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= 0.305 K(o=-1.7,f=-3.4) USER MOD Set 1.2: A 28 MET CE :methyl 176:sc= -2.02! (180deg=-2.06!) USER MOD Set 1.3: A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.0663 K(o=-0.066,f=-2.6!) USER MOD Single : A 11 GLN : amide:sc= -0.0312 X(o=-0.031,f=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 180:sc=-0.00985 USER MOD Single : A 19 GLN : amide:sc= -0.274 X(o=-0.27,f=-0.018) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.027) USER MOD Single : A 35 TYR OH : rot -43:sc= 0.013 USER MOD ----------------------------------------------------------------- ATOM 98 N ASN A 8 -6.783 -0.284 5.829 1.00 0.00 N ATOM 99 CA ASN A 8 -6.031 -1.354 5.181 1.00 0.00 C ATOM 100 C ASN A 8 -6.853 -2.011 4.070 1.00 0.00 C ATOM 101 O ASN A 8 -7.809 -2.736 4.343 1.00 0.00 O ATOM 102 CB ASN A 8 -5.621 -2.408 6.211 1.00 0.00 C ATOM 103 CG ASN A 8 -4.489 -3.288 5.718 1.00 0.00 C ATOM 104 OD1 ASN A 8 -3.742 -2.910 4.815 1.00 0.00 O ATOM 105 ND2 ASN A 8 -4.357 -4.469 6.311 1.00 0.00 N ATOM 0 HA ASN A 8 -5.138 -0.915 4.736 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -5.317 -1.912 7.133 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -6.483 -3.030 6.453 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -3.613 -5.104 6.022 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -4.999 -4.741 7.055 1.00 0.00 H new ATOM 112 N PRO A 9 -6.492 -1.766 2.796 1.00 0.00 N ATOM 113 CA PRO A 9 -7.203 -2.342 1.653 1.00 0.00 C ATOM 114 C PRO A 9 -6.862 -3.814 1.444 1.00 0.00 C ATOM 115 O PRO A 9 -7.694 -4.595 0.983 1.00 0.00 O ATOM 116 CB PRO A 9 -6.702 -1.507 0.476 1.00 0.00 C ATOM 117 CG PRO A 9 -5.330 -1.087 0.875 1.00 0.00 C ATOM 118 CD PRO A 9 -5.363 -0.914 2.370 1.00 0.00 C ATOM 0 HA PRO A 9 -8.285 -2.316 1.785 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.687 -2.089 -0.446 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.345 -0.645 0.298 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.594 -1.837 0.586 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.048 -0.157 0.381 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.427 -1.230 2.830 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.520 0.128 2.649 1.00 0.00 H new ATOM 126 N CYS A 10 -5.635 -4.184 1.791 1.00 0.00 N ATOM 127 CA CYS A 10 -5.179 -5.559 1.646 1.00 0.00 C ATOM 128 C CYS A 10 -5.841 -6.457 2.685 1.00 0.00 C ATOM 129 O CYS A 10 -5.765 -6.193 3.885 1.00 0.00 O ATOM 130 CB CYS A 10 -3.651 -5.644 1.784 1.00 0.00 C ATOM 131 SG CYS A 10 -2.746 -4.180 1.173 1.00 0.00 S ATOM 0 H CYS A 10 -4.937 -3.548 2.176 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.461 -5.902 0.651 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.403 -5.795 2.835 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.299 -6.523 1.244 1.00 0.00 H new ATOM 136 N GLN A 11 -6.487 -7.522 2.220 1.00 0.00 N ATOM 137 CA GLN A 11 -7.154 -8.458 3.116 1.00 0.00 C ATOM 138 C GLN A 11 -6.258 -9.651 3.402 1.00 0.00 C ATOM 139 O GLN A 11 -6.700 -10.799 3.406 1.00 0.00 O ATOM 140 CB GLN A 11 -8.484 -8.924 2.519 1.00 0.00 C ATOM 141 CG GLN A 11 -9.423 -7.784 2.159 1.00 0.00 C ATOM 142 CD GLN A 11 -10.538 -7.606 3.169 1.00 0.00 C ATOM 143 OE1 GLN A 11 -11.712 -7.810 2.859 1.00 0.00 O ATOM 144 NE2 GLN A 11 -10.177 -7.223 4.388 1.00 0.00 N ATOM 0 H GLN A 11 -6.562 -7.757 1.230 1.00 0.00 H new ATOM 0 HA GLN A 11 -7.359 -7.944 4.055 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -8.284 -9.515 1.625 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -8.982 -9.582 3.231 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -8.853 -6.858 2.086 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -9.855 -7.971 1.176 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -9.192 -7.065 4.602 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -10.884 -7.087 5.110 1.00 0.00 H new ATOM 153 N ASN A 12 -4.994 -9.353 3.640 1.00 0.00 N ATOM 154 CA ASN A 12 -3.999 -10.371 3.932 1.00 0.00 C ATOM 155 C ASN A 12 -2.908 -9.795 4.831 1.00 0.00 C ATOM 156 O ASN A 12 -3.080 -8.729 5.419 1.00 0.00 O ATOM 157 CB ASN A 12 -3.401 -10.897 2.626 1.00 0.00 C ATOM 158 CG ASN A 12 -4.167 -12.084 2.076 1.00 0.00 C ATOM 159 OD1 ASN A 12 -3.950 -13.223 2.489 1.00 0.00 O ATOM 160 ND2 ASN A 12 -5.068 -11.823 1.135 1.00 0.00 N ATOM 0 H ASN A 12 -4.628 -8.401 3.637 1.00 0.00 H new ATOM 0 HA ASN A 12 -4.474 -11.199 4.458 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.394 -10.098 1.885 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.363 -11.184 2.795 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -5.612 -12.582 0.725 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -5.215 -10.863 0.822 1.00 0.00 H new ATOM 167 N ASP A 13 -1.782 -10.494 4.925 1.00 0.00 N ATOM 168 CA ASP A 13 -0.668 -10.031 5.745 1.00 0.00 C ATOM 169 C ASP A 13 0.287 -9.174 4.915 1.00 0.00 C ATOM 170 O ASP A 13 1.505 -9.252 5.075 1.00 0.00 O ATOM 171 CB ASP A 13 0.082 -11.223 6.344 1.00 0.00 C ATOM 172 CG ASP A 13 0.514 -10.973 7.776 1.00 0.00 C ATOM 173 OD1 ASP A 13 1.318 -10.044 8.000 1.00 0.00 O ATOM 174 OD2 ASP A 13 0.045 -11.706 8.673 1.00 0.00 O ATOM 0 H ASP A 13 -1.617 -11.379 4.446 1.00 0.00 H new ATOM 0 HA ASP A 13 -1.067 -9.422 6.556 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -0.557 -12.106 6.309 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.960 -11.440 5.735 1.00 0.00 H new ATOM 179 N ALA A 14 -0.277 -8.361 4.024 1.00 0.00 N ATOM 180 CA ALA A 14 0.512 -7.495 3.166 1.00 0.00 C ATOM 181 C ALA A 14 1.098 -6.324 3.946 1.00 0.00 C ATOM 182 O ALA A 14 0.910 -6.213 5.157 1.00 0.00 O ATOM 183 CB ALA A 14 -0.355 -6.994 2.024 1.00 0.00 C ATOM 0 H ALA A 14 -1.284 -8.288 3.881 1.00 0.00 H new ATOM 0 HA ALA A 14 1.347 -8.069 2.765 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.234 -6.343 1.378 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.722 -7.842 1.447 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.200 -6.436 2.427 1.00 0.00 H new ATOM 189 N THR A 15 1.808 -5.450 3.241 1.00 0.00 N ATOM 190 CA THR A 15 2.422 -4.282 3.860 1.00 0.00 C ATOM 191 C THR A 15 1.782 -2.997 3.339 1.00 0.00 C ATOM 192 O THR A 15 1.250 -2.964 2.229 1.00 0.00 O ATOM 193 CB THR A 15 3.929 -4.277 3.592 1.00 0.00 C ATOM 194 OG1 THR A 15 4.551 -5.381 4.223 1.00 0.00 O ATOM 195 CG2 THR A 15 4.633 -3.027 4.077 1.00 0.00 C ATOM 0 H THR A 15 1.973 -5.529 2.237 1.00 0.00 H new ATOM 0 HA THR A 15 2.257 -4.332 4.936 1.00 0.00 H new ATOM 0 HB THR A 15 4.022 -4.326 2.507 1.00 0.00 H new ATOM 0 HG1 THR A 15 5.514 -5.363 4.040 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.697 -3.098 3.851 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.213 -2.155 3.575 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.496 -2.927 5.154 1.00 0.00 H new ATOM 202 N CYS A 16 1.832 -1.945 4.148 1.00 0.00 N ATOM 203 CA CYS A 16 1.251 -0.661 3.769 1.00 0.00 C ATOM 204 C CYS A 16 2.271 0.210 3.044 1.00 0.00 C ATOM 205 O CYS A 16 3.271 0.630 3.624 1.00 0.00 O ATOM 206 CB CYS A 16 0.730 0.070 5.008 1.00 0.00 C ATOM 207 SG CYS A 16 -0.105 1.648 4.643 1.00 0.00 S ATOM 0 H CYS A 16 2.268 -1.955 5.070 1.00 0.00 H new ATOM 0 HA CYS A 16 0.421 -0.854 3.090 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.035 -0.583 5.537 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.565 0.260 5.683 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.512 2.190 5.752 1.00 0.00 H new ATOM 212 N LEU A 17 2.005 0.480 1.769 1.00 0.00 N ATOM 213 CA LEU A 17 2.895 1.306 0.959 1.00 0.00 C ATOM 214 C LEU A 17 2.090 2.289 0.115 1.00 0.00 C ATOM 215 O LEU A 17 2.204 2.313 -1.111 1.00 0.00 O ATOM 216 CB LEU A 17 3.765 0.426 0.059 1.00 0.00 C ATOM 217 CG LEU A 17 5.199 0.925 -0.142 1.00 0.00 C ATOM 218 CD1 LEU A 17 6.181 -0.236 -0.090 1.00 0.00 C ATOM 219 CD2 LEU A 17 5.324 1.671 -1.461 1.00 0.00 C ATOM 0 H LEU A 17 1.181 0.139 1.275 1.00 0.00 H new ATOM 0 HA LEU A 17 3.544 1.872 1.628 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.801 -0.578 0.483 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.285 0.343 -0.916 1.00 0.00 H new ATOM 0 HG LEU A 17 5.439 1.615 0.667 1.00 0.00 H new ATOM 0 HD11 LEU A 17 7.195 0.138 -0.235 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.111 -0.729 0.880 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.942 -0.950 -0.878 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.350 2.018 -1.587 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.063 1.004 -2.283 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.649 2.527 -1.460 1.00 0.00 H new ATOM 231 N ASP A 18 1.270 3.096 0.782 1.00 0.00 N ATOM 232 CA ASP A 18 0.438 4.078 0.096 1.00 0.00 C ATOM 233 C ASP A 18 1.199 5.381 -0.133 1.00 0.00 C ATOM 234 O ASP A 18 2.194 5.659 0.535 1.00 0.00 O ATOM 235 CB ASP A 18 -0.838 4.342 0.904 1.00 0.00 C ATOM 236 CG ASP A 18 -0.572 5.116 2.181 1.00 0.00 C ATOM 237 OD1 ASP A 18 -0.314 4.474 3.222 1.00 0.00 O ATOM 238 OD2 ASP A 18 -0.619 6.364 2.141 1.00 0.00 O ATOM 0 H ASP A 18 1.164 3.089 1.796 1.00 0.00 H new ATOM 0 HA ASP A 18 0.166 3.672 -0.878 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -1.545 4.897 0.288 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.310 3.391 1.152 1.00 0.00 H new ATOM 243 N GLN A 19 0.720 6.175 -1.086 1.00 0.00 N ATOM 244 CA GLN A 19 1.350 7.449 -1.410 1.00 0.00 C ATOM 245 C GLN A 19 0.296 8.519 -1.682 1.00 0.00 C ATOM 246 O GLN A 19 -0.884 8.330 -1.382 1.00 0.00 O ATOM 247 CB GLN A 19 2.266 7.293 -2.627 1.00 0.00 C ATOM 248 CG GLN A 19 3.614 7.978 -2.468 1.00 0.00 C ATOM 249 CD GLN A 19 4.344 8.139 -3.787 1.00 0.00 C ATOM 250 OE1 GLN A 19 5.492 7.720 -3.929 1.00 0.00 O ATOM 251 NE2 GLN A 19 3.679 8.750 -4.761 1.00 0.00 N ATOM 0 H GLN A 19 -0.103 5.958 -1.647 1.00 0.00 H new ATOM 0 HA GLN A 19 1.948 7.762 -0.554 1.00 0.00 H new ATOM 0 HB2 GLN A 19 2.428 6.232 -2.816 1.00 0.00 H new ATOM 0 HB3 GLN A 19 1.763 7.700 -3.504 1.00 0.00 H new ATOM 0 HG2 GLN A 19 3.468 8.959 -2.015 1.00 0.00 H new ATOM 0 HG3 GLN A 19 4.233 7.399 -1.782 1.00 0.00 H new ATOM 0 HE21 GLN A 19 2.728 9.082 -4.599 1.00 0.00 H new ATOM 0 HE22 GLN A 19 4.119 8.888 -5.671 1.00 0.00 H new ATOM 260 N ILE A 20 0.726 9.639 -2.252 1.00 0.00 N ATOM 261 CA ILE A 20 -0.184 10.735 -2.563 1.00 0.00 C ATOM 262 C ILE A 20 -1.057 10.395 -3.769 1.00 0.00 C ATOM 263 O ILE A 20 -0.564 10.277 -4.891 1.00 0.00 O ATOM 264 CB ILE A 20 0.586 12.043 -2.842 1.00 0.00 C ATOM 265 CG1 ILE A 20 -0.390 13.206 -3.045 1.00 0.00 C ATOM 266 CG2 ILE A 20 1.490 11.883 -4.055 1.00 0.00 C ATOM 267 CD1 ILE A 20 -0.539 14.089 -1.827 1.00 0.00 C ATOM 0 H ILE A 20 1.698 9.812 -2.508 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.820 10.881 -1.690 1.00 0.00 H new ATOM 0 HB ILE A 20 1.211 12.266 -1.978 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.050 13.813 -3.884 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.367 12.806 -3.316 1.00 0.00 H new ATOM 0 HG21 ILE A 20 2.025 12.816 -4.236 1.00 0.00 H new ATOM 0 HG22 ILE A 20 2.207 11.083 -3.871 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.887 11.635 -4.928 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.245 14.891 -2.043 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.909 13.496 -0.991 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.429 14.518 -1.568 1.00 0.00 H new ATOM 279 N GLY A 21 -2.354 10.236 -3.529 1.00 0.00 N ATOM 280 CA GLY A 21 -3.273 9.911 -4.602 1.00 0.00 C ATOM 281 C GLY A 21 -3.497 8.418 -4.740 1.00 0.00 C ATOM 282 O GLY A 21 -4.467 7.878 -4.208 1.00 0.00 O ATOM 0 H GLY A 21 -2.785 10.327 -2.609 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.228 10.403 -4.420 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.885 10.306 -5.541 1.00 0.00 H new ATOM 286 N GLU A 22 -2.597 7.750 -5.454 1.00 0.00 N ATOM 287 CA GLU A 22 -2.699 6.310 -5.659 1.00 0.00 C ATOM 288 C GLU A 22 -1.754 5.561 -4.727 1.00 0.00 C ATOM 289 O GLU A 22 -0.552 5.827 -4.701 1.00 0.00 O ATOM 290 CB GLU A 22 -2.389 5.958 -7.116 1.00 0.00 C ATOM 291 CG GLU A 22 -3.629 5.727 -7.964 1.00 0.00 C ATOM 292 CD GLU A 22 -3.455 6.205 -9.392 1.00 0.00 C ATOM 293 OE1 GLU A 22 -2.511 5.740 -10.063 1.00 0.00 O ATOM 294 OE2 GLU A 22 -4.265 7.045 -9.840 1.00 0.00 O ATOM 0 H GLU A 22 -1.789 8.183 -5.900 1.00 0.00 H new ATOM 0 HA GLU A 22 -3.720 6.005 -5.430 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.802 6.763 -7.558 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.770 5.061 -7.140 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.870 4.664 -7.967 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -4.475 6.244 -7.512 1.00 0.00 H new ATOM 301 N PHE A 23 -2.302 4.625 -3.960 1.00 0.00 N ATOM 302 CA PHE A 23 -1.505 3.840 -3.024 1.00 0.00 C ATOM 303 C PHE A 23 -1.097 2.506 -3.642 1.00 0.00 C ATOM 304 O PHE A 23 -1.612 2.111 -4.687 1.00 0.00 O ATOM 305 CB PHE A 23 -2.287 3.602 -1.732 1.00 0.00 C ATOM 306 CG PHE A 23 -3.540 2.799 -1.924 1.00 0.00 C ATOM 307 CD1 PHE A 23 -4.728 3.419 -2.273 1.00 0.00 C ATOM 308 CD2 PHE A 23 -3.529 1.425 -1.753 1.00 0.00 C ATOM 309 CE1 PHE A 23 -5.883 2.683 -2.449 1.00 0.00 C ATOM 310 CE2 PHE A 23 -4.680 0.682 -1.927 1.00 0.00 C ATOM 311 CZ PHE A 23 -5.861 1.311 -2.275 1.00 0.00 C ATOM 0 H PHE A 23 -3.295 4.391 -3.968 1.00 0.00 H new ATOM 0 HA PHE A 23 -0.600 4.403 -2.793 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -1.643 3.089 -1.017 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.547 4.565 -1.293 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -4.751 4.490 -2.409 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.609 0.929 -1.480 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -6.803 3.178 -2.722 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -4.658 -0.389 -1.791 1.00 0.00 H new ATOM 0 HZ PHE A 23 -6.763 0.733 -2.411 1.00 0.00 H new ATOM 321 N GLN A 24 -0.167 1.819 -2.986 1.00 0.00 N ATOM 322 CA GLN A 24 0.314 0.532 -3.474 1.00 0.00 C ATOM 323 C GLN A 24 0.370 -0.498 -2.347 1.00 0.00 C ATOM 324 O GLN A 24 0.992 -0.264 -1.309 1.00 0.00 O ATOM 325 CB GLN A 24 1.700 0.686 -4.104 1.00 0.00 C ATOM 326 CG GLN A 24 1.790 1.827 -5.104 1.00 0.00 C ATOM 327 CD GLN A 24 1.480 1.385 -6.520 1.00 0.00 C ATOM 328 OE1 GLN A 24 0.357 0.986 -6.826 1.00 0.00 O ATOM 329 NE2 GLN A 24 2.477 1.456 -7.395 1.00 0.00 N ATOM 0 H GLN A 24 0.267 2.131 -2.118 1.00 0.00 H new ATOM 0 HA GLN A 24 -0.387 0.178 -4.230 1.00 0.00 H new ATOM 0 HB2 GLN A 24 2.433 0.848 -3.314 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.969 -0.245 -4.603 1.00 0.00 H new ATOM 0 HG2 GLN A 24 1.096 2.616 -4.813 1.00 0.00 H new ATOM 0 HG3 GLN A 24 2.792 2.256 -5.072 1.00 0.00 H new ATOM 0 HE21 GLN A 24 3.393 1.793 -7.098 1.00 0.00 H new ATOM 0 HE22 GLN A 24 2.327 1.174 -8.363 1.00 0.00 H new ATOM 338 N CYS A 25 -0.277 -1.636 -2.565 1.00 0.00 N ATOM 339 CA CYS A 25 -0.299 -2.709 -1.576 1.00 0.00 C ATOM 340 C CYS A 25 0.786 -3.737 -1.878 1.00 0.00 C ATOM 341 O CYS A 25 0.945 -4.166 -3.021 1.00 0.00 O ATOM 342 CB CYS A 25 -1.675 -3.384 -1.554 1.00 0.00 C ATOM 343 SG CYS A 25 -1.777 -4.855 -0.478 1.00 0.00 S ATOM 0 H CYS A 25 -0.795 -1.841 -3.420 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.104 -2.277 -0.595 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.418 -2.657 -1.226 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.940 -3.674 -2.571 1.00 0.00 H new ATOM 348 N ILE A 26 1.529 -4.131 -0.850 1.00 0.00 N ATOM 349 CA ILE A 26 2.595 -5.112 -1.013 1.00 0.00 C ATOM 350 C ILE A 26 2.063 -6.525 -0.812 1.00 0.00 C ATOM 351 O ILE A 26 1.947 -7.001 0.319 1.00 0.00 O ATOM 352 CB ILE A 26 3.753 -4.867 -0.024 1.00 0.00 C ATOM 353 CG1 ILE A 26 4.036 -3.368 0.111 1.00 0.00 C ATOM 354 CG2 ILE A 26 5.002 -5.606 -0.480 1.00 0.00 C ATOM 355 CD1 ILE A 26 4.466 -2.715 -1.183 1.00 0.00 C ATOM 0 H ILE A 26 1.413 -3.787 0.103 1.00 0.00 H new ATOM 0 HA ILE A 26 2.974 -5.002 -2.029 1.00 0.00 H new ATOM 0 HB ILE A 26 3.461 -5.250 0.954 1.00 0.00 H new ATOM 0 HG12 ILE A 26 3.140 -2.869 0.480 1.00 0.00 H new ATOM 0 HG13 ILE A 26 4.814 -3.220 0.860 1.00 0.00 H new ATOM 0 HG21 ILE A 26 5.811 -5.424 0.227 1.00 0.00 H new ATOM 0 HG22 ILE A 26 4.795 -6.675 -0.528 1.00 0.00 H new ATOM 0 HG23 ILE A 26 5.296 -5.249 -1.467 1.00 0.00 H new ATOM 0 HD11 ILE A 26 4.649 -1.654 -1.012 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.380 -3.188 -1.543 1.00 0.00 H new ATOM 0 HD13 ILE A 26 3.679 -2.832 -1.928 1.00 0.00 H new ATOM 367 N CYS A 27 1.733 -7.186 -1.914 1.00 0.00 N ATOM 368 CA CYS A 27 1.203 -8.542 -1.863 1.00 0.00 C ATOM 369 C CYS A 27 2.289 -9.547 -1.496 1.00 0.00 C ATOM 370 O CYS A 27 3.412 -9.170 -1.159 1.00 0.00 O ATOM 371 CB CYS A 27 0.577 -8.918 -3.208 1.00 0.00 C ATOM 372 SG CYS A 27 -1.237 -9.085 -3.168 1.00 0.00 S ATOM 0 H CYS A 27 1.823 -6.804 -2.856 1.00 0.00 H new ATOM 0 HA CYS A 27 0.436 -8.572 -1.089 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.845 -8.161 -3.945 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.010 -9.859 -3.547 1.00 0.00 H new ATOM 377 N MET A 28 1.944 -10.828 -1.567 1.00 0.00 N ATOM 378 CA MET A 28 2.881 -11.896 -1.245 1.00 0.00 C ATOM 379 C MET A 28 3.580 -12.399 -2.506 1.00 0.00 C ATOM 380 O MET A 28 3.111 -12.166 -3.619 1.00 0.00 O ATOM 381 CB MET A 28 2.147 -13.050 -0.558 1.00 0.00 C ATOM 382 CG MET A 28 1.451 -12.646 0.731 1.00 0.00 C ATOM 383 SD MET A 28 0.429 -13.967 1.411 1.00 0.00 S ATOM 384 CE MET A 28 -0.732 -13.026 2.395 1.00 0.00 C ATOM 0 H MET A 28 1.018 -11.152 -1.846 1.00 0.00 H new ATOM 0 HA MET A 28 3.636 -11.498 -0.566 1.00 0.00 H new ATOM 0 HB2 MET A 28 1.409 -13.461 -1.246 1.00 0.00 H new ATOM 0 HB3 MET A 28 2.860 -13.846 -0.342 1.00 0.00 H new ATOM 0 HG2 MET A 28 2.200 -12.355 1.468 1.00 0.00 H new ATOM 0 HG3 MET A 28 0.830 -11.770 0.545 1.00 0.00 H new ATOM 0 HE1 MET A 28 -1.475 -13.699 2.823 1.00 0.00 H new ATOM 0 HE2 MET A 28 -0.199 -12.516 3.197 1.00 0.00 H new ATOM 0 HE3 MET A 28 -1.230 -12.289 1.765 1.00 0.00 H new ATOM 394 N PRO A 29 4.715 -13.103 -2.348 1.00 0.00 N ATOM 395 CA PRO A 29 5.475 -13.638 -3.482 1.00 0.00 C ATOM 396 C PRO A 29 4.609 -14.477 -4.414 1.00 0.00 C ATOM 397 O PRO A 29 4.496 -15.691 -4.251 1.00 0.00 O ATOM 398 CB PRO A 29 6.543 -14.510 -2.816 1.00 0.00 C ATOM 399 CG PRO A 29 6.703 -13.937 -1.450 1.00 0.00 C ATOM 400 CD PRO A 29 5.346 -13.428 -1.055 1.00 0.00 C ATOM 0 HA PRO A 29 5.884 -12.845 -4.109 1.00 0.00 H new ATOM 0 HB2 PRO A 29 6.232 -15.554 -2.773 1.00 0.00 H new ATOM 0 HB3 PRO A 29 7.481 -14.480 -3.370 1.00 0.00 H new ATOM 0 HG2 PRO A 29 7.056 -14.693 -0.748 1.00 0.00 H new ATOM 0 HG3 PRO A 29 7.438 -13.132 -1.448 1.00 0.00 H new ATOM 0 HD2 PRO A 29 4.778 -14.180 -0.508 1.00 0.00 H new ATOM 0 HD3 PRO A 29 5.417 -12.552 -0.411 1.00 0.00 H new ATOM 408 N GLY A 30 3.995 -13.819 -5.394 1.00 0.00 N ATOM 409 CA GLY A 30 3.146 -14.520 -6.340 1.00 0.00 C ATOM 410 C GLY A 30 1.724 -14.680 -5.837 1.00 0.00 C ATOM 411 O GLY A 30 1.214 -15.796 -5.747 1.00 0.00 O ATOM 0 H GLY A 30 4.071 -12.814 -5.549 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.135 -13.977 -7.285 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.569 -15.504 -6.543 1.00 0.00 H new ATOM 415 N TYR A 31 1.084 -13.563 -5.509 1.00 0.00 N ATOM 416 CA TYR A 31 -0.287 -13.585 -5.014 1.00 0.00 C ATOM 417 C TYR A 31 -1.221 -12.860 -5.979 1.00 0.00 C ATOM 418 O TYR A 31 -0.885 -11.797 -6.500 1.00 0.00 O ATOM 419 CB TYR A 31 -0.363 -12.939 -3.630 1.00 0.00 C ATOM 420 CG TYR A 31 -1.453 -13.512 -2.750 1.00 0.00 C ATOM 421 CD1 TYR A 31 -2.740 -12.989 -2.771 1.00 0.00 C ATOM 422 CD2 TYR A 31 -1.192 -14.578 -1.899 1.00 0.00 C ATOM 423 CE1 TYR A 31 -3.735 -13.512 -1.968 1.00 0.00 C ATOM 424 CE2 TYR A 31 -2.183 -15.107 -1.093 1.00 0.00 C ATOM 425 CZ TYR A 31 -3.452 -14.571 -1.131 1.00 0.00 C ATOM 426 OH TYR A 31 -4.440 -15.093 -0.330 1.00 0.00 O ATOM 0 H TYR A 31 1.493 -12.631 -5.577 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.605 -14.625 -4.938 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.597 -13.060 -3.129 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.528 -11.868 -3.747 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -2.966 -12.160 -3.426 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.199 -15.001 -1.866 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -4.730 -13.093 -1.996 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -1.964 -15.936 -0.437 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.076 -15.834 0.197 1.00 0.00 H new ATOM 436 N GLU A 32 -2.391 -13.443 -6.214 1.00 0.00 N ATOM 437 CA GLU A 32 -3.368 -12.850 -7.122 1.00 0.00 C ATOM 438 C GLU A 32 -4.310 -11.911 -6.373 1.00 0.00 C ATOM 439 O GLU A 32 -4.410 -11.961 -5.148 1.00 0.00 O ATOM 440 CB GLU A 32 -4.171 -13.947 -7.825 1.00 0.00 C ATOM 441 CG GLU A 32 -4.317 -13.728 -9.322 1.00 0.00 C ATOM 442 CD GLU A 32 -5.760 -13.542 -9.748 1.00 0.00 C ATOM 443 OE1 GLU A 32 -6.486 -12.784 -9.071 1.00 0.00 O ATOM 444 OE2 GLU A 32 -6.164 -14.152 -10.760 1.00 0.00 O ATOM 0 H GLU A 32 -2.686 -14.323 -5.790 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.828 -12.269 -7.869 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -3.687 -14.908 -7.652 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -5.163 -14.005 -7.376 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -3.740 -12.851 -9.615 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -3.893 -14.580 -9.853 1.00 0.00 H new ATOM 451 N GLY A 33 -4.996 -11.053 -7.122 1.00 0.00 N ATOM 452 CA GLY A 33 -5.920 -10.113 -6.514 1.00 0.00 C ATOM 453 C GLY A 33 -5.332 -8.719 -6.395 1.00 0.00 C ATOM 454 O GLY A 33 -4.133 -8.563 -6.165 1.00 0.00 O ATOM 0 H GLY A 33 -4.929 -10.992 -8.138 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -6.833 -10.070 -7.108 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.200 -10.472 -5.524 1.00 0.00 H new ATOM 458 N VAL A 34 -6.178 -7.707 -6.551 1.00 0.00 N ATOM 459 CA VAL A 34 -5.736 -6.320 -6.461 1.00 0.00 C ATOM 460 C VAL A 34 -5.093 -6.034 -5.106 1.00 0.00 C ATOM 461 O VAL A 34 -3.963 -5.551 -5.034 1.00 0.00 O ATOM 462 CB VAL A 34 -6.908 -5.346 -6.685 1.00 0.00 C ATOM 463 CG1 VAL A 34 -6.441 -3.899 -6.583 1.00 0.00 C ATOM 464 CG2 VAL A 34 -7.555 -5.608 -8.034 1.00 0.00 C ATOM 0 H VAL A 34 -7.174 -7.821 -6.740 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.995 -6.169 -7.246 1.00 0.00 H new ATOM 0 HB VAL A 34 -7.649 -5.513 -5.904 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.287 -3.231 -6.745 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -6.023 -3.721 -5.592 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.679 -3.709 -7.339 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -8.382 -4.914 -8.182 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -6.818 -5.468 -8.825 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -7.930 -6.631 -8.065 1.00 0.00 H new ATOM 474 N TYR A 35 -5.821 -6.336 -4.036 1.00 0.00 N ATOM 475 CA TYR A 35 -5.324 -6.112 -2.684 1.00 0.00 C ATOM 476 C TYR A 35 -5.114 -7.436 -1.957 1.00 0.00 C ATOM 477 O TYR A 35 -5.456 -7.576 -0.784 1.00 0.00 O ATOM 478 CB TYR A 35 -6.300 -5.235 -1.900 1.00 0.00 C ATOM 479 CG TYR A 35 -6.699 -3.976 -2.636 1.00 0.00 C ATOM 480 CD1 TYR A 35 -5.763 -2.989 -2.916 1.00 0.00 C ATOM 481 CD2 TYR A 35 -8.008 -3.778 -3.052 1.00 0.00 C ATOM 482 CE1 TYR A 35 -6.122 -1.836 -3.589 1.00 0.00 C ATOM 483 CE2 TYR A 35 -8.376 -2.629 -3.726 1.00 0.00 C ATOM 484 CZ TYR A 35 -7.429 -1.660 -3.991 1.00 0.00 C ATOM 485 OH TYR A 35 -7.792 -0.516 -4.661 1.00 0.00 O ATOM 0 H TYR A 35 -6.758 -6.737 -4.079 1.00 0.00 H new ATOM 0 HA TYR A 35 -4.364 -5.601 -2.755 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -7.195 -5.814 -1.673 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -5.847 -4.962 -0.947 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -4.738 -3.124 -2.603 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -8.751 -4.534 -2.846 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -5.383 -1.077 -3.799 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -9.399 -2.490 -4.044 1.00 0.00 H new ATOM 0 HH TYR A 35 -7.377 0.261 -4.231 1.00 0.00 H new ATOM 495 N CYS A 36 -4.551 -8.410 -2.666 1.00 0.00 N ATOM 496 CA CYS A 36 -4.301 -9.728 -2.092 1.00 0.00 C ATOM 497 C CYS A 36 -5.589 -10.336 -1.551 1.00 0.00 C ATOM 498 O CYS A 36 -6.059 -9.966 -0.476 1.00 0.00 O ATOM 499 CB CYS A 36 -3.255 -9.637 -0.980 1.00 0.00 C ATOM 500 SG CYS A 36 -1.590 -10.168 -1.489 1.00 0.00 S ATOM 0 H CYS A 36 -4.259 -8.311 -3.638 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.919 -10.375 -2.882 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.205 -8.608 -0.625 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -3.579 -10.249 -0.138 1.00 0.00 H new ATOM 505 N GLU A 37 -6.155 -11.270 -2.306 1.00 0.00 N ATOM 506 CA GLU A 37 -7.394 -11.928 -1.904 1.00 0.00 C ATOM 507 C GLU A 37 -7.800 -12.997 -2.915 1.00 0.00 C ATOM 508 O GLU A 37 -8.357 -14.032 -2.548 1.00 0.00 O ATOM 509 CB GLU A 37 -8.515 -10.898 -1.755 1.00 0.00 C ATOM 510 CG GLU A 37 -8.874 -10.196 -3.055 1.00 0.00 C ATOM 511 CD GLU A 37 -9.142 -8.717 -2.864 1.00 0.00 C ATOM 512 OE1 GLU A 37 -9.811 -8.357 -1.872 1.00 0.00 O ATOM 513 OE2 GLU A 37 -8.683 -7.917 -3.706 1.00 0.00 O ATOM 0 H GLU A 37 -5.777 -11.589 -3.198 1.00 0.00 H new ATOM 0 HA GLU A 37 -7.223 -12.413 -0.943 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -9.403 -11.394 -1.363 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -8.216 -10.151 -1.019 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -8.061 -10.325 -3.770 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -9.756 -10.668 -3.487 1.00 0.00 H new ATOM 520 N ILE A 38 -7.518 -12.741 -4.190 1.00 0.00 N ATOM 521 CA ILE A 38 -7.858 -13.682 -5.249 1.00 0.00 C ATOM 522 C ILE A 38 -6.721 -14.667 -5.497 1.00 0.00 C ATOM 523 O ILE A 38 -5.861 -14.867 -4.639 1.00 0.00 O ATOM 524 CB ILE A 38 -8.187 -12.946 -6.563 1.00 0.00 C ATOM 525 CG1 ILE A 38 -9.266 -11.888 -6.321 1.00 0.00 C ATOM 526 CG2 ILE A 38 -8.641 -13.934 -7.629 1.00 0.00 C ATOM 527 CD1 ILE A 38 -10.457 -12.409 -5.547 1.00 0.00 C ATOM 0 H ILE A 38 -7.056 -11.891 -4.513 1.00 0.00 H new ATOM 0 HA ILE A 38 -8.739 -14.231 -4.917 1.00 0.00 H new ATOM 0 HB ILE A 38 -7.284 -12.449 -6.918 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -8.828 -11.051 -5.778 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -9.607 -11.502 -7.281 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -8.869 -13.397 -8.550 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -7.847 -14.656 -7.818 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -9.533 -14.457 -7.284 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -11.182 -11.607 -5.412 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -10.920 -13.227 -6.099 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -10.128 -12.769 -4.572 1.00 0.00 H new