USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 205 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 12 ASN : amide:sc= -0.11 K(o=-0.14,f=2.3) USER MOD Set 1.2: A 31 TYR OH : rot 180:sc= -0.0257 USER MOD Single : A 8 ASN : amide:sc= -0.254 K(o=-0.25,f=-2.4!) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 20:sc= 0.527 USER MOD Single : A 19 GLN : amide:sc= -0.02 X(o=-0.02,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.234 K(o=-0.23,f=-1.3!) USER MOD Single : A 28 MET CE :methyl 172:sc= -0.116 (180deg=-0.29) USER MOD Single : A 35 TYR OH : rot -50:sc= 0.121 USER MOD ----------------------------------------------------------------- ATOM 98 N ASN A 8 -4.284 -1.602 6.547 1.00 0.00 N ATOM 99 CA ASN A 8 -3.798 -2.367 5.405 1.00 0.00 C ATOM 100 C ASN A 8 -4.929 -2.656 4.418 1.00 0.00 C ATOM 101 O ASN A 8 -5.903 -3.326 4.762 1.00 0.00 O ATOM 102 CB ASN A 8 -3.168 -3.680 5.878 1.00 0.00 C ATOM 103 CG ASN A 8 -1.809 -3.928 5.254 1.00 0.00 C ATOM 104 OD1 ASN A 8 -0.774 -3.689 5.877 1.00 0.00 O ATOM 105 ND2 ASN A 8 -1.806 -4.410 4.016 1.00 0.00 N ATOM 0 HA ASN A 8 -3.042 -1.771 4.895 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.068 -3.661 6.963 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -3.833 -4.508 5.633 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -0.922 -4.597 3.544 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -2.688 -4.593 3.538 1.00 0.00 H new ATOM 112 N PRO A 9 -4.818 -2.162 3.170 1.00 0.00 N ATOM 113 CA PRO A 9 -5.844 -2.386 2.144 1.00 0.00 C ATOM 114 C PRO A 9 -5.971 -3.860 1.782 1.00 0.00 C ATOM 115 O PRO A 9 -7.056 -4.341 1.455 1.00 0.00 O ATOM 116 CB PRO A 9 -5.340 -1.576 0.944 1.00 0.00 C ATOM 117 CG PRO A 9 -3.875 -1.425 1.169 1.00 0.00 C ATOM 118 CD PRO A 9 -3.692 -1.360 2.659 1.00 0.00 C ATOM 0 HA PRO A 9 -6.836 -2.085 2.482 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.544 -2.092 0.006 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -5.833 -0.605 0.888 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.326 -2.265 0.744 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.497 -0.522 0.689 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -2.731 -1.773 2.965 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -3.729 -0.334 3.025 1.00 0.00 H new ATOM 126 N CYS A 10 -4.851 -4.573 1.848 1.00 0.00 N ATOM 127 CA CYS A 10 -4.826 -5.993 1.534 1.00 0.00 C ATOM 128 C CYS A 10 -5.457 -6.811 2.657 1.00 0.00 C ATOM 129 O CYS A 10 -5.238 -6.530 3.835 1.00 0.00 O ATOM 130 CB CYS A 10 -3.384 -6.449 1.298 1.00 0.00 C ATOM 131 SG CYS A 10 -2.660 -5.852 -0.265 1.00 0.00 S ATOM 0 H CYS A 10 -3.946 -4.186 2.118 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.408 -6.155 0.627 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.765 -6.105 2.127 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.353 -7.539 1.307 1.00 0.00 H new ATOM 136 N GLN A 11 -6.236 -7.824 2.287 1.00 0.00 N ATOM 137 CA GLN A 11 -6.890 -8.680 3.272 1.00 0.00 C ATOM 138 C GLN A 11 -6.015 -9.880 3.600 1.00 0.00 C ATOM 139 O GLN A 11 -6.484 -11.016 3.667 1.00 0.00 O ATOM 140 CB GLN A 11 -8.255 -9.142 2.762 1.00 0.00 C ATOM 141 CG GLN A 11 -9.184 -8.000 2.387 1.00 0.00 C ATOM 142 CD GLN A 11 -10.168 -7.663 3.490 1.00 0.00 C ATOM 143 OE1 GLN A 11 -11.121 -8.403 3.735 1.00 0.00 O ATOM 144 NE2 GLN A 11 -9.942 -6.539 4.161 1.00 0.00 N ATOM 0 H GLN A 11 -6.429 -8.071 1.316 1.00 0.00 H new ATOM 0 HA GLN A 11 -7.040 -8.100 4.183 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -8.110 -9.782 1.892 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -8.733 -9.751 3.529 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -8.591 -7.116 2.152 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -9.733 -8.265 1.484 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -9.139 -5.956 3.924 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -10.571 -6.259 4.913 1.00 0.00 H new ATOM 153 N ASN A 12 -4.737 -9.605 3.805 1.00 0.00 N ATOM 154 CA ASN A 12 -3.763 -10.633 4.131 1.00 0.00 C ATOM 155 C ASN A 12 -2.645 -10.036 4.985 1.00 0.00 C ATOM 156 O ASN A 12 -2.825 -8.982 5.595 1.00 0.00 O ATOM 157 CB ASN A 12 -3.205 -11.239 2.839 1.00 0.00 C ATOM 158 CG ASN A 12 -4.014 -12.433 2.365 1.00 0.00 C ATOM 159 OD1 ASN A 12 -3.804 -13.558 2.818 1.00 0.00 O ATOM 160 ND2 ASN A 12 -4.943 -12.192 1.447 1.00 0.00 N ATOM 0 H ASN A 12 -4.346 -8.664 3.750 1.00 0.00 H new ATOM 0 HA ASN A 12 -4.243 -11.426 4.705 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.194 -10.478 2.059 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.171 -11.545 3.001 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -5.517 -12.956 1.089 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -5.083 -11.243 1.100 1.00 0.00 H new ATOM 167 N ASP A 13 -1.490 -10.695 5.022 1.00 0.00 N ATOM 168 CA ASP A 13 -0.361 -10.199 5.799 1.00 0.00 C ATOM 169 C ASP A 13 0.516 -9.276 4.952 1.00 0.00 C ATOM 170 O ASP A 13 1.738 -9.266 5.093 1.00 0.00 O ATOM 171 CB ASP A 13 0.472 -11.367 6.331 1.00 0.00 C ATOM 172 CG ASP A 13 0.910 -11.157 7.767 1.00 0.00 C ATOM 173 OD1 ASP A 13 1.407 -10.054 8.082 1.00 0.00 O ATOM 174 OD2 ASP A 13 0.756 -12.094 8.578 1.00 0.00 O ATOM 0 H ASP A 13 -1.313 -11.568 4.526 1.00 0.00 H new ATOM 0 HA ASP A 13 -0.752 -9.629 6.642 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -0.110 -12.286 6.262 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.352 -11.499 5.701 1.00 0.00 H new ATOM 179 N ALA A 14 -0.118 -8.504 4.071 1.00 0.00 N ATOM 180 CA ALA A 14 0.591 -7.585 3.199 1.00 0.00 C ATOM 181 C ALA A 14 0.970 -6.302 3.933 1.00 0.00 C ATOM 182 O ALA A 14 0.748 -6.172 5.137 1.00 0.00 O ATOM 183 CB ALA A 14 -0.275 -7.271 1.994 1.00 0.00 C ATOM 0 H ALA A 14 -1.130 -8.501 3.946 1.00 0.00 H new ATOM 0 HA ALA A 14 1.517 -8.058 2.871 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.253 -6.581 1.336 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.494 -8.192 1.454 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.208 -6.814 2.325 1.00 0.00 H new ATOM 189 N THR A 15 1.544 -5.361 3.194 1.00 0.00 N ATOM 190 CA THR A 15 1.959 -4.083 3.763 1.00 0.00 C ATOM 191 C THR A 15 1.391 -2.922 2.949 1.00 0.00 C ATOM 192 O THR A 15 1.351 -2.976 1.720 1.00 0.00 O ATOM 193 CB THR A 15 3.487 -4.000 3.805 1.00 0.00 C ATOM 194 OG1 THR A 15 4.018 -4.991 4.663 1.00 0.00 O ATOM 195 CG2 THR A 15 4.011 -2.663 4.281 1.00 0.00 C ATOM 0 H THR A 15 1.734 -5.458 2.197 1.00 0.00 H new ATOM 0 HA THR A 15 1.571 -4.013 4.779 1.00 0.00 H new ATOM 0 HB THR A 15 3.806 -4.149 2.773 1.00 0.00 H new ATOM 0 HG1 THR A 15 4.996 -4.923 4.675 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.101 -2.680 4.284 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.662 -1.876 3.612 1.00 0.00 H new ATOM 0 HG23 THR A 15 3.648 -2.468 5.290 1.00 0.00 H new ATOM 202 N CYS A 16 0.949 -1.875 3.642 1.00 0.00 N ATOM 203 CA CYS A 16 0.384 -0.708 2.975 1.00 0.00 C ATOM 204 C CYS A 16 1.453 0.347 2.713 1.00 0.00 C ATOM 205 O CYS A 16 2.153 0.779 3.629 1.00 0.00 O ATOM 206 CB CYS A 16 -0.754 -0.113 3.813 1.00 0.00 C ATOM 207 SG CYS A 16 -0.212 0.741 5.329 1.00 0.00 S ATOM 0 H CYS A 16 0.971 -1.812 4.660 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.016 -1.031 2.014 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.313 0.590 3.196 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.442 -0.913 4.088 1.00 0.00 H new ATOM 0 HG CYS A 16 1.043 1.062 5.221 1.00 0.00 H new ATOM 212 N LEU A 17 1.572 0.759 1.455 1.00 0.00 N ATOM 213 CA LEU A 17 2.552 1.765 1.066 1.00 0.00 C ATOM 214 C LEU A 17 1.912 2.815 0.161 1.00 0.00 C ATOM 215 O LEU A 17 1.994 2.729 -1.064 1.00 0.00 O ATOM 216 CB LEU A 17 3.739 1.107 0.357 1.00 0.00 C ATOM 217 CG LEU A 17 5.098 1.342 1.019 1.00 0.00 C ATOM 218 CD1 LEU A 17 5.943 0.077 0.973 1.00 0.00 C ATOM 219 CD2 LEU A 17 5.826 2.495 0.345 1.00 0.00 C ATOM 0 H LEU A 17 1.000 0.410 0.686 1.00 0.00 H new ATOM 0 HA LEU A 17 2.914 2.259 1.968 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.560 0.033 0.301 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.782 1.477 -0.667 1.00 0.00 H new ATOM 0 HG LEU A 17 4.930 1.603 2.064 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.906 0.265 1.449 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.427 -0.725 1.502 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.102 -0.217 -0.065 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.791 2.648 0.828 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.981 2.261 -0.708 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.229 3.403 0.431 1.00 0.00 H new ATOM 231 N ASP A 18 1.267 3.801 0.776 1.00 0.00 N ATOM 232 CA ASP A 18 0.604 4.863 0.029 1.00 0.00 C ATOM 233 C ASP A 18 1.458 6.127 -0.005 1.00 0.00 C ATOM 234 O ASP A 18 2.268 6.366 0.890 1.00 0.00 O ATOM 235 CB ASP A 18 -0.763 5.166 0.648 1.00 0.00 C ATOM 236 CG ASP A 18 -0.652 5.773 2.033 1.00 0.00 C ATOM 237 OD1 ASP A 18 -0.537 7.012 2.131 1.00 0.00 O ATOM 238 OD2 ASP A 18 -0.679 5.007 3.020 1.00 0.00 O ATOM 0 H ASP A 18 1.190 3.886 1.789 1.00 0.00 H new ATOM 0 HA ASP A 18 0.465 4.521 -0.997 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -1.309 5.850 -0.002 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.345 4.246 0.704 1.00 0.00 H new ATOM 243 N GLN A 19 1.265 6.934 -1.044 1.00 0.00 N ATOM 244 CA GLN A 19 2.015 8.176 -1.200 1.00 0.00 C ATOM 245 C GLN A 19 1.101 9.302 -1.675 1.00 0.00 C ATOM 246 O GLN A 19 -0.118 9.141 -1.733 1.00 0.00 O ATOM 247 CB GLN A 19 3.166 7.979 -2.189 1.00 0.00 C ATOM 248 CG GLN A 19 4.524 7.832 -1.520 1.00 0.00 C ATOM 249 CD GLN A 19 5.355 9.098 -1.604 1.00 0.00 C ATOM 250 OE1 GLN A 19 5.609 9.755 -0.596 1.00 0.00 O ATOM 251 NE2 GLN A 19 5.783 9.444 -2.813 1.00 0.00 N ATOM 0 H GLN A 19 0.595 6.750 -1.791 1.00 0.00 H new ATOM 0 HA GLN A 19 2.427 8.452 -0.229 1.00 0.00 H new ATOM 0 HB2 GLN A 19 2.969 7.092 -2.791 1.00 0.00 H new ATOM 0 HB3 GLN A 19 3.197 8.828 -2.872 1.00 0.00 H new ATOM 0 HG2 GLN A 19 4.382 7.564 -0.473 1.00 0.00 H new ATOM 0 HG3 GLN A 19 5.069 7.012 -1.988 1.00 0.00 H new ATOM 0 HE21 GLN A 19 5.548 8.868 -3.621 1.00 0.00 H new ATOM 0 HE22 GLN A 19 6.347 10.285 -2.933 1.00 0.00 H new ATOM 260 N ILE A 20 1.696 10.441 -2.014 1.00 0.00 N ATOM 261 CA ILE A 20 0.934 11.591 -2.483 1.00 0.00 C ATOM 262 C ILE A 20 0.130 11.243 -3.732 1.00 0.00 C ATOM 263 O ILE A 20 0.636 11.323 -4.852 1.00 0.00 O ATOM 264 CB ILE A 20 1.855 12.788 -2.794 1.00 0.00 C ATOM 265 CG1 ILE A 20 2.768 13.083 -1.603 1.00 0.00 C ATOM 266 CG2 ILE A 20 1.028 14.016 -3.150 1.00 0.00 C ATOM 267 CD1 ILE A 20 4.190 13.415 -1.999 1.00 0.00 C ATOM 0 H ILE A 20 2.704 10.592 -1.972 1.00 0.00 H new ATOM 0 HA ILE A 20 0.252 11.868 -1.680 1.00 0.00 H new ATOM 0 HB ILE A 20 2.478 12.532 -3.651 1.00 0.00 H new ATOM 0 HG12 ILE A 20 2.354 13.916 -1.036 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.777 12.218 -0.939 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.693 14.852 -3.367 1.00 0.00 H new ATOM 0 HG22 ILE A 20 0.417 13.801 -4.027 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.381 14.275 -2.312 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.780 13.613 -1.104 1.00 0.00 H new ATOM 0 HD12 ILE A 20 4.623 12.574 -2.540 1.00 0.00 H new ATOM 0 HD13 ILE A 20 4.193 14.298 -2.638 1.00 0.00 H new ATOM 279 N GLY A 21 -1.127 10.857 -3.532 1.00 0.00 N ATOM 280 CA GLY A 21 -1.982 10.503 -4.649 1.00 0.00 C ATOM 281 C GLY A 21 -2.439 9.057 -4.592 1.00 0.00 C ATOM 282 O GLY A 21 -3.311 8.706 -3.798 1.00 0.00 O ATOM 0 H GLY A 21 -1.568 10.783 -2.615 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.854 11.157 -4.657 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.446 10.675 -5.582 1.00 0.00 H new ATOM 286 N GLU A 22 -1.848 8.218 -5.435 1.00 0.00 N ATOM 287 CA GLU A 22 -2.198 6.803 -5.476 1.00 0.00 C ATOM 288 C GLU A 22 -1.327 6.002 -4.514 1.00 0.00 C ATOM 289 O GLU A 22 -0.251 6.447 -4.118 1.00 0.00 O ATOM 290 CB GLU A 22 -2.044 6.259 -6.897 1.00 0.00 C ATOM 291 CG GLU A 22 -3.200 6.617 -7.815 1.00 0.00 C ATOM 292 CD GLU A 22 -3.007 7.956 -8.500 1.00 0.00 C ATOM 293 OE1 GLU A 22 -1.842 8.381 -8.655 1.00 0.00 O ATOM 294 OE2 GLU A 22 -4.020 8.580 -8.880 1.00 0.00 O ATOM 0 H GLU A 22 -1.124 8.493 -6.099 1.00 0.00 H new ATOM 0 HA GLU A 22 -3.238 6.701 -5.168 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.118 6.643 -7.326 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.949 5.174 -6.853 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.314 5.840 -8.570 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -4.124 6.638 -7.238 1.00 0.00 H new ATOM 301 N PHE A 23 -1.801 4.817 -4.138 1.00 0.00 N ATOM 302 CA PHE A 23 -1.062 3.958 -3.220 1.00 0.00 C ATOM 303 C PHE A 23 -0.896 2.556 -3.797 1.00 0.00 C ATOM 304 O PHE A 23 -1.609 2.165 -4.721 1.00 0.00 O ATOM 305 CB PHE A 23 -1.776 3.889 -1.867 1.00 0.00 C ATOM 306 CG PHE A 23 -3.088 3.157 -1.909 1.00 0.00 C ATOM 307 CD1 PHE A 23 -4.201 3.736 -2.497 1.00 0.00 C ATOM 308 CD2 PHE A 23 -3.205 1.890 -1.359 1.00 0.00 C ATOM 309 CE1 PHE A 23 -5.408 3.066 -2.534 1.00 0.00 C ATOM 310 CE2 PHE A 23 -4.409 1.214 -1.394 1.00 0.00 C ATOM 311 CZ PHE A 23 -5.513 1.803 -1.983 1.00 0.00 C ATOM 0 H PHE A 23 -2.691 4.431 -4.454 1.00 0.00 H new ATOM 0 HA PHE A 23 -0.071 4.388 -3.077 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -1.121 3.400 -1.146 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.948 4.903 -1.505 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -4.124 4.722 -2.931 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.345 1.426 -0.898 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -6.269 3.529 -2.993 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -4.488 0.227 -0.962 1.00 0.00 H new ATOM 0 HZ PHE A 23 -6.456 1.277 -2.012 1.00 0.00 H new ATOM 321 N GLN A 24 0.050 1.805 -3.245 1.00 0.00 N ATOM 322 CA GLN A 24 0.315 0.447 -3.702 1.00 0.00 C ATOM 323 C GLN A 24 0.551 -0.487 -2.519 1.00 0.00 C ATOM 324 O GLN A 24 1.398 -0.221 -1.667 1.00 0.00 O ATOM 325 CB GLN A 24 1.525 0.425 -4.635 1.00 0.00 C ATOM 326 CG GLN A 24 1.319 1.210 -5.920 1.00 0.00 C ATOM 327 CD GLN A 24 1.773 2.653 -5.800 1.00 0.00 C ATOM 328 OE1 GLN A 24 2.763 2.951 -5.133 1.00 0.00 O ATOM 329 NE2 GLN A 24 1.046 3.556 -6.445 1.00 0.00 N ATOM 0 H GLN A 24 0.647 2.115 -2.479 1.00 0.00 H new ATOM 0 HA GLN A 24 -0.560 0.097 -4.250 1.00 0.00 H new ATOM 0 HB2 GLN A 24 2.388 0.830 -4.106 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.761 -0.609 -4.885 1.00 0.00 H new ATOM 0 HG2 GLN A 24 1.867 0.726 -6.729 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.264 1.186 -6.191 1.00 0.00 H new ATOM 0 HE21 GLN A 24 0.233 3.264 -6.986 1.00 0.00 H new ATOM 0 HE22 GLN A 24 1.301 4.543 -6.399 1.00 0.00 H new ATOM 338 N CYS A 25 -0.202 -1.582 -2.476 1.00 0.00 N ATOM 339 CA CYS A 25 -0.073 -2.555 -1.399 1.00 0.00 C ATOM 340 C CYS A 25 0.958 -3.622 -1.754 1.00 0.00 C ATOM 341 O CYS A 25 1.040 -4.063 -2.901 1.00 0.00 O ATOM 342 CB CYS A 25 -1.427 -3.211 -1.115 1.00 0.00 C ATOM 343 SG CYS A 25 -1.421 -4.349 0.311 1.00 0.00 S ATOM 0 H CYS A 25 -0.907 -1.817 -3.175 1.00 0.00 H new ATOM 0 HA CYS A 25 0.265 -2.032 -0.505 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.167 -2.430 -0.939 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.746 -3.759 -2.002 1.00 0.00 H new ATOM 348 N ILE A 26 1.743 -4.034 -0.764 1.00 0.00 N ATOM 349 CA ILE A 26 2.766 -5.049 -0.975 1.00 0.00 C ATOM 350 C ILE A 26 2.199 -6.443 -0.734 1.00 0.00 C ATOM 351 O ILE A 26 2.230 -6.954 0.385 1.00 0.00 O ATOM 352 CB ILE A 26 3.979 -4.834 -0.051 1.00 0.00 C ATOM 353 CG1 ILE A 26 4.407 -3.365 -0.069 1.00 0.00 C ATOM 354 CG2 ILE A 26 5.132 -5.732 -0.473 1.00 0.00 C ATOM 355 CD1 ILE A 26 4.874 -2.889 -1.428 1.00 0.00 C ATOM 0 H ILE A 26 1.690 -3.680 0.191 1.00 0.00 H new ATOM 0 HA ILE A 26 3.095 -4.959 -2.010 1.00 0.00 H new ATOM 0 HB ILE A 26 3.693 -5.097 0.967 1.00 0.00 H new ATOM 0 HG12 ILE A 26 3.570 -2.747 0.256 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.210 -3.220 0.654 1.00 0.00 H new ATOM 0 HG21 ILE A 26 5.982 -5.568 0.190 1.00 0.00 H new ATOM 0 HG22 ILE A 26 4.821 -6.775 -0.414 1.00 0.00 H new ATOM 0 HG23 ILE A 26 5.420 -5.497 -1.498 1.00 0.00 H new ATOM 0 HD11 ILE A 26 5.162 -1.839 -1.367 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.731 -3.482 -1.747 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.066 -3.002 -2.151 1.00 0.00 H new ATOM 367 N CYS A 27 1.671 -7.049 -1.794 1.00 0.00 N ATOM 368 CA CYS A 27 1.084 -8.379 -1.701 1.00 0.00 C ATOM 369 C CYS A 27 2.127 -9.419 -1.306 1.00 0.00 C ATOM 370 O CYS A 27 3.235 -9.079 -0.888 1.00 0.00 O ATOM 371 CB CYS A 27 0.436 -8.765 -3.033 1.00 0.00 C ATOM 372 SG CYS A 27 -1.364 -9.031 -2.939 1.00 0.00 S ATOM 0 H CYS A 27 1.638 -6.638 -2.727 1.00 0.00 H new ATOM 0 HA CYS A 27 0.320 -8.355 -0.924 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.638 -7.981 -3.763 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.908 -9.675 -3.403 1.00 0.00 H new ATOM 377 N MET A 28 1.760 -10.690 -1.440 1.00 0.00 N ATOM 378 CA MET A 28 2.652 -11.790 -1.097 1.00 0.00 C ATOM 379 C MET A 28 3.151 -12.499 -2.355 1.00 0.00 C ATOM 380 O MET A 28 2.572 -12.352 -3.431 1.00 0.00 O ATOM 381 CB MET A 28 1.932 -12.785 -0.189 1.00 0.00 C ATOM 382 CG MET A 28 1.252 -12.135 1.006 1.00 0.00 C ATOM 383 SD MET A 28 -0.217 -13.034 1.543 1.00 0.00 S ATOM 384 CE MET A 28 0.439 -14.692 1.699 1.00 0.00 C ATOM 0 H MET A 28 0.846 -10.983 -1.786 1.00 0.00 H new ATOM 0 HA MET A 28 3.513 -11.380 -0.569 1.00 0.00 H new ATOM 0 HB2 MET A 28 1.186 -13.323 -0.773 1.00 0.00 H new ATOM 0 HB3 MET A 28 2.650 -13.523 0.169 1.00 0.00 H new ATOM 0 HG2 MET A 28 1.959 -12.075 1.833 1.00 0.00 H new ATOM 0 HG3 MET A 28 0.974 -11.113 0.749 1.00 0.00 H new ATOM 0 HE1 MET A 28 -0.309 -15.338 2.159 1.00 0.00 H new ATOM 0 HE2 MET A 28 0.693 -15.077 0.712 1.00 0.00 H new ATOM 0 HE3 MET A 28 1.333 -14.672 2.322 1.00 0.00 H new ATOM 394 N PRO A 29 4.237 -13.283 -2.234 1.00 0.00 N ATOM 395 CA PRO A 29 4.809 -14.018 -3.367 1.00 0.00 C ATOM 396 C PRO A 29 3.778 -14.896 -4.067 1.00 0.00 C ATOM 397 O PRO A 29 3.174 -15.773 -3.450 1.00 0.00 O ATOM 398 CB PRO A 29 5.898 -14.881 -2.724 1.00 0.00 C ATOM 399 CG PRO A 29 6.254 -14.170 -1.465 1.00 0.00 C ATOM 400 CD PRO A 29 4.989 -13.515 -0.987 1.00 0.00 C ATOM 0 HA PRO A 29 5.183 -13.346 -4.139 1.00 0.00 H new ATOM 0 HB2 PRO A 29 5.535 -15.888 -2.520 1.00 0.00 H new ATOM 0 HB3 PRO A 29 6.763 -14.980 -3.380 1.00 0.00 H new ATOM 0 HG2 PRO A 29 6.639 -14.866 -0.719 1.00 0.00 H new ATOM 0 HG3 PRO A 29 7.034 -13.429 -1.642 1.00 0.00 H new ATOM 0 HD2 PRO A 29 4.439 -14.156 -0.299 1.00 0.00 H new ATOM 0 HD3 PRO A 29 5.193 -12.583 -0.460 1.00 0.00 H new ATOM 408 N GLY A 30 3.582 -14.655 -5.360 1.00 0.00 N ATOM 409 CA GLY A 30 2.621 -15.433 -6.121 1.00 0.00 C ATOM 410 C GLY A 30 1.195 -15.214 -5.655 1.00 0.00 C ATOM 411 O GLY A 30 0.364 -16.118 -5.730 1.00 0.00 O ATOM 0 H GLY A 30 4.071 -13.936 -5.894 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.699 -15.169 -7.176 1.00 0.00 H new ATOM 0 HA3 GLY A 30 2.868 -16.491 -6.038 1.00 0.00 H new ATOM 415 N TYR A 31 0.914 -14.009 -5.170 1.00 0.00 N ATOM 416 CA TYR A 31 -0.420 -13.672 -4.686 1.00 0.00 C ATOM 417 C TYR A 31 -1.078 -12.642 -5.603 1.00 0.00 C ATOM 418 O TYR A 31 -0.602 -11.514 -5.726 1.00 0.00 O ATOM 419 CB TYR A 31 -0.341 -13.131 -3.256 1.00 0.00 C ATOM 420 CG TYR A 31 -1.568 -13.427 -2.425 1.00 0.00 C ATOM 421 CD1 TYR A 31 -2.833 -13.069 -2.870 1.00 0.00 C ATOM 422 CD2 TYR A 31 -1.462 -14.068 -1.196 1.00 0.00 C ATOM 423 CE1 TYR A 31 -3.959 -13.339 -2.115 1.00 0.00 C ATOM 424 CE2 TYR A 31 -2.582 -14.341 -0.435 1.00 0.00 C ATOM 425 CZ TYR A 31 -3.827 -13.975 -0.898 1.00 0.00 C ATOM 426 OH TYR A 31 -4.946 -14.244 -0.142 1.00 0.00 O ATOM 0 H TYR A 31 1.592 -13.250 -5.102 1.00 0.00 H new ATOM 0 HA TYR A 31 -1.028 -14.576 -4.688 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.532 -13.558 -2.763 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.190 -12.052 -3.293 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -2.939 -12.571 -3.822 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.488 -14.357 -0.830 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -4.936 -13.054 -2.476 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -2.482 -14.839 0.518 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.680 -14.696 0.686 1.00 0.00 H new ATOM 436 N GLU A 32 -2.168 -13.042 -6.253 1.00 0.00 N ATOM 437 CA GLU A 32 -2.882 -12.155 -7.167 1.00 0.00 C ATOM 438 C GLU A 32 -3.963 -11.357 -6.442 1.00 0.00 C ATOM 439 O GLU A 32 -4.258 -11.608 -5.274 1.00 0.00 O ATOM 440 CB GLU A 32 -3.506 -12.965 -8.308 1.00 0.00 C ATOM 441 CG GLU A 32 -2.746 -12.851 -9.619 1.00 0.00 C ATOM 442 CD GLU A 32 -3.472 -13.516 -10.772 1.00 0.00 C ATOM 443 OE1 GLU A 32 -4.697 -13.307 -10.902 1.00 0.00 O ATOM 444 OE2 GLU A 32 -2.816 -14.247 -11.545 1.00 0.00 O ATOM 0 H GLU A 32 -2.575 -13.973 -6.164 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.161 -11.448 -7.577 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -3.553 -14.014 -8.015 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.532 -12.630 -8.462 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -2.588 -11.798 -9.853 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -1.761 -13.304 -9.505 1.00 0.00 H new ATOM 451 N GLY A 33 -4.548 -10.393 -7.147 1.00 0.00 N ATOM 452 CA GLY A 33 -5.589 -9.569 -6.561 1.00 0.00 C ATOM 453 C GLY A 33 -5.117 -8.153 -6.288 1.00 0.00 C ATOM 454 O GLY A 33 -3.976 -7.942 -5.876 1.00 0.00 O ATOM 0 H GLY A 33 -4.319 -10.168 -8.115 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -6.448 -9.540 -7.232 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -5.927 -10.023 -5.630 1.00 0.00 H new ATOM 458 N VAL A 34 -5.995 -7.181 -6.518 1.00 0.00 N ATOM 459 CA VAL A 34 -5.661 -5.776 -6.295 1.00 0.00 C ATOM 460 C VAL A 34 -5.114 -5.556 -4.887 1.00 0.00 C ATOM 461 O VAL A 34 -4.157 -4.805 -4.693 1.00 0.00 O ATOM 462 CB VAL A 34 -6.888 -4.869 -6.512 1.00 0.00 C ATOM 463 CG1 VAL A 34 -6.542 -3.413 -6.234 1.00 0.00 C ATOM 464 CG2 VAL A 34 -7.417 -5.034 -7.927 1.00 0.00 C ATOM 0 H VAL A 34 -6.943 -7.339 -6.859 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.892 -5.512 -7.021 1.00 0.00 H new ATOM 0 HB VAL A 34 -7.667 -5.168 -5.811 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.424 -2.793 -6.394 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -6.208 -3.309 -5.202 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.746 -3.093 -6.907 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -8.284 -4.389 -8.069 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -6.640 -4.760 -8.640 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -7.707 -6.072 -8.088 1.00 0.00 H new ATOM 474 N TYR A 35 -5.725 -6.216 -3.911 1.00 0.00 N ATOM 475 CA TYR A 35 -5.297 -6.092 -2.523 1.00 0.00 C ATOM 476 C TYR A 35 -5.214 -7.465 -1.858 1.00 0.00 C ATOM 477 O TYR A 35 -5.810 -7.697 -0.808 1.00 0.00 O ATOM 478 CB TYR A 35 -6.260 -5.189 -1.751 1.00 0.00 C ATOM 479 CG TYR A 35 -6.517 -3.864 -2.431 1.00 0.00 C ATOM 480 CD1 TYR A 35 -5.477 -2.977 -2.678 1.00 0.00 C ATOM 481 CD2 TYR A 35 -7.799 -3.503 -2.825 1.00 0.00 C ATOM 482 CE1 TYR A 35 -5.708 -1.765 -3.298 1.00 0.00 C ATOM 483 CE2 TYR A 35 -8.037 -2.292 -3.446 1.00 0.00 C ATOM 484 CZ TYR A 35 -6.990 -1.426 -3.680 1.00 0.00 C ATOM 485 OH TYR A 35 -7.224 -0.219 -4.297 1.00 0.00 O ATOM 0 H TYR A 35 -6.518 -6.842 -4.054 1.00 0.00 H new ATOM 0 HA TYR A 35 -4.304 -5.643 -2.509 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -7.208 -5.711 -1.618 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -5.855 -5.006 -0.756 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -4.472 -3.239 -2.381 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -8.622 -4.179 -2.643 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -4.889 -1.086 -3.483 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -9.039 -2.025 -3.747 1.00 0.00 H new ATOM 0 HH TYR A 35 -6.807 0.500 -3.778 1.00 0.00 H new ATOM 495 N CYS A 36 -4.471 -8.374 -2.486 1.00 0.00 N ATOM 496 CA CYS A 36 -4.306 -9.728 -1.963 1.00 0.00 C ATOM 497 C CYS A 36 -5.648 -10.337 -1.567 1.00 0.00 C ATOM 498 O CYS A 36 -6.144 -10.108 -0.463 1.00 0.00 O ATOM 499 CB CYS A 36 -3.356 -9.725 -0.767 1.00 0.00 C ATOM 500 SG CYS A 36 -1.621 -10.057 -1.206 1.00 0.00 S ATOM 0 H CYS A 36 -3.973 -8.197 -3.359 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.877 -10.341 -2.756 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.416 -8.757 -0.269 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -3.689 -10.474 -0.049 1.00 0.00 H new ATOM 505 N GLU A 37 -6.228 -11.111 -2.475 1.00 0.00 N ATOM 506 CA GLU A 37 -7.512 -11.753 -2.224 1.00 0.00 C ATOM 507 C GLU A 37 -7.799 -12.832 -3.265 1.00 0.00 C ATOM 508 O GLU A 37 -8.376 -13.873 -2.950 1.00 0.00 O ATOM 509 CB GLU A 37 -8.633 -10.711 -2.231 1.00 0.00 C ATOM 510 CG GLU A 37 -8.765 -9.970 -3.551 1.00 0.00 C ATOM 511 CD GLU A 37 -9.485 -8.645 -3.406 1.00 0.00 C ATOM 512 OE1 GLU A 37 -10.681 -8.655 -3.045 1.00 0.00 O ATOM 513 OE2 GLU A 37 -8.854 -7.596 -3.654 1.00 0.00 O ATOM 0 H GLU A 37 -5.829 -11.310 -3.393 1.00 0.00 H new ATOM 0 HA GLU A 37 -7.467 -12.226 -1.243 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -9.578 -11.205 -2.005 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -8.452 -9.989 -1.435 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -7.772 -9.796 -3.967 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -9.304 -10.596 -4.263 1.00 0.00 H new ATOM 520 N ILE A 38 -7.395 -12.577 -4.505 1.00 0.00 N ATOM 521 CA ILE A 38 -7.612 -13.526 -5.590 1.00 0.00 C ATOM 522 C ILE A 38 -6.445 -14.497 -5.714 1.00 0.00 C ATOM 523 O ILE A 38 -6.362 -15.484 -4.982 1.00 0.00 O ATOM 524 CB ILE A 38 -7.811 -12.801 -6.936 1.00 0.00 C ATOM 525 CG1 ILE A 38 -8.874 -11.709 -6.800 1.00 0.00 C ATOM 526 CG2 ILE A 38 -8.202 -13.794 -8.022 1.00 0.00 C ATOM 527 CD1 ILE A 38 -10.103 -12.155 -6.038 1.00 0.00 C ATOM 0 H ILE A 38 -6.915 -11.721 -4.783 1.00 0.00 H new ATOM 0 HA ILE A 38 -8.517 -14.083 -5.348 1.00 0.00 H new ATOM 0 HB ILE A 38 -6.869 -12.333 -7.221 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -8.436 -10.848 -6.296 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -9.173 -11.378 -7.795 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -8.339 -13.266 -8.966 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -7.415 -14.539 -8.134 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -9.133 -14.288 -7.745 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -10.814 -11.331 -5.980 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -10.565 -12.997 -6.553 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -9.817 -12.458 -5.031 1.00 0.00 H new