USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 301 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 5 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 8 THR OG1 : rot -43:sc= 0.425 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0214 X(o=-0.021,f=-0.25) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.022) USER MOD Single : A 19 TYR OH : rot -171:sc= -0.834 USER MOD Single : B 4 GLN : amide:sc= -0.18 K(o=-0.18,f=-2.4!) USER MOD Single : B 5 HIS : no HE2:sc= -1.02 K(o=-1,f=-4.3!) USER MOD Single : B 9 SER OG : rot 82:sc= 0.149 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -5.658 4.104 0.691 1.00 0.00 N ATOM 11 CA ILE A 2 -4.424 3.465 0.156 1.00 0.00 C ATOM 12 C ILE A 2 -3.997 4.170 -1.133 1.00 0.00 C ATOM 13 O ILE A 2 -2.843 4.504 -1.317 1.00 0.00 O ATOM 14 CB ILE A 2 -4.712 1.999 -0.143 1.00 0.00 C ATOM 15 CG1 ILE A 2 -3.535 1.404 -0.910 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.981 1.888 -0.988 1.00 0.00 C ATOM 17 CD1 ILE A 2 -3.795 -0.078 -1.153 1.00 0.00 C ATOM 0 HA ILE A 2 -3.624 3.543 0.892 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.854 1.456 0.791 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.404 1.923 -1.859 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.613 1.536 -0.345 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -6.186 0.839 -1.201 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.821 2.318 -0.442 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.843 2.428 -1.925 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -2.957 -0.509 -1.701 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -3.905 -0.590 -0.197 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -4.709 -0.196 -1.735 1.00 0.00 H new ATOM 29 N VAL A 3 -4.917 4.390 -2.032 1.00 0.00 N ATOM 30 CA VAL A 3 -4.568 5.062 -3.313 1.00 0.00 C ATOM 31 C VAL A 3 -4.011 6.459 -3.033 1.00 0.00 C ATOM 32 O VAL A 3 -2.816 6.670 -3.069 1.00 0.00 O ATOM 33 CB VAL A 3 -5.819 5.165 -4.183 1.00 0.00 C ATOM 34 CG1 VAL A 3 -5.422 5.524 -5.615 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.540 3.819 -4.176 1.00 0.00 C ATOM 0 H VAL A 3 -5.899 4.132 -1.933 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.809 4.480 -3.835 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.477 5.940 -3.790 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.317 5.597 -6.233 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -4.900 6.481 -5.619 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -4.766 4.751 -6.015 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.435 3.882 -4.795 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.878 3.050 -4.573 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.822 3.563 -3.155 1.00 0.00 H new ATOM 45 N GLU A 4 -4.855 7.418 -2.756 1.00 0.00 N ATOM 46 CA GLU A 4 -4.347 8.791 -2.480 1.00 0.00 C ATOM 47 C GLU A 4 -3.154 8.697 -1.534 1.00 0.00 C ATOM 48 O GLU A 4 -2.153 9.361 -1.716 1.00 0.00 O ATOM 49 CB GLU A 4 -5.452 9.633 -1.840 1.00 0.00 C ATOM 50 CG GLU A 4 -5.982 10.643 -2.860 1.00 0.00 C ATOM 51 CD GLU A 4 -7.190 11.376 -2.275 1.00 0.00 C ATOM 52 OE1 GLU A 4 -7.755 10.874 -1.318 1.00 0.00 O ATOM 53 OE2 GLU A 4 -7.528 12.428 -2.794 1.00 0.00 O ATOM 0 H GLU A 4 -5.868 7.310 -2.709 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.039 9.264 -3.413 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.261 8.989 -1.496 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.065 10.154 -0.964 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.201 11.357 -3.119 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.265 10.132 -3.780 1.00 0.00 H new ATOM 60 N GLN A 5 -3.241 7.865 -0.537 1.00 0.00 N ATOM 61 CA GLN A 5 -2.097 7.723 0.398 1.00 0.00 C ATOM 62 C GLN A 5 -0.845 7.412 -0.422 1.00 0.00 C ATOM 63 O GLN A 5 0.238 7.877 -0.123 1.00 0.00 O ATOM 64 CB GLN A 5 -2.370 6.579 1.377 1.00 0.00 C ATOM 65 CG GLN A 5 -3.642 6.882 2.171 1.00 0.00 C ATOM 66 CD GLN A 5 -3.281 7.666 3.434 1.00 0.00 C ATOM 67 OE1 GLN A 5 -2.492 7.212 4.240 1.00 0.00 O ATOM 68 NE2 GLN A 5 -3.828 8.832 3.642 1.00 0.00 N ATOM 0 H GLN A 5 -4.051 7.280 -0.331 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.957 8.644 0.965 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.482 5.640 0.834 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.525 6.457 2.055 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -4.337 7.457 1.559 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.146 5.953 2.438 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -4.490 9.213 2.966 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -3.594 9.363 4.481 1.00 0.00 H new ATOM 77 N CYS A 6 -0.987 6.633 -1.463 1.00 0.00 N ATOM 78 CA CYS A 6 0.193 6.301 -2.310 1.00 0.00 C ATOM 79 C CYS A 6 0.113 7.072 -3.633 1.00 0.00 C ATOM 80 O CYS A 6 0.945 6.913 -4.503 1.00 0.00 O ATOM 81 CB CYS A 6 0.211 4.797 -2.592 1.00 0.00 C ATOM 82 SG CYS A 6 0.520 3.900 -1.048 1.00 0.00 S ATOM 0 H CYS A 6 -1.868 6.214 -1.761 1.00 0.00 H new ATOM 0 HA CYS A 6 1.106 6.583 -1.785 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.740 4.485 -3.023 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.984 4.562 -3.323 1.00 0.00 H new ATOM 87 N CYS A 7 -0.885 7.903 -3.796 1.00 0.00 N ATOM 88 CA CYS A 7 -1.012 8.672 -5.065 1.00 0.00 C ATOM 89 C CYS A 7 -0.879 10.169 -4.777 1.00 0.00 C ATOM 90 O CYS A 7 -0.344 10.917 -5.572 1.00 0.00 O ATOM 91 CB CYS A 7 -2.380 8.395 -5.691 1.00 0.00 C ATOM 92 SG CYS A 7 -2.415 9.048 -7.378 1.00 0.00 S ATOM 0 H CYS A 7 -1.614 8.080 -3.105 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.224 8.366 -5.753 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.577 7.323 -5.700 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.166 8.858 -5.094 1.00 0.00 H new ATOM 97 N THR A 8 -1.361 10.613 -3.649 1.00 0.00 N ATOM 98 CA THR A 8 -1.262 12.062 -3.316 1.00 0.00 C ATOM 99 C THR A 8 0.113 12.357 -2.712 1.00 0.00 C ATOM 100 O THR A 8 0.356 13.426 -2.190 1.00 0.00 O ATOM 101 CB THR A 8 -2.351 12.430 -2.307 1.00 0.00 C ATOM 102 OG1 THR A 8 -2.428 13.844 -2.190 1.00 0.00 O ATOM 103 CG2 THR A 8 -2.012 11.822 -0.949 1.00 0.00 C ATOM 0 H THR A 8 -1.819 10.035 -2.944 1.00 0.00 H new ATOM 0 HA THR A 8 -1.393 12.651 -4.224 1.00 0.00 H new ATOM 0 HB THR A 8 -3.311 12.042 -2.648 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.523 14.218 -2.146 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.788 12.084 -0.229 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.953 10.737 -1.040 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.053 12.210 -0.606 1.00 0.00 H new ATOM 111 N SER A 9 1.016 11.416 -2.779 1.00 0.00 N ATOM 112 CA SER A 9 2.372 11.642 -2.210 1.00 0.00 C ATOM 113 C SER A 9 3.241 10.411 -2.472 1.00 0.00 C ATOM 114 O SER A 9 2.884 9.540 -3.240 1.00 0.00 O ATOM 115 CB SER A 9 2.260 11.879 -0.704 1.00 0.00 C ATOM 116 OG SER A 9 1.700 10.727 -0.088 1.00 0.00 O ATOM 0 H SER A 9 0.871 10.500 -3.204 1.00 0.00 H new ATOM 0 HA SER A 9 2.825 12.515 -2.680 1.00 0.00 H new ATOM 0 HB2 SER A 9 3.243 12.089 -0.283 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.636 12.751 -0.507 1.00 0.00 H new ATOM 0 HG SER A 9 1.628 10.875 0.878 1.00 0.00 H new ATOM 122 N ILE A 10 4.378 10.331 -1.839 1.00 0.00 N ATOM 123 CA ILE A 10 5.267 9.156 -2.053 1.00 0.00 C ATOM 124 C ILE A 10 4.759 7.975 -1.223 1.00 0.00 C ATOM 125 O ILE A 10 4.553 8.084 -0.031 1.00 0.00 O ATOM 126 CB ILE A 10 6.688 9.515 -1.621 1.00 0.00 C ATOM 127 CG1 ILE A 10 7.081 10.856 -2.244 1.00 0.00 C ATOM 128 CG2 ILE A 10 7.654 8.429 -2.093 1.00 0.00 C ATOM 129 CD1 ILE A 10 7.321 10.672 -3.744 1.00 0.00 C ATOM 0 H ILE A 10 4.730 11.028 -1.183 1.00 0.00 H new ATOM 0 HA ILE A 10 5.266 8.881 -3.108 1.00 0.00 H new ATOM 0 HB ILE A 10 6.733 9.590 -0.535 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.293 11.591 -2.079 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.981 11.241 -1.766 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.668 8.685 -1.785 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.371 7.473 -1.652 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.613 8.353 -3.180 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.601 11.627 -4.188 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.124 9.951 -3.898 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.409 10.306 -4.216 1.00 0.00 H new ATOM 141 N CYS A 11 4.553 6.848 -1.848 1.00 0.00 N ATOM 142 CA CYS A 11 4.056 5.660 -1.100 1.00 0.00 C ATOM 143 C CYS A 11 5.247 4.876 -0.540 1.00 0.00 C ATOM 144 O CYS A 11 6.350 4.966 -1.040 1.00 0.00 O ATOM 145 CB CYS A 11 3.251 4.769 -2.050 1.00 0.00 C ATOM 146 SG CYS A 11 2.483 3.421 -1.116 1.00 0.00 S ATOM 0 H CYS A 11 4.708 6.699 -2.845 1.00 0.00 H new ATOM 0 HA CYS A 11 3.419 5.982 -0.276 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.485 5.358 -2.555 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.903 4.363 -2.824 1.00 0.00 H new ATOM 151 N SER A 12 5.035 4.113 0.498 1.00 0.00 N ATOM 152 CA SER A 12 6.155 3.333 1.090 1.00 0.00 C ATOM 153 C SER A 12 5.752 1.863 1.215 1.00 0.00 C ATOM 154 O SER A 12 4.794 1.527 1.882 1.00 0.00 O ATOM 155 CB SER A 12 6.486 3.889 2.476 1.00 0.00 C ATOM 156 OG SER A 12 5.328 4.507 3.022 1.00 0.00 O ATOM 0 H SER A 12 4.133 3.997 0.961 1.00 0.00 H new ATOM 0 HA SER A 12 7.030 3.413 0.445 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.827 3.087 3.130 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.299 4.611 2.406 1.00 0.00 H new ATOM 0 HG SER A 12 5.536 4.863 3.911 1.00 0.00 H new ATOM 162 N LEU A 13 6.477 0.981 0.578 1.00 0.00 N ATOM 163 CA LEU A 13 6.131 -0.463 0.665 1.00 0.00 C ATOM 164 C LEU A 13 5.815 -0.816 2.119 1.00 0.00 C ATOM 165 O LEU A 13 4.929 -1.599 2.400 1.00 0.00 O ATOM 166 CB LEU A 13 7.305 -1.317 0.176 1.00 0.00 C ATOM 167 CG LEU A 13 7.945 -0.658 -1.047 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.249 0.025 -0.636 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.239 -1.725 -2.105 1.00 0.00 C ATOM 0 H LEU A 13 7.291 1.200 0.004 1.00 0.00 H new ATOM 0 HA LEU A 13 5.263 -0.663 0.037 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.043 -1.427 0.970 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.958 -2.319 -0.078 1.00 0.00 H new ATOM 0 HG LEU A 13 7.261 0.085 -1.459 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.704 0.494 -1.508 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.040 0.785 0.117 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.934 -0.716 -0.224 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.695 -1.257 -2.977 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.922 -2.467 -1.693 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.309 -2.212 -2.399 1.00 0.00 H new ATOM 181 N TYR A 14 6.531 -0.241 3.048 1.00 0.00 N ATOM 182 CA TYR A 14 6.268 -0.538 4.480 1.00 0.00 C ATOM 183 C TYR A 14 4.763 -0.486 4.738 1.00 0.00 C ATOM 184 O TYR A 14 4.127 -1.495 4.969 1.00 0.00 O ATOM 185 CB TYR A 14 6.968 0.503 5.357 1.00 0.00 C ATOM 186 CG TYR A 14 8.081 -0.180 6.167 1.00 0.00 C ATOM 187 CD1 TYR A 14 7.760 -1.069 7.218 1.00 0.00 C ATOM 188 CD2 TYR A 14 9.438 0.065 5.870 1.00 0.00 C ATOM 189 CE1 TYR A 14 8.778 -1.690 7.951 1.00 0.00 C ATOM 190 CE2 TYR A 14 10.447 -0.562 6.611 1.00 0.00 C ATOM 191 CZ TYR A 14 10.118 -1.436 7.650 1.00 0.00 C ATOM 192 OH TYR A 14 11.117 -2.052 8.377 1.00 0.00 O ATOM 0 H TYR A 14 7.287 0.422 2.874 1.00 0.00 H new ATOM 0 HA TYR A 14 6.649 -1.530 4.721 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.388 1.295 4.737 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.249 0.972 6.029 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.726 -1.270 7.456 1.00 0.00 H new ATOM 0 HD2 TYR A 14 9.700 0.739 5.068 1.00 0.00 H new ATOM 0 HE1 TYR A 14 8.526 -2.368 8.753 1.00 0.00 H new ATOM 0 HE2 TYR A 14 11.484 -0.369 6.378 1.00 0.00 H new ATOM 0 HH TYR A 14 11.991 -1.767 8.038 1.00 0.00 H new ATOM 202 N GLN A 15 4.187 0.685 4.692 1.00 0.00 N ATOM 203 CA GLN A 15 2.722 0.800 4.929 1.00 0.00 C ATOM 204 C GLN A 15 1.982 0.005 3.858 1.00 0.00 C ATOM 205 O GLN A 15 1.039 -0.703 4.137 1.00 0.00 O ATOM 206 CB GLN A 15 2.303 2.271 4.855 1.00 0.00 C ATOM 207 CG GLN A 15 3.033 3.065 5.940 1.00 0.00 C ATOM 208 CD GLN A 15 2.030 3.523 6.999 1.00 0.00 C ATOM 209 OE1 GLN A 15 1.024 4.127 6.681 1.00 0.00 O ATOM 210 NE2 GLN A 15 2.261 3.260 8.257 1.00 0.00 N ATOM 0 H GLN A 15 4.667 1.564 4.501 1.00 0.00 H new ATOM 0 HA GLN A 15 2.477 0.407 5.916 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.538 2.678 3.871 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.225 2.360 4.988 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.806 2.448 6.399 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.533 3.928 5.500 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.105 2.753 8.526 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.598 3.561 8.971 1.00 0.00 H new ATOM 219 N LEU A 16 2.407 0.108 2.632 1.00 0.00 N ATOM 220 CA LEU A 16 1.732 -0.647 1.548 1.00 0.00 C ATOM 221 C LEU A 16 1.663 -2.121 1.925 1.00 0.00 C ATOM 222 O LEU A 16 0.641 -2.764 1.788 1.00 0.00 O ATOM 223 CB LEU A 16 2.531 -0.500 0.258 1.00 0.00 C ATOM 224 CG LEU A 16 1.769 -1.167 -0.871 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.213 -0.578 -2.212 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.070 -2.659 -0.842 1.00 0.00 C ATOM 0 H LEU A 16 3.195 0.684 2.335 1.00 0.00 H new ATOM 0 HA LEU A 16 0.725 -0.256 1.406 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.692 0.554 0.033 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.515 -0.956 0.370 1.00 0.00 H new ATOM 0 HG LEU A 16 0.699 -0.999 -0.749 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.663 -1.060 -3.021 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.011 0.493 -2.224 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.281 -0.747 -2.348 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.529 -3.155 -1.648 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.141 -2.817 -0.972 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.756 -3.075 0.115 1.00 0.00 H new ATOM 238 N GLU A 17 2.748 -2.661 2.389 1.00 0.00 N ATOM 239 CA GLU A 17 2.766 -4.100 2.768 1.00 0.00 C ATOM 240 C GLU A 17 1.491 -4.448 3.532 1.00 0.00 C ATOM 241 O GLU A 17 1.046 -5.578 3.535 1.00 0.00 O ATOM 242 CB GLU A 17 3.988 -4.386 3.642 1.00 0.00 C ATOM 243 CG GLU A 17 5.182 -4.725 2.745 1.00 0.00 C ATOM 244 CD GLU A 17 6.074 -5.751 3.448 1.00 0.00 C ATOM 245 OE1 GLU A 17 6.002 -5.836 4.662 1.00 0.00 O ATOM 246 OE2 GLU A 17 6.814 -6.433 2.758 1.00 0.00 O ATOM 0 H GLU A 17 3.630 -2.167 2.524 1.00 0.00 H new ATOM 0 HA GLU A 17 2.819 -4.709 1.866 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.218 -3.519 4.261 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.780 -5.215 4.319 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.833 -5.123 1.792 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.752 -3.823 2.524 1.00 0.00 H new ATOM 253 N ASN A 18 0.896 -3.485 4.175 1.00 0.00 N ATOM 254 CA ASN A 18 -0.353 -3.766 4.930 1.00 0.00 C ATOM 255 C ASN A 18 -1.444 -4.217 3.957 1.00 0.00 C ATOM 256 O ASN A 18 -2.431 -4.806 4.352 1.00 0.00 O ATOM 257 CB ASN A 18 -0.805 -2.505 5.671 1.00 0.00 C ATOM 258 CG ASN A 18 -0.147 -2.460 7.052 1.00 0.00 C ATOM 259 OD1 ASN A 18 0.824 -1.757 7.252 1.00 0.00 O ATOM 260 ND2 ASN A 18 -0.637 -3.186 8.019 1.00 0.00 N ATOM 0 H ASN A 18 1.220 -2.518 4.210 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.168 -4.557 5.657 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.535 -1.618 5.099 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.890 -2.500 5.773 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.205 -3.164 8.943 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.452 -3.776 7.851 1.00 0.00 H new ATOM 267 N TYR A 19 -1.279 -3.954 2.687 1.00 0.00 N ATOM 268 CA TYR A 19 -2.313 -4.381 1.707 1.00 0.00 C ATOM 269 C TYR A 19 -1.999 -5.797 1.217 1.00 0.00 C ATOM 270 O TYR A 19 -2.884 -6.540 0.841 1.00 0.00 O ATOM 271 CB TYR A 19 -2.327 -3.415 0.523 1.00 0.00 C ATOM 272 CG TYR A 19 -2.560 -1.989 1.037 1.00 0.00 C ATOM 273 CD1 TYR A 19 -3.812 -1.612 1.571 1.00 0.00 C ATOM 274 CD2 TYR A 19 -1.524 -1.035 0.986 1.00 0.00 C ATOM 275 CE1 TYR A 19 -4.015 -0.309 2.040 1.00 0.00 C ATOM 276 CE2 TYR A 19 -1.738 0.267 1.458 1.00 0.00 C ATOM 277 CZ TYR A 19 -2.982 0.628 1.983 1.00 0.00 C ATOM 278 OH TYR A 19 -3.187 1.912 2.446 1.00 0.00 O ATOM 0 H TYR A 19 -0.477 -3.465 2.290 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.292 -4.375 2.186 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.382 -3.470 -0.017 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.112 -3.694 -0.180 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.616 -2.332 1.618 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.561 -1.309 0.581 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.975 -0.027 2.448 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.940 0.993 1.416 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.420 2.473 2.205 1.00 0.00 H new ATOM 288 N CYS A 20 -0.748 -6.187 1.219 1.00 0.00 N ATOM 289 CA CYS A 20 -0.409 -7.560 0.757 1.00 0.00 C ATOM 290 C CYS A 20 -1.271 -8.569 1.514 1.00 0.00 C ATOM 291 O CYS A 20 -1.074 -8.812 2.688 1.00 0.00 O ATOM 292 CB CYS A 20 1.061 -7.882 1.010 1.00 0.00 C ATOM 293 SG CYS A 20 1.332 -9.552 0.414 1.00 0.00 S ATOM 0 H CYS A 20 0.043 -5.617 1.518 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.598 -7.617 -0.315 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.707 -7.175 0.489 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.297 -7.807 2.072 1.00 0.00 H new ATOM 366 N GLN B 4 8.112 6.707 -5.646 1.00 0.00 N ATOM 367 CA GLN B 4 7.197 7.520 -6.497 1.00 0.00 C ATOM 368 C GLN B 4 5.748 7.284 -6.062 1.00 0.00 C ATOM 369 O GLN B 4 5.487 6.730 -5.014 1.00 0.00 O ATOM 370 CB GLN B 4 7.366 7.110 -7.961 1.00 0.00 C ATOM 371 CG GLN B 4 8.310 8.091 -8.660 1.00 0.00 C ATOM 372 CD GLN B 4 8.042 8.074 -10.166 1.00 0.00 C ATOM 373 OE1 GLN B 4 7.149 7.392 -10.628 1.00 0.00 O ATOM 374 NE2 GLN B 4 8.781 8.804 -10.955 1.00 0.00 N ATOM 0 HA GLN B 4 7.440 8.577 -6.385 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.766 6.098 -8.022 1.00 0.00 H new ATOM 0 HB3 GLN B 4 6.398 7.101 -8.461 1.00 0.00 H new ATOM 0 HG2 GLN B 4 8.164 9.096 -8.265 1.00 0.00 H new ATOM 0 HG3 GLN B 4 9.347 7.818 -8.461 1.00 0.00 H new ATOM 0 HE21 GLN B 4 9.531 9.376 -10.567 1.00 0.00 H new ATOM 0 HE22 GLN B 4 8.609 8.802 -11.960 1.00 0.00 H new ATOM 383 N HIS B 5 4.804 7.702 -6.861 1.00 0.00 N ATOM 384 CA HIS B 5 3.373 7.503 -6.494 1.00 0.00 C ATOM 385 C HIS B 5 2.842 6.240 -7.173 1.00 0.00 C ATOM 386 O HIS B 5 3.329 5.828 -8.207 1.00 0.00 O ATOM 387 CB HIS B 5 2.559 8.715 -6.951 1.00 0.00 C ATOM 388 CG HIS B 5 3.331 9.973 -6.657 1.00 0.00 C ATOM 389 ND1 HIS B 5 3.085 10.719 -5.525 1.00 0.00 N ATOM 390 CD2 HIS B 5 4.335 10.594 -7.348 1.00 0.00 C ATOM 391 CE1 HIS B 5 3.934 11.757 -5.557 1.00 0.00 C ATOM 392 NE2 HIS B 5 4.719 11.722 -6.653 1.00 0.00 N ATOM 0 H HIS B 5 4.962 8.173 -7.752 1.00 0.00 H new ATOM 0 HA HIS B 5 3.285 7.394 -5.413 1.00 0.00 H new ATOM 0 HB2 HIS B 5 2.349 8.645 -8.018 1.00 0.00 H new ATOM 0 HB3 HIS B 5 1.598 8.736 -6.438 1.00 0.00 H new ATOM 0 HD1 HIS B 5 2.392 10.521 -4.803 1.00 0.00 H new ATOM 0 HD2 HIS B 5 4.757 10.257 -8.283 1.00 0.00 H new ATOM 0 HE1 HIS B 5 3.983 12.525 -4.799 1.00 0.00 H new ATOM 400 N LEU B 6 1.855 5.616 -6.593 1.00 0.00 N ATOM 401 CA LEU B 6 1.304 4.372 -7.195 1.00 0.00 C ATOM 402 C LEU B 6 -0.190 4.546 -7.461 1.00 0.00 C ATOM 403 O LEU B 6 -1.025 4.167 -6.662 1.00 0.00 O ATOM 404 CB LEU B 6 1.526 3.202 -6.236 1.00 0.00 C ATOM 405 CG LEU B 6 3.027 2.966 -6.061 1.00 0.00 C ATOM 406 CD1 LEU B 6 3.688 2.838 -7.433 1.00 0.00 C ATOM 407 CD2 LEU B 6 3.646 4.145 -5.310 1.00 0.00 C ATOM 0 H LEU B 6 1.406 5.915 -5.727 1.00 0.00 H new ATOM 0 HA LEU B 6 1.812 4.169 -8.138 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.065 3.416 -5.271 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.048 2.303 -6.625 1.00 0.00 H new ATOM 0 HG LEU B 6 3.184 2.049 -5.493 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.758 2.670 -7.307 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.249 1.998 -7.971 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.529 3.755 -8.000 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.716 3.976 -5.186 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.487 5.062 -5.878 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.177 4.239 -4.330 1.00 0.00 H new ATOM 419 N CYS B 7 -0.529 5.111 -8.583 1.00 0.00 N ATOM 420 CA CYS B 7 -1.964 5.310 -8.918 1.00 0.00 C ATOM 421 C CYS B 7 -2.348 4.375 -10.066 1.00 0.00 C ATOM 422 O CYS B 7 -1.500 3.801 -10.722 1.00 0.00 O ATOM 423 CB CYS B 7 -2.200 6.761 -9.346 1.00 0.00 C ATOM 424 SG CYS B 7 -1.129 7.865 -8.391 1.00 0.00 S ATOM 0 H CYS B 7 0.130 5.445 -9.286 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.574 5.089 -8.042 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -1.996 6.873 -10.411 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.245 7.030 -9.191 1.00 0.00 H new ATOM 429 N GLY B 8 -3.617 4.219 -10.318 1.00 0.00 N ATOM 430 CA GLY B 8 -4.053 3.323 -11.426 1.00 0.00 C ATOM 431 C GLY B 8 -3.358 1.966 -11.295 1.00 0.00 C ATOM 432 O GLY B 8 -3.425 1.320 -10.268 1.00 0.00 O ATOM 0 H GLY B 8 -4.372 4.673 -9.805 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -5.135 3.193 -11.397 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -3.812 3.775 -12.388 1.00 0.00 H new ATOM 436 N SER B 9 -2.692 1.527 -12.329 1.00 0.00 N ATOM 437 CA SER B 9 -1.998 0.211 -12.262 1.00 0.00 C ATOM 438 C SER B 9 -0.845 0.291 -11.262 1.00 0.00 C ATOM 439 O SER B 9 -0.693 -0.563 -10.411 1.00 0.00 O ATOM 440 CB SER B 9 -1.449 -0.151 -13.639 1.00 0.00 C ATOM 441 OG SER B 9 -1.883 0.814 -14.588 1.00 0.00 O ATOM 0 H SER B 9 -2.599 2.023 -13.216 1.00 0.00 H new ATOM 0 HA SER B 9 -2.707 -0.553 -11.942 1.00 0.00 H new ATOM 0 HB2 SER B 9 -0.360 -0.186 -13.611 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.792 -1.144 -13.930 1.00 0.00 H new ATOM 0 HG SER B 9 -1.299 1.600 -14.546 1.00 0.00 H new ATOM 447 N ASP B 10 -0.032 1.308 -11.354 1.00 0.00 N ATOM 448 CA ASP B 10 1.104 1.432 -10.398 1.00 0.00 C ATOM 449 C ASP B 10 0.590 1.140 -8.992 1.00 0.00 C ATOM 450 O ASP B 10 1.318 0.688 -8.131 1.00 0.00 O ATOM 451 CB ASP B 10 1.675 2.852 -10.450 1.00 0.00 C ATOM 452 CG ASP B 10 1.742 3.325 -11.904 1.00 0.00 C ATOM 453 OD1 ASP B 10 1.753 2.477 -12.781 1.00 0.00 O ATOM 454 OD2 ASP B 10 1.783 4.525 -12.114 1.00 0.00 O ATOM 0 H ASP B 10 -0.105 2.054 -12.046 1.00 0.00 H new ATOM 0 HA ASP B 10 1.890 0.726 -10.664 1.00 0.00 H new ATOM 0 HB2 ASP B 10 1.050 3.528 -9.866 1.00 0.00 H new ATOM 0 HB3 ASP B 10 2.670 2.872 -10.004 1.00 0.00 H new ATOM 459 N LEU B 11 -0.668 1.390 -8.760 1.00 0.00 N ATOM 460 CA LEU B 11 -1.248 1.123 -7.418 1.00 0.00 C ATOM 461 C LEU B 11 -1.398 -0.387 -7.236 1.00 0.00 C ATOM 462 O LEU B 11 -1.118 -0.925 -6.183 1.00 0.00 O ATOM 463 CB LEU B 11 -2.617 1.805 -7.321 1.00 0.00 C ATOM 464 CG LEU B 11 -3.166 1.742 -5.887 1.00 0.00 C ATOM 465 CD1 LEU B 11 -2.030 1.790 -4.862 1.00 0.00 C ATOM 466 CD2 LEU B 11 -4.084 2.942 -5.660 1.00 0.00 C ATOM 0 H LEU B 11 -1.321 1.769 -9.446 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.597 1.517 -6.637 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.532 2.845 -7.636 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -3.317 1.322 -8.003 1.00 0.00 H new ATOM 0 HG LEU B 11 -3.710 0.806 -5.762 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.446 1.744 -3.856 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.363 0.942 -5.018 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -1.471 2.718 -4.981 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.481 2.910 -4.645 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -3.519 3.864 -5.800 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -4.908 2.910 -6.373 1.00 0.00 H new ATOM 478 N VAL B 12 -1.825 -1.081 -8.257 1.00 0.00 N ATOM 479 CA VAL B 12 -1.975 -2.551 -8.138 1.00 0.00 C ATOM 480 C VAL B 12 -0.637 -3.216 -8.478 1.00 0.00 C ATOM 481 O VAL B 12 -0.245 -4.188 -7.863 1.00 0.00 O ATOM 482 CB VAL B 12 -3.076 -3.025 -9.095 1.00 0.00 C ATOM 483 CG1 VAL B 12 -2.503 -3.256 -10.495 1.00 0.00 C ATOM 484 CG2 VAL B 12 -3.668 -4.328 -8.568 1.00 0.00 C ATOM 0 H VAL B 12 -2.075 -0.690 -9.165 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.257 -2.824 -7.121 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.850 -2.260 -9.155 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -3.297 -3.592 -11.162 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -2.081 -2.325 -10.873 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -1.723 -4.016 -10.448 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.452 -4.671 -9.244 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.886 -5.084 -8.506 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.091 -4.161 -7.577 1.00 0.00 H new ATOM 494 N GLU B 13 0.078 -2.691 -9.441 1.00 0.00 N ATOM 495 CA GLU B 13 1.393 -3.295 -9.788 1.00 0.00 C ATOM 496 C GLU B 13 2.262 -3.262 -8.541 1.00 0.00 C ATOM 497 O GLU B 13 3.003 -4.180 -8.253 1.00 0.00 O ATOM 498 CB GLU B 13 2.058 -2.500 -10.910 1.00 0.00 C ATOM 499 CG GLU B 13 2.286 -3.415 -12.114 1.00 0.00 C ATOM 500 CD GLU B 13 3.013 -2.639 -13.215 1.00 0.00 C ATOM 501 OE1 GLU B 13 3.052 -1.423 -13.128 1.00 0.00 O ATOM 502 OE2 GLU B 13 3.517 -3.275 -14.126 1.00 0.00 O ATOM 0 H GLU B 13 -0.191 -1.878 -9.995 1.00 0.00 H new ATOM 0 HA GLU B 13 1.260 -4.320 -10.133 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.430 -1.656 -11.194 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.007 -2.089 -10.566 1.00 0.00 H new ATOM 0 HG2 GLU B 13 2.874 -4.284 -11.818 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.332 -3.788 -12.487 1.00 0.00 H new ATOM 509 N ALA B 14 2.144 -2.219 -7.776 1.00 0.00 N ATOM 510 CA ALA B 14 2.922 -2.138 -6.517 1.00 0.00 C ATOM 511 C ALA B 14 2.397 -3.242 -5.608 1.00 0.00 C ATOM 512 O ALA B 14 3.128 -4.105 -5.165 1.00 0.00 O ATOM 513 CB ALA B 14 2.704 -0.773 -5.860 1.00 0.00 C ATOM 0 H ALA B 14 1.542 -1.419 -7.969 1.00 0.00 H new ATOM 0 HA ALA B 14 3.989 -2.257 -6.703 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.278 -0.719 -4.935 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.033 0.014 -6.538 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.645 -0.641 -5.638 1.00 0.00 H new ATOM 519 N LEU B 15 1.110 -3.242 -5.376 1.00 0.00 N ATOM 520 CA LEU B 15 0.493 -4.308 -4.541 1.00 0.00 C ATOM 521 C LEU B 15 1.068 -5.656 -4.994 1.00 0.00 C ATOM 522 O LEU B 15 1.125 -6.610 -4.243 1.00 0.00 O ATOM 523 CB LEU B 15 -1.028 -4.320 -4.789 1.00 0.00 C ATOM 524 CG LEU B 15 -1.805 -3.557 -3.702 1.00 0.00 C ATOM 525 CD1 LEU B 15 -1.274 -3.906 -2.319 1.00 0.00 C ATOM 526 CD2 LEU B 15 -1.689 -2.048 -3.920 1.00 0.00 C ATOM 0 H LEU B 15 0.458 -2.543 -5.733 1.00 0.00 H new ATOM 0 HA LEU B 15 0.698 -4.131 -3.485 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.238 -3.876 -5.762 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.379 -5.351 -4.827 1.00 0.00 H new ATOM 0 HG LEU B 15 -2.852 -3.852 -3.769 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.836 -3.356 -1.564 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.385 -4.976 -2.146 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.220 -3.635 -2.255 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -2.245 -1.524 -3.142 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.640 -1.754 -3.878 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -2.099 -1.789 -4.896 1.00 0.00 H new ATOM 538 N TYR B 16 1.479 -5.734 -6.232 1.00 0.00 N ATOM 539 CA TYR B 16 2.040 -7.005 -6.774 1.00 0.00 C ATOM 540 C TYR B 16 3.490 -7.190 -6.307 1.00 0.00 C ATOM 541 O TYR B 16 3.857 -8.225 -5.786 1.00 0.00 O ATOM 542 CB TYR B 16 2.016 -6.940 -8.304 1.00 0.00 C ATOM 543 CG TYR B 16 0.849 -7.776 -8.846 1.00 0.00 C ATOM 544 CD1 TYR B 16 0.787 -9.164 -8.599 1.00 0.00 C ATOM 545 CD2 TYR B 16 -0.175 -7.169 -9.603 1.00 0.00 C ATOM 546 CE1 TYR B 16 -0.278 -9.923 -9.101 1.00 0.00 C ATOM 547 CE2 TYR B 16 -1.235 -7.938 -10.102 1.00 0.00 C ATOM 548 CZ TYR B 16 -1.286 -9.312 -9.852 1.00 0.00 C ATOM 549 OH TYR B 16 -2.332 -10.065 -10.345 1.00 0.00 O ATOM 0 H TYR B 16 1.449 -4.962 -6.898 1.00 0.00 H new ATOM 0 HA TYR B 16 1.442 -7.843 -6.416 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.915 -5.905 -8.631 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.958 -7.311 -8.707 1.00 0.00 H new ATOM 0 HD1 TYR B 16 1.563 -9.643 -8.021 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -0.142 -6.107 -9.799 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -0.320 -10.985 -8.907 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -2.015 -7.467 -10.682 1.00 0.00 H new ATOM 0 HH TYR B 16 -2.946 -9.486 -10.843 1.00 0.00 H new ATOM 559 N LEU B 17 4.321 -6.203 -6.513 1.00 0.00 N ATOM 560 CA LEU B 17 5.755 -6.328 -6.110 1.00 0.00 C ATOM 561 C LEU B 17 5.891 -6.347 -4.584 1.00 0.00 C ATOM 562 O LEU B 17 6.871 -6.830 -4.050 1.00 0.00 O ATOM 563 CB LEU B 17 6.541 -5.140 -6.671 1.00 0.00 C ATOM 564 CG LEU B 17 6.360 -5.079 -8.188 1.00 0.00 C ATOM 565 CD1 LEU B 17 7.102 -3.862 -8.743 1.00 0.00 C ATOM 566 CD2 LEU B 17 6.927 -6.352 -8.820 1.00 0.00 C ATOM 0 H LEU B 17 4.069 -5.313 -6.944 1.00 0.00 H new ATOM 0 HA LEU B 17 6.149 -7.263 -6.507 1.00 0.00 H new ATOM 0 HB2 LEU B 17 6.194 -4.213 -6.215 1.00 0.00 H new ATOM 0 HB3 LEU B 17 7.598 -5.240 -6.424 1.00 0.00 H new ATOM 0 HG LEU B 17 5.299 -4.996 -8.424 1.00 0.00 H new ATOM 0 HD11 LEU B 17 6.973 -3.819 -9.824 1.00 0.00 H new ATOM 0 HD12 LEU B 17 6.700 -2.954 -8.293 1.00 0.00 H new ATOM 0 HD13 LEU B 17 8.163 -3.944 -8.508 1.00 0.00 H new ATOM 0 HD21 LEU B 17 6.798 -6.310 -9.902 1.00 0.00 H new ATOM 0 HD22 LEU B 17 7.988 -6.434 -8.584 1.00 0.00 H new ATOM 0 HD23 LEU B 17 6.399 -7.220 -8.426 1.00 0.00 H new ATOM 578 N VAL B 18 4.933 -5.821 -3.873 1.00 0.00 N ATOM 579 CA VAL B 18 5.034 -5.811 -2.384 1.00 0.00 C ATOM 580 C VAL B 18 4.749 -7.206 -1.836 1.00 0.00 C ATOM 581 O VAL B 18 5.417 -7.697 -0.948 1.00 0.00 O ATOM 582 CB VAL B 18 4.002 -4.827 -1.821 1.00 0.00 C ATOM 583 CG1 VAL B 18 3.925 -3.602 -2.733 1.00 0.00 C ATOM 584 CG2 VAL B 18 2.628 -5.519 -1.752 1.00 0.00 C ATOM 0 H VAL B 18 4.087 -5.399 -4.255 1.00 0.00 H new ATOM 0 HA VAL B 18 6.039 -5.508 -2.090 1.00 0.00 H new ATOM 0 HB VAL B 18 4.296 -4.511 -0.820 1.00 0.00 H new ATOM 0 HG11 VAL B 18 3.192 -2.899 -2.337 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.902 -3.121 -2.779 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.626 -3.912 -3.734 1.00 0.00 H new ATOM 0 HG21 VAL B 18 1.890 -4.824 -1.352 1.00 0.00 H new ATOM 0 HG22 VAL B 18 2.327 -5.832 -2.752 1.00 0.00 H new ATOM 0 HG23 VAL B 18 2.693 -6.392 -1.103 1.00 0.00 H new ATOM 594 N CYS B 19 3.733 -7.823 -2.353 1.00 0.00 N ATOM 595 CA CYS B 19 3.342 -9.166 -1.876 1.00 0.00 C ATOM 596 C CYS B 19 4.423 -10.173 -2.253 1.00 0.00 C ATOM 597 O CYS B 19 4.967 -10.869 -1.418 1.00 0.00 O ATOM 598 CB CYS B 19 2.023 -9.564 -2.552 1.00 0.00 C ATOM 599 SG CYS B 19 0.602 -9.401 -1.455 1.00 0.00 S ATOM 0 H CYS B 19 3.148 -7.446 -3.099 1.00 0.00 H new ATOM 0 HA CYS B 19 3.220 -9.154 -0.793 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.869 -8.942 -3.434 1.00 0.00 H new ATOM 0 HB3 CYS B 19 2.093 -10.595 -2.898 1.00 0.00 H new ATOM 604 N GLY B 20 4.728 -10.251 -3.509 1.00 0.00 N ATOM 605 CA GLY B 20 5.770 -11.210 -3.973 1.00 0.00 C ATOM 606 C GLY B 20 5.114 -12.312 -4.810 1.00 0.00 C ATOM 607 O GLY B 20 5.776 -13.205 -5.302 1.00 0.00 O ATOM 0 H GLY B 20 4.300 -9.689 -4.245 1.00 0.00 H new ATOM 0 HA2 GLY B 20 6.522 -10.688 -4.565 1.00 0.00 H new ATOM 0 HA3 GLY B 20 6.285 -11.646 -3.117 1.00 0.00 H new ATOM 626 N ARG B 22 1.597 -13.333 -3.910 1.00 0.00 N ATOM 627 CA ARG B 22 0.525 -13.937 -3.067 1.00 0.00 C ATOM 628 C ARG B 22 -0.829 -13.334 -3.447 1.00 0.00 C ATOM 629 O ARG B 22 -1.492 -13.797 -4.355 1.00 0.00 O ATOM 630 CB ARG B 22 0.819 -13.664 -1.589 1.00 0.00 C ATOM 631 CG ARG B 22 1.444 -14.910 -0.958 1.00 0.00 C ATOM 632 CD ARG B 22 2.863 -14.588 -0.484 1.00 0.00 C ATOM 633 NE ARG B 22 3.798 -15.645 -0.959 1.00 0.00 N ATOM 634 CZ ARG B 22 3.989 -16.717 -0.238 1.00 0.00 C ATOM 635 NH1 ARG B 22 4.584 -16.626 0.919 1.00 0.00 N ATOM 636 NH2 ARG B 22 3.587 -17.878 -0.676 1.00 0.00 N ATOM 0 HA ARG B 22 0.497 -15.014 -3.234 1.00 0.00 H new ATOM 0 HB2 ARG B 22 1.496 -12.815 -1.492 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -0.100 -13.400 -1.066 1.00 0.00 H new ATOM 0 HG2 ARG B 22 0.837 -15.248 -0.118 1.00 0.00 H new ATOM 0 HG3 ARG B 22 1.468 -15.724 -1.682 1.00 0.00 H new ATOM 0 HD2 ARG B 22 3.173 -13.615 -0.866 1.00 0.00 H new ATOM 0 HD3 ARG B 22 2.889 -14.527 0.604 1.00 0.00 H new ATOM 0 HE ARG B 22 4.289 -15.532 -1.846 1.00 0.00 H new ATOM 0 HH11 ARG B 22 4.900 -15.718 1.260 1.00 0.00 H new ATOM 0 HH12 ARG B 22 4.734 -17.463 1.483 1.00 0.00 H new ATOM 0 HH21 ARG B 22 3.123 -17.949 -1.582 1.00 0.00 H new ATOM 0 HH22 ARG B 22 3.736 -18.715 -0.113 1.00 0.00 H new ATOM 650 N GLY B 23 -1.244 -12.307 -2.763 1.00 0.00 N ATOM 651 CA GLY B 23 -2.556 -11.674 -3.084 1.00 0.00 C ATOM 652 C GLY B 23 -2.613 -10.278 -2.462 1.00 0.00 C ATOM 653 O GLY B 23 -2.060 -10.037 -1.409 1.00 0.00 O ATOM 0 H GLY B 23 -0.732 -11.876 -1.993 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -2.686 -11.608 -4.164 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -3.372 -12.288 -2.702 1.00 0.00 H new ATOM 657 N PHE B 24 -3.273 -9.353 -3.105 1.00 0.00 N ATOM 658 CA PHE B 24 -3.353 -7.975 -2.546 1.00 0.00 C ATOM 659 C PHE B 24 -4.795 -7.472 -2.610 1.00 0.00 C ATOM 660 O PHE B 24 -5.719 -8.221 -2.859 1.00 0.00 O ATOM 661 CB PHE B 24 -2.455 -7.048 -3.364 1.00 0.00 C ATOM 662 CG PHE B 24 -2.827 -7.148 -4.824 1.00 0.00 C ATOM 663 CD1 PHE B 24 -4.061 -6.653 -5.271 1.00 0.00 C ATOM 664 CD2 PHE B 24 -1.940 -7.737 -5.733 1.00 0.00 C ATOM 665 CE1 PHE B 24 -4.404 -6.747 -6.627 1.00 0.00 C ATOM 666 CE2 PHE B 24 -2.283 -7.831 -7.087 1.00 0.00 C ATOM 667 CZ PHE B 24 -3.514 -7.336 -7.535 1.00 0.00 C ATOM 0 H PHE B 24 -3.759 -9.492 -3.991 1.00 0.00 H new ATOM 0 HA PHE B 24 -3.024 -7.986 -1.507 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.565 -6.020 -3.019 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -1.409 -7.321 -3.225 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -4.747 -6.200 -4.571 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -0.990 -8.119 -5.389 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -5.354 -6.366 -6.972 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -1.598 -8.286 -7.787 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.777 -7.408 -8.580 1.00 0.00 H new ATOM 677 N PHE B 25 -4.989 -6.203 -2.385 1.00 0.00 N ATOM 678 CA PHE B 25 -6.365 -5.634 -2.430 1.00 0.00 C ATOM 679 C PHE B 25 -6.325 -4.253 -3.090 1.00 0.00 C ATOM 680 O PHE B 25 -6.390 -3.236 -2.428 1.00 0.00 O ATOM 681 CB PHE B 25 -6.905 -5.498 -1.005 1.00 0.00 C ATOM 682 CG PHE B 25 -7.376 -6.872 -0.506 1.00 0.00 C ATOM 683 CD1 PHE B 25 -8.204 -7.684 -1.315 1.00 0.00 C ATOM 684 CD2 PHE B 25 -6.987 -7.344 0.764 1.00 0.00 C ATOM 685 CE1 PHE B 25 -8.628 -8.937 -0.854 1.00 0.00 C ATOM 686 CE2 PHE B 25 -7.420 -8.598 1.215 1.00 0.00 C ATOM 687 CZ PHE B 25 -8.238 -9.391 0.408 1.00 0.00 C ATOM 0 H PHE B 25 -4.251 -5.532 -2.171 1.00 0.00 H new ATOM 0 HA PHE B 25 -7.013 -6.295 -3.006 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -6.130 -5.105 -0.346 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.732 -4.788 -0.984 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -8.510 -7.337 -2.291 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -6.352 -6.736 1.392 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -9.259 -9.554 -1.477 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -7.120 -8.952 2.190 1.00 0.00 H new ATOM 0 HZ PHE B 25 -8.570 -10.357 0.760 1.00 0.00 H new ATOM 697 N TYR B 26 -6.221 -4.209 -4.390 1.00 0.00 N ATOM 698 CA TYR B 26 -6.178 -2.895 -5.092 1.00 0.00 C ATOM 699 C TYR B 26 -7.590 -2.318 -5.174 1.00 0.00 C ATOM 700 O TYR B 26 -8.005 -1.533 -4.346 1.00 0.00 O ATOM 701 CB TYR B 26 -5.620 -3.091 -6.504 1.00 0.00 C ATOM 702 CG TYR B 26 -5.880 -1.826 -7.336 1.00 0.00 C ATOM 703 CD1 TYR B 26 -5.840 -0.549 -6.731 1.00 0.00 C ATOM 704 CD2 TYR B 26 -6.166 -1.920 -8.713 1.00 0.00 C ATOM 705 CE1 TYR B 26 -6.079 0.601 -7.495 1.00 0.00 C ATOM 706 CE2 TYR B 26 -6.404 -0.763 -9.467 1.00 0.00 C ATOM 707 CZ TYR B 26 -6.360 0.493 -8.859 1.00 0.00 C ATOM 708 OH TYR B 26 -6.595 1.630 -9.605 1.00 0.00 O ATOM 0 H TYR B 26 -6.164 -5.027 -4.997 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.537 -2.207 -4.542 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.550 -3.296 -6.459 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -6.091 -3.953 -6.976 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -5.625 -0.459 -5.677 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -6.202 -2.889 -9.189 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -6.046 1.574 -7.028 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -6.622 -0.843 -10.522 1.00 0.00 H new ATOM 0 HH TYR B 26 -6.774 1.380 -10.536 1.00 0.00 H new