USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 226 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 Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.737 K(o=-0.74,f=-5.2!) USER MOD Single : A 11 GLN : amide:sc= -0.048 X(o=-0.048,f=0) USER MOD Single : A 12 ASN : amide:sc= -1.65 K(o=-1.6,f=-0.25) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= 0.152 K(o=0.15,f=-5.7!) USER MOD Single : A 28 MET CE :methyl 177:sc= -6.71! (180deg=-7.02!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 58 N CYS A 5 -8.177 7.906 -2.104 1.00 0.00 N ATOM 59 CA CYS A 5 -8.924 7.401 -0.956 1.00 0.00 C ATOM 60 C CYS A 5 -10.397 7.184 -1.302 1.00 0.00 C ATOM 61 O CYS A 5 -11.235 7.042 -0.411 1.00 0.00 O ATOM 62 CB CYS A 5 -8.803 8.372 0.220 1.00 0.00 C ATOM 63 SG CYS A 5 -7.347 8.079 1.277 1.00 0.00 S ATOM 0 HA CYS A 5 -8.496 6.438 -0.676 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -8.760 9.390 -0.166 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -9.703 8.301 0.831 1.00 0.00 H new ATOM 68 N ILE A 6 -10.709 7.162 -2.596 1.00 0.00 N ATOM 69 CA ILE A 6 -12.080 6.964 -3.045 1.00 0.00 C ATOM 70 C ILE A 6 -12.243 5.619 -3.749 1.00 0.00 C ATOM 71 O ILE A 6 -13.304 4.998 -3.684 1.00 0.00 O ATOM 72 CB ILE A 6 -12.521 8.091 -4.001 1.00 0.00 C ATOM 73 CG1 ILE A 6 -14.010 7.966 -4.323 1.00 0.00 C ATOM 74 CG2 ILE A 6 -11.690 8.066 -5.277 1.00 0.00 C ATOM 75 CD1 ILE A 6 -14.549 9.115 -5.147 1.00 0.00 C ATOM 0 H ILE A 6 -10.031 7.279 -3.349 1.00 0.00 H new ATOM 0 HA ILE A 6 -12.711 6.980 -2.156 1.00 0.00 H new ATOM 0 HB ILE A 6 -12.356 9.048 -3.506 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -14.180 7.033 -4.860 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -14.571 7.904 -3.391 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -12.016 8.868 -5.939 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -10.638 8.205 -5.029 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -11.821 7.107 -5.778 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -15.611 8.959 -5.337 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -14.411 10.049 -4.603 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -14.014 9.165 -6.095 1.00 0.00 H new ATOM 87 N SER A 7 -11.186 5.176 -4.424 1.00 0.00 N ATOM 88 CA SER A 7 -11.214 3.907 -5.144 1.00 0.00 C ATOM 89 C SER A 7 -10.231 2.899 -4.548 1.00 0.00 C ATOM 90 O SER A 7 -10.289 1.710 -4.858 1.00 0.00 O ATOM 91 CB SER A 7 -10.895 4.131 -6.622 1.00 0.00 C ATOM 92 OG SER A 7 -12.078 4.327 -7.377 1.00 0.00 O ATOM 0 H SER A 7 -10.300 5.677 -4.487 1.00 0.00 H new ATOM 0 HA SER A 7 -12.219 3.495 -5.047 1.00 0.00 H new ATOM 0 HB2 SER A 7 -10.244 4.999 -6.729 1.00 0.00 H new ATOM 0 HB3 SER A 7 -10.349 3.273 -7.013 1.00 0.00 H new ATOM 0 HG SER A 7 -11.845 4.470 -8.318 1.00 0.00 H new ATOM 98 N ASN A 8 -9.326 3.378 -3.695 1.00 0.00 N ATOM 99 CA ASN A 8 -8.336 2.510 -3.066 1.00 0.00 C ATOM 100 C ASN A 8 -7.407 1.895 -4.114 1.00 0.00 C ATOM 101 O ASN A 8 -7.750 0.898 -4.749 1.00 0.00 O ATOM 102 CB ASN A 8 -9.030 1.403 -2.267 1.00 0.00 C ATOM 103 CG ASN A 8 -8.047 0.464 -1.596 1.00 0.00 C ATOM 104 OD1 ASN A 8 -7.581 -0.501 -2.202 1.00 0.00 O ATOM 105 ND2 ASN A 8 -7.726 0.742 -0.337 1.00 0.00 N ATOM 0 H ASN A 8 -9.259 4.359 -3.425 1.00 0.00 H new ATOM 0 HA ASN A 8 -7.737 3.116 -2.386 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -9.671 1.854 -1.509 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -9.677 0.831 -2.932 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -7.069 0.145 0.166 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -8.136 1.552 0.127 1.00 0.00 H new ATOM 112 N PRO A 9 -6.212 2.485 -4.311 1.00 0.00 N ATOM 113 CA PRO A 9 -5.237 1.988 -5.289 1.00 0.00 C ATOM 114 C PRO A 9 -4.617 0.655 -4.880 1.00 0.00 C ATOM 115 O PRO A 9 -3.966 -0.008 -5.688 1.00 0.00 O ATOM 116 CB PRO A 9 -4.168 3.084 -5.311 1.00 0.00 C ATOM 117 CG PRO A 9 -4.262 3.721 -3.969 1.00 0.00 C ATOM 118 CD PRO A 9 -5.718 3.680 -3.601 1.00 0.00 C ATOM 0 HA PRO A 9 -5.700 1.798 -6.257 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.176 2.668 -5.484 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.355 3.805 -6.107 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.658 3.184 -3.238 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.894 4.746 -3.996 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.859 3.595 -2.523 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.240 4.582 -3.920 1.00 0.00 H new ATOM 126 N CYS A 10 -4.818 0.264 -3.624 1.00 0.00 N ATOM 127 CA CYS A 10 -4.270 -0.993 -3.122 1.00 0.00 C ATOM 128 C CYS A 10 -4.761 -2.171 -3.959 1.00 0.00 C ATOM 129 O CYS A 10 -5.356 -1.985 -5.020 1.00 0.00 O ATOM 130 CB CYS A 10 -4.653 -1.201 -1.654 1.00 0.00 C ATOM 131 SG CYS A 10 -4.451 0.277 -0.604 1.00 0.00 S ATOM 0 H CYS A 10 -5.354 0.796 -2.938 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.184 -0.939 -3.198 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.692 -1.527 -1.605 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.046 -2.008 -1.244 1.00 0.00 H new ATOM 136 N GLN A 11 -4.504 -3.382 -3.476 1.00 0.00 N ATOM 137 CA GLN A 11 -4.917 -4.591 -4.180 1.00 0.00 C ATOM 138 C GLN A 11 -5.961 -5.357 -3.380 1.00 0.00 C ATOM 139 O GLN A 11 -7.046 -5.657 -3.878 1.00 0.00 O ATOM 140 CB GLN A 11 -3.710 -5.491 -4.438 1.00 0.00 C ATOM 141 CG GLN A 11 -3.792 -6.261 -5.746 1.00 0.00 C ATOM 142 CD GLN A 11 -4.589 -7.544 -5.617 1.00 0.00 C ATOM 143 OE1 GLN A 11 -5.630 -7.709 -6.253 1.00 0.00 O ATOM 144 NE2 GLN A 11 -4.102 -8.462 -4.790 1.00 0.00 N ATOM 0 H GLN A 11 -4.011 -3.553 -2.599 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.356 -4.292 -5.132 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.807 -4.881 -4.442 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.613 -6.199 -3.615 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.248 -5.629 -6.508 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.784 -6.496 -6.089 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.235 -8.283 -4.283 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -4.595 -9.346 -4.662 1.00 0.00 H new ATOM 153 N ASN A 12 -5.620 -5.671 -2.139 1.00 0.00 N ATOM 154 CA ASN A 12 -6.516 -6.406 -1.259 1.00 0.00 C ATOM 155 C ASN A 12 -7.407 -5.440 -0.473 1.00 0.00 C ATOM 156 O ASN A 12 -7.856 -4.428 -1.013 1.00 0.00 O ATOM 157 CB ASN A 12 -5.702 -7.294 -0.311 1.00 0.00 C ATOM 158 CG ASN A 12 -4.624 -8.078 -1.034 1.00 0.00 C ATOM 159 OD1 ASN A 12 -4.890 -9.127 -1.621 1.00 0.00 O ATOM 160 ND2 ASN A 12 -3.397 -7.572 -0.993 1.00 0.00 N ATOM 0 H ASN A 12 -4.724 -5.427 -1.717 1.00 0.00 H new ATOM 0 HA ASN A 12 -7.163 -7.043 -1.862 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -5.242 -6.673 0.458 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -6.372 -7.987 0.198 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -2.630 -8.056 -1.460 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.222 -6.699 -0.495 1.00 0.00 H new ATOM 167 N ASP A 13 -7.666 -5.748 0.795 1.00 0.00 N ATOM 168 CA ASP A 13 -8.505 -4.897 1.630 1.00 0.00 C ATOM 169 C ASP A 13 -7.664 -3.893 2.415 1.00 0.00 C ATOM 170 O ASP A 13 -7.951 -3.604 3.577 1.00 0.00 O ATOM 171 CB ASP A 13 -9.333 -5.749 2.594 1.00 0.00 C ATOM 172 CG ASP A 13 -10.392 -6.566 1.879 1.00 0.00 C ATOM 173 OD1 ASP A 13 -10.098 -7.091 0.784 1.00 0.00 O ATOM 174 OD2 ASP A 13 -11.514 -6.682 2.413 1.00 0.00 O ATOM 0 H ASP A 13 -7.307 -6.579 1.265 1.00 0.00 H new ATOM 0 HA ASP A 13 -9.176 -4.343 0.974 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -8.671 -6.418 3.144 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -9.812 -5.101 3.328 1.00 0.00 H new ATOM 179 N ALA A 14 -6.627 -3.364 1.775 1.00 0.00 N ATOM 180 CA ALA A 14 -5.750 -2.394 2.416 1.00 0.00 C ATOM 181 C ALA A 14 -6.410 -1.021 2.492 1.00 0.00 C ATOM 182 O ALA A 14 -7.457 -0.791 1.888 1.00 0.00 O ATOM 183 CB ALA A 14 -4.429 -2.304 1.666 1.00 0.00 C ATOM 0 H ALA A 14 -6.374 -3.591 0.813 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.558 -2.732 3.434 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.782 -1.576 2.155 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.943 -3.280 1.667 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.615 -1.992 0.638 1.00 0.00 H new ATOM 189 N THR A 15 -5.789 -0.113 3.238 1.00 0.00 N ATOM 190 CA THR A 15 -6.314 1.238 3.393 1.00 0.00 C ATOM 191 C THR A 15 -5.438 2.249 2.661 1.00 0.00 C ATOM 192 O THR A 15 -4.342 1.921 2.208 1.00 0.00 O ATOM 193 CB THR A 15 -6.407 1.604 4.875 1.00 0.00 C ATOM 194 OG1 THR A 15 -6.693 0.458 5.658 1.00 0.00 O ATOM 195 CG2 THR A 15 -7.470 2.639 5.172 1.00 0.00 C ATOM 0 H THR A 15 -4.921 -0.289 3.745 1.00 0.00 H new ATOM 0 HA THR A 15 -7.312 1.266 2.956 1.00 0.00 H new ATOM 0 HB THR A 15 -5.434 2.024 5.129 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.747 0.712 6.603 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.482 2.852 6.241 1.00 0.00 H new ATOM 0 HG22 THR A 15 -7.251 3.554 4.622 1.00 0.00 H new ATOM 0 HG23 THR A 15 -8.445 2.257 4.867 1.00 0.00 H new ATOM 203 N CYS A 16 -5.928 3.480 2.550 1.00 0.00 N ATOM 204 CA CYS A 16 -5.188 4.538 1.874 1.00 0.00 C ATOM 205 C CYS A 16 -4.540 5.480 2.882 1.00 0.00 C ATOM 206 O CYS A 16 -5.161 5.870 3.871 1.00 0.00 O ATOM 207 CB CYS A 16 -6.117 5.326 0.948 1.00 0.00 C ATOM 208 SG CYS A 16 -7.515 6.126 1.802 1.00 0.00 S ATOM 0 H CYS A 16 -6.834 3.768 2.920 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.401 4.073 1.280 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -5.535 6.090 0.432 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.508 4.653 0.185 1.00 0.00 H new ATOM 213 N LEU A 17 -3.287 5.841 2.625 1.00 0.00 N ATOM 214 CA LEU A 17 -2.553 6.738 3.511 1.00 0.00 C ATOM 215 C LEU A 17 -1.740 7.748 2.707 1.00 0.00 C ATOM 216 O LEU A 17 -0.566 7.521 2.414 1.00 0.00 O ATOM 217 CB LEU A 17 -1.631 5.936 4.431 1.00 0.00 C ATOM 218 CG LEU A 17 -1.503 6.483 5.854 1.00 0.00 C ATOM 219 CD1 LEU A 17 -1.017 7.924 5.831 1.00 0.00 C ATOM 220 CD2 LEU A 17 -2.831 6.376 6.586 1.00 0.00 C ATOM 0 H LEU A 17 -2.759 5.527 1.811 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.275 7.283 4.119 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.997 4.911 4.484 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.639 5.897 3.982 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.767 5.883 6.389 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.932 8.296 6.852 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.042 7.972 5.345 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.728 8.539 5.279 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -2.722 6.769 7.597 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.588 6.951 6.052 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.137 5.331 6.635 1.00 0.00 H new ATOM 232 N ASP A 18 -2.371 8.862 2.352 1.00 0.00 N ATOM 233 CA ASP A 18 -1.706 9.905 1.580 1.00 0.00 C ATOM 234 C ASP A 18 -1.541 11.175 2.408 1.00 0.00 C ATOM 235 O ASP A 18 -2.177 11.338 3.449 1.00 0.00 O ATOM 236 CB ASP A 18 -2.501 10.213 0.309 1.00 0.00 C ATOM 237 CG ASP A 18 -1.615 10.687 -0.827 1.00 0.00 C ATOM 238 OD1 ASP A 18 -0.420 10.323 -0.839 1.00 0.00 O ATOM 239 OD2 ASP A 18 -2.115 11.423 -1.703 1.00 0.00 O ATOM 0 H ASP A 18 -3.342 9.066 2.587 1.00 0.00 H new ATOM 0 HA ASP A 18 -0.716 9.541 1.304 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.041 9.319 -0.004 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.247 10.977 0.527 1.00 0.00 H new ATOM 244 N GLN A 19 -0.681 12.073 1.938 1.00 0.00 N ATOM 245 CA GLN A 19 -0.430 13.330 2.633 1.00 0.00 C ATOM 246 C GLN A 19 -0.113 14.446 1.641 1.00 0.00 C ATOM 247 O GLN A 19 -0.878 15.401 1.502 1.00 0.00 O ATOM 248 CB GLN A 19 0.725 13.167 3.624 1.00 0.00 C ATOM 249 CG GLN A 19 0.271 12.867 5.042 1.00 0.00 C ATOM 250 CD GLN A 19 1.422 12.839 6.029 1.00 0.00 C ATOM 251 OE1 GLN A 19 2.222 11.903 6.041 1.00 0.00 O ATOM 252 NE2 GLN A 19 1.513 13.869 6.862 1.00 0.00 N ATOM 0 H GLN A 19 -0.146 11.953 1.078 1.00 0.00 H new ATOM 0 HA GLN A 19 -1.333 13.601 3.180 1.00 0.00 H new ATOM 0 HB2 GLN A 19 1.376 12.362 3.282 1.00 0.00 H new ATOM 0 HB3 GLN A 19 1.321 14.079 3.628 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -0.453 13.620 5.355 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -0.241 11.905 5.060 1.00 0.00 H new ATOM 0 HE21 GLN A 19 0.828 14.623 6.817 1.00 0.00 H new ATOM 0 HE22 GLN A 19 2.268 13.906 7.547 1.00 0.00 H new ATOM 261 N ILE A 20 1.016 14.317 0.954 1.00 0.00 N ATOM 262 CA ILE A 20 1.434 15.313 -0.025 1.00 0.00 C ATOM 263 C ILE A 20 2.025 14.650 -1.265 1.00 0.00 C ATOM 264 O ILE A 20 1.585 14.904 -2.387 1.00 0.00 O ATOM 265 CB ILE A 20 2.473 16.285 0.566 1.00 0.00 C ATOM 266 CG1 ILE A 20 1.995 16.817 1.919 1.00 0.00 C ATOM 267 CG2 ILE A 20 2.737 17.431 -0.399 1.00 0.00 C ATOM 268 CD1 ILE A 20 2.631 16.120 3.101 1.00 0.00 C ATOM 0 H ILE A 20 1.659 13.532 1.057 1.00 0.00 H new ATOM 0 HA ILE A 20 0.542 15.874 -0.304 1.00 0.00 H new ATOM 0 HB ILE A 20 3.407 15.745 0.720 1.00 0.00 H new ATOM 0 HG12 ILE A 20 2.211 17.884 1.978 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.912 16.707 1.982 1.00 0.00 H new ATOM 0 HG21 ILE A 20 3.473 18.109 0.034 1.00 0.00 H new ATOM 0 HG22 ILE A 20 3.118 17.034 -1.340 1.00 0.00 H new ATOM 0 HG23 ILE A 20 1.809 17.973 -0.583 1.00 0.00 H new ATOM 0 HD11 ILE A 20 2.246 16.548 4.026 1.00 0.00 H new ATOM 0 HD12 ILE A 20 2.394 15.057 3.067 1.00 0.00 H new ATOM 0 HD13 ILE A 20 3.712 16.252 3.063 1.00 0.00 H new ATOM 280 N GLY A 21 3.023 13.798 -1.056 1.00 0.00 N ATOM 281 CA GLY A 21 3.658 13.111 -2.164 1.00 0.00 C ATOM 282 C GLY A 21 4.197 11.750 -1.771 1.00 0.00 C ATOM 283 O GLY A 21 5.150 11.255 -2.374 1.00 0.00 O ATOM 0 H GLY A 21 3.404 13.571 -0.137 1.00 0.00 H new ATOM 0 HA2 GLY A 21 2.939 12.993 -2.974 1.00 0.00 H new ATOM 0 HA3 GLY A 21 4.473 13.724 -2.548 1.00 0.00 H new ATOM 287 N GLU A 22 3.589 11.145 -0.755 1.00 0.00 N ATOM 288 CA GLU A 22 4.014 9.833 -0.281 1.00 0.00 C ATOM 289 C GLU A 22 2.809 8.963 0.061 1.00 0.00 C ATOM 290 O GLU A 22 2.342 8.953 1.199 1.00 0.00 O ATOM 291 CB GLU A 22 4.918 9.979 0.945 1.00 0.00 C ATOM 292 CG GLU A 22 5.441 8.654 1.475 1.00 0.00 C ATOM 293 CD GLU A 22 6.884 8.740 1.934 1.00 0.00 C ATOM 294 OE1 GLU A 22 7.788 8.573 1.089 1.00 0.00 O ATOM 295 OE2 GLU A 22 7.109 8.975 3.140 1.00 0.00 O ATOM 0 H GLU A 22 2.801 11.543 -0.244 1.00 0.00 H new ATOM 0 HA GLU A 22 4.574 9.348 -1.081 1.00 0.00 H new ATOM 0 HB2 GLU A 22 5.763 10.618 0.689 1.00 0.00 H new ATOM 0 HB3 GLU A 22 4.365 10.485 1.736 1.00 0.00 H new ATOM 0 HG2 GLU A 22 4.817 8.328 2.307 1.00 0.00 H new ATOM 0 HG3 GLU A 22 5.355 7.896 0.696 1.00 0.00 H new ATOM 302 N PHE A 23 2.310 8.236 -0.933 1.00 0.00 N ATOM 303 CA PHE A 23 1.158 7.362 -0.737 1.00 0.00 C ATOM 304 C PHE A 23 1.599 5.961 -0.324 1.00 0.00 C ATOM 305 O PHE A 23 2.638 5.472 -0.767 1.00 0.00 O ATOM 306 CB PHE A 23 0.324 7.291 -2.017 1.00 0.00 C ATOM 307 CG PHE A 23 -0.976 6.560 -1.844 1.00 0.00 C ATOM 308 CD1 PHE A 23 -1.029 5.180 -1.950 1.00 0.00 C ATOM 309 CD2 PHE A 23 -2.144 7.254 -1.573 1.00 0.00 C ATOM 310 CE1 PHE A 23 -2.223 4.505 -1.789 1.00 0.00 C ATOM 311 CE2 PHE A 23 -3.342 6.584 -1.411 1.00 0.00 C ATOM 312 CZ PHE A 23 -3.381 5.208 -1.520 1.00 0.00 C ATOM 0 H PHE A 23 2.684 8.234 -1.882 1.00 0.00 H new ATOM 0 HA PHE A 23 0.548 7.780 0.064 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.119 8.304 -2.364 1.00 0.00 H new ATOM 0 HB3 PHE A 23 0.908 6.799 -2.795 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -0.126 4.626 -2.161 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.118 8.330 -1.487 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -2.251 3.429 -1.873 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -4.246 7.136 -1.200 1.00 0.00 H new ATOM 0 HZ PHE A 23 -4.316 4.682 -1.395 1.00 0.00 H new ATOM 322 N GLN A 24 0.802 5.323 0.525 1.00 0.00 N ATOM 323 CA GLN A 24 1.110 3.977 0.998 1.00 0.00 C ATOM 324 C GLN A 24 -0.169 3.202 1.309 1.00 0.00 C ATOM 325 O GLN A 24 -1.196 3.789 1.647 1.00 0.00 O ATOM 326 CB GLN A 24 1.999 4.043 2.242 1.00 0.00 C ATOM 327 CG GLN A 24 3.415 3.547 2.004 1.00 0.00 C ATOM 328 CD GLN A 24 3.551 2.051 2.205 1.00 0.00 C ATOM 329 OE1 GLN A 24 2.578 1.306 2.082 1.00 0.00 O ATOM 330 NE2 GLN A 24 4.762 1.603 2.517 1.00 0.00 N ATOM 0 H GLN A 24 -0.062 5.715 0.900 1.00 0.00 H new ATOM 0 HA GLN A 24 1.645 3.453 0.206 1.00 0.00 H new ATOM 0 HB2 GLN A 24 2.038 5.073 2.596 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.544 3.450 3.036 1.00 0.00 H new ATOM 0 HG2 GLN A 24 3.720 3.802 0.989 1.00 0.00 H new ATOM 0 HG3 GLN A 24 4.095 4.064 2.681 1.00 0.00 H new ATOM 0 HE21 GLN A 24 5.540 2.257 2.609 1.00 0.00 H new ATOM 0 HE22 GLN A 24 4.914 0.605 2.665 1.00 0.00 H new ATOM 339 N CYS A 25 -0.093 1.881 1.191 1.00 0.00 N ATOM 340 CA CYS A 25 -1.242 1.021 1.460 1.00 0.00 C ATOM 341 C CYS A 25 -0.989 0.144 2.682 1.00 0.00 C ATOM 342 O CYS A 25 0.043 -0.519 2.779 1.00 0.00 O ATOM 343 CB CYS A 25 -1.539 0.136 0.245 1.00 0.00 C ATOM 344 SG CYS A 25 -2.576 0.930 -1.026 1.00 0.00 S ATOM 0 H CYS A 25 0.751 1.382 0.911 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.102 1.660 1.660 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.595 -0.166 -0.209 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.034 -0.773 0.585 1.00 0.00 H new ATOM 349 N ILE A 26 -1.941 0.135 3.610 1.00 0.00 N ATOM 350 CA ILE A 26 -1.819 -0.673 4.817 1.00 0.00 C ATOM 351 C ILE A 26 -2.407 -2.060 4.591 1.00 0.00 C ATOM 352 O ILE A 26 -3.577 -2.195 4.238 1.00 0.00 O ATOM 353 CB ILE A 26 -2.525 -0.018 6.018 1.00 0.00 C ATOM 354 CG1 ILE A 26 -2.093 1.443 6.158 1.00 0.00 C ATOM 355 CG2 ILE A 26 -2.220 -0.791 7.293 1.00 0.00 C ATOM 356 CD1 ILE A 26 -0.622 1.611 6.471 1.00 0.00 C ATOM 0 H ILE A 26 -2.803 0.677 3.549 1.00 0.00 H new ATOM 0 HA ILE A 26 -0.755 -0.752 5.042 1.00 0.00 H new ATOM 0 HB ILE A 26 -3.601 -0.043 5.848 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -2.322 1.971 5.233 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -2.680 1.913 6.947 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.725 -0.318 8.135 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.572 -1.817 7.189 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -1.144 -0.792 7.469 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -0.387 2.672 6.556 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -0.391 1.111 7.412 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.027 1.171 5.671 1.00 0.00 H new ATOM 368 N CYS A 27 -1.589 -3.086 4.782 1.00 0.00 N ATOM 369 CA CYS A 27 -2.033 -4.461 4.580 1.00 0.00 C ATOM 370 C CYS A 27 -1.709 -5.335 5.791 1.00 0.00 C ATOM 371 O CYS A 27 -1.364 -4.830 6.859 1.00 0.00 O ATOM 372 CB CYS A 27 -1.381 -5.032 3.319 1.00 0.00 C ATOM 373 SG CYS A 27 0.408 -4.705 3.197 1.00 0.00 S ATOM 0 H CYS A 27 -0.617 -2.994 5.076 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.116 -4.458 4.457 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.546 -6.109 3.293 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.877 -4.612 2.444 1.00 0.00 H new ATOM 378 N MET A 28 -1.835 -6.648 5.616 1.00 0.00 N ATOM 379 CA MET A 28 -1.570 -7.597 6.691 1.00 0.00 C ATOM 380 C MET A 28 -0.104 -8.030 6.698 1.00 0.00 C ATOM 381 O MET A 28 0.433 -8.425 5.664 1.00 0.00 O ATOM 382 CB MET A 28 -2.460 -8.833 6.522 1.00 0.00 C ATOM 383 CG MET A 28 -3.722 -8.804 7.367 1.00 0.00 C ATOM 384 SD MET A 28 -3.390 -8.824 9.142 1.00 0.00 S ATOM 385 CE MET A 28 -1.992 -9.944 9.235 1.00 0.00 C ATOM 0 H MET A 28 -2.120 -7.079 4.736 1.00 0.00 H new ATOM 0 HA MET A 28 -1.791 -7.104 7.638 1.00 0.00 H new ATOM 0 HB2 MET A 28 -2.739 -8.926 5.473 1.00 0.00 H new ATOM 0 HB3 MET A 28 -1.883 -9.722 6.779 1.00 0.00 H new ATOM 0 HG2 MET A 28 -4.296 -7.910 7.121 1.00 0.00 H new ATOM 0 HG3 MET A 28 -4.343 -9.662 7.110 1.00 0.00 H new ATOM 0 HE1 MET A 28 -1.646 -10.010 10.267 1.00 0.00 H new ATOM 0 HE2 MET A 28 -2.294 -10.933 8.890 1.00 0.00 H new ATOM 0 HE3 MET A 28 -1.184 -9.571 8.605 1.00 0.00 H new ATOM 395 N PRO A 29 0.563 -7.975 7.871 1.00 0.00 N ATOM 396 CA PRO A 29 1.964 -8.377 8.014 1.00 0.00 C ATOM 397 C PRO A 29 2.299 -9.613 7.184 1.00 0.00 C ATOM 398 O PRO A 29 2.026 -10.742 7.594 1.00 0.00 O ATOM 399 CB PRO A 29 2.099 -8.684 9.517 1.00 0.00 C ATOM 400 CG PRO A 29 0.756 -8.414 10.124 1.00 0.00 C ATOM 401 CD PRO A 29 0.022 -7.534 9.157 1.00 0.00 C ATOM 0 HA PRO A 29 2.647 -7.604 7.662 1.00 0.00 H new ATOM 0 HB2 PRO A 29 2.397 -9.720 9.677 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.865 -8.058 9.974 1.00 0.00 H new ATOM 0 HG2 PRO A 29 0.212 -9.344 10.293 1.00 0.00 H new ATOM 0 HG3 PRO A 29 0.859 -7.925 11.093 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -1.057 -7.675 9.215 1.00 0.00 H new ATOM 0 HD3 PRO A 29 0.215 -6.477 9.340 1.00 0.00 H new ATOM 409 N GLY A 30 2.884 -9.389 6.013 1.00 0.00 N ATOM 410 CA GLY A 30 3.240 -10.489 5.137 1.00 0.00 C ATOM 411 C GLY A 30 2.928 -10.193 3.680 1.00 0.00 C ATOM 412 O GLY A 30 3.360 -10.923 2.787 1.00 0.00 O ATOM 0 H GLY A 30 3.118 -8.463 5.654 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.303 -10.704 5.242 1.00 0.00 H new ATOM 0 HA3 GLY A 30 2.702 -11.385 5.446 1.00 0.00 H new ATOM 416 N TYR A 31 2.180 -9.120 3.439 1.00 0.00 N ATOM 417 CA TYR A 31 1.814 -8.728 2.084 1.00 0.00 C ATOM 418 C TYR A 31 2.864 -7.787 1.500 1.00 0.00 C ATOM 419 O TYR A 31 2.925 -6.611 1.859 1.00 0.00 O ATOM 420 CB TYR A 31 0.443 -8.045 2.083 1.00 0.00 C ATOM 421 CG TYR A 31 -0.719 -8.999 2.263 1.00 0.00 C ATOM 422 CD1 TYR A 31 -0.751 -9.898 3.323 1.00 0.00 C ATOM 423 CD2 TYR A 31 -1.785 -9.000 1.372 1.00 0.00 C ATOM 424 CE1 TYR A 31 -1.811 -10.769 3.487 1.00 0.00 C ATOM 425 CE2 TYR A 31 -2.848 -9.867 1.530 1.00 0.00 C ATOM 426 CZ TYR A 31 -2.856 -10.751 2.588 1.00 0.00 C ATOM 427 OH TYR A 31 -3.914 -11.616 2.750 1.00 0.00 O ATOM 0 H TYR A 31 1.815 -8.506 4.167 1.00 0.00 H new ATOM 0 HA TYR A 31 1.764 -9.625 1.466 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.417 -7.303 2.881 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.317 -7.508 1.143 1.00 0.00 H new ATOM 0 HD1 TYR A 31 0.066 -9.916 4.029 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.782 -8.310 0.541 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.821 -11.461 4.316 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -3.669 -9.853 0.828 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.566 -11.474 2.032 1.00 0.00 H new ATOM 437 N GLU A 32 3.694 -8.314 0.605 1.00 0.00 N ATOM 438 CA GLU A 32 4.747 -7.521 -0.020 1.00 0.00 C ATOM 439 C GLU A 32 4.252 -6.854 -1.298 1.00 0.00 C ATOM 440 O GLU A 32 3.086 -6.988 -1.671 1.00 0.00 O ATOM 441 CB GLU A 32 5.962 -8.402 -0.325 1.00 0.00 C ATOM 442 CG GLU A 32 7.274 -7.824 0.180 1.00 0.00 C ATOM 443 CD GLU A 32 8.182 -8.879 0.781 1.00 0.00 C ATOM 444 OE1 GLU A 32 8.710 -9.714 0.018 1.00 0.00 O ATOM 445 OE2 GLU A 32 8.366 -8.869 2.017 1.00 0.00 O ATOM 0 H GLU A 32 3.658 -9.286 0.297 1.00 0.00 H new ATOM 0 HA GLU A 32 5.038 -6.738 0.680 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.810 -9.384 0.124 1.00 0.00 H new ATOM 0 HB3 GLU A 32 6.031 -8.551 -1.403 1.00 0.00 H new ATOM 0 HG2 GLU A 32 7.791 -7.331 -0.644 1.00 0.00 H new ATOM 0 HG3 GLU A 32 7.066 -7.060 0.929 1.00 0.00 H new ATOM 452 N GLY A 33 5.148 -6.131 -1.965 1.00 0.00 N ATOM 453 CA GLY A 33 4.789 -5.448 -3.193 1.00 0.00 C ATOM 454 C GLY A 33 4.772 -3.940 -3.032 1.00 0.00 C ATOM 455 O GLY A 33 5.177 -3.418 -1.993 1.00 0.00 O ATOM 0 H GLY A 33 6.118 -6.007 -1.675 1.00 0.00 H new ATOM 0 HA2 GLY A 33 5.497 -5.719 -3.977 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.806 -5.787 -3.520 1.00 0.00 H new ATOM 459 N VAL A 34 4.303 -3.240 -4.059 1.00 0.00 N ATOM 460 CA VAL A 34 4.235 -1.784 -4.022 1.00 0.00 C ATOM 461 C VAL A 34 2.899 -1.315 -3.456 1.00 0.00 C ATOM 462 O VAL A 34 2.815 -0.260 -2.828 1.00 0.00 O ATOM 463 CB VAL A 34 4.433 -1.173 -5.422 1.00 0.00 C ATOM 464 CG1 VAL A 34 5.829 -1.475 -5.944 1.00 0.00 C ATOM 465 CG2 VAL A 34 3.371 -1.684 -6.387 1.00 0.00 C ATOM 0 H VAL A 34 3.965 -3.657 -4.926 1.00 0.00 H new ATOM 0 HA VAL A 34 5.043 -1.445 -3.373 1.00 0.00 H new ATOM 0 HB VAL A 34 4.326 -0.091 -5.343 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.950 -1.035 -6.934 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.570 -1.052 -5.266 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.968 -2.554 -6.007 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.529 -1.240 -7.370 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.441 -2.769 -6.463 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.383 -1.409 -6.019 1.00 0.00 H new ATOM 475 N TYR A 35 1.858 -2.111 -3.679 1.00 0.00 N ATOM 476 CA TYR A 35 0.526 -1.785 -3.188 1.00 0.00 C ATOM 477 C TYR A 35 -0.032 -2.925 -2.341 1.00 0.00 C ATOM 478 O TYR A 35 -1.246 -3.118 -2.263 1.00 0.00 O ATOM 479 CB TYR A 35 -0.417 -1.493 -4.356 1.00 0.00 C ATOM 480 CG TYR A 35 -0.443 -0.037 -4.765 1.00 0.00 C ATOM 481 CD1 TYR A 35 -0.515 0.971 -3.811 1.00 0.00 C ATOM 482 CD2 TYR A 35 -0.399 0.329 -6.104 1.00 0.00 C ATOM 483 CE1 TYR A 35 -0.540 2.302 -4.181 1.00 0.00 C ATOM 484 CE2 TYR A 35 -0.423 1.658 -6.482 1.00 0.00 C ATOM 485 CZ TYR A 35 -0.494 2.640 -5.517 1.00 0.00 C ATOM 486 OH TYR A 35 -0.519 3.965 -5.890 1.00 0.00 O ATOM 0 H TYR A 35 1.913 -2.988 -4.198 1.00 0.00 H new ATOM 0 HA TYR A 35 0.603 -0.894 -2.565 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -0.118 -2.097 -5.213 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -1.426 -1.803 -4.084 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.552 0.710 -2.764 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -0.345 -0.438 -6.863 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -0.595 3.074 -3.428 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -0.386 1.926 -7.528 1.00 0.00 H new ATOM 0 HH TYR A 35 -0.479 4.031 -6.867 1.00 0.00 H new ATOM 496 N CYS A 36 0.863 -3.679 -1.711 1.00 0.00 N ATOM 497 CA CYS A 36 0.463 -4.801 -0.871 1.00 0.00 C ATOM 498 C CYS A 36 -0.310 -5.837 -1.680 1.00 0.00 C ATOM 499 O CYS A 36 -1.541 -5.821 -1.716 1.00 0.00 O ATOM 500 CB CYS A 36 -0.389 -4.309 0.299 1.00 0.00 C ATOM 501 SG CYS A 36 0.561 -3.460 1.602 1.00 0.00 S ATOM 0 H CYS A 36 1.871 -3.533 -1.767 1.00 0.00 H new ATOM 0 HA CYS A 36 1.365 -5.272 -0.481 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.152 -3.630 -0.081 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.910 -5.160 0.739 1.00 0.00 H new ATOM 506 N GLU A 37 0.422 -6.737 -2.331 1.00 0.00 N ATOM 507 CA GLU A 37 -0.194 -7.781 -3.141 1.00 0.00 C ATOM 508 C GLU A 37 0.763 -8.952 -3.340 1.00 0.00 C ATOM 509 O GLU A 37 0.804 -9.559 -4.411 1.00 0.00 O ATOM 510 CB GLU A 37 -0.620 -7.218 -4.499 1.00 0.00 C ATOM 511 CG GLU A 37 0.411 -6.300 -5.134 1.00 0.00 C ATOM 512 CD GLU A 37 1.493 -7.062 -5.875 1.00 0.00 C ATOM 513 OE1 GLU A 37 1.147 -7.892 -6.741 1.00 0.00 O ATOM 514 OE2 GLU A 37 2.686 -6.827 -5.588 1.00 0.00 O ATOM 0 H GLU A 37 1.441 -6.763 -2.313 1.00 0.00 H new ATOM 0 HA GLU A 37 -1.076 -8.143 -2.613 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -0.822 -8.046 -5.178 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.555 -6.670 -4.378 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -0.089 -5.622 -5.825 1.00 0.00 H new ATOM 0 HG3 GLU A 37 0.870 -5.685 -4.360 1.00 0.00 H new ATOM 521 N ILE A 38 1.531 -9.265 -2.302 1.00 0.00 N ATOM 522 CA ILE A 38 2.487 -10.365 -2.359 1.00 0.00 C ATOM 523 C ILE A 38 2.576 -11.085 -1.019 1.00 0.00 C ATOM 524 O ILE A 38 2.220 -12.260 -0.909 1.00 0.00 O ATOM 525 CB ILE A 38 3.891 -9.868 -2.757 1.00 0.00 C ATOM 526 CG1 ILE A 38 3.815 -9.019 -4.029 1.00 0.00 C ATOM 527 CG2 ILE A 38 4.837 -11.044 -2.952 1.00 0.00 C ATOM 528 CD1 ILE A 38 3.403 -9.803 -5.255 1.00 0.00 C ATOM 0 H ILE A 38 1.510 -8.772 -1.410 1.00 0.00 H new ATOM 0 HA ILE A 38 2.126 -11.059 -3.118 1.00 0.00 H new ATOM 0 HB ILE A 38 4.281 -9.246 -1.951 1.00 0.00 H new ATOM 0 HG12 ILE A 38 3.106 -8.207 -3.872 1.00 0.00 H new ATOM 0 HG13 ILE A 38 4.788 -8.562 -4.210 1.00 0.00 H new ATOM 0 HG21 ILE A 38 5.823 -10.675 -3.233 1.00 0.00 H new ATOM 0 HG22 ILE A 38 4.912 -11.609 -2.023 1.00 0.00 H new ATOM 0 HG23 ILE A 38 4.454 -11.692 -3.741 1.00 0.00 H new ATOM 0 HD11 ILE A 38 3.370 -9.138 -6.118 1.00 0.00 H new ATOM 0 HD12 ILE A 38 4.125 -10.599 -5.437 1.00 0.00 H new ATOM 0 HD13 ILE A 38 2.416 -10.238 -5.094 1.00 0.00 H new