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 H : A 4 DBB N : A 3 ILE C :(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 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 -83:sc= -3.44! USER MOD Single : A 14 ASN : amide:sc= -6.82! C(o=-6.8!,f=-16!) USER MOD Single : A 16 TYR OH : rot 165:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -164:sc= -0.0232 (180deg=-0.275) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 13.728 -9.097 0.121 1.00 0.00 N ATOM 2 CA CYS A 1 14.437 -7.854 0.532 1.00 0.00 C ATOM 3 C CYS A 1 14.222 -6.773 -0.521 1.00 0.00 C ATOM 4 O CYS A 1 14.266 -7.045 -1.720 1.00 0.00 O ATOM 5 CB CYS A 1 15.931 -8.145 0.671 1.00 0.00 C ATOM 6 SG CYS A 1 16.692 -6.902 1.735 1.00 0.00 S ATOM 0 H1 CYS A 1 13.875 -9.834 0.840 1.00 0.00 H new ATOM 0 H2 CYS A 1 12.711 -8.902 0.028 1.00 0.00 H new ATOM 0 H3 CYS A 1 14.102 -9.424 -0.792 1.00 0.00 H new ATOM 0 HA CYS A 1 14.044 -7.509 1.488 1.00 0.00 H new ATOM 0 HB2 CYS A 1 16.081 -9.139 1.091 1.00 0.00 H new ATOM 0 HB3 CYS A 1 16.406 -8.139 -0.310 1.00 0.00 H new ATOM 13 N CYS A 2 14.002 -5.544 -0.066 1.00 0.00 N ATOM 14 CA CYS A 2 13.793 -4.430 -0.985 1.00 0.00 C ATOM 15 C CYS A 2 15.074 -4.143 -1.755 1.00 0.00 C ATOM 16 O CYS A 2 15.060 -3.985 -2.976 1.00 0.00 O ATOM 17 CB CYS A 2 13.368 -3.182 -0.210 1.00 0.00 C ATOM 18 SG CYS A 2 11.704 -2.690 -0.724 1.00 0.00 S ATOM 0 H CYS A 2 13.964 -5.295 0.922 1.00 0.00 H new ATOM 0 HA CYS A 2 13.005 -4.699 -1.688 1.00 0.00 H new ATOM 0 HB2 CYS A 2 13.385 -3.383 0.861 1.00 0.00 H new ATOM 0 HB3 CYS A 2 14.072 -2.370 -0.393 1.00 0.00 H new ATOM 23 N ILE A 3 16.185 -4.087 -1.028 1.00 0.00 N ATOM 24 CA ILE A 3 17.481 -3.827 -1.640 1.00 0.00 C ATOM 25 C ILE A 3 18.501 -4.861 -1.173 1.00 0.00 C ATOM 26 O ILE A 3 19.681 -4.781 -1.515 1.00 0.00 O ATOM 27 CB ILE A 3 17.972 -2.432 -1.255 1.00 0.00 C ATOM 28 CG1 ILE A 3 18.149 -2.359 0.263 1.00 0.00 C ATOM 29 CG2 ILE A 3 16.949 -1.386 -1.697 1.00 0.00 C ATOM 30 CD1 ILE A 3 18.823 -1.038 0.635 1.00 0.00 C ATOM 0 H ILE A 3 16.213 -4.218 -0.017 1.00 0.00 H new ATOM 0 HA ILE A 3 17.370 -3.890 -2.723 1.00 0.00 H new ATOM 0 HB ILE A 3 18.925 -2.235 -1.746 1.00 0.00 H new ATOM 0 HG12 ILE A 3 17.180 -2.437 0.757 1.00 0.00 H new ATOM 0 HG13 ILE A 3 18.752 -3.198 0.610 1.00 0.00 H new ATOM 0 HG21 ILE A 3 17.302 -0.392 -1.421 1.00 0.00 H new ATOM 0 HG22 ILE A 3 16.820 -1.438 -2.778 1.00 0.00 H new ATOM 0 HG23 ILE A 3 15.995 -1.581 -1.208 1.00 0.00 H new ATOM 0 HD11 ILE A 3 18.949 -0.986 1.716 1.00 0.00 H new ATOM 0 HD12 ILE A 3 19.799 -0.979 0.153 1.00 0.00 H new ATOM 0 HD13 ILE A 3 18.202 -0.206 0.302 1.00 0.00 H new HETATM 42 N DBB A 4 18.043 -5.822 -0.377 1.00 0.00 N HETATM 43 CA DBB A 4 18.938 -6.853 0.140 1.00 0.00 C HETATM 44 C DBB A 4 20.321 -6.254 0.350 1.00 0.00 C HETATM 45 O DBB A 4 21.337 -6.838 -0.026 1.00 0.00 O HETATM 46 CB DBB A 4 18.403 -7.420 1.470 1.00 0.00 C HETATM 47 CG DBB A 4 19.187 -6.866 2.666 1.00 0.00 C HETATM 0 HG3 DBB A 4 20.238 -7.139 2.570 1.00 0.00 H new HETATM 0 HG2 DBB A 4 19.095 -5.780 2.690 1.00 0.00 H new HETATM 0 HG1 DBB A 4 18.786 -7.284 3.589 1.00 0.00 H new HETATM 0 HB2 DBB A 4 18.473 -8.508 1.459 1.00 0.00 H new HETATM 0 HA DBB A 4 18.995 -7.669 -0.581 1.00 0.00 H new HETATM 0 H1 DBB A 4 17.069 -6.047 -0.578 1.00 0.00 H new ATOM 54 N GLY A 5 20.337 -5.077 0.959 1.00 0.00 N ATOM 55 CA GLY A 5 21.587 -4.377 1.228 1.00 0.00 C ATOM 56 C GLY A 5 21.619 -3.857 2.661 1.00 0.00 C ATOM 57 O GLY A 5 21.394 -4.609 3.609 1.00 0.00 O ATOM 0 H GLY A 5 19.501 -4.587 1.276 1.00 0.00 H new ATOM 0 HA2 GLY A 5 22.429 -5.049 1.062 1.00 0.00 H new ATOM 0 HA3 GLY A 5 21.701 -3.546 0.532 1.00 0.00 H new ATOM 61 N GLU A 6 21.906 -2.568 2.811 1.00 0.00 N ATOM 62 CA GLU A 6 21.968 -1.960 4.136 1.00 0.00 C ATOM 63 C GLU A 6 21.304 -0.584 4.135 1.00 0.00 C ATOM 64 O GLU A 6 21.426 0.172 5.099 1.00 0.00 O ATOM 65 CB GLU A 6 23.427 -1.825 4.575 1.00 0.00 C ATOM 66 CG GLU A 6 24.022 -3.217 4.804 1.00 0.00 C ATOM 67 CD GLU A 6 25.499 -3.099 5.159 1.00 0.00 C ATOM 68 OE1 GLU A 6 25.982 -1.982 5.238 1.00 0.00 O ATOM 69 OE2 GLU A 6 26.127 -4.129 5.344 1.00 0.00 O1- ATOM 0 H GLU A 6 22.098 -1.929 2.040 1.00 0.00 H new ATOM 0 HA GLU A 6 21.432 -2.603 4.834 1.00 0.00 H new ATOM 0 HB2 GLU A 6 23.999 -1.294 3.814 1.00 0.00 H new ATOM 0 HB3 GLU A 6 23.490 -1.236 5.490 1.00 0.00 H new ATOM 0 HG2 GLU A 6 23.486 -3.723 5.607 1.00 0.00 H new ATOM 0 HG3 GLU A 6 23.902 -3.825 3.907 1.00 0.00 H new ATOM 76 N SER A 7 20.605 -0.265 3.049 1.00 0.00 N ATOM 77 CA SER A 7 19.931 1.026 2.943 1.00 0.00 C ATOM 78 C SER A 7 18.538 0.954 3.564 1.00 0.00 C ATOM 79 O SER A 7 18.157 -0.064 4.143 1.00 0.00 O ATOM 80 CB SER A 7 19.819 1.436 1.474 1.00 0.00 C ATOM 81 OG SER A 7 20.741 0.675 0.704 1.00 0.00 O ATOM 0 H SER A 7 20.491 -0.874 2.239 1.00 0.00 H new ATOM 0 HA SER A 7 20.518 1.769 3.482 1.00 0.00 H new ATOM 0 HB2 SER A 7 18.803 1.271 1.114 1.00 0.00 H new ATOM 0 HB3 SER A 7 20.027 2.500 1.364 1.00 0.00 H new ATOM 0 HG SER A 7 21.625 1.095 0.743 1.00 0.00 H new ATOM 87 N PRO A 8 17.780 2.012 3.452 1.00 0.00 N ATOM 88 CA PRO A 8 16.398 2.078 4.012 1.00 0.00 C ATOM 89 C PRO A 8 15.536 0.905 3.555 1.00 0.00 C ATOM 90 O PRO A 8 14.738 0.371 4.325 1.00 0.00 O ATOM 91 CB PRO A 8 15.844 3.399 3.472 1.00 0.00 C ATOM 92 CG PRO A 8 17.039 4.233 3.152 1.00 0.00 C ATOM 93 CD PRO A 8 18.159 3.262 2.778 1.00 0.00 C ATOM 0 HA PRO A 8 16.399 2.025 5.101 1.00 0.00 H new ATOM 0 HB2 PRO A 8 15.232 3.234 2.585 1.00 0.00 H new ATOM 0 HB3 PRO A 8 15.210 3.889 4.211 1.00 0.00 H new ATOM 0 HG2 PRO A 8 16.827 4.916 2.329 1.00 0.00 H new ATOM 0 HG3 PRO A 8 17.326 4.845 4.008 1.00 0.00 H new ATOM 0 HD2 PRO A 8 18.229 3.129 1.698 1.00 0.00 H new ATOM 0 HD3 PRO A 8 19.130 3.621 3.118 1.00 0.00 H new ATOM 101 N GLY A 9 15.704 0.508 2.298 1.00 0.00 N ATOM 102 CA GLY A 9 14.936 -0.604 1.749 1.00 0.00 C ATOM 103 C GLY A 9 14.384 -0.256 0.372 1.00 0.00 C ATOM 104 O GLY A 9 15.135 0.112 -0.531 1.00 0.00 O ATOM 0 H GLY A 9 16.360 0.936 1.644 1.00 0.00 H new ATOM 0 HA2 GLY A 9 15.569 -1.489 1.679 1.00 0.00 H new ATOM 0 HA3 GLY A 9 14.115 -0.852 2.422 1.00 0.00 H new HETATM 108 N DAL A 10 13.067 -0.377 0.220 1.00 0.00 N HETATM 109 CA DAL A 10 12.421 -0.074 -1.052 1.00 0.00 C HETATM 110 CB DAL A 10 12.200 -1.362 -1.848 1.00 0.00 C HETATM 111 C DAL A 10 13.273 0.889 -1.871 1.00 0.00 C HETATM 112 O DAL A 10 13.496 0.674 -3.062 1.00 0.00 O HETATM 0 HB3 DAL A 10 13.160 -1.841 -2.039 1.00 0.00 H new HETATM 0 HB1 DAL A 10 11.717 -1.125 -2.796 1.00 0.00 H new HETATM 0 HA DAL A 10 11.459 0.395 -0.844 1.00 0.00 H new ATOM 117 N ALA A 11 13.744 1.948 -1.225 1.00 0.00 N ATOM 118 CA ALA A 11 14.569 2.936 -1.905 1.00 0.00 C ATOM 119 C ALA A 11 14.256 2.960 -3.395 1.00 0.00 C ATOM 120 O ALA A 11 15.075 2.560 -4.223 1.00 0.00 O ATOM 121 CB ALA A 11 16.049 2.617 -1.696 1.00 0.00 C ATOM 0 H ALA A 11 13.570 2.143 -0.239 1.00 0.00 H new ATOM 0 HA ALA A 11 14.348 3.917 -1.483 1.00 0.00 H new ATOM 0 HB1 ALA A 11 16.658 3.362 -2.209 1.00 0.00 H new ATOM 0 HB2 ALA A 11 16.278 2.633 -0.630 1.00 0.00 H new ATOM 0 HB3 ALA A 11 16.269 1.629 -2.100 1.00 0.00 H new ATOM 127 N PRO A 12 13.090 3.429 -3.743 1.00 0.00 N ATOM 128 CA PRO A 12 12.643 3.522 -5.161 1.00 0.00 C ATOM 129 C PRO A 12 13.482 4.523 -5.944 1.00 0.00 C ATOM 130 O PRO A 12 13.430 4.565 -7.173 1.00 0.00 O ATOM 131 CB PRO A 12 11.184 3.977 -5.066 1.00 0.00 C ATOM 132 CG PRO A 12 11.046 4.605 -3.719 1.00 0.00 C ATOM 133 CD PRO A 12 12.066 3.919 -2.811 1.00 0.00 C ATOM 0 HA PRO A 12 12.751 2.576 -5.691 1.00 0.00 H new ATOM 0 HB2 PRO A 12 10.943 4.688 -5.856 1.00 0.00 H new ATOM 0 HB3 PRO A 12 10.502 3.134 -5.177 1.00 0.00 H new ATOM 0 HG2 PRO A 12 11.233 5.678 -3.771 1.00 0.00 H new ATOM 0 HG3 PRO A 12 10.035 4.476 -3.333 1.00 0.00 H new ATOM 0 HD2 PRO A 12 12.486 4.614 -2.084 1.00 0.00 H new ATOM 0 HD3 PRO A 12 11.615 3.103 -2.247 1.00 0.00 H new HETATM 141 N DBB A 13 14.249 5.326 -5.211 1.00 0.00 N HETATM 142 CA DBB A 13 15.113 6.339 -5.811 1.00 0.00 C HETATM 143 C DBB A 13 16.100 6.848 -4.764 1.00 0.00 C HETATM 144 O DBB A 13 16.567 7.982 -4.833 1.00 0.00 O HETATM 145 CB DBB A 13 15.881 5.754 -7.007 1.00 0.00 C HETATM 146 CG DBB A 13 16.832 4.661 -6.516 1.00 0.00 C HETATM 0 HG3 DBB A 13 17.539 5.087 -5.803 1.00 0.00 H new HETATM 0 HG2 DBB A 13 16.259 3.871 -6.031 1.00 0.00 H new HETATM 0 HG1 DBB A 13 17.377 4.245 -7.363 1.00 0.00 H new HETATM 0 HB3 DBB A 13 15.182 5.343 -7.736 1.00 0.00 H new HETATM 0 HA DBB A 13 14.495 7.164 -6.166 1.00 0.00 H new HETATM 0 H DBB A 13 14.369 5.069 -4.231 1.00 0.00 H new ATOM 153 N ASN A 14 16.395 5.996 -3.785 1.00 0.00 N ATOM 154 CA ASN A 14 17.316 6.358 -2.713 1.00 0.00 C ATOM 155 C ASN A 14 18.291 5.220 -2.430 1.00 0.00 C ATOM 156 O ASN A 14 18.665 4.980 -1.283 1.00 0.00 O ATOM 157 CB ASN A 14 16.527 6.677 -1.444 1.00 0.00 C ATOM 158 CG ASN A 14 17.458 7.238 -0.376 1.00 0.00 C ATOM 159 OD1 ASN A 14 18.678 7.107 -0.483 1.00 0.00 O ATOM 160 ND2 ASN A 14 16.953 7.857 0.654 1.00 0.00 N ATOM 0 H ASN A 14 16.011 5.054 -3.713 1.00 0.00 H new ATOM 0 HA ASN A 14 17.883 7.234 -3.027 1.00 0.00 H new ATOM 0 HB2 ASN A 14 15.740 7.398 -1.667 1.00 0.00 H new ATOM 0 HB3 ASN A 14 16.038 5.776 -1.074 1.00 0.00 H new ATOM 0 HD21 ASN A 14 17.569 8.235 1.374 1.00 0.00 H new ATOM 0 HD22 ASN A 14 15.942 7.964 0.740 1.00 0.00 H new ATOM 167 N ASP A 15 18.692 4.515 -3.483 1.00 0.00 N ATOM 168 CA ASP A 15 19.619 3.396 -3.335 1.00 0.00 C ATOM 169 C ASP A 15 20.699 3.438 -4.409 1.00 0.00 C ATOM 170 O ASP A 15 21.120 4.510 -4.844 1.00 0.00 O ATOM 171 CB ASP A 15 18.856 2.074 -3.430 1.00 0.00 C ATOM 172 CG ASP A 15 18.243 1.924 -4.818 1.00 0.00 C ATOM 173 OD1 ASP A 15 18.339 2.861 -5.592 1.00 0.00 O ATOM 174 OD2 ASP A 15 17.685 0.873 -5.087 1.00 0.00 O1- ATOM 0 H ASP A 15 18.393 4.696 -4.441 1.00 0.00 H new ATOM 0 HA ASP A 15 20.097 3.476 -2.358 1.00 0.00 H new ATOM 0 HB2 ASP A 15 19.529 1.241 -3.229 1.00 0.00 H new ATOM 0 HB3 ASP A 15 18.073 2.041 -2.672 1.00 0.00 H new ATOM 179 N TYR A 16 21.149 2.259 -4.820 1.00 0.00 N ATOM 180 CA TYR A 16 22.188 2.157 -5.834 1.00 0.00 C ATOM 181 C TYR A 16 21.629 2.430 -7.226 1.00 0.00 C ATOM 182 O TYR A 16 22.078 1.845 -8.212 1.00 0.00 O ATOM 183 CB TYR A 16 22.814 0.761 -5.787 1.00 0.00 C ATOM 184 CG TYR A 16 21.725 -0.282 -5.684 1.00 0.00 C ATOM 185 CD1 TYR A 16 21.157 -0.823 -6.843 1.00 0.00 C ATOM 186 CD2 TYR A 16 21.290 -0.710 -4.425 1.00 0.00 C ATOM 187 CE1 TYR A 16 20.152 -1.792 -6.740 1.00 0.00 C ATOM 188 CE2 TYR A 16 20.285 -1.678 -4.322 1.00 0.00 C ATOM 189 CZ TYR A 16 19.716 -2.221 -5.481 1.00 0.00 C ATOM 190 OH TYR A 16 18.726 -3.177 -5.380 1.00 0.00 O ATOM 0 H TYR A 16 20.811 1.363 -4.467 1.00 0.00 H new ATOM 0 HA TYR A 16 22.949 2.908 -5.624 1.00 0.00 H new ATOM 0 HB2 TYR A 16 23.412 0.590 -6.682 1.00 0.00 H new ATOM 0 HB3 TYR A 16 23.488 0.683 -4.934 1.00 0.00 H new ATOM 0 HD1 TYR A 16 21.493 -0.494 -7.815 1.00 0.00 H new ATOM 0 HD2 TYR A 16 21.730 -0.293 -3.532 1.00 0.00 H new ATOM 0 HE1 TYR A 16 19.712 -2.209 -7.634 1.00 0.00 H new ATOM 0 HE2 TYR A 16 19.948 -2.006 -3.350 1.00 0.00 H new ATOM 0 HH TYR A 16 18.707 -3.534 -4.467 1.00 0.00 H new ATOM 200 N LYS A 17 20.653 3.328 -7.302 1.00 0.00 N ATOM 201 CA LYS A 17 20.051 3.675 -8.582 1.00 0.00 C ATOM 202 C LYS A 17 19.481 5.090 -8.551 1.00 0.00 C ATOM 203 O LYS A 17 18.659 5.458 -9.392 1.00 0.00 O ATOM 204 CB LYS A 17 18.953 2.670 -8.934 1.00 0.00 C ATOM 205 CG LYS A 17 19.601 1.337 -9.316 1.00 0.00 C ATOM 206 CD LYS A 17 18.516 0.303 -9.624 1.00 0.00 C ATOM 207 CE LYS A 17 19.171 -1.040 -9.953 1.00 0.00 C ATOM 208 NZ LYS A 17 19.898 -0.935 -11.250 1.00 0.00 N1+ ATOM 0 H LYS A 17 20.265 3.824 -6.500 1.00 0.00 H new ATOM 0 HA LYS A 17 20.826 3.638 -9.347 1.00 0.00 H new ATOM 0 HB2 LYS A 17 18.282 2.533 -8.086 1.00 0.00 H new ATOM 0 HB3 LYS A 17 18.350 3.046 -9.760 1.00 0.00 H new ATOM 0 HG2 LYS A 17 20.246 1.471 -10.185 1.00 0.00 H new ATOM 0 HG3 LYS A 17 20.233 0.983 -8.502 1.00 0.00 H new ATOM 0 HD2 LYS A 17 17.849 0.195 -8.769 1.00 0.00 H new ATOM 0 HD3 LYS A 17 17.907 0.638 -10.463 1.00 0.00 H new ATOM 0 HE2 LYS A 17 19.862 -1.324 -9.159 1.00 0.00 H new ATOM 0 HE3 LYS A 17 18.413 -1.822 -10.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 20.109 -1.888 -11.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 19.306 -0.429 -11.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 20.787 -0.414 -11.109 1.00 0.00 H new ATOM 222 N CYS A 18 19.927 5.884 -7.581 1.00 0.00 N ATOM 223 CA CYS A 18 19.460 7.260 -7.457 1.00 0.00 C ATOM 224 C CYS A 18 20.489 8.120 -6.725 1.00 0.00 C ATOM 225 O CYS A 18 20.127 9.026 -5.972 1.00 0.00 O ATOM 226 CB CYS A 18 18.131 7.297 -6.698 1.00 0.00 C ATOM 227 SG CYS A 18 16.763 7.085 -7.867 1.00 0.00 S ATOM 0 H CYS A 18 20.606 5.600 -6.875 1.00 0.00 H new ATOM 0 HA CYS A 18 19.318 7.662 -8.460 1.00 0.00 H new ATOM 0 HB2 CYS A 18 18.107 6.508 -5.946 1.00 0.00 H new ATOM 0 HB3 CYS A 18 18.028 8.244 -6.169 1.00 0.00 H new HETATM 232 N DBB A 19 21.771 7.834 -6.945 1.00 0.00 N HETATM 233 CA DBB A 19 22.833 8.596 -6.291 1.00 0.00 C HETATM 234 C DBB A 19 22.414 8.983 -4.879 1.00 0.00 C HETATM 235 O DBB A 19 22.876 9.985 -4.335 1.00 0.00 O HETATM 236 CB DBB A 19 24.112 7.762 -6.213 1.00 0.00 C HETATM 237 CG DBB A 19 25.145 8.497 -5.358 1.00 0.00 C HETATM 0 HG3 DBB A 19 25.368 9.464 -5.808 1.00 0.00 H new HETATM 0 HG2 DBB A 19 24.746 8.647 -4.355 1.00 0.00 H new HETATM 0 HG1 DBB A 19 26.058 7.904 -5.301 1.00 0.00 H new HETATM 0 HB3 DBB A 19 23.896 6.784 -5.782 1.00 0.00 H new HETATM 0 HA DBB A 19 23.016 9.496 -6.879 1.00 0.00 H new HETATM 0 H1 DBB A 19 21.897 7.499 -7.900 1.00 0.00 H new ATOM 244 N LYS A 20 21.543 8.172 -4.289 1.00 0.00 N ATOM 245 CA LYS A 20 21.071 8.428 -2.934 1.00 0.00 C ATOM 246 C LYS A 20 20.968 7.127 -2.146 1.00 0.00 C ATOM 247 O LYS A 20 20.695 6.068 -2.712 1.00 0.00 O ATOM 248 CB LYS A 20 19.707 9.117 -2.976 1.00 0.00 C ATOM 249 CG LYS A 20 19.870 10.532 -3.540 1.00 0.00 C ATOM 250 CD LYS A 20 18.505 11.217 -3.602 1.00 0.00 C ATOM 251 CE LYS A 20 18.669 12.632 -4.164 1.00 0.00 C ATOM 252 NZ LYS A 20 17.338 13.297 -4.237 1.00 0.00 N1+ ATOM 0 H LYS A 20 21.152 7.337 -4.725 1.00 0.00 H new ATOM 0 HA LYS A 20 21.789 9.081 -2.437 1.00 0.00 H new ATOM 0 HB2 LYS A 20 19.017 8.544 -3.595 1.00 0.00 H new ATOM 0 HB3 LYS A 20 19.278 9.160 -1.975 1.00 0.00 H new ATOM 0 HG2 LYS A 20 20.550 11.109 -2.913 1.00 0.00 H new ATOM 0 HG3 LYS A 20 20.313 10.489 -4.535 1.00 0.00 H new ATOM 0 HD2 LYS A 20 17.825 10.641 -4.230 1.00 0.00 H new ATOM 0 HD3 LYS A 20 18.061 11.258 -2.607 1.00 0.00 H new ATOM 0 HE2 LYS A 20 19.342 13.210 -3.531 1.00 0.00 H new ATOM 0 HE3 LYS A 20 19.121 12.591 -5.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 17.450 14.258 -4.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 16.710 12.749 -4.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 16.923 13.349 -3.285 1.00 0.00 H new ATOM 266 N GLY A 21 21.188 7.211 -0.837 1.00 0.00 N ATOM 267 CA GLY A 21 21.116 6.031 0.019 1.00 0.00 C ATOM 268 C GLY A 21 22.456 5.761 0.696 1.00 0.00 C ATOM 269 O GLY A 21 23.288 6.658 0.827 1.00 0.00 O ATOM 0 H GLY A 21 21.416 8.077 -0.349 1.00 0.00 H new ATOM 0 HA2 GLY A 21 20.345 6.174 0.776 1.00 0.00 H new ATOM 0 HA3 GLY A 21 20.824 5.165 -0.574 1.00 0.00 H new ATOM 273 N ARG A 22 22.659 4.519 1.124 1.00 0.00 N ATOM 274 CA ARG A 22 23.903 4.140 1.787 1.00 0.00 C ATOM 275 C ARG A 22 24.499 2.894 1.139 1.00 0.00 C ATOM 276 O ARG A 22 23.771 2.028 0.653 1.00 0.00 O ATOM 277 CB ARG A 22 23.645 3.871 3.271 1.00 0.00 C ATOM 278 CG ARG A 22 23.287 5.182 3.975 1.00 0.00 C ATOM 279 CD ARG A 22 23.009 4.908 5.455 1.00 0.00 C ATOM 280 NE ARG A 22 22.641 6.145 6.134 1.00 0.00 N ATOM 281 CZ ARG A 22 23.567 6.960 6.632 1.00 0.00 C ATOM 282 NH1 ARG A 22 24.832 6.662 6.513 1.00 0.00 N1+ ATOM 283 NH2 ARG A 22 23.208 8.058 7.238 1.00 0.00 N ATOM 0 H ARG A 22 21.983 3.762 1.025 1.00 0.00 H new ATOM 0 HA ARG A 22 24.611 4.963 1.685 1.00 0.00 H new ATOM 0 HB2 ARG A 22 22.834 3.152 3.385 1.00 0.00 H new ATOM 0 HB3 ARG A 22 24.529 3.429 3.730 1.00 0.00 H new ATOM 0 HG2 ARG A 22 24.104 5.896 3.874 1.00 0.00 H new ATOM 0 HG3 ARG A 22 22.411 5.631 3.507 1.00 0.00 H new ATOM 0 HD2 ARG A 22 22.206 4.178 5.553 1.00 0.00 H new ATOM 0 HD3 ARG A 22 23.892 4.475 5.925 1.00 0.00 H new ATOM 0 HE ARG A 22 21.655 6.390 6.229 1.00 0.00 H new ATOM 0 HH11 ARG A 22 25.111 5.804 6.038 1.00 0.00 H new ATOM 0 HH12 ARG A 22 25.541 7.287 6.895 1.00 0.00 H new ATOM 0 HH21 ARG A 22 22.219 8.290 7.329 1.00 0.00 H new ATOM 0 HH22 ARG A 22 23.916 8.684 7.621 1.00 0.00 H new ATOM 297 N GLY A 23 25.827 2.809 1.137 1.00 0.00 N ATOM 298 CA GLY A 23 26.510 1.664 0.546 1.00 0.00 C ATOM 299 C GLY A 23 27.807 2.095 -0.129 1.00 0.00 C ATOM 300 O GLY A 23 27.883 3.170 -0.725 1.00 0.00 O ATOM 0 H GLY A 23 26.447 3.514 1.535 1.00 0.00 H new ATOM 0 HA2 GLY A 23 26.725 0.925 1.318 1.00 0.00 H new ATOM 0 HA3 GLY A 23 25.858 1.183 -0.183 1.00 0.00 H new ATOM 304 N PRO A 24 28.819 1.274 -0.047 1.00 0.00 N ATOM 305 CA PRO A 24 30.149 1.565 -0.661 1.00 0.00 C ATOM 306 C PRO A 24 30.032 1.904 -2.145 1.00 0.00 C ATOM 307 O PRO A 24 30.734 2.779 -2.650 1.00 0.00 O ATOM 308 CB PRO A 24 30.938 0.267 -0.462 1.00 0.00 C ATOM 309 CG PRO A 24 30.279 -0.425 0.686 1.00 0.00 C ATOM 310 CD PRO A 24 28.807 -0.021 0.647 1.00 0.00 C ATOM 0 HA PRO A 24 30.627 2.432 -0.205 1.00 0.00 H new ATOM 0 HB2 PRO A 24 30.912 -0.350 -1.360 1.00 0.00 H new ATOM 0 HB3 PRO A 24 31.986 0.473 -0.247 1.00 0.00 H new ATOM 0 HG2 PRO A 24 30.387 -1.506 0.601 1.00 0.00 H new ATOM 0 HG3 PRO A 24 30.737 -0.132 1.631 1.00 0.00 H new ATOM 0 HD2 PRO A 24 28.204 -0.756 0.113 1.00 0.00 H new ATOM 0 HD3 PRO A 24 28.389 0.066 1.650 1.00 0.00 H new ATOM 318 N GLY A 25 29.137 1.204 -2.835 1.00 0.00 N ATOM 319 CA GLY A 25 28.930 1.439 -4.259 1.00 0.00 C ATOM 320 C GLY A 25 27.442 1.506 -4.583 1.00 0.00 C ATOM 321 O GLY A 25 26.612 1.681 -3.691 1.00 0.00 O ATOM 0 H GLY A 25 28.547 0.474 -2.434 1.00 0.00 H new ATOM 0 HA2 GLY A 25 29.414 2.371 -4.553 1.00 0.00 H new ATOM 0 HA3 GLY A 25 29.397 0.641 -4.836 1.00 0.00 H new ATOM 325 N GLY A 26 27.109 1.368 -5.862 1.00 0.00 N ATOM 326 CA GLY A 26 25.714 1.416 -6.283 1.00 0.00 C ATOM 327 C GLY A 26 25.151 2.821 -6.128 1.00 0.00 C ATOM 328 O GLY A 26 24.868 3.267 -5.016 1.00 0.00 O ATOM 0 H GLY A 26 27.778 1.223 -6.618 1.00 0.00 H new ATOM 0 HA2 GLY A 26 25.632 1.099 -7.323 1.00 0.00 H new ATOM 0 HA3 GLY A 26 25.126 0.716 -5.689 1.00 0.00 H new ATOM 332 N CYS A 27 24.987 3.517 -7.247 1.00 0.00 N ATOM 333 CA CYS A 27 24.450 4.870 -7.209 1.00 0.00 C ATOM 334 C CYS A 27 23.288 5.020 -8.183 1.00 0.00 C ATOM 335 O CYS A 27 22.132 5.107 -7.772 1.00 0.00 O ATOM 336 CB CYS A 27 25.540 5.884 -7.556 1.00 0.00 C ATOM 337 SG CYS A 27 24.778 7.496 -7.876 1.00 0.00 S ATOM 0 H CYS A 27 25.215 3.172 -8.179 1.00 0.00 H new ATOM 0 HA CYS A 27 24.089 5.060 -6.198 1.00 0.00 H new ATOM 0 HB2 CYS A 27 26.254 5.963 -6.736 1.00 0.00 H new ATOM 0 HB3 CYS A 27 26.096 5.552 -8.432 1.00 0.00 H new ATOM 342 N TYR A 28 23.598 5.049 -9.475 1.00 0.00 N ATOM 343 CA TYR A 28 22.561 5.190 -10.492 1.00 0.00 C ATOM 344 C TYR A 28 22.207 3.831 -11.088 1.00 0.00 C ATOM 345 O TYR A 28 23.019 2.929 -10.978 1.00 0.00 O ATOM 346 CB TYR A 28 23.040 6.126 -11.604 1.00 0.00 C ATOM 347 CG TYR A 28 23.297 7.499 -11.035 1.00 0.00 C ATOM 348 CD1 TYR A 28 24.601 7.886 -10.705 1.00 0.00 C ATOM 349 CD2 TYR A 28 22.232 8.386 -10.836 1.00 0.00 C ATOM 350 CE1 TYR A 28 24.841 9.159 -10.178 1.00 0.00 C ATOM 351 CE2 TYR A 28 22.472 9.660 -10.308 1.00 0.00 C ATOM 352 CZ TYR A 28 23.776 10.047 -9.979 1.00 0.00 C ATOM 353 OH TYR A 28 24.013 11.302 -9.458 1.00 0.00 O ATOM 354 OXT TYR A 28 21.129 3.716 -11.648 1.00 0.00 O ATOM 0 H TYR A 28 24.548 4.978 -9.840 1.00 0.00 H new ATOM 0 HA TYR A 28 21.673 5.611 -10.021 1.00 0.00 H new ATOM 0 HB2 TYR A 28 23.950 5.733 -12.057 1.00 0.00 H new ATOM 0 HB3 TYR A 28 22.290 6.183 -12.393 1.00 0.00 H new ATOM 0 HD1 TYR A 28 25.422 7.201 -10.857 1.00 0.00 H new ATOM 0 HD2 TYR A 28 21.226 8.087 -11.090 1.00 0.00 H new ATOM 0 HE1 TYR A 28 25.847 9.457 -9.924 1.00 0.00 H new ATOM 0 HE2 TYR A 28 21.651 10.344 -10.155 1.00 0.00 H new ATOM 0 HH TYR A 28 23.167 11.791 -9.385 1.00 0.00 H new TER 364 TYR A 28