USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 232 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 19 SER OG : rot 130:sc=-0.00772 USER MOD Set 1.2: A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.0607 X(o=-0.061,f=-0.34) USER MOD Single : A 15 GLN : amide:sc=-0.00468 X(o=-0.0047,f=-0.25) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ -156:sc= -0.126 (180deg=-0.517) USER MOD Single : A 25 SER OG : rot 180:sc= -0.101 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 147:sc= 0.827 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 16 N CYS A 2 3.648 -1.607 -0.067 1.00 0.00 N ATOM 17 CA CYS A 2 4.395 -2.857 -0.142 1.00 0.00 C ATOM 18 C CYS A 2 4.074 -3.755 1.050 1.00 0.00 C ATOM 19 O CYS A 2 3.725 -3.273 2.128 1.00 0.00 O ATOM 20 CB CYS A 2 5.898 -2.575 -0.192 1.00 0.00 C ATOM 21 SG CYS A 2 6.459 -1.321 1.004 1.00 0.00 S ATOM 0 HA CYS A 2 4.099 -3.374 -1.054 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.438 -3.504 -0.008 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.162 -2.247 -1.197 1.00 0.00 H new ATOM 26 N LEU A 3 4.195 -5.062 0.848 1.00 0.00 N ATOM 27 CA LEU A 3 3.919 -6.028 1.905 1.00 0.00 C ATOM 28 C LEU A 3 4.877 -5.842 3.077 1.00 0.00 C ATOM 29 O LEU A 3 5.974 -6.398 3.088 1.00 0.00 O ATOM 30 CB LEU A 3 4.031 -7.454 1.362 1.00 0.00 C ATOM 31 CG LEU A 3 5.262 -7.751 0.505 1.00 0.00 C ATOM 32 CD1 LEU A 3 6.251 -8.615 1.272 1.00 0.00 C ATOM 33 CD2 LEU A 3 4.856 -8.429 -0.795 1.00 0.00 C ATOM 0 H LEU A 3 4.482 -5.477 -0.038 1.00 0.00 H new ATOM 0 HA LEU A 3 2.902 -5.859 2.260 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.025 -8.144 2.206 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.141 -7.667 0.770 1.00 0.00 H new ATOM 0 HG LEU A 3 5.748 -6.806 0.263 1.00 0.00 H new ATOM 0 HD11 LEU A 3 7.120 -8.816 0.646 1.00 0.00 H new ATOM 0 HD12 LEU A 3 6.567 -8.092 2.175 1.00 0.00 H new ATOM 0 HD13 LEU A 3 5.775 -9.557 1.546 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.745 -8.633 -1.392 1.00 0.00 H new ATOM 0 HD22 LEU A 3 4.346 -9.366 -0.573 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.186 -7.775 -1.353 1.00 0.00 H new ATOM 45 N GLU A 4 4.452 -5.057 4.063 1.00 0.00 N ATOM 46 CA GLU A 4 5.272 -4.799 5.241 1.00 0.00 C ATOM 47 C GLU A 4 4.986 -5.821 6.338 1.00 0.00 C ATOM 48 O GLU A 4 5.459 -6.956 6.282 1.00 0.00 O ATOM 49 CB GLU A 4 5.019 -3.385 5.766 1.00 0.00 C ATOM 50 CG GLU A 4 5.636 -2.296 4.905 1.00 0.00 C ATOM 51 CD GLU A 4 5.069 -0.922 5.207 1.00 0.00 C ATOM 52 OE1 GLU A 4 4.041 -0.847 5.912 1.00 0.00 O ATOM 53 OE2 GLU A 4 5.653 0.077 4.738 1.00 0.00 O ATOM 0 H GLU A 4 3.546 -4.589 4.069 1.00 0.00 H new ATOM 0 HA GLU A 4 6.319 -4.888 4.950 1.00 0.00 H new ATOM 0 HB2 GLU A 4 3.944 -3.218 5.832 1.00 0.00 H new ATOM 0 HB3 GLU A 4 5.417 -3.306 6.778 1.00 0.00 H new ATOM 0 HG2 GLU A 4 6.715 -2.282 5.061 1.00 0.00 H new ATOM 0 HG3 GLU A 4 5.469 -2.531 3.854 1.00 0.00 H new ATOM 60 N ILE A 5 4.209 -5.408 7.333 1.00 0.00 N ATOM 61 CA ILE A 5 3.858 -6.286 8.443 1.00 0.00 C ATOM 62 C ILE A 5 2.575 -7.056 8.151 1.00 0.00 C ATOM 63 O ILE A 5 1.632 -6.515 7.573 1.00 0.00 O ATOM 64 CB ILE A 5 3.683 -5.496 9.753 1.00 0.00 C ATOM 65 CG1 ILE A 5 3.590 -6.452 10.943 1.00 0.00 C ATOM 66 CG2 ILE A 5 2.446 -4.613 9.677 1.00 0.00 C ATOM 67 CD1 ILE A 5 4.895 -6.615 11.691 1.00 0.00 C ATOM 0 H ILE A 5 3.810 -4.471 7.394 1.00 0.00 H new ATOM 0 HA ILE A 5 4.682 -6.990 8.561 1.00 0.00 H new ATOM 0 HB ILE A 5 4.554 -4.856 9.894 1.00 0.00 H new ATOM 0 HG12 ILE A 5 2.828 -6.088 11.633 1.00 0.00 H new ATOM 0 HG13 ILE A 5 3.259 -7.428 10.589 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.335 -4.061 10.610 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.550 -3.911 8.850 1.00 0.00 H new ATOM 0 HG23 ILE A 5 1.565 -5.234 9.516 1.00 0.00 H new ATOM 0 HD11 ILE A 5 4.754 -7.307 12.522 1.00 0.00 H new ATOM 0 HD12 ILE A 5 5.655 -7.009 11.016 1.00 0.00 H new ATOM 0 HD13 ILE A 5 5.217 -5.647 12.075 1.00 0.00 H new ATOM 79 N PHE A 6 2.545 -8.321 8.555 1.00 0.00 N ATOM 80 CA PHE A 6 1.377 -9.166 8.338 1.00 0.00 C ATOM 81 C PHE A 6 1.001 -9.205 6.860 1.00 0.00 C ATOM 82 O PHE A 6 -0.116 -9.579 6.501 1.00 0.00 O ATOM 83 CB PHE A 6 0.193 -8.658 9.164 1.00 0.00 C ATOM 84 CG PHE A 6 0.472 -8.598 10.638 1.00 0.00 C ATOM 85 CD1 PHE A 6 0.684 -9.758 11.365 1.00 0.00 C ATOM 86 CD2 PHE A 6 0.523 -7.380 11.298 1.00 0.00 C ATOM 87 CE1 PHE A 6 0.942 -9.706 12.722 1.00 0.00 C ATOM 88 CE2 PHE A 6 0.781 -7.322 12.655 1.00 0.00 C ATOM 89 CZ PHE A 6 0.989 -8.486 13.368 1.00 0.00 C ATOM 0 H PHE A 6 3.317 -8.784 9.035 1.00 0.00 H new ATOM 0 HA PHE A 6 1.627 -10.178 8.658 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.084 -7.663 8.814 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -0.665 -9.307 8.991 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.647 -10.715 10.865 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.359 -6.466 10.746 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.107 -10.618 13.276 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.820 -6.367 13.157 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.188 -8.443 14.429 1.00 0.00 H new ATOM 99 N LYS A 7 1.941 -8.814 6.006 1.00 0.00 N ATOM 100 CA LYS A 7 1.711 -8.804 4.566 1.00 0.00 C ATOM 101 C LYS A 7 2.349 -10.022 3.905 1.00 0.00 C ATOM 102 O LYS A 7 3.521 -10.319 4.130 1.00 0.00 O ATOM 103 CB LYS A 7 2.274 -7.522 3.949 1.00 0.00 C ATOM 104 CG LYS A 7 1.738 -6.252 4.588 1.00 0.00 C ATOM 105 CD LYS A 7 0.273 -6.394 4.966 1.00 0.00 C ATOM 106 CE LYS A 7 -0.336 -5.054 5.349 1.00 0.00 C ATOM 107 NZ LYS A 7 -1.517 -5.216 6.240 1.00 0.00 N ATOM 0 H LYS A 7 2.870 -8.500 6.286 1.00 0.00 H new ATOM 0 HA LYS A 7 0.635 -8.841 4.394 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.360 -7.533 4.038 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.041 -7.509 2.884 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.323 -6.016 5.477 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.857 -5.417 3.897 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.280 -6.820 4.129 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.177 -7.090 5.799 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.415 -4.443 5.850 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.632 -4.519 4.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.903 -4.280 6.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.245 -5.777 5.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.229 -5.704 7.112 1.00 0.00 H new ATOM 121 N ALA A 8 1.569 -10.721 3.087 1.00 0.00 N ATOM 122 CA ALA A 8 2.059 -11.904 2.391 1.00 0.00 C ATOM 123 C ALA A 8 3.183 -11.546 1.425 1.00 0.00 C ATOM 124 O ALA A 8 3.141 -10.508 0.765 1.00 0.00 O ATOM 125 CB ALA A 8 0.920 -12.589 1.649 1.00 0.00 C ATOM 0 H ALA A 8 0.596 -10.488 2.890 1.00 0.00 H new ATOM 0 HA ALA A 8 2.460 -12.593 3.134 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.300 -13.471 1.134 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.150 -12.888 2.360 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.493 -11.899 0.921 1.00 0.00 H new ATOM 131 N CYS A 9 4.188 -12.412 1.347 1.00 0.00 N ATOM 132 CA CYS A 9 5.325 -12.187 0.462 1.00 0.00 C ATOM 133 C CYS A 9 5.374 -13.242 -0.639 1.00 0.00 C ATOM 134 O CYS A 9 5.063 -14.410 -0.408 1.00 0.00 O ATOM 135 CB CYS A 9 6.630 -12.206 1.260 1.00 0.00 C ATOM 136 SG CYS A 9 6.958 -13.783 2.112 1.00 0.00 S ATOM 0 H CYS A 9 4.238 -13.276 1.886 1.00 0.00 H new ATOM 0 HA CYS A 9 5.205 -11.208 -0.002 1.00 0.00 H new ATOM 0 HB2 CYS A 9 7.459 -11.990 0.586 1.00 0.00 H new ATOM 0 HB3 CYS A 9 6.603 -11.405 1.999 1.00 0.00 H new ATOM 141 N ASN A 10 5.767 -12.821 -1.837 1.00 0.00 N ATOM 142 CA ASN A 10 5.857 -13.730 -2.975 1.00 0.00 C ATOM 143 C ASN A 10 7.021 -14.701 -2.805 1.00 0.00 C ATOM 144 O ASN A 10 8.039 -14.387 -2.187 1.00 0.00 O ATOM 145 CB ASN A 10 6.024 -12.938 -4.273 1.00 0.00 C ATOM 146 CG ASN A 10 4.924 -13.232 -5.275 1.00 0.00 C ATOM 147 OD1 ASN A 10 3.752 -13.342 -4.913 1.00 0.00 O ATOM 148 ND2 ASN A 10 5.297 -13.361 -6.543 1.00 0.00 N ATOM 0 H ASN A 10 6.028 -11.857 -2.045 1.00 0.00 H new ATOM 0 HA ASN A 10 4.932 -14.305 -3.024 1.00 0.00 H new ATOM 0 HB2 ASN A 10 6.030 -11.872 -4.047 1.00 0.00 H new ATOM 0 HB3 ASN A 10 6.990 -13.175 -4.718 1.00 0.00 H new ATOM 0 HD21 ASN A 10 4.601 -13.559 -7.262 1.00 0.00 H new ATOM 0 HD22 ASN A 10 6.280 -13.262 -6.798 1.00 0.00 H new ATOM 206 N GLN A 15 11.639 -10.789 -0.547 1.00 0.00 N ATOM 207 CA GLN A 15 12.300 -9.592 -0.041 1.00 0.00 C ATOM 208 C GLN A 15 11.283 -8.602 0.515 1.00 0.00 C ATOM 209 O GLN A 15 10.724 -7.789 -0.222 1.00 0.00 O ATOM 210 CB GLN A 15 13.120 -8.930 -1.150 1.00 0.00 C ATOM 211 CG GLN A 15 14.003 -7.794 -0.659 1.00 0.00 C ATOM 212 CD GLN A 15 15.288 -8.287 -0.024 1.00 0.00 C ATOM 213 OE1 GLN A 15 16.004 -9.106 -0.600 1.00 0.00 O ATOM 214 NE2 GLN A 15 15.589 -7.788 1.170 1.00 0.00 N ATOM 0 HA GLN A 15 12.968 -9.890 0.767 1.00 0.00 H new ATOM 0 HB2 GLN A 15 13.745 -9.684 -1.628 1.00 0.00 H new ATOM 0 HB3 GLN A 15 12.442 -8.548 -1.913 1.00 0.00 H new ATOM 0 HG2 GLN A 15 14.244 -7.138 -1.496 1.00 0.00 H new ATOM 0 HG3 GLN A 15 13.450 -7.196 0.066 1.00 0.00 H new ATOM 0 HE21 GLN A 15 14.967 -7.111 1.611 1.00 0.00 H new ATOM 0 HE22 GLN A 15 16.442 -8.082 1.645 1.00 0.00 H new ATOM 223 N CYS A 16 11.046 -8.675 1.821 1.00 0.00 N ATOM 224 CA CYS A 16 10.095 -7.786 2.477 1.00 0.00 C ATOM 225 C CYS A 16 10.511 -6.328 2.313 1.00 0.00 C ATOM 226 O CYS A 16 11.699 -6.017 2.214 1.00 0.00 O ATOM 227 CB CYS A 16 9.983 -8.132 3.963 1.00 0.00 C ATOM 228 SG CYS A 16 8.310 -7.921 4.652 1.00 0.00 S ATOM 0 H CYS A 16 11.500 -9.341 2.446 1.00 0.00 H new ATOM 0 HA CYS A 16 9.122 -7.923 2.005 1.00 0.00 H new ATOM 0 HB2 CYS A 16 10.297 -9.166 4.109 1.00 0.00 H new ATOM 0 HB3 CYS A 16 10.677 -7.506 4.524 1.00 0.00 H new ATOM 233 N CYS A 17 9.526 -5.436 2.285 1.00 0.00 N ATOM 234 CA CYS A 17 9.788 -4.010 2.133 1.00 0.00 C ATOM 235 C CYS A 17 10.851 -3.544 3.124 1.00 0.00 C ATOM 236 O CYS A 17 10.980 -4.094 4.218 1.00 0.00 O ATOM 237 CB CYS A 17 8.500 -3.209 2.334 1.00 0.00 C ATOM 238 SG CYS A 17 8.422 -1.670 1.363 1.00 0.00 S ATOM 0 H CYS A 17 8.538 -5.676 2.366 1.00 0.00 H new ATOM 0 HA CYS A 17 10.159 -3.839 1.122 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.649 -3.837 2.069 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.398 -2.964 3.391 1.00 0.00 H new ATOM 243 N LYS A 18 11.610 -2.526 2.734 1.00 0.00 N ATOM 244 CA LYS A 18 12.660 -1.982 3.587 1.00 0.00 C ATOM 245 C LYS A 18 12.070 -1.096 4.679 1.00 0.00 C ATOM 246 O LYS A 18 12.791 -0.598 5.544 1.00 0.00 O ATOM 247 CB LYS A 18 13.661 -1.182 2.751 1.00 0.00 C ATOM 248 CG LYS A 18 14.307 -1.989 1.637 1.00 0.00 C ATOM 249 CD LYS A 18 15.201 -3.086 2.190 1.00 0.00 C ATOM 250 CE LYS A 18 16.472 -2.514 2.801 1.00 0.00 C ATOM 251 NZ LYS A 18 17.583 -3.506 2.798 1.00 0.00 N ATOM 0 H LYS A 18 11.517 -2.060 1.831 1.00 0.00 H new ATOM 0 HA LYS A 18 13.177 -2.816 4.061 1.00 0.00 H new ATOM 0 HB2 LYS A 18 13.153 -0.321 2.317 1.00 0.00 H new ATOM 0 HB3 LYS A 18 14.441 -0.794 3.406 1.00 0.00 H new ATOM 0 HG2 LYS A 18 13.532 -2.431 1.010 1.00 0.00 H new ATOM 0 HG3 LYS A 18 14.893 -1.327 1.000 1.00 0.00 H new ATOM 0 HD2 LYS A 18 14.657 -3.654 2.944 1.00 0.00 H new ATOM 0 HD3 LYS A 18 15.461 -3.782 1.392 1.00 0.00 H new ATOM 0 HE2 LYS A 18 16.775 -1.627 2.245 1.00 0.00 H new ATOM 0 HE3 LYS A 18 16.272 -2.196 3.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 18.431 -3.079 3.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 17.304 -4.342 3.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 17.791 -3.791 1.820 1.00 0.00 H new ATOM 265 N SER A 19 10.756 -0.904 4.634 1.00 0.00 N ATOM 266 CA SER A 19 10.069 -0.076 5.618 1.00 0.00 C ATOM 267 C SER A 19 10.268 -0.629 7.026 1.00 0.00 C ATOM 268 O SER A 19 10.103 0.085 8.015 1.00 0.00 O ATOM 269 CB SER A 19 8.576 0.005 5.295 1.00 0.00 C ATOM 270 OG SER A 19 7.811 0.209 6.470 1.00 0.00 O ATOM 0 H SER A 19 10.145 -1.311 3.926 1.00 0.00 H new ATOM 0 HA SER A 19 10.496 0.926 5.576 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.396 0.820 4.594 1.00 0.00 H new ATOM 0 HB3 SER A 19 8.256 -0.914 4.804 1.00 0.00 H new ATOM 0 HG SER A 19 7.194 0.958 6.333 1.00 0.00 H new ATOM 276 N SER A 20 10.622 -1.908 7.108 1.00 0.00 N ATOM 277 CA SER A 20 10.839 -2.560 8.394 1.00 0.00 C ATOM 278 C SER A 20 11.617 -3.861 8.220 1.00 0.00 C ATOM 279 O SER A 20 11.486 -4.545 7.205 1.00 0.00 O ATOM 280 CB SER A 20 9.501 -2.841 9.080 1.00 0.00 C ATOM 281 OG SER A 20 8.459 -2.974 8.129 1.00 0.00 O ATOM 0 H SER A 20 10.765 -2.513 6.299 1.00 0.00 H new ATOM 0 HA SER A 20 11.426 -1.887 9.019 1.00 0.00 H new ATOM 0 HB2 SER A 20 9.576 -3.753 9.672 1.00 0.00 H new ATOM 0 HB3 SER A 20 9.266 -2.032 9.771 1.00 0.00 H new ATOM 0 HG SER A 20 7.615 -3.155 8.592 1.00 0.00 H new ATOM 287 N LYS A 21 12.429 -4.196 9.217 1.00 0.00 N ATOM 288 CA LYS A 21 13.228 -5.414 9.177 1.00 0.00 C ATOM 289 C LYS A 21 12.367 -6.640 9.464 1.00 0.00 C ATOM 290 O LYS A 21 12.529 -7.298 10.492 1.00 0.00 O ATOM 291 CB LYS A 21 14.371 -5.332 10.191 1.00 0.00 C ATOM 292 CG LYS A 21 15.567 -6.197 9.832 1.00 0.00 C ATOM 293 CD LYS A 21 16.654 -5.388 9.145 1.00 0.00 C ATOM 294 CE LYS A 21 16.496 -5.413 7.632 1.00 0.00 C ATOM 295 NZ LYS A 21 16.696 -6.780 7.076 1.00 0.00 N ATOM 0 H LYS A 21 12.551 -3.640 10.063 1.00 0.00 H new ATOM 0 HA LYS A 21 13.645 -5.512 8.175 1.00 0.00 H new ATOM 0 HB2 LYS A 21 14.696 -4.295 10.276 1.00 0.00 H new ATOM 0 HB3 LYS A 21 13.998 -5.631 11.171 1.00 0.00 H new ATOM 0 HG2 LYS A 21 15.969 -6.656 10.735 1.00 0.00 H new ATOM 0 HG3 LYS A 21 15.247 -7.008 9.178 1.00 0.00 H new ATOM 0 HD2 LYS A 21 16.620 -4.357 9.498 1.00 0.00 H new ATOM 0 HD3 LYS A 21 17.632 -5.786 9.416 1.00 0.00 H new ATOM 0 HE2 LYS A 21 15.502 -5.054 7.365 1.00 0.00 H new ATOM 0 HE3 LYS A 21 17.214 -4.729 7.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 16.984 -6.711 6.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 17.437 -7.270 7.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 15.807 -7.316 7.143 1.00 0.00 H new ATOM 309 N LEU A 22 11.453 -6.942 8.549 1.00 0.00 N ATOM 310 CA LEU A 22 10.566 -8.090 8.703 1.00 0.00 C ATOM 311 C LEU A 22 11.048 -9.267 7.860 1.00 0.00 C ATOM 312 O LEU A 22 11.661 -9.081 6.809 1.00 0.00 O ATOM 313 CB LEU A 22 9.138 -7.714 8.304 1.00 0.00 C ATOM 314 CG LEU A 22 8.487 -6.596 9.119 1.00 0.00 C ATOM 315 CD1 LEU A 22 7.135 -6.223 8.529 1.00 0.00 C ATOM 316 CD2 LEU A 22 8.338 -7.014 10.574 1.00 0.00 C ATOM 0 H LEU A 22 11.306 -6.408 7.692 1.00 0.00 H new ATOM 0 HA LEU A 22 10.577 -8.388 9.751 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.141 -7.418 7.255 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.514 -8.604 8.382 1.00 0.00 H new ATOM 0 HG LEU A 22 9.133 -5.719 9.078 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.687 -5.426 9.122 1.00 0.00 H new ATOM 0 HD12 LEU A 22 7.268 -5.881 7.503 1.00 0.00 H new ATOM 0 HD13 LEU A 22 6.481 -7.095 8.539 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.873 -6.206 11.139 1.00 0.00 H new ATOM 0 HD22 LEU A 22 7.713 -7.905 10.634 1.00 0.00 H new ATOM 0 HD23 LEU A 22 9.321 -7.231 10.993 1.00 0.00 H new ATOM 328 N VAL A 23 10.765 -10.478 8.327 1.00 0.00 N ATOM 329 CA VAL A 23 11.166 -11.686 7.615 1.00 0.00 C ATOM 330 C VAL A 23 9.982 -12.626 7.417 1.00 0.00 C ATOM 331 O VAL A 23 9.082 -12.694 8.255 1.00 0.00 O ATOM 332 CB VAL A 23 12.283 -12.435 8.366 1.00 0.00 C ATOM 333 CG1 VAL A 23 13.610 -11.707 8.214 1.00 0.00 C ATOM 334 CG2 VAL A 23 11.920 -12.598 9.834 1.00 0.00 C ATOM 0 H VAL A 23 10.259 -10.649 9.196 1.00 0.00 H new ATOM 0 HA VAL A 23 11.542 -11.370 6.642 1.00 0.00 H new ATOM 0 HB VAL A 23 12.389 -13.428 7.929 1.00 0.00 H new ATOM 0 HG11 VAL A 23 14.387 -12.251 8.751 1.00 0.00 H new ATOM 0 HG12 VAL A 23 13.873 -11.647 7.158 1.00 0.00 H new ATOM 0 HG13 VAL A 23 13.522 -10.701 8.624 1.00 0.00 H new ATOM 0 HG21 VAL A 23 12.720 -13.129 10.350 1.00 0.00 H new ATOM 0 HG22 VAL A 23 11.786 -11.616 10.287 1.00 0.00 H new ATOM 0 HG23 VAL A 23 10.994 -13.166 9.919 1.00 0.00 H new ATOM 344 N CYS A 24 9.989 -13.351 6.304 1.00 0.00 N ATOM 345 CA CYS A 24 8.917 -14.289 5.994 1.00 0.00 C ATOM 346 C CYS A 24 9.471 -15.556 5.350 1.00 0.00 C ATOM 347 O CYS A 24 8.727 -16.348 4.772 1.00 0.00 O ATOM 348 CB CYS A 24 7.893 -13.636 5.063 1.00 0.00 C ATOM 349 SG CYS A 24 8.480 -13.411 3.354 1.00 0.00 S ATOM 0 H CYS A 24 10.726 -13.307 5.601 1.00 0.00 H new ATOM 0 HA CYS A 24 8.427 -14.563 6.928 1.00 0.00 H new ATOM 0 HB2 CYS A 24 6.990 -14.246 5.048 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.614 -12.664 5.471 1.00 0.00 H new ATOM 354 N SER A 25 10.784 -15.740 5.453 1.00 0.00 N ATOM 355 CA SER A 25 11.439 -16.909 4.878 1.00 0.00 C ATOM 356 C SER A 25 10.850 -18.197 5.445 1.00 0.00 C ATOM 357 O SER A 25 10.081 -18.888 4.777 1.00 0.00 O ATOM 358 CB SER A 25 12.944 -16.861 5.148 1.00 0.00 C ATOM 359 OG SER A 25 13.523 -18.150 5.044 1.00 0.00 O ATOM 0 H SER A 25 11.414 -15.095 5.929 1.00 0.00 H new ATOM 0 HA SER A 25 11.269 -16.896 3.801 1.00 0.00 H new ATOM 0 HB2 SER A 25 13.422 -16.186 4.438 1.00 0.00 H new ATOM 0 HB3 SER A 25 13.125 -16.457 6.144 1.00 0.00 H new ATOM 0 HG SER A 25 14.485 -18.091 5.219 1.00 0.00 H new ATOM 365 N ARG A 26 11.218 -18.513 6.683 1.00 0.00 N ATOM 366 CA ARG A 26 10.728 -19.718 7.341 1.00 0.00 C ATOM 367 C ARG A 26 9.498 -19.411 8.190 1.00 0.00 C ATOM 368 O ARG A 26 8.724 -20.307 8.529 1.00 0.00 O ATOM 369 CB ARG A 26 11.824 -20.329 8.214 1.00 0.00 C ATOM 370 CG ARG A 26 13.198 -20.320 7.563 1.00 0.00 C ATOM 371 CD ARG A 26 14.271 -20.816 8.520 1.00 0.00 C ATOM 372 NE ARG A 26 15.469 -21.263 7.814 1.00 0.00 N ATOM 373 CZ ARG A 26 16.407 -20.439 7.363 1.00 0.00 C ATOM 374 NH1 ARG A 26 16.288 -19.131 7.544 1.00 0.00 N ATOM 375 NH2 ARG A 26 17.469 -20.922 6.730 1.00 0.00 N ATOM 0 H ARG A 26 11.853 -17.951 7.250 1.00 0.00 H new ATOM 0 HA ARG A 26 10.446 -20.435 6.570 1.00 0.00 H new ATOM 0 HB2 ARG A 26 11.874 -19.782 9.155 1.00 0.00 H new ATOM 0 HB3 ARG A 26 11.553 -21.357 8.456 1.00 0.00 H new ATOM 0 HG2 ARG A 26 13.184 -20.949 6.673 1.00 0.00 H new ATOM 0 HG3 ARG A 26 13.440 -19.309 7.236 1.00 0.00 H new ATOM 0 HD2 ARG A 26 14.535 -20.018 9.214 1.00 0.00 H new ATOM 0 HD3 ARG A 26 13.874 -21.638 9.116 1.00 0.00 H new ATOM 0 HE ARG A 26 15.592 -22.264 7.659 1.00 0.00 H new ATOM 0 HH11 ARG A 26 15.474 -18.755 8.031 1.00 0.00 H new ATOM 0 HH12 ARG A 26 17.010 -18.500 7.196 1.00 0.00 H new ATOM 0 HH21 ARG A 26 17.565 -21.928 6.589 1.00 0.00 H new ATOM 0 HH22 ARG A 26 18.189 -20.287 6.384 1.00 0.00 H new ATOM 389 N LYS A 27 9.323 -18.139 8.532 1.00 0.00 N ATOM 390 CA LYS A 27 8.188 -17.713 9.341 1.00 0.00 C ATOM 391 C LYS A 27 6.876 -17.919 8.590 1.00 0.00 C ATOM 392 O LYS A 27 6.843 -18.568 7.544 1.00 0.00 O ATOM 393 CB LYS A 27 8.338 -16.241 9.732 1.00 0.00 C ATOM 394 CG LYS A 27 9.662 -15.922 10.405 1.00 0.00 C ATOM 395 CD LYS A 27 9.656 -16.332 11.869 1.00 0.00 C ATOM 396 CE LYS A 27 10.833 -15.730 12.621 1.00 0.00 C ATOM 397 NZ LYS A 27 12.042 -16.596 12.546 1.00 0.00 N ATOM 0 H LYS A 27 9.954 -17.385 8.261 1.00 0.00 H new ATOM 0 HA LYS A 27 8.169 -18.323 10.244 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.236 -15.624 8.839 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.524 -15.967 10.403 1.00 0.00 H new ATOM 0 HG2 LYS A 27 10.469 -16.438 9.885 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.863 -14.854 10.326 1.00 0.00 H new ATOM 0 HD2 LYS A 27 8.724 -16.012 12.334 1.00 0.00 H new ATOM 0 HD3 LYS A 27 9.693 -17.419 11.944 1.00 0.00 H new ATOM 0 HE2 LYS A 27 11.064 -14.748 12.208 1.00 0.00 H new ATOM 0 HE3 LYS A 27 10.558 -15.580 13.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 12.821 -16.150 13.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 11.830 -17.525 12.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 12.320 -16.719 11.551 1.00 0.00 H new ATOM 411 N THR A 28 5.797 -17.361 9.129 1.00 0.00 N ATOM 412 CA THR A 28 4.483 -17.483 8.510 1.00 0.00 C ATOM 413 C THR A 28 4.480 -16.892 7.105 1.00 0.00 C ATOM 414 O THR A 28 5.431 -16.222 6.702 1.00 0.00 O ATOM 415 CB THR A 28 3.398 -16.785 9.351 1.00 0.00 C ATOM 416 OG1 THR A 28 3.963 -15.673 10.054 1.00 0.00 O ATOM 417 CG2 THR A 28 2.775 -17.755 10.344 1.00 0.00 C ATOM 0 H THR A 28 5.807 -16.820 9.993 1.00 0.00 H new ATOM 0 HA THR A 28 4.258 -18.548 8.454 1.00 0.00 H new ATOM 0 HB THR A 28 2.619 -16.430 8.676 1.00 0.00 H new ATOM 0 HG1 THR A 28 3.295 -14.960 10.130 1.00 0.00 H new ATOM 0 HG21 THR A 28 2.012 -17.239 10.926 1.00 0.00 H new ATOM 0 HG22 THR A 28 2.320 -18.586 9.805 1.00 0.00 H new ATOM 0 HG23 THR A 28 3.546 -18.136 11.013 1.00 0.00 H new ATOM 425 N ARG A 29 3.405 -17.142 6.365 1.00 0.00 N ATOM 426 CA ARG A 29 3.279 -16.633 5.004 1.00 0.00 C ATOM 427 C ARG A 29 3.344 -15.109 4.985 1.00 0.00 C ATOM 428 O ARG A 29 3.620 -14.503 3.950 1.00 0.00 O ATOM 429 CB ARG A 29 1.966 -17.107 4.380 1.00 0.00 C ATOM 430 CG ARG A 29 2.061 -18.474 3.724 1.00 0.00 C ATOM 431 CD ARG A 29 0.763 -18.849 3.026 1.00 0.00 C ATOM 432 NE ARG A 29 -0.378 -18.816 3.937 1.00 0.00 N ATOM 433 CZ ARG A 29 -0.577 -19.712 4.898 1.00 0.00 C ATOM 434 NH1 ARG A 29 0.285 -20.705 5.071 1.00 0.00 N ATOM 435 NH2 ARG A 29 -1.639 -19.615 5.687 1.00 0.00 N ATOM 0 H ARG A 29 2.609 -17.694 6.685 1.00 0.00 H new ATOM 0 HA ARG A 29 4.112 -17.021 4.419 1.00 0.00 H new ATOM 0 HB2 ARG A 29 1.197 -17.137 5.152 1.00 0.00 H new ATOM 0 HB3 ARG A 29 1.643 -16.378 3.636 1.00 0.00 H new ATOM 0 HG2 ARG A 29 2.877 -18.476 3.002 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.300 -19.224 4.478 1.00 0.00 H new ATOM 0 HD2 ARG A 29 0.586 -18.163 2.198 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.857 -19.847 2.598 1.00 0.00 H new ATOM 0 HE ARG A 29 -1.059 -18.064 3.830 1.00 0.00 H new ATOM 0 HH11 ARG A 29 1.102 -20.782 4.466 1.00 0.00 H new ATOM 0 HH12 ARG A 29 0.130 -21.392 5.809 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -2.304 -18.852 5.556 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -1.791 -20.303 6.424 1.00 0.00 H new ATOM 449 N TRP A 30 3.088 -14.497 6.136 1.00 0.00 N ATOM 450 CA TRP A 30 3.116 -13.043 6.251 1.00 0.00 C ATOM 451 C TRP A 30 4.384 -12.578 6.959 1.00 0.00 C ATOM 452 O TRP A 30 4.869 -13.235 7.880 1.00 0.00 O ATOM 453 CB TRP A 30 1.883 -12.547 7.008 1.00 0.00 C ATOM 454 CG TRP A 30 1.736 -13.157 8.369 1.00 0.00 C ATOM 455 CD1 TRP A 30 2.244 -12.676 9.542 1.00 0.00 C ATOM 456 CD2 TRP A 30 1.036 -14.362 8.696 1.00 0.00 C ATOM 457 NE1 TRP A 30 1.901 -13.510 10.579 1.00 0.00 N ATOM 458 CE2 TRP A 30 1.160 -14.551 10.087 1.00 0.00 C ATOM 459 CE3 TRP A 30 0.315 -15.299 7.951 1.00 0.00 C ATOM 460 CZ2 TRP A 30 0.590 -15.638 10.743 1.00 0.00 C ATOM 461 CZ3 TRP A 30 -0.250 -16.378 8.604 1.00 0.00 C ATOM 462 CH2 TRP A 30 -0.110 -16.540 9.989 1.00 0.00 C ATOM 0 H TRP A 30 2.859 -14.984 7.002 1.00 0.00 H new ATOM 0 HA TRP A 30 3.109 -12.623 5.245 1.00 0.00 H new ATOM 0 HB2 TRP A 30 1.939 -11.463 7.108 1.00 0.00 H new ATOM 0 HB3 TRP A 30 0.992 -12.768 6.421 1.00 0.00 H new ATOM 0 HD1 TRP A 30 2.829 -11.773 9.640 1.00 0.00 H new ATOM 0 HE1 TRP A 30 2.157 -13.375 11.557 1.00 0.00 H new ATOM 0 HE3 TRP A 30 0.201 -15.182 6.883 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 0.696 -15.765 11.810 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -0.809 -17.108 8.038 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -0.564 -17.394 10.471 1.00 0.00 H new ATOM 473 N CYS A 31 4.916 -11.441 6.524 1.00 0.00 N ATOM 474 CA CYS A 31 6.128 -10.888 7.116 1.00 0.00 C ATOM 475 C CYS A 31 5.926 -10.601 8.601 1.00 0.00 C ATOM 476 O CYS A 31 4.943 -9.973 8.995 1.00 0.00 O ATOM 477 CB CYS A 31 6.537 -9.605 6.388 1.00 0.00 C ATOM 478 SG CYS A 31 7.741 -9.863 5.046 1.00 0.00 S ATOM 0 H CYS A 31 4.527 -10.884 5.763 1.00 0.00 H new ATOM 0 HA CYS A 31 6.923 -11.626 7.012 1.00 0.00 H new ATOM 0 HB2 CYS A 31 5.645 -9.134 5.976 1.00 0.00 H new ATOM 0 HB3 CYS A 31 6.960 -8.908 7.112 1.00 0.00 H new ATOM 483 N LYS A 32 6.863 -11.065 9.420 1.00 0.00 N ATOM 484 CA LYS A 32 6.791 -10.858 10.862 1.00 0.00 C ATOM 485 C LYS A 32 8.117 -10.332 11.403 1.00 0.00 C ATOM 486 O LYS A 32 9.181 -10.631 10.862 1.00 0.00 O ATOM 487 CB LYS A 32 6.422 -12.164 11.567 1.00 0.00 C ATOM 488 CG LYS A 32 4.993 -12.611 11.311 1.00 0.00 C ATOM 489 CD LYS A 32 4.527 -13.615 12.352 1.00 0.00 C ATOM 490 CE LYS A 32 3.839 -12.928 13.522 1.00 0.00 C ATOM 491 NZ LYS A 32 3.508 -13.887 14.612 1.00 0.00 N ATOM 0 H LYS A 32 7.682 -11.588 9.110 1.00 0.00 H new ATOM 0 HA LYS A 32 6.018 -10.115 11.059 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.104 -12.949 11.239 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.569 -12.042 12.640 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.333 -11.744 11.320 1.00 0.00 H new ATOM 0 HG3 LYS A 32 4.922 -13.056 10.318 1.00 0.00 H new ATOM 0 HD2 LYS A 32 3.841 -14.326 11.892 1.00 0.00 H new ATOM 0 HD3 LYS A 32 5.381 -14.186 12.716 1.00 0.00 H new ATOM 0 HE2 LYS A 32 4.486 -12.143 13.913 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.926 -12.445 13.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.041 -13.380 15.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.870 -14.622 14.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 4.382 -14.329 14.962 1.00 0.00 H new ATOM 505 N TYR A 33 8.044 -9.550 12.474 1.00 0.00 N ATOM 506 CA TYR A 33 9.239 -8.983 13.088 1.00 0.00 C ATOM 507 C TYR A 33 10.064 -10.065 13.777 1.00 0.00 C ATOM 508 O TYR A 33 9.523 -11.062 14.256 1.00 0.00 O ATOM 509 CB TYR A 33 8.854 -7.900 14.098 1.00 0.00 C ATOM 510 CG TYR A 33 7.788 -8.336 15.077 1.00 0.00 C ATOM 511 CD1 TYR A 33 8.052 -9.309 16.033 1.00 0.00 C ATOM 512 CD2 TYR A 33 6.517 -7.776 15.046 1.00 0.00 C ATOM 513 CE1 TYR A 33 7.081 -9.712 16.929 1.00 0.00 C ATOM 514 CE2 TYR A 33 5.540 -8.171 15.939 1.00 0.00 C ATOM 515 CZ TYR A 33 5.827 -9.140 16.879 1.00 0.00 C ATOM 516 OH TYR A 33 4.856 -9.537 17.769 1.00 0.00 O ATOM 0 H TYR A 33 7.171 -9.294 12.935 1.00 0.00 H new ATOM 0 HA TYR A 33 9.845 -8.537 12.299 1.00 0.00 H new ATOM 0 HB2 TYR A 33 9.743 -7.599 14.652 1.00 0.00 H new ATOM 0 HB3 TYR A 33 8.502 -7.021 13.559 1.00 0.00 H new ATOM 0 HD1 TYR A 33 9.033 -9.758 16.076 1.00 0.00 H new ATOM 0 HD2 TYR A 33 6.289 -7.019 14.311 1.00 0.00 H new ATOM 0 HE1 TYR A 33 7.303 -10.471 17.665 1.00 0.00 H new ATOM 0 HE2 TYR A 33 4.557 -7.724 15.902 1.00 0.00 H new ATOM 0 HH TYR A 33 4.032 -9.035 17.599 1.00 0.00 H new