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= -0.0207 X(o=0.51,f=0.44) USER MOD Set 1.2: A 31 TYR OH : rot -119:sc= 0.535 USER MOD Single : A 8 ASN : amide:sc= -0.0357 X(o=-0.036,f=-0.22) 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 13:sc= -2.81 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.333 K(o=-0.33,f=-2.2) USER MOD Single : A 28 MET CE :methyl 179:sc= 0 (180deg=-0.000248) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 98 N ASN A 8 -5.718 -0.580 6.604 1.00 0.00 N ATOM 99 CA ASN A 8 -5.156 -1.722 5.891 1.00 0.00 C ATOM 100 C ASN A 8 -6.051 -2.136 4.722 1.00 0.00 C ATOM 101 O ASN A 8 -7.026 -2.865 4.908 1.00 0.00 O ATOM 102 CB ASN A 8 -4.970 -2.903 6.847 1.00 0.00 C ATOM 103 CG ASN A 8 -3.873 -2.658 7.862 1.00 0.00 C ATOM 104 OD1 ASN A 8 -3.400 -1.532 8.024 1.00 0.00 O ATOM 105 ND2 ASN A 8 -3.458 -3.714 8.552 1.00 0.00 N ATOM 0 HA ASN A 8 -4.186 -1.426 5.492 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -5.907 -3.095 7.369 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -4.736 -3.799 6.272 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -2.720 -3.610 9.248 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -3.878 -4.629 8.386 1.00 0.00 H new ATOM 112 N PRO A 9 -5.729 -1.679 3.499 1.00 0.00 N ATOM 113 CA PRO A 9 -6.511 -2.012 2.305 1.00 0.00 C ATOM 114 C PRO A 9 -6.342 -3.472 1.897 1.00 0.00 C ATOM 115 O PRO A 9 -7.266 -4.092 1.369 1.00 0.00 O ATOM 116 CB PRO A 9 -5.934 -1.087 1.232 1.00 0.00 C ATOM 117 CG PRO A 9 -4.540 -0.812 1.679 1.00 0.00 C ATOM 118 CD PRO A 9 -4.582 -0.808 3.183 1.00 0.00 C ATOM 0 HA PRO A 9 -7.581 -1.881 2.467 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.949 -1.561 0.251 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -6.512 -0.167 1.150 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.854 -1.574 1.310 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.189 0.146 1.296 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.656 -1.193 3.611 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.722 0.198 3.578 1.00 0.00 H new ATOM 126 N CYS A 10 -5.157 -4.017 2.151 1.00 0.00 N ATOM 127 CA CYS A 10 -4.862 -5.402 1.817 1.00 0.00 C ATOM 128 C CYS A 10 -5.488 -6.344 2.840 1.00 0.00 C ATOM 129 O CYS A 10 -5.297 -6.181 4.044 1.00 0.00 O ATOM 130 CB CYS A 10 -3.345 -5.629 1.756 1.00 0.00 C ATOM 131 SG CYS A 10 -2.385 -4.189 1.172 1.00 0.00 S ATOM 0 H CYS A 10 -4.384 -3.517 2.589 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.289 -5.614 0.837 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.992 -5.906 2.749 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.143 -6.475 1.099 1.00 0.00 H new ATOM 136 N GLN A 11 -6.238 -7.331 2.355 1.00 0.00 N ATOM 137 CA GLN A 11 -6.887 -8.296 3.236 1.00 0.00 C ATOM 138 C GLN A 11 -6.028 -9.540 3.395 1.00 0.00 C ATOM 139 O GLN A 11 -6.519 -10.668 3.346 1.00 0.00 O ATOM 140 CB GLN A 11 -8.270 -8.670 2.700 1.00 0.00 C ATOM 141 CG GLN A 11 -9.122 -7.469 2.319 1.00 0.00 C ATOM 142 CD GLN A 11 -10.388 -7.364 3.145 1.00 0.00 C ATOM 143 OE1 GLN A 11 -10.340 -7.327 4.374 1.00 0.00 O ATOM 144 NE2 GLN A 11 -11.531 -7.317 2.471 1.00 0.00 N ATOM 0 H GLN A 11 -6.410 -7.482 1.361 1.00 0.00 H new ATOM 0 HA GLN A 11 -7.009 -7.833 4.215 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -8.151 -9.311 1.827 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -8.797 -9.254 3.455 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -8.536 -6.559 2.443 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -9.386 -7.536 1.264 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -11.524 -7.351 1.452 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -12.416 -7.247 2.973 1.00 0.00 H new ATOM 153 N ASN A 12 -4.741 -9.310 3.587 1.00 0.00 N ATOM 154 CA ASN A 12 -3.780 -10.387 3.761 1.00 0.00 C ATOM 155 C ASN A 12 -2.622 -9.917 4.638 1.00 0.00 C ATOM 156 O ASN A 12 -2.733 -8.904 5.329 1.00 0.00 O ATOM 157 CB ASN A 12 -3.273 -10.850 2.392 1.00 0.00 C ATOM 158 CG ASN A 12 -4.119 -11.965 1.811 1.00 0.00 C ATOM 159 OD1 ASN A 12 -3.935 -13.137 2.142 1.00 0.00 O ATOM 160 ND2 ASN A 12 -5.053 -11.605 0.938 1.00 0.00 N ATOM 0 H ASN A 12 -4.333 -8.376 3.627 1.00 0.00 H new ATOM 0 HA ASN A 12 -4.263 -11.229 4.256 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.268 -10.005 1.704 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.242 -11.191 2.485 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -5.653 -12.312 0.513 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -5.170 -10.622 0.693 1.00 0.00 H new ATOM 167 N ASP A 13 -1.506 -10.639 4.597 1.00 0.00 N ATOM 168 CA ASP A 13 -0.334 -10.270 5.381 1.00 0.00 C ATOM 169 C ASP A 13 0.580 -9.345 4.579 1.00 0.00 C ATOM 170 O ASP A 13 1.791 -9.314 4.794 1.00 0.00 O ATOM 171 CB ASP A 13 0.434 -11.521 5.811 1.00 0.00 C ATOM 172 CG ASP A 13 -0.332 -12.353 6.821 1.00 0.00 C ATOM 173 OD1 ASP A 13 -0.919 -11.763 7.752 1.00 0.00 O ATOM 174 OD2 ASP A 13 -0.345 -13.594 6.679 1.00 0.00 O ATOM 0 H ASP A 13 -1.390 -11.480 4.031 1.00 0.00 H new ATOM 0 HA ASP A 13 -0.671 -9.740 6.271 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.651 -12.130 4.933 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.392 -11.226 6.239 1.00 0.00 H new ATOM 179 N ALA A 14 -0.013 -8.596 3.649 1.00 0.00 N ATOM 180 CA ALA A 14 0.734 -7.678 2.811 1.00 0.00 C ATOM 181 C ALA A 14 1.189 -6.452 3.593 1.00 0.00 C ATOM 182 O ALA A 14 0.991 -6.364 4.804 1.00 0.00 O ATOM 183 CB ALA A 14 -0.130 -7.265 1.630 1.00 0.00 C ATOM 0 H ALA A 14 -1.016 -8.613 3.462 1.00 0.00 H new ATOM 0 HA ALA A 14 1.630 -8.184 2.452 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.426 -6.575 0.996 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.403 -8.148 1.052 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.034 -6.776 1.994 1.00 0.00 H new ATOM 189 N THR A 15 1.796 -5.507 2.886 1.00 0.00 N ATOM 190 CA THR A 15 2.284 -4.279 3.502 1.00 0.00 C ATOM 191 C THR A 15 1.774 -3.060 2.739 1.00 0.00 C ATOM 192 O THR A 15 1.912 -2.977 1.518 1.00 0.00 O ATOM 193 CB THR A 15 3.814 -4.284 3.538 1.00 0.00 C ATOM 194 OG1 THR A 15 4.290 -5.318 4.379 1.00 0.00 O ATOM 195 CG2 THR A 15 4.421 -2.989 4.034 1.00 0.00 C ATOM 0 H THR A 15 1.963 -5.568 1.882 1.00 0.00 H new ATOM 0 HA THR A 15 1.908 -4.226 4.524 1.00 0.00 H new ATOM 0 HB THR A 15 4.117 -4.432 2.501 1.00 0.00 H new ATOM 0 HG1 THR A 15 5.270 -5.307 4.388 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.508 -3.072 4.030 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.117 -2.171 3.381 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.076 -2.791 5.049 1.00 0.00 H new ATOM 202 N CYS A 16 1.180 -2.118 3.466 1.00 0.00 N ATOM 203 CA CYS A 16 0.646 -0.907 2.853 1.00 0.00 C ATOM 204 C CYS A 16 1.641 0.245 2.957 1.00 0.00 C ATOM 205 O CYS A 16 2.082 0.604 4.049 1.00 0.00 O ATOM 206 CB CYS A 16 -0.676 -0.513 3.515 1.00 0.00 C ATOM 207 SG CYS A 16 -1.760 0.505 2.461 1.00 0.00 S ATOM 0 H CYS A 16 1.057 -2.170 4.477 1.00 0.00 H new ATOM 0 HA CYS A 16 0.469 -1.116 1.798 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.211 -1.419 3.801 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.462 0.034 4.433 1.00 0.00 H new ATOM 0 HG CYS A 16 -1.321 0.482 1.237 1.00 0.00 H new ATOM 212 N LEU A 17 1.985 0.823 1.810 1.00 0.00 N ATOM 213 CA LEU A 17 2.922 1.939 1.767 1.00 0.00 C ATOM 214 C LEU A 17 2.258 3.172 1.156 1.00 0.00 C ATOM 215 O LEU A 17 2.457 3.480 -0.019 1.00 0.00 O ATOM 216 CB LEU A 17 4.170 1.555 0.966 1.00 0.00 C ATOM 217 CG LEU A 17 5.487 1.646 1.740 1.00 0.00 C ATOM 218 CD1 LEU A 17 6.616 1.013 0.944 1.00 0.00 C ATOM 219 CD2 LEU A 17 5.811 3.096 2.070 1.00 0.00 C ATOM 0 H LEU A 17 1.629 0.536 0.898 1.00 0.00 H new ATOM 0 HA LEU A 17 3.222 2.178 2.787 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.050 0.535 0.601 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.235 2.201 0.091 1.00 0.00 H new ATOM 0 HG LEU A 17 5.377 1.097 2.675 1.00 0.00 H new ATOM 0 HD11 LEU A 17 7.545 1.086 1.509 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.386 -0.036 0.758 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.727 1.534 -0.007 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.751 3.143 2.620 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.903 3.668 1.146 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.012 3.518 2.680 1.00 0.00 H new ATOM 231 N ASP A 18 1.464 3.867 1.963 1.00 0.00 N ATOM 232 CA ASP A 18 0.765 5.060 1.502 1.00 0.00 C ATOM 233 C ASP A 18 1.438 6.326 2.022 1.00 0.00 C ATOM 234 O ASP A 18 1.770 6.425 3.204 1.00 0.00 O ATOM 235 CB ASP A 18 -0.700 5.020 1.947 1.00 0.00 C ATOM 236 CG ASP A 18 -0.853 5.132 3.454 1.00 0.00 C ATOM 237 OD1 ASP A 18 -0.153 4.395 4.179 1.00 0.00 O ATOM 238 OD2 ASP A 18 -1.677 5.956 3.906 1.00 0.00 O ATOM 0 H ASP A 18 1.289 3.625 2.938 1.00 0.00 H new ATOM 0 HA ASP A 18 0.806 5.077 0.413 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -1.244 5.834 1.468 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.154 4.089 1.607 1.00 0.00 H new ATOM 243 N GLN A 19 1.638 7.291 1.131 1.00 0.00 N ATOM 244 CA GLN A 19 2.271 8.553 1.497 1.00 0.00 C ATOM 245 C GLN A 19 1.616 9.722 0.768 1.00 0.00 C ATOM 246 O GLN A 19 2.177 10.267 -0.182 1.00 0.00 O ATOM 247 CB GLN A 19 3.767 8.509 1.176 1.00 0.00 C ATOM 248 CG GLN A 19 4.529 9.733 1.655 1.00 0.00 C ATOM 249 CD GLN A 19 5.895 9.858 1.009 1.00 0.00 C ATOM 250 OE1 GLN A 19 6.219 10.880 0.406 1.00 0.00 O ATOM 251 NE2 GLN A 19 6.706 8.813 1.134 1.00 0.00 N ATOM 0 H GLN A 19 1.371 7.223 0.149 1.00 0.00 H new ATOM 0 HA GLN A 19 2.141 8.699 2.569 1.00 0.00 H new ATOM 0 HB2 GLN A 19 4.202 7.620 1.632 1.00 0.00 H new ATOM 0 HB3 GLN A 19 3.896 8.410 0.098 1.00 0.00 H new ATOM 0 HG2 GLN A 19 3.945 10.628 1.438 1.00 0.00 H new ATOM 0 HG3 GLN A 19 4.646 9.683 2.738 1.00 0.00 H new ATOM 0 HE21 GLN A 19 6.396 7.985 1.643 1.00 0.00 H new ATOM 0 HE22 GLN A 19 7.638 8.839 0.721 1.00 0.00 H new ATOM 260 N ILE A 20 0.425 10.102 1.221 1.00 0.00 N ATOM 261 CA ILE A 20 -0.311 11.205 0.614 1.00 0.00 C ATOM 262 C ILE A 20 -0.456 11.011 -0.893 1.00 0.00 C ATOM 263 O ILE A 20 0.430 11.379 -1.665 1.00 0.00 O ATOM 264 CB ILE A 20 0.385 12.552 0.891 1.00 0.00 C ATOM 265 CG1 ILE A 20 0.565 12.757 2.396 1.00 0.00 C ATOM 266 CG2 ILE A 20 -0.411 13.701 0.287 1.00 0.00 C ATOM 267 CD1 ILE A 20 1.424 13.952 2.744 1.00 0.00 C ATOM 0 H ILE A 20 -0.051 9.661 2.008 1.00 0.00 H new ATOM 0 HA ILE A 20 -1.303 11.216 1.065 1.00 0.00 H new ATOM 0 HB ILE A 20 1.369 12.535 0.423 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.415 12.877 2.858 1.00 0.00 H new ATOM 0 HG13 ILE A 20 1.012 11.861 2.826 1.00 0.00 H new ATOM 0 HG21 ILE A 20 0.097 14.643 0.493 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.492 13.561 -0.791 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.409 13.723 0.726 1.00 0.00 H new ATOM 0 HD11 ILE A 20 1.508 14.036 3.827 1.00 0.00 H new ATOM 0 HD12 ILE A 20 2.416 13.825 2.311 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.967 14.857 2.344 1.00 0.00 H new ATOM 279 N GLY A 21 -1.580 10.433 -1.303 1.00 0.00 N ATOM 280 CA GLY A 21 -1.822 10.200 -2.716 1.00 0.00 C ATOM 281 C GLY A 21 -1.989 8.729 -3.040 1.00 0.00 C ATOM 282 O GLY A 21 -2.803 8.041 -2.426 1.00 0.00 O ATOM 0 H GLY A 21 -2.328 10.122 -0.683 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.718 10.740 -3.022 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -0.992 10.605 -3.295 1.00 0.00 H new ATOM 286 N GLU A 22 -1.218 8.247 -4.007 1.00 0.00 N ATOM 287 CA GLU A 22 -1.284 6.846 -4.413 1.00 0.00 C ATOM 288 C GLU A 22 -0.308 5.999 -3.602 1.00 0.00 C ATOM 289 O GLU A 22 0.858 6.361 -3.441 1.00 0.00 O ATOM 290 CB GLU A 22 -0.979 6.710 -5.905 1.00 0.00 C ATOM 291 CG GLU A 22 -2.192 6.918 -6.796 1.00 0.00 C ATOM 292 CD GLU A 22 -1.821 7.394 -8.186 1.00 0.00 C ATOM 293 OE1 GLU A 22 -0.716 7.954 -8.346 1.00 0.00 O ATOM 294 OE2 GLU A 22 -2.634 7.206 -9.116 1.00 0.00 O ATOM 0 H GLU A 22 -0.539 8.805 -4.526 1.00 0.00 H new ATOM 0 HA GLU A 22 -2.295 6.485 -4.223 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.210 7.433 -6.177 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.566 5.719 -6.094 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.746 5.983 -6.872 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -2.858 7.646 -6.333 1.00 0.00 H new ATOM 301 N PHE A 23 -0.793 4.872 -3.094 1.00 0.00 N ATOM 302 CA PHE A 23 0.036 3.973 -2.299 1.00 0.00 C ATOM 303 C PHE A 23 0.344 2.692 -3.069 1.00 0.00 C ATOM 304 O PHE A 23 0.033 2.579 -4.254 1.00 0.00 O ATOM 305 CB PHE A 23 -0.662 3.636 -0.979 1.00 0.00 C ATOM 306 CG PHE A 23 -1.927 2.844 -1.151 1.00 0.00 C ATOM 307 CD1 PHE A 23 -1.888 1.461 -1.235 1.00 0.00 C ATOM 308 CD2 PHE A 23 -3.154 3.482 -1.229 1.00 0.00 C ATOM 309 CE1 PHE A 23 -3.050 0.729 -1.393 1.00 0.00 C ATOM 310 CE2 PHE A 23 -4.319 2.756 -1.387 1.00 0.00 C ATOM 311 CZ PHE A 23 -4.267 1.378 -1.469 1.00 0.00 C ATOM 0 H PHE A 23 -1.756 4.559 -3.218 1.00 0.00 H new ATOM 0 HA PHE A 23 0.977 4.480 -2.085 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.026 3.073 -0.348 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.892 4.562 -0.453 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -0.939 0.949 -1.176 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -3.201 4.559 -1.166 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -3.006 -0.348 -1.457 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -5.269 3.265 -1.446 1.00 0.00 H new ATOM 0 HZ PHE A 23 -5.177 0.809 -1.592 1.00 0.00 H new ATOM 321 N GLN A 24 0.958 1.731 -2.387 1.00 0.00 N ATOM 322 CA GLN A 24 1.308 0.460 -3.010 1.00 0.00 C ATOM 323 C GLN A 24 1.268 -0.676 -1.993 1.00 0.00 C ATOM 324 O GLN A 24 1.959 -0.636 -0.974 1.00 0.00 O ATOM 325 CB GLN A 24 2.699 0.544 -3.641 1.00 0.00 C ATOM 326 CG GLN A 24 2.742 1.384 -4.908 1.00 0.00 C ATOM 327 CD GLN A 24 1.995 0.741 -6.059 1.00 0.00 C ATOM 328 OE1 GLN A 24 1.440 -0.349 -5.924 1.00 0.00 O ATOM 329 NE2 GLN A 24 1.978 1.415 -7.205 1.00 0.00 N ATOM 0 H GLN A 24 1.223 1.808 -1.405 1.00 0.00 H new ATOM 0 HA GLN A 24 0.574 0.252 -3.788 1.00 0.00 H new ATOM 0 HB2 GLN A 24 3.394 0.963 -2.913 1.00 0.00 H new ATOM 0 HB3 GLN A 24 3.046 -0.463 -3.871 1.00 0.00 H new ATOM 0 HG2 GLN A 24 2.313 2.365 -4.704 1.00 0.00 H new ATOM 0 HG3 GLN A 24 3.780 1.545 -5.198 1.00 0.00 H new ATOM 0 HE21 GLN A 24 2.451 2.316 -7.274 1.00 0.00 H new ATOM 0 HE22 GLN A 24 1.492 1.031 -8.015 1.00 0.00 H new ATOM 338 N CYS A 25 0.457 -1.689 -2.277 1.00 0.00 N ATOM 339 CA CYS A 25 0.326 -2.840 -1.390 1.00 0.00 C ATOM 340 C CYS A 25 1.339 -3.918 -1.756 1.00 0.00 C ATOM 341 O CYS A 25 1.458 -4.302 -2.920 1.00 0.00 O ATOM 342 CB CYS A 25 -1.095 -3.408 -1.463 1.00 0.00 C ATOM 343 SG CYS A 25 -1.364 -4.891 -0.435 1.00 0.00 S ATOM 0 H CYS A 25 -0.121 -1.737 -3.116 1.00 0.00 H new ATOM 0 HA CYS A 25 0.523 -2.511 -0.370 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.799 -2.635 -1.156 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.323 -3.653 -2.500 1.00 0.00 H new ATOM 348 N ILE A 26 2.067 -4.406 -0.757 1.00 0.00 N ATOM 349 CA ILE A 26 3.067 -5.443 -0.978 1.00 0.00 C ATOM 350 C ILE A 26 2.447 -6.826 -0.836 1.00 0.00 C ATOM 351 O ILE A 26 2.432 -7.405 0.251 1.00 0.00 O ATOM 352 CB ILE A 26 4.246 -5.316 0.006 1.00 0.00 C ATOM 353 CG1 ILE A 26 4.692 -3.856 0.121 1.00 0.00 C ATOM 354 CG2 ILE A 26 5.404 -6.195 -0.440 1.00 0.00 C ATOM 355 CD1 ILE A 26 5.235 -3.289 -1.172 1.00 0.00 C ATOM 0 H ILE A 26 1.983 -4.100 0.212 1.00 0.00 H new ATOM 0 HA ILE A 26 3.444 -5.311 -1.992 1.00 0.00 H new ATOM 0 HB ILE A 26 3.916 -5.652 0.989 1.00 0.00 H new ATOM 0 HG12 ILE A 26 3.847 -3.250 0.448 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.457 -3.778 0.893 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.229 -6.095 0.265 1.00 0.00 H new ATOM 0 HG22 ILE A 26 5.080 -7.235 -0.473 1.00 0.00 H new ATOM 0 HG23 ILE A 26 5.734 -5.886 -1.432 1.00 0.00 H new ATOM 0 HD11 ILE A 26 5.532 -2.252 -1.018 1.00 0.00 H new ATOM 0 HD12 ILE A 26 6.100 -3.871 -1.489 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.465 -3.335 -1.942 1.00 0.00 H new ATOM 367 N CYS A 27 1.925 -7.345 -1.942 1.00 0.00 N ATOM 368 CA CYS A 27 1.290 -8.657 -1.946 1.00 0.00 C ATOM 369 C CYS A 27 2.266 -9.747 -1.514 1.00 0.00 C ATOM 370 O CYS A 27 3.336 -9.461 -0.976 1.00 0.00 O ATOM 371 CB CYS A 27 0.731 -8.970 -3.338 1.00 0.00 C ATOM 372 SG CYS A 27 -1.071 -9.237 -3.379 1.00 0.00 S ATOM 0 H CYS A 27 1.929 -6.876 -2.848 1.00 0.00 H new ATOM 0 HA CYS A 27 0.470 -8.635 -1.228 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.980 -8.149 -4.010 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.227 -9.860 -3.724 1.00 0.00 H new ATOM 377 N MET A 28 1.885 -10.998 -1.755 1.00 0.00 N ATOM 378 CA MET A 28 2.718 -12.138 -1.393 1.00 0.00 C ATOM 379 C MET A 28 3.292 -12.808 -2.639 1.00 0.00 C ATOM 380 O MET A 28 2.787 -12.615 -3.744 1.00 0.00 O ATOM 381 CB MET A 28 1.900 -13.148 -0.585 1.00 0.00 C ATOM 382 CG MET A 28 1.236 -12.545 0.643 1.00 0.00 C ATOM 383 SD MET A 28 -0.186 -13.502 1.203 1.00 0.00 S ATOM 384 CE MET A 28 0.612 -15.012 1.742 1.00 0.00 C ATOM 0 H MET A 28 1.002 -11.247 -2.201 1.00 0.00 H new ATOM 0 HA MET A 28 3.547 -11.778 -0.784 1.00 0.00 H new ATOM 0 HB2 MET A 28 1.133 -13.580 -1.228 1.00 0.00 H new ATOM 0 HB3 MET A 28 2.551 -13.964 -0.273 1.00 0.00 H new ATOM 0 HG2 MET A 28 1.965 -12.479 1.450 1.00 0.00 H new ATOM 0 HG3 MET A 28 0.918 -11.527 0.417 1.00 0.00 H new ATOM 0 HE1 MET A 28 -0.137 -15.700 2.133 1.00 0.00 H new ATOM 0 HE2 MET A 28 1.124 -15.474 0.898 1.00 0.00 H new ATOM 0 HE3 MET A 28 1.336 -14.782 2.523 1.00 0.00 H new ATOM 394 N PRO A 29 4.358 -13.610 -2.477 1.00 0.00 N ATOM 395 CA PRO A 29 4.999 -14.308 -3.596 1.00 0.00 C ATOM 396 C PRO A 29 3.997 -15.091 -4.440 1.00 0.00 C ATOM 397 O PRO A 29 3.691 -16.246 -4.147 1.00 0.00 O ATOM 398 CB PRO A 29 5.977 -15.262 -2.906 1.00 0.00 C ATOM 399 CG PRO A 29 6.283 -14.611 -1.603 1.00 0.00 C ATOM 400 CD PRO A 29 5.025 -13.896 -1.193 1.00 0.00 C ATOM 0 HA PRO A 29 5.476 -13.615 -4.289 1.00 0.00 H new ATOM 0 HB2 PRO A 29 5.534 -16.247 -2.762 1.00 0.00 H new ATOM 0 HB3 PRO A 29 6.880 -15.402 -3.501 1.00 0.00 H new ATOM 0 HG2 PRO A 29 6.573 -15.350 -0.856 1.00 0.00 H new ATOM 0 HG3 PRO A 29 7.115 -13.913 -1.701 1.00 0.00 H new ATOM 0 HD2 PRO A 29 4.403 -14.516 -0.547 1.00 0.00 H new ATOM 0 HD3 PRO A 29 5.244 -12.981 -0.642 1.00 0.00 H new ATOM 408 N GLY A 30 3.488 -14.450 -5.488 1.00 0.00 N ATOM 409 CA GLY A 30 2.525 -15.101 -6.357 1.00 0.00 C ATOM 410 C GLY A 30 1.111 -15.023 -5.816 1.00 0.00 C ATOM 411 O GLY A 30 0.431 -16.041 -5.690 1.00 0.00 O ATOM 0 H GLY A 30 3.725 -13.493 -5.750 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.559 -14.639 -7.343 1.00 0.00 H new ATOM 0 HA3 GLY A 30 2.805 -16.147 -6.485 1.00 0.00 H new ATOM 415 N TYR A 31 0.669 -13.812 -5.494 1.00 0.00 N ATOM 416 CA TYR A 31 -0.674 -13.604 -4.961 1.00 0.00 C ATOM 417 C TYR A 31 -1.475 -12.675 -5.869 1.00 0.00 C ATOM 418 O TYR A 31 -1.104 -11.518 -6.070 1.00 0.00 O ATOM 419 CB TYR A 31 -0.596 -13.023 -3.548 1.00 0.00 C ATOM 420 CG TYR A 31 -1.753 -13.423 -2.660 1.00 0.00 C ATOM 421 CD1 TYR A 31 -3.042 -12.975 -2.921 1.00 0.00 C ATOM 422 CD2 TYR A 31 -1.556 -14.252 -1.564 1.00 0.00 C ATOM 423 CE1 TYR A 31 -4.100 -13.340 -2.113 1.00 0.00 C ATOM 424 CE2 TYR A 31 -2.609 -14.623 -0.752 1.00 0.00 C ATOM 425 CZ TYR A 31 -3.879 -14.164 -1.030 1.00 0.00 C ATOM 426 OH TYR A 31 -4.933 -14.532 -0.222 1.00 0.00 O ATOM 0 H TYR A 31 1.220 -12.959 -5.592 1.00 0.00 H new ATOM 0 HA TYR A 31 -1.182 -14.567 -4.920 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.335 -13.346 -3.083 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.559 -11.936 -3.614 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -3.219 -12.331 -3.770 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.562 -14.613 -1.343 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -5.096 -12.982 -2.328 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -2.439 -15.269 0.096 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.774 -14.210 0.690 1.00 0.00 H new ATOM 436 N GLU A 32 -2.571 -13.189 -6.419 1.00 0.00 N ATOM 437 CA GLU A 32 -3.419 -12.404 -7.311 1.00 0.00 C ATOM 438 C GLU A 32 -4.505 -11.668 -6.531 1.00 0.00 C ATOM 439 O GLU A 32 -4.730 -11.938 -5.351 1.00 0.00 O ATOM 440 CB GLU A 32 -4.057 -13.311 -8.366 1.00 0.00 C ATOM 441 CG GLU A 32 -4.086 -12.697 -9.755 1.00 0.00 C ATOM 442 CD GLU A 32 -2.698 -12.451 -10.314 1.00 0.00 C ATOM 443 OE1 GLU A 32 -1.938 -13.430 -10.467 1.00 0.00 O ATOM 444 OE2 GLU A 32 -2.370 -11.280 -10.597 1.00 0.00 O ATOM 0 H GLU A 32 -2.893 -14.144 -6.263 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.792 -11.662 -7.806 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -3.508 -14.252 -8.405 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -5.076 -13.549 -8.061 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -4.633 -13.357 -10.428 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -4.632 -11.754 -9.720 1.00 0.00 H new ATOM 451 N GLY A 33 -5.175 -10.735 -7.203 1.00 0.00 N ATOM 452 CA GLY A 33 -6.230 -9.971 -6.561 1.00 0.00 C ATOM 453 C GLY A 33 -5.737 -8.643 -6.021 1.00 0.00 C ATOM 454 O GLY A 33 -4.669 -8.573 -5.414 1.00 0.00 O ATOM 0 H GLY A 33 -5.006 -10.495 -8.180 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.033 -9.793 -7.277 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.654 -10.557 -5.745 1.00 0.00 H new ATOM 458 N VAL A 34 -6.514 -7.588 -6.244 1.00 0.00 N ATOM 459 CA VAL A 34 -6.148 -6.256 -5.775 1.00 0.00 C ATOM 460 C VAL A 34 -5.915 -6.250 -4.267 1.00 0.00 C ATOM 461 O VAL A 34 -6.752 -6.720 -3.496 1.00 0.00 O ATOM 462 CB VAL A 34 -7.233 -5.218 -6.124 1.00 0.00 C ATOM 463 CG1 VAL A 34 -6.877 -3.845 -5.565 1.00 0.00 C ATOM 464 CG2 VAL A 34 -7.429 -5.151 -7.630 1.00 0.00 C ATOM 0 H VAL A 34 -7.401 -7.629 -6.746 1.00 0.00 H new ATOM 0 HA VAL A 34 -5.223 -5.984 -6.283 1.00 0.00 H new ATOM 0 HB VAL A 34 -8.170 -5.532 -5.663 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.659 -3.132 -5.826 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -6.788 -3.906 -4.480 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.929 -3.514 -5.989 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -8.198 -4.415 -7.864 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -6.492 -4.862 -8.106 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -7.738 -6.128 -8.001 1.00 0.00 H new ATOM 474 N TYR A 35 -4.773 -5.711 -3.855 1.00 0.00 N ATOM 475 CA TYR A 35 -4.430 -5.639 -2.440 1.00 0.00 C ATOM 476 C TYR A 35 -4.408 -7.030 -1.811 1.00 0.00 C ATOM 477 O TYR A 35 -4.638 -7.184 -0.612 1.00 0.00 O ATOM 478 CB TYR A 35 -5.425 -4.744 -1.703 1.00 0.00 C ATOM 479 CG TYR A 35 -5.711 -3.449 -2.426 1.00 0.00 C ATOM 480 CD1 TYR A 35 -4.691 -2.733 -3.039 1.00 0.00 C ATOM 481 CD2 TYR A 35 -7.002 -2.942 -2.492 1.00 0.00 C ATOM 482 CE1 TYR A 35 -4.950 -1.547 -3.699 1.00 0.00 C ATOM 483 CE2 TYR A 35 -7.269 -1.757 -3.150 1.00 0.00 C ATOM 484 CZ TYR A 35 -6.241 -1.063 -3.752 1.00 0.00 C ATOM 485 OH TYR A 35 -6.503 0.118 -4.407 1.00 0.00 O ATOM 0 H TYR A 35 -4.070 -5.318 -4.480 1.00 0.00 H new ATOM 0 HA TYR A 35 -3.432 -5.210 -2.353 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -6.359 -5.288 -1.563 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -5.035 -4.520 -0.710 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -3.679 -3.109 -2.999 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -7.810 -3.483 -2.022 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -4.146 -1.002 -4.171 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -8.279 -1.376 -3.193 1.00 0.00 H new ATOM 0 HH TYR A 35 -7.461 0.317 -4.352 1.00 0.00 H new ATOM 495 N CYS A 36 -4.132 -8.040 -2.633 1.00 0.00 N ATOM 496 CA CYS A 36 -4.082 -9.420 -2.163 1.00 0.00 C ATOM 497 C CYS A 36 -5.439 -9.866 -1.629 1.00 0.00 C ATOM 498 O CYS A 36 -5.929 -9.341 -0.630 1.00 0.00 O ATOM 499 CB CYS A 36 -3.013 -9.577 -1.080 1.00 0.00 C ATOM 500 SG CYS A 36 -1.455 -10.294 -1.688 1.00 0.00 S ATOM 0 H CYS A 36 -3.940 -7.927 -3.628 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.822 -10.054 -3.010 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -2.807 -8.601 -0.642 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -3.406 -10.208 -0.283 1.00 0.00 H new ATOM 505 N GLU A 37 -6.038 -10.840 -2.305 1.00 0.00 N ATOM 506 CA GLU A 37 -7.339 -11.362 -1.904 1.00 0.00 C ATOM 507 C GLU A 37 -7.634 -12.681 -2.612 1.00 0.00 C ATOM 508 O GLU A 37 -7.925 -13.691 -1.971 1.00 0.00 O ATOM 509 CB GLU A 37 -8.439 -10.342 -2.214 1.00 0.00 C ATOM 510 CG GLU A 37 -9.849 -10.887 -2.047 1.00 0.00 C ATOM 511 CD GLU A 37 -10.697 -10.042 -1.116 1.00 0.00 C ATOM 512 OE1 GLU A 37 -10.568 -8.800 -1.159 1.00 0.00 O ATOM 513 OE2 GLU A 37 -11.489 -10.622 -0.345 1.00 0.00 O ATOM 0 H GLU A 37 -5.643 -11.284 -3.134 1.00 0.00 H new ATOM 0 HA GLU A 37 -7.317 -11.544 -0.830 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -8.314 -9.478 -1.561 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -8.315 -9.989 -3.238 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -10.331 -10.940 -3.023 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -9.797 -11.905 -1.661 1.00 0.00 H new ATOM 520 N ILE A 38 -7.558 -12.662 -3.938 1.00 0.00 N ATOM 521 CA ILE A 38 -7.821 -13.853 -4.734 1.00 0.00 C ATOM 522 C ILE A 38 -6.546 -14.658 -4.963 1.00 0.00 C ATOM 523 O ILE A 38 -5.924 -15.137 -4.015 1.00 0.00 O ATOM 524 CB ILE A 38 -8.441 -13.487 -6.096 1.00 0.00 C ATOM 525 CG1 ILE A 38 -9.630 -12.545 -5.900 1.00 0.00 C ATOM 526 CG2 ILE A 38 -8.873 -14.745 -6.834 1.00 0.00 C ATOM 527 CD1 ILE A 38 -10.567 -12.979 -4.794 1.00 0.00 C ATOM 0 H ILE A 38 -7.316 -11.835 -4.483 1.00 0.00 H new ATOM 0 HA ILE A 38 -8.529 -14.461 -4.172 1.00 0.00 H new ATOM 0 HB ILE A 38 -7.689 -12.975 -6.697 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -9.258 -11.544 -5.679 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -10.189 -12.478 -6.834 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -9.309 -14.472 -7.795 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -8.007 -15.386 -6.998 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -9.613 -15.280 -6.239 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -11.387 -12.265 -4.711 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -10.967 -13.967 -5.023 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -10.023 -13.018 -3.850 1.00 0.00 H new