USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 202 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 ARG N :NH3+ 140:sc= 0.0858 (180deg=-0.0197) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=-0.0042) USER MOD Single : A 10 SER OG : rot -37:sc= 0.385 USER MOD Single : A 14 GLN : amide:sc= -0.672 K(o=-0.67,f=-6.7!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 141:sc= -0.0718 (180deg=-0.412) USER MOD Single : A 28 THR OG1 : rot 55:sc= 0.29 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 11.197 -0.451 -0.106 1.00 0.00 N ATOM 2 CA ARG A 1 10.272 -1.348 0.621 1.00 0.00 C ATOM 3 C ARG A 1 8.845 -1.124 0.139 1.00 0.00 C ATOM 4 O ARG A 1 8.511 -0.042 -0.343 1.00 0.00 O ATOM 5 CB ARG A 1 10.363 -1.105 2.135 1.00 0.00 C ATOM 6 CG ARG A 1 9.794 0.233 2.590 1.00 0.00 C ATOM 7 CD ARG A 1 10.036 0.467 4.074 1.00 0.00 C ATOM 8 NE ARG A 1 9.490 -0.608 4.902 1.00 0.00 N ATOM 9 CZ ARG A 1 9.882 -0.854 6.154 1.00 0.00 C ATOM 10 NH1 ARG A 1 10.785 -0.074 6.740 1.00 0.00 N ATOM 11 NH2 ARG A 1 9.364 -1.875 6.824 1.00 0.00 N ATOM 0 H1 ARG A 1 11.912 -0.082 0.553 1.00 0.00 H new ATOM 0 H2 ARG A 1 11.668 -0.981 -0.867 1.00 0.00 H new ATOM 0 H3 ARG A 1 10.662 0.341 -0.516 1.00 0.00 H new ATOM 0 HA ARG A 1 10.558 -2.380 0.420 1.00 0.00 H new ATOM 0 HB2 ARG A 1 9.835 -1.906 2.652 1.00 0.00 H new ATOM 0 HB3 ARG A 1 11.408 -1.164 2.439 1.00 0.00 H new ATOM 0 HG2 ARG A 1 10.251 1.038 2.015 1.00 0.00 H new ATOM 0 HG3 ARG A 1 8.724 0.263 2.386 1.00 0.00 H new ATOM 0 HD2 ARG A 1 11.107 0.554 4.256 1.00 0.00 H new ATOM 0 HD3 ARG A 1 9.585 1.414 4.368 1.00 0.00 H new ATOM 0 HE ARG A 1 8.767 -1.205 4.499 1.00 0.00 H new ATOM 0 HH11 ARG A 1 11.182 0.717 6.233 1.00 0.00 H new ATOM 0 HH12 ARG A 1 11.081 -0.266 7.697 1.00 0.00 H new ATOM 0 HH21 ARG A 1 8.665 -2.473 6.382 1.00 0.00 H new ATOM 0 HH22 ARG A 1 9.664 -2.062 7.781 1.00 0.00 H new ATOM 27 N CYS A 2 8.009 -2.142 0.258 1.00 0.00 N ATOM 28 CA CYS A 2 6.626 -2.030 -0.167 1.00 0.00 C ATOM 29 C CYS A 2 5.692 -2.483 0.947 1.00 0.00 C ATOM 30 O CYS A 2 6.044 -3.337 1.763 1.00 0.00 O ATOM 31 CB CYS A 2 6.385 -2.849 -1.442 1.00 0.00 C ATOM 32 SG CYS A 2 6.647 -4.644 -1.256 1.00 0.00 S ATOM 0 H CYS A 2 8.263 -3.051 0.644 1.00 0.00 H new ATOM 0 HA CYS A 2 6.416 -0.984 -0.390 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.363 -2.678 -1.780 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.046 -2.478 -2.226 1.00 0.00 H new ATOM 37 N LEU A 3 4.510 -1.888 0.982 1.00 0.00 N ATOM 38 CA LEU A 3 3.528 -2.169 2.016 1.00 0.00 C ATOM 39 C LEU A 3 2.799 -3.471 1.726 1.00 0.00 C ATOM 40 O LEU A 3 2.394 -3.723 0.591 1.00 0.00 O ATOM 41 CB LEU A 3 2.528 -1.018 2.096 1.00 0.00 C ATOM 42 CG LEU A 3 3.114 0.331 2.522 1.00 0.00 C ATOM 43 CD1 LEU A 3 2.058 1.419 2.437 1.00 0.00 C ATOM 44 CD2 LEU A 3 3.681 0.254 3.929 1.00 0.00 C ATOM 0 H LEU A 3 4.205 -1.198 0.295 1.00 0.00 H new ATOM 0 HA LEU A 3 4.044 -2.271 2.971 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.058 -0.899 1.120 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.740 -1.291 2.798 1.00 0.00 H new ATOM 0 HG LEU A 3 3.927 0.579 1.839 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.491 2.371 2.743 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.698 1.497 1.411 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.226 1.171 3.096 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.092 1.224 4.209 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.889 -0.020 4.626 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.470 -0.497 3.963 1.00 0.00 H new ATOM 56 N HIS A 4 2.637 -4.294 2.752 1.00 0.00 N ATOM 57 CA HIS A 4 1.986 -5.588 2.593 1.00 0.00 C ATOM 58 C HIS A 4 0.468 -5.445 2.695 1.00 0.00 C ATOM 59 O HIS A 4 -0.044 -4.342 2.900 1.00 0.00 O ATOM 60 CB HIS A 4 2.509 -6.599 3.631 1.00 0.00 C ATOM 61 CG HIS A 4 1.903 -6.473 4.998 1.00 0.00 C ATOM 62 ND1 HIS A 4 1.347 -7.540 5.669 1.00 0.00 N ATOM 63 CD2 HIS A 4 1.770 -5.408 5.818 1.00 0.00 C ATOM 64 CE1 HIS A 4 0.899 -7.134 6.840 1.00 0.00 C ATOM 65 NE2 HIS A 4 1.144 -5.844 6.956 1.00 0.00 N ATOM 0 H HIS A 4 2.947 -4.090 3.702 1.00 0.00 H new ATOM 0 HA HIS A 4 2.228 -5.968 1.600 1.00 0.00 H new ATOM 0 HB2 HIS A 4 2.325 -7.607 3.259 1.00 0.00 H new ATOM 0 HB3 HIS A 4 3.589 -6.483 3.717 1.00 0.00 H new ATOM 0 HD2 HIS A 4 2.097 -4.399 5.614 1.00 0.00 H new ATOM 0 HE1 HIS A 4 0.413 -7.753 7.579 1.00 0.00 H new ATOM 0 HE2 HIS A 4 0.906 -5.265 7.761 1.00 0.00 H new ATOM 74 N ALA A 5 -0.243 -6.558 2.568 1.00 0.00 N ATOM 75 CA ALA A 5 -1.693 -6.553 2.641 1.00 0.00 C ATOM 76 C ALA A 5 -2.177 -6.091 4.007 1.00 0.00 C ATOM 77 O ALA A 5 -1.825 -6.664 5.039 1.00 0.00 O ATOM 78 CB ALA A 5 -2.253 -7.929 2.332 1.00 0.00 C ATOM 0 H ALA A 5 0.167 -7.479 2.413 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.055 -5.848 1.892 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -3.341 -7.901 2.393 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.953 -8.227 1.327 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.868 -8.649 3.054 1.00 0.00 H new ATOM 84 N GLY A 6 -2.976 -5.044 3.996 1.00 0.00 N ATOM 85 CA GLY A 6 -3.566 -4.536 5.215 1.00 0.00 C ATOM 86 C GLY A 6 -2.920 -3.251 5.681 1.00 0.00 C ATOM 87 O GLY A 6 -3.095 -2.843 6.830 1.00 0.00 O ATOM 0 H GLY A 6 -3.232 -4.528 3.154 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -4.631 -4.366 5.056 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.477 -5.288 5.999 1.00 0.00 H new ATOM 91 N ALA A 7 -2.179 -2.600 4.796 1.00 0.00 N ATOM 92 CA ALA A 7 -1.506 -1.353 5.155 1.00 0.00 C ATOM 93 C ALA A 7 -2.300 -0.161 4.644 1.00 0.00 C ATOM 94 O ALA A 7 -2.717 -0.152 3.499 1.00 0.00 O ATOM 95 CB ALA A 7 -0.093 -1.337 4.596 1.00 0.00 C ATOM 0 H ALA A 7 -2.027 -2.907 3.835 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.446 -1.286 6.241 1.00 0.00 H new ATOM 0 HB1 ALA A 7 0.396 -0.403 4.871 1.00 0.00 H new ATOM 0 HB2 ALA A 7 0.470 -2.176 5.006 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -0.130 -1.421 3.510 1.00 0.00 H new ATOM 101 N ALA A 8 -2.526 0.836 5.486 1.00 0.00 N ATOM 102 CA ALA A 8 -3.330 1.982 5.080 1.00 0.00 C ATOM 103 C ALA A 8 -2.640 2.783 3.988 1.00 0.00 C ATOM 104 O ALA A 8 -1.543 3.309 4.186 1.00 0.00 O ATOM 105 CB ALA A 8 -3.654 2.875 6.261 1.00 0.00 C ATOM 0 H ALA A 8 -2.171 0.877 6.441 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.266 1.592 4.679 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -4.254 3.720 5.924 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -4.213 2.306 7.005 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.728 3.242 6.705 1.00 0.00 H new ATOM 111 N CYS A 9 -3.288 2.870 2.838 1.00 0.00 N ATOM 112 CA CYS A 9 -2.732 3.602 1.707 1.00 0.00 C ATOM 113 C CYS A 9 -3.840 4.243 0.874 1.00 0.00 C ATOM 114 O CYS A 9 -5.014 4.176 1.238 1.00 0.00 O ATOM 115 CB CYS A 9 -1.905 2.666 0.829 1.00 0.00 C ATOM 116 SG CYS A 9 -2.896 1.602 -0.267 1.00 0.00 S ATOM 0 H CYS A 9 -4.198 2.444 2.661 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.090 4.392 2.098 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.225 3.263 0.220 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.289 2.035 1.470 1.00 0.00 H new ATOM 121 N SER A 10 -3.450 4.884 -0.234 1.00 0.00 N ATOM 122 CA SER A 10 -4.392 5.513 -1.165 1.00 0.00 C ATOM 123 C SER A 10 -4.959 6.798 -0.569 1.00 0.00 C ATOM 124 O SER A 10 -5.771 7.485 -1.185 1.00 0.00 O ATOM 125 CB SER A 10 -5.523 4.541 -1.532 1.00 0.00 C ATOM 126 OG SER A 10 -6.362 5.065 -2.549 1.00 0.00 O ATOM 0 H SER A 10 -2.473 4.981 -0.510 1.00 0.00 H new ATOM 0 HA SER A 10 -3.852 5.768 -2.077 1.00 0.00 H new ATOM 0 HB2 SER A 10 -5.095 3.596 -1.866 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.119 4.326 -0.645 1.00 0.00 H new ATOM 0 HG SER A 10 -6.472 6.030 -2.417 1.00 0.00 H new ATOM 132 N GLY A 11 -4.504 7.121 0.625 1.00 0.00 N ATOM 133 CA GLY A 11 -4.953 8.313 1.300 1.00 0.00 C ATOM 134 C GLY A 11 -4.161 9.527 0.867 1.00 0.00 C ATOM 135 O GLY A 11 -3.460 9.475 -0.148 1.00 0.00 O ATOM 0 H GLY A 11 -3.822 6.570 1.146 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.011 8.474 1.091 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -4.857 8.180 2.378 1.00 0.00 H new ATOM 139 N PRO A 12 -4.263 10.644 1.603 1.00 0.00 N ATOM 140 CA PRO A 12 -3.511 11.856 1.298 1.00 0.00 C ATOM 141 C PRO A 12 -2.012 11.589 1.305 1.00 0.00 C ATOM 142 O PRO A 12 -1.575 10.612 1.918 1.00 0.00 O ATOM 143 CB PRO A 12 -3.898 12.838 2.408 1.00 0.00 C ATOM 144 CG PRO A 12 -4.500 12.001 3.483 1.00 0.00 C ATOM 145 CD PRO A 12 -5.088 10.798 2.805 1.00 0.00 C ATOM 0 HA PRO A 12 -3.740 12.243 0.305 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.027 13.381 2.774 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.607 13.582 2.045 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.746 11.706 4.213 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.267 12.556 4.023 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.038 9.915 3.441 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.138 10.952 2.554 1.00 0.00 H new ATOM 153 N ILE A 13 -1.258 12.492 0.682 1.00 0.00 N ATOM 154 CA ILE A 13 0.153 12.280 0.300 1.00 0.00 C ATOM 155 C ILE A 13 0.831 11.102 1.019 1.00 0.00 C ATOM 156 O ILE A 13 1.297 11.199 2.157 1.00 0.00 O ATOM 157 CB ILE A 13 0.992 13.568 0.474 1.00 0.00 C ATOM 158 CG1 ILE A 13 2.455 13.315 0.081 1.00 0.00 C ATOM 159 CG2 ILE A 13 0.886 14.100 1.895 1.00 0.00 C ATOM 160 CD1 ILE A 13 3.345 14.532 0.219 1.00 0.00 C ATOM 0 H ILE A 13 -1.610 13.413 0.419 1.00 0.00 H new ATOM 0 HA ILE A 13 0.118 12.015 -0.757 1.00 0.00 H new ATOM 0 HB ILE A 13 0.591 14.331 -0.193 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.854 12.512 0.701 1.00 0.00 H new ATOM 0 HG13 ILE A 13 2.489 12.967 -0.951 1.00 0.00 H new ATOM 0 HG21 ILE A 13 1.485 15.006 1.990 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -0.156 14.328 2.121 1.00 0.00 H new ATOM 0 HG23 ILE A 13 1.252 13.348 2.593 1.00 0.00 H new ATOM 0 HD11 ILE A 13 4.362 14.274 -0.077 1.00 0.00 H new ATOM 0 HD12 ILE A 13 2.972 15.330 -0.422 1.00 0.00 H new ATOM 0 HD13 ILE A 13 3.343 14.869 1.256 1.00 0.00 H new ATOM 172 N GLN A 14 0.846 9.973 0.333 1.00 0.00 N ATOM 173 CA GLN A 14 1.482 8.764 0.821 1.00 0.00 C ATOM 174 C GLN A 14 2.368 8.196 -0.262 1.00 0.00 C ATOM 175 O GLN A 14 1.903 7.460 -1.134 1.00 0.00 O ATOM 176 CB GLN A 14 0.425 7.729 1.247 1.00 0.00 C ATOM 177 CG GLN A 14 0.961 6.303 1.401 1.00 0.00 C ATOM 178 CD GLN A 14 0.377 5.348 0.365 1.00 0.00 C ATOM 179 OE1 GLN A 14 -0.759 5.520 -0.077 1.00 0.00 O ATOM 180 NE2 GLN A 14 1.149 4.345 -0.037 1.00 0.00 N ATOM 0 H GLN A 14 0.414 9.869 -0.585 1.00 0.00 H new ATOM 0 HA GLN A 14 2.087 9.006 1.695 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -0.013 8.044 2.194 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.379 7.724 0.511 1.00 0.00 H new ATOM 0 HG2 GLN A 14 2.047 6.314 1.310 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.729 5.936 2.401 1.00 0.00 H new ATOM 0 HE21 GLN A 14 2.085 4.235 0.352 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.806 3.685 -0.735 1.00 0.00 H new ATOM 189 N LYS A 15 3.630 8.575 -0.265 1.00 0.00 N ATOM 190 CA LYS A 15 4.533 7.941 -1.189 1.00 0.00 C ATOM 191 C LYS A 15 5.204 6.766 -0.501 1.00 0.00 C ATOM 192 O LYS A 15 6.173 6.944 0.231 1.00 0.00 O ATOM 193 CB LYS A 15 5.587 8.949 -1.661 1.00 0.00 C ATOM 194 CG LYS A 15 5.009 10.156 -2.386 1.00 0.00 C ATOM 195 CD LYS A 15 4.309 9.761 -3.676 1.00 0.00 C ATOM 196 CE LYS A 15 3.784 10.981 -4.416 1.00 0.00 C ATOM 197 NZ LYS A 15 3.001 10.605 -5.621 1.00 0.00 N ATOM 0 H LYS A 15 4.037 9.290 0.338 1.00 0.00 H new ATOM 0 HA LYS A 15 3.979 7.584 -2.057 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.156 9.295 -0.798 1.00 0.00 H new ATOM 0 HB3 LYS A 15 6.289 8.442 -2.323 1.00 0.00 H new ATOM 0 HG2 LYS A 15 4.303 10.668 -1.732 1.00 0.00 H new ATOM 0 HG3 LYS A 15 5.808 10.863 -2.609 1.00 0.00 H new ATOM 0 HD2 LYS A 15 5.002 9.215 -4.316 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.483 9.086 -3.452 1.00 0.00 H new ATOM 0 HE2 LYS A 15 3.158 11.570 -3.746 1.00 0.00 H new ATOM 0 HE3 LYS A 15 4.621 11.615 -4.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.661 11.465 -6.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.605 10.065 -6.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 2.188 10.022 -5.338 1.00 0.00 H new ATOM 211 N ILE A 16 4.711 5.580 -0.839 1.00 0.00 N ATOM 212 CA ILE A 16 5.253 4.275 -0.447 1.00 0.00 C ATOM 213 C ILE A 16 4.467 3.231 -1.221 1.00 0.00 C ATOM 214 O ILE A 16 3.345 2.908 -0.838 1.00 0.00 O ATOM 215 CB ILE A 16 5.094 3.900 1.055 1.00 0.00 C ATOM 216 CG1 ILE A 16 5.759 4.910 1.983 1.00 0.00 C ATOM 217 CG2 ILE A 16 5.682 2.511 1.294 1.00 0.00 C ATOM 218 CD1 ILE A 16 5.821 4.468 3.427 1.00 0.00 C ATOM 0 H ILE A 16 3.880 5.493 -1.424 1.00 0.00 H new ATOM 0 HA ILE A 16 6.323 4.317 -0.651 1.00 0.00 H new ATOM 0 HB ILE A 16 4.029 3.907 1.286 1.00 0.00 H new ATOM 0 HG12 ILE A 16 6.772 5.102 1.629 1.00 0.00 H new ATOM 0 HG13 ILE A 16 5.216 5.854 1.925 1.00 0.00 H new ATOM 0 HG21 ILE A 16 5.572 2.245 2.345 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.155 1.782 0.679 1.00 0.00 H new ATOM 0 HG23 ILE A 16 6.739 2.513 1.029 1.00 0.00 H new ATOM 0 HD11 ILE A 16 6.308 5.240 4.023 1.00 0.00 H new ATOM 0 HD12 ILE A 16 4.810 4.304 3.801 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.390 3.541 3.500 1.00 0.00 H new ATOM 230 N PRO A 17 4.994 2.701 -2.316 1.00 0.00 N ATOM 231 CA PRO A 17 4.244 1.746 -3.116 1.00 0.00 C ATOM 232 C PRO A 17 4.052 0.428 -2.376 1.00 0.00 C ATOM 233 O PRO A 17 5.009 -0.151 -1.861 1.00 0.00 O ATOM 234 CB PRO A 17 5.106 1.557 -4.365 1.00 0.00 C ATOM 235 CG PRO A 17 6.488 1.935 -3.945 1.00 0.00 C ATOM 236 CD PRO A 17 6.340 2.958 -2.850 1.00 0.00 C ATOM 0 HA PRO A 17 3.238 2.096 -3.347 1.00 0.00 H new ATOM 0 HB2 PRO A 17 5.069 0.526 -4.717 1.00 0.00 H new ATOM 0 HB3 PRO A 17 4.757 2.186 -5.184 1.00 0.00 H new ATOM 0 HG2 PRO A 17 7.037 1.063 -3.589 1.00 0.00 H new ATOM 0 HG3 PRO A 17 7.050 2.345 -4.785 1.00 0.00 H new ATOM 0 HD2 PRO A 17 7.105 2.838 -2.083 1.00 0.00 H new ATOM 0 HD3 PRO A 17 6.431 3.974 -3.235 1.00 0.00 H new ATOM 244 N CYS A 18 2.816 -0.029 -2.295 1.00 0.00 N ATOM 245 CA CYS A 18 2.524 -1.293 -1.651 1.00 0.00 C ATOM 246 C CYS A 18 2.724 -2.420 -2.628 1.00 0.00 C ATOM 247 O CYS A 18 2.534 -2.244 -3.831 1.00 0.00 O ATOM 248 CB CYS A 18 1.081 -1.344 -1.164 1.00 0.00 C ATOM 249 SG CYS A 18 0.450 0.198 -0.435 1.00 0.00 S ATOM 0 H CYS A 18 2.000 0.457 -2.667 1.00 0.00 H new ATOM 0 HA CYS A 18 3.197 -1.392 -0.800 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.441 -1.618 -2.003 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.993 -2.139 -0.423 1.00 0.00 H new ATOM 254 N CYS A 19 3.097 -3.585 -2.128 1.00 0.00 N ATOM 255 CA CYS A 19 3.076 -4.745 -2.968 1.00 0.00 C ATOM 256 C CYS A 19 1.658 -5.279 -2.935 1.00 0.00 C ATOM 257 O CYS A 19 1.339 -6.246 -2.241 1.00 0.00 O ATOM 258 CB CYS A 19 4.064 -5.774 -2.440 1.00 0.00 C ATOM 259 SG CYS A 19 4.795 -5.355 -0.818 1.00 0.00 S ATOM 0 H CYS A 19 3.408 -3.741 -1.169 1.00 0.00 H new ATOM 0 HA CYS A 19 3.367 -4.510 -3.992 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.559 -6.737 -2.360 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.867 -5.895 -3.167 1.00 0.00 H new ATOM 264 N GLY A 20 0.817 -4.607 -3.693 1.00 0.00 N ATOM 265 CA GLY A 20 -0.595 -4.877 -3.680 1.00 0.00 C ATOM 266 C GLY A 20 -1.347 -3.824 -4.457 1.00 0.00 C ATOM 267 O GLY A 20 -0.738 -2.908 -5.013 1.00 0.00 O ATOM 0 H GLY A 20 1.097 -3.862 -4.331 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.786 -5.860 -4.111 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.956 -4.904 -2.652 1.00 0.00 H new ATOM 271 N THR A 21 -2.656 -3.944 -4.496 1.00 0.00 N ATOM 272 CA THR A 21 -3.497 -2.880 -5.004 1.00 0.00 C ATOM 273 C THR A 21 -3.868 -1.936 -3.858 1.00 0.00 C ATOM 274 O THR A 21 -4.183 -2.386 -2.761 1.00 0.00 O ATOM 275 CB THR A 21 -4.777 -3.450 -5.638 1.00 0.00 C ATOM 276 OG1 THR A 21 -4.432 -4.462 -6.597 1.00 0.00 O ATOM 277 CG2 THR A 21 -5.583 -2.358 -6.318 1.00 0.00 C ATOM 0 H THR A 21 -3.164 -4.771 -4.181 1.00 0.00 H new ATOM 0 HA THR A 21 -2.946 -2.335 -5.771 1.00 0.00 H new ATOM 0 HB THR A 21 -5.387 -3.884 -4.846 1.00 0.00 H new ATOM 0 HG1 THR A 21 -5.249 -4.825 -6.998 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.482 -2.790 -6.757 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.864 -1.603 -5.584 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.982 -1.896 -7.101 1.00 0.00 H new ATOM 285 N CYS A 22 -3.799 -0.639 -4.095 1.00 0.00 N ATOM 286 CA CYS A 22 -4.145 0.334 -3.075 1.00 0.00 C ATOM 287 C CYS A 22 -5.636 0.647 -3.123 1.00 0.00 C ATOM 288 O CYS A 22 -6.104 1.342 -4.027 1.00 0.00 O ATOM 289 CB CYS A 22 -3.321 1.604 -3.271 1.00 0.00 C ATOM 290 SG CYS A 22 -1.980 1.819 -2.064 1.00 0.00 S ATOM 0 H CYS A 22 -3.507 -0.235 -4.985 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.918 -0.083 -2.094 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.894 1.595 -4.274 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.985 2.466 -3.216 1.00 0.00 H new ATOM 295 N SER A 23 -6.380 0.125 -2.153 1.00 0.00 N ATOM 296 CA SER A 23 -7.825 0.279 -2.142 1.00 0.00 C ATOM 297 C SER A 23 -8.327 0.658 -0.749 1.00 0.00 C ATOM 298 O SER A 23 -7.922 0.056 0.241 1.00 0.00 O ATOM 299 CB SER A 23 -8.489 -1.025 -2.593 1.00 0.00 C ATOM 300 OG SER A 23 -9.818 -0.798 -3.036 1.00 0.00 O ATOM 0 H SER A 23 -6.005 -0.407 -1.368 1.00 0.00 H new ATOM 0 HA SER A 23 -8.088 1.082 -2.831 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.906 -1.473 -3.398 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.495 -1.738 -1.768 1.00 0.00 H new ATOM 0 HG SER A 23 -10.218 -1.647 -3.320 1.00 0.00 H new ATOM 306 N ARG A 24 -9.204 1.668 -0.700 1.00 0.00 N ATOM 307 CA ARG A 24 -9.899 2.109 0.525 1.00 0.00 C ATOM 308 C ARG A 24 -9.001 2.125 1.770 1.00 0.00 C ATOM 309 O ARG A 24 -9.371 1.580 2.811 1.00 0.00 O ATOM 310 CB ARG A 24 -11.151 1.251 0.784 1.00 0.00 C ATOM 311 CG ARG A 24 -10.886 -0.244 0.885 1.00 0.00 C ATOM 312 CD ARG A 24 -12.135 -1.010 1.275 1.00 0.00 C ATOM 313 NE ARG A 24 -13.226 -0.813 0.325 1.00 0.00 N ATOM 314 CZ ARG A 24 -14.391 -1.449 0.389 1.00 0.00 C ATOM 315 NH1 ARG A 24 -14.612 -2.338 1.350 1.00 0.00 N ATOM 316 NH2 ARG A 24 -15.333 -1.200 -0.510 1.00 0.00 N ATOM 0 H ARG A 24 -9.458 2.214 -1.523 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.196 3.142 0.343 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -11.620 1.587 1.709 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.867 1.426 -0.019 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -10.516 -0.613 -0.072 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.103 -0.426 1.621 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.901 -2.073 1.341 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -12.458 -0.693 2.267 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.085 -0.146 -0.434 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.887 -2.534 2.040 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -15.507 -2.825 1.398 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -15.164 -0.520 -1.251 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -16.227 -1.688 -0.461 1.00 0.00 H new ATOM 330 N ARG A 25 -7.851 2.793 1.674 1.00 0.00 N ATOM 331 CA ARG A 25 -6.895 2.870 2.771 1.00 0.00 C ATOM 332 C ARG A 25 -6.358 1.507 3.199 1.00 0.00 C ATOM 333 O ARG A 25 -6.075 1.292 4.375 1.00 0.00 O ATOM 334 CB ARG A 25 -7.477 3.624 3.964 1.00 0.00 C ATOM 335 CG ARG A 25 -7.413 5.129 3.793 1.00 0.00 C ATOM 336 CD ARG A 25 -8.510 5.660 2.880 1.00 0.00 C ATOM 337 NE ARG A 25 -8.453 7.118 2.761 1.00 0.00 N ATOM 338 CZ ARG A 25 -8.788 7.800 1.663 1.00 0.00 C ATOM 339 NH1 ARG A 25 -9.214 7.166 0.576 1.00 0.00 N ATOM 340 NH2 ARG A 25 -8.698 9.126 1.656 1.00 0.00 N ATOM 0 H ARG A 25 -7.560 3.294 0.834 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.043 3.432 2.387 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.515 3.323 4.108 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -6.935 3.342 4.867 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.495 5.606 4.770 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -6.440 5.404 3.385 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.412 5.210 1.892 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.484 5.364 3.270 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.136 7.649 3.572 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -9.288 6.149 0.575 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.467 7.697 -0.257 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -8.374 9.620 2.488 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -8.953 9.650 0.819 1.00 0.00 H new ATOM 354 N LYS A 26 -6.220 0.593 2.251 1.00 0.00 N ATOM 355 CA LYS A 26 -5.491 -0.648 2.484 1.00 0.00 C ATOM 356 C LYS A 26 -4.721 -1.058 1.242 1.00 0.00 C ATOM 357 O LYS A 26 -5.222 -0.965 0.121 1.00 0.00 O ATOM 358 CB LYS A 26 -6.391 -1.826 2.874 1.00 0.00 C ATOM 359 CG LYS A 26 -7.122 -1.689 4.201 1.00 0.00 C ATOM 360 CD LYS A 26 -8.430 -0.936 4.053 1.00 0.00 C ATOM 361 CE LYS A 26 -9.136 -0.775 5.386 1.00 0.00 C ATOM 362 NZ LYS A 26 -8.264 -0.132 6.404 1.00 0.00 N ATOM 0 H LYS A 26 -6.604 0.686 1.310 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.823 -0.432 3.318 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.131 -1.970 2.086 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.781 -2.729 2.908 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.318 -2.680 4.611 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.483 -1.169 4.915 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.238 0.046 3.621 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.080 -1.468 3.358 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -10.036 -0.176 5.249 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.455 -1.752 5.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.828 0.527 6.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.853 -0.862 7.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.501 0.389 5.928 1.00 0.00 H new ATOM 376 N CYS A 27 -3.503 -1.493 1.461 1.00 0.00 N ATOM 377 CA CYS A 27 -2.729 -2.162 0.448 1.00 0.00 C ATOM 378 C CYS A 27 -3.166 -3.610 0.434 1.00 0.00 C ATOM 379 O CYS A 27 -3.184 -4.247 1.489 1.00 0.00 O ATOM 380 CB CYS A 27 -1.241 -2.082 0.774 1.00 0.00 C ATOM 381 SG CYS A 27 -0.627 -0.411 1.184 1.00 0.00 S ATOM 0 H CYS A 27 -3.020 -1.391 2.354 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.888 -1.692 -0.522 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.033 -2.745 1.614 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.677 -2.460 -0.079 1.00 0.00 H new ATOM 386 N THR A 28 -3.541 -4.118 -0.725 1.00 0.00 N ATOM 387 CA THR A 28 -4.094 -5.460 -0.819 1.00 0.00 C ATOM 388 C THR A 28 -3.118 -6.402 -1.521 1.00 0.00 C ATOM 389 O THR A 28 -3.053 -6.376 -2.771 1.00 0.00 O ATOM 390 CB THR A 28 -5.452 -5.458 -1.566 1.00 0.00 C ATOM 391 OG1 THR A 28 -5.259 -5.091 -2.935 1.00 0.00 O ATOM 392 CG2 THR A 28 -6.434 -4.488 -0.921 1.00 0.00 C ATOM 393 OXT THR A 28 -2.424 -7.172 -0.824 1.00 0.00 O ATOM 0 H THR A 28 -3.474 -3.624 -1.615 1.00 0.00 H new ATOM 0 HA THR A 28 -4.260 -5.816 0.198 1.00 0.00 H new ATOM 0 HB THR A 28 -5.866 -6.465 -1.508 1.00 0.00 H new ATOM 0 HG1 THR A 28 -4.590 -5.681 -3.341 1.00 0.00 H new ATOM 0 HG21 THR A 28 -7.377 -4.509 -1.467 1.00 0.00 H new ATOM 0 HG22 THR A 28 -6.607 -4.781 0.115 1.00 0.00 H new ATOM 0 HG23 THR A 28 -6.021 -3.480 -0.949 1.00 0.00 H new TER 401 THR A 28