USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=6 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 H : 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 HB2 : 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 13 DBB H : 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 H1 : A 19 DBB N : A 18 CYS C :(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+ -111:sc= 0.022 (180deg=0) USER MOD Single : A 7 SER OG : rot -60:sc= -5.53! USER MOD Single : A 14 ASN : amide:sc= -0.691 K(o=-0.69,f=-2.4!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00394) USER MOD Single : A 20 LYS NZ :NH3+ -163:sc= -0.0269 (180deg=-0.345) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 13.329 -7.810 3.791 1.00 0.00 N ATOM 2 CA CYS A 1 14.176 -6.731 3.207 1.00 0.00 C ATOM 3 C CYS A 1 13.802 -6.527 1.742 1.00 0.00 C ATOM 4 O CYS A 1 13.486 -7.483 1.034 1.00 0.00 O ATOM 5 CB CYS A 1 15.648 -7.131 3.315 1.00 0.00 C ATOM 6 SG CYS A 1 16.689 -5.669 3.089 1.00 0.00 S ATOM 0 H1 CYS A 1 12.670 -7.398 4.482 1.00 0.00 H new ATOM 0 H2 CYS A 1 12.790 -8.276 3.034 1.00 0.00 H new ATOM 0 H3 CYS A 1 13.936 -8.509 4.265 1.00 0.00 H new ATOM 0 HA CYS A 1 14.013 -5.801 3.751 1.00 0.00 H new ATOM 0 HB2 CYS A 1 15.843 -7.582 4.288 1.00 0.00 H new ATOM 0 HB3 CYS A 1 15.888 -7.881 2.562 1.00 0.00 H new ATOM 13 N CYS A 2 13.844 -5.277 1.294 1.00 0.00 N ATOM 14 CA CYS A 2 13.513 -4.959 -0.087 1.00 0.00 C ATOM 15 C CYS A 2 14.750 -5.075 -0.973 1.00 0.00 C ATOM 16 O CYS A 2 14.697 -5.650 -2.060 1.00 0.00 O ATOM 17 CB CYS A 2 12.947 -3.540 -0.173 1.00 0.00 C ATOM 18 SG CYS A 2 14.295 -2.369 -0.469 1.00 0.00 S ATOM 0 H CYS A 2 14.103 -4.472 1.865 1.00 0.00 H new ATOM 0 HA CYS A 2 12.764 -5.669 -0.437 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.214 -3.478 -0.977 1.00 0.00 H new ATOM 0 HB3 CYS A 2 12.428 -3.287 0.752 1.00 0.00 H new ATOM 23 N ILE A 3 15.861 -4.523 -0.498 1.00 0.00 N ATOM 24 CA ILE A 3 17.108 -4.564 -1.251 1.00 0.00 C ATOM 25 C ILE A 3 18.183 -5.293 -0.454 1.00 0.00 C ATOM 26 O ILE A 3 19.354 -5.292 -0.830 1.00 0.00 O ATOM 27 CB ILE A 3 17.572 -3.139 -1.562 1.00 0.00 C ATOM 28 CG1 ILE A 3 18.532 -3.162 -2.753 1.00 0.00 C ATOM 29 CG2 ILE A 3 18.291 -2.559 -0.342 1.00 0.00 C ATOM 30 CD1 ILE A 3 18.325 -1.904 -3.598 1.00 0.00 C ATOM 0 H ILE A 3 15.923 -4.044 0.400 1.00 0.00 H new ATOM 0 HA ILE A 3 16.937 -5.100 -2.184 1.00 0.00 H new ATOM 0 HB ILE A 3 16.707 -2.521 -1.804 1.00 0.00 H new ATOM 0 HG12 ILE A 3 19.563 -3.212 -2.402 1.00 0.00 H new ATOM 0 HG13 ILE A 3 18.357 -4.052 -3.358 1.00 0.00 H new ATOM 0 HG21 ILE A 3 18.622 -1.544 -0.563 1.00 0.00 H new ATOM 0 HG22 ILE A 3 17.609 -2.541 0.508 1.00 0.00 H new ATOM 0 HG23 ILE A 3 19.155 -3.178 -0.101 1.00 0.00 H new ATOM 0 HD11 ILE A 3 19.009 -1.919 -4.447 1.00 0.00 H new ATOM 0 HD12 ILE A 3 17.297 -1.874 -3.960 1.00 0.00 H new ATOM 0 HD13 ILE A 3 18.521 -1.021 -2.990 1.00 0.00 H new HETATM 42 N DBB A 4 17.773 -5.913 0.649 1.00 0.00 N HETATM 43 CA DBB A 4 18.707 -6.644 1.499 1.00 0.00 C HETATM 44 C DBB A 4 20.121 -6.098 1.317 1.00 0.00 C HETATM 45 O DBB A 4 21.051 -6.842 1.004 1.00 0.00 O HETATM 46 CB DBB A 4 18.270 -6.539 2.973 1.00 0.00 C HETATM 47 CG DBB A 4 19.280 -5.728 3.790 1.00 0.00 C HETATM 0 HG3 DBB A 4 20.255 -6.214 3.749 1.00 0.00 H new HETATM 0 HG2 DBB A 4 19.358 -4.722 3.377 1.00 0.00 H new HETATM 0 HG1 DBB A 4 18.947 -5.670 4.826 1.00 0.00 H new HETATM 0 HB2 DBB A 4 18.171 -7.538 3.399 1.00 0.00 H new HETATM 0 HA DBB A 4 18.704 -7.695 1.210 1.00 0.00 H new HETATM 0 H1 DBB A 4 16.782 -6.156 0.653 1.00 0.00 H new ATOM 54 N GLY A 5 20.270 -4.791 1.511 1.00 0.00 N ATOM 55 CA GLY A 5 21.570 -4.148 1.362 1.00 0.00 C ATOM 56 C GLY A 5 21.881 -3.258 2.561 1.00 0.00 C ATOM 57 O GLY A 5 21.862 -3.713 3.704 1.00 0.00 O ATOM 0 H GLY A 5 19.511 -4.160 1.770 1.00 0.00 H new ATOM 0 HA2 GLY A 5 22.345 -4.907 1.257 1.00 0.00 H new ATOM 0 HA3 GLY A 5 21.582 -3.552 0.449 1.00 0.00 H new ATOM 61 N GLU A 6 22.167 -1.988 2.292 1.00 0.00 N ATOM 62 CA GLU A 6 22.481 -1.045 3.357 1.00 0.00 C ATOM 63 C GLU A 6 21.329 -0.070 3.553 1.00 0.00 C ATOM 64 O GLU A 6 21.303 0.694 4.518 1.00 0.00 O ATOM 65 CB GLU A 6 23.759 -0.276 3.013 1.00 0.00 C ATOM 66 CG GLU A 6 24.107 0.679 4.157 1.00 0.00 C ATOM 67 CD GLU A 6 24.511 -0.114 5.395 1.00 0.00 C ATOM 68 OE1 GLU A 6 24.639 -1.323 5.284 1.00 0.00 O ATOM 69 OE2 GLU A 6 24.685 0.499 6.437 1.00 0.00 O1- ATOM 0 H GLU A 6 22.188 -1.591 1.353 1.00 0.00 H new ATOM 0 HA GLU A 6 22.635 -1.600 4.283 1.00 0.00 H new ATOM 0 HB2 GLU A 6 24.580 -0.972 2.845 1.00 0.00 H new ATOM 0 HB3 GLU A 6 23.621 0.284 2.088 1.00 0.00 H new ATOM 0 HG2 GLU A 6 24.921 1.338 3.856 1.00 0.00 H new ATOM 0 HG3 GLU A 6 23.251 1.313 4.385 1.00 0.00 H new ATOM 76 N SER A 7 20.377 -0.101 2.630 1.00 0.00 N ATOM 77 CA SER A 7 19.225 0.785 2.707 1.00 0.00 C ATOM 78 C SER A 7 18.259 0.316 3.792 1.00 0.00 C ATOM 79 O SER A 7 18.216 -0.866 4.131 1.00 0.00 O ATOM 80 CB SER A 7 18.504 0.828 1.361 1.00 0.00 C ATOM 81 OG SER A 7 19.414 0.466 0.331 1.00 0.00 O ATOM 0 H SER A 7 20.380 -0.726 1.824 1.00 0.00 H new ATOM 0 HA SER A 7 19.578 1.785 2.959 1.00 0.00 H new ATOM 0 HB2 SER A 7 17.654 0.145 1.368 1.00 0.00 H new ATOM 0 HB3 SER A 7 18.109 1.827 1.179 1.00 0.00 H new ATOM 0 HG SER A 7 20.164 1.097 0.321 1.00 0.00 H new ATOM 87 N PRO A 8 17.492 1.222 4.335 1.00 0.00 N ATOM 88 CA PRO A 8 16.502 0.907 5.406 1.00 0.00 C ATOM 89 C PRO A 8 15.372 0.014 4.898 1.00 0.00 C ATOM 90 O PRO A 8 14.693 -0.651 5.682 1.00 0.00 O ATOM 91 CB PRO A 8 15.967 2.278 5.830 1.00 0.00 C ATOM 92 CG PRO A 8 16.236 3.187 4.676 1.00 0.00 C ATOM 93 CD PRO A 8 17.485 2.648 3.981 1.00 0.00 C ATOM 0 HA PRO A 8 16.955 0.353 6.228 1.00 0.00 H new ATOM 0 HB2 PRO A 8 14.901 2.231 6.052 1.00 0.00 H new ATOM 0 HB3 PRO A 8 16.466 2.632 6.732 1.00 0.00 H new ATOM 0 HG2 PRO A 8 15.388 3.205 3.991 1.00 0.00 H new ATOM 0 HG3 PRO A 8 16.393 4.210 5.017 1.00 0.00 H new ATOM 0 HD2 PRO A 8 17.437 2.792 2.902 1.00 0.00 H new ATOM 0 HD3 PRO A 8 18.386 3.152 4.330 1.00 0.00 H new ATOM 101 N GLY A 9 15.178 0.004 3.585 1.00 0.00 N ATOM 102 CA GLY A 9 14.128 -0.809 2.981 1.00 0.00 C ATOM 103 C GLY A 9 13.876 -0.380 1.540 1.00 0.00 C ATOM 104 O GLY A 9 14.708 0.291 0.931 1.00 0.00 O ATOM 0 H GLY A 9 15.730 0.546 2.921 1.00 0.00 H new ATOM 0 HA2 GLY A 9 14.414 -1.860 3.008 1.00 0.00 H new ATOM 0 HA3 GLY A 9 13.209 -0.714 3.560 1.00 0.00 H new HETATM 108 N DAL A 10 12.727 -0.774 1.000 1.00 0.00 N HETATM 109 CA DAL A 10 12.380 -0.423 -0.372 1.00 0.00 C HETATM 110 CB DAL A 10 13.328 -1.121 -1.350 1.00 0.00 C HETATM 111 C DAL A 10 12.457 1.086 -0.575 1.00 0.00 C HETATM 112 O DAL A 10 11.435 1.771 -0.599 1.00 0.00 O HETATM 0 HB1 DAL A 10 13.060 -0.852 -2.372 1.00 0.00 H new HETATM 0 HA DAL A 10 11.359 -0.753 -0.562 1.00 0.00 H new ATOM 117 N ALA A 11 13.674 1.598 -0.725 1.00 0.00 N ATOM 118 CA ALA A 11 13.867 3.025 -0.927 1.00 0.00 C ATOM 119 C ALA A 11 14.394 3.293 -2.331 1.00 0.00 C ATOM 120 O ALA A 11 15.581 3.561 -2.519 1.00 0.00 O ATOM 121 CB ALA A 11 14.852 3.572 0.107 1.00 0.00 C ATOM 0 H ALA A 11 14.534 1.049 -0.710 1.00 0.00 H new ATOM 0 HA ALA A 11 12.907 3.527 -0.808 1.00 0.00 H new ATOM 0 HB1 ALA A 11 14.990 4.641 -0.052 1.00 0.00 H new ATOM 0 HB2 ALA A 11 14.459 3.402 1.109 1.00 0.00 H new ATOM 0 HB3 ALA A 11 15.810 3.063 0.002 1.00 0.00 H new ATOM 127 N PRO A 12 13.533 3.230 -3.312 1.00 0.00 N ATOM 128 CA PRO A 12 13.915 3.474 -4.733 1.00 0.00 C ATOM 129 C PRO A 12 14.505 4.868 -4.924 1.00 0.00 C ATOM 130 O PRO A 12 14.084 5.827 -4.277 1.00 0.00 O ATOM 131 CB PRO A 12 12.598 3.316 -5.507 1.00 0.00 C ATOM 132 CG PRO A 12 11.510 3.415 -4.487 1.00 0.00 C ATOM 133 CD PRO A 12 12.108 2.916 -3.173 1.00 0.00 C ATOM 0 HA PRO A 12 14.688 2.786 -5.077 1.00 0.00 H new ATOM 0 HB2 PRO A 12 12.495 4.092 -6.265 1.00 0.00 H new ATOM 0 HB3 PRO A 12 12.562 2.358 -6.025 1.00 0.00 H new ATOM 0 HG2 PRO A 12 11.161 4.443 -4.390 1.00 0.00 H new ATOM 0 HG3 PRO A 12 10.649 2.812 -4.776 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.667 3.420 -2.313 1.00 0.00 H new ATOM 0 HD3 PRO A 12 11.943 1.847 -3.036 1.00 0.00 H new HETATM 141 N DBB A 13 15.500 4.967 -5.798 1.00 0.00 N HETATM 142 CA DBB A 13 16.160 6.245 -6.044 1.00 0.00 C HETATM 143 C DBB A 13 16.985 6.634 -4.817 1.00 0.00 C HETATM 144 O DBB A 13 17.683 7.647 -4.811 1.00 0.00 O HETATM 145 CB DBB A 13 17.051 6.138 -7.289 1.00 0.00 C HETATM 146 CG DBB A 13 17.627 4.723 -7.377 1.00 0.00 C HETATM 0 HG3 DBB A 13 18.219 4.515 -6.486 1.00 0.00 H new HETATM 0 HG2 DBB A 13 16.812 4.002 -7.448 1.00 0.00 H new HETATM 0 HG1 DBB A 13 18.261 4.642 -8.260 1.00 0.00 H new HETATM 0 HB3 DBB A 13 16.473 6.364 -8.185 1.00 0.00 H new HETATM 0 HA DBB A 13 15.413 7.018 -6.223 1.00 0.00 H new ATOM 153 N ASN A 14 16.878 5.816 -3.773 1.00 0.00 N ATOM 154 CA ASN A 14 17.598 6.062 -2.528 1.00 0.00 C ATOM 155 C ASN A 14 18.551 4.912 -2.224 1.00 0.00 C ATOM 156 O ASN A 14 19.181 4.880 -1.168 1.00 0.00 O ATOM 157 CB ASN A 14 16.603 6.217 -1.375 1.00 0.00 C ATOM 158 CG ASN A 14 17.317 6.742 -0.134 1.00 0.00 C ATOM 159 OD1 ASN A 14 18.254 7.533 -0.243 1.00 0.00 O ATOM 160 ND2 ASN A 14 16.926 6.350 1.050 1.00 0.00 N ATOM 0 H ASN A 14 16.299 4.976 -3.765 1.00 0.00 H new ATOM 0 HA ASN A 14 18.176 6.979 -2.639 1.00 0.00 H new ATOM 0 HB2 ASN A 14 15.805 6.902 -1.662 1.00 0.00 H new ATOM 0 HB3 ASN A 14 16.135 5.257 -1.156 1.00 0.00 H new ATOM 0 HD21 ASN A 14 17.397 6.700 1.884 1.00 0.00 H new ATOM 0 HD22 ASN A 14 16.150 5.695 1.140 1.00 0.00 H new ATOM 167 N ASP A 15 18.646 3.963 -3.149 1.00 0.00 N ATOM 168 CA ASP A 15 19.520 2.811 -2.956 1.00 0.00 C ATOM 169 C ASP A 15 20.189 2.401 -4.265 1.00 0.00 C ATOM 170 O ASP A 15 21.269 2.890 -4.600 1.00 0.00 O ATOM 171 CB ASP A 15 18.711 1.637 -2.405 1.00 0.00 C ATOM 172 CG ASP A 15 19.619 0.432 -2.191 1.00 0.00 C ATOM 173 OD1 ASP A 15 20.773 0.509 -2.578 1.00 0.00 O ATOM 174 OD2 ASP A 15 19.147 -0.550 -1.642 1.00 0.00 O1- ATOM 0 H ASP A 15 18.134 3.967 -4.031 1.00 0.00 H new ATOM 0 HA ASP A 15 20.298 3.090 -2.246 1.00 0.00 H new ATOM 0 HB2 ASP A 15 18.240 1.919 -1.463 1.00 0.00 H new ATOM 0 HB3 ASP A 15 17.910 1.380 -3.098 1.00 0.00 H new ATOM 179 N TYR A 16 19.546 1.496 -4.994 1.00 0.00 N ATOM 180 CA TYR A 16 20.089 1.020 -6.259 1.00 0.00 C ATOM 181 C TYR A 16 19.809 2.016 -7.377 1.00 0.00 C ATOM 182 O TYR A 16 18.678 2.467 -7.548 1.00 0.00 O ATOM 183 CB TYR A 16 19.463 -0.327 -6.619 1.00 0.00 C ATOM 184 CG TYR A 16 20.242 -0.959 -7.748 1.00 0.00 C ATOM 185 CD1 TYR A 16 21.148 -1.992 -7.481 1.00 0.00 C ATOM 186 CD2 TYR A 16 20.058 -0.511 -9.063 1.00 0.00 C ATOM 187 CE1 TYR A 16 21.869 -2.578 -8.527 1.00 0.00 C ATOM 188 CE2 TYR A 16 20.779 -1.098 -10.110 1.00 0.00 C ATOM 189 CZ TYR A 16 21.685 -2.132 -9.842 1.00 0.00 C ATOM 190 OH TYR A 16 22.396 -2.710 -10.874 1.00 0.00 O ATOM 0 H TYR A 16 18.653 1.079 -4.732 1.00 0.00 H new ATOM 0 HA TYR A 16 21.167 0.909 -6.146 1.00 0.00 H new ATOM 0 HB2 TYR A 16 19.464 -0.984 -5.750 1.00 0.00 H new ATOM 0 HB3 TYR A 16 18.423 -0.189 -6.913 1.00 0.00 H new ATOM 0 HD1 TYR A 16 21.290 -2.337 -6.467 1.00 0.00 H new ATOM 0 HD2 TYR A 16 19.360 0.287 -9.269 1.00 0.00 H new ATOM 0 HE1 TYR A 16 22.568 -3.375 -8.320 1.00 0.00 H new ATOM 0 HE2 TYR A 16 20.637 -0.754 -11.124 1.00 0.00 H new ATOM 0 HH TYR A 16 22.148 -2.284 -11.721 1.00 0.00 H new ATOM 200 N LYS A 17 20.842 2.344 -8.142 1.00 0.00 N ATOM 201 CA LYS A 17 20.696 3.280 -9.249 1.00 0.00 C ATOM 202 C LYS A 17 20.672 4.721 -8.744 1.00 0.00 C ATOM 203 O LYS A 17 20.539 5.661 -9.528 1.00 0.00 O ATOM 204 CB LYS A 17 19.402 2.979 -10.011 1.00 0.00 C ATOM 205 CG LYS A 17 19.661 3.080 -11.515 1.00 0.00 C ATOM 206 CD LYS A 17 18.417 2.628 -12.281 1.00 0.00 C ATOM 207 CE LYS A 17 18.645 2.809 -13.783 1.00 0.00 C ATOM 208 NZ LYS A 17 19.509 1.705 -14.291 1.00 0.00 N1+ ATOM 0 H LYS A 17 21.786 1.978 -8.017 1.00 0.00 H new ATOM 0 HA LYS A 17 21.551 3.162 -9.915 1.00 0.00 H new ATOM 0 HB2 LYS A 17 19.043 1.981 -9.759 1.00 0.00 H new ATOM 0 HB3 LYS A 17 18.622 3.682 -9.717 1.00 0.00 H new ATOM 0 HG2 LYS A 17 19.913 4.106 -11.783 1.00 0.00 H new ATOM 0 HG3 LYS A 17 20.515 2.460 -11.790 1.00 0.00 H new ATOM 0 HD2 LYS A 17 18.201 1.583 -12.059 1.00 0.00 H new ATOM 0 HD3 LYS A 17 17.551 3.207 -11.962 1.00 0.00 H new ATOM 0 HE2 LYS A 17 17.690 2.810 -14.309 1.00 0.00 H new ATOM 0 HE3 LYS A 17 19.116 3.773 -13.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 19.637 1.808 -15.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 20.436 1.745 -13.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 19.058 0.790 -14.089 1.00 0.00 H new ATOM 222 N CYS A 18 20.814 4.891 -7.433 1.00 0.00 N ATOM 223 CA CYS A 18 20.823 6.225 -6.842 1.00 0.00 C ATOM 224 C CYS A 18 21.982 6.362 -5.862 1.00 0.00 C ATOM 225 O CYS A 18 22.074 5.615 -4.889 1.00 0.00 O ATOM 226 CB CYS A 18 19.502 6.499 -6.113 1.00 0.00 C ATOM 227 SG CYS A 18 18.370 7.379 -7.223 1.00 0.00 S ATOM 0 H CYS A 18 20.924 4.129 -6.764 1.00 0.00 H new ATOM 0 HA CYS A 18 20.944 6.952 -7.645 1.00 0.00 H new ATOM 0 HB2 CYS A 18 19.053 5.561 -5.787 1.00 0.00 H new ATOM 0 HB3 CYS A 18 19.685 7.093 -5.217 1.00 0.00 H new HETATM 232 N DBB A 19 22.862 7.323 -6.122 1.00 0.00 N HETATM 233 CA DBB A 19 24.010 7.545 -5.249 1.00 0.00 C HETATM 234 C DBB A 19 23.539 8.000 -3.871 1.00 0.00 C HETATM 235 O DBB A 19 24.335 8.137 -2.941 1.00 0.00 O HETATM 236 CB DBB A 19 24.830 6.257 -5.125 1.00 0.00 C HETATM 237 CG DBB A 19 25.773 6.352 -3.924 1.00 0.00 C HETATM 0 HG3 DBB A 19 26.449 7.196 -4.058 1.00 0.00 H new HETATM 0 HG2 DBB A 19 25.190 6.495 -3.014 1.00 0.00 H new HETATM 0 HG1 DBB A 19 26.352 5.432 -3.843 1.00 0.00 H new HETATM 0 HB3 DBB A 19 24.164 5.402 -5.009 1.00 0.00 H new HETATM 0 HA DBB A 19 24.638 8.324 -5.682 1.00 0.00 H new ATOM 244 N LYS A 20 22.239 8.241 -3.749 1.00 0.00 N ATOM 245 CA LYS A 20 21.670 8.685 -2.482 1.00 0.00 C ATOM 246 C LYS A 20 21.824 7.610 -1.413 1.00 0.00 C ATOM 247 O LYS A 20 22.186 7.898 -0.272 1.00 0.00 O ATOM 248 CB LYS A 20 20.187 9.025 -2.663 1.00 0.00 C ATOM 249 CG LYS A 20 20.053 10.262 -3.553 1.00 0.00 C ATOM 250 CD LYS A 20 18.572 10.589 -3.758 1.00 0.00 C ATOM 251 CE LYS A 20 18.440 11.775 -4.716 1.00 0.00 C ATOM 252 NZ LYS A 20 19.003 12.996 -4.073 1.00 0.00 N1+ ATOM 0 H LYS A 20 21.563 8.137 -4.506 1.00 0.00 H new ATOM 0 HA LYS A 20 22.209 9.576 -2.159 1.00 0.00 H new ATOM 0 HB2 LYS A 20 19.662 8.182 -3.112 1.00 0.00 H new ATOM 0 HB3 LYS A 20 19.724 9.209 -1.694 1.00 0.00 H new ATOM 0 HG2 LYS A 20 20.563 11.109 -3.094 1.00 0.00 H new ATOM 0 HG3 LYS A 20 20.533 10.084 -4.515 1.00 0.00 H new ATOM 0 HD2 LYS A 20 18.049 9.722 -4.162 1.00 0.00 H new ATOM 0 HD3 LYS A 20 18.105 10.826 -2.802 1.00 0.00 H new ATOM 0 HE2 LYS A 20 18.967 11.565 -5.647 1.00 0.00 H new ATOM 0 HE3 LYS A 20 17.393 11.935 -4.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 18.666 13.841 -4.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 18.695 13.039 -3.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 20.042 12.961 -4.112 1.00 0.00 H new ATOM 266 N GLY A 21 21.546 6.376 -1.796 1.00 0.00 N ATOM 267 CA GLY A 21 21.651 5.252 -0.872 1.00 0.00 C ATOM 268 C GLY A 21 23.102 4.984 -0.490 1.00 0.00 C ATOM 269 O GLY A 21 23.413 4.733 0.674 1.00 0.00 O ATOM 0 H GLY A 21 21.246 6.124 -2.738 1.00 0.00 H new ATOM 0 HA2 GLY A 21 21.069 5.461 0.026 1.00 0.00 H new ATOM 0 HA3 GLY A 21 21.222 4.361 -1.330 1.00 0.00 H new ATOM 273 N ARG A 22 23.988 5.036 -1.480 1.00 0.00 N ATOM 274 CA ARG A 22 25.405 4.792 -1.236 1.00 0.00 C ATOM 275 C ARG A 22 25.611 3.438 -0.568 1.00 0.00 C ATOM 276 O ARG A 22 25.806 3.355 0.645 1.00 0.00 O ATOM 277 CB ARG A 22 25.978 5.895 -0.352 1.00 0.00 C ATOM 278 CG ARG A 22 27.482 5.682 -0.178 1.00 0.00 C ATOM 279 CD ARG A 22 28.055 6.783 0.715 1.00 0.00 C ATOM 280 NE ARG A 22 29.510 6.696 0.754 1.00 0.00 N ATOM 281 CZ ARG A 22 30.230 7.567 1.452 1.00 0.00 C ATOM 282 NH1 ARG A 22 29.637 8.521 2.118 1.00 0.00 N1+ ATOM 283 NH2 ARG A 22 31.532 7.468 1.472 1.00 0.00 N ATOM 0 H ARG A 22 23.752 5.243 -2.451 1.00 0.00 H new ATOM 0 HA ARG A 22 25.924 4.790 -2.194 1.00 0.00 H new ATOM 0 HB2 ARG A 22 25.788 6.870 -0.800 1.00 0.00 H new ATOM 0 HB3 ARG A 22 25.485 5.889 0.620 1.00 0.00 H new ATOM 0 HG2 ARG A 22 27.672 4.704 0.265 1.00 0.00 H new ATOM 0 HG3 ARG A 22 27.976 5.694 -1.149 1.00 0.00 H new ATOM 0 HD2 ARG A 22 27.752 7.760 0.339 1.00 0.00 H new ATOM 0 HD3 ARG A 22 27.651 6.690 1.723 1.00 0.00 H new ATOM 0 HE ARG A 22 29.982 5.954 0.237 1.00 0.00 H new ATOM 0 HH11 ARG A 22 28.620 8.598 2.103 1.00 0.00 H new ATOM 0 HH12 ARG A 22 30.191 9.189 2.654 1.00 0.00 H new ATOM 0 HH21 ARG A 22 31.995 6.722 0.952 1.00 0.00 H new ATOM 0 HH22 ARG A 22 32.086 8.136 2.008 1.00 0.00 H new ATOM 297 N GLY A 23 25.569 2.384 -1.371 1.00 0.00 N ATOM 298 CA GLY A 23 25.754 1.033 -0.859 1.00 0.00 C ATOM 299 C GLY A 23 26.917 0.338 -1.559 1.00 0.00 C ATOM 300 O GLY A 23 27.748 0.986 -2.199 1.00 0.00 O ATOM 0 H GLY A 23 25.409 2.438 -2.377 1.00 0.00 H new ATOM 0 HA2 GLY A 23 25.940 1.069 0.214 1.00 0.00 H new ATOM 0 HA3 GLY A 23 24.840 0.457 -1.005 1.00 0.00 H new ATOM 304 N PRO A 24 26.987 -0.961 -1.447 1.00 0.00 N ATOM 305 CA PRO A 24 28.069 -1.772 -2.079 1.00 0.00 C ATOM 306 C PRO A 24 28.002 -1.735 -3.603 1.00 0.00 C ATOM 307 O PRO A 24 28.993 -1.994 -4.285 1.00 0.00 O ATOM 308 CB PRO A 24 27.819 -3.191 -1.558 1.00 0.00 C ATOM 309 CG PRO A 24 26.385 -3.218 -1.144 1.00 0.00 C ATOM 310 CD PRO A 24 26.034 -1.798 -0.705 1.00 0.00 C ATOM 0 HA PRO A 24 29.059 -1.391 -1.829 1.00 0.00 H new ATOM 0 HB2 PRO A 24 28.018 -3.933 -2.331 1.00 0.00 H new ATOM 0 HB3 PRO A 24 28.474 -3.422 -0.718 1.00 0.00 H new ATOM 0 HG2 PRO A 24 25.749 -3.537 -1.969 1.00 0.00 H new ATOM 0 HG3 PRO A 24 26.230 -3.926 -0.330 1.00 0.00 H new ATOM 0 HD2 PRO A 24 25.003 -1.546 -0.951 1.00 0.00 H new ATOM 0 HD3 PRO A 24 26.144 -1.673 0.372 1.00 0.00 H new ATOM 318 N GLY A 25 26.826 -1.410 -4.130 1.00 0.00 N ATOM 319 CA GLY A 25 26.639 -1.341 -5.574 1.00 0.00 C ATOM 320 C GLY A 25 25.526 -0.363 -5.930 1.00 0.00 C ATOM 321 O GLY A 25 25.217 0.547 -5.159 1.00 0.00 O ATOM 0 H GLY A 25 25.993 -1.192 -3.583 1.00 0.00 H new ATOM 0 HA2 GLY A 25 27.569 -1.030 -6.051 1.00 0.00 H new ATOM 0 HA3 GLY A 25 26.397 -2.331 -5.962 1.00 0.00 H new ATOM 325 N GLY A 26 24.928 -0.553 -7.101 1.00 0.00 N ATOM 326 CA GLY A 26 23.851 0.323 -7.546 1.00 0.00 C ATOM 327 C GLY A 26 24.351 1.753 -7.721 1.00 0.00 C ATOM 328 O GLY A 26 25.375 1.989 -8.361 1.00 0.00 O ATOM 0 H GLY A 26 25.168 -1.299 -7.754 1.00 0.00 H new ATOM 0 HA2 GLY A 26 23.445 -0.043 -8.489 1.00 0.00 H new ATOM 0 HA3 GLY A 26 23.038 0.304 -6.820 1.00 0.00 H new ATOM 332 N CYS A 27 23.623 2.703 -7.143 1.00 0.00 N ATOM 333 CA CYS A 27 24.004 4.108 -7.241 1.00 0.00 C ATOM 334 C CYS A 27 23.768 4.634 -8.653 1.00 0.00 C ATOM 335 O CYS A 27 24.050 3.949 -9.636 1.00 0.00 O ATOM 336 CB CYS A 27 25.477 4.277 -6.871 1.00 0.00 C ATOM 337 SG CYS A 27 25.837 6.032 -6.614 1.00 0.00 S ATOM 0 H CYS A 27 22.773 2.528 -6.606 1.00 0.00 H new ATOM 0 HA CYS A 27 23.387 4.679 -6.547 1.00 0.00 H new ATOM 0 HB2 CYS A 27 25.703 3.712 -5.967 1.00 0.00 H new ATOM 0 HB3 CYS A 27 26.110 3.877 -7.663 1.00 0.00 H new ATOM 342 N TYR A 28 23.247 5.854 -8.742 1.00 0.00 N ATOM 343 CA TYR A 28 22.970 6.473 -10.036 1.00 0.00 C ATOM 344 C TYR A 28 22.813 5.411 -11.121 1.00 0.00 C ATOM 345 O TYR A 28 23.746 5.234 -11.887 1.00 0.00 O ATOM 346 CB TYR A 28 24.102 7.428 -10.419 1.00 0.00 C ATOM 347 CG TYR A 28 24.168 8.561 -9.423 1.00 0.00 C ATOM 348 CD1 TYR A 28 25.157 8.567 -8.433 1.00 0.00 C ATOM 349 CD2 TYR A 28 23.240 9.609 -9.492 1.00 0.00 C ATOM 350 CE1 TYR A 28 25.221 9.618 -7.512 1.00 0.00 C ATOM 351 CE2 TYR A 28 23.302 10.660 -8.570 1.00 0.00 C ATOM 352 CZ TYR A 28 24.294 10.665 -7.580 1.00 0.00 C ATOM 353 OH TYR A 28 24.355 11.702 -6.671 1.00 0.00 O ATOM 354 OXT TYR A 28 21.764 4.790 -11.169 1.00 0.00 O ATOM 0 H TYR A 28 23.008 6.433 -7.937 1.00 0.00 H new ATOM 0 HA TYR A 28 22.038 7.031 -9.951 1.00 0.00 H new ATOM 0 HB2 TYR A 28 25.051 6.893 -10.440 1.00 0.00 H new ATOM 0 HB3 TYR A 28 23.936 7.821 -11.422 1.00 0.00 H new ATOM 0 HD1 TYR A 28 25.872 7.759 -8.380 1.00 0.00 H new ATOM 0 HD2 TYR A 28 22.477 9.606 -10.257 1.00 0.00 H new ATOM 0 HE1 TYR A 28 25.985 9.622 -6.749 1.00 0.00 H new ATOM 0 HE2 TYR A 28 22.586 11.467 -8.621 1.00 0.00 H new ATOM 0 HH TYR A 28 23.640 12.345 -6.860 1.00 0.00 H new TER 364 TYR A 28