.00 C ATOM 177 C CYS A 16 -3.362 -11.502 -3.542 1.00 0.00 C ATOM 178 O CYS A 16 -3.679 -11.834 -2.399 1.00 0.00 O ATOM 179 CB CYS A 16 -0.966 -12.208 -3.396 1.00 0.00 C ATOM 180 SG CYS A 16 -0.496 -10.568 -2.758 1.00 0.00 S ATOM 0 H CYS A 16 -1.520 -10.624 -5.464 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.519 -13.229 -4.477 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.128 -12.881 -2.554 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.135 -12.614 -3.973 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.313 -9.752 -3.753 1.00 0.00 H new ATOM 185 N THR A 17 -3.978 -10.530 -4.209 1.00 0.00 N ATOM 186 CA THR A 17 -5.083 -9.783 -3.623 1.00 0.00 C ATOM 187 C THR A 17 -4.760 -9.348 -2.198 1.00 0.00 C ATOM 188 O THR A 17 -5.618 -9.386 -1.317 1.00 0.00 O ATOM 189 CB THR A 17 -6.380 -10.615 -3.611 1.00 0.00 C ATOM 190 OG1 THR A 17 -6.177 -11.828 -2.878 1.00 0.00 O ATOM 191 CG2 THR A 17 -6.826 -10.942 -5.029 1.00 0.00 C ATOM 0 H THR A 17 -3.730 -10.242 -5.156 1.00 0.00 H new ATOM 0 HA THR A 17 -5.231 -8.900 -4.245 1.00 0.00 H new ATOM 0 HB THR A 17 -7.160 -10.025 -3.128 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.376 -11.743 -2.320 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.743 -11.530 -4.995 1.00 0.00 H new ATOM 0 HG22 THR A 17 -7.008 -10.017 -5.576 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.047 -11.514 -5.533 1.00 0.00 H new ATOM 199 N PHE A 18 -3.516 -8.935 -1.979 1.00 0.00 N ATOM 200 CA PHE A 18 -3.079 -8.492 -0.660 1.00 0.00 C ATOM 201 C PHE A 18 -3.276 -6.988 -0.498 1.00 0.00 C ATOM 202 O PHE A 18 -2.371 -6.199 -0.775 1.00 0.00 O ATOM 203 CB PHE A 18 -1.608 -8.852 -0.440 1.00 0.00 C ATOM 204 CG PHE A 18 -1.036 -8.286 0.828 1.00 0.00 C ATOM 205 CD1 PHE A 18 -1.456 -8.754 2.063 1.00 0.00 C ATOM 206 CD2 PHE A 18 -0.078 -7.285 0.785 1.00 0.00 C ATOM 207 CE1 PHE A 18 -0.931 -8.235 3.232 1.00 0.00 C ATOM 208 CE2 PHE A 18 0.451 -6.763 1.951 1.00 0.00 C ATOM 209 CZ PHE A 18 0.023 -7.238 3.175 1.00 0.00 C ATOM 0 H PHE A 18 -2.793 -8.898 -2.698 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.687 -9.002 0.087 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -1.506 -9.937 -0.422 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -1.023 -8.491 -1.286 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.202 -9.533 2.113 1.00 0.00 H new ATOM 0 HD2 PHE A 18 0.259 -6.909 -0.170 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -1.266 -8.609 4.188 1.00 0.00 H new ATOM 0 HE2 PHE A 18 1.198 -5.985 1.905 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.434 -6.830 4.087 1.00 0.00 H new ATOM 219 N ILE A 19 -4.464 -6.598 -0.048 1.00 0.00 N ATOM 220 CA ILE A 19 -4.780 -5.189 0.151 1.00 0.00 C ATOM 221 C ILE A 19 -3.549 -4.408 0.599 1.00 0.00 C ATOM 222 O ILE A 19 -3.206 -4.394 1.780 1.00 0.00 O ATOM 223 CB ILE A 19 -5.898 -5.005 1.194 1.00 0.00 C ATOM 224 CG1 ILE A 19 -7.228 -5.525 0.644 1.00 0.00 C ATOM 225 CG2 ILE A 19 -6.018 -3.541 1.590 1.00 0.00 C ATOM 226 CD1 ILE A 19 -7.750 -4.726 -0.530 1.00 0.00 C ATOM 0 H ILE A 19 -5.223 -7.238 0.186 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.123 -4.803 -0.809 1.00 0.00 H new ATOM 0 HB ILE A 19 -5.644 -5.581 2.084 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -7.105 -6.564 0.340 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -7.971 -5.512 1.441 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -6.812 -3.428 2.328 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -5.075 -3.201 2.017 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -6.253 -2.944 0.709 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -8.695 -5.151 -0.868 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -7.906 -3.691 -0.225 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.026 -4.759 -1.344 1.00 0.00 H new ATOM 238 N ASN A 20 -2.890 -3.756 -0.354 1.00 0.00 N ATOM 239 CA ASN A 20 -1.697 -2.971 -0.057 1.00 0.00 C ATOM 240 C ASN A 20 -2.048 -1.497 0.124 1.00 0.00 C ATOM 241 O ASN A 20 -2.771 -0.915 -0.685 1.00 0.00 O ATOM 242 CB ASN A 20 -0.667 -3.127 -1.177 1.00 0.00 C ATOM 243 CG ASN A 20 0.093 -4.436 -1.085 1.00 0.00 C ATOM 244 OD1 ASN A 20 0.956 -4.607 -0.223 1.00 0.00 O ATOM 245 ND2 ASN A 20 -0.225 -5.369 -1.975 1.00 0.00 N ATOM 0 H ASN A 20 -3.162 -3.756 -1.337 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.270 -3.342 0.875 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.172 -3.070 -2.141 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.038 -2.297 -1.137 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.252 -6.270 -1.962 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.947 -5.184 -2.672 1.00 0.00 H new ATOM 252 N LYS A 21 -1.530 -0.898 1.191 1.00 0.00 N ATOM 253 CA LYS A 21 -1.786 0.508 1.480 1.00 0.00 C ATOM 254 C LYS A 21 -1.633 1.358 0.222 1.00 0.00 C ATOM 255 O LYS A 21 -0.841 1.052 -0.670 1.00 0.00 O ATOM 256 CB LYS A 21 -0.831 1.009 2.566 1.00 0.00 C ATOM 257 CG LYS A 21 -0.856 0.169 3.831 1.00 0.00 C ATOM 258 CD LYS A 21 0.003 0.783 4.924 1.00 0.00 C ATOM 259 CE LYS A 21 -0.252 0.122 6.270 1.00 0.00 C ATOM 260 NZ LYS A 21 0.673 0.629 7.321 1.00 0.00 N ATOM 0 H LYS A 21 -0.930 -1.365 1.871 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.812 0.599 1.837 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.184 1.022 2.168 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.088 2.038 2.818 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.882 0.072 4.185 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.500 -0.837 3.608 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.056 0.681 4.661 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -0.206 1.850 4.996 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -1.283 0.304 6.575 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.134 -0.957 6.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.467 0.154 8.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 1.656 0.433 7.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 0.543 1.655 7.432 1.00 0.00 H new ATOM 274 N PRO A 22 -2.406 2.451 0.148 1.00 0.00 N ATOM 275 CA PRO A 22 -2.372 3.369 -0.995 1.00 0.00 C ATOM 276 C PRO A 22 -1.072 4.163 -1.062 1.00 0.00 C ATOM 277 O PRO A 22 -0.898 5.017 -1.933 1.00 0.00 O ATOM 278 CB PRO A 22 -3.557 4.302 -0.735 1.00 0.00 C ATOM 279 CG PRO A 22 -3.752 4.266 0.741 1.00 0.00 C ATOM 280 CD PRO A 22 -3.372 2.877 1.175 1.00 0.00 C ATOM 0 HA PRO A 22 -2.430 2.839 -1.946 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.347 5.314 -1.082 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.450 3.963 -1.260 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.131 5.013 1.235 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.786 4.488 1.004 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.928 2.874 2.170 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.238 2.216 1.211 1.00 0.00 H new ATOM 288 N THR A 23 -0.160 3.877 -0.139 1.00 0.00 N ATOM 289 CA THR A 23 1.124 4.565 -0.093 1.00 0.00 C ATOM 290 C THR A 23 2.244 3.673 -0.615 1.00 0.00 C ATOM 291 O THR A 23 3.289 4.161 -1.045 1.00 0.00 O ATOM 292 CB THR A 23 1.468 5.018 1.338 1.00 0.00 C ATOM 293 OG1 THR A 23 1.445 3.895 2.226 1.00 0.00 O ATOM 294 CG2 THR A 23 0.486 6.074 1.823 1.00 0.00 C ATOM 0 H THR A 23 -0.287 3.173 0.588 1.00 0.00 H new ATOM 0 HA THR A 23 1.035 5.444 -0.732 1.00 0.00 H new ATOM 0 HB THR A 23 2.468 5.452 1.327 1.00 0.00 H new ATOM 0 HG1 THR A 23 1.666 4.191 3.134 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.750 6.378 2.836 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.527 6.940 1.162 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.523 5.662 1.819 1.00 0.00 H new ATOM 302 N ARG A 24 2.020 2.364 -0.575 1.00 0.00 N ATOM 303 CA ARG A 24 3.012 1.404 -1.044 1.00 0.00 C ATOM 304 C ARG A 24 2.686 0.932 -2.457 1.00 0.00 C ATOM 305 O ARG A 24 1.780 0.128 -2.676 1.00 0.00 O ATOM 306 CB ARG A 24 3.079 0.204 -0.097 1.00 0.00 C ATOM 307 CG ARG A 24 4.368 -0.593 -0.214 1.00 0.00 C ATOM 308 CD ARG A 24 4.215 -1.989 0.369 1.00 0.00 C ATOM 309 NE ARG A 24 5.493 -2.542 0.809 1.00 0.00 N ATOM 310 CZ ARG A 24 6.473 -2.878 -0.022 1.00 0.00 C ATOM 311 NH1 ARG A 24 6.322 -2.718 -1.329 1.00 0.00 N ATOM 312 NH2 ARG A 24 7.607 -3.375 0.455 1.00 0.00 N ATOM 0 H ARG A 24 1.160 1.944 -0.223 1.00 0.00 H new ATOM 0 HA ARG A 24 3.982 1.901 -1.060 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.971 0.555 0.929 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.235 -0.455 -0.299 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.659 -0.665 -1.262 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.170 -0.067 0.304 1.00 0.00 H new ATOM 0 HD2 ARG A 24 3.525 -1.956 1.212 1.00 0.00 H new ATOM 0 HD3 ARG A 24 3.773 -2.648 -0.379 1.00 0.00 H new ATOM 0 HE ARG A 24 5.641 -2.678 1.809 1.00 0.00 H new ATOM 0 HH11 ARG A 24 5.452 -2.336 -1.699 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.076 -2.977 -1.965 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.726 -3.499 1.460 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.359 -3.633 -0.184 1.00 0.00 H new ATOM 326 N PRO A 25 3.441 1.443 -3.441 1.00 0.00 N ATOM 327 CA PRO A 25 3.251 1.088 -4.851 1.00 0.00 C ATOM 328 C PRO A 25 3.664 -0.350 -5.147 1.00 0.00 C ATOM 329 O PRO A 25 3.641 -0.788 -6.296 1.00 0.00 O ATOM 330 CB PRO A 25 4.163 2.070 -5.590 1.00 0.00 C ATOM 331 CG PRO A 25 5.213 2.433 -4.597 1.00 0.00 C ATOM 332 CD PRO A 25 4.538 2.406 -3.253 1.00 0.00 C ATOM 0 HA PRO A 25 2.205 1.150 -5.150 1.00 0.00 H new ATOM 0 HB2 PRO A 25 4.599 1.613 -6.478 1.00 0.00 H new ATOM 0 HB3 PRO A 25 3.611 2.949 -5.922 1.00 0.00 H new ATOM 0 HG2 PRO A 25 6.043 1.727 -4.631 1.00 0.00 H new ATOM 0 HG3 PRO A 25 5.625 3.420 -4.807 1.00 0.00 H new ATOM 0 HD2 PRO A 25 5.222 2.087 -2.466 1.00 0.00 H new ATOM 0 HD3 PRO A 25 4.164 3.390 -2.971 1.00 0.00 H new ATOM 340 N GLY A 26 4.043 -1.079 -4.102 1.00 0.00 N ATOM 341 CA GLY A 26 4.456 -2.460 -4.272 1.00 0.00 C ATOM 342 C GLY A 26 3.726 -3.403 -3.337 1.00 0.00 C ATOM 343 O GLY A 26 3.002 -2.965 -2.442 1.00 0.00 O ATOM 0 H GLY A 26 4.071 -0.738 -3.141 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.277 -2.765 -5.303 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.529 -2.539 -4.098 1.00 0.00 H new ATOM 347 N CYS A 27 3.913 -4.702 -3.544 1.00 0.00 N ATOM 348 CA CYS A 27 3.265 -5.711 -2.715 1.00 0.00 C ATOM 349 C CYS A 27 4.229 -6.251 -1.662 1.00 0.00 C ATOM 350 O CYS A 27 5.442 -6.076 -1.771 1.00 0.00 O ATOM 351 CB CYS A 27 2.745 -6.858 -3.583 1.00 0.00 C ATOM 352 SG CYS A 27 2.513 -8.425 -2.683 1.00 0.00 S ATOM 0 H CYS A 27 4.509 -5.081 -4.280 1.00 0.00 H new ATOM 0 HA CYS A 27 2.424 -5.241 -2.205 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.794 -6.562 -4.026 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.442 -7.023 -4.404 1.00 0.00 H new ATOM 0 HG CYS A 27 1.341 -8.915 -2.960 1.00 0.00 H new ATOM 357 N GLU A 28 3.679 -6.907 -0.645 1.00 0.00 N ATOM 358 CA GLU A 28 4.491 -7.472 0.427 1.00 0.00 C ATOM 359 C GLU A 28 4.585 -8.989 0.296 1.00 0.00 C ATOM 360 O GLU A 28 5.636 -9.580 0.545 1.00 0.00 O ATOM 361 CB GLU A 28 3.903 -7.102 1.790 1.00 0.00 C ATOM 362 CG GLU A 28 4.649 -7.719 2.962 1.00 0.00 C ATOM 363 CD GLU A 28 6.145 -7.481 2.891 1.00 0.00 C ATOM 364 OE1 GLU A 28 6.821 -8.180 2.108 1.00 0.00 O ATOM 365 OE2 GLU A 28 6.639 -6.595 3.620 1.00 0.00 O ATOM 0 H GLU A 28 2.676 -7.060 -0.541 1.00 0.00 H new ATOM 0 HA GLU A 28 5.495 -7.055 0.347 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.909 -6.017 1.897 1.00 0.00 H new ATOM 0 HB3 GLU A 28 2.861 -7.420 1.825 1.00 0.00 H new ATOM 0 HG2 GLU A 28 4.263 -7.304 3.893 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.456 -8.792 2.987 1.00 0.00 H new ATOM 372 N MET A 29 3.479 -9.613 -0.096 1.00 0.00 N ATOM 373 CA MET A 29 3.437 -11.062 -0.261 1.00 0.00 C ATOM 374 C MET A 29 4.254 -11.495 -1.474 1.00 0.00 C ATOM 375 O MET A 29 5.371 -11.996 -1.336 1.00 0.00 O ATOM 376 CB MET A 29 1.991 -11.538 -0.409 1.00 0.00 C ATOM 377 CG MET A 29 1.198 -11.485 0.887 1.00 0.00 C ATOM 378 SD MET A 29 1.383 -12.981 1.876 1.00 0.00 S ATOM 379 CE MET A 29 1.519 -12.285 3.520 1.00 0.00 C ATOM 0 H MET A 29 2.601 -9.139 -0.305 1.00 0.00 H new ATOM 0 HA MET A 29 3.872 -11.517 0.629 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.490 -10.924 -1.157 1.00 0.00 H new ATOM 0 HB3 MET A 29 1.991 -12.561 -0.784 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.523 -10.625 1.472 1.00 0.00 H new ATOM 0 HG3 MET A 29 0.143 -11.334 0.657 1.00 0.00 H new ATOM 0 HE1 MET A 29 1.639 -13.089 4.247 1.00 0.00 H new ATOM 0 HE2 MET A 29 2.384 -11.623 3.565 1.00 0.00 H new ATOM 0 HE3 MET A 29 0.617 -11.719 3.751 1.00 0.00 H new ATOM 389 N CYS A 30 3.691 -11.300 -2.661 1.00 0.00 N ATOM 390 CA CYS A 30 4.367 -11.671 -3.899 1.00 0.00 C ATOM 391 C CYS A 30 5.156 -10.492 -4.462 1.00 0.00 C ATOM 392 O CYS A 30 5.540 -10.492 -5.632 1.00 0.00 O ATOM 393 CB CYS A 30 3.350 -12.159 -4.933 1.00 0.00 C ATOM 394 SG CYS A 30 2.191 -10.874 -5.500 1.00 0.00 S ATOM 0 H CYS A 30 2.768 -10.887 -2.792 1.00 0.00 H new ATOM 0 HA CYS A 30 5.064 -12.479 -3.676 1.00 0.00 H new ATOM 0 HB2 CYS A 30 3.886 -12.555 -5.795 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.780 -12.984 -4.505 1.00 0.00 H new ATOM 0 HG CYS A 30 2.205 -9.878 -4.664 1.00 0.00 H new ATOM 399 N CYS A 31 5.394 -9.491 -3.622 1.00 0.00 N ATOM 400 CA CYS A 31 6.136 -8.306 -4.036 1.00 0.00 C ATOM 401 C CYS A 31 5.801 -7.929 -5.475 1.00 0.00 C ATOM 402 O CYS A 31 6.635 -7.376 -6.193 1.00 0.00 O ATOM 403 CB CYS A 31 7.640 -8.546 -3.895 1.00 0.00 C ATOM 404 SG CYS A 31 8.258 -8.387 -2.204 1.00 0.00 S ATOM 0 H CYS A 31 5.084 -9.476 -2.650 1.00 0.00 H new ATOM 0 HA CYS A 31 5.845 -7.480 -3.387 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.874 -9.545 -4.263 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.171 -7.839 -4.532 1.00 0.00 H new ATOM 0 HG CYS A 31 9.539 -8.610 -2.187 1.00 0.00 H new ATOM 410 N ARG A 32 4.577 -8.235 -5.892 1.00 0.00 N ATOM 411 CA ARG A 32 4.133 -7.931 -7.247 1.00 0.00 C ATOM 412 C ARG A 32 3.825 -6.444 -7.398 1.00 0.00 C ATOM 413 O ARG A 32 2.936 -5.914 -6.734 1.00 0.00 O ATOM 414 CB ARG A 32 2.893 -8.757 -7.597 1.00 0.00 C ATOM 415 CG ARG A 32 2.244 -8.354 -8.911 1.00 0.00 C ATOM 416 CD ARG A 32 1.540 -9.530 -9.568 1.00 0.00 C ATOM 417 NE ARG A 32 1.072 -9.206 -10.914 1.00 0.00 N ATOM 418 CZ ARG A 32 0.820 -10.120 -11.844 1.00 0.00 C ATOM 419 NH1 ARG A 32 0.988 -11.407 -11.576 1.00 0.00 N ATOM 420 NH2 ARG A 32 0.397 -9.746 -13.045 1.00 0.00 N ATOM 0 H ARG A 32 3.875 -8.693 -5.311 1.00 0.00 H new ATOM 0 HA ARG A 32 4.940 -8.189 -7.933 1.00 0.00 H new ATOM 0 HB2 ARG A 32 3.170 -9.810 -7.646 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.162 -8.657 -6.795 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.527 -7.552 -8.733 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.003 -7.959 -9.587 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.221 -10.380 -9.616 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.693 -9.835 -8.953 1.00 0.00 H new ATOM 0 HE ARG A 32 0.931 -8.224 -11.152 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.312 -11.698 -10.653 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.794 -12.107 -12.292 1.00 0.00 H new ATOM 0 HH21 ARG A 32 0.265 -8.756 -13.254 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.204 -10.448 -13.759 1.00 0.00 H new ATOM 434 N ALA A 33 4.568 -5.778 -8.276 1.00 0.00 N ATOM 435 CA ALA A 33 4.374 -4.353 -8.515 1.00 0.00 C ATOM 436 C ALA A 33 2.892 -4.000 -8.556 1.00 0.00 C ATOM 437 O ALA A 33 2.063 -4.809 -8.975 1.00 0.00 O ATOM 438 CB ALA A 33 5.054 -3.939 -9.812 1.00 0.00 C ATOM 0 H ALA A 33 5.309 -6.202 -8.833 1.00 0.00 H new ATOM 0 HA ALA A 33 4.828 -3.806 -7.689 1.00 0.00 H new ATOM 0 HB1 ALA A 33 4.901 -2.873 -9.979 1.00 0.00 H new ATOM 0 HB2 ALA A 33 6.122 -4.147 -9.745 1.00 0.00 H new ATOM 0 HB3 ALA A 33 4.626 -4.501 -10.642 1.00 0.00 H new ATOM 444 N ARG A 34 2.564 -2.789 -8.118 1.00 0.00 N ATOM 445 CA ARG A 34 1.180 -2.331 -8.103 1.00 0.00 C ATOM 446 C ARG A 34 0.676 -2.078 -9.521 1.00 0.00 C ATOM 447 O ARG A 34 1.369 -1.501 -10.359 1.00 0.00 O ATOM 448 CB ARG A 34 1.052 -1.054 -7.270 1.00 0.00 C ATOM 449 CG ARG A 34 -0.346 -0.460 -7.277 1.00 0.00 C ATOM 450 CD ARG A 34 -0.365 0.929 -6.658 1.00 0.00 C ATOM 451 NE ARG A 34 -0.085 1.971 -7.643 1.00 0.00 N ATOM 452 CZ ARG A 34 0.336 3.190 -7.324 1.00 0.00 C ATOM 453 NH1 ARG A 34 0.525 3.518 -6.053 1.00 0.00 N ATOM 454 NH2 ARG A 34 0.568 4.083 -8.277 1.00 0.00 N ATOM 0 H ARG A 34 3.238 -2.107 -7.769 1.00 0.00 H new ATOM 0 HA ARG A 34 0.569 -3.114 -7.652 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.340 -1.271 -6.241 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.755 -0.312 -7.648 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.715 -0.408 -8.301 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -1.023 -1.114 -6.727 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.340 1.111 -6.205 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.373 0.979 -5.857 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.220 1.751 -8.630 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.347 2.834 -5.318 1.00 0.00 H new ATOM 0 HH12 ARG A 34 0.848 4.455 -5.811 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.423 3.834 -9.255 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.891 5.019 -8.031 1.00 0.00 H new ATOM 468 N PRO A 35 -0.560 -2.520 -9.797 1.00 0.00 N ATOM 469 CA PRO A 35 -1.184 -2.353 -11.113 1.00 0.00 C ATOM 470 C PRO A 35 -1.533 -0.898 -11.409 1.00 0.00 C ATOM 471 O PRO A 35 -2.119 -0.209 -10.575 1.00 0.00 O ATOM 472 CB PRO A 35 -2.457 -3.198 -11.011 1.00 0.00 C ATOM 473 CG PRO A 35 -2.769 -3.238 -9.555 1.00 0.00 C ATOM 474 CD PRO A 35 -1.443 -3.216 -8.847 1.00 0.00 C ATOM 0 HA PRO A 35 -0.518 -2.655 -11.921 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -3.274 -2.753 -11.579 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -2.300 -4.200 -11.410 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -3.381 -2.385 -9.263 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -3.332 -4.136 -9.301 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -1.505 -2.688 -7.895 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -1.086 -4.223 -8.631 1.00 0.00 H new