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 -137:sc= -1.38 USER MOD Set 1.2: A 16 CYS SG : rot -66:sc= -5.56! USER MOD Set 1.3: A 27 CYS SG : rot 133:sc= -2.67! USER MOD Set 1.4: A 30 CYS SG : rot -79:sc= -2.08! USER MOD Single : A 12 GLN : amide:sc= -0.847 K(o=-0.85,f=-4.8!) USER MOD Single : A 17 THR OG1 : rot 13:sc= 0.681 USER MOD Single : A 20 ASN : amide:sc= -3.57 K(o=-3.6,f=-4.5!) 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 -8.924 0.159 2.860 1.00 0.00 N ATOM 81 CA VAL A 9 -8.063 0.957 1.995 1.00 0.00 C ATOM 82 C VAL A 9 -6.991 0.093 1.340 1.00 0.00 C ATOM 83 O VAL A 9 -6.942 -1.118 1.547 1.00 0.00 O ATOM 84 CB VAL A 9 -7.382 2.096 2.777 1.00 0.00 C ATOM 85 CG1 VAL A 9 -8.236 3.354 2.741 1.00 0.00 C ATOM 86 CG2 VAL A 9 -7.109 1.667 4.211 1.00 0.00 C ATOM 0 HA VAL A 9 -8.701 1.388 1.223 1.00 0.00 H new ATOM 0 HB VAL A 9 -6.428 2.321 2.301 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -7.739 4.148 3.299 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.375 3.670 1.707 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -9.207 3.148 3.191 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -6.628 2.483 4.750 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.050 1.414 4.700 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -6.454 0.796 4.212 1.00 0.00 H new ATOM 96 N GLY A 10 -6.131 0.727 0.547 1.00 0.00 N ATOM 97 CA GLY A 10 -5.071 0.001 -0.127 1.00 0.00 C ATOM 98 C GLY A 10 -5.560 -0.726 -1.364 1.00 0.00 C ATOM 99 O GLY A 10 -6.741 -1.058 -1.470 1.00 0.00 O ATOM 0 H GLY A 10 -6.150 1.730 0.360 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.280 0.697 -0.407 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.632 -0.719 0.564 1.00 0.00 H new ATOM 103 N TRP A 11 -4.653 -0.971 -2.302 1.00 0.00 N ATOM 104 CA TRP A 11 -5.000 -1.661 -3.539 1.00 0.00 C ATOM 105 C TRP A 11 -4.749 -3.160 -3.415 1.00 0.00 C ATOM 106 O TRP A 11 -3.631 -3.589 -3.128 1.00 0.00 O ATOM 107 CB TRP A 11 -4.194 -1.092 -4.708 1.00 0.00 C ATOM 108 CG TRP A 11 -2.733 -0.948 -4.408 1.00 0.00 C ATOM 109 CD1 TRP A 11 -2.088 0.183 -3.996 1.00 0.00 C ATOM 110 CD2 TRP A 11 -1.735 -1.971 -4.500 1.00 0.00 C ATOM 111 NE1 TRP A 11 -0.749 -0.075 -3.825 1.00 0.00 N ATOM 112 CE2 TRP A 11 -0.507 -1.389 -4.127 1.00 0.00 C ATOM 113 CE3 TRP A 11 -1.759 -3.321 -4.858 1.00 0.00 C ATOM 114 CZ2 TRP A 11 0.683 -2.112 -4.105 1.00 0.00 C ATOM 115 CZ3 TRP A 11 -0.577 -4.037 -4.836 1.00 0.00 C ATOM 116 CH2 TRP A 11 0.630 -3.432 -4.461 1.00 0.00 C ATOM 0 H TRP A 11 -3.672 -0.702 -2.230 1.00 0.00 H new ATOM 0 HA TRP A 11 -6.062 -1.503 -3.728 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -4.317 -1.741 -5.575 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -4.600 -0.117 -4.979 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -2.561 1.140 -3.829 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -0.049 0.602 -3.522 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -2.685 -3.797 -5.147 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 1.614 -1.647 -3.817 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -0.584 -5.081 -5.113 1.00 0.00 H new ATOM 0 HH2 TRP A 11 1.536 -4.019 -4.453 1.00 0.00 H new ATOM 127 N GLN A 12 -5.794 -3.951 -3.633 1.00 0.00 N ATOM 128 CA GLN A 12 -5.685 -5.402 -3.544 1.00 0.00 C ATOM 129 C GLN A 12 -4.790 -5.949 -4.651 1.00 0.00 C ATOM 130 O GLN A 12 -5.157 -5.932 -5.827 1.00 0.00 O ATOM 131 CB GLN A 12 -7.071 -6.045 -3.629 1.00 0.00 C ATOM 132 CG GLN A 12 -7.210 -7.302 -2.786 1.00 0.00 C ATOM 133 CD GLN A 12 -8.628 -7.521 -2.295 1.00 0.00 C ATOM 134 OE1 GLN A 12 -8.873 -7.612 -1.091 1.00 0.00 O ATOM 135 NE2 GLN A 12 -9.571 -7.607 -3.225 1.00 0.00 N ATOM 0 H GLN A 12 -6.726 -3.612 -3.872 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.236 -5.649 -2.582 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -7.819 -5.319 -3.311 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.286 -6.289 -4.669 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.895 -8.165 -3.373 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.539 -7.237 -1.930 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -9.324 -7.526 -4.211 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -10.543 -7.754 -2.953 1.00 0.00 H new ATOM 144 N CYS A 13 -3.614 -6.435 -4.268 1.00 0.00 N ATOM 145 CA CYS A 13 -2.665 -6.986 -5.227 1.00 0.00 C ATOM 146 C CYS A 13 -3.388 -7.773 -6.317 1.00 0.00 C ATOM 147 O CYS A 13 -4.167 -8.687 -6.044 1.00 0.00 O ATOM 148 CB CYS A 13 -1.655 -7.889 -4.516 1.00 0.00 C ATOM 149 SG CYS A 13 -0.027 -7.971 -5.331 1.00 0.00 S ATOM 0 H CYS A 13 -3.296 -6.458 -3.299 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.135 -6.156 -5.693 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.521 -7.532 -3.495 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.067 -8.896 -4.450 1.00 0.00 H new ATOM 0 HG CYS A 13 0.386 -9.203 -5.352 1.00 0.00 H new ATOM 154 N PRO A 14 -3.124 -7.413 -7.581 1.00 0.00 N ATOM 155 CA PRO A 14 -3.738 -8.072 -8.737 1.00 0.00 C ATOM 156 C PRO A 14 -3.225 -9.495 -8.933 1.00 0.00 C ATOM 157 O PRO A 14 -3.568 -10.160 -9.910 1.00 0.00 O ATOM 158 CB PRO A 14 -3.320 -7.187 -9.914 1.00 0.00 C ATOM 159 CG PRO A 14 -2.063 -6.527 -9.464 1.00 0.00 C ATOM 160 CD PRO A 14 -2.205 -6.333 -7.980 1.00 0.00 C ATOM 0 HA PRO A 14 -4.817 -8.172 -8.623 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -3.156 -7.778 -10.815 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.090 -6.453 -10.150 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -1.194 -7.143 -9.696 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.921 -5.572 -9.970 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.245 -6.414 -7.471 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.611 -5.350 -7.740 1.00 0.00 H new ATOM 168 N GLY A 15 -2.402 -9.957 -7.996 1.00 0.00 N ATOM 169 CA GLY A 15 -1.856 -11.298 -8.084 1.00 0.00 C ATOM 170 C GLY A 15 -2.136 -12.122 -6.843 1.00 0.00 C ATOM 171 O GLY A 15 -2.490 -13.297 -6.935 1.00 0.00 O ATOM 0 H GLY A 15 -2.104 -9.426 -7.178 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.278 -11.802 -8.954 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.779 -11.239 -8.241 1.00 0.00 H new ATOM 175 N CYS A 16 -1.977 -11.504 -5.677 1.00 0.00 N ATOM 176 CA CYS A 16 -2.213 -12.187 -4.411 1.00 0.00 C ATOM 177 C CYS A 16 -3.372 -11.543 -3.654 1.00 0.00 C ATOM 178 O CYS A 16 -3.704 -11.951 -2.540 1.00 0.00 O ATOM 179 CB CYS A 16 -0.949 -12.160 -3.549 1.00 0.00 C ATOM 180 SG CYS A 16 -0.591 -10.537 -2.804 1.00 0.00 S ATOM 0 H CYS A 16 -1.686 -10.531 -5.583 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.474 -13.223 -4.628 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.049 -12.899 -2.754 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.099 -12.463 -4.160 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.314 -9.681 -3.742 1.00 0.00 H new ATOM 185 N THR A 17 -3.984 -10.535 -4.266 1.00 0.00 N ATOM 186 CA THR A 17 -5.104 -9.834 -3.651 1.00 0.00 C ATOM 187 C THR A 17 -4.779 -9.429 -2.218 1.00 0.00 C ATOM 188 O THR A 17 -5.619 -9.543 -1.325 1.00 0.00 O ATOM 189 CB THR A 17 -6.378 -10.701 -3.651 1.00 0.00 C ATOM 190 OG1 THR A 17 -6.165 -11.885 -2.874 1.00 0.00 O ATOM 191 CG2 THR A 17 -6.771 -11.084 -5.070 1.00 0.00 C ATOM 0 H THR A 17 -3.723 -10.185 -5.188 1.00 0.00 H new ATOM 0 HA THR A 17 -5.282 -8.939 -4.247 1.00 0.00 H new ATOM 0 HB THR A 17 -7.187 -10.119 -3.211 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.339 -11.791 -2.355 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.673 -11.696 -5.045 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.961 -10.182 -5.651 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.962 -11.650 -5.532 1.00 0.00 H new ATOM 199 N PHE A 18 -3.556 -8.955 -2.005 1.00 0.00 N ATOM 200 CA PHE A 18 -3.120 -8.533 -0.679 1.00 0.00 C ATOM 201 C PHE A 18 -3.312 -7.030 -0.496 1.00 0.00 C ATOM 202 O PHE A 18 -2.400 -6.242 -0.747 1.00 0.00 O ATOM 203 CB PHE A 18 -1.651 -8.901 -0.461 1.00 0.00 C ATOM 204 CG PHE A 18 -1.091 -8.389 0.836 1.00 0.00 C ATOM 205 CD1 PHE A 18 -1.416 -9.000 2.035 1.00 0.00 C ATOM 206 CD2 PHE A 18 -0.240 -7.296 0.854 1.00 0.00 C ATOM 207 CE1 PHE A 18 -0.902 -8.532 3.230 1.00 0.00 C ATOM 208 CE2 PHE A 18 0.277 -6.823 2.045 1.00 0.00 C ATOM 209 CZ PHE A 18 -0.055 -7.442 3.235 1.00 0.00 C ATOM 0 H PHE A 18 -2.849 -8.853 -2.733 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.731 -9.052 0.059 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -1.548 -9.986 -0.489 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -1.059 -8.504 -1.285 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.079 -9.853 2.037 1.00 0.00 H new ATOM 0 HD2 PHE A 18 0.022 -6.808 -0.073 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -1.163 -9.018 4.158 1.00 0.00 H new ATOM 0 HE2 PHE A 18 0.940 -5.970 2.046 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.347 -7.074 4.167 1.00 0.00 H new ATOM 219 N ILE A 19 -4.505 -6.641 -0.058 1.00 0.00 N ATOM 220 CA ILE A 19 -4.817 -5.234 0.158 1.00 0.00 C ATOM 221 C ILE A 19 -3.587 -4.464 0.625 1.00 0.00 C ATOM 222 O ILE A 19 -3.287 -4.416 1.817 1.00 0.00 O ATOM 223 CB ILE A 19 -5.942 -5.060 1.196 1.00 0.00 C ATOM 224 CG1 ILE A 19 -7.244 -5.673 0.677 1.00 0.00 C ATOM 225 CG2 ILE A 19 -6.136 -3.587 1.525 1.00 0.00 C ATOM 226 CD1 ILE A 19 -7.922 -4.838 -0.386 1.00 0.00 C ATOM 0 H ILE A 19 -5.271 -7.280 0.154 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.152 -4.834 -0.799 1.00 0.00 H new ATOM 0 HB ILE A 19 -5.657 -5.581 2.110 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -7.034 -6.663 0.271 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -7.930 -5.810 1.513 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -6.934 -3.480 2.260 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -5.211 -3.180 1.933 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -6.402 -3.044 0.618 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -8.838 -5.333 -0.708 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -8.164 -3.856 0.022 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.253 -4.722 -1.239 1.00 0.00 H new ATOM 238 N ASN A 20 -2.879 -3.860 -0.324 1.00 0.00 N ATOM 239 CA ASN A 20 -1.680 -3.090 -0.011 1.00 0.00 C ATOM 240 C ASN A 20 -2.013 -1.610 0.154 1.00 0.00 C ATOM 241 O ASN A 20 -2.746 -1.033 -0.650 1.00 0.00 O ATOM 242 CB ASN A 20 -0.631 -3.269 -1.110 1.00 0.00 C ATOM 243 CG ASN A 20 0.106 -4.589 -0.996 1.00 0.00 C ATOM 244 OD1 ASN A 20 0.890 -4.797 -0.071 1.00 0.00 O ATOM 245 ND2 ASN A 20 -0.144 -5.489 -1.940 1.00 0.00 N ATOM 0 H ASN A 20 -3.115 -3.889 -1.316 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.275 -3.461 0.931 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.116 -3.210 -2.084 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.086 -2.450 -1.061 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.322 -6.396 -1.916 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.802 -5.273 -2.689 1.00 0.00 H new ATOM 252 N LYS A 21 -1.468 -1.000 1.201 1.00 0.00 N ATOM 253 CA LYS A 21 -1.704 0.413 1.472 1.00 0.00 C ATOM 254 C LYS A 21 -1.604 1.237 0.192 1.00 0.00 C ATOM 255 O LYS A 21 -0.835 0.925 -0.718 1.00 0.00 O ATOM 256 CB LYS A 21 -0.698 0.931 2.503 1.00 0.00 C ATOM 257 CG LYS A 21 -0.889 0.339 3.889 1.00 0.00 C ATOM 258 CD LYS A 21 -0.212 1.183 4.955 1.00 0.00 C ATOM 259 CE LYS A 21 -1.003 2.449 5.248 1.00 0.00 C ATOM 260 NZ LYS A 21 -0.473 3.170 6.439 1.00 0.00 N ATOM 0 H LYS A 21 -0.859 -1.463 1.876 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.712 0.516 1.873 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.311 0.708 2.158 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.781 2.016 2.566 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.954 0.260 4.108 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.483 -0.672 3.913 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -0.105 0.599 5.869 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.793 1.448 4.627 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.969 3.107 4.380 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -2.050 2.193 5.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.038 4.027 6.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -0.528 2.551 7.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 0.518 3.436 6.271 1.00 0.00 H new ATOM 274 N PRO A 22 -2.398 2.315 0.117 1.00 0.00 N ATOM 275 CA PRO A 22 -2.415 3.207 -1.046 1.00 0.00 C ATOM 276 C PRO A 22 -1.133 4.021 -1.172 1.00 0.00 C ATOM 277 O PRO A 22 -0.970 4.804 -2.109 1.00 0.00 O ATOM 278 CB PRO A 22 -3.608 4.126 -0.771 1.00 0.00 C ATOM 279 CG PRO A 22 -3.757 4.120 0.711 1.00 0.00 C ATOM 280 CD PRO A 22 -3.340 2.748 1.163 1.00 0.00 C ATOM 0 HA PRO A 22 -2.492 2.654 -1.982 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.427 5.133 -1.147 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.510 3.761 -1.261 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.134 4.888 1.169 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.787 4.330 1.001 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.866 2.775 2.144 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.193 2.074 1.240 1.00 0.00 H new ATOM 288 N THR A 23 -0.222 3.833 -0.222 1.00 0.00 N ATOM 289 CA THR A 23 1.047 4.550 -0.226 1.00 0.00 C ATOM 290 C THR A 23 2.184 3.654 -0.701 1.00 0.00 C ATOM 291 O THR A 23 3.248 4.138 -1.090 1.00 0.00 O ATOM 292 CB THR A 23 1.388 5.095 1.174 1.00 0.00 C ATOM 293 OG1 THR A 23 1.360 4.033 2.134 1.00 0.00 O ATOM 294 CG2 THR A 23 0.407 6.183 1.585 1.00 0.00 C ATOM 0 H THR A 23 -0.340 3.190 0.561 1.00 0.00 H new ATOM 0 HA THR A 23 0.935 5.386 -0.916 1.00 0.00 H new ATOM 0 HB THR A 23 2.389 5.525 1.138 1.00 0.00 H new ATOM 0 HG1 THR A 23 1.580 4.388 3.021 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.668 6.552 2.577 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.452 7.003 0.869 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.603 5.774 1.604 1.00 0.00 H new ATOM 302 N ARG A 24 1.954 2.345 -0.668 1.00 0.00 N ATOM 303 CA ARG A 24 2.960 1.381 -1.095 1.00 0.00 C ATOM 304 C ARG A 24 2.789 1.034 -2.571 1.00 0.00 C ATOM 305 O ARG A 24 1.843 0.353 -2.968 1.00 0.00 O ATOM 306 CB ARG A 24 2.872 0.111 -0.248 1.00 0.00 C ATOM 307 CG ARG A 24 4.129 -0.742 -0.297 1.00 0.00 C ATOM 308 CD ARG A 24 3.857 -2.163 0.174 1.00 0.00 C ATOM 309 NE ARG A 24 4.056 -2.310 1.613 1.00 0.00 N ATOM 310 CZ ARG A 24 5.239 -2.537 2.173 1.00 0.00 C ATOM 311 NH1 ARG A 24 6.323 -2.643 1.418 1.00 0.00 N ATOM 312 NH2 ARG A 24 5.338 -2.659 3.491 1.00 0.00 N ATOM 0 H ARG A 24 1.079 1.928 -0.350 1.00 0.00 H new ATOM 0 HA ARG A 24 3.942 1.834 -0.958 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.671 0.388 0.787 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.025 -0.485 -0.589 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.516 -0.763 -1.316 1.00 0.00 H new ATOM 0 HG3 ARG A 24 4.900 -0.292 0.328 1.00 0.00 H new ATOM 0 HD2 ARG A 24 2.834 -2.440 -0.081 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.515 -2.852 -0.355 1.00 0.00 H new ATOM 0 HE ARG A 24 3.241 -2.234 2.222 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.250 -2.550 0.405 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.230 -2.817 1.850 1.00 0.00 H new ATOM 0 HH21 ARG A 24 4.505 -2.578 4.075 1.00 0.00 H new ATOM 0 HH22 ARG A 24 6.247 -2.833 3.920 1.00 0.00 H new ATOM 326 N PRO A 25 3.724 1.513 -3.404 1.00 0.00 N ATOM 327 CA PRO A 25 3.699 1.266 -4.849 1.00 0.00 C ATOM 328 C PRO A 25 3.996 -0.189 -5.194 1.00 0.00 C ATOM 329 O PRO A 25 4.062 -0.559 -6.366 1.00 0.00 O ATOM 330 CB PRO A 25 4.804 2.180 -5.385 1.00 0.00 C ATOM 331 CG PRO A 25 5.736 2.360 -4.236 1.00 0.00 C ATOM 332 CD PRO A 25 4.880 2.332 -3.000 1.00 0.00 C ATOM 0 HA PRO A 25 2.717 1.465 -5.279 1.00 0.00 H new ATOM 0 HB2 PRO A 25 5.310 1.730 -6.239 1.00 0.00 H new ATOM 0 HB3 PRO A 25 4.400 3.135 -5.721 1.00 0.00 H new ATOM 0 HG2 PRO A 25 6.483 1.567 -4.211 1.00 0.00 H new ATOM 0 HG3 PRO A 25 6.276 3.304 -4.316 1.00 0.00 H new ATOM 0 HD2 PRO A 25 5.409 1.891 -2.155 1.00 0.00 H new ATOM 0 HD3 PRO A 25 4.576 3.335 -2.699 1.00 0.00 H new ATOM 340 N GLY A 26 4.176 -1.012 -4.165 1.00 0.00 N ATOM 341 CA GLY A 26 4.464 -2.418 -4.381 1.00 0.00 C ATOM 342 C GLY A 26 3.718 -3.317 -3.415 1.00 0.00 C ATOM 343 O GLY A 26 3.058 -2.838 -2.493 1.00 0.00 O ATOM 0 H GLY A 26 4.127 -0.730 -3.186 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.198 -2.688 -5.403 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.536 -2.587 -4.276 1.00 0.00 H new ATOM 347 N CYS A 27 3.822 -4.625 -3.627 1.00 0.00 N ATOM 348 CA CYS A 27 3.150 -5.595 -2.770 1.00 0.00 C ATOM 349 C CYS A 27 4.095 -6.111 -1.689 1.00 0.00 C ATOM 350 O CYS A 27 5.311 -5.946 -1.784 1.00 0.00 O ATOM 351 CB CYS A 27 2.623 -6.764 -3.604 1.00 0.00 C ATOM 352 SG CYS A 27 2.448 -8.321 -2.674 1.00 0.00 S ATOM 0 H CYS A 27 4.365 -5.038 -4.385 1.00 0.00 H new ATOM 0 HA CYS A 27 2.311 -5.096 -2.286 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.653 -6.491 -4.021 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.296 -6.929 -4.445 1.00 0.00 H new ATOM 0 HG CYS A 27 1.288 -8.850 -2.928 1.00 0.00 H new ATOM 357 N GLU A 28 3.526 -6.737 -0.664 1.00 0.00 N ATOM 358 CA GLU A 28 4.318 -7.278 0.435 1.00 0.00 C ATOM 359 C GLU A 28 4.417 -8.797 0.339 1.00 0.00 C ATOM 360 O GLU A 28 5.472 -9.379 0.593 1.00 0.00 O ATOM 361 CB GLU A 28 3.705 -6.880 1.779 1.00 0.00 C ATOM 362 CG GLU A 28 4.428 -7.471 2.977 1.00 0.00 C ATOM 363 CD GLU A 28 3.745 -7.144 4.291 1.00 0.00 C ATOM 364 OE1 GLU A 28 3.119 -6.068 4.383 1.00 0.00 O ATOM 365 OE2 GLU A 28 3.837 -7.966 5.227 1.00 0.00 O ATOM 0 H GLU A 28 2.521 -6.882 -0.571 1.00 0.00 H new ATOM 0 HA GLU A 28 5.323 -6.861 0.364 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.709 -5.793 1.863 1.00 0.00 H new ATOM 0 HB3 GLU A 28 2.663 -7.198 1.802 1.00 0.00 H new ATOM 0 HG2 GLU A 28 4.488 -8.553 2.863 1.00 0.00 H new ATOM 0 HG3 GLU A 28 5.451 -7.096 3.000 1.00 0.00 H new ATOM 372 N MET A 29 3.310 -9.434 -0.030 1.00 0.00 N ATOM 373 CA MET A 29 3.272 -10.886 -0.161 1.00 0.00 C ATOM 374 C MET A 29 4.126 -11.349 -1.337 1.00 0.00 C ATOM 375 O MET A 29 5.242 -11.836 -1.153 1.00 0.00 O ATOM 376 CB MET A 29 1.830 -11.365 -0.342 1.00 0.00 C ATOM 377 CG MET A 29 0.965 -11.171 0.892 1.00 0.00 C ATOM 378 SD MET A 29 1.230 -12.450 2.135 1.00 0.00 S ATOM 379 CE MET A 29 2.061 -11.511 3.414 1.00 0.00 C ATOM 0 H MET A 29 2.428 -8.968 -0.243 1.00 0.00 H new ATOM 0 HA MET A 29 3.679 -11.319 0.753 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.380 -10.830 -1.178 1.00 0.00 H new ATOM 0 HB3 MET A 29 1.838 -12.422 -0.607 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.177 -10.195 1.330 1.00 0.00 H new ATOM 0 HG3 MET A 29 -0.085 -11.167 0.598 1.00 0.00 H new ATOM 0 HE1 MET A 29 2.292 -12.166 4.254 1.00 0.00 H new ATOM 0 HE2 MET A 29 2.985 -11.092 3.016 1.00 0.00 H new ATOM 0 HE3 MET A 29 1.412 -10.703 3.752 1.00 0.00 H new ATOM 389 N CYS A 30 3.595 -11.194 -2.545 1.00 0.00 N ATOM 390 CA CYS A 30 4.308 -11.596 -3.751 1.00 0.00 C ATOM 391 C CYS A 30 5.089 -10.424 -4.339 1.00 0.00 C ATOM 392 O CYS A 30 5.447 -10.431 -5.517 1.00 0.00 O ATOM 393 CB CYS A 30 3.327 -12.142 -4.790 1.00 0.00 C ATOM 394 SG CYS A 30 2.118 -10.916 -5.387 1.00 0.00 S ATOM 0 H CYS A 30 2.673 -10.793 -2.715 1.00 0.00 H new ATOM 0 HA CYS A 30 5.015 -12.380 -3.480 1.00 0.00 H new ATOM 0 HB2 CYS A 30 3.891 -12.525 -5.641 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.789 -12.986 -4.358 1.00 0.00 H new ATOM 0 HG CYS A 30 1.173 -10.774 -4.506 1.00 0.00 H new ATOM 399 N CYS A 31 5.348 -9.418 -3.510 1.00 0.00 N ATOM 400 CA CYS A 31 6.085 -8.238 -3.947 1.00 0.00 C ATOM 401 C CYS A 31 5.769 -7.907 -5.401 1.00 0.00 C ATOM 402 O CYS A 31 6.624 -7.414 -6.137 1.00 0.00 O ATOM 403 CB CYS A 31 7.589 -8.459 -3.777 1.00 0.00 C ATOM 404 SG CYS A 31 8.148 -8.440 -2.057 1.00 0.00 S ATOM 0 H CYS A 31 5.059 -9.396 -2.532 1.00 0.00 H new ATOM 0 HA CYS A 31 5.776 -7.397 -3.327 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.858 -9.416 -4.225 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.124 -7.687 -4.330 1.00 0.00 H new ATOM 0 HG CYS A 31 9.432 -8.637 -2.016 1.00 0.00 H new ATOM 410 N ARG A 32 4.534 -8.182 -5.811 1.00 0.00 N ATOM 411 CA ARG A 32 4.106 -7.916 -7.178 1.00 0.00 C ATOM 412 C ARG A 32 3.788 -6.436 -7.370 1.00 0.00 C ATOM 413 O ARG A 32 2.873 -5.901 -6.744 1.00 0.00 O ATOM 414 CB ARG A 32 2.879 -8.761 -7.525 1.00 0.00 C ATOM 415 CG ARG A 32 2.319 -8.484 -8.910 1.00 0.00 C ATOM 416 CD ARG A 32 1.065 -9.301 -9.178 1.00 0.00 C ATOM 417 NE ARG A 32 1.378 -10.652 -9.636 1.00 0.00 N ATOM 418 CZ ARG A 32 1.693 -10.947 -10.892 1.00 0.00 C ATOM 419 NH1 ARG A 32 1.737 -9.992 -11.811 1.00 0.00 N ATOM 420 NH2 ARG A 32 1.966 -12.201 -11.232 1.00 0.00 N ATOM 0 H ARG A 32 3.813 -8.589 -5.215 1.00 0.00 H new ATOM 0 HA ARG A 32 4.924 -8.184 -7.846 1.00 0.00 H new ATOM 0 HB2 ARG A 32 3.143 -9.816 -7.454 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.101 -8.577 -6.784 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.090 -7.423 -9.005 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.073 -8.716 -9.662 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.467 -9.356 -8.268 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.457 -8.796 -9.928 1.00 0.00 H new ATOM 0 HE ARG A 32 1.353 -11.410 -8.954 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.529 -9.027 -11.554 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.979 -10.222 -12.775 1.00 0.00 H new ATOM 0 HH21 ARG A 32 1.934 -12.939 -10.528 1.00 0.00 H new ATOM 0 HH22 ARG A 32 2.208 -12.427 -12.197 1.00 0.00 H new ATOM 434 N ALA A 33 4.549 -5.780 -8.240 1.00 0.00 N ATOM 435 CA ALA A 33 4.348 -4.363 -8.515 1.00 0.00 C ATOM 436 C ALA A 33 2.865 -4.006 -8.501 1.00 0.00 C ATOM 437 O ALA A 33 2.013 -4.844 -8.797 1.00 0.00 O ATOM 438 CB ALA A 33 4.968 -3.992 -9.854 1.00 0.00 C ATOM 0 H ALA A 33 5.311 -6.208 -8.767 1.00 0.00 H new ATOM 0 HA ALA A 33 4.841 -3.792 -7.728 1.00 0.00 H new ATOM 0 HB1 ALA A 33 4.810 -2.931 -10.046 1.00 0.00 H new ATOM 0 HB2 ALA A 33 6.037 -4.201 -9.830 1.00 0.00 H new ATOM 0 HB3 ALA A 33 4.501 -4.578 -10.646 1.00 0.00 H new ATOM 444 N ARG A 34 2.565 -2.759 -8.153 1.00 0.00 N ATOM 445 CA ARG A 34 1.185 -2.293 -8.098 1.00 0.00 C ATOM 446 C ARG A 34 0.625 -2.082 -9.502 1.00 0.00 C ATOM 447 O ARG A 34 1.314 -1.610 -10.406 1.00 0.00 O ATOM 448 CB ARG A 34 1.096 -0.990 -7.301 1.00 0.00 C ATOM 449 CG ARG A 34 -0.307 -0.408 -7.240 1.00 0.00 C ATOM 450 CD ARG A 34 -0.278 1.089 -6.975 1.00 0.00 C ATOM 451 NE ARG A 34 0.188 1.397 -5.626 1.00 0.00 N ATOM 452 CZ ARG A 34 -0.037 2.556 -5.017 1.00 0.00 C ATOM 453 NH1 ARG A 34 -0.719 3.511 -5.635 1.00 0.00 N ATOM 454 NH2 ARG A 34 0.419 2.762 -3.789 1.00 0.00 N ATOM 0 H ARG A 34 3.259 -2.054 -7.905 1.00 0.00 H new ATOM 0 HA ARG A 34 0.590 -3.058 -7.600 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.450 -1.170 -6.286 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.766 -0.255 -7.747 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.824 -0.602 -8.180 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -0.875 -0.907 -6.455 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.373 1.573 -7.703 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -1.277 1.502 -7.116 1.00 0.00 H new ATOM 0 HE ARG A 34 0.715 0.683 -5.124 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.072 3.356 -6.579 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.891 4.400 -5.166 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.944 2.030 -3.310 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.245 3.653 -3.323 1.00 0.00 H new ATOM 468 N PRO A 35 -0.653 -2.441 -9.690 1.00 0.00 N ATOM 469 CA PRO A 35 -1.333 -2.300 -10.981 1.00 0.00 C ATOM 470 C PRO A 35 -1.586 -0.841 -11.347 1.00 0.00 C ATOM 471 O PRO A 35 -2.082 -0.065 -10.532 1.00 0.00 O ATOM 472 CB PRO A 35 -2.659 -3.035 -10.765 1.00 0.00 C ATOM 473 CG PRO A 35 -2.894 -2.968 -9.296 1.00 0.00 C ATOM 474 CD PRO A 35 -1.534 -3.010 -8.656 1.00 0.00 C ATOM 0 HA PRO A 35 -0.737 -2.699 -11.802 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -3.470 -2.560 -11.318 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -2.600 -4.067 -11.110 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -3.424 -2.054 -9.027 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -3.509 -3.803 -8.961 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -1.504 -2.425 -7.737 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -1.243 -4.028 -8.396 1.00 0.00 H new