USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 173 hydrogens (22 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 NoAdj-H: A 4 DBB HB3 : A 4 DBB CB : A 1 CYS SG :(H bumps) USER MOD NoAdj-H: A 4 DBB H1 : A 4 DBB N : A 3 ILE C :(H bumps) USER MOD NoAdj-H: A 10 DAL HB3 : A 10 DAL CB : A 2 CYS SG :(H bumps) USER MOD NoAdj-H: A 10 DAL H2 : A 10 DAL N : A 9 GLY C :(H bumps) USER MOD NoAdj-H: A 10 DAL H : A 10 DAL N : A 9 GLY C :(H bumps) USER MOD NoAdj-H: A 13 DBB HB2 : A 13 DBB CB : A 18 CYS SG :(H bumps) USER MOD NoAdj-H: A 13 DBB H1 : A 13 DBB N : A 12 PRO C :(H bumps) USER MOD NoAdj-H: A 19 DBB HB2 : A 19 DBB CB : A 27 CYS SG :(H bumps) USER MOD NoAdj-H: A 19 DBB H : A 19 DBB N : A 18 CYS C :(H bumps) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 131:sc= -9.06! USER MOD Single : A 14 ASN : amide:sc= -9.37! C(o=-9.4!,f=-14!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -160:sc= 0.0018 (180deg=0) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 14.547 -8.758 -0.096 1.00 0.00 N ATOM 2 CA CYS A 1 15.530 -7.738 0.368 1.00 0.00 C ATOM 3 C CYS A 1 15.546 -6.573 -0.608 1.00 0.00 C ATOM 4 O CYS A 1 16.191 -6.634 -1.655 1.00 0.00 O ATOM 5 CB CYS A 1 16.918 -8.370 0.440 1.00 0.00 C ATOM 6 SG CYS A 1 17.918 -7.514 1.682 1.00 0.00 S ATOM 0 H1 CYS A 1 14.534 -9.556 0.570 1.00 0.00 H new ATOM 0 H2 CYS A 1 13.600 -8.331 -0.143 1.00 0.00 H new ATOM 0 H3 CYS A 1 14.820 -9.099 -1.040 1.00 0.00 H new ATOM 0 HA CYS A 1 15.246 -7.376 1.356 1.00 0.00 H new ATOM 0 HB2 CYS A 1 16.834 -9.427 0.693 1.00 0.00 H new ATOM 0 HB3 CYS A 1 17.404 -8.313 -0.534 1.00 0.00 H new ATOM 13 N CYS A 2 14.839 -5.511 -0.255 1.00 0.00 N ATOM 14 CA CYS A 2 14.782 -4.332 -1.106 1.00 0.00 C ATOM 15 C CYS A 2 16.186 -3.948 -1.560 1.00 0.00 C ATOM 16 O CYS A 2 16.582 -4.226 -2.692 1.00 0.00 O ATOM 17 CB CYS A 2 14.154 -3.169 -0.338 1.00 0.00 C ATOM 18 SG CYS A 2 14.077 -1.711 -1.407 1.00 0.00 S ATOM 0 H CYS A 2 14.300 -5.440 0.608 1.00 0.00 H new ATOM 0 HA CYS A 2 14.173 -4.557 -1.982 1.00 0.00 H new ATOM 0 HB2 CYS A 2 13.153 -3.440 -0.002 1.00 0.00 H new ATOM 0 HB3 CYS A 2 14.741 -2.949 0.554 1.00 0.00 H new ATOM 23 N ILE A 3 16.935 -3.316 -0.664 1.00 0.00 N ATOM 24 CA ILE A 3 18.299 -2.906 -0.973 1.00 0.00 C ATOM 25 C ILE A 3 19.276 -4.010 -0.591 1.00 0.00 C ATOM 26 O ILE A 3 20.244 -4.273 -1.305 1.00 0.00 O ATOM 27 CB ILE A 3 18.641 -1.627 -0.213 1.00 0.00 C ATOM 28 CG1 ILE A 3 17.495 -0.627 -0.372 1.00 0.00 C ATOM 29 CG2 ILE A 3 19.928 -1.023 -0.781 1.00 0.00 C ATOM 30 CD1 ILE A 3 16.510 -0.796 0.787 1.00 0.00 C ATOM 0 H ILE A 3 16.623 -3.077 0.277 1.00 0.00 H new ATOM 0 HA ILE A 3 18.377 -2.718 -2.044 1.00 0.00 H new ATOM 0 HB ILE A 3 18.785 -1.856 0.843 1.00 0.00 H new ATOM 0 HG12 ILE A 3 17.885 0.391 -0.387 1.00 0.00 H new ATOM 0 HG13 ILE A 3 16.986 -0.788 -1.323 1.00 0.00 H new ATOM 0 HG21 ILE A 3 20.172 -0.110 -0.238 1.00 0.00 H new ATOM 0 HG22 ILE A 3 20.744 -1.738 -0.673 1.00 0.00 H new ATOM 0 HG23 ILE A 3 19.786 -0.791 -1.836 1.00 0.00 H new ATOM 0 HD11 ILE A 3 15.692 -0.084 0.676 1.00 0.00 H new ATOM 0 HD12 ILE A 3 16.112 -1.811 0.781 1.00 0.00 H new ATOM 0 HD13 ILE A 3 17.024 -0.614 1.731 1.00 0.00 H new HETATM 42 N DBB A 4 19.012 -4.651 0.540 1.00 0.00 N HETATM 43 CA DBB A 4 19.869 -5.731 1.014 1.00 0.00 C HETATM 44 C DBB A 4 20.011 -5.698 2.534 1.00 0.00 C HETATM 45 O DBB A 4 20.923 -6.311 3.091 1.00 0.00 O HETATM 46 CB DBB A 4 19.290 -7.079 0.586 1.00 0.00 C HETATM 47 CG DBB A 4 20.387 -8.140 0.651 1.00 0.00 C HETATM 0 HG3 DBB A 4 21.201 -7.863 -0.018 1.00 0.00 H new HETATM 0 HG2 DBB A 4 20.764 -8.211 1.671 1.00 0.00 H new HETATM 0 HG1 DBB A 4 19.979 -9.104 0.347 1.00 0.00 H new HETATM 0 HB2 DBB A 4 18.891 -7.012 -0.426 1.00 0.00 H new HETATM 0 HA DBB A 4 20.857 -5.596 0.573 1.00 0.00 H new HETATM 0 H DBB A 4 18.599 -3.998 1.206 1.00 0.00 H new ATOM 54 N GLY A 5 19.109 -4.987 3.204 1.00 0.00 N ATOM 55 CA GLY A 5 19.153 -4.898 4.658 1.00 0.00 C ATOM 56 C GLY A 5 20.302 -4.007 5.118 1.00 0.00 C ATOM 57 O GLY A 5 20.764 -4.114 6.255 1.00 0.00 O ATOM 0 H GLY A 5 18.346 -4.469 2.768 1.00 0.00 H new ATOM 0 HA2 GLY A 5 18.209 -4.500 5.030 1.00 0.00 H new ATOM 0 HA3 GLY A 5 19.269 -5.895 5.083 1.00 0.00 H new ATOM 61 N GLU A 6 20.760 -3.130 4.230 1.00 0.00 N ATOM 62 CA GLU A 6 21.856 -2.229 4.562 1.00 0.00 C ATOM 63 C GLU A 6 21.548 -0.816 4.086 1.00 0.00 C ATOM 64 O GLU A 6 22.441 0.027 3.990 1.00 0.00 O ATOM 65 CB GLU A 6 23.149 -2.721 3.910 1.00 0.00 C ATOM 66 CG GLU A 6 23.581 -4.037 4.562 1.00 0.00 C ATOM 67 CD GLU A 6 24.819 -4.586 3.862 1.00 0.00 C ATOM 68 OE1 GLU A 6 25.279 -3.948 2.929 1.00 0.00 O ATOM 69 OE2 GLU A 6 25.288 -5.634 4.270 1.00 0.00 O1- ATOM 0 H GLU A 6 20.393 -3.025 3.284 1.00 0.00 H new ATOM 0 HA GLU A 6 21.978 -2.216 5.645 1.00 0.00 H new ATOM 0 HB2 GLU A 6 22.997 -2.865 2.840 1.00 0.00 H new ATOM 0 HB3 GLU A 6 23.933 -1.972 4.023 1.00 0.00 H new ATOM 0 HG2 GLU A 6 23.793 -3.876 5.619 1.00 0.00 H new ATOM 0 HG3 GLU A 6 22.770 -4.763 4.506 1.00 0.00 H new ATOM 76 N SER A 7 20.278 -0.559 3.790 1.00 0.00 N ATOM 77 CA SER A 7 19.867 0.759 3.324 1.00 0.00 C ATOM 78 C SER A 7 18.588 1.204 4.028 1.00 0.00 C ATOM 79 O SER A 7 18.011 0.458 4.820 1.00 0.00 O ATOM 80 CB SER A 7 19.639 0.732 1.813 1.00 0.00 C ATOM 81 OG SER A 7 18.278 1.028 1.539 1.00 0.00 O ATOM 0 H SER A 7 19.522 -1.240 3.864 1.00 0.00 H new ATOM 0 HA SER A 7 20.661 1.469 3.558 1.00 0.00 H new ATOM 0 HB2 SER A 7 20.287 1.459 1.323 1.00 0.00 H new ATOM 0 HB3 SER A 7 19.898 -0.248 1.412 1.00 0.00 H new ATOM 0 HG SER A 7 18.227 1.721 0.848 1.00 0.00 H new ATOM 87 N PRO A 8 18.145 2.402 3.755 1.00 0.00 N ATOM 88 CA PRO A 8 16.907 2.967 4.370 1.00 0.00 C ATOM 89 C PRO A 8 15.703 2.046 4.194 1.00 0.00 C ATOM 90 O PRO A 8 14.885 1.896 5.103 1.00 0.00 O ATOM 91 CB PRO A 8 16.690 4.283 3.616 1.00 0.00 C ATOM 92 CG PRO A 8 18.029 4.657 3.071 1.00 0.00 C ATOM 93 CD PRO A 8 18.780 3.349 2.828 1.00 0.00 C ATOM 0 HA PRO A 8 17.014 3.097 5.447 1.00 0.00 H new ATOM 0 HB2 PRO A 8 15.961 4.161 2.815 1.00 0.00 H new ATOM 0 HB3 PRO A 8 16.307 5.057 4.281 1.00 0.00 H new ATOM 0 HG2 PRO A 8 17.927 5.223 2.145 1.00 0.00 H new ATOM 0 HG3 PRO A 8 18.571 5.290 3.774 1.00 0.00 H new ATOM 0 HD2 PRO A 8 18.686 3.020 1.793 1.00 0.00 H new ATOM 0 HD3 PRO A 8 19.845 3.456 3.033 1.00 0.00 H new ATOM 101 N GLY A 9 15.601 1.435 3.021 1.00 0.00 N ATOM 102 CA GLY A 9 14.493 0.534 2.730 1.00 0.00 C ATOM 103 C GLY A 9 14.101 0.617 1.262 1.00 0.00 C ATOM 104 O GLY A 9 14.883 1.078 0.431 1.00 0.00 O ATOM 0 H GLY A 9 16.269 1.546 2.258 1.00 0.00 H new ATOM 0 HA2 GLY A 9 14.775 -0.489 2.978 1.00 0.00 H new ATOM 0 HA3 GLY A 9 13.637 0.789 3.355 1.00 0.00 H new HETATM 108 N DAL A 10 12.885 0.168 0.952 1.00 0.00 N HETATM 109 CA DAL A 10 12.384 0.193 -0.422 1.00 0.00 C HETATM 110 CB DAL A 10 12.383 -1.226 -0.998 1.00 0.00 C HETATM 111 C DAL A 10 13.243 1.096 -1.295 1.00 0.00 C HETATM 112 O DAL A 10 13.763 0.669 -2.327 1.00 0.00 O HETATM 0 HB2 DAL A 10 11.741 -1.864 -0.391 1.00 0.00 H new HETATM 0 HB1 DAL A 10 12.009 -1.203 -2.022 1.00 0.00 H new HETATM 0 HA DAL A 10 11.367 0.586 -0.410 1.00 0.00 H new ATOM 117 N ALA A 11 13.393 2.346 -0.872 1.00 0.00 N ATOM 118 CA ALA A 11 14.196 3.302 -1.619 1.00 0.00 C ATOM 119 C ALA A 11 14.010 3.100 -3.120 1.00 0.00 C ATOM 120 O ALA A 11 14.913 2.631 -3.813 1.00 0.00 O ATOM 121 CB ALA A 11 15.672 3.138 -1.251 1.00 0.00 C ATOM 0 H ALA A 11 12.971 2.718 -0.021 1.00 0.00 H new ATOM 0 HA ALA A 11 13.869 4.309 -1.361 1.00 0.00 H new ATOM 0 HB1 ALA A 11 16.269 3.856 -1.813 1.00 0.00 H new ATOM 0 HB2 ALA A 11 15.803 3.314 -0.183 1.00 0.00 H new ATOM 0 HB3 ALA A 11 15.997 2.127 -1.494 1.00 0.00 H new ATOM 127 N PRO A 12 12.860 3.459 -3.623 1.00 0.00 N ATOM 128 CA PRO A 12 12.531 3.332 -5.075 1.00 0.00 C ATOM 129 C PRO A 12 13.485 4.145 -5.947 1.00 0.00 C ATOM 130 O PRO A 12 13.605 3.904 -7.147 1.00 0.00 O ATOM 131 CB PRO A 12 11.096 3.867 -5.182 1.00 0.00 C ATOM 132 CG PRO A 12 10.862 4.652 -3.934 1.00 0.00 C ATOM 133 CD PRO A 12 11.740 4.017 -2.860 1.00 0.00 C ATOM 0 HA PRO A 12 12.626 2.305 -5.427 1.00 0.00 H new ATOM 0 HB2 PRO A 12 10.977 4.493 -6.066 1.00 0.00 H new ATOM 0 HB3 PRO A 12 10.380 3.050 -5.271 1.00 0.00 H new ATOM 0 HG2 PRO A 12 11.122 5.701 -4.079 1.00 0.00 H new ATOM 0 HG3 PRO A 12 9.811 4.621 -3.646 1.00 0.00 H new ATOM 0 HD2 PRO A 12 12.078 4.753 -2.130 1.00 0.00 H new ATOM 0 HD3 PRO A 12 11.205 3.244 -2.309 1.00 0.00 H new HETATM 141 N DBB A 13 14.164 5.102 -5.325 1.00 0.00 N HETATM 142 CA DBB A 13 15.117 5.944 -6.037 1.00 0.00 C HETATM 143 C DBB A 13 16.137 6.512 -5.059 1.00 0.00 C HETATM 144 O DBB A 13 16.847 7.469 -5.368 1.00 0.00 O HETATM 145 CB DBB A 13 15.840 5.127 -7.114 1.00 0.00 C HETATM 146 CG DBB A 13 16.227 3.761 -6.542 1.00 0.00 C HETATM 0 HG3 DBB A 13 16.887 3.899 -5.686 1.00 0.00 H new HETATM 0 HG2 DBB A 13 15.328 3.231 -6.226 1.00 0.00 H new HETATM 0 HG1 DBB A 13 16.741 3.179 -7.307 1.00 0.00 H new HETATM 0 HB3 DBB A 13 15.195 5.000 -7.984 1.00 0.00 H new HETATM 0 HA DBB A 13 14.576 6.762 -6.512 1.00 0.00 H new HETATM 0 H DBB A 13 14.251 4.973 -4.317 1.00 0.00 H new ATOM 153 N ASN A 14 16.202 5.907 -3.878 1.00 0.00 N ATOM 154 CA ASN A 14 17.139 6.347 -2.848 1.00 0.00 C ATOM 155 C ASN A 14 18.125 5.232 -2.510 1.00 0.00 C ATOM 156 O ASN A 14 18.825 5.297 -1.500 1.00 0.00 O ATOM 157 CB ASN A 14 16.369 6.751 -1.590 1.00 0.00 C ATOM 158 CG ASN A 14 17.325 7.356 -0.566 1.00 0.00 C ATOM 159 OD1 ASN A 14 18.533 7.402 -0.795 1.00 0.00 O ATOM 160 ND2 ASN A 14 16.852 7.825 0.556 1.00 0.00 N ATOM 0 H ASN A 14 15.620 5.114 -3.610 1.00 0.00 H new ATOM 0 HA ASN A 14 17.696 7.204 -3.226 1.00 0.00 H new ATOM 0 HB2 ASN A 14 15.592 7.472 -1.845 1.00 0.00 H new ATOM 0 HB3 ASN A 14 15.869 5.881 -1.164 1.00 0.00 H new ATOM 0 HD21 ASN A 14 17.484 8.231 1.246 1.00 0.00 H new ATOM 0 HD22 ASN A 14 15.850 7.786 0.743 1.00 0.00 H new ATOM 167 N ASP A 15 18.172 4.207 -3.355 1.00 0.00 N ATOM 168 CA ASP A 15 19.072 3.080 -3.125 1.00 0.00 C ATOM 169 C ASP A 15 19.905 2.784 -4.369 1.00 0.00 C ATOM 170 O ASP A 15 20.361 3.698 -5.056 1.00 0.00 O ATOM 171 CB ASP A 15 18.267 1.839 -2.738 1.00 0.00 C ATOM 172 CG ASP A 15 17.393 1.398 -3.906 1.00 0.00 C ATOM 173 OD1 ASP A 15 17.371 2.101 -4.903 1.00 0.00 O ATOM 174 OD2 ASP A 15 16.754 0.364 -3.786 1.00 0.00 O1- ATOM 0 H ASP A 15 17.603 4.132 -4.198 1.00 0.00 H new ATOM 0 HA ASP A 15 19.747 3.345 -2.311 1.00 0.00 H new ATOM 0 HB2 ASP A 15 18.942 1.032 -2.454 1.00 0.00 H new ATOM 0 HB3 ASP A 15 17.645 2.055 -1.869 1.00 0.00 H new ATOM 179 N TYR A 16 20.105 1.498 -4.647 1.00 0.00 N ATOM 180 CA TYR A 16 20.891 1.084 -5.803 1.00 0.00 C ATOM 181 C TYR A 16 20.649 2.010 -6.992 1.00 0.00 C ATOM 182 O TYR A 16 19.518 2.420 -7.255 1.00 0.00 O ATOM 183 CB TYR A 16 20.527 -0.351 -6.192 1.00 0.00 C ATOM 184 CG TYR A 16 19.090 -0.399 -6.656 1.00 0.00 C ATOM 185 CD1 TYR A 16 18.785 -0.203 -8.008 1.00 0.00 C ATOM 186 CD2 TYR A 16 18.064 -0.641 -5.735 1.00 0.00 C ATOM 187 CE1 TYR A 16 17.454 -0.248 -8.439 1.00 0.00 C ATOM 188 CE2 TYR A 16 16.733 -0.686 -6.165 1.00 0.00 C ATOM 189 CZ TYR A 16 16.427 -0.488 -7.518 1.00 0.00 C ATOM 190 OH TYR A 16 15.115 -0.532 -7.942 1.00 0.00 O ATOM 0 H TYR A 16 19.735 0.728 -4.089 1.00 0.00 H new ATOM 0 HA TYR A 16 21.946 1.137 -5.532 1.00 0.00 H new ATOM 0 HB2 TYR A 16 21.188 -0.703 -6.984 1.00 0.00 H new ATOM 0 HB3 TYR A 16 20.668 -1.017 -5.340 1.00 0.00 H new ATOM 0 HD1 TYR A 16 19.577 -0.017 -8.719 1.00 0.00 H new ATOM 0 HD2 TYR A 16 18.300 -0.793 -4.692 1.00 0.00 H new ATOM 0 HE1 TYR A 16 17.219 -0.098 -9.482 1.00 0.00 H new ATOM 0 HE2 TYR A 16 15.942 -0.873 -5.454 1.00 0.00 H new ATOM 0 HH TYR A 16 14.530 -0.709 -7.176 1.00 0.00 H new ATOM 200 N LYS A 17 21.724 2.334 -7.707 1.00 0.00 N ATOM 201 CA LYS A 17 21.625 3.211 -8.868 1.00 0.00 C ATOM 202 C LYS A 17 20.832 4.468 -8.530 1.00 0.00 C ATOM 203 O LYS A 17 20.414 5.209 -9.420 1.00 0.00 O ATOM 204 CB LYS A 17 20.947 2.469 -10.023 1.00 0.00 C ATOM 205 CG LYS A 17 21.877 1.366 -10.533 1.00 0.00 C ATOM 206 CD LYS A 17 21.199 0.610 -11.676 1.00 0.00 C ATOM 207 CE LYS A 17 22.136 -0.486 -12.186 1.00 0.00 C ATOM 208 NZ LYS A 17 21.473 -1.232 -13.293 1.00 0.00 N1+ ATOM 0 H LYS A 17 22.668 2.004 -7.504 1.00 0.00 H new ATOM 0 HA LYS A 17 22.632 3.505 -9.164 1.00 0.00 H new ATOM 0 HB2 LYS A 17 20.003 2.039 -9.689 1.00 0.00 H new ATOM 0 HB3 LYS A 17 20.713 3.164 -10.829 1.00 0.00 H new ATOM 0 HG2 LYS A 17 22.816 1.799 -10.877 1.00 0.00 H new ATOM 0 HG3 LYS A 17 22.120 0.678 -9.723 1.00 0.00 H new ATOM 0 HD2 LYS A 17 20.262 0.172 -11.332 1.00 0.00 H new ATOM 0 HD3 LYS A 17 20.951 1.297 -12.485 1.00 0.00 H new ATOM 0 HE2 LYS A 17 23.070 -0.047 -12.537 1.00 0.00 H new ATOM 0 HE3 LYS A 17 22.390 -1.168 -11.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 22.110 -1.977 -13.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 20.594 -1.663 -12.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 21.252 -0.577 -14.070 1.00 0.00 H new ATOM 222 N CYS A 18 20.633 4.702 -7.238 1.00 0.00 N ATOM 223 CA CYS A 18 19.890 5.872 -6.788 1.00 0.00 C ATOM 224 C CYS A 18 20.581 6.514 -5.588 1.00 0.00 C ATOM 225 O CYS A 18 20.298 7.658 -5.235 1.00 0.00 O ATOM 226 CB CYS A 18 18.471 5.466 -6.403 1.00 0.00 C ATOM 227 SG CYS A 18 17.310 6.033 -7.677 1.00 0.00 S ATOM 0 H CYS A 18 20.974 4.101 -6.488 1.00 0.00 H new ATOM 0 HA CYS A 18 19.854 6.596 -7.602 1.00 0.00 H new ATOM 0 HB2 CYS A 18 18.408 4.383 -6.295 1.00 0.00 H new ATOM 0 HB3 CYS A 18 18.207 5.898 -5.438 1.00 0.00 H new HETATM 232 N DBB A 19 21.486 5.766 -4.967 1.00 0.00 N HETATM 233 CA DBB A 19 22.210 6.269 -3.805 1.00 0.00 C HETATM 234 C DBB A 19 21.310 7.164 -2.959 1.00 0.00 C HETATM 235 O DBB A 19 20.122 6.885 -2.794 1.00 0.00 O HETATM 236 CB DBB A 19 22.724 5.095 -2.962 1.00 0.00 C HETATM 237 CG DBB A 19 21.702 4.743 -1.877 1.00 0.00 C HETATM 0 HG3 DBB A 19 21.545 5.607 -1.231 1.00 0.00 H new HETATM 0 HG2 DBB A 19 20.758 4.463 -2.344 1.00 0.00 H new HETATM 0 HG1 DBB A 19 22.075 3.909 -1.283 1.00 0.00 H new HETATM 0 HB3 DBB A 19 22.903 4.229 -3.600 1.00 0.00 H new HETATM 0 HA DBB A 19 23.058 6.860 -4.152 1.00 0.00 H new HETATM 0 H1 DBB A 19 21.954 5.151 -5.633 1.00 0.00 H new ATOM 244 N LYS A 20 21.882 8.236 -2.421 1.00 0.00 N ATOM 245 CA LYS A 20 21.117 9.159 -1.591 1.00 0.00 C ATOM 246 C LYS A 20 20.672 8.472 -0.304 1.00 0.00 C ATOM 247 O LYS A 20 19.733 8.915 0.356 1.00 0.00 O ATOM 248 CB LYS A 20 19.888 9.656 -2.356 1.00 0.00 C ATOM 249 CG LYS A 20 20.335 10.551 -3.513 1.00 0.00 C ATOM 250 CD LYS A 20 19.106 11.077 -4.258 1.00 0.00 C ATOM 251 CE LYS A 20 18.432 9.927 -5.008 1.00 0.00 C ATOM 252 NZ LYS A 20 17.362 10.471 -5.892 1.00 0.00 N1+ ATOM 0 H LYS A 20 22.863 8.486 -2.543 1.00 0.00 H new ATOM 0 HA LYS A 20 21.754 10.007 -1.339 1.00 0.00 H new ATOM 0 HB2 LYS A 20 19.317 8.809 -2.737 1.00 0.00 H new ATOM 0 HB3 LYS A 20 19.229 10.210 -1.687 1.00 0.00 H new ATOM 0 HG2 LYS A 20 20.927 11.384 -3.134 1.00 0.00 H new ATOM 0 HG3 LYS A 20 20.974 9.990 -4.195 1.00 0.00 H new ATOM 0 HD2 LYS A 20 18.405 11.526 -3.554 1.00 0.00 H new ATOM 0 HD3 LYS A 20 19.399 11.859 -4.958 1.00 0.00 H new ATOM 0 HE2 LYS A 20 19.168 9.384 -5.601 1.00 0.00 H new ATOM 0 HE3 LYS A 20 18.007 9.216 -4.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 16.693 9.712 -6.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 16.856 11.233 -5.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 17.789 10.848 -6.762 1.00 0.00 H new ATOM 266 N GLY A 21 21.352 7.384 0.045 1.00 0.00 N ATOM 267 CA GLY A 21 21.019 6.640 1.255 1.00 0.00 C ATOM 268 C GLY A 21 22.281 6.192 1.984 1.00 0.00 C ATOM 269 O GLY A 21 23.383 6.644 1.674 1.00 0.00 O ATOM 0 H GLY A 21 22.132 7.000 -0.489 1.00 0.00 H new ATOM 0 HA2 GLY A 21 20.415 7.263 1.915 1.00 0.00 H new ATOM 0 HA3 GLY A 21 20.415 5.770 0.997 1.00 0.00 H new ATOM 273 N ARG A 22 22.111 5.300 2.955 1.00 0.00 N ATOM 274 CA ARG A 22 23.244 4.796 3.724 1.00 0.00 C ATOM 275 C ARG A 22 23.437 3.302 3.478 1.00 0.00 C ATOM 276 O ARG A 22 22.484 2.525 3.538 1.00 0.00 O ATOM 277 CB ARG A 22 23.014 5.040 5.217 1.00 0.00 C ATOM 278 CG ARG A 22 24.180 4.452 6.017 1.00 0.00 C ATOM 279 CD ARG A 22 25.435 5.293 5.784 1.00 0.00 C ATOM 280 NE ARG A 22 26.566 4.721 6.507 1.00 0.00 N ATOM 281 CZ ARG A 22 27.736 5.349 6.559 1.00 0.00 C ATOM 282 NH1 ARG A 22 27.888 6.498 5.961 1.00 0.00 N1+ ATOM 283 NH2 ARG A 22 28.735 4.816 7.211 1.00 0.00 N ATOM 0 H ARG A 22 21.207 4.914 3.227 1.00 0.00 H new ATOM 0 HA ARG A 22 24.140 5.327 3.402 1.00 0.00 H new ATOM 0 HB2 ARG A 22 22.928 6.109 5.412 1.00 0.00 H new ATOM 0 HB3 ARG A 22 22.076 4.582 5.531 1.00 0.00 H new ATOM 0 HG2 ARG A 22 23.934 4.434 7.079 1.00 0.00 H new ATOM 0 HG3 ARG A 22 24.359 3.421 5.714 1.00 0.00 H new ATOM 0 HD2 ARG A 22 25.660 5.337 4.718 1.00 0.00 H new ATOM 0 HD3 ARG A 22 25.262 6.317 6.116 1.00 0.00 H new ATOM 0 HE ARG A 22 26.457 3.824 6.980 1.00 0.00 H new ATOM 0 HH11 ARG A 22 27.108 6.915 5.453 1.00 0.00 H new ATOM 0 HH12 ARG A 22 28.786 6.979 6.002 1.00 0.00 H new ATOM 0 HH21 ARG A 22 28.617 3.918 7.680 1.00 0.00 H new ATOM 0 HH22 ARG A 22 29.633 5.298 7.251 1.00 0.00 H new ATOM 297 N GLY A 23 24.676 2.909 3.204 1.00 0.00 N ATOM 298 CA GLY A 23 24.981 1.506 2.953 1.00 0.00 C ATOM 299 C GLY A 23 25.687 1.331 1.611 1.00 0.00 C ATOM 300 O GLY A 23 25.520 2.141 0.699 1.00 0.00 O ATOM 0 H GLY A 23 25.479 3.536 3.150 1.00 0.00 H new ATOM 0 HA2 GLY A 23 25.612 1.119 3.753 1.00 0.00 H new ATOM 0 HA3 GLY A 23 24.060 0.923 2.962 1.00 0.00 H new ATOM 304 N PRO A 24 26.465 0.290 1.482 1.00 0.00 N ATOM 305 CA PRO A 24 27.215 -0.009 0.232 1.00 0.00 C ATOM 306 C PRO A 24 26.298 -0.501 -0.884 1.00 0.00 C ATOM 307 O PRO A 24 25.215 -1.027 -0.626 1.00 0.00 O ATOM 308 CB PRO A 24 28.208 -1.092 0.657 1.00 0.00 C ATOM 309 CG PRO A 24 27.573 -1.772 1.822 1.00 0.00 C ATOM 310 CD PRO A 24 26.706 -0.722 2.521 1.00 0.00 C ATOM 0 HA PRO A 24 27.701 0.875 -0.180 1.00 0.00 H new ATOM 0 HB2 PRO A 24 28.395 -1.795 -0.155 1.00 0.00 H new ATOM 0 HB3 PRO A 24 29.170 -0.658 0.931 1.00 0.00 H new ATOM 0 HG2 PRO A 24 26.969 -2.618 1.495 1.00 0.00 H new ATOM 0 HG3 PRO A 24 28.330 -2.164 2.501 1.00 0.00 H new ATOM 0 HD2 PRO A 24 25.772 -1.152 2.883 1.00 0.00 H new ATOM 0 HD3 PRO A 24 27.216 -0.294 3.384 1.00 0.00 H new ATOM 318 N GLY A 25 26.740 -0.321 -2.121 1.00 0.00 N ATOM 319 CA GLY A 25 25.953 -0.748 -3.274 1.00 0.00 C ATOM 320 C GLY A 25 25.591 0.444 -4.153 1.00 0.00 C ATOM 321 O GLY A 25 25.800 1.596 -3.772 1.00 0.00 O ATOM 0 H GLY A 25 27.633 0.114 -2.353 1.00 0.00 H new ATOM 0 HA2 GLY A 25 26.518 -1.477 -3.856 1.00 0.00 H new ATOM 0 HA3 GLY A 25 25.044 -1.246 -2.936 1.00 0.00 H new ATOM 325 N GLY A 26 25.050 0.159 -5.335 1.00 0.00 N ATOM 326 CA GLY A 26 24.663 1.215 -6.264 1.00 0.00 C ATOM 327 C GLY A 26 24.331 2.503 -5.518 1.00 0.00 C ATOM 328 O GLY A 26 23.182 2.733 -5.140 1.00 0.00 O ATOM 0 H GLY A 26 24.871 -0.788 -5.670 1.00 0.00 H new ATOM 0 HA2 GLY A 26 25.473 1.398 -6.970 1.00 0.00 H new ATOM 0 HA3 GLY A 26 23.799 0.894 -6.846 1.00 0.00 H new ATOM 332 N CYS A 27 25.342 3.339 -5.311 1.00 0.00 N ATOM 333 CA CYS A 27 25.142 4.602 -4.610 1.00 0.00 C ATOM 334 C CYS A 27 26.111 5.663 -5.118 1.00 0.00 C ATOM 335 O CYS A 27 27.175 5.341 -5.646 1.00 0.00 O ATOM 336 CB CYS A 27 25.343 4.398 -3.106 1.00 0.00 C ATOM 337 SG CYS A 27 24.294 5.554 -2.189 1.00 0.00 S ATOM 0 H CYS A 27 26.300 3.168 -5.615 1.00 0.00 H new ATOM 0 HA CYS A 27 24.124 4.943 -4.799 1.00 0.00 H new ATOM 0 HB2 CYS A 27 25.097 3.372 -2.832 1.00 0.00 H new ATOM 0 HB3 CYS A 27 26.389 4.555 -2.844 1.00 0.00 H new ATOM 342 N TYR A 28 25.734 6.927 -4.959 1.00 0.00 N ATOM 343 CA TYR A 28 26.579 8.026 -5.408 1.00 0.00 C ATOM 344 C TYR A 28 26.303 9.281 -4.587 1.00 0.00 C ATOM 345 O TYR A 28 26.071 9.149 -3.398 1.00 0.00 O ATOM 346 CB TYR A 28 26.313 8.315 -6.887 1.00 0.00 C ATOM 347 CG TYR A 28 26.194 7.011 -7.640 1.00 0.00 C ATOM 348 CD1 TYR A 28 24.955 6.361 -7.713 1.00 0.00 C ATOM 349 CD2 TYR A 28 27.315 6.454 -8.266 1.00 0.00 C ATOM 350 CE1 TYR A 28 24.838 5.154 -8.411 1.00 0.00 C ATOM 351 CE2 TYR A 28 27.197 5.246 -8.965 1.00 0.00 C ATOM 352 CZ TYR A 28 25.959 4.596 -9.038 1.00 0.00 C ATOM 353 OH TYR A 28 25.842 3.407 -9.727 1.00 0.00 O ATOM 354 OXT TYR A 28 26.326 10.358 -5.161 1.00 0.00 O ATOM 0 H TYR A 28 24.856 7.214 -4.526 1.00 0.00 H new ATOM 0 HA TYR A 28 27.622 7.738 -5.274 1.00 0.00 H new ATOM 0 HB2 TYR A 28 25.397 8.896 -6.996 1.00 0.00 H new ATOM 0 HB3 TYR A 28 27.122 8.915 -7.303 1.00 0.00 H new ATOM 0 HD1 TYR A 28 24.090 6.792 -7.230 1.00 0.00 H new ATOM 0 HD2 TYR A 28 28.270 6.955 -8.210 1.00 0.00 H new ATOM 0 HE1 TYR A 28 23.883 4.653 -8.466 1.00 0.00 H new ATOM 0 HE2 TYR A 28 28.062 4.816 -9.448 1.00 0.00 H new ATOM 0 HH TYR A 28 26.713 3.160 -10.103 1.00 0.00 H new TER 364 TYR A 28