USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=10 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) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 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= -0.391 K(o=-0.39,f=-3.6!) USER MOD Single : A 18 ASN : amide:sc= -0.277 K(o=-0.28,f=-2.2!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 4 GLN :FLIP amide:sc= -0.0634 F(o=-0.78,f=-0.063) USER MOD Single : B 5 HIS : no HE2:sc= -13.5! C(o=-13!,f=-14!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.159 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 -6.094 3.576 -0.088 1.00 0.00 N ATOM 11 CA ILE A 2 -4.618 3.552 -0.294 1.00 0.00 C ATOM 12 C ILE A 2 -4.268 4.292 -1.587 1.00 0.00 C ATOM 13 O ILE A 2 -3.140 4.687 -1.801 1.00 0.00 O ATOM 14 CB ILE A 2 -4.141 2.103 -0.391 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.694 2.080 -0.884 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.027 1.333 -1.371 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.160 0.653 -0.816 1.00 0.00 C ATOM 0 HA ILE A 2 -4.127 4.042 0.547 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.201 1.634 0.591 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.641 2.452 -1.907 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.079 2.740 -0.272 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.684 0.301 -1.438 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.059 1.351 -1.020 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.971 1.798 -2.355 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.128 0.633 -1.167 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.200 0.298 0.214 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.770 0.006 -1.446 1.00 0.00 H new ATOM 29 N VAL A 3 -5.227 4.482 -2.452 1.00 0.00 N ATOM 30 CA VAL A 3 -4.944 5.195 -3.729 1.00 0.00 C ATOM 31 C VAL A 3 -4.534 6.637 -3.429 1.00 0.00 C ATOM 32 O VAL A 3 -3.367 6.956 -3.406 1.00 0.00 O ATOM 33 CB VAL A 3 -6.193 5.176 -4.606 1.00 0.00 C ATOM 34 CG1 VAL A 3 -5.864 5.756 -5.982 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.665 3.733 -4.760 1.00 0.00 C ATOM 0 H VAL A 3 -6.192 4.175 -2.330 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.130 4.698 -4.256 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.977 5.776 -4.144 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.757 5.741 -6.606 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.516 6.783 -5.870 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.083 5.158 -6.452 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.558 3.707 -5.385 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.878 3.141 -5.226 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.897 3.319 -3.779 1.00 0.00 H new ATOM 45 N GLU A 4 -5.476 7.511 -3.189 1.00 0.00 N ATOM 46 CA GLU A 4 -5.109 8.924 -2.884 1.00 0.00 C ATOM 47 C GLU A 4 -3.959 8.928 -1.882 1.00 0.00 C ATOM 48 O GLU A 4 -3.041 9.718 -1.979 1.00 0.00 O ATOM 49 CB GLU A 4 -6.316 9.654 -2.290 1.00 0.00 C ATOM 50 CG GLU A 4 -7.476 9.625 -3.287 1.00 0.00 C ATOM 51 CD GLU A 4 -8.775 9.290 -2.552 1.00 0.00 C ATOM 52 OE1 GLU A 4 -9.264 10.146 -1.833 1.00 0.00 O ATOM 53 OE2 GLU A 4 -9.260 8.183 -2.721 1.00 0.00 O ATOM 0 H GLU A 4 -6.476 7.309 -3.191 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.804 9.433 -3.798 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.615 9.181 -1.355 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.051 10.685 -2.055 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.566 10.591 -3.784 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.284 8.884 -4.063 1.00 0.00 H new ATOM 60 N GLN A 5 -3.990 8.039 -0.929 1.00 0.00 N ATOM 61 CA GLN A 5 -2.883 7.985 0.061 1.00 0.00 C ATOM 62 C GLN A 5 -1.567 7.823 -0.693 1.00 0.00 C ATOM 63 O GLN A 5 -0.547 8.361 -0.312 1.00 0.00 O ATOM 64 CB GLN A 5 -3.089 6.790 0.995 1.00 0.00 C ATOM 65 CG GLN A 5 -2.222 6.963 2.243 1.00 0.00 C ATOM 66 CD GLN A 5 -3.078 6.755 3.494 1.00 0.00 C ATOM 67 OE1 GLN A 5 -3.547 5.662 3.748 1.00 0.00 O ATOM 68 NE2 GLN A 5 -3.305 7.763 4.291 1.00 0.00 N ATOM 0 H GLN A 5 -4.731 7.351 -0.794 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.865 8.900 0.653 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.139 6.712 1.277 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.827 5.865 0.482 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -1.400 6.247 2.229 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.778 7.958 2.255 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -2.912 8.680 4.078 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -3.876 7.634 5.127 1.00 0.00 H new ATOM 77 N CYS A 6 -1.584 7.085 -1.772 1.00 0.00 N ATOM 78 CA CYS A 6 -0.336 6.890 -2.559 1.00 0.00 C ATOM 79 C CYS A 6 -0.402 7.724 -3.841 1.00 0.00 C ATOM 80 O CYS A 6 0.570 7.846 -4.560 1.00 0.00 O ATOM 81 CB CYS A 6 -0.179 5.409 -2.903 1.00 0.00 C ATOM 82 SG CYS A 6 -0.014 4.443 -1.376 1.00 0.00 S ATOM 0 H CYS A 6 -2.408 6.610 -2.140 1.00 0.00 H new ATOM 0 HA CYS A 6 0.523 7.213 -1.971 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.042 5.064 -3.472 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.698 5.263 -3.534 1.00 0.00 H new ATOM 87 N CYS A 7 -1.534 8.310 -4.130 1.00 0.00 N ATOM 88 CA CYS A 7 -1.647 9.144 -5.358 1.00 0.00 C ATOM 89 C CYS A 7 -1.511 10.612 -4.960 1.00 0.00 C ATOM 90 O CYS A 7 -0.681 11.333 -5.475 1.00 0.00 O ATOM 91 CB CYS A 7 -3.008 8.909 -6.017 1.00 0.00 C ATOM 92 SG CYS A 7 -2.884 9.249 -7.790 1.00 0.00 S ATOM 0 H CYS A 7 -2.383 8.246 -3.568 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.863 8.876 -6.067 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.330 7.881 -5.854 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.760 9.554 -5.563 1.00 0.00 H new ATOM 97 N THR A 8 -2.308 11.055 -4.027 1.00 0.00 N ATOM 98 CA THR A 8 -2.205 12.469 -3.576 1.00 0.00 C ATOM 99 C THR A 8 -0.853 12.647 -2.877 1.00 0.00 C ATOM 100 O THR A 8 -0.333 13.739 -2.757 1.00 0.00 O ATOM 101 CB THR A 8 -3.355 12.776 -2.611 1.00 0.00 C ATOM 102 OG1 THR A 8 -3.533 14.183 -2.520 1.00 0.00 O ATOM 103 CG2 THR A 8 -3.041 12.209 -1.226 1.00 0.00 C ATOM 0 H THR A 8 -3.024 10.500 -3.559 1.00 0.00 H new ATOM 0 HA THR A 8 -2.273 13.154 -4.421 1.00 0.00 H new ATOM 0 HB THR A 8 -4.269 12.315 -2.985 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.269 14.380 -1.904 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.864 12.432 -0.547 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.910 11.129 -1.296 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.125 12.661 -0.847 1.00 0.00 H new ATOM 111 N SER A 9 -0.285 11.561 -2.433 1.00 0.00 N ATOM 112 CA SER A 9 1.037 11.602 -1.751 1.00 0.00 C ATOM 113 C SER A 9 1.666 10.213 -1.873 1.00 0.00 C ATOM 114 O SER A 9 0.968 9.224 -1.948 1.00 0.00 O ATOM 115 CB SER A 9 0.849 11.960 -0.276 1.00 0.00 C ATOM 116 OG SER A 9 1.522 13.181 0.000 1.00 0.00 O ATOM 0 H SER A 9 -0.690 10.629 -2.516 1.00 0.00 H new ATOM 0 HA SER A 9 1.680 12.354 -2.208 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.212 12.056 -0.046 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.242 11.164 0.356 1.00 0.00 H new ATOM 0 HG SER A 9 1.402 13.414 0.944 1.00 0.00 H new ATOM 122 N ILE A 10 2.965 10.114 -1.916 1.00 0.00 N ATOM 123 CA ILE A 10 3.589 8.766 -2.058 1.00 0.00 C ATOM 124 C ILE A 10 3.628 8.048 -0.707 1.00 0.00 C ATOM 125 O ILE A 10 3.877 8.644 0.322 1.00 0.00 O ATOM 126 CB ILE A 10 5.002 8.904 -2.612 1.00 0.00 C ATOM 127 CG1 ILE A 10 5.823 9.840 -1.742 1.00 0.00 C ATOM 128 CG2 ILE A 10 4.943 9.474 -4.020 1.00 0.00 C ATOM 129 CD1 ILE A 10 7.267 9.359 -1.767 1.00 0.00 C ATOM 0 H ILE A 10 3.616 10.897 -1.860 1.00 0.00 H new ATOM 0 HA ILE A 10 2.988 8.176 -2.749 1.00 0.00 H new ATOM 0 HB ILE A 10 5.468 7.918 -2.623 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.755 10.863 -2.113 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.441 9.845 -0.721 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.954 9.572 -4.415 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.367 8.805 -4.659 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.466 10.454 -3.996 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.880 10.015 -1.149 1.00 0.00 H new ATOM 0 HD12 ILE A 10 7.318 8.342 -1.378 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.638 9.375 -2.792 1.00 0.00 H new ATOM 141 N CYS A 11 3.381 6.763 -0.711 1.00 0.00 N ATOM 142 CA CYS A 11 3.399 5.988 0.564 1.00 0.00 C ATOM 143 C CYS A 11 4.734 5.249 0.688 1.00 0.00 C ATOM 144 O CYS A 11 5.760 5.719 0.237 1.00 0.00 O ATOM 145 CB CYS A 11 2.257 4.965 0.561 1.00 0.00 C ATOM 146 SG CYS A 11 0.730 5.745 -0.017 1.00 0.00 S ATOM 0 H CYS A 11 3.167 6.217 -1.545 1.00 0.00 H new ATOM 0 HA CYS A 11 3.274 6.671 1.404 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.512 4.124 -0.084 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.113 4.565 1.565 1.00 0.00 H new ATOM 151 N SER A 12 4.726 4.090 1.292 1.00 0.00 N ATOM 152 CA SER A 12 5.986 3.316 1.441 1.00 0.00 C ATOM 153 C SER A 12 5.690 1.828 1.248 1.00 0.00 C ATOM 154 O SER A 12 4.799 1.281 1.866 1.00 0.00 O ATOM 155 CB SER A 12 6.568 3.547 2.836 1.00 0.00 C ATOM 156 OG SER A 12 7.873 2.988 2.898 1.00 0.00 O ATOM 0 H SER A 12 3.897 3.648 1.689 1.00 0.00 H new ATOM 0 HA SER A 12 6.707 3.645 0.693 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.606 4.614 3.055 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.928 3.090 3.590 1.00 0.00 H new ATOM 0 HG SER A 12 8.250 3.136 3.790 1.00 0.00 H new ATOM 162 N LEU A 13 6.429 1.174 0.391 1.00 0.00 N ATOM 163 CA LEU A 13 6.194 -0.278 0.152 1.00 0.00 C ATOM 164 C LEU A 13 5.913 -0.973 1.484 1.00 0.00 C ATOM 165 O LEU A 13 5.093 -1.867 1.569 1.00 0.00 O ATOM 166 CB LEU A 13 7.435 -0.896 -0.495 1.00 0.00 C ATOM 167 CG LEU A 13 7.852 -0.062 -1.707 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.981 0.891 -1.308 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.342 -0.990 -2.820 1.00 0.00 C ATOM 0 H LEU A 13 7.187 1.585 -0.154 1.00 0.00 H new ATOM 0 HA LEU A 13 5.339 -0.404 -0.512 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.250 -0.939 0.227 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.226 -1.921 -0.801 1.00 0.00 H new ATOM 0 HG LEU A 13 6.997 0.514 -2.061 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.278 1.485 -2.172 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.635 1.553 -0.514 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.835 0.315 -0.953 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.639 -0.396 -3.684 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.196 -1.566 -2.464 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.540 -1.670 -3.106 1.00 0.00 H new ATOM 181 N TYR A 14 6.582 -0.565 2.527 1.00 0.00 N ATOM 182 CA TYR A 14 6.349 -1.194 3.852 1.00 0.00 C ATOM 183 C TYR A 14 4.852 -1.173 4.157 1.00 0.00 C ATOM 184 O TYR A 14 4.272 -2.165 4.553 1.00 0.00 O ATOM 185 CB TYR A 14 7.100 -0.409 4.930 1.00 0.00 C ATOM 186 CG TYR A 14 8.488 -1.033 5.138 1.00 0.00 C ATOM 187 CD1 TYR A 14 8.641 -2.437 5.201 1.00 0.00 C ATOM 188 CD2 TYR A 14 9.629 -0.215 5.267 1.00 0.00 C ATOM 189 CE1 TYR A 14 9.909 -3.000 5.392 1.00 0.00 C ATOM 190 CE2 TYR A 14 10.892 -0.790 5.458 1.00 0.00 C ATOM 191 CZ TYR A 14 11.031 -2.178 5.521 1.00 0.00 C ATOM 192 OH TYR A 14 12.278 -2.739 5.709 1.00 0.00 O ATOM 0 H TYR A 14 7.281 0.178 2.516 1.00 0.00 H new ATOM 0 HA TYR A 14 6.709 -2.223 3.839 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.199 0.635 4.633 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.538 -0.423 5.864 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.777 -3.078 5.102 1.00 0.00 H new ATOM 0 HD2 TYR A 14 9.529 0.859 5.218 1.00 0.00 H new ATOM 0 HE1 TYR A 14 10.020 -4.073 5.440 1.00 0.00 H new ATOM 0 HE2 TYR A 14 11.762 -0.157 5.557 1.00 0.00 H new ATOM 0 HH TYR A 14 12.949 -2.028 5.778 1.00 0.00 H new ATOM 202 N GLN A 15 4.220 -0.046 3.969 1.00 0.00 N ATOM 203 CA GLN A 15 2.759 0.047 4.241 1.00 0.00 C ATOM 204 C GLN A 15 2.004 -0.879 3.286 1.00 0.00 C ATOM 205 O GLN A 15 1.087 -1.573 3.676 1.00 0.00 O ATOM 206 CB GLN A 15 2.292 1.489 4.027 1.00 0.00 C ATOM 207 CG GLN A 15 3.076 2.422 4.951 1.00 0.00 C ATOM 208 CD GLN A 15 2.123 3.440 5.582 1.00 0.00 C ATOM 209 OE1 GLN A 15 0.933 3.409 5.337 1.00 0.00 O ATOM 210 NE2 GLN A 15 2.600 4.349 6.388 1.00 0.00 N ATOM 0 H GLN A 15 4.654 0.815 3.638 1.00 0.00 H new ATOM 0 HA GLN A 15 2.561 -0.251 5.271 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.441 1.780 2.987 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.224 1.571 4.231 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.575 1.845 5.729 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.854 2.938 4.388 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.599 4.375 6.594 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.974 5.033 6.812 1.00 0.00 H new ATOM 219 N LEU A 16 2.381 -0.895 2.035 1.00 0.00 N ATOM 220 CA LEU A 16 1.676 -1.779 1.066 1.00 0.00 C ATOM 221 C LEU A 16 1.780 -3.223 1.533 1.00 0.00 C ATOM 222 O LEU A 16 0.848 -3.994 1.420 1.00 0.00 O ATOM 223 CB LEU A 16 2.307 -1.644 -0.321 1.00 0.00 C ATOM 224 CG LEU A 16 2.373 -0.168 -0.713 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.003 -0.033 -2.100 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.962 0.424 -0.734 1.00 0.00 C ATOM 0 H LEU A 16 3.141 -0.338 1.646 1.00 0.00 H new ATOM 0 HA LEU A 16 0.628 -1.485 1.010 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.308 -2.075 -0.320 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.721 -2.199 -1.054 1.00 0.00 H new ATOM 0 HG LEU A 16 2.980 0.370 0.015 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.049 1.020 -2.378 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.011 -0.449 -2.084 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.399 -0.574 -2.828 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.013 1.476 -1.014 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.352 -0.115 -1.459 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.515 0.333 0.256 1.00 0.00 H new ATOM 238 N GLU A 17 2.902 -3.593 2.069 1.00 0.00 N ATOM 239 CA GLU A 17 3.055 -4.987 2.556 1.00 0.00 C ATOM 240 C GLU A 17 1.881 -5.299 3.481 1.00 0.00 C ATOM 241 O GLU A 17 1.500 -6.439 3.670 1.00 0.00 O ATOM 242 CB GLU A 17 4.372 -5.124 3.324 1.00 0.00 C ATOM 243 CG GLU A 17 5.441 -5.710 2.401 1.00 0.00 C ATOM 244 CD GLU A 17 6.097 -6.915 3.079 1.00 0.00 C ATOM 245 OE1 GLU A 17 6.429 -6.804 4.248 1.00 0.00 O ATOM 246 OE2 GLU A 17 6.256 -7.928 2.418 1.00 0.00 O ATOM 0 H GLU A 17 3.718 -2.994 2.192 1.00 0.00 H new ATOM 0 HA GLU A 17 3.067 -5.682 1.716 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.691 -4.151 3.696 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.234 -5.768 4.193 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.993 -6.011 1.454 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.193 -4.955 2.172 1.00 0.00 H new ATOM 253 N ASN A 18 1.294 -4.277 4.043 1.00 0.00 N ATOM 254 CA ASN A 18 0.130 -4.476 4.951 1.00 0.00 C ATOM 255 C ASN A 18 -1.145 -4.642 4.121 1.00 0.00 C ATOM 256 O ASN A 18 -2.243 -4.597 4.639 1.00 0.00 O ATOM 257 CB ASN A 18 -0.015 -3.260 5.870 1.00 0.00 C ATOM 258 CG ASN A 18 1.178 -3.192 6.825 1.00 0.00 C ATOM 259 OD1 ASN A 18 2.315 -3.244 6.401 1.00 0.00 O ATOM 260 ND2 ASN A 18 0.966 -3.075 8.107 1.00 0.00 N ATOM 0 H ASN A 18 1.574 -3.305 3.910 1.00 0.00 H new ATOM 0 HA ASN A 18 0.290 -5.370 5.553 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.071 -2.348 5.276 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.944 -3.329 6.437 1.00 0.00 H new ATOM 0 HD21 ASN A 18 1.755 -3.027 8.752 1.00 0.00 H new ATOM 0 HD22 ASN A 18 0.012 -3.031 8.464 1.00 0.00 H new ATOM 267 N TYR A 19 -1.012 -4.860 2.840 1.00 0.00 N ATOM 268 CA TYR A 19 -2.210 -5.059 1.986 1.00 0.00 C ATOM 269 C TYR A 19 -1.978 -6.345 1.217 1.00 0.00 C ATOM 270 O TYR A 19 -2.456 -6.536 0.117 1.00 0.00 O ATOM 271 CB TYR A 19 -2.366 -3.893 1.004 1.00 0.00 C ATOM 272 CG TYR A 19 -2.427 -2.570 1.781 1.00 0.00 C ATOM 273 CD1 TYR A 19 -3.202 -2.462 2.958 1.00 0.00 C ATOM 274 CD2 TYR A 19 -1.707 -1.443 1.332 1.00 0.00 C ATOM 275 CE1 TYR A 19 -3.251 -1.252 3.660 1.00 0.00 C ATOM 276 CE2 TYR A 19 -1.764 -0.239 2.043 1.00 0.00 C ATOM 277 CZ TYR A 19 -2.535 -0.144 3.203 1.00 0.00 C ATOM 278 OH TYR A 19 -2.587 1.046 3.901 1.00 0.00 O ATOM 0 H TYR A 19 -0.119 -4.908 2.350 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.116 -5.108 2.590 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.529 -3.878 0.306 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.273 -4.021 0.413 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.758 -3.316 3.317 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.109 -1.510 0.435 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.845 -1.175 4.559 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.210 0.619 1.693 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.032 1.715 3.449 1.00 0.00 H new ATOM 288 N CYS A 20 -1.205 -7.218 1.797 1.00 0.00 N ATOM 289 CA CYS A 20 -0.875 -8.489 1.131 1.00 0.00 C ATOM 290 C CYS A 20 -1.453 -9.660 1.929 1.00 0.00 C ATOM 291 O CYS A 20 -1.145 -9.847 3.090 1.00 0.00 O ATOM 292 CB CYS A 20 0.643 -8.599 1.071 1.00 0.00 C ATOM 293 SG CYS A 20 1.335 -7.030 0.500 1.00 0.00 S ATOM 0 H CYS A 20 -0.786 -7.095 2.719 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.299 -8.517 0.127 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.040 -8.848 2.055 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.934 -9.405 0.397 1.00 0.00 H new ATOM 366 N GLN B 4 7.477 7.836 -4.567 1.00 0.00 N ATOM 367 CA GLN B 4 6.731 6.550 -4.526 1.00 0.00 C ATOM 368 C GLN B 4 5.230 6.797 -4.723 1.00 0.00 C ATOM 369 O GLN B 4 4.430 6.542 -3.843 1.00 0.00 O ATOM 370 CB GLN B 4 6.959 5.875 -3.171 1.00 0.00 C ATOM 371 CG GLN B 4 8.412 5.402 -3.072 1.00 0.00 C ATOM 372 CD GLN B 4 8.867 5.446 -1.612 1.00 0.00 C ATOM 373 OE1 GLN B 4 9.110 6.599 -1.051 1.00 0.00 O flip ATOM 374 NE2 GLN B 4 9.007 4.419 -0.977 1.00 0.00 N flip ATOM 0 HA GLN B 4 7.092 5.907 -5.328 1.00 0.00 H new ATOM 0 HB2 GLN B 4 6.737 6.573 -2.364 1.00 0.00 H new ATOM 0 HB3 GLN B 4 6.282 5.029 -3.056 1.00 0.00 H new ATOM 0 HG2 GLN B 4 8.502 4.388 -3.461 1.00 0.00 H new ATOM 0 HG3 GLN B 4 9.054 6.036 -3.683 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.817 3.518 -1.416 1.00 0.00 H new ATOM 0 HE22 GLN B 4 9.315 4.458 -0.005 1.00 0.00 H new ATOM 383 N HIS B 5 4.835 7.285 -5.875 1.00 0.00 N ATOM 384 CA HIS B 5 3.382 7.534 -6.119 1.00 0.00 C ATOM 385 C HIS B 5 2.760 6.295 -6.752 1.00 0.00 C ATOM 386 O HIS B 5 3.305 5.706 -7.663 1.00 0.00 O ATOM 387 CB HIS B 5 3.199 8.746 -7.042 1.00 0.00 C ATOM 388 CG HIS B 5 2.847 9.955 -6.213 1.00 0.00 C ATOM 389 ND1 HIS B 5 3.785 10.922 -5.908 1.00 0.00 N ATOM 390 CD2 HIS B 5 1.674 10.323 -5.616 1.00 0.00 C ATOM 391 CE1 HIS B 5 3.164 11.832 -5.140 1.00 0.00 C ATOM 392 NE2 HIS B 5 1.870 11.507 -4.937 1.00 0.00 N ATOM 0 H HIS B 5 5.453 7.520 -6.652 1.00 0.00 H new ATOM 0 HA HIS B 5 2.888 7.745 -5.171 1.00 0.00 H new ATOM 0 HB2 HIS B 5 4.114 8.931 -7.605 1.00 0.00 H new ATOM 0 HB3 HIS B 5 2.412 8.548 -7.770 1.00 0.00 H new ATOM 0 HD1 HIS B 5 4.760 10.941 -6.208 1.00 0.00 H new ATOM 0 HD2 HIS B 5 0.745 9.775 -5.668 1.00 0.00 H new ATOM 0 HE1 HIS B 5 3.640 12.713 -4.736 1.00 0.00 H new ATOM 400 N LEU B 6 1.633 5.877 -6.248 1.00 0.00 N ATOM 401 CA LEU B 6 0.986 4.655 -6.787 1.00 0.00 C ATOM 402 C LEU B 6 -0.444 4.967 -7.222 1.00 0.00 C ATOM 403 O LEU B 6 -1.369 4.940 -6.434 1.00 0.00 O ATOM 404 CB LEU B 6 0.975 3.584 -5.698 1.00 0.00 C ATOM 405 CG LEU B 6 2.414 3.210 -5.332 1.00 0.00 C ATOM 406 CD1 LEU B 6 3.192 2.861 -6.601 1.00 0.00 C ATOM 407 CD2 LEU B 6 3.095 4.386 -4.631 1.00 0.00 C ATOM 0 H LEU B 6 1.133 6.332 -5.484 1.00 0.00 H new ATOM 0 HA LEU B 6 1.542 4.297 -7.654 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.449 3.952 -4.817 1.00 0.00 H new ATOM 0 HB3 LEU B 6 0.437 2.702 -6.046 1.00 0.00 H new ATOM 0 HG LEU B 6 2.398 2.350 -4.663 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.216 2.595 -6.338 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.715 2.018 -7.100 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.201 3.721 -7.271 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.118 4.113 -4.373 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.106 5.249 -5.296 1.00 0.00 H new ATOM 0 HD23 LEU B 6 2.546 4.635 -3.723 1.00 0.00 H new ATOM 419 N CYS B 7 -0.626 5.261 -8.476 1.00 0.00 N ATOM 420 CA CYS B 7 -1.989 5.573 -8.981 1.00 0.00 C ATOM 421 C CYS B 7 -2.385 4.557 -10.056 1.00 0.00 C ATOM 422 O CYS B 7 -1.605 4.220 -10.925 1.00 0.00 O ATOM 423 CB CYS B 7 -2.003 6.978 -9.583 1.00 0.00 C ATOM 424 SG CYS B 7 -1.301 8.151 -8.398 1.00 0.00 S ATOM 0 H CYS B 7 0.114 5.299 -9.177 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.698 5.523 -8.155 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -1.429 6.994 -10.509 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.023 7.267 -9.835 1.00 0.00 H new ATOM 429 N GLY B 8 -3.598 4.075 -10.009 1.00 0.00 N ATOM 430 CA GLY B 8 -4.056 3.091 -11.031 1.00 0.00 C ATOM 431 C GLY B 8 -3.241 1.799 -10.927 1.00 0.00 C ATOM 432 O GLY B 8 -3.222 1.143 -9.903 1.00 0.00 O ATOM 0 H GLY B 8 -4.293 4.321 -9.304 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -5.115 2.874 -10.888 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -3.950 3.517 -12.029 1.00 0.00 H new ATOM 436 N SER B 9 -2.575 1.424 -11.986 1.00 0.00 N ATOM 437 CA SER B 9 -1.772 0.170 -11.958 1.00 0.00 C ATOM 438 C SER B 9 -0.638 0.307 -10.945 1.00 0.00 C ATOM 439 O SER B 9 -0.385 -0.587 -10.165 1.00 0.00 O ATOM 440 CB SER B 9 -1.185 -0.094 -13.343 1.00 0.00 C ATOM 441 OG SER B 9 -1.576 0.948 -14.227 1.00 0.00 O ATOM 0 H SER B 9 -2.553 1.933 -12.870 1.00 0.00 H new ATOM 0 HA SER B 9 -2.416 -0.661 -11.671 1.00 0.00 H new ATOM 0 HB2 SER B 9 -0.098 -0.148 -13.285 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.533 -1.056 -13.720 1.00 0.00 H new ATOM 0 HG SER B 9 -1.199 0.781 -15.116 1.00 0.00 H new ATOM 447 N ASP B 10 0.047 1.418 -10.946 1.00 0.00 N ATOM 448 CA ASP B 10 1.161 1.591 -9.970 1.00 0.00 C ATOM 449 C ASP B 10 0.674 1.141 -8.594 1.00 0.00 C ATOM 450 O ASP B 10 1.441 0.698 -7.763 1.00 0.00 O ATOM 451 CB ASP B 10 1.578 3.061 -9.908 1.00 0.00 C ATOM 452 CG ASP B 10 1.581 3.654 -11.318 1.00 0.00 C ATOM 453 OD1 ASP B 10 2.132 3.023 -12.204 1.00 0.00 O ATOM 454 OD2 ASP B 10 1.032 4.732 -11.487 1.00 0.00 O ATOM 0 H ASP B 10 -0.114 2.206 -11.573 1.00 0.00 H new ATOM 0 HA ASP B 10 2.019 0.995 -10.280 1.00 0.00 H new ATOM 0 HB2 ASP B 10 0.891 3.618 -9.270 1.00 0.00 H new ATOM 0 HB3 ASP B 10 2.569 3.150 -9.463 1.00 0.00 H new ATOM 459 N LEU B 11 -0.602 1.247 -8.354 1.00 0.00 N ATOM 460 CA LEU B 11 -1.156 0.822 -7.041 1.00 0.00 C ATOM 461 C LEU B 11 -1.171 -0.705 -6.977 1.00 0.00 C ATOM 462 O LEU B 11 -0.842 -1.294 -5.967 1.00 0.00 O ATOM 463 CB LEU B 11 -2.582 1.367 -6.899 1.00 0.00 C ATOM 464 CG LEU B 11 -2.908 1.648 -5.427 1.00 0.00 C ATOM 465 CD1 LEU B 11 -1.775 2.444 -4.779 1.00 0.00 C ATOM 466 CD2 LEU B 11 -4.195 2.467 -5.350 1.00 0.00 C ATOM 0 H LEU B 11 -1.288 1.612 -9.015 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.541 1.210 -6.229 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.687 2.282 -7.482 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -3.294 0.648 -7.304 1.00 0.00 H new ATOM 0 HG LEU B 11 -3.028 0.701 -4.901 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.018 2.638 -3.734 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -0.849 1.872 -4.837 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -1.649 3.391 -5.304 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.434 2.671 -4.306 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -4.060 3.408 -5.882 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -5.011 1.906 -5.806 1.00 0.00 H new ATOM 478 N VAL B 12 -1.536 -1.354 -8.050 1.00 0.00 N ATOM 479 CA VAL B 12 -1.552 -2.839 -8.036 1.00 0.00 C ATOM 480 C VAL B 12 -0.164 -3.359 -8.427 1.00 0.00 C ATOM 481 O VAL B 12 0.280 -4.387 -7.957 1.00 0.00 O ATOM 482 CB VAL B 12 -2.634 -3.347 -9.006 1.00 0.00 C ATOM 483 CG1 VAL B 12 -2.025 -3.737 -10.359 1.00 0.00 C ATOM 484 CG2 VAL B 12 -3.319 -4.566 -8.393 1.00 0.00 C ATOM 0 H VAL B 12 -1.821 -0.921 -8.928 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.790 -3.208 -7.038 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.355 -2.547 -9.172 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -2.813 -4.092 -11.024 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -1.539 -2.868 -10.803 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -1.290 -4.528 -10.213 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.087 -4.932 -9.074 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.582 -5.350 -8.222 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.778 -4.287 -7.445 1.00 0.00 H new ATOM 494 N GLU B 13 0.526 -2.646 -9.275 1.00 0.00 N ATOM 495 CA GLU B 13 1.885 -3.091 -9.681 1.00 0.00 C ATOM 496 C GLU B 13 2.819 -2.947 -8.485 1.00 0.00 C ATOM 497 O GLU B 13 3.638 -3.801 -8.209 1.00 0.00 O ATOM 498 CB GLU B 13 2.387 -2.228 -10.839 1.00 0.00 C ATOM 499 CG GLU B 13 3.122 -3.108 -11.850 1.00 0.00 C ATOM 500 CD GLU B 13 4.534 -2.563 -12.071 1.00 0.00 C ATOM 501 OE1 GLU B 13 4.746 -1.395 -11.792 1.00 0.00 O ATOM 502 OE2 GLU B 13 5.378 -3.323 -12.516 1.00 0.00 O ATOM 0 H GLU B 13 0.206 -1.777 -9.702 1.00 0.00 H new ATOM 0 HA GLU B 13 1.856 -4.131 -10.007 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.549 -1.724 -11.321 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.054 -1.451 -10.465 1.00 0.00 H new ATOM 0 HG2 GLU B 13 3.170 -4.135 -11.487 1.00 0.00 H new ATOM 0 HG3 GLU B 13 2.577 -3.129 -12.794 1.00 0.00 H new ATOM 509 N ALA B 14 2.682 -1.876 -7.761 1.00 0.00 N ATOM 510 CA ALA B 14 3.536 -1.673 -6.561 1.00 0.00 C ATOM 511 C ALA B 14 3.205 -2.768 -5.552 1.00 0.00 C ATOM 512 O ALA B 14 4.074 -3.455 -5.052 1.00 0.00 O ATOM 513 CB ALA B 14 3.243 -0.302 -5.948 1.00 0.00 C ATOM 0 H ALA B 14 2.013 -1.129 -7.948 1.00 0.00 H new ATOM 0 HA ALA B 14 4.590 -1.718 -6.835 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.870 -0.155 -5.069 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.456 0.477 -6.680 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.194 -0.250 -5.658 1.00 0.00 H new ATOM 519 N LEU B 15 1.944 -2.946 -5.264 1.00 0.00 N ATOM 520 CA LEU B 15 1.537 -4.003 -4.308 1.00 0.00 C ATOM 521 C LEU B 15 1.931 -5.366 -4.879 1.00 0.00 C ATOM 522 O LEU B 15 2.133 -6.321 -4.158 1.00 0.00 O ATOM 523 CB LEU B 15 0.022 -3.943 -4.121 1.00 0.00 C ATOM 524 CG LEU B 15 -0.303 -3.139 -2.866 1.00 0.00 C ATOM 525 CD1 LEU B 15 -0.887 -1.780 -3.253 1.00 0.00 C ATOM 526 CD2 LEU B 15 -1.322 -3.907 -2.035 1.00 0.00 C ATOM 0 H LEU B 15 1.177 -2.399 -5.655 1.00 0.00 H new ATOM 0 HA LEU B 15 2.030 -3.854 -3.347 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.445 -3.483 -4.992 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.385 -4.951 -4.036 1.00 0.00 H new ATOM 0 HG LEU B 15 0.609 -2.984 -2.289 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.116 -1.212 -2.351 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.162 -1.230 -3.853 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.799 -1.927 -3.831 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.560 -3.339 -1.136 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -2.229 -4.057 -2.620 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.907 -4.875 -1.754 1.00 0.00 H new ATOM 538 N TYR B 16 2.045 -5.457 -6.176 1.00 0.00 N ATOM 539 CA TYR B 16 2.433 -6.751 -6.802 1.00 0.00 C ATOM 540 C TYR B 16 3.853 -7.116 -6.367 1.00 0.00 C ATOM 541 O TYR B 16 4.189 -8.273 -6.215 1.00 0.00 O ATOM 542 CB TYR B 16 2.388 -6.613 -8.326 1.00 0.00 C ATOM 543 CG TYR B 16 1.250 -7.479 -8.883 1.00 0.00 C ATOM 544 CD1 TYR B 16 1.239 -8.875 -8.667 1.00 0.00 C ATOM 545 CD2 TYR B 16 0.197 -6.893 -9.616 1.00 0.00 C ATOM 546 CE1 TYR B 16 0.197 -9.660 -9.178 1.00 0.00 C ATOM 547 CE2 TYR B 16 -0.840 -7.688 -10.122 1.00 0.00 C ATOM 548 CZ TYR B 16 -0.839 -9.067 -9.904 1.00 0.00 C ATOM 549 OH TYR B 16 -1.863 -9.845 -10.406 1.00 0.00 O ATOM 0 H TYR B 16 1.886 -4.690 -6.829 1.00 0.00 H new ATOM 0 HA TYR B 16 1.741 -7.532 -6.487 1.00 0.00 H new ATOM 0 HB2 TYR B 16 2.235 -5.570 -8.603 1.00 0.00 H new ATOM 0 HB3 TYR B 16 3.340 -6.922 -8.758 1.00 0.00 H new ATOM 0 HD1 TYR B 16 2.037 -9.339 -8.106 1.00 0.00 H new ATOM 0 HD2 TYR B 16 0.190 -5.827 -9.788 1.00 0.00 H new ATOM 0 HE1 TYR B 16 0.195 -10.727 -9.010 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -1.643 -7.232 -10.683 1.00 0.00 H new ATOM 0 HH TYR B 16 -2.502 -9.276 -10.884 1.00 0.00 H new ATOM 559 N LEU B 17 4.687 -6.132 -6.164 1.00 0.00 N ATOM 560 CA LEU B 17 6.086 -6.417 -5.737 1.00 0.00 C ATOM 561 C LEU B 17 6.158 -6.444 -4.209 1.00 0.00 C ATOM 562 O LEU B 17 6.895 -7.215 -3.627 1.00 0.00 O ATOM 563 CB LEU B 17 7.014 -5.326 -6.274 1.00 0.00 C ATOM 564 CG LEU B 17 6.765 -5.136 -7.771 1.00 0.00 C ATOM 565 CD1 LEU B 17 7.618 -3.977 -8.290 1.00 0.00 C ATOM 566 CD2 LEU B 17 7.141 -6.419 -8.516 1.00 0.00 C ATOM 0 H LEU B 17 4.460 -5.144 -6.275 1.00 0.00 H new ATOM 0 HA LEU B 17 6.397 -7.385 -6.131 1.00 0.00 H new ATOM 0 HB2 LEU B 17 6.838 -4.390 -5.744 1.00 0.00 H new ATOM 0 HB3 LEU B 17 8.054 -5.600 -6.099 1.00 0.00 H new ATOM 0 HG LEU B 17 5.711 -4.913 -7.938 1.00 0.00 H new ATOM 0 HD11 LEU B 17 7.439 -3.843 -9.357 1.00 0.00 H new ATOM 0 HD12 LEU B 17 7.351 -3.063 -7.760 1.00 0.00 H new ATOM 0 HD13 LEU B 17 8.672 -4.198 -8.124 1.00 0.00 H new ATOM 0 HD21 LEU B 17 6.964 -6.285 -9.583 1.00 0.00 H new ATOM 0 HD22 LEU B 17 8.195 -6.642 -8.348 1.00 0.00 H new ATOM 0 HD23 LEU B 17 6.532 -7.245 -8.148 1.00 0.00 H new ATOM 578 N VAL B 18 5.397 -5.608 -3.553 1.00 0.00 N ATOM 579 CA VAL B 18 5.427 -5.593 -2.063 1.00 0.00 C ATOM 580 C VAL B 18 4.889 -6.920 -1.532 1.00 0.00 C ATOM 581 O VAL B 18 5.348 -7.441 -0.535 1.00 0.00 O ATOM 582 CB VAL B 18 4.565 -4.434 -1.543 1.00 0.00 C ATOM 583 CG1 VAL B 18 4.742 -3.219 -2.452 1.00 0.00 C ATOM 584 CG2 VAL B 18 3.090 -4.843 -1.531 1.00 0.00 C ATOM 0 H VAL B 18 4.759 -4.938 -3.983 1.00 0.00 H new ATOM 0 HA VAL B 18 6.452 -5.457 -1.719 1.00 0.00 H new ATOM 0 HB VAL B 18 4.878 -4.186 -0.529 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.130 -2.396 -2.083 1.00 0.00 H new ATOM 0 HG12 VAL B 18 5.790 -2.918 -2.457 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.433 -3.475 -3.465 1.00 0.00 H new ATOM 0 HG21 VAL B 18 2.486 -4.015 -1.161 1.00 0.00 H new ATOM 0 HG22 VAL B 18 2.775 -5.098 -2.543 1.00 0.00 H new ATOM 0 HG23 VAL B 18 2.958 -5.708 -0.881 1.00 0.00 H new ATOM 594 N CYS B 19 3.911 -7.462 -2.194 1.00 0.00 N ATOM 595 CA CYS B 19 3.322 -8.751 -1.741 1.00 0.00 C ATOM 596 C CYS B 19 3.945 -9.905 -2.529 1.00 0.00 C ATOM 597 O CYS B 19 3.967 -11.036 -2.084 1.00 0.00 O ATOM 598 CB CYS B 19 1.809 -8.725 -1.974 1.00 0.00 C ATOM 599 SG CYS B 19 1.150 -7.102 -1.513 1.00 0.00 S ATOM 0 H CYS B 19 3.490 -7.067 -3.035 1.00 0.00 H new ATOM 0 HA CYS B 19 3.524 -8.892 -0.679 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.589 -8.934 -3.021 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.327 -9.505 -1.385 1.00 0.00 H new ATOM 604 N GLY B 20 4.455 -9.626 -3.696 1.00 0.00 N ATOM 605 CA GLY B 20 5.082 -10.702 -4.517 1.00 0.00 C ATOM 606 C GLY B 20 4.010 -11.690 -4.986 1.00 0.00 C ATOM 607 O GLY B 20 4.310 -12.715 -5.565 1.00 0.00 O ATOM 0 H GLY B 20 4.465 -8.698 -4.118 1.00 0.00 H new ATOM 0 HA2 GLY B 20 5.589 -10.266 -5.378 1.00 0.00 H new ATOM 0 HA3 GLY B 20 5.839 -11.224 -3.932 1.00 0.00 H new ATOM 626 N ARG B 22 0.430 -13.806 -3.717 1.00 0.00 N ATOM 627 CA ARG B 22 -0.476 -14.120 -2.572 1.00 0.00 C ATOM 628 C ARG B 22 -1.651 -13.142 -2.573 1.00 0.00 C ATOM 629 O ARG B 22 -2.238 -12.859 -1.548 1.00 0.00 O ATOM 630 CB ARG B 22 0.288 -13.991 -1.246 1.00 0.00 C ATOM 631 CG ARG B 22 1.796 -13.987 -1.510 1.00 0.00 C ATOM 632 CD ARG B 22 2.548 -14.324 -0.222 1.00 0.00 C ATOM 633 NE ARG B 22 4.002 -14.062 -0.415 1.00 0.00 N ATOM 634 CZ ARG B 22 4.662 -13.360 0.464 1.00 0.00 C ATOM 635 NH1 ARG B 22 4.490 -13.582 1.738 1.00 0.00 N ATOM 636 NH2 ARG B 22 5.493 -12.434 0.069 1.00 0.00 N ATOM 0 HA ARG B 22 -0.843 -15.141 -2.677 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -0.003 -13.072 -0.737 1.00 0.00 H new ATOM 0 HB3 ARG B 22 0.028 -14.818 -0.585 1.00 0.00 H new ATOM 0 HG2 ARG B 22 2.041 -14.713 -2.285 1.00 0.00 H new ATOM 0 HG3 ARG B 22 2.107 -13.010 -1.879 1.00 0.00 H new ATOM 0 HD2 ARG B 22 2.165 -13.723 0.603 1.00 0.00 H new ATOM 0 HD3 ARG B 22 2.388 -15.369 0.043 1.00 0.00 H new ATOM 0 HE ARG B 22 4.482 -14.432 -1.236 1.00 0.00 H new ATOM 0 HH11 ARG B 22 3.839 -14.305 2.047 1.00 0.00 H new ATOM 0 HH12 ARG B 22 5.006 -13.033 2.426 1.00 0.00 H new ATOM 0 HH21 ARG B 22 5.626 -12.259 -0.927 1.00 0.00 H new ATOM 0 HH22 ARG B 22 6.009 -11.885 0.756 1.00 0.00 H new ATOM 650 N GLY B 23 -1.996 -12.623 -3.718 1.00 0.00 N ATOM 651 CA GLY B 23 -3.132 -11.660 -3.786 1.00 0.00 C ATOM 652 C GLY B 23 -2.778 -10.402 -2.992 1.00 0.00 C ATOM 653 O GLY B 23 -1.778 -10.353 -2.303 1.00 0.00 O ATOM 0 H GLY B 23 -1.542 -12.823 -4.609 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -3.343 -11.401 -4.824 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -4.035 -12.117 -3.382 1.00 0.00 H new ATOM 657 N PHE B 24 -3.590 -9.384 -3.078 1.00 0.00 N ATOM 658 CA PHE B 24 -3.299 -8.136 -2.326 1.00 0.00 C ATOM 659 C PHE B 24 -4.561 -7.274 -2.272 1.00 0.00 C ATOM 660 O PHE B 24 -5.567 -7.588 -2.876 1.00 0.00 O ATOM 661 CB PHE B 24 -2.179 -7.363 -3.026 1.00 0.00 C ATOM 662 CG PHE B 24 -2.330 -7.491 -4.524 1.00 0.00 C ATOM 663 CD1 PHE B 24 -3.362 -6.812 -5.188 1.00 0.00 C ATOM 664 CD2 PHE B 24 -1.438 -8.290 -5.252 1.00 0.00 C ATOM 665 CE1 PHE B 24 -3.501 -6.932 -6.576 1.00 0.00 C ATOM 666 CE2 PHE B 24 -1.578 -8.410 -6.641 1.00 0.00 C ATOM 667 CZ PHE B 24 -2.608 -7.732 -7.303 1.00 0.00 C ATOM 0 H PHE B 24 -4.443 -9.365 -3.638 1.00 0.00 H new ATOM 0 HA PHE B 24 -2.983 -8.386 -1.313 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.213 -6.313 -2.736 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -1.208 -7.749 -2.715 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -4.050 -6.196 -4.628 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -0.643 -8.813 -4.742 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -4.296 -6.409 -7.087 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -0.890 -9.026 -7.201 1.00 0.00 H new ATOM 0 HZ PHE B 24 -2.715 -7.825 -8.374 1.00 0.00 H new ATOM 677 N PHE B 25 -4.514 -6.192 -1.549 1.00 0.00 N ATOM 678 CA PHE B 25 -5.710 -5.309 -1.449 1.00 0.00 C ATOM 679 C PHE B 25 -5.410 -3.962 -2.113 1.00 0.00 C ATOM 680 O PHE B 25 -5.477 -2.922 -1.488 1.00 0.00 O ATOM 681 CB PHE B 25 -6.057 -5.085 0.025 1.00 0.00 C ATOM 682 CG PHE B 25 -7.240 -5.988 0.407 1.00 0.00 C ATOM 683 CD1 PHE B 25 -7.035 -7.354 0.698 1.00 0.00 C ATOM 684 CD2 PHE B 25 -8.549 -5.465 0.470 1.00 0.00 C ATOM 685 CE1 PHE B 25 -8.118 -8.173 1.045 1.00 0.00 C ATOM 686 CE2 PHE B 25 -9.624 -6.292 0.817 1.00 0.00 C ATOM 687 CZ PHE B 25 -9.409 -7.642 1.105 1.00 0.00 C ATOM 0 H PHE B 25 -3.699 -5.879 -1.022 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.553 -5.782 -1.954 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -5.195 -5.310 0.652 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -6.312 -4.039 0.196 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -6.039 -7.770 0.653 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.722 -4.422 0.250 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -7.954 -9.217 1.267 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -10.623 -5.885 0.862 1.00 0.00 H new ATOM 0 HZ PHE B 25 -10.241 -8.276 1.374 1.00 0.00 H new ATOM 697 N TYR B 26 -5.084 -3.971 -3.377 1.00 0.00 N ATOM 698 CA TYR B 26 -4.786 -2.694 -4.083 1.00 0.00 C ATOM 699 C TYR B 26 -6.029 -1.797 -4.034 1.00 0.00 C ATOM 700 O TYR B 26 -5.942 -0.588 -4.118 1.00 0.00 O ATOM 701 CB TYR B 26 -4.371 -3.010 -5.538 1.00 0.00 C ATOM 702 CG TYR B 26 -5.143 -2.132 -6.539 1.00 0.00 C ATOM 703 CD1 TYR B 26 -5.013 -0.726 -6.506 1.00 0.00 C ATOM 704 CD2 TYR B 26 -5.997 -2.717 -7.496 1.00 0.00 C ATOM 705 CE1 TYR B 26 -5.722 0.069 -7.415 1.00 0.00 C ATOM 706 CE2 TYR B 26 -6.701 -1.912 -8.400 1.00 0.00 C ATOM 707 CZ TYR B 26 -6.563 -0.523 -8.359 1.00 0.00 C ATOM 708 OH TYR B 26 -7.261 0.266 -9.253 1.00 0.00 O ATOM 0 H TYR B 26 -5.011 -4.810 -3.952 1.00 0.00 H new ATOM 0 HA TYR B 26 -3.964 -2.165 -3.601 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -3.300 -2.847 -5.657 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -4.559 -4.062 -5.752 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -4.365 -0.262 -5.777 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -6.109 -3.791 -7.532 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -5.618 1.144 -7.386 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -7.353 -2.367 -9.131 1.00 0.00 H new ATOM 0 HH TYR B 26 -7.799 -0.304 -9.842 1.00 0.00 H new