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= -1.44 USER MOD Set 1.2: A 16 CYS SG : rot -58:sc= -5.21! USER MOD Set 1.3: A 27 CYS SG : rot 131:sc= -2.36! USER MOD Set 1.4: A 30 CYS SG : rot -15:sc= -3.16! USER MOD Single : A 12 GLN : amide:sc= -0.636 K(o=-0.64,f=-4.5!) USER MOD Single : A 17 THR OG1 : rot 12:sc= 0.617 USER MOD Single : A 20 ASN : amide:sc= -3.24 X(o=-3.2,f=-3.2) 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 -9.498 0.327 2.493 1.00 0.00 N ATOM 81 CA VAL A 9 -8.602 1.104 1.645 1.00 0.00 C ATOM 82 C VAL A 9 -7.447 0.248 1.136 1.00 0.00 C ATOM 83 O VAL A 9 -7.340 -0.930 1.471 1.00 0.00 O ATOM 84 CB VAL A 9 -8.031 2.321 2.398 1.00 0.00 C ATOM 85 CG1 VAL A 9 -8.927 3.535 2.208 1.00 0.00 C ATOM 86 CG2 VAL A 9 -7.860 2.000 3.875 1.00 0.00 C ATOM 0 HA VAL A 9 -9.192 1.454 0.798 1.00 0.00 H new ATOM 0 HB VAL A 9 -7.050 2.555 1.984 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -8.508 4.385 2.747 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.994 3.775 1.147 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -9.923 3.316 2.594 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -7.456 2.870 4.392 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.827 1.739 4.305 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.174 1.160 3.988 1.00 0.00 H new ATOM 96 N GLY A 10 -6.584 0.851 0.324 1.00 0.00 N ATOM 97 CA GLY A 10 -5.448 0.130 -0.219 1.00 0.00 C ATOM 98 C GLY A 10 -5.790 -0.618 -1.492 1.00 0.00 C ATOM 99 O GLY A 10 -6.943 -0.995 -1.708 1.00 0.00 O ATOM 0 H GLY A 10 -6.652 1.826 0.033 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.639 0.832 -0.420 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.080 -0.576 0.526 1.00 0.00 H new ATOM 103 N TRP A 11 -4.789 -0.833 -2.337 1.00 0.00 N ATOM 104 CA TRP A 11 -4.991 -1.540 -3.597 1.00 0.00 C ATOM 105 C TRP A 11 -4.733 -3.033 -3.431 1.00 0.00 C ATOM 106 O TRP A 11 -3.633 -3.444 -3.064 1.00 0.00 O ATOM 107 CB TRP A 11 -4.073 -0.968 -4.679 1.00 0.00 C ATOM 108 CG TRP A 11 -2.629 -0.940 -4.278 1.00 0.00 C ATOM 109 CD1 TRP A 11 -1.989 0.050 -3.588 1.00 0.00 C ATOM 110 CD2 TRP A 11 -1.645 -1.945 -4.546 1.00 0.00 C ATOM 111 NE1 TRP A 11 -0.667 -0.280 -3.410 1.00 0.00 N ATOM 112 CE2 TRP A 11 -0.431 -1.499 -3.988 1.00 0.00 C ATOM 113 CE3 TRP A 11 -1.672 -3.179 -5.201 1.00 0.00 C ATOM 114 CZ2 TRP A 11 0.742 -2.244 -4.067 1.00 0.00 C ATOM 115 CZ3 TRP A 11 -0.506 -3.917 -5.279 1.00 0.00 C ATOM 116 CH2 TRP A 11 0.687 -3.448 -4.714 1.00 0.00 C ATOM 0 H TRP A 11 -3.829 -0.528 -2.173 1.00 0.00 H new ATOM 0 HA TRP A 11 -6.029 -1.402 -3.900 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -4.179 -1.562 -5.587 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -4.395 0.045 -4.921 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -2.454 0.959 -3.234 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.026 0.290 -2.926 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -2.587 -3.549 -5.638 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 1.663 -1.884 -3.633 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -0.515 -4.872 -5.784 1.00 0.00 H new ATOM 0 HH2 TRP A 11 1.581 -4.049 -4.791 1.00 0.00 H new ATOM 127 N GLN A 12 -5.753 -3.840 -3.704 1.00 0.00 N ATOM 128 CA GLN A 12 -5.635 -5.288 -3.583 1.00 0.00 C ATOM 129 C GLN A 12 -4.731 -5.853 -4.674 1.00 0.00 C ATOM 130 O GLN A 12 -5.075 -5.827 -5.856 1.00 0.00 O ATOM 131 CB GLN A 12 -7.016 -5.942 -3.661 1.00 0.00 C ATOM 132 CG GLN A 12 -7.156 -7.173 -2.781 1.00 0.00 C ATOM 133 CD GLN A 12 -8.594 -7.449 -2.387 1.00 0.00 C ATOM 134 OE1 GLN A 12 -8.939 -7.440 -1.204 1.00 0.00 O ATOM 135 NE2 GLN A 12 -9.443 -7.695 -3.378 1.00 0.00 N ATOM 0 H GLN A 12 -6.670 -3.516 -4.010 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.189 -5.511 -2.614 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -7.772 -5.211 -3.372 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.220 -6.220 -4.695 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.755 -8.039 -3.308 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.556 -7.042 -1.881 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -9.114 -7.692 -4.344 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -10.424 -7.886 -3.174 1.00 0.00 H new ATOM 144 N CYS A 13 -3.572 -6.362 -4.269 1.00 0.00 N ATOM 145 CA CYS A 13 -2.616 -6.933 -5.211 1.00 0.00 C ATOM 146 C CYS A 13 -3.334 -7.710 -6.310 1.00 0.00 C ATOM 147 O CYS A 13 -4.156 -8.589 -6.048 1.00 0.00 O ATOM 148 CB CYS A 13 -1.635 -7.851 -4.480 1.00 0.00 C ATOM 149 SG CYS A 13 0.004 -7.964 -5.267 1.00 0.00 S ATOM 0 H CYS A 13 -3.272 -6.391 -3.295 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.063 -6.114 -5.671 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.512 -7.493 -3.458 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.066 -8.850 -4.418 1.00 0.00 H new ATOM 0 HG CYS A 13 0.370 -9.210 -5.330 1.00 0.00 H new ATOM 154 N PRO A 14 -3.018 -7.380 -7.571 1.00 0.00 N ATOM 155 CA PRO A 14 -3.621 -8.035 -8.736 1.00 0.00 C ATOM 156 C PRO A 14 -3.156 -9.479 -8.894 1.00 0.00 C ATOM 157 O PRO A 14 -3.480 -10.141 -9.878 1.00 0.00 O ATOM 158 CB PRO A 14 -3.134 -7.185 -9.912 1.00 0.00 C ATOM 159 CG PRO A 14 -1.867 -6.565 -9.433 1.00 0.00 C ATOM 160 CD PRO A 14 -2.048 -6.342 -7.957 1.00 0.00 C ATOM 0 HA PRO A 14 -4.706 -8.093 -8.655 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.965 -7.796 -10.799 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -3.868 -6.426 -10.183 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -1.015 -7.217 -9.628 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.673 -5.625 -9.949 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.108 -6.450 -7.416 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.425 -5.341 -7.745 1.00 0.00 H new ATOM 168 N GLY A 15 -2.394 -9.961 -7.916 1.00 0.00 N ATOM 169 CA GLY A 15 -1.898 -11.324 -7.966 1.00 0.00 C ATOM 170 C GLY A 15 -2.238 -12.111 -6.716 1.00 0.00 C ATOM 171 O GLY A 15 -2.754 -13.227 -6.797 1.00 0.00 O ATOM 0 H GLY A 15 -2.112 -9.432 -7.091 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.319 -11.829 -8.835 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.816 -11.309 -8.099 1.00 0.00 H new ATOM 175 N CYS A 16 -1.948 -11.531 -5.556 1.00 0.00 N ATOM 176 CA CYS A 16 -2.225 -12.186 -4.283 1.00 0.00 C ATOM 177 C CYS A 16 -3.365 -11.487 -3.548 1.00 0.00 C ATOM 178 O CYS A 16 -3.683 -11.824 -2.407 1.00 0.00 O ATOM 179 CB CYS A 16 -0.969 -12.196 -3.408 1.00 0.00 C ATOM 180 SG CYS A 16 -0.504 -10.560 -2.757 1.00 0.00 S ATOM 0 H CYS A 16 -1.521 -10.608 -5.471 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.525 -13.213 -4.489 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.127 -12.877 -2.571 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.137 -12.594 -3.989 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.310 -9.739 -3.746 1.00 0.00 H new ATOM 185 N THR A 17 -3.978 -10.510 -4.210 1.00 0.00 N ATOM 186 CA THR A 17 -5.081 -9.763 -3.621 1.00 0.00 C ATOM 187 C THR A 17 -4.754 -9.330 -2.196 1.00 0.00 C ATOM 188 O THR A 17 -5.615 -9.350 -1.317 1.00 0.00 O ATOM 189 CB THR A 17 -6.378 -10.594 -3.607 1.00 0.00 C ATOM 190 OG1 THR A 17 -6.200 -11.768 -2.807 1.00 0.00 O ATOM 191 CG2 THR A 17 -6.780 -10.993 -5.019 1.00 0.00 C ATOM 0 H THR A 17 -3.728 -10.218 -5.155 1.00 0.00 H new ATOM 0 HA THR A 17 -5.230 -8.879 -4.241 1.00 0.00 H new ATOM 0 HB THR A 17 -7.171 -9.981 -3.179 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.364 -11.695 -2.300 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.698 -11.579 -4.984 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.944 -10.097 -5.618 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.986 -11.589 -5.469 1.00 0.00 H new ATOM 199 N PHE A 18 -3.503 -8.939 -1.975 1.00 0.00 N ATOM 200 CA PHE A 18 -3.061 -8.501 -0.656 1.00 0.00 C ATOM 201 C PHE A 18 -3.258 -6.997 -0.488 1.00 0.00 C ATOM 202 O PHE A 18 -2.360 -6.207 -0.780 1.00 0.00 O ATOM 203 CB PHE A 18 -1.590 -8.862 -0.442 1.00 0.00 C ATOM 204 CG PHE A 18 -1.027 -8.341 0.850 1.00 0.00 C ATOM 205 CD1 PHE A 18 -1.221 -9.034 2.035 1.00 0.00 C ATOM 206 CD2 PHE A 18 -0.305 -7.160 0.880 1.00 0.00 C ATOM 207 CE1 PHE A 18 -0.704 -8.558 3.225 1.00 0.00 C ATOM 208 CE2 PHE A 18 0.215 -6.679 2.067 1.00 0.00 C ATOM 209 CZ PHE A 18 0.014 -7.378 3.241 1.00 0.00 C ATOM 0 H PHE A 18 -2.778 -8.917 -2.692 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.666 -9.014 0.092 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -1.483 -9.947 -0.465 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -1.003 -8.467 -1.271 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -1.783 -9.956 2.028 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.146 -6.608 -0.035 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.861 -9.108 4.141 1.00 0.00 H new ATOM 0 HE2 PHE A 18 0.778 -5.757 2.076 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.417 -7.003 4.170 1.00 0.00 H new ATOM 219 N ILE A 19 -4.438 -6.610 -0.016 1.00 0.00 N ATOM 220 CA ILE A 19 -4.753 -5.202 0.191 1.00 0.00 C ATOM 221 C ILE A 19 -3.520 -4.423 0.637 1.00 0.00 C ATOM 222 O ILE A 19 -3.161 -4.431 1.814 1.00 0.00 O ATOM 223 CB ILE A 19 -5.867 -5.022 1.239 1.00 0.00 C ATOM 224 CG1 ILE A 19 -7.188 -5.588 0.713 1.00 0.00 C ATOM 225 CG2 ILE A 19 -6.021 -3.553 1.601 1.00 0.00 C ATOM 226 CD1 ILE A 19 -7.824 -4.737 -0.364 1.00 0.00 C ATOM 0 H ILE A 19 -5.192 -7.252 0.230 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.100 -4.812 -0.766 1.00 0.00 H new ATOM 0 HB ILE A 19 -5.591 -5.571 2.139 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -7.013 -6.589 0.318 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -7.886 -5.690 1.544 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -6.812 -3.442 2.343 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -5.083 -3.179 2.012 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -6.278 -2.983 0.708 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -8.756 -5.199 -0.689 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -8.031 -3.743 0.032 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.144 -4.655 -1.212 1.00 0.00 H new ATOM 238 N ASN A 20 -2.877 -3.750 -0.311 1.00 0.00 N ATOM 239 CA ASN A 20 -1.684 -2.964 -0.015 1.00 0.00 C ATOM 240 C ASN A 20 -2.031 -1.487 0.142 1.00 0.00 C ATOM 241 O ASN A 20 -2.730 -0.910 -0.691 1.00 0.00 O ATOM 242 CB ASN A 20 -0.644 -3.140 -1.124 1.00 0.00 C ATOM 243 CG ASN A 20 0.108 -4.452 -1.008 1.00 0.00 C ATOM 244 OD1 ASN A 20 0.933 -4.631 -0.112 1.00 0.00 O ATOM 245 ND2 ASN A 20 -0.175 -5.378 -1.917 1.00 0.00 N ATOM 0 H ASN A 20 -3.161 -3.733 -1.290 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.267 -3.323 0.926 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.139 -3.093 -2.094 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.065 -2.313 -1.088 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.299 -6.281 -1.890 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.866 -5.186 -2.642 1.00 0.00 H new ATOM 252 N LYS A 21 -1.538 -0.880 1.216 1.00 0.00 N ATOM 253 CA LYS A 21 -1.793 0.530 1.483 1.00 0.00 C ATOM 254 C LYS A 21 -1.661 1.358 0.209 1.00 0.00 C ATOM 255 O LYS A 21 -0.889 1.034 -0.693 1.00 0.00 O ATOM 256 CB LYS A 21 -0.824 1.053 2.546 1.00 0.00 C ATOM 257 CG LYS A 21 -0.851 0.255 3.838 1.00 0.00 C ATOM 258 CD LYS A 21 0.186 0.760 4.828 1.00 0.00 C ATOM 259 CE LYS A 21 1.549 0.134 4.574 1.00 0.00 C ATOM 260 NZ LYS A 21 2.642 0.900 5.235 1.00 0.00 N ATOM 0 H LYS A 21 -0.959 -1.343 1.916 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.814 0.624 1.853 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.188 1.039 2.141 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.066 2.093 2.766 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.843 0.318 4.285 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.666 -0.797 3.621 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.263 1.845 4.754 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -0.137 0.532 5.844 1.00 0.00 H new ATOM 0 HE2 LYS A 21 1.551 -0.892 4.941 1.00 0.00 H new ATOM 0 HE3 LYS A 21 1.734 0.089 3.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.555 0.442 5.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.656 1.873 4.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.479 0.921 6.262 1.00 0.00 H new ATOM 274 N PRO A 22 -2.430 2.454 0.132 1.00 0.00 N ATOM 275 CA PRO A 22 -2.415 3.352 -1.027 1.00 0.00 C ATOM 276 C PRO A 22 -1.113 4.139 -1.133 1.00 0.00 C ATOM 277 O PRO A 22 -0.919 4.916 -2.069 1.00 0.00 O ATOM 278 CB PRO A 22 -3.590 4.296 -0.760 1.00 0.00 C ATOM 279 CG PRO A 22 -3.756 4.285 0.720 1.00 0.00 C ATOM 280 CD PRO A 22 -3.374 2.902 1.170 1.00 0.00 C ATOM 0 HA PRO A 22 -2.495 2.806 -1.967 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.382 5.301 -1.128 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.495 3.954 -1.262 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.122 5.037 1.189 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.784 4.516 0.999 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.910 2.914 2.156 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.242 2.246 1.234 1.00 0.00 H new ATOM 288 N THR A 23 -0.221 3.932 -0.169 1.00 0.00 N ATOM 289 CA THR A 23 1.062 4.623 -0.154 1.00 0.00 C ATOM 290 C THR A 23 2.185 3.707 -0.628 1.00 0.00 C ATOM 291 O THR A 23 3.250 4.173 -1.033 1.00 0.00 O ATOM 292 CB THR A 23 1.402 5.147 1.254 1.00 0.00 C ATOM 293 OG1 THR A 23 1.436 4.060 2.186 1.00 0.00 O ATOM 294 CG2 THR A 23 0.381 6.179 1.708 1.00 0.00 C ATOM 0 H THR A 23 -0.364 3.291 0.612 1.00 0.00 H new ATOM 0 HA THR A 23 0.974 5.468 -0.836 1.00 0.00 H new ATOM 0 HB THR A 23 2.382 5.622 1.214 1.00 0.00 H new ATOM 0 HG1 THR A 23 1.654 4.401 3.078 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.642 6.535 2.705 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.378 7.018 1.013 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.609 5.725 1.732 1.00 0.00 H new ATOM 302 N ARG A 24 1.940 2.402 -0.574 1.00 0.00 N ATOM 303 CA ARG A 24 2.931 1.420 -0.997 1.00 0.00 C ATOM 304 C ARG A 24 2.631 0.916 -2.405 1.00 0.00 C ATOM 305 O ARG A 24 1.756 0.076 -2.617 1.00 0.00 O ATOM 306 CB ARG A 24 2.965 0.244 -0.019 1.00 0.00 C ATOM 307 CG ARG A 24 4.171 -0.664 -0.200 1.00 0.00 C ATOM 308 CD ARG A 24 3.956 -2.015 0.465 1.00 0.00 C ATOM 309 NE ARG A 24 4.442 -2.031 1.842 1.00 0.00 N ATOM 310 CZ ARG A 24 5.700 -2.298 2.173 1.00 0.00 C ATOM 311 NH1 ARG A 24 6.594 -2.570 1.233 1.00 0.00 N ATOM 312 NH2 ARG A 24 6.067 -2.294 3.449 1.00 0.00 N ATOM 0 H ARG A 24 1.063 2.000 -0.241 1.00 0.00 H new ATOM 0 HA ARG A 24 3.907 1.906 -1.004 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.961 0.630 1.000 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.056 -0.345 -0.140 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.364 -0.807 -1.263 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.055 -0.186 0.223 1.00 0.00 H new ATOM 0 HD2 ARG A 24 2.894 -2.260 0.453 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.468 -2.787 -0.109 1.00 0.00 H new ATOM 0 HE ARG A 24 3.779 -1.826 2.590 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.317 -2.575 0.251 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.559 -2.775 1.491 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.382 -2.086 4.176 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.033 -2.499 3.702 1.00 0.00 H new ATOM 326 N PRO A 25 3.372 1.440 -3.393 1.00 0.00 N ATOM 327 CA PRO A 25 3.203 1.058 -4.798 1.00 0.00 C ATOM 328 C PRO A 25 3.670 -0.367 -5.071 1.00 0.00 C ATOM 329 O PRO A 25 3.679 -0.819 -6.215 1.00 0.00 O ATOM 330 CB PRO A 25 4.082 2.063 -5.546 1.00 0.00 C ATOM 331 CG PRO A 25 5.112 2.478 -4.554 1.00 0.00 C ATOM 332 CD PRO A 25 4.432 2.446 -3.213 1.00 0.00 C ATOM 0 HA PRO A 25 2.157 1.076 -5.103 1.00 0.00 H new ATOM 0 HB2 PRO A 25 4.540 1.611 -6.426 1.00 0.00 H new ATOM 0 HB3 PRO A 25 3.500 2.917 -5.893 1.00 0.00 H new ATOM 0 HG2 PRO A 25 5.967 1.803 -4.574 1.00 0.00 H new ATOM 0 HG3 PRO A 25 5.489 3.476 -4.777 1.00 0.00 H new ATOM 0 HD2 PRO A 25 5.123 2.164 -2.419 1.00 0.00 H new ATOM 0 HD3 PRO A 25 4.021 3.420 -2.947 1.00 0.00 H new ATOM 340 N GLY A 26 4.059 -1.071 -4.012 1.00 0.00 N ATOM 341 CA GLY A 26 4.522 -2.438 -4.160 1.00 0.00 C ATOM 342 C GLY A 26 3.807 -3.397 -3.229 1.00 0.00 C ATOM 343 O GLY A 26 3.163 -2.976 -2.268 1.00 0.00 O ATOM 0 H GLY A 26 4.062 -0.719 -3.055 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.373 -2.759 -5.191 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.594 -2.478 -3.965 1.00 0.00 H new ATOM 347 N CYS A 27 3.918 -4.690 -3.514 1.00 0.00 N ATOM 348 CA CYS A 27 3.276 -5.712 -2.696 1.00 0.00 C ATOM 349 C CYS A 27 4.245 -6.266 -1.657 1.00 0.00 C ATOM 350 O CYS A 27 5.458 -6.088 -1.768 1.00 0.00 O ATOM 351 CB CYS A 27 2.753 -6.847 -3.579 1.00 0.00 C ATOM 352 SG CYS A 27 2.561 -8.436 -2.710 1.00 0.00 S ATOM 0 H CYS A 27 4.447 -5.055 -4.306 1.00 0.00 H new ATOM 0 HA CYS A 27 2.438 -5.250 -2.174 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.789 -6.554 -3.996 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.435 -6.984 -4.418 1.00 0.00 H new ATOM 0 HG CYS A 27 1.380 -8.922 -2.951 1.00 0.00 H new ATOM 357 N GLU A 28 3.701 -6.939 -0.647 1.00 0.00 N ATOM 358 CA GLU A 28 4.519 -7.518 0.412 1.00 0.00 C ATOM 359 C GLU A 28 4.606 -9.035 0.264 1.00 0.00 C ATOM 360 O GLU A 28 5.665 -9.628 0.463 1.00 0.00 O ATOM 361 CB GLU A 28 3.943 -7.161 1.784 1.00 0.00 C ATOM 362 CG GLU A 28 4.668 -7.829 2.941 1.00 0.00 C ATOM 363 CD GLU A 28 5.955 -7.118 3.311 1.00 0.00 C ATOM 364 OE1 GLU A 28 5.889 -5.925 3.677 1.00 0.00 O ATOM 365 OE2 GLU A 28 7.027 -7.752 3.235 1.00 0.00 O ATOM 0 H GLU A 28 2.699 -7.096 -0.540 1.00 0.00 H new ATOM 0 HA GLU A 28 5.524 -7.104 0.328 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.984 -6.080 1.916 1.00 0.00 H new ATOM 0 HB3 GLU A 28 2.891 -7.446 1.812 1.00 0.00 H new ATOM 0 HG2 GLU A 28 4.010 -7.857 3.810 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.891 -8.863 2.677 1.00 0.00 H new ATOM 372 N MET A 29 3.484 -9.655 -0.086 1.00 0.00 N ATOM 373 CA MET A 29 3.433 -11.101 -0.262 1.00 0.00 C ATOM 374 C MET A 29 4.246 -11.530 -1.479 1.00 0.00 C ATOM 375 O MET A 29 5.361 -12.037 -1.347 1.00 0.00 O ATOM 376 CB MET A 29 1.984 -11.568 -0.412 1.00 0.00 C ATOM 377 CG MET A 29 1.166 -11.430 0.861 1.00 0.00 C ATOM 378 SD MET A 29 1.357 -12.842 1.966 1.00 0.00 S ATOM 379 CE MET A 29 2.320 -12.111 3.287 1.00 0.00 C ATOM 0 H MET A 29 2.598 -9.178 -0.253 1.00 0.00 H new ATOM 0 HA MET A 29 3.866 -11.565 0.624 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.506 -10.993 -1.205 1.00 0.00 H new ATOM 0 HB3 MET A 29 1.978 -12.612 -0.727 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.465 -10.521 1.384 1.00 0.00 H new ATOM 0 HG3 MET A 29 0.113 -11.317 0.601 1.00 0.00 H new ATOM 0 HE1 MET A 29 2.520 -12.863 4.050 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.264 -11.740 2.887 1.00 0.00 H new ATOM 0 HE3 MET A 29 1.763 -11.284 3.729 1.00 0.00 H new ATOM 389 N CYS A 30 3.682 -11.324 -2.665 1.00 0.00 N ATOM 390 CA CYS A 30 4.354 -11.690 -3.906 1.00 0.00 C ATOM 391 C CYS A 30 5.141 -10.508 -4.467 1.00 0.00 C ATOM 392 O CYS A 30 5.520 -10.502 -5.639 1.00 0.00 O ATOM 393 CB CYS A 30 3.335 -12.174 -4.938 1.00 0.00 C ATOM 394 SG CYS A 30 2.178 -10.885 -5.502 1.00 0.00 S ATOM 0 H CYS A 30 2.761 -10.905 -2.792 1.00 0.00 H new ATOM 0 HA CYS A 30 5.052 -12.498 -3.688 1.00 0.00 H new ATOM 0 HB2 CYS A 30 3.869 -12.571 -5.801 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.764 -12.998 -4.510 1.00 0.00 H new ATOM 0 HG CYS A 30 2.224 -9.874 -4.686 1.00 0.00 H new ATOM 399 N CYS A 31 5.383 -9.512 -3.623 1.00 0.00 N ATOM 400 CA CYS A 31 6.124 -8.324 -4.034 1.00 0.00 C ATOM 401 C CYS A 31 5.777 -7.936 -5.467 1.00 0.00 C ATOM 402 O CYS A 31 6.602 -7.371 -6.185 1.00 0.00 O ATOM 403 CB CYS A 31 7.628 -8.568 -3.909 1.00 0.00 C ATOM 404 SG CYS A 31 8.255 -8.461 -2.216 1.00 0.00 S ATOM 0 H CYS A 31 5.077 -9.503 -2.650 1.00 0.00 H new ATOM 0 HA CYS A 31 5.840 -7.503 -3.376 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.860 -9.555 -4.309 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.156 -7.842 -4.527 1.00 0.00 H new ATOM 0 HG CYS A 31 9.536 -8.684 -2.213 1.00 0.00 H new ATOM 410 N ARG A 32 4.551 -8.245 -5.878 1.00 0.00 N ATOM 411 CA ARG A 32 4.096 -7.931 -7.227 1.00 0.00 C ATOM 412 C ARG A 32 3.832 -6.435 -7.377 1.00 0.00 C ATOM 413 O ARG A 32 3.009 -5.865 -6.661 1.00 0.00 O ATOM 414 CB ARG A 32 2.827 -8.719 -7.556 1.00 0.00 C ATOM 415 CG ARG A 32 2.144 -8.267 -8.837 1.00 0.00 C ATOM 416 CD ARG A 32 1.279 -9.370 -9.426 1.00 0.00 C ATOM 417 NE ARG A 32 2.080 -10.432 -10.028 1.00 0.00 N ATOM 418 CZ ARG A 32 1.610 -11.287 -10.929 1.00 0.00 C ATOM 419 NH1 ARG A 32 0.349 -11.206 -11.330 1.00 0.00 N ATOM 420 NH2 ARG A 32 2.401 -12.226 -11.431 1.00 0.00 N ATOM 0 H ARG A 32 3.856 -8.712 -5.296 1.00 0.00 H new ATOM 0 HA ARG A 32 4.883 -8.215 -7.925 1.00 0.00 H new ATOM 0 HB2 ARG A 32 3.078 -9.776 -7.642 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.125 -8.624 -6.727 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.529 -7.391 -8.633 1.00 0.00 H new ATOM 0 HG3 ARG A 32 2.897 -7.966 -9.565 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.647 -9.792 -8.644 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.614 -8.946 -10.179 1.00 0.00 H new ATOM 0 HE ARG A 32 3.055 -10.522 -9.741 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.263 -10.486 -10.946 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.009 -11.864 -12.022 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.372 -12.292 -11.125 1.00 0.00 H new ATOM 0 HH22 ARG A 32 2.038 -12.882 -12.123 1.00 0.00 H new ATOM 434 N ALA A 33 4.535 -5.807 -8.313 1.00 0.00 N ATOM 435 CA ALA A 33 4.376 -4.379 -8.558 1.00 0.00 C ATOM 436 C ALA A 33 2.902 -4.004 -8.681 1.00 0.00 C ATOM 437 O ALA A 33 2.092 -4.788 -9.175 1.00 0.00 O ATOM 438 CB ALA A 33 5.132 -3.971 -9.814 1.00 0.00 C ATOM 0 H ALA A 33 5.220 -6.265 -8.914 1.00 0.00 H new ATOM 0 HA ALA A 33 4.792 -3.841 -7.706 1.00 0.00 H new ATOM 0 HB1 ALA A 33 5.004 -2.902 -9.984 1.00 0.00 H new ATOM 0 HB2 ALA A 33 6.192 -4.195 -9.690 1.00 0.00 H new ATOM 0 HB3 ALA A 33 4.742 -4.524 -10.669 1.00 0.00 H new ATOM 444 N ARG A 34 2.563 -2.802 -8.227 1.00 0.00 N ATOM 445 CA ARG A 34 1.187 -2.324 -8.285 1.00 0.00 C ATOM 446 C ARG A 34 0.722 -2.177 -9.730 1.00 0.00 C ATOM 447 O ARG A 34 1.462 -1.720 -10.602 1.00 0.00 O ATOM 448 CB ARG A 34 1.058 -0.985 -7.557 1.00 0.00 C ATOM 449 CG ARG A 34 -0.380 -0.540 -7.348 1.00 0.00 C ATOM 450 CD ARG A 34 -0.450 0.836 -6.704 1.00 0.00 C ATOM 451 NE ARG A 34 -0.186 1.904 -7.665 1.00 0.00 N ATOM 452 CZ ARG A 34 0.235 3.115 -7.320 1.00 0.00 C ATOM 453 NH1 ARG A 34 0.439 3.411 -6.044 1.00 0.00 N ATOM 454 NH2 ARG A 34 0.453 4.034 -8.252 1.00 0.00 N ATOM 0 H ARG A 34 3.222 -2.142 -7.815 1.00 0.00 H new ATOM 0 HA ARG A 34 0.553 -3.060 -7.791 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.551 -1.060 -6.588 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.587 -0.220 -8.125 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.899 -0.521 -8.306 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -0.898 -1.264 -6.719 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.437 0.980 -6.264 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.274 0.893 -5.891 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.333 1.709 -8.655 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.273 2.708 -5.324 1.00 0.00 H new ATOM 0 HH12 ARG A 34 0.762 4.342 -5.782 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.297 3.811 -9.235 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.776 4.964 -7.985 1.00 0.00 H new ATOM 468 N PRO A 35 -0.532 -2.572 -9.993 1.00 0.00 N ATOM 469 CA PRO A 35 -1.124 -2.494 -11.332 1.00 0.00 C ATOM 470 C PRO A 35 -1.382 -1.056 -11.768 1.00 0.00 C ATOM 471 O PRO A 35 -1.721 -0.201 -10.950 1.00 0.00 O ATOM 472 CB PRO A 35 -2.445 -3.252 -11.181 1.00 0.00 C ATOM 473 CG PRO A 35 -2.783 -3.140 -9.735 1.00 0.00 C ATOM 474 CD PRO A 35 -1.470 -3.127 -9.002 1.00 0.00 C ATOM 0 HA PRO A 35 -0.464 -2.908 -12.094 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -3.225 -2.816 -11.805 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -2.340 -4.294 -11.484 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -3.350 -2.230 -9.536 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -3.401 -3.978 -9.413 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -1.517 -2.511 -8.104 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -1.176 -4.128 -8.687 1.00 0.00 H new