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= 0.177 K(o=0.18,f=-0.49) USER MOD Set 1.2: A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.337 X(o=-0.34,f=-0.016) 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 10:sc= 0.655 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : A 28 MET CE :methyl 177:sc= -1.29 (180deg=-1.42) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 98 N ASN A 8 -5.659 -0.333 5.308 1.00 0.00 N ATOM 99 CA ASN A 8 -4.910 -1.242 4.446 1.00 0.00 C ATOM 100 C ASN A 8 -5.820 -1.867 3.387 1.00 0.00 C ATOM 101 O ASN A 8 -6.782 -2.559 3.722 1.00 0.00 O ATOM 102 CB ASN A 8 -4.253 -2.342 5.280 1.00 0.00 C ATOM 103 CG ASN A 8 -3.467 -1.787 6.451 1.00 0.00 C ATOM 104 OD1 ASN A 8 -3.999 -1.622 7.549 1.00 0.00 O ATOM 105 ND2 ASN A 8 -2.191 -1.497 6.223 1.00 0.00 N ATOM 0 HA ASN A 8 -4.136 -0.665 3.939 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -5.021 -3.021 5.650 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -3.589 -2.928 4.645 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -1.611 -1.122 6.974 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -1.791 -1.650 5.297 1.00 0.00 H new ATOM 112 N PRO A 9 -5.532 -1.632 2.093 1.00 0.00 N ATOM 113 CA PRO A 9 -6.334 -2.182 0.998 1.00 0.00 C ATOM 114 C PRO A 9 -6.278 -3.705 0.950 1.00 0.00 C ATOM 115 O PRO A 9 -7.289 -4.366 0.709 1.00 0.00 O ATOM 116 CB PRO A 9 -5.693 -1.583 -0.261 1.00 0.00 C ATOM 117 CG PRO A 9 -4.311 -1.212 0.153 1.00 0.00 C ATOM 118 CD PRO A 9 -4.404 -0.822 1.598 1.00 0.00 C ATOM 0 HA PRO A 9 -7.390 -1.936 1.108 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.681 -2.303 -1.079 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -6.248 -0.713 -0.611 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.625 -2.048 0.018 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.931 -0.387 -0.450 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.482 -1.044 2.135 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.592 0.245 1.716 1.00 0.00 H new ATOM 126 N CYS A 10 -5.091 -4.256 1.180 1.00 0.00 N ATOM 127 CA CYS A 10 -4.903 -5.698 1.165 1.00 0.00 C ATOM 128 C CYS A 10 -5.640 -6.354 2.329 1.00 0.00 C ATOM 129 O CYS A 10 -5.606 -5.859 3.456 1.00 0.00 O ATOM 130 CB CYS A 10 -3.412 -6.032 1.227 1.00 0.00 C ATOM 131 SG CYS A 10 -2.488 -5.580 -0.279 1.00 0.00 S ATOM 0 H CYS A 10 -4.245 -3.723 1.379 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.317 -6.090 0.236 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.970 -5.518 2.080 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.297 -7.101 1.405 1.00 0.00 H new ATOM 136 N GLN A 11 -6.314 -7.467 2.048 1.00 0.00 N ATOM 137 CA GLN A 11 -7.066 -8.182 3.073 1.00 0.00 C ATOM 138 C GLN A 11 -6.443 -9.543 3.371 1.00 0.00 C ATOM 139 O GLN A 11 -7.115 -10.573 3.310 1.00 0.00 O ATOM 140 CB GLN A 11 -8.524 -8.358 2.640 1.00 0.00 C ATOM 141 CG GLN A 11 -9.103 -7.145 1.929 1.00 0.00 C ATOM 142 CD GLN A 11 -10.614 -7.077 2.028 1.00 0.00 C ATOM 143 OE1 GLN A 11 -11.325 -7.867 1.405 1.00 0.00 O ATOM 144 NE2 GLN A 11 -11.114 -6.130 2.814 1.00 0.00 N ATOM 0 H GLN A 11 -6.354 -7.891 1.121 1.00 0.00 H new ATOM 0 HA GLN A 11 -7.033 -7.586 3.985 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -8.596 -9.223 1.980 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -9.131 -8.576 3.519 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -8.674 -6.239 2.356 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -8.812 -7.171 0.879 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -10.488 -5.497 3.312 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -12.124 -6.036 2.920 1.00 0.00 H new ATOM 153 N ASN A 12 -5.157 -9.538 3.700 1.00 0.00 N ATOM 154 CA ASN A 12 -4.447 -10.770 4.015 1.00 0.00 C ATOM 155 C ASN A 12 -3.317 -10.507 5.013 1.00 0.00 C ATOM 156 O ASN A 12 -3.535 -10.523 6.225 1.00 0.00 O ATOM 157 CB ASN A 12 -3.902 -11.413 2.737 1.00 0.00 C ATOM 158 CG ASN A 12 -4.884 -12.383 2.113 1.00 0.00 C ATOM 159 OD1 ASN A 12 -5.063 -13.501 2.596 1.00 0.00 O ATOM 160 ND2 ASN A 12 -5.528 -11.960 1.032 1.00 0.00 N ATOM 0 H ASN A 12 -4.585 -8.695 3.755 1.00 0.00 H new ATOM 0 HA ASN A 12 -5.150 -11.463 4.477 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.659 -10.632 2.016 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.974 -11.937 2.965 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -6.202 -12.570 0.568 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -5.349 -11.025 0.665 1.00 0.00 H new ATOM 167 N ASP A 13 -2.113 -10.260 4.502 1.00 0.00 N ATOM 168 CA ASP A 13 -0.961 -9.991 5.353 1.00 0.00 C ATOM 169 C ASP A 13 0.032 -9.071 4.648 1.00 0.00 C ATOM 170 O ASP A 13 1.222 -9.072 4.960 1.00 0.00 O ATOM 171 CB ASP A 13 -0.272 -11.300 5.746 1.00 0.00 C ATOM 172 CG ASP A 13 0.318 -11.245 7.141 1.00 0.00 C ATOM 173 OD1 ASP A 13 -0.460 -11.305 8.118 1.00 0.00 O ATOM 174 OD2 ASP A 13 1.557 -11.146 7.259 1.00 0.00 O ATOM 0 H ASP A 13 -1.912 -10.241 3.502 1.00 0.00 H new ATOM 0 HA ASP A 13 -1.316 -9.492 6.255 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -0.991 -12.117 5.690 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.518 -11.521 5.029 1.00 0.00 H new ATOM 179 N ALA A 14 -0.465 -8.292 3.693 1.00 0.00 N ATOM 180 CA ALA A 14 0.373 -7.375 2.941 1.00 0.00 C ATOM 181 C ALA A 14 0.886 -6.243 3.824 1.00 0.00 C ATOM 182 O ALA A 14 0.555 -6.167 5.009 1.00 0.00 O ATOM 183 CB ALA A 14 -0.412 -6.823 1.765 1.00 0.00 C ATOM 0 H ALA A 14 -1.449 -8.280 3.423 1.00 0.00 H new ATOM 0 HA ALA A 14 1.242 -7.919 2.571 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.216 -6.134 1.200 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.724 -7.643 1.119 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.292 -6.294 2.131 1.00 0.00 H new ATOM 189 N THR A 15 1.692 -5.365 3.239 1.00 0.00 N ATOM 190 CA THR A 15 2.252 -4.233 3.968 1.00 0.00 C ATOM 191 C THR A 15 1.684 -2.919 3.439 1.00 0.00 C ATOM 192 O THR A 15 1.183 -2.856 2.315 1.00 0.00 O ATOM 193 CB THR A 15 3.781 -4.242 3.857 1.00 0.00 C ATOM 194 OG1 THR A 15 4.324 -5.346 4.560 1.00 0.00 O ATOM 195 CG2 THR A 15 4.441 -2.992 4.402 1.00 0.00 C ATOM 0 H THR A 15 1.973 -5.415 2.260 1.00 0.00 H new ATOM 0 HA THR A 15 1.976 -4.323 5.019 1.00 0.00 H new ATOM 0 HB THR A 15 3.987 -4.302 2.788 1.00 0.00 H new ATOM 0 HG1 THR A 15 5.301 -5.338 4.478 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.522 -3.072 4.289 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.082 -2.122 3.852 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.194 -2.881 5.458 1.00 0.00 H new ATOM 202 N CYS A 16 1.757 -1.875 4.258 1.00 0.00 N ATOM 203 CA CYS A 16 1.244 -0.566 3.876 1.00 0.00 C ATOM 204 C CYS A 16 2.319 0.263 3.181 1.00 0.00 C ATOM 205 O CYS A 16 3.406 0.470 3.720 1.00 0.00 O ATOM 206 CB CYS A 16 0.727 0.180 5.108 1.00 0.00 C ATOM 207 SG CYS A 16 -0.146 1.734 4.726 1.00 0.00 S ATOM 0 H CYS A 16 2.167 -1.911 5.191 1.00 0.00 H new ATOM 0 HA CYS A 16 0.422 -0.718 3.177 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.054 -0.476 5.661 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.568 0.401 5.765 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.350 1.813 3.445 1.00 0.00 H new ATOM 212 N LEU A 17 2.005 0.736 1.980 1.00 0.00 N ATOM 213 CA LEU A 17 2.937 1.547 1.205 1.00 0.00 C ATOM 214 C LEU A 17 2.199 2.662 0.470 1.00 0.00 C ATOM 215 O LEU A 17 2.335 2.823 -0.743 1.00 0.00 O ATOM 216 CB LEU A 17 3.704 0.667 0.213 1.00 0.00 C ATOM 217 CG LEU A 17 5.227 0.790 0.279 1.00 0.00 C ATOM 218 CD1 LEU A 17 5.651 2.245 0.144 1.00 0.00 C ATOM 219 CD2 LEU A 17 5.753 0.199 1.579 1.00 0.00 C ATOM 0 H LEU A 17 1.109 0.571 1.521 1.00 0.00 H new ATOM 0 HA LEU A 17 3.650 2.005 1.890 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.431 -0.374 0.388 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.378 0.916 -0.797 1.00 0.00 H new ATOM 0 HG LEU A 17 5.654 0.229 -0.552 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.738 2.313 0.193 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.306 2.637 -0.813 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.214 2.828 0.954 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.838 0.295 1.609 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.318 0.733 2.424 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.480 -0.855 1.636 1.00 0.00 H new ATOM 231 N ASP A 18 1.412 3.430 1.217 1.00 0.00 N ATOM 232 CA ASP A 18 0.647 4.531 0.642 1.00 0.00 C ATOM 233 C ASP A 18 0.428 5.637 1.671 1.00 0.00 C ATOM 234 O ASP A 18 -0.566 5.635 2.396 1.00 0.00 O ATOM 235 CB ASP A 18 -0.700 4.024 0.122 1.00 0.00 C ATOM 236 CG ASP A 18 -1.534 3.374 1.208 1.00 0.00 C ATOM 237 OD1 ASP A 18 -0.991 3.121 2.304 1.00 0.00 O ATOM 238 OD2 ASP A 18 -2.732 3.117 0.963 1.00 0.00 O ATOM 0 H ASP A 18 1.287 3.310 2.222 1.00 0.00 H new ATOM 0 HA ASP A 18 1.217 4.944 -0.190 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -1.256 4.856 -0.309 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -0.529 3.305 -0.680 1.00 0.00 H new ATOM 243 N GLN A 19 1.364 6.579 1.728 1.00 0.00 N ATOM 244 CA GLN A 19 1.272 7.689 2.669 1.00 0.00 C ATOM 245 C GLN A 19 1.935 8.942 2.100 1.00 0.00 C ATOM 246 O GLN A 19 2.640 9.660 2.809 1.00 0.00 O ATOM 247 CB GLN A 19 1.926 7.311 4.001 1.00 0.00 C ATOM 248 CG GLN A 19 3.342 6.780 3.853 1.00 0.00 C ATOM 249 CD GLN A 19 4.114 6.814 5.158 1.00 0.00 C ATOM 250 OE1 GLN A 19 5.164 7.451 5.256 1.00 0.00 O ATOM 251 NE2 GLN A 19 3.599 6.124 6.169 1.00 0.00 N ATOM 0 H GLN A 19 2.193 6.596 1.135 1.00 0.00 H new ATOM 0 HA GLN A 19 0.217 7.903 2.838 1.00 0.00 H new ATOM 0 HB2 GLN A 19 1.941 8.186 4.650 1.00 0.00 H new ATOM 0 HB3 GLN A 19 1.314 6.557 4.496 1.00 0.00 H new ATOM 0 HG2 GLN A 19 3.306 5.755 3.483 1.00 0.00 H new ATOM 0 HG3 GLN A 19 3.872 7.371 3.106 1.00 0.00 H new ATOM 0 HE21 GLN A 19 2.727 5.610 6.044 1.00 0.00 H new ATOM 0 HE22 GLN A 19 4.076 6.108 7.071 1.00 0.00 H new ATOM 260 N ILE A 20 1.700 9.196 0.818 1.00 0.00 N ATOM 261 CA ILE A 20 2.273 10.361 0.154 1.00 0.00 C ATOM 262 C ILE A 20 1.651 10.567 -1.225 1.00 0.00 C ATOM 263 O ILE A 20 2.346 10.549 -2.243 1.00 0.00 O ATOM 264 CB ILE A 20 3.804 10.229 0.010 1.00 0.00 C ATOM 265 CG1 ILE A 20 4.397 11.505 -0.589 1.00 0.00 C ATOM 266 CG2 ILE A 20 4.157 9.021 -0.843 1.00 0.00 C ATOM 267 CD1 ILE A 20 5.808 11.793 -0.123 1.00 0.00 C ATOM 0 H ILE A 20 1.117 8.612 0.218 1.00 0.00 H new ATOM 0 HA ILE A 20 2.052 11.226 0.779 1.00 0.00 H new ATOM 0 HB ILE A 20 4.233 10.084 1.001 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.392 11.423 -1.676 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.758 12.349 -0.330 1.00 0.00 H new ATOM 0 HG21 ILE A 20 5.240 8.944 -0.934 1.00 0.00 H new ATOM 0 HG22 ILE A 20 3.767 8.118 -0.374 1.00 0.00 H new ATOM 0 HG23 ILE A 20 3.717 9.134 -1.834 1.00 0.00 H new ATOM 0 HD11 ILE A 20 6.164 12.712 -0.588 1.00 0.00 H new ATOM 0 HD12 ILE A 20 5.817 11.908 0.961 1.00 0.00 H new ATOM 0 HD13 ILE A 20 6.460 10.967 -0.406 1.00 0.00 H new ATOM 279 N GLY A 21 0.336 10.763 -1.251 1.00 0.00 N ATOM 280 CA GLY A 21 -0.359 10.970 -2.508 1.00 0.00 C ATOM 281 C GLY A 21 -0.175 9.813 -3.471 1.00 0.00 C ATOM 282 O GLY A 21 -0.253 9.991 -4.686 1.00 0.00 O ATOM 0 H GLY A 21 -0.260 10.782 -0.424 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -1.422 11.110 -2.313 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.003 11.887 -2.973 1.00 0.00 H new ATOM 286 N GLU A 22 0.070 8.624 -2.926 1.00 0.00 N ATOM 287 CA GLU A 22 0.266 7.434 -3.745 1.00 0.00 C ATOM 288 C GLU A 22 -0.561 6.268 -3.214 1.00 0.00 C ATOM 289 O GLU A 22 -1.285 6.405 -2.228 1.00 0.00 O ATOM 290 CB GLU A 22 1.748 7.053 -3.780 1.00 0.00 C ATOM 291 CG GLU A 22 2.259 6.730 -5.175 1.00 0.00 C ATOM 292 CD GLU A 22 3.757 6.505 -5.210 1.00 0.00 C ATOM 293 OE1 GLU A 22 4.289 5.902 -4.254 1.00 0.00 O ATOM 294 OE2 GLU A 22 4.400 6.933 -6.192 1.00 0.00 O ATOM 0 H GLU A 22 0.137 8.460 -1.921 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.067 7.659 -4.758 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.336 7.873 -3.367 1.00 0.00 H new ATOM 0 HB3 GLU A 22 1.908 6.190 -3.134 1.00 0.00 H new ATOM 0 HG2 GLU A 22 1.753 5.839 -5.546 1.00 0.00 H new ATOM 0 HG3 GLU A 22 2.002 7.546 -5.850 1.00 0.00 H new ATOM 301 N PHE A 23 -0.449 5.121 -3.875 1.00 0.00 N ATOM 302 CA PHE A 23 -1.186 3.931 -3.471 1.00 0.00 C ATOM 303 C PHE A 23 -0.502 2.665 -3.980 1.00 0.00 C ATOM 304 O PHE A 23 -0.567 2.348 -5.167 1.00 0.00 O ATOM 305 CB PHE A 23 -2.623 3.993 -3.995 1.00 0.00 C ATOM 306 CG PHE A 23 -3.475 2.842 -3.544 1.00 0.00 C ATOM 307 CD1 PHE A 23 -4.103 2.868 -2.309 1.00 0.00 C ATOM 308 CD2 PHE A 23 -3.650 1.734 -4.358 1.00 0.00 C ATOM 309 CE1 PHE A 23 -4.890 1.810 -1.893 1.00 0.00 C ATOM 310 CE2 PHE A 23 -4.435 0.672 -3.947 1.00 0.00 C ATOM 311 CZ PHE A 23 -5.055 0.711 -2.713 1.00 0.00 C ATOM 0 H PHE A 23 0.146 4.991 -4.693 1.00 0.00 H new ATOM 0 HA PHE A 23 -1.203 3.899 -2.382 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.082 4.925 -3.665 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.603 4.015 -5.085 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -3.976 3.725 -1.664 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -3.168 1.699 -5.324 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -5.375 1.843 -0.929 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -4.563 -0.186 -4.590 1.00 0.00 H new ATOM 0 HZ PHE A 23 -5.668 -0.117 -2.390 1.00 0.00 H new ATOM 321 N GLN A 24 0.152 1.946 -3.073 1.00 0.00 N ATOM 322 CA GLN A 24 0.846 0.714 -3.432 1.00 0.00 C ATOM 323 C GLN A 24 0.865 -0.262 -2.260 1.00 0.00 C ATOM 324 O GLN A 24 1.372 0.052 -1.184 1.00 0.00 O ATOM 325 CB GLN A 24 2.277 1.022 -3.876 1.00 0.00 C ATOM 326 CG GLN A 24 2.358 1.720 -5.224 1.00 0.00 C ATOM 327 CD GLN A 24 3.750 2.240 -5.528 1.00 0.00 C ATOM 328 OE1 GLN A 24 4.747 1.695 -5.056 1.00 0.00 O ATOM 329 NE2 GLN A 24 3.822 3.304 -6.320 1.00 0.00 N ATOM 0 H GLN A 24 0.216 2.195 -2.086 1.00 0.00 H new ATOM 0 HA GLN A 24 0.307 0.251 -4.258 1.00 0.00 H new ATOM 0 HB2 GLN A 24 2.756 1.648 -3.123 1.00 0.00 H new ATOM 0 HB3 GLN A 24 2.842 0.091 -3.923 1.00 0.00 H new ATOM 0 HG2 GLN A 24 2.054 1.026 -6.007 1.00 0.00 H new ATOM 0 HG3 GLN A 24 1.652 2.550 -5.242 1.00 0.00 H new ATOM 0 HE21 GLN A 24 2.969 3.724 -6.689 1.00 0.00 H new ATOM 0 HE22 GLN A 24 4.731 3.701 -6.559 1.00 0.00 H new ATOM 338 N CYS A 25 0.312 -1.451 -2.478 1.00 0.00 N ATOM 339 CA CYS A 25 0.269 -2.477 -1.442 1.00 0.00 C ATOM 340 C CYS A 25 1.293 -3.570 -1.725 1.00 0.00 C ATOM 341 O CYS A 25 1.450 -4.005 -2.866 1.00 0.00 O ATOM 342 CB CYS A 25 -1.133 -3.082 -1.351 1.00 0.00 C ATOM 343 SG CYS A 25 -1.497 -3.886 0.245 1.00 0.00 S ATOM 0 H CYS A 25 -0.113 -1.728 -3.363 1.00 0.00 H new ATOM 0 HA CYS A 25 0.514 -2.010 -0.488 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.868 -2.296 -1.525 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.253 -3.814 -2.150 1.00 0.00 H new ATOM 348 N ILE A 26 1.987 -4.012 -0.682 1.00 0.00 N ATOM 349 CA ILE A 26 2.994 -5.057 -0.827 1.00 0.00 C ATOM 350 C ILE A 26 2.374 -6.436 -0.643 1.00 0.00 C ATOM 351 O ILE A 26 2.348 -6.974 0.464 1.00 0.00 O ATOM 352 CB ILE A 26 4.144 -4.888 0.188 1.00 0.00 C ATOM 353 CG1 ILE A 26 4.521 -3.411 0.333 1.00 0.00 C ATOM 354 CG2 ILE A 26 5.351 -5.708 -0.239 1.00 0.00 C ATOM 355 CD1 ILE A 26 5.062 -2.796 -0.939 1.00 0.00 C ATOM 0 H ILE A 26 1.872 -3.664 0.270 1.00 0.00 H new ATOM 0 HA ILE A 26 3.398 -4.966 -1.835 1.00 0.00 H new ATOM 0 HB ILE A 26 3.805 -5.251 1.158 1.00 0.00 H new ATOM 0 HG12 ILE A 26 3.643 -2.850 0.653 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.267 -3.311 1.121 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.154 -5.579 0.487 1.00 0.00 H new ATOM 0 HG22 ILE A 26 5.075 -6.761 -0.291 1.00 0.00 H new ATOM 0 HG23 ILE A 26 5.690 -5.373 -1.219 1.00 0.00 H new ATOM 0 HD11 ILE A 26 5.308 -1.749 -0.761 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.959 -3.332 -1.249 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.309 -2.864 -1.725 1.00 0.00 H new ATOM 367 N CYS A 27 1.871 -7.001 -1.734 1.00 0.00 N ATOM 368 CA CYS A 27 1.243 -8.316 -1.694 1.00 0.00 C ATOM 369 C CYS A 27 2.271 -9.409 -1.425 1.00 0.00 C ATOM 370 O CYS A 27 3.461 -9.136 -1.266 1.00 0.00 O ATOM 371 CB CYS A 27 0.513 -8.594 -3.011 1.00 0.00 C ATOM 372 SG CYS A 27 -1.302 -8.646 -2.856 1.00 0.00 S ATOM 0 H CYS A 27 1.886 -6.569 -2.658 1.00 0.00 H new ATOM 0 HA CYS A 27 0.521 -8.320 -0.877 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.784 -7.824 -3.734 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.860 -9.546 -3.413 1.00 0.00 H new ATOM 377 N MET A 28 1.799 -10.650 -1.373 1.00 0.00 N ATOM 378 CA MET A 28 2.667 -11.793 -1.121 1.00 0.00 C ATOM 379 C MET A 28 3.358 -12.245 -2.406 1.00 0.00 C ATOM 380 O MET A 28 2.922 -11.906 -3.506 1.00 0.00 O ATOM 381 CB MET A 28 1.856 -12.947 -0.530 1.00 0.00 C ATOM 382 CG MET A 28 1.166 -12.593 0.779 1.00 0.00 C ATOM 383 SD MET A 28 -0.292 -13.609 1.091 1.00 0.00 S ATOM 384 CE MET A 28 -0.722 -13.082 2.748 1.00 0.00 C ATOM 0 H MET A 28 0.816 -10.890 -1.503 1.00 0.00 H new ATOM 0 HA MET A 28 3.433 -11.490 -0.407 1.00 0.00 H new ATOM 0 HB2 MET A 28 1.105 -13.262 -1.254 1.00 0.00 H new ATOM 0 HB3 MET A 28 2.516 -13.798 -0.365 1.00 0.00 H new ATOM 0 HG2 MET A 28 1.871 -12.714 1.601 1.00 0.00 H new ATOM 0 HG3 MET A 28 0.875 -11.543 0.760 1.00 0.00 H new ATOM 0 HE1 MET A 28 -1.638 -13.582 3.063 1.00 0.00 H new ATOM 0 HE2 MET A 28 0.086 -13.339 3.433 1.00 0.00 H new ATOM 0 HE3 MET A 28 -0.876 -12.003 2.758 1.00 0.00 H new ATOM 394 N PRO A 29 4.451 -13.019 -2.282 1.00 0.00 N ATOM 395 CA PRO A 29 5.200 -13.514 -3.441 1.00 0.00 C ATOM 396 C PRO A 29 4.304 -14.219 -4.454 1.00 0.00 C ATOM 397 O PRO A 29 4.104 -15.431 -4.384 1.00 0.00 O ATOM 398 CB PRO A 29 6.193 -14.503 -2.826 1.00 0.00 C ATOM 399 CG PRO A 29 6.367 -14.040 -1.421 1.00 0.00 C ATOM 400 CD PRO A 29 5.039 -13.470 -1.008 1.00 0.00 C ATOM 0 HA PRO A 29 5.673 -12.704 -3.996 1.00 0.00 H new ATOM 0 HB2 PRO A 29 5.810 -15.523 -2.862 1.00 0.00 H new ATOM 0 HB3 PRO A 29 7.141 -14.499 -3.364 1.00 0.00 H new ATOM 0 HG2 PRO A 29 6.657 -14.865 -0.771 1.00 0.00 H new ATOM 0 HG3 PRO A 29 7.153 -13.288 -1.352 1.00 0.00 H new ATOM 0 HD2 PRO A 29 4.415 -14.218 -0.520 1.00 0.00 H new ATOM 0 HD3 PRO A 29 5.157 -12.645 -0.305 1.00 0.00 H new ATOM 408 N GLY A 30 3.770 -13.450 -5.398 1.00 0.00 N ATOM 409 CA GLY A 30 2.902 -14.017 -6.413 1.00 0.00 C ATOM 410 C GLY A 30 1.503 -14.293 -5.897 1.00 0.00 C ATOM 411 O GLY A 30 1.097 -15.448 -5.776 1.00 0.00 O ATOM 0 H GLY A 30 3.923 -12.445 -5.478 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.844 -13.333 -7.260 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.339 -14.945 -6.782 1.00 0.00 H new ATOM 415 N TYR A 31 0.764 -13.229 -5.594 1.00 0.00 N ATOM 416 CA TYR A 31 -0.599 -13.365 -5.090 1.00 0.00 C ATOM 417 C TYR A 31 -1.599 -12.818 -6.106 1.00 0.00 C ATOM 418 O TYR A 31 -1.434 -11.710 -6.616 1.00 0.00 O ATOM 419 CB TYR A 31 -0.747 -12.629 -3.755 1.00 0.00 C ATOM 420 CG TYR A 31 -1.765 -13.253 -2.826 1.00 0.00 C ATOM 421 CD1 TYR A 31 -3.102 -12.879 -2.870 1.00 0.00 C ATOM 422 CD2 TYR A 31 -1.385 -14.220 -1.903 1.00 0.00 C ATOM 423 CE1 TYR A 31 -4.031 -13.450 -2.022 1.00 0.00 C ATOM 424 CE2 TYR A 31 -2.308 -14.796 -1.051 1.00 0.00 C ATOM 425 CZ TYR A 31 -3.629 -14.408 -1.115 1.00 0.00 C ATOM 426 OH TYR A 31 -4.552 -14.979 -0.267 1.00 0.00 O ATOM 0 H TYR A 31 1.085 -12.266 -5.688 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.806 -14.423 -4.932 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.221 -12.604 -3.255 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -1.032 -11.595 -3.950 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -3.421 -12.129 -3.579 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.351 -14.527 -1.851 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -5.067 -13.148 -2.069 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -1.996 -15.546 -0.339 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.106 -15.635 0.308 1.00 0.00 H new ATOM 436 N GLU A 32 -2.629 -13.604 -6.401 1.00 0.00 N ATOM 437 CA GLU A 32 -3.646 -13.199 -7.367 1.00 0.00 C ATOM 438 C GLU A 32 -4.787 -12.447 -6.686 1.00 0.00 C ATOM 439 O GLU A 32 -5.052 -12.638 -5.499 1.00 0.00 O ATOM 440 CB GLU A 32 -4.196 -14.422 -8.101 1.00 0.00 C ATOM 441 CG GLU A 32 -5.012 -14.076 -9.335 1.00 0.00 C ATOM 442 CD GLU A 32 -5.801 -15.258 -9.863 1.00 0.00 C ATOM 443 OE1 GLU A 32 -5.257 -16.382 -9.867 1.00 0.00 O ATOM 444 OE2 GLU A 32 -6.966 -15.059 -10.272 1.00 0.00 O ATOM 0 H GLU A 32 -2.782 -14.523 -5.987 1.00 0.00 H new ATOM 0 HA GLU A 32 -3.176 -12.529 -8.086 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -3.365 -15.064 -8.394 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.817 -14.998 -7.415 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -5.698 -13.263 -9.096 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -4.345 -13.711 -10.116 1.00 0.00 H new ATOM 451 N GLY A 33 -5.462 -11.594 -7.452 1.00 0.00 N ATOM 452 CA GLY A 33 -6.570 -10.825 -6.916 1.00 0.00 C ATOM 453 C GLY A 33 -6.154 -9.442 -6.455 1.00 0.00 C ATOM 454 O GLY A 33 -5.060 -9.261 -5.921 1.00 0.00 O ATOM 0 H GLY A 33 -5.260 -11.422 -8.437 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.344 -10.732 -7.678 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -7.010 -11.366 -6.078 1.00 0.00 H new ATOM 458 N VAL A 34 -7.029 -8.463 -6.663 1.00 0.00 N ATOM 459 CA VAL A 34 -6.748 -7.089 -6.267 1.00 0.00 C ATOM 460 C VAL A 34 -6.665 -6.961 -4.750 1.00 0.00 C ATOM 461 O VAL A 34 -7.544 -7.430 -4.026 1.00 0.00 O ATOM 462 CB VAL A 34 -7.822 -6.121 -6.799 1.00 0.00 C ATOM 463 CG1 VAL A 34 -7.531 -4.692 -6.358 1.00 0.00 C ATOM 464 CG2 VAL A 34 -7.900 -6.210 -8.313 1.00 0.00 C ATOM 0 H VAL A 34 -7.939 -8.597 -7.104 1.00 0.00 H new ATOM 0 HA VAL A 34 -5.785 -6.823 -6.703 1.00 0.00 H new ATOM 0 HB VAL A 34 -8.786 -6.410 -6.382 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -8.303 -4.027 -6.746 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -7.522 -4.642 -5.269 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -6.559 -4.383 -6.743 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -8.662 -5.522 -8.679 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -6.934 -5.944 -8.743 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -8.160 -7.228 -8.605 1.00 0.00 H new ATOM 474 N TYR A 35 -5.603 -6.321 -4.275 1.00 0.00 N ATOM 475 CA TYR A 35 -5.402 -6.125 -2.846 1.00 0.00 C ATOM 476 C TYR A 35 -5.293 -7.460 -2.117 1.00 0.00 C ATOM 477 O TYR A 35 -5.913 -7.663 -1.072 1.00 0.00 O ATOM 478 CB TYR A 35 -6.547 -5.299 -2.259 1.00 0.00 C ATOM 479 CG TYR A 35 -6.903 -4.088 -3.092 1.00 0.00 C ATOM 480 CD1 TYR A 35 -5.940 -3.429 -3.848 1.00 0.00 C ATOM 481 CD2 TYR A 35 -8.203 -3.605 -3.121 1.00 0.00 C ATOM 482 CE1 TYR A 35 -6.266 -2.321 -4.607 1.00 0.00 C ATOM 483 CE2 TYR A 35 -8.537 -2.500 -3.879 1.00 0.00 C ATOM 484 CZ TYR A 35 -7.566 -1.861 -4.621 1.00 0.00 C ATOM 485 OH TYR A 35 -7.895 -0.760 -5.377 1.00 0.00 O ATOM 0 H TYR A 35 -4.866 -5.928 -4.861 1.00 0.00 H new ATOM 0 HA TYR A 35 -4.465 -5.585 -2.709 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -7.428 -5.933 -2.158 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -6.273 -4.973 -1.256 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -4.922 -3.788 -3.842 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -8.967 -4.101 -2.541 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -5.506 -1.818 -5.186 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -9.554 -2.138 -3.891 1.00 0.00 H new ATOM 0 HH TYR A 35 -8.851 -0.568 -5.277 1.00 0.00 H new ATOM 495 N CYS A 36 -4.497 -8.370 -2.671 1.00 0.00 N ATOM 496 CA CYS A 36 -4.297 -9.688 -2.074 1.00 0.00 C ATOM 497 C CYS A 36 -5.626 -10.324 -1.668 1.00 0.00 C ATOM 498 O CYS A 36 -6.151 -10.053 -0.589 1.00 0.00 O ATOM 499 CB CYS A 36 -3.380 -9.578 -0.855 1.00 0.00 C ATOM 500 SG CYS A 36 -1.617 -9.827 -1.234 1.00 0.00 S ATOM 0 H CYS A 36 -3.978 -8.218 -3.536 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.831 -10.328 -2.823 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.509 -8.595 -0.403 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -3.689 -10.313 -0.112 1.00 0.00 H new ATOM 505 N GLU A 37 -6.161 -11.176 -2.538 1.00 0.00 N ATOM 506 CA GLU A 37 -7.423 -11.850 -2.260 1.00 0.00 C ATOM 507 C GLU A 37 -7.413 -13.276 -2.802 1.00 0.00 C ATOM 508 O GLU A 37 -7.465 -14.240 -2.038 1.00 0.00 O ATOM 509 CB GLU A 37 -8.588 -11.065 -2.870 1.00 0.00 C ATOM 510 CG GLU A 37 -9.943 -11.731 -2.676 1.00 0.00 C ATOM 511 CD GLU A 37 -10.831 -10.976 -1.706 1.00 0.00 C ATOM 512 OE1 GLU A 37 -11.329 -9.892 -2.079 1.00 0.00 O ATOM 513 OE2 GLU A 37 -11.029 -11.468 -0.575 1.00 0.00 O ATOM 0 H GLU A 37 -5.742 -11.414 -3.437 1.00 0.00 H new ATOM 0 HA GLU A 37 -7.551 -11.896 -1.179 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -8.616 -10.070 -2.427 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -8.407 -10.934 -3.937 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -10.447 -11.808 -3.639 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -9.795 -12.748 -2.311 1.00 0.00 H new ATOM 520 N ILE A 38 -7.351 -13.403 -4.121 1.00 0.00 N ATOM 521 CA ILE A 38 -7.339 -14.710 -4.763 1.00 0.00 C ATOM 522 C ILE A 38 -5.914 -15.227 -4.938 1.00 0.00 C ATOM 523 O ILE A 38 -5.087 -15.112 -4.033 1.00 0.00 O ATOM 524 CB ILE A 38 -8.030 -14.663 -6.139 1.00 0.00 C ATOM 525 CG1 ILE A 38 -9.415 -14.024 -6.014 1.00 0.00 C ATOM 526 CG2 ILE A 38 -8.139 -16.061 -6.728 1.00 0.00 C ATOM 527 CD1 ILE A 38 -10.225 -14.563 -4.853 1.00 0.00 C ATOM 0 H ILE A 38 -7.308 -12.615 -4.768 1.00 0.00 H new ATOM 0 HA ILE A 38 -7.888 -15.388 -4.110 1.00 0.00 H new ATOM 0 HB ILE A 38 -7.426 -14.054 -6.811 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -9.300 -12.946 -5.898 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -9.967 -14.188 -6.939 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -8.630 -16.009 -7.700 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -7.142 -16.484 -6.847 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -8.724 -16.693 -6.060 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -11.195 -14.066 -4.824 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -10.370 -15.636 -4.978 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -9.693 -14.375 -3.920 1.00 0.00 H new