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 -133:sc= -1.01 USER MOD Set 1.2: A 16 CYS SG : rot -61:sc= -5.37! USER MOD Set 1.3: A 27 CYS SG : rot 128:sc= -2.15! USER MOD Set 1.4: A 30 CYS SG : rot -14:sc= -2.64 USER MOD Single : A 12 GLN : amide:sc= -2.38! C(o=-2.4!,f=-9.3!) USER MOD Single : A 17 THR OG1 : rot 14:sc= 0.641 USER MOD Single : A 20 ASN : amide:sc= -3.6 X(o=-3.6,f=-4!) 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= -0.0323 USER MOD ----------------------------------------------------------------- ATOM 80 N VAL A 9 -9.445 0.427 2.510 1.00 0.00 N ATOM 81 CA VAL A 9 -8.531 1.187 1.665 1.00 0.00 C ATOM 82 C VAL A 9 -7.402 0.305 1.143 1.00 0.00 C ATOM 83 O VAL A 9 -7.325 -0.879 1.468 1.00 0.00 O ATOM 84 CB VAL A 9 -7.925 2.381 2.425 1.00 0.00 C ATOM 85 CG1 VAL A 9 -8.789 3.620 2.250 1.00 0.00 C ATOM 86 CG2 VAL A 9 -7.756 2.043 3.899 1.00 0.00 C ATOM 0 HA VAL A 9 -9.115 1.560 0.824 1.00 0.00 H new ATOM 0 HB VAL A 9 -6.940 2.593 2.008 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -8.345 4.453 2.794 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.854 3.872 1.191 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -9.788 3.425 2.639 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -7.326 2.898 4.421 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.728 1.804 4.331 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.093 1.184 4.002 1.00 0.00 H new ATOM 96 N GLY A 10 -6.528 0.890 0.331 1.00 0.00 N ATOM 97 CA GLY A 10 -5.414 0.143 -0.223 1.00 0.00 C ATOM 98 C GLY A 10 -5.773 -0.559 -1.517 1.00 0.00 C ATOM 99 O GLY A 10 -6.946 -0.822 -1.783 1.00 0.00 O ATOM 0 H GLY A 10 -6.571 1.869 0.047 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.579 0.820 -0.400 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.077 -0.595 0.505 1.00 0.00 H new ATOM 103 N TRP A 11 -4.763 -0.862 -2.324 1.00 0.00 N ATOM 104 CA TRP A 11 -4.979 -1.537 -3.599 1.00 0.00 C ATOM 105 C TRP A 11 -4.721 -3.035 -3.472 1.00 0.00 C ATOM 106 O TRP A 11 -3.598 -3.459 -3.201 1.00 0.00 O ATOM 107 CB TRP A 11 -4.071 -0.940 -4.675 1.00 0.00 C ATOM 108 CG TRP A 11 -2.626 -0.903 -4.281 1.00 0.00 C ATOM 109 CD1 TRP A 11 -1.979 0.109 -3.631 1.00 0.00 C ATOM 110 CD2 TRP A 11 -1.648 -1.923 -4.512 1.00 0.00 C ATOM 111 NE1 TRP A 11 -0.658 -0.220 -3.444 1.00 0.00 N ATOM 112 CE2 TRP A 11 -0.430 -1.462 -3.976 1.00 0.00 C ATOM 113 CE3 TRP A 11 -1.683 -3.181 -5.119 1.00 0.00 C ATOM 114 CZ2 TRP A 11 0.740 -2.215 -4.030 1.00 0.00 C ATOM 115 CZ3 TRP A 11 -0.521 -3.927 -5.172 1.00 0.00 C ATOM 116 CH2 TRP A 11 0.677 -3.443 -4.630 1.00 0.00 C ATOM 0 H TRP A 11 -3.786 -0.651 -2.119 1.00 0.00 H new ATOM 0 HA TRP A 11 -6.019 -1.390 -3.889 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -4.175 -1.521 -5.591 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -4.405 0.073 -4.900 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -2.438 1.033 -3.311 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.039 0.365 -2.984 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -2.602 -3.563 -5.539 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 1.664 -1.843 -3.613 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -0.537 -4.900 -5.640 1.00 0.00 H new ATOM 0 HH2 TRP A 11 1.568 -4.051 -4.687 1.00 0.00 H new ATOM 127 N GLN A 12 -5.767 -3.830 -3.671 1.00 0.00 N ATOM 128 CA GLN A 12 -5.652 -5.280 -3.579 1.00 0.00 C ATOM 129 C GLN A 12 -4.743 -5.825 -4.675 1.00 0.00 C ATOM 130 O GLN A 12 -5.066 -5.747 -5.861 1.00 0.00 O ATOM 131 CB GLN A 12 -7.034 -5.930 -3.676 1.00 0.00 C ATOM 132 CG GLN A 12 -7.185 -7.170 -2.810 1.00 0.00 C ATOM 133 CD GLN A 12 -8.622 -7.421 -2.396 1.00 0.00 C ATOM 134 OE1 GLN A 12 -9.035 -7.056 -1.295 1.00 0.00 O ATOM 135 NE2 GLN A 12 -9.392 -8.047 -3.278 1.00 0.00 N ATOM 0 H GLN A 12 -6.703 -3.494 -3.897 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.211 -5.523 -2.612 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -7.791 -5.201 -3.387 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.229 -6.196 -4.715 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.811 -8.037 -3.355 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.567 -7.063 -1.918 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -9.008 -8.332 -4.179 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -10.368 -8.243 -3.055 1.00 0.00 H new ATOM 144 N CYS A 13 -3.604 -6.378 -4.272 1.00 0.00 N ATOM 145 CA CYS A 13 -2.646 -6.936 -5.219 1.00 0.00 C ATOM 146 C CYS A 13 -3.361 -7.719 -6.317 1.00 0.00 C ATOM 147 O CYS A 13 -4.176 -8.603 -6.053 1.00 0.00 O ATOM 148 CB CYS A 13 -1.651 -7.844 -4.495 1.00 0.00 C ATOM 149 SG CYS A 13 -0.017 -7.944 -5.295 1.00 0.00 S ATOM 0 H CYS A 13 -3.322 -6.452 -3.295 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.104 -6.110 -5.680 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.523 -7.483 -3.474 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.073 -8.847 -4.428 1.00 0.00 H new ATOM 0 HG CYS A 13 0.357 -9.187 -5.365 1.00 0.00 H new ATOM 154 N PRO A 14 -3.048 -7.388 -7.579 1.00 0.00 N ATOM 155 CA PRO A 14 -3.647 -8.048 -8.742 1.00 0.00 C ATOM 156 C PRO A 14 -3.174 -9.489 -8.899 1.00 0.00 C ATOM 157 O PRO A 14 -3.498 -10.156 -9.880 1.00 0.00 O ATOM 158 CB PRO A 14 -3.167 -7.196 -9.920 1.00 0.00 C ATOM 159 CG PRO A 14 -1.903 -6.568 -9.442 1.00 0.00 C ATOM 160 CD PRO A 14 -2.084 -6.344 -7.966 1.00 0.00 C ATOM 0 HA PRO A 14 -4.732 -8.113 -8.659 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.995 -7.807 -10.806 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -3.906 -6.442 -10.191 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -1.048 -7.215 -9.636 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.715 -5.627 -9.959 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.143 -6.446 -7.426 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.467 -5.345 -7.755 1.00 0.00 H new ATOM 168 N GLY A 15 -2.404 -9.964 -7.924 1.00 0.00 N ATOM 169 CA GLY A 15 -1.899 -11.323 -7.973 1.00 0.00 C ATOM 170 C GLY A 15 -2.222 -12.108 -6.717 1.00 0.00 C ATOM 171 O GLY A 15 -2.700 -13.240 -6.789 1.00 0.00 O ATOM 0 H GLY A 15 -2.121 -9.431 -7.101 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.324 -11.834 -8.837 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.819 -11.301 -8.116 1.00 0.00 H new ATOM 175 N CYS A 16 -1.959 -11.506 -5.562 1.00 0.00 N ATOM 176 CA CYS A 16 -2.223 -12.156 -4.283 1.00 0.00 C ATOM 177 C CYS A 16 -3.364 -11.462 -3.545 1.00 0.00 C ATOM 178 O CYS A 16 -3.683 -11.806 -2.407 1.00 0.00 O ATOM 179 CB CYS A 16 -0.962 -12.151 -3.416 1.00 0.00 C ATOM 180 SG CYS A 16 -0.521 -10.512 -2.754 1.00 0.00 S ATOM 0 H CYS A 16 -1.563 -10.569 -5.485 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.516 -13.187 -4.481 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.103 -12.841 -2.584 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.127 -12.529 -4.006 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.280 -9.697 -3.738 1.00 0.00 H new ATOM 185 N THR A 17 -3.977 -10.482 -4.202 1.00 0.00 N ATOM 186 CA THR A 17 -5.081 -9.738 -3.610 1.00 0.00 C ATOM 187 C THR A 17 -4.751 -9.303 -2.187 1.00 0.00 C ATOM 188 O THR A 17 -5.611 -9.319 -1.306 1.00 0.00 O ATOM 189 CB THR A 17 -6.375 -10.574 -3.591 1.00 0.00 C ATOM 190 OG1 THR A 17 -6.180 -11.761 -2.814 1.00 0.00 O ATOM 191 CG2 THR A 17 -6.797 -10.950 -5.004 1.00 0.00 C ATOM 0 H THR A 17 -3.727 -10.185 -5.145 1.00 0.00 H new ATOM 0 HA THR A 17 -5.235 -8.855 -4.230 1.00 0.00 H new ATOM 0 HB THR A 17 -7.164 -9.972 -3.141 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.353 -11.679 -2.294 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.713 -11.540 -4.965 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.973 -10.044 -5.584 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.008 -11.536 -5.476 1.00 0.00 H new ATOM 199 N PHE A 18 -3.499 -8.912 -1.969 1.00 0.00 N ATOM 200 CA PHE A 18 -3.055 -8.472 -0.651 1.00 0.00 C ATOM 201 C PHE A 18 -3.246 -6.967 -0.488 1.00 0.00 C ATOM 202 O PHE A 18 -2.338 -6.182 -0.760 1.00 0.00 O ATOM 203 CB PHE A 18 -1.584 -8.837 -0.438 1.00 0.00 C ATOM 204 CG PHE A 18 -1.013 -8.297 0.842 1.00 0.00 C ATOM 205 CD1 PHE A 18 -1.387 -8.833 2.064 1.00 0.00 C ATOM 206 CD2 PHE A 18 -0.101 -7.253 0.823 1.00 0.00 C ATOM 207 CE1 PHE A 18 -0.862 -8.339 3.243 1.00 0.00 C ATOM 208 CE2 PHE A 18 0.427 -6.755 2.000 1.00 0.00 C ATOM 209 CZ PHE A 18 0.045 -7.298 3.211 1.00 0.00 C ATOM 0 H PHE A 18 -2.775 -8.891 -2.687 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.661 -8.981 0.099 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -1.483 -9.922 -0.443 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -0.999 -8.459 -1.276 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.097 -9.646 2.095 1.00 0.00 H new ATOM 0 HD2 PHE A 18 0.200 -6.824 -0.121 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -1.161 -8.767 4.189 1.00 0.00 H new ATOM 0 HE2 PHE A 18 1.138 -5.942 1.972 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.455 -6.909 4.131 1.00 0.00 H new ATOM 219 N ILE A 19 -4.434 -6.573 -0.041 1.00 0.00 N ATOM 220 CA ILE A 19 -4.745 -5.163 0.159 1.00 0.00 C ATOM 221 C ILE A 19 -3.514 -4.389 0.617 1.00 0.00 C ATOM 222 O ILE A 19 -3.214 -4.329 1.809 1.00 0.00 O ATOM 223 CB ILE A 19 -5.870 -4.977 1.194 1.00 0.00 C ATOM 224 CG1 ILE A 19 -7.194 -5.509 0.643 1.00 0.00 C ATOM 225 CG2 ILE A 19 -6.001 -3.510 1.576 1.00 0.00 C ATOM 226 CD1 ILE A 19 -7.784 -4.646 -0.451 1.00 0.00 C ATOM 0 H ILE A 19 -5.196 -7.210 0.189 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.079 -4.773 -0.802 1.00 0.00 H new ATOM 0 HB ILE A 19 -5.617 -5.545 2.089 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -7.039 -6.516 0.256 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -7.912 -5.588 1.459 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -6.800 -3.395 2.308 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -5.062 -3.161 2.006 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -6.235 -2.922 0.688 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -8.721 -5.084 -0.794 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -7.972 -3.645 -0.063 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.085 -4.587 -1.285 1.00 0.00 H new ATOM 238 N ASN A 20 -2.806 -3.794 -0.338 1.00 0.00 N ATOM 239 CA ASN A 20 -1.608 -3.022 -0.032 1.00 0.00 C ATOM 240 C ASN A 20 -1.941 -1.541 0.125 1.00 0.00 C ATOM 241 O ASN A 20 -2.625 -0.954 -0.714 1.00 0.00 O ATOM 242 CB ASN A 20 -0.562 -3.206 -1.133 1.00 0.00 C ATOM 243 CG ASN A 20 0.167 -4.532 -1.022 1.00 0.00 C ATOM 244 OD1 ASN A 20 0.936 -4.753 -0.086 1.00 0.00 O ATOM 245 ND2 ASN A 20 -0.072 -5.420 -1.980 1.00 0.00 N ATOM 0 H ASN A 20 -3.042 -3.832 -1.330 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.202 -3.388 0.911 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.048 -3.142 -2.107 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.161 -2.392 -1.083 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.390 -6.329 -1.959 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.717 -5.193 -2.736 1.00 0.00 H new ATOM 252 N LYS A 21 -1.452 -0.942 1.206 1.00 0.00 N ATOM 253 CA LYS A 21 -1.695 0.471 1.474 1.00 0.00 C ATOM 254 C LYS A 21 -1.613 1.290 0.190 1.00 0.00 C ATOM 255 O LYS A 21 -0.868 0.966 -0.736 1.00 0.00 O ATOM 256 CB LYS A 21 -0.684 0.999 2.494 1.00 0.00 C ATOM 257 CG LYS A 21 -0.850 0.401 3.880 1.00 0.00 C ATOM 258 CD LYS A 21 0.159 0.976 4.860 1.00 0.00 C ATOM 259 CE LYS A 21 -0.216 0.655 6.299 1.00 0.00 C ATOM 260 NZ LYS A 21 0.980 0.604 7.185 1.00 0.00 N ATOM 0 H LYS A 21 -0.885 -1.413 1.911 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.700 0.570 1.884 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.324 0.790 2.136 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.780 2.083 2.561 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.860 0.593 4.242 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.731 -0.681 3.827 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.149 0.574 4.643 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.218 2.057 4.731 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.911 1.408 6.670 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.735 -0.303 6.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.683 0.383 8.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 1.632 -0.132 6.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.462 1.526 7.172 1.00 0.00 H new ATOM 274 N PRO A 22 -2.394 2.379 0.131 1.00 0.00 N ATOM 275 CA PRO A 22 -2.425 3.268 -1.034 1.00 0.00 C ATOM 276 C PRO A 22 -1.135 4.065 -1.190 1.00 0.00 C ATOM 277 O PRO A 22 -0.931 4.747 -2.195 1.00 0.00 O ATOM 278 CB PRO A 22 -3.599 4.204 -0.735 1.00 0.00 C ATOM 279 CG PRO A 22 -3.714 4.203 0.751 1.00 0.00 C ATOM 280 CD PRO A 22 -3.306 2.826 1.197 1.00 0.00 C ATOM 0 HA PRO A 22 -2.531 2.714 -1.967 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.413 5.208 -1.117 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.517 3.850 -1.204 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.070 4.963 1.193 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.734 4.428 1.064 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.810 2.848 2.167 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.166 2.164 1.294 1.00 0.00 H new ATOM 288 N THR A 23 -0.264 3.975 -0.189 1.00 0.00 N ATOM 289 CA THR A 23 1.007 4.688 -0.215 1.00 0.00 C ATOM 290 C THR A 23 2.133 3.787 -0.709 1.00 0.00 C ATOM 291 O THR A 23 3.165 4.268 -1.177 1.00 0.00 O ATOM 292 CB THR A 23 1.374 5.232 1.178 1.00 0.00 C ATOM 293 OG1 THR A 23 1.478 4.153 2.114 1.00 0.00 O ATOM 294 CG2 THR A 23 0.332 6.230 1.661 1.00 0.00 C ATOM 0 H THR A 23 -0.416 3.415 0.650 1.00 0.00 H new ATOM 0 HA THR A 23 0.886 5.524 -0.903 1.00 0.00 H new ATOM 0 HB THR A 23 2.335 5.741 1.103 1.00 0.00 H new ATOM 0 HG1 THR A 23 1.713 4.507 2.997 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.613 6.601 2.647 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.276 7.065 0.962 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.640 5.741 1.720 1.00 0.00 H new ATOM 302 N ARG A 24 1.928 2.478 -0.602 1.00 0.00 N ATOM 303 CA ARG A 24 2.927 1.510 -1.037 1.00 0.00 C ATOM 304 C ARG A 24 2.565 0.933 -2.403 1.00 0.00 C ATOM 305 O ARG A 24 1.718 0.048 -2.525 1.00 0.00 O ATOM 306 CB ARG A 24 3.056 0.382 -0.012 1.00 0.00 C ATOM 307 CG ARG A 24 4.349 -0.407 -0.134 1.00 0.00 C ATOM 308 CD ARG A 24 4.213 -1.797 0.467 1.00 0.00 C ATOM 309 NE ARG A 24 4.553 -1.816 1.887 1.00 0.00 N ATOM 310 CZ ARG A 24 4.964 -2.903 2.530 1.00 0.00 C ATOM 311 NH1 ARG A 24 5.086 -4.054 1.883 1.00 0.00 N ATOM 312 NH2 ARG A 24 5.255 -2.840 3.823 1.00 0.00 N ATOM 0 H ARG A 24 1.079 2.064 -0.218 1.00 0.00 H new ATOM 0 HA ARG A 24 3.884 2.025 -1.121 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.991 0.805 0.991 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.213 -0.299 -0.126 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.628 -0.489 -1.184 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.153 0.131 0.368 1.00 0.00 H new ATOM 0 HD2 ARG A 24 3.190 -2.151 0.335 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.862 -2.489 -0.070 1.00 0.00 H new ATOM 0 HE ARG A 24 4.470 -0.947 2.414 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.864 -4.106 0.889 1.00 0.00 H new ATOM 0 HH12 ARG A 24 5.402 -4.887 2.379 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.163 -1.956 4.324 1.00 0.00 H new ATOM 0 HH22 ARG A 24 5.571 -3.675 4.316 1.00 0.00 H new ATOM 326 N PRO A 25 3.221 1.445 -3.455 1.00 0.00 N ATOM 327 CA PRO A 25 2.986 0.995 -4.830 1.00 0.00 C ATOM 328 C PRO A 25 3.500 -0.420 -5.073 1.00 0.00 C ATOM 329 O PRO A 25 3.448 -0.926 -6.193 1.00 0.00 O ATOM 330 CB PRO A 25 3.773 2.002 -5.672 1.00 0.00 C ATOM 331 CG PRO A 25 4.841 2.504 -4.763 1.00 0.00 C ATOM 332 CD PRO A 25 4.244 2.501 -3.382 1.00 0.00 C ATOM 0 HA PRO A 25 1.923 0.956 -5.070 1.00 0.00 H new ATOM 0 HB2 PRO A 25 4.197 1.531 -6.559 1.00 0.00 H new ATOM 0 HB3 PRO A 25 3.134 2.814 -6.018 1.00 0.00 H new ATOM 0 HG2 PRO A 25 5.724 1.866 -4.808 1.00 0.00 H new ATOM 0 HG3 PRO A 25 5.158 3.507 -5.049 1.00 0.00 H new ATOM 0 HD2 PRO A 25 4.993 2.283 -2.621 1.00 0.00 H new ATOM 0 HD3 PRO A 25 3.807 3.467 -3.131 1.00 0.00 H new ATOM 340 N GLY A 26 3.997 -1.055 -4.015 1.00 0.00 N ATOM 341 CA GLY A 26 4.513 -2.406 -4.135 1.00 0.00 C ATOM 342 C GLY A 26 3.808 -3.380 -3.213 1.00 0.00 C ATOM 343 O GLY A 26 3.181 -2.976 -2.233 1.00 0.00 O ATOM 0 H GLY A 26 4.051 -0.657 -3.077 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.404 -2.743 -5.166 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.580 -2.405 -3.911 1.00 0.00 H new ATOM 347 N CYS A 27 3.908 -4.667 -3.527 1.00 0.00 N ATOM 348 CA CYS A 27 3.273 -5.703 -2.721 1.00 0.00 C ATOM 349 C CYS A 27 4.249 -6.267 -1.692 1.00 0.00 C ATOM 350 O CYS A 27 5.461 -6.099 -1.817 1.00 0.00 O ATOM 351 CB CYS A 27 2.752 -6.828 -3.617 1.00 0.00 C ATOM 352 SG CYS A 27 2.565 -8.429 -2.768 1.00 0.00 S ATOM 0 H CYS A 27 4.423 -5.018 -4.334 1.00 0.00 H new ATOM 0 HA CYS A 27 2.434 -5.252 -2.191 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.787 -6.532 -4.029 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.433 -6.953 -4.459 1.00 0.00 H new ATOM 0 HG CYS A 27 1.364 -8.886 -2.963 1.00 0.00 H new ATOM 357 N GLU A 28 3.710 -6.936 -0.678 1.00 0.00 N ATOM 358 CA GLU A 28 4.534 -7.524 0.372 1.00 0.00 C ATOM 359 C GLU A 28 4.606 -9.041 0.221 1.00 0.00 C ATOM 360 O GLU A 28 5.665 -9.643 0.395 1.00 0.00 O ATOM 361 CB GLU A 28 3.977 -7.164 1.750 1.00 0.00 C ATOM 362 CG GLU A 28 4.729 -7.813 2.900 1.00 0.00 C ATOM 363 CD GLU A 28 4.382 -7.202 4.243 1.00 0.00 C ATOM 364 OE1 GLU A 28 4.468 -5.963 4.373 1.00 0.00 O ATOM 365 OE2 GLU A 28 4.023 -7.964 5.166 1.00 0.00 O ATOM 0 H GLU A 28 2.708 -7.084 -0.561 1.00 0.00 H new ATOM 0 HA GLU A 28 5.541 -7.118 0.278 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.007 -6.081 1.873 1.00 0.00 H new ATOM 0 HB3 GLU A 28 2.930 -7.462 1.798 1.00 0.00 H new ATOM 0 HG2 GLU A 28 4.503 -8.879 2.921 1.00 0.00 H new ATOM 0 HG3 GLU A 28 5.801 -7.718 2.728 1.00 0.00 H new ATOM 372 N MET A 29 3.471 -9.652 -0.103 1.00 0.00 N ATOM 373 CA MET A 29 3.406 -11.099 -0.278 1.00 0.00 C ATOM 374 C MET A 29 4.209 -11.536 -1.499 1.00 0.00 C ATOM 375 O MET A 29 5.319 -12.053 -1.371 1.00 0.00 O ATOM 376 CB MET A 29 1.951 -11.551 -0.422 1.00 0.00 C ATOM 377 CG MET A 29 1.178 -11.537 0.887 1.00 0.00 C ATOM 378 SD MET A 29 1.355 -13.072 1.816 1.00 0.00 S ATOM 379 CE MET A 29 0.638 -12.602 3.388 1.00 0.00 C ATOM 0 H MET A 29 2.585 -9.169 -0.250 1.00 0.00 H new ATOM 0 HA MET A 29 3.839 -11.567 0.606 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.447 -10.903 -1.139 1.00 0.00 H new ATOM 0 HB3 MET A 29 1.932 -12.559 -0.835 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.524 -10.704 1.500 1.00 0.00 H new ATOM 0 HG3 MET A 29 0.122 -11.363 0.679 1.00 0.00 H new ATOM 0 HE1 MET A 29 0.674 -13.450 4.072 1.00 0.00 H new ATOM 0 HE2 MET A 29 1.201 -11.770 3.810 1.00 0.00 H new ATOM 0 HE3 MET A 29 -0.399 -12.300 3.239 1.00 0.00 H new ATOM 389 N CYS A 30 3.641 -11.325 -2.682 1.00 0.00 N ATOM 390 CA CYS A 30 4.304 -11.698 -3.926 1.00 0.00 C ATOM 391 C CYS A 30 5.092 -10.522 -4.495 1.00 0.00 C ATOM 392 O CYS A 30 5.435 -10.506 -5.678 1.00 0.00 O ATOM 393 CB CYS A 30 3.276 -12.181 -4.950 1.00 0.00 C ATOM 394 SG CYS A 30 2.129 -10.886 -5.521 1.00 0.00 S ATOM 0 H CYS A 30 2.723 -10.898 -2.805 1.00 0.00 H new ATOM 0 HA CYS A 30 5.000 -12.509 -3.710 1.00 0.00 H new ATOM 0 HB2 CYS A 30 3.803 -12.591 -5.812 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.699 -12.996 -4.513 1.00 0.00 H new ATOM 0 HG CYS A 30 2.207 -9.857 -4.730 1.00 0.00 H new ATOM 399 N CYS A 31 5.377 -9.541 -3.646 1.00 0.00 N ATOM 400 CA CYS A 31 6.124 -8.360 -4.065 1.00 0.00 C ATOM 401 C CYS A 31 5.802 -7.996 -5.510 1.00 0.00 C ATOM 402 O CYS A 31 6.663 -7.515 -6.247 1.00 0.00 O ATOM 403 CB CYS A 31 7.627 -8.601 -3.910 1.00 0.00 C ATOM 404 SG CYS A 31 8.611 -7.088 -3.814 1.00 0.00 S ATOM 0 H CYS A 31 5.102 -9.540 -2.664 1.00 0.00 H new ATOM 0 HA CYS A 31 5.828 -7.528 -3.426 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.799 -9.191 -3.010 1.00 0.00 H new ATOM 0 HB3 CYS A 31 7.977 -9.197 -4.753 1.00 0.00 H new ATOM 0 HG CYS A 31 9.867 -7.395 -3.682 1.00 0.00 H new ATOM 410 N ARG A 32 4.556 -8.230 -5.910 1.00 0.00 N ATOM 411 CA ARG A 32 4.120 -7.930 -7.268 1.00 0.00 C ATOM 412 C ARG A 32 3.830 -6.440 -7.429 1.00 0.00 C ATOM 413 O ARG A 32 2.879 -5.917 -6.850 1.00 0.00 O ATOM 414 CB ARG A 32 2.873 -8.744 -7.618 1.00 0.00 C ATOM 415 CG ARG A 32 2.259 -8.372 -8.958 1.00 0.00 C ATOM 416 CD ARG A 32 1.458 -9.525 -9.543 1.00 0.00 C ATOM 417 NE ARG A 32 0.855 -9.177 -10.827 1.00 0.00 N ATOM 418 CZ ARG A 32 1.495 -9.265 -11.987 1.00 0.00 C ATOM 419 NH1 ARG A 32 2.751 -9.688 -12.025 1.00 0.00 N ATOM 420 NH2 ARG A 32 0.879 -8.930 -13.113 1.00 0.00 N ATOM 0 H ARG A 32 3.831 -8.627 -5.312 1.00 0.00 H new ATOM 0 HA ARG A 32 4.926 -8.202 -7.950 1.00 0.00 H new ATOM 0 HB2 ARG A 32 3.132 -9.803 -7.628 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.127 -8.605 -6.835 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.612 -7.504 -8.834 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.048 -8.085 -9.654 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.109 -10.390 -9.671 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.676 -9.815 -8.842 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.111 -8.848 -10.833 1.00 0.00 H new ATOM 0 HH11 ARG A 32 3.228 -9.947 -11.162 1.00 0.00 H new ATOM 0 HH12 ARG A 32 3.240 -9.755 -12.918 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -0.087 -8.604 -13.088 1.00 0.00 H new ATOM 0 HH22 ARG A 32 1.372 -8.998 -14.004 1.00 0.00 H new ATOM 434 N ALA A 33 4.658 -5.764 -8.219 1.00 0.00 N ATOM 435 CA ALA A 33 4.490 -4.336 -8.457 1.00 0.00 C ATOM 436 C ALA A 33 3.016 -3.973 -8.599 1.00 0.00 C ATOM 437 O ALA A 33 2.256 -4.671 -9.271 1.00 0.00 O ATOM 438 CB ALA A 33 5.261 -3.914 -9.699 1.00 0.00 C ATOM 0 H ALA A 33 5.451 -6.182 -8.705 1.00 0.00 H new ATOM 0 HA ALA A 33 4.888 -3.800 -7.596 1.00 0.00 H new ATOM 0 HB1 ALA A 33 5.127 -2.845 -9.865 1.00 0.00 H new ATOM 0 HB2 ALA A 33 6.320 -4.129 -9.560 1.00 0.00 H new ATOM 0 HB3 ALA A 33 4.889 -4.465 -10.563 1.00 0.00 H new ATOM 444 N ARG A 34 2.617 -2.877 -7.961 1.00 0.00 N ATOM 445 CA ARG A 34 1.233 -2.422 -8.015 1.00 0.00 C ATOM 446 C ARG A 34 0.797 -2.178 -9.457 1.00 0.00 C ATOM 447 O ARG A 34 1.538 -1.626 -10.270 1.00 0.00 O ATOM 448 CB ARG A 34 1.062 -1.142 -7.195 1.00 0.00 C ATOM 449 CG ARG A 34 -0.341 -0.562 -7.258 1.00 0.00 C ATOM 450 CD ARG A 34 -0.395 0.832 -6.652 1.00 0.00 C ATOM 451 NE ARG A 34 0.331 1.808 -7.459 1.00 0.00 N ATOM 452 CZ ARG A 34 0.805 2.952 -6.979 1.00 0.00 C ATOM 453 NH1 ARG A 34 0.631 3.261 -5.701 1.00 0.00 N ATOM 454 NH2 ARG A 34 1.456 3.790 -7.776 1.00 0.00 N ATOM 0 H ARG A 34 3.233 -2.288 -7.401 1.00 0.00 H new ATOM 0 HA ARG A 34 0.603 -3.204 -7.590 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.314 -1.350 -6.155 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.771 -0.395 -7.551 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.673 -0.522 -8.295 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -1.031 -1.218 -6.727 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.435 1.144 -6.554 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.027 0.807 -5.647 1.00 0.00 H new ATOM 0 HE ARG A 34 0.483 1.600 -8.446 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.132 2.619 -5.085 1.00 0.00 H new ATOM 0 HH12 ARG A 34 0.996 4.140 -5.335 1.00 0.00 H new ATOM 0 HH21 ARG A 34 1.593 3.556 -8.759 1.00 0.00 H new ATOM 0 HH22 ARG A 34 1.819 4.668 -7.405 1.00 0.00 H new ATOM 468 N PRO A 35 -0.435 -2.598 -9.782 1.00 0.00 N ATOM 469 CA PRO A 35 -0.998 -2.435 -11.126 1.00 0.00 C ATOM 470 C PRO A 35 -1.302 -0.977 -11.454 1.00 0.00 C ATOM 471 O PRO A 35 -1.651 -0.193 -10.573 1.00 0.00 O ATOM 472 CB PRO A 35 -2.291 -3.251 -11.070 1.00 0.00 C ATOM 473 CG PRO A 35 -2.667 -3.267 -9.628 1.00 0.00 C ATOM 474 CD PRO A 35 -1.373 -3.263 -8.863 1.00 0.00 C ATOM 0 HA PRO A 35 -0.305 -2.762 -11.901 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -3.073 -2.796 -11.678 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -2.139 -4.261 -11.451 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -3.274 -2.398 -9.373 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -3.259 -4.150 -9.389 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -1.465 -2.722 -7.921 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -1.047 -4.274 -8.619 1.00 0.00 H new