USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 233 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 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot -83:sc= 0.744 USER MOD Single : A 13 MET CE :methyl -163:sc=-0.00449 (180deg=-0.414) USER MOD Single : A 14 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0166) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN :FLIP amide:sc= -3.7! C(o=-5.3!,f=-3.7!) USER MOD Single : A 20 LYS NZ :NH3+ 152:sc= -0.19 (180deg=-1.53!) USER MOD Single : A 25 SER OG : rot 81:sc= 0.124 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.108! USER MOD Single : A 32 SER OG : rot 180:sc= -0.0244 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 13.766 0.712 -1.383 1.00 0.00 N ATOM 2 CA ALA A 1 13.589 0.358 0.056 1.00 0.00 C ATOM 3 C ALA A 1 12.384 -0.573 0.229 1.00 0.00 C ATOM 4 O ALA A 1 11.293 -0.138 0.540 1.00 0.00 O ATOM 5 CB ALA A 1 13.346 1.690 0.765 1.00 0.00 C ATOM 0 H1 ALA A 1 14.586 1.343 -1.487 1.00 0.00 H new ATOM 0 H2 ALA A 1 13.924 -0.154 -1.937 1.00 0.00 H new ATOM 0 H3 ALA A 1 12.912 1.194 -1.730 1.00 0.00 H new ATOM 0 HA ALA A 1 14.454 -0.167 0.461 1.00 0.00 H new ATOM 0 HB1 ALA A 1 13.206 1.514 1.832 1.00 0.00 H new ATOM 0 HB2 ALA A 1 14.205 2.344 0.615 1.00 0.00 H new ATOM 0 HB3 ALA A 1 12.454 2.163 0.355 1.00 0.00 H new ATOM 13 N CYS A 2 12.575 -1.849 0.029 1.00 0.00 N ATOM 14 CA CYS A 2 11.440 -2.805 0.184 1.00 0.00 C ATOM 15 C CYS A 2 11.273 -3.190 1.657 1.00 0.00 C ATOM 16 O CYS A 2 11.756 -4.212 2.101 1.00 0.00 O ATOM 17 CB CYS A 2 11.835 -4.024 -0.652 1.00 0.00 C ATOM 18 SG CYS A 2 10.757 -5.421 -0.240 1.00 0.00 S ATOM 0 H CYS A 2 13.466 -2.271 -0.234 1.00 0.00 H new ATOM 0 HA CYS A 2 10.490 -2.380 -0.141 1.00 0.00 H new ATOM 0 HB2 CYS A 2 11.755 -3.791 -1.714 1.00 0.00 H new ATOM 0 HB3 CYS A 2 12.876 -4.286 -0.461 1.00 0.00 H new ATOM 23 N ASN A 3 10.592 -2.375 2.415 1.00 0.00 N ATOM 24 CA ASN A 3 10.393 -2.691 3.859 1.00 0.00 C ATOM 25 C ASN A 3 8.900 -2.653 4.204 1.00 0.00 C ATOM 26 O ASN A 3 8.205 -1.707 3.891 1.00 0.00 O ATOM 27 CB ASN A 3 11.149 -1.596 4.612 1.00 0.00 C ATOM 28 CG ASN A 3 12.426 -2.181 5.219 1.00 0.00 C ATOM 29 OD1 ASN A 3 12.449 -2.541 6.379 1.00 0.00 O ATOM 30 ND2 ASN A 3 13.495 -2.291 4.480 1.00 0.00 N ATOM 0 H ASN A 3 10.165 -1.505 2.098 1.00 0.00 H new ATOM 0 HA ASN A 3 10.754 -3.686 4.121 1.00 0.00 H new ATOM 0 HB2 ASN A 3 11.397 -0.779 3.934 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.519 -1.179 5.397 1.00 0.00 H new ATOM 0 HD21 ASN A 3 14.351 -2.679 4.876 1.00 0.00 H new ATOM 0 HD22 ASN A 3 13.475 -1.989 3.506 1.00 0.00 H new ATOM 37 N ASP A 4 8.403 -3.677 4.840 1.00 0.00 N ATOM 38 CA ASP A 4 6.956 -3.706 5.201 1.00 0.00 C ATOM 39 C ASP A 4 6.573 -2.457 6.001 1.00 0.00 C ATOM 40 O ASP A 4 5.533 -1.867 5.788 1.00 0.00 O ATOM 41 CB ASP A 4 6.789 -4.962 6.055 1.00 0.00 C ATOM 42 CG ASP A 4 7.371 -6.165 5.310 1.00 0.00 C ATOM 43 OD1 ASP A 4 7.709 -6.009 4.148 1.00 0.00 O ATOM 44 OD2 ASP A 4 7.468 -7.222 5.914 1.00 0.00 O ATOM 0 H ASP A 4 8.937 -4.498 5.126 1.00 0.00 H new ATOM 0 HA ASP A 4 6.315 -3.719 4.320 1.00 0.00 H new ATOM 0 HB2 ASP A 4 7.294 -4.834 7.012 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.734 -5.130 6.272 1.00 0.00 H new ATOM 49 N ARG A 5 7.404 -2.049 6.921 1.00 0.00 N ATOM 50 CA ARG A 5 7.080 -0.840 7.734 1.00 0.00 C ATOM 51 C ARG A 5 7.448 0.431 6.964 1.00 0.00 C ATOM 52 O ARG A 5 6.778 1.440 7.057 1.00 0.00 O ATOM 53 CB ARG A 5 7.937 -0.971 8.994 1.00 0.00 C ATOM 54 CG ARG A 5 7.044 -0.871 10.231 1.00 0.00 C ATOM 55 CD ARG A 5 7.858 -1.225 11.477 1.00 0.00 C ATOM 56 NE ARG A 5 6.961 -0.916 12.624 1.00 0.00 N ATOM 57 CZ ARG A 5 7.396 -1.038 13.850 1.00 0.00 C ATOM 58 NH1 ARG A 5 8.620 -1.434 14.076 1.00 0.00 N ATOM 59 NH2 ARG A 5 6.604 -0.766 14.852 1.00 0.00 N ATOM 0 H ARG A 5 8.292 -2.499 7.145 1.00 0.00 H new ATOM 0 HA ARG A 5 6.018 -0.772 7.968 1.00 0.00 H new ATOM 0 HB2 ARG A 5 8.465 -1.924 8.990 1.00 0.00 H new ATOM 0 HB3 ARG A 5 8.694 -0.187 9.015 1.00 0.00 H new ATOM 0 HG2 ARG A 5 6.641 0.138 10.321 1.00 0.00 H new ATOM 0 HG3 ARG A 5 6.194 -1.546 10.135 1.00 0.00 H new ATOM 0 HD2 ARG A 5 8.147 -2.276 11.474 1.00 0.00 H new ATOM 0 HD3 ARG A 5 8.777 -0.642 11.527 1.00 0.00 H new ATOM 0 HE ARG A 5 6.004 -0.608 12.452 1.00 0.00 H new ATOM 0 HH11 ARG A 5 9.239 -1.649 13.294 1.00 0.00 H new ATOM 0 HH12 ARG A 5 8.957 -1.528 15.034 1.00 0.00 H new ATOM 0 HH21 ARG A 5 5.647 -0.459 14.677 1.00 0.00 H new ATOM 0 HH22 ARG A 5 6.942 -0.861 15.810 1.00 0.00 H new ATOM 73 N ASP A 6 8.507 0.388 6.207 1.00 0.00 N ATOM 74 CA ASP A 6 8.923 1.592 5.430 1.00 0.00 C ATOM 75 C ASP A 6 8.070 1.725 4.166 1.00 0.00 C ATOM 76 O ASP A 6 7.890 2.804 3.637 1.00 0.00 O ATOM 77 CB ASP A 6 10.387 1.343 5.068 1.00 0.00 C ATOM 78 CG ASP A 6 11.149 2.669 5.073 1.00 0.00 C ATOM 79 OD1 ASP A 6 10.968 3.431 6.009 1.00 0.00 O ATOM 80 OD2 ASP A 6 11.903 2.900 4.142 1.00 0.00 O ATOM 0 H ASP A 6 9.105 -0.430 6.091 1.00 0.00 H new ATOM 0 HA ASP A 6 8.796 2.515 5.996 1.00 0.00 H new ATOM 0 HB2 ASP A 6 10.836 0.651 5.781 1.00 0.00 H new ATOM 0 HB3 ASP A 6 10.455 0.877 4.085 1.00 0.00 H new ATOM 85 N CYS A 7 7.543 0.634 3.679 1.00 0.00 N ATOM 86 CA CYS A 7 6.700 0.699 2.449 1.00 0.00 C ATOM 87 C CYS A 7 5.246 0.992 2.824 1.00 0.00 C ATOM 88 O CYS A 7 4.575 1.775 2.182 1.00 0.00 O ATOM 89 CB CYS A 7 6.817 -0.685 1.816 1.00 0.00 C ATOM 90 SG CYS A 7 5.624 -0.827 0.464 1.00 0.00 S ATOM 0 H CYS A 7 7.659 -0.298 4.078 1.00 0.00 H new ATOM 0 HA CYS A 7 7.021 1.488 1.769 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.829 -0.842 1.442 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.631 -1.456 2.563 1.00 0.00 H new ATOM 95 N SER A 8 4.755 0.365 3.857 1.00 0.00 N ATOM 96 CA SER A 8 3.345 0.602 4.274 1.00 0.00 C ATOM 97 C SER A 8 3.182 2.027 4.808 1.00 0.00 C ATOM 98 O SER A 8 2.257 2.730 4.456 1.00 0.00 O ATOM 99 CB SER A 8 3.086 -0.418 5.379 1.00 0.00 C ATOM 100 OG SER A 8 3.858 -0.078 6.524 1.00 0.00 O ATOM 0 H SER A 8 5.270 -0.302 4.431 1.00 0.00 H new ATOM 0 HA SER A 8 2.645 0.494 3.446 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.026 -0.435 5.633 1.00 0.00 H new ATOM 0 HB3 SER A 8 3.347 -1.419 5.034 1.00 0.00 H new ATOM 0 HG SER A 8 4.769 -0.425 6.419 1.00 0.00 H new ATOM 106 N LEU A 9 4.074 2.459 5.657 1.00 0.00 N ATOM 107 CA LEU A 9 3.966 3.839 6.214 1.00 0.00 C ATOM 108 C LEU A 9 4.148 4.879 5.104 1.00 0.00 C ATOM 109 O LEU A 9 3.490 5.900 5.084 1.00 0.00 O ATOM 110 CB LEU A 9 5.099 3.941 7.236 1.00 0.00 C ATOM 111 CG LEU A 9 4.622 3.399 8.585 1.00 0.00 C ATOM 112 CD1 LEU A 9 5.791 2.740 9.317 1.00 0.00 C ATOM 113 CD2 LEU A 9 4.076 4.552 9.431 1.00 0.00 C ATOM 0 H LEU A 9 4.872 1.918 5.989 1.00 0.00 H new ATOM 0 HA LEU A 9 2.991 4.027 6.663 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.965 3.376 6.891 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.416 4.979 7.341 1.00 0.00 H new ATOM 0 HG LEU A 9 3.837 2.661 8.421 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.448 2.355 10.277 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.181 1.919 8.715 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.579 3.475 9.481 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.735 4.168 10.393 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.863 5.289 9.592 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.241 5.021 8.911 1.00 0.00 H new ATOM 125 N ASP A 10 5.036 4.629 4.182 1.00 0.00 N ATOM 126 CA ASP A 10 5.260 5.606 3.078 1.00 0.00 C ATOM 127 C ASP A 10 4.102 5.559 2.077 1.00 0.00 C ATOM 128 O ASP A 10 3.558 6.576 1.696 1.00 0.00 O ATOM 129 CB ASP A 10 6.561 5.159 2.412 1.00 0.00 C ATOM 130 CG ASP A 10 7.749 5.834 3.102 1.00 0.00 C ATOM 131 OD1 ASP A 10 7.527 6.817 3.790 1.00 0.00 O ATOM 132 OD2 ASP A 10 8.858 5.357 2.930 1.00 0.00 O ATOM 0 H ASP A 10 5.616 3.791 4.145 1.00 0.00 H new ATOM 0 HA ASP A 10 5.318 6.631 3.444 1.00 0.00 H new ATOM 0 HB2 ASP A 10 6.659 4.075 2.474 1.00 0.00 H new ATOM 0 HB3 ASP A 10 6.547 5.418 1.353 1.00 0.00 H new ATOM 137 N CYS A 11 3.726 4.387 1.641 1.00 0.00 N ATOM 138 CA CYS A 11 2.608 4.284 0.662 1.00 0.00 C ATOM 139 C CYS A 11 1.279 4.670 1.318 1.00 0.00 C ATOM 140 O CYS A 11 0.447 5.319 0.716 1.00 0.00 O ATOM 141 CB CYS A 11 2.588 2.816 0.231 1.00 0.00 C ATOM 142 SG CYS A 11 1.263 2.568 -0.973 1.00 0.00 S ATOM 0 H CYS A 11 4.144 3.499 1.920 1.00 0.00 H new ATOM 0 HA CYS A 11 2.745 4.956 -0.185 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.548 2.539 -0.205 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.434 2.172 1.097 1.00 0.00 H new ATOM 147 N ILE A 12 1.070 4.279 2.547 1.00 0.00 N ATOM 148 CA ILE A 12 -0.208 4.632 3.227 1.00 0.00 C ATOM 149 C ILE A 12 -0.324 6.151 3.376 1.00 0.00 C ATOM 150 O ILE A 12 -1.384 6.722 3.210 1.00 0.00 O ATOM 151 CB ILE A 12 -0.133 3.961 4.600 1.00 0.00 C ATOM 152 CG1 ILE A 12 -0.341 2.452 4.443 1.00 0.00 C ATOM 153 CG2 ILE A 12 -1.225 4.532 5.505 1.00 0.00 C ATOM 154 CD1 ILE A 12 -0.193 1.771 5.803 1.00 0.00 C ATOM 0 H ILE A 12 1.726 3.733 3.106 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.079 4.300 2.663 1.00 0.00 H new ATOM 0 HB ILE A 12 0.845 4.150 5.044 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.330 2.252 4.030 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.386 2.045 3.740 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.173 4.055 6.484 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -1.080 5.606 5.617 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.202 4.342 5.060 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.341 0.697 5.690 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.805 1.960 6.198 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -0.937 2.170 6.492 1.00 0.00 H new ATOM 166 N MET A 13 0.760 6.811 3.682 1.00 0.00 N ATOM 167 CA MET A 13 0.709 8.293 3.835 1.00 0.00 C ATOM 168 C MET A 13 0.689 8.961 2.457 1.00 0.00 C ATOM 169 O MET A 13 0.308 10.106 2.317 1.00 0.00 O ATOM 170 CB MET A 13 1.985 8.661 4.593 1.00 0.00 C ATOM 171 CG MET A 13 1.637 9.609 5.744 1.00 0.00 C ATOM 172 SD MET A 13 3.152 10.369 6.377 1.00 0.00 S ATOM 173 CE MET A 13 3.829 8.894 7.178 1.00 0.00 C ATOM 0 H MET A 13 1.676 6.389 3.832 1.00 0.00 H new ATOM 0 HA MET A 13 -0.185 8.624 4.364 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.463 7.761 4.980 1.00 0.00 H new ATOM 0 HB3 MET A 13 2.698 9.136 3.919 1.00 0.00 H new ATOM 0 HG2 MET A 13 0.947 10.379 5.399 1.00 0.00 H new ATOM 0 HG3 MET A 13 1.132 9.062 6.540 1.00 0.00 H new ATOM 0 HE1 MET A 13 4.605 9.188 7.885 1.00 0.00 H new ATOM 0 HE2 MET A 13 3.034 8.371 7.709 1.00 0.00 H new ATOM 0 HE3 MET A 13 4.256 8.234 6.423 1.00 0.00 H new ATOM 183 N LYS A 14 1.094 8.252 1.439 1.00 0.00 N ATOM 184 CA LYS A 14 1.095 8.845 0.071 1.00 0.00 C ATOM 185 C LYS A 14 -0.340 8.984 -0.444 1.00 0.00 C ATOM 186 O LYS A 14 -0.629 9.801 -1.296 1.00 0.00 O ATOM 187 CB LYS A 14 1.881 7.854 -0.789 1.00 0.00 C ATOM 188 CG LYS A 14 3.341 8.300 -0.878 1.00 0.00 C ATOM 189 CD LYS A 14 3.619 8.872 -2.269 1.00 0.00 C ATOM 190 CE LYS A 14 3.699 10.398 -2.187 1.00 0.00 C ATOM 191 NZ LYS A 14 2.353 10.876 -2.614 1.00 0.00 N ATOM 0 H LYS A 14 1.424 7.288 1.495 1.00 0.00 H new ATOM 0 HA LYS A 14 1.537 9.841 0.051 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.821 6.855 -0.358 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.446 7.797 -1.787 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.549 9.052 -0.116 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.002 7.456 -0.682 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.553 8.469 -2.660 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.830 8.575 -2.960 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.932 10.728 -1.175 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.482 10.788 -2.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.264 11.892 -2.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.236 10.717 -3.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.618 10.353 -2.096 1.00 0.00 H new ATOM 205 N GLY A 15 -1.240 8.187 0.064 1.00 0.00 N ATOM 206 CA GLY A 15 -2.655 8.270 -0.394 1.00 0.00 C ATOM 207 C GLY A 15 -3.178 6.864 -0.700 1.00 0.00 C ATOM 208 O GLY A 15 -4.329 6.681 -1.041 1.00 0.00 O ATOM 0 H GLY A 15 -1.056 7.481 0.777 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.270 8.739 0.374 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.724 8.896 -1.283 1.00 0.00 H new ATOM 212 N TYR A 16 -2.339 5.869 -0.581 1.00 0.00 N ATOM 213 CA TYR A 16 -2.788 4.476 -0.866 1.00 0.00 C ATOM 214 C TYR A 16 -3.504 3.892 0.354 1.00 0.00 C ATOM 215 O TYR A 16 -3.768 4.583 1.320 1.00 0.00 O ATOM 216 CB TYR A 16 -1.503 3.702 -1.155 1.00 0.00 C ATOM 217 CG TYR A 16 -0.942 4.137 -2.487 1.00 0.00 C ATOM 218 CD1 TYR A 16 -1.435 3.577 -3.671 1.00 0.00 C ATOM 219 CD2 TYR A 16 0.071 5.103 -2.538 1.00 0.00 C ATOM 220 CE1 TYR A 16 -0.915 3.981 -4.905 1.00 0.00 C ATOM 221 CE2 TYR A 16 0.591 5.506 -3.774 1.00 0.00 C ATOM 222 CZ TYR A 16 0.099 4.945 -4.957 1.00 0.00 C ATOM 223 OH TYR A 16 0.610 5.343 -6.176 1.00 0.00 O ATOM 0 H TYR A 16 -1.363 5.961 -0.299 1.00 0.00 H new ATOM 0 HA TYR A 16 -3.490 4.428 -1.698 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -0.773 3.880 -0.365 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -1.706 2.631 -1.166 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.217 2.833 -3.632 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.451 5.537 -1.625 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.296 3.549 -5.819 1.00 0.00 H new ATOM 0 HE2 TYR A 16 1.372 6.250 -3.814 1.00 0.00 H new ATOM 0 HH TYR A 16 1.305 6.019 -6.034 1.00 0.00 H new ATOM 233 N ASN A 17 -3.821 2.627 0.320 1.00 0.00 N ATOM 234 CA ASN A 17 -4.521 2.005 1.480 1.00 0.00 C ATOM 235 C ASN A 17 -3.768 0.754 1.946 1.00 0.00 C ATOM 236 O ASN A 17 -3.762 0.424 3.115 1.00 0.00 O ATOM 237 CB ASN A 17 -5.907 1.632 0.954 1.00 0.00 C ATOM 238 CG ASN A 17 -6.944 1.832 2.061 1.00 0.00 C ATOM 239 OD1 ASN A 17 -7.581 2.969 2.142 1.00 0.00 O flip ATOM 240 ND2 ASN A 17 -7.177 0.948 2.859 1.00 0.00 N flip ATOM 0 H ASN A 17 -3.626 1.998 -0.459 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.578 2.678 2.336 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.158 2.248 0.091 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.913 0.595 0.618 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -6.680 0.060 2.796 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.870 1.093 3.593 1.00 0.00 H new ATOM 247 N PHE A 18 -3.135 0.054 1.044 1.00 0.00 N ATOM 248 CA PHE A 18 -2.388 -1.174 1.445 1.00 0.00 C ATOM 249 C PHE A 18 -0.923 -1.074 1.007 1.00 0.00 C ATOM 250 O PHE A 18 -0.547 -0.196 0.258 1.00 0.00 O ATOM 251 CB PHE A 18 -3.083 -2.330 0.717 1.00 0.00 C ATOM 252 CG PHE A 18 -4.581 -2.136 0.752 1.00 0.00 C ATOM 253 CD1 PHE A 18 -5.203 -1.683 1.922 1.00 0.00 C ATOM 254 CD2 PHE A 18 -5.348 -2.410 -0.387 1.00 0.00 C ATOM 255 CE1 PHE A 18 -6.591 -1.501 1.951 1.00 0.00 C ATOM 256 CE2 PHE A 18 -6.735 -2.228 -0.357 1.00 0.00 C ATOM 257 CZ PHE A 18 -7.357 -1.774 0.811 1.00 0.00 C ATOM 0 H PHE A 18 -3.102 0.278 0.049 1.00 0.00 H new ATOM 0 HA PHE A 18 -2.390 -1.315 2.526 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.738 -2.380 -0.316 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.820 -3.278 1.187 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.612 -1.474 2.802 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.869 -2.762 -1.289 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -7.071 -1.150 2.853 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -7.326 -2.438 -1.236 1.00 0.00 H new ATOM 0 HZ PHE A 18 -8.428 -1.634 0.833 1.00 0.00 H new ATOM 267 N GLY A 19 -0.097 -1.973 1.469 1.00 0.00 N ATOM 268 CA GLY A 19 1.342 -1.936 1.080 1.00 0.00 C ATOM 269 C GLY A 19 1.949 -3.332 1.240 1.00 0.00 C ATOM 270 O GLY A 19 1.818 -3.961 2.271 1.00 0.00 O ATOM 0 H GLY A 19 -0.356 -2.732 2.099 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.442 -1.600 0.048 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.880 -1.220 1.702 1.00 0.00 H new ATOM 274 N LYS A 20 2.610 -3.825 0.228 1.00 0.00 N ATOM 275 CA LYS A 20 3.220 -5.184 0.328 1.00 0.00 C ATOM 276 C LYS A 20 4.549 -5.229 -0.432 1.00 0.00 C ATOM 277 O LYS A 20 4.689 -4.656 -1.494 1.00 0.00 O ATOM 278 CB LYS A 20 2.200 -6.122 -0.319 1.00 0.00 C ATOM 279 CG LYS A 20 2.391 -7.539 0.225 1.00 0.00 C ATOM 280 CD LYS A 20 1.645 -8.534 -0.668 1.00 0.00 C ATOM 281 CE LYS A 20 1.820 -9.950 -0.115 1.00 0.00 C ATOM 282 NZ LYS A 20 1.240 -9.901 1.256 1.00 0.00 N ATOM 0 H LYS A 20 2.754 -3.348 -0.662 1.00 0.00 H new ATOM 0 HA LYS A 20 3.437 -5.464 1.359 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.188 -5.775 -0.111 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.322 -6.118 -1.402 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.452 -7.788 0.257 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.018 -7.601 1.247 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.586 -8.277 -0.711 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.027 -8.481 -1.687 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.305 -10.683 -0.736 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.871 -10.237 -0.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.886 -10.843 1.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.973 -9.607 1.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.456 -9.218 1.277 1.00 0.00 H new ATOM 296 N CYS A 21 5.528 -5.907 0.105 1.00 0.00 N ATOM 297 CA CYS A 21 6.849 -5.990 -0.585 1.00 0.00 C ATOM 298 C CYS A 21 6.951 -7.296 -1.376 1.00 0.00 C ATOM 299 O CYS A 21 6.661 -8.364 -0.870 1.00 0.00 O ATOM 300 CB CYS A 21 7.885 -5.963 0.539 1.00 0.00 C ATOM 301 SG CYS A 21 9.006 -4.563 0.291 1.00 0.00 S ATOM 0 H CYS A 21 5.470 -6.407 0.992 1.00 0.00 H new ATOM 0 HA CYS A 21 6.996 -5.176 -1.295 1.00 0.00 H new ATOM 0 HB2 CYS A 21 7.387 -5.878 1.505 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.448 -6.896 0.552 1.00 0.00 H new ATOM 306 N VAL A 22 7.360 -7.224 -2.614 1.00 0.00 N ATOM 307 CA VAL A 22 7.478 -8.466 -3.431 1.00 0.00 C ATOM 308 C VAL A 22 8.571 -8.307 -4.493 1.00 0.00 C ATOM 309 O VAL A 22 8.579 -7.359 -5.252 1.00 0.00 O ATOM 310 CB VAL A 22 6.110 -8.633 -4.091 1.00 0.00 C ATOM 311 CG1 VAL A 22 6.185 -9.737 -5.147 1.00 0.00 C ATOM 312 CG2 VAL A 22 5.076 -9.013 -3.029 1.00 0.00 C ATOM 0 H VAL A 22 7.617 -6.361 -3.094 1.00 0.00 H new ATOM 0 HA VAL A 22 7.751 -9.331 -2.827 1.00 0.00 H new ATOM 0 HB VAL A 22 5.818 -7.696 -4.565 1.00 0.00 H new ATOM 0 HG11 VAL A 22 5.209 -9.857 -5.618 1.00 0.00 H new ATOM 0 HG12 VAL A 22 6.923 -9.468 -5.903 1.00 0.00 H new ATOM 0 HG13 VAL A 22 6.477 -10.674 -4.673 1.00 0.00 H new ATOM 0 HG21 VAL A 22 4.099 -9.132 -3.498 1.00 0.00 H new ATOM 0 HG22 VAL A 22 5.368 -9.950 -2.556 1.00 0.00 H new ATOM 0 HG23 VAL A 22 5.023 -8.227 -2.275 1.00 0.00 H new ATOM 322 N ARG A 23 9.490 -9.232 -4.553 1.00 0.00 N ATOM 323 CA ARG A 23 10.580 -9.137 -5.568 1.00 0.00 C ATOM 324 C ARG A 23 11.453 -7.909 -5.297 1.00 0.00 C ATOM 325 O ARG A 23 11.610 -7.049 -6.141 1.00 0.00 O ATOM 326 CB ARG A 23 9.858 -8.997 -6.908 1.00 0.00 C ATOM 327 CG ARG A 23 10.772 -9.481 -8.036 1.00 0.00 C ATOM 328 CD ARG A 23 9.998 -9.480 -9.355 1.00 0.00 C ATOM 329 NE ARG A 23 10.225 -8.126 -9.932 1.00 0.00 N ATOM 330 CZ ARG A 23 9.994 -7.904 -11.197 1.00 0.00 C ATOM 331 NH1 ARG A 23 9.565 -8.869 -11.965 1.00 0.00 N ATOM 332 NH2 ARG A 23 10.191 -6.715 -11.696 1.00 0.00 N ATOM 0 H ARG A 23 9.534 -10.049 -3.944 1.00 0.00 H new ATOM 0 HA ARG A 23 11.240 -10.004 -5.548 1.00 0.00 H new ATOM 0 HB2 ARG A 23 8.936 -9.578 -6.898 1.00 0.00 H new ATOM 0 HB3 ARG A 23 9.577 -7.957 -7.075 1.00 0.00 H new ATOM 0 HG2 ARG A 23 11.645 -8.834 -8.114 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.138 -10.484 -7.817 1.00 0.00 H new ATOM 0 HD2 ARG A 23 10.359 -10.260 -10.025 1.00 0.00 H new ATOM 0 HD3 ARG A 23 8.937 -9.666 -9.190 1.00 0.00 H new ATOM 0 HE ARG A 23 10.562 -7.370 -9.336 1.00 0.00 H new ATOM 0 HH11 ARG A 23 9.410 -9.799 -11.576 1.00 0.00 H new ATOM 0 HH12 ARG A 23 9.385 -8.693 -12.953 1.00 0.00 H new ATOM 0 HH21 ARG A 23 10.525 -5.960 -11.098 1.00 0.00 H new ATOM 0 HH22 ARG A 23 10.011 -6.541 -12.685 1.00 0.00 H new ATOM 346 N GLY A 24 12.024 -7.821 -4.126 1.00 0.00 N ATOM 347 CA GLY A 24 12.885 -6.648 -3.804 1.00 0.00 C ATOM 348 C GLY A 24 12.137 -5.357 -4.143 1.00 0.00 C ATOM 349 O GLY A 24 12.732 -4.319 -4.349 1.00 0.00 O ATOM 0 H GLY A 24 11.931 -8.510 -3.380 1.00 0.00 H new ATOM 0 HA2 GLY A 24 13.152 -6.659 -2.747 1.00 0.00 H new ATOM 0 HA3 GLY A 24 13.816 -6.701 -4.369 1.00 0.00 H new ATOM 353 N SER A 25 10.835 -5.416 -4.201 1.00 0.00 N ATOM 354 CA SER A 25 10.048 -4.192 -4.527 1.00 0.00 C ATOM 355 C SER A 25 8.762 -4.163 -3.698 1.00 0.00 C ATOM 356 O SER A 25 8.481 -5.068 -2.940 1.00 0.00 O ATOM 357 CB SER A 25 9.721 -4.316 -6.014 1.00 0.00 C ATOM 358 OG SER A 25 10.905 -4.114 -6.773 1.00 0.00 O ATOM 0 H SER A 25 10.282 -6.257 -4.037 1.00 0.00 H new ATOM 0 HA SER A 25 10.595 -3.275 -4.306 1.00 0.00 H new ATOM 0 HB2 SER A 25 9.303 -5.300 -6.225 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.966 -3.582 -6.295 1.00 0.00 H new ATOM 0 HG SER A 25 11.432 -4.940 -6.784 1.00 0.00 H new ATOM 364 N CYS A 26 7.977 -3.130 -3.836 1.00 0.00 N ATOM 365 CA CYS A 26 6.713 -3.053 -3.052 1.00 0.00 C ATOM 366 C CYS A 26 5.566 -2.563 -3.937 1.00 0.00 C ATOM 367 O CYS A 26 5.744 -1.717 -4.792 1.00 0.00 O ATOM 368 CB CYS A 26 6.991 -2.049 -1.936 1.00 0.00 C ATOM 369 SG CYS A 26 6.116 -2.563 -0.440 1.00 0.00 S ATOM 0 H CYS A 26 8.155 -2.339 -4.455 1.00 0.00 H new ATOM 0 HA CYS A 26 6.418 -4.026 -2.659 1.00 0.00 H new ATOM 0 HB2 CYS A 26 8.062 -1.990 -1.743 1.00 0.00 H new ATOM 0 HB3 CYS A 26 6.666 -1.053 -2.237 1.00 0.00 H new ATOM 374 N GLN A 27 4.389 -3.087 -3.737 1.00 0.00 N ATOM 375 CA GLN A 27 3.228 -2.651 -4.562 1.00 0.00 C ATOM 376 C GLN A 27 2.192 -1.955 -3.679 1.00 0.00 C ATOM 377 O GLN A 27 2.133 -2.173 -2.486 1.00 0.00 O ATOM 378 CB GLN A 27 2.654 -3.939 -5.151 1.00 0.00 C ATOM 379 CG GLN A 27 3.358 -4.255 -6.470 1.00 0.00 C ATOM 380 CD GLN A 27 2.315 -4.527 -7.556 1.00 0.00 C ATOM 381 OE1 GLN A 27 1.858 -3.618 -8.218 1.00 0.00 O ATOM 382 NE2 GLN A 27 1.918 -5.753 -7.767 1.00 0.00 N ATOM 0 H GLN A 27 4.181 -3.799 -3.037 1.00 0.00 H new ATOM 0 HA GLN A 27 3.513 -1.942 -5.339 1.00 0.00 H new ATOM 0 HB2 GLN A 27 2.786 -4.763 -4.450 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.582 -3.830 -5.316 1.00 0.00 H new ATOM 0 HG2 GLN A 27 3.994 -3.420 -6.764 1.00 0.00 H new ATOM 0 HG3 GLN A 27 4.007 -5.123 -6.349 1.00 0.00 H new ATOM 0 HE21 GLN A 27 2.302 -6.516 -7.210 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.224 -5.947 -8.488 1.00 0.00 H new ATOM 391 N CYS A 28 1.375 -1.118 -4.255 1.00 0.00 N ATOM 392 CA CYS A 28 0.346 -0.408 -3.442 1.00 0.00 C ATOM 393 C CYS A 28 -1.048 -0.639 -4.030 1.00 0.00 C ATOM 394 O CYS A 28 -1.199 -1.181 -5.107 1.00 0.00 O ATOM 395 CB CYS A 28 0.725 1.069 -3.527 1.00 0.00 C ATOM 396 SG CYS A 28 2.096 1.407 -2.398 1.00 0.00 S ATOM 0 H CYS A 28 1.374 -0.895 -5.250 1.00 0.00 H new ATOM 0 HA CYS A 28 0.317 -0.764 -2.412 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.010 1.324 -4.548 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.133 1.691 -3.270 1.00 0.00 H new ATOM 401 N ARG A 29 -2.067 -0.226 -3.329 1.00 0.00 N ATOM 402 CA ARG A 29 -3.454 -0.416 -3.842 1.00 0.00 C ATOM 403 C ARG A 29 -4.320 0.789 -3.470 1.00 0.00 C ATOM 404 O ARG A 29 -4.229 1.317 -2.380 1.00 0.00 O ATOM 405 CB ARG A 29 -3.964 -1.679 -3.150 1.00 0.00 C ATOM 406 CG ARG A 29 -3.973 -2.841 -4.145 1.00 0.00 C ATOM 407 CD ARG A 29 -5.418 -3.217 -4.480 1.00 0.00 C ATOM 408 NE ARG A 29 -5.334 -4.588 -5.055 1.00 0.00 N ATOM 409 CZ ARG A 29 -6.414 -5.186 -5.484 1.00 0.00 C ATOM 410 NH1 ARG A 29 -7.571 -4.584 -5.412 1.00 0.00 N ATOM 411 NH2 ARG A 29 -6.335 -6.388 -5.987 1.00 0.00 N ATOM 0 H ARG A 29 -2.000 0.236 -2.422 1.00 0.00 H new ATOM 0 HA ARG A 29 -3.486 -0.508 -4.928 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -3.328 -1.921 -2.298 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -4.968 -1.512 -2.761 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.440 -2.560 -5.053 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -3.452 -3.700 -3.722 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -6.047 -3.200 -3.590 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -5.854 -2.516 -5.192 1.00 0.00 H new ATOM 0 HE ARG A 29 -4.432 -5.061 -5.114 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -7.633 -3.644 -5.020 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -8.412 -5.054 -5.748 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -5.432 -6.858 -6.045 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -7.176 -6.857 -6.322 1.00 0.00 H new ATOM 425 N ARG A 30 -5.161 1.227 -4.365 1.00 0.00 N ATOM 426 CA ARG A 30 -6.031 2.397 -4.061 1.00 0.00 C ATOM 427 C ARG A 30 -7.485 1.946 -3.888 1.00 0.00 C ATOM 428 O ARG A 30 -8.100 1.436 -4.802 1.00 0.00 O ATOM 429 CB ARG A 30 -5.894 3.317 -5.276 1.00 0.00 C ATOM 430 CG ARG A 30 -4.415 3.625 -5.519 1.00 0.00 C ATOM 431 CD ARG A 30 -4.269 5.064 -6.024 1.00 0.00 C ATOM 432 NE ARG A 30 -3.326 4.973 -7.173 1.00 0.00 N ATOM 433 CZ ARG A 30 -3.732 4.494 -8.319 1.00 0.00 C ATOM 434 NH1 ARG A 30 -4.966 4.091 -8.463 1.00 0.00 N ATOM 435 NH2 ARG A 30 -2.902 4.416 -9.322 1.00 0.00 N ATOM 0 H ARG A 30 -5.283 0.825 -5.294 1.00 0.00 H new ATOM 0 HA ARG A 30 -5.743 2.897 -3.136 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.327 2.841 -6.156 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.446 4.242 -5.109 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.849 3.493 -4.597 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -4.003 2.929 -6.249 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -5.231 5.474 -6.334 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.880 5.719 -5.244 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.361 5.285 -7.065 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -5.616 4.150 -7.679 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -5.279 3.718 -9.359 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.937 4.729 -9.211 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -3.217 4.042 -10.217 1.00 0.00 H new ATOM 449 N THR A 31 -8.036 2.130 -2.718 1.00 0.00 N ATOM 450 CA THR A 31 -9.448 1.712 -2.486 1.00 0.00 C ATOM 451 C THR A 31 -10.410 2.733 -3.097 1.00 0.00 C ATOM 452 O THR A 31 -10.025 3.562 -3.898 1.00 0.00 O ATOM 453 CB THR A 31 -9.603 1.672 -0.966 1.00 0.00 C ATOM 454 OG1 THR A 31 -10.966 1.442 -0.635 1.00 0.00 O ATOM 455 CG2 THR A 31 -9.150 3.005 -0.370 1.00 0.00 C ATOM 0 H THR A 31 -7.570 2.551 -1.914 1.00 0.00 H new ATOM 0 HA THR A 31 -9.675 0.750 -2.945 1.00 0.00 H new ATOM 0 HB THR A 31 -8.990 0.868 -0.560 1.00 0.00 H new ATOM 0 HG1 THR A 31 -11.066 1.415 0.340 1.00 0.00 H new ATOM 0 HG21 THR A 31 -9.261 2.975 0.714 1.00 0.00 H new ATOM 0 HG22 THR A 31 -8.104 3.180 -0.623 1.00 0.00 H new ATOM 0 HG23 THR A 31 -9.761 3.811 -0.775 1.00 0.00 H new ATOM 463 N SER A 32 -11.659 2.682 -2.723 1.00 0.00 N ATOM 464 CA SER A 32 -12.646 3.651 -3.281 1.00 0.00 C ATOM 465 C SER A 32 -13.362 4.387 -2.146 1.00 0.00 C ATOM 466 O SER A 32 -13.253 4.023 -0.992 1.00 0.00 O ATOM 467 CB SER A 32 -13.633 2.798 -4.075 1.00 0.00 C ATOM 468 OG SER A 32 -14.594 3.644 -4.692 1.00 0.00 O ATOM 0 H SER A 32 -12.039 2.011 -2.055 1.00 0.00 H new ATOM 0 HA SER A 32 -12.173 4.411 -3.903 1.00 0.00 H new ATOM 0 HB2 SER A 32 -13.104 2.218 -4.831 1.00 0.00 H new ATOM 0 HB3 SER A 32 -14.129 2.086 -3.415 1.00 0.00 H new ATOM 0 HG SER A 32 -15.228 3.100 -5.204 1.00 0.00 H new ATOM 474 N GLY A 33 -14.096 5.417 -2.465 1.00 0.00 N ATOM 475 CA GLY A 33 -14.817 6.175 -1.405 1.00 0.00 C ATOM 476 C GLY A 33 -16.202 6.576 -1.915 1.00 0.00 C ATOM 477 O GLY A 33 -16.865 5.732 -2.495 1.00 0.00 O ATOM 478 OXT GLY A 33 -16.575 7.721 -1.720 1.00 0.00 O ATOM 0 H GLY A 33 -14.228 5.766 -3.414 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -14.911 5.564 -0.507 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -14.249 7.063 -1.128 1.00 0.00 H new TER 482 GLY A 33