USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=5 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= -0.0535 K(o=-0.053,f=-1.7!) USER MOD Single : A 8 SER OG : rot -93:sc= 1.02 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.361 X(o=0.36,f=-0.028) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0.0607 USER MOD Single : A 27 GLN : amide:sc= -0.331 X(o=-0.33,f=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.0961 USER MOD Single : A 32 SER OG : rot 14:sc= 0.84 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 15.823 -4.689 2.402 1.00 0.00 N ATOM 2 CA ALA A 1 15.792 -3.940 1.113 1.00 0.00 C ATOM 3 C ALA A 1 14.609 -2.967 1.093 1.00 0.00 C ATOM 4 O ALA A 1 14.743 -1.807 1.428 1.00 0.00 O ATOM 5 CB ALA A 1 15.621 -5.012 0.035 1.00 0.00 C ATOM 0 H1 ALA A 1 16.630 -5.345 2.403 1.00 0.00 H new ATOM 0 H2 ALA A 1 15.921 -4.018 3.191 1.00 0.00 H new ATOM 0 H3 ALA A 1 14.939 -5.226 2.513 1.00 0.00 H new ATOM 0 HA ALA A 1 16.694 -3.347 0.960 1.00 0.00 H new ATOM 0 HB1 ALA A 1 15.589 -4.539 -0.947 1.00 0.00 H new ATOM 0 HB2 ALA A 1 16.460 -5.706 0.076 1.00 0.00 H new ATOM 0 HB3 ALA A 1 14.692 -5.555 0.206 1.00 0.00 H new ATOM 13 N CYS A 2 13.454 -3.434 0.704 1.00 0.00 N ATOM 14 CA CYS A 2 12.265 -2.535 0.664 1.00 0.00 C ATOM 15 C CYS A 2 11.662 -2.394 2.063 1.00 0.00 C ATOM 16 O CYS A 2 11.072 -1.385 2.397 1.00 0.00 O ATOM 17 CB CYS A 2 11.281 -3.226 -0.280 1.00 0.00 C ATOM 18 SG CYS A 2 10.622 -4.713 0.511 1.00 0.00 S ATOM 0 H CYS A 2 13.282 -4.396 0.413 1.00 0.00 H new ATOM 0 HA CYS A 2 12.516 -1.530 0.326 1.00 0.00 H new ATOM 0 HB2 CYS A 2 10.468 -2.546 -0.534 1.00 0.00 H new ATOM 0 HB3 CYS A 2 11.780 -3.489 -1.213 1.00 0.00 H new ATOM 23 N ASN A 3 11.806 -3.398 2.885 1.00 0.00 N ATOM 24 CA ASN A 3 11.241 -3.322 4.262 1.00 0.00 C ATOM 25 C ASN A 3 9.723 -3.123 4.201 1.00 0.00 C ATOM 26 O ASN A 3 9.234 -2.193 3.591 1.00 0.00 O ATOM 27 CB ASN A 3 11.915 -2.110 4.902 1.00 0.00 C ATOM 28 CG ASN A 3 12.108 -2.364 6.399 1.00 0.00 C ATOM 29 OD1 ASN A 3 11.157 -2.360 7.155 1.00 0.00 O ATOM 30 ND2 ASN A 3 13.309 -2.585 6.861 1.00 0.00 N ATOM 0 H ASN A 3 12.291 -4.267 2.662 1.00 0.00 H new ATOM 0 HA ASN A 3 11.419 -4.234 4.832 1.00 0.00 H new ATOM 0 HB2 ASN A 3 12.878 -1.923 4.427 1.00 0.00 H new ATOM 0 HB3 ASN A 3 11.306 -1.219 4.749 1.00 0.00 H new ATOM 0 HD21 ASN A 3 13.449 -2.754 7.857 1.00 0.00 H new ATOM 0 HD22 ASN A 3 14.107 -2.588 6.226 1.00 0.00 H new ATOM 37 N ASP A 4 8.976 -3.991 4.825 1.00 0.00 N ATOM 38 CA ASP A 4 7.491 -3.851 4.800 1.00 0.00 C ATOM 39 C ASP A 4 7.065 -2.587 5.554 1.00 0.00 C ATOM 40 O ASP A 4 6.048 -1.992 5.260 1.00 0.00 O ATOM 41 CB ASP A 4 6.963 -5.100 5.504 1.00 0.00 C ATOM 42 CG ASP A 4 5.960 -5.814 4.594 1.00 0.00 C ATOM 43 OD1 ASP A 4 6.106 -5.708 3.388 1.00 0.00 O ATOM 44 OD2 ASP A 4 5.064 -6.454 5.120 1.00 0.00 O ATOM 0 H ASP A 4 9.328 -4.791 5.351 1.00 0.00 H new ATOM 0 HA ASP A 4 7.102 -3.761 3.786 1.00 0.00 H new ATOM 0 HB2 ASP A 4 7.788 -5.769 5.749 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.485 -4.826 6.445 1.00 0.00 H new ATOM 49 N ARG A 5 7.835 -2.174 6.523 1.00 0.00 N ATOM 50 CA ARG A 5 7.472 -0.951 7.295 1.00 0.00 C ATOM 51 C ARG A 5 7.590 0.290 6.404 1.00 0.00 C ATOM 52 O ARG A 5 6.727 1.146 6.396 1.00 0.00 O ATOM 53 CB ARG A 5 8.484 -0.888 8.438 1.00 0.00 C ATOM 54 CG ARG A 5 8.110 0.248 9.392 1.00 0.00 C ATOM 55 CD ARG A 5 8.959 0.147 10.661 1.00 0.00 C ATOM 56 NE ARG A 5 8.698 1.416 11.398 1.00 0.00 N ATOM 57 CZ ARG A 5 9.522 1.815 12.330 1.00 0.00 C ATOM 58 NH1 ARG A 5 10.578 1.104 12.622 1.00 0.00 N ATOM 59 NH2 ARG A 5 9.288 2.927 12.971 1.00 0.00 N ATOM 0 H ARG A 5 8.700 -2.630 6.814 1.00 0.00 H new ATOM 0 HA ARG A 5 6.446 -0.983 7.662 1.00 0.00 H new ATOM 0 HB2 ARG A 5 8.501 -1.837 8.975 1.00 0.00 H new ATOM 0 HB3 ARG A 5 9.487 -0.728 8.041 1.00 0.00 H new ATOM 0 HG2 ARG A 5 8.272 1.212 8.909 1.00 0.00 H new ATOM 0 HG3 ARG A 5 7.051 0.192 9.644 1.00 0.00 H new ATOM 0 HD2 ARG A 5 8.677 -0.721 11.257 1.00 0.00 H new ATOM 0 HD3 ARG A 5 10.017 0.040 10.421 1.00 0.00 H new ATOM 0 HE ARG A 5 7.874 1.974 11.174 1.00 0.00 H new ATOM 0 HH11 ARG A 5 10.761 0.234 12.122 1.00 0.00 H new ATOM 0 HH12 ARG A 5 11.219 1.419 13.350 1.00 0.00 H new ATOM 0 HH21 ARG A 5 8.463 3.483 12.744 1.00 0.00 H new ATOM 0 HH22 ARG A 5 9.930 3.241 13.699 1.00 0.00 H new ATOM 73 N ASP A 6 8.653 0.394 5.654 1.00 0.00 N ATOM 74 CA ASP A 6 8.824 1.579 4.765 1.00 0.00 C ATOM 75 C ASP A 6 7.986 1.409 3.496 1.00 0.00 C ATOM 76 O ASP A 6 7.721 2.357 2.784 1.00 0.00 O ATOM 77 CB ASP A 6 10.314 1.606 4.423 1.00 0.00 C ATOM 78 CG ASP A 6 11.103 2.148 5.615 1.00 0.00 C ATOM 79 OD1 ASP A 6 10.480 2.487 6.608 1.00 0.00 O ATOM 80 OD2 ASP A 6 12.316 2.217 5.516 1.00 0.00 O ATOM 0 H ASP A 6 9.410 -0.289 5.618 1.00 0.00 H new ATOM 0 HA ASP A 6 8.499 2.504 5.241 1.00 0.00 H new ATOM 0 HB2 ASP A 6 10.658 0.603 4.172 1.00 0.00 H new ATOM 0 HB3 ASP A 6 10.485 2.231 3.546 1.00 0.00 H new ATOM 85 N CYS A 7 7.565 0.208 3.212 1.00 0.00 N ATOM 86 CA CYS A 7 6.741 -0.023 1.991 1.00 0.00 C ATOM 87 C CYS A 7 5.274 0.310 2.276 1.00 0.00 C ATOM 88 O CYS A 7 4.554 0.773 1.414 1.00 0.00 O ATOM 89 CB CYS A 7 6.903 -1.511 1.680 1.00 0.00 C ATOM 90 SG CYS A 7 5.721 -1.988 0.396 1.00 0.00 S ATOM 0 H CYS A 7 7.755 -0.623 3.772 1.00 0.00 H new ATOM 0 HA CYS A 7 7.053 0.603 1.155 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.921 -1.716 1.347 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.737 -2.102 2.581 1.00 0.00 H new ATOM 95 N SER A 8 4.828 0.076 3.480 1.00 0.00 N ATOM 96 CA SER A 8 3.410 0.376 3.821 1.00 0.00 C ATOM 97 C SER A 8 3.241 1.867 4.124 1.00 0.00 C ATOM 98 O SER A 8 2.368 2.524 3.590 1.00 0.00 O ATOM 99 CB SER A 8 3.122 -0.461 5.066 1.00 0.00 C ATOM 100 OG SER A 8 4.111 -0.191 6.051 1.00 0.00 O ATOM 0 H SER A 8 5.385 -0.310 4.242 1.00 0.00 H new ATOM 0 HA SER A 8 2.728 0.142 3.003 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.131 -0.227 5.455 1.00 0.00 H new ATOM 0 HB3 SER A 8 3.123 -1.521 4.814 1.00 0.00 H new ATOM 0 HG SER A 8 4.838 -0.844 5.972 1.00 0.00 H new ATOM 106 N LEU A 9 4.070 2.409 4.973 1.00 0.00 N ATOM 107 CA LEU A 9 3.956 3.858 5.307 1.00 0.00 C ATOM 108 C LEU A 9 4.033 4.699 4.030 1.00 0.00 C ATOM 109 O LEU A 9 3.573 5.824 3.988 1.00 0.00 O ATOM 110 CB LEU A 9 5.152 4.152 6.213 1.00 0.00 C ATOM 111 CG LEU A 9 4.675 4.279 7.661 1.00 0.00 C ATOM 112 CD1 LEU A 9 5.567 3.427 8.567 1.00 0.00 C ATOM 113 CD2 LEU A 9 4.758 5.744 8.097 1.00 0.00 C ATOM 0 H LEU A 9 4.822 1.912 5.450 1.00 0.00 H new ATOM 0 HA LEU A 9 3.010 4.097 5.792 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.889 3.354 6.130 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.643 5.073 5.898 1.00 0.00 H new ATOM 0 HG LEU A 9 3.644 3.934 7.737 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.228 3.516 9.599 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.511 2.384 8.256 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.598 3.773 8.492 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.418 5.836 9.129 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.790 6.088 8.022 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.125 6.352 7.451 1.00 0.00 H new ATOM 125 N ASP A 10 4.610 4.164 2.991 1.00 0.00 N ATOM 126 CA ASP A 10 4.715 4.933 1.716 1.00 0.00 C ATOM 127 C ASP A 10 3.351 4.997 1.026 1.00 0.00 C ATOM 128 O ASP A 10 2.911 6.043 0.592 1.00 0.00 O ATOM 129 CB ASP A 10 5.712 4.150 0.864 1.00 0.00 C ATOM 130 CG ASP A 10 7.086 4.818 0.936 1.00 0.00 C ATOM 131 OD1 ASP A 10 7.203 5.810 1.638 1.00 0.00 O ATOM 132 OD2 ASP A 10 7.997 4.328 0.292 1.00 0.00 O ATOM 0 H ASP A 10 5.014 3.228 2.968 1.00 0.00 H new ATOM 0 HA ASP A 10 5.038 5.962 1.877 1.00 0.00 H new ATOM 0 HB2 ASP A 10 5.778 3.121 1.217 1.00 0.00 H new ATOM 0 HB3 ASP A 10 5.370 4.111 -0.170 1.00 0.00 H new ATOM 137 N CYS A 11 2.674 3.885 0.925 1.00 0.00 N ATOM 138 CA CYS A 11 1.337 3.885 0.264 1.00 0.00 C ATOM 139 C CYS A 11 0.336 4.678 1.108 1.00 0.00 C ATOM 140 O CYS A 11 -0.424 5.477 0.598 1.00 0.00 O ATOM 141 CB CYS A 11 0.928 2.412 0.189 1.00 0.00 C ATOM 142 SG CYS A 11 2.300 1.429 -0.468 1.00 0.00 S ATOM 0 H CYS A 11 2.988 2.978 1.271 1.00 0.00 H new ATOM 0 HA CYS A 11 1.363 4.348 -0.722 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.651 2.051 1.179 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.051 2.300 -0.448 1.00 0.00 H new ATOM 147 N ILE A 12 0.331 4.466 2.396 1.00 0.00 N ATOM 148 CA ILE A 12 -0.619 5.211 3.271 1.00 0.00 C ATOM 149 C ILE A 12 -0.309 6.709 3.227 1.00 0.00 C ATOM 150 O ILE A 12 -1.185 7.540 3.367 1.00 0.00 O ATOM 151 CB ILE A 12 -0.386 4.655 4.675 1.00 0.00 C ATOM 152 CG1 ILE A 12 -1.023 3.270 4.786 1.00 0.00 C ATOM 153 CG2 ILE A 12 -1.018 5.591 5.708 1.00 0.00 C ATOM 154 CD1 ILE A 12 0.032 2.255 5.229 1.00 0.00 C ATOM 0 H ILE A 12 0.943 3.809 2.880 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.655 5.091 2.954 1.00 0.00 H new ATOM 0 HB ILE A 12 0.685 4.579 4.862 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.844 3.293 5.502 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -1.446 2.975 3.826 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -0.851 5.194 6.709 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.564 6.579 5.630 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.089 5.668 5.522 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.423 1.268 5.308 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.838 2.225 4.496 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.434 2.548 6.199 1.00 0.00 H new ATOM 166 N MET A 13 0.932 7.061 3.029 1.00 0.00 N ATOM 167 CA MET A 13 1.296 8.505 2.972 1.00 0.00 C ATOM 168 C MET A 13 0.849 9.109 1.637 1.00 0.00 C ATOM 169 O MET A 13 0.566 10.287 1.542 1.00 0.00 O ATOM 170 CB MET A 13 2.820 8.537 3.091 1.00 0.00 C ATOM 171 CG MET A 13 3.216 8.658 4.564 1.00 0.00 C ATOM 172 SD MET A 13 3.938 10.292 4.863 1.00 0.00 S ATOM 173 CE MET A 13 5.317 9.745 5.900 1.00 0.00 C ATOM 0 H MET A 13 1.709 6.412 2.904 1.00 0.00 H new ATOM 0 HA MET A 13 0.815 9.083 3.761 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.248 7.631 2.662 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.222 9.378 2.525 1.00 0.00 H new ATOM 0 HG2 MET A 13 2.342 8.513 5.200 1.00 0.00 H new ATOM 0 HG3 MET A 13 3.933 7.879 4.824 1.00 0.00 H new ATOM 0 HE1 MET A 13 5.908 10.609 6.205 1.00 0.00 H new ATOM 0 HE2 MET A 13 4.929 9.240 6.785 1.00 0.00 H new ATOM 0 HE3 MET A 13 5.946 9.056 5.336 1.00 0.00 H new ATOM 183 N LYS A 14 0.783 8.310 0.607 1.00 0.00 N ATOM 184 CA LYS A 14 0.354 8.839 -0.719 1.00 0.00 C ATOM 185 C LYS A 14 -1.174 8.894 -0.801 1.00 0.00 C ATOM 186 O LYS A 14 -1.736 9.579 -1.632 1.00 0.00 O ATOM 187 CB LYS A 14 0.912 7.844 -1.739 1.00 0.00 C ATOM 188 CG LYS A 14 2.421 8.046 -1.875 1.00 0.00 C ATOM 189 CD LYS A 14 2.889 7.503 -3.226 1.00 0.00 C ATOM 190 CE LYS A 14 2.931 8.641 -4.247 1.00 0.00 C ATOM 191 NZ LYS A 14 4.378 8.953 -4.416 1.00 0.00 N ATOM 0 H LYS A 14 1.007 7.315 0.626 1.00 0.00 H new ATOM 0 HA LYS A 14 0.715 9.852 -0.896 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.698 6.823 -1.422 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.427 7.986 -2.705 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.666 9.105 -1.792 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.941 7.534 -1.065 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.877 7.053 -3.126 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.214 6.718 -3.568 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.479 8.340 -5.192 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.378 9.511 -3.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.489 9.726 -5.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.780 9.243 -3.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.877 8.109 -4.762 1.00 0.00 H new ATOM 205 N GLY A 15 -1.852 8.180 0.057 1.00 0.00 N ATOM 206 CA GLY A 15 -3.343 8.198 0.026 1.00 0.00 C ATOM 207 C GLY A 15 -3.868 6.794 -0.284 1.00 0.00 C ATOM 208 O GLY A 15 -5.045 6.601 -0.517 1.00 0.00 O ATOM 0 H GLY A 15 -1.439 7.586 0.776 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.732 8.539 0.985 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.692 8.903 -0.729 1.00 0.00 H new ATOM 212 N TYR A 16 -3.008 5.812 -0.290 1.00 0.00 N ATOM 213 CA TYR A 16 -3.465 4.424 -0.585 1.00 0.00 C ATOM 214 C TYR A 16 -4.011 3.768 0.685 1.00 0.00 C ATOM 215 O TYR A 16 -4.162 4.406 1.708 1.00 0.00 O ATOM 216 CB TYR A 16 -2.216 3.694 -1.075 1.00 0.00 C ATOM 217 CG TYR A 16 -1.876 4.159 -2.470 1.00 0.00 C ATOM 218 CD1 TYR A 16 -1.313 5.425 -2.668 1.00 0.00 C ATOM 219 CD2 TYR A 16 -2.125 3.324 -3.567 1.00 0.00 C ATOM 220 CE1 TYR A 16 -0.999 5.857 -3.962 1.00 0.00 C ATOM 221 CE2 TYR A 16 -1.811 3.756 -4.861 1.00 0.00 C ATOM 222 CZ TYR A 16 -1.248 5.023 -5.059 1.00 0.00 C ATOM 223 OH TYR A 16 -0.939 5.449 -6.334 1.00 0.00 O ATOM 0 H TYR A 16 -2.010 5.911 -0.104 1.00 0.00 H new ATOM 0 HA TYR A 16 -4.266 4.399 -1.323 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.381 3.888 -0.402 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.386 2.617 -1.070 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.121 6.069 -1.822 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -2.559 2.347 -3.414 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -0.565 6.834 -4.114 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.003 3.112 -5.707 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.174 4.749 -6.979 1.00 0.00 H new ATOM 233 N ASN A 17 -4.313 2.500 0.628 1.00 0.00 N ATOM 234 CA ASN A 17 -4.853 1.809 1.834 1.00 0.00 C ATOM 235 C ASN A 17 -4.129 0.478 2.058 1.00 0.00 C ATOM 236 O ASN A 17 -4.425 -0.251 2.984 1.00 0.00 O ATOM 237 CB ASN A 17 -6.330 1.570 1.523 1.00 0.00 C ATOM 238 CG ASN A 17 -7.195 2.430 2.447 1.00 0.00 C ATOM 239 OD1 ASN A 17 -8.165 1.957 3.005 1.00 0.00 O ATOM 240 ND2 ASN A 17 -6.882 3.683 2.634 1.00 0.00 N ATOM 0 H ASN A 17 -4.210 1.913 -0.200 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.715 2.398 2.741 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.537 1.816 0.481 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.574 0.516 1.656 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.452 4.265 3.248 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.068 4.081 2.166 1.00 0.00 H new ATOM 247 N PHE A 18 -3.184 0.152 1.217 1.00 0.00 N ATOM 248 CA PHE A 18 -2.449 -1.134 1.390 1.00 0.00 C ATOM 249 C PHE A 18 -0.965 -0.949 1.063 1.00 0.00 C ATOM 250 O PHE A 18 -0.572 0.008 0.426 1.00 0.00 O ATOM 251 CB PHE A 18 -3.095 -2.106 0.398 1.00 0.00 C ATOM 252 CG PHE A 18 -4.597 -1.949 0.434 1.00 0.00 C ATOM 253 CD1 PHE A 18 -5.213 -0.932 -0.304 1.00 0.00 C ATOM 254 CD2 PHE A 18 -5.373 -2.824 1.206 1.00 0.00 C ATOM 255 CE1 PHE A 18 -6.606 -0.788 -0.271 1.00 0.00 C ATOM 256 CE2 PHE A 18 -6.766 -2.679 1.239 1.00 0.00 C ATOM 257 CZ PHE A 18 -7.382 -1.662 0.501 1.00 0.00 C ATOM 0 H PHE A 18 -2.890 0.718 0.421 1.00 0.00 H new ATOM 0 HA PHE A 18 -2.506 -1.500 2.415 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.724 -1.913 -0.609 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.821 -3.131 0.648 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.614 -0.258 -0.899 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.898 -3.609 1.775 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -7.082 -0.003 -0.841 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -7.365 -3.352 1.834 1.00 0.00 H new ATOM 0 HZ PHE A 18 -8.456 -1.551 0.527 1.00 0.00 H new ATOM 267 N GLY A 19 -0.139 -1.864 1.494 1.00 0.00 N ATOM 268 CA GLY A 19 1.319 -1.750 1.211 1.00 0.00 C ATOM 269 C GLY A 19 1.960 -3.137 1.286 1.00 0.00 C ATOM 270 O GLY A 19 1.898 -3.805 2.299 1.00 0.00 O ATOM 0 H GLY A 19 -0.413 -2.687 2.031 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.476 -1.317 0.223 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.789 -1.080 1.931 1.00 0.00 H new ATOM 274 N LYS A 20 2.574 -3.579 0.222 1.00 0.00 N ATOM 275 CA LYS A 20 3.212 -4.927 0.240 1.00 0.00 C ATOM 276 C LYS A 20 4.612 -4.864 -0.378 1.00 0.00 C ATOM 277 O LYS A 20 4.881 -4.064 -1.251 1.00 0.00 O ATOM 278 CB LYS A 20 2.294 -5.810 -0.605 1.00 0.00 C ATOM 279 CG LYS A 20 2.357 -7.251 -0.092 1.00 0.00 C ATOM 280 CD LYS A 20 1.261 -8.081 -0.763 1.00 0.00 C ATOM 281 CE LYS A 20 1.541 -8.181 -2.264 1.00 0.00 C ATOM 282 NZ LYS A 20 0.613 -9.235 -2.760 1.00 0.00 N ATOM 0 H LYS A 20 2.661 -3.067 -0.656 1.00 0.00 H new ATOM 0 HA LYS A 20 3.332 -5.311 1.253 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.270 -5.440 -0.556 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.597 -5.772 -1.651 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.335 -7.681 -0.305 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.230 -7.269 0.990 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.224 -9.077 -0.322 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.287 -7.621 -0.594 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.360 -7.229 -2.763 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.580 -8.449 -2.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.746 -9.361 -3.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.813 -10.131 -2.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.369 -8.950 -2.571 1.00 0.00 H new ATOM 296 N CYS A 21 5.504 -5.707 0.070 1.00 0.00 N ATOM 297 CA CYS A 21 6.886 -5.700 -0.493 1.00 0.00 C ATOM 298 C CYS A 21 7.083 -6.906 -1.415 1.00 0.00 C ATOM 299 O CYS A 21 6.847 -8.035 -1.032 1.00 0.00 O ATOM 300 CB CYS A 21 7.806 -5.798 0.724 1.00 0.00 C ATOM 301 SG CYS A 21 8.703 -4.240 0.931 1.00 0.00 S ATOM 0 H CYS A 21 5.336 -6.399 0.800 1.00 0.00 H new ATOM 0 HA CYS A 21 7.089 -4.809 -1.087 1.00 0.00 H new ATOM 0 HB2 CYS A 21 7.222 -6.015 1.618 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.510 -6.621 0.596 1.00 0.00 H new ATOM 306 N VAL A 22 7.510 -6.677 -2.625 1.00 0.00 N ATOM 307 CA VAL A 22 7.718 -7.814 -3.568 1.00 0.00 C ATOM 308 C VAL A 22 8.912 -7.531 -4.485 1.00 0.00 C ATOM 309 O VAL A 22 9.098 -6.427 -4.957 1.00 0.00 O ATOM 310 CB VAL A 22 6.425 -7.892 -4.380 1.00 0.00 C ATOM 311 CG1 VAL A 22 6.518 -9.050 -5.376 1.00 0.00 C ATOM 312 CG2 VAL A 22 5.245 -8.128 -3.436 1.00 0.00 C ATOM 0 H VAL A 22 7.724 -5.754 -3.003 1.00 0.00 H new ATOM 0 HA VAL A 22 7.933 -8.748 -3.049 1.00 0.00 H new ATOM 0 HB VAL A 22 6.278 -6.957 -4.921 1.00 0.00 H new ATOM 0 HG11 VAL A 22 5.596 -9.106 -5.955 1.00 0.00 H new ATOM 0 HG12 VAL A 22 7.360 -8.885 -6.048 1.00 0.00 H new ATOM 0 HG13 VAL A 22 6.664 -9.985 -4.835 1.00 0.00 H new ATOM 0 HG21 VAL A 22 4.322 -8.184 -4.014 1.00 0.00 H new ATOM 0 HG22 VAL A 22 5.392 -9.063 -2.896 1.00 0.00 H new ATOM 0 HG23 VAL A 22 5.178 -7.305 -2.724 1.00 0.00 H new ATOM 322 N ARG A 23 9.722 -8.523 -4.741 1.00 0.00 N ATOM 323 CA ARG A 23 10.902 -8.311 -5.630 1.00 0.00 C ATOM 324 C ARG A 23 11.658 -7.046 -5.215 1.00 0.00 C ATOM 325 O ARG A 23 11.902 -6.167 -6.017 1.00 0.00 O ATOM 326 CB ARG A 23 10.317 -8.151 -7.033 1.00 0.00 C ATOM 327 CG ARG A 23 10.193 -9.525 -7.694 1.00 0.00 C ATOM 328 CD ARG A 23 9.982 -9.351 -9.200 1.00 0.00 C ATOM 329 NE ARG A 23 8.675 -8.647 -9.326 1.00 0.00 N ATOM 330 CZ ARG A 23 8.204 -8.342 -10.505 1.00 0.00 C ATOM 331 NH1 ARG A 23 8.877 -8.650 -11.581 1.00 0.00 N ATOM 332 NH2 ARG A 23 7.058 -7.726 -10.609 1.00 0.00 N ATOM 0 H ARG A 23 9.619 -9.469 -4.374 1.00 0.00 H new ATOM 0 HA ARG A 23 11.613 -9.136 -5.576 1.00 0.00 H new ATOM 0 HB2 ARG A 23 9.339 -7.672 -6.978 1.00 0.00 H new ATOM 0 HB3 ARG A 23 10.956 -7.503 -7.633 1.00 0.00 H new ATOM 0 HG2 ARG A 23 11.092 -10.112 -7.508 1.00 0.00 H new ATOM 0 HG3 ARG A 23 9.358 -10.075 -7.260 1.00 0.00 H new ATOM 0 HD2 ARG A 23 10.788 -8.770 -9.647 1.00 0.00 H new ATOM 0 HD3 ARG A 23 9.963 -10.314 -9.710 1.00 0.00 H new ATOM 0 HE ARG A 23 8.146 -8.403 -8.489 1.00 0.00 H new ATOM 0 HH11 ARG A 23 9.773 -9.130 -11.502 1.00 0.00 H new ATOM 0 HH12 ARG A 23 8.506 -8.410 -12.501 1.00 0.00 H new ATOM 0 HH21 ARG A 23 6.531 -7.483 -9.770 1.00 0.00 H new ATOM 0 HH22 ARG A 23 6.689 -7.487 -11.529 1.00 0.00 H new ATOM 346 N GLY A 24 12.031 -6.949 -3.968 1.00 0.00 N ATOM 347 CA GLY A 24 12.772 -5.743 -3.503 1.00 0.00 C ATOM 348 C GLY A 24 12.010 -4.481 -3.913 1.00 0.00 C ATOM 349 O GLY A 24 12.592 -3.439 -4.138 1.00 0.00 O ATOM 0 H GLY A 24 11.854 -7.653 -3.251 1.00 0.00 H new ATOM 0 HA2 GLY A 24 12.891 -5.772 -2.420 1.00 0.00 H new ATOM 0 HA3 GLY A 24 13.773 -5.731 -3.933 1.00 0.00 H new ATOM 353 N SER A 25 10.711 -4.566 -4.013 1.00 0.00 N ATOM 354 CA SER A 25 9.917 -3.368 -4.410 1.00 0.00 C ATOM 355 C SER A 25 8.741 -3.169 -3.448 1.00 0.00 C ATOM 356 O SER A 25 8.647 -3.817 -2.425 1.00 0.00 O ATOM 357 CB SER A 25 9.409 -3.680 -5.816 1.00 0.00 C ATOM 358 OG SER A 25 8.923 -2.486 -6.416 1.00 0.00 O ATOM 0 H SER A 25 10.167 -5.411 -3.838 1.00 0.00 H new ATOM 0 HA SER A 25 10.509 -2.453 -4.382 1.00 0.00 H new ATOM 0 HB2 SER A 25 10.212 -4.103 -6.420 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.616 -4.427 -5.771 1.00 0.00 H new ATOM 0 HG SER A 25 8.598 -2.683 -7.319 1.00 0.00 H new ATOM 364 N CYS A 26 7.846 -2.276 -3.769 1.00 0.00 N ATOM 365 CA CYS A 26 6.678 -2.035 -2.874 1.00 0.00 C ATOM 366 C CYS A 26 5.427 -1.746 -3.708 1.00 0.00 C ATOM 367 O CYS A 26 5.482 -1.072 -4.717 1.00 0.00 O ATOM 368 CB CYS A 26 7.062 -0.811 -2.044 1.00 0.00 C ATOM 369 SG CYS A 26 5.727 -0.427 -0.885 1.00 0.00 S ATOM 0 H CYS A 26 7.872 -1.703 -4.612 1.00 0.00 H new ATOM 0 HA CYS A 26 6.451 -2.898 -2.247 1.00 0.00 H new ATOM 0 HB2 CYS A 26 7.987 -1.003 -1.500 1.00 0.00 H new ATOM 0 HB3 CYS A 26 7.247 0.041 -2.697 1.00 0.00 H new ATOM 374 N GLN A 27 4.296 -2.256 -3.297 1.00 0.00 N ATOM 375 CA GLN A 27 3.046 -2.011 -4.072 1.00 0.00 C ATOM 376 C GLN A 27 2.004 -1.297 -3.204 1.00 0.00 C ATOM 377 O GLN A 27 1.863 -1.578 -2.030 1.00 0.00 O ATOM 378 CB GLN A 27 2.548 -3.401 -4.470 1.00 0.00 C ATOM 379 CG GLN A 27 3.504 -4.010 -5.496 1.00 0.00 C ATOM 380 CD GLN A 27 3.006 -5.400 -5.897 1.00 0.00 C ATOM 381 OE1 GLN A 27 2.970 -5.733 -7.065 1.00 0.00 O ATOM 382 NE2 GLN A 27 2.619 -6.233 -4.971 1.00 0.00 N ATOM 0 H GLN A 27 4.185 -2.830 -2.461 1.00 0.00 H new ATOM 0 HA GLN A 27 3.221 -1.374 -4.939 1.00 0.00 H new ATOM 0 HB2 GLN A 27 2.485 -4.042 -3.591 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.544 -3.333 -4.888 1.00 0.00 H new ATOM 0 HG2 GLN A 27 3.568 -3.368 -6.374 1.00 0.00 H new ATOM 0 HG3 GLN A 27 4.508 -4.079 -5.077 1.00 0.00 H new ATOM 0 HE21 GLN A 27 2.649 -5.955 -3.990 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.287 -7.163 -5.228 1.00 0.00 H new ATOM 391 N CYS A 28 1.270 -0.383 -3.776 1.00 0.00 N ATOM 392 CA CYS A 28 0.230 0.345 -2.991 1.00 0.00 C ATOM 393 C CYS A 28 -1.133 0.197 -3.670 1.00 0.00 C ATOM 394 O CYS A 28 -1.224 0.056 -4.873 1.00 0.00 O ATOM 395 CB CYS A 28 0.674 1.809 -2.995 1.00 0.00 C ATOM 396 SG CYS A 28 2.387 1.927 -2.424 1.00 0.00 S ATOM 0 H CYS A 28 1.345 -0.107 -4.755 1.00 0.00 H new ATOM 0 HA CYS A 28 0.130 -0.043 -1.977 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.586 2.223 -3.999 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.023 2.398 -2.349 1.00 0.00 H new ATOM 401 N ARG A 29 -2.196 0.226 -2.911 1.00 0.00 N ATOM 402 CA ARG A 29 -3.549 0.084 -3.523 1.00 0.00 C ATOM 403 C ARG A 29 -4.517 1.101 -2.910 1.00 0.00 C ATOM 404 O ARG A 29 -4.281 1.636 -1.845 1.00 0.00 O ATOM 405 CB ARG A 29 -3.988 -1.343 -3.186 1.00 0.00 C ATOM 406 CG ARG A 29 -4.049 -2.177 -4.469 1.00 0.00 C ATOM 407 CD ARG A 29 -2.665 -2.761 -4.768 1.00 0.00 C ATOM 408 NE ARG A 29 -2.862 -4.238 -4.772 1.00 0.00 N ATOM 409 CZ ARG A 29 -1.962 -5.018 -5.307 1.00 0.00 C ATOM 410 NH1 ARG A 29 -0.886 -4.508 -5.843 1.00 0.00 N ATOM 411 NH2 ARG A 29 -2.138 -6.311 -5.306 1.00 0.00 N ATOM 0 H ARG A 29 -2.186 0.341 -1.898 1.00 0.00 H new ATOM 0 HA ARG A 29 -3.537 0.265 -4.598 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -3.289 -1.793 -2.481 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -4.965 -1.329 -2.702 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -4.778 -2.980 -4.358 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.381 -1.558 -5.302 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -2.288 -2.411 -5.729 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -1.939 -2.462 -4.012 1.00 0.00 H new ATOM 0 HE ARG A 29 -3.702 -4.641 -4.356 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -0.747 -3.498 -5.844 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -0.185 -5.120 -6.260 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -2.978 -6.711 -4.888 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -1.436 -6.922 -5.724 1.00 0.00 H new ATOM 425 N ARG A 30 -5.609 1.370 -3.575 1.00 0.00 N ATOM 426 CA ARG A 30 -6.594 2.351 -3.031 1.00 0.00 C ATOM 427 C ARG A 30 -7.946 1.667 -2.808 1.00 0.00 C ATOM 428 O ARG A 30 -8.145 0.527 -3.179 1.00 0.00 O ATOM 429 CB ARG A 30 -6.711 3.434 -4.105 1.00 0.00 C ATOM 430 CG ARG A 30 -6.000 4.704 -3.630 1.00 0.00 C ATOM 431 CD ARG A 30 -6.958 5.893 -3.724 1.00 0.00 C ATOM 432 NE ARG A 30 -6.858 6.358 -5.135 1.00 0.00 N ATOM 433 CZ ARG A 30 -7.737 7.197 -5.615 1.00 0.00 C ATOM 434 NH1 ARG A 30 -8.710 7.633 -4.860 1.00 0.00 N ATOM 435 NH2 ARG A 30 -7.643 7.602 -6.853 1.00 0.00 N ATOM 0 H ARG A 30 -5.862 0.953 -4.471 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.282 2.763 -2.071 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.269 3.085 -5.038 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.760 3.647 -4.309 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.659 4.579 -2.602 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -5.115 4.888 -4.240 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.978 5.599 -3.477 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -6.677 6.683 -3.027 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.101 6.020 -5.729 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.785 7.318 -3.893 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.395 8.288 -5.238 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -6.884 7.263 -7.444 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.329 8.257 -7.229 1.00 0.00 H new ATOM 449 N THR A 31 -8.877 2.354 -2.206 1.00 0.00 N ATOM 450 CA THR A 31 -10.216 1.741 -1.962 1.00 0.00 C ATOM 451 C THR A 31 -11.050 1.764 -3.245 1.00 0.00 C ATOM 452 O THR A 31 -11.025 2.718 -3.996 1.00 0.00 O ATOM 453 CB THR A 31 -10.861 2.613 -0.885 1.00 0.00 C ATOM 454 OG1 THR A 31 -10.531 3.975 -1.120 1.00 0.00 O ATOM 455 CG2 THR A 31 -10.349 2.190 0.493 1.00 0.00 C ATOM 0 H THR A 31 -8.770 3.312 -1.872 1.00 0.00 H new ATOM 0 HA THR A 31 -10.143 0.699 -1.651 1.00 0.00 H new ATOM 0 HB THR A 31 -11.944 2.491 -0.919 1.00 0.00 H new ATOM 0 HG1 THR A 31 -10.945 4.536 -0.431 1.00 0.00 H new ATOM 0 HG21 THR A 31 -10.810 2.813 1.259 1.00 0.00 H new ATOM 0 HG22 THR A 31 -10.605 1.146 0.672 1.00 0.00 H new ATOM 0 HG23 THR A 31 -9.266 2.309 0.531 1.00 0.00 H new ATOM 463 N SER A 32 -11.789 0.719 -3.500 1.00 0.00 N ATOM 464 CA SER A 32 -12.624 0.680 -4.735 1.00 0.00 C ATOM 465 C SER A 32 -13.816 -0.261 -4.537 1.00 0.00 C ATOM 466 O SER A 32 -14.914 0.009 -4.982 1.00 0.00 O ATOM 467 CB SER A 32 -11.695 0.148 -5.824 1.00 0.00 C ATOM 468 OG SER A 32 -10.833 1.192 -6.259 1.00 0.00 O ATOM 0 H SER A 32 -11.851 -0.109 -2.907 1.00 0.00 H new ATOM 0 HA SER A 32 -13.031 1.658 -4.990 1.00 0.00 H new ATOM 0 HB2 SER A 32 -11.109 -0.687 -5.441 1.00 0.00 H new ATOM 0 HB3 SER A 32 -12.279 -0.230 -6.663 1.00 0.00 H new ATOM 0 HG SER A 32 -10.877 1.938 -5.625 1.00 0.00 H new ATOM 474 N GLY A 33 -13.609 -1.364 -3.871 1.00 0.00 N ATOM 475 CA GLY A 33 -14.731 -2.320 -3.646 1.00 0.00 C ATOM 476 C GLY A 33 -14.901 -2.566 -2.147 1.00 0.00 C ATOM 477 O GLY A 33 -13.904 -2.537 -1.445 1.00 0.00 O ATOM 478 OXT GLY A 33 -16.026 -2.779 -1.725 1.00 0.00 O ATOM 0 H GLY A 33 -12.713 -1.645 -3.473 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -15.654 -1.919 -4.066 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -14.529 -3.261 -4.159 1.00 0.00 H new TER 482 GLY A 33