USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 271 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 Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 ASN : amide:sc= -3.81! C(o=-3.8!,f=-3.2!) USER MOD Single : A 12 TYR OH : rot 60:sc= -0.889 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot -14:sc= 0.951 USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 THR OG1 : rot -58:sc= 0.461 USER MOD Single : A 35 THR OG1 : rot -32:sc= 0.938 USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -1.24! X(o=-1.2!,f=-1.4) USER MOD Single : A 43 SER OG : rot -140:sc= -0.0264 USER MOD ----------------------------------------------------------------- ATOM 90 N CYS A 7 1.043 -7.468 9.887 1.00 0.00 N ATOM 91 CA CYS A 7 0.441 -7.311 8.565 1.00 0.00 C ATOM 92 C CYS A 7 1.285 -7.997 7.505 1.00 0.00 C ATOM 93 O CYS A 7 2.511 -8.045 7.613 1.00 0.00 O ATOM 94 CB CYS A 7 0.307 -5.832 8.193 1.00 0.00 C ATOM 95 SG CYS A 7 -1.320 -5.082 8.550 1.00 0.00 S ATOM 0 HA CYS A 7 -0.548 -7.768 8.606 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.073 -5.269 8.726 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.514 -5.722 7.128 1.00 0.00 H new ATOM 100 N SER A 8 0.633 -8.500 6.465 1.00 0.00 N ATOM 101 CA SER A 8 1.348 -9.141 5.376 1.00 0.00 C ATOM 102 C SER A 8 2.302 -8.138 4.747 1.00 0.00 C ATOM 103 O SER A 8 2.074 -6.932 4.808 1.00 0.00 O ATOM 104 CB SER A 8 0.371 -9.674 4.328 1.00 0.00 C ATOM 105 OG SER A 8 -0.483 -10.661 4.881 1.00 0.00 O ATOM 0 H SER A 8 -0.381 -8.476 6.355 1.00 0.00 H new ATOM 0 HA SER A 8 1.914 -9.986 5.768 1.00 0.00 H new ATOM 0 HB2 SER A 8 -0.226 -8.853 3.932 1.00 0.00 H new ATOM 0 HB3 SER A 8 0.926 -10.097 3.491 1.00 0.00 H new ATOM 0 HG SER A 8 -1.099 -10.984 4.191 1.00 0.00 H new ATOM 111 N GLN A 9 3.378 -8.634 4.165 1.00 0.00 N ATOM 112 CA GLN A 9 4.376 -7.771 3.555 1.00 0.00 C ATOM 113 C GLN A 9 3.754 -6.722 2.645 1.00 0.00 C ATOM 114 O GLN A 9 2.883 -7.016 1.827 1.00 0.00 O ATOM 115 CB GLN A 9 5.404 -8.599 2.782 1.00 0.00 C ATOM 116 CG GLN A 9 6.846 -8.225 3.091 1.00 0.00 C ATOM 117 CD GLN A 9 7.792 -8.569 1.957 1.00 0.00 C ATOM 118 OE1 GLN A 9 7.949 -9.736 1.597 1.00 0.00 O ATOM 119 NE2 GLN A 9 8.428 -7.553 1.387 1.00 0.00 N ATOM 0 H GLN A 9 3.585 -9.631 4.101 1.00 0.00 H new ATOM 0 HA GLN A 9 4.878 -7.243 4.366 1.00 0.00 H new ATOM 0 HB2 GLN A 9 5.254 -9.654 3.011 1.00 0.00 H new ATOM 0 HB3 GLN A 9 5.227 -8.477 1.713 1.00 0.00 H new ATOM 0 HG2 GLN A 9 6.904 -7.156 3.297 1.00 0.00 H new ATOM 0 HG3 GLN A 9 7.166 -8.742 3.996 1.00 0.00 H new ATOM 0 HE21 GLN A 9 8.268 -6.601 1.717 1.00 0.00 H new ATOM 0 HE22 GLN A 9 9.077 -7.724 0.619 1.00 0.00 H new ATOM 128 N ASN A 10 4.223 -5.494 2.810 1.00 0.00 N ATOM 129 CA ASN A 10 3.749 -4.365 2.025 1.00 0.00 C ATOM 130 C ASN A 10 2.240 -4.223 2.105 1.00 0.00 C ATOM 131 O ASN A 10 1.604 -3.725 1.175 1.00 0.00 O ATOM 132 CB ASN A 10 4.189 -4.495 0.564 1.00 0.00 C ATOM 133 CG ASN A 10 5.186 -3.424 0.167 1.00 0.00 C ATOM 134 OD1 ASN A 10 4.928 -2.624 -0.732 1.00 0.00 O ATOM 135 ND2 ASN A 10 6.329 -3.401 0.842 1.00 0.00 N ATOM 0 H ASN A 10 4.942 -5.253 3.492 1.00 0.00 H new ATOM 0 HA ASN A 10 4.196 -3.465 2.449 1.00 0.00 H new ATOM 0 HB2 ASN A 10 4.633 -5.478 0.406 1.00 0.00 H new ATOM 0 HB3 ASN A 10 3.315 -4.433 -0.084 1.00 0.00 H new ATOM 0 HD21 ASN A 10 7.037 -2.700 0.623 1.00 0.00 H new ATOM 0 HD22 ASN A 10 6.499 -4.084 1.580 1.00 0.00 H new ATOM 142 N GLU A 11 1.669 -4.649 3.220 1.00 0.00 N ATOM 143 CA GLU A 11 0.225 -4.543 3.396 1.00 0.00 C ATOM 144 C GLU A 11 -0.127 -3.606 4.540 1.00 0.00 C ATOM 145 O GLU A 11 0.585 -3.540 5.542 1.00 0.00 O ATOM 146 CB GLU A 11 -0.405 -5.928 3.573 1.00 0.00 C ATOM 147 CG GLU A 11 -1.471 -6.241 2.531 1.00 0.00 C ATOM 148 CD GLU A 11 -1.587 -7.720 2.224 1.00 0.00 C ATOM 149 OE1 GLU A 11 -0.750 -8.232 1.452 1.00 0.00 O ATOM 150 OE2 GLU A 11 -2.519 -8.365 2.750 1.00 0.00 O ATOM 0 H GLU A 11 2.170 -5.065 4.005 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.196 -4.106 2.490 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.377 -6.685 3.521 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.847 -5.994 4.567 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.434 -5.873 2.884 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.241 -5.702 1.612 1.00 0.00 H new ATOM 157 N TYR A 12 -1.222 -2.851 4.371 1.00 0.00 N ATOM 158 CA TYR A 12 -1.630 -1.883 5.403 1.00 0.00 C ATOM 159 C TYR A 12 -2.996 -2.207 5.999 1.00 0.00 C ATOM 160 O TYR A 12 -3.990 -2.307 5.284 1.00 0.00 O ATOM 161 CB TYR A 12 -1.623 -0.456 4.842 1.00 0.00 C ATOM 162 CG TYR A 12 -2.737 -0.164 3.858 1.00 0.00 C ATOM 163 CD1 TYR A 12 -3.970 0.303 4.294 1.00 0.00 C ATOM 164 CD2 TYR A 12 -2.552 -0.351 2.494 1.00 0.00 C ATOM 165 CE1 TYR A 12 -4.987 0.575 3.399 1.00 0.00 C ATOM 166 CE2 TYR A 12 -3.564 -0.081 1.594 1.00 0.00 C ATOM 167 CZ TYR A 12 -4.779 0.380 2.051 1.00 0.00 C ATOM 168 OH TYR A 12 -5.788 0.650 1.157 1.00 0.00 O ATOM 0 H TYR A 12 -1.829 -2.888 3.552 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.899 -1.956 6.208 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.694 0.248 5.671 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.666 -0.276 4.352 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -4.137 0.456 5.350 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.601 -0.713 2.132 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -5.940 0.939 3.754 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -3.404 -0.231 0.537 1.00 0.00 H new ATOM 0 HH TYR A 12 -6.042 1.594 1.225 1.00 0.00 H new ATOM 178 N PHE A 13 -3.028 -2.358 7.323 1.00 0.00 N ATOM 179 CA PHE A 13 -4.261 -2.669 8.048 1.00 0.00 C ATOM 180 C PHE A 13 -5.134 -1.437 8.214 1.00 0.00 C ATOM 181 O PHE A 13 -4.956 -0.662 9.154 1.00 0.00 O ATOM 182 CB PHE A 13 -3.933 -3.230 9.433 1.00 0.00 C ATOM 183 CG PHE A 13 -5.102 -3.844 10.150 1.00 0.00 C ATOM 184 CD1 PHE A 13 -5.640 -5.049 9.726 1.00 0.00 C ATOM 185 CD2 PHE A 13 -5.652 -3.224 11.259 1.00 0.00 C ATOM 186 CE1 PHE A 13 -6.705 -5.622 10.397 1.00 0.00 C ATOM 187 CE2 PHE A 13 -6.718 -3.790 11.931 1.00 0.00 C ATOM 188 CZ PHE A 13 -7.244 -4.991 11.499 1.00 0.00 C ATOM 0 H PHE A 13 -2.206 -2.269 7.920 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.805 -3.410 7.462 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.150 -3.982 9.330 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.526 -2.428 10.049 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.223 -5.546 8.862 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.242 -2.286 11.603 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.114 -6.562 10.059 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.139 -3.294 12.793 1.00 0.00 H new ATOM 0 HZ PHE A 13 -8.077 -5.436 12.023 1.00 0.00 H new ATOM 198 N ASP A 14 -6.099 -1.273 7.324 1.00 0.00 N ATOM 199 CA ASP A 14 -7.011 -0.145 7.413 1.00 0.00 C ATOM 200 C ASP A 14 -7.876 -0.297 8.649 1.00 0.00 C ATOM 201 O ASP A 14 -8.853 -1.034 8.640 1.00 0.00 O ATOM 202 CB ASP A 14 -7.886 -0.059 6.163 1.00 0.00 C ATOM 203 CG ASP A 14 -8.185 1.373 5.767 1.00 0.00 C ATOM 204 OD1 ASP A 14 -7.254 2.065 5.300 1.00 0.00 O ATOM 205 OD2 ASP A 14 -9.346 1.805 5.924 1.00 0.00 O ATOM 0 H ASP A 14 -6.270 -1.901 6.538 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.432 0.776 7.485 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -7.386 -0.565 5.337 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -8.823 -0.587 6.341 1.00 0.00 H new ATOM 210 N SER A 15 -7.508 0.400 9.718 1.00 0.00 N ATOM 211 CA SER A 15 -8.258 0.331 10.967 1.00 0.00 C ATOM 212 C SER A 15 -9.754 0.477 10.713 1.00 0.00 C ATOM 213 O SER A 15 -10.576 0.023 11.508 1.00 0.00 O ATOM 214 CB SER A 15 -7.782 1.415 11.936 1.00 0.00 C ATOM 215 OG SER A 15 -7.783 2.690 11.316 1.00 0.00 O ATOM 0 H SER A 15 -6.697 1.018 9.745 1.00 0.00 H new ATOM 0 HA SER A 15 -8.079 -0.647 11.414 1.00 0.00 H new ATOM 0 HB2 SER A 15 -8.429 1.433 12.813 1.00 0.00 H new ATOM 0 HB3 SER A 15 -6.777 1.178 12.286 1.00 0.00 H new ATOM 0 HG SER A 15 -7.477 3.365 11.957 1.00 0.00 H new ATOM 221 N LEU A 16 -10.096 1.105 9.595 1.00 0.00 N ATOM 222 CA LEU A 16 -11.490 1.301 9.229 1.00 0.00 C ATOM 223 C LEU A 16 -12.059 0.041 8.582 1.00 0.00 C ATOM 224 O LEU A 16 -13.257 -0.226 8.666 1.00 0.00 O ATOM 225 CB LEU A 16 -11.621 2.484 8.270 1.00 0.00 C ATOM 226 CG LEU A 16 -13.043 2.772 7.789 1.00 0.00 C ATOM 227 CD1 LEU A 16 -13.235 4.263 7.555 1.00 0.00 C ATOM 228 CD2 LEU A 16 -13.343 1.984 6.524 1.00 0.00 C ATOM 0 H LEU A 16 -9.426 1.487 8.927 1.00 0.00 H new ATOM 0 HA LEU A 16 -12.057 1.512 10.136 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -11.232 3.376 8.762 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -10.990 2.299 7.401 1.00 0.00 H new ATOM 0 HG LEU A 16 -13.743 2.457 8.563 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -14.253 4.449 7.213 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -13.060 4.803 8.486 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -12.529 4.606 6.798 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -14.359 2.199 6.194 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -12.639 2.269 5.742 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -13.246 0.918 6.728 1.00 0.00 H new ATOM 240 N LEU A 17 -11.188 -0.723 7.932 1.00 0.00 N ATOM 241 CA LEU A 17 -11.592 -1.949 7.257 1.00 0.00 C ATOM 242 C LEU A 17 -11.253 -3.190 8.080 1.00 0.00 C ATOM 243 O LEU A 17 -11.846 -4.250 7.881 1.00 0.00 O ATOM 244 CB LEU A 17 -10.898 -2.039 5.902 1.00 0.00 C ATOM 245 CG LEU A 17 -11.111 -0.838 4.982 1.00 0.00 C ATOM 246 CD1 LEU A 17 -10.052 -0.814 3.892 1.00 0.00 C ATOM 247 CD2 LEU A 17 -12.507 -0.871 4.376 1.00 0.00 C ATOM 0 H LEU A 17 -10.193 -0.512 7.859 1.00 0.00 H new ATOM 0 HA LEU A 17 -12.674 -1.915 7.128 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -9.828 -2.165 6.067 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -11.249 -2.935 5.391 1.00 0.00 H new ATOM 0 HG LEU A 17 -11.018 0.073 5.572 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -10.216 0.047 3.244 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -9.064 -0.743 4.346 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -10.116 -1.729 3.303 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -12.641 -0.008 3.724 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -12.631 -1.786 3.797 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -13.250 -0.842 5.173 1.00 0.00 H new ATOM 259 N HIS A 18 -10.285 -3.067 8.988 1.00 0.00 N ATOM 260 CA HIS A 18 -9.868 -4.197 9.808 1.00 0.00 C ATOM 261 C HIS A 18 -9.272 -5.292 8.933 1.00 0.00 C ATOM 262 O HIS A 18 -9.668 -6.455 9.004 1.00 0.00 O ATOM 263 CB HIS A 18 -11.046 -4.757 10.592 1.00 0.00 C ATOM 264 CG HIS A 18 -11.614 -3.803 11.597 1.00 0.00 C ATOM 265 ND1 HIS A 18 -11.077 -3.625 12.855 1.00 0.00 N ATOM 266 CD2 HIS A 18 -12.683 -2.973 11.526 1.00 0.00 C ATOM 267 CE1 HIS A 18 -11.791 -2.730 13.514 1.00 0.00 C ATOM 268 NE2 HIS A 18 -12.769 -2.318 12.729 1.00 0.00 N ATOM 0 H HIS A 18 -9.779 -2.200 9.171 1.00 0.00 H new ATOM 0 HA HIS A 18 -9.112 -3.845 10.511 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -11.832 -5.044 9.893 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -10.729 -5.665 11.106 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -13.344 -2.850 10.681 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -11.606 -2.393 14.523 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -13.475 -1.625 12.977 1.00 0.00 H new ATOM 277 N ALA A 19 -8.319 -4.898 8.107 1.00 0.00 N ATOM 278 CA ALA A 19 -7.650 -5.801 7.199 1.00 0.00 C ATOM 279 C ALA A 19 -6.440 -5.132 6.597 1.00 0.00 C ATOM 280 O ALA A 19 -6.468 -3.947 6.271 1.00 0.00 O ATOM 281 CB ALA A 19 -8.572 -6.222 6.070 1.00 0.00 C ATOM 0 H ALA A 19 -7.988 -3.935 8.050 1.00 0.00 H new ATOM 0 HA ALA A 19 -7.352 -6.680 7.771 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -8.043 -6.901 5.402 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -9.446 -6.727 6.483 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.891 -5.341 5.513 1.00 0.00 H new ATOM 287 N CYS A 20 -5.399 -5.904 6.423 1.00 0.00 N ATOM 288 CA CYS A 20 -4.189 -5.396 5.808 1.00 0.00 C ATOM 289 C CYS A 20 -4.354 -5.406 4.286 1.00 0.00 C ATOM 290 O CYS A 20 -4.405 -6.464 3.658 1.00 0.00 O ATOM 291 CB CYS A 20 -2.942 -6.202 6.208 1.00 0.00 C ATOM 292 SG CYS A 20 -2.717 -6.464 8.002 1.00 0.00 S ATOM 0 H CYS A 20 -5.359 -6.886 6.696 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.037 -4.378 6.166 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.988 -7.175 5.719 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.061 -5.691 5.820 1.00 0.00 H new ATOM 297 N ILE A 21 -4.457 -4.213 3.715 1.00 0.00 N ATOM 298 CA ILE A 21 -4.635 -4.034 2.272 1.00 0.00 C ATOM 299 C ILE A 21 -3.309 -3.688 1.606 1.00 0.00 C ATOM 300 O ILE A 21 -2.462 -3.038 2.209 1.00 0.00 O ATOM 301 CB ILE A 21 -5.647 -2.893 1.996 1.00 0.00 C ATOM 302 CG1 ILE A 21 -7.079 -3.346 2.297 1.00 0.00 C ATOM 303 CG2 ILE A 21 -5.564 -2.385 0.559 1.00 0.00 C ATOM 304 CD1 ILE A 21 -7.249 -3.969 3.659 1.00 0.00 C ATOM 0 H ILE A 21 -4.420 -3.337 4.237 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.012 -4.970 1.860 1.00 0.00 H new ATOM 0 HB ILE A 21 -5.380 -2.072 2.662 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -7.746 -2.488 2.215 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.389 -4.064 1.538 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -6.291 -1.586 0.413 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.562 -2.003 0.366 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -5.780 -3.203 -0.129 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -8.289 -4.263 3.797 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -6.609 -4.848 3.739 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -6.971 -3.247 4.427 1.00 0.00 H new ATOM 316 N PRO A 22 -3.098 -4.104 0.348 1.00 0.00 N ATOM 317 CA PRO A 22 -1.862 -3.812 -0.360 1.00 0.00 C ATOM 318 C PRO A 22 -1.844 -2.406 -0.951 1.00 0.00 C ATOM 319 O PRO A 22 -2.786 -1.987 -1.622 1.00 0.00 O ATOM 320 CB PRO A 22 -1.812 -4.873 -1.475 1.00 0.00 C ATOM 321 CG PRO A 22 -3.052 -5.703 -1.320 1.00 0.00 C ATOM 322 CD PRO A 22 -4.011 -4.889 -0.487 1.00 0.00 C ATOM 0 HA PRO A 22 -1.001 -3.846 0.307 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -1.779 -4.403 -2.458 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.917 -5.489 -1.386 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.486 -5.938 -2.292 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -2.825 -6.652 -0.834 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.649 -4.254 -1.102 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.670 -5.520 0.110 1.00 0.00 H new ATOM 330 N CYS A 23 -0.756 -1.685 -0.695 1.00 0.00 N ATOM 331 CA CYS A 23 -0.603 -0.321 -1.200 1.00 0.00 C ATOM 332 C CYS A 23 -0.634 -0.301 -2.724 1.00 0.00 C ATOM 333 O CYS A 23 -1.053 0.682 -3.332 1.00 0.00 O ATOM 334 CB CYS A 23 0.702 0.311 -0.697 1.00 0.00 C ATOM 335 SG CYS A 23 1.111 -0.079 1.036 1.00 0.00 S ATOM 0 H CYS A 23 0.033 -2.021 -0.142 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.441 0.265 -0.823 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.521 -0.022 -1.334 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.633 1.393 -0.806 1.00 0.00 H new ATOM 340 N GLN A 24 -0.189 -1.393 -3.336 1.00 0.00 N ATOM 341 CA GLN A 24 -0.170 -1.498 -4.795 1.00 0.00 C ATOM 342 C GLN A 24 -1.572 -1.342 -5.362 1.00 0.00 C ATOM 343 O GLN A 24 -1.793 -0.606 -6.323 1.00 0.00 O ATOM 344 CB GLN A 24 0.416 -2.843 -5.256 1.00 0.00 C ATOM 345 CG GLN A 24 1.358 -3.499 -4.258 1.00 0.00 C ATOM 346 CD GLN A 24 1.977 -4.775 -4.795 1.00 0.00 C ATOM 347 OE1 GLN A 24 1.382 -5.850 -4.711 1.00 0.00 O ATOM 348 NE2 GLN A 24 3.176 -4.662 -5.351 1.00 0.00 N ATOM 0 H GLN A 24 0.163 -2.217 -2.849 1.00 0.00 H new ATOM 0 HA GLN A 24 0.466 -0.695 -5.167 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -0.405 -3.529 -5.466 1.00 0.00 H new ATOM 0 HB3 GLN A 24 0.951 -2.689 -6.193 1.00 0.00 H new ATOM 0 HG2 GLN A 24 2.150 -2.797 -3.996 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.813 -3.722 -3.341 1.00 0.00 H new ATOM 0 HE21 GLN A 24 3.632 -3.751 -5.399 1.00 0.00 H new ATOM 0 HE22 GLN A 24 3.642 -5.486 -5.731 1.00 0.00 H new ATOM 357 N LEU A 25 -2.508 -2.054 -4.758 1.00 0.00 N ATOM 358 CA LEU A 25 -3.899 -2.024 -5.185 1.00 0.00 C ATOM 359 C LEU A 25 -4.497 -0.622 -5.076 1.00 0.00 C ATOM 360 O LEU A 25 -5.530 -0.333 -5.679 1.00 0.00 O ATOM 361 CB LEU A 25 -4.728 -3.007 -4.356 1.00 0.00 C ATOM 362 CG LEU A 25 -5.796 -3.777 -5.140 1.00 0.00 C ATOM 363 CD1 LEU A 25 -5.523 -5.273 -5.093 1.00 0.00 C ATOM 364 CD2 LEU A 25 -7.184 -3.470 -4.597 1.00 0.00 C ATOM 0 H LEU A 25 -2.328 -2.666 -3.962 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.925 -2.318 -6.234 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.053 -3.725 -3.890 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.216 -2.458 -3.550 1.00 0.00 H new ATOM 0 HG LEU A 25 -5.755 -3.454 -6.180 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -6.293 -5.801 -5.656 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.547 -5.479 -5.532 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.533 -5.612 -4.057 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -7.929 -4.026 -5.167 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -7.237 -3.762 -3.548 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -7.382 -2.402 -4.687 1.00 0.00 H new ATOM 376 N ARG A 26 -3.853 0.247 -4.302 1.00 0.00 N ATOM 377 CA ARG A 26 -4.345 1.609 -4.122 1.00 0.00 C ATOM 378 C ARG A 26 -3.345 2.653 -4.607 1.00 0.00 C ATOM 379 O ARG A 26 -3.616 3.852 -4.575 1.00 0.00 O ATOM 380 CB ARG A 26 -4.685 1.861 -2.658 1.00 0.00 C ATOM 381 CG ARG A 26 -5.466 0.726 -2.012 1.00 0.00 C ATOM 382 CD ARG A 26 -6.801 1.205 -1.462 1.00 0.00 C ATOM 383 NE ARG A 26 -7.721 1.593 -2.529 1.00 0.00 N ATOM 384 CZ ARG A 26 -8.762 2.403 -2.351 1.00 0.00 C ATOM 385 NH1 ARG A 26 -9.023 2.907 -1.150 1.00 0.00 N ATOM 386 NH2 ARG A 26 -9.548 2.707 -3.375 1.00 0.00 N ATOM 0 H ARG A 26 -2.995 0.034 -3.793 1.00 0.00 H new ATOM 0 HA ARG A 26 -5.245 1.706 -4.729 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.762 2.019 -2.101 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -5.265 2.781 -2.581 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -5.636 -0.062 -2.745 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -4.875 0.290 -1.206 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -7.252 0.414 -0.863 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -6.637 2.053 -0.798 1.00 0.00 H new ATOM 0 HE ARG A 26 -7.556 1.222 -3.464 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -8.424 2.674 -0.358 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -9.822 3.527 -1.020 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -9.355 2.320 -4.299 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -10.346 3.328 -3.239 1.00 0.00 H new ATOM 400 N CYS A 27 -2.200 2.187 -5.057 1.00 0.00 N ATOM 401 CA CYS A 27 -1.151 3.075 -5.561 1.00 0.00 C ATOM 402 C CYS A 27 -1.645 3.829 -6.801 1.00 0.00 C ATOM 403 O CYS A 27 -2.571 3.384 -7.478 1.00 0.00 O ATOM 404 CB CYS A 27 0.123 2.286 -5.899 1.00 0.00 C ATOM 405 SG CYS A 27 1.544 3.326 -6.371 1.00 0.00 S ATOM 0 H CYS A 27 -1.962 1.196 -5.088 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.911 3.794 -4.778 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.401 1.680 -5.037 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.096 1.597 -6.715 1.00 0.00 H new ATOM 410 N SER A 28 -1.013 4.961 -7.098 1.00 0.00 N ATOM 411 CA SER A 28 -1.362 5.774 -8.250 1.00 0.00 C ATOM 412 C SER A 28 -2.866 6.021 -8.346 1.00 0.00 C ATOM 413 O SER A 28 -3.407 6.219 -9.434 1.00 0.00 O ATOM 414 CB SER A 28 -0.835 5.102 -9.505 1.00 0.00 C ATOM 415 OG SER A 28 -0.444 6.057 -10.477 1.00 0.00 O ATOM 0 H SER A 28 -0.244 5.337 -6.544 1.00 0.00 H new ATOM 0 HA SER A 28 -0.899 6.754 -8.137 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.016 4.470 -9.251 1.00 0.00 H new ATOM 0 HB3 SER A 28 -1.604 4.451 -9.921 1.00 0.00 H new ATOM 0 HG SER A 28 -0.108 5.595 -11.273 1.00 0.00 H new ATOM 421 N SER A 29 -3.531 6.026 -7.195 1.00 0.00 N ATOM 422 CA SER A 29 -4.965 6.273 -7.137 1.00 0.00 C ATOM 423 C SER A 29 -5.411 6.539 -5.708 1.00 0.00 C ATOM 424 O SER A 29 -4.980 5.868 -4.775 1.00 0.00 O ATOM 425 CB SER A 29 -5.747 5.100 -7.700 1.00 0.00 C ATOM 426 OG SER A 29 -5.519 4.949 -9.089 1.00 0.00 O ATOM 0 H SER A 29 -3.096 5.861 -6.287 1.00 0.00 H new ATOM 0 HA SER A 29 -5.167 7.155 -7.745 1.00 0.00 H new ATOM 0 HB2 SER A 29 -5.460 4.186 -7.181 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.811 5.249 -7.518 1.00 0.00 H new ATOM 0 HG SER A 29 -5.087 5.756 -9.439 1.00 0.00 H new ATOM 432 N ASN A 30 -6.282 7.524 -5.553 1.00 0.00 N ATOM 433 CA ASN A 30 -6.805 7.903 -4.239 1.00 0.00 C ATOM 434 C ASN A 30 -5.700 8.444 -3.320 1.00 0.00 C ATOM 435 O ASN A 30 -5.953 8.736 -2.151 1.00 0.00 O ATOM 436 CB ASN A 30 -7.491 6.705 -3.579 1.00 0.00 C ATOM 437 CG ASN A 30 -9.002 6.775 -3.688 1.00 0.00 C ATOM 438 OD1 ASN A 30 -9.607 6.103 -4.522 1.00 0.00 O ATOM 439 ND2 ASN A 30 -9.617 7.592 -2.841 1.00 0.00 N ATOM 0 H ASN A 30 -6.647 8.083 -6.324 1.00 0.00 H new ATOM 0 HA ASN A 30 -7.532 8.701 -4.392 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -7.138 5.785 -4.045 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -7.206 6.660 -2.528 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -10.633 7.682 -2.865 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -9.074 8.130 -2.166 1.00 0.00 H new ATOM 446 N THR A 31 -4.482 8.576 -3.862 1.00 0.00 N ATOM 447 CA THR A 31 -3.322 9.083 -3.117 1.00 0.00 C ATOM 448 C THR A 31 -3.394 8.800 -1.612 1.00 0.00 C ATOM 449 O THR A 31 -3.299 9.722 -0.801 1.00 0.00 O ATOM 450 CB THR A 31 -3.174 10.587 -3.355 1.00 0.00 C ATOM 451 OG1 THR A 31 -2.003 11.085 -2.727 1.00 0.00 O ATOM 452 CG2 THR A 31 -4.353 11.392 -2.845 1.00 0.00 C ATOM 0 H THR A 31 -4.273 8.334 -4.831 1.00 0.00 H new ATOM 0 HA THR A 31 -2.450 8.549 -3.493 1.00 0.00 H new ATOM 0 HB THR A 31 -3.117 10.704 -4.437 1.00 0.00 H new ATOM 0 HG1 THR A 31 -2.044 10.900 -1.765 1.00 0.00 H new ATOM 0 HG21 THR A 31 -4.185 12.450 -3.045 1.00 0.00 H new ATOM 0 HG22 THR A 31 -5.262 11.067 -3.351 1.00 0.00 H new ATOM 0 HG23 THR A 31 -4.461 11.238 -1.771 1.00 0.00 H new ATOM 460 N PRO A 32 -3.589 7.529 -1.208 1.00 0.00 N ATOM 461 CA PRO A 32 -3.696 7.146 0.183 1.00 0.00 C ATOM 462 C PRO A 32 -2.487 6.364 0.732 1.00 0.00 C ATOM 463 O PRO A 32 -2.637 5.624 1.704 1.00 0.00 O ATOM 464 CB PRO A 32 -4.910 6.223 0.113 1.00 0.00 C ATOM 465 CG PRO A 32 -4.803 5.549 -1.233 1.00 0.00 C ATOM 466 CD PRO A 32 -3.770 6.348 -2.048 1.00 0.00 C ATOM 0 HA PRO A 32 -3.760 8.009 0.846 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -4.900 5.494 0.923 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -5.840 6.785 0.202 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -4.489 4.511 -1.122 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -5.769 5.538 -1.738 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -2.840 5.796 -2.186 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -4.139 6.603 -3.041 1.00 0.00 H new ATOM 474 N PRO A 33 -1.279 6.486 0.140 1.00 0.00 N ATOM 475 CA PRO A 33 -0.108 5.754 0.612 1.00 0.00 C ATOM 476 C PRO A 33 0.734 6.536 1.602 1.00 0.00 C ATOM 477 O PRO A 33 1.795 7.056 1.258 1.00 0.00 O ATOM 478 CB PRO A 33 0.662 5.538 -0.681 1.00 0.00 C ATOM 479 CG PRO A 33 0.436 6.805 -1.440 1.00 0.00 C ATOM 480 CD PRO A 33 -0.934 7.311 -1.035 1.00 0.00 C ATOM 0 HA PRO A 33 -0.377 4.846 1.153 1.00 0.00 H new ATOM 0 HB2 PRO A 33 1.722 5.367 -0.493 1.00 0.00 H new ATOM 0 HB3 PRO A 33 0.292 4.671 -1.228 1.00 0.00 H new ATOM 0 HG2 PRO A 33 1.206 7.540 -1.206 1.00 0.00 H new ATOM 0 HG3 PRO A 33 0.482 6.627 -2.514 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -0.912 8.372 -0.787 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -1.660 7.187 -1.838 1.00 0.00 H new ATOM 488 N LEU A 34 0.272 6.609 2.837 1.00 0.00 N ATOM 489 CA LEU A 34 1.022 7.325 3.862 1.00 0.00 C ATOM 490 C LEU A 34 2.255 6.528 4.286 1.00 0.00 C ATOM 491 O LEU A 34 3.367 7.057 4.266 1.00 0.00 O ATOM 492 CB LEU A 34 0.141 7.686 5.069 1.00 0.00 C ATOM 493 CG LEU A 34 -1.250 8.218 4.724 1.00 0.00 C ATOM 494 CD1 LEU A 34 -1.982 8.641 5.989 1.00 0.00 C ATOM 495 CD2 LEU A 34 -1.152 9.383 3.748 1.00 0.00 C ATOM 0 H LEU A 34 -0.602 6.191 3.155 1.00 0.00 H new ATOM 0 HA LEU A 34 1.361 8.265 3.427 1.00 0.00 H new ATOM 0 HB2 LEU A 34 0.029 6.800 5.694 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.661 8.435 5.667 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.817 7.419 4.246 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -2.971 9.018 5.728 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.084 7.784 6.654 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -1.416 9.425 6.492 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.152 9.748 3.515 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -0.569 10.186 4.198 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.665 9.050 2.832 1.00 0.00 H new ATOM 507 N THR A 35 2.082 5.252 4.628 1.00 0.00 N ATOM 508 CA THR A 35 3.208 4.425 4.998 1.00 0.00 C ATOM 509 C THR A 35 3.773 3.744 3.755 1.00 0.00 C ATOM 510 O THR A 35 4.669 2.906 3.852 1.00 0.00 O ATOM 511 CB THR A 35 2.787 3.375 6.026 1.00 0.00 C ATOM 512 OG1 THR A 35 3.891 2.571 6.401 1.00 0.00 O ATOM 513 CG2 THR A 35 1.696 2.452 5.528 1.00 0.00 C ATOM 0 H THR A 35 1.178 4.780 4.654 1.00 0.00 H new ATOM 0 HA THR A 35 3.977 5.055 5.445 1.00 0.00 H new ATOM 0 HB THR A 35 2.402 3.940 6.875 1.00 0.00 H new ATOM 0 HG1 THR A 35 4.500 2.476 5.639 1.00 0.00 H new ATOM 0 HG21 THR A 35 1.445 1.732 6.307 1.00 0.00 H new ATOM 0 HG22 THR A 35 0.811 3.037 5.276 1.00 0.00 H new ATOM 0 HG23 THR A 35 2.045 1.922 4.642 1.00 0.00 H new ATOM 521 N CYS A 36 3.238 4.103 2.580 1.00 0.00 N ATOM 522 CA CYS A 36 3.696 3.505 1.338 1.00 0.00 C ATOM 523 C CYS A 36 4.017 4.553 0.268 1.00 0.00 C ATOM 524 O CYS A 36 4.403 4.198 -0.842 1.00 0.00 O ATOM 525 CB CYS A 36 2.648 2.528 0.807 1.00 0.00 C ATOM 526 SG CYS A 36 2.919 0.798 1.314 1.00 0.00 S ATOM 0 H CYS A 36 2.498 4.796 2.473 1.00 0.00 H new ATOM 0 HA CYS A 36 4.620 2.972 1.561 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.664 2.846 1.150 1.00 0.00 H new ATOM 0 HB3 CYS A 36 2.638 2.579 -0.282 1.00 0.00 H new ATOM 531 N GLN A 37 3.862 5.838 0.592 1.00 0.00 N ATOM 532 CA GLN A 37 4.144 6.900 -0.375 1.00 0.00 C ATOM 533 C GLN A 37 5.493 6.674 -1.047 1.00 0.00 C ATOM 534 O GLN A 37 5.695 7.031 -2.208 1.00 0.00 O ATOM 535 CB GLN A 37 4.124 8.267 0.314 1.00 0.00 C ATOM 536 CG GLN A 37 3.291 9.311 -0.415 1.00 0.00 C ATOM 537 CD GLN A 37 3.708 10.730 -0.073 1.00 0.00 C ATOM 538 OE1 GLN A 37 4.668 11.258 -0.635 1.00 0.00 O ATOM 539 NE2 GLN A 37 2.988 11.353 0.852 1.00 0.00 N ATOM 0 H GLN A 37 3.547 6.166 1.505 1.00 0.00 H new ATOM 0 HA GLN A 37 3.368 6.878 -1.140 1.00 0.00 H new ATOM 0 HB2 GLN A 37 3.736 8.148 1.326 1.00 0.00 H new ATOM 0 HB3 GLN A 37 5.147 8.632 0.406 1.00 0.00 H new ATOM 0 HG2 GLN A 37 3.383 9.158 -1.490 1.00 0.00 H new ATOM 0 HG3 GLN A 37 2.240 9.174 -0.162 1.00 0.00 H new ATOM 0 HE21 GLN A 37 2.200 10.877 1.292 1.00 0.00 H new ATOM 0 HE22 GLN A 37 3.222 12.308 1.123 1.00 0.00 H new ATOM 548 N ARG A 38 6.400 6.064 -0.304 1.00 0.00 N ATOM 549 CA ARG A 38 7.736 5.762 -0.804 1.00 0.00 C ATOM 550 C ARG A 38 7.702 4.535 -1.710 1.00 0.00 C ATOM 551 O ARG A 38 8.385 4.481 -2.731 1.00 0.00 O ATOM 552 CB ARG A 38 8.712 5.548 0.362 1.00 0.00 C ATOM 553 CG ARG A 38 8.504 4.248 1.133 1.00 0.00 C ATOM 554 CD ARG A 38 7.295 4.325 2.057 1.00 0.00 C ATOM 555 NE ARG A 38 7.623 3.968 3.435 1.00 0.00 N ATOM 556 CZ ARG A 38 7.660 2.719 3.895 1.00 0.00 C ATOM 557 NH1 ARG A 38 7.491 1.696 3.069 1.00 0.00 N ATOM 558 NH2 ARG A 38 7.882 2.495 5.184 1.00 0.00 N ATOM 0 H ARG A 38 6.236 5.764 0.657 1.00 0.00 H new ATOM 0 HA ARG A 38 8.085 6.612 -1.391 1.00 0.00 H new ATOM 0 HB2 ARG A 38 9.731 5.566 -0.026 1.00 0.00 H new ATOM 0 HB3 ARG A 38 8.620 6.385 1.054 1.00 0.00 H new ATOM 0 HG2 ARG A 38 8.372 3.426 0.430 1.00 0.00 H new ATOM 0 HG3 ARG A 38 9.396 4.026 1.719 1.00 0.00 H new ATOM 0 HD2 ARG A 38 6.887 5.336 2.034 1.00 0.00 H new ATOM 0 HD3 ARG A 38 6.516 3.658 1.688 1.00 0.00 H new ATOM 0 HE ARG A 38 7.837 4.723 4.086 1.00 0.00 H new ATOM 0 HH11 ARG A 38 7.332 1.864 2.076 1.00 0.00 H new ATOM 0 HH12 ARG A 38 7.520 0.741 3.427 1.00 0.00 H new ATOM 0 HH21 ARG A 38 8.024 3.279 5.821 1.00 0.00 H new ATOM 0 HH22 ARG A 38 7.911 1.539 5.538 1.00 0.00 H new ATOM 572 N TYR A 39 6.897 3.550 -1.331 1.00 0.00 N ATOM 573 CA TYR A 39 6.773 2.325 -2.104 1.00 0.00 C ATOM 574 C TYR A 39 5.886 2.529 -3.322 1.00 0.00 C ATOM 575 O TYR A 39 6.179 2.025 -4.406 1.00 0.00 O ATOM 576 CB TYR A 39 6.207 1.201 -1.234 1.00 0.00 C ATOM 577 CG TYR A 39 6.223 -0.146 -1.914 1.00 0.00 C ATOM 578 CD1 TYR A 39 5.297 -0.457 -2.902 1.00 0.00 C ATOM 579 CD2 TYR A 39 7.175 -1.102 -1.582 1.00 0.00 C ATOM 580 CE1 TYR A 39 5.315 -1.683 -3.537 1.00 0.00 C ATOM 581 CE2 TYR A 39 7.202 -2.331 -2.214 1.00 0.00 C ATOM 582 CZ TYR A 39 6.270 -2.617 -3.191 1.00 0.00 C ATOM 583 OH TYR A 39 6.296 -3.841 -3.822 1.00 0.00 O ATOM 0 H TYR A 39 6.320 3.578 -0.490 1.00 0.00 H new ATOM 0 HA TYR A 39 7.769 2.047 -2.448 1.00 0.00 H new ATOM 0 HB2 TYR A 39 6.783 1.141 -0.310 1.00 0.00 H new ATOM 0 HB3 TYR A 39 5.182 1.447 -0.955 1.00 0.00 H new ATOM 0 HD1 TYR A 39 4.550 0.273 -3.178 1.00 0.00 H new ATOM 0 HD2 TYR A 39 7.906 -0.881 -0.818 1.00 0.00 H new ATOM 0 HE1 TYR A 39 4.585 -1.910 -4.300 1.00 0.00 H new ATOM 0 HE2 TYR A 39 7.948 -3.064 -1.945 1.00 0.00 H new ATOM 0 HH TYR A 39 7.031 -4.380 -3.461 1.00 0.00 H new ATOM 593 N CYS A 40 4.805 3.276 -3.141 1.00 0.00 N ATOM 594 CA CYS A 40 3.882 3.544 -4.233 1.00 0.00 C ATOM 595 C CYS A 40 4.588 4.324 -5.335 1.00 0.00 C ATOM 596 O CYS A 40 4.397 4.047 -6.519 1.00 0.00 O ATOM 597 CB CYS A 40 2.644 4.302 -3.728 1.00 0.00 C ATOM 598 SG CYS A 40 1.520 4.857 -5.040 1.00 0.00 S ATOM 0 H CYS A 40 4.547 3.705 -2.252 1.00 0.00 H new ATOM 0 HA CYS A 40 3.543 2.593 -4.645 1.00 0.00 H new ATOM 0 HB2 CYS A 40 2.093 3.658 -3.042 1.00 0.00 H new ATOM 0 HB3 CYS A 40 2.972 5.170 -3.156 1.00 0.00 H new ATOM 603 N ASN A 41 5.421 5.280 -4.946 1.00 0.00 N ATOM 604 CA ASN A 41 6.160 6.062 -5.918 1.00 0.00 C ATOM 605 C ASN A 41 7.319 5.245 -6.483 1.00 0.00 C ATOM 606 O ASN A 41 7.909 5.602 -7.503 1.00 0.00 O ATOM 607 CB ASN A 41 6.650 7.385 -5.303 1.00 0.00 C ATOM 608 CG ASN A 41 8.141 7.395 -5.009 1.00 0.00 C ATOM 609 OD1 ASN A 41 8.867 8.288 -5.451 1.00 0.00 O ATOM 610 ND2 ASN A 41 8.604 6.401 -4.263 1.00 0.00 N ATOM 0 H ASN A 41 5.599 5.528 -3.973 1.00 0.00 H new ATOM 0 HA ASN A 41 5.492 6.315 -6.741 1.00 0.00 H new ATOM 0 HB2 ASN A 41 6.415 8.203 -5.984 1.00 0.00 H new ATOM 0 HB3 ASN A 41 6.103 7.573 -4.379 1.00 0.00 H new ATOM 0 HD21 ASN A 41 9.597 6.355 -4.034 1.00 0.00 H new ATOM 0 HD22 ASN A 41 7.967 5.683 -3.918 1.00 0.00 H new ATOM 617 N ALA A 42 7.622 4.138 -5.818 1.00 0.00 N ATOM 618 CA ALA A 42 8.692 3.252 -6.256 1.00 0.00 C ATOM 619 C ALA A 42 8.134 1.892 -6.645 1.00 0.00 C ATOM 620 O ALA A 42 8.829 0.877 -6.580 1.00 0.00 O ATOM 621 CB ALA A 42 9.754 3.114 -5.171 1.00 0.00 C ATOM 0 H ALA A 42 7.141 3.832 -4.972 1.00 0.00 H new ATOM 0 HA ALA A 42 9.163 3.690 -7.136 1.00 0.00 H new ATOM 0 HB1 ALA A 42 10.544 2.448 -5.518 1.00 0.00 H new ATOM 0 HB2 ALA A 42 10.177 4.094 -4.949 1.00 0.00 H new ATOM 0 HB3 ALA A 42 9.302 2.701 -4.269 1.00 0.00 H new ATOM 627 N SER A 43 6.870 1.884 -7.052 1.00 0.00 N ATOM 628 CA SER A 43 6.201 0.656 -7.459 1.00 0.00 C ATOM 629 C SER A 43 5.264 0.887 -8.649 1.00 0.00 C ATOM 630 O SER A 43 5.004 -0.033 -9.426 1.00 0.00 O ATOM 631 CB SER A 43 5.422 0.060 -6.287 1.00 0.00 C ATOM 632 OG SER A 43 4.966 -1.248 -6.591 1.00 0.00 O ATOM 0 H SER A 43 6.286 2.719 -7.109 1.00 0.00 H new ATOM 0 HA SER A 43 6.972 -0.048 -7.773 1.00 0.00 H new ATOM 0 HB2 SER A 43 6.057 0.031 -5.401 1.00 0.00 H new ATOM 0 HB3 SER A 43 4.572 0.699 -6.049 1.00 0.00 H new ATOM 0 HG SER A 43 4.059 -1.368 -6.239 1.00 0.00 H new ATOM 638 N VAL A 44 4.762 2.113 -8.798 1.00 0.00 N ATOM 639 CA VAL A 44 3.869 2.440 -9.901 1.00 0.00 C ATOM 640 C VAL A 44 4.145 3.845 -10.417 1.00 0.00 C ATOM 641 O VAL A 44 3.268 4.706 -10.388 1.00 0.00 O ATOM 642 CB VAL A 44 2.384 2.342 -9.503 1.00 0.00 C ATOM 643 CG1 VAL A 44 1.495 2.453 -10.733 1.00 0.00 C ATOM 644 CG2 VAL A 44 2.105 1.052 -8.748 1.00 0.00 C ATOM 0 H VAL A 44 4.960 2.891 -8.169 1.00 0.00 H new ATOM 0 HA VAL A 44 4.065 1.706 -10.683 1.00 0.00 H new ATOM 0 HB VAL A 44 2.155 3.174 -8.837 1.00 0.00 H new ATOM 0 HG11 VAL A 44 0.449 2.382 -10.434 1.00 0.00 H new ATOM 0 HG12 VAL A 44 1.668 3.412 -11.222 1.00 0.00 H new ATOM 0 HG13 VAL A 44 1.730 1.645 -11.426 1.00 0.00 H new ATOM 0 HG21 VAL A 44 1.050 1.009 -8.479 1.00 0.00 H new ATOM 0 HG22 VAL A 44 2.354 0.199 -9.380 1.00 0.00 H new ATOM 0 HG23 VAL A 44 2.711 1.022 -7.843 1.00 0.00 H new