USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 291 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 2 THR OG1 : rot 41:sc=-0.00687 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= 1.01 K(o=1,f=-0.091) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 126:sc= -0.931! USER MOD Single : A 28 THR OG1 : rot 87:sc= 1.22 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 103:sc= 0.801 USER MOD Single : A 44 TYR OH : rot 180:sc= -0.0041 USER MOD Single : A 46 ASN : amide:sc= -0.96 X(o=-0.96,f=-0.97) USER MOD ----------------------------------------------------------------- ATOM 16 N THR A 2 -4.237 -3.529 2.771 1.00 0.00 N ATOM 17 CA THR A 2 -3.530 -3.171 1.509 1.00 0.00 C ATOM 18 C THR A 2 -2.437 -4.197 1.200 1.00 0.00 C ATOM 19 O THR A 2 -1.855 -4.788 2.089 1.00 0.00 O ATOM 20 CB THR A 2 -2.914 -1.797 1.775 1.00 0.00 C ATOM 21 OG1 THR A 2 -3.950 -0.840 1.944 1.00 0.00 O ATOM 22 CG2 THR A 2 -2.033 -1.395 0.591 1.00 0.00 C ATOM 0 HA THR A 2 -4.203 -3.158 0.651 1.00 0.00 H new ATOM 0 HB THR A 2 -2.307 -1.838 2.680 1.00 0.00 H new ATOM 0 HG1 THR A 2 -4.671 -1.230 2.481 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.594 -0.416 0.780 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.239 -2.130 0.462 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.638 -1.352 -0.315 1.00 0.00 H new ATOM 30 N CYS A 3 -2.152 -4.409 -0.054 1.00 0.00 N ATOM 31 CA CYS A 3 -1.094 -5.392 -0.428 1.00 0.00 C ATOM 32 C CYS A 3 -0.181 -4.792 -1.501 1.00 0.00 C ATOM 33 O CYS A 3 -0.634 -4.353 -2.540 1.00 0.00 O ATOM 34 CB CYS A 3 -1.850 -6.601 -0.983 1.00 0.00 C ATOM 35 SG CYS A 3 -3.150 -7.089 0.178 1.00 0.00 S ATOM 0 H CYS A 3 -2.607 -3.943 -0.839 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.462 -5.663 0.418 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.286 -6.357 -1.952 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.162 -7.431 -1.144 1.00 0.00 H new ATOM 40 N CYS A 4 1.102 -4.762 -1.259 1.00 0.00 N ATOM 41 CA CYS A 4 2.033 -4.182 -2.269 1.00 0.00 C ATOM 42 C CYS A 4 3.097 -5.209 -2.671 1.00 0.00 C ATOM 43 O CYS A 4 3.512 -6.022 -1.870 1.00 0.00 O ATOM 44 CB CYS A 4 2.678 -2.987 -1.571 1.00 0.00 C ATOM 45 SG CYS A 4 2.622 -1.548 -2.667 1.00 0.00 S ATOM 0 H CYS A 4 1.544 -5.112 -0.409 1.00 0.00 H new ATOM 0 HA CYS A 4 1.516 -3.892 -3.184 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.154 -2.769 -0.640 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.710 -3.219 -1.309 1.00 0.00 H new ATOM 50 N PRO A 5 3.499 -5.132 -3.910 1.00 0.00 N ATOM 51 CA PRO A 5 4.524 -6.061 -4.444 1.00 0.00 C ATOM 52 C PRO A 5 5.916 -5.669 -3.945 1.00 0.00 C ATOM 53 O PRO A 5 6.340 -6.060 -2.876 1.00 0.00 O ATOM 54 CB PRO A 5 4.431 -5.868 -5.953 1.00 0.00 C ATOM 55 CG PRO A 5 3.876 -4.490 -6.137 1.00 0.00 C ATOM 56 CD PRO A 5 3.035 -4.178 -4.924 1.00 0.00 C ATOM 0 HA PRO A 5 4.363 -7.093 -4.133 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.409 -5.965 -6.424 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.783 -6.618 -6.407 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.681 -3.763 -6.244 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.275 -4.436 -7.045 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.176 -3.148 -4.596 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.973 -4.304 -5.133 1.00 0.00 H new ATOM 64 N SER A 6 6.628 -4.901 -4.720 1.00 0.00 N ATOM 65 CA SER A 6 7.997 -4.478 -4.305 1.00 0.00 C ATOM 66 C SER A 6 7.980 -3.956 -2.865 1.00 0.00 C ATOM 67 O SER A 6 7.257 -3.036 -2.535 1.00 0.00 O ATOM 68 CB SER A 6 8.376 -3.363 -5.275 1.00 0.00 C ATOM 69 OG SER A 6 9.462 -2.621 -4.737 1.00 0.00 O ATOM 0 H SER A 6 6.322 -4.546 -5.626 1.00 0.00 H new ATOM 0 HA SER A 6 8.709 -5.303 -4.332 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.652 -3.785 -6.242 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.522 -2.708 -5.445 1.00 0.00 H new ATOM 0 HG SER A 6 9.709 -1.905 -5.359 1.00 0.00 H new ATOM 75 N ILE A 7 8.775 -4.534 -2.006 1.00 0.00 N ATOM 76 CA ILE A 7 8.805 -4.067 -0.592 1.00 0.00 C ATOM 77 C ILE A 7 8.916 -2.541 -0.544 1.00 0.00 C ATOM 78 O ILE A 7 8.109 -1.871 0.068 1.00 0.00 O ATOM 79 CB ILE A 7 10.050 -4.718 0.011 1.00 0.00 C ATOM 80 CG1 ILE A 7 9.812 -6.222 0.165 1.00 0.00 C ATOM 81 CG2 ILE A 7 10.333 -4.104 1.383 1.00 0.00 C ATOM 82 CD1 ILE A 7 10.849 -6.991 -0.655 1.00 0.00 C ATOM 0 H ILE A 7 9.404 -5.308 -2.222 1.00 0.00 H new ATOM 0 HA ILE A 7 7.901 -4.336 -0.046 1.00 0.00 H new ATOM 0 HB ILE A 7 10.904 -4.549 -0.645 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.881 -6.506 1.215 1.00 0.00 H new ATOM 0 HG13 ILE A 7 8.807 -6.478 -0.169 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.221 -4.568 1.813 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.500 -3.032 1.275 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.480 -4.274 2.040 1.00 0.00 H new ATOM 0 HD11 ILE A 7 10.679 -8.062 -0.545 1.00 0.00 H new ATOM 0 HD12 ILE A 7 10.759 -6.716 -1.706 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.850 -6.744 -0.300 1.00 0.00 H new ATOM 94 N VAL A 8 9.906 -1.986 -1.188 1.00 0.00 N ATOM 95 CA VAL A 8 10.060 -0.503 -1.179 1.00 0.00 C ATOM 96 C VAL A 8 8.701 0.162 -1.411 1.00 0.00 C ATOM 97 O VAL A 8 8.329 1.091 -0.723 1.00 0.00 O ATOM 98 CB VAL A 8 11.019 -0.194 -2.329 1.00 0.00 C ATOM 99 CG1 VAL A 8 10.929 1.290 -2.690 1.00 0.00 C ATOM 100 CG2 VAL A 8 12.450 -0.526 -1.900 1.00 0.00 C ATOM 0 H VAL A 8 10.614 -2.494 -1.719 1.00 0.00 H new ATOM 0 HA VAL A 8 10.440 -0.129 -0.228 1.00 0.00 H new ATOM 0 HB VAL A 8 10.748 -0.795 -3.197 1.00 0.00 H new ATOM 0 HG11 VAL A 8 11.614 1.507 -3.510 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.910 1.529 -2.995 1.00 0.00 H new ATOM 0 HG13 VAL A 8 11.199 1.892 -1.823 1.00 0.00 H new ATOM 0 HG21 VAL A 8 13.135 -0.306 -2.719 1.00 0.00 H new ATOM 0 HG22 VAL A 8 12.718 0.075 -1.031 1.00 0.00 H new ATOM 0 HG23 VAL A 8 12.517 -1.583 -1.644 1.00 0.00 H new ATOM 110 N ALA A 9 7.953 -0.310 -2.373 1.00 0.00 N ATOM 111 CA ALA A 9 6.617 0.293 -2.639 1.00 0.00 C ATOM 112 C ALA A 9 5.820 0.376 -1.337 1.00 0.00 C ATOM 113 O ALA A 9 5.177 1.367 -1.051 1.00 0.00 O ATOM 114 CB ALA A 9 5.940 -0.659 -3.626 1.00 0.00 C ATOM 0 H ALA A 9 8.210 -1.085 -2.984 1.00 0.00 H new ATOM 0 HA ALA A 9 6.687 1.305 -3.039 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.947 -0.282 -3.872 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.538 -0.727 -4.535 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.852 -1.648 -3.176 1.00 0.00 H new ATOM 120 N ARG A 10 5.860 -0.658 -0.540 1.00 0.00 N ATOM 121 CA ARG A 10 5.111 -0.635 0.748 1.00 0.00 C ATOM 122 C ARG A 10 5.752 0.369 1.708 1.00 0.00 C ATOM 123 O ARG A 10 5.081 1.191 2.301 1.00 0.00 O ATOM 124 CB ARG A 10 5.224 -2.055 1.303 1.00 0.00 C ATOM 125 CG ARG A 10 4.076 -2.310 2.282 1.00 0.00 C ATOM 126 CD ARG A 10 4.637 -2.835 3.605 1.00 0.00 C ATOM 127 NE ARG A 10 4.251 -4.272 3.641 1.00 0.00 N ATOM 128 CZ ARG A 10 3.651 -4.761 4.693 1.00 0.00 C ATOM 129 NH1 ARG A 10 4.351 -5.129 5.731 1.00 0.00 N ATOM 130 NH2 ARG A 10 2.352 -4.882 4.706 1.00 0.00 N ATOM 0 H ARG A 10 6.379 -1.516 -0.726 1.00 0.00 H new ATOM 0 HA ARG A 10 4.072 -0.334 0.616 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.190 -2.779 0.489 1.00 0.00 H new ATOM 0 HB3 ARG A 10 6.182 -2.186 1.806 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.518 -1.389 2.452 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.378 -3.032 1.859 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.719 -2.715 3.650 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.221 -2.293 4.454 1.00 0.00 H new ATOM 0 HE ARG A 10 4.455 -4.875 2.844 1.00 0.00 H new ATOM 0 HH11 ARG A 10 5.367 -5.035 5.721 1.00 0.00 H new ATOM 0 HH12 ARG A 10 3.883 -5.511 6.553 1.00 0.00 H new ATOM 0 HH21 ARG A 10 1.805 -4.595 3.894 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.884 -5.264 5.528 1.00 0.00 H new ATOM 144 N SER A 11 7.046 0.312 1.863 1.00 0.00 N ATOM 145 CA SER A 11 7.727 1.268 2.783 1.00 0.00 C ATOM 146 C SER A 11 7.165 2.676 2.577 1.00 0.00 C ATOM 147 O SER A 11 6.920 3.401 3.519 1.00 0.00 O ATOM 148 CB SER A 11 9.204 1.212 2.391 1.00 0.00 C ATOM 149 OG SER A 11 9.751 2.523 2.438 1.00 0.00 O ATOM 0 H SER A 11 7.661 -0.353 1.394 1.00 0.00 H new ATOM 0 HA SER A 11 7.579 1.015 3.833 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.748 0.554 3.069 1.00 0.00 H new ATOM 0 HB3 SER A 11 9.311 0.796 1.389 1.00 0.00 H new ATOM 0 HG SER A 11 10.698 2.491 2.189 1.00 0.00 H new ATOM 155 N ASN A 12 6.953 3.066 1.348 1.00 0.00 N ATOM 156 CA ASN A 12 6.400 4.424 1.084 1.00 0.00 C ATOM 157 C ASN A 12 4.904 4.449 1.411 1.00 0.00 C ATOM 158 O ASN A 12 4.382 5.430 1.901 1.00 0.00 O ATOM 159 CB ASN A 12 6.629 4.663 -0.409 1.00 0.00 C ATOM 160 CG ASN A 12 8.128 4.810 -0.681 1.00 0.00 C ATOM 161 OD1 ASN A 12 8.644 5.909 -0.721 1.00 0.00 O ATOM 162 ND2 ASN A 12 8.853 3.742 -0.869 1.00 0.00 N ATOM 0 H ASN A 12 7.139 2.503 0.518 1.00 0.00 H new ATOM 0 HA ASN A 12 6.874 5.193 1.693 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.224 3.832 -0.987 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.101 5.561 -0.729 1.00 0.00 H new ATOM 0 HD21 ASN A 12 9.853 3.830 -1.050 1.00 0.00 H new ATOM 0 HD22 ASN A 12 8.420 2.819 -0.835 1.00 0.00 H new ATOM 169 N PHE A 13 4.213 3.373 1.146 1.00 0.00 N ATOM 170 CA PHE A 13 2.752 3.332 1.448 1.00 0.00 C ATOM 171 C PHE A 13 2.526 3.493 2.952 1.00 0.00 C ATOM 172 O PHE A 13 1.552 4.076 3.385 1.00 0.00 O ATOM 173 CB PHE A 13 2.287 1.953 0.978 1.00 0.00 C ATOM 174 CG PHE A 13 0.854 1.737 1.400 1.00 0.00 C ATOM 175 CD1 PHE A 13 -0.129 2.670 1.050 1.00 0.00 C ATOM 176 CD2 PHE A 13 0.506 0.600 2.142 1.00 0.00 C ATOM 177 CE1 PHE A 13 -1.458 2.468 1.440 1.00 0.00 C ATOM 178 CE2 PHE A 13 -0.823 0.398 2.532 1.00 0.00 C ATOM 179 CZ PHE A 13 -1.805 1.331 2.182 1.00 0.00 C ATOM 0 H PHE A 13 4.596 2.522 0.734 1.00 0.00 H new ATOM 0 HA PHE A 13 2.203 4.134 0.954 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.374 1.878 -0.106 1.00 0.00 H new ATOM 0 HB3 PHE A 13 2.924 1.178 1.404 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.138 3.547 0.478 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.264 -0.120 2.413 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -2.216 3.188 1.169 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.091 -0.479 3.103 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.830 1.175 2.484 1.00 0.00 H new ATOM 189 N ASN A 14 3.427 2.991 3.752 1.00 0.00 N ATOM 190 CA ASN A 14 3.270 3.126 5.228 1.00 0.00 C ATOM 191 C ASN A 14 3.736 4.517 5.653 1.00 0.00 C ATOM 192 O ASN A 14 3.291 5.063 6.643 1.00 0.00 O ATOM 193 CB ASN A 14 4.171 2.045 5.827 1.00 0.00 C ATOM 194 CG ASN A 14 3.309 0.908 6.379 1.00 0.00 C ATOM 195 OD1 ASN A 14 3.140 0.783 7.576 1.00 0.00 O ATOM 196 ND2 ASN A 14 2.753 0.067 5.550 1.00 0.00 N ATOM 0 H ASN A 14 4.264 2.494 3.448 1.00 0.00 H new ATOM 0 HA ASN A 14 2.238 3.009 5.559 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.852 1.663 5.067 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.785 2.468 6.622 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.177 -0.695 5.907 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.895 0.172 4.545 1.00 0.00 H new ATOM 203 N VAL A 15 4.626 5.094 4.895 1.00 0.00 N ATOM 204 CA VAL A 15 5.127 6.455 5.224 1.00 0.00 C ATOM 205 C VAL A 15 4.136 7.500 4.696 1.00 0.00 C ATOM 206 O VAL A 15 3.819 8.465 5.364 1.00 0.00 O ATOM 207 CB VAL A 15 6.498 6.533 4.524 1.00 0.00 C ATOM 208 CG1 VAL A 15 6.600 7.777 3.633 1.00 0.00 C ATOM 209 CG2 VAL A 15 7.600 6.584 5.585 1.00 0.00 C ATOM 0 H VAL A 15 5.030 4.677 4.056 1.00 0.00 H new ATOM 0 HA VAL A 15 5.225 6.647 6.292 1.00 0.00 H new ATOM 0 HB VAL A 15 6.612 5.651 3.894 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.579 7.802 3.154 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.823 7.742 2.869 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.471 8.672 4.242 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.573 6.639 5.097 1.00 0.00 H new ATOM 0 HG22 VAL A 15 7.459 7.463 6.214 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.554 5.686 6.201 1.00 0.00 H new ATOM 219 N CYS A 16 3.639 7.307 3.503 1.00 0.00 N ATOM 220 CA CYS A 16 2.663 8.282 2.938 1.00 0.00 C ATOM 221 C CYS A 16 1.363 8.239 3.744 1.00 0.00 C ATOM 222 O CYS A 16 0.610 9.192 3.779 1.00 0.00 O ATOM 223 CB CYS A 16 2.415 7.817 1.503 1.00 0.00 C ATOM 224 SG CYS A 16 1.083 8.805 0.780 1.00 0.00 S ATOM 0 H CYS A 16 3.866 6.518 2.897 1.00 0.00 H new ATOM 0 HA CYS A 16 3.034 9.306 2.972 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.324 7.922 0.911 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.148 6.760 1.491 1.00 0.00 H new ATOM 229 N ARG A 17 1.096 7.139 4.394 1.00 0.00 N ATOM 230 CA ARG A 17 -0.151 7.031 5.202 1.00 0.00 C ATOM 231 C ARG A 17 0.104 7.548 6.620 1.00 0.00 C ATOM 232 O ARG A 17 -0.812 7.772 7.386 1.00 0.00 O ATOM 233 CB ARG A 17 -0.482 5.536 5.222 1.00 0.00 C ATOM 234 CG ARG A 17 -1.713 5.294 6.099 1.00 0.00 C ATOM 235 CD ARG A 17 -2.973 5.724 5.344 1.00 0.00 C ATOM 236 NE ARG A 17 -3.385 7.004 5.986 1.00 0.00 N ATOM 237 CZ ARG A 17 -3.887 7.001 7.190 1.00 0.00 C ATOM 238 NH1 ARG A 17 -5.123 6.631 7.384 1.00 0.00 N ATOM 239 NH2 ARG A 17 -3.151 7.367 8.205 1.00 0.00 N ATOM 0 H ARG A 17 1.689 6.309 4.400 1.00 0.00 H new ATOM 0 HA ARG A 17 -0.970 7.620 4.789 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -0.670 5.181 4.209 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.367 4.970 5.606 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -1.779 4.240 6.367 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -1.625 5.855 7.030 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.770 5.862 4.282 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.758 4.971 5.423 1.00 0.00 H new ATOM 0 HE ARG A 17 -3.274 7.884 5.483 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.699 6.343 6.593 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.513 6.630 8.327 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -2.184 7.655 8.056 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -3.543 7.365 9.147 1.00 0.00 H new ATOM 253 N LEU A 18 1.347 7.744 6.970 1.00 0.00 N ATOM 254 CA LEU A 18 1.671 8.253 8.332 1.00 0.00 C ATOM 255 C LEU A 18 0.920 9.561 8.602 1.00 0.00 C ATOM 256 O LEU A 18 0.325 9.728 9.648 1.00 0.00 O ATOM 257 CB LEU A 18 3.182 8.493 8.314 1.00 0.00 C ATOM 258 CG LEU A 18 3.792 8.012 9.632 1.00 0.00 C ATOM 259 CD1 LEU A 18 4.705 6.814 9.364 1.00 0.00 C ATOM 260 CD2 LEU A 18 4.610 9.145 10.258 1.00 0.00 C ATOM 0 H LEU A 18 2.153 7.573 6.369 1.00 0.00 H new ATOM 0 HA LEU A 18 1.378 7.554 9.116 1.00 0.00 H new ATOM 0 HB2 LEU A 18 3.635 7.962 7.477 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.391 9.553 8.170 1.00 0.00 H new ATOM 0 HG LEU A 18 2.995 7.717 10.315 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.140 6.471 10.303 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.125 6.007 8.917 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.502 7.109 8.681 1.00 0.00 H new ATOM 0 HD21 LEU A 18 5.045 8.804 11.197 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.407 9.439 9.575 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.961 10.000 10.448 1.00 0.00 H new ATOM 272 N PRO A 19 0.973 10.448 7.643 1.00 0.00 N ATOM 273 CA PRO A 19 0.291 11.752 7.778 1.00 0.00 C ATOM 274 C PRO A 19 -1.203 11.600 7.475 1.00 0.00 C ATOM 275 O PRO A 19 -1.761 10.524 7.576 1.00 0.00 O ATOM 276 CB PRO A 19 0.977 12.621 6.727 1.00 0.00 C ATOM 277 CG PRO A 19 1.504 11.668 5.701 1.00 0.00 C ATOM 278 CD PRO A 19 1.670 10.320 6.360 1.00 0.00 C ATOM 0 HA PRO A 19 0.357 12.175 8.780 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.275 13.327 6.283 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.783 13.208 7.168 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.817 11.598 4.857 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.458 12.020 5.308 1.00 0.00 H new ATOM 0 HD2 PRO A 19 1.238 9.525 5.752 1.00 0.00 H new ATOM 0 HD3 PRO A 19 2.723 10.076 6.503 1.00 0.00 H new ATOM 286 N GLY A 20 -1.856 12.666 7.106 1.00 0.00 N ATOM 287 CA GLY A 20 -3.312 12.582 6.799 1.00 0.00 C ATOM 288 C GLY A 20 -3.504 12.287 5.311 1.00 0.00 C ATOM 289 O GLY A 20 -3.906 13.143 4.546 1.00 0.00 O ATOM 0 H GLY A 20 -1.444 13.594 7.003 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.776 11.799 7.399 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.804 13.518 7.061 1.00 0.00 H new ATOM 293 N THR A 21 -3.220 11.085 4.893 1.00 0.00 N ATOM 294 CA THR A 21 -3.386 10.735 3.453 1.00 0.00 C ATOM 295 C THR A 21 -4.170 9.427 3.315 1.00 0.00 C ATOM 296 O THR A 21 -3.894 8.464 4.004 1.00 0.00 O ATOM 297 CB THR A 21 -1.962 10.565 2.922 1.00 0.00 C ATOM 298 OG1 THR A 21 -1.056 11.276 3.760 1.00 0.00 O ATOM 299 CG2 THR A 21 -1.880 11.106 1.491 1.00 0.00 C ATOM 0 H THR A 21 -2.880 10.328 5.486 1.00 0.00 H new ATOM 0 HA THR A 21 -3.939 11.496 2.903 1.00 0.00 H new ATOM 0 HB THR A 21 -1.697 9.508 2.920 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.353 10.668 4.071 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.865 10.984 1.114 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.572 10.556 0.854 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.145 12.163 1.486 1.00 0.00 H new ATOM 307 N PRO A 22 -5.125 9.437 2.425 1.00 0.00 N ATOM 308 CA PRO A 22 -5.962 8.234 2.193 1.00 0.00 C ATOM 309 C PRO A 22 -5.164 7.158 1.448 1.00 0.00 C ATOM 310 O PRO A 22 -4.416 7.446 0.535 1.00 0.00 O ATOM 311 CB PRO A 22 -7.109 8.756 1.332 1.00 0.00 C ATOM 312 CG PRO A 22 -6.563 9.970 0.650 1.00 0.00 C ATOM 313 CD PRO A 22 -5.515 10.558 1.562 1.00 0.00 C ATOM 0 HA PRO A 22 -6.306 7.768 3.116 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.430 8.008 0.607 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.978 9.004 1.941 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -6.130 9.707 -0.315 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.356 10.693 0.458 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.665 10.942 0.998 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.913 11.390 2.144 1.00 0.00 H new ATOM 321 N GLU A 23 -5.322 5.922 1.833 1.00 0.00 N ATOM 322 CA GLU A 23 -4.576 4.824 1.152 1.00 0.00 C ATOM 323 C GLU A 23 -4.621 5.010 -0.367 1.00 0.00 C ATOM 324 O GLU A 23 -3.703 4.645 -1.073 1.00 0.00 O ATOM 325 CB GLU A 23 -5.308 3.543 1.556 1.00 0.00 C ATOM 326 CG GLU A 23 -4.959 3.186 3.002 1.00 0.00 C ATOM 327 CD GLU A 23 -5.210 1.695 3.235 1.00 0.00 C ATOM 328 OE1 GLU A 23 -4.673 1.167 4.194 1.00 0.00 O ATOM 329 OE2 GLU A 23 -5.935 1.107 2.449 1.00 0.00 O ATOM 0 H GLU A 23 -5.936 5.623 2.591 1.00 0.00 H new ATOM 0 HA GLU A 23 -3.524 4.803 1.436 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.385 3.680 1.454 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.027 2.726 0.891 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -3.915 3.426 3.205 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -5.562 3.779 3.690 1.00 0.00 H new ATOM 336 N ALA A 24 -5.683 5.571 -0.876 1.00 0.00 N ATOM 337 CA ALA A 24 -5.785 5.775 -2.350 1.00 0.00 C ATOM 338 C ALA A 24 -4.683 6.723 -2.834 1.00 0.00 C ATOM 339 O ALA A 24 -4.075 6.509 -3.863 1.00 0.00 O ATOM 340 CB ALA A 24 -7.159 6.404 -2.569 1.00 0.00 C ATOM 0 H ALA A 24 -6.485 5.897 -0.336 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.668 4.842 -2.902 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.311 6.586 -3.633 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.931 5.728 -2.203 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -7.217 7.348 -2.028 1.00 0.00 H new ATOM 346 N LEU A 25 -4.425 7.770 -2.099 1.00 0.00 N ATOM 347 CA LEU A 25 -3.369 8.731 -2.517 1.00 0.00 C ATOM 348 C LEU A 25 -1.991 8.066 -2.452 1.00 0.00 C ATOM 349 O LEU A 25 -1.135 8.307 -3.279 1.00 0.00 O ATOM 350 CB LEU A 25 -3.464 9.874 -1.510 1.00 0.00 C ATOM 351 CG LEU A 25 -3.503 11.209 -2.253 1.00 0.00 C ATOM 352 CD1 LEU A 25 -4.767 11.975 -1.859 1.00 0.00 C ATOM 353 CD2 LEU A 25 -2.270 12.035 -1.883 1.00 0.00 C ATOM 0 H LEU A 25 -4.901 8.000 -1.227 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.502 9.076 -3.542 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.359 9.760 -0.899 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.610 9.848 -0.833 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.509 11.027 -3.328 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.795 12.927 -2.389 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.646 11.387 -2.123 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.762 12.158 -0.784 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.298 12.987 -2.413 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.263 12.218 -0.808 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.369 11.490 -2.164 1.00 0.00 H new ATOM 365 N CYS A 26 -1.771 7.232 -1.472 1.00 0.00 N ATOM 366 CA CYS A 26 -0.448 6.553 -1.356 1.00 0.00 C ATOM 367 C CYS A 26 -0.429 5.284 -2.211 1.00 0.00 C ATOM 368 O CYS A 26 0.510 5.029 -2.938 1.00 0.00 O ATOM 369 CB CYS A 26 -0.309 6.210 0.126 1.00 0.00 C ATOM 370 SG CYS A 26 -0.575 7.702 1.112 1.00 0.00 S ATOM 0 H CYS A 26 -2.448 6.992 -0.748 1.00 0.00 H new ATOM 0 HA CYS A 26 0.372 7.180 -1.705 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.033 5.443 0.403 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.681 5.800 0.325 1.00 0.00 H new ATOM 375 N ALA A 27 -1.460 4.489 -2.135 1.00 0.00 N ATOM 376 CA ALA A 27 -1.496 3.243 -2.949 1.00 0.00 C ATOM 377 C ALA A 27 -1.051 3.544 -4.381 1.00 0.00 C ATOM 378 O ALA A 27 -0.393 2.748 -5.021 1.00 0.00 O ATOM 379 CB ALA A 27 -2.958 2.793 -2.922 1.00 0.00 C ATOM 0 H ALA A 27 -2.277 4.648 -1.546 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.829 2.473 -2.562 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.067 1.877 -3.502 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.263 2.609 -1.892 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.587 3.572 -3.353 1.00 0.00 H new ATOM 385 N THR A 28 -1.401 4.696 -4.888 1.00 0.00 N ATOM 386 CA THR A 28 -0.995 5.055 -6.277 1.00 0.00 C ATOM 387 C THR A 28 0.463 5.521 -6.290 1.00 0.00 C ATOM 388 O THR A 28 1.263 5.066 -7.084 1.00 0.00 O ATOM 389 CB THR A 28 -1.927 6.199 -6.679 1.00 0.00 C ATOM 390 OG1 THR A 28 -3.270 5.849 -6.360 1.00 0.00 O ATOM 391 CG2 THR A 28 -1.799 6.458 -8.182 1.00 0.00 C ATOM 0 H THR A 28 -1.950 5.403 -4.400 1.00 0.00 H new ATOM 0 HA THR A 28 -1.069 4.211 -6.963 1.00 0.00 H new ATOM 0 HB THR A 28 -1.653 7.103 -6.136 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.460 6.095 -5.431 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.463 7.273 -8.469 1.00 0.00 H new ATOM 0 HG22 THR A 28 -0.770 6.728 -8.418 1.00 0.00 H new ATOM 0 HG23 THR A 28 -2.073 5.557 -8.731 1.00 0.00 H new ATOM 399 N TYR A 29 0.813 6.422 -5.415 1.00 0.00 N ATOM 400 CA TYR A 29 2.219 6.914 -5.374 1.00 0.00 C ATOM 401 C TYR A 29 3.160 5.772 -4.984 1.00 0.00 C ATOM 402 O TYR A 29 4.325 5.765 -5.334 1.00 0.00 O ATOM 403 CB TYR A 29 2.224 8.005 -4.300 1.00 0.00 C ATOM 404 CG TYR A 29 3.253 9.053 -4.651 1.00 0.00 C ATOM 405 CD1 TYR A 29 4.611 8.717 -4.684 1.00 0.00 C ATOM 406 CD2 TYR A 29 2.847 10.360 -4.943 1.00 0.00 C ATOM 407 CE1 TYR A 29 5.565 9.690 -5.009 1.00 0.00 C ATOM 408 CE2 TYR A 29 3.800 11.333 -5.267 1.00 0.00 C ATOM 409 CZ TYR A 29 5.159 10.997 -5.300 1.00 0.00 C ATOM 410 OH TYR A 29 6.099 11.957 -5.620 1.00 0.00 O ATOM 0 H TYR A 29 0.187 6.839 -4.726 1.00 0.00 H new ATOM 0 HA TYR A 29 2.557 7.292 -6.339 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.237 8.461 -4.225 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.450 7.570 -3.326 1.00 0.00 H new ATOM 0 HD1 TYR A 29 4.923 7.708 -4.459 1.00 0.00 H new ATOM 0 HD2 TYR A 29 1.799 10.618 -4.918 1.00 0.00 H new ATOM 0 HE1 TYR A 29 6.613 9.431 -5.035 1.00 0.00 H new ATOM 0 HE2 TYR A 29 3.487 12.342 -5.491 1.00 0.00 H new ATOM 0 HH TYR A 29 5.649 12.810 -5.795 1.00 0.00 H new ATOM 420 N THR A 30 2.662 4.804 -4.265 1.00 0.00 N ATOM 421 CA THR A 30 3.523 3.658 -3.853 1.00 0.00 C ATOM 422 C THR A 30 3.341 2.485 -4.820 1.00 0.00 C ATOM 423 O THR A 30 4.295 1.941 -5.340 1.00 0.00 O ATOM 424 CB THR A 30 3.036 3.279 -2.454 1.00 0.00 C ATOM 425 OG1 THR A 30 1.757 2.661 -2.553 1.00 0.00 O ATOM 426 CG2 THR A 30 2.938 4.536 -1.585 1.00 0.00 C ATOM 0 H THR A 30 1.695 4.757 -3.944 1.00 0.00 H new ATOM 0 HA THR A 30 4.582 3.914 -3.860 1.00 0.00 H new ATOM 0 HB THR A 30 3.741 2.584 -1.997 1.00 0.00 H new ATOM 0 HG1 THR A 30 1.854 1.691 -2.451 1.00 0.00 H new ATOM 0 HG21 THR A 30 2.591 4.263 -0.588 1.00 0.00 H new ATOM 0 HG22 THR A 30 3.919 5.005 -1.512 1.00 0.00 H new ATOM 0 HG23 THR A 30 2.234 5.236 -2.036 1.00 0.00 H new ATOM 434 N GLY A 31 2.121 2.092 -5.067 1.00 0.00 N ATOM 435 CA GLY A 31 1.876 0.956 -5.999 1.00 0.00 C ATOM 436 C GLY A 31 1.136 -0.162 -5.262 1.00 0.00 C ATOM 437 O GLY A 31 1.172 -1.310 -5.659 1.00 0.00 O ATOM 0 H GLY A 31 1.283 2.509 -4.663 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.289 1.293 -6.853 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.822 0.583 -6.390 1.00 0.00 H new ATOM 441 N CYS A 32 0.466 0.163 -4.190 1.00 0.00 N ATOM 442 CA CYS A 32 -0.276 -0.883 -3.427 1.00 0.00 C ATOM 443 C CYS A 32 -1.755 -0.883 -3.829 1.00 0.00 C ATOM 444 O CYS A 32 -2.227 0.019 -4.492 1.00 0.00 O ATOM 445 CB CYS A 32 -0.121 -0.487 -1.959 1.00 0.00 C ATOM 446 SG CYS A 32 1.622 -0.154 -1.601 1.00 0.00 S ATOM 0 H CYS A 32 0.400 1.107 -3.809 1.00 0.00 H new ATOM 0 HA CYS A 32 0.106 -1.885 -3.622 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.722 0.397 -1.745 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.489 -1.286 -1.315 1.00 0.00 H new ATOM 451 N ILE A 33 -2.489 -1.887 -3.433 1.00 0.00 N ATOM 452 CA ILE A 33 -3.935 -1.942 -3.792 1.00 0.00 C ATOM 453 C ILE A 33 -4.795 -1.993 -2.525 1.00 0.00 C ATOM 454 O ILE A 33 -4.348 -2.415 -1.478 1.00 0.00 O ATOM 455 CB ILE A 33 -4.095 -3.233 -4.597 1.00 0.00 C ATOM 456 CG1 ILE A 33 -3.514 -4.405 -3.800 1.00 0.00 C ATOM 457 CG2 ILE A 33 -3.347 -3.104 -5.926 1.00 0.00 C ATOM 458 CD1 ILE A 33 -4.435 -5.619 -3.932 1.00 0.00 C ATOM 0 H ILE A 33 -2.150 -2.672 -2.876 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.252 -1.065 -4.357 1.00 0.00 H new ATOM 0 HB ILE A 33 -5.153 -3.410 -4.791 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -2.517 -4.650 -4.167 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -3.408 -4.128 -2.751 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -3.462 -4.024 -6.499 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -3.757 -2.269 -6.495 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.289 -2.926 -5.732 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -4.021 -6.453 -3.365 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -5.423 -5.370 -3.544 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -4.518 -5.900 -4.982 1.00 0.00 H new ATOM 470 N ILE A 34 -6.026 -1.566 -2.612 1.00 0.00 N ATOM 471 CA ILE A 34 -6.910 -1.592 -1.411 1.00 0.00 C ATOM 472 C ILE A 34 -7.912 -2.746 -1.516 1.00 0.00 C ATOM 473 O ILE A 34 -8.637 -2.865 -2.484 1.00 0.00 O ATOM 474 CB ILE A 34 -7.636 -0.247 -1.420 1.00 0.00 C ATOM 475 CG1 ILE A 34 -6.607 0.885 -1.360 1.00 0.00 C ATOM 476 CG2 ILE A 34 -8.563 -0.157 -0.206 1.00 0.00 C ATOM 477 CD1 ILE A 34 -7.011 1.993 -2.333 1.00 0.00 C ATOM 0 H ILE A 34 -6.457 -1.201 -3.461 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.348 -1.743 -0.489 1.00 0.00 H new ATOM 0 HB ILE A 34 -8.225 -0.158 -2.333 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -6.545 1.281 -0.346 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.618 0.505 -1.615 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -9.080 0.802 -0.213 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -9.295 -0.964 -0.246 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -7.975 -0.245 0.708 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.279 2.799 -2.291 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -7.051 1.591 -3.346 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -7.992 2.379 -2.057 1.00 0.00 H new ATOM 489 N ILE A 35 -7.959 -3.593 -0.525 1.00 0.00 N ATOM 490 CA ILE A 35 -8.914 -4.737 -0.565 1.00 0.00 C ATOM 491 C ILE A 35 -9.742 -4.774 0.723 1.00 0.00 C ATOM 492 O ILE A 35 -9.218 -4.587 1.803 1.00 0.00 O ATOM 493 CB ILE A 35 -8.036 -5.983 -0.678 1.00 0.00 C ATOM 494 CG1 ILE A 35 -6.969 -5.955 0.420 1.00 0.00 C ATOM 495 CG2 ILE A 35 -7.355 -6.005 -2.048 1.00 0.00 C ATOM 496 CD1 ILE A 35 -6.645 -7.385 0.854 1.00 0.00 C ATOM 0 H ILE A 35 -7.377 -3.543 0.311 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.618 -4.662 -1.394 1.00 0.00 H new ATOM 0 HB ILE A 35 -8.653 -6.874 -0.564 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.068 -5.462 0.054 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.325 -5.377 1.273 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -6.729 -6.893 -2.129 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.113 -6.023 -2.831 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -6.737 -5.114 -2.162 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -5.885 -7.365 1.636 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -7.547 -7.862 1.237 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -6.271 -7.949 -0.001 1.00 0.00 H new ATOM 508 N PRO A 36 -11.015 -5.009 0.560 1.00 0.00 N ATOM 509 CA PRO A 36 -11.935 -5.067 1.723 1.00 0.00 C ATOM 510 C PRO A 36 -11.732 -6.364 2.513 1.00 0.00 C ATOM 511 O PRO A 36 -12.215 -6.509 3.617 1.00 0.00 O ATOM 512 CB PRO A 36 -13.320 -5.032 1.084 1.00 0.00 C ATOM 513 CG PRO A 36 -13.125 -5.567 -0.300 1.00 0.00 C ATOM 514 CD PRO A 36 -11.711 -5.244 -0.709 1.00 0.00 C ATOM 0 HA PRO A 36 -11.774 -4.256 2.433 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -14.029 -5.641 1.646 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.718 -4.018 1.062 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -13.296 -6.643 -0.324 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.838 -5.116 -0.991 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -11.259 -6.066 -1.265 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.673 -4.365 -1.353 1.00 0.00 H new ATOM 553 N CYS A 40 -4.169 -10.825 1.112 1.00 0.00 N ATOM 554 CA CYS A 40 -3.471 -10.372 -0.124 1.00 0.00 C ATOM 555 C CYS A 40 -3.349 -11.536 -1.112 1.00 0.00 C ATOM 556 O CYS A 40 -3.541 -12.680 -0.747 1.00 0.00 O ATOM 557 CB CYS A 40 -2.088 -9.920 0.351 1.00 0.00 C ATOM 558 SG CYS A 40 -2.258 -8.442 1.384 1.00 0.00 S ATOM 0 HA CYS A 40 -4.006 -9.573 -0.638 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.607 -10.718 0.916 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.449 -9.706 -0.506 1.00 0.00 H new ATOM 563 N PRO A 41 -3.031 -11.205 -2.334 1.00 0.00 N ATOM 564 CA PRO A 41 -2.881 -12.238 -3.390 1.00 0.00 C ATOM 565 C PRO A 41 -1.645 -13.101 -3.118 1.00 0.00 C ATOM 566 O PRO A 41 -1.137 -13.144 -2.015 1.00 0.00 O ATOM 567 CB PRO A 41 -2.710 -11.420 -4.668 1.00 0.00 C ATOM 568 CG PRO A 41 -2.180 -10.102 -4.205 1.00 0.00 C ATOM 569 CD PRO A 41 -2.781 -9.854 -2.848 1.00 0.00 C ATOM 0 HA PRO A 41 -3.724 -12.927 -3.443 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.020 -11.904 -5.359 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -3.658 -11.303 -5.194 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -1.092 -10.119 -4.150 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -2.452 -9.308 -4.901 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.101 -9.298 -2.203 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.701 -9.274 -2.916 1.00 0.00 H new ATOM 577 N GLY A 42 -1.159 -13.794 -4.111 1.00 0.00 N ATOM 578 CA GLY A 42 0.040 -14.654 -3.900 1.00 0.00 C ATOM 579 C GLY A 42 1.257 -14.028 -4.584 1.00 0.00 C ATOM 580 O GLY A 42 2.361 -14.525 -4.482 1.00 0.00 O ATOM 0 H GLY A 42 -1.539 -13.802 -5.057 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.231 -14.771 -2.833 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -0.141 -15.651 -4.302 1.00 0.00 H new ATOM 584 N ASP A 43 1.067 -12.940 -5.280 1.00 0.00 N ATOM 585 CA ASP A 43 2.220 -12.289 -5.968 1.00 0.00 C ATOM 586 C ASP A 43 2.306 -10.811 -5.574 1.00 0.00 C ATOM 587 O ASP A 43 3.228 -10.113 -5.946 1.00 0.00 O ATOM 588 CB ASP A 43 1.922 -12.430 -7.460 1.00 0.00 C ATOM 589 CG ASP A 43 2.464 -13.769 -7.962 1.00 0.00 C ATOM 590 OD1 ASP A 43 3.510 -13.764 -8.589 1.00 0.00 O ATOM 591 OD2 ASP A 43 1.823 -14.776 -7.711 1.00 0.00 O ATOM 0 H ASP A 43 0.167 -12.475 -5.402 1.00 0.00 H new ATOM 0 HA ASP A 43 3.173 -12.745 -5.698 1.00 0.00 H new ATOM 0 HB2 ASP A 43 0.848 -12.372 -7.635 1.00 0.00 H new ATOM 0 HB3 ASP A 43 2.380 -11.610 -8.013 1.00 0.00 H new ATOM 596 N TYR A 44 1.353 -10.333 -4.822 1.00 0.00 N ATOM 597 CA TYR A 44 1.382 -8.902 -4.402 1.00 0.00 C ATOM 598 C TYR A 44 1.402 -8.804 -2.875 1.00 0.00 C ATOM 599 O TYR A 44 1.092 -7.777 -2.304 1.00 0.00 O ATOM 600 CB TYR A 44 0.093 -8.300 -4.964 1.00 0.00 C ATOM 601 CG TYR A 44 0.430 -7.174 -5.912 1.00 0.00 C ATOM 602 CD1 TYR A 44 -0.099 -5.896 -5.697 1.00 0.00 C ATOM 603 CD2 TYR A 44 1.269 -7.409 -7.008 1.00 0.00 C ATOM 604 CE1 TYR A 44 0.210 -4.853 -6.577 1.00 0.00 C ATOM 605 CE2 TYR A 44 1.579 -6.365 -7.889 1.00 0.00 C ATOM 606 CZ TYR A 44 1.049 -5.087 -7.673 1.00 0.00 C ATOM 607 OH TYR A 44 1.353 -4.059 -8.542 1.00 0.00 O ATOM 0 H TYR A 44 0.556 -10.870 -4.480 1.00 0.00 H new ATOM 0 HA TYR A 44 2.267 -8.379 -4.766 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -0.482 -9.067 -5.484 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -0.532 -7.930 -4.151 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -0.746 -5.715 -4.851 1.00 0.00 H new ATOM 0 HD2 TYR A 44 1.677 -8.395 -7.174 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -0.199 -3.867 -6.411 1.00 0.00 H new ATOM 0 HE2 TYR A 44 2.226 -6.546 -8.734 1.00 0.00 H new ATOM 0 HH TYR A 44 1.948 -4.391 -9.246 1.00 0.00 H new ATOM 617 N ALA A 45 1.766 -9.867 -2.209 1.00 0.00 N ATOM 618 CA ALA A 45 1.807 -9.838 -0.718 1.00 0.00 C ATOM 619 C ALA A 45 3.151 -9.286 -0.238 1.00 0.00 C ATOM 620 O ALA A 45 4.114 -10.013 -0.096 1.00 0.00 O ATOM 621 CB ALA A 45 1.644 -11.296 -0.291 1.00 0.00 C ATOM 0 H ALA A 45 2.037 -10.754 -2.633 1.00 0.00 H new ATOM 0 HA ALA A 45 1.032 -9.199 -0.295 1.00 0.00 H new ATOM 0 HB1 ALA A 45 1.664 -11.361 0.797 1.00 0.00 H new ATOM 0 HB2 ALA A 45 0.693 -11.679 -0.660 1.00 0.00 H new ATOM 0 HB3 ALA A 45 2.459 -11.890 -0.705 1.00 0.00 H new ATOM 627 N ASN A 46 3.226 -8.008 0.012 1.00 0.00 N ATOM 628 CA ASN A 46 4.511 -7.416 0.482 1.00 0.00 C ATOM 629 C ASN A 46 4.354 -5.908 0.693 1.00 0.00 C ATOM 630 O ASN A 46 5.367 -5.234 0.785 1.00 0.00 O ATOM 631 CB ASN A 46 5.508 -7.699 -0.642 1.00 0.00 C ATOM 632 CG ASN A 46 6.573 -8.678 -0.147 1.00 0.00 C ATOM 633 OD1 ASN A 46 6.835 -9.680 -0.781 1.00 0.00 O ATOM 634 ND2 ASN A 46 7.204 -8.428 0.968 1.00 0.00 N ATOM 635 OXT ASN A 46 3.224 -5.453 0.758 1.00 0.00 O ATOM 0 H ASN A 46 2.454 -7.348 -0.089 1.00 0.00 H new ATOM 0 HA ASN A 46 4.837 -7.836 1.434 1.00 0.00 H new ATOM 0 HB2 ASN A 46 4.990 -8.116 -1.506 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.976 -6.771 -0.969 1.00 0.00 H new ATOM 0 HD21 ASN A 46 7.917 -9.074 1.306 1.00 0.00 H new ATOM 0 HD22 ASN A 46 6.984 -7.586 1.501 1.00 0.00 H new