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= -0.0547 K(o=-7.4,f=-8.8) USER MOD Set 1.2: A 28 MET CE :methyl 179:sc= -7.31! (180deg=-7.16!) USER MOD Set 1.3: A 31 TYR OH : rot 30:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -1.14 X(o=-1.1,f=-1.5!) USER MOD Single : A 11 GLN : amide:sc= 0.901 K(o=0.9,f=-0.25) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 25:sc= 0.3 USER MOD Single : A 19 GLN : amide:sc= -0.0056 X(o=-0.0056,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.118 K(o=-0.12,f=-1.2!) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 98 N ASN A 8 -5.511 -0.415 5.469 1.00 0.00 N ATOM 99 CA ASN A 8 -4.943 -1.169 4.357 1.00 0.00 C ATOM 100 C ASN A 8 -6.011 -2.000 3.643 1.00 0.00 C ATOM 101 O ASN A 8 -6.471 -3.014 4.169 1.00 0.00 O ATOM 102 CB ASN A 8 -3.826 -2.085 4.857 1.00 0.00 C ATOM 103 CG ASN A 8 -4.298 -3.031 5.944 1.00 0.00 C ATOM 104 OD1 ASN A 8 -4.812 -4.113 5.662 1.00 0.00 O ATOM 105 ND2 ASN A 8 -4.125 -2.626 7.198 1.00 0.00 N ATOM 0 HA ASN A 8 -4.535 -0.453 3.644 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.433 -2.664 4.021 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -3.005 -1.478 5.239 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -4.423 -3.220 7.972 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -3.694 -1.721 7.387 1.00 0.00 H new ATOM 112 N PRO A 9 -6.415 -1.586 2.428 1.00 0.00 N ATOM 113 CA PRO A 9 -7.426 -2.306 1.644 1.00 0.00 C ATOM 114 C PRO A 9 -7.093 -3.787 1.494 1.00 0.00 C ATOM 115 O PRO A 9 -7.978 -4.617 1.291 1.00 0.00 O ATOM 116 CB PRO A 9 -7.385 -1.605 0.284 1.00 0.00 C ATOM 117 CG PRO A 9 -6.891 -0.234 0.584 1.00 0.00 C ATOM 118 CD PRO A 9 -5.916 -0.393 1.717 1.00 0.00 C ATOM 0 HA PRO A 9 -8.407 -2.282 2.120 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.722 -2.123 -0.409 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -8.372 -1.579 -0.178 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.409 0.208 -0.288 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -7.712 0.426 0.864 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.898 -0.537 1.355 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.903 0.485 2.363 1.00 0.00 H new ATOM 126 N CYS A 10 -5.807 -4.110 1.602 1.00 0.00 N ATOM 127 CA CYS A 10 -5.350 -5.490 1.484 1.00 0.00 C ATOM 128 C CYS A 10 -6.006 -6.366 2.547 1.00 0.00 C ATOM 129 O CYS A 10 -5.927 -6.071 3.740 1.00 0.00 O ATOM 130 CB CYS A 10 -3.822 -5.571 1.615 1.00 0.00 C ATOM 131 SG CYS A 10 -2.916 -4.166 0.880 1.00 0.00 S ATOM 0 H CYS A 10 -5.063 -3.433 1.771 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.638 -5.855 0.498 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.565 -5.638 2.672 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.479 -6.493 1.144 1.00 0.00 H new ATOM 136 N GLN A 11 -6.653 -7.442 2.111 1.00 0.00 N ATOM 137 CA GLN A 11 -7.318 -8.355 3.037 1.00 0.00 C ATOM 138 C GLN A 11 -6.417 -9.532 3.368 1.00 0.00 C ATOM 139 O GLN A 11 -6.857 -10.681 3.422 1.00 0.00 O ATOM 140 CB GLN A 11 -8.643 -8.847 2.452 1.00 0.00 C ATOM 141 CG GLN A 11 -9.499 -7.736 1.867 1.00 0.00 C ATOM 142 CD GLN A 11 -10.201 -6.918 2.932 1.00 0.00 C ATOM 143 OE1 GLN A 11 -10.810 -7.465 3.851 1.00 0.00 O ATOM 144 NE2 GLN A 11 -10.117 -5.597 2.816 1.00 0.00 N ATOM 0 H GLN A 11 -6.732 -7.703 1.128 1.00 0.00 H new ATOM 0 HA GLN A 11 -7.528 -7.811 3.958 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -8.437 -9.583 1.675 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -9.208 -9.357 3.232 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -8.872 -7.079 1.264 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -10.243 -8.169 1.198 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -9.602 -5.185 2.038 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -10.568 -4.995 3.505 1.00 0.00 H new ATOM 153 N ASN A 12 -5.153 -9.223 3.591 1.00 0.00 N ATOM 154 CA ASN A 12 -4.157 -10.228 3.926 1.00 0.00 C ATOM 155 C ASN A 12 -3.065 -9.611 4.794 1.00 0.00 C ATOM 156 O ASN A 12 -3.229 -8.510 5.319 1.00 0.00 O ATOM 157 CB ASN A 12 -3.560 -10.814 2.644 1.00 0.00 C ATOM 158 CG ASN A 12 -4.327 -12.025 2.152 1.00 0.00 C ATOM 159 OD1 ASN A 12 -4.084 -13.149 2.591 1.00 0.00 O ATOM 160 ND2 ASN A 12 -5.259 -11.802 1.232 1.00 0.00 N ATOM 0 H ASN A 12 -4.787 -8.272 3.546 1.00 0.00 H new ATOM 0 HA ASN A 12 -4.632 -11.032 4.489 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.554 -10.050 1.867 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.522 -11.093 2.824 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -5.806 -12.579 0.862 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -5.427 -10.854 0.896 1.00 0.00 H new ATOM 167 N ASP A 13 -1.945 -10.314 4.936 1.00 0.00 N ATOM 168 CA ASP A 13 -0.831 -9.811 5.731 1.00 0.00 C ATOM 169 C ASP A 13 0.121 -8.993 4.860 1.00 0.00 C ATOM 170 O ASP A 13 1.341 -9.104 4.981 1.00 0.00 O ATOM 171 CB ASP A 13 -0.077 -10.971 6.384 1.00 0.00 C ATOM 172 CG ASP A 13 0.457 -11.959 5.366 1.00 0.00 C ATOM 173 OD1 ASP A 13 -0.334 -12.783 4.864 1.00 0.00 O ATOM 174 OD2 ASP A 13 1.671 -11.908 5.070 1.00 0.00 O ATOM 0 H ASP A 13 -1.786 -11.229 4.513 1.00 0.00 H new ATOM 0 HA ASP A 13 -1.231 -9.166 6.513 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.751 -10.577 6.973 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -0.741 -11.489 7.075 1.00 0.00 H new ATOM 179 N ALA A 14 -0.448 -8.176 3.975 1.00 0.00 N ATOM 180 CA ALA A 14 0.335 -7.347 3.078 1.00 0.00 C ATOM 181 C ALA A 14 0.921 -6.142 3.801 1.00 0.00 C ATOM 182 O ALA A 14 0.774 -5.996 5.015 1.00 0.00 O ATOM 183 CB ALA A 14 -0.538 -6.899 1.920 1.00 0.00 C ATOM 0 H ALA A 14 -1.457 -8.075 3.865 1.00 0.00 H new ATOM 0 HA ALA A 14 1.170 -7.937 2.700 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.047 -6.276 1.243 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.905 -7.773 1.382 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.383 -6.326 2.302 1.00 0.00 H new ATOM 189 N THR A 15 1.586 -5.280 3.041 1.00 0.00 N ATOM 190 CA THR A 15 2.200 -4.080 3.594 1.00 0.00 C ATOM 191 C THR A 15 1.604 -2.828 2.953 1.00 0.00 C ATOM 192 O THR A 15 1.105 -2.876 1.828 1.00 0.00 O ATOM 193 CB THR A 15 3.715 -4.124 3.383 1.00 0.00 C ATOM 194 OG1 THR A 15 4.292 -5.173 4.138 1.00 0.00 O ATOM 195 CG2 THR A 15 4.428 -2.846 3.771 1.00 0.00 C ATOM 0 H THR A 15 1.714 -5.391 2.035 1.00 0.00 H new ATOM 0 HA THR A 15 1.996 -4.043 4.664 1.00 0.00 H new ATOM 0 HB THR A 15 3.844 -4.276 2.311 1.00 0.00 H new ATOM 0 HG1 THR A 15 5.261 -5.188 3.990 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.497 -2.957 3.592 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.044 -2.019 3.173 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.257 -2.640 4.828 1.00 0.00 H new ATOM 202 N CYS A 16 1.652 -1.714 3.676 1.00 0.00 N ATOM 203 CA CYS A 16 1.109 -0.457 3.176 1.00 0.00 C ATOM 204 C CYS A 16 2.166 0.333 2.411 1.00 0.00 C ATOM 205 O CYS A 16 3.280 0.532 2.896 1.00 0.00 O ATOM 206 CB CYS A 16 0.569 0.384 4.334 1.00 0.00 C ATOM 207 SG CYS A 16 1.844 0.933 5.513 1.00 0.00 S ATOM 0 H CYS A 16 2.061 -1.656 4.609 1.00 0.00 H new ATOM 0 HA CYS A 16 0.294 -0.692 2.491 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.064 1.260 3.928 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.181 -0.196 4.871 1.00 0.00 H new ATOM 0 HG CYS A 16 2.998 0.975 4.916 1.00 0.00 H new ATOM 212 N LEU A 17 1.806 0.786 1.213 1.00 0.00 N ATOM 213 CA LEU A 17 2.720 1.559 0.382 1.00 0.00 C ATOM 214 C LEU A 17 1.971 2.644 -0.386 1.00 0.00 C ATOM 215 O LEU A 17 1.826 2.568 -1.607 1.00 0.00 O ATOM 216 CB LEU A 17 3.459 0.640 -0.594 1.00 0.00 C ATOM 217 CG LEU A 17 4.873 1.092 -0.964 1.00 0.00 C ATOM 218 CD1 LEU A 17 5.900 0.425 -0.062 1.00 0.00 C ATOM 219 CD2 LEU A 17 5.165 0.785 -2.426 1.00 0.00 C ATOM 0 H LEU A 17 0.888 0.630 0.797 1.00 0.00 H new ATOM 0 HA LEU A 17 3.448 2.040 1.036 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.515 -0.358 -0.158 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.870 0.556 -1.507 1.00 0.00 H new ATOM 0 HG LEU A 17 4.939 2.170 -0.819 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.900 0.759 -0.340 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.703 0.695 0.975 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.834 -0.657 -0.174 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.175 1.113 -2.672 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.081 -0.288 -2.596 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.449 1.310 -3.058 1.00 0.00 H new ATOM 231 N ASP A 18 1.494 3.651 0.336 1.00 0.00 N ATOM 232 CA ASP A 18 0.757 4.751 -0.277 1.00 0.00 C ATOM 233 C ASP A 18 0.877 6.020 0.559 1.00 0.00 C ATOM 234 O ASP A 18 0.746 5.985 1.782 1.00 0.00 O ATOM 235 CB ASP A 18 -0.716 4.373 -0.446 1.00 0.00 C ATOM 236 CG ASP A 18 -1.488 5.395 -1.257 1.00 0.00 C ATOM 237 OD1 ASP A 18 -0.926 6.471 -1.550 1.00 0.00 O ATOM 238 OD2 ASP A 18 -2.658 5.121 -1.599 1.00 0.00 O ATOM 0 H ASP A 18 1.604 3.729 1.347 1.00 0.00 H new ATOM 0 HA ASP A 18 1.190 4.944 -1.258 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -0.785 3.400 -0.933 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.177 4.271 0.537 1.00 0.00 H new ATOM 243 N GLN A 19 1.123 7.142 -0.110 1.00 0.00 N ATOM 244 CA GLN A 19 1.258 8.425 0.570 1.00 0.00 C ATOM 245 C GLN A 19 0.461 9.507 -0.151 1.00 0.00 C ATOM 246 O GLN A 19 1.032 10.437 -0.725 1.00 0.00 O ATOM 247 CB GLN A 19 2.733 8.827 0.655 1.00 0.00 C ATOM 248 CG GLN A 19 3.438 8.844 -0.690 1.00 0.00 C ATOM 249 CD GLN A 19 4.285 7.609 -0.922 1.00 0.00 C ATOM 250 OE1 GLN A 19 3.981 6.786 -1.785 1.00 0.00 O ATOM 251 NE2 GLN A 19 5.355 7.472 -0.148 1.00 0.00 N ATOM 0 H GLN A 19 1.233 7.188 -1.123 1.00 0.00 H new ATOM 0 HA GLN A 19 0.860 8.320 1.579 1.00 0.00 H new ATOM 0 HB2 GLN A 19 2.806 9.817 1.106 1.00 0.00 H new ATOM 0 HB3 GLN A 19 3.252 8.135 1.319 1.00 0.00 H new ATOM 0 HG2 GLN A 19 2.695 8.925 -1.484 1.00 0.00 H new ATOM 0 HG3 GLN A 19 4.070 9.730 -0.753 1.00 0.00 H new ATOM 0 HE21 GLN A 19 5.570 8.179 0.555 1.00 0.00 H new ATOM 0 HE22 GLN A 19 5.962 6.660 -0.257 1.00 0.00 H new ATOM 260 N ILE A 20 -0.861 9.383 -0.116 1.00 0.00 N ATOM 261 CA ILE A 20 -1.742 10.349 -0.763 1.00 0.00 C ATOM 262 C ILE A 20 -1.356 10.554 -2.225 1.00 0.00 C ATOM 263 O ILE A 20 -0.611 11.479 -2.557 1.00 0.00 O ATOM 264 CB ILE A 20 -1.710 11.704 -0.031 1.00 0.00 C ATOM 265 CG1 ILE A 20 -2.069 11.519 1.444 1.00 0.00 C ATOM 266 CG2 ILE A 20 -2.660 12.693 -0.691 1.00 0.00 C ATOM 267 CD1 ILE A 20 -3.476 11.008 1.663 1.00 0.00 C ATOM 0 H ILE A 20 -1.348 8.620 0.355 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.753 9.944 -0.718 1.00 0.00 H new ATOM 0 HB ILE A 20 -0.699 12.107 -0.095 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.363 10.823 1.897 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.952 12.472 1.960 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -2.623 13.644 -0.159 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -2.363 12.846 -1.729 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -3.676 12.299 -0.659 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -3.662 10.900 2.732 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.190 11.715 1.240 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -3.592 10.040 1.175 1.00 0.00 H new ATOM 279 N GLY A 21 -1.866 9.689 -3.095 1.00 0.00 N ATOM 280 CA GLY A 21 -1.563 9.794 -4.510 1.00 0.00 C ATOM 281 C GLY A 21 -1.847 8.507 -5.260 1.00 0.00 C ATOM 282 O GLY A 21 -2.900 8.362 -5.881 1.00 0.00 O ATOM 0 H GLY A 21 -2.484 8.917 -2.845 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.151 10.602 -4.945 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -0.513 10.060 -4.635 1.00 0.00 H new ATOM 286 N GLU A 22 -0.905 7.571 -5.202 1.00 0.00 N ATOM 287 CA GLU A 22 -1.059 6.289 -5.880 1.00 0.00 C ATOM 288 C GLU A 22 -1.052 5.140 -4.876 1.00 0.00 C ATOM 289 O GLU A 22 -0.093 4.965 -4.124 1.00 0.00 O ATOM 290 CB GLU A 22 0.060 6.095 -6.906 1.00 0.00 C ATOM 291 CG GLU A 22 -0.429 5.567 -8.245 1.00 0.00 C ATOM 292 CD GLU A 22 -1.188 6.610 -9.039 1.00 0.00 C ATOM 293 OE1 GLU A 22 -1.963 7.374 -8.428 1.00 0.00 O ATOM 294 OE2 GLU A 22 -1.007 6.665 -10.275 1.00 0.00 O ATOM 0 H GLU A 22 -0.028 7.676 -4.693 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.019 6.290 -6.396 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.567 7.047 -7.063 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.799 5.404 -6.500 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.424 5.221 -8.829 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.072 4.703 -8.078 1.00 0.00 H new ATOM 301 N PHE A 23 -2.128 4.360 -4.869 1.00 0.00 N ATOM 302 CA PHE A 23 -2.245 3.230 -3.955 1.00 0.00 C ATOM 303 C PHE A 23 -1.414 2.047 -4.442 1.00 0.00 C ATOM 304 O PHE A 23 -1.497 1.655 -5.606 1.00 0.00 O ATOM 305 CB PHE A 23 -3.712 2.814 -3.809 1.00 0.00 C ATOM 306 CG PHE A 23 -3.911 1.619 -2.920 1.00 0.00 C ATOM 307 CD1 PHE A 23 -3.803 1.737 -1.543 1.00 0.00 C ATOM 308 CD2 PHE A 23 -4.200 0.377 -3.461 1.00 0.00 C ATOM 309 CE1 PHE A 23 -3.981 0.640 -0.724 1.00 0.00 C ATOM 310 CE2 PHE A 23 -4.378 -0.725 -2.646 1.00 0.00 C ATOM 311 CZ PHE A 23 -4.270 -0.593 -1.276 1.00 0.00 C ATOM 0 H PHE A 23 -2.930 4.490 -5.485 1.00 0.00 H new ATOM 0 HA PHE A 23 -1.865 3.541 -2.982 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -4.281 3.653 -3.409 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -4.119 2.594 -4.796 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -3.577 2.698 -1.106 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -4.287 0.268 -4.532 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -3.894 0.746 0.347 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -4.601 -1.688 -3.080 1.00 0.00 H new ATOM 0 HZ PHE A 23 -4.411 -1.452 -0.637 1.00 0.00 H new ATOM 321 N GLN A 24 -0.618 1.479 -3.542 1.00 0.00 N ATOM 322 CA GLN A 24 0.225 0.338 -3.879 1.00 0.00 C ATOM 323 C GLN A 24 0.235 -0.683 -2.745 1.00 0.00 C ATOM 324 O GLN A 24 0.901 -0.492 -1.727 1.00 0.00 O ATOM 325 CB GLN A 24 1.653 0.799 -4.180 1.00 0.00 C ATOM 326 CG GLN A 24 1.724 1.951 -5.170 1.00 0.00 C ATOM 327 CD GLN A 24 2.779 1.738 -6.240 1.00 0.00 C ATOM 328 OE1 GLN A 24 3.713 0.956 -6.060 1.00 0.00 O ATOM 329 NE2 GLN A 24 2.633 2.433 -7.362 1.00 0.00 N ATOM 0 H GLN A 24 -0.539 1.790 -2.574 1.00 0.00 H new ATOM 0 HA GLN A 24 -0.189 -0.137 -4.769 1.00 0.00 H new ATOM 0 HB2 GLN A 24 2.132 1.101 -3.249 1.00 0.00 H new ATOM 0 HB3 GLN A 24 2.223 -0.043 -4.573 1.00 0.00 H new ATOM 0 HG2 GLN A 24 0.751 2.077 -5.645 1.00 0.00 H new ATOM 0 HG3 GLN A 24 1.939 2.874 -4.632 1.00 0.00 H new ATOM 0 HE21 GLN A 24 1.843 3.070 -7.468 1.00 0.00 H new ATOM 0 HE22 GLN A 24 3.310 2.330 -8.118 1.00 0.00 H new ATOM 338 N CYS A 25 -0.511 -1.767 -2.932 1.00 0.00 N ATOM 339 CA CYS A 25 -0.593 -2.824 -1.929 1.00 0.00 C ATOM 340 C CYS A 25 0.454 -3.901 -2.195 1.00 0.00 C ATOM 341 O CYS A 25 0.484 -4.502 -3.271 1.00 0.00 O ATOM 342 CB CYS A 25 -1.996 -3.441 -1.923 1.00 0.00 C ATOM 343 SG CYS A 25 -2.171 -4.910 -0.855 1.00 0.00 S ATOM 0 H CYS A 25 -1.068 -1.937 -3.769 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.396 -2.386 -0.951 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.711 -2.684 -1.599 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.263 -3.715 -2.944 1.00 0.00 H new ATOM 348 N ILE A 26 1.309 -4.144 -1.209 1.00 0.00 N ATOM 349 CA ILE A 26 2.355 -5.150 -1.335 1.00 0.00 C ATOM 350 C ILE A 26 1.860 -6.510 -0.860 1.00 0.00 C ATOM 351 O ILE A 26 1.978 -6.848 0.317 1.00 0.00 O ATOM 352 CB ILE A 26 3.613 -4.765 -0.533 1.00 0.00 C ATOM 353 CG1 ILE A 26 3.976 -3.299 -0.778 1.00 0.00 C ATOM 354 CG2 ILE A 26 4.774 -5.675 -0.901 1.00 0.00 C ATOM 355 CD1 ILE A 26 4.362 -3.005 -2.211 1.00 0.00 C ATOM 0 H ILE A 26 1.298 -3.657 -0.313 1.00 0.00 H new ATOM 0 HA ILE A 26 2.616 -5.205 -2.392 1.00 0.00 H new ATOM 0 HB ILE A 26 3.401 -4.891 0.529 1.00 0.00 H new ATOM 0 HG12 ILE A 26 3.128 -2.672 -0.502 1.00 0.00 H new ATOM 0 HG13 ILE A 26 4.803 -3.023 -0.123 1.00 0.00 H new ATOM 0 HG21 ILE A 26 5.655 -5.391 -0.326 1.00 0.00 H new ATOM 0 HG22 ILE A 26 4.512 -6.709 -0.676 1.00 0.00 H new ATOM 0 HG23 ILE A 26 4.988 -5.579 -1.965 1.00 0.00 H new ATOM 0 HD11 ILE A 26 4.607 -1.948 -2.312 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.229 -3.606 -2.485 1.00 0.00 H new ATOM 0 HD13 ILE A 26 3.529 -3.249 -2.870 1.00 0.00 H new ATOM 367 N CYS A 27 1.299 -7.286 -1.781 1.00 0.00 N ATOM 368 CA CYS A 27 0.782 -8.608 -1.452 1.00 0.00 C ATOM 369 C CYS A 27 1.916 -9.612 -1.277 1.00 0.00 C ATOM 370 O CYS A 27 3.091 -9.268 -1.405 1.00 0.00 O ATOM 371 CB CYS A 27 -0.179 -9.091 -2.541 1.00 0.00 C ATOM 372 SG CYS A 27 -1.779 -8.221 -2.566 1.00 0.00 S ATOM 0 H CYS A 27 1.191 -7.022 -2.760 1.00 0.00 H new ATOM 0 HA CYS A 27 0.242 -8.531 -0.508 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.301 -8.972 -3.512 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.360 -10.157 -2.403 1.00 0.00 H new ATOM 377 N MET A 28 1.552 -10.854 -0.981 1.00 0.00 N ATOM 378 CA MET A 28 2.531 -11.915 -0.784 1.00 0.00 C ATOM 379 C MET A 28 3.117 -12.374 -2.116 1.00 0.00 C ATOM 380 O MET A 28 2.484 -12.234 -3.163 1.00 0.00 O ATOM 381 CB MET A 28 1.881 -13.097 -0.063 1.00 0.00 C ATOM 382 CG MET A 28 1.131 -12.698 1.198 1.00 0.00 C ATOM 383 SD MET A 28 0.005 -13.983 1.773 1.00 0.00 S ATOM 384 CE MET A 28 -1.504 -13.512 0.931 1.00 0.00 C ATOM 0 H MET A 28 0.582 -11.151 -0.872 1.00 0.00 H new ATOM 0 HA MET A 28 3.343 -11.522 -0.173 1.00 0.00 H new ATOM 0 HB2 MET A 28 1.191 -13.594 -0.745 1.00 0.00 H new ATOM 0 HB3 MET A 28 2.652 -13.823 0.196 1.00 0.00 H new ATOM 0 HG2 MET A 28 1.849 -12.470 1.986 1.00 0.00 H new ATOM 0 HG3 MET A 28 0.567 -11.785 1.007 1.00 0.00 H new ATOM 0 HE1 MET A 28 -2.293 -14.224 1.173 1.00 0.00 H new ATOM 0 HE2 MET A 28 -1.804 -12.515 1.253 1.00 0.00 H new ATOM 0 HE3 MET A 28 -1.334 -13.510 -0.146 1.00 0.00 H new ATOM 394 N PRO A 29 4.339 -12.936 -2.096 1.00 0.00 N ATOM 395 CA PRO A 29 5.007 -13.420 -3.308 1.00 0.00 C ATOM 396 C PRO A 29 4.145 -14.417 -4.075 1.00 0.00 C ATOM 397 O PRO A 29 3.640 -15.385 -3.503 1.00 0.00 O ATOM 398 CB PRO A 29 6.281 -14.099 -2.785 1.00 0.00 C ATOM 399 CG PRO A 29 6.068 -14.271 -1.318 1.00 0.00 C ATOM 400 CD PRO A 29 5.163 -13.149 -0.899 1.00 0.00 C ATOM 0 HA PRO A 29 5.209 -12.611 -4.010 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.442 -15.060 -3.273 1.00 0.00 H new ATOM 0 HB3 PRO A 29 7.161 -13.488 -2.985 1.00 0.00 H new ATOM 0 HG2 PRO A 29 5.617 -15.239 -1.100 1.00 0.00 H new ATOM 0 HG3 PRO A 29 7.014 -14.232 -0.779 1.00 0.00 H new ATOM 0 HD2 PRO A 29 4.558 -13.418 -0.033 1.00 0.00 H new ATOM 0 HD3 PRO A 29 5.725 -12.255 -0.629 1.00 0.00 H new ATOM 408 N GLY A 30 3.974 -14.173 -5.368 1.00 0.00 N ATOM 409 CA GLY A 30 3.166 -15.055 -6.189 1.00 0.00 C ATOM 410 C GLY A 30 1.698 -15.006 -5.811 1.00 0.00 C ATOM 411 O GLY A 30 0.955 -15.956 -6.057 1.00 0.00 O ATOM 0 H GLY A 30 4.381 -13.380 -5.864 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.279 -14.777 -7.237 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.531 -16.077 -6.089 1.00 0.00 H new ATOM 415 N TYR A 31 1.282 -13.896 -5.210 1.00 0.00 N ATOM 416 CA TYR A 31 -0.105 -13.722 -4.794 1.00 0.00 C ATOM 417 C TYR A 31 -0.844 -12.788 -5.746 1.00 0.00 C ATOM 418 O TYR A 31 -0.412 -11.659 -5.981 1.00 0.00 O ATOM 419 CB TYR A 31 -0.165 -13.170 -3.368 1.00 0.00 C ATOM 420 CG TYR A 31 -1.410 -13.572 -2.611 1.00 0.00 C ATOM 421 CD1 TYR A 31 -1.715 -14.911 -2.399 1.00 0.00 C ATOM 422 CD2 TYR A 31 -2.279 -12.613 -2.105 1.00 0.00 C ATOM 423 CE1 TYR A 31 -2.853 -15.282 -1.707 1.00 0.00 C ATOM 424 CE2 TYR A 31 -3.417 -12.977 -1.412 1.00 0.00 C ATOM 425 CZ TYR A 31 -3.699 -14.311 -1.216 1.00 0.00 C ATOM 426 OH TYR A 31 -4.832 -14.678 -0.525 1.00 0.00 O ATOM 0 H TYR A 31 1.887 -13.102 -5.000 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.592 -14.697 -4.819 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.711 -13.514 -2.818 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.110 -12.082 -3.407 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -1.053 -15.674 -2.781 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -2.061 -11.566 -2.256 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -3.078 -16.327 -1.552 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -4.083 -12.219 -1.026 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.674 -15.529 -0.065 1.00 0.00 H new ATOM 436 N GLU A 32 -1.958 -13.263 -6.291 1.00 0.00 N ATOM 437 CA GLU A 32 -2.754 -12.469 -7.218 1.00 0.00 C ATOM 438 C GLU A 32 -3.807 -11.655 -6.472 1.00 0.00 C ATOM 439 O GLU A 32 -4.114 -11.934 -5.313 1.00 0.00 O ATOM 440 CB GLU A 32 -3.430 -13.374 -8.249 1.00 0.00 C ATOM 441 CG GLU A 32 -4.154 -12.610 -9.348 1.00 0.00 C ATOM 442 CD GLU A 32 -4.375 -13.449 -10.592 1.00 0.00 C ATOM 443 OE1 GLU A 32 -4.786 -14.621 -10.452 1.00 0.00 O ATOM 444 OE2 GLU A 32 -4.137 -12.934 -11.704 1.00 0.00 O ATOM 0 H GLU A 32 -2.330 -14.195 -6.107 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.085 -11.780 -7.733 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -2.678 -14.020 -8.702 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.142 -14.023 -7.739 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -5.117 -12.264 -8.972 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -3.577 -11.723 -9.610 1.00 0.00 H new ATOM 451 N GLY A 33 -4.354 -10.647 -7.145 1.00 0.00 N ATOM 452 CA GLY A 33 -5.366 -9.809 -6.530 1.00 0.00 C ATOM 453 C GLY A 33 -4.838 -8.435 -6.169 1.00 0.00 C ATOM 454 O GLY A 33 -3.711 -8.301 -5.693 1.00 0.00 O ATOM 0 H GLY A 33 -4.114 -10.396 -8.104 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -6.210 -9.703 -7.212 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -5.742 -10.298 -5.631 1.00 0.00 H new ATOM 458 N VAL A 34 -5.654 -7.411 -6.396 1.00 0.00 N ATOM 459 CA VAL A 34 -5.263 -6.040 -6.094 1.00 0.00 C ATOM 460 C VAL A 34 -4.993 -5.860 -4.604 1.00 0.00 C ATOM 461 O VAL A 34 -3.911 -5.427 -4.205 1.00 0.00 O ATOM 462 CB VAL A 34 -6.347 -5.041 -6.538 1.00 0.00 C ATOM 463 CG1 VAL A 34 -5.917 -3.610 -6.248 1.00 0.00 C ATOM 464 CG2 VAL A 34 -6.649 -5.221 -8.015 1.00 0.00 C ATOM 0 H VAL A 34 -6.591 -7.505 -6.788 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.346 -5.840 -6.649 1.00 0.00 H new ATOM 0 HB VAL A 34 -7.255 -5.240 -5.969 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -6.699 -2.923 -6.570 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -5.748 -3.491 -5.178 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -4.996 -3.390 -6.788 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -7.417 -4.510 -8.319 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -5.743 -5.047 -8.595 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -7.004 -6.236 -8.193 1.00 0.00 H new ATOM 474 N TYR A 35 -5.984 -6.194 -3.784 1.00 0.00 N ATOM 475 CA TYR A 35 -5.856 -6.069 -2.337 1.00 0.00 C ATOM 476 C TYR A 35 -5.603 -7.427 -1.692 1.00 0.00 C ATOM 477 O TYR A 35 -6.093 -7.709 -0.600 1.00 0.00 O ATOM 478 CB TYR A 35 -7.117 -5.438 -1.746 1.00 0.00 C ATOM 479 CG TYR A 35 -7.560 -4.185 -2.467 1.00 0.00 C ATOM 480 CD1 TYR A 35 -6.631 -3.293 -2.988 1.00 0.00 C ATOM 481 CD2 TYR A 35 -8.907 -3.896 -2.623 1.00 0.00 C ATOM 482 CE1 TYR A 35 -7.035 -2.147 -3.646 1.00 0.00 C ATOM 483 CE2 TYR A 35 -9.321 -2.752 -3.279 1.00 0.00 C ATOM 484 CZ TYR A 35 -8.381 -1.882 -3.788 1.00 0.00 C ATOM 485 OH TYR A 35 -8.788 -0.742 -4.444 1.00 0.00 O ATOM 0 H TYR A 35 -6.886 -6.554 -4.098 1.00 0.00 H new ATOM 0 HA TYR A 35 -5.002 -5.424 -2.128 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -7.926 -6.168 -1.773 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -6.937 -5.200 -0.698 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -5.577 -3.498 -2.877 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -9.645 -4.576 -2.225 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -6.301 -1.463 -4.047 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -10.374 -2.541 -3.392 1.00 0.00 H new ATOM 0 HH TYR A 35 -9.767 -0.705 -4.459 1.00 0.00 H new ATOM 495 N CYS A 36 -4.837 -8.269 -2.380 1.00 0.00 N ATOM 496 CA CYS A 36 -4.521 -9.602 -1.875 1.00 0.00 C ATOM 497 C CYS A 36 -5.799 -10.396 -1.618 1.00 0.00 C ATOM 498 O CYS A 36 -6.501 -10.159 -0.636 1.00 0.00 O ATOM 499 CB CYS A 36 -3.702 -9.505 -0.586 1.00 0.00 C ATOM 500 SG CYS A 36 -2.384 -8.246 -0.627 1.00 0.00 S ATOM 0 H CYS A 36 -4.424 -8.053 -3.287 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.931 -10.121 -2.631 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -4.375 -9.283 0.242 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -3.254 -10.477 -0.380 1.00 0.00 H new ATOM 505 N GLU A 37 -6.095 -11.337 -2.507 1.00 0.00 N ATOM 506 CA GLU A 37 -7.292 -12.162 -2.370 1.00 0.00 C ATOM 507 C GLU A 37 -7.267 -13.346 -3.335 1.00 0.00 C ATOM 508 O GLU A 37 -7.765 -14.425 -3.015 1.00 0.00 O ATOM 509 CB GLU A 37 -8.548 -11.318 -2.604 1.00 0.00 C ATOM 510 CG GLU A 37 -8.613 -10.679 -3.983 1.00 0.00 C ATOM 511 CD GLU A 37 -8.266 -9.204 -3.961 1.00 0.00 C ATOM 512 OE1 GLU A 37 -7.208 -8.851 -3.398 1.00 0.00 O ATOM 513 OE2 GLU A 37 -9.051 -8.401 -4.507 1.00 0.00 O ATOM 0 H GLU A 37 -5.526 -11.548 -3.327 1.00 0.00 H new ATOM 0 HA GLU A 37 -7.310 -12.557 -1.354 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -9.427 -11.946 -2.464 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -8.593 -10.534 -1.848 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -7.928 -11.199 -4.653 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -9.616 -10.806 -4.391 1.00 0.00 H new ATOM 520 N ILE A 38 -6.688 -13.143 -4.515 1.00 0.00 N ATOM 521 CA ILE A 38 -6.606 -14.201 -5.515 1.00 0.00 C ATOM 522 C ILE A 38 -5.328 -15.015 -5.349 1.00 0.00 C ATOM 523 O ILE A 38 -5.372 -16.235 -5.196 1.00 0.00 O ATOM 524 CB ILE A 38 -6.662 -13.628 -6.945 1.00 0.00 C ATOM 525 CG1 ILE A 38 -7.894 -12.734 -7.111 1.00 0.00 C ATOM 526 CG2 ILE A 38 -6.677 -14.753 -7.970 1.00 0.00 C ATOM 527 CD1 ILE A 38 -9.170 -13.362 -6.592 1.00 0.00 C ATOM 0 H ILE A 38 -6.270 -12.258 -4.801 1.00 0.00 H new ATOM 0 HA ILE A 38 -7.467 -14.851 -5.362 1.00 0.00 H new ATOM 0 HB ILE A 38 -5.770 -13.024 -7.112 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -7.723 -11.793 -6.589 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -8.020 -12.494 -8.167 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -6.717 -14.330 -8.974 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -5.773 -15.353 -7.865 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -7.552 -15.382 -7.807 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -10.002 -12.673 -6.742 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -9.365 -14.289 -7.131 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -9.064 -13.576 -5.529 1.00 0.00 H new