USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=8 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+ -135:sc= 0 (180deg=-0.846) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 122:sc= 0.763 USER MOD Single : A 13 MET CE :methyl 149:sc= -0.0989 (180deg=-1.07) 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 :FLIP amide:sc= -1.71! C(o=-3.3!,f=-1.7!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 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 USER MOD Single : A 32 SER OG : rot 180:sc= 0.00385 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 15.661 -4.896 -1.426 1.00 0.00 N ATOM 2 CA ALA A 1 15.386 -5.026 0.034 1.00 0.00 C ATOM 3 C ALA A 1 14.211 -4.128 0.433 1.00 0.00 C ATOM 4 O ALA A 1 14.393 -3.015 0.882 1.00 0.00 O ATOM 5 CB ALA A 1 16.672 -4.565 0.723 1.00 0.00 C ATOM 0 H1 ALA A 1 15.804 -5.840 -1.838 1.00 0.00 H new ATOM 0 H2 ALA A 1 14.854 -4.434 -1.891 1.00 0.00 H new ATOM 0 H3 ALA A 1 16.517 -4.323 -1.568 1.00 0.00 H new ATOM 0 HA ALA A 1 15.117 -6.044 0.314 1.00 0.00 H new ATOM 0 HB1 ALA A 1 16.549 -4.631 1.804 1.00 0.00 H new ATOM 0 HB2 ALA A 1 17.500 -5.202 0.412 1.00 0.00 H new ATOM 0 HB3 ALA A 1 16.884 -3.533 0.445 1.00 0.00 H new ATOM 13 N CYS A 2 13.007 -4.605 0.273 1.00 0.00 N ATOM 14 CA CYS A 2 11.822 -3.779 0.643 1.00 0.00 C ATOM 15 C CYS A 2 11.319 -4.168 2.036 1.00 0.00 C ATOM 16 O CYS A 2 11.311 -5.327 2.401 1.00 0.00 O ATOM 17 CB CYS A 2 10.769 -4.102 -0.417 1.00 0.00 C ATOM 18 SG CYS A 2 9.253 -3.180 -0.060 1.00 0.00 S ATOM 0 H CYS A 2 12.792 -5.531 -0.098 1.00 0.00 H new ATOM 0 HA CYS A 2 12.054 -2.715 0.676 1.00 0.00 H new ATOM 0 HB2 CYS A 2 11.142 -3.841 -1.407 1.00 0.00 H new ATOM 0 HB3 CYS A 2 10.563 -5.172 -0.426 1.00 0.00 H new ATOM 23 N ASN A 3 10.900 -3.208 2.815 1.00 0.00 N ATOM 24 CA ASN A 3 10.398 -3.524 4.185 1.00 0.00 C ATOM 25 C ASN A 3 8.918 -3.149 4.303 1.00 0.00 C ATOM 26 O ASN A 3 8.481 -2.139 3.789 1.00 0.00 O ATOM 27 CB ASN A 3 11.245 -2.667 5.127 1.00 0.00 C ATOM 28 CG ASN A 3 12.690 -3.168 5.115 1.00 0.00 C ATOM 29 OD1 ASN A 3 13.017 -4.133 5.779 1.00 0.00 O ATOM 30 ND2 ASN A 3 13.577 -2.550 4.382 1.00 0.00 N ATOM 0 H ASN A 3 10.883 -2.220 2.564 1.00 0.00 H new ATOM 0 HA ASN A 3 10.478 -4.585 4.420 1.00 0.00 H new ATOM 0 HB2 ASN A 3 11.209 -1.623 4.817 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.842 -2.713 6.139 1.00 0.00 H new ATOM 0 HD21 ASN A 3 14.543 -2.877 4.367 1.00 0.00 H new ATOM 0 HD22 ASN A 3 13.304 -1.741 3.825 1.00 0.00 H new ATOM 37 N ASP A 4 8.144 -3.955 4.977 1.00 0.00 N ATOM 38 CA ASP A 4 6.694 -3.642 5.126 1.00 0.00 C ATOM 39 C ASP A 4 6.515 -2.332 5.901 1.00 0.00 C ATOM 40 O ASP A 4 5.444 -1.762 5.933 1.00 0.00 O ATOM 41 CB ASP A 4 6.111 -4.817 5.913 1.00 0.00 C ATOM 42 CG ASP A 4 6.614 -6.133 5.315 1.00 0.00 C ATOM 43 OD1 ASP A 4 7.747 -6.491 5.591 1.00 0.00 O ATOM 44 OD2 ASP A 4 5.856 -6.760 4.594 1.00 0.00 O ATOM 0 H ASP A 4 8.452 -4.815 5.430 1.00 0.00 H new ATOM 0 HA ASP A 4 6.198 -3.513 4.164 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.403 -4.747 6.961 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.022 -4.784 5.882 1.00 0.00 H new ATOM 49 N ARG A 5 7.557 -1.855 6.524 1.00 0.00 N ATOM 50 CA ARG A 5 7.445 -0.582 7.296 1.00 0.00 C ATOM 51 C ARG A 5 7.543 0.619 6.352 1.00 0.00 C ATOM 52 O ARG A 5 6.837 1.597 6.500 1.00 0.00 O ATOM 53 CB ARG A 5 8.631 -0.602 8.263 1.00 0.00 C ATOM 54 CG ARG A 5 8.191 -0.054 9.623 1.00 0.00 C ATOM 55 CD ARG A 5 7.600 -1.189 10.465 1.00 0.00 C ATOM 56 NE ARG A 5 8.254 -1.059 11.796 1.00 0.00 N ATOM 57 CZ ARG A 5 8.112 -1.999 12.692 1.00 0.00 C ATOM 58 NH1 ARG A 5 7.398 -3.058 12.423 1.00 0.00 N ATOM 59 NH2 ARG A 5 8.686 -1.880 13.857 1.00 0.00 N ATOM 0 H ARG A 5 8.480 -2.289 6.533 1.00 0.00 H new ATOM 0 HA ARG A 5 6.492 -0.497 7.819 1.00 0.00 H new ATOM 0 HB2 ARG A 5 9.007 -1.619 8.373 1.00 0.00 H new ATOM 0 HB3 ARG A 5 9.449 -0.002 7.865 1.00 0.00 H new ATOM 0 HG2 ARG A 5 9.041 0.392 10.140 1.00 0.00 H new ATOM 0 HG3 ARG A 5 7.451 0.735 9.487 1.00 0.00 H new ATOM 0 HD2 ARG A 5 6.517 -1.098 10.546 1.00 0.00 H new ATOM 0 HD3 ARG A 5 7.805 -2.161 10.017 1.00 0.00 H new ATOM 0 HE ARG A 5 8.814 -0.234 12.009 1.00 0.00 H new ATOM 0 HH11 ARG A 5 6.950 -3.153 11.512 1.00 0.00 H new ATOM 0 HH12 ARG A 5 7.288 -3.791 13.124 1.00 0.00 H new ATOM 0 HH21 ARG A 5 9.245 -1.053 14.068 1.00 0.00 H new ATOM 0 HH22 ARG A 5 8.576 -2.613 14.557 1.00 0.00 H new ATOM 73 N ASP A 6 8.413 0.554 5.380 1.00 0.00 N ATOM 74 CA ASP A 6 8.555 1.693 4.429 1.00 0.00 C ATOM 75 C ASP A 6 7.440 1.647 3.381 1.00 0.00 C ATOM 76 O ASP A 6 7.020 2.662 2.863 1.00 0.00 O ATOM 77 CB ASP A 6 9.919 1.491 3.767 1.00 0.00 C ATOM 78 CG ASP A 6 10.920 2.497 4.340 1.00 0.00 C ATOM 79 OD1 ASP A 6 10.720 2.925 5.465 1.00 0.00 O ATOM 80 OD2 ASP A 6 11.868 2.820 3.645 1.00 0.00 O ATOM 0 H ASP A 6 9.031 -0.238 5.204 1.00 0.00 H new ATOM 0 HA ASP A 6 8.484 2.659 4.929 1.00 0.00 H new ATOM 0 HB2 ASP A 6 10.271 0.474 3.939 1.00 0.00 H new ATOM 0 HB3 ASP A 6 9.834 1.621 2.688 1.00 0.00 H new ATOM 85 N CYS A 7 6.955 0.477 3.066 1.00 0.00 N ATOM 86 CA CYS A 7 5.866 0.370 2.054 1.00 0.00 C ATOM 87 C CYS A 7 4.532 0.791 2.673 1.00 0.00 C ATOM 88 O CYS A 7 3.787 1.561 2.100 1.00 0.00 O ATOM 89 CB CYS A 7 5.834 -1.106 1.656 1.00 0.00 C ATOM 90 SG CYS A 7 6.124 -1.257 -0.123 1.00 0.00 S ATOM 0 H CYS A 7 7.265 -0.409 3.465 1.00 0.00 H new ATOM 0 HA CYS A 7 6.036 1.017 1.193 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.594 -1.659 2.207 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.870 -1.543 1.917 1.00 0.00 H new ATOM 95 N SER A 8 4.224 0.295 3.838 1.00 0.00 N ATOM 96 CA SER A 8 2.939 0.671 4.491 1.00 0.00 C ATOM 97 C SER A 8 2.950 2.160 4.850 1.00 0.00 C ATOM 98 O SER A 8 1.963 2.851 4.705 1.00 0.00 O ATOM 99 CB SER A 8 2.867 -0.187 5.752 1.00 0.00 C ATOM 100 OG SER A 8 3.180 -1.534 5.423 1.00 0.00 O ATOM 0 H SER A 8 4.806 -0.355 4.367 1.00 0.00 H new ATOM 0 HA SER A 8 2.079 0.506 3.841 1.00 0.00 H new ATOM 0 HB2 SER A 8 3.565 0.188 6.501 1.00 0.00 H new ATOM 0 HB3 SER A 8 1.870 -0.130 6.188 1.00 0.00 H new ATOM 0 HG SER A 8 3.952 -1.828 5.950 1.00 0.00 H new ATOM 106 N LEU A 9 4.064 2.657 5.315 1.00 0.00 N ATOM 107 CA LEU A 9 4.140 4.101 5.678 1.00 0.00 C ATOM 108 C LEU A 9 4.185 4.962 4.412 1.00 0.00 C ATOM 109 O LEU A 9 3.619 6.035 4.357 1.00 0.00 O ATOM 110 CB LEU A 9 5.441 4.244 6.471 1.00 0.00 C ATOM 111 CG LEU A 9 5.181 3.910 7.941 1.00 0.00 C ATOM 112 CD1 LEU A 9 6.438 3.290 8.552 1.00 0.00 C ATOM 113 CD2 LEU A 9 4.826 5.193 8.697 1.00 0.00 C ATOM 0 H LEU A 9 4.923 2.127 5.459 1.00 0.00 H new ATOM 0 HA LEU A 9 3.275 4.428 6.254 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.202 3.578 6.065 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.825 5.260 6.380 1.00 0.00 H new ATOM 0 HG LEU A 9 4.355 3.203 8.014 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.254 3.052 9.600 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.693 2.378 8.012 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.264 3.997 8.481 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.640 4.958 9.745 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.653 5.899 8.625 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.931 5.637 8.260 1.00 0.00 H new ATOM 125 N ASP A 10 4.852 4.495 3.391 1.00 0.00 N ATOM 126 CA ASP A 10 4.932 5.284 2.129 1.00 0.00 C ATOM 127 C ASP A 10 3.615 5.175 1.355 1.00 0.00 C ATOM 128 O ASP A 10 3.115 6.146 0.821 1.00 0.00 O ATOM 129 CB ASP A 10 6.075 4.650 1.335 1.00 0.00 C ATOM 130 CG ASP A 10 6.162 5.303 -0.045 1.00 0.00 C ATOM 131 OD1 ASP A 10 5.540 6.337 -0.230 1.00 0.00 O ATOM 132 OD2 ASP A 10 6.848 4.759 -0.895 1.00 0.00 O ATOM 0 H ASP A 10 5.344 3.602 3.377 1.00 0.00 H new ATOM 0 HA ASP A 10 5.106 6.344 2.315 1.00 0.00 H new ATOM 0 HB2 ASP A 10 7.017 4.777 1.869 1.00 0.00 H new ATOM 0 HB3 ASP A 10 5.909 3.578 1.232 1.00 0.00 H new ATOM 137 N CYS A 11 3.050 4.000 1.289 1.00 0.00 N ATOM 138 CA CYS A 11 1.767 3.831 0.550 1.00 0.00 C ATOM 139 C CYS A 11 0.639 4.574 1.273 1.00 0.00 C ATOM 140 O CYS A 11 -0.198 5.203 0.656 1.00 0.00 O ATOM 141 CB CYS A 11 1.503 2.324 0.554 1.00 0.00 C ATOM 142 SG CYS A 11 2.727 1.494 -0.489 1.00 0.00 S ATOM 0 H CYS A 11 3.421 3.151 1.715 1.00 0.00 H new ATOM 0 HA CYS A 11 1.817 4.234 -0.462 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.555 1.938 1.572 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.498 2.119 0.186 1.00 0.00 H new ATOM 147 N ILE A 12 0.612 4.506 2.576 1.00 0.00 N ATOM 148 CA ILE A 12 -0.460 5.209 3.338 1.00 0.00 C ATOM 149 C ILE A 12 -0.313 6.725 3.184 1.00 0.00 C ATOM 150 O ILE A 12 -1.284 7.441 3.043 1.00 0.00 O ATOM 151 CB ILE A 12 -0.250 4.793 4.794 1.00 0.00 C ATOM 152 CG1 ILE A 12 -0.734 3.355 4.988 1.00 0.00 C ATOM 153 CG2 ILE A 12 -1.042 5.725 5.711 1.00 0.00 C ATOM 154 CD1 ILE A 12 -0.417 2.898 6.415 1.00 0.00 C ATOM 0 H ILE A 12 1.285 3.994 3.146 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.457 4.951 2.981 1.00 0.00 H new ATOM 0 HB ILE A 12 0.810 4.857 5.040 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.807 3.293 4.805 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.249 2.696 4.268 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -0.892 5.428 6.749 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.697 6.750 5.573 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.102 5.663 5.465 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.762 1.873 6.554 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.659 2.945 6.581 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -0.923 3.551 7.127 1.00 0.00 H new ATOM 166 N MET A 13 0.895 7.219 3.208 1.00 0.00 N ATOM 167 CA MET A 13 1.103 8.689 3.063 1.00 0.00 C ATOM 168 C MET A 13 0.736 9.138 1.645 1.00 0.00 C ATOM 169 O MET A 13 0.232 10.223 1.439 1.00 0.00 O ATOM 170 CB MET A 13 2.594 8.905 3.324 1.00 0.00 C ATOM 171 CG MET A 13 2.779 10.091 4.273 1.00 0.00 C ATOM 172 SD MET A 13 4.445 10.046 4.979 1.00 0.00 S ATOM 173 CE MET A 13 5.354 10.132 3.417 1.00 0.00 C ATOM 0 H MET A 13 1.747 6.669 3.322 1.00 0.00 H new ATOM 0 HA MET A 13 0.481 9.264 3.749 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.032 8.006 3.758 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.115 9.092 2.385 1.00 0.00 H new ATOM 0 HG2 MET A 13 2.625 11.027 3.736 1.00 0.00 H new ATOM 0 HG3 MET A 13 2.034 10.054 5.068 1.00 0.00 H new ATOM 0 HE1 MET A 13 6.300 10.650 3.575 1.00 0.00 H new ATOM 0 HE2 MET A 13 5.549 9.123 3.054 1.00 0.00 H new ATOM 0 HE3 MET A 13 4.761 10.675 2.680 1.00 0.00 H new ATOM 183 N LYS A 14 0.985 8.309 0.668 1.00 0.00 N ATOM 184 CA LYS A 14 0.650 8.690 -0.735 1.00 0.00 C ATOM 185 C LYS A 14 -0.864 8.860 -0.889 1.00 0.00 C ATOM 186 O LYS A 14 -1.336 9.486 -1.816 1.00 0.00 O ATOM 187 CB LYS A 14 1.151 7.527 -1.592 1.00 0.00 C ATOM 188 CG LYS A 14 2.582 7.810 -2.051 1.00 0.00 C ATOM 189 CD LYS A 14 2.700 7.536 -3.553 1.00 0.00 C ATOM 190 CE LYS A 14 3.689 8.524 -4.176 1.00 0.00 C ATOM 191 NZ LYS A 14 4.604 7.684 -4.997 1.00 0.00 N ATOM 0 H LYS A 14 1.405 7.386 0.780 1.00 0.00 H new ATOM 0 HA LYS A 14 1.106 9.636 -1.027 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.118 6.600 -1.020 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.501 7.392 -2.456 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.846 8.846 -1.838 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.283 7.183 -1.500 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.037 6.513 -3.721 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.724 7.633 -4.029 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.175 9.264 -4.790 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.237 9.071 -3.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.312 8.290 -5.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.084 6.994 -4.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.055 7.180 -5.723 1.00 0.00 H new ATOM 205 N GLY A 15 -1.628 8.308 0.014 1.00 0.00 N ATOM 206 CA GLY A 15 -3.109 8.439 -0.083 1.00 0.00 C ATOM 207 C GLY A 15 -3.723 7.085 -0.444 1.00 0.00 C ATOM 208 O GLY A 15 -4.861 7.001 -0.863 1.00 0.00 O ATOM 0 H GLY A 15 -1.291 7.773 0.814 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.515 8.793 0.865 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.370 9.181 -0.838 1.00 0.00 H new ATOM 212 N TYR A 16 -2.979 6.025 -0.285 1.00 0.00 N ATOM 213 CA TYR A 16 -3.520 4.678 -0.622 1.00 0.00 C ATOM 214 C TYR A 16 -4.036 3.984 0.643 1.00 0.00 C ATOM 215 O TYR A 16 -4.299 4.618 1.646 1.00 0.00 O ATOM 216 CB TYR A 16 -2.332 3.917 -1.205 1.00 0.00 C ATOM 217 CG TYR A 16 -2.022 4.450 -2.583 1.00 0.00 C ATOM 218 CD1 TYR A 16 -1.458 5.722 -2.730 1.00 0.00 C ATOM 219 CD2 TYR A 16 -2.300 3.672 -3.714 1.00 0.00 C ATOM 220 CE1 TYR A 16 -1.170 6.217 -4.008 1.00 0.00 C ATOM 221 CE2 TYR A 16 -2.012 4.167 -4.992 1.00 0.00 C ATOM 222 CZ TYR A 16 -1.449 5.440 -5.139 1.00 0.00 C ATOM 223 OH TYR A 16 -1.166 5.928 -6.398 1.00 0.00 O ATOM 0 H TYR A 16 -2.020 6.033 0.063 1.00 0.00 H new ATOM 0 HA TYR A 16 -4.357 4.727 -1.319 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.463 4.026 -0.557 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.559 2.852 -1.257 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.245 6.322 -1.858 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -2.736 2.691 -3.601 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -0.733 7.198 -4.121 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.224 3.566 -5.864 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.420 5.263 -7.071 1.00 0.00 H new ATOM 233 N ASN A 17 -4.185 2.689 0.603 1.00 0.00 N ATOM 234 CA ASN A 17 -4.686 1.959 1.802 1.00 0.00 C ATOM 235 C ASN A 17 -3.644 0.942 2.278 1.00 0.00 C ATOM 236 O ASN A 17 -3.107 1.049 3.362 1.00 0.00 O ATOM 237 CB ASN A 17 -5.955 1.248 1.333 1.00 0.00 C ATOM 238 CG ASN A 17 -6.919 1.093 2.510 1.00 0.00 C ATOM 239 OD1 ASN A 17 -7.348 2.158 3.132 1.00 0.00 O flip ATOM 240 ND2 ASN A 17 -7.286 -0.008 2.869 1.00 0.00 N flip ATOM 0 H ASN A 17 -3.982 2.104 -0.208 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.881 2.628 2.640 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.429 1.818 0.534 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.706 0.270 0.922 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -6.951 -0.840 2.384 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.929 -0.100 3.656 1.00 0.00 H new ATOM 247 N PHE A 18 -3.355 -0.046 1.475 1.00 0.00 N ATOM 248 CA PHE A 18 -2.349 -1.071 1.883 1.00 0.00 C ATOM 249 C PHE A 18 -1.529 -1.523 0.670 1.00 0.00 C ATOM 250 O PHE A 18 -2.031 -1.604 -0.434 1.00 0.00 O ATOM 251 CB PHE A 18 -3.164 -2.240 2.446 1.00 0.00 C ATOM 252 CG PHE A 18 -4.389 -2.475 1.593 1.00 0.00 C ATOM 253 CD1 PHE A 18 -4.277 -3.166 0.380 1.00 0.00 C ATOM 254 CD2 PHE A 18 -5.637 -2.003 2.017 1.00 0.00 C ATOM 255 CE1 PHE A 18 -5.413 -3.385 -0.409 1.00 0.00 C ATOM 256 CE2 PHE A 18 -6.772 -2.221 1.228 1.00 0.00 C ATOM 257 CZ PHE A 18 -6.661 -2.912 0.016 1.00 0.00 C ATOM 0 H PHE A 18 -3.771 -0.189 0.555 1.00 0.00 H new ATOM 0 HA PHE A 18 -1.644 -0.680 2.617 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.551 -3.141 2.473 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.461 -2.026 3.473 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.314 -3.530 0.053 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -5.724 -1.471 2.953 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.327 -3.918 -1.344 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -7.734 -1.856 1.555 1.00 0.00 H new ATOM 0 HZ PHE A 18 -7.538 -3.081 -0.592 1.00 0.00 H new ATOM 267 N GLY A 19 -0.272 -1.816 0.866 1.00 0.00 N ATOM 268 CA GLY A 19 0.577 -2.261 -0.276 1.00 0.00 C ATOM 269 C GLY A 19 1.376 -3.501 0.127 1.00 0.00 C ATOM 270 O GLY A 19 0.944 -4.292 0.943 1.00 0.00 O ATOM 0 H GLY A 19 0.204 -1.767 1.767 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.048 -2.485 -1.141 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.255 -1.460 -0.571 1.00 0.00 H new ATOM 274 N LYS A 20 2.540 -3.680 -0.438 1.00 0.00 N ATOM 275 CA LYS A 20 3.365 -4.872 -0.086 1.00 0.00 C ATOM 276 C LYS A 20 4.765 -4.744 -0.691 1.00 0.00 C ATOM 277 O LYS A 20 5.044 -3.836 -1.449 1.00 0.00 O ATOM 278 CB LYS A 20 2.626 -6.059 -0.699 1.00 0.00 C ATOM 279 CG LYS A 20 2.344 -5.780 -2.176 1.00 0.00 C ATOM 280 CD LYS A 20 2.672 -7.022 -3.005 1.00 0.00 C ATOM 281 CE LYS A 20 1.423 -7.899 -3.128 1.00 0.00 C ATOM 282 NZ LYS A 20 1.580 -8.611 -4.427 1.00 0.00 N ATOM 0 H LYS A 20 2.955 -3.053 -1.127 1.00 0.00 H new ATOM 0 HA LYS A 20 3.493 -4.982 0.991 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.224 -6.965 -0.597 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.691 -6.233 -0.166 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.298 -5.506 -2.311 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.941 -4.935 -2.517 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.023 -6.729 -3.995 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.479 -7.584 -2.534 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.351 -8.602 -2.298 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.515 -7.297 -3.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.761 -9.233 -4.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.639 -7.916 -5.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.449 -9.181 -4.407 1.00 0.00 H new ATOM 296 N CYS A 21 5.647 -5.648 -0.364 1.00 0.00 N ATOM 297 CA CYS A 21 7.028 -5.583 -0.921 1.00 0.00 C ATOM 298 C CYS A 21 7.204 -6.637 -2.018 1.00 0.00 C ATOM 299 O CYS A 21 6.965 -7.810 -1.807 1.00 0.00 O ATOM 300 CB CYS A 21 7.947 -5.887 0.263 1.00 0.00 C ATOM 301 SG CYS A 21 8.233 -4.373 1.211 1.00 0.00 S ATOM 0 H CYS A 21 5.471 -6.430 0.266 1.00 0.00 H new ATOM 0 HA CYS A 21 7.247 -4.614 -1.370 1.00 0.00 H new ATOM 0 HB2 CYS A 21 7.497 -6.648 0.900 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.895 -6.290 -0.093 1.00 0.00 H new ATOM 306 N VAL A 22 7.621 -6.232 -3.185 1.00 0.00 N ATOM 307 CA VAL A 22 7.812 -7.219 -4.287 1.00 0.00 C ATOM 308 C VAL A 22 9.212 -7.825 -4.210 1.00 0.00 C ATOM 309 O VAL A 22 9.890 -7.989 -5.206 1.00 0.00 O ATOM 310 CB VAL A 22 7.643 -6.416 -5.578 1.00 0.00 C ATOM 311 CG1 VAL A 22 7.506 -7.377 -6.762 1.00 0.00 C ATOM 312 CG2 VAL A 22 6.386 -5.550 -5.478 1.00 0.00 C ATOM 0 H VAL A 22 7.837 -5.264 -3.424 1.00 0.00 H new ATOM 0 HA VAL A 22 7.103 -8.045 -4.230 1.00 0.00 H new ATOM 0 HB VAL A 22 8.514 -5.778 -5.726 1.00 0.00 H new ATOM 0 HG11 VAL A 22 7.386 -6.806 -7.682 1.00 0.00 H new ATOM 0 HG12 VAL A 22 8.400 -7.996 -6.834 1.00 0.00 H new ATOM 0 HG13 VAL A 22 6.634 -8.015 -6.614 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.265 -4.977 -6.397 1.00 0.00 H new ATOM 0 HG22 VAL A 22 5.515 -6.189 -5.331 1.00 0.00 H new ATOM 0 HG23 VAL A 22 6.481 -4.866 -4.635 1.00 0.00 H new ATOM 322 N ARG A 23 9.649 -8.164 -3.029 1.00 0.00 N ATOM 323 CA ARG A 23 11.003 -8.767 -2.875 1.00 0.00 C ATOM 324 C ARG A 23 12.064 -7.866 -3.516 1.00 0.00 C ATOM 325 O ARG A 23 13.049 -8.336 -4.049 1.00 0.00 O ATOM 326 CB ARG A 23 10.927 -10.108 -3.605 1.00 0.00 C ATOM 327 CG ARG A 23 10.202 -11.127 -2.724 1.00 0.00 C ATOM 328 CD ARG A 23 10.827 -12.508 -2.921 1.00 0.00 C ATOM 329 NE ARG A 23 9.802 -13.291 -3.666 1.00 0.00 N ATOM 330 CZ ARG A 23 9.850 -14.595 -3.673 1.00 0.00 C ATOM 331 NH1 ARG A 23 10.795 -15.223 -3.024 1.00 0.00 N ATOM 332 NH2 ARG A 23 8.949 -15.275 -4.327 1.00 0.00 N ATOM 0 H ARG A 23 9.125 -8.049 -2.161 1.00 0.00 H new ATOM 0 HA ARG A 23 11.282 -8.888 -1.828 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.400 -9.990 -4.552 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.930 -10.463 -3.841 1.00 0.00 H new ATOM 0 HG2 ARG A 23 10.270 -10.832 -1.677 1.00 0.00 H new ATOM 0 HG3 ARG A 23 9.143 -11.156 -2.979 1.00 0.00 H new ATOM 0 HD2 ARG A 23 11.759 -12.443 -3.482 1.00 0.00 H new ATOM 0 HD3 ARG A 23 11.062 -12.975 -1.965 1.00 0.00 H new ATOM 0 HE ARG A 23 9.061 -12.807 -4.172 1.00 0.00 H new ATOM 0 HH11 ARG A 23 11.499 -14.694 -2.509 1.00 0.00 H new ATOM 0 HH12 ARG A 23 10.829 -16.242 -3.032 1.00 0.00 H new ATOM 0 HH21 ARG A 23 8.209 -14.787 -4.832 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.985 -16.294 -4.334 1.00 0.00 H new ATOM 346 N GLY A 24 11.874 -6.575 -3.466 1.00 0.00 N ATOM 347 CA GLY A 24 12.879 -5.655 -4.071 1.00 0.00 C ATOM 348 C GLY A 24 12.234 -4.304 -4.382 1.00 0.00 C ATOM 349 O GLY A 24 12.913 -3.310 -4.550 1.00 0.00 O ATOM 0 H GLY A 24 11.070 -6.119 -3.034 1.00 0.00 H new ATOM 0 HA2 GLY A 24 13.716 -5.518 -3.387 1.00 0.00 H new ATOM 0 HA3 GLY A 24 13.282 -6.093 -4.984 1.00 0.00 H new ATOM 353 N SER A 25 10.932 -4.251 -4.466 1.00 0.00 N ATOM 354 CA SER A 25 10.264 -2.951 -4.772 1.00 0.00 C ATOM 355 C SER A 25 9.179 -2.644 -3.737 1.00 0.00 C ATOM 356 O SER A 25 8.990 -3.371 -2.783 1.00 0.00 O ATOM 357 CB SER A 25 9.643 -3.142 -6.155 1.00 0.00 C ATOM 358 OG SER A 25 10.667 -3.096 -7.141 1.00 0.00 O ATOM 0 H SER A 25 10.305 -5.045 -4.337 1.00 0.00 H new ATOM 0 HA SER A 25 10.965 -2.117 -4.747 1.00 0.00 H new ATOM 0 HB2 SER A 25 9.119 -4.097 -6.202 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.904 -2.364 -6.345 1.00 0.00 H new ATOM 0 HG SER A 25 10.272 -3.220 -8.029 1.00 0.00 H new ATOM 364 N CYS A 26 8.466 -1.567 -3.924 1.00 0.00 N ATOM 365 CA CYS A 26 7.391 -1.196 -2.959 1.00 0.00 C ATOM 366 C CYS A 26 6.125 -0.790 -3.720 1.00 0.00 C ATOM 367 O CYS A 26 6.131 0.138 -4.504 1.00 0.00 O ATOM 368 CB CYS A 26 7.952 -0.002 -2.185 1.00 0.00 C ATOM 369 SG CYS A 26 7.908 -0.354 -0.410 1.00 0.00 S ATOM 0 H CYS A 26 8.582 -0.925 -4.708 1.00 0.00 H new ATOM 0 HA CYS A 26 7.121 -2.020 -2.299 1.00 0.00 H new ATOM 0 HB2 CYS A 26 8.976 0.200 -2.501 1.00 0.00 H new ATOM 0 HB3 CYS A 26 7.368 0.892 -2.403 1.00 0.00 H new ATOM 374 N GLN A 27 5.041 -1.482 -3.500 1.00 0.00 N ATOM 375 CA GLN A 27 3.779 -1.137 -4.216 1.00 0.00 C ATOM 376 C GLN A 27 2.689 -0.740 -3.219 1.00 0.00 C ATOM 377 O GLN A 27 2.815 -0.948 -2.027 1.00 0.00 O ATOM 378 CB GLN A 27 3.386 -2.413 -4.959 1.00 0.00 C ATOM 379 CG GLN A 27 4.196 -2.523 -6.253 1.00 0.00 C ATOM 380 CD GLN A 27 3.281 -2.265 -7.452 1.00 0.00 C ATOM 381 OE1 GLN A 27 2.870 -3.188 -8.126 1.00 0.00 O ATOM 382 NE2 GLN A 27 2.944 -1.040 -7.747 1.00 0.00 N ATOM 0 H GLN A 27 4.974 -2.270 -2.856 1.00 0.00 H new ATOM 0 HA GLN A 27 3.908 -0.292 -4.892 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.568 -3.284 -4.329 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.320 -2.401 -5.185 1.00 0.00 H new ATOM 0 HG2 GLN A 27 5.014 -1.803 -6.245 1.00 0.00 H new ATOM 0 HG3 GLN A 27 4.644 -3.513 -6.331 1.00 0.00 H new ATOM 0 HE21 GLN A 27 3.290 -0.265 -7.180 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.335 -0.857 -8.544 1.00 0.00 H new ATOM 391 N CYS A 28 1.617 -0.170 -3.696 1.00 0.00 N ATOM 392 CA CYS A 28 0.513 0.240 -2.781 1.00 0.00 C ATOM 393 C CYS A 28 -0.839 -0.144 -3.388 1.00 0.00 C ATOM 394 O CYS A 28 -0.988 -0.224 -4.590 1.00 0.00 O ATOM 395 CB CYS A 28 0.637 1.761 -2.663 1.00 0.00 C ATOM 396 SG CYS A 28 2.362 2.207 -2.344 1.00 0.00 S ATOM 0 H CYS A 28 1.457 0.030 -4.683 1.00 0.00 H new ATOM 0 HA CYS A 28 0.577 -0.248 -1.808 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.292 2.236 -3.581 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.001 2.126 -1.856 1.00 0.00 H new ATOM 401 N ARG A 29 -1.826 -0.386 -2.567 1.00 0.00 N ATOM 402 CA ARG A 29 -3.163 -0.767 -3.107 1.00 0.00 C ATOM 403 C ARG A 29 -4.265 0.052 -2.430 1.00 0.00 C ATOM 404 O ARG A 29 -4.132 0.480 -1.302 1.00 0.00 O ATOM 405 CB ARG A 29 -3.316 -2.251 -2.771 1.00 0.00 C ATOM 406 CG ARG A 29 -3.521 -3.047 -4.062 1.00 0.00 C ATOM 407 CD ARG A 29 -2.409 -4.087 -4.204 1.00 0.00 C ATOM 408 NE ARG A 29 -2.113 -4.137 -5.663 1.00 0.00 N ATOM 409 CZ ARG A 29 -0.978 -4.628 -6.085 1.00 0.00 C ATOM 410 NH1 ARG A 29 -0.097 -5.076 -5.233 1.00 0.00 N ATOM 411 NH2 ARG A 29 -0.725 -4.670 -7.364 1.00 0.00 N ATOM 0 H ARG A 29 -1.765 -0.337 -1.550 1.00 0.00 H new ATOM 0 HA ARG A 29 -3.243 -0.579 -4.178 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -2.430 -2.609 -2.247 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -4.164 -2.398 -2.102 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -4.494 -3.539 -4.047 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -3.516 -2.375 -4.920 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -1.526 -3.802 -3.632 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -2.729 -5.060 -3.832 1.00 0.00 H new ATOM 0 HE ARG A 29 -2.797 -3.787 -6.334 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -0.293 -5.044 -4.232 1.00 0.00 H new ATOM 0 HH12 ARG A 29 0.787 -5.458 -5.568 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -1.412 -4.320 -8.032 1.00 0.00 H new ATOM 0 HH22 ARG A 29 0.160 -5.053 -7.696 1.00 0.00 H new ATOM 425 N ARG A 30 -5.356 0.271 -3.115 1.00 0.00 N ATOM 426 CA ARG A 30 -6.471 1.060 -2.514 1.00 0.00 C ATOM 427 C ARG A 30 -7.619 0.128 -2.118 1.00 0.00 C ATOM 428 O ARG A 30 -7.464 -1.076 -2.067 1.00 0.00 O ATOM 429 CB ARG A 30 -6.916 2.018 -3.618 1.00 0.00 C ATOM 430 CG ARG A 30 -6.426 3.432 -3.299 1.00 0.00 C ATOM 431 CD ARG A 30 -7.625 4.378 -3.192 1.00 0.00 C ATOM 432 NE ARG A 30 -8.235 4.076 -1.869 1.00 0.00 N ATOM 433 CZ ARG A 30 -7.649 4.469 -0.769 1.00 0.00 C ATOM 434 NH1 ARG A 30 -6.525 5.132 -0.825 1.00 0.00 N ATOM 435 NH2 ARG A 30 -8.189 4.200 0.388 1.00 0.00 N ATOM 0 H ARG A 30 -5.523 -0.062 -4.064 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.165 1.591 -1.613 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.517 1.692 -4.579 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.003 2.010 -3.705 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.866 3.431 -2.364 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -5.746 3.777 -4.078 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.312 5.420 -3.254 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.335 4.209 -4.002 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.114 3.560 -1.820 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -6.103 5.344 -1.729 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.070 5.438 0.035 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.067 3.684 0.433 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -7.733 4.506 1.247 1.00 0.00 H new ATOM 449 N THR A 31 -8.769 0.673 -1.837 1.00 0.00 N ATOM 450 CA THR A 31 -9.924 -0.185 -1.446 1.00 0.00 C ATOM 451 C THR A 31 -10.828 -0.434 -2.656 1.00 0.00 C ATOM 452 O THR A 31 -10.503 -0.074 -3.771 1.00 0.00 O ATOM 453 CB THR A 31 -10.668 0.613 -0.374 1.00 0.00 C ATOM 454 OG1 THR A 31 -11.190 1.802 -0.950 1.00 0.00 O ATOM 455 CG2 THR A 31 -9.703 0.973 0.758 1.00 0.00 C ATOM 0 H THR A 31 -8.960 1.675 -1.861 1.00 0.00 H new ATOM 0 HA THR A 31 -9.608 -1.161 -1.078 1.00 0.00 H new ATOM 0 HB THR A 31 -11.485 0.013 0.026 1.00 0.00 H new ATOM 0 HG1 THR A 31 -11.669 2.314 -0.265 1.00 0.00 H new ATOM 0 HG21 THR A 31 -10.234 1.542 1.522 1.00 0.00 H new ATOM 0 HG22 THR A 31 -9.302 0.060 1.199 1.00 0.00 H new ATOM 0 HG23 THR A 31 -8.885 1.574 0.361 1.00 0.00 H new ATOM 463 N SER A 32 -11.961 -1.047 -2.449 1.00 0.00 N ATOM 464 CA SER A 32 -12.881 -1.317 -3.589 1.00 0.00 C ATOM 465 C SER A 32 -13.966 -0.238 -3.661 1.00 0.00 C ATOM 466 O SER A 32 -14.714 -0.033 -2.726 1.00 0.00 O ATOM 467 CB SER A 32 -13.500 -2.681 -3.285 1.00 0.00 C ATOM 468 OG SER A 32 -12.658 -3.387 -2.385 1.00 0.00 O ATOM 0 H SER A 32 -12.289 -1.372 -1.540 1.00 0.00 H new ATOM 0 HA SER A 32 -12.363 -1.310 -4.548 1.00 0.00 H new ATOM 0 HB2 SER A 32 -14.492 -2.555 -2.851 1.00 0.00 H new ATOM 0 HB3 SER A 32 -13.626 -3.250 -4.206 1.00 0.00 H new ATOM 0 HG SER A 32 -13.052 -4.262 -2.186 1.00 0.00 H new ATOM 474 N GLY A 33 -14.056 0.452 -4.765 1.00 0.00 N ATOM 475 CA GLY A 33 -15.091 1.515 -4.895 1.00 0.00 C ATOM 476 C GLY A 33 -16.447 0.875 -5.195 1.00 0.00 C ATOM 477 O GLY A 33 -17.373 1.610 -5.502 1.00 0.00 O ATOM 478 OXT GLY A 33 -16.538 -0.338 -5.113 1.00 0.00 O ATOM 0 H GLY A 33 -13.458 0.325 -5.582 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -15.147 2.097 -3.975 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -14.819 2.206 -5.693 1.00 0.00 H new TER 482 GLY A 33