USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, 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 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+ 135:sc= 0.0246 (180deg=0) USER MOD Single : A 7 SER OG : rot 151:sc= -5.28! USER MOD Single : A 14 ASN : amide:sc= -2.68 K(o=-2.7,f=-4.9!) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 13.650 -8.701 0.114 1.00 0.00 N ATOM 2 CA CYS A 1 14.485 -7.538 0.528 1.00 0.00 C ATOM 3 C CYS A 1 14.420 -6.461 -0.547 1.00 0.00 C ATOM 4 O CYS A 1 14.430 -6.760 -1.740 1.00 0.00 O ATOM 5 CB CYS A 1 15.932 -7.995 0.720 1.00 0.00 C ATOM 6 SG CYS A 1 16.810 -6.789 1.740 1.00 0.00 S ATOM 0 H1 CYS A 1 14.173 -9.583 0.288 1.00 0.00 H new ATOM 0 H2 CYS A 1 12.767 -8.707 0.663 1.00 0.00 H new ATOM 0 H3 CYS A 1 13.427 -8.625 -0.899 1.00 0.00 H new ATOM 0 HA CYS A 1 14.110 -7.131 1.467 1.00 0.00 H new ATOM 0 HB2 CYS A 1 15.956 -8.976 1.195 1.00 0.00 H new ATOM 0 HB3 CYS A 1 16.424 -8.097 -0.247 1.00 0.00 H new ATOM 13 N CYS A 2 14.363 -5.204 -0.117 1.00 0.00 N ATOM 14 CA CYS A 2 14.304 -4.092 -1.059 1.00 0.00 C ATOM 15 C CYS A 2 15.693 -3.785 -1.603 1.00 0.00 C ATOM 16 O CYS A 2 15.875 -3.607 -2.807 1.00 0.00 O ATOM 17 CB CYS A 2 13.738 -2.848 -0.370 1.00 0.00 C ATOM 18 SG CYS A 2 12.168 -2.393 -1.147 1.00 0.00 S ATOM 0 H CYS A 2 14.356 -4.932 0.866 1.00 0.00 H new ATOM 0 HA CYS A 2 13.652 -4.374 -1.886 1.00 0.00 H new ATOM 0 HB2 CYS A 2 13.588 -3.043 0.692 1.00 0.00 H new ATOM 0 HB3 CYS A 2 14.446 -2.023 -0.445 1.00 0.00 H new ATOM 23 N ILE A 3 16.669 -3.727 -0.704 1.00 0.00 N ATOM 24 CA ILE A 3 18.043 -3.444 -1.096 1.00 0.00 C ATOM 25 C ILE A 3 18.964 -4.583 -0.673 1.00 0.00 C ATOM 26 O ILE A 3 20.184 -4.490 -0.813 1.00 0.00 O ATOM 27 CB ILE A 3 18.508 -2.135 -0.453 1.00 0.00 C ATOM 28 CG1 ILE A 3 19.601 -1.504 -1.316 1.00 0.00 C ATOM 29 CG2 ILE A 3 19.064 -2.417 0.945 1.00 0.00 C ATOM 30 CD1 ILE A 3 18.962 -0.811 -2.521 1.00 0.00 C ATOM 0 H ILE A 3 16.535 -3.872 0.297 1.00 0.00 H new ATOM 0 HA ILE A 3 18.083 -3.347 -2.181 1.00 0.00 H new ATOM 0 HB ILE A 3 17.663 -1.451 -0.375 1.00 0.00 H new ATOM 0 HG12 ILE A 3 20.172 -0.784 -0.730 1.00 0.00 H new ATOM 0 HG13 ILE A 3 20.301 -2.269 -1.652 1.00 0.00 H new ATOM 0 HG21 ILE A 3 19.394 -1.483 1.400 1.00 0.00 H new ATOM 0 HG22 ILE A 3 18.286 -2.866 1.562 1.00 0.00 H new ATOM 0 HG23 ILE A 3 19.908 -3.102 0.869 1.00 0.00 H new ATOM 0 HD11 ILE A 3 19.741 -0.361 -3.137 1.00 0.00 H new ATOM 0 HD12 ILE A 3 18.410 -1.543 -3.111 1.00 0.00 H new ATOM 0 HD13 ILE A 3 18.279 -0.035 -2.175 1.00 0.00 H new HETATM 42 N DBB A 4 18.371 -5.655 -0.151 1.00 0.00 N HETATM 43 CA DBB A 4 19.151 -6.806 0.297 1.00 0.00 C HETATM 44 C DBB A 4 20.564 -6.369 0.667 1.00 0.00 C HETATM 45 O DBB A 4 21.549 -6.916 0.171 1.00 0.00 O HETATM 46 CB DBB A 4 18.466 -7.475 1.505 1.00 0.00 C HETATM 47 CG DBB A 4 19.232 -7.192 2.802 1.00 0.00 C HETATM 0 HG3 DBB A 4 20.247 -7.582 2.718 1.00 0.00 H new HETATM 0 HG2 DBB A 4 19.270 -6.116 2.975 1.00 0.00 H new HETATM 0 HG1 DBB A 4 18.725 -7.676 3.637 1.00 0.00 H new HETATM 0 HB2 DBB A 4 18.406 -8.551 1.342 1.00 0.00 H new HETATM 0 HA DBB A 4 19.209 -7.530 -0.516 1.00 0.00 H new HETATM 0 H1 DBB A 4 17.399 -5.777 -0.437 1.00 0.00 H new ATOM 54 N GLY A 5 20.647 -5.374 1.541 1.00 0.00 N ATOM 55 CA GLY A 5 21.941 -4.858 1.976 1.00 0.00 C ATOM 56 C GLY A 5 21.815 -4.083 3.281 1.00 0.00 C ATOM 57 O GLY A 5 20.961 -4.386 4.115 1.00 0.00 O ATOM 0 H GLY A 5 19.841 -4.910 1.961 1.00 0.00 H new ATOM 0 HA2 GLY A 5 22.640 -5.684 2.107 1.00 0.00 H new ATOM 0 HA3 GLY A 5 22.355 -4.210 1.204 1.00 0.00 H new ATOM 61 N GLU A 6 22.671 -3.080 3.452 1.00 0.00 N ATOM 62 CA GLU A 6 22.648 -2.262 4.656 1.00 0.00 C ATOM 63 C GLU A 6 21.939 -0.946 4.380 1.00 0.00 C ATOM 64 O GLU A 6 21.712 -0.145 5.286 1.00 0.00 O ATOM 65 CB GLU A 6 24.077 -1.986 5.130 1.00 0.00 C ATOM 66 CG GLU A 6 24.716 -3.286 5.621 1.00 0.00 C ATOM 67 CD GLU A 6 26.167 -3.036 6.019 1.00 0.00 C ATOM 68 OE1 GLU A 6 26.602 -1.901 5.912 1.00 0.00 O ATOM 69 OE2 GLU A 6 26.821 -3.983 6.423 1.00 0.00 O1- ATOM 0 H GLU A 6 23.386 -2.816 2.774 1.00 0.00 H new ATOM 0 HA GLU A 6 22.110 -2.802 5.435 1.00 0.00 H new ATOM 0 HB2 GLU A 6 24.666 -1.565 4.315 1.00 0.00 H new ATOM 0 HB3 GLU A 6 24.069 -1.248 5.932 1.00 0.00 H new ATOM 0 HG2 GLU A 6 24.159 -3.676 6.473 1.00 0.00 H new ATOM 0 HG3 GLU A 6 24.670 -4.042 4.837 1.00 0.00 H new ATOM 76 N SER A 7 21.594 -0.729 3.117 1.00 0.00 N ATOM 77 CA SER A 7 20.913 0.494 2.721 1.00 0.00 C ATOM 78 C SER A 7 19.470 0.484 3.219 1.00 0.00 C ATOM 79 O SER A 7 19.012 -0.499 3.802 1.00 0.00 O ATOM 80 CB SER A 7 20.930 0.630 1.198 1.00 0.00 C ATOM 81 OG SER A 7 19.598 0.576 0.706 1.00 0.00 O ATOM 0 H SER A 7 21.774 -1.381 2.354 1.00 0.00 H new ATOM 0 HA SER A 7 21.434 1.342 3.166 1.00 0.00 H new ATOM 0 HB2 SER A 7 21.398 1.572 0.911 1.00 0.00 H new ATOM 0 HB3 SER A 7 21.525 -0.169 0.757 1.00 0.00 H new ATOM 0 HG SER A 7 19.534 1.097 -0.122 1.00 0.00 H new ATOM 87 N PRO A 8 18.755 1.554 2.999 1.00 0.00 N ATOM 88 CA PRO A 8 17.333 1.674 3.430 1.00 0.00 C ATOM 89 C PRO A 8 16.408 0.802 2.587 1.00 0.00 C ATOM 90 O PRO A 8 16.754 0.406 1.475 1.00 0.00 O ATOM 91 CB PRO A 8 17.022 3.159 3.247 1.00 0.00 C ATOM 92 CG PRO A 8 17.962 3.630 2.189 1.00 0.00 C ATOM 93 CD PRO A 8 19.219 2.768 2.310 1.00 0.00 C ATOM 0 HA PRO A 8 17.180 1.334 4.454 1.00 0.00 H new ATOM 0 HB2 PRO A 8 15.985 3.310 2.947 1.00 0.00 H new ATOM 0 HB3 PRO A 8 17.168 3.709 4.177 1.00 0.00 H new ATOM 0 HG2 PRO A 8 17.515 3.528 1.200 1.00 0.00 H new ATOM 0 HG3 PRO A 8 18.201 4.685 2.324 1.00 0.00 H new ATOM 0 HD2 PRO A 8 19.639 2.535 1.331 1.00 0.00 H new ATOM 0 HD3 PRO A 8 19.998 3.276 2.878 1.00 0.00 H new ATOM 101 N GLY A 9 15.235 0.502 3.132 1.00 0.00 N ATOM 102 CA GLY A 9 14.264 -0.327 2.428 1.00 0.00 C ATOM 103 C GLY A 9 14.005 0.203 1.022 1.00 0.00 C ATOM 104 O GLY A 9 14.844 0.897 0.449 1.00 0.00 O ATOM 0 H GLY A 9 14.934 0.818 4.054 1.00 0.00 H new ATOM 0 HA2 GLY A 9 14.630 -1.352 2.372 1.00 0.00 H new ATOM 0 HA3 GLY A 9 13.329 -0.352 2.988 1.00 0.00 H new HETATM 108 N DAL A 10 12.841 -0.133 0.474 1.00 0.00 N HETATM 109 CA DAL A 10 12.478 0.307 -0.872 1.00 0.00 C HETATM 110 CB DAL A 10 12.716 -0.826 -1.870 1.00 0.00 C HETATM 111 C DAL A 10 13.293 1.527 -1.281 1.00 0.00 C HETATM 112 O DAL A 10 14.120 1.456 -2.189 1.00 0.00 O HETATM 0 HB3 DAL A 10 13.769 -1.109 -1.855 1.00 0.00 H new HETATM 0 HB1 DAL A 10 12.444 -0.492 -2.871 1.00 0.00 H new HETATM 0 HA DAL A 10 11.422 0.578 -0.871 1.00 0.00 H new ATOM 117 N ALA A 11 13.054 2.646 -0.606 1.00 0.00 N ATOM 118 CA ALA A 11 13.774 3.871 -0.910 1.00 0.00 C ATOM 119 C ALA A 11 13.823 4.099 -2.414 1.00 0.00 C ATOM 120 O ALA A 11 14.897 4.141 -3.015 1.00 0.00 O ATOM 121 CB ALA A 11 15.194 3.791 -0.359 1.00 0.00 C ATOM 0 H ALA A 11 12.373 2.728 0.149 1.00 0.00 H new ATOM 0 HA ALA A 11 13.251 4.705 -0.443 1.00 0.00 H new ATOM 0 HB1 ALA A 11 15.727 4.713 -0.591 1.00 0.00 H new ATOM 0 HB2 ALA A 11 15.158 3.655 0.722 1.00 0.00 H new ATOM 0 HB3 ALA A 11 15.714 2.947 -0.813 1.00 0.00 H new ATOM 127 N PRO A 12 12.682 4.255 -3.020 1.00 0.00 N ATOM 128 CA PRO A 12 12.580 4.494 -4.485 1.00 0.00 C ATOM 129 C PRO A 12 13.474 5.651 -4.914 1.00 0.00 C ATOM 130 O PRO A 12 13.517 6.690 -4.256 1.00 0.00 O ATOM 131 CB PRO A 12 11.104 4.837 -4.705 1.00 0.00 C ATOM 132 CG PRO A 12 10.372 4.300 -3.517 1.00 0.00 C ATOM 133 CD PRO A 12 11.371 4.208 -2.367 1.00 0.00 C ATOM 0 HA PRO A 12 12.903 3.633 -5.070 1.00 0.00 H new ATOM 0 HB2 PRO A 12 10.963 5.914 -4.795 1.00 0.00 H new ATOM 0 HB3 PRO A 12 10.733 4.389 -5.627 1.00 0.00 H new ATOM 0 HG2 PRO A 12 9.541 4.953 -3.251 1.00 0.00 H new ATOM 0 HG3 PRO A 12 9.950 3.320 -3.738 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.247 5.033 -1.665 1.00 0.00 H new ATOM 0 HD3 PRO A 12 11.242 3.286 -1.801 1.00 0.00 H new HETATM 141 N DBB A 13 14.201 5.461 -6.009 1.00 0.00 N HETATM 142 CA DBB A 13 15.105 6.497 -6.492 1.00 0.00 C HETATM 143 C DBB A 13 15.869 7.090 -5.314 1.00 0.00 C HETATM 144 O DBB A 13 16.422 8.186 -5.400 1.00 0.00 O HETATM 145 CB DBB A 13 16.095 5.909 -7.502 1.00 0.00 C HETATM 146 CG DBB A 13 15.456 4.721 -8.220 1.00 0.00 C HETATM 0 HG3 DBB A 13 15.188 3.956 -7.491 1.00 0.00 H new HETATM 0 HG2 DBB A 13 14.560 5.052 -8.745 1.00 0.00 H new HETATM 0 HG1 DBB A 13 16.164 4.306 -8.938 1.00 0.00 H new HETATM 0 HB3 DBB A 13 16.385 6.670 -8.226 1.00 0.00 H new HETATM 0 HA DBB A 13 14.523 7.276 -6.983 1.00 0.00 H new HETATM 0 H1 DBB A 13 13.608 4.955 -6.666 1.00 0.00 H new ATOM 153 N ASN A 14 15.884 6.349 -4.209 1.00 0.00 N ATOM 154 CA ASN A 14 16.569 6.788 -3.002 1.00 0.00 C ATOM 155 C ASN A 14 17.673 5.806 -2.621 1.00 0.00 C ATOM 156 O ASN A 14 18.385 6.009 -1.639 1.00 0.00 O ATOM 157 CB ASN A 14 15.561 6.896 -1.857 1.00 0.00 C ATOM 158 CG ASN A 14 16.274 7.299 -0.571 1.00 0.00 C ATOM 159 OD1 ASN A 14 17.259 8.037 -0.610 1.00 0.00 O ATOM 160 ND2 ASN A 14 15.832 6.857 0.576 1.00 0.00 N ATOM 0 H ASN A 14 15.428 5.440 -4.127 1.00 0.00 H new ATOM 0 HA ASN A 14 17.021 7.762 -3.190 1.00 0.00 H new ATOM 0 HB2 ASN A 14 14.795 7.631 -2.104 1.00 0.00 H new ATOM 0 HB3 ASN A 14 15.053 5.942 -1.717 1.00 0.00 H new ATOM 0 HD21 ASN A 14 16.303 7.123 1.441 1.00 0.00 H new ATOM 0 HD22 ASN A 14 15.016 6.246 0.607 1.00 0.00 H new ATOM 167 N ASP A 15 17.801 4.737 -3.400 1.00 0.00 N ATOM 168 CA ASP A 15 18.814 3.723 -3.128 1.00 0.00 C ATOM 169 C ASP A 15 19.271 3.056 -4.421 1.00 0.00 C ATOM 170 O ASP A 15 19.496 3.724 -5.430 1.00 0.00 O ATOM 171 CB ASP A 15 18.247 2.667 -2.177 1.00 0.00 C ATOM 172 CG ASP A 15 17.050 1.976 -2.822 1.00 0.00 C ATOM 173 OD1 ASP A 15 16.659 2.395 -3.899 1.00 0.00 O ATOM 174 OD2 ASP A 15 16.540 1.040 -2.228 1.00 0.00 O1- ATOM 0 H ASP A 15 17.221 4.551 -4.218 1.00 0.00 H new ATOM 0 HA ASP A 15 19.673 4.208 -2.665 1.00 0.00 H new ATOM 0 HB2 ASP A 15 19.015 1.932 -1.936 1.00 0.00 H new ATOM 0 HB3 ASP A 15 17.946 3.134 -1.239 1.00 0.00 H new ATOM 179 N TYR A 16 19.410 1.735 -4.381 1.00 0.00 N ATOM 180 CA TYR A 16 19.846 0.983 -5.554 1.00 0.00 C ATOM 181 C TYR A 16 20.692 1.861 -6.470 1.00 0.00 C ATOM 182 O TYR A 16 21.906 1.959 -6.298 1.00 0.00 O ATOM 183 CB TYR A 16 18.631 0.456 -6.320 1.00 0.00 C ATOM 184 CG TYR A 16 18.565 -1.046 -6.192 1.00 0.00 C ATOM 185 CD1 TYR A 16 17.645 -1.637 -5.318 1.00 0.00 C ATOM 186 CD2 TYR A 16 19.426 -1.849 -6.950 1.00 0.00 C ATOM 187 CE1 TYR A 16 17.585 -3.032 -5.203 1.00 0.00 C ATOM 188 CE2 TYR A 16 19.366 -3.243 -6.835 1.00 0.00 C ATOM 189 CZ TYR A 16 18.445 -3.834 -5.961 1.00 0.00 C ATOM 190 OH TYR A 16 18.387 -5.209 -5.848 1.00 0.00 O ATOM 0 H TYR A 16 19.229 1.165 -3.555 1.00 0.00 H new ATOM 0 HA TYR A 16 20.452 0.142 -5.218 1.00 0.00 H new ATOM 0 HB2 TYR A 16 17.718 0.905 -5.928 1.00 0.00 H new ATOM 0 HB3 TYR A 16 18.700 0.739 -7.370 1.00 0.00 H new ATOM 0 HD1 TYR A 16 16.982 -1.018 -4.732 1.00 0.00 H new ATOM 0 HD2 TYR A 16 20.136 -1.393 -7.623 1.00 0.00 H new ATOM 0 HE1 TYR A 16 16.875 -3.488 -4.529 1.00 0.00 H new ATOM 0 HE2 TYR A 16 20.030 -3.862 -7.420 1.00 0.00 H new ATOM 0 HH TYR A 16 19.051 -5.615 -6.444 1.00 0.00 H new ATOM 200 N LYS A 17 20.048 2.492 -7.447 1.00 0.00 N ATOM 201 CA LYS A 17 20.762 3.353 -8.382 1.00 0.00 C ATOM 202 C LYS A 17 20.074 4.708 -8.503 1.00 0.00 C ATOM 203 O LYS A 17 19.396 4.985 -9.494 1.00 0.00 O ATOM 204 CB LYS A 17 20.828 2.682 -9.755 1.00 0.00 C ATOM 205 CG LYS A 17 21.693 1.424 -9.663 1.00 0.00 C ATOM 206 CD LYS A 17 21.780 0.760 -11.039 1.00 0.00 C ATOM 207 CE LYS A 17 20.418 0.170 -11.408 1.00 0.00 C ATOM 208 NZ LYS A 17 20.550 -0.648 -12.648 1.00 0.00 N1+ ATOM 0 H LYS A 17 19.043 2.424 -7.611 1.00 0.00 H new ATOM 0 HA LYS A 17 21.772 3.511 -8.004 1.00 0.00 H new ATOM 0 HB2 LYS A 17 19.825 2.423 -10.094 1.00 0.00 H new ATOM 0 HB3 LYS A 17 21.245 3.371 -10.489 1.00 0.00 H new ATOM 0 HG2 LYS A 17 22.691 1.682 -9.308 1.00 0.00 H new ATOM 0 HG3 LYS A 17 21.267 0.729 -8.939 1.00 0.00 H new ATOM 0 HD2 LYS A 17 22.087 1.490 -11.788 1.00 0.00 H new ATOM 0 HD3 LYS A 17 22.537 -0.024 -11.029 1.00 0.00 H new ATOM 0 HE2 LYS A 17 20.043 -0.447 -10.591 1.00 0.00 H new ATOM 0 HE3 LYS A 17 19.693 0.969 -11.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 19.624 -1.049 -12.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 20.889 -0.047 -13.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 21.229 -1.419 -12.485 1.00 0.00 H new ATOM 222 N CYS A 18 20.256 5.552 -7.494 1.00 0.00 N ATOM 223 CA CYS A 18 19.648 6.879 -7.500 1.00 0.00 C ATOM 224 C CYS A 18 20.660 7.931 -7.059 1.00 0.00 C ATOM 225 O CYS A 18 20.357 9.121 -7.019 1.00 0.00 O ATOM 226 CB CYS A 18 18.440 6.910 -6.563 1.00 0.00 C ATOM 227 SG CYS A 18 17.575 5.323 -6.637 1.00 0.00 S ATOM 0 H CYS A 18 20.815 5.344 -6.667 1.00 0.00 H new ATOM 0 HA CYS A 18 19.323 7.102 -8.516 1.00 0.00 H new ATOM 0 HB2 CYS A 18 18.764 7.112 -5.542 1.00 0.00 H new ATOM 0 HB3 CYS A 18 17.766 7.717 -6.849 1.00 0.00 H new HETATM 232 N DBB A 19 21.865 7.479 -6.721 1.00 0.00 N HETATM 233 CA DBB A 19 22.913 8.389 -6.275 1.00 0.00 C HETATM 234 C DBB A 19 22.730 8.724 -4.798 1.00 0.00 C HETATM 235 O DBB A 19 23.138 9.791 -4.338 1.00 0.00 O HETATM 236 CB DBB A 19 24.286 7.751 -6.490 1.00 0.00 C HETATM 237 CG DBB A 19 25.268 8.811 -6.995 1.00 0.00 C HETATM 0 HG3 DBB A 19 24.907 9.222 -7.938 1.00 0.00 H new HETATM 0 HG2 DBB A 19 25.351 9.611 -6.259 1.00 0.00 H new HETATM 0 HG1 DBB A 19 26.247 8.357 -7.148 1.00 0.00 H new HETATM 0 HB3 DBB A 19 24.648 7.319 -5.557 1.00 0.00 H new HETATM 0 HA DBB A 19 22.847 9.308 -6.858 1.00 0.00 H new ATOM 244 N LYS A 20 22.110 7.807 -4.063 1.00 0.00 N ATOM 245 CA LYS A 20 21.872 8.012 -2.639 1.00 0.00 C ATOM 246 C LYS A 20 21.917 6.683 -1.891 1.00 0.00 C ATOM 247 O LYS A 20 21.535 5.644 -2.430 1.00 0.00 O ATOM 248 CB LYS A 20 20.508 8.672 -2.428 1.00 0.00 C ATOM 249 CG LYS A 20 20.242 8.825 -0.929 1.00 0.00 C ATOM 250 CD LYS A 20 21.231 9.831 -0.338 1.00 0.00 C ATOM 251 CE LYS A 20 20.986 9.966 1.166 1.00 0.00 C ATOM 252 NZ LYS A 20 21.975 10.919 1.746 1.00 0.00 N1+ ATOM 0 H LYS A 20 21.765 6.919 -4.427 1.00 0.00 H new ATOM 0 HA LYS A 20 22.655 8.662 -2.249 1.00 0.00 H new ATOM 0 HB2 LYS A 20 20.485 9.648 -2.914 1.00 0.00 H new ATOM 0 HB3 LYS A 20 19.725 8.069 -2.887 1.00 0.00 H new ATOM 0 HG2 LYS A 20 19.219 9.163 -0.763 1.00 0.00 H new ATOM 0 HG3 LYS A 20 20.344 7.861 -0.430 1.00 0.00 H new ATOM 0 HD2 LYS A 20 22.254 9.502 -0.522 1.00 0.00 H new ATOM 0 HD3 LYS A 20 21.115 10.800 -0.824 1.00 0.00 H new ATOM 0 HE2 LYS A 20 19.972 10.321 1.350 1.00 0.00 H new ATOM 0 HE3 LYS A 20 21.076 8.993 1.649 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 21.809 11.012 2.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 22.938 10.562 1.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 21.868 11.849 1.292 1.00 0.00 H new ATOM 266 N GLY A 21 22.386 6.723 -0.648 1.00 0.00 N ATOM 267 CA GLY A 21 22.472 5.512 0.162 1.00 0.00 C ATOM 268 C GLY A 21 23.923 5.167 0.478 1.00 0.00 C ATOM 269 O GLY A 21 24.848 5.776 -0.060 1.00 0.00 O ATOM 0 H GLY A 21 22.709 7.571 -0.183 1.00 0.00 H new ATOM 0 HA2 GLY A 21 21.917 5.651 1.090 1.00 0.00 H new ATOM 0 HA3 GLY A 21 22.004 4.682 -0.368 1.00 0.00 H new ATOM 273 N ARG A 22 24.116 4.187 1.354 1.00 0.00 N ATOM 274 CA ARG A 22 25.458 3.768 1.735 1.00 0.00 C ATOM 275 C ARG A 22 25.588 2.250 1.660 1.00 0.00 C ATOM 276 O ARG A 22 24.630 1.522 1.924 1.00 0.00 O ATOM 277 CB ARG A 22 25.770 4.240 3.157 1.00 0.00 C ATOM 278 CG ARG A 22 25.791 5.769 3.191 1.00 0.00 C ATOM 279 CD ARG A 22 26.013 6.244 4.627 1.00 0.00 C ATOM 280 NE ARG A 22 27.328 5.823 5.099 1.00 0.00 N ATOM 281 CZ ARG A 22 28.413 6.554 4.866 1.00 0.00 C ATOM 282 NH1 ARG A 22 28.317 7.671 4.197 1.00 0.00 N1+ ATOM 283 NH2 ARG A 22 29.575 6.153 5.304 1.00 0.00 N ATOM 0 H ARG A 22 23.364 3.671 1.811 1.00 0.00 H new ATOM 0 HA ARG A 22 26.168 4.216 1.040 1.00 0.00 H new ATOM 0 HB2 ARG A 22 25.020 3.860 3.851 1.00 0.00 H new ATOM 0 HB3 ARG A 22 26.733 3.845 3.480 1.00 0.00 H new ATOM 0 HG2 ARG A 22 26.584 6.147 2.545 1.00 0.00 H new ATOM 0 HG3 ARG A 22 24.851 6.165 2.807 1.00 0.00 H new ATOM 0 HD2 ARG A 22 25.932 7.330 4.675 1.00 0.00 H new ATOM 0 HD3 ARG A 22 25.238 5.837 5.276 1.00 0.00 H new ATOM 0 HE ARG A 22 27.416 4.950 5.618 1.00 0.00 H new ATOM 0 HH11 ARG A 22 27.409 7.983 3.853 1.00 0.00 H new ATOM 0 HH12 ARG A 22 29.150 8.232 4.018 1.00 0.00 H new ATOM 0 HH21 ARG A 22 29.650 5.279 5.825 1.00 0.00 H new ATOM 0 HH22 ARG A 22 30.408 6.713 5.126 1.00 0.00 H new ATOM 297 N GLY A 23 26.777 1.777 1.297 1.00 0.00 N ATOM 298 CA GLY A 23 27.019 0.343 1.190 1.00 0.00 C ATOM 299 C GLY A 23 27.515 -0.024 -0.204 1.00 0.00 C ATOM 300 O GLY A 23 27.201 0.650 -1.185 1.00 0.00 O ATOM 0 H GLY A 23 27.582 2.362 1.074 1.00 0.00 H new ATOM 0 HA2 GLY A 23 27.755 0.038 1.934 1.00 0.00 H new ATOM 0 HA3 GLY A 23 26.101 -0.202 1.408 1.00 0.00 H new ATOM 304 N PRO A 24 28.282 -1.075 -0.303 1.00 0.00 N ATOM 305 CA PRO A 24 28.842 -1.553 -1.602 1.00 0.00 C ATOM 306 C PRO A 24 27.746 -1.933 -2.595 1.00 0.00 C ATOM 307 O PRO A 24 26.697 -2.450 -2.210 1.00 0.00 O ATOM 308 CB PRO A 24 29.682 -2.780 -1.226 1.00 0.00 C ATOM 309 CG PRO A 24 29.891 -2.699 0.252 1.00 0.00 C ATOM 310 CD PRO A 24 28.703 -1.926 0.818 1.00 0.00 C ATOM 0 HA PRO A 24 29.423 -0.776 -2.098 1.00 0.00 H new ATOM 0 HB2 PRO A 24 29.169 -3.702 -1.497 1.00 0.00 H new ATOM 0 HB3 PRO A 24 30.635 -2.778 -1.756 1.00 0.00 H new ATOM 0 HG2 PRO A 24 29.949 -3.695 0.690 1.00 0.00 H new ATOM 0 HG3 PRO A 24 30.828 -2.193 0.484 1.00 0.00 H new ATOM 0 HD2 PRO A 24 27.904 -2.595 1.136 1.00 0.00 H new ATOM 0 HD3 PRO A 24 28.987 -1.333 1.687 1.00 0.00 H new ATOM 318 N GLY A 25 27.998 -1.673 -3.872 1.00 0.00 N ATOM 319 CA GLY A 25 27.032 -1.991 -4.917 1.00 0.00 C ATOM 320 C GLY A 25 26.039 -0.850 -5.104 1.00 0.00 C ATOM 321 O GLY A 25 25.772 -0.088 -4.173 1.00 0.00 O ATOM 0 H GLY A 25 28.860 -1.244 -4.209 1.00 0.00 H new ATOM 0 HA2 GLY A 25 27.554 -2.182 -5.855 1.00 0.00 H new ATOM 0 HA3 GLY A 25 26.498 -2.905 -4.658 1.00 0.00 H new ATOM 325 N GLY A 26 25.494 -0.735 -6.310 1.00 0.00 N ATOM 326 CA GLY A 26 24.531 0.320 -6.604 1.00 0.00 C ATOM 327 C GLY A 26 25.178 1.694 -6.480 1.00 0.00 C ATOM 328 O GLY A 26 26.391 1.804 -6.298 1.00 0.00 O ATOM 0 H GLY A 26 25.700 -1.354 -7.094 1.00 0.00 H new ATOM 0 HA2 GLY A 26 24.137 0.188 -7.612 1.00 0.00 H new ATOM 0 HA3 GLY A 26 23.686 0.248 -5.919 1.00 0.00 H new ATOM 332 N CYS A 27 24.363 2.739 -6.575 1.00 0.00 N ATOM 333 CA CYS A 27 24.867 4.100 -6.466 1.00 0.00 C ATOM 334 C CYS A 27 25.586 4.291 -5.137 1.00 0.00 C ATOM 335 O CYS A 27 25.707 3.358 -4.344 1.00 0.00 O ATOM 336 CB CYS A 27 23.711 5.097 -6.569 1.00 0.00 C ATOM 337 SG CYS A 27 24.156 6.425 -7.716 1.00 0.00 S ATOM 0 H CYS A 27 23.357 2.669 -6.726 1.00 0.00 H new ATOM 0 HA CYS A 27 25.569 4.276 -7.281 1.00 0.00 H new ATOM 0 HB2 CYS A 27 22.810 4.590 -6.915 1.00 0.00 H new ATOM 0 HB3 CYS A 27 23.486 5.511 -5.586 1.00 0.00 H new ATOM 342 N TYR A 28 26.061 5.507 -4.903 1.00 0.00 N ATOM 343 CA TYR A 28 26.766 5.816 -3.665 1.00 0.00 C ATOM 344 C TYR A 28 27.758 4.712 -3.321 1.00 0.00 C ATOM 345 O TYR A 28 28.291 4.742 -2.223 1.00 0.00 O ATOM 346 CB TYR A 28 25.761 5.980 -2.524 1.00 0.00 C ATOM 347 CG TYR A 28 25.032 4.678 -2.310 1.00 0.00 C ATOM 348 CD1 TYR A 28 25.536 3.734 -1.409 1.00 0.00 C ATOM 349 CD2 TYR A 28 23.854 4.413 -3.016 1.00 0.00 C ATOM 350 CE1 TYR A 28 24.861 2.525 -1.212 1.00 0.00 C ATOM 351 CE2 TYR A 28 23.177 3.204 -2.819 1.00 0.00 C ATOM 352 CZ TYR A 28 23.681 2.259 -1.917 1.00 0.00 C ATOM 353 OH TYR A 28 23.015 1.066 -1.722 1.00 0.00 O ATOM 354 OXT TYR A 28 27.972 3.851 -4.158 1.00 0.00 O ATOM 0 H TYR A 28 25.972 6.291 -5.549 1.00 0.00 H new ATOM 0 HA TYR A 28 27.316 6.747 -3.803 1.00 0.00 H new ATOM 0 HB2 TYR A 28 26.276 6.276 -1.610 1.00 0.00 H new ATOM 0 HB3 TYR A 28 25.051 6.773 -2.761 1.00 0.00 H new ATOM 0 HD1 TYR A 28 26.446 3.939 -0.865 1.00 0.00 H new ATOM 0 HD2 TYR A 28 23.467 5.141 -3.713 1.00 0.00 H new ATOM 0 HE1 TYR A 28 25.250 1.797 -0.516 1.00 0.00 H new ATOM 0 HE2 TYR A 28 22.266 3.000 -3.362 1.00 0.00 H new ATOM 0 HH TYR A 28 22.215 1.042 -2.287 1.00 0.00 H new TER 364 TYR A 28