USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=8 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 154:sc= -1.05 USER MOD Set 1.2: A 16 CYS SG : rot -67:sc= -5.06! USER MOD Set 1.3: A 27 CYS SG : rot -175:sc= -2.37! USER MOD Set 1.4: A 30 CYS SG : rot -80:sc= -1.79! USER MOD Single : A 12 GLN : amide:sc= -0.987 K(o=-0.99,f=-4!) USER MOD Single : A 17 THR OG1 : rot 14:sc= 0.709 USER MOD Single : A 20 ASN : amide:sc= -2.79 X(o=-2.8,f=-3.1) 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 168:sc= 0 (180deg=-0.305) USER MOD Single : A 31 CYS SG : rot -5:sc= 0.41 USER MOD ----------------------------------------------------------------- ATOM 80 N VAL A 9 -9.102 0.330 2.769 1.00 0.00 N ATOM 81 CA VAL A 9 -8.231 1.100 1.889 1.00 0.00 C ATOM 82 C VAL A 9 -7.127 0.225 1.305 1.00 0.00 C ATOM 83 O VAL A 9 -7.034 -0.963 1.613 1.00 0.00 O ATOM 84 CB VAL A 9 -7.591 2.288 2.631 1.00 0.00 C ATOM 85 CG1 VAL A 9 -8.465 3.527 2.510 1.00 0.00 C ATOM 86 CG2 VAL A 9 -7.350 1.936 4.091 1.00 0.00 C ATOM 0 HA VAL A 9 -8.855 1.480 1.080 1.00 0.00 H new ATOM 0 HB VAL A 9 -6.628 2.506 2.170 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -7.997 4.356 3.041 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.582 3.789 1.458 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -9.444 3.325 2.944 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -6.897 2.787 4.600 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.299 1.691 4.568 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -6.681 1.078 4.153 1.00 0.00 H new ATOM 96 N GLY A 10 -6.291 0.821 0.460 1.00 0.00 N ATOM 97 CA GLY A 10 -5.204 0.081 -0.153 1.00 0.00 C ATOM 98 C GLY A 10 -5.628 -0.625 -1.426 1.00 0.00 C ATOM 99 O GLY A 10 -6.803 -0.949 -1.602 1.00 0.00 O ATOM 0 H GLY A 10 -6.347 1.803 0.189 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.384 0.764 -0.376 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.823 -0.654 0.557 1.00 0.00 H new ATOM 103 N TRP A 11 -4.671 -0.862 -2.316 1.00 0.00 N ATOM 104 CA TRP A 11 -4.953 -1.532 -3.580 1.00 0.00 C ATOM 105 C TRP A 11 -4.702 -3.032 -3.469 1.00 0.00 C ATOM 106 O TRP A 11 -3.581 -3.464 -3.205 1.00 0.00 O ATOM 107 CB TRP A 11 -4.092 -0.941 -4.697 1.00 0.00 C ATOM 108 CG TRP A 11 -2.633 -0.890 -4.359 1.00 0.00 C ATOM 109 CD1 TRP A 11 -1.967 0.137 -3.752 1.00 0.00 C ATOM 110 CD2 TRP A 11 -1.658 -1.908 -4.611 1.00 0.00 C ATOM 111 NE1 TRP A 11 -0.638 -0.182 -3.611 1.00 0.00 N ATOM 112 CE2 TRP A 11 -0.423 -1.432 -4.129 1.00 0.00 C ATOM 113 CE3 TRP A 11 -1.709 -3.177 -5.194 1.00 0.00 C ATOM 114 CZ2 TRP A 11 0.748 -2.180 -4.215 1.00 0.00 C ATOM 115 CZ3 TRP A 11 -0.546 -3.918 -5.279 1.00 0.00 C ATOM 116 CH2 TRP A 11 0.669 -3.419 -4.791 1.00 0.00 C ATOM 0 H TRP A 11 -3.694 -0.600 -2.186 1.00 0.00 H new ATOM 0 HA TRP A 11 -6.005 -1.375 -3.819 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -4.227 -1.533 -5.602 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -4.441 0.067 -4.920 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -2.419 1.064 -3.430 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.073 0.415 -3.189 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -2.641 -3.571 -5.571 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 1.685 -1.796 -3.840 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -0.574 -4.899 -5.730 1.00 0.00 H new ATOM 0 HH2 TRP A 11 1.560 -4.024 -4.871 1.00 0.00 H new ATOM 127 N GLN A 12 -5.753 -3.820 -3.671 1.00 0.00 N ATOM 128 CA GLN A 12 -5.646 -5.272 -3.593 1.00 0.00 C ATOM 129 C GLN A 12 -4.728 -5.810 -4.686 1.00 0.00 C ATOM 130 O GLN A 12 -5.019 -5.679 -5.875 1.00 0.00 O ATOM 131 CB GLN A 12 -7.029 -5.914 -3.710 1.00 0.00 C ATOM 132 CG GLN A 12 -7.199 -7.154 -2.847 1.00 0.00 C ATOM 133 CD GLN A 12 -8.651 -7.446 -2.525 1.00 0.00 C ATOM 134 OE1 GLN A 12 -9.059 -7.419 -1.363 1.00 0.00 O ATOM 135 NE2 GLN A 12 -9.442 -7.726 -3.554 1.00 0.00 N ATOM 0 H GLN A 12 -6.688 -3.477 -3.890 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.216 -5.528 -2.625 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -7.786 -5.181 -3.431 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.211 -6.179 -4.752 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.765 -8.012 -3.361 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.644 -7.024 -1.918 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -9.062 -7.737 -4.501 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -10.429 -7.930 -3.398 1.00 0.00 H new ATOM 144 N CYS A 13 -3.618 -6.414 -4.275 1.00 0.00 N ATOM 145 CA CYS A 13 -2.656 -6.972 -5.218 1.00 0.00 C ATOM 146 C CYS A 13 -3.366 -7.751 -6.322 1.00 0.00 C ATOM 147 O CYS A 13 -4.168 -8.649 -6.064 1.00 0.00 O ATOM 148 CB CYS A 13 -1.666 -7.883 -4.491 1.00 0.00 C ATOM 149 SG CYS A 13 -0.017 -7.954 -5.262 1.00 0.00 S ATOM 0 H CYS A 13 -3.362 -6.530 -3.294 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.110 -6.146 -5.674 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.560 -7.539 -3.462 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.079 -8.891 -4.449 1.00 0.00 H new ATOM 0 HG CYS A 13 0.871 -8.249 -4.360 1.00 0.00 H new ATOM 154 N PRO A 14 -3.064 -7.402 -7.581 1.00 0.00 N ATOM 155 CA PRO A 14 -3.661 -8.057 -8.749 1.00 0.00 C ATOM 156 C PRO A 14 -3.169 -9.489 -8.925 1.00 0.00 C ATOM 157 O PRO A 14 -3.492 -10.150 -9.911 1.00 0.00 O ATOM 158 CB PRO A 14 -3.198 -7.185 -9.919 1.00 0.00 C ATOM 159 CG PRO A 14 -1.941 -6.545 -9.441 1.00 0.00 C ATOM 160 CD PRO A 14 -2.116 -6.341 -7.962 1.00 0.00 C ATOM 0 HA PRO A 14 -4.745 -8.138 -8.662 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -3.022 -7.783 -10.813 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -3.949 -6.438 -10.177 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -1.078 -7.178 -9.648 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.769 -5.596 -9.948 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.170 -6.437 -7.429 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.510 -5.350 -7.737 1.00 0.00 H new ATOM 168 N GLY A 15 -2.386 -9.964 -7.961 1.00 0.00 N ATOM 169 CA GLY A 15 -1.862 -11.316 -8.028 1.00 0.00 C ATOM 170 C GLY A 15 -2.178 -12.122 -6.784 1.00 0.00 C ATOM 171 O GLY A 15 -2.624 -13.267 -6.874 1.00 0.00 O ATOM 0 H GLY A 15 -2.105 -9.436 -7.134 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.278 -11.821 -8.900 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.782 -11.277 -8.167 1.00 0.00 H new ATOM 175 N CYS A 16 -1.944 -11.527 -5.620 1.00 0.00 N ATOM 176 CA CYS A 16 -2.203 -12.197 -4.352 1.00 0.00 C ATOM 177 C CYS A 16 -3.351 -11.523 -3.605 1.00 0.00 C ATOM 178 O CYS A 16 -3.685 -11.904 -2.482 1.00 0.00 O ATOM 179 CB CYS A 16 -0.944 -12.196 -3.483 1.00 0.00 C ATOM 180 SG CYS A 16 -0.535 -10.570 -2.769 1.00 0.00 S ATOM 0 H CYS A 16 -1.575 -10.581 -5.529 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.487 -13.227 -4.566 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.074 -12.914 -2.673 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.101 -12.540 -4.083 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.202 -9.749 -3.721 1.00 0.00 H new ATOM 185 N THR A 17 -3.952 -10.519 -4.236 1.00 0.00 N ATOM 186 CA THR A 17 -5.061 -9.791 -3.632 1.00 0.00 C ATOM 187 C THR A 17 -4.728 -9.365 -2.207 1.00 0.00 C ATOM 188 O THR A 17 -5.579 -9.415 -1.319 1.00 0.00 O ATOM 189 CB THR A 17 -6.347 -10.639 -3.616 1.00 0.00 C ATOM 190 OG1 THR A 17 -6.139 -11.828 -2.845 1.00 0.00 O ATOM 191 CG2 THR A 17 -6.767 -11.012 -5.029 1.00 0.00 C ATOM 0 H THR A 17 -3.689 -10.191 -5.166 1.00 0.00 H new ATOM 0 HA THR A 17 -5.227 -8.904 -4.243 1.00 0.00 H new ATOM 0 HB THR A 17 -7.142 -10.046 -3.163 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.318 -11.736 -2.317 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.677 -11.611 -4.992 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.952 -10.105 -5.605 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.973 -11.588 -5.504 1.00 0.00 H new ATOM 199 N PHE A 18 -3.485 -8.945 -1.995 1.00 0.00 N ATOM 200 CA PHE A 18 -3.040 -8.510 -0.676 1.00 0.00 C ATOM 201 C PHE A 18 -3.247 -7.009 -0.500 1.00 0.00 C ATOM 202 O PHE A 18 -2.347 -6.212 -0.764 1.00 0.00 O ATOM 203 CB PHE A 18 -1.564 -8.860 -0.472 1.00 0.00 C ATOM 204 CG PHE A 18 -0.983 -8.293 0.791 1.00 0.00 C ATOM 205 CD1 PHE A 18 -1.274 -8.862 2.020 1.00 0.00 C ATOM 206 CD2 PHE A 18 -0.146 -7.189 0.750 1.00 0.00 C ATOM 207 CE1 PHE A 18 -0.741 -8.342 3.185 1.00 0.00 C ATOM 208 CE2 PHE A 18 0.391 -6.666 1.911 1.00 0.00 C ATOM 209 CZ PHE A 18 0.092 -7.242 3.130 1.00 0.00 C ATOM 0 H PHE A 18 -2.768 -8.897 -2.719 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.637 -9.031 0.072 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -1.455 -9.944 -0.458 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -0.991 -8.493 -1.323 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -1.925 -9.722 2.069 1.00 0.00 H new ATOM 0 HD2 PHE A 18 0.089 -6.732 -0.200 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.976 -8.795 4.137 1.00 0.00 H new ATOM 0 HE2 PHE A 18 1.044 -5.807 1.865 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.509 -6.833 4.038 1.00 0.00 H new ATOM 219 N ILE A 19 -4.440 -6.632 -0.053 1.00 0.00 N ATOM 220 CA ILE A 19 -4.767 -5.227 0.159 1.00 0.00 C ATOM 221 C ILE A 19 -3.538 -4.437 0.597 1.00 0.00 C ATOM 222 O ILE A 19 -3.205 -4.392 1.780 1.00 0.00 O ATOM 223 CB ILE A 19 -5.874 -5.060 1.217 1.00 0.00 C ATOM 224 CG1 ILE A 19 -7.191 -5.646 0.705 1.00 0.00 C ATOM 225 CG2 ILE A 19 -6.045 -3.591 1.576 1.00 0.00 C ATOM 226 CD1 ILE A 19 -7.830 -4.827 -0.394 1.00 0.00 C ATOM 0 H ILE A 19 -5.196 -7.279 0.169 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.125 -4.839 -0.794 1.00 0.00 H new ATOM 0 HB ILE A 19 -5.582 -5.602 2.116 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -7.011 -6.656 0.337 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -7.890 -5.730 1.537 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -6.831 -3.488 2.325 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -5.109 -3.203 1.977 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -6.318 -3.028 0.684 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -8.759 -5.302 -0.708 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -8.042 -3.824 -0.024 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.150 -4.764 -1.243 1.00 0.00 H new ATOM 238 N ASN A 20 -2.867 -3.814 -0.367 1.00 0.00 N ATOM 239 CA ASN A 20 -1.675 -3.024 -0.082 1.00 0.00 C ATOM 240 C ASN A 20 -2.033 -1.556 0.128 1.00 0.00 C ATOM 241 O ASN A 20 -2.778 -0.969 -0.657 1.00 0.00 O ATOM 242 CB ASN A 20 -0.665 -3.157 -1.223 1.00 0.00 C ATOM 243 CG ASN A 20 0.144 -4.436 -1.134 1.00 0.00 C ATOM 244 OD1 ASN A 20 1.004 -4.581 -0.264 1.00 0.00 O ATOM 245 ND2 ASN A 20 -0.127 -5.372 -2.036 1.00 0.00 N ATOM 0 H ASN A 20 -3.129 -3.841 -1.352 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.227 -3.405 0.836 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.193 -3.130 -2.176 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.010 -2.302 -1.208 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.386 -6.254 -2.026 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.848 -5.209 -2.739 1.00 0.00 H new ATOM 252 N LYS A 21 -1.496 -0.969 1.192 1.00 0.00 N ATOM 253 CA LYS A 21 -1.756 0.431 1.506 1.00 0.00 C ATOM 254 C LYS A 21 -1.659 1.297 0.254 1.00 0.00 C ATOM 255 O LYS A 21 -0.887 1.018 -0.664 1.00 0.00 O ATOM 256 CB LYS A 21 -0.767 0.931 2.562 1.00 0.00 C ATOM 257 CG LYS A 21 -0.846 0.173 3.876 1.00 0.00 C ATOM 258 CD LYS A 21 -0.154 0.928 4.998 1.00 0.00 C ATOM 259 CE LYS A 21 -0.425 0.288 6.351 1.00 0.00 C ATOM 260 NZ LYS A 21 0.356 -0.966 6.538 1.00 0.00 N ATOM 0 H LYS A 21 -0.878 -1.441 1.852 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.769 0.506 1.901 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.245 0.851 2.166 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.953 1.988 2.750 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.891 0.006 4.139 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.386 -0.808 3.759 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.920 0.951 4.814 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -0.498 1.962 5.008 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.174 0.993 7.143 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -1.489 0.070 6.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.143 -1.371 7.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 0.098 -1.649 5.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.372 -0.755 6.476 1.00 0.00 H new ATOM 274 N PRO A 22 -2.458 2.373 0.214 1.00 0.00 N ATOM 275 CA PRO A 22 -2.478 3.302 -0.920 1.00 0.00 C ATOM 276 C PRO A 22 -1.199 4.127 -1.017 1.00 0.00 C ATOM 277 O PRO A 22 -1.074 4.999 -1.877 1.00 0.00 O ATOM 278 CB PRO A 22 -3.676 4.206 -0.617 1.00 0.00 C ATOM 279 CG PRO A 22 -3.827 4.150 0.864 1.00 0.00 C ATOM 280 CD PRO A 22 -3.403 2.766 1.272 1.00 0.00 C ATOM 0 HA PRO A 22 -2.551 2.779 -1.874 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.499 5.226 -0.959 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.576 3.853 -1.120 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.209 4.906 1.348 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.858 4.345 1.159 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.930 2.764 2.254 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.252 2.085 1.325 1.00 0.00 H new ATOM 288 N THR A 23 -0.251 3.846 -0.129 1.00 0.00 N ATOM 289 CA THR A 23 1.018 4.562 -0.114 1.00 0.00 C ATOM 290 C THR A 23 2.149 3.689 -0.647 1.00 0.00 C ATOM 291 O THR A 23 3.158 4.195 -1.138 1.00 0.00 O ATOM 292 CB THR A 23 1.379 5.037 1.307 1.00 0.00 C ATOM 293 OG1 THR A 23 1.338 3.933 2.217 1.00 0.00 O ATOM 294 CG2 THR A 23 0.421 6.122 1.774 1.00 0.00 C ATOM 0 H THR A 23 -0.338 3.127 0.589 1.00 0.00 H new ATOM 0 HA THR A 23 0.897 5.431 -0.761 1.00 0.00 H new ATOM 0 HB THR A 23 2.387 5.450 1.283 1.00 0.00 H new ATOM 0 HG1 THR A 23 1.570 4.242 3.117 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.695 6.442 2.779 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.476 6.973 1.095 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.596 5.730 1.783 1.00 0.00 H new ATOM 302 N ARG A 24 1.973 2.375 -0.549 1.00 0.00 N ATOM 303 CA ARG A 24 2.979 1.432 -1.022 1.00 0.00 C ATOM 304 C ARG A 24 2.683 0.994 -2.453 1.00 0.00 C ATOM 305 O ARG A 24 1.767 0.213 -2.712 1.00 0.00 O ATOM 306 CB ARG A 24 3.034 0.210 -0.104 1.00 0.00 C ATOM 307 CG ARG A 24 4.312 -0.601 -0.245 1.00 0.00 C ATOM 308 CD ARG A 24 4.099 -2.051 0.161 1.00 0.00 C ATOM 309 NE ARG A 24 5.072 -2.943 -0.466 1.00 0.00 N ATOM 310 CZ ARG A 24 6.335 -3.048 -0.068 1.00 0.00 C ATOM 311 NH1 ARG A 24 6.776 -2.321 0.949 1.00 0.00 N ATOM 312 NH2 ARG A 24 7.159 -3.882 -0.688 1.00 0.00 N ATOM 0 H ARG A 24 1.143 1.940 -0.146 1.00 0.00 H new ATOM 0 HA ARG A 24 3.947 1.933 -1.007 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.935 0.539 0.931 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.180 -0.433 -0.318 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.659 -0.558 -1.277 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.094 -0.160 0.373 1.00 0.00 H new ATOM 0 HD2 ARG A 24 4.173 -2.139 1.245 1.00 0.00 H new ATOM 0 HD3 ARG A 24 3.091 -2.361 -0.116 1.00 0.00 H new ATOM 0 HE ARG A 24 4.765 -3.516 -1.252 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.145 -1.679 1.428 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.746 -2.404 1.252 1.00 0.00 H new ATOM 0 HH21 ARG A 24 6.823 -4.443 -1.471 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.129 -3.962 -0.382 1.00 0.00 H new ATOM 326 N PRO A 25 3.475 1.508 -3.405 1.00 0.00 N ATOM 327 CA PRO A 25 3.318 1.184 -4.826 1.00 0.00 C ATOM 328 C PRO A 25 3.711 -0.256 -5.139 1.00 0.00 C ATOM 329 O PRO A 25 3.705 -0.674 -6.296 1.00 0.00 O ATOM 330 CB PRO A 25 4.270 2.161 -5.521 1.00 0.00 C ATOM 331 CG PRO A 25 5.298 2.483 -4.492 1.00 0.00 C ATOM 332 CD PRO A 25 4.586 2.445 -3.168 1.00 0.00 C ATOM 0 HA PRO A 25 2.282 1.273 -5.152 1.00 0.00 H new ATOM 0 HB2 PRO A 25 4.722 1.712 -6.405 1.00 0.00 H new ATOM 0 HB3 PRO A 25 3.746 3.058 -5.851 1.00 0.00 H new ATOM 0 HG2 PRO A 25 6.114 1.761 -4.517 1.00 0.00 H new ATOM 0 HG3 PRO A 25 5.735 3.465 -4.672 1.00 0.00 H new ATOM 0 HD2 PRO A 25 5.241 2.098 -2.369 1.00 0.00 H new ATOM 0 HD3 PRO A 25 4.225 3.432 -2.878 1.00 0.00 H new ATOM 340 N GLY A 26 4.052 -1.011 -4.100 1.00 0.00 N ATOM 341 CA GLY A 26 4.442 -2.396 -4.285 1.00 0.00 C ATOM 342 C GLY A 26 3.711 -3.336 -3.347 1.00 0.00 C ATOM 343 O GLY A 26 3.002 -2.894 -2.442 1.00 0.00 O ATOM 0 H GLY A 26 4.065 -0.688 -3.133 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.245 -2.691 -5.316 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.516 -2.492 -4.126 1.00 0.00 H new ATOM 347 N CYS A 27 3.880 -4.636 -3.563 1.00 0.00 N ATOM 348 CA CYS A 27 3.229 -5.641 -2.732 1.00 0.00 C ATOM 349 C CYS A 27 4.189 -6.176 -1.673 1.00 0.00 C ATOM 350 O CYS A 27 5.404 -6.014 -1.784 1.00 0.00 O ATOM 351 CB CYS A 27 2.714 -6.793 -3.597 1.00 0.00 C ATOM 352 SG CYS A 27 2.548 -8.374 -2.708 1.00 0.00 S ATOM 0 H CYS A 27 4.463 -5.018 -4.307 1.00 0.00 H new ATOM 0 HA CYS A 27 2.386 -5.169 -2.228 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.744 -6.517 -4.010 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.392 -6.932 -4.439 1.00 0.00 H new ATOM 0 HG CYS A 27 2.213 -9.310 -3.546 1.00 0.00 H new ATOM 357 N GLU A 28 3.634 -6.814 -0.647 1.00 0.00 N ATOM 358 CA GLU A 28 4.441 -7.371 0.432 1.00 0.00 C ATOM 359 C GLU A 28 4.518 -8.891 0.324 1.00 0.00 C ATOM 360 O GLU A 28 5.571 -9.487 0.550 1.00 0.00 O ATOM 361 CB GLU A 28 3.859 -6.975 1.791 1.00 0.00 C ATOM 362 CG GLU A 28 4.688 -7.455 2.971 1.00 0.00 C ATOM 363 CD GLU A 28 4.490 -8.930 3.261 1.00 0.00 C ATOM 364 OE1 GLU A 28 3.323 -9.364 3.359 1.00 0.00 O ATOM 365 OE2 GLU A 28 5.502 -9.650 3.390 1.00 0.00 O ATOM 0 H GLU A 28 2.630 -6.958 -0.541 1.00 0.00 H new ATOM 0 HA GLU A 28 5.449 -6.965 0.344 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.771 -5.890 1.837 1.00 0.00 H new ATOM 0 HB3 GLU A 28 2.851 -7.380 1.877 1.00 0.00 H new ATOM 0 HG2 GLU A 28 5.743 -7.266 2.770 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.423 -6.876 3.856 1.00 0.00 H new ATOM 372 N MET A 29 3.395 -9.512 -0.023 1.00 0.00 N ATOM 373 CA MET A 29 3.336 -10.962 -0.162 1.00 0.00 C ATOM 374 C MET A 29 4.160 -11.428 -1.359 1.00 0.00 C ATOM 375 O MET A 29 5.272 -11.932 -1.201 1.00 0.00 O ATOM 376 CB MET A 29 1.885 -11.422 -0.317 1.00 0.00 C ATOM 377 CG MET A 29 1.078 -11.331 0.968 1.00 0.00 C ATOM 378 SD MET A 29 1.186 -12.831 1.963 1.00 0.00 S ATOM 379 CE MET A 29 1.804 -12.168 3.508 1.00 0.00 C ATOM 0 H MET A 29 2.514 -9.034 -0.213 1.00 0.00 H new ATOM 0 HA MET A 29 3.756 -11.406 0.741 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.401 -10.818 -1.084 1.00 0.00 H new ATOM 0 HB3 MET A 29 1.875 -12.453 -0.670 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.432 -10.484 1.555 1.00 0.00 H new ATOM 0 HG3 MET A 29 0.034 -11.136 0.724 1.00 0.00 H new ATOM 0 HE1 MET A 29 1.724 -12.926 4.287 1.00 0.00 H new ATOM 0 HE2 MET A 29 2.848 -11.880 3.388 1.00 0.00 H new ATOM 0 HE3 MET A 29 1.216 -11.294 3.790 1.00 0.00 H new ATOM 389 N CYS A 30 3.607 -11.257 -2.555 1.00 0.00 N ATOM 390 CA CYS A 30 4.289 -11.660 -3.778 1.00 0.00 C ATOM 391 C CYS A 30 5.076 -10.494 -4.372 1.00 0.00 C ATOM 392 O CYS A 30 5.447 -10.517 -5.546 1.00 0.00 O ATOM 393 CB CYS A 30 3.279 -12.182 -4.802 1.00 0.00 C ATOM 394 SG CYS A 30 2.091 -10.928 -5.381 1.00 0.00 S ATOM 0 H CYS A 30 2.687 -10.841 -2.703 1.00 0.00 H new ATOM 0 HA CYS A 30 4.988 -12.458 -3.528 1.00 0.00 H new ATOM 0 HB2 CYS A 30 3.820 -12.578 -5.661 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.728 -13.013 -4.362 1.00 0.00 H new ATOM 0 HG CYS A 30 1.143 -10.790 -4.503 1.00 0.00 H new ATOM 399 N CYS A 31 5.326 -9.479 -3.553 1.00 0.00 N ATOM 400 CA CYS A 31 6.067 -8.304 -3.996 1.00 0.00 C ATOM 401 C CYS A 31 5.767 -7.991 -5.458 1.00 0.00 C ATOM 402 O CYS A 31 6.641 -7.541 -6.199 1.00 0.00 O ATOM 403 CB CYS A 31 7.569 -8.522 -3.806 1.00 0.00 C ATOM 404 SG CYS A 31 8.255 -9.855 -4.817 1.00 0.00 S ATOM 0 H CYS A 31 5.026 -9.446 -2.579 1.00 0.00 H new ATOM 0 HA CYS A 31 5.751 -7.455 -3.390 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.092 -7.595 -4.042 1.00 0.00 H new ATOM 0 HB3 CYS A 31 7.764 -8.740 -2.756 1.00 0.00 H new ATOM 0 HG CYS A 31 7.293 -10.460 -5.448 1.00 0.00 H new ATOM 410 N ARG A 32 4.526 -8.235 -5.867 1.00 0.00 N ATOM 411 CA ARG A 32 4.111 -7.982 -7.242 1.00 0.00 C ATOM 412 C ARG A 32 3.809 -6.501 -7.455 1.00 0.00 C ATOM 413 O ARG A 32 2.901 -5.948 -6.835 1.00 0.00 O ATOM 414 CB ARG A 32 2.879 -8.820 -7.588 1.00 0.00 C ATOM 415 CG ARG A 32 2.361 -8.588 -8.998 1.00 0.00 C ATOM 416 CD ARG A 32 1.206 -9.521 -9.327 1.00 0.00 C ATOM 417 NE ARG A 32 1.594 -10.926 -9.234 1.00 0.00 N ATOM 418 CZ ARG A 32 0.997 -11.899 -9.913 1.00 0.00 C ATOM 419 NH1 ARG A 32 -0.010 -11.621 -10.730 1.00 0.00 N ATOM 420 NH2 ARG A 32 1.406 -13.154 -9.775 1.00 0.00 N ATOM 0 H ARG A 32 3.791 -8.607 -5.266 1.00 0.00 H new ATOM 0 HA ARG A 32 4.932 -8.266 -7.901 1.00 0.00 H new ATOM 0 HB2 ARG A 32 3.123 -9.876 -7.469 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.085 -8.594 -6.876 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.035 -7.553 -9.101 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.169 -8.741 -9.714 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.378 -9.328 -8.645 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.845 -9.310 -10.334 1.00 0.00 H new ATOM 0 HE ARG A 32 2.365 -11.173 -8.614 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.328 -10.658 -10.838 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.467 -12.370 -11.250 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.180 -13.372 -9.147 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.947 -13.900 -10.297 1.00 0.00 H new ATOM 434 N ALA A 33 4.577 -5.866 -8.334 1.00 0.00 N ATOM 435 CA ALA A 33 4.390 -4.451 -8.630 1.00 0.00 C ATOM 436 C ALA A 33 2.909 -4.089 -8.666 1.00 0.00 C ATOM 437 O ALA A 33 2.069 -4.907 -9.042 1.00 0.00 O ATOM 438 CB ALA A 33 5.055 -4.096 -9.952 1.00 0.00 C ATOM 0 H ALA A 33 5.335 -6.309 -8.854 1.00 0.00 H new ATOM 0 HA ALA A 33 4.859 -3.873 -7.834 1.00 0.00 H new ATOM 0 HB1 ALA A 33 4.907 -3.036 -10.161 1.00 0.00 H new ATOM 0 HB2 ALA A 33 6.122 -4.309 -9.891 1.00 0.00 H new ATOM 0 HB3 ALA A 33 4.612 -4.688 -10.753 1.00 0.00 H new ATOM 444 N ARG A 34 2.596 -2.859 -8.272 1.00 0.00 N ATOM 445 CA ARG A 34 1.216 -2.389 -8.257 1.00 0.00 C ATOM 446 C ARG A 34 0.688 -2.210 -9.678 1.00 0.00 C ATOM 447 O ARG A 34 1.390 -1.738 -10.572 1.00 0.00 O ATOM 448 CB ARG A 34 1.112 -1.068 -7.493 1.00 0.00 C ATOM 449 CG ARG A 34 -0.295 -0.496 -7.454 1.00 0.00 C ATOM 450 CD ARG A 34 -0.280 1.006 -7.214 1.00 0.00 C ATOM 451 NE ARG A 34 -0.229 1.759 -8.464 1.00 0.00 N ATOM 452 CZ ARG A 34 0.242 2.998 -8.557 1.00 0.00 C ATOM 453 NH1 ARG A 34 0.700 3.619 -7.480 1.00 0.00 N ATOM 454 NH2 ARG A 34 0.255 3.617 -9.731 1.00 0.00 N ATOM 0 H ARG A 34 3.280 -2.170 -7.959 1.00 0.00 H new ATOM 0 HA ARG A 34 0.608 -3.140 -7.753 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.462 -1.220 -6.472 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.779 -0.339 -7.953 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.802 -0.710 -8.395 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -0.866 -0.986 -6.665 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.170 1.293 -6.654 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.581 1.266 -6.599 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.574 1.309 -9.312 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.692 3.146 -6.576 1.00 0.00 H new ATOM 0 HH12 ARG A 34 1.061 4.570 -7.555 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -0.097 3.142 -10.562 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.617 4.568 -9.802 1.00 0.00 H new ATOM 468 N PRO A 35 -0.579 -2.595 -9.891 1.00 0.00 N ATOM 469 CA PRO A 35 -1.229 -2.486 -11.201 1.00 0.00 C ATOM 470 C PRO A 35 -1.500 -1.038 -11.595 1.00 0.00 C ATOM 471 O PRO A 35 -2.063 -0.269 -10.817 1.00 0.00 O ATOM 472 CB PRO A 35 -2.546 -3.243 -11.007 1.00 0.00 C ATOM 473 CG PRO A 35 -2.819 -3.159 -9.544 1.00 0.00 C ATOM 474 CD PRO A 35 -1.474 -3.166 -8.871 1.00 0.00 C ATOM 0 HA PRO A 35 -0.605 -2.886 -12.000 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -3.351 -2.792 -11.587 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -2.459 -4.279 -11.335 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -3.372 -2.251 -9.302 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -3.426 -4.001 -9.211 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -1.478 -2.568 -7.960 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -1.171 -4.174 -8.590 1.00 0.00 H new