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= -0.368 X(o=-0.37,f=-0.047) USER MOD Single : A 8 THR OG1 : rot 156:sc= 0.0896 USER MOD Single : A 9 SER OG : rot 41:sc= 0.0765 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= -0.271 K(o=-0.27,f=-0.98) USER MOD Single : A 18 ASN : amide:sc= -0.187 X(o=-0.19,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 4 GLN : amide:sc=-0.00274 X(o=-0.0027,f=-0.34) USER MOD Single : B 5 HIS :FLIP no HE2:sc= -10.4! C(o=-11!,f=-10!) USER MOD Single : B 9 SER OG : rot 91:sc= 0.0787 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 -6.177 3.348 -0.185 1.00 0.00 N ATOM 11 CA ILE A 2 -4.692 3.440 -0.275 1.00 0.00 C ATOM 12 C ILE A 2 -4.304 4.318 -1.467 1.00 0.00 C ATOM 13 O ILE A 2 -3.177 4.755 -1.586 1.00 0.00 O ATOM 14 CB ILE A 2 -4.107 2.040 -0.465 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.587 2.139 -0.607 1.00 0.00 C ATOM 16 CG2 ILE A 2 -4.693 1.410 -1.730 1.00 0.00 C ATOM 17 CD1 ILE A 2 -1.961 0.765 -0.360 1.00 0.00 C ATOM 0 HA ILE A 2 -4.300 3.879 0.642 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.355 1.423 0.399 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.327 2.495 -1.604 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.191 2.864 0.104 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.276 0.412 -1.866 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.777 1.341 -1.634 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.444 2.028 -2.593 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.878 0.835 -0.461 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.210 0.427 0.646 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.348 0.053 -1.089 1.00 0.00 H new ATOM 29 N VAL A 3 -5.226 4.576 -2.354 1.00 0.00 N ATOM 30 CA VAL A 3 -4.904 5.421 -3.537 1.00 0.00 C ATOM 31 C VAL A 3 -4.367 6.771 -3.069 1.00 0.00 C ATOM 32 O VAL A 3 -3.178 7.012 -3.094 1.00 0.00 O ATOM 33 CB VAL A 3 -6.163 5.630 -4.373 1.00 0.00 C ATOM 34 CG1 VAL A 3 -5.828 6.483 -5.598 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.690 4.269 -4.827 1.00 0.00 C ATOM 0 H VAL A 3 -6.187 4.238 -2.310 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.148 4.923 -4.144 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.921 6.139 -3.777 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.728 6.632 -6.195 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.443 7.450 -5.274 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.074 5.976 -6.199 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.590 4.409 -5.425 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.931 3.766 -5.426 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.925 3.660 -3.954 1.00 0.00 H new ATOM 45 N GLU A 4 -5.227 7.652 -2.637 1.00 0.00 N ATOM 46 CA GLU A 4 -4.741 8.976 -2.165 1.00 0.00 C ATOM 47 C GLU A 4 -3.544 8.751 -1.248 1.00 0.00 C ATOM 48 O GLU A 4 -2.559 9.456 -1.308 1.00 0.00 O ATOM 49 CB GLU A 4 -5.853 9.695 -1.396 1.00 0.00 C ATOM 50 CG GLU A 4 -6.292 10.937 -2.175 1.00 0.00 C ATOM 51 CD GLU A 4 -6.657 12.053 -1.193 1.00 0.00 C ATOM 52 OE1 GLU A 4 -5.786 12.462 -0.442 1.00 0.00 O ATOM 53 OE2 GLU A 4 -7.799 12.479 -1.208 1.00 0.00 O ATOM 0 H GLU A 4 -6.236 7.513 -2.591 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.451 9.591 -3.017 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.701 9.025 -1.251 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.499 9.980 -0.405 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.490 11.267 -2.836 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.148 10.699 -2.807 1.00 0.00 H new ATOM 60 N GLN A 5 -3.612 7.756 -0.410 1.00 0.00 N ATOM 61 CA GLN A 5 -2.466 7.475 0.491 1.00 0.00 C ATOM 62 C GLN A 5 -1.208 7.324 -0.361 1.00 0.00 C ATOM 63 O GLN A 5 -0.128 7.721 0.030 1.00 0.00 O ATOM 64 CB GLN A 5 -2.727 6.180 1.260 1.00 0.00 C ATOM 65 CG GLN A 5 -4.033 6.310 2.044 1.00 0.00 C ATOM 66 CD GLN A 5 -3.787 7.126 3.314 1.00 0.00 C ATOM 67 OE1 GLN A 5 -4.495 8.076 3.587 1.00 0.00 O ATOM 68 NE2 GLN A 5 -2.806 6.795 4.107 1.00 0.00 N ATOM 0 H GLN A 5 -4.410 7.128 -0.311 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.338 8.290 1.204 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.787 5.339 0.569 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.900 5.975 1.940 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -4.792 6.794 1.429 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.414 5.322 2.302 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -2.212 5.998 3.878 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -2.633 7.333 4.956 1.00 0.00 H new ATOM 77 N CYS A 6 -1.342 6.756 -1.530 1.00 0.00 N ATOM 78 CA CYS A 6 -0.158 6.584 -2.414 1.00 0.00 C ATOM 79 C CYS A 6 -0.220 7.594 -3.565 1.00 0.00 C ATOM 80 O CYS A 6 0.663 7.647 -4.398 1.00 0.00 O ATOM 81 CB CYS A 6 -0.146 5.163 -2.981 1.00 0.00 C ATOM 82 SG CYS A 6 1.015 4.146 -2.037 1.00 0.00 S ATOM 0 H CYS A 6 -2.221 6.404 -1.909 1.00 0.00 H new ATOM 0 HA CYS A 6 0.750 6.753 -1.836 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.146 4.732 -2.932 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.142 5.182 -4.032 1.00 0.00 H new ATOM 87 N CYS A 7 -1.254 8.395 -3.628 1.00 0.00 N ATOM 88 CA CYS A 7 -1.351 9.386 -4.739 1.00 0.00 C ATOM 89 C CYS A 7 -1.324 10.810 -4.174 1.00 0.00 C ATOM 90 O CYS A 7 -0.781 11.713 -4.778 1.00 0.00 O ATOM 91 CB CYS A 7 -2.658 9.166 -5.504 1.00 0.00 C ATOM 92 SG CYS A 7 -2.441 9.691 -7.223 1.00 0.00 S ATOM 0 H CYS A 7 -2.028 8.405 -2.964 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.504 9.253 -5.412 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.942 8.114 -5.466 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.465 9.731 -5.038 1.00 0.00 H new ATOM 97 N THR A 8 -1.907 11.020 -3.027 1.00 0.00 N ATOM 98 CA THR A 8 -1.911 12.387 -2.437 1.00 0.00 C ATOM 99 C THR A 8 -0.555 12.671 -1.784 1.00 0.00 C ATOM 100 O THR A 8 -0.247 13.793 -1.433 1.00 0.00 O ATOM 101 CB THR A 8 -3.021 12.489 -1.386 1.00 0.00 C ATOM 102 OG1 THR A 8 -3.246 13.856 -1.069 1.00 0.00 O ATOM 103 CG2 THR A 8 -2.611 11.732 -0.124 1.00 0.00 C ATOM 0 H THR A 8 -2.380 10.306 -2.474 1.00 0.00 H new ATOM 0 HA THR A 8 -2.091 13.119 -3.224 1.00 0.00 H new ATOM 0 HB THR A 8 -3.936 12.051 -1.784 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.156 13.966 -0.722 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.404 11.808 0.620 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.441 10.683 -0.368 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.694 12.164 0.278 1.00 0.00 H new ATOM 111 N SER A 9 0.257 11.663 -1.620 1.00 0.00 N ATOM 112 CA SER A 9 1.591 11.875 -0.990 1.00 0.00 C ATOM 113 C SER A 9 2.545 10.765 -1.430 1.00 0.00 C ATOM 114 O SER A 9 2.168 9.854 -2.140 1.00 0.00 O ATOM 115 CB SER A 9 1.447 11.848 0.531 1.00 0.00 C ATOM 116 OG SER A 9 1.504 13.177 1.032 1.00 0.00 O ATOM 0 H SER A 9 0.055 10.702 -1.895 1.00 0.00 H new ATOM 0 HA SER A 9 1.989 12.841 -1.300 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.502 11.382 0.810 1.00 0.00 H new ATOM 0 HB3 SER A 9 2.242 11.246 0.972 1.00 0.00 H new ATOM 0 HG SER A 9 0.995 13.771 0.442 1.00 0.00 H new ATOM 122 N ILE A 10 3.779 10.833 -1.013 1.00 0.00 N ATOM 123 CA ILE A 10 4.757 9.784 -1.403 1.00 0.00 C ATOM 124 C ILE A 10 4.583 8.563 -0.498 1.00 0.00 C ATOM 125 O ILE A 10 4.396 8.686 0.696 1.00 0.00 O ATOM 126 CB ILE A 10 6.177 10.331 -1.247 1.00 0.00 C ATOM 127 CG1 ILE A 10 6.296 11.662 -1.999 1.00 0.00 C ATOM 128 CG2 ILE A 10 7.175 9.329 -1.824 1.00 0.00 C ATOM 129 CD1 ILE A 10 6.312 11.403 -3.506 1.00 0.00 C ATOM 0 H ILE A 10 4.151 11.573 -0.417 1.00 0.00 H new ATOM 0 HA ILE A 10 4.587 9.496 -2.440 1.00 0.00 H new ATOM 0 HB ILE A 10 6.392 10.490 -0.190 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.460 12.313 -1.741 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.207 12.180 -1.700 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.187 9.718 -1.713 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.090 8.382 -1.290 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.961 9.170 -2.881 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.397 12.351 -4.037 1.00 0.00 H new ATOM 0 HD12 ILE A 10 7.162 10.769 -3.757 1.00 0.00 H new ATOM 0 HD13 ILE A 10 5.388 10.904 -3.799 1.00 0.00 H new ATOM 141 N CYS A 11 4.645 7.386 -1.056 1.00 0.00 N ATOM 142 CA CYS A 11 4.486 6.160 -0.226 1.00 0.00 C ATOM 143 C CYS A 11 5.482 5.097 -0.697 1.00 0.00 C ATOM 144 O CYS A 11 6.103 5.231 -1.733 1.00 0.00 O ATOM 145 CB CYS A 11 3.059 5.626 -0.366 1.00 0.00 C ATOM 146 SG CYS A 11 2.745 5.188 -2.095 1.00 0.00 S ATOM 0 H CYS A 11 4.799 7.220 -2.051 1.00 0.00 H new ATOM 0 HA CYS A 11 4.678 6.401 0.820 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.922 4.753 0.272 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.344 6.379 -0.035 1.00 0.00 H new ATOM 151 N SER A 12 5.642 4.044 0.056 1.00 0.00 N ATOM 152 CA SER A 12 6.599 2.979 -0.349 1.00 0.00 C ATOM 153 C SER A 12 6.028 1.612 0.019 1.00 0.00 C ATOM 154 O SER A 12 5.132 1.500 0.835 1.00 0.00 O ATOM 155 CB SER A 12 7.930 3.186 0.374 1.00 0.00 C ATOM 156 OG SER A 12 7.685 3.753 1.654 1.00 0.00 O ATOM 0 H SER A 12 5.151 3.876 0.934 1.00 0.00 H new ATOM 0 HA SER A 12 6.759 3.027 -1.426 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.452 2.235 0.479 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.576 3.842 -0.210 1.00 0.00 H new ATOM 0 HG SER A 12 8.536 3.886 2.121 1.00 0.00 H new ATOM 162 N LEU A 13 6.543 0.569 -0.574 1.00 0.00 N ATOM 163 CA LEU A 13 6.035 -0.790 -0.254 1.00 0.00 C ATOM 164 C LEU A 13 5.873 -0.912 1.258 1.00 0.00 C ATOM 165 O LEU A 13 5.070 -1.679 1.747 1.00 0.00 O ATOM 166 CB LEU A 13 7.024 -1.847 -0.746 1.00 0.00 C ATOM 167 CG LEU A 13 7.530 -1.474 -2.139 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.217 -2.685 -2.766 1.00 0.00 C ATOM 169 CD2 LEU A 13 6.351 -1.049 -3.019 1.00 0.00 C ATOM 0 H LEU A 13 7.293 0.602 -1.265 1.00 0.00 H new ATOM 0 HA LEU A 13 5.076 -0.946 -0.747 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.862 -1.924 -0.053 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.542 -2.824 -0.774 1.00 0.00 H new ATOM 0 HG LEU A 13 8.237 -0.649 -2.059 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.580 -2.423 -3.760 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.057 -2.990 -2.142 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.505 -3.507 -2.844 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.715 -0.784 -4.012 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.642 -1.873 -3.101 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.855 -0.187 -2.572 1.00 0.00 H new ATOM 181 N TYR A 14 6.630 -0.156 2.005 1.00 0.00 N ATOM 182 CA TYR A 14 6.514 -0.225 3.483 1.00 0.00 C ATOM 183 C TYR A 14 5.036 -0.152 3.869 1.00 0.00 C ATOM 184 O TYR A 14 4.501 -1.047 4.491 1.00 0.00 O ATOM 185 CB TYR A 14 7.269 0.947 4.114 1.00 0.00 C ATOM 186 CG TYR A 14 8.673 0.480 4.523 1.00 0.00 C ATOM 187 CD1 TYR A 14 8.837 -0.601 5.419 1.00 0.00 C ATOM 188 CD2 TYR A 14 9.819 1.121 4.011 1.00 0.00 C ATOM 189 CE1 TYR A 14 10.121 -1.023 5.788 1.00 0.00 C ATOM 190 CE2 TYR A 14 11.098 0.691 4.387 1.00 0.00 C ATOM 191 CZ TYR A 14 11.247 -0.378 5.273 1.00 0.00 C ATOM 192 OH TYR A 14 12.510 -0.797 5.642 1.00 0.00 O ATOM 0 H TYR A 14 7.322 0.505 1.653 1.00 0.00 H new ATOM 0 HA TYR A 14 6.943 -1.160 3.843 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.339 1.773 3.407 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.728 1.318 4.985 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.969 -1.103 5.821 1.00 0.00 H new ATOM 0 HD2 TYR A 14 9.710 1.948 3.325 1.00 0.00 H new ATOM 0 HE1 TYR A 14 10.240 -1.850 6.473 1.00 0.00 H new ATOM 0 HE2 TYR A 14 11.971 1.188 3.991 1.00 0.00 H new ATOM 0 HH TYR A 14 13.183 -0.243 5.193 1.00 0.00 H new ATOM 202 N GLN A 15 4.370 0.906 3.496 1.00 0.00 N ATOM 203 CA GLN A 15 2.926 1.030 3.833 1.00 0.00 C ATOM 204 C GLN A 15 2.138 -0.023 3.053 1.00 0.00 C ATOM 205 O GLN A 15 1.321 -0.734 3.603 1.00 0.00 O ATOM 206 CB GLN A 15 2.429 2.427 3.453 1.00 0.00 C ATOM 207 CG GLN A 15 3.232 3.480 4.219 1.00 0.00 C ATOM 208 CD GLN A 15 2.289 4.571 4.729 1.00 0.00 C ATOM 209 OE1 GLN A 15 1.191 4.287 5.165 1.00 0.00 O ATOM 210 NE2 GLN A 15 2.672 5.819 4.694 1.00 0.00 N ATOM 0 H GLN A 15 4.764 1.688 2.973 1.00 0.00 H new ATOM 0 HA GLN A 15 2.784 0.877 4.903 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.536 2.583 2.379 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.368 2.523 3.685 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.755 3.016 5.056 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.992 3.916 3.570 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.593 6.060 4.328 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.050 6.553 5.032 1.00 0.00 H new ATOM 219 N LEU A 16 2.378 -0.131 1.774 1.00 0.00 N ATOM 220 CA LEU A 16 1.645 -1.139 0.964 1.00 0.00 C ATOM 221 C LEU A 16 1.834 -2.524 1.576 1.00 0.00 C ATOM 222 O LEU A 16 0.967 -3.372 1.502 1.00 0.00 O ATOM 223 CB LEU A 16 2.196 -1.135 -0.460 1.00 0.00 C ATOM 224 CG LEU A 16 1.172 -0.516 -1.406 1.00 0.00 C ATOM 225 CD1 LEU A 16 1.430 0.986 -1.536 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.304 -1.167 -2.779 1.00 0.00 C ATOM 0 H LEU A 16 3.050 0.436 1.257 1.00 0.00 H new ATOM 0 HA LEU A 16 0.583 -0.893 0.949 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.128 -0.571 -0.498 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.427 -2.153 -0.774 1.00 0.00 H new ATOM 0 HG LEU A 16 0.169 -0.678 -1.011 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.696 1.424 -2.213 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.346 1.456 -0.556 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.432 1.150 -1.932 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.575 -0.729 -3.461 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.309 -0.999 -3.166 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.123 -2.238 -2.693 1.00 0.00 H new ATOM 238 N GLU A 17 2.962 -2.759 2.181 1.00 0.00 N ATOM 239 CA GLU A 17 3.211 -4.091 2.802 1.00 0.00 C ATOM 240 C GLU A 17 2.058 -4.419 3.741 1.00 0.00 C ATOM 241 O GLU A 17 1.645 -5.554 3.870 1.00 0.00 O ATOM 242 CB GLU A 17 4.525 -4.059 3.584 1.00 0.00 C ATOM 243 CG GLU A 17 5.662 -4.557 2.689 1.00 0.00 C ATOM 244 CD GLU A 17 7.004 -4.111 3.272 1.00 0.00 C ATOM 245 OE1 GLU A 17 7.073 -3.928 4.477 1.00 0.00 O ATOM 246 OE2 GLU A 17 7.940 -3.961 2.505 1.00 0.00 O ATOM 0 H GLU A 17 3.724 -2.087 2.274 1.00 0.00 H new ATOM 0 HA GLU A 17 3.282 -4.853 2.026 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.733 -3.045 3.925 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.447 -4.684 4.473 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.630 -5.644 2.613 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.543 -4.163 1.680 1.00 0.00 H new ATOM 253 N ASN A 18 1.527 -3.424 4.384 1.00 0.00 N ATOM 254 CA ASN A 18 0.386 -3.658 5.306 1.00 0.00 C ATOM 255 C ASN A 18 -0.846 -4.026 4.477 1.00 0.00 C ATOM 256 O ASN A 18 -1.867 -4.424 5.003 1.00 0.00 O ATOM 257 CB ASN A 18 0.106 -2.382 6.105 1.00 0.00 C ATOM 258 CG ASN A 18 1.186 -2.203 7.173 1.00 0.00 C ATOM 259 OD1 ASN A 18 0.932 -2.392 8.347 1.00 0.00 O ATOM 260 ND2 ASN A 18 2.389 -1.844 6.816 1.00 0.00 N ATOM 0 H ASN A 18 1.834 -2.454 4.311 1.00 0.00 H new ATOM 0 HA ASN A 18 0.623 -4.467 5.997 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.091 -1.519 5.439 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.877 -2.441 6.573 1.00 0.00 H new ATOM 0 HD21 ASN A 18 3.115 -1.722 7.522 1.00 0.00 H new ATOM 0 HD22 ASN A 18 2.603 -1.685 5.831 1.00 0.00 H new ATOM 267 N TYR A 19 -0.757 -3.896 3.178 1.00 0.00 N ATOM 268 CA TYR A 19 -1.916 -4.236 2.310 1.00 0.00 C ATOM 269 C TYR A 19 -1.757 -5.662 1.777 1.00 0.00 C ATOM 270 O TYR A 19 -2.723 -6.309 1.424 1.00 0.00 O ATOM 271 CB TYR A 19 -1.981 -3.257 1.134 1.00 0.00 C ATOM 272 CG TYR A 19 -3.028 -2.176 1.431 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.998 -1.466 2.654 1.00 0.00 C ATOM 274 CD2 TYR A 19 -4.036 -1.876 0.493 1.00 0.00 C ATOM 275 CE1 TYR A 19 -3.956 -0.479 2.920 1.00 0.00 C ATOM 276 CE2 TYR A 19 -4.991 -0.888 0.771 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.950 -0.191 1.982 1.00 0.00 C ATOM 278 OH TYR A 19 -5.890 0.782 2.250 1.00 0.00 O ATOM 0 H TYR A 19 0.072 -3.568 2.683 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.835 -4.166 2.892 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.005 -2.799 0.973 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.240 -3.788 0.218 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.234 -1.685 3.385 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.073 -2.410 -0.445 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.926 0.062 3.854 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.761 -0.665 0.047 1.00 0.00 H new ATOM 0 HH TYR A 19 -6.508 0.857 1.493 1.00 0.00 H new ATOM 288 N CYS A 20 -0.548 -6.159 1.711 1.00 0.00 N ATOM 289 CA CYS A 20 -0.349 -7.543 1.199 1.00 0.00 C ATOM 290 C CYS A 20 -1.401 -8.463 1.820 1.00 0.00 C ATOM 291 O CYS A 20 -1.335 -8.803 2.984 1.00 0.00 O ATOM 292 CB CYS A 20 1.043 -8.062 1.563 1.00 0.00 C ATOM 293 SG CYS A 20 1.126 -9.791 1.072 1.00 0.00 S ATOM 0 H CYS A 20 0.302 -5.668 1.988 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.446 -7.530 0.113 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.813 -7.482 1.054 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.222 -7.959 2.633 1.00 0.00 H new ATOM 366 N GLN B 4 8.055 7.736 -4.396 1.00 0.00 N ATOM 367 CA GLN B 4 7.333 8.379 -5.529 1.00 0.00 C ATOM 368 C GLN B 4 5.826 8.222 -5.324 1.00 0.00 C ATOM 369 O GLN B 4 5.367 7.906 -4.244 1.00 0.00 O ATOM 370 CB GLN B 4 7.744 7.709 -6.844 1.00 0.00 C ATOM 371 CG GLN B 4 8.567 8.690 -7.682 1.00 0.00 C ATOM 372 CD GLN B 4 8.195 8.534 -9.158 1.00 0.00 C ATOM 373 OE1 GLN B 4 7.968 7.438 -9.627 1.00 0.00 O ATOM 374 NE2 GLN B 4 8.124 9.595 -9.915 1.00 0.00 N ATOM 0 HA GLN B 4 7.587 9.438 -5.569 1.00 0.00 H new ATOM 0 HB2 GLN B 4 8.327 6.811 -6.640 1.00 0.00 H new ATOM 0 HB3 GLN B 4 6.858 7.396 -7.397 1.00 0.00 H new ATOM 0 HG2 GLN B 4 8.379 9.712 -7.354 1.00 0.00 H new ATOM 0 HG3 GLN B 4 9.631 8.501 -7.542 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.315 10.516 -9.521 1.00 0.00 H new ATOM 0 HE22 GLN B 4 7.878 9.503 -10.901 1.00 0.00 H new ATOM 383 N HIS B 5 5.050 8.439 -6.351 1.00 0.00 N ATOM 384 CA HIS B 5 3.572 8.301 -6.209 1.00 0.00 C ATOM 385 C HIS B 5 3.112 7.015 -6.893 1.00 0.00 C ATOM 386 O HIS B 5 3.640 6.615 -7.912 1.00 0.00 O ATOM 387 CB HIS B 5 2.881 9.505 -6.851 1.00 0.00 C ATOM 388 CG HIS B 5 2.644 10.559 -5.806 1.00 0.00 C ATOM 389 ND1 HIS B 5 1.625 11.457 -5.648 1.00 0.00 N flip ATOM 390 CD2 HIS B 5 3.531 10.756 -4.769 1.00 0.00 C flip ATOM 391 CE1 HIS B 5 1.868 12.213 -4.522 1.00 0.00 C flip ATOM 392 NE2 HIS B 5 3.033 11.752 -4.022 1.00 0.00 N flip ATOM 0 H HIS B 5 5.375 8.705 -7.281 1.00 0.00 H new ATOM 0 HA HIS B 5 3.310 8.259 -5.152 1.00 0.00 H new ATOM 0 HB2 HIS B 5 3.498 9.906 -7.655 1.00 0.00 H new ATOM 0 HB3 HIS B 5 1.934 9.200 -7.297 1.00 0.00 H new ATOM 0 HD1 HIS B 5 0.817 11.552 -6.263 1.00 0.00 H new ATOM 0 HD2 HIS B 5 4.448 10.214 -4.593 1.00 0.00 H new ATOM 0 HE1 HIS B 5 1.255 13.008 -4.123 1.00 0.00 H new ATOM 400 N LEU B 6 2.136 6.359 -6.329 1.00 0.00 N ATOM 401 CA LEU B 6 1.643 5.091 -6.928 1.00 0.00 C ATOM 402 C LEU B 6 0.145 5.207 -7.201 1.00 0.00 C ATOM 403 O LEU B 6 -0.676 4.830 -6.388 1.00 0.00 O ATOM 404 CB LEU B 6 1.897 3.938 -5.954 1.00 0.00 C ATOM 405 CG LEU B 6 3.402 3.775 -5.725 1.00 0.00 C ATOM 406 CD1 LEU B 6 4.114 3.649 -7.073 1.00 0.00 C ATOM 407 CD2 LEU B 6 3.946 4.992 -4.975 1.00 0.00 C ATOM 0 H LEU B 6 1.658 6.649 -5.476 1.00 0.00 H new ATOM 0 HA LEU B 6 2.169 4.900 -7.864 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.395 4.133 -5.006 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.478 3.014 -6.353 1.00 0.00 H new ATOM 0 HG LEU B 6 3.579 2.877 -5.133 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.185 3.533 -6.909 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.732 2.778 -7.606 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.933 4.546 -7.666 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.017 4.871 -4.814 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.766 5.892 -5.563 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.443 5.081 -4.012 1.00 0.00 H new ATOM 419 N CYS B 7 -0.218 5.728 -8.337 1.00 0.00 N ATOM 420 CA CYS B 7 -1.661 5.873 -8.664 1.00 0.00 C ATOM 421 C CYS B 7 -2.021 4.959 -9.839 1.00 0.00 C ATOM 422 O CYS B 7 -1.198 4.661 -10.682 1.00 0.00 O ATOM 423 CB CYS B 7 -1.958 7.326 -9.041 1.00 0.00 C ATOM 424 SG CYS B 7 -1.035 8.435 -7.948 1.00 0.00 S ATOM 0 H CYS B 7 0.425 6.061 -9.056 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.255 5.593 -7.794 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -1.680 7.507 -10.079 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.027 7.523 -8.958 1.00 0.00 H new ATOM 429 N GLY B 8 -3.248 4.516 -9.901 1.00 0.00 N ATOM 430 CA GLY B 8 -3.668 3.625 -11.020 1.00 0.00 C ATOM 431 C GLY B 8 -2.934 2.286 -10.917 1.00 0.00 C ATOM 432 O GLY B 8 -2.787 1.724 -9.848 1.00 0.00 O ATOM 0 H GLY B 8 -3.979 4.733 -9.223 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.745 3.464 -10.984 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -3.448 4.099 -11.977 1.00 0.00 H new ATOM 436 N SER B 9 -2.469 1.770 -12.022 1.00 0.00 N ATOM 437 CA SER B 9 -1.745 0.472 -11.980 1.00 0.00 C ATOM 438 C SER B 9 -0.639 0.562 -10.935 1.00 0.00 C ATOM 439 O SER B 9 -0.332 -0.394 -10.255 1.00 0.00 O ATOM 440 CB SER B 9 -1.130 0.180 -13.347 1.00 0.00 C ATOM 441 OG SER B 9 -1.884 0.844 -14.352 1.00 0.00 O ATOM 0 H SER B 9 -2.559 2.190 -12.947 1.00 0.00 H new ATOM 0 HA SER B 9 -2.438 -0.329 -11.723 1.00 0.00 H new ATOM 0 HB2 SER B 9 -0.094 0.516 -13.372 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.121 -0.894 -13.533 1.00 0.00 H new ATOM 0 HG SER B 9 -1.507 1.735 -14.509 1.00 0.00 H new ATOM 447 N ASP B 10 -0.043 1.712 -10.796 1.00 0.00 N ATOM 448 CA ASP B 10 1.038 1.866 -9.784 1.00 0.00 C ATOM 449 C ASP B 10 0.530 1.346 -8.441 1.00 0.00 C ATOM 450 O ASP B 10 1.290 0.896 -7.608 1.00 0.00 O ATOM 451 CB ASP B 10 1.417 3.343 -9.655 1.00 0.00 C ATOM 452 CG ASP B 10 1.623 3.943 -11.046 1.00 0.00 C ATOM 453 OD1 ASP B 10 1.741 3.178 -11.989 1.00 0.00 O ATOM 454 OD2 ASP B 10 1.662 5.159 -11.146 1.00 0.00 O ATOM 0 H ASP B 10 -0.256 2.550 -11.337 1.00 0.00 H new ATOM 0 HA ASP B 10 1.918 1.301 -10.092 1.00 0.00 H new ATOM 0 HB2 ASP B 10 0.633 3.885 -9.127 1.00 0.00 H new ATOM 0 HB3 ASP B 10 2.328 3.445 -9.065 1.00 0.00 H new ATOM 459 N LEU B 11 -0.758 1.397 -8.229 1.00 0.00 N ATOM 460 CA LEU B 11 -1.321 0.896 -6.946 1.00 0.00 C ATOM 461 C LEU B 11 -1.370 -0.629 -6.989 1.00 0.00 C ATOM 462 O LEU B 11 -1.116 -1.295 -6.006 1.00 0.00 O ATOM 463 CB LEU B 11 -2.742 1.436 -6.757 1.00 0.00 C ATOM 464 CG LEU B 11 -2.699 2.823 -6.114 1.00 0.00 C ATOM 465 CD1 LEU B 11 -4.122 3.257 -5.760 1.00 0.00 C ATOM 466 CD2 LEU B 11 -1.854 2.775 -4.839 1.00 0.00 C ATOM 0 H LEU B 11 -1.443 1.764 -8.890 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.694 1.230 -6.119 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -3.250 1.489 -7.720 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -3.318 0.754 -6.131 1.00 0.00 H new ATOM 0 HG LEU B 11 -2.258 3.533 -6.813 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -4.097 4.245 -5.301 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -4.728 3.292 -6.666 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -4.557 2.543 -5.061 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.826 3.765 -4.384 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -2.293 2.066 -4.138 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.840 2.460 -5.086 1.00 0.00 H new ATOM 478 N VAL B 12 -1.696 -1.191 -8.122 1.00 0.00 N ATOM 479 CA VAL B 12 -1.756 -2.676 -8.213 1.00 0.00 C ATOM 480 C VAL B 12 -0.355 -3.212 -8.532 1.00 0.00 C ATOM 481 O VAL B 12 0.013 -4.297 -8.126 1.00 0.00 O ATOM 482 CB VAL B 12 -2.784 -3.082 -9.290 1.00 0.00 C ATOM 483 CG1 VAL B 12 -2.097 -3.632 -10.545 1.00 0.00 C ATOM 484 CG2 VAL B 12 -3.708 -4.156 -8.716 1.00 0.00 C ATOM 0 H VAL B 12 -1.921 -0.690 -8.981 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.079 -3.108 -7.265 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.351 -2.195 -9.573 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -2.852 -3.908 -11.282 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -1.442 -2.869 -10.965 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -1.509 -4.511 -10.282 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.438 -4.449 -9.471 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -3.118 -5.025 -8.425 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.227 -3.761 -7.843 1.00 0.00 H new ATOM 494 N GLU B 13 0.432 -2.452 -9.242 1.00 0.00 N ATOM 495 CA GLU B 13 1.809 -2.910 -9.566 1.00 0.00 C ATOM 496 C GLU B 13 2.603 -2.979 -8.269 1.00 0.00 C ATOM 497 O GLU B 13 3.358 -3.901 -8.030 1.00 0.00 O ATOM 498 CB GLU B 13 2.466 -1.920 -10.531 1.00 0.00 C ATOM 499 CG GLU B 13 3.974 -2.170 -10.576 1.00 0.00 C ATOM 500 CD GLU B 13 4.574 -1.448 -11.785 1.00 0.00 C ATOM 501 OE1 GLU B 13 4.547 -2.018 -12.863 1.00 0.00 O ATOM 502 OE2 GLU B 13 5.050 -0.339 -11.611 1.00 0.00 O ATOM 0 H GLU B 13 0.180 -1.535 -9.611 1.00 0.00 H new ATOM 0 HA GLU B 13 1.782 -3.891 -10.040 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.039 -2.031 -11.528 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.266 -0.898 -10.211 1.00 0.00 H new ATOM 0 HG2 GLU B 13 4.440 -1.813 -9.658 1.00 0.00 H new ATOM 0 HG3 GLU B 13 4.175 -3.239 -10.641 1.00 0.00 H new ATOM 509 N ALA B 14 2.408 -2.019 -7.415 1.00 0.00 N ATOM 510 CA ALA B 14 3.115 -2.031 -6.113 1.00 0.00 C ATOM 511 C ALA B 14 2.583 -3.220 -5.320 1.00 0.00 C ATOM 512 O ALA B 14 3.305 -4.133 -4.979 1.00 0.00 O ATOM 513 CB ALA B 14 2.828 -0.729 -5.360 1.00 0.00 C ATOM 0 H ALA B 14 1.787 -1.224 -7.565 1.00 0.00 H new ATOM 0 HA ALA B 14 4.193 -2.115 -6.254 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.349 -0.740 -4.403 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.175 0.118 -5.952 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.756 -0.637 -5.188 1.00 0.00 H new ATOM 519 N LEU B 15 1.307 -3.232 -5.058 1.00 0.00 N ATOM 520 CA LEU B 15 0.718 -4.380 -4.319 1.00 0.00 C ATOM 521 C LEU B 15 1.203 -5.676 -4.968 1.00 0.00 C ATOM 522 O LEU B 15 1.256 -6.720 -4.347 1.00 0.00 O ATOM 523 CB LEU B 15 -0.806 -4.308 -4.409 1.00 0.00 C ATOM 524 CG LEU B 15 -1.352 -3.536 -3.209 1.00 0.00 C ATOM 525 CD1 LEU B 15 -1.567 -2.072 -3.598 1.00 0.00 C ATOM 526 CD2 LEU B 15 -2.684 -4.150 -2.783 1.00 0.00 C ATOM 0 H LEU B 15 0.649 -2.499 -5.323 1.00 0.00 H new ATOM 0 HA LEU B 15 1.021 -4.349 -3.272 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.103 -3.818 -5.336 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.227 -5.313 -4.431 1.00 0.00 H new ATOM 0 HG LEU B 15 -0.642 -3.590 -2.384 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.957 -1.521 -2.742 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.618 -1.635 -3.909 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -2.280 -2.015 -4.421 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -3.079 -3.604 -1.927 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.392 -4.091 -3.609 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -2.532 -5.194 -2.509 1.00 0.00 H new ATOM 538 N TYR B 16 1.553 -5.611 -6.224 1.00 0.00 N ATOM 539 CA TYR B 16 2.033 -6.826 -6.935 1.00 0.00 C ATOM 540 C TYR B 16 3.394 -7.256 -6.379 1.00 0.00 C ATOM 541 O TYR B 16 3.718 -8.428 -6.358 1.00 0.00 O ATOM 542 CB TYR B 16 2.175 -6.515 -8.427 1.00 0.00 C ATOM 543 CG TYR B 16 1.325 -7.505 -9.236 1.00 0.00 C ATOM 544 CD1 TYR B 16 1.472 -8.896 -9.046 1.00 0.00 C ATOM 545 CD2 TYR B 16 0.386 -7.039 -10.178 1.00 0.00 C ATOM 546 CE1 TYR B 16 0.693 -9.796 -9.787 1.00 0.00 C ATOM 547 CE2 TYR B 16 -0.387 -7.946 -10.914 1.00 0.00 C ATOM 548 CZ TYR B 16 -0.233 -9.321 -10.719 1.00 0.00 C ATOM 549 OH TYR B 16 -0.996 -10.210 -11.448 1.00 0.00 O ATOM 0 H TYR B 16 1.526 -4.763 -6.790 1.00 0.00 H new ATOM 0 HA TYR B 16 1.315 -7.633 -6.789 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.854 -5.493 -8.629 1.00 0.00 H new ATOM 0 HB3 TYR B 16 3.220 -6.586 -8.727 1.00 0.00 H new ATOM 0 HD1 TYR B 16 2.187 -9.268 -8.327 1.00 0.00 H new ATOM 0 HD2 TYR B 16 0.262 -5.977 -10.333 1.00 0.00 H new ATOM 0 HE1 TYR B 16 0.809 -10.859 -9.637 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -1.104 -7.581 -11.634 1.00 0.00 H new ATOM 0 HH TYR B 16 -1.590 -9.715 -12.050 1.00 0.00 H new ATOM 559 N LEU B 17 4.202 -6.327 -5.938 1.00 0.00 N ATOM 560 CA LEU B 17 5.538 -6.715 -5.402 1.00 0.00 C ATOM 561 C LEU B 17 5.555 -6.615 -3.870 1.00 0.00 C ATOM 562 O LEU B 17 6.464 -7.099 -3.223 1.00 0.00 O ATOM 563 CB LEU B 17 6.627 -5.835 -6.039 1.00 0.00 C ATOM 564 CG LEU B 17 6.900 -4.589 -5.201 1.00 0.00 C ATOM 565 CD1 LEU B 17 8.212 -3.963 -5.663 1.00 0.00 C ATOM 566 CD2 LEU B 17 5.765 -3.591 -5.398 1.00 0.00 C ATOM 0 H LEU B 17 3.997 -5.328 -5.926 1.00 0.00 H new ATOM 0 HA LEU B 17 5.743 -7.754 -5.661 1.00 0.00 H new ATOM 0 HB2 LEU B 17 7.546 -6.412 -6.146 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.318 -5.540 -7.042 1.00 0.00 H new ATOM 0 HG LEU B 17 6.968 -4.856 -4.146 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.418 -3.071 -5.071 1.00 0.00 H new ATOM 0 HD12 LEU B 17 9.023 -4.680 -5.533 1.00 0.00 H new ATOM 0 HD13 LEU B 17 8.134 -3.690 -6.715 1.00 0.00 H new ATOM 0 HD21 LEU B 17 5.957 -2.700 -4.801 1.00 0.00 H new ATOM 0 HD22 LEU B 17 5.701 -3.316 -6.451 1.00 0.00 H new ATOM 0 HD23 LEU B 17 4.824 -4.043 -5.084 1.00 0.00 H new ATOM 578 N VAL B 18 4.556 -6.013 -3.278 1.00 0.00 N ATOM 579 CA VAL B 18 4.531 -5.918 -1.786 1.00 0.00 C ATOM 580 C VAL B 18 4.268 -7.304 -1.217 1.00 0.00 C ATOM 581 O VAL B 18 4.899 -7.746 -0.277 1.00 0.00 O ATOM 582 CB VAL B 18 3.414 -4.973 -1.338 1.00 0.00 C ATOM 583 CG1 VAL B 18 3.447 -3.706 -2.193 1.00 0.00 C ATOM 584 CG2 VAL B 18 2.057 -5.673 -1.497 1.00 0.00 C ATOM 0 H VAL B 18 3.763 -5.586 -3.757 1.00 0.00 H new ATOM 0 HA VAL B 18 5.486 -5.533 -1.429 1.00 0.00 H new ATOM 0 HB VAL B 18 3.559 -4.705 -0.291 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.652 -3.032 -1.875 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.411 -3.212 -2.074 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.302 -3.970 -3.240 1.00 0.00 H new ATOM 0 HG21 VAL B 18 1.261 -5.000 -1.178 1.00 0.00 H new ATOM 0 HG22 VAL B 18 1.907 -5.943 -2.542 1.00 0.00 H new ATOM 0 HG23 VAL B 18 2.038 -6.574 -0.884 1.00 0.00 H new ATOM 594 N CYS B 19 3.329 -7.986 -1.798 1.00 0.00 N ATOM 595 CA CYS B 19 2.986 -9.348 -1.334 1.00 0.00 C ATOM 596 C CYS B 19 4.063 -10.326 -1.794 1.00 0.00 C ATOM 597 O CYS B 19 4.731 -10.959 -1.001 1.00 0.00 O ATOM 598 CB CYS B 19 1.638 -9.759 -1.946 1.00 0.00 C ATOM 599 SG CYS B 19 0.276 -9.716 -0.752 1.00 0.00 S ATOM 0 H CYS B 19 2.777 -7.650 -2.587 1.00 0.00 H new ATOM 0 HA CYS B 19 2.921 -9.361 -0.246 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.405 -9.095 -2.778 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.723 -10.765 -2.356 1.00 0.00 H new ATOM 604 N GLY B 20 4.224 -10.453 -3.075 1.00 0.00 N ATOM 605 CA GLY B 20 5.247 -11.391 -3.617 1.00 0.00 C ATOM 606 C GLY B 20 4.571 -12.401 -4.548 1.00 0.00 C ATOM 607 O GLY B 20 5.187 -13.339 -5.013 1.00 0.00 O ATOM 0 H GLY B 20 3.689 -9.945 -3.779 1.00 0.00 H new ATOM 0 HA2 GLY B 20 6.013 -10.837 -4.159 1.00 0.00 H new ATOM 0 HA3 GLY B 20 5.748 -11.911 -2.801 1.00 0.00 H new ATOM 626 N ARG B 22 1.408 -13.647 -3.659 1.00 0.00 N ATOM 627 CA ARG B 22 0.364 -14.327 -2.842 1.00 0.00 C ATOM 628 C ARG B 22 -1.021 -13.840 -3.272 1.00 0.00 C ATOM 629 O ARG B 22 -1.614 -14.362 -4.195 1.00 0.00 O ATOM 630 CB ARG B 22 0.587 -14.008 -1.361 1.00 0.00 C ATOM 631 CG ARG B 22 1.597 -14.996 -0.773 1.00 0.00 C ATOM 632 CD ARG B 22 1.113 -15.465 0.600 1.00 0.00 C ATOM 633 NE ARG B 22 2.241 -15.408 1.573 1.00 0.00 N ATOM 634 CZ ARG B 22 2.837 -14.272 1.814 1.00 0.00 C ATOM 635 NH1 ARG B 22 2.170 -13.154 1.729 1.00 0.00 N ATOM 636 NH2 ARG B 22 4.100 -14.256 2.142 1.00 0.00 N ATOM 0 HA ARG B 22 0.429 -15.405 -2.993 1.00 0.00 H new ATOM 0 HB2 ARG B 22 0.953 -12.987 -1.249 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -0.356 -14.070 -0.819 1.00 0.00 H new ATOM 0 HG2 ARG B 22 1.716 -15.850 -1.439 1.00 0.00 H new ATOM 0 HG3 ARG B 22 2.575 -14.523 -0.683 1.00 0.00 H new ATOM 0 HD2 ARG B 22 0.292 -14.835 0.942 1.00 0.00 H new ATOM 0 HD3 ARG B 22 0.728 -16.482 0.533 1.00 0.00 H new ATOM 0 HE ARG B 22 2.547 -16.256 2.050 1.00 0.00 H new ATOM 0 HH11 ARG B 22 1.182 -13.167 1.474 1.00 0.00 H new ATOM 0 HH12 ARG B 22 2.636 -12.266 1.917 1.00 0.00 H new ATOM 0 HH21 ARG B 22 4.620 -15.131 2.210 1.00 0.00 H new ATOM 0 HH22 ARG B 22 4.567 -13.369 2.331 1.00 0.00 H new ATOM 650 N GLY B 23 -1.538 -12.844 -2.612 1.00 0.00 N ATOM 651 CA GLY B 23 -2.884 -12.322 -2.980 1.00 0.00 C ATOM 652 C GLY B 23 -3.027 -10.882 -2.487 1.00 0.00 C ATOM 653 O GLY B 23 -3.133 -10.629 -1.303 1.00 0.00 O ATOM 0 H GLY B 23 -1.087 -12.367 -1.832 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -3.018 -12.362 -4.061 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -3.661 -12.947 -2.539 1.00 0.00 H new ATOM 657 N PHE B 24 -3.035 -9.936 -3.385 1.00 0.00 N ATOM 658 CA PHE B 24 -3.172 -8.515 -2.971 1.00 0.00 C ATOM 659 C PHE B 24 -4.435 -7.929 -3.602 1.00 0.00 C ATOM 660 O PHE B 24 -5.254 -8.638 -4.153 1.00 0.00 O ATOM 661 CB PHE B 24 -1.949 -7.727 -3.442 1.00 0.00 C ATOM 662 CG PHE B 24 -1.851 -7.800 -4.947 1.00 0.00 C ATOM 663 CD1 PHE B 24 -2.642 -6.958 -5.743 1.00 0.00 C ATOM 664 CD2 PHE B 24 -0.971 -8.708 -5.549 1.00 0.00 C ATOM 665 CE1 PHE B 24 -2.552 -7.028 -7.140 1.00 0.00 C ATOM 666 CE2 PHE B 24 -0.882 -8.778 -6.945 1.00 0.00 C ATOM 667 CZ PHE B 24 -1.671 -7.938 -7.741 1.00 0.00 C ATOM 0 H PHE B 24 -2.952 -10.088 -4.390 1.00 0.00 H new ATOM 0 HA PHE B 24 -3.243 -8.453 -1.885 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.028 -6.688 -3.122 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -1.045 -8.133 -2.988 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -3.320 -6.256 -5.280 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -0.361 -9.355 -4.936 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -3.161 -6.381 -7.753 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -0.205 -9.480 -7.408 1.00 0.00 H new ATOM 0 HZ PHE B 24 -1.601 -7.991 -8.817 1.00 0.00 H new ATOM 677 N PHE B 25 -4.599 -6.641 -3.524 1.00 0.00 N ATOM 678 CA PHE B 25 -5.809 -6.005 -4.117 1.00 0.00 C ATOM 679 C PHE B 25 -5.407 -4.730 -4.874 1.00 0.00 C ATOM 680 O PHE B 25 -4.858 -4.797 -5.955 1.00 0.00 O ATOM 681 CB PHE B 25 -6.802 -5.662 -3.002 1.00 0.00 C ATOM 682 CG PHE B 25 -7.562 -6.929 -2.587 1.00 0.00 C ATOM 683 CD1 PHE B 25 -8.093 -7.800 -3.567 1.00 0.00 C ATOM 684 CD2 PHE B 25 -7.740 -7.244 -1.225 1.00 0.00 C ATOM 685 CE1 PHE B 25 -8.786 -8.954 -3.183 1.00 0.00 C ATOM 686 CE2 PHE B 25 -8.435 -8.402 -0.853 1.00 0.00 C ATOM 687 CZ PHE B 25 -8.957 -9.254 -1.829 1.00 0.00 C ATOM 0 H PHE B 25 -3.947 -5.998 -3.075 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.279 -6.697 -4.816 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -6.273 -5.245 -2.145 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.502 -4.901 -3.346 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -7.963 -7.574 -4.615 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -7.339 -6.590 -0.465 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -9.190 -9.615 -3.936 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -8.568 -8.637 0.193 1.00 0.00 H new ATOM 0 HZ PHE B 25 -9.493 -10.145 -1.537 1.00 0.00 H new ATOM 697 N TYR B 26 -5.674 -3.572 -4.316 1.00 0.00 N ATOM 698 CA TYR B 26 -5.310 -2.298 -5.004 1.00 0.00 C ATOM 699 C TYR B 26 -6.136 -1.153 -4.403 1.00 0.00 C ATOM 700 O TYR B 26 -5.764 0.000 -4.476 1.00 0.00 O ATOM 701 CB TYR B 26 -5.585 -2.429 -6.517 1.00 0.00 C ATOM 702 CG TYR B 26 -5.972 -1.066 -7.118 1.00 0.00 C ATOM 703 CD1 TYR B 26 -7.260 -0.528 -6.898 1.00 0.00 C ATOM 704 CD2 TYR B 26 -5.049 -0.332 -7.892 1.00 0.00 C ATOM 705 CE1 TYR B 26 -7.608 0.714 -7.445 1.00 0.00 C ATOM 706 CE2 TYR B 26 -5.410 0.908 -8.434 1.00 0.00 C ATOM 707 CZ TYR B 26 -6.687 1.429 -8.211 1.00 0.00 C ATOM 708 OH TYR B 26 -7.038 2.651 -8.750 1.00 0.00 O ATOM 0 H TYR B 26 -6.130 -3.457 -3.411 1.00 0.00 H new ATOM 0 HA TYR B 26 -4.250 -2.086 -4.863 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.699 -2.816 -7.021 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -6.387 -3.148 -6.685 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -7.978 -1.076 -6.306 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -4.060 -0.728 -8.067 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -8.594 1.120 -7.273 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -4.698 1.464 -9.027 1.00 0.00 H new ATOM 0 HH TYR B 26 -6.281 3.016 -9.254 1.00 0.00 H new